For BMRB entry 18716: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.842 123.842 125.389 -1.547 RESID 3 (A): HA 4.328 4.328 4.490 -0.162 RESID 3 (A): CA 52.537 52.537 52.146 0.391 RESID 3 (A): CB 17.251 17.251 19.661 -2.410 RESID 3 (A): H 8.183 8.183 8.427 -0.244 RESID 4 (R): N 120.165 120.165 119.411 0.754 RESID 4 (R): HA 4.256 4.256 4.584 -0.328 RESID 4 (R): CA 55.965 55.965 55.692 0.273 RESID 4 (R): CB 30.961 30.961 29.739 1.222 RESID 4 (R): H 8.429 8.429 8.166 0.263 RESID 5 (A): N 125.165 125.165 128.203 -3.038 RESID 5 (A): HA 4.282 4.282 4.233 0.049 RESID 5 (A): CA 52.371 52.371 52.248 0.123 RESID 5 (A): CB 19.672 19.672 19.557 0.115 RESID 5 (A): H 8.370 8.370 8.383 -0.013 RESID 6 (S): N 114.540 114.540 116.020 -1.480 RESID 6 (S): HA 4.479 4.479 4.503 -0.024 RESID 6 (S): CA 57.804 57.804 58.502 -0.698 RESID 6 (S): CB 64.034 64.034 64.175 -0.142 RESID 6 (S): H 8.134 8.134 8.510 -0.376 RESID 7 (V): N 121.415 121.415 123.612 -2.197 RESID 7 (V): HA 3.617 3.617 4.013 -0.396 RESID 7 (V): CA 65.711 65.711 63.488 2.223 RESID 7 (V): CB 31.936 31.936 31.921 0.015 RESID 7 (V): H 8.119 8.119 8.127 -0.008 RESID 8 (L): N 115.478 115.478 118.032 -2.554 RESID 8 (L): HA 4.914 4.914 4.765 0.149 RESID 8 (L): CA 52.475 52.475 53.139 -0.664 RESID 8 (L): CB 44.314 44.314 42.943 1.371 RESID 8 (L): H 7.382 7.382 7.560 -0.178 RESID 9 (S): N 118.290 118.290 119.197 -0.907 RESID 9 (S): HA 4.606 4.606 4.468 0.138 RESID 9 (S): CA 57.197 57.197 57.638 -0.441 RESID 9 (S): CB 65.426 65.426 65.011 0.415 RESID 9 (S): H 9.166 9.166 8.813 0.353 RESID 10 (G): N 109.228 109.228 108.647 0.581 RESID 10 (G): CA 47.674 47.674 47.042 0.632 RESID 10 (G): H 8.959 8.959 8.663 0.296 RESID 11 (G): N 111.102 111.102 109.752 1.350 RESID 11 (G): CA 46.661 46.661 46.488 0.173 RESID 11 (G): H 8.782 8.782 7.790 0.992 RESID 12 (E): N 120.165 120.165 122.078 -1.913 RESID 12 (E): HA 3.950 3.950 3.982 -0.032 RESID 12 (E): CA 59.096 59.096 58.837 0.259 RESID 12 (E): CB 31.290 31.290 29.447 1.843 RESID 12 (E): H 7.751 7.751 7.585 0.166 RESID 13 (L): N 121.415 121.415 121.776 -0.361 RESID 13 (L): HA 4.108 4.108 4.045 0.063 RESID 13 (L): CA 58.062 58.062 58.372 -0.310 RESID 13 (L): CB 40.936 40.936 41.803 -0.867 RESID 13 (L): H 8.340 8.340 8.382 -0.042 RESID 14 (D): N 116.415 116.415 119.688 -3.273 RESID 14 (D): HA 4.393 4.393 4.340 0.053 RESID 14 (D): CA 57.136 57.136 57.638 -0.502 RESID 14 (D): CB 41.086 41.086 40.227 0.859 RESID 14 (D): H 7.574 7.574 7.859 -0.285 RESID 15 (K): N 115.478 115.478 120.322 -4.844 RESID 15 (K): HA 4.046 4.046 4.093 -0.047 RESID 15 (K): CA 58.402 58.402 59.431 -1.029 RESID 15 (K): CB 32.359 32.359 32.541 -0.182 RESID 15 (K): H 7.117 7.117 7.649 -0.532 RESID 16 (W): N 121.693 121.693 121.253 0.440 RESID 16 (W): HA 4.025 4.025 4.153 -0.128 RESID 16 (W): CA 60.286 60.286 60.585 -0.299 RESID 16 (W): CB 31.113 31.113 29.600 1.513 RESID 16 (W): H 8.646 8.646 8.249 0.397 RESID 17 (E): N 127.710 127.710 116.678 11.032 RESID 17 (E): HA 4.691 4.691 4.348 0.343 RESID 17 (E): CA 56.769 56.769 58.801 -2.032 RESID 17 (E): CB 29.745 29.745 29.497 0.248 RESID 17 (E): H 7.571 7.571 8.166 -0.595 RESID 18 (K): N 115.790 115.790 118.637 -2.847 RESID 18 (K): HA 4.497 4.497 4.180 0.317 RESID 18 (K): CA 55.569 55.569 57.936 -2.367 RESID 18 (K): CB 33.939 33.939 33.093 0.846 RESID 18 (K): H 7.456 7.456 7.240 0.216 RESID 19 (I): N 124.228 124.228 119.177 5.051 RESID 19 (I): HA 3.557 3.557 4.007 -0.450 RESID 19 (I): CA 63.120 63.120 63.593 -0.473 RESID 19 (I): CB 38.182 38.182 37.772 0.410 RESID 19 (I): H 7.633 7.633 8.003 -0.370 RESID 20 (R): N 125.790 125.790 123.933 1.857 RESID 20 (R): HA 4.428 4.428 4.440 -0.012 RESID 20 (R): CA 56.495 56.495 54.904 1.591 RESID 20 (R): CB 31.537 31.537 31.945 -0.408 RESID 20 (R): H 8.031 8.031 8.125 -0.094 RESID 21 (L): N 120.165 120.165 119.377 0.788 RESID 21 (L): HA 3.431 3.431 3.845 -0.414 RESID 21 (L): CA 58.235 58.235 56.607 1.628 RESID 21 (L): CB 41.554 41.554 41.971 -0.417 RESID 21 (L): H 7.810 7.810 8.020 -0.210 RESID 22 (R): N 119.540 119.540 113.837 5.703 RESID 22 (R): HA 4.845 4.845 4.675 0.170 RESID 22 (R): CA 52.844 52.844 52.922 -0.078 RESID 22 (R): CB 31.617 31.617 29.738 1.879 RESID 22 (R): H 8.974 8.974 7.348 1.626 RESID 23 (P): HA 4.360 4.360 4.340 0.020 RESID 23 (P): CA 63.436 63.436 64.529 -1.093 RESID 23 (P): CB 31.565 31.565 31.821 -0.256 RESID 24 (G): N 112.665 112.665 108.251 4.414 RESID 24 (G): CA 45.805 45.805 44.180 1.625 RESID 24 (G): H 9.138 9.138 8.187 0.951 RESID 25 (G): N 107.978 107.978 107.172 0.806 RESID 25 (G): CA 44.572 44.572 44.574 -0.002 RESID 25 (G): H 8.134 8.134 7.348 0.786 RESID 26 (K): N 117.665 117.665 119.711 -2.046 RESID 26 (K): HA 4.264 4.264 4.495 -0.231 RESID 26 (K): CA 56.853 56.853 56.154 0.699 RESID 26 (K): CB 34.056 34.056 32.786 1.270 RESID 26 (K): H 8.665 8.665 8.297 0.368 RESID 27 (K): N 117.925 117.925 119.639 -1.714 RESID 27 (K): HA 4.311 4.311 4.520 -0.209 RESID 27 (K): CA 57.211 57.211 55.659 1.552 RESID 27 (K): CB 33.878 33.878 34.262 -0.384 RESID 27 (K): H 7.817 7.817 7.829 -0.012 RESID 28 (Q): N 122.978 122.978 121.745 1.233 RESID 28 (Q): HA 4.816 4.816 4.344 0.472 RESID 28 (Q): CA 54.473 54.473 55.175 -0.702 RESID 28 (Q): CB 34.054 34.054 30.399 3.655 RESID 28 (Q): H 8.458 8.458 8.363 0.095 RESID 29 (Y): N 119.540 119.540 118.789 0.751 RESID 29 (Y): HA 3.732 3.732 4.429 -0.697 RESID 29 (Y): CA 61.010 61.010 59.977 1.034 RESID 29 (Y): CB 37.216 37.216 39.338 -2.122 RESID 29 (Y): H 7.824 7.824 8.341 -0.517 RESID 30 (K): N 117.978 117.978 119.917 -1.939 RESID 30 (K): HA 5.216 5.216 4.874 0.342 RESID 30 (K): CA 54.065 54.065 54.633 -0.568 RESID 30 (K): CB 38.588 38.588 36.212 2.376 RESID 30 (K): H 10.610 10.610 9.191 1.419 RESID 31 (L): N 128.602 128.602 123.890 4.712 RESID 31 (L): HA 4.181 4.181 4.105 0.076 RESID 31 (L): CA 59.234 59.234 58.587 0.647 RESID 31 (L): CB 41.002 41.002 41.728 -0.726 RESID 31 (L): H 9.991 9.991 9.031 0.960 RESID 32 (K): N 115.165 115.165 118.639 -3.474 RESID 32 (K): HA 4.145 4.145 3.938 0.207 RESID 32 (K): CA 59.097 59.097 59.378 -0.281 RESID 32 (K): CB 31.559 31.559 31.805 -0.246 RESID 32 (K): H 8.399 8.399 8.631 -0.232 RESID 33 (H): N 119.540 119.540 116.768 2.772 RESID 33 (H): HA 4.604 4.604 4.737 -0.133 RESID 33 (H): CA 62.891 62.891 59.439 3.452 RESID 33 (H): CB 32.784 32.784 30.455 2.329 RESID 33 (H): H 8.193 8.193 8.011 0.182 RESID 34 (I): N 119.540 119.540 119.978 -0.438 RESID 34 (I): HA 3.794 3.794 3.774 0.020 RESID 34 (I): CA 63.848 63.848 64.863 -1.015 RESID 34 (I): CB 36.979 36.979 37.617 -0.638 RESID 34 (I): H 7.898 7.898 7.531 0.367 RESID 35 (V): N 122.040 122.040 118.392 3.648 RESID 35 (V): HA 3.612 3.612 3.839 -0.227 RESID 35 (V): CA 66.746 66.746 66.363 0.383 RESID 35 (V): CB 32.142 32.142 31.523 0.619 RESID 35 (V): H 7.706 7.706 8.393 -0.687 RESID 36 (W): N 119.986 119.986 122.753 -2.767 RESID 36 (W): HA 4.233 4.233 4.207 0.026 RESID 36 (W): CA 62.110 62.110 62.298 -0.188 RESID 36 (W): CB 28.412 28.412 29.221 -0.809 RESID 36 (W): H 8.452 8.452 7.971 0.481 RESID 37 (A): N 120.478 120.478 119.203 1.275 RESID 37 (A): HA 3.392 3.392 3.580 -0.188 RESID 37 (A): CA 55.137 55.137 54.861 0.277 RESID 37 (A): CB 17.430 17.430 18.242 -0.812 RESID 37 (A): H 8.311 8.311 8.388 -0.077 RESID 38 (S): N 111.415 111.415 113.730 -2.315 RESID 38 (S): HA 3.906 3.906 4.090 -0.184 RESID 38 (S): CA 62.801 62.801 62.201 0.600 RESID 38 (S): CB 62.829 62.829 63.161 -0.332 RESID 38 (S): H 8.259 8.259 7.772 0.487 RESID 39 (R): N 119.852 119.852 121.109 -1.257 RESID 39 (R): HA 4.146 4.146 4.014 0.132 RESID 39 (R): CA 58.410 58.410 59.153 -0.743 RESID 39 (R): CB 30.008 30.008 30.167 -0.159 RESID 39 (R): H 7.559 7.559 7.461 0.098 RESID 40 (E): N 121.102 121.102 119.602 1.500 RESID 40 (E): HA 3.787 3.787 3.877 -0.090 RESID 40 (E): CA 58.281 58.281 58.562 -0.281 RESID 40 (E): CB 29.674 29.674 28.883 0.791 RESID 40 (E): H 8.222 8.222 7.514 0.708 RESID 41 (L): N 117.040 117.040 120.157 -3.117 RESID 41 (L): HA 3.960 3.960 4.126 -0.166 RESID 41 (L): CA 58.297 58.297 57.809 0.488 RESID 41 (L): CB 40.180 40.180 42.045 -1.865 RESID 41 (L): H 8.016 8.016 7.698 0.318 RESID 42 (E): N 117.352 117.352 118.686 -1.334 RESID 42 (E): HA 4.127 4.127 4.035 0.092 RESID 42 (E): CA 59.571 59.571 58.654 0.917 RESID 42 (E): CB 29.665 29.665 29.043 0.622 RESID 42 (E): H 7.559 7.559 7.722 -0.163 RESID 43 (R): N 119.540 119.540 118.975 0.565 RESID 43 (R): HA 4.027 4.027 4.004 0.023 RESID 43 (R): CA 58.601 58.601 58.112 0.489 RESID 43 (R): CB 29.665 29.665 30.049 -0.384 RESID 43 (R): H 7.647 7.647 7.221 0.426 RESID 44 (F): N 117.665 117.665 118.292 -0.627 RESID 44 (F): HA 4.616 4.616 4.626 -0.010 RESID 44 (F): CA 57.425 57.425 57.094 0.331 RESID 44 (F): CB 39.154 39.154 38.181 0.973 RESID 44 (F): H 7.529 7.529 7.661 -0.132 RESID 45 (A): N 118.915 118.915 119.609 -0.694 RESID 45 (A): HA 4.015 4.015 3.960 0.055 RESID 45 (A): CA 53.414 53.414 53.223 0.191 RESID 45 (A): CB 16.281 16.281 17.127 -0.846 RESID 45 (A): H 7.928 7.928 7.708 0.220 RESID 46 (V): N 119.540 119.540 119.425 0.115 RESID 46 (V): HA 4.095 4.095 4.209 -0.114 RESID 46 (V): CA 60.789 60.789 60.194 0.595 RESID 46 (V): CB 33.420 33.420 32.734 0.686 RESID 46 (V): H 7.765 7.765 7.623 0.142 RESID 47 (N): N 125.790 125.790 127.297 -1.507 RESID 47 (N): HA 4.646 4.646 5.034 -0.388 RESID 47 (N): CA 50.997 50.997 52.718 -1.721 RESID 47 (N): CB 39.086 39.086 38.377 0.709 RESID 47 (N): H 8.399 8.399 8.764 -0.365 RESID 48 (P): HA 4.222 4.222 4.367 -0.145 RESID 48 (P): CA 64.314 64.314 64.234 0.081 RESID 48 (P): CB 31.740 31.740 31.764 -0.024 RESID 49 (G): N 108.290 108.290 107.788 0.502 RESID 49 (G): CA 46.530 46.530 46.176 0.354 RESID 49 (G): H 8.620 8.620 8.591 0.029 RESID 50 (L): N 121.728 121.728 121.680 0.048 RESID 50 (L): HA 4.137 4.137 4.152 -0.015 RESID 50 (L): CA 57.299 57.299 56.135 1.165 RESID 50 (L): CB 41.563 41.563 41.779 -0.216 RESID 50 (L): H 7.765 7.765 7.521 0.243 RESID 51 (L): N 112.040 112.040 118.433 -6.393 RESID 51 (L): HA 4.226 4.226 4.174 0.052 RESID 51 (L): CA 56.507 56.507 57.034 -0.527 RESID 51 (L): CB 42.490 42.490 41.930 0.560 RESID 51 (L): H 7.412 7.412 7.773 -0.361 RESID 52 (E): N 114.540 114.540 114.060 0.480 RESID 52 (E): HA 4.055 4.055 4.445 -0.390 RESID 52 (E): CA 58.384 58.384 55.149 3.235 RESID 52 (E): CB 31.058 31.058 29.415 1.643 RESID 52 (E): H 7.500 7.500 7.539 -0.039 RESID 53 (T): N 122.978 122.978 110.728 12.250 RESID 53 (T): HA 4.402 4.402 4.567 -0.165 RESID 53 (T): CA 58.306 58.306 60.090 -1.784 RESID 53 (T): CB 73.222 73.222 71.644 1.578 RESID 53 (T): H 7.235 7.235 7.562 -0.327 RESID 54 (S): N 119.228 119.228 121.509 -2.281 RESID 54 (S): HA 4.043 4.043 4.300 -0.257 RESID 54 (S): CA 62.657 62.657 61.510 1.147 RESID 54 (S): CB 62.562 62.562 62.872 -0.310 RESID 54 (S): H 9.313 9.313 8.838 0.475 RESID 55 (E): N 121.233 121.233 120.118 1.115 RESID 55 (E): HA 4.069 4.069 4.286 -0.217 RESID 55 (E): CA 59.675 59.675 58.605 1.070 RESID 55 (E): CB 28.999 28.999 29.633 -0.634 RESID 55 (E): H 8.975 8.975 8.470 0.505 RESID 56 (G): N 110.790 110.790 109.074 1.716 RESID 56 (G): CA 47.866 47.866 47.300 0.566 RESID 56 (G): H 8.517 8.517 8.322 0.195 RESID 57 (C): N 118.602 118.602 119.420 -0.818 RESID 57 (C): HA 4.024 4.024 4.153 -0.129 RESID 57 (C): CA 64.602 64.602 62.816 1.786 RESID 57 (C): CB 47.795 47.795 27.336 20.459 RESID 57 (C): H 8.134 8.134 8.394 -0.260 RESID 58 (R): N 119.540 119.540 119.307 0.233 RESID 58 (R): HA 3.550 3.550 3.334 0.216 RESID 58 (R): CA 59.707 59.707 59.045 0.662 RESID 58 (R): CB 29.449 29.449 29.899 -0.450 RESID 58 (R): H 8.488 8.488 7.466 1.022 RESID 59 (Q): N 119.852 119.852 119.211 0.641 RESID 59 (Q): HA 4.052 4.052 4.009 0.043 RESID 59 (Q): CA 59.400 59.400 58.931 0.469 RESID 59 (Q): CB 28.234 28.234 28.725 -0.491 RESID 59 (Q): H 8.016 8.016 7.508 0.508 RESID 60 (I): N 120.790 120.790 119.713 1.077 RESID 60 (I): HA 3.612 3.612 3.702 -0.090 RESID 60 (I): CA 65.651 65.651 65.457 0.195 RESID 60 (I): CB 37.850 37.850 37.795 0.055 RESID 60 (I): H 8.163 8.163 8.204 -0.041 RESID 61 (L): N 118.915 118.915 117.755 1.160 RESID 61 (L): HA 3.895 3.895 4.128 -0.233 RESID 61 (L): CA 58.654 58.654 56.851 1.803 RESID 61 (L): CB 40.776 40.776 41.096 -0.320 RESID 61 (L): H 8.370 8.370 7.446 0.924 RESID 62 (G): N 104.332 104.332 107.364 -3.032 RESID 62 (G): CA 47.184 47.184 46.648 0.536 RESID 62 (G): H 7.883 7.883 7.778 0.105 RESID 63 (Q): N 119.852 119.852 119.021 0.831 RESID 63 (Q): HA 4.148 4.148 4.172 -0.024 RESID 63 (Q): CA 57.873 57.873 58.012 -0.139 RESID 63 (Q): CB 29.115 29.115 29.225 -0.110 RESID 63 (Q): H 7.795 7.795 7.584 0.211 RESID 64 (L): N 117.040 117.040 119.923 -2.883 RESID 64 (L): HA 4.258 4.258 4.022 0.236 RESID 64 (L): CA 56.183 56.183 57.125 -0.942 RESID 64 (L): CB 44.198 44.198 41.807 2.391 RESID 64 (L): H 8.252 8.252 7.607 0.645 RESID 65 (Q): N 118.915 118.915 119.603 -0.688 RESID 65 (Q): HA 3.779 3.779 3.816 -0.037 RESID 65 (Q): CA 61.547 61.547 61.003 0.544 RESID 65 (Q): CB 25.864 25.864 26.613 -0.749 RESID 65 (Q): H 8.104 8.104 8.163 -0.059 RESID 66 (P): HA 4.383 4.383 4.310 0.073 RESID 66 (P): CA 65.917 65.917 64.802 1.115 RESID 66 (P): CB 31.099 31.099 31.067 0.032 RESID 67 (S): N 111.415 111.415 114.535 -3.120 RESID 67 (S): HA 4.493 4.493 4.331 0.162 RESID 67 (S): CA 59.696 59.696 60.230 -0.534 RESID 67 (S): CB 64.031 64.031 63.092 0.939 RESID 67 (S): H 7.824 7.824 7.515 0.309 RESID 68 (L): N 121.102 121.102 122.037 -0.935 RESID 68 (L): HA 3.816 3.816 3.838 -0.022 RESID 68 (L): CA 57.948 57.948 57.770 0.178 RESID 68 (L): CB 41.769 41.769 41.441 0.328 RESID 68 (L): H 7.647 7.647 7.987 -0.340 RESID 69 (Q): N 116.415 116.415 118.719 -2.304 RESID 69 (Q): HA 4.069 4.069 4.050 0.019 RESID 69 (Q): CA 58.470 58.470 58.142 0.328 RESID 69 (Q): CB 28.428 28.428 28.856 -0.428 RESID 69 (Q): H 8.060 8.060 8.243 -0.183 RESID 70 (T): N 106.728 106.728 112.912 -6.184 RESID 70 (T): HA 4.481 4.481 4.472 0.009 RESID 70 (T): CA 61.291 61.291 61.183 0.108 RESID 70 (T): CB 69.415 69.415 68.996 0.419 RESID 70 (T): H 7.515 7.515 7.606 -0.091 RESID 71 (G): N 109.540 109.540 109.584 -0.044 RESID 71 (G): CA 45.553 45.553 43.768 1.785 RESID 71 (G): H 7.692 7.692 7.484 0.208 RESID 72 (S): N 114.540 114.540 115.958 -1.418 RESID 72 (S): HA 4.625 4.625 4.689 -0.064 RESID 72 (S): CA 57.319 57.319 56.848 0.471 RESID 72 (S): CB 64.599 64.599 65.097 -0.499 RESID 72 (S): H 8.045 8.045 8.150 -0.105 RESID 73 (E): N 124.228 124.228 120.828 3.400 RESID 73 (E): HA 4.087 4.087 4.021 0.066 RESID 73 (E): CA 59.380 59.380 59.680 -0.300 RESID 73 (E): CB 29.302 29.302 29.595 -0.293 RESID 73 (E): H 9.092 9.092 8.914 0.178 RESID 74 (E): N 120.165 120.165 119.079 1.086 RESID 74 (E): HA 4.258 4.258 4.343 -0.085 RESID 74 (E): CA 60.306 60.306 59.575 0.731 RESID 74 (E): CB 29.462 29.462 29.759 -0.297 RESID 74 (E): H 8.665 8.665 7.785 0.880 RESID 75 (L): N 121.415 121.415 120.089 1.326 RESID 75 (L): HA 4.183 4.183 4.065 0.118 RESID 75 (L): CA 57.932 57.932 57.761 0.170 RESID 75 (L): CB 41.178 41.178 42.033 -0.855 RESID 75 (L): H 7.765 7.765 7.934 -0.169 RESID 76 (R): N 119.228 119.228 119.752 -0.524 RESID 76 (R): HA 3.933 3.933 4.018 -0.085 RESID 76 (R): CA 59.682 59.682 60.038 -0.356 RESID 76 (R): CB 29.197 29.197 30.083 -0.886 RESID 76 (R): H 7.868 7.868 8.086 -0.218 RESID 77 (S): N 114.228 114.228 115.853 -1.625 RESID 77 (S): HA 4.263 4.263 4.195 0.068 RESID 77 (S): CA 62.668 62.668 62.595 0.073 RESID 77 (S): CB 62.849 62.849 62.934 -0.085 RESID 77 (S): H 8.576 8.576 7.974 0.602 RESID 78 (L): N 125.790 125.790 124.003 1.787 RESID 78 (L): HA 4.421 4.421 4.306 0.115 RESID 78 (L): CA 58.962 58.962 58.480 0.482 RESID 78 (L): CB 41.918 41.918 41.913 0.005 RESID 78 (L): H 8.458 8.458 7.856 0.602 RESID 79 (Y): N 119.852 119.852 119.680 0.172 RESID 79 (Y): HA 3.661 3.661 4.038 -0.377 RESID 79 (Y): CA 62.802 62.802 61.628 1.174 RESID 79 (Y): CB 39.194 39.194 38.459 0.735 RESID 79 (Y): H 8.694 8.694 8.539 0.155 RESID 80 (N): N 117.040 117.040 117.235 -0.195 RESID 80 (N): HA 4.284 4.284 4.522 -0.238 RESID 80 (N): CA 55.787 55.787 56.166 -0.379 RESID 80 (N): CB 37.839 37.839 38.059 -0.220 RESID 80 (N): H 8.871 8.871 8.569 0.302 RESID 81 (T): N 115.790 115.790 119.055 -3.265 RESID 81 (T): HA 3.945 3.945 4.335 -0.390 RESID 81 (T): CA 67.855 67.855 67.228 0.627 RESID 81 (T): CB 69.140 69.140 69.226 -0.086 RESID 81 (T): H 8.119 8.119 8.085 0.034 RESID 82 (I): N 121.102 121.102 121.039 0.063 RESID 82 (I): HA 3.668 3.668 3.774 -0.106 RESID 82 (I): CA 64.520 64.520 65.631 -1.111 RESID 82 (I): CB 36.486 36.486 37.452 -0.966 RESID 82 (I): H 8.090 8.090 8.680 -0.590 RESID 83 (A): N 125.165 125.165 121.797 3.368 RESID 83 (A): HA 3.891 3.891 3.943 -0.052 RESID 83 (A): CA 55.855 55.855 55.244 0.611 RESID 83 (A): CB 17.841 17.841 17.959 -0.117 RESID 83 (A): H 8.782 8.782 7.508 1.274 RESID 84 (V): N 117.665 117.665 119.643 -1.978 RESID 84 (V): HA 3.328 3.328 3.659 -0.331 RESID 84 (V): CA 67.465 67.465 66.007 1.458 RESID 84 (V): CB 30.695 30.695 30.990 -0.295 RESID 84 (V): H 7.795 7.795 7.485 0.310 RESID 85 (L): N 122.040 122.040 120.507 1.533 RESID 85 (L): HA 3.815 3.815 3.956 -0.141 RESID 85 (L): CA 58.310 58.310 58.031 0.280 RESID 85 (L): CB 42.148 42.148 41.522 0.626 RESID 85 (L): H 8.163 8.163 8.093 0.070 RESID 86 (Y): N 118.915 118.915 120.494 -1.579 RESID 86 (Y): HA 3.912 3.912 4.092 -0.180 RESID 86 (Y): CA 62.818 62.818 61.297 1.521 RESID 86 (Y): CB 38.287 38.287 37.873 0.414 RESID 86 (Y): H 9.062 9.062 7.909 1.153 RESID 87 (C): N 116.102 116.102 116.761 -0.659 RESID 87 (C): HA 3.794 3.794 3.651 0.143 RESID 87 (C): CA 65.966 65.966 63.895 2.071 RESID 87 (C): CB 46.557 46.557 26.486 20.071 RESID 87 (C): H 7.515 7.515 7.869 -0.354 RESID 88 (V): N 119.978 119.978 119.147 0.831 RESID 88 (V): HA 3.878 3.878 3.757 0.121 RESID 88 (V): CA 66.421 66.421 66.513 -0.092 RESID 88 (V): CB 31.587 31.587 31.193 0.394 RESID 88 (V): H 8.429 8.429 7.422 1.007 RESID 89 (H): N 118.915 118.915 115.732 3.183 RESID 89 (H): HA 4.875 4.875 4.597 0.278 RESID 89 (H): CA 57.120 57.120 56.527 0.593 RESID 89 (H): CB 29.083 29.083 29.354 -0.271 RESID 89 (H): H 8.797 8.797 7.482 1.315 RESID 90 (Q): N 116.728 116.728 117.384 -0.656 RESID 90 (Q): HA 4.385 4.385 4.328 0.057 RESID 90 (Q): CA 55.289 55.289 54.900 0.389 RESID 90 (Q): CB 30.952 30.952 28.441 2.511 RESID 90 (Q): H 7.986 7.986 7.392 0.594 RESID 91 (R): N 115.165 115.165 116.796 -1.631 RESID 91 (R): HA 4.013 4.013 3.873 0.140 RESID 91 (R): CA 57.183 57.183 57.239 -0.056 RESID 91 (R): CB 26.049 26.049 28.024 -1.975 RESID 91 (R): H 7.883 7.883 7.687 0.196 RESID 92 (I): N 120.087 120.087 118.790 1.297 RESID 92 (I): HA 3.985 3.985 4.174 -0.189 RESID 92 (I): CA 60.656 60.656 60.539 0.117 RESID 92 (I): CB 38.930 38.930 39.553 -0.623 RESID 92 (I): H 8.335 8.335 7.878 0.457 RESID 93 (D): N 129.228 129.228 124.634 4.594 RESID 93 (D): HA 4.485 4.485 4.958 -0.473 RESID 93 (D): CA 55.043 55.043 52.819 2.224 RESID 93 (D): CB 40.396 40.396 41.823 -1.427 RESID 93 (D): H 8.620 8.620 8.466 0.154 RESID 94 (V): N 115.790 115.790 117.337 -1.547 RESID 94 (V): HA 4.633 4.633 4.388 0.245 RESID 94 (V): CA 59.120 59.120 59.618 -0.498 RESID 94 (V): CB 35.512 35.512 34.413 1.099 RESID 94 (V): H 7.751 7.751 8.208 -0.457 RESID 95 (K): N 118.915 118.915 118.544 0.371 RESID 95 (K): HA 4.393 4.393 4.473 -0.080 RESID 95 (K): CA 56.671 56.671 57.044 -0.373 RESID 95 (K): CB 34.008 34.008 34.119 -0.111 RESID 95 (K): H 9.239 9.239 8.429 0.810 RESID 96 (D): N 112.040 112.040 115.038 -2.998 RESID 96 (D): HA 5.562 5.562 5.232 0.330 RESID 96 (D): CA 52.829 52.829 52.739 0.090 RESID 96 (D): CB 44.604 44.604 43.490 1.114 RESID 96 (D): H 7.412 7.412 7.688 -0.276 RESID 97 (T): N 109.540 109.540 114.531 -4.991 RESID 97 (T): HA 3.661 3.661 4.013 -0.352 RESID 97 (T): CA 65.947 65.947 67.056 -1.109 RESID 97 (T): CB 70.285 70.285 68.869 1.416 RESID 97 (T): H 7.250 7.250 8.407 -1.157 RESID 98 (K): N 121.102 121.102 121.125 -0.023 RESID 98 (K): HA 3.945 3.945 3.978 -0.033 RESID 98 (K): CA 59.628 59.628 59.416 0.212 RESID 98 (K): CB 31.927 31.927 32.035 -0.108 RESID 98 (K): H 7.868 7.868 7.955 -0.087 RESID 99 (E): N 119.228 119.228 118.720 0.508 RESID 99 (E): HA 4.077 4.077 4.176 -0.099 RESID 99 (E): CA 59.795 59.795 59.688 0.107 RESID 99 (E): CB 30.246 30.246 29.079 1.167 RESID 99 (E): H 8.384 8.384 8.518 -0.134 RESID 100 (A): N 118.915 118.915 121.638 -2.723 RESID 100 (A): HA 4.386 4.386 4.096 0.290 RESID 100 (A): CA 55.396 55.396 54.989 0.407 RESID 100 (A): CB 19.759 19.759 18.252 1.507 RESID 100 (A): H 7.382 7.382 7.495 -0.113 RESID 101 (L): N 117.978 117.978 118.704 -0.726 RESID 101 (L): HA 4.020 4.020 3.890 0.130 RESID 101 (L): CA 57.975 57.975 57.889 0.086 RESID 101 (L): CB 41.493 41.493 41.293 0.200 RESID 101 (L): H 8.119 8.119 7.666 0.453 RESID 102 (D): N 120.478 120.478 119.071 1.407 RESID 102 (D): HA 4.367 4.367 4.391 -0.024 RESID 102 (D): CA 57.352 57.352 57.417 -0.065 RESID 102 (D): CB 39.722 39.722 40.063 -0.341 RESID 102 (D): H 8.679 8.679 8.085 0.594 RESID 103 (K): N 120.165 120.165 120.480 -0.315 RESID 103 (K): HA 4.164 4.164 4.203 -0.039 RESID 103 (K): CA 58.364 58.364 58.866 -0.502 RESID 103 (K): CB 31.532 31.532 32.475 -0.943 RESID 103 (K): H 8.207 8.207 7.446 0.761 RESID 104 (I): N 119.852 119.852 119.802 0.050 RESID 104 (I): HA 3.810 3.810 3.838 -0.028 RESID 104 (I): CA 64.608 64.608 65.352 -0.744 RESID 104 (I): CB 37.434 37.434 38.047 -0.613 RESID 104 (I): H 8.163 8.163 8.371 -0.208 RESID 105 (E): N 121.415 121.415 120.674 0.741 RESID 105 (E): HA 4.035 4.035 4.143 -0.108 RESID 105 (E): CA 59.634 59.634 58.975 0.659 RESID 105 (E): CB 32.756 32.756 29.851 2.905 RESID 105 (E): H 8.001 8.001 8.408 -0.407 RESID 106 (E): N 119.228 119.228 120.406 -1.178 RESID 106 (E): HA 4.090 4.090 4.101 -0.011 RESID 106 (E): CA 59.267 59.267 59.513 -0.246 RESID 106 (E): CB 29.597 29.597 29.738 -0.141 RESID 106 (E): H 8.031 8.031 7.940 0.091 RESID 107 (E): N 118.915 118.915 118.295 0.620 RESID 107 (E): HA 4.073 4.073 4.115 -0.042 RESID 107 (E): CA 59.341 59.341 58.709 0.632 RESID 107 (E): CB 29.870 29.870 29.849 0.021 RESID 107 (E): H 8.016 8.016 8.034 -0.018 RESID 108 (Q): N 118.290 118.290 119.042 -0.752 RESID 108 (Q): HA 4.147 4.147 4.196 -0.049 RESID 108 (Q): CA 58.407 58.407 58.278 0.129 RESID 108 (Q): CB 28.845 28.845 28.796 0.049 RESID 108 (Q): H 8.252 8.252 7.560 0.692 RESID 109 (N): N 118.290 118.290 118.375 -0.085 RESID 109 (N): HA 4.617 4.617 4.527 0.090 RESID 109 (N): CA 54.882 54.882 55.807 -0.925 RESID 109 (N): CB 38.525 38.525 38.279 0.246 RESID 109 (N): H 8.252 8.252 8.305 -0.053 RESID 110 (K): N 120.478 120.478 118.696 1.782 RESID 110 (K): HA 4.230 4.230 4.314 -0.084 RESID 110 (K): CA 58.311 58.311 58.359 -0.048 RESID 110 (K): CB 32.691 32.691 32.813 -0.122 RESID 110 (K): H 8.031 8.031 7.489 0.542 RESID 111 (S): N 114.540 114.540 112.745 1.795 RESID 111 (S): HA 4.368 4.368 4.533 -0.165 RESID 111 (S): CA 59.764 59.764 58.848 0.916 RESID 111 (S): CB 63.442 63.442 62.538 0.904 RESID 111 (S): H 8.031 8.031 7.495 0.536 RESID 112 (K): N 122.040 122.040 120.971 1.069 RESID 112 (K): HA 4.245 4.245 4.341 -0.096 RESID 112 (K): CA 57.329 57.329 57.610 -0.281 RESID 112 (K): CB 32.775 32.775 33.101 -0.326 RESID 112 (K): H 7.957 7.957 7.752 0.205 RESID 113 (K): N 120.790 120.790 119.343 1.447 RESID 113 (K): HA 4.150 4.150 4.172 -0.022 RESID 113 (K): CA 59.134 59.134 58.442 0.692 RESID 113 (K): CB 32.766 32.766 32.718 0.048 RESID 113 (K): H 8.016 8.016 8.149 -0.133 RESID 114 (K): N 121.728 121.728 117.801 3.927 RESID 114 (K): HA 4.263 4.263 4.364 -0.101 RESID 114 (K): CA 57.185 57.185 55.518 1.667 RESID 114 (K): CB 32.857 32.857 32.157 0.700 RESID 114 (K): H 8.119 8.119 8.190 -0.071 RESID 115 (A): N 124.228 124.228 121.431 2.797 RESID 115 (A): HA 4.268 4.268 4.516 -0.248 RESID 115 (A): CA 53.035 53.035 53.262 -0.227 RESID 115 (A): CB 19.038 19.038 19.959 -0.921 RESID 115 (A): H 8.178 8.178 7.734 0.444 RESID 116 (Q): N 119.228 119.228 118.403 0.825 RESID 116 (Q): HA 4.248 4.248 4.346 -0.098 RESID 116 (Q): CA 56.549 56.549 55.798 0.751 RESID 116 (Q): H 8.237 8.237 8.035 0.202 RESID 117 (Q): N 120.478 120.478 116.378 4.100 RESID 117 (Q): HA 4.269 4.269 4.016 0.253 RESID 117 (Q): CA 56.324 56.324 56.620 -0.296 RESID 117 (Q): CB 29.606 29.606 28.249 1.357 RESID 117 (Q): H 8.266 8.266 8.619 -0.353 RESID 118 (A): N 124.852 124.852 118.200 6.652 RESID 118 (A): HA 4.276 4.276 4.343 -0.067 RESID 118 (A): CA 52.837 52.837 52.811 0.026 RESID 118 (A): CB 19.062 19.062 19.201 -0.139 RESID 118 (A): H 8.266 8.266 7.698 0.568 RESID 119 (A): N 122.978 122.978 122.276 0.702 RESID 119 (A): HA 4.294 4.294 4.561 -0.267 RESID 119 (A): CA 52.637 52.637 51.981 0.656 RESID 119 (A): CB 19.201 19.201 18.728 0.473 RESID 119 (A): H 8.163 8.163 8.232 -0.069 RESID 120 (A): N 122.665 122.665 120.055 2.610 RESID 120 (A): HA 4.277 4.277 4.453 -0.176 RESID 120 (A): CA 52.736 52.736 51.835 0.901 RESID 120 (A): CB 19.167 19.167 18.836 0.331 RESID 120 (A): H 8.163 8.163 7.642 0.521 RESID 121 (D): N 119.228 119.228 119.834 -0.606 RESID 121 (D): HA 4.682 4.682 4.826 -0.144 RESID 121 (D): CA 54.264 54.264 54.309 -0.045 RESID 121 (D): CB 41.128 41.128 40.986 0.142 RESID 121 (D): H 8.252 8.252 8.347 -0.095 RESID 122 (T): N 113.602 113.602 112.304 1.298 RESID 122 (T): HA 4.358 4.358 4.336 0.022 RESID 122 (T): CA 61.971 61.971 62.660 -0.689 RESID 122 (T): CB 69.586 69.586 69.317 0.269 RESID 122 (T): H 8.075 8.075 8.034 0.041 RESID 123 (G): N 110.478 110.478 110.536 -0.058 RESID 123 (G): CA 45.603 45.603 44.593 1.010 RESID 123 (G): H 8.414 8.414 7.981 0.433 RESID 124 (N): N 118.602 118.602 119.145 -0.543 RESID 124 (N): HA 4.608 4.608 4.791 -0.183 RESID 124 (N): CA 54.733 54.733 53.290 1.443 RESID 124 (N): CB 38.538 38.538 38.370 0.168 RESID 124 (N): H 8.266 8.266 8.368 -0.102 RESID 125 (N): N 119.228 119.228 120.930 -1.702 RESID 125 (N): HA 4.724 4.724 4.954 -0.230 RESID 125 (N): CA 53.453 53.453 53.461 -0.008 RESID 125 (N): CB 38.813 38.813 39.683 -0.870 RESID 125 (N): H 8.443 8.443 8.518 -0.075 RESID 126 (S): N 115.790 115.790 117.485 -1.695 RESID 126 (S): HA 4.388 4.388 4.581 -0.193 RESID 126 (S): CA 58.851 58.851 57.865 0.986 RESID 126 (S): CB 63.926 63.926 64.792 -0.866 RESID 126 (S): H 8.266 8.266 8.299 -0.033 RESID 127 (Q): N 121.728 121.728 120.151 1.577 RESID 127 (Q): HA 4.323 4.323 4.426 -0.103 RESID 127 (Q): CA 56.223 56.223 55.630 0.593 RESID 127 (Q): CB 29.168 29.168 29.289 -0.121 RESID 127 (Q): H 8.355 8.355 8.299 0.056 RESID 128 (V): N 119.852 119.852 119.974 -0.122 RESID 128 (V): HA 4.109 4.109 4.311 -0.202 RESID 128 (V): CA 62.665 62.665 61.864 0.801 RESID 128 (V): CB 32.769 32.769 32.629 0.140 RESID 128 (V): H 7.986 7.986 8.317 -0.331 RESID 129 (S): N 117.978 117.978 122.236 -4.258 RESID 129 (S): HA 4.136 4.136 4.798 -0.662 RESID 129 (S): CA 58.404 58.404 57.404 1.000 RESID 129 (S): CB 63.755 63.755 64.061 -0.306 RESID 129 (S): H 8.252 8.252 8.383 -0.131 RESID 130 (Q): N 121.728 121.728 124.515 -2.787 RESID 130 (Q): HA 4.355 4.355 4.512 -0.157 RESID 130 (Q): CA 56.150 56.150 55.028 1.122 RESID 130 (Q): CB 29.373 29.373 29.820 -0.447 RESID 130 (Q): H 8.355 8.355 8.489 -0.134 RESID 131 (N): N 118.290 118.290 118.542 -0.252 RESID 131 (N): HA 4.632 4.632 4.793 -0.161 RESID 131 (N): CA 53.568 53.568 52.903 0.665 RESID 131 (N): H 8.252 8.252 8.420 -0.168 N HA C CA CB H RESID 4 (R): 0.754 -0.328 ----- 0.273 1.222 0.263 RESID 5 (A): -3.038 0.049 ----- 0.123 0.115 -0.013 RESID 6 (S): -1.480 -0.024 ----- -0.698 -0.142 -0.376 RESID 7 (V): -2.197 -0.396 ----- 2.223 0.015 -0.008 RESID 8 (L): -2.554 0.149 ----- -0.664 1.371 -0.178 RESID 9 (S): -0.907 0.138 ----- -0.441 0.415 0.353 RESID 10 (G): 0.581 ----- ----- 0.632 ----- 0.296 RESID 11 (G): 1.350 ----- ----- 0.173 ----- 0.992 RESID 12 (E): -1.913 -0.032 ----- 0.259 1.843 0.166 RESID 13 (L): -0.361 0.063 ----- -0.310 -0.867 -0.042 RESID 14 (D): -3.273 0.053 ----- -0.502 0.859 -0.285 RESID 15 (K): -4.844 -0.047 ----- -1.029 -0.182 -0.532 RESID 16 (W): 0.440 -0.128 ----- -0.299 1.513 0.397 RESID 17 (E): 11.032 0.343 ----- -2.032 0.248 -0.595 RESID 18 (K): -2.847 0.317 ----- -2.367 0.846 0.216 RESID 19 (I): 5.051 -0.450 ----- -0.473 0.410 -0.370 RESID 20 (R): 1.857 -0.012 ----- 1.591 -0.408 -0.094 RESID 21 (L): 0.788 -0.414 ----- 1.628 -0.417 -0.210 RESID 22 (R): 5.703 0.170 ----- -0.078 1.879 1.626 RESID 23 (P): ----- 0.020 ----- -1.093 -0.256 ----- RESID 24 (G): 4.414 ----- ----- 1.625 ----- 0.951 RESID 25 (G): 0.806 ----- ----- -0.002 ----- 0.786 RESID 26 (K): -2.046 -0.231 ----- 0.699 1.270 0.368 RESID 27 (K): -1.714 -0.209 ----- 1.552 -0.384 -0.012 RESID 28 (Q): 1.233 0.472 ----- -0.702 3.655 0.095 RESID 29 (Y): 0.751 -0.697 ----- 1.034 -2.122 -0.517 RESID 30 (K): -1.939 0.342 ----- -0.568 2.376 1.419 RESID 31 (L): 4.712 0.076 ----- 0.647 -0.726 0.960 RESID 32 (K): -3.474 0.207 ----- -0.281 -0.246 -0.232 RESID 33 (H): 2.772 -0.133 ----- 3.452 2.329 0.182 RESID 34 (I): -0.438 0.020 ----- -1.015 -0.638 0.367 RESID 35 (V): 3.648 -0.227 ----- 0.383 0.619 -0.687 RESID 36 (W): -2.767 0.026 ----- -0.188 -0.809 0.481 RESID 37 (A): 1.275 -0.188 ----- 0.277 -0.812 -0.077 RESID 38 (S): -2.315 -0.184 ----- 0.600 -0.332 0.487 RESID 39 (R): -1.257 0.132 ----- -0.743 -0.159 0.098 RESID 40 (E): 1.500 -0.090 ----- -0.281 0.791 0.708 RESID 41 (L): -3.117 -0.166 ----- 0.488 -1.865 0.318 RESID 42 (E): -1.334 0.092 ----- 0.917 0.622 -0.163 RESID 43 (R): 0.565 0.023 ----- 0.489 -0.384 0.426 RESID 44 (F): -0.627 -0.010 ----- 0.331 0.973 -0.132 RESID 45 (A): -0.694 0.055 ----- 0.191 -0.846 0.220 RESID 46 (V): 0.115 -0.114 ----- 0.595 0.686 0.142 RESID 47 (N): -1.507 -0.388 ----- -1.721 0.709 -0.365 RESID 48 (P): ----- -0.145 ----- 0.081 -0.024 ----- RESID 49 (G): 0.502 ----- ----- 0.354 ----- 0.029 RESID 50 (L): 0.048 -0.015 ----- 1.165 -0.216 0.243 RESID 51 (L): -6.393 0.052 ----- -0.527 0.560 -0.361 RESID 52 (E): 0.480 -0.390 ----- 3.235 1.643 -0.039 RESID 53 (T): 12.250 -0.165 ----- -1.784 1.578 -0.327 RESID 54 (S): -2.281 -0.257 ----- 1.147 -0.310 0.475 RESID 55 (E): 1.115 -0.217 ----- 1.070 -0.634 0.505 RESID 56 (G): 1.716 ----- ----- 0.566 ----- 0.195 RESID 57 (C): -0.818 -0.129 ----- 1.786 20.459 -0.260 RESID 58 (R): 0.233 0.216 ----- 0.662 -0.450 1.022 RESID 59 (Q): 0.641 0.043 ----- 0.469 -0.491 0.508 RESID 60 (I): 1.077 -0.090 ----- 0.195 0.055 -0.041 RESID 61 (L): 1.160 -0.233 ----- 1.803 -0.320 0.924 RESID 62 (G): -3.032 ----- ----- 0.536 ----- 0.105 RESID 63 (Q): 0.831 -0.024 ----- -0.139 -0.110 0.211 RESID 64 (L): -2.883 0.236 ----- -0.942 2.391 0.645 RESID 65 (Q): -0.688 -0.037 ----- 0.544 -0.749 -0.059 RESID 66 (P): ----- 0.073 ----- 1.115 0.032 ----- RESID 67 (S): -3.120 0.162 ----- -0.534 0.939 0.309 RESID 68 (L): -0.935 -0.022 ----- 0.178 0.328 -0.340 RESID 69 (Q): -2.304 0.019 ----- 0.328 -0.428 -0.183 RESID 70 (T): -6.184 0.009 ----- 0.108 0.419 -0.091 RESID 71 (G): -0.044 ----- ----- 1.785 ----- 0.208 RESID 72 (S): -1.418 -0.064 ----- 0.471 -0.499 -0.105 RESID 73 (E): 3.400 0.066 ----- -0.300 -0.293 0.178 RESID 74 (E): 1.086 -0.085 ----- 0.731 -0.297 0.880 RESID 75 (L): 1.326 0.118 ----- 0.170 -0.855 -0.169 RESID 76 (R): -0.524 -0.085 ----- -0.356 -0.886 -0.218 RESID 77 (S): -1.625 0.068 ----- 0.073 -0.085 0.602 RESID 78 (L): 1.787 0.115 ----- 0.482 0.005 0.602 RESID 79 (Y): 0.172 -0.377 ----- 1.174 0.735 0.155 RESID 80 (N): -0.195 -0.238 ----- -0.379 -0.220 0.302 RESID 81 (T): -3.265 -0.390 ----- 0.627 -0.086 0.034 RESID 82 (I): 0.063 -0.106 ----- -1.111 -0.966 -0.590 RESID 83 (A): 3.368 -0.052 ----- 0.611 -0.117 1.274 RESID 84 (V): -1.978 -0.331 ----- 1.458 -0.295 0.310 RESID 85 (L): 1.533 -0.141 ----- 0.280 0.626 0.070 RESID 86 (Y): -1.579 -0.180 ----- 1.521 0.414 1.153 RESID 87 (C): -0.659 0.143 ----- 2.071 20.071 -0.354 RESID 88 (V): 0.831 0.121 ----- -0.092 0.394 1.007 RESID 89 (H): 3.183 0.278 ----- 0.593 -0.271 1.315 RESID 90 (Q): -0.656 0.057 ----- 0.389 2.511 0.594 RESID 91 (R): -1.631 0.140 ----- -0.056 -1.975 0.196 RESID 92 (I): 1.297 -0.189 ----- 0.117 -0.623 0.457 RESID 93 (D): 4.594 -0.473 ----- 2.224 -1.427 0.154 RESID 94 (V): -1.547 0.245 ----- -0.498 1.099 -0.457 RESID 95 (K): 0.371 -0.080 ----- -0.373 -0.111 0.810 RESID 96 (D): -2.998 0.330 ----- 0.090 1.114 -0.276 RESID 97 (T): -4.991 -0.352 ----- -1.109 1.416 -1.157 RESID 98 (K): -0.023 -0.033 ----- 0.212 -0.108 -0.087 RESID 99 (E): 0.508 -0.099 ----- 0.107 1.167 -0.134 RESID 100 (A): -2.723 0.290 ----- 0.407 1.507 -0.113 RESID 101 (L): -0.726 0.130 ----- 0.086 0.200 0.453 RESID 102 (D): 1.407 -0.024 ----- -0.065 -0.341 0.594 RESID 103 (K): -0.315 -0.039 ----- -0.502 -0.943 0.761 RESID 104 (I): 0.050 -0.028 ----- -0.744 -0.613 -0.208 RESID 105 (E): 0.741 -0.108 ----- 0.659 2.905 -0.407 RESID 106 (E): -1.178 -0.011 ----- -0.246 -0.141 0.091 RESID 107 (E): 0.620 -0.042 ----- 0.632 0.021 -0.018 RESID 108 (Q): -0.752 -0.049 ----- 0.129 0.049 0.692 RESID 109 (N): -0.085 0.090 ----- -0.925 0.246 -0.053 RESID 110 (K): 1.782 -0.084 ----- -0.048 -0.122 0.542 RESID 111 (S): 1.795 -0.165 ----- 0.916 0.904 0.536 RESID 112 (K): 1.069 -0.096 ----- -0.281 -0.326 0.205 RESID 113 (K): 1.447 -0.022 ----- 0.692 0.048 -0.133 RESID 114 (K): 3.927 -0.101 ----- 1.667 0.700 -0.071 RESID 115 (A): 2.797 -0.248 ----- -0.227 -0.921 0.444 RESID 116 (Q): 0.825 -0.098 ----- 0.751 ----- 0.202 RESID 117 (Q): 4.100 0.253 ----- -0.296 1.357 -0.353 RESID 118 (A): 6.652 -0.067 ----- 0.026 -0.139 0.568 RESID 119 (A): 0.702 -0.267 ----- 0.656 0.473 -0.069 RESID 120 (A): 2.610 -0.176 ----- 0.901 0.331 0.521 RESID 121 (D): -0.606 -0.144 ----- -0.045 0.142 -0.095 RESID 122 (T): 1.298 0.022 ----- -0.689 0.269 0.041 RESID 123 (G): -0.058 ----- ----- 1.010 ----- 0.433 RESID 124 (N): -0.543 -0.183 ----- 1.443 0.168 -0.102 RESID 125 (N): -1.702 -0.230 ----- -0.008 -0.870 -0.075 RESID 126 (S): -1.695 -0.193 ----- 0.986 -0.866 -0.033 RESID 127 (Q): 1.577 -0.103 ----- 0.593 -0.121 0.056 RESID 128 (V): -0.122 -0.202 ----- 0.801 0.140 -0.331 RESID 129 (S): -4.258 -0.662 ----- 1.000 -0.306 -0.131 RESID 130 (Q): -2.787 -0.157 ----- 1.122 -0.447 -0.134 RESID 131 (N): -0.252 -0.161 ----- 0.665 ----- -0.168 DATA CS_STAT_INFO N RMS: 2.727 ppm Count: 126 Average Difference: -0.068 +/- 2.737 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 138 Average Difference: 0.040 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.969 ppm Count: 129 Average Difference: -0.298 +/- 0.925 ppm DATA CS_STAT_INFO CB RMS: 2.822 ppm Count: 118 Average Difference: -0.501 +/- 2.788 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 126 Average Difference: -0.167 +/- 0.469 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.842 123.842 124.963 -1.121 RESID 3 (A): HA 4.328 4.328 4.677 -0.349 RESID 3 (A): CA 52.537 52.537 51.832 0.705 RESID 3 (A): CB 17.251 17.251 21.108 -3.857 RESID 3 (A): H 8.183 8.183 8.246 -0.063 RESID 4 (R): N 120.165 120.165 123.161 -2.996 RESID 4 (R): HA 4.256 4.256 4.378 -0.122 RESID 4 (R): CA 55.965 55.965 55.915 0.050 RESID 4 (R): CB 30.961 30.961 30.771 0.190 RESID 4 (R): H 8.429 8.429 8.504 -0.075 RESID 5 (A): N 125.165 125.165 125.547 -0.382 RESID 5 (A): HA 4.282 4.282 4.526 -0.244 RESID 5 (A): CA 52.371 52.371 51.376 0.995 RESID 5 (A): CB 19.672 19.672 21.547 -1.875 RESID 5 (A): H 8.370 8.370 8.344 0.026 RESID 6 (S): N 114.540 114.540 115.871 -1.331 RESID 6 (S): HA 4.479 4.479 4.668 -0.189 RESID 6 (S): CA 57.804 57.804 57.732 0.072 RESID 6 (S): CB 64.034 64.034 63.632 0.402 RESID 6 (S): H 8.134 8.134 8.528 -0.394 RESID 7 (V): N 121.415 121.415 124.756 -3.341 RESID 7 (V): HA 3.617 3.617 3.893 -0.276 RESID 7 (V): CA 65.711 65.711 63.812 1.899 RESID 7 (V): CB 31.936 31.936 32.327 -0.391 RESID 7 (V): H 8.119 8.119 8.575 -0.456 RESID 8 (L): N 115.478 115.478 117.858 -2.380 RESID 8 (L): HA 4.914 4.914 4.727 0.187 RESID 8 (L): CA 52.475 52.475 53.017 -0.542 RESID 8 (L): CB 44.314 44.314 43.732 0.582 RESID 8 (L): H 7.382 7.382 7.528 -0.146 RESID 9 (S): N 118.290 118.290 119.623 -1.333 RESID 9 (S): HA 4.606 4.606 4.485 0.121 RESID 9 (S): CA 57.197 57.197 57.688 -0.491 RESID 9 (S): CB 65.426 65.426 65.240 0.187 RESID 9 (S): H 9.166 9.166 8.929 0.237 RESID 10 (G): N 109.228 109.228 108.412 0.816 RESID 10 (G): CA 47.674 47.674 47.005 0.669 RESID 10 (G): H 8.959 8.959 8.694 0.265 RESID 11 (G): N 111.102 111.102 109.857 1.245 RESID 11 (G): CA 46.661 46.661 46.416 0.245 RESID 11 (G): H 8.782 8.782 7.798 0.984 RESID 12 (E): N 120.165 120.165 122.040 -1.875 RESID 12 (E): HA 3.950 3.950 4.044 -0.094 RESID 12 (E): CA 59.096 59.096 58.555 0.541 RESID 12 (E): CB 31.290 31.290 29.458 1.832 RESID 12 (E): H 7.751 7.751 7.618 0.133 RESID 13 (L): N 121.415 121.415 122.021 -0.606 RESID 13 (L): HA 4.108 4.108 4.095 0.013 RESID 13 (L): CA 58.062 58.062 58.308 -0.246 RESID 13 (L): CB 40.936 40.936 41.809 -0.873 RESID 13 (L): H 8.340 8.340 8.312 0.028 RESID 14 (D): N 116.415 116.415 119.023 -2.608 RESID 14 (D): HA 4.393 4.393 4.359 0.034 RESID 14 (D): CA 57.136 57.136 57.455 -0.319 RESID 14 (D): CB 41.086 41.086 40.718 0.368 RESID 14 (D): H 7.574 7.574 7.853 -0.279 RESID 15 (K): N 115.478 115.478 119.391 -3.913 RESID 15 (K): HA 4.046 4.046 4.113 -0.067 RESID 15 (K): CA 58.402 58.402 59.154 -0.752 RESID 15 (K): CB 32.359 32.359 32.359 0.000 RESID 15 (K): H 7.117 7.117 7.690 -0.573 RESID 16 (W): N 121.693 121.693 122.075 -0.382 RESID 16 (W): HA 4.025 4.025 4.167 -0.142 RESID 16 (W): CA 60.286 60.286 60.585 -0.299 RESID 16 (W): CB 31.113 31.113 29.561 1.552 RESID 16 (W): H 8.646 8.646 8.169 0.477 RESID 17 (E): N 127.710 127.710 116.796 10.914 RESID 17 (E): HA 4.691 4.691 4.320 0.371 RESID 17 (E): CA 56.769 56.769 59.017 -2.248 RESID 17 (E): CB 29.745 29.745 29.506 0.239 RESID 17 (E): H 7.571 7.571 8.276 -0.705 RESID 18 (K): N 115.790 115.790 118.906 -3.116 RESID 18 (K): HA 4.497 4.497 4.143 0.354 RESID 18 (K): CA 55.569 55.569 57.697 -2.128 RESID 18 (K): CB 33.939 33.939 33.119 0.820 RESID 18 (K): H 7.456 7.456 7.346 0.110 RESID 19 (I): N 124.228 124.228 120.281 3.947 RESID 19 (I): HA 3.557 3.557 3.945 -0.388 RESID 19 (I): CA 63.120 63.120 63.468 -0.348 RESID 19 (I): CB 38.182 38.182 37.760 0.422 RESID 19 (I): H 7.633 7.633 8.046 -0.413 RESID 20 (R): N 125.790 125.790 125.337 0.453 RESID 20 (R): HA 4.428 4.428 4.578 -0.150 RESID 20 (R): CA 56.495 56.495 54.201 2.294 RESID 20 (R): CB 31.537 31.537 31.947 -0.410 RESID 20 (R): H 8.031 8.031 7.917 0.114 RESID 21 (L): N 120.165 120.165 119.395 0.770 RESID 21 (L): HA 3.431 3.431 3.940 -0.509 RESID 21 (L): CA 58.235 58.235 57.283 0.952 RESID 21 (L): CB 41.554 41.554 42.152 -0.598 RESID 21 (L): H 7.810 7.810 7.974 -0.164 RESID 22 (R): N 119.540 119.540 116.060 3.480 RESID 22 (R): HA 4.845 4.845 4.662 0.183 RESID 22 (R): CA 52.844 52.844 53.498 -0.654 RESID 22 (R): CB 31.617 31.617 30.989 0.628 RESID 22 (R): H 8.974 8.974 7.776 1.198 RESID 23 (P): HA 4.360 4.360 4.608 -0.248 RESID 23 (P): CA 63.436 63.436 64.452 -1.016 RESID 23 (P): CB 31.565 31.565 32.574 -1.009 RESID 24 (G): N 112.665 112.665 105.391 7.274 RESID 24 (G): CA 45.805 45.805 44.335 1.470 RESID 24 (G): H 9.138 9.138 8.258 0.880 RESID 25 (G): N 107.978 107.978 107.978 0.000 RESID 25 (G): CA 44.572 44.572 44.224 0.348 RESID 25 (G): H 8.134 8.134 7.213 0.921 RESID 26 (K): N 117.665 117.665 118.443 -0.778 RESID 26 (K): HA 4.264 4.264 4.390 -0.126 RESID 26 (K): CA 56.853 56.853 56.139 0.714 RESID 26 (K): CB 34.056 34.056 33.651 0.405 RESID 26 (K): H 8.665 8.665 8.239 0.426 RESID 27 (K): N 117.925 117.925 122.962 -5.037 RESID 27 (K): HA 4.311 4.311 4.074 0.237 RESID 27 (K): CA 57.211 57.211 56.889 0.321 RESID 27 (K): CB 33.878 33.878 32.144 1.734 RESID 27 (K): H 7.817 7.817 7.964 -0.147 RESID 28 (Q): N 122.978 122.978 122.453 0.525 RESID 28 (Q): HA 4.816 4.816 4.208 0.608 RESID 28 (Q): CA 54.473 54.473 55.604 -1.131 RESID 28 (Q): CB 34.054 34.054 30.166 3.888 RESID 28 (Q): H 8.458 8.458 8.305 0.153 RESID 29 (Y): N 119.540 119.540 119.028 0.512 RESID 29 (Y): HA 3.732 3.732 4.443 -0.711 RESID 29 (Y): CA 61.010 61.010 59.819 1.191 RESID 29 (Y): CB 37.216 37.216 39.414 -2.198 RESID 29 (Y): H 7.824 7.824 8.103 -0.279 RESID 30 (K): N 117.978 117.978 119.942 -1.964 RESID 30 (K): HA 5.216 5.216 4.865 0.350 RESID 30 (K): CA 54.065 54.065 54.702 -0.637 RESID 30 (K): CB 38.588 38.588 35.940 2.648 RESID 30 (K): H 10.610 10.610 9.145 1.465 RESID 31 (L): N 128.602 128.602 123.647 4.955 RESID 31 (L): HA 4.181 4.181 4.129 0.052 RESID 31 (L): CA 59.234 59.234 58.171 1.063 RESID 31 (L): CB 41.002 41.002 42.111 -1.109 RESID 31 (L): H 9.991 9.991 9.162 0.829 RESID 32 (K): N 115.165 115.165 118.272 -3.107 RESID 32 (K): HA 4.145 4.145 3.904 0.241 RESID 32 (K): CA 59.097 59.097 59.576 -0.479 RESID 32 (K): CB 31.559 31.559 31.781 -0.222 RESID 32 (K): H 8.399 8.399 8.311 0.088 RESID 33 (H): N 119.540 119.540 117.077 2.463 RESID 33 (H): HA 4.604 4.604 4.744 -0.140 RESID 33 (H): CA 62.891 62.891 59.549 3.342 RESID 33 (H): CB 32.784 32.784 30.553 2.231 RESID 33 (H): H 8.193 8.193 7.975 0.218 RESID 34 (I): N 119.540 119.540 121.101 -1.561 RESID 34 (I): HA 3.794 3.794 3.918 -0.124 RESID 34 (I): CA 63.848 63.848 64.823 -0.975 RESID 34 (I): CB 36.979 36.979 37.815 -0.836 RESID 34 (I): H 7.898 7.898 7.532 0.366 RESID 35 (V): N 122.040 122.040 119.079 2.961 RESID 35 (V): HA 3.612 3.612 3.820 -0.208 RESID 35 (V): CA 66.746 66.746 66.927 -0.181 RESID 35 (V): CB 32.142 32.142 31.692 0.450 RESID 35 (V): H 7.706 7.706 8.676 -0.970 RESID 36 (W): N 119.986 119.986 122.378 -2.392 RESID 36 (W): HA 4.233 4.233 4.241 -0.008 RESID 36 (W): CA 62.110 62.110 61.931 0.179 RESID 36 (W): CB 28.412 28.412 29.353 -0.941 RESID 36 (W): H 8.452 8.452 7.807 0.645 RESID 37 (A): N 120.478 120.478 119.704 0.774 RESID 37 (A): HA 3.392 3.392 3.726 -0.334 RESID 37 (A): CA 55.137 55.137 54.995 0.142 RESID 37 (A): CB 17.430 17.430 18.250 -0.820 RESID 37 (A): H 8.311 8.311 8.050 0.261 RESID 38 (S): N 111.415 111.415 114.894 -3.479 RESID 38 (S): HA 3.906 3.906 4.133 -0.227 RESID 38 (S): CA 62.801 62.801 62.432 0.368 RESID 38 (S): CB 62.829 62.829 62.966 -0.137 RESID 38 (S): H 8.259 8.259 7.420 0.839 RESID 39 (R): N 119.852 119.852 120.762 -0.910 RESID 39 (R): HA 4.146 4.146 4.091 0.055 RESID 39 (R): CA 58.410 58.410 58.618 -0.208 RESID 39 (R): CB 30.008 30.008 30.146 -0.138 RESID 39 (R): H 7.559 7.559 7.752 -0.193 RESID 40 (E): N 121.102 121.102 118.990 2.112 RESID 40 (E): HA 3.787 3.787 3.909 -0.122 RESID 40 (E): CA 58.281 58.281 57.794 0.487 RESID 40 (E): CB 29.674 29.674 29.018 0.656 RESID 40 (E): H 8.222 8.222 7.365 0.857 RESID 41 (L): N 117.040 117.040 120.597 -3.557 RESID 41 (L): HA 3.960 3.960 4.176 -0.216 RESID 41 (L): CA 58.297 58.297 57.844 0.453 RESID 41 (L): CB 40.180 40.180 42.017 -1.837 RESID 41 (L): H 8.016 8.016 7.871 0.145 RESID 42 (E): N 117.352 117.352 118.816 -1.464 RESID 42 (E): HA 4.127 4.127 4.019 0.108 RESID 42 (E): CA 59.571 59.571 59.288 0.283 RESID 42 (E): CB 29.665 29.665 29.164 0.501 RESID 42 (E): H 7.559 7.559 7.691 -0.132 RESID 43 (R): N 119.540 119.540 118.823 0.717 RESID 43 (R): HA 4.027 4.027 4.010 0.017 RESID 43 (R): CA 58.601 58.601 57.865 0.736 RESID 43 (R): CB 29.665 29.665 29.978 -0.313 RESID 43 (R): H 7.647 7.647 7.545 0.102 RESID 44 (F): N 117.665 117.665 118.472 -0.807 RESID 44 (F): HA 4.616 4.616 4.668 -0.052 RESID 44 (F): CA 57.425 57.425 56.652 0.773 RESID 44 (F): CB 39.154 39.154 38.315 0.839 RESID 44 (F): H 7.529 7.529 7.668 -0.139 RESID 45 (A): N 118.915 118.915 120.014 -1.099 RESID 45 (A): HA 4.015 4.015 3.936 0.079 RESID 45 (A): CA 53.414 53.414 53.380 0.034 RESID 45 (A): CB 16.281 16.281 17.043 -0.762 RESID 45 (A): H 7.928 7.928 7.720 0.208 RESID 46 (V): N 119.540 119.540 118.704 0.836 RESID 46 (V): HA 4.095 4.095 4.158 -0.063 RESID 46 (V): CA 60.789 60.789 61.207 -0.418 RESID 46 (V): CB 33.420 33.420 32.763 0.657 RESID 46 (V): H 7.765 7.765 7.682 0.083 RESID 47 (N): N 125.790 125.790 127.452 -1.662 RESID 47 (N): HA 4.646 4.646 4.752 -0.106 RESID 47 (N): CA 50.997 50.997 52.521 -1.524 RESID 47 (N): CB 39.086 39.086 38.352 0.734 RESID 47 (N): H 8.399 8.399 8.924 -0.525 RESID 48 (P): HA 4.222 4.222 4.423 -0.201 RESID 48 (P): CA 64.314 64.314 64.682 -0.368 RESID 48 (P): CB 31.740 31.740 31.884 -0.144 RESID 49 (G): N 108.290 108.290 107.576 0.714 RESID 49 (G): CA 46.530 46.530 46.275 0.255 RESID 49 (G): H 8.620 8.620 8.658 -0.038 RESID 50 (L): N 121.728 121.728 121.578 0.150 RESID 50 (L): HA 4.137 4.137 4.148 -0.011 RESID 50 (L): CA 57.299 57.299 56.096 1.203 RESID 50 (L): CB 41.563 41.563 41.780 -0.217 RESID 50 (L): H 7.765 7.765 7.524 0.241 RESID 51 (L): N 112.040 112.040 117.960 -5.920 RESID 51 (L): HA 4.226 4.226 4.147 0.079 RESID 51 (L): CA 56.507 56.507 57.063 -0.556 RESID 51 (L): CB 42.490 42.490 41.928 0.562 RESID 51 (L): H 7.412 7.412 7.716 -0.304 RESID 52 (E): N 114.540 114.540 113.745 0.795 RESID 52 (E): HA 4.055 4.055 4.345 -0.290 RESID 52 (E): CA 58.384 58.384 55.193 3.191 RESID 52 (E): CB 31.058 31.058 29.513 1.545 RESID 52 (E): H 7.500 7.500 7.610 -0.110 RESID 53 (T): N 122.978 122.978 112.167 10.811 RESID 53 (T): HA 4.402 4.402 4.442 -0.040 RESID 53 (T): CA 58.306 58.306 60.764 -2.458 RESID 53 (T): CB 73.222 73.222 71.943 1.279 RESID 53 (T): H 7.235 7.235 7.620 -0.385 RESID 54 (S): N 119.228 119.228 120.609 -1.381 RESID 54 (S): HA 4.043 4.043 4.317 -0.274 RESID 54 (S): CA 62.657 62.657 61.572 1.085 RESID 54 (S): CB 62.562 62.562 63.089 -0.527 RESID 54 (S): H 9.313 9.313 8.949 0.364 RESID 55 (E): N 121.233 121.233 119.894 1.339 RESID 55 (E): HA 4.069 4.069 4.379 -0.310 RESID 55 (E): CA 59.675 59.675 58.605 1.070 RESID 55 (E): CB 28.999 28.999 29.602 -0.603 RESID 55 (E): H 8.975 8.975 8.551 0.424 RESID 56 (G): N 110.790 110.790 108.743 2.047 RESID 56 (G): CA 47.866 47.866 47.373 0.493 RESID 56 (G): H 8.517 8.517 8.270 0.247 RESID 57 (C): N 118.602 118.602 120.452 -1.850 RESID 57 (C): HA 4.024 4.024 4.069 -0.045 RESID 57 (C): CA 64.602 64.602 64.403 0.199 RESID 57 (C): CB 47.795 47.795 27.114 20.681 RESID 57 (C): H 8.134 8.134 8.079 0.055 RESID 58 (R): N 119.540 119.540 119.008 0.532 RESID 58 (R): HA 3.550 3.550 3.554 -0.004 RESID 58 (R): CA 59.707 59.707 59.560 0.147 RESID 58 (R): CB 29.449 29.449 29.916 -0.467 RESID 58 (R): H 8.488 8.488 7.951 0.537 RESID 59 (Q): N 119.852 119.852 118.761 1.091 RESID 59 (Q): HA 4.052 4.052 4.085 -0.033 RESID 59 (Q): CA 59.400 59.400 58.763 0.637 RESID 59 (Q): CB 28.234 28.234 28.792 -0.558 RESID 59 (Q): H 8.016 8.016 7.430 0.586 RESID 60 (I): N 120.790 120.790 120.985 -0.195 RESID 60 (I): HA 3.612 3.612 3.654 -0.042 RESID 60 (I): CA 65.651 65.651 65.621 0.030 RESID 60 (I): CB 37.850 37.850 37.877 -0.027 RESID 60 (I): H 8.163 8.163 8.466 -0.303 RESID 61 (L): N 118.915 118.915 117.966 0.949 RESID 61 (L): HA 3.895 3.895 4.236 -0.341 RESID 61 (L): CA 58.654 58.654 57.228 1.426 RESID 61 (L): CB 40.776 40.776 41.089 -0.313 RESID 61 (L): H 8.370 8.370 8.246 0.124 RESID 62 (G): N 104.332 104.332 107.349 -3.017 RESID 62 (G): CA 47.184 47.184 46.754 0.430 RESID 62 (G): H 7.883 7.883 7.772 0.111 RESID 63 (Q): N 119.852 119.852 118.978 0.874 RESID 63 (Q): HA 4.148 4.148 4.310 -0.162 RESID 63 (Q): CA 57.873 57.873 57.702 0.171 RESID 63 (Q): CB 29.115 29.115 28.808 0.307 RESID 63 (Q): H 7.795 7.795 7.569 0.226 RESID 64 (L): N 117.040 117.040 119.189 -2.149 RESID 64 (L): HA 4.258 4.258 4.124 0.134 RESID 64 (L): CA 56.183 56.183 56.281 -0.098 RESID 64 (L): CB 44.198 44.198 41.925 2.273 RESID 64 (L): H 8.252 8.252 7.440 0.812 RESID 65 (Q): N 118.915 118.915 120.012 -1.097 RESID 65 (Q): HA 3.779 3.779 3.833 -0.054 RESID 65 (Q): CA 61.547 61.547 60.957 0.590 RESID 65 (Q): CB 25.864 25.864 26.866 -1.002 RESID 65 (Q): H 8.104 8.104 8.342 -0.238 RESID 66 (P): HA 4.383 4.383 4.334 0.049 RESID 66 (P): CA 65.917 65.917 64.891 1.026 RESID 66 (P): CB 31.099 31.099 31.143 -0.044 RESID 67 (S): N 111.415 111.415 113.048 -1.633 RESID 67 (S): HA 4.493 4.493 4.345 0.148 RESID 67 (S): CA 59.696 59.696 59.594 0.102 RESID 67 (S): CB 64.031 64.031 62.867 1.164 RESID 67 (S): H 7.824 7.824 7.635 0.189 RESID 68 (L): N 121.102 121.102 121.665 -0.563 RESID 68 (L): HA 3.816 3.816 3.796 0.020 RESID 68 (L): CA 57.948 57.948 57.894 0.054 RESID 68 (L): CB 41.769 41.769 41.332 0.437 RESID 68 (L): H 7.647 7.647 8.013 -0.366 RESID 69 (Q): N 116.415 116.415 118.902 -2.487 RESID 69 (Q): HA 4.069 4.069 4.067 0.002 RESID 69 (Q): CA 58.470 58.470 58.382 0.088 RESID 69 (Q): CB 28.428 28.428 28.968 -0.540 RESID 69 (Q): H 8.060 8.060 8.313 -0.253 RESID 70 (T): N 106.728 106.728 108.856 -2.128 RESID 70 (T): HA 4.481 4.481 4.607 -0.126 RESID 70 (T): CA 61.291 61.291 61.064 0.227 RESID 70 (T): CB 69.415 69.415 69.201 0.214 RESID 70 (T): H 7.515 7.515 7.671 -0.156 RESID 71 (G): N 109.540 109.540 111.084 -1.544 RESID 71 (G): CA 45.553 45.553 44.135 1.418 RESID 71 (G): H 7.692 7.692 7.439 0.253 RESID 72 (S): N 114.540 114.540 114.691 -0.151 RESID 72 (S): HA 4.625 4.625 4.685 -0.060 RESID 72 (S): CA 57.319 57.319 57.123 0.196 RESID 72 (S): CB 64.599 64.599 65.152 -0.553 RESID 72 (S): H 8.045 8.045 8.127 -0.082 RESID 73 (E): N 124.228 124.228 120.970 3.258 RESID 73 (E): HA 4.087 4.087 4.063 0.024 RESID 73 (E): CA 59.380 59.380 59.853 -0.473 RESID 73 (E): CB 29.302 29.302 29.555 -0.253 RESID 73 (E): H 9.092 9.092 8.948 0.144 RESID 74 (E): N 120.165 120.165 119.531 0.634 RESID 74 (E): HA 4.258 4.258 4.397 -0.139 RESID 74 (E): CA 60.306 60.306 59.692 0.614 RESID 74 (E): CB 29.462 29.462 29.719 -0.257 RESID 74 (E): H 8.665 8.665 7.890 0.775 RESID 75 (L): N 121.415 121.415 120.731 0.684 RESID 75 (L): HA 4.183 4.183 4.009 0.174 RESID 75 (L): CA 57.932 57.932 58.229 -0.297 RESID 75 (L): CB 41.178 41.178 41.975 -0.797 RESID 75 (L): H 7.765 7.765 7.559 0.206 RESID 76 (R): N 119.228 119.228 119.013 0.215 RESID 76 (R): HA 3.933 3.933 3.903 0.030 RESID 76 (R): CA 59.682 59.682 60.009 -0.327 RESID 76 (R): CB 29.197 29.197 30.138 -0.941 RESID 76 (R): H 7.868 7.868 8.135 -0.267 RESID 77 (S): N 114.228 114.228 115.530 -1.302 RESID 77 (S): HA 4.263 4.263 4.225 0.038 RESID 77 (S): CA 62.668 62.668 62.515 0.153 RESID 77 (S): CB 62.849 62.849 63.063 -0.214 RESID 77 (S): H 8.576 8.576 8.225 0.351 RESID 78 (L): N 125.790 125.790 123.442 2.348 RESID 78 (L): HA 4.421 4.421 4.299 0.122 RESID 78 (L): CA 58.962 58.962 57.966 0.996 RESID 78 (L): CB 41.918 41.918 41.233 0.685 RESID 78 (L): H 8.458 8.458 8.104 0.354 RESID 79 (Y): N 119.852 119.852 119.458 0.394 RESID 79 (Y): HA 3.661 3.661 4.085 -0.424 RESID 79 (Y): CA 62.802 62.802 61.737 1.065 RESID 79 (Y): CB 39.194 39.194 38.306 0.888 RESID 79 (Y): H 8.694 8.694 8.629 0.065 RESID 80 (N): N 117.040 117.040 117.374 -0.334 RESID 80 (N): HA 4.284 4.284 4.517 -0.233 RESID 80 (N): CA 55.787 55.787 56.234 -0.447 RESID 80 (N): CB 37.839 37.839 38.207 -0.368 RESID 80 (N): H 8.871 8.871 7.973 0.898 RESID 81 (T): N 115.790 115.790 118.572 -2.782 RESID 81 (T): HA 3.945 3.945 4.313 -0.368 RESID 81 (T): CA 67.855 67.855 67.019 0.837 RESID 81 (T): CB 69.140 69.140 68.969 0.171 RESID 81 (T): H 8.119 8.119 8.182 -0.063 RESID 82 (I): N 121.102 121.102 120.822 0.280 RESID 82 (I): HA 3.668 3.668 3.834 -0.166 RESID 82 (I): CA 64.520 64.520 65.160 -0.640 RESID 82 (I): CB 36.486 36.486 37.161 -0.675 RESID 82 (I): H 8.090 8.090 8.807 -0.717 RESID 83 (A): N 125.165 125.165 123.572 1.593 RESID 83 (A): HA 3.891 3.891 3.987 -0.096 RESID 83 (A): CA 55.855 55.855 55.131 0.724 RESID 83 (A): CB 17.841 17.841 18.009 -0.168 RESID 83 (A): H 8.782 8.782 7.300 1.482 RESID 84 (V): N 117.665 117.665 119.406 -1.741 RESID 84 (V): HA 3.328 3.328 3.522 -0.194 RESID 84 (V): CA 67.465 67.465 66.301 1.164 RESID 84 (V): CB 30.695 30.695 31.287 -0.592 RESID 84 (V): H 7.795 7.795 7.674 0.121 RESID 85 (L): N 122.040 122.040 120.680 1.360 RESID 85 (L): HA 3.815 3.815 3.996 -0.181 RESID 85 (L): CA 58.310 58.310 57.813 0.497 RESID 85 (L): CB 42.148 42.148 41.881 0.267 RESID 85 (L): H 8.163 8.163 8.190 -0.027 RESID 86 (Y): N 118.915 118.915 120.464 -1.549 RESID 86 (Y): HA 3.912 3.912 4.021 -0.109 RESID 86 (Y): CA 62.818 62.818 61.463 1.355 RESID 86 (Y): CB 38.287 38.287 37.928 0.358 RESID 86 (Y): H 9.062 9.062 7.917 1.145 RESID 87 (C): N 116.102 116.102 115.752 0.350 RESID 87 (C): HA 3.794 3.794 3.827 -0.033 RESID 87 (C): CA 65.966 65.966 63.067 2.899 RESID 87 (C): CB 46.557 46.557 26.025 20.532 RESID 87 (C): H 7.515 7.515 8.360 -0.845 RESID 88 (V): N 119.978 119.978 119.247 0.731 RESID 88 (V): HA 3.878 3.878 3.779 0.099 RESID 88 (V): CA 66.421 66.421 65.689 0.732 RESID 88 (V): CB 31.587 31.587 31.471 0.116 RESID 88 (V): H 8.429 8.429 7.481 0.948 RESID 89 (H): N 118.915 118.915 114.789 4.126 RESID 89 (H): HA 4.875 4.875 4.531 0.344 RESID 89 (H): CA 57.120 57.120 56.850 0.270 RESID 89 (H): CB 29.083 29.083 29.035 0.048 RESID 89 (H): H 8.797 8.797 7.444 1.353 RESID 90 (Q): N 116.728 116.728 116.273 0.455 RESID 90 (Q): HA 4.385 4.385 4.246 0.139 RESID 90 (Q): CA 55.289 55.289 57.016 -1.727 RESID 90 (Q): CB 30.952 30.952 31.033 -0.081 RESID 90 (Q): H 7.986 7.986 7.559 0.427 RESID 91 (R): N 115.165 115.165 115.651 -0.486 RESID 91 (R): HA 4.013 4.013 4.311 -0.298 RESID 91 (R): CA 57.183 57.183 56.102 1.081 RESID 91 (R): CB 26.049 26.049 31.154 -5.105 RESID 91 (R): H 7.883 7.883 7.644 0.239 RESID 92 (I): N 120.087 120.087 122.185 -2.098 RESID 92 (I): HA 3.985 3.985 4.105 -0.120 RESID 92 (I): CA 60.656 60.656 62.445 -1.789 RESID 92 (I): CB 38.930 38.930 38.283 0.647 RESID 92 (I): H 8.335 8.335 7.782 0.553 RESID 93 (D): N 129.228 129.228 127.256 1.972 RESID 93 (D): HA 4.485 4.485 4.727 -0.242 RESID 93 (D): CA 55.043 55.043 52.280 2.763 RESID 93 (D): CB 40.396 40.396 40.213 0.183 RESID 93 (D): H 8.620 8.620 8.569 0.051 RESID 94 (V): N 115.790 115.790 116.379 -0.589 RESID 94 (V): HA 4.633 4.633 3.893 0.740 RESID 94 (V): CA 59.120 59.120 63.268 -4.148 RESID 94 (V): CB 35.512 35.512 32.727 2.785 RESID 94 (V): H 7.751 7.751 7.248 0.503 RESID 95 (K): N 118.915 118.915 120.532 -1.617 RESID 95 (K): HA 4.393 4.393 4.320 0.073 RESID 95 (K): CA 56.671 56.671 58.337 -1.666 RESID 95 (K): CB 34.008 34.008 33.210 0.798 RESID 95 (K): H 9.239 9.239 8.520 0.719 RESID 96 (D): N 112.040 112.040 112.498 -0.458 RESID 96 (D): HA 5.562 5.562 5.189 0.373 RESID 96 (D): CA 52.829 52.829 52.441 0.389 RESID 96 (D): CB 44.604 44.604 42.883 1.721 RESID 96 (D): H 7.412 7.412 7.713 -0.301 RESID 97 (T): N 109.540 109.540 113.583 -4.043 RESID 97 (T): HA 3.661 3.661 4.006 -0.345 RESID 97 (T): CA 65.947 65.947 66.614 -0.667 RESID 97 (T): CB 70.285 70.285 68.866 1.419 RESID 97 (T): H 7.250 7.250 8.275 -1.025 RESID 98 (K): N 121.102 121.102 122.031 -0.929 RESID 98 (K): HA 3.945 3.945 3.984 -0.039 RESID 98 (K): CA 59.628 59.628 60.057 -0.429 RESID 98 (K): CB 31.927 31.927 32.012 -0.085 RESID 98 (K): H 7.868 7.868 8.196 -0.328 RESID 99 (E): N 119.228 119.228 118.868 0.360 RESID 99 (E): HA 4.077 4.077 4.043 0.034 RESID 99 (E): CA 59.795 59.795 59.481 0.314 RESID 99 (E): CB 30.246 30.246 29.438 0.808 RESID 99 (E): H 8.384 8.384 8.444 -0.060 RESID 100 (A): N 118.915 118.915 121.307 -2.392 RESID 100 (A): HA 4.386 4.386 4.142 0.244 RESID 100 (A): CA 55.396 55.396 54.857 0.539 RESID 100 (A): CB 19.759 19.759 18.351 1.408 RESID 100 (A): H 7.382 7.382 7.637 -0.255 RESID 101 (L): N 117.978 117.978 119.466 -1.488 RESID 101 (L): HA 4.020 4.020 4.114 -0.094 RESID 101 (L): CA 57.975 57.975 57.826 0.149 RESID 101 (L): CB 41.493 41.493 41.131 0.362 RESID 101 (L): H 8.119 8.119 7.711 0.408 RESID 102 (D): N 120.478 120.478 119.300 1.178 RESID 102 (D): HA 4.367 4.367 4.329 0.038 RESID 102 (D): CA 57.352 57.352 57.419 -0.067 RESID 102 (D): CB 39.722 39.722 40.784 -1.062 RESID 102 (D): H 8.679 8.679 7.971 0.708 RESID 103 (K): N 120.165 120.165 119.725 0.440 RESID 103 (K): HA 4.164 4.164 4.055 0.109 RESID 103 (K): CA 58.364 58.364 59.367 -1.004 RESID 103 (K): CB 31.532 31.532 32.353 -0.821 RESID 103 (K): H 8.207 8.207 7.937 0.270 RESID 104 (I): N 119.852 119.852 118.696 1.156 RESID 104 (I): HA 3.810 3.810 3.807 0.003 RESID 104 (I): CA 64.608 64.608 64.879 -0.271 RESID 104 (I): CB 37.434 37.434 37.750 -0.316 RESID 104 (I): H 8.163 8.163 7.655 0.508 RESID 105 (E): N 121.415 121.415 120.873 0.542 RESID 105 (E): HA 4.035 4.035 4.042 -0.007 RESID 105 (E): CA 59.634 59.634 59.725 -0.091 RESID 105 (E): CB 32.756 32.756 29.563 3.193 RESID 105 (E): H 8.001 8.001 7.935 0.066 RESID 106 (E): N 119.228 119.228 119.586 -0.358 RESID 106 (E): HA 4.090 4.090 4.095 -0.005 RESID 106 (E): CA 59.267 59.267 59.283 -0.016 RESID 106 (E): CB 29.597 29.597 29.539 0.058 RESID 106 (E): H 8.031 8.031 8.194 -0.163 RESID 107 (E): N 118.915 118.915 119.557 -0.642 RESID 107 (E): HA 4.073 4.073 4.040 0.033 RESID 107 (E): CA 59.341 59.341 59.616 -0.275 RESID 107 (E): CB 29.870 29.870 29.392 0.478 RESID 107 (E): H 8.016 8.016 7.907 0.109 RESID 108 (Q): N 118.290 118.290 118.149 0.141 RESID 108 (Q): HA 4.147 4.147 4.072 0.075 RESID 108 (Q): CA 58.407 58.407 58.624 -0.217 RESID 108 (Q): CB 28.845 28.845 28.318 0.527 RESID 108 (Q): H 8.252 8.252 7.842 0.410 RESID 109 (N): N 118.290 118.290 117.193 1.097 RESID 109 (N): HA 4.617 4.617 4.505 0.112 RESID 109 (N): CA 54.882 54.882 56.368 -1.486 RESID 109 (N): CB 38.525 38.525 38.633 -0.108 RESID 109 (N): H 8.252 8.252 7.807 0.445 RESID 110 (K): N 120.478 120.478 120.340 0.138 RESID 110 (K): HA 4.230 4.230 4.156 0.074 RESID 110 (K): CA 58.311 58.311 59.137 -0.826 RESID 110 (K): CB 32.691 32.691 32.534 0.157 RESID 110 (K): H 8.031 8.031 7.672 0.359 RESID 111 (S): N 114.540 114.540 115.867 -1.327 RESID 111 (S): HA 4.368 4.368 4.239 0.129 RESID 111 (S): CA 59.764 59.764 61.940 -2.175 RESID 111 (S): CB 63.442 63.442 63.350 0.092 RESID 111 (S): H 8.031 8.031 7.991 0.040 RESID 112 (K): N 122.040 122.040 121.627 0.413 RESID 112 (K): HA 4.245 4.245 4.058 0.187 RESID 112 (K): CA 57.329 57.329 58.904 -1.575 RESID 112 (K): CB 32.775 32.775 32.434 0.341 RESID 112 (K): H 7.957 7.957 8.312 -0.355 RESID 113 (K): N 120.790 120.790 118.166 2.624 RESID 113 (K): HA 4.150 4.150 4.015 0.135 RESID 113 (K): CA 59.134 59.134 59.447 -0.313 RESID 113 (K): CB 32.766 32.766 32.371 0.395 RESID 113 (K): H 8.016 8.016 7.749 0.267 RESID 114 (K): N 121.728 121.728 118.408 3.320 RESID 114 (K): HA 4.263 4.263 4.146 0.117 RESID 114 (K): CA 57.185 57.185 59.083 -1.898 RESID 114 (K): CB 32.857 32.857 32.359 0.498 RESID 114 (K): H 8.119 8.119 7.395 0.724 RESID 115 (A): N 124.228 124.228 121.195 3.033 RESID 115 (A): HA 4.268 4.268 4.186 0.082 RESID 115 (A): CA 53.035 53.035 54.505 -1.470 RESID 115 (A): CB 19.038 19.038 18.945 0.094 RESID 115 (A): H 8.178 8.178 7.504 0.674 RESID 116 (Q): N 119.228 119.228 115.652 3.576 RESID 116 (Q): HA 4.248 4.248 4.628 -0.380 RESID 116 (Q): CA 56.549 56.549 54.268 2.281 RESID 116 (Q): H 8.237 8.237 7.684 0.553 RESID 117 (Q): N 120.478 120.478 119.909 0.569 RESID 117 (Q): HA 4.269 4.269 4.016 0.254 RESID 117 (Q): CA 56.324 56.324 59.118 -2.794 RESID 117 (Q): CB 29.606 29.606 28.247 1.359 RESID 117 (Q): H 8.266 8.266 7.614 0.652 RESID 118 (A): N 124.852 124.852 120.616 4.236 RESID 118 (A): HA 4.276 4.276 4.118 0.158 RESID 118 (A): CA 52.837 52.837 54.066 -1.229 RESID 118 (A): CB 19.062 19.062 18.181 0.881 RESID 118 (A): H 8.266 8.266 8.354 -0.088 RESID 119 (A): N 122.978 122.978 120.159 2.819 RESID 119 (A): HA 4.294 4.294 4.214 0.080 RESID 119 (A): CA 52.637 52.637 54.167 -1.530 RESID 119 (A): CB 19.201 19.201 18.410 0.791 RESID 119 (A): H 8.163 8.163 7.601 0.562 RESID 120 (A): N 122.665 122.665 120.439 2.226 RESID 120 (A): HA 4.277 4.277 4.229 0.048 RESID 120 (A): CA 52.736 52.736 53.564 -0.828 RESID 120 (A): CB 19.167 19.167 19.505 -0.338 RESID 120 (A): H 8.163 8.163 7.808 0.355 RESID 121 (D): N 119.228 119.228 119.440 -0.212 RESID 121 (D): HA 4.682 4.682 4.982 -0.300 RESID 121 (D): CA 54.264 54.264 53.245 1.018 RESID 121 (D): CB 41.128 41.128 40.423 0.705 RESID 121 (D): H 8.252 8.252 8.016 0.236 RESID 122 (T): N 113.602 113.602 114.196 -0.594 RESID 122 (T): HA 4.358 4.358 4.380 -0.022 RESID 122 (T): CA 61.971 61.971 62.067 -0.096 RESID 122 (T): CB 69.586 69.586 69.413 0.173 RESID 122 (T): H 8.075 8.075 7.529 0.546 RESID 123 (G): N 110.478 110.478 108.976 1.502 RESID 123 (G): CA 45.603 45.603 45.981 -0.378 RESID 123 (G): H 8.414 8.414 8.686 -0.272 RESID 124 (N): N 118.602 118.602 118.185 0.417 RESID 124 (N): HA 4.608 4.608 4.766 -0.158 RESID 124 (N): CA 54.733 54.733 51.753 2.980 RESID 124 (N): CB 38.538 38.538 37.813 0.725 RESID 124 (N): H 8.266 8.266 8.267 -0.001 RESID 125 (N): N 119.228 119.228 120.257 -1.029 RESID 125 (N): HA 4.724 4.724 4.565 0.159 RESID 125 (N): CA 53.453 53.453 54.179 -0.726 RESID 125 (N): CB 38.813 38.813 39.373 -0.560 RESID 125 (N): H 8.443 8.443 8.371 0.072 RESID 126 (S): N 115.790 115.790 117.968 -2.178 RESID 126 (S): HA 4.388 4.388 4.601 -0.213 RESID 126 (S): CA 58.851 58.851 57.451 1.400 RESID 126 (S): CB 63.926 63.926 64.449 -0.523 RESID 126 (S): H 8.266 8.266 8.431 -0.165 RESID 127 (Q): N 121.728 121.728 123.770 -2.042 RESID 127 (Q): HA 4.323 4.323 4.571 -0.248 RESID 127 (Q): CA 56.223 56.223 55.262 0.961 RESID 127 (Q): CB 29.168 29.168 30.285 -1.117 RESID 127 (Q): H 8.355 8.355 8.388 -0.033 RESID 128 (V): N 119.852 119.852 118.418 1.434 RESID 128 (V): HA 4.109 4.109 4.492 -0.383 RESID 128 (V): CA 62.665 62.665 61.840 0.825 RESID 128 (V): CB 32.769 32.769 32.969 -0.201 RESID 128 (V): H 7.986 7.986 8.178 -0.192 RESID 129 (S): N 117.978 117.978 120.079 -2.101 RESID 129 (S): HA 4.136 4.136 4.691 -0.555 RESID 129 (S): CA 58.404 58.404 57.885 0.519 RESID 129 (S): CB 63.755 63.755 64.267 -0.512 RESID 129 (S): H 8.252 8.252 8.293 -0.041 RESID 130 (Q): N 121.728 121.728 119.718 2.010 RESID 130 (Q): HA 4.355 4.355 4.434 -0.079 RESID 130 (Q): CA 56.150 56.150 56.162 -0.012 RESID 130 (Q): CB 29.373 29.373 28.969 0.404 RESID 130 (Q): H 8.355 8.355 8.751 -0.396 RESID 131 (N): N 118.290 118.290 117.178 1.112 RESID 131 (N): HA 4.632 4.632 4.495 0.137 RESID 131 (N): CA 53.568 53.568 53.888 -0.320 RESID 131 (N): H 8.252 8.252 8.328 -0.076 N HA C CA CB H RESID 4 (R): -2.996 -0.122 ----- 0.050 0.190 -0.075 RESID 5 (A): -0.382 -0.244 ----- 0.995 -1.875 0.026 RESID 6 (S): -1.331 -0.189 ----- 0.072 0.402 -0.394 RESID 7 (V): -3.341 -0.276 ----- 1.899 -0.391 -0.456 RESID 8 (L): -2.380 0.187 ----- -0.542 0.582 -0.146 RESID 9 (S): -1.333 0.121 ----- -0.491 0.187 0.237 RESID 10 (G): 0.816 ----- ----- 0.669 ----- 0.265 RESID 11 (G): 1.245 ----- ----- 0.245 ----- 0.984 RESID 12 (E): -1.875 -0.094 ----- 0.541 1.832 0.133 RESID 13 (L): -0.606 0.013 ----- -0.246 -0.873 0.028 RESID 14 (D): -2.608 0.034 ----- -0.319 0.368 -0.279 RESID 15 (K): -3.913 -0.067 ----- -0.752 0.000 -0.573 RESID 16 (W): -0.382 -0.142 ----- -0.299 1.552 0.477 RESID 17 (E): 10.914 0.371 ----- -2.248 0.239 -0.705 RESID 18 (K): -3.116 0.354 ----- -2.128 0.820 0.110 RESID 19 (I): 3.947 -0.388 ----- -0.348 0.422 -0.413 RESID 20 (R): 0.453 -0.150 ----- 2.294 -0.410 0.114 RESID 21 (L): 0.770 -0.509 ----- 0.952 -0.598 -0.164 RESID 22 (R): 3.480 0.183 ----- -0.654 0.628 1.198 RESID 23 (P): ----- -0.248 ----- -1.016 -1.009 ----- RESID 24 (G): 7.274 ----- ----- 1.470 ----- 0.880 RESID 25 (G): 0.000 ----- ----- 0.348 ----- 0.921 RESID 26 (K): -0.778 -0.126 ----- 0.714 0.405 0.426 RESID 27 (K): -5.037 0.237 ----- 0.321 1.734 -0.147 RESID 28 (Q): 0.525 0.608 ----- -1.131 3.888 0.153 RESID 29 (Y): 0.512 -0.711 ----- 1.191 -2.198 -0.279 RESID 30 (K): -1.964 0.350 ----- -0.637 2.648 1.465 RESID 31 (L): 4.955 0.052 ----- 1.063 -1.109 0.829 RESID 32 (K): -3.107 0.241 ----- -0.479 -0.222 0.088 RESID 33 (H): 2.463 -0.140 ----- 3.342 2.231 0.218 RESID 34 (I): -1.561 -0.124 ----- -0.975 -0.836 0.366 RESID 35 (V): 2.961 -0.208 ----- -0.181 0.450 -0.970 RESID 36 (W): -2.392 -0.008 ----- 0.179 -0.941 0.645 RESID 37 (A): 0.774 -0.334 ----- 0.142 -0.820 0.261 RESID 38 (S): -3.479 -0.227 ----- 0.368 -0.137 0.839 RESID 39 (R): -0.910 0.055 ----- -0.208 -0.138 -0.193 RESID 40 (E): 2.112 -0.122 ----- 0.487 0.656 0.857 RESID 41 (L): -3.557 -0.216 ----- 0.453 -1.837 0.145 RESID 42 (E): -1.464 0.108 ----- 0.283 0.501 -0.132 RESID 43 (R): 0.717 0.017 ----- 0.736 -0.313 0.102 RESID 44 (F): -0.807 -0.052 ----- 0.773 0.839 -0.139 RESID 45 (A): -1.099 0.079 ----- 0.034 -0.762 0.208 RESID 46 (V): 0.836 -0.063 ----- -0.418 0.657 0.083 RESID 47 (N): -1.662 -0.106 ----- -1.524 0.734 -0.525 RESID 48 (P): ----- -0.201 ----- -0.368 -0.144 ----- RESID 49 (G): 0.714 ----- ----- 0.255 ----- -0.038 RESID 50 (L): 0.150 -0.011 ----- 1.203 -0.217 0.241 RESID 51 (L): -5.920 0.079 ----- -0.556 0.562 -0.304 RESID 52 (E): 0.795 -0.290 ----- 3.191 1.545 -0.110 RESID 53 (T): 10.811 -0.040 ----- -2.458 1.279 -0.385 RESID 54 (S): -1.381 -0.274 ----- 1.085 -0.527 0.364 RESID 55 (E): 1.339 -0.310 ----- 1.070 -0.603 0.424 RESID 56 (G): 2.047 ----- ----- 0.493 ----- 0.247 RESID 57 (C): -1.850 -0.045 ----- 0.199 20.681 0.055 RESID 58 (R): 0.532 -0.004 ----- 0.147 -0.467 0.537 RESID 59 (Q): 1.091 -0.033 ----- 0.637 -0.558 0.586 RESID 60 (I): -0.195 -0.042 ----- 0.030 -0.027 -0.303 RESID 61 (L): 0.949 -0.341 ----- 1.426 -0.313 0.124 RESID 62 (G): -3.017 ----- ----- 0.430 ----- 0.111 RESID 63 (Q): 0.874 -0.162 ----- 0.171 0.307 0.226 RESID 64 (L): -2.149 0.134 ----- -0.098 2.273 0.812 RESID 65 (Q): -1.097 -0.054 ----- 0.590 -1.002 -0.238 RESID 66 (P): ----- 0.049 ----- 1.026 -0.044 ----- RESID 67 (S): -1.633 0.148 ----- 0.102 1.164 0.189 RESID 68 (L): -0.563 0.020 ----- 0.054 0.437 -0.366 RESID 69 (Q): -2.487 0.002 ----- 0.088 -0.540 -0.253 RESID 70 (T): -2.128 -0.126 ----- 0.227 0.214 -0.156 RESID 71 (G): -1.544 ----- ----- 1.418 ----- 0.253 RESID 72 (S): -0.151 -0.060 ----- 0.196 -0.553 -0.082 RESID 73 (E): 3.258 0.024 ----- -0.473 -0.253 0.144 RESID 74 (E): 0.634 -0.139 ----- 0.614 -0.257 0.775 RESID 75 (L): 0.684 0.174 ----- -0.297 -0.797 0.206 RESID 76 (R): 0.215 0.030 ----- -0.327 -0.941 -0.267 RESID 77 (S): -1.302 0.038 ----- 0.153 -0.214 0.351 RESID 78 (L): 2.348 0.122 ----- 0.996 0.685 0.354 RESID 79 (Y): 0.394 -0.424 ----- 1.065 0.888 0.065 RESID 80 (N): -0.334 -0.233 ----- -0.447 -0.368 0.898 RESID 81 (T): -2.782 -0.368 ----- 0.837 0.171 -0.063 RESID 82 (I): 0.280 -0.166 ----- -0.640 -0.675 -0.717 RESID 83 (A): 1.593 -0.096 ----- 0.724 -0.168 1.482 RESID 84 (V): -1.741 -0.194 ----- 1.164 -0.592 0.121 RESID 85 (L): 1.360 -0.181 ----- 0.497 0.267 -0.027 RESID 86 (Y): -1.549 -0.109 ----- 1.355 0.358 1.145 RESID 87 (C): 0.350 -0.033 ----- 2.899 20.532 -0.845 RESID 88 (V): 0.731 0.099 ----- 0.732 0.116 0.948 RESID 89 (H): 4.126 0.344 ----- 0.270 0.048 1.353 RESID 90 (Q): 0.455 0.139 ----- -1.727 -0.081 0.427 RESID 91 (R): -0.486 -0.298 ----- 1.081 -5.105 0.239 RESID 92 (I): -2.098 -0.120 ----- -1.789 0.647 0.553 RESID 93 (D): 1.972 -0.242 ----- 2.763 0.183 0.051 RESID 94 (V): -0.589 0.740 ----- -4.148 2.785 0.503 RESID 95 (K): -1.617 0.073 ----- -1.666 0.798 0.719 RESID 96 (D): -0.458 0.373 ----- 0.389 1.721 -0.301 RESID 97 (T): -4.043 -0.345 ----- -0.667 1.419 -1.025 RESID 98 (K): -0.929 -0.039 ----- -0.429 -0.085 -0.328 RESID 99 (E): 0.360 0.034 ----- 0.314 0.808 -0.060 RESID 100 (A): -2.392 0.244 ----- 0.539 1.408 -0.255 RESID 101 (L): -1.488 -0.094 ----- 0.149 0.362 0.408 RESID 102 (D): 1.178 0.038 ----- -0.067 -1.062 0.708 RESID 103 (K): 0.440 0.109 ----- -1.004 -0.821 0.270 RESID 104 (I): 1.156 0.003 ----- -0.271 -0.316 0.508 RESID 105 (E): 0.542 -0.007 ----- -0.091 3.193 0.066 RESID 106 (E): -0.358 -0.005 ----- -0.016 0.058 -0.163 RESID 107 (E): -0.642 0.033 ----- -0.275 0.478 0.109 RESID 108 (Q): 0.141 0.075 ----- -0.217 0.527 0.410 RESID 109 (N): 1.097 0.112 ----- -1.486 -0.108 0.445 RESID 110 (K): 0.138 0.074 ----- -0.826 0.157 0.359 RESID 111 (S): -1.327 0.129 ----- -2.175 0.092 0.040 RESID 112 (K): 0.413 0.187 ----- -1.575 0.341 -0.355 RESID 113 (K): 2.624 0.135 ----- -0.313 0.395 0.267 RESID 114 (K): 3.320 0.117 ----- -1.898 0.498 0.724 RESID 115 (A): 3.033 0.082 ----- -1.470 0.094 0.674 RESID 116 (Q): 3.576 -0.380 ----- 2.281 ----- 0.553 RESID 117 (Q): 0.569 0.254 ----- -2.794 1.359 0.652 RESID 118 (A): 4.236 0.158 ----- -1.229 0.881 -0.088 RESID 119 (A): 2.819 0.080 ----- -1.530 0.791 0.562 RESID 120 (A): 2.226 0.048 ----- -0.828 -0.338 0.355 RESID 121 (D): -0.212 -0.300 ----- 1.018 0.705 0.236 RESID 122 (T): -0.594 -0.022 ----- -0.096 0.173 0.546 RESID 123 (G): 1.502 ----- ----- -0.378 ----- -0.272 RESID 124 (N): 0.417 -0.158 ----- 2.980 0.725 -0.001 RESID 125 (N): -1.029 0.159 ----- -0.726 -0.560 0.072 RESID 126 (S): -2.178 -0.213 ----- 1.400 -0.523 -0.165 RESID 127 (Q): -2.042 -0.248 ----- 0.961 -1.117 -0.033 RESID 128 (V): 1.434 -0.383 ----- 0.825 -0.201 -0.192 RESID 129 (S): -2.101 -0.555 ----- 0.519 -0.512 -0.041 RESID 130 (Q): 2.010 -0.079 ----- -0.012 0.404 -0.396 RESID 131 (N): 1.112 0.137 ----- -0.320 ----- -0.076 DATA CS_STAT_INFO N RMS: 2.501 ppm Count: 126 Average Difference: -0.057 +/- 2.510 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 138 Average Difference: 0.018 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.175 ppm Count: 129 Average Difference: -0.082 +/- 1.177 ppm DATA CS_STAT_INFO CB RMS: 2.917 ppm Count: 118 Average Difference: -0.475 +/- 2.890 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 126 Average Difference: -0.166 +/- 0.474 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.842 123.842 122.402 1.440 RESID 3 (A): HA 4.328 4.328 4.490 -0.162 RESID 3 (A): CA 52.537 52.537 52.174 0.363 RESID 3 (A): CB 17.251 17.251 19.477 -2.226 RESID 3 (A): H 8.183 8.183 8.244 -0.061 RESID 4 (R): N 120.165 120.165 120.364 -0.199 RESID 4 (R): HA 4.256 4.256 4.650 -0.394 RESID 4 (R): CA 55.965 55.965 55.301 0.664 RESID 4 (R): CB 30.961 30.961 31.350 -0.389 RESID 4 (R): H 8.429 8.429 8.181 0.248 RESID 5 (A): N 125.165 125.165 122.968 2.197 RESID 5 (A): HA 4.282 4.282 4.564 -0.282 RESID 5 (A): CA 52.371 52.371 51.795 0.576 RESID 5 (A): CB 19.672 19.672 20.737 -1.065 RESID 5 (A): H 8.370 8.370 8.143 0.227 RESID 6 (S): N 114.540 114.540 116.014 -1.474 RESID 6 (S): HA 4.479 4.479 4.581 -0.102 RESID 6 (S): CA 57.804 57.804 57.095 0.709 RESID 6 (S): CB 64.034 64.034 61.507 2.527 RESID 6 (S): H 8.134 8.134 8.818 -0.684 RESID 7 (V): N 121.415 121.415 123.080 -1.665 RESID 7 (V): HA 3.617 3.617 3.928 -0.311 RESID 7 (V): CA 65.711 65.711 63.207 2.504 RESID 7 (V): CB 31.936 31.936 32.051 -0.115 RESID 7 (V): H 8.119 8.119 7.676 0.443 RESID 8 (L): N 115.478 115.478 117.480 -2.002 RESID 8 (L): HA 4.914 4.914 4.713 0.201 RESID 8 (L): CA 52.475 52.475 53.143 -0.668 RESID 8 (L): CB 44.314 44.314 43.382 0.932 RESID 8 (L): H 7.382 7.382 7.751 -0.369 RESID 9 (S): N 118.290 118.290 119.236 -0.946 RESID 9 (S): HA 4.606 4.606 4.413 0.193 RESID 9 (S): CA 57.197 57.197 57.737 -0.540 RESID 9 (S): CB 65.426 65.426 64.663 0.763 RESID 9 (S): H 9.166 9.166 8.833 0.333 RESID 10 (G): N 109.228 109.228 108.366 0.862 RESID 10 (G): CA 47.674 47.674 47.054 0.620 RESID 10 (G): H 8.959 8.959 8.662 0.297 RESID 11 (G): N 111.102 111.102 109.864 1.238 RESID 11 (G): CA 46.661 46.661 46.479 0.182 RESID 11 (G): H 8.782 8.782 7.801 0.981 RESID 12 (E): N 120.165 120.165 122.044 -1.879 RESID 12 (E): HA 3.950 3.950 4.013 -0.063 RESID 12 (E): CA 59.096 59.096 58.732 0.364 RESID 12 (E): CB 31.290 31.290 29.466 1.824 RESID 12 (E): H 7.751 7.751 7.576 0.175 RESID 13 (L): N 121.415 121.415 121.775 -0.360 RESID 13 (L): HA 4.108 4.108 4.086 0.022 RESID 13 (L): CA 58.062 58.062 58.357 -0.295 RESID 13 (L): CB 40.936 40.936 41.948 -1.012 RESID 13 (L): H 8.340 8.340 8.269 0.071 RESID 14 (D): N 116.415 116.415 119.615 -3.200 RESID 14 (D): HA 4.393 4.393 4.319 0.074 RESID 14 (D): CA 57.136 57.136 57.992 -0.856 RESID 14 (D): CB 41.086 41.086 40.355 0.731 RESID 14 (D): H 7.574 7.574 7.899 -0.325 RESID 15 (K): N 115.478 115.478 119.303 -3.825 RESID 15 (K): HA 4.046 4.046 4.107 -0.061 RESID 15 (K): CA 58.402 58.402 59.039 -0.637 RESID 15 (K): CB 32.359 32.359 32.230 0.129 RESID 15 (K): H 7.117 7.117 7.575 -0.458 RESID 16 (W): N 121.693 121.693 121.997 -0.304 RESID 16 (W): HA 4.025 4.025 4.183 -0.158 RESID 16 (W): CA 60.286 60.286 60.844 -0.558 RESID 16 (W): CB 31.113 31.113 29.381 1.732 RESID 16 (W): H 8.646 8.646 8.333 0.313 RESID 17 (E): N 127.710 127.710 116.725 10.985 RESID 17 (E): HA 4.691 4.691 4.349 0.342 RESID 17 (E): CA 56.769 56.769 58.958 -2.189 RESID 17 (E): CB 29.745 29.745 29.448 0.297 RESID 17 (E): H 7.571 7.571 8.250 -0.679 RESID 18 (K): N 115.790 115.790 119.469 -3.679 RESID 18 (K): HA 4.497 4.497 4.200 0.297 RESID 18 (K): CA 55.569 55.569 57.462 -1.893 RESID 18 (K): CB 33.939 33.939 32.913 1.026 RESID 18 (K): H 7.456 7.456 7.221 0.235 RESID 19 (I): N 124.228 124.228 120.575 3.653 RESID 19 (I): HA 3.557 3.557 4.081 -0.524 RESID 19 (I): CA 63.120 63.120 63.499 -0.379 RESID 19 (I): CB 38.182 38.182 37.812 0.370 RESID 19 (I): H 7.633 7.633 8.233 -0.600 RESID 20 (R): N 125.790 125.790 125.054 0.736 RESID 20 (R): HA 4.428 4.428 4.563 -0.135 RESID 20 (R): CA 56.495 56.495 53.911 2.584 RESID 20 (R): CB 31.537 31.537 32.276 -0.739 RESID 20 (R): H 8.031 8.031 8.265 -0.234 RESID 21 (L): N 120.165 120.165 120.040 0.125 RESID 21 (L): HA 3.431 3.431 3.858 -0.427 RESID 21 (L): CA 58.235 58.235 57.540 0.695 RESID 21 (L): CB 41.554 41.554 41.843 -0.289 RESID 21 (L): H 7.810 7.810 8.400 -0.590 RESID 22 (R): N 119.540 119.540 113.872 5.668 RESID 22 (R): HA 4.845 4.845 4.653 0.192 RESID 22 (R): CA 52.844 52.844 53.068 -0.224 RESID 22 (R): CB 31.617 31.617 32.001 -0.384 RESID 22 (R): H 8.974 8.974 7.604 1.370 RESID 23 (P): HA 4.360 4.360 4.520 -0.160 RESID 23 (P): CA 63.436 63.436 64.592 -1.156 RESID 23 (P): CB 31.565 31.565 32.142 -0.577 RESID 24 (G): N 112.665 112.665 106.848 5.817 RESID 24 (G): CA 45.805 45.805 44.559 1.246 RESID 24 (G): H 9.138 9.138 8.333 0.805 RESID 25 (G): N 107.978 107.978 108.609 -0.631 RESID 25 (G): CA 44.572 44.572 44.641 -0.069 RESID 25 (G): H 8.134 8.134 7.341 0.793 RESID 26 (K): N 117.665 117.665 118.945 -1.280 RESID 26 (K): HA 4.264 4.264 4.486 -0.222 RESID 26 (K): CA 56.853 56.853 56.615 0.238 RESID 26 (K): CB 34.056 34.056 32.641 1.415 RESID 26 (K): H 8.665 8.665 8.276 0.389 RESID 27 (K): N 117.925 117.925 119.415 -1.490 RESID 27 (K): HA 4.311 4.311 4.608 -0.297 RESID 27 (K): CA 57.211 57.211 55.171 2.040 RESID 27 (K): CB 33.878 33.878 35.081 -1.203 RESID 27 (K): H 7.817 7.817 7.779 0.038 RESID 28 (Q): N 122.978 122.978 117.502 5.476 RESID 28 (Q): HA 4.816 4.816 4.479 0.337 RESID 28 (Q): CA 54.473 54.473 54.215 0.258 RESID 28 (Q): CB 34.054 34.054 30.081 3.973 RESID 28 (Q): H 8.458 8.458 8.287 0.171 RESID 29 (Y): N 119.540 119.540 118.992 0.548 RESID 29 (Y): HA 3.732 3.732 4.663 -0.931 RESID 29 (Y): CA 61.010 61.010 58.413 2.597 RESID 29 (Y): CB 37.216 37.216 40.095 -2.879 RESID 29 (Y): H 7.824 7.824 8.387 -0.563 RESID 30 (K): N 117.978 117.978 120.792 -2.814 RESID 30 (K): HA 5.216 5.216 4.908 0.308 RESID 30 (K): CA 54.065 54.065 55.101 -1.036 RESID 30 (K): CB 38.588 38.588 35.889 2.699 RESID 30 (K): H 10.610 10.610 9.123 1.487 RESID 31 (L): N 128.602 128.602 124.590 4.012 RESID 31 (L): HA 4.181 4.181 4.034 0.147 RESID 31 (L): CA 59.234 59.234 58.195 1.039 RESID 31 (L): CB 41.002 41.002 41.874 -0.872 RESID 31 (L): H 9.991 9.991 8.791 1.200 RESID 32 (K): N 115.165 115.165 119.254 -4.089 RESID 32 (K): HA 4.145 4.145 3.962 0.183 RESID 32 (K): CA 59.097 59.097 58.972 0.124 RESID 32 (K): CB 31.559 31.559 31.813 -0.254 RESID 32 (K): H 8.399 8.399 8.599 -0.200 RESID 33 (H): N 119.540 119.540 116.653 2.887 RESID 33 (H): HA 4.604 4.604 4.708 -0.104 RESID 33 (H): CA 62.891 62.891 59.228 3.663 RESID 33 (H): CB 32.784 32.784 30.629 2.155 RESID 33 (H): H 8.193 8.193 8.037 0.156 RESID 34 (I): N 119.540 119.540 120.790 -1.250 RESID 34 (I): HA 3.794 3.794 3.871 -0.077 RESID 34 (I): CA 63.848 63.848 64.910 -1.062 RESID 34 (I): CB 36.979 36.979 37.735 -0.756 RESID 34 (I): H 7.898 7.898 7.614 0.284 RESID 35 (V): N 122.040 122.040 119.227 2.813 RESID 35 (V): HA 3.612 3.612 3.876 -0.264 RESID 35 (V): CA 66.746 66.746 66.282 0.464 RESID 35 (V): CB 32.142 32.142 31.424 0.718 RESID 35 (V): H 7.706 7.706 8.472 -0.766 RESID 36 (W): N 119.986 119.986 122.195 -2.209 RESID 36 (W): HA 4.233 4.233 4.225 0.008 RESID 36 (W): CA 62.110 62.110 61.989 0.121 RESID 36 (W): CB 28.412 28.412 29.307 -0.895 RESID 36 (W): H 8.452 8.452 7.724 0.728 RESID 37 (A): N 120.478 120.478 119.473 1.005 RESID 37 (A): HA 3.392 3.392 3.624 -0.233 RESID 37 (A): CA 55.137 55.137 55.010 0.127 RESID 37 (A): CB 17.430 17.430 18.039 -0.609 RESID 37 (A): H 8.311 8.311 8.121 0.190 RESID 38 (S): N 111.415 111.415 114.660 -3.245 RESID 38 (S): HA 3.906 3.906 4.098 -0.192 RESID 38 (S): CA 62.801 62.801 62.225 0.576 RESID 38 (S): CB 62.829 62.829 62.603 0.226 RESID 38 (S): H 8.259 8.259 7.555 0.704 RESID 39 (R): N 119.852 119.852 121.583 -1.731 RESID 39 (R): HA 4.146 4.146 4.014 0.132 RESID 39 (R): CA 58.410 58.410 59.309 -0.900 RESID 39 (R): CB 30.008 30.008 30.263 -0.255 RESID 39 (R): H 7.559 7.559 7.523 0.036 RESID 40 (E): N 121.102 121.102 118.670 2.432 RESID 40 (E): HA 3.787 3.787 3.740 0.047 RESID 40 (E): CA 58.281 58.281 58.135 0.146 RESID 40 (E): CB 29.674 29.674 28.668 1.006 RESID 40 (E): H 8.222 8.222 7.541 0.681 RESID 41 (L): N 117.040 117.040 119.914 -2.874 RESID 41 (L): HA 3.960 3.960 4.066 -0.106 RESID 41 (L): CA 58.297 58.297 57.690 0.608 RESID 41 (L): CB 40.180 40.180 42.011 -1.831 RESID 41 (L): H 8.016 8.016 7.820 0.196 RESID 42 (E): N 117.352 117.352 119.362 -2.010 RESID 42 (E): HA 4.127 4.127 4.039 0.088 RESID 42 (E): CA 59.571 59.571 58.730 0.841 RESID 42 (E): CB 29.665 29.665 29.100 0.565 RESID 42 (E): H 7.559 7.559 7.815 -0.256 RESID 43 (R): N 119.540 119.540 119.160 0.380 RESID 43 (R): HA 4.027 4.027 3.997 0.030 RESID 43 (R): CA 58.601 58.601 58.026 0.576 RESID 43 (R): CB 29.665 29.665 29.968 -0.303 RESID 43 (R): H 7.647 7.647 7.156 0.491 RESID 44 (F): N 117.665 117.665 118.248 -0.583 RESID 44 (F): HA 4.616 4.616 4.690 -0.074 RESID 44 (F): CA 57.425 57.425 56.237 1.188 RESID 44 (F): CB 39.154 39.154 38.155 0.999 RESID 44 (F): H 7.529 7.529 7.558 -0.029 RESID 45 (A): N 118.915 118.915 119.318 -0.403 RESID 45 (A): HA 4.015 4.015 3.930 0.085 RESID 45 (A): CA 53.414 53.414 53.286 0.128 RESID 45 (A): CB 16.281 16.281 16.878 -0.598 RESID 45 (A): H 7.928 7.928 7.672 0.256 RESID 46 (V): N 119.540 119.540 118.587 0.953 RESID 46 (V): HA 4.095 4.095 4.142 -0.047 RESID 46 (V): CA 60.789 60.789 60.947 -0.158 RESID 46 (V): CB 33.420 33.420 33.426 -0.006 RESID 46 (V): H 7.765 7.765 7.589 0.176 RESID 47 (N): N 125.790 125.790 127.154 -1.364 RESID 47 (N): HA 4.646 4.646 4.758 -0.112 RESID 47 (N): CA 50.997 50.997 53.016 -2.019 RESID 47 (N): CB 39.086 39.086 38.907 0.179 RESID 47 (N): H 8.399 8.399 8.840 -0.441 RESID 48 (P): HA 4.222 4.222 4.366 -0.144 RESID 48 (P): CA 64.314 64.314 64.157 0.157 RESID 48 (P): CB 31.740 31.740 31.793 -0.052 RESID 49 (G): N 108.290 108.290 107.720 0.570 RESID 49 (G): CA 46.530 46.530 46.181 0.349 RESID 49 (G): H 8.620 8.620 8.597 0.023 RESID 50 (L): N 121.728 121.728 121.614 0.114 RESID 50 (L): HA 4.137 4.137 4.162 -0.025 RESID 50 (L): CA 57.299 57.299 56.107 1.192 RESID 50 (L): CB 41.563 41.563 41.781 -0.217 RESID 50 (L): H 7.765 7.765 7.520 0.245 RESID 51 (L): N 112.040 112.040 118.649 -6.609 RESID 51 (L): HA 4.226 4.226 4.171 0.055 RESID 51 (L): CA 56.507 56.507 57.210 -0.703 RESID 51 (L): CB 42.490 42.490 42.168 0.322 RESID 51 (L): H 7.412 7.412 7.803 -0.391 RESID 52 (E): N 114.540 114.540 113.874 0.666 RESID 52 (E): HA 4.055 4.055 4.393 -0.338 RESID 52 (E): CA 58.384 58.384 55.192 3.192 RESID 52 (E): CB 31.058 31.058 29.382 1.676 RESID 52 (E): H 7.500 7.500 7.511 -0.011 RESID 53 (T): N 122.978 122.978 111.372 11.606 RESID 53 (T): HA 4.402 4.402 4.541 -0.139 RESID 53 (T): CA 58.306 58.306 60.322 -2.015 RESID 53 (T): CB 73.222 73.222 71.937 1.285 RESID 53 (T): H 7.235 7.235 7.526 -0.291 RESID 54 (S): N 119.228 119.228 121.365 -2.137 RESID 54 (S): HA 4.043 4.043 4.255 -0.212 RESID 54 (S): CA 62.657 62.657 61.424 1.233 RESID 54 (S): CB 62.562 62.562 62.984 -0.422 RESID 54 (S): H 9.313 9.313 8.942 0.371 RESID 55 (E): N 121.233 121.233 121.233 0.000 RESID 55 (E): HA 4.069 4.069 4.359 -0.290 RESID 55 (E): CA 59.675 59.675 58.645 1.030 RESID 55 (E): CB 28.999 28.999 29.573 -0.574 RESID 55 (E): H 8.975 8.975 8.595 0.380 RESID 56 (G): N 110.790 110.790 108.868 1.922 RESID 56 (G): CA 47.866 47.866 47.213 0.653 RESID 56 (G): H 8.517 8.517 8.201 0.316 RESID 57 (C): N 118.602 118.602 119.482 -0.880 RESID 57 (C): HA 4.024 4.024 4.069 -0.045 RESID 57 (C): CA 64.602 64.602 63.975 0.627 RESID 57 (C): CB 47.795 47.795 27.517 20.278 RESID 57 (C): H 8.134 8.134 8.285 -0.151 RESID 58 (R): N 119.540 119.540 118.739 0.801 RESID 58 (R): HA 3.550 3.550 3.506 0.044 RESID 58 (R): CA 59.707 59.707 59.210 0.497 RESID 58 (R): CB 29.449 29.449 29.756 -0.307 RESID 58 (R): H 8.488 8.488 7.774 0.714 RESID 59 (Q): N 119.852 119.852 119.290 0.562 RESID 59 (Q): HA 4.052 4.052 4.095 -0.043 RESID 59 (Q): CA 59.400 59.400 58.725 0.675 RESID 59 (Q): CB 28.234 28.234 28.479 -0.245 RESID 59 (Q): H 8.016 8.016 7.416 0.600 RESID 60 (I): N 120.790 120.790 120.107 0.683 RESID 60 (I): HA 3.612 3.612 3.670 -0.058 RESID 60 (I): CA 65.651 65.651 65.259 0.392 RESID 60 (I): CB 37.850 37.850 37.915 -0.065 RESID 60 (I): H 8.163 8.163 8.493 -0.330 RESID 61 (L): N 118.915 118.915 118.170 0.745 RESID 61 (L): HA 3.895 3.895 4.177 -0.282 RESID 61 (L): CA 58.654 58.654 57.437 1.217 RESID 61 (L): CB 40.776 40.776 41.389 -0.613 RESID 61 (L): H 8.370 8.370 7.797 0.573 RESID 62 (G): N 104.332 104.332 106.856 -2.524 RESID 62 (G): CA 47.184 47.184 46.850 0.334 RESID 62 (G): H 7.883 7.883 7.984 -0.101 RESID 63 (Q): N 119.852 119.852 119.039 0.813 RESID 63 (Q): HA 4.148 4.148 4.189 -0.041 RESID 63 (Q): CA 57.873 57.873 58.267 -0.394 RESID 63 (Q): CB 29.115 29.115 29.424 -0.309 RESID 63 (Q): H 7.795 7.795 7.630 0.165 RESID 64 (L): N 117.040 117.040 119.207 -2.167 RESID 64 (L): HA 4.258 4.258 4.094 0.164 RESID 64 (L): CA 56.183 56.183 56.335 -0.152 RESID 64 (L): CB 44.198 44.198 41.721 2.477 RESID 64 (L): H 8.252 8.252 7.470 0.782 RESID 65 (Q): N 118.915 118.915 117.846 1.069 RESID 65 (Q): HA 3.779 3.779 3.805 -0.026 RESID 65 (Q): CA 61.547 61.547 59.672 1.875 RESID 65 (Q): CB 25.864 25.864 27.513 -1.649 RESID 65 (Q): H 8.104 8.104 7.973 0.131 RESID 66 (P): HA 4.383 4.383 4.322 0.061 RESID 66 (P): CA 65.917 65.917 64.486 1.431 RESID 66 (P): CB 31.099 31.099 31.267 -0.168 RESID 67 (S): N 111.415 111.415 113.111 -1.696 RESID 67 (S): HA 4.493 4.493 4.606 -0.113 RESID 67 (S): CA 59.696 59.696 57.912 1.784 RESID 67 (S): CB 64.031 64.031 62.608 1.423 RESID 67 (S): H 7.824 7.824 7.567 0.257 RESID 68 (L): N 121.102 121.102 122.031 -0.929 RESID 68 (L): HA 3.816 3.816 3.918 -0.102 RESID 68 (L): CA 57.948 57.948 57.157 0.791 RESID 68 (L): CB 41.769 41.769 41.845 -0.076 RESID 68 (L): H 7.647 7.647 7.174 0.473 RESID 69 (Q): N 116.415 116.415 116.794 -0.379 RESID 69 (Q): HA 4.069 4.069 4.126 -0.057 RESID 69 (Q): CA 58.470 58.470 57.846 0.624 RESID 69 (Q): CB 28.428 28.428 28.992 -0.564 RESID 69 (Q): H 8.060 8.060 8.344 -0.284 RESID 70 (T): N 106.728 106.728 113.401 -6.673 RESID 70 (T): HA 4.481 4.481 4.461 0.020 RESID 70 (T): CA 61.291 61.291 61.797 -0.506 RESID 70 (T): CB 69.415 69.415 68.216 1.199 RESID 70 (T): H 7.515 7.515 8.112 -0.597 RESID 71 (G): N 109.540 109.540 110.332 -0.792 RESID 71 (G): CA 45.553 45.553 44.077 1.476 RESID 71 (G): H 7.692 7.692 7.263 0.429 RESID 72 (S): N 114.540 114.540 116.623 -2.083 RESID 72 (S): HA 4.625 4.625 4.539 0.086 RESID 72 (S): CA 57.319 57.319 56.645 0.674 RESID 72 (S): CB 64.599 64.599 64.800 -0.202 RESID 72 (S): H 8.045 8.045 8.003 0.042 RESID 73 (E): N 124.228 124.228 120.575 3.653 RESID 73 (E): HA 4.087 4.087 4.005 0.082 RESID 73 (E): CA 59.380 59.380 60.312 -0.932 RESID 73 (E): CB 29.302 29.302 29.593 -0.291 RESID 73 (E): H 9.092 9.092 8.961 0.131 RESID 74 (E): N 120.165 120.165 119.177 0.988 RESID 74 (E): HA 4.258 4.258 4.458 -0.200 RESID 74 (E): CA 60.306 60.306 59.385 0.921 RESID 74 (E): CB 29.462 29.462 29.632 -0.170 RESID 74 (E): H 8.665 8.665 8.065 0.600 RESID 75 (L): N 121.415 121.415 121.110 0.305 RESID 75 (L): HA 4.183 4.183 3.988 0.195 RESID 75 (L): CA 57.932 57.932 58.209 -0.277 RESID 75 (L): CB 41.178 41.178 42.027 -0.849 RESID 75 (L): H 7.765 7.765 7.780 -0.015 RESID 76 (R): N 119.228 119.228 118.446 0.782 RESID 76 (R): HA 3.933 3.933 3.883 0.050 RESID 76 (R): CA 59.682 59.682 60.326 -0.644 RESID 76 (R): CB 29.197 29.197 30.290 -1.093 RESID 76 (R): H 7.868 7.868 8.444 -0.576 RESID 77 (S): N 114.228 114.228 115.488 -1.260 RESID 77 (S): HA 4.263 4.263 4.192 0.071 RESID 77 (S): CA 62.668 62.668 62.717 -0.049 RESID 77 (S): CB 62.849 62.849 63.022 -0.173 RESID 77 (S): H 8.576 8.576 7.860 0.716 RESID 78 (L): N 125.790 125.790 123.859 1.931 RESID 78 (L): HA 4.421 4.421 4.286 0.135 RESID 78 (L): CA 58.962 58.962 58.173 0.789 RESID 78 (L): CB 41.918 41.918 41.254 0.664 RESID 78 (L): H 8.458 8.458 8.275 0.183 RESID 79 (Y): N 119.852 119.852 119.381 0.471 RESID 79 (Y): HA 3.661 3.661 4.076 -0.415 RESID 79 (Y): CA 62.802 62.802 61.639 1.163 RESID 79 (Y): CB 39.194 39.194 38.266 0.928 RESID 79 (Y): H 8.694 8.694 8.562 0.132 RESID 80 (N): N 117.040 117.040 117.675 -0.635 RESID 80 (N): HA 4.284 4.284 4.423 -0.139 RESID 80 (N): CA 55.787 55.787 56.771 -0.984 RESID 80 (N): CB 37.839 37.839 38.877 -1.038 RESID 80 (N): H 8.871 8.871 7.788 1.083 RESID 81 (T): N 115.790 115.790 118.286 -2.496 RESID 81 (T): HA 3.945 3.945 4.236 -0.291 RESID 81 (T): CA 67.855 67.855 67.185 0.670 RESID 81 (T): CB 69.140 69.140 68.884 0.256 RESID 81 (T): H 8.119 8.119 8.363 -0.244 RESID 82 (I): N 121.102 121.102 120.415 0.687 RESID 82 (I): HA 3.668 3.668 3.821 -0.153 RESID 82 (I): CA 64.520 64.520 65.192 -0.673 RESID 82 (I): CB 36.486 36.486 37.490 -1.004 RESID 82 (I): H 8.090 8.090 8.700 -0.610 RESID 83 (A): N 125.165 125.165 123.247 1.918 RESID 83 (A): HA 3.891 3.891 3.970 -0.079 RESID 83 (A): CA 55.855 55.855 55.261 0.594 RESID 83 (A): CB 17.841 17.841 18.067 -0.226 RESID 83 (A): H 8.782 8.782 7.091 1.691 RESID 84 (V): N 117.665 117.665 119.297 -1.632 RESID 84 (V): HA 3.328 3.328 3.511 -0.183 RESID 84 (V): CA 67.465 67.465 66.282 1.183 RESID 84 (V): CB 30.695 30.695 31.246 -0.551 RESID 84 (V): H 7.795 7.795 7.605 0.190 RESID 85 (L): N 122.040 122.040 120.654 1.386 RESID 85 (L): HA 3.815 3.815 4.017 -0.202 RESID 85 (L): CA 58.310 58.310 57.809 0.501 RESID 85 (L): CB 42.148 42.148 41.922 0.226 RESID 85 (L): H 8.163 8.163 8.056 0.107 RESID 86 (Y): N 118.915 118.915 120.659 -1.744 RESID 86 (Y): HA 3.912 3.912 4.023 -0.111 RESID 86 (Y): CA 62.818 62.818 61.537 1.281 RESID 86 (Y): CB 38.287 38.287 37.961 0.326 RESID 86 (Y): H 9.062 9.062 8.034 1.028 RESID 87 (C): N 116.102 116.102 115.513 0.589 RESID 87 (C): HA 3.794 3.794 3.788 0.006 RESID 87 (C): CA 65.966 65.966 63.336 2.630 RESID 87 (C): CB 46.557 46.557 26.198 20.359 RESID 87 (C): H 7.515 7.515 8.428 -0.913 RESID 88 (V): N 119.978 119.978 118.900 1.078 RESID 88 (V): HA 3.878 3.878 3.771 0.107 RESID 88 (V): CA 66.421 66.421 65.629 0.792 RESID 88 (V): CB 31.587 31.587 31.910 -0.323 RESID 88 (V): H 8.429 8.429 7.361 1.068 RESID 89 (H): N 118.915 118.915 115.242 3.673 RESID 89 (H): HA 4.875 4.875 4.520 0.355 RESID 89 (H): CA 57.120 57.120 56.600 0.520 RESID 89 (H): CB 29.083 29.083 28.966 0.117 RESID 89 (H): H 8.797 8.797 7.210 1.587 RESID 90 (Q): N 116.728 116.728 116.731 -0.003 RESID 90 (Q): HA 4.385 4.385 4.315 0.070 RESID 90 (Q): CA 55.289 55.289 56.514 -1.225 RESID 90 (Q): CB 30.952 30.952 30.557 0.395 RESID 90 (Q): H 7.986 7.986 7.535 0.451 RESID 91 (R): N 115.165 115.165 115.665 -0.500 RESID 91 (R): HA 4.013 4.013 4.297 -0.284 RESID 91 (R): CA 57.183 57.183 56.608 0.575 RESID 91 (R): CB 26.049 26.049 31.314 -5.265 RESID 91 (R): H 7.883 7.883 7.603 0.280 RESID 92 (I): N 120.087 120.087 122.560 -2.473 RESID 92 (I): HA 3.985 3.985 4.009 -0.024 RESID 92 (I): CA 60.656 60.656 62.638 -1.982 RESID 92 (I): CB 38.930 38.930 38.325 0.605 RESID 92 (I): H 8.335 8.335 7.634 0.701 RESID 93 (D): N 129.228 129.228 127.912 1.316 RESID 93 (D): HA 4.485 4.485 4.742 -0.257 RESID 93 (D): CA 55.043 55.043 52.471 2.572 RESID 93 (D): CB 40.396 40.396 40.533 -0.137 RESID 93 (D): H 8.620 8.620 8.547 0.073 RESID 94 (V): N 115.790 115.790 114.782 1.008 RESID 94 (V): HA 4.633 4.633 4.344 0.289 RESID 94 (V): CA 59.120 59.120 62.417 -3.297 RESID 94 (V): CB 35.512 35.512 32.672 2.840 RESID 94 (V): H 7.751 7.751 7.433 0.318 RESID 95 (K): N 118.915 118.915 120.463 -1.548 RESID 95 (K): HA 4.393 4.393 4.407 -0.014 RESID 95 (K): CA 56.671 56.671 56.715 -0.044 RESID 95 (K): CB 34.008 34.008 33.394 0.614 RESID 95 (K): H 9.239 9.239 8.465 0.774 RESID 96 (D): N 112.040 112.040 115.020 -2.980 RESID 96 (D): HA 5.562 5.562 5.391 0.171 RESID 96 (D): CA 52.829 52.829 52.272 0.557 RESID 96 (D): CB 44.604 44.604 43.323 1.281 RESID 96 (D): H 7.412 7.412 7.516 -0.104 RESID 97 (T): N 109.540 109.540 114.309 -4.769 RESID 97 (T): HA 3.661 3.661 3.956 -0.295 RESID 97 (T): CA 65.947 65.947 67.220 -1.273 RESID 97 (T): CB 70.285 70.285 68.887 1.398 RESID 97 (T): H 7.250 7.250 8.258 -1.008 RESID 98 (K): N 121.102 121.102 122.581 -1.479 RESID 98 (K): HA 3.945 3.945 3.965 -0.020 RESID 98 (K): CA 59.628 59.628 59.809 -0.181 RESID 98 (K): CB 31.927 31.927 31.887 0.040 RESID 98 (K): H 7.868 7.868 8.139 -0.271 RESID 99 (E): N 119.228 119.228 118.478 0.750 RESID 99 (E): HA 4.077 4.077 4.071 0.006 RESID 99 (E): CA 59.795 59.795 59.179 0.616 RESID 99 (E): CB 30.246 30.246 29.618 0.628 RESID 99 (E): H 8.384 8.384 8.458 -0.074 RESID 100 (A): N 118.915 118.915 122.811 -3.896 RESID 100 (A): HA 4.386 4.386 4.063 0.323 RESID 100 (A): CA 55.396 55.396 54.962 0.434 RESID 100 (A): CB 19.759 19.759 18.494 1.265 RESID 100 (A): H 7.382 7.382 7.337 0.045 RESID 101 (L): N 117.978 117.978 118.795 -0.817 RESID 101 (L): HA 4.020 4.020 3.767 0.253 RESID 101 (L): CA 57.975 57.975 58.164 -0.189 RESID 101 (L): CB 41.493 41.493 41.416 0.077 RESID 101 (L): H 8.119 8.119 8.535 -0.416 RESID 102 (D): N 120.478 120.478 117.399 3.079 RESID 102 (D): HA 4.367 4.367 4.339 0.028 RESID 102 (D): CA 57.352 57.352 57.538 -0.186 RESID 102 (D): CB 39.722 39.722 40.773 -1.050 RESID 102 (D): H 8.679 8.679 7.995 0.684 RESID 103 (K): N 120.165 120.165 117.447 2.718 RESID 103 (K): HA 4.164 4.164 4.295 -0.131 RESID 103 (K): CA 58.364 58.364 58.184 0.180 RESID 103 (K): CB 31.532 31.532 32.562 -1.030 RESID 103 (K): H 8.207 8.207 7.912 0.295 RESID 104 (I): N 119.852 119.852 120.775 -0.923 RESID 104 (I): HA 3.810 3.810 3.955 -0.145 RESID 104 (I): CA 64.608 64.608 63.175 1.433 RESID 104 (I): CB 37.434 37.434 37.003 0.431 RESID 104 (I): H 8.163 8.163 7.889 0.274 RESID 105 (E): N 121.415 121.415 120.863 0.552 RESID 105 (E): HA 4.035 4.035 4.043 -0.008 RESID 105 (E): CA 59.634 59.634 59.892 -0.258 RESID 105 (E): CB 32.756 32.756 29.779 2.977 RESID 105 (E): H 8.001 8.001 8.258 -0.257 RESID 106 (E): N 119.228 119.228 119.142 0.086 RESID 106 (E): HA 4.090 4.090 3.990 0.100 RESID 106 (E): CA 59.267 59.267 59.297 -0.030 RESID 106 (E): CB 29.597 29.597 29.588 0.009 RESID 106 (E): H 8.031 8.031 7.729 0.302 RESID 107 (E): N 118.915 118.915 119.013 -0.098 RESID 107 (E): HA 4.073 4.073 4.012 0.061 RESID 107 (E): CA 59.341 59.341 59.471 -0.130 RESID 107 (E): CB 29.870 29.870 29.620 0.250 RESID 107 (E): H 8.016 8.016 7.789 0.227 RESID 108 (Q): N 118.290 118.290 118.312 -0.022 RESID 108 (Q): HA 4.147 4.147 4.078 0.069 RESID 108 (Q): CA 58.407 58.407 58.051 0.356 RESID 108 (Q): CB 28.845 28.845 28.323 0.522 RESID 108 (Q): H 8.252 8.252 7.686 0.566 RESID 109 (N): N 118.290 118.290 117.624 0.666 RESID 109 (N): HA 4.617 4.617 4.429 0.188 RESID 109 (N): CA 54.882 54.882 56.427 -1.545 RESID 109 (N): CB 38.525 38.525 38.659 -0.134 RESID 109 (N): H 8.252 8.252 8.008 0.244 RESID 110 (K): N 120.478 120.478 118.172 2.306 RESID 110 (K): HA 4.230 4.230 4.285 -0.055 RESID 110 (K): CA 58.311 58.311 57.921 0.390 RESID 110 (K): CB 32.691 32.691 32.648 0.043 RESID 110 (K): H 8.031 8.031 7.458 0.573 RESID 111 (S): N 114.540 114.540 116.127 -1.587 RESID 111 (S): HA 4.368 4.368 4.265 0.103 RESID 111 (S): CA 59.764 59.764 61.547 -1.783 RESID 111 (S): CB 63.442 63.442 63.126 0.316 RESID 111 (S): H 8.031 8.031 7.709 0.322 RESID 112 (K): N 122.040 122.040 121.447 0.593 RESID 112 (K): HA 4.245 4.245 4.083 0.162 RESID 112 (K): CA 57.329 57.329 58.878 -1.549 RESID 112 (K): CB 32.775 32.775 32.422 0.353 RESID 112 (K): H 7.957 7.957 7.952 0.005 RESID 113 (K): N 120.790 120.790 116.552 4.238 RESID 113 (K): HA 4.150 4.150 4.119 0.031 RESID 113 (K): CA 59.134 59.134 58.674 0.460 RESID 113 (K): CB 32.766 32.766 32.550 0.216 RESID 113 (K): H 8.016 8.016 7.639 0.377 RESID 114 (K): N 121.728 121.728 117.155 4.573 RESID 114 (K): HA 4.263 4.263 4.508 -0.245 RESID 114 (K): CA 57.185 57.185 55.452 1.733 RESID 114 (K): CB 32.857 32.857 31.981 0.876 RESID 114 (K): H 8.119 8.119 7.337 0.782 RESID 115 (A): N 124.228 124.228 121.737 2.491 RESID 115 (A): HA 4.268 4.268 4.378 -0.110 RESID 115 (A): CA 53.035 53.035 54.070 -1.035 RESID 115 (A): CB 19.038 19.038 19.346 -0.308 RESID 115 (A): H 8.178 8.178 7.691 0.487 RESID 116 (Q): N 119.228 119.228 118.947 0.281 RESID 116 (Q): HA 4.248 4.248 3.972 0.276 RESID 116 (Q): CA 56.549 56.549 59.454 -2.905 RESID 116 (Q): H 8.237 8.237 8.562 -0.325 RESID 117 (Q): N 120.478 120.478 118.758 1.720 RESID 117 (Q): HA 4.269 4.269 4.053 0.216 RESID 117 (Q): CA 56.324 56.324 58.852 -2.528 RESID 117 (Q): CB 29.606 29.606 28.230 1.376 RESID 117 (Q): H 8.266 8.266 8.509 -0.243 RESID 118 (A): N 124.852 124.852 120.387 4.465 RESID 118 (A): HA 4.276 4.276 4.256 0.020 RESID 118 (A): CA 52.837 52.837 53.401 -0.564 RESID 118 (A): CB 19.062 19.062 18.535 0.527 RESID 118 (A): H 8.266 8.266 7.710 0.556 RESID 119 (A): N 122.978 122.978 120.952 2.026 RESID 119 (A): HA 4.294 4.294 4.008 0.286 RESID 119 (A): CA 52.637 52.637 54.487 -1.851 RESID 119 (A): CB 19.201 19.201 18.919 0.282 RESID 119 (A): H 8.163 8.163 8.162 0.001 RESID 120 (A): N 122.665 122.665 116.438 6.227 RESID 120 (A): HA 4.277 4.277 4.296 -0.019 RESID 120 (A): CA 52.736 52.736 51.857 0.879 RESID 120 (A): CB 19.167 19.167 18.896 0.271 RESID 120 (A): H 8.163 8.163 7.651 0.512 RESID 121 (D): N 119.228 119.228 119.730 -0.502 RESID 121 (D): HA 4.682 4.682 4.852 -0.170 RESID 121 (D): CA 54.264 54.264 53.843 0.421 RESID 121 (D): CB 41.128 41.128 40.900 0.228 RESID 121 (D): H 8.252 8.252 7.928 0.324 RESID 122 (T): N 113.602 113.602 114.819 -1.217 RESID 122 (T): HA 4.358 4.358 4.469 -0.111 RESID 122 (T): CA 61.971 61.971 61.288 0.684 RESID 122 (T): CB 69.586 69.586 69.528 0.058 RESID 122 (T): H 8.075 8.075 8.046 0.029 RESID 123 (G): N 110.478 110.478 112.932 -2.454 RESID 123 (G): CA 45.603 45.603 44.844 0.759 RESID 123 (G): H 8.414 8.414 8.576 -0.162 RESID 124 (N): N 118.602 118.602 122.201 -3.599 RESID 124 (N): HA 4.608 4.608 4.568 0.040 RESID 124 (N): CA 54.733 54.733 53.554 1.179 RESID 124 (N): CB 38.538 38.538 38.914 -0.376 RESID 124 (N): H 8.266 8.266 8.622 -0.356 RESID 125 (N): N 119.228 119.228 120.323 -1.095 RESID 125 (N): HA 4.724 4.724 4.706 0.018 RESID 125 (N): CA 53.453 53.453 52.686 0.767 RESID 125 (N): CB 38.813 38.813 40.408 -1.595 RESID 125 (N): H 8.443 8.443 8.360 0.083 RESID 126 (S): N 115.790 115.790 115.412 0.378 RESID 126 (S): HA 4.388 4.388 4.590 -0.202 RESID 126 (S): CA 58.851 58.851 58.651 0.200 RESID 126 (S): CB 63.926 63.926 63.566 0.360 RESID 126 (S): H 8.266 8.266 8.499 -0.233 RESID 127 (Q): N 121.728 121.728 125.835 -4.107 RESID 127 (Q): HA 4.323 4.323 4.427 -0.104 RESID 127 (Q): CA 56.223 56.223 56.158 0.065 RESID 127 (Q): CB 29.168 29.168 29.632 -0.464 RESID 127 (Q): H 8.355 8.355 8.670 -0.315 RESID 128 (V): N 119.852 119.852 121.802 -1.950 RESID 128 (V): HA 4.109 4.109 4.577 -0.468 RESID 128 (V): CA 62.665 62.665 61.810 0.855 RESID 128 (V): CB 32.769 32.769 33.028 -0.259 RESID 128 (V): H 7.986 7.986 8.235 -0.249 RESID 129 (S): N 117.978 117.978 121.326 -3.348 RESID 129 (S): HA 4.136 4.136 4.624 -0.488 RESID 129 (S): CA 58.404 58.404 57.857 0.547 RESID 129 (S): CB 63.755 63.755 64.376 -0.621 RESID 129 (S): H 8.252 8.252 8.413 -0.161 RESID 130 (Q): N 121.728 121.728 123.245 -1.517 RESID 130 (Q): HA 4.355 4.355 4.783 -0.428 RESID 130 (Q): CA 56.150 56.150 55.592 0.558 RESID 130 (Q): CB 29.373 29.373 31.037 -1.664 RESID 130 (Q): H 8.355 8.355 8.581 -0.226 RESID 131 (N): N 118.290 118.290 118.899 -0.609 RESID 131 (N): HA 4.632 4.632 4.968 -0.336 RESID 131 (N): CA 53.568 53.568 52.474 1.094 RESID 131 (N): H 8.252 8.252 8.658 -0.406 N HA C CA CB H RESID 4 (R): -0.199 -0.394 ----- 0.664 -0.389 0.248 RESID 5 (A): 2.197 -0.282 ----- 0.576 -1.065 0.227 RESID 6 (S): -1.474 -0.102 ----- 0.709 2.527 -0.684 RESID 7 (V): -1.665 -0.311 ----- 2.504 -0.115 0.443 RESID 8 (L): -2.002 0.201 ----- -0.668 0.932 -0.369 RESID 9 (S): -0.946 0.193 ----- -0.540 0.763 0.333 RESID 10 (G): 0.862 ----- ----- 0.620 ----- 0.297 RESID 11 (G): 1.238 ----- ----- 0.182 ----- 0.981 RESID 12 (E): -1.879 -0.063 ----- 0.364 1.824 0.175 RESID 13 (L): -0.360 0.022 ----- -0.295 -1.012 0.071 RESID 14 (D): -3.200 0.074 ----- -0.856 0.731 -0.325 RESID 15 (K): -3.825 -0.061 ----- -0.637 0.129 -0.458 RESID 16 (W): -0.304 -0.158 ----- -0.558 1.732 0.313 RESID 17 (E): 10.985 0.342 ----- -2.189 0.297 -0.679 RESID 18 (K): -3.679 0.297 ----- -1.893 1.026 0.235 RESID 19 (I): 3.653 -0.524 ----- -0.379 0.370 -0.600 RESID 20 (R): 0.736 -0.135 ----- 2.584 -0.739 -0.234 RESID 21 (L): 0.125 -0.427 ----- 0.695 -0.289 -0.590 RESID 22 (R): 5.668 0.192 ----- -0.224 -0.384 1.370 RESID 23 (P): ----- -0.160 ----- -1.156 -0.577 ----- RESID 24 (G): 5.817 ----- ----- 1.246 ----- 0.805 RESID 25 (G): -0.631 ----- ----- -0.069 ----- 0.793 RESID 26 (K): -1.280 -0.222 ----- 0.238 1.415 0.389 RESID 27 (K): -1.490 -0.297 ----- 2.040 -1.203 0.038 RESID 28 (Q): 5.476 0.337 ----- 0.258 3.973 0.171 RESID 29 (Y): 0.548 -0.931 ----- 2.597 -2.879 -0.563 RESID 30 (K): -2.814 0.308 ----- -1.036 2.699 1.487 RESID 31 (L): 4.012 0.147 ----- 1.039 -0.872 1.200 RESID 32 (K): -4.089 0.183 ----- 0.124 -0.254 -0.200 RESID 33 (H): 2.887 -0.104 ----- 3.663 2.155 0.156 RESID 34 (I): -1.250 -0.077 ----- -1.062 -0.756 0.284 RESID 35 (V): 2.813 -0.264 ----- 0.464 0.718 -0.766 RESID 36 (W): -2.209 0.008 ----- 0.121 -0.895 0.728 RESID 37 (A): 1.005 -0.233 ----- 0.127 -0.609 0.190 RESID 38 (S): -3.245 -0.192 ----- 0.576 0.226 0.704 RESID 39 (R): -1.731 0.132 ----- -0.900 -0.255 0.036 RESID 40 (E): 2.432 0.047 ----- 0.146 1.006 0.681 RESID 41 (L): -2.874 -0.106 ----- 0.608 -1.831 0.196 RESID 42 (E): -2.010 0.088 ----- 0.841 0.565 -0.256 RESID 43 (R): 0.380 0.030 ----- 0.576 -0.303 0.491 RESID 44 (F): -0.583 -0.074 ----- 1.188 0.999 -0.029 RESID 45 (A): -0.403 0.085 ----- 0.128 -0.598 0.256 RESID 46 (V): 0.953 -0.047 ----- -0.158 -0.006 0.176 RESID 47 (N): -1.364 -0.112 ----- -2.019 0.179 -0.441 RESID 48 (P): ----- -0.144 ----- 0.157 -0.052 ----- RESID 49 (G): 0.570 ----- ----- 0.349 ----- 0.023 RESID 50 (L): 0.114 -0.025 ----- 1.192 -0.217 0.245 RESID 51 (L): -6.609 0.055 ----- -0.703 0.322 -0.391 RESID 52 (E): 0.666 -0.338 ----- 3.192 1.676 -0.011 RESID 53 (T): 11.606 -0.139 ----- -2.015 1.285 -0.291 RESID 54 (S): -2.137 -0.212 ----- 1.233 -0.422 0.371 RESID 55 (E): 0.000 -0.290 ----- 1.030 -0.574 0.380 RESID 56 (G): 1.922 ----- ----- 0.653 ----- 0.316 RESID 57 (C): -0.880 -0.045 ----- 0.627 20.278 -0.151 RESID 58 (R): 0.801 0.044 ----- 0.497 -0.307 0.714 RESID 59 (Q): 0.562 -0.043 ----- 0.675 -0.245 0.600 RESID 60 (I): 0.683 -0.058 ----- 0.392 -0.065 -0.330 RESID 61 (L): 0.745 -0.282 ----- 1.217 -0.613 0.573 RESID 62 (G): -2.524 ----- ----- 0.334 ----- -0.101 RESID 63 (Q): 0.813 -0.041 ----- -0.394 -0.309 0.165 RESID 64 (L): -2.167 0.164 ----- -0.152 2.477 0.782 RESID 65 (Q): 1.069 -0.026 ----- 1.875 -1.649 0.131 RESID 66 (P): ----- 0.061 ----- 1.431 -0.168 ----- RESID 67 (S): -1.696 -0.113 ----- 1.784 1.423 0.257 RESID 68 (L): -0.929 -0.102 ----- 0.791 -0.076 0.473 RESID 69 (Q): -0.379 -0.057 ----- 0.624 -0.564 -0.284 RESID 70 (T): -6.673 0.020 ----- -0.506 1.199 -0.597 RESID 71 (G): -0.792 ----- ----- 1.476 ----- 0.429 RESID 72 (S): -2.083 0.086 ----- 0.674 -0.202 0.042 RESID 73 (E): 3.653 0.082 ----- -0.932 -0.291 0.131 RESID 74 (E): 0.988 -0.200 ----- 0.921 -0.170 0.600 RESID 75 (L): 0.305 0.195 ----- -0.277 -0.849 -0.015 RESID 76 (R): 0.782 0.050 ----- -0.644 -1.093 -0.576 RESID 77 (S): -1.260 0.071 ----- -0.049 -0.173 0.716 RESID 78 (L): 1.931 0.135 ----- 0.789 0.664 0.183 RESID 79 (Y): 0.471 -0.415 ----- 1.163 0.928 0.132 RESID 80 (N): -0.635 -0.139 ----- -0.984 -1.038 1.083 RESID 81 (T): -2.496 -0.291 ----- 0.670 0.256 -0.244 RESID 82 (I): 0.687 -0.153 ----- -0.673 -1.004 -0.610 RESID 83 (A): 1.918 -0.079 ----- 0.594 -0.226 1.691 RESID 84 (V): -1.632 -0.183 ----- 1.183 -0.551 0.190 RESID 85 (L): 1.386 -0.202 ----- 0.501 0.226 0.107 RESID 86 (Y): -1.744 -0.111 ----- 1.281 0.326 1.028 RESID 87 (C): 0.589 0.006 ----- 2.630 20.359 -0.913 RESID 88 (V): 1.078 0.107 ----- 0.792 -0.323 1.068 RESID 89 (H): 3.673 0.355 ----- 0.520 0.117 1.587 RESID 90 (Q): -0.003 0.070 ----- -1.225 0.395 0.451 RESID 91 (R): -0.500 -0.284 ----- 0.575 -5.265 0.280 RESID 92 (I): -2.473 -0.024 ----- -1.982 0.605 0.701 RESID 93 (D): 1.316 -0.257 ----- 2.572 -0.137 0.073 RESID 94 (V): 1.008 0.289 ----- -3.297 2.840 0.318 RESID 95 (K): -1.548 -0.014 ----- -0.044 0.614 0.774 RESID 96 (D): -2.980 0.171 ----- 0.557 1.281 -0.104 RESID 97 (T): -4.769 -0.295 ----- -1.273 1.398 -1.008 RESID 98 (K): -1.479 -0.020 ----- -0.181 0.040 -0.271 RESID 99 (E): 0.750 0.006 ----- 0.616 0.628 -0.074 RESID 100 (A): -3.896 0.323 ----- 0.434 1.265 0.045 RESID 101 (L): -0.817 0.253 ----- -0.189 0.077 -0.416 RESID 102 (D): 3.079 0.028 ----- -0.186 -1.050 0.684 RESID 103 (K): 2.718 -0.131 ----- 0.180 -1.030 0.295 RESID 104 (I): -0.923 -0.145 ----- 1.433 0.431 0.274 RESID 105 (E): 0.552 -0.008 ----- -0.258 2.977 -0.257 RESID 106 (E): 0.086 0.100 ----- -0.030 0.009 0.302 RESID 107 (E): -0.098 0.061 ----- -0.130 0.250 0.227 RESID 108 (Q): -0.022 0.069 ----- 0.356 0.522 0.566 RESID 109 (N): 0.666 0.188 ----- -1.545 -0.134 0.244 RESID 110 (K): 2.306 -0.055 ----- 0.390 0.043 0.573 RESID 111 (S): -1.587 0.103 ----- -1.783 0.316 0.322 RESID 112 (K): 0.593 0.162 ----- -1.549 0.353 0.005 RESID 113 (K): 4.238 0.031 ----- 0.460 0.216 0.377 RESID 114 (K): 4.573 -0.245 ----- 1.733 0.876 0.782 RESID 115 (A): 2.491 -0.110 ----- -1.035 -0.308 0.487 RESID 116 (Q): 0.281 0.276 ----- -2.905 ----- -0.325 RESID 117 (Q): 1.720 0.216 ----- -2.528 1.376 -0.243 RESID 118 (A): 4.465 0.020 ----- -0.564 0.527 0.556 RESID 119 (A): 2.026 0.286 ----- -1.851 0.282 0.001 RESID 120 (A): 6.227 -0.019 ----- 0.879 0.271 0.512 RESID 121 (D): -0.502 -0.170 ----- 0.421 0.228 0.324 RESID 122 (T): -1.217 -0.111 ----- 0.684 0.058 0.029 RESID 123 (G): -2.454 ----- ----- 0.759 ----- -0.162 RESID 124 (N): -3.599 0.040 ----- 1.179 -0.376 -0.356 RESID 125 (N): -1.095 0.018 ----- 0.767 -1.595 0.083 RESID 126 (S): 0.378 -0.202 ----- 0.200 0.360 -0.233 RESID 127 (Q): -4.107 -0.104 ----- 0.065 -0.464 -0.315 RESID 128 (V): -1.950 -0.468 ----- 0.855 -0.259 -0.249 RESID 129 (S): -3.348 -0.488 ----- 0.547 -0.621 -0.161 RESID 130 (Q): -1.517 -0.428 ----- 0.558 -1.664 -0.226 RESID 131 (N): -0.609 -0.336 ----- 1.094 ----- -0.406 DATA CS_STAT_INFO N RMS: 2.763 ppm Count: 126 Average Difference: -0.064 +/- 2.774 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 138 Average Difference: 0.023 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.192 ppm Count: 129 Average Difference: -0.227 +/- 1.175 ppm DATA CS_STAT_INFO CB RMS: 2.892 ppm Count: 118 Average Difference: -0.447 +/- 2.870 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 126 Average Difference: -0.168 +/- 0.508 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.842 123.842 121.769 2.073 RESID 3 (A): HA 4.328 4.328 4.516 -0.188 RESID 3 (A): CA 52.537 52.537 52.127 0.410 RESID 3 (A): CB 17.251 17.251 19.588 -2.337 RESID 3 (A): H 8.183 8.183 8.079 0.104 RESID 4 (R): N 120.165 120.165 119.966 0.199 RESID 4 (R): HA 4.256 4.256 4.126 0.130 RESID 4 (R): CA 55.965 55.965 55.949 0.016 RESID 4 (R): CB 30.961 30.961 28.992 1.969 RESID 4 (R): H 8.429 8.429 8.365 0.064 RESID 5 (A): N 125.165 125.165 123.103 2.062 RESID 5 (A): HA 4.282 4.282 4.373 -0.091 RESID 5 (A): CA 52.371 52.371 51.651 0.720 RESID 5 (A): CB 19.672 19.672 19.058 0.614 RESID 5 (A): H 8.370 8.370 8.146 0.224 RESID 6 (S): N 114.540 114.540 118.179 -3.639 RESID 6 (S): HA 4.479 4.479 4.450 0.029 RESID 6 (S): CA 57.804 57.804 58.163 -0.358 RESID 6 (S): CB 64.034 64.034 63.880 0.154 RESID 6 (S): H 8.134 8.134 8.218 -0.084 RESID 7 (V): N 121.415 121.415 125.908 -4.493 RESID 7 (V): HA 3.617 3.617 3.903 -0.286 RESID 7 (V): CA 65.711 65.711 64.325 1.386 RESID 7 (V): CB 31.936 31.936 32.026 -0.090 RESID 7 (V): H 8.119 8.119 8.637 -0.518 RESID 8 (L): N 115.478 115.478 117.081 -1.603 RESID 8 (L): HA 4.914 4.914 4.839 0.075 RESID 8 (L): CA 52.475 52.475 53.158 -0.683 RESID 8 (L): CB 44.314 44.314 44.250 0.064 RESID 8 (L): H 7.382 7.382 7.648 -0.266 RESID 9 (S): N 118.290 118.290 118.665 -0.375 RESID 9 (S): HA 4.606 4.606 4.600 0.006 RESID 9 (S): CA 57.197 57.197 57.668 -0.471 RESID 9 (S): CB 65.426 65.426 65.372 0.054 RESID 9 (S): H 9.166 9.166 9.049 0.117 RESID 10 (G): N 109.228 109.228 108.592 0.636 RESID 10 (G): CA 47.674 47.674 47.022 0.652 RESID 10 (G): H 8.959 8.959 8.659 0.300 RESID 11 (G): N 111.102 111.102 109.922 1.180 RESID 11 (G): CA 46.661 46.661 46.445 0.216 RESID 11 (G): H 8.782 8.782 7.813 0.969 RESID 12 (E): N 120.165 120.165 122.095 -1.930 RESID 12 (E): HA 3.950 3.950 4.023 -0.073 RESID 12 (E): CA 59.096 59.096 58.682 0.414 RESID 12 (E): CB 31.290 31.290 29.518 1.772 RESID 12 (E): H 7.751 7.751 7.545 0.206 RESID 13 (L): N 121.415 121.415 121.760 -0.345 RESID 13 (L): HA 4.108 4.108 4.033 0.075 RESID 13 (L): CA 58.062 58.062 58.335 -0.273 RESID 13 (L): CB 40.936 40.936 41.846 -0.910 RESID 13 (L): H 8.340 8.340 8.272 0.068 RESID 14 (D): N 116.415 116.415 118.939 -2.524 RESID 14 (D): HA 4.393 4.393 4.352 0.041 RESID 14 (D): CA 57.136 57.136 57.706 -0.570 RESID 14 (D): CB 41.086 41.086 40.687 0.399 RESID 14 (D): H 7.574 7.574 7.820 -0.246 RESID 15 (K): N 115.478 115.478 119.394 -3.916 RESID 15 (K): HA 4.046 4.046 4.104 -0.058 RESID 15 (K): CA 58.402 58.402 58.868 -0.466 RESID 15 (K): CB 32.359 32.359 32.141 0.218 RESID 15 (K): H 7.117 7.117 7.438 -0.321 RESID 16 (W): N 121.693 121.693 121.814 -0.121 RESID 16 (W): HA 4.025 4.025 4.157 -0.132 RESID 16 (W): CA 60.286 60.286 60.889 -0.603 RESID 16 (W): CB 31.113 31.113 29.378 1.734 RESID 16 (W): H 8.646 8.646 8.662 -0.016 RESID 17 (E): N 127.710 127.710 116.186 11.524 RESID 17 (E): HA 4.691 4.691 4.370 0.321 RESID 17 (E): CA 56.769 56.769 58.685 -1.916 RESID 17 (E): CB 29.745 29.745 29.467 0.278 RESID 17 (E): H 7.571 7.571 8.184 -0.613 RESID 18 (K): N 115.790 115.790 118.923 -3.133 RESID 18 (K): HA 4.497 4.497 4.171 0.326 RESID 18 (K): CA 55.569 55.569 57.445 -1.876 RESID 18 (K): CB 33.939 33.939 33.138 0.801 RESID 18 (K): H 7.456 7.456 7.323 0.133 RESID 19 (I): N 124.228 124.228 119.945 4.283 RESID 19 (I): HA 3.557 3.557 3.959 -0.402 RESID 19 (I): CA 63.120 63.120 63.759 -0.639 RESID 19 (I): CB 38.182 38.182 37.752 0.430 RESID 19 (I): H 7.633 7.633 8.086 -0.453 RESID 20 (R): N 125.790 125.790 124.068 1.722 RESID 20 (R): HA 4.428 4.428 4.438 -0.010 RESID 20 (R): CA 56.495 56.495 54.933 1.562 RESID 20 (R): CB 31.537 31.537 31.992 -0.455 RESID 20 (R): H 8.031 8.031 8.306 -0.275 RESID 21 (L): N 120.165 120.165 120.879 -0.714 RESID 21 (L): HA 3.431 3.431 3.871 -0.440 RESID 21 (L): CA 58.235 58.235 56.989 1.246 RESID 21 (L): CB 41.554 41.554 42.050 -0.496 RESID 21 (L): H 7.810 7.810 8.127 -0.317 RESID 22 (R): N 119.540 119.540 115.360 4.180 RESID 22 (R): HA 4.845 4.845 4.666 0.179 RESID 22 (R): CA 52.844 52.844 53.201 -0.357 RESID 22 (R): CB 31.617 31.617 32.435 -0.818 RESID 22 (R): H 8.974 8.974 7.514 1.460 RESID 23 (P): HA 4.360 4.360 4.354 0.006 RESID 23 (P): CA 63.436 63.436 64.916 -1.480 RESID 23 (P): CB 31.565 31.565 32.057 -0.492 RESID 24 (G): N 112.665 112.665 107.125 5.540 RESID 24 (G): CA 45.805 45.805 44.541 1.264 RESID 24 (G): H 9.138 9.138 8.092 1.046 RESID 25 (G): N 107.978 107.978 108.458 -0.480 RESID 25 (G): CA 44.572 44.572 44.554 0.018 RESID 25 (G): H 8.134 8.134 7.419 0.715 RESID 26 (K): N 117.665 117.665 119.273 -1.608 RESID 26 (K): HA 4.264 4.264 4.486 -0.222 RESID 26 (K): CA 56.853 56.853 56.328 0.525 RESID 26 (K): CB 34.056 34.056 32.612 1.444 RESID 26 (K): H 8.665 8.665 8.209 0.456 RESID 27 (K): N 117.925 117.925 119.475 -1.550 RESID 27 (K): HA 4.311 4.311 4.547 -0.236 RESID 27 (K): CA 57.211 57.211 55.529 1.681 RESID 27 (K): CB 33.878 33.878 34.877 -0.999 RESID 27 (K): H 7.817 7.817 7.647 0.170 RESID 28 (Q): N 122.978 122.978 120.496 2.482 RESID 28 (Q): HA 4.816 4.816 4.352 0.464 RESID 28 (Q): CA 54.473 54.473 55.017 -0.544 RESID 28 (Q): CB 34.054 34.054 30.190 3.864 RESID 28 (Q): H 8.458 8.458 8.352 0.106 RESID 29 (Y): N 119.540 119.540 119.424 0.116 RESID 29 (Y): HA 3.732 3.732 4.486 -0.754 RESID 29 (Y): CA 61.010 61.010 58.962 2.048 RESID 29 (Y): CB 37.216 37.216 39.463 -2.247 RESID 29 (Y): H 7.824 7.824 8.598 -0.774 RESID 30 (K): N 117.978 117.978 121.041 -3.063 RESID 30 (K): HA 5.216 5.216 4.920 0.296 RESID 30 (K): CA 54.065 54.065 55.079 -1.014 RESID 30 (K): CB 38.588 38.588 35.976 2.612 RESID 30 (K): H 10.610 10.610 9.196 1.414 RESID 31 (L): N 128.602 128.602 124.672 3.930 RESID 31 (L): HA 4.181 4.181 4.011 0.170 RESID 31 (L): CA 59.234 59.234 58.331 0.903 RESID 31 (L): CB 41.002 41.002 41.822 -0.820 RESID 31 (L): H 9.991 9.991 8.907 1.084 RESID 32 (K): N 115.165 115.165 118.720 -3.555 RESID 32 (K): HA 4.145 4.145 3.933 0.212 RESID 32 (K): CA 59.097 59.097 59.575 -0.478 RESID 32 (K): CB 31.559 31.559 31.873 -0.314 RESID 32 (K): H 8.399 8.399 8.559 -0.160 RESID 33 (H): N 119.540 119.540 117.027 2.513 RESID 33 (H): HA 4.604 4.604 4.671 -0.067 RESID 33 (H): CA 62.891 62.891 59.680 3.211 RESID 33 (H): CB 32.784 32.784 30.453 2.331 RESID 33 (H): H 8.193 8.193 7.956 0.237 RESID 34 (I): N 119.540 119.540 120.995 -1.455 RESID 34 (I): HA 3.794 3.794 3.901 -0.107 RESID 34 (I): CA 63.848 63.848 64.849 -1.000 RESID 34 (I): CB 36.979 36.979 37.598 -0.619 RESID 34 (I): H 7.898 7.898 7.504 0.394 RESID 35 (V): N 122.040 122.040 118.890 3.150 RESID 35 (V): HA 3.612 3.612 3.767 -0.155 RESID 35 (V): CA 66.746 66.746 66.791 -0.045 RESID 35 (V): CB 32.142 32.142 31.311 0.831 RESID 35 (V): H 7.706 7.706 8.515 -0.809 RESID 36 (W): N 119.986 119.986 122.283 -2.297 RESID 36 (W): HA 4.233 4.233 4.229 0.004 RESID 36 (W): CA 62.110 62.110 62.007 0.103 RESID 36 (W): CB 28.412 28.412 29.330 -0.918 RESID 36 (W): H 8.452 8.452 7.721 0.731 RESID 37 (A): N 120.478 120.478 120.705 -0.227 RESID 37 (A): HA 3.392 3.392 3.502 -0.110 RESID 37 (A): CA 55.137 55.137 55.254 -0.117 RESID 37 (A): CB 17.430 17.430 18.167 -0.737 RESID 37 (A): H 8.311 8.311 8.275 0.036 RESID 38 (S): N 111.415 111.415 113.763 -2.348 RESID 38 (S): HA 3.906 3.906 3.995 -0.089 RESID 38 (S): CA 62.801 62.801 62.029 0.772 RESID 38 (S): CB 62.829 62.829 63.066 -0.238 RESID 38 (S): H 8.259 8.259 7.749 0.510 RESID 39 (R): N 119.852 119.852 121.256 -1.404 RESID 39 (R): HA 4.146 4.146 4.049 0.097 RESID 39 (R): CA 58.410 58.410 58.627 -0.217 RESID 39 (R): CB 30.008 30.008 29.838 0.170 RESID 39 (R): H 7.559 7.559 7.531 0.028 RESID 40 (E): N 121.102 121.102 119.876 1.226 RESID 40 (E): HA 3.787 3.787 3.722 0.065 RESID 40 (E): CA 58.281 58.281 58.734 -0.453 RESID 40 (E): CB 29.674 29.674 28.697 0.977 RESID 40 (E): H 8.222 8.222 7.348 0.874 RESID 41 (L): N 117.040 117.040 120.144 -3.104 RESID 41 (L): HA 3.960 3.960 4.046 -0.086 RESID 41 (L): CA 58.297 58.297 58.004 0.293 RESID 41 (L): CB 40.180 40.180 41.962 -1.782 RESID 41 (L): H 8.016 8.016 8.183 -0.167 RESID 42 (E): N 117.352 117.352 119.107 -1.755 RESID 42 (E): HA 4.127 4.127 3.978 0.149 RESID 42 (E): CA 59.571 59.571 59.270 0.301 RESID 42 (E): CB 29.665 29.665 29.335 0.330 RESID 42 (E): H 7.559 7.559 7.792 -0.233 RESID 43 (R): N 119.540 119.540 119.392 0.148 RESID 43 (R): HA 4.027 4.027 3.969 0.058 RESID 43 (R): CA 58.601 58.601 58.506 0.095 RESID 43 (R): CB 29.665 29.665 30.003 -0.338 RESID 43 (R): H 7.647 7.647 7.300 0.347 RESID 44 (F): N 117.665 117.665 118.268 -0.603 RESID 44 (F): HA 4.616 4.616 4.671 -0.055 RESID 44 (F): CA 57.425 57.425 56.623 0.802 RESID 44 (F): CB 39.154 39.154 38.304 0.850 RESID 44 (F): H 7.529 7.529 7.608 -0.079 RESID 45 (A): N 118.915 118.915 119.807 -0.892 RESID 45 (A): HA 4.015 4.015 3.963 0.052 RESID 45 (A): CA 53.414 53.414 53.168 0.246 RESID 45 (A): CB 16.281 16.281 17.082 -0.801 RESID 45 (A): H 7.928 7.928 7.701 0.227 RESID 46 (V): N 119.540 119.540 119.034 0.506 RESID 46 (V): HA 4.095 4.095 4.181 -0.086 RESID 46 (V): CA 60.789 60.789 60.212 0.577 RESID 46 (V): CB 33.420 33.420 32.497 0.923 RESID 46 (V): H 7.765 7.765 7.648 0.117 RESID 47 (N): N 125.790 125.790 127.096 -1.306 RESID 47 (N): HA 4.646 4.646 4.717 -0.071 RESID 47 (N): CA 50.997 50.997 53.084 -2.087 RESID 47 (N): CB 39.086 39.086 39.190 -0.104 RESID 47 (N): H 8.399 8.399 8.792 -0.393 RESID 48 (P): HA 4.222 4.222 4.424 -0.202 RESID 48 (P): CA 64.314 64.314 64.785 -0.471 RESID 48 (P): CB 31.740 31.740 31.842 -0.102 RESID 49 (G): N 108.290 108.290 107.898 0.392 RESID 49 (G): CA 46.530 46.530 46.470 0.060 RESID 49 (G): H 8.620 8.620 8.661 -0.041 RESID 50 (L): N 121.728 121.728 121.406 0.322 RESID 50 (L): HA 4.137 4.137 3.970 0.167 RESID 50 (L): CA 57.299 57.299 56.663 0.635 RESID 50 (L): CB 41.563 41.563 41.763 -0.200 RESID 50 (L): H 7.765 7.765 7.484 0.281 RESID 51 (L): N 112.040 112.040 117.195 -5.155 RESID 51 (L): HA 4.226 4.226 4.152 0.074 RESID 51 (L): CA 56.507 56.507 56.843 -0.336 RESID 51 (L): CB 42.490 42.490 42.062 0.429 RESID 51 (L): H 7.412 7.412 7.625 -0.213 RESID 52 (E): N 114.540 114.540 116.955 -2.415 RESID 52 (E): HA 4.055 4.055 4.379 -0.324 RESID 52 (E): CA 58.384 58.384 56.965 1.419 RESID 52 (E): CB 31.058 31.058 30.231 0.827 RESID 52 (E): H 7.500 7.500 7.836 -0.336 RESID 53 (T): N 122.978 122.978 110.207 12.771 RESID 53 (T): HA 4.402 4.402 4.349 0.053 RESID 53 (T): CA 58.306 58.306 60.336 -2.030 RESID 53 (T): CB 73.222 73.222 71.682 1.540 RESID 53 (T): H 7.235 7.235 7.331 -0.096 RESID 54 (S): N 119.228 119.228 120.231 -1.003 RESID 54 (S): HA 4.043 4.043 4.211 -0.168 RESID 54 (S): CA 62.657 62.657 62.020 0.637 RESID 54 (S): CB 62.562 62.562 63.055 -0.493 RESID 54 (S): H 9.313 9.313 8.857 0.456 RESID 55 (E): N 121.233 121.233 119.678 1.555 RESID 55 (E): HA 4.069 4.069 4.284 -0.215 RESID 55 (E): CA 59.675 59.675 59.029 0.646 RESID 55 (E): CB 28.999 28.999 29.565 -0.566 RESID 55 (E): H 8.975 8.975 8.560 0.415 RESID 56 (G): N 110.790 110.790 107.984 2.806 RESID 56 (G): CA 47.866 47.866 47.128 0.738 RESID 56 (G): H 8.517 8.517 8.277 0.240 RESID 57 (C): N 118.602 118.602 119.512 -0.910 RESID 57 (C): HA 4.024 4.024 4.048 -0.024 RESID 57 (C): CA 64.602 64.602 63.486 1.116 RESID 57 (C): CB 47.795 47.795 27.747 20.048 RESID 57 (C): H 8.134 8.134 8.062 0.072 RESID 58 (R): N 119.540 119.540 119.819 -0.279 RESID 58 (R): HA 3.550 3.550 3.676 -0.126 RESID 58 (R): CA 59.707 59.707 59.542 0.165 RESID 58 (R): CB 29.449 29.449 29.811 -0.362 RESID 58 (R): H 8.488 8.488 8.016 0.472 RESID 59 (Q): N 119.852 119.852 117.969 1.883 RESID 59 (Q): HA 4.052 4.052 4.084 -0.032 RESID 59 (Q): CA 59.400 59.400 58.935 0.465 RESID 59 (Q): CB 28.234 28.234 28.607 -0.373 RESID 59 (Q): H 8.016 8.016 7.731 0.285 RESID 60 (I): N 120.790 120.790 119.893 0.897 RESID 60 (I): HA 3.612 3.612 3.793 -0.181 RESID 60 (I): CA 65.651 65.651 64.727 0.924 RESID 60 (I): CB 37.850 37.850 38.232 -0.382 RESID 60 (I): H 8.163 8.163 7.531 0.632 RESID 61 (L): N 118.915 118.915 120.178 -1.263 RESID 61 (L): HA 3.895 3.895 4.081 -0.186 RESID 61 (L): CA 58.654 58.654 57.907 0.747 RESID 61 (L): CB 40.776 40.776 41.471 -0.695 RESID 61 (L): H 8.370 8.370 8.596 -0.226 RESID 62 (G): N 104.332 104.332 106.652 -2.320 RESID 62 (G): CA 47.184 47.184 46.880 0.304 RESID 62 (G): H 7.883 7.883 8.335 -0.452 RESID 63 (Q): N 119.852 119.852 118.848 1.004 RESID 63 (Q): HA 4.148 4.148 4.251 -0.103 RESID 63 (Q): CA 57.873 57.873 57.550 0.324 RESID 63 (Q): CB 29.115 29.115 28.988 0.127 RESID 63 (Q): H 7.795 7.795 7.527 0.268 RESID 64 (L): N 117.040 117.040 119.926 -2.886 RESID 64 (L): HA 4.258 4.258 4.081 0.177 RESID 64 (L): CA 56.183 56.183 56.805 -0.622 RESID 64 (L): CB 44.198 44.198 41.901 2.297 RESID 64 (L): H 8.252 8.252 7.519 0.733 RESID 65 (Q): N 118.915 118.915 119.704 -0.789 RESID 65 (Q): HA 3.779 3.779 3.871 -0.092 RESID 65 (Q): CA 61.547 61.547 60.964 0.583 RESID 65 (Q): CB 25.864 25.864 26.583 -0.719 RESID 65 (Q): H 8.104 8.104 8.330 -0.226 RESID 66 (P): HA 4.383 4.383 4.325 0.058 RESID 66 (P): CA 65.917 65.917 64.822 1.095 RESID 66 (P): CB 31.099 31.099 31.204 -0.105 RESID 67 (S): N 111.415 111.415 113.561 -2.146 RESID 67 (S): HA 4.493 4.493 4.328 0.165 RESID 67 (S): CA 59.696 59.696 60.095 -0.399 RESID 67 (S): CB 64.031 64.031 63.280 0.751 RESID 67 (S): H 7.824 7.824 7.425 0.399 RESID 68 (L): N 121.102 121.102 122.027 -0.925 RESID 68 (L): HA 3.816 3.816 3.848 -0.032 RESID 68 (L): CA 57.948 57.948 57.739 0.209 RESID 68 (L): CB 41.769 41.769 41.388 0.382 RESID 68 (L): H 7.647 7.647 7.984 -0.337 RESID 69 (Q): N 116.415 116.415 118.291 -1.876 RESID 69 (Q): HA 4.069 4.069 4.030 0.039 RESID 69 (Q): CA 58.470 58.470 58.129 0.341 RESID 69 (Q): CB 28.428 28.428 28.944 -0.516 RESID 69 (Q): H 8.060 8.060 8.334 -0.274 RESID 70 (T): N 106.728 106.728 107.773 -1.045 RESID 70 (T): HA 4.481 4.481 4.470 0.011 RESID 70 (T): CA 61.291 61.291 60.594 0.697 RESID 70 (T): CB 69.415 69.415 69.345 0.070 RESID 70 (T): H 7.515 7.515 7.575 -0.060 RESID 71 (G): N 109.540 109.540 109.924 -0.384 RESID 71 (G): CA 45.553 45.553 44.505 1.048 RESID 71 (G): H 7.692 7.692 7.388 0.304 RESID 72 (S): N 114.540 114.540 119.034 -4.494 RESID 72 (S): HA 4.625 4.625 4.457 0.168 RESID 72 (S): CA 57.319 57.319 57.254 0.065 RESID 72 (S): CB 64.599 64.599 64.340 0.259 RESID 72 (S): H 8.045 8.045 8.134 -0.089 RESID 73 (E): N 124.228 124.228 121.468 2.760 RESID 73 (E): HA 4.087 4.087 3.989 0.098 RESID 73 (E): CA 59.380 59.380 59.913 -0.533 RESID 73 (E): CB 29.302 29.302 29.516 -0.214 RESID 73 (E): H 9.092 9.092 8.989 0.103 RESID 74 (E): N 120.165 120.165 117.761 2.404 RESID 74 (E): HA 4.258 4.258 4.372 -0.114 RESID 74 (E): CA 60.306 60.306 59.162 1.144 RESID 74 (E): CB 29.462 29.462 29.567 -0.104 RESID 74 (E): H 8.665 8.665 8.694 -0.029 RESID 75 (L): N 121.415 121.415 120.669 0.746 RESID 75 (L): HA 4.183 4.183 4.212 -0.029 RESID 75 (L): CA 57.932 57.932 57.529 0.403 RESID 75 (L): CB 41.178 41.178 42.150 -0.972 RESID 75 (L): H 7.765 7.765 7.833 -0.068 RESID 76 (R): N 119.228 119.228 120.182 -0.954 RESID 76 (R): HA 3.933 3.933 3.990 -0.057 RESID 76 (R): CA 59.682 59.682 60.309 -0.627 RESID 76 (R): CB 29.197 29.197 30.108 -0.911 RESID 76 (R): H 7.868 7.868 8.100 -0.232 RESID 77 (S): N 114.228 114.228 115.119 -0.891 RESID 77 (S): HA 4.263 4.263 4.248 0.015 RESID 77 (S): CA 62.668 62.668 62.293 0.375 RESID 77 (S): CB 62.849 62.849 62.847 0.002 RESID 77 (S): H 8.576 8.576 7.795 0.781 RESID 78 (L): N 125.790 125.790 123.690 2.100 RESID 78 (L): HA 4.421 4.421 4.313 0.108 RESID 78 (L): CA 58.962 58.962 58.293 0.669 RESID 78 (L): CB 41.918 41.918 41.889 0.029 RESID 78 (L): H 8.458 8.458 7.681 0.777 RESID 79 (Y): N 119.852 119.852 119.148 0.704 RESID 79 (Y): HA 3.661 3.661 4.090 -0.429 RESID 79 (Y): CA 62.802 62.802 61.530 1.272 RESID 79 (Y): CB 39.194 39.194 38.489 0.705 RESID 79 (Y): H 8.694 8.694 8.441 0.253 RESID 80 (N): N 117.040 117.040 117.813 -0.773 RESID 80 (N): HA 4.284 4.284 4.543 -0.259 RESID 80 (N): CA 55.787 55.787 56.020 -0.233 RESID 80 (N): CB 37.839 37.839 38.330 -0.491 RESID 80 (N): H 8.871 8.871 8.271 0.600 RESID 81 (T): N 115.790 115.790 118.833 -3.043 RESID 81 (T): HA 3.945 3.945 4.252 -0.307 RESID 81 (T): CA 67.855 67.855 67.026 0.829 RESID 81 (T): CB 69.140 69.140 69.035 0.105 RESID 81 (T): H 8.119 8.119 8.411 -0.292 RESID 82 (I): N 121.102 121.102 120.689 0.413 RESID 82 (I): HA 3.668 3.668 3.751 -0.083 RESID 82 (I): CA 64.520 64.520 65.546 -1.026 RESID 82 (I): CB 36.486 36.486 37.270 -0.784 RESID 82 (I): H 8.090 8.090 8.665 -0.575 RESID 83 (A): N 125.165 125.165 122.991 2.174 RESID 83 (A): HA 3.891 3.891 3.884 0.007 RESID 83 (A): CA 55.855 55.855 55.254 0.601 RESID 83 (A): CB 17.841 17.841 17.869 -0.028 RESID 83 (A): H 8.782 8.782 7.333 1.449 RESID 84 (V): N 117.665 117.665 119.006 -1.341 RESID 84 (V): HA 3.328 3.328 3.601 -0.273 RESID 84 (V): CA 67.465 67.465 66.983 0.482 RESID 84 (V): CB 30.695 30.695 31.120 -0.425 RESID 84 (V): H 7.795 7.795 7.606 0.189 RESID 85 (L): N 122.040 122.040 120.419 1.621 RESID 85 (L): HA 3.815 3.815 3.968 -0.153 RESID 85 (L): CA 58.310 58.310 58.537 -0.227 RESID 85 (L): CB 42.148 42.148 41.945 0.203 RESID 85 (L): H 8.163 8.163 7.717 0.446 RESID 86 (Y): N 118.915 118.915 120.292 -1.377 RESID 86 (Y): HA 3.912 3.912 4.070 -0.158 RESID 86 (Y): CA 62.818 62.818 61.703 1.115 RESID 86 (Y): CB 38.287 38.287 38.172 0.115 RESID 86 (Y): H 9.062 9.062 8.521 0.541 RESID 87 (C): N 116.102 116.102 115.650 0.452 RESID 87 (C): HA 3.794 3.794 3.843 -0.049 RESID 87 (C): CA 65.966 65.966 63.823 2.143 RESID 87 (C): CB 46.557 46.557 27.318 19.239 RESID 87 (C): H 7.515 7.515 8.574 -1.059 RESID 88 (V): N 119.978 119.978 119.972 0.006 RESID 88 (V): HA 3.878 3.878 3.752 0.126 RESID 88 (V): CA 66.421 66.421 65.102 1.319 RESID 88 (V): CB 31.587 31.587 31.278 0.309 RESID 88 (V): H 8.429 8.429 7.460 0.969 RESID 89 (H): N 118.915 118.915 116.159 2.756 RESID 89 (H): HA 4.875 4.875 4.576 0.299 RESID 89 (H): CA 57.120 57.120 57.566 -0.446 RESID 89 (H): CB 29.083 29.083 29.550 -0.467 RESID 89 (H): H 8.797 8.797 7.529 1.268 RESID 90 (Q): N 116.728 116.728 117.323 -0.595 RESID 90 (Q): HA 4.385 4.385 4.079 0.306 RESID 90 (Q): CA 55.289 55.289 57.823 -2.534 RESID 90 (Q): CB 30.952 30.952 29.995 0.957 RESID 90 (Q): H 7.986 7.986 8.007 -0.021 RESID 91 (R): N 115.165 115.165 114.402 0.763 RESID 91 (R): HA 4.013 4.013 4.316 -0.303 RESID 91 (R): CA 57.183 57.183 56.161 1.022 RESID 91 (R): CB 26.049 26.049 31.078 -5.029 RESID 91 (R): H 7.883 7.883 7.713 0.170 RESID 92 (I): N 120.087 120.087 122.558 -2.471 RESID 92 (I): HA 3.985 3.985 4.130 -0.145 RESID 92 (I): CA 60.656 60.656 62.394 -1.738 RESID 92 (I): CB 38.930 38.930 38.325 0.605 RESID 92 (I): H 8.335 8.335 7.773 0.562 RESID 93 (D): N 129.228 129.228 127.743 1.485 RESID 93 (D): HA 4.485 4.485 4.730 -0.245 RESID 93 (D): CA 55.043 55.043 52.580 2.463 RESID 93 (D): CB 40.396 40.396 40.280 0.116 RESID 93 (D): H 8.620 8.620 8.518 0.102 RESID 94 (V): N 115.790 115.790 115.398 0.392 RESID 94 (V): HA 4.633 4.633 3.877 0.756 RESID 94 (V): CA 59.120 59.120 62.942 -3.822 RESID 94 (V): CB 35.512 35.512 32.420 3.092 RESID 94 (V): H 7.751 7.751 7.323 0.428 RESID 95 (K): N 118.915 118.915 119.601 -0.686 RESID 95 (K): HA 4.393 4.393 4.403 -0.010 RESID 95 (K): CA 56.671 56.671 56.981 -0.310 RESID 95 (K): CB 34.008 34.008 34.172 -0.165 RESID 95 (K): H 9.239 9.239 8.434 0.805 RESID 96 (D): N 112.040 112.040 114.193 -2.153 RESID 96 (D): HA 5.562 5.562 5.437 0.125 RESID 96 (D): CA 52.829 52.829 52.630 0.199 RESID 96 (D): CB 44.604 44.604 43.288 1.317 RESID 96 (D): H 7.412 7.412 7.529 -0.117 RESID 97 (T): N 109.540 109.540 113.527 -3.987 RESID 97 (T): HA 3.661 3.661 4.073 -0.412 RESID 97 (T): CA 65.947 65.947 66.602 -0.655 RESID 97 (T): CB 70.285 70.285 68.951 1.334 RESID 97 (T): H 7.250 7.250 8.221 -0.971 RESID 98 (K): N 121.102 121.102 121.861 -0.759 RESID 98 (K): HA 3.945 3.945 3.991 -0.046 RESID 98 (K): CA 59.628 59.628 59.678 -0.050 RESID 98 (K): CB 31.927 31.927 31.896 0.031 RESID 98 (K): H 7.868 7.868 8.147 -0.279 RESID 99 (E): N 119.228 119.228 118.396 0.832 RESID 99 (E): HA 4.077 4.077 4.068 0.009 RESID 99 (E): CA 59.795 59.795 59.596 0.198 RESID 99 (E): CB 30.246 30.246 29.516 0.730 RESID 99 (E): H 8.384 8.384 8.833 -0.449 RESID 100 (A): N 118.915 118.915 120.932 -2.017 RESID 100 (A): HA 4.386 4.386 4.140 0.246 RESID 100 (A): CA 55.396 55.396 54.860 0.536 RESID 100 (A): CB 19.759 19.759 18.564 1.196 RESID 100 (A): H 7.382 7.382 7.486 -0.104 RESID 101 (L): N 117.978 117.978 119.300 -1.322 RESID 101 (L): HA 4.020 4.020 3.950 0.070 RESID 101 (L): CA 57.975 57.975 57.963 0.012 RESID 101 (L): CB 41.493 41.493 41.856 -0.363 RESID 101 (L): H 8.119 8.119 7.418 0.701 RESID 102 (D): N 120.478 120.478 119.181 1.297 RESID 102 (D): HA 4.367 4.367 4.364 0.003 RESID 102 (D): CA 57.352 57.352 57.392 -0.040 RESID 102 (D): CB 39.722 39.722 40.164 -0.442 RESID 102 (D): H 8.679 8.679 8.104 0.575 RESID 103 (K): N 120.165 120.165 119.722 0.443 RESID 103 (K): HA 4.164 4.164 4.143 0.021 RESID 103 (K): CA 58.364 58.364 59.102 -0.739 RESID 103 (K): CB 31.532 31.532 32.587 -1.054 RESID 103 (K): H 8.207 8.207 7.587 0.620 RESID 104 (I): N 119.852 119.852 119.866 -0.014 RESID 104 (I): HA 3.810 3.810 3.686 0.124 RESID 104 (I): CA 64.608 64.608 65.711 -1.103 RESID 104 (I): CB 37.434 37.434 37.808 -0.374 RESID 104 (I): H 8.163 8.163 7.641 0.522 RESID 105 (E): N 121.415 121.415 119.558 1.857 RESID 105 (E): HA 4.035 4.035 3.955 0.080 RESID 105 (E): CA 59.634 59.634 59.814 -0.180 RESID 105 (E): CB 32.756 32.756 29.418 3.338 RESID 105 (E): H 8.001 8.001 8.608 -0.607 RESID 106 (E): N 119.228 119.228 118.807 0.421 RESID 106 (E): HA 4.090 4.090 4.144 -0.054 RESID 106 (E): CA 59.267 59.267 59.048 0.219 RESID 106 (E): CB 29.597 29.597 29.726 -0.129 RESID 106 (E): H 8.031 8.031 7.784 0.247 RESID 107 (E): N 118.915 118.915 120.492 -1.577 RESID 107 (E): HA 4.073 4.073 3.996 0.077 RESID 107 (E): CA 59.341 59.341 59.572 -0.231 RESID 107 (E): CB 29.870 29.870 29.600 0.270 RESID 107 (E): H 8.016 8.016 7.927 0.089 RESID 108 (Q): N 118.290 118.290 117.020 1.270 RESID 108 (Q): HA 4.147 4.147 4.065 0.082 RESID 108 (Q): CA 58.407 58.407 58.812 -0.405 RESID 108 (Q): CB 28.845 28.845 28.598 0.247 RESID 108 (Q): H 8.252 8.252 8.184 0.068 RESID 109 (N): N 118.290 118.290 118.662 -0.372 RESID 109 (N): HA 4.617 4.617 4.382 0.235 RESID 109 (N): CA 54.882 54.882 56.642 -1.760 RESID 109 (N): CB 38.525 38.525 38.384 0.141 RESID 109 (N): H 8.252 8.252 7.743 0.509 RESID 110 (K): N 120.478 120.478 120.100 0.378 RESID 110 (K): HA 4.230 4.230 4.070 0.160 RESID 110 (K): CA 58.311 58.311 59.157 -0.846 RESID 110 (K): CB 32.691 32.691 32.423 0.268 RESID 110 (K): H 8.031 8.031 7.818 0.213 RESID 111 (S): N 114.540 114.540 112.058 2.482 RESID 111 (S): HA 4.368 4.368 4.254 0.114 RESID 111 (S): CA 59.764 59.764 61.147 -1.383 RESID 111 (S): CB 63.442 63.442 62.871 0.571 RESID 111 (S): H 8.031 8.031 7.839 0.192 RESID 112 (K): N 122.040 122.040 119.955 2.085 RESID 112 (K): HA 4.245 4.245 4.205 0.040 RESID 112 (K): CA 57.329 57.329 58.226 -0.897 RESID 112 (K): CB 32.775 32.775 32.609 0.166 RESID 112 (K): H 7.957 7.957 7.488 0.469 RESID 113 (K): N 120.790 120.790 118.384 2.406 RESID 113 (K): HA 4.150 4.150 4.353 -0.203 RESID 113 (K): CA 59.134 59.134 55.801 3.333 RESID 113 (K): CB 32.766 32.766 32.080 0.686 RESID 113 (K): H 8.016 8.016 7.631 0.385 RESID 114 (K): N 121.728 121.728 118.770 2.958 RESID 114 (K): HA 4.263 4.263 4.381 -0.118 RESID 114 (K): CA 57.185 57.185 56.962 0.223 RESID 114 (K): CB 32.857 32.857 32.461 0.396 RESID 114 (K): H 8.119 8.119 7.576 0.543 RESID 115 (A): N 124.228 124.228 121.763 2.465 RESID 115 (A): HA 4.268 4.268 4.527 -0.259 RESID 115 (A): CA 53.035 53.035 53.505 -0.470 RESID 115 (A): CB 19.038 19.038 20.100 -1.062 RESID 115 (A): H 8.178 8.178 8.349 -0.171 RESID 116 (Q): N 119.228 119.228 117.160 2.068 RESID 116 (Q): HA 4.248 4.248 4.576 -0.328 RESID 116 (Q): CA 56.549 56.549 55.385 1.164 RESID 116 (Q): H 8.237 8.237 8.085 0.152 RESID 117 (Q): N 120.478 120.478 118.929 1.549 RESID 117 (Q): HA 4.269 4.269 4.427 -0.158 RESID 117 (Q): CA 56.324 56.324 56.304 0.020 RESID 117 (Q): CB 29.606 29.606 29.142 0.464 RESID 117 (Q): H 8.266 8.266 8.279 -0.013 RESID 118 (A): N 124.852 124.852 123.234 1.618 RESID 118 (A): HA 4.276 4.276 4.578 -0.302 RESID 118 (A): CA 52.837 52.837 52.168 0.669 RESID 118 (A): CB 19.062 19.062 18.265 0.797 RESID 118 (A): H 8.266 8.266 8.216 0.050 RESID 119 (A): N 122.978 122.978 120.357 2.621 RESID 119 (A): HA 4.294 4.294 4.598 -0.304 RESID 119 (A): CA 52.637 52.637 52.157 0.480 RESID 119 (A): CB 19.201 19.201 19.391 -0.190 RESID 119 (A): H 8.163 8.163 7.695 0.468 RESID 120 (A): N 122.665 122.665 120.954 1.711 RESID 120 (A): HA 4.277 4.277 4.352 -0.075 RESID 120 (A): CA 52.736 52.736 52.810 -0.074 RESID 120 (A): CB 19.167 19.167 19.814 -0.647 RESID 120 (A): H 8.163 8.163 8.030 0.133 RESID 121 (D): N 119.228 119.228 119.066 0.162 RESID 121 (D): HA 4.682 4.682 4.667 0.015 RESID 121 (D): CA 54.264 54.264 54.415 -0.151 RESID 121 (D): CB 41.128 41.128 41.791 -0.663 RESID 121 (D): H 8.252 8.252 8.741 -0.489 RESID 122 (T): N 113.602 113.602 112.246 1.356 RESID 122 (T): HA 4.358 4.358 4.114 0.244 RESID 122 (T): CA 61.971 61.971 63.216 -1.245 RESID 122 (T): CB 69.586 69.586 68.488 1.098 RESID 122 (T): H 8.075 8.075 8.053 0.022 RESID 123 (G): N 110.478 110.478 110.165 0.313 RESID 123 (G): CA 45.603 45.603 45.033 0.570 RESID 123 (G): H 8.414 8.414 8.656 -0.242 RESID 124 (N): N 118.602 118.602 119.098 -0.496 RESID 124 (N): HA 4.608 4.608 4.632 -0.024 RESID 124 (N): CA 54.733 54.733 53.247 1.486 RESID 124 (N): CB 38.538 38.538 39.498 -0.960 RESID 124 (N): H 8.266 8.266 8.194 0.072 RESID 125 (N): N 119.228 119.228 117.893 1.335 RESID 125 (N): HA 4.724 4.724 4.560 0.164 RESID 125 (N): CA 53.453 53.453 54.384 -0.931 RESID 125 (N): CB 38.813 38.813 38.716 0.097 RESID 125 (N): H 8.443 8.443 8.527 -0.084 RESID 126 (S): N 115.790 115.790 116.771 -0.981 RESID 126 (S): HA 4.388 4.388 4.306 0.082 RESID 126 (S): CA 58.851 58.851 58.292 0.559 RESID 126 (S): CB 63.926 63.926 63.464 0.462 RESID 126 (S): H 8.266 8.266 7.889 0.377 RESID 127 (Q): N 121.728 121.728 125.701 -3.973 RESID 127 (Q): HA 4.323 4.323 4.235 0.088 RESID 127 (Q): CA 56.223 56.223 56.128 0.095 RESID 127 (Q): CB 29.168 29.168 28.998 0.170 RESID 127 (Q): H 8.355 8.355 8.456 -0.101 RESID 128 (V): N 119.852 119.852 124.516 -4.664 RESID 128 (V): HA 4.109 4.109 4.321 -0.212 RESID 128 (V): CA 62.665 62.665 61.727 0.938 RESID 128 (V): CB 32.769 32.769 33.635 -0.866 RESID 128 (V): H 7.986 7.986 8.343 -0.357 RESID 129 (S): N 117.978 117.978 121.443 -3.465 RESID 129 (S): HA 4.136 4.136 4.732 -0.596 RESID 129 (S): CA 58.404 58.404 57.471 0.933 RESID 129 (S): CB 63.755 63.755 63.735 0.020 RESID 129 (S): H 8.252 8.252 8.553 -0.301 RESID 130 (Q): N 121.728 121.728 124.723 -2.995 RESID 130 (Q): HA 4.355 4.355 4.259 0.096 RESID 130 (Q): CA 56.150 56.150 56.735 -0.585 RESID 130 (Q): CB 29.373 29.373 29.450 -0.077 RESID 130 (Q): H 8.355 8.355 8.596 -0.241 RESID 131 (N): N 118.290 118.290 117.840 0.450 RESID 131 (N): HA 4.632 4.632 4.882 -0.250 RESID 131 (N): CA 53.568 53.568 53.057 0.511 RESID 131 (N): H 8.252 8.252 8.695 -0.443 N HA C CA CB H RESID 4 (R): 0.199 0.130 ----- 0.016 1.969 0.064 RESID 5 (A): 2.062 -0.091 ----- 0.720 0.614 0.224 RESID 6 (S): -3.639 0.029 ----- -0.358 0.154 -0.084 RESID 7 (V): -4.493 -0.286 ----- 1.386 -0.090 -0.518 RESID 8 (L): -1.603 0.075 ----- -0.683 0.064 -0.266 RESID 9 (S): -0.375 0.006 ----- -0.471 0.054 0.117 RESID 10 (G): 0.636 ----- ----- 0.652 ----- 0.300 RESID 11 (G): 1.180 ----- ----- 0.216 ----- 0.969 RESID 12 (E): -1.930 -0.073 ----- 0.414 1.772 0.206 RESID 13 (L): -0.345 0.075 ----- -0.273 -0.910 0.068 RESID 14 (D): -2.524 0.041 ----- -0.570 0.399 -0.246 RESID 15 (K): -3.916 -0.058 ----- -0.466 0.218 -0.321 RESID 16 (W): -0.121 -0.132 ----- -0.603 1.734 -0.016 RESID 17 (E): 11.524 0.321 ----- -1.916 0.278 -0.613 RESID 18 (K): -3.133 0.326 ----- -1.876 0.801 0.133 RESID 19 (I): 4.283 -0.402 ----- -0.639 0.430 -0.453 RESID 20 (R): 1.722 -0.010 ----- 1.562 -0.455 -0.275 RESID 21 (L): -0.714 -0.440 ----- 1.246 -0.496 -0.317 RESID 22 (R): 4.180 0.179 ----- -0.357 -0.818 1.460 RESID 23 (P): ----- 0.006 ----- -1.480 -0.492 ----- RESID 24 (G): 5.540 ----- ----- 1.264 ----- 1.046 RESID 25 (G): -0.480 ----- ----- 0.018 ----- 0.715 RESID 26 (K): -1.608 -0.222 ----- 0.525 1.444 0.456 RESID 27 (K): -1.550 -0.236 ----- 1.681 -0.999 0.170 RESID 28 (Q): 2.482 0.464 ----- -0.544 3.864 0.106 RESID 29 (Y): 0.116 -0.754 ----- 2.048 -2.247 -0.774 RESID 30 (K): -3.063 0.296 ----- -1.014 2.612 1.414 RESID 31 (L): 3.930 0.170 ----- 0.903 -0.820 1.084 RESID 32 (K): -3.555 0.212 ----- -0.478 -0.314 -0.160 RESID 33 (H): 2.513 -0.067 ----- 3.211 2.331 0.237 RESID 34 (I): -1.455 -0.107 ----- -1.000 -0.619 0.394 RESID 35 (V): 3.150 -0.155 ----- -0.045 0.831 -0.809 RESID 36 (W): -2.297 0.004 ----- 0.103 -0.918 0.731 RESID 37 (A): -0.227 -0.110 ----- -0.117 -0.737 0.036 RESID 38 (S): -2.348 -0.089 ----- 0.772 -0.238 0.510 RESID 39 (R): -1.404 0.097 ----- -0.217 0.170 0.028 RESID 40 (E): 1.226 0.065 ----- -0.453 0.977 0.874 RESID 41 (L): -3.104 -0.086 ----- 0.293 -1.782 -0.167 RESID 42 (E): -1.755 0.149 ----- 0.301 0.330 -0.233 RESID 43 (R): 0.148 0.058 ----- 0.095 -0.338 0.347 RESID 44 (F): -0.603 -0.055 ----- 0.802 0.850 -0.079 RESID 45 (A): -0.892 0.052 ----- 0.246 -0.801 0.227 RESID 46 (V): 0.506 -0.086 ----- 0.577 0.923 0.117 RESID 47 (N): -1.306 -0.071 ----- -2.087 -0.104 -0.393 RESID 48 (P): ----- -0.202 ----- -0.471 -0.102 ----- RESID 49 (G): 0.392 ----- ----- 0.060 ----- -0.041 RESID 50 (L): 0.322 0.167 ----- 0.635 -0.200 0.281 RESID 51 (L): -5.155 0.074 ----- -0.336 0.429 -0.213 RESID 52 (E): -2.415 -0.324 ----- 1.419 0.827 -0.336 RESID 53 (T): 12.771 0.053 ----- -2.030 1.540 -0.096 RESID 54 (S): -1.003 -0.168 ----- 0.637 -0.493 0.456 RESID 55 (E): 1.555 -0.215 ----- 0.646 -0.566 0.415 RESID 56 (G): 2.806 ----- ----- 0.738 ----- 0.240 RESID 57 (C): -0.910 -0.024 ----- 1.116 20.048 0.072 RESID 58 (R): -0.279 -0.126 ----- 0.165 -0.362 0.472 RESID 59 (Q): 1.883 -0.032 ----- 0.465 -0.373 0.285 RESID 60 (I): 0.897 -0.181 ----- 0.924 -0.382 0.632 RESID 61 (L): -1.263 -0.186 ----- 0.747 -0.695 -0.226 RESID 62 (G): -2.320 ----- ----- 0.304 ----- -0.452 RESID 63 (Q): 1.004 -0.103 ----- 0.324 0.127 0.268 RESID 64 (L): -2.886 0.177 ----- -0.622 2.297 0.733 RESID 65 (Q): -0.789 -0.092 ----- 0.583 -0.719 -0.226 RESID 66 (P): ----- 0.058 ----- 1.095 -0.105 ----- RESID 67 (S): -2.146 0.165 ----- -0.399 0.751 0.399 RESID 68 (L): -0.925 -0.032 ----- 0.209 0.382 -0.337 RESID 69 (Q): -1.876 0.039 ----- 0.341 -0.516 -0.274 RESID 70 (T): -1.045 0.011 ----- 0.697 0.070 -0.060 RESID 71 (G): -0.384 ----- ----- 1.048 ----- 0.304 RESID 72 (S): -4.494 0.168 ----- 0.065 0.259 -0.089 RESID 73 (E): 2.760 0.098 ----- -0.533 -0.214 0.103 RESID 74 (E): 2.404 -0.114 ----- 1.144 -0.104 -0.029 RESID 75 (L): 0.746 -0.029 ----- 0.403 -0.972 -0.068 RESID 76 (R): -0.954 -0.057 ----- -0.627 -0.911 -0.232 RESID 77 (S): -0.891 0.015 ----- 0.375 0.002 0.781 RESID 78 (L): 2.100 0.108 ----- 0.669 0.029 0.777 RESID 79 (Y): 0.704 -0.429 ----- 1.272 0.705 0.253 RESID 80 (N): -0.773 -0.259 ----- -0.233 -0.491 0.600 RESID 81 (T): -3.043 -0.307 ----- 0.829 0.105 -0.292 RESID 82 (I): 0.413 -0.083 ----- -1.026 -0.784 -0.575 RESID 83 (A): 2.174 0.007 ----- 0.601 -0.028 1.449 RESID 84 (V): -1.341 -0.273 ----- 0.482 -0.425 0.189 RESID 85 (L): 1.621 -0.153 ----- -0.227 0.203 0.446 RESID 86 (Y): -1.377 -0.158 ----- 1.115 0.115 0.541 RESID 87 (C): 0.452 -0.049 ----- 2.143 19.239 -1.059 RESID 88 (V): 0.006 0.126 ----- 1.319 0.309 0.969 RESID 89 (H): 2.756 0.299 ----- -0.446 -0.467 1.268 RESID 90 (Q): -0.595 0.306 ----- -2.534 0.957 -0.021 RESID 91 (R): 0.763 -0.303 ----- 1.022 -5.029 0.170 RESID 92 (I): -2.471 -0.145 ----- -1.738 0.605 0.562 RESID 93 (D): 1.485 -0.245 ----- 2.463 0.116 0.102 RESID 94 (V): 0.392 0.756 ----- -3.822 3.092 0.428 RESID 95 (K): -0.686 -0.010 ----- -0.310 -0.165 0.805 RESID 96 (D): -2.153 0.125 ----- 0.199 1.317 -0.117 RESID 97 (T): -3.987 -0.412 ----- -0.655 1.334 -0.971 RESID 98 (K): -0.759 -0.046 ----- -0.050 0.031 -0.279 RESID 99 (E): 0.832 0.009 ----- 0.198 0.730 -0.449 RESID 100 (A): -2.017 0.246 ----- 0.536 1.196 -0.104 RESID 101 (L): -1.322 0.070 ----- 0.012 -0.363 0.701 RESID 102 (D): 1.297 0.003 ----- -0.040 -0.442 0.575 RESID 103 (K): 0.443 0.021 ----- -0.739 -1.054 0.620 RESID 104 (I): -0.014 0.124 ----- -1.103 -0.374 0.522 RESID 105 (E): 1.857 0.080 ----- -0.180 3.338 -0.607 RESID 106 (E): 0.421 -0.054 ----- 0.219 -0.129 0.247 RESID 107 (E): -1.577 0.077 ----- -0.231 0.270 0.089 RESID 108 (Q): 1.270 0.082 ----- -0.405 0.247 0.068 RESID 109 (N): -0.372 0.235 ----- -1.760 0.141 0.509 RESID 110 (K): 0.378 0.160 ----- -0.846 0.268 0.213 RESID 111 (S): 2.482 0.114 ----- -1.383 0.571 0.192 RESID 112 (K): 2.085 0.040 ----- -0.897 0.166 0.469 RESID 113 (K): 2.406 -0.203 ----- 3.333 0.686 0.385 RESID 114 (K): 2.958 -0.118 ----- 0.223 0.396 0.543 RESID 115 (A): 2.465 -0.259 ----- -0.470 -1.062 -0.171 RESID 116 (Q): 2.068 -0.328 ----- 1.164 ----- 0.152 RESID 117 (Q): 1.549 -0.158 ----- 0.020 0.464 -0.013 RESID 118 (A): 1.618 -0.302 ----- 0.669 0.797 0.050 RESID 119 (A): 2.621 -0.304 ----- 0.480 -0.190 0.468 RESID 120 (A): 1.711 -0.075 ----- -0.074 -0.647 0.133 RESID 121 (D): 0.162 0.015 ----- -0.151 -0.663 -0.489 RESID 122 (T): 1.356 0.244 ----- -1.245 1.098 0.022 RESID 123 (G): 0.313 ----- ----- 0.570 ----- -0.242 RESID 124 (N): -0.496 -0.024 ----- 1.486 -0.960 0.072 RESID 125 (N): 1.335 0.164 ----- -0.931 0.097 -0.084 RESID 126 (S): -0.981 0.082 ----- 0.559 0.462 0.377 RESID 127 (Q): -3.973 0.088 ----- 0.095 0.170 -0.101 RESID 128 (V): -4.664 -0.212 ----- 0.938 -0.866 -0.357 RESID 129 (S): -3.465 -0.596 ----- 0.933 0.020 -0.301 RESID 130 (Q): -2.995 0.096 ----- -0.585 -0.077 -0.241 RESID 131 (N): 0.450 -0.250 ----- 0.511 ----- -0.443 DATA CS_STAT_INFO N RMS: 2.601 ppm Count: 126 Average Difference: -0.022 +/- 2.611 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 138 Average Difference: 0.010 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.040 ppm Count: 129 Average Difference: -0.116 +/- 1.037 ppm DATA CS_STAT_INFO CB RMS: 2.782 ppm Count: 118 Average Difference: -0.444 +/- 2.758 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 126 Average Difference: -0.137 +/- 0.477 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.842 123.842 126.124 -2.282 RESID 3 (A): HA 4.328 4.328 4.321 0.007 RESID 3 (A): CA 52.537 52.537 52.152 0.385 RESID 3 (A): CB 17.251 17.251 18.577 -1.326 RESID 3 (A): H 8.183 8.183 8.100 0.083 RESID 4 (R): N 120.165 120.165 120.797 -0.632 RESID 4 (R): HA 4.256 4.256 4.374 -0.118 RESID 4 (R): CA 55.965 55.965 56.339 -0.374 RESID 4 (R): CB 30.961 30.961 31.340 -0.379 RESID 4 (R): H 8.429 8.429 8.528 -0.099 RESID 5 (A): N 125.165 125.165 126.402 -1.237 RESID 5 (A): HA 4.282 4.282 4.458 -0.176 RESID 5 (A): CA 52.371 52.371 52.031 0.340 RESID 5 (A): CB 19.672 19.672 20.769 -1.097 RESID 5 (A): H 8.370 8.370 8.255 0.115 RESID 6 (S): N 114.540 114.540 119.770 -5.230 RESID 6 (S): HA 4.479 4.479 4.651 -0.172 RESID 6 (S): CA 57.804 57.804 57.263 0.541 RESID 6 (S): CB 64.034 64.034 63.952 0.082 RESID 6 (S): H 8.134 8.134 8.537 -0.403 RESID 7 (V): N 121.415 121.415 124.176 -2.761 RESID 7 (V): HA 3.617 3.617 3.942 -0.325 RESID 7 (V): CA 65.711 65.711 64.882 0.829 RESID 7 (V): CB 31.936 31.936 32.040 -0.104 RESID 7 (V): H 8.119 8.119 8.590 -0.471 RESID 8 (L): N 115.478 115.478 118.030 -2.552 RESID 8 (L): HA 4.914 4.914 4.766 0.148 RESID 8 (L): CA 52.475 52.475 53.124 -0.650 RESID 8 (L): CB 44.314 44.314 43.342 0.973 RESID 8 (L): H 7.382 7.382 7.353 0.029 RESID 9 (S): N 118.290 118.290 119.500 -1.210 RESID 9 (S): HA 4.606 4.606 4.540 0.066 RESID 9 (S): CA 57.197 57.197 57.804 -0.607 RESID 9 (S): CB 65.426 65.426 65.231 0.195 RESID 9 (S): H 9.166 9.166 8.962 0.204 RESID 10 (G): N 109.228 109.228 108.777 0.451 RESID 10 (G): CA 47.674 47.674 46.996 0.678 RESID 10 (G): H 8.959 8.959 8.672 0.287 RESID 11 (G): N 111.102 111.102 109.971 1.131 RESID 11 (G): CA 46.661 46.661 46.354 0.307 RESID 11 (G): H 8.782 8.782 7.818 0.964 RESID 12 (E): N 120.165 120.165 122.568 -2.403 RESID 12 (E): HA 3.950 3.950 4.022 -0.072 RESID 12 (E): CA 59.096 59.096 58.687 0.409 RESID 12 (E): CB 31.290 31.290 29.520 1.770 RESID 12 (E): H 7.751 7.751 7.537 0.214 RESID 13 (L): N 121.415 121.415 121.784 -0.369 RESID 13 (L): HA 4.108 4.108 4.002 0.106 RESID 13 (L): CA 58.062 58.062 58.391 -0.329 RESID 13 (L): CB 40.936 40.936 41.754 -0.818 RESID 13 (L): H 8.340 8.340 8.508 -0.168 RESID 14 (D): N 116.415 116.415 118.943 -2.528 RESID 14 (D): HA 4.393 4.393 4.364 0.029 RESID 14 (D): CA 57.136 57.136 57.390 -0.254 RESID 14 (D): CB 41.086 41.086 40.589 0.497 RESID 14 (D): H 7.574 7.574 7.866 -0.292 RESID 15 (K): N 115.478 115.478 120.262 -4.784 RESID 15 (K): HA 4.046 4.046 4.125 -0.079 RESID 15 (K): CA 58.402 58.402 59.590 -1.188 RESID 15 (K): CB 32.359 32.359 32.514 -0.155 RESID 15 (K): H 7.117 7.117 7.391 -0.274 RESID 16 (W): N 121.693 121.693 121.325 0.368 RESID 16 (W): HA 4.025 4.025 4.125 -0.100 RESID 16 (W): CA 60.286 60.286 60.779 -0.493 RESID 16 (W): CB 31.113 31.113 29.576 1.538 RESID 16 (W): H 8.646 8.646 8.538 0.108 RESID 17 (E): N 127.710 127.710 116.213 11.497 RESID 17 (E): HA 4.691 4.691 4.363 0.328 RESID 17 (E): CA 56.769 56.769 58.803 -2.034 RESID 17 (E): CB 29.745 29.745 29.412 0.333 RESID 17 (E): H 7.571 7.571 8.258 -0.687 RESID 18 (K): N 115.790 115.790 118.443 -2.653 RESID 18 (K): HA 4.497 4.497 4.173 0.324 RESID 18 (K): CA 55.569 55.569 56.705 -1.136 RESID 18 (K): CB 33.939 33.939 32.970 0.969 RESID 18 (K): H 7.456 7.456 7.337 0.119 RESID 19 (I): N 124.228 124.228 120.467 3.761 RESID 19 (I): HA 3.557 3.557 3.879 -0.322 RESID 19 (I): CA 63.120 63.120 63.689 -0.569 RESID 19 (I): CB 38.182 38.182 37.662 0.520 RESID 19 (I): H 7.633 7.633 8.081 -0.448 RESID 20 (R): N 125.790 125.790 123.893 1.897 RESID 20 (R): HA 4.428 4.428 4.459 -0.031 RESID 20 (R): CA 56.495 56.495 55.152 1.343 RESID 20 (R): CB 31.537 31.537 31.808 -0.271 RESID 20 (R): H 8.031 8.031 8.381 -0.350 RESID 21 (L): N 120.165 120.165 121.036 -0.871 RESID 21 (L): HA 3.431 3.431 3.854 -0.423 RESID 21 (L): CA 58.235 58.235 57.584 0.651 RESID 21 (L): CB 41.554 41.554 42.011 -0.457 RESID 21 (L): H 7.810 7.810 7.724 0.086 RESID 22 (R): N 119.540 119.540 115.066 4.474 RESID 22 (R): HA 4.845 4.845 4.653 0.192 RESID 22 (R): CA 52.844 52.844 53.481 -0.637 RESID 22 (R): CB 31.617 31.617 31.583 0.034 RESID 22 (R): H 8.974 8.974 7.719 1.255 RESID 23 (P): HA 4.360 4.360 4.561 -0.201 RESID 23 (P): CA 63.436 63.436 63.952 -0.515 RESID 23 (P): CB 31.565 31.565 32.327 -0.762 RESID 24 (G): N 112.665 112.665 109.525 3.140 RESID 24 (G): CA 45.805 45.805 44.780 1.025 RESID 24 (G): H 9.138 9.138 8.197 0.941 RESID 25 (G): N 107.978 107.978 107.926 0.052 RESID 25 (G): CA 44.572 44.572 44.701 -0.129 RESID 25 (G): H 8.134 8.134 7.390 0.744 RESID 26 (K): N 117.665 117.665 119.677 -2.012 RESID 26 (K): HA 4.264 4.264 4.513 -0.249 RESID 26 (K): CA 56.853 56.853 56.166 0.687 RESID 26 (K): CB 34.056 34.056 32.861 1.195 RESID 26 (K): H 8.665 8.665 8.445 0.220 RESID 27 (K): N 117.925 117.925 120.139 -2.214 RESID 27 (K): HA 4.311 4.311 4.541 -0.230 RESID 27 (K): CA 57.211 57.211 55.644 1.567 RESID 27 (K): CB 33.878 33.878 34.216 -0.338 RESID 27 (K): H 7.817 7.817 7.870 -0.053 RESID 28 (Q): N 122.978 122.978 121.668 1.310 RESID 28 (Q): HA 4.816 4.816 4.303 0.513 RESID 28 (Q): CA 54.473 54.473 55.176 -0.703 RESID 28 (Q): CB 34.054 34.054 30.287 3.767 RESID 28 (Q): H 8.458 8.458 8.389 0.069 RESID 29 (Y): N 119.540 119.540 119.363 0.177 RESID 29 (Y): HA 3.732 3.732 4.491 -0.759 RESID 29 (Y): CA 61.010 61.010 58.869 2.141 RESID 29 (Y): CB 37.216 37.216 39.393 -2.177 RESID 29 (Y): H 7.824 7.824 8.493 -0.669 RESID 30 (K): N 117.978 117.978 120.565 -2.587 RESID 30 (K): HA 5.216 5.216 4.880 0.336 RESID 30 (K): CA 54.065 54.065 54.362 -0.297 RESID 30 (K): CB 38.588 38.588 36.280 2.308 RESID 30 (K): H 10.610 10.610 9.179 1.431 RESID 31 (L): N 128.602 128.602 124.273 4.329 RESID 31 (L): HA 4.181 4.181 4.095 0.086 RESID 31 (L): CA 59.234 59.234 58.467 0.767 RESID 31 (L): CB 41.002 41.002 42.077 -1.075 RESID 31 (L): H 9.991 9.991 8.938 1.053 RESID 32 (K): N 115.165 115.165 118.282 -3.117 RESID 32 (K): HA 4.145 4.145 3.922 0.223 RESID 32 (K): CA 59.097 59.097 59.769 -0.672 RESID 32 (K): CB 31.559 31.559 31.843 -0.284 RESID 32 (K): H 8.399 8.399 8.591 -0.192 RESID 33 (H): N 119.540 119.540 117.352 2.188 RESID 33 (H): HA 4.604 4.604 4.682 -0.078 RESID 33 (H): CA 62.891 62.891 59.447 3.444 RESID 33 (H): CB 32.784 32.784 30.532 2.252 RESID 33 (H): H 8.193 8.193 7.881 0.312 RESID 34 (I): N 119.540 119.540 120.695 -1.155 RESID 34 (I): HA 3.794 3.794 3.800 -0.007 RESID 34 (I): CA 63.848 63.848 65.094 -1.246 RESID 34 (I): CB 36.979 36.979 37.655 -0.676 RESID 34 (I): H 7.898 7.898 7.536 0.362 RESID 35 (V): N 122.040 122.040 119.418 2.622 RESID 35 (V): HA 3.612 3.612 3.821 -0.209 RESID 35 (V): CA 66.746 66.746 66.314 0.432 RESID 35 (V): CB 32.142 32.142 31.244 0.898 RESID 35 (V): H 7.706 7.706 8.461 -0.755 RESID 36 (W): N 119.986 119.986 122.409 -2.423 RESID 36 (W): HA 4.233 4.233 4.176 0.057 RESID 36 (W): CA 62.110 62.110 62.330 -0.220 RESID 36 (W): CB 28.412 28.412 29.257 -0.845 RESID 36 (W): H 8.452 8.452 7.733 0.719 RESID 37 (A): N 120.478 120.478 120.453 0.025 RESID 37 (A): HA 3.392 3.392 3.644 -0.252 RESID 37 (A): CA 55.137 55.137 55.281 -0.144 RESID 37 (A): CB 17.430 17.430 18.242 -0.812 RESID 37 (A): H 8.311 8.311 8.287 0.024 RESID 38 (S): N 111.415 111.415 113.681 -2.266 RESID 38 (S): HA 3.906 3.906 3.949 -0.043 RESID 38 (S): CA 62.801 62.801 61.885 0.916 RESID 38 (S): CB 62.829 62.829 62.977 -0.148 RESID 38 (S): H 8.259 8.259 7.743 0.516 RESID 39 (R): N 119.852 119.852 121.130 -1.278 RESID 39 (R): HA 4.146 4.146 3.972 0.174 RESID 39 (R): CA 58.410 58.410 59.333 -0.923 RESID 39 (R): CB 30.008 30.008 30.199 -0.191 RESID 39 (R): H 7.559 7.559 7.480 0.079 RESID 40 (E): N 121.102 121.102 119.514 1.588 RESID 40 (E): HA 3.787 3.787 3.699 0.088 RESID 40 (E): CA 58.281 58.281 58.984 -0.703 RESID 40 (E): CB 29.674 29.674 28.899 0.775 RESID 40 (E): H 8.222 8.222 7.387 0.835 RESID 41 (L): N 117.040 117.040 120.158 -3.118 RESID 41 (L): HA 3.960 3.960 4.055 -0.095 RESID 41 (L): CA 58.297 58.297 57.963 0.334 RESID 41 (L): CB 40.180 40.180 42.014 -1.834 RESID 41 (L): H 8.016 8.016 8.152 -0.136 RESID 42 (E): N 117.352 117.352 119.115 -1.763 RESID 42 (E): HA 4.127 4.127 3.974 0.153 RESID 42 (E): CA 59.571 59.571 59.262 0.309 RESID 42 (E): CB 29.665 29.665 29.258 0.407 RESID 42 (E): H 7.559 7.559 7.863 -0.304 RESID 43 (R): N 119.540 119.540 119.112 0.428 RESID 43 (R): HA 4.027 4.027 3.959 0.068 RESID 43 (R): CA 58.601 58.601 58.502 0.099 RESID 43 (R): CB 29.665 29.665 30.065 -0.400 RESID 43 (R): H 7.647 7.647 7.272 0.375 RESID 44 (F): N 117.665 117.665 117.909 -0.244 RESID 44 (F): HA 4.616 4.616 4.645 -0.029 RESID 44 (F): CA 57.425 57.425 56.706 0.719 RESID 44 (F): CB 39.154 39.154 38.124 1.030 RESID 44 (F): H 7.529 7.529 7.578 -0.049 RESID 45 (A): N 118.915 118.915 119.812 -0.897 RESID 45 (A): HA 4.015 4.015 3.964 0.051 RESID 45 (A): CA 53.414 53.414 53.171 0.243 RESID 45 (A): CB 16.281 16.281 17.084 -0.803 RESID 45 (A): H 7.928 7.928 7.711 0.217 RESID 46 (V): N 119.540 119.540 119.051 0.489 RESID 46 (V): HA 4.095 4.095 4.191 -0.096 RESID 46 (V): CA 60.789 60.789 60.191 0.598 RESID 46 (V): CB 33.420 33.420 32.517 0.903 RESID 46 (V): H 7.765 7.765 7.644 0.121 RESID 47 (N): N 125.790 125.790 127.285 -1.495 RESID 47 (N): HA 4.646 4.646 4.729 -0.083 RESID 47 (N): CA 50.997 50.997 53.245 -2.248 RESID 47 (N): CB 39.086 39.086 38.998 0.088 RESID 47 (N): H 8.399 8.399 8.813 -0.414 RESID 48 (P): HA 4.222 4.222 4.425 -0.203 RESID 48 (P): CA 64.314 64.314 64.788 -0.474 RESID 48 (P): CB 31.740 31.740 31.881 -0.141 RESID 49 (G): N 108.290 108.290 107.913 0.377 RESID 49 (G): CA 46.530 46.530 46.493 0.037 RESID 49 (G): H 8.620 8.620 8.666 -0.046 RESID 50 (L): N 121.728 121.728 121.525 0.203 RESID 50 (L): HA 4.137 4.137 3.971 0.166 RESID 50 (L): CA 57.299 57.299 56.731 0.568 RESID 50 (L): CB 41.563 41.563 41.751 -0.188 RESID 50 (L): H 7.765 7.765 7.487 0.278 RESID 51 (L): N 112.040 112.040 116.936 -4.896 RESID 51 (L): HA 4.226 4.226 4.156 0.070 RESID 51 (L): CA 56.507 56.507 56.798 -0.291 RESID 51 (L): CB 42.490 42.490 41.877 0.614 RESID 51 (L): H 7.412 7.412 7.676 -0.264 RESID 52 (E): N 114.540 114.540 117.364 -2.824 RESID 52 (E): HA 4.055 4.055 4.246 -0.191 RESID 52 (E): CA 58.384 58.384 56.908 1.476 RESID 52 (E): CB 31.058 31.058 30.183 0.875 RESID 52 (E): H 7.500 7.500 7.851 -0.351 RESID 53 (T): N 122.978 122.978 110.282 12.696 RESID 53 (T): HA 4.402 4.402 4.411 -0.009 RESID 53 (T): CA 58.306 58.306 59.923 -1.617 RESID 53 (T): CB 73.222 73.222 71.564 1.658 RESID 53 (T): H 7.235 7.235 7.323 -0.088 RESID 54 (S): N 119.228 119.228 121.445 -2.217 RESID 54 (S): HA 4.043 4.043 4.138 -0.095 RESID 54 (S): CA 62.657 62.657 62.231 0.426 RESID 54 (S): CB 62.562 62.562 62.758 -0.196 RESID 54 (S): H 9.313 9.313 8.823 0.490 RESID 55 (E): N 121.233 121.233 121.461 -0.228 RESID 55 (E): HA 4.069 4.069 4.294 -0.225 RESID 55 (E): CA 59.675 59.675 58.528 1.147 RESID 55 (E): CB 28.999 28.999 29.406 -0.407 RESID 55 (E): H 8.975 8.975 8.451 0.524 RESID 56 (G): N 110.790 110.790 107.750 3.040 RESID 56 (G): CA 47.866 47.866 47.224 0.642 RESID 56 (G): H 8.517 8.517 8.164 0.353 RESID 57 (C): N 118.602 118.602 119.632 -1.030 RESID 57 (C): HA 4.024 4.024 4.049 -0.025 RESID 57 (C): CA 64.602 64.602 63.909 0.693 RESID 57 (C): CB 47.795 47.795 27.875 19.920 RESID 57 (C): H 8.134 8.134 8.087 0.047 RESID 58 (R): N 119.540 119.540 119.504 0.036 RESID 58 (R): HA 3.550 3.550 3.758 -0.208 RESID 58 (R): CA 59.707 59.707 59.777 -0.070 RESID 58 (R): CB 29.449 29.449 29.720 -0.271 RESID 58 (R): H 8.488 8.488 7.956 0.532 RESID 59 (Q): N 119.852 119.852 117.203 2.649 RESID 59 (Q): HA 4.052 4.052 4.099 -0.047 RESID 59 (Q): CA 59.400 59.400 58.881 0.519 RESID 59 (Q): CB 28.234 28.234 28.504 -0.270 RESID 59 (Q): H 8.016 8.016 7.927 0.089 RESID 60 (I): N 120.790 120.790 120.147 0.643 RESID 60 (I): HA 3.612 3.612 3.819 -0.207 RESID 60 (I): CA 65.651 65.651 64.508 1.143 RESID 60 (I): CB 37.850 37.850 38.105 -0.255 RESID 60 (I): H 8.163 8.163 7.522 0.641 RESID 61 (L): N 118.915 118.915 119.870 -0.955 RESID 61 (L): HA 3.895 3.895 4.158 -0.263 RESID 61 (L): CA 58.654 58.654 57.894 0.760 RESID 61 (L): CB 40.776 40.776 41.443 -0.667 RESID 61 (L): H 8.370 8.370 8.506 -0.136 RESID 62 (G): N 104.332 104.332 107.331 -2.999 RESID 62 (G): CA 47.184 47.184 46.804 0.380 RESID 62 (G): H 7.883 7.883 8.450 -0.567 RESID 63 (Q): N 119.852 119.852 119.131 0.721 RESID 63 (Q): HA 4.148 4.148 4.278 -0.130 RESID 63 (Q): CA 57.873 57.873 57.598 0.275 RESID 63 (Q): CB 29.115 29.115 29.193 -0.078 RESID 63 (Q): H 7.795 7.795 7.637 0.158 RESID 64 (L): N 117.040 117.040 119.659 -2.619 RESID 64 (L): HA 4.258 4.258 4.143 0.115 RESID 64 (L): CA 56.183 56.183 56.590 -0.407 RESID 64 (L): CB 44.198 44.198 42.091 2.107 RESID 64 (L): H 8.252 8.252 7.536 0.716 RESID 65 (Q): N 118.915 118.915 119.660 -0.745 RESID 65 (Q): HA 3.779 3.779 3.925 -0.146 RESID 65 (Q): CA 61.547 61.547 60.760 0.787 RESID 65 (Q): CB 25.864 25.864 26.492 -0.628 RESID 65 (Q): H 8.104 8.104 8.257 -0.153 RESID 66 (P): HA 4.383 4.383 4.342 0.041 RESID 66 (P): CA 65.917 65.917 64.860 1.057 RESID 66 (P): CB 31.099 31.099 31.160 -0.060 RESID 67 (S): N 111.415 111.415 113.048 -1.633 RESID 67 (S): HA 4.493 4.493 4.272 0.221 RESID 67 (S): CA 59.696 59.696 59.924 -0.228 RESID 67 (S): CB 64.031 64.031 63.035 0.996 RESID 67 (S): H 7.824 7.824 7.524 0.300 RESID 68 (L): N 121.102 121.102 121.606 -0.504 RESID 68 (L): HA 3.816 3.816 3.793 0.023 RESID 68 (L): CA 57.948 57.948 57.898 0.050 RESID 68 (L): CB 41.769 41.769 41.411 0.358 RESID 68 (L): H 7.647 7.647 7.965 -0.318 RESID 69 (Q): N 116.415 116.415 118.634 -2.219 RESID 69 (Q): HA 4.069 4.069 4.045 0.024 RESID 69 (Q): CA 58.470 58.470 58.366 0.104 RESID 69 (Q): CB 28.428 28.428 29.006 -0.578 RESID 69 (Q): H 8.060 8.060 8.247 -0.187 RESID 70 (T): N 106.728 106.728 111.604 -4.876 RESID 70 (T): HA 4.481 4.481 4.555 -0.074 RESID 70 (T): CA 61.291 61.291 61.615 -0.324 RESID 70 (T): CB 69.415 69.415 69.096 0.319 RESID 70 (T): H 7.515 7.515 7.678 -0.163 RESID 71 (G): N 109.540 109.540 111.622 -2.082 RESID 71 (G): CA 45.553 45.553 44.083 1.470 RESID 71 (G): H 7.692 7.692 7.378 0.314 RESID 72 (S): N 114.540 114.540 114.425 0.115 RESID 72 (S): HA 4.625 4.625 4.712 -0.087 RESID 72 (S): CA 57.319 57.319 56.785 0.534 RESID 72 (S): CB 64.599 64.599 65.513 -0.914 RESID 72 (S): H 8.045 8.045 7.968 0.077 RESID 73 (E): N 124.228 124.228 120.766 3.462 RESID 73 (E): HA 4.087 4.087 4.035 0.052 RESID 73 (E): CA 59.380 59.380 60.325 -0.945 RESID 73 (E): CB 29.302 29.302 29.610 -0.308 RESID 73 (E): H 9.092 9.092 9.036 0.056 RESID 74 (E): N 120.165 120.165 119.390 0.775 RESID 74 (E): HA 4.258 4.258 4.378 -0.120 RESID 74 (E): CA 60.306 60.306 59.287 1.019 RESID 74 (E): CB 29.462 29.462 29.707 -0.245 RESID 74 (E): H 8.665 8.665 7.855 0.810 RESID 75 (L): N 121.415 121.415 120.366 1.049 RESID 75 (L): HA 4.183 4.183 4.102 0.081 RESID 75 (L): CA 57.932 57.932 58.004 -0.072 RESID 75 (L): CB 41.178 41.178 42.031 -0.853 RESID 75 (L): H 7.765 7.765 7.498 0.267 RESID 76 (R): N 119.228 119.228 119.358 -0.130 RESID 76 (R): HA 3.933 3.933 4.050 -0.117 RESID 76 (R): CA 59.682 59.682 60.238 -0.556 RESID 76 (R): CB 29.197 29.197 30.179 -0.982 RESID 76 (R): H 7.868 7.868 8.356 -0.488 RESID 77 (S): N 114.228 114.228 116.074 -1.846 RESID 77 (S): HA 4.263 4.263 4.157 0.106 RESID 77 (S): CA 62.668 62.668 62.820 -0.152 RESID 77 (S): CB 62.849 62.849 62.940 -0.091 RESID 77 (S): H 8.576 8.576 7.998 0.578 RESID 78 (L): N 125.790 125.790 123.055 2.735 RESID 78 (L): HA 4.421 4.421 4.297 0.124 RESID 78 (L): CA 58.962 58.962 58.272 0.690 RESID 78 (L): CB 41.918 41.918 41.323 0.595 RESID 78 (L): H 8.458 8.458 8.078 0.380 RESID 79 (Y): N 119.852 119.852 118.943 0.909 RESID 79 (Y): HA 3.661 3.661 4.052 -0.391 RESID 79 (Y): CA 62.802 62.802 61.773 1.028 RESID 79 (Y): CB 39.194 39.194 38.184 1.010 RESID 79 (Y): H 8.694 8.694 8.005 0.689 RESID 80 (N): N 117.040 117.040 118.132 -1.092 RESID 80 (N): HA 4.284 4.284 4.437 -0.153 RESID 80 (N): CA 55.787 55.787 57.291 -1.504 RESID 80 (N): CB 37.839 37.839 38.886 -1.047 RESID 80 (N): H 8.871 8.871 7.880 0.991 RESID 81 (T): N 115.790 115.790 118.260 -2.470 RESID 81 (T): HA 3.945 3.945 4.216 -0.271 RESID 81 (T): CA 67.855 67.855 67.373 0.482 RESID 81 (T): CB 69.140 69.140 69.290 -0.149 RESID 81 (T): H 8.119 8.119 8.282 -0.163 RESID 82 (I): N 121.102 121.102 121.426 -0.324 RESID 82 (I): HA 3.668 3.668 3.755 -0.087 RESID 82 (I): CA 64.520 64.520 65.549 -1.029 RESID 82 (I): CB 36.486 36.486 37.422 -0.936 RESID 82 (I): H 8.090 8.090 8.730 -0.640 RESID 83 (A): N 125.165 125.165 123.003 2.162 RESID 83 (A): HA 3.891 3.891 3.878 0.013 RESID 83 (A): CA 55.855 55.855 55.290 0.565 RESID 83 (A): CB 17.841 17.841 17.982 -0.141 RESID 83 (A): H 8.782 8.782 7.469 1.313 RESID 84 (V): N 117.665 117.665 119.008 -1.343 RESID 84 (V): HA 3.328 3.328 3.613 -0.285 RESID 84 (V): CA 67.465 67.465 67.060 0.405 RESID 84 (V): CB 30.695 30.695 31.207 -0.513 RESID 84 (V): H 7.795 7.795 7.534 0.261 RESID 85 (L): N 122.040 122.040 120.919 1.121 RESID 85 (L): HA 3.815 3.815 3.927 -0.112 RESID 85 (L): CA 58.310 58.310 58.825 -0.515 RESID 85 (L): CB 42.148 42.148 41.920 0.228 RESID 85 (L): H 8.163 8.163 8.228 -0.065 RESID 86 (Y): N 118.915 118.915 119.804 -0.889 RESID 86 (Y): HA 3.912 3.912 4.093 -0.181 RESID 86 (Y): CA 62.818 62.818 61.723 1.095 RESID 86 (Y): CB 38.287 38.287 38.260 0.027 RESID 86 (Y): H 9.062 9.062 8.525 0.537 RESID 87 (C): N 116.102 116.102 116.757 -0.655 RESID 87 (C): HA 3.794 3.794 3.912 -0.118 RESID 87 (C): CA 65.966 65.966 64.495 1.471 RESID 87 (C): CB 46.557 46.557 26.639 19.918 RESID 87 (C): H 7.515 7.515 8.300 -0.785 RESID 88 (V): N 119.978 119.978 120.245 -0.267 RESID 88 (V): HA 3.878 3.878 3.740 0.138 RESID 88 (V): CA 66.421 66.421 65.887 0.534 RESID 88 (V): CB 31.587 31.587 31.172 0.415 RESID 88 (V): H 8.429 8.429 7.557 0.872 RESID 89 (H): N 118.915 118.915 114.318 4.597 RESID 89 (H): HA 4.875 4.875 4.509 0.366 RESID 89 (H): CA 57.120 57.120 56.916 0.204 RESID 89 (H): CB 29.083 29.083 29.290 -0.207 RESID 89 (H): H 8.797 8.797 7.328 1.469 RESID 90 (Q): N 116.728 116.728 117.554 -0.826 RESID 90 (Q): HA 4.385 4.385 4.318 0.067 RESID 90 (Q): CA 55.289 55.289 54.196 1.093 RESID 90 (Q): CB 30.952 30.952 28.349 2.603 RESID 90 (Q): H 7.986 7.986 7.392 0.594 RESID 91 (R): N 115.165 115.165 116.835 -1.670 RESID 91 (R): HA 4.013 4.013 3.853 0.160 RESID 91 (R): CA 57.183 57.183 57.451 -0.268 RESID 91 (R): CB 26.049 26.049 28.379 -2.330 RESID 91 (R): H 7.883 7.883 7.505 0.378 RESID 92 (I): N 120.087 120.087 120.045 0.042 RESID 92 (I): HA 3.985 3.985 4.130 -0.145 RESID 92 (I): CA 60.656 60.656 61.169 -0.513 RESID 92 (I): CB 38.930 38.930 38.662 0.268 RESID 92 (I): H 8.335 8.335 7.989 0.346 RESID 93 (D): N 129.228 129.228 128.434 0.794 RESID 93 (D): HA 4.485 4.485 4.854 -0.369 RESID 93 (D): CA 55.043 55.043 53.790 1.253 RESID 93 (D): CB 40.396 40.396 42.009 -1.613 RESID 93 (D): H 8.620 8.620 8.524 0.096 RESID 94 (V): N 115.790 115.790 120.399 -4.609 RESID 94 (V): HA 4.633 4.633 4.595 0.038 RESID 94 (V): CA 59.120 59.120 58.997 0.123 RESID 94 (V): CB 35.512 35.512 34.899 0.613 RESID 94 (V): H 7.751 7.751 8.047 -0.296 RESID 95 (K): N 118.915 118.915 119.692 -0.777 RESID 95 (K): HA 4.393 4.393 4.234 0.159 RESID 95 (K): CA 56.671 56.671 58.594 -1.923 RESID 95 (K): CB 34.008 34.008 33.224 0.784 RESID 95 (K): H 9.239 9.239 8.870 0.369 RESID 96 (D): N 112.040 112.040 112.941 -0.901 RESID 96 (D): HA 5.562 5.562 5.324 0.238 RESID 96 (D): CA 52.829 52.829 52.587 0.242 RESID 96 (D): CB 44.604 44.604 43.037 1.567 RESID 96 (D): H 7.412 7.412 7.711 -0.299 RESID 97 (T): N 109.540 109.540 113.684 -4.144 RESID 97 (T): HA 3.661 3.661 4.088 -0.427 RESID 97 (T): CA 65.947 65.947 66.366 -0.419 RESID 97 (T): CB 70.285 70.285 69.030 1.255 RESID 97 (T): H 7.250 7.250 8.220 -0.970 RESID 98 (K): N 121.102 121.102 122.306 -1.204 RESID 98 (K): HA 3.945 3.945 3.970 -0.025 RESID 98 (K): CA 59.628 59.628 59.798 -0.170 RESID 98 (K): CB 31.927 31.927 32.073 -0.146 RESID 98 (K): H 7.868 7.868 8.282 -0.414 RESID 99 (E): N 119.228 119.228 118.531 0.697 RESID 99 (E): HA 4.077 4.077 4.154 -0.077 RESID 99 (E): CA 59.795 59.795 59.310 0.484 RESID 99 (E): CB 30.246 30.246 29.727 0.519 RESID 99 (E): H 8.384 8.384 8.598 -0.214 RESID 100 (A): N 118.915 118.915 122.908 -3.993 RESID 100 (A): HA 4.386 4.386 4.099 0.287 RESID 100 (A): CA 55.396 55.396 54.996 0.400 RESID 100 (A): CB 19.759 19.759 18.287 1.472 RESID 100 (A): H 7.382 7.382 7.580 -0.198 RESID 101 (L): N 117.978 117.978 118.495 -0.517 RESID 101 (L): HA 4.020 4.020 4.113 -0.093 RESID 101 (L): CA 57.975 57.975 57.388 0.587 RESID 101 (L): CB 41.493 41.493 41.105 0.388 RESID 101 (L): H 8.119 8.119 8.042 0.077 RESID 102 (D): N 120.478 120.478 119.922 0.556 RESID 102 (D): HA 4.367 4.367 4.337 0.030 RESID 102 (D): CA 57.352 57.352 57.470 -0.118 RESID 102 (D): CB 39.722 39.722 40.762 -1.040 RESID 102 (D): H 8.679 8.679 7.732 0.947 RESID 103 (K): N 120.165 120.165 119.136 1.029 RESID 103 (K): HA 4.164 4.164 4.108 0.056 RESID 103 (K): CA 58.364 58.364 59.457 -1.093 RESID 103 (K): CB 31.532 31.532 32.446 -0.914 RESID 103 (K): H 8.207 8.207 7.909 0.298 RESID 104 (I): N 119.852 119.852 118.880 0.972 RESID 104 (I): HA 3.810 3.810 3.806 0.004 RESID 104 (I): CA 64.608 64.608 65.111 -0.503 RESID 104 (I): CB 37.434 37.434 37.777 -0.343 RESID 104 (I): H 8.163 8.163 7.528 0.635 RESID 105 (E): N 121.415 121.415 120.784 0.631 RESID 105 (E): HA 4.035 4.035 4.022 0.013 RESID 105 (E): CA 59.634 59.634 59.960 -0.326 RESID 105 (E): CB 32.756 32.756 29.679 3.077 RESID 105 (E): H 8.001 8.001 7.883 0.118 RESID 106 (E): N 119.228 119.228 119.097 0.131 RESID 106 (E): HA 4.090 4.090 4.036 0.054 RESID 106 (E): CA 59.267 59.267 59.469 -0.202 RESID 106 (E): CB 29.597 29.597 29.599 -0.002 RESID 106 (E): H 8.031 8.031 8.404 -0.373 RESID 107 (E): N 118.915 118.915 119.607 -0.692 RESID 107 (E): HA 4.073 4.073 4.027 0.046 RESID 107 (E): CA 59.341 59.341 59.435 -0.094 RESID 107 (E): CB 29.870 29.870 29.558 0.312 RESID 107 (E): H 8.016 8.016 7.917 0.099 RESID 108 (Q): N 118.290 118.290 117.401 0.889 RESID 108 (Q): HA 4.147 4.147 4.078 0.069 RESID 108 (Q): CA 58.407 58.407 58.419 -0.012 RESID 108 (Q): CB 28.845 28.845 28.549 0.296 RESID 108 (Q): H 8.252 8.252 7.781 0.471 RESID 109 (N): N 118.290 118.290 117.006 1.284 RESID 109 (N): HA 4.617 4.617 4.581 0.036 RESID 109 (N): CA 54.882 54.882 55.752 -0.870 RESID 109 (N): CB 38.525 38.525 38.717 -0.192 RESID 109 (N): H 8.252 8.252 7.857 0.395 RESID 110 (K): N 120.478 120.478 119.494 0.984 RESID 110 (K): HA 4.230 4.230 4.137 0.093 RESID 110 (K): CA 58.311 58.311 58.561 -0.250 RESID 110 (K): CB 32.691 32.691 32.411 0.280 RESID 110 (K): H 8.031 8.031 7.592 0.439 RESID 111 (S): N 114.540 114.540 111.834 2.706 RESID 111 (S): HA 4.368 4.368 4.512 -0.144 RESID 111 (S): CA 59.764 59.764 58.965 0.799 RESID 111 (S): CB 63.442 63.442 62.629 0.813 RESID 111 (S): H 8.031 8.031 7.506 0.525 RESID 112 (K): N 122.040 122.040 121.670 0.370 RESID 112 (K): HA 4.245 4.245 4.461 -0.216 RESID 112 (K): CA 57.329 57.329 56.535 0.794 RESID 112 (K): CB 32.775 32.775 33.648 -0.873 RESID 112 (K): H 7.957 7.957 7.704 0.253 RESID 113 (K): N 120.790 120.790 119.893 0.897 RESID 113 (K): HA 4.150 4.150 4.167 -0.017 RESID 113 (K): CA 59.134 59.134 59.112 0.022 RESID 113 (K): CB 32.766 32.766 32.525 0.241 RESID 113 (K): H 8.016 8.016 7.815 0.201 RESID 114 (K): N 121.728 121.728 118.194 3.534 RESID 114 (K): HA 4.263 4.263 4.140 0.123 RESID 114 (K): CA 57.185 57.185 58.637 -1.452 RESID 114 (K): CB 32.857 32.857 32.539 0.318 RESID 114 (K): H 8.119 8.119 8.320 -0.201 RESID 115 (A): N 124.228 124.228 118.997 5.231 RESID 115 (A): HA 4.268 4.268 4.459 -0.191 RESID 115 (A): CA 53.035 53.035 52.112 0.923 RESID 115 (A): CB 19.038 19.038 18.230 0.808 RESID 115 (A): H 8.178 8.178 7.309 0.869 RESID 116 (Q): N 119.228 119.228 117.577 1.651 RESID 116 (Q): HA 4.248 4.248 4.496 -0.248 RESID 116 (Q): CA 56.549 56.549 55.967 0.582 RESID 116 (Q): H 8.237 8.237 7.647 0.590 RESID 117 (Q): N 120.478 120.478 120.392 0.086 RESID 117 (Q): HA 4.269 4.269 4.230 0.039 RESID 117 (Q): CA 56.324 56.324 57.843 -1.519 RESID 117 (Q): CB 29.606 29.606 29.239 0.367 RESID 117 (Q): H 8.266 8.266 8.570 -0.304 RESID 118 (A): N 124.852 124.852 120.746 4.106 RESID 118 (A): HA 4.276 4.276 4.541 -0.265 RESID 118 (A): CA 52.837 52.837 51.599 1.238 RESID 118 (A): CB 19.062 19.062 17.985 1.077 RESID 118 (A): H 8.266 8.266 8.055 0.211 RESID 119 (A): N 122.978 122.978 119.962 3.016 RESID 119 (A): HA 4.294 4.294 4.367 -0.073 RESID 119 (A): CA 52.637 52.637 53.076 -0.439 RESID 119 (A): CB 19.201 19.201 19.287 -0.086 RESID 119 (A): H 8.163 8.163 8.074 0.089 RESID 120 (A): N 122.665 122.665 121.901 0.764 RESID 120 (A): HA 4.277 4.277 4.422 -0.145 RESID 120 (A): CA 52.736 52.736 52.258 0.478 RESID 120 (A): CB 19.167 19.167 19.218 -0.051 RESID 120 (A): H 8.163 8.163 7.985 0.178 RESID 121 (D): N 119.228 119.228 118.962 0.266 RESID 121 (D): HA 4.682 4.682 4.652 0.030 RESID 121 (D): CA 54.264 54.264 53.775 0.489 RESID 121 (D): CB 41.128 41.128 40.124 1.004 RESID 121 (D): H 8.252 8.252 8.118 0.134 RESID 122 (T): N 113.602 113.602 112.301 1.301 RESID 122 (T): HA 4.358 4.358 4.441 -0.083 RESID 122 (T): CA 61.971 61.971 61.928 0.043 RESID 122 (T): CB 69.586 69.586 69.862 -0.276 RESID 122 (T): H 8.075 8.075 7.603 0.472 RESID 123 (G): N 110.478 110.478 110.061 0.417 RESID 123 (G): CA 45.603 45.603 44.677 0.926 RESID 123 (G): H 8.414 8.414 8.394 0.020 RESID 124 (N): N 118.602 118.602 118.311 0.291 RESID 124 (N): HA 4.608 4.608 4.576 0.032 RESID 124 (N): CA 54.733 54.733 52.713 2.020 RESID 124 (N): CB 38.538 38.538 39.259 -0.721 RESID 124 (N): H 8.266 8.266 8.447 -0.181 RESID 125 (N): N 119.228 119.228 116.073 3.155 RESID 125 (N): HA 4.724 4.724 4.789 -0.065 RESID 125 (N): CA 53.453 53.453 52.548 0.904 RESID 125 (N): CB 38.813 38.813 40.764 -1.951 RESID 125 (N): H 8.443 8.443 8.292 0.151 RESID 126 (S): N 115.790 115.790 117.182 -1.392 RESID 126 (S): HA 4.388 4.388 4.566 -0.178 RESID 126 (S): CA 58.851 58.851 58.782 0.069 RESID 126 (S): CB 63.926 63.926 63.807 0.119 RESID 126 (S): H 8.266 8.266 8.483 -0.217 RESID 127 (Q): N 121.728 121.728 123.613 -1.885 RESID 127 (Q): HA 4.323 4.323 4.570 -0.247 RESID 127 (Q): CA 56.223 56.223 55.627 0.596 RESID 127 (Q): CB 29.168 29.168 30.213 -1.045 RESID 127 (Q): H 8.355 8.355 8.448 -0.093 RESID 128 (V): N 119.852 119.852 120.709 -0.857 RESID 128 (V): HA 4.109 4.109 4.294 -0.185 RESID 128 (V): CA 62.665 62.665 62.773 -0.107 RESID 128 (V): CB 32.769 32.769 32.663 0.106 RESID 128 (V): H 7.986 7.986 8.460 -0.474 RESID 129 (S): N 117.978 117.978 117.450 0.528 RESID 129 (S): HA 4.136 4.136 4.831 -0.695 RESID 129 (S): CA 58.404 58.404 57.854 0.550 RESID 129 (S): CB 63.755 63.755 65.745 -1.990 RESID 129 (S): H 8.252 8.252 8.684 -0.432 RESID 130 (Q): N 121.728 121.728 121.451 0.277 RESID 130 (Q): HA 4.355 4.355 4.501 -0.146 RESID 130 (Q): CA 56.150 56.150 55.531 0.619 RESID 130 (Q): CB 29.373 29.373 31.328 -1.955 RESID 130 (Q): H 8.355 8.355 8.525 -0.170 RESID 131 (N): N 118.290 118.290 120.445 -2.155 RESID 131 (N): HA 4.632 4.632 5.088 -0.456 RESID 131 (N): CA 53.568 53.568 53.122 0.446 RESID 131 (N): H 8.252 8.252 8.535 -0.283 N HA C CA CB H RESID 4 (R): -0.632 -0.118 ----- -0.374 -0.379 -0.099 RESID 5 (A): -1.237 -0.176 ----- 0.340 -1.097 0.115 RESID 6 (S): -5.230 -0.172 ----- 0.541 0.082 -0.403 RESID 7 (V): -2.761 -0.325 ----- 0.829 -0.104 -0.471 RESID 8 (L): -2.552 0.148 ----- -0.650 0.973 0.029 RESID 9 (S): -1.210 0.066 ----- -0.607 0.195 0.204 RESID 10 (G): 0.451 ----- ----- 0.678 ----- 0.287 RESID 11 (G): 1.131 ----- ----- 0.307 ----- 0.964 RESID 12 (E): -2.403 -0.072 ----- 0.409 1.770 0.214 RESID 13 (L): -0.369 0.106 ----- -0.329 -0.818 -0.168 RESID 14 (D): -2.528 0.029 ----- -0.254 0.497 -0.292 RESID 15 (K): -4.784 -0.079 ----- -1.188 -0.155 -0.274 RESID 16 (W): 0.368 -0.100 ----- -0.493 1.538 0.108 RESID 17 (E): 11.497 0.328 ----- -2.034 0.333 -0.687 RESID 18 (K): -2.653 0.324 ----- -1.136 0.969 0.119 RESID 19 (I): 3.761 -0.322 ----- -0.569 0.520 -0.448 RESID 20 (R): 1.897 -0.031 ----- 1.343 -0.271 -0.350 RESID 21 (L): -0.871 -0.423 ----- 0.651 -0.457 0.086 RESID 22 (R): 4.474 0.192 ----- -0.637 0.034 1.255 RESID 23 (P): ----- -0.201 ----- -0.515 -0.762 ----- RESID 24 (G): 3.140 ----- ----- 1.025 ----- 0.941 RESID 25 (G): 0.052 ----- ----- -0.129 ----- 0.744 RESID 26 (K): -2.012 -0.249 ----- 0.687 1.195 0.220 RESID 27 (K): -2.214 -0.230 ----- 1.567 -0.338 -0.053 RESID 28 (Q): 1.310 0.513 ----- -0.703 3.767 0.069 RESID 29 (Y): 0.177 -0.759 ----- 2.141 -2.177 -0.669 RESID 30 (K): -2.587 0.336 ----- -0.297 2.308 1.431 RESID 31 (L): 4.329 0.086 ----- 0.767 -1.075 1.053 RESID 32 (K): -3.117 0.223 ----- -0.672 -0.284 -0.192 RESID 33 (H): 2.188 -0.078 ----- 3.444 2.252 0.312 RESID 34 (I): -1.155 -0.007 ----- -1.246 -0.676 0.362 RESID 35 (V): 2.622 -0.209 ----- 0.432 0.898 -0.755 RESID 36 (W): -2.423 0.057 ----- -0.220 -0.845 0.719 RESID 37 (A): 0.025 -0.252 ----- -0.144 -0.812 0.024 RESID 38 (S): -2.266 -0.043 ----- 0.916 -0.148 0.516 RESID 39 (R): -1.278 0.174 ----- -0.923 -0.191 0.079 RESID 40 (E): 1.588 0.088 ----- -0.703 0.775 0.835 RESID 41 (L): -3.118 -0.095 ----- 0.334 -1.834 -0.136 RESID 42 (E): -1.763 0.153 ----- 0.309 0.407 -0.304 RESID 43 (R): 0.428 0.068 ----- 0.099 -0.400 0.375 RESID 44 (F): -0.244 -0.029 ----- 0.719 1.030 -0.049 RESID 45 (A): -0.897 0.051 ----- 0.243 -0.803 0.217 RESID 46 (V): 0.489 -0.096 ----- 0.598 0.903 0.121 RESID 47 (N): -1.495 -0.083 ----- -2.248 0.088 -0.414 RESID 48 (P): ----- -0.203 ----- -0.474 -0.141 ----- RESID 49 (G): 0.377 ----- ----- 0.037 ----- -0.046 RESID 50 (L): 0.203 0.166 ----- 0.568 -0.188 0.278 RESID 51 (L): -4.896 0.070 ----- -0.291 0.614 -0.264 RESID 52 (E): -2.824 -0.191 ----- 1.476 0.875 -0.351 RESID 53 (T): 12.696 -0.009 ----- -1.617 1.658 -0.088 RESID 54 (S): -2.217 -0.095 ----- 0.426 -0.196 0.490 RESID 55 (E): -0.228 -0.225 ----- 1.147 -0.407 0.524 RESID 56 (G): 3.040 ----- ----- 0.642 ----- 0.353 RESID 57 (C): -1.030 -0.025 ----- 0.693 19.920 0.047 RESID 58 (R): 0.036 -0.208 ----- -0.070 -0.271 0.532 RESID 59 (Q): 2.649 -0.047 ----- 0.519 -0.270 0.089 RESID 60 (I): 0.643 -0.207 ----- 1.143 -0.255 0.641 RESID 61 (L): -0.955 -0.263 ----- 0.760 -0.667 -0.136 RESID 62 (G): -2.999 ----- ----- 0.380 ----- -0.567 RESID 63 (Q): 0.721 -0.130 ----- 0.275 -0.078 0.158 RESID 64 (L): -2.619 0.115 ----- -0.407 2.107 0.716 RESID 65 (Q): -0.745 -0.146 ----- 0.787 -0.628 -0.153 RESID 66 (P): ----- 0.041 ----- 1.057 -0.060 ----- RESID 67 (S): -1.633 0.221 ----- -0.228 0.996 0.300 RESID 68 (L): -0.504 0.023 ----- 0.050 0.358 -0.318 RESID 69 (Q): -2.219 0.024 ----- 0.104 -0.578 -0.187 RESID 70 (T): -4.876 -0.074 ----- -0.324 0.319 -0.163 RESID 71 (G): -2.082 ----- ----- 1.470 ----- 0.314 RESID 72 (S): 0.115 -0.087 ----- 0.534 -0.914 0.077 RESID 73 (E): 3.462 0.052 ----- -0.945 -0.308 0.056 RESID 74 (E): 0.775 -0.120 ----- 1.019 -0.245 0.810 RESID 75 (L): 1.049 0.081 ----- -0.072 -0.853 0.267 RESID 76 (R): -0.130 -0.117 ----- -0.556 -0.982 -0.488 RESID 77 (S): -1.846 0.106 ----- -0.152 -0.091 0.578 RESID 78 (L): 2.735 0.124 ----- 0.690 0.595 0.380 RESID 79 (Y): 0.909 -0.391 ----- 1.028 1.010 0.689 RESID 80 (N): -1.092 -0.153 ----- -1.504 -1.047 0.991 RESID 81 (T): -2.470 -0.271 ----- 0.482 -0.149 -0.163 RESID 82 (I): -0.324 -0.087 ----- -1.029 -0.936 -0.640 RESID 83 (A): 2.162 0.013 ----- 0.565 -0.141 1.313 RESID 84 (V): -1.343 -0.285 ----- 0.405 -0.513 0.261 RESID 85 (L): 1.121 -0.112 ----- -0.515 0.228 -0.065 RESID 86 (Y): -0.889 -0.181 ----- 1.095 0.027 0.537 RESID 87 (C): -0.655 -0.118 ----- 1.471 19.918 -0.785 RESID 88 (V): -0.267 0.138 ----- 0.534 0.415 0.872 RESID 89 (H): 4.597 0.366 ----- 0.204 -0.207 1.469 RESID 90 (Q): -0.826 0.067 ----- 1.093 2.603 0.594 RESID 91 (R): -1.670 0.160 ----- -0.268 -2.330 0.378 RESID 92 (I): 0.042 -0.145 ----- -0.513 0.268 0.346 RESID 93 (D): 0.794 -0.369 ----- 1.253 -1.613 0.096 RESID 94 (V): -4.609 0.038 ----- 0.123 0.613 -0.296 RESID 95 (K): -0.777 0.159 ----- -1.923 0.784 0.369 RESID 96 (D): -0.901 0.238 ----- 0.242 1.567 -0.299 RESID 97 (T): -4.144 -0.427 ----- -0.419 1.255 -0.970 RESID 98 (K): -1.204 -0.025 ----- -0.170 -0.146 -0.414 RESID 99 (E): 0.697 -0.077 ----- 0.484 0.519 -0.214 RESID 100 (A): -3.993 0.287 ----- 0.400 1.472 -0.198 RESID 101 (L): -0.517 -0.093 ----- 0.587 0.388 0.077 RESID 102 (D): 0.556 0.030 ----- -0.118 -1.040 0.947 RESID 103 (K): 1.029 0.056 ----- -1.093 -0.914 0.298 RESID 104 (I): 0.972 0.004 ----- -0.503 -0.343 0.635 RESID 105 (E): 0.631 0.013 ----- -0.326 3.077 0.118 RESID 106 (E): 0.131 0.054 ----- -0.202 -0.002 -0.373 RESID 107 (E): -0.692 0.046 ----- -0.094 0.312 0.099 RESID 108 (Q): 0.889 0.069 ----- -0.012 0.296 0.471 RESID 109 (N): 1.284 0.036 ----- -0.870 -0.192 0.395 RESID 110 (K): 0.984 0.093 ----- -0.250 0.280 0.439 RESID 111 (S): 2.706 -0.144 ----- 0.799 0.813 0.525 RESID 112 (K): 0.370 -0.216 ----- 0.794 -0.873 0.253 RESID 113 (K): 0.897 -0.017 ----- 0.022 0.241 0.201 RESID 114 (K): 3.534 0.123 ----- -1.452 0.318 -0.201 RESID 115 (A): 5.231 -0.191 ----- 0.923 0.808 0.869 RESID 116 (Q): 1.651 -0.248 ----- 0.582 ----- 0.590 RESID 117 (Q): 0.086 0.039 ----- -1.519 0.367 -0.304 RESID 118 (A): 4.106 -0.265 ----- 1.238 1.077 0.211 RESID 119 (A): 3.016 -0.073 ----- -0.439 -0.086 0.089 RESID 120 (A): 0.764 -0.145 ----- 0.478 -0.051 0.178 RESID 121 (D): 0.266 0.030 ----- 0.489 1.004 0.134 RESID 122 (T): 1.301 -0.083 ----- 0.043 -0.276 0.472 RESID 123 (G): 0.417 ----- ----- 0.926 ----- 0.020 RESID 124 (N): 0.291 0.032 ----- 2.020 -0.721 -0.181 RESID 125 (N): 3.155 -0.065 ----- 0.904 -1.951 0.151 RESID 126 (S): -1.392 -0.178 ----- 0.069 0.119 -0.217 RESID 127 (Q): -1.885 -0.247 ----- 0.596 -1.045 -0.093 RESID 128 (V): -0.857 -0.185 ----- -0.107 0.106 -0.474 RESID 129 (S): 0.528 -0.695 ----- 0.550 -1.990 -0.432 RESID 130 (Q): 0.277 -0.146 ----- 0.619 -1.955 -0.170 RESID 131 (N): -2.155 -0.456 ----- 0.446 ----- -0.283 DATA CS_STAT_INFO N RMS: 2.623 ppm Count: 126 Average Difference: 0.037 +/- 2.633 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 138 Average Difference: 0.027 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.874 ppm Count: 129 Average Difference: -0.151 +/- 0.864 ppm DATA CS_STAT_INFO CB RMS: 2.789 ppm Count: 118 Average Difference: -0.400 +/- 2.772 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 126 Average Difference: -0.142 +/- 0.475 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.842 123.842 125.082 -1.240 RESID 3 (A): HA 4.328 4.328 4.625 -0.297 RESID 3 (A): CA 52.537 52.537 52.146 0.391 RESID 3 (A): CB 17.251 17.251 19.260 -2.009 RESID 3 (A): H 8.183 8.183 8.113 0.070 RESID 4 (R): N 120.165 120.165 122.686 -2.521 RESID 4 (R): HA 4.256 4.256 4.399 -0.143 RESID 4 (R): CA 55.965 55.965 55.809 0.156 RESID 4 (R): CB 30.961 30.961 30.850 0.111 RESID 4 (R): H 8.429 8.429 8.254 0.175 RESID 5 (A): N 125.165 125.165 128.400 -3.235 RESID 5 (A): HA 4.282 4.282 3.969 0.313 RESID 5 (A): CA 52.371 52.371 52.367 0.004 RESID 5 (A): CB 19.672 19.672 17.686 1.986 RESID 5 (A): H 8.370 8.370 8.761 -0.391 RESID 6 (S): N 114.540 114.540 111.767 2.773 RESID 6 (S): HA 4.479 4.479 4.105 0.374 RESID 6 (S): CA 57.804 57.804 58.916 -1.112 RESID 6 (S): CB 64.034 64.034 63.658 0.376 RESID 6 (S): H 8.134 8.134 7.953 0.181 RESID 7 (V): N 121.415 121.415 119.178 2.237 RESID 7 (V): HA 3.617 3.617 4.064 -0.447 RESID 7 (V): CA 65.711 65.711 64.408 1.303 RESID 7 (V): CB 31.936 31.936 32.070 -0.134 RESID 7 (V): H 8.119 8.119 8.107 0.012 RESID 8 (L): N 115.478 115.478 117.761 -2.283 RESID 8 (L): HA 4.914 4.914 4.614 0.300 RESID 8 (L): CA 52.475 52.475 53.464 -0.989 RESID 8 (L): CB 44.314 44.314 43.047 1.267 RESID 8 (L): H 7.382 7.382 7.617 -0.235 RESID 9 (S): N 118.290 118.290 118.149 0.141 RESID 9 (S): HA 4.606 4.606 4.587 0.019 RESID 9 (S): CA 57.197 57.197 57.405 -0.208 RESID 9 (S): CB 65.426 65.426 65.175 0.251 RESID 9 (S): H 9.166 9.166 8.831 0.335 RESID 10 (G): N 109.228 109.228 108.605 0.623 RESID 10 (G): CA 47.674 47.674 46.964 0.710 RESID 10 (G): H 8.959 8.959 8.674 0.285 RESID 11 (G): N 111.102 111.102 109.901 1.201 RESID 11 (G): CA 46.661 46.661 46.498 0.163 RESID 11 (G): H 8.782 8.782 7.832 0.950 RESID 12 (E): N 120.165 120.165 122.060 -1.895 RESID 12 (E): HA 3.950 3.950 4.064 -0.114 RESID 12 (E): CA 59.096 59.096 58.711 0.385 RESID 12 (E): CB 31.290 31.290 29.563 1.727 RESID 12 (E): H 7.751 7.751 7.526 0.225 RESID 13 (L): N 121.415 121.415 121.943 -0.528 RESID 13 (L): HA 4.108 4.108 4.017 0.091 RESID 13 (L): CA 58.062 58.062 58.388 -0.326 RESID 13 (L): CB 40.936 40.936 41.836 -0.900 RESID 13 (L): H 8.340 8.340 8.421 -0.081 RESID 14 (D): N 116.415 116.415 118.978 -2.563 RESID 14 (D): HA 4.393 4.393 4.355 0.038 RESID 14 (D): CA 57.136 57.136 57.752 -0.616 RESID 14 (D): CB 41.086 41.086 40.439 0.647 RESID 14 (D): H 7.574 7.574 7.928 -0.354 RESID 15 (K): N 115.478 115.478 120.251 -4.773 RESID 15 (K): HA 4.046 4.046 4.095 -0.049 RESID 15 (K): CA 58.402 58.402 59.938 -1.536 RESID 15 (K): CB 32.359 32.359 32.531 -0.172 RESID 15 (K): H 7.117 7.117 7.382 -0.265 RESID 16 (W): N 121.693 121.693 121.455 0.238 RESID 16 (W): HA 4.025 4.025 4.123 -0.098 RESID 16 (W): CA 60.286 60.286 61.035 -0.750 RESID 16 (W): CB 31.113 31.113 29.474 1.639 RESID 16 (W): H 8.646 8.646 8.525 0.121 RESID 17 (E): N 127.710 127.710 115.496 12.214 RESID 17 (E): HA 4.691 4.691 4.462 0.229 RESID 17 (E): CA 56.769 56.769 58.536 -1.767 RESID 17 (E): CB 29.745 29.745 29.563 0.182 RESID 17 (E): H 7.571 7.571 8.165 -0.594 RESID 18 (K): N 115.790 115.790 118.482 -2.692 RESID 18 (K): HA 4.497 4.497 4.186 0.311 RESID 18 (K): CA 55.569 55.569 56.687 -1.118 RESID 18 (K): CB 33.939 33.939 33.238 0.701 RESID 18 (K): H 7.456 7.456 7.632 -0.176 RESID 19 (I): N 124.228 124.228 120.927 3.301 RESID 19 (I): HA 3.557 3.557 3.865 -0.308 RESID 19 (I): CA 63.120 63.120 63.548 -0.428 RESID 19 (I): CB 38.182 38.182 37.678 0.504 RESID 19 (I): H 7.633 7.633 8.096 -0.463 RESID 20 (R): N 125.790 125.790 123.661 2.129 RESID 20 (R): HA 4.428 4.428 4.591 -0.163 RESID 20 (R): CA 56.495 56.495 54.768 1.727 RESID 20 (R): CB 31.537 31.537 32.140 -0.603 RESID 20 (R): H 8.031 8.031 8.514 -0.483 RESID 21 (L): N 120.165 120.165 120.361 -0.196 RESID 21 (L): HA 3.431 3.431 3.858 -0.427 RESID 21 (L): CA 58.235 58.235 57.340 0.895 RESID 21 (L): CB 41.554 41.554 42.171 -0.617 RESID 21 (L): H 7.810 7.810 8.222 -0.412 RESID 22 (R): N 119.540 119.540 114.276 5.264 RESID 22 (R): HA 4.845 4.845 4.668 0.177 RESID 22 (R): CA 52.844 52.844 53.175 -0.331 RESID 22 (R): CB 31.617 31.617 29.792 1.825 RESID 22 (R): H 8.974 8.974 7.547 1.427 RESID 23 (P): HA 4.360 4.360 4.484 -0.124 RESID 23 (P): CA 63.436 63.436 64.347 -0.912 RESID 23 (P): CB 31.565 31.565 31.962 -0.397 RESID 24 (G): N 112.665 112.665 108.623 4.042 RESID 24 (G): CA 45.805 45.805 44.323 1.482 RESID 24 (G): H 9.138 9.138 8.136 1.002 RESID 25 (G): N 107.978 107.978 107.234 0.744 RESID 25 (G): CA 44.572 44.572 44.940 -0.368 RESID 25 (G): H 8.134 8.134 7.354 0.780 RESID 26 (K): N 117.665 117.665 119.804 -2.139 RESID 26 (K): HA 4.264 4.264 4.452 -0.188 RESID 26 (K): CA 56.853 56.853 56.340 0.513 RESID 26 (K): CB 34.056 34.056 32.947 1.109 RESID 26 (K): H 8.665 8.665 8.240 0.425 RESID 27 (K): N 117.925 117.925 120.539 -2.614 RESID 27 (K): HA 4.311 4.311 4.584 -0.273 RESID 27 (K): CA 57.211 57.211 55.115 2.096 RESID 27 (K): CB 33.878 33.878 35.245 -1.367 RESID 27 (K): H 7.817 7.817 7.739 0.078 RESID 28 (Q): N 122.978 122.978 119.366 3.612 RESID 28 (Q): HA 4.816 4.816 4.571 0.245 RESID 28 (Q): CA 54.473 54.473 54.293 0.180 RESID 28 (Q): CB 34.054 34.054 30.363 3.692 RESID 28 (Q): H 8.458 8.458 8.294 0.164 RESID 29 (Y): N 119.540 119.540 119.383 0.157 RESID 29 (Y): HA 3.732 3.732 4.524 -0.792 RESID 29 (Y): CA 61.010 61.010 58.761 2.249 RESID 29 (Y): CB 37.216 37.216 39.790 -2.574 RESID 29 (Y): H 7.824 7.824 8.603 -0.779 RESID 30 (K): N 117.978 117.978 121.006 -3.028 RESID 30 (K): HA 5.216 5.216 4.881 0.335 RESID 30 (K): CA 54.065 54.065 55.351 -1.286 RESID 30 (K): CB 38.588 38.588 36.376 2.212 RESID 30 (K): H 10.610 10.610 9.291 1.319 RESID 31 (L): N 128.602 128.602 125.216 3.386 RESID 31 (L): HA 4.181 4.181 4.138 0.043 RESID 31 (L): CA 59.234 59.234 58.293 0.941 RESID 31 (L): CB 41.002 41.002 41.799 -0.797 RESID 31 (L): H 9.991 9.991 8.787 1.204 RESID 32 (K): N 115.165 115.165 118.488 -3.323 RESID 32 (K): HA 4.145 4.145 3.950 0.195 RESID 32 (K): CA 59.097 59.097 59.370 -0.273 RESID 32 (K): CB 31.559 31.559 31.756 -0.197 RESID 32 (K): H 8.399 8.399 8.640 -0.241 RESID 33 (H): N 119.540 119.540 117.447 2.093 RESID 33 (H): HA 4.604 4.604 4.712 -0.108 RESID 33 (H): CA 62.891 62.891 59.531 3.360 RESID 33 (H): CB 32.784 32.784 30.657 2.127 RESID 33 (H): H 8.193 8.193 7.969 0.224 RESID 34 (I): N 119.540 119.540 120.731 -1.191 RESID 34 (I): HA 3.794 3.794 3.793 0.001 RESID 34 (I): CA 63.848 63.848 65.165 -1.317 RESID 34 (I): CB 36.979 36.979 37.653 -0.674 RESID 34 (I): H 7.898 7.898 7.550 0.348 RESID 35 (V): N 122.040 122.040 118.687 3.353 RESID 35 (V): HA 3.612 3.612 3.805 -0.194 RESID 35 (V): CA 66.746 66.746 66.542 0.204 RESID 35 (V): CB 32.142 32.142 31.345 0.797 RESID 35 (V): H 7.706 7.706 8.499 -0.793 RESID 36 (W): N 119.986 119.986 122.027 -2.041 RESID 36 (W): HA 4.233 4.233 4.232 0.001 RESID 36 (W): CA 62.110 62.110 61.891 0.219 RESID 36 (W): CB 28.412 28.412 29.418 -1.006 RESID 36 (W): H 8.452 8.452 7.640 0.812 RESID 37 (A): N 120.478 120.478 120.589 -0.111 RESID 37 (A): HA 3.392 3.392 3.577 -0.185 RESID 37 (A): CA 55.137 55.137 55.246 -0.109 RESID 37 (A): CB 17.430 17.430 18.194 -0.764 RESID 37 (A): H 8.311 8.311 8.409 -0.098 RESID 38 (S): N 111.415 111.415 113.626 -2.211 RESID 38 (S): HA 3.906 3.906 3.977 -0.071 RESID 38 (S): CA 62.801 62.801 62.942 -0.141 RESID 38 (S): CB 62.829 62.829 62.959 -0.130 RESID 38 (S): H 8.259 8.259 7.745 0.514 RESID 39 (R): N 119.852 119.852 121.048 -1.196 RESID 39 (R): HA 4.146 4.146 3.905 0.241 RESID 39 (R): CA 58.410 58.410 59.187 -0.777 RESID 39 (R): CB 30.008 30.008 30.109 -0.101 RESID 39 (R): H 7.559 7.559 7.587 -0.028 RESID 40 (E): N 121.102 121.102 119.249 1.853 RESID 40 (E): HA 3.787 3.787 3.693 0.094 RESID 40 (E): CA 58.281 58.281 58.578 -0.297 RESID 40 (E): CB 29.674 29.674 28.613 1.061 RESID 40 (E): H 8.222 8.222 7.385 0.837 RESID 41 (L): N 117.040 117.040 120.224 -3.184 RESID 41 (L): HA 3.960 3.960 4.050 -0.090 RESID 41 (L): CA 58.297 58.297 57.967 0.330 RESID 41 (L): CB 40.180 40.180 41.866 -1.686 RESID 41 (L): H 8.016 8.016 8.192 -0.176 RESID 42 (E): N 117.352 117.352 119.163 -1.811 RESID 42 (E): HA 4.127 4.127 3.981 0.146 RESID 42 (E): CA 59.571 59.571 59.404 0.167 RESID 42 (E): CB 29.665 29.665 29.169 0.496 RESID 42 (E): H 7.559 7.559 7.768 -0.209 RESID 43 (R): N 119.540 119.540 118.893 0.647 RESID 43 (R): HA 4.027 4.027 3.969 0.058 RESID 43 (R): CA 58.601 58.601 58.593 0.008 RESID 43 (R): CB 29.665 29.665 30.021 -0.356 RESID 43 (R): H 7.647 7.647 7.265 0.382 RESID 44 (F): N 117.665 117.665 117.908 -0.243 RESID 44 (F): HA 4.616 4.616 4.661 -0.045 RESID 44 (F): CA 57.425 57.425 56.426 0.999 RESID 44 (F): CB 39.154 39.154 38.156 0.998 RESID 44 (F): H 7.529 7.529 7.552 -0.023 RESID 45 (A): N 118.915 118.915 120.220 -1.305 RESID 45 (A): HA 4.015 4.015 3.939 0.076 RESID 45 (A): CA 53.414 53.414 53.310 0.104 RESID 45 (A): CB 16.281 16.281 16.993 -0.712 RESID 45 (A): H 7.928 7.928 7.728 0.200 RESID 46 (V): N 119.540 119.540 119.851 -0.311 RESID 46 (V): HA 4.095 4.095 4.197 -0.102 RESID 46 (V): CA 60.789 60.789 60.988 -0.199 RESID 46 (V): CB 33.420 33.420 33.142 0.279 RESID 46 (V): H 7.765 7.765 7.633 0.132 RESID 47 (N): N 125.790 125.790 126.326 -0.536 RESID 47 (N): HA 4.646 4.646 4.675 -0.029 RESID 47 (N): CA 50.997 50.997 52.417 -1.420 RESID 47 (N): CB 39.086 39.086 38.228 0.858 RESID 47 (N): H 8.399 8.399 8.819 -0.420 RESID 48 (P): HA 4.222 4.222 4.348 -0.126 RESID 48 (P): CA 64.314 64.314 64.476 -0.162 RESID 48 (P): CB 31.740 31.740 31.819 -0.079 RESID 49 (G): N 108.290 108.290 108.756 -0.466 RESID 49 (G): CA 46.530 46.530 46.665 -0.135 RESID 49 (G): H 8.620 8.620 7.780 0.840 RESID 50 (L): N 121.728 121.728 121.800 -0.072 RESID 50 (L): HA 4.137 4.137 3.959 0.178 RESID 50 (L): CA 57.299 57.299 56.808 0.491 RESID 50 (L): CB 41.563 41.563 41.618 -0.055 RESID 50 (L): H 7.765 7.765 8.196 -0.431 RESID 51 (L): N 112.040 112.040 117.098 -5.058 RESID 51 (L): HA 4.226 4.226 4.145 0.081 RESID 51 (L): CA 56.507 56.507 56.809 -0.302 RESID 51 (L): CB 42.490 42.490 42.049 0.441 RESID 51 (L): H 7.412 7.412 7.653 -0.241 RESID 52 (E): N 114.540 114.540 116.977 -2.437 RESID 52 (E): HA 4.055 4.055 4.223 -0.168 RESID 52 (E): CA 58.384 58.384 56.988 1.396 RESID 52 (E): CB 31.058 31.058 30.198 0.860 RESID 52 (E): H 7.500 7.500 7.843 -0.343 RESID 53 (T): N 122.978 122.978 110.330 12.648 RESID 53 (T): HA 4.402 4.402 4.328 0.074 RESID 53 (T): CA 58.306 58.306 60.244 -1.938 RESID 53 (T): CB 73.222 73.222 71.636 1.586 RESID 53 (T): H 7.235 7.235 7.262 -0.027 RESID 54 (S): N 119.228 119.228 121.183 -1.955 RESID 54 (S): HA 4.043 4.043 4.117 -0.074 RESID 54 (S): CA 62.657 62.657 61.526 1.131 RESID 54 (S): CB 62.562 62.562 62.930 -0.368 RESID 54 (S): H 9.313 9.313 8.828 0.485 RESID 55 (E): N 121.233 121.233 121.121 0.112 RESID 55 (E): HA 4.069 4.069 4.271 -0.202 RESID 55 (E): CA 59.675 59.675 59.359 0.316 RESID 55 (E): CB 28.999 28.999 29.384 -0.384 RESID 55 (E): H 8.975 8.975 8.549 0.426 RESID 56 (G): N 110.790 110.790 108.189 2.601 RESID 56 (G): CA 47.866 47.866 47.149 0.717 RESID 56 (G): H 8.517 8.517 8.097 0.420 RESID 57 (C): N 118.602 118.602 120.349 -1.747 RESID 57 (C): HA 4.024 4.024 4.039 -0.015 RESID 57 (C): CA 64.602 64.602 63.986 0.616 RESID 57 (C): CB 47.795 47.795 27.526 20.269 RESID 57 (C): H 8.134 8.134 7.856 0.278 RESID 58 (R): N 119.540 119.540 119.732 -0.192 RESID 58 (R): HA 3.550 3.550 3.752 -0.202 RESID 58 (R): CA 59.707 59.707 60.060 -0.353 RESID 58 (R): CB 29.449 29.449 30.004 -0.555 RESID 58 (R): H 8.488 8.488 7.803 0.685 RESID 59 (Q): N 119.852 119.852 117.235 2.617 RESID 59 (Q): HA 4.052 4.052 4.107 -0.055 RESID 59 (Q): CA 59.400 59.400 58.742 0.658 RESID 59 (Q): CB 28.234 28.234 28.401 -0.167 RESID 59 (Q): H 8.016 8.016 7.573 0.443 RESID 60 (I): N 120.790 120.790 120.573 0.217 RESID 60 (I): HA 3.612 3.612 3.750 -0.138 RESID 60 (I): CA 65.651 65.651 65.306 0.344 RESID 60 (I): CB 37.850 37.850 37.960 -0.110 RESID 60 (I): H 8.163 8.163 7.748 0.415 RESID 61 (L): N 118.915 118.915 119.488 -0.573 RESID 61 (L): HA 3.895 3.895 4.095 -0.200 RESID 61 (L): CA 58.654 58.654 57.984 0.670 RESID 61 (L): CB 40.776 40.776 41.255 -0.478 RESID 61 (L): H 8.370 8.370 8.791 -0.421 RESID 62 (G): N 104.332 104.332 106.618 -2.286 RESID 62 (G): CA 47.184 47.184 46.905 0.279 RESID 62 (G): H 7.883 7.883 8.026 -0.143 RESID 63 (Q): N 119.852 119.852 119.296 0.556 RESID 63 (Q): HA 4.148 4.148 4.260 -0.112 RESID 63 (Q): CA 57.873 57.873 57.723 0.150 RESID 63 (Q): CB 29.115 29.115 29.186 -0.071 RESID 63 (Q): H 7.795 7.795 7.550 0.245 RESID 64 (L): N 117.040 117.040 119.720 -2.680 RESID 64 (L): HA 4.258 4.258 4.080 0.178 RESID 64 (L): CA 56.183 56.183 56.696 -0.513 RESID 64 (L): CB 44.198 44.198 41.942 2.256 RESID 64 (L): H 8.252 8.252 7.650 0.602 RESID 65 (Q): N 118.915 118.915 119.497 -0.582 RESID 65 (Q): HA 3.779 3.779 3.775 0.004 RESID 65 (Q): CA 61.547 61.547 60.924 0.623 RESID 65 (Q): CB 25.864 25.864 26.869 -1.005 RESID 65 (Q): H 8.104 8.104 8.384 -0.280 RESID 66 (P): HA 4.383 4.383 4.330 0.053 RESID 66 (P): CA 65.917 65.917 64.961 0.956 RESID 66 (P): CB 31.099 31.099 31.189 -0.089 RESID 67 (S): N 111.415 111.415 113.294 -1.879 RESID 67 (S): HA 4.493 4.493 4.331 0.162 RESID 67 (S): CA 59.696 59.696 60.845 -1.149 RESID 67 (S): CB 64.031 64.031 63.377 0.654 RESID 67 (S): H 7.824 7.824 7.489 0.335 RESID 68 (L): N 121.102 121.102 121.950 -0.848 RESID 68 (L): HA 3.816 3.816 3.799 0.017 RESID 68 (L): CA 57.948 57.948 58.094 -0.146 RESID 68 (L): CB 41.769 41.769 41.332 0.437 RESID 68 (L): H 7.647 7.647 8.044 -0.397 RESID 69 (Q): N 116.415 116.415 118.405 -1.990 RESID 69 (Q): HA 4.069 4.069 4.063 0.006 RESID 69 (Q): CA 58.470 58.470 58.561 -0.091 RESID 69 (Q): CB 28.428 28.428 29.052 -0.624 RESID 69 (Q): H 8.060 8.060 8.377 -0.317 RESID 70 (T): N 106.728 106.728 109.199 -2.471 RESID 70 (T): HA 4.481 4.481 4.547 -0.066 RESID 70 (T): CA 61.291 61.291 60.958 0.333 RESID 70 (T): CB 69.415 69.415 69.462 -0.047 RESID 70 (T): H 7.515 7.515 7.663 -0.148 RESID 71 (G): N 109.540 109.540 110.315 -0.775 RESID 71 (G): CA 45.553 45.553 44.112 1.441 RESID 71 (G): H 7.692 7.692 7.480 0.212 RESID 72 (S): N 114.540 114.540 115.227 -0.687 RESID 72 (S): HA 4.625 4.625 4.683 -0.058 RESID 72 (S): CA 57.319 57.319 57.068 0.251 RESID 72 (S): CB 64.599 64.599 65.661 -1.062 RESID 72 (S): H 8.045 8.045 8.023 0.022 RESID 73 (E): N 124.228 124.228 120.735 3.493 RESID 73 (E): HA 4.087 4.087 4.095 -0.008 RESID 73 (E): CA 59.380 59.380 59.687 -0.307 RESID 73 (E): CB 29.302 29.302 29.446 -0.144 RESID 73 (E): H 9.092 9.092 9.045 0.047 RESID 74 (E): N 120.165 120.165 119.570 0.595 RESID 74 (E): HA 4.258 4.258 4.427 -0.169 RESID 74 (E): CA 60.306 60.306 59.637 0.669 RESID 74 (E): CB 29.462 29.462 29.700 -0.237 RESID 74 (E): H 8.665 8.665 7.905 0.760 RESID 75 (L): N 121.415 121.415 120.429 0.986 RESID 75 (L): HA 4.183 4.183 4.119 0.064 RESID 75 (L): CA 57.932 57.932 57.923 0.008 RESID 75 (L): CB 41.178 41.178 42.072 -0.894 RESID 75 (L): H 7.765 7.765 7.861 -0.096 RESID 76 (R): N 119.228 119.228 119.290 -0.062 RESID 76 (R): HA 3.933 3.933 4.056 -0.123 RESID 76 (R): CA 59.682 59.682 59.968 -0.286 RESID 76 (R): CB 29.197 29.197 30.359 -1.162 RESID 76 (R): H 7.868 7.868 8.488 -0.620 RESID 77 (S): N 114.228 114.228 116.601 -2.373 RESID 77 (S): HA 4.263 4.263 4.207 0.056 RESID 77 (S): CA 62.668 62.668 62.629 0.039 RESID 77 (S): CB 62.849 62.849 63.174 -0.325 RESID 77 (S): H 8.576 8.576 8.166 0.410 RESID 78 (L): N 125.790 125.790 122.930 2.860 RESID 78 (L): HA 4.421 4.421 4.319 0.102 RESID 78 (L): CA 58.962 58.962 57.931 1.031 RESID 78 (L): CB 41.918 41.918 41.283 0.635 RESID 78 (L): H 8.458 8.458 8.233 0.225 RESID 79 (Y): N 119.852 119.852 119.283 0.569 RESID 79 (Y): HA 3.661 3.661 4.039 -0.378 RESID 79 (Y): CA 62.802 62.802 61.988 0.814 RESID 79 (Y): CB 39.194 39.194 38.147 1.047 RESID 79 (Y): H 8.694 8.694 8.022 0.672 RESID 80 (N): N 117.040 117.040 117.828 -0.788 RESID 80 (N): HA 4.284 4.284 4.525 -0.241 RESID 80 (N): CA 55.787 55.787 56.398 -0.612 RESID 80 (N): CB 37.839 37.839 38.142 -0.302 RESID 80 (N): H 8.871 8.871 7.912 0.959 RESID 81 (T): N 115.790 115.790 118.832 -3.042 RESID 81 (T): HA 3.945 3.945 4.189 -0.244 RESID 81 (T): CA 67.855 67.855 67.736 0.119 RESID 81 (T): CB 69.140 69.140 69.021 0.119 RESID 81 (T): H 8.119 8.119 8.232 -0.113 RESID 82 (I): N 121.102 121.102 120.870 0.232 RESID 82 (I): HA 3.668 3.668 3.774 -0.106 RESID 82 (I): CA 64.520 64.520 65.521 -1.001 RESID 82 (I): CB 36.486 36.486 37.418 -0.932 RESID 82 (I): H 8.090 8.090 8.687 -0.597 RESID 83 (A): N 125.165 125.165 123.090 2.075 RESID 83 (A): HA 3.891 3.891 3.914 -0.023 RESID 83 (A): CA 55.855 55.855 55.249 0.606 RESID 83 (A): CB 17.841 17.841 18.037 -0.196 RESID 83 (A): H 8.782 8.782 7.377 1.405 RESID 84 (V): N 117.665 117.665 118.800 -1.135 RESID 84 (V): HA 3.328 3.328 3.615 -0.287 RESID 84 (V): CA 67.465 67.465 66.317 1.148 RESID 84 (V): CB 30.695 30.695 30.534 0.161 RESID 84 (V): H 7.795 7.795 7.695 0.100 RESID 85 (L): N 122.040 122.040 120.754 1.286 RESID 85 (L): HA 3.815 3.815 3.974 -0.159 RESID 85 (L): CA 58.310 58.310 58.677 -0.367 RESID 85 (L): CB 42.148 42.148 41.894 0.254 RESID 85 (L): H 8.163 8.163 8.135 0.028 RESID 86 (Y): N 118.915 118.915 120.237 -1.322 RESID 86 (Y): HA 3.912 3.912 4.106 -0.194 RESID 86 (Y): CA 62.818 62.818 62.141 0.677 RESID 86 (Y): CB 38.287 38.287 38.188 0.099 RESID 86 (Y): H 9.062 9.062 8.127 0.935 RESID 87 (C): N 116.102 116.102 116.296 -0.194 RESID 87 (C): HA 3.794 3.794 4.009 -0.215 RESID 87 (C): CA 65.966 65.966 64.019 1.947 RESID 87 (C): CB 46.557 46.557 26.285 20.272 RESID 87 (C): H 7.515 7.515 8.324 -0.809 RESID 88 (V): N 119.978 119.978 119.989 -0.011 RESID 88 (V): HA 3.878 3.878 3.729 0.149 RESID 88 (V): CA 66.421 66.421 66.018 0.403 RESID 88 (V): CB 31.587 31.587 31.473 0.115 RESID 88 (V): H 8.429 8.429 7.429 1.000 RESID 89 (H): N 118.915 118.915 115.949 2.966 RESID 89 (H): HA 4.875 4.875 4.610 0.265 RESID 89 (H): CA 57.120 57.120 57.633 -0.513 RESID 89 (H): CB 29.083 29.083 29.447 -0.364 RESID 89 (H): H 8.797 8.797 7.704 1.093 RESID 90 (Q): N 116.728 116.728 117.039 -0.311 RESID 90 (Q): HA 4.385 4.385 4.102 0.283 RESID 90 (Q): CA 55.289 55.289 57.738 -2.449 RESID 90 (Q): CB 30.952 30.952 30.138 0.814 RESID 90 (Q): H 7.986 7.986 8.119 -0.133 RESID 91 (R): N 115.165 115.165 115.320 -0.155 RESID 91 (R): HA 4.013 4.013 4.311 -0.298 RESID 91 (R): CA 57.183 57.183 56.128 1.055 RESID 91 (R): CB 26.049 26.049 31.001 -4.952 RESID 91 (R): H 7.883 7.883 7.743 0.140 RESID 92 (I): N 120.087 120.087 122.282 -2.195 RESID 92 (I): HA 3.985 3.985 4.124 -0.139 RESID 92 (I): CA 60.656 60.656 62.424 -1.768 RESID 92 (I): CB 38.930 38.930 38.286 0.644 RESID 92 (I): H 8.335 8.335 7.825 0.510 RESID 93 (D): N 129.228 129.228 127.198 2.030 RESID 93 (D): HA 4.485 4.485 4.708 -0.223 RESID 93 (D): CA 55.043 55.043 52.180 2.863 RESID 93 (D): CB 40.396 40.396 40.206 0.190 RESID 93 (D): H 8.620 8.620 8.558 0.062 RESID 94 (V): N 115.790 115.790 116.901 -1.111 RESID 94 (V): HA 4.633 4.633 3.946 0.688 RESID 94 (V): CA 59.120 59.120 62.807 -3.687 RESID 94 (V): CB 35.512 35.512 32.536 2.976 RESID 94 (V): H 7.751 7.751 7.263 0.488 RESID 95 (K): N 118.915 118.915 121.672 -2.757 RESID 95 (K): HA 4.393 4.393 4.210 0.183 RESID 95 (K): CA 56.671 56.671 58.208 -1.537 RESID 95 (K): CB 34.008 34.008 32.819 1.189 RESID 95 (K): H 9.239 9.239 8.604 0.635 RESID 96 (D): N 112.040 112.040 112.349 -0.309 RESID 96 (D): HA 5.562 5.562 5.290 0.272 RESID 96 (D): CA 52.829 52.829 52.031 0.798 RESID 96 (D): CB 44.604 44.604 43.369 1.235 RESID 96 (D): H 7.412 7.412 7.755 -0.343 RESID 97 (T): N 109.540 109.540 113.059 -3.519 RESID 97 (T): HA 3.661 3.661 4.114 -0.453 RESID 97 (T): CA 65.947 65.947 66.216 -0.269 RESID 97 (T): CB 70.285 70.285 69.160 1.125 RESID 97 (T): H 7.250 7.250 8.243 -0.993 RESID 98 (K): N 121.102 121.102 122.237 -1.135 RESID 98 (K): HA 3.945 3.945 4.019 -0.074 RESID 98 (K): CA 59.628 59.628 59.524 0.104 RESID 98 (K): CB 31.927 31.927 31.913 0.014 RESID 98 (K): H 7.868 7.868 8.059 -0.191 RESID 99 (E): N 119.228 119.228 118.421 0.807 RESID 99 (E): HA 4.077 4.077 4.195 -0.118 RESID 99 (E): CA 59.795 59.795 59.152 0.643 RESID 99 (E): CB 30.246 30.246 29.505 0.741 RESID 99 (E): H 8.384 8.384 8.475 -0.091 RESID 100 (A): N 118.915 118.915 123.164 -4.249 RESID 100 (A): HA 4.386 4.386 4.152 0.234 RESID 100 (A): CA 55.396 55.396 54.907 0.489 RESID 100 (A): CB 19.759 19.759 18.330 1.429 RESID 100 (A): H 7.382 7.382 7.442 -0.060 RESID 101 (L): N 117.978 117.978 118.268 -0.290 RESID 101 (L): HA 4.020 4.020 4.086 -0.066 RESID 101 (L): CA 57.975 57.975 57.593 0.382 RESID 101 (L): CB 41.493 41.493 41.147 0.346 RESID 101 (L): H 8.119 8.119 7.625 0.494 RESID 102 (D): N 120.478 120.478 119.817 0.661 RESID 102 (D): HA 4.367 4.367 4.413 -0.046 RESID 102 (D): CA 57.352 57.352 57.688 -0.336 RESID 102 (D): CB 39.722 39.722 40.722 -1.000 RESID 102 (D): H 8.679 8.679 7.608 1.071 RESID 103 (K): N 120.165 120.165 119.747 0.418 RESID 103 (K): HA 4.164 4.164 4.152 0.012 RESID 103 (K): CA 58.364 58.364 59.255 -0.891 RESID 103 (K): CB 31.532 31.532 32.587 -1.055 RESID 103 (K): H 8.207 8.207 7.982 0.225 RESID 104 (I): N 119.852 119.852 118.481 1.371 RESID 104 (I): HA 3.810 3.810 3.972 -0.162 RESID 104 (I): CA 64.608 64.608 64.211 0.397 RESID 104 (I): CB 37.434 37.434 38.046 -0.612 RESID 104 (I): H 8.163 8.163 7.649 0.514 RESID 105 (E): N 121.415 121.415 120.645 0.770 RESID 105 (E): HA 4.035 4.035 4.122 -0.087 RESID 105 (E): CA 59.634 59.634 59.492 0.142 RESID 105 (E): CB 32.756 32.756 29.568 3.188 RESID 105 (E): H 8.001 8.001 7.927 0.074 RESID 106 (E): N 119.228 119.228 119.729 -0.501 RESID 106 (E): HA 4.090 4.090 4.028 0.062 RESID 106 (E): CA 59.267 59.267 59.474 -0.207 RESID 106 (E): CB 29.597 29.597 29.573 0.024 RESID 106 (E): H 8.031 8.031 8.380 -0.349 RESID 107 (E): N 118.915 118.915 118.696 0.219 RESID 107 (E): HA 4.073 4.073 4.044 0.029 RESID 107 (E): CA 59.341 59.341 59.167 0.174 RESID 107 (E): CB 29.870 29.870 29.520 0.350 RESID 107 (E): H 8.016 8.016 7.787 0.229 RESID 108 (Q): N 118.290 118.290 118.972 -0.682 RESID 108 (Q): HA 4.147 4.147 4.102 0.045 RESID 108 (Q): CA 58.407 58.407 58.847 -0.440 RESID 108 (Q): CB 28.845 28.845 28.748 0.097 RESID 108 (Q): H 8.252 8.252 7.634 0.618 RESID 109 (N): N 118.290 118.290 118.391 -0.101 RESID 109 (N): HA 4.617 4.617 4.453 0.164 RESID 109 (N): CA 54.882 54.882 56.237 -1.355 RESID 109 (N): CB 38.525 38.525 38.621 -0.096 RESID 109 (N): H 8.252 8.252 7.856 0.396 RESID 110 (K): N 120.478 120.478 119.985 0.493 RESID 110 (K): HA 4.230 4.230 4.101 0.129 RESID 110 (K): CA 58.311 58.311 58.797 -0.485 RESID 110 (K): CB 32.691 32.691 32.349 0.342 RESID 110 (K): H 8.031 8.031 8.064 -0.033 RESID 111 (S): N 114.540 114.540 116.101 -1.561 RESID 111 (S): HA 4.368 4.368 4.102 0.266 RESID 111 (S): CA 59.764 59.764 61.937 -2.173 RESID 111 (S): CB 63.442 63.442 63.052 0.390 RESID 111 (S): H 8.031 8.031 7.814 0.217 RESID 112 (K): N 122.040 122.040 119.573 2.467 RESID 112 (K): HA 4.245 4.245 4.030 0.215 RESID 112 (K): CA 57.329 57.329 59.129 -1.800 RESID 112 (K): CB 32.775 32.775 32.466 0.309 RESID 112 (K): H 7.957 7.957 7.600 0.357 RESID 113 (K): N 120.790 120.790 118.650 2.140 RESID 113 (K): HA 4.150 4.150 4.143 0.008 RESID 113 (K): CA 59.134 59.134 58.903 0.231 RESID 113 (K): CB 32.766 32.766 32.557 0.209 RESID 113 (K): H 8.016 8.016 7.650 0.366 RESID 114 (K): N 121.728 121.728 119.199 2.529 RESID 114 (K): HA 4.263 4.263 4.140 0.123 RESID 114 (K): CA 57.185 57.185 58.743 -1.558 RESID 114 (K): CB 32.857 32.857 32.505 0.352 RESID 114 (K): H 8.119 8.119 7.794 0.325 RESID 115 (A): N 124.228 124.228 120.586 3.642 RESID 115 (A): HA 4.268 4.268 4.164 0.104 RESID 115 (A): CA 53.035 53.035 54.330 -1.295 RESID 115 (A): CB 19.038 19.038 18.842 0.196 RESID 115 (A): H 8.178 8.178 7.868 0.310 RESID 116 (Q): N 119.228 119.228 117.417 1.811 RESID 116 (Q): HA 4.248 4.248 4.290 -0.042 RESID 116 (Q): CA 56.549 56.549 56.188 0.361 RESID 116 (Q): H 8.237 8.237 7.543 0.694 RESID 117 (Q): N 120.478 120.478 115.102 5.376 RESID 117 (Q): HA 4.269 4.269 3.911 0.358 RESID 117 (Q): CA 56.324 56.324 57.267 -0.943 RESID 117 (Q): CB 29.606 29.606 27.102 2.504 RESID 117 (Q): H 8.266 8.266 8.352 -0.086 RESID 118 (A): N 124.852 124.852 118.715 6.137 RESID 118 (A): HA 4.276 4.276 4.418 -0.142 RESID 118 (A): CA 52.837 52.837 52.955 -0.118 RESID 118 (A): CB 19.062 19.062 18.942 0.120 RESID 118 (A): H 8.266 8.266 8.076 0.190 RESID 119 (A): N 122.978 122.978 122.685 0.293 RESID 119 (A): HA 4.294 4.294 4.300 -0.006 RESID 119 (A): CA 52.637 52.637 53.571 -0.934 RESID 119 (A): CB 19.201 19.201 18.602 0.598 RESID 119 (A): H 8.163 8.163 8.316 -0.153 RESID 120 (A): N 122.665 122.665 120.933 1.732 RESID 120 (A): HA 4.277 4.277 3.995 0.282 RESID 120 (A): CA 52.736 52.736 55.024 -2.288 RESID 120 (A): CB 19.167 19.167 18.408 0.759 RESID 120 (A): H 8.163 8.163 8.321 -0.158 RESID 121 (D): N 119.228 119.228 114.085 5.143 RESID 121 (D): HA 4.682 4.682 4.420 0.262 RESID 121 (D): CA 54.264 54.264 56.265 -2.001 RESID 121 (D): CB 41.128 41.128 40.414 0.714 RESID 121 (D): H 8.252 8.252 8.807 -0.555 RESID 122 (T): N 113.602 113.602 111.156 2.446 RESID 122 (T): HA 4.358 4.358 4.585 -0.227 RESID 122 (T): CA 61.971 61.971 60.474 1.497 RESID 122 (T): CB 69.586 69.586 68.259 1.327 RESID 122 (T): H 8.075 8.075 7.434 0.641 RESID 123 (G): N 110.478 110.478 113.312 -2.834 RESID 123 (G): CA 45.603 45.603 46.159 -0.556 RESID 123 (G): H 8.414 8.414 7.910 0.504 RESID 124 (N): N 118.602 118.602 120.254 -1.652 RESID 124 (N): HA 4.608 4.608 4.680 -0.072 RESID 124 (N): CA 54.733 54.733 53.593 1.140 RESID 124 (N): CB 38.538 38.538 39.147 -0.609 RESID 124 (N): H 8.266 8.266 8.149 0.117 RESID 125 (N): N 119.228 119.228 116.081 3.147 RESID 125 (N): HA 4.724 4.724 4.440 0.284 RESID 125 (N): CA 53.453 53.453 54.317 -0.864 RESID 125 (N): CB 38.813 38.813 38.572 0.241 RESID 125 (N): H 8.443 8.443 8.158 0.285 RESID 126 (S): N 115.790 115.790 115.724 0.066 RESID 126 (S): HA 4.388 4.388 4.704 -0.316 RESID 126 (S): CA 58.851 58.851 58.095 0.756 RESID 126 (S): CB 63.926 63.926 65.592 -1.666 RESID 126 (S): H 8.266 8.266 8.460 -0.194 RESID 127 (Q): N 121.728 121.728 125.747 -4.019 RESID 127 (Q): HA 4.323 4.323 4.510 -0.187 RESID 127 (Q): CA 56.223 56.223 54.920 1.302 RESID 127 (Q): CB 29.168 29.168 27.334 1.834 RESID 127 (Q): H 8.355 8.355 8.697 -0.342 RESID 128 (V): N 119.852 119.852 116.996 2.856 RESID 128 (V): HA 4.109 4.109 3.959 0.150 RESID 128 (V): CA 62.665 62.665 62.751 -0.086 RESID 128 (V): CB 32.769 32.769 32.401 0.367 RESID 128 (V): H 7.986 7.986 7.541 0.445 RESID 129 (S): N 117.978 117.978 116.063 1.915 RESID 129 (S): HA 4.136 4.136 4.608 -0.472 RESID 129 (S): CA 58.404 58.404 57.589 0.815 RESID 129 (S): CB 63.755 63.755 64.235 -0.480 RESID 129 (S): H 8.252 8.252 8.282 -0.030 RESID 130 (Q): N 121.728 121.728 120.488 1.240 RESID 130 (Q): HA 4.355 4.355 4.212 0.143 RESID 130 (Q): CA 56.150 56.150 56.657 -0.507 RESID 130 (Q): CB 29.373 29.373 29.185 0.188 RESID 130 (Q): H 8.355 8.355 8.390 -0.035 RESID 131 (N): N 118.290 118.290 116.923 1.367 RESID 131 (N): HA 4.632 4.632 4.293 0.339 RESID 131 (N): CA 53.568 53.568 53.980 -0.412 RESID 131 (N): H 8.252 8.252 8.428 -0.176 N HA C CA CB H RESID 4 (R): -2.521 -0.143 ----- 0.156 0.111 0.175 RESID 5 (A): -3.235 0.313 ----- 0.004 1.986 -0.391 RESID 6 (S): 2.773 0.374 ----- -1.112 0.376 0.181 RESID 7 (V): 2.237 -0.447 ----- 1.303 -0.134 0.012 RESID 8 (L): -2.283 0.300 ----- -0.989 1.267 -0.235 RESID 9 (S): 0.141 0.019 ----- -0.208 0.251 0.335 RESID 10 (G): 0.623 ----- ----- 0.710 ----- 0.285 RESID 11 (G): 1.201 ----- ----- 0.163 ----- 0.950 RESID 12 (E): -1.895 -0.114 ----- 0.385 1.727 0.225 RESID 13 (L): -0.528 0.091 ----- -0.326 -0.900 -0.081 RESID 14 (D): -2.563 0.038 ----- -0.616 0.647 -0.354 RESID 15 (K): -4.773 -0.049 ----- -1.536 -0.172 -0.265 RESID 16 (W): 0.238 -0.098 ----- -0.750 1.639 0.121 RESID 17 (E): 12.214 0.229 ----- -1.767 0.182 -0.594 RESID 18 (K): -2.692 0.311 ----- -1.118 0.701 -0.176 RESID 19 (I): 3.301 -0.308 ----- -0.428 0.504 -0.463 RESID 20 (R): 2.129 -0.163 ----- 1.727 -0.603 -0.483 RESID 21 (L): -0.196 -0.427 ----- 0.895 -0.617 -0.412 RESID 22 (R): 5.264 0.177 ----- -0.331 1.825 1.427 RESID 23 (P): ----- -0.124 ----- -0.912 -0.397 ----- RESID 24 (G): 4.042 ----- ----- 1.482 ----- 1.002 RESID 25 (G): 0.744 ----- ----- -0.368 ----- 0.780 RESID 26 (K): -2.139 -0.188 ----- 0.513 1.109 0.425 RESID 27 (K): -2.614 -0.273 ----- 2.096 -1.367 0.078 RESID 28 (Q): 3.612 0.245 ----- 0.180 3.692 0.164 RESID 29 (Y): 0.157 -0.792 ----- 2.249 -2.574 -0.779 RESID 30 (K): -3.028 0.335 ----- -1.286 2.212 1.319 RESID 31 (L): 3.386 0.043 ----- 0.941 -0.797 1.204 RESID 32 (K): -3.323 0.195 ----- -0.273 -0.197 -0.241 RESID 33 (H): 2.093 -0.108 ----- 3.360 2.127 0.224 RESID 34 (I): -1.191 0.001 ----- -1.317 -0.674 0.348 RESID 35 (V): 3.353 -0.194 ----- 0.204 0.797 -0.793 RESID 36 (W): -2.041 0.001 ----- 0.219 -1.006 0.812 RESID 37 (A): -0.111 -0.185 ----- -0.109 -0.764 -0.098 RESID 38 (S): -2.211 -0.071 ----- -0.141 -0.130 0.514 RESID 39 (R): -1.196 0.241 ----- -0.777 -0.101 -0.028 RESID 40 (E): 1.853 0.094 ----- -0.297 1.061 0.837 RESID 41 (L): -3.184 -0.090 ----- 0.330 -1.686 -0.176 RESID 42 (E): -1.811 0.146 ----- 0.167 0.496 -0.209 RESID 43 (R): 0.647 0.058 ----- 0.008 -0.356 0.382 RESID 44 (F): -0.243 -0.045 ----- 0.999 0.998 -0.023 RESID 45 (A): -1.305 0.076 ----- 0.104 -0.712 0.200 RESID 46 (V): -0.311 -0.102 ----- -0.199 0.279 0.132 RESID 47 (N): -0.536 -0.029 ----- -1.420 0.858 -0.420 RESID 48 (P): ----- -0.126 ----- -0.162 -0.079 ----- RESID 49 (G): -0.466 ----- ----- -0.135 ----- 0.840 RESID 50 (L): -0.072 0.178 ----- 0.491 -0.055 -0.431 RESID 51 (L): -5.058 0.081 ----- -0.302 0.441 -0.241 RESID 52 (E): -2.437 -0.168 ----- 1.396 0.860 -0.343 RESID 53 (T): 12.648 0.074 ----- -1.938 1.586 -0.027 RESID 54 (S): -1.955 -0.074 ----- 1.131 -0.368 0.485 RESID 55 (E): 0.112 -0.202 ----- 0.316 -0.384 0.426 RESID 56 (G): 2.601 ----- ----- 0.717 ----- 0.420 RESID 57 (C): -1.747 -0.015 ----- 0.616 20.269 0.278 RESID 58 (R): -0.192 -0.202 ----- -0.353 -0.555 0.685 RESID 59 (Q): 2.617 -0.055 ----- 0.658 -0.167 0.443 RESID 60 (I): 0.217 -0.138 ----- 0.344 -0.110 0.415 RESID 61 (L): -0.573 -0.200 ----- 0.670 -0.478 -0.421 RESID 62 (G): -2.286 ----- ----- 0.279 ----- -0.143 RESID 63 (Q): 0.556 -0.112 ----- 0.150 -0.071 0.245 RESID 64 (L): -2.680 0.178 ----- -0.513 2.256 0.602 RESID 65 (Q): -0.582 0.004 ----- 0.623 -1.005 -0.280 RESID 66 (P): ----- 0.053 ----- 0.956 -0.089 ----- RESID 67 (S): -1.879 0.162 ----- -1.149 0.654 0.335 RESID 68 (L): -0.848 0.017 ----- -0.146 0.437 -0.397 RESID 69 (Q): -1.990 0.006 ----- -0.091 -0.624 -0.317 RESID 70 (T): -2.471 -0.066 ----- 0.333 -0.047 -0.148 RESID 71 (G): -0.775 ----- ----- 1.441 ----- 0.212 RESID 72 (S): -0.687 -0.058 ----- 0.251 -1.062 0.022 RESID 73 (E): 3.493 -0.008 ----- -0.307 -0.144 0.047 RESID 74 (E): 0.595 -0.169 ----- 0.669 -0.237 0.760 RESID 75 (L): 0.986 0.064 ----- 0.008 -0.894 -0.096 RESID 76 (R): -0.062 -0.123 ----- -0.286 -1.162 -0.620 RESID 77 (S): -2.373 0.056 ----- 0.039 -0.325 0.410 RESID 78 (L): 2.860 0.102 ----- 1.031 0.635 0.225 RESID 79 (Y): 0.569 -0.378 ----- 0.814 1.047 0.672 RESID 80 (N): -0.788 -0.241 ----- -0.612 -0.302 0.959 RESID 81 (T): -3.042 -0.244 ----- 0.119 0.119 -0.113 RESID 82 (I): 0.232 -0.106 ----- -1.001 -0.932 -0.597 RESID 83 (A): 2.075 -0.023 ----- 0.606 -0.196 1.405 RESID 84 (V): -1.135 -0.287 ----- 1.148 0.161 0.100 RESID 85 (L): 1.286 -0.159 ----- -0.367 0.254 0.028 RESID 86 (Y): -1.322 -0.194 ----- 0.677 0.099 0.935 RESID 87 (C): -0.194 -0.215 ----- 1.947 20.272 -0.809 RESID 88 (V): -0.011 0.149 ----- 0.403 0.115 1.000 RESID 89 (H): 2.966 0.265 ----- -0.513 -0.364 1.093 RESID 90 (Q): -0.311 0.283 ----- -2.449 0.814 -0.133 RESID 91 (R): -0.155 -0.298 ----- 1.055 -4.952 0.140 RESID 92 (I): -2.195 -0.139 ----- -1.768 0.644 0.510 RESID 93 (D): 2.030 -0.223 ----- 2.863 0.190 0.062 RESID 94 (V): -1.111 0.688 ----- -3.687 2.976 0.488 RESID 95 (K): -2.757 0.183 ----- -1.537 1.189 0.635 RESID 96 (D): -0.309 0.272 ----- 0.798 1.235 -0.343 RESID 97 (T): -3.519 -0.453 ----- -0.269 1.125 -0.993 RESID 98 (K): -1.135 -0.074 ----- 0.104 0.014 -0.191 RESID 99 (E): 0.807 -0.118 ----- 0.643 0.741 -0.091 RESID 100 (A): -4.249 0.234 ----- 0.489 1.429 -0.060 RESID 101 (L): -0.290 -0.066 ----- 0.382 0.346 0.494 RESID 102 (D): 0.661 -0.046 ----- -0.336 -1.000 1.071 RESID 103 (K): 0.418 0.012 ----- -0.891 -1.055 0.225 RESID 104 (I): 1.371 -0.162 ----- 0.397 -0.612 0.514 RESID 105 (E): 0.770 -0.087 ----- 0.142 3.188 0.074 RESID 106 (E): -0.501 0.062 ----- -0.207 0.024 -0.349 RESID 107 (E): 0.219 0.029 ----- 0.174 0.350 0.229 RESID 108 (Q): -0.682 0.045 ----- -0.440 0.097 0.618 RESID 109 (N): -0.101 0.164 ----- -1.355 -0.096 0.396 RESID 110 (K): 0.493 0.129 ----- -0.485 0.342 -0.033 RESID 111 (S): -1.561 0.266 ----- -2.173 0.390 0.217 RESID 112 (K): 2.467 0.215 ----- -1.800 0.309 0.357 RESID 113 (K): 2.140 0.008 ----- 0.231 0.209 0.366 RESID 114 (K): 2.529 0.123 ----- -1.558 0.352 0.325 RESID 115 (A): 3.642 0.104 ----- -1.295 0.196 0.310 RESID 116 (Q): 1.811 -0.042 ----- 0.361 ----- 0.694 RESID 117 (Q): 5.376 0.358 ----- -0.943 2.504 -0.086 RESID 118 (A): 6.137 -0.142 ----- -0.118 0.120 0.190 RESID 119 (A): 0.293 -0.006 ----- -0.934 0.598 -0.153 RESID 120 (A): 1.732 0.282 ----- -2.288 0.759 -0.158 RESID 121 (D): 5.143 0.262 ----- -2.001 0.714 -0.555 RESID 122 (T): 2.446 -0.227 ----- 1.497 1.327 0.641 RESID 123 (G): -2.834 ----- ----- -0.556 ----- 0.504 RESID 124 (N): -1.652 -0.072 ----- 1.140 -0.609 0.117 RESID 125 (N): 3.147 0.284 ----- -0.864 0.241 0.285 RESID 126 (S): 0.066 -0.316 ----- 0.756 -1.666 -0.194 RESID 127 (Q): -4.019 -0.187 ----- 1.302 1.834 -0.342 RESID 128 (V): 2.856 0.150 ----- -0.086 0.367 0.445 RESID 129 (S): 1.915 -0.472 ----- 0.815 -0.480 -0.030 RESID 130 (Q): 1.240 0.143 ----- -0.507 0.188 -0.035 RESID 131 (N): 1.367 0.339 ----- -0.412 ----- -0.176 DATA CS_STAT_INFO N RMS: 2.720 ppm Count: 126 Average Difference: -0.196 +/- 2.724 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 138 Average Difference: -0.001 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.059 ppm Count: 129 Average Difference: 0.027 +/- 1.063 ppm DATA CS_STAT_INFO CB RMS: 2.875 ppm Count: 118 Average Difference: -0.538 +/- 2.836 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 126 Average Difference: -0.159 +/- 0.486 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.842 123.842 126.304 -2.462 RESID 3 (A): HA 4.328 4.328 4.565 -0.237 RESID 3 (A): CA 52.537 52.537 52.141 0.397 RESID 3 (A): CB 17.251 17.251 19.755 -2.504 RESID 3 (A): H 8.183 8.183 8.298 -0.115 RESID 4 (R): N 120.165 120.165 120.774 -0.609 RESID 4 (R): HA 4.256 4.256 4.626 -0.370 RESID 4 (R): CA 55.965 55.965 55.549 0.416 RESID 4 (R): CB 30.961 30.961 30.905 0.056 RESID 4 (R): H 8.429 8.429 8.303 0.126 RESID 5 (A): N 125.165 125.165 126.312 -1.147 RESID 5 (A): HA 4.282 4.282 4.619 -0.337 RESID 5 (A): CA 52.371 52.371 51.343 1.028 RESID 5 (A): CB 19.672 19.672 20.945 -1.273 RESID 5 (A): H 8.370 8.370 8.438 -0.068 RESID 6 (S): N 114.540 114.540 119.039 -4.499 RESID 6 (S): HA 4.479 4.479 4.689 -0.210 RESID 6 (S): CA 57.804 57.804 57.815 -0.011 RESID 6 (S): CB 64.034 64.034 62.783 1.250 RESID 6 (S): H 8.134 8.134 8.750 -0.616 RESID 7 (V): N 121.415 121.415 125.256 -3.841 RESID 7 (V): HA 3.617 3.617 3.934 -0.317 RESID 7 (V): CA 65.711 65.711 63.917 1.794 RESID 7 (V): CB 31.936 31.936 32.291 -0.355 RESID 7 (V): H 8.119 8.119 8.258 -0.139 RESID 8 (L): N 115.478 115.478 118.528 -3.050 RESID 8 (L): HA 4.914 4.914 4.801 0.113 RESID 8 (L): CA 52.475 52.475 53.251 -0.776 RESID 8 (L): CB 44.314 44.314 42.603 1.711 RESID 8 (L): H 7.382 7.382 7.609 -0.227 RESID 9 (S): N 118.290 118.290 120.070 -1.780 RESID 9 (S): HA 4.606 4.606 4.438 0.168 RESID 9 (S): CA 57.197 57.197 58.168 -0.971 RESID 9 (S): CB 65.426 65.426 64.802 0.624 RESID 9 (S): H 9.166 9.166 8.912 0.254 RESID 10 (G): N 109.228 109.228 108.578 0.650 RESID 10 (G): CA 47.674 47.674 47.086 0.588 RESID 10 (G): H 8.959 8.959 8.642 0.317 RESID 11 (G): N 111.102 111.102 109.786 1.316 RESID 11 (G): CA 46.661 46.661 46.465 0.196 RESID 11 (G): H 8.782 8.782 7.795 0.987 RESID 12 (E): N 120.165 120.165 122.054 -1.889 RESID 12 (E): HA 3.950 3.950 4.031 -0.081 RESID 12 (E): CA 59.096 59.096 58.572 0.524 RESID 12 (E): CB 31.290 31.290 29.442 1.848 RESID 12 (E): H 7.751 7.751 7.619 0.132 RESID 13 (L): N 121.415 121.415 121.765 -0.350 RESID 13 (L): HA 4.108 4.108 4.063 0.045 RESID 13 (L): CA 58.062 58.062 58.369 -0.307 RESID 13 (L): CB 40.936 40.936 41.953 -1.017 RESID 13 (L): H 8.340 8.340 8.328 0.012 RESID 14 (D): N 116.415 116.415 119.539 -3.124 RESID 14 (D): HA 4.393 4.393 4.314 0.079 RESID 14 (D): CA 57.136 57.136 58.432 -1.296 RESID 14 (D): CB 41.086 41.086 40.822 0.264 RESID 14 (D): H 7.574 7.574 7.850 -0.276 RESID 15 (K): N 115.478 115.478 120.002 -4.524 RESID 15 (K): HA 4.046 4.046 4.056 -0.010 RESID 15 (K): CA 58.402 58.402 59.412 -1.010 RESID 15 (K): CB 32.359 32.359 32.623 -0.264 RESID 15 (K): H 7.117 7.117 7.615 -0.498 RESID 16 (W): N 121.693 121.693 121.321 0.372 RESID 16 (W): HA 4.025 4.025 4.158 -0.133 RESID 16 (W): CA 60.286 60.286 60.666 -0.380 RESID 16 (W): CB 31.113 31.113 29.569 1.544 RESID 16 (W): H 8.646 8.646 8.138 0.508 RESID 17 (E): N 127.710 127.710 116.475 11.235 RESID 17 (E): HA 4.691 4.691 4.332 0.359 RESID 17 (E): CA 56.769 56.769 58.755 -1.986 RESID 17 (E): CB 29.745 29.745 29.480 0.265 RESID 17 (E): H 7.571 7.571 8.183 -0.612 RESID 18 (K): N 115.790 115.790 118.579 -2.789 RESID 18 (K): HA 4.497 4.497 4.370 0.127 RESID 18 (K): CA 55.569 55.569 58.161 -2.592 RESID 18 (K): CB 33.939 33.939 33.150 0.789 RESID 18 (K): H 7.456 7.456 7.208 0.248 RESID 19 (I): N 124.228 124.228 119.458 4.770 RESID 19 (I): HA 3.557 3.557 4.054 -0.497 RESID 19 (I): CA 63.120 63.120 63.493 -0.373 RESID 19 (I): CB 38.182 38.182 37.743 0.439 RESID 19 (I): H 7.633 7.633 7.994 -0.361 RESID 20 (R): N 125.790 125.790 123.755 2.035 RESID 20 (R): HA 4.428 4.428 4.461 -0.033 RESID 20 (R): CA 56.495 56.495 54.840 1.655 RESID 20 (R): CB 31.537 31.537 31.769 -0.232 RESID 20 (R): H 8.031 8.031 7.918 0.113 RESID 21 (L): N 120.165 120.165 121.167 -1.002 RESID 21 (L): HA 3.431 3.431 3.880 -0.449 RESID 21 (L): CA 58.235 58.235 57.060 1.175 RESID 21 (L): CB 41.554 41.554 41.856 -0.302 RESID 21 (L): H 7.810 7.810 7.742 0.068 RESID 22 (R): N 119.540 119.540 115.446 4.094 RESID 22 (R): HA 4.845 4.845 4.654 0.191 RESID 22 (R): CA 52.844 52.844 53.233 -0.390 RESID 22 (R): CB 31.617 31.617 31.950 -0.332 RESID 22 (R): H 8.974 8.974 7.527 1.447 RESID 23 (P): HA 4.360 4.360 4.585 -0.225 RESID 23 (P): CA 63.436 63.436 64.267 -0.831 RESID 23 (P): CB 31.565 31.565 32.334 -0.769 RESID 24 (G): N 112.665 112.665 106.206 6.459 RESID 24 (G): CA 45.805 45.805 44.758 1.047 RESID 24 (G): H 9.138 9.138 8.075 1.063 RESID 25 (G): N 107.978 107.978 107.682 0.296 RESID 25 (G): CA 44.572 44.572 44.682 -0.110 RESID 25 (G): H 8.134 8.134 7.719 0.415 RESID 26 (K): N 117.665 117.665 119.569 -1.904 RESID 26 (K): HA 4.264 4.264 4.392 -0.128 RESID 26 (K): CA 56.853 56.853 56.056 0.797 RESID 26 (K): CB 34.056 34.056 32.620 1.436 RESID 26 (K): H 8.665 8.665 8.556 0.109 RESID 27 (K): N 117.925 117.925 120.439 -2.514 RESID 27 (K): HA 4.311 4.311 4.555 -0.244 RESID 27 (K): CA 57.211 57.211 55.266 1.945 RESID 27 (K): CB 33.878 33.878 33.917 -0.039 RESID 27 (K): H 7.817 7.817 7.888 -0.071 RESID 28 (Q): N 122.978 122.978 122.615 0.363 RESID 28 (Q): HA 4.816 4.816 4.280 0.536 RESID 28 (Q): CA 54.473 54.473 55.419 -0.946 RESID 28 (Q): CB 34.054 34.054 29.752 4.302 RESID 28 (Q): H 8.458 8.458 8.491 -0.033 RESID 29 (Y): N 119.540 119.540 119.555 -0.015 RESID 29 (Y): HA 3.732 3.732 4.501 -0.769 RESID 29 (Y): CA 61.010 61.010 58.919 2.091 RESID 29 (Y): CB 37.216 37.216 39.316 -2.099 RESID 29 (Y): H 7.824 7.824 8.429 -0.605 RESID 30 (K): N 117.978 117.978 119.907 -1.929 RESID 30 (K): HA 5.216 5.216 4.887 0.329 RESID 30 (K): CA 54.065 54.065 54.613 -0.548 RESID 30 (K): CB 38.588 38.588 36.552 2.036 RESID 30 (K): H 10.610 10.610 9.198 1.412 RESID 31 (L): N 128.602 128.602 124.452 4.150 RESID 31 (L): HA 4.181 4.181 4.117 0.064 RESID 31 (L): CA 59.234 59.234 58.701 0.533 RESID 31 (L): CB 41.002 41.002 41.938 -0.936 RESID 31 (L): H 9.991 9.991 9.018 0.973 RESID 32 (K): N 115.165 115.165 118.618 -3.453 RESID 32 (K): HA 4.145 4.145 3.914 0.231 RESID 32 (K): CA 59.097 59.097 59.561 -0.464 RESID 32 (K): CB 31.559 31.559 31.891 -0.332 RESID 32 (K): H 8.399 8.399 8.584 -0.185 RESID 33 (H): N 119.540 119.540 116.898 2.642 RESID 33 (H): HA 4.604 4.604 4.688 -0.083 RESID 33 (H): CA 62.891 62.891 59.678 3.212 RESID 33 (H): CB 32.784 32.784 30.400 2.384 RESID 33 (H): H 8.193 8.193 7.890 0.303 RESID 34 (I): N 119.540 119.540 120.875 -1.335 RESID 34 (I): HA 3.794 3.794 3.896 -0.102 RESID 34 (I): CA 63.848 63.848 64.710 -0.862 RESID 34 (I): CB 36.979 36.979 37.653 -0.674 RESID 34 (I): H 7.898 7.898 7.509 0.389 RESID 35 (V): N 122.040 122.040 118.787 3.253 RESID 35 (V): HA 3.612 3.612 3.779 -0.167 RESID 35 (V): CA 66.746 66.746 66.881 -0.135 RESID 35 (V): CB 32.142 32.142 31.492 0.649 RESID 35 (V): H 7.706 7.706 8.486 -0.780 RESID 36 (W): N 119.986 119.986 122.991 -3.005 RESID 36 (W): HA 4.233 4.233 4.233 0.000 RESID 36 (W): CA 62.110 62.110 62.243 -0.133 RESID 36 (W): CB 28.412 28.412 29.189 -0.777 RESID 36 (W): H 8.452 8.452 7.929 0.523 RESID 37 (A): N 120.478 120.478 119.317 1.161 RESID 37 (A): HA 3.392 3.392 3.504 -0.112 RESID 37 (A): CA 55.137 55.137 54.871 0.266 RESID 37 (A): CB 17.430 17.430 18.129 -0.699 RESID 37 (A): H 8.311 8.311 8.362 -0.051 RESID 38 (S): N 111.415 111.415 113.346 -1.931 RESID 38 (S): HA 3.906 3.906 4.078 -0.172 RESID 38 (S): CA 62.801 62.801 61.736 1.065 RESID 38 (S): CB 62.829 62.829 63.005 -0.176 RESID 38 (S): H 8.259 8.259 7.663 0.596 RESID 39 (R): N 119.852 119.852 120.667 -0.815 RESID 39 (R): HA 4.146 4.146 4.063 0.083 RESID 39 (R): CA 58.410 58.410 58.937 -0.527 RESID 39 (R): CB 30.008 30.008 30.263 -0.255 RESID 39 (R): H 7.559 7.559 7.524 0.035 RESID 40 (E): N 121.102 121.102 119.554 1.548 RESID 40 (E): HA 3.787 3.787 3.915 -0.128 RESID 40 (E): CA 58.281 58.281 58.401 -0.120 RESID 40 (E): CB 29.674 29.674 28.870 0.804 RESID 40 (E): H 8.222 8.222 7.621 0.601 RESID 41 (L): N 117.040 117.040 120.366 -3.326 RESID 41 (L): HA 3.960 3.960 4.120 -0.160 RESID 41 (L): CA 58.297 58.297 57.871 0.426 RESID 41 (L): CB 40.180 40.180 41.949 -1.768 RESID 41 (L): H 8.016 8.016 7.796 0.220 RESID 42 (E): N 117.352 117.352 118.514 -1.162 RESID 42 (E): HA 4.127 4.127 3.999 0.128 RESID 42 (E): CA 59.571 59.571 59.165 0.406 RESID 42 (E): CB 29.665 29.665 29.087 0.578 RESID 42 (E): H 7.559 7.559 7.620 -0.061 RESID 43 (R): N 119.540 119.540 118.805 0.735 RESID 43 (R): HA 4.027 4.027 4.030 -0.003 RESID 43 (R): CA 58.601 58.601 57.935 0.666 RESID 43 (R): CB 29.665 29.665 30.042 -0.377 RESID 43 (R): H 7.647 7.647 7.263 0.384 RESID 44 (F): N 117.665 117.665 118.482 -0.817 RESID 44 (F): HA 4.616 4.616 4.621 -0.005 RESID 44 (F): CA 57.425 57.425 56.898 0.527 RESID 44 (F): CB 39.154 39.154 38.137 1.017 RESID 44 (F): H 7.529 7.529 7.656 -0.127 RESID 45 (A): N 118.915 118.915 119.327 -0.412 RESID 45 (A): HA 4.015 4.015 3.938 0.077 RESID 45 (A): CA 53.414 53.414 53.281 0.133 RESID 45 (A): CB 16.281 16.281 16.848 -0.567 RESID 45 (A): H 7.928 7.928 7.664 0.264 RESID 46 (V): N 119.540 119.540 118.503 1.037 RESID 46 (V): HA 4.095 4.095 4.158 -0.063 RESID 46 (V): CA 60.789 60.789 61.021 -0.232 RESID 46 (V): CB 33.420 33.420 33.270 0.150 RESID 46 (V): H 7.765 7.765 7.630 0.135 RESID 47 (N): N 125.790 125.790 127.223 -1.433 RESID 47 (N): HA 4.646 4.646 4.718 -0.072 RESID 47 (N): CA 50.997 50.997 52.216 -1.219 RESID 47 (N): CB 39.086 39.086 38.344 0.742 RESID 47 (N): H 8.399 8.399 8.868 -0.469 RESID 48 (P): HA 4.222 4.222 4.422 -0.200 RESID 48 (P): CA 64.314 64.314 64.690 -0.376 RESID 48 (P): CB 31.740 31.740 31.935 -0.195 RESID 49 (G): N 108.290 108.290 107.541 0.749 RESID 49 (G): CA 46.530 46.530 46.245 0.285 RESID 49 (G): H 8.620 8.620 8.642 -0.022 RESID 50 (L): N 121.728 121.728 121.730 -0.002 RESID 50 (L): HA 4.137 4.137 4.120 0.017 RESID 50 (L): CA 57.299 57.299 56.110 1.189 RESID 50 (L): CB 41.563 41.563 41.920 -0.357 RESID 50 (L): H 7.765 7.765 7.525 0.240 RESID 51 (L): N 112.040 112.040 117.882 -5.842 RESID 51 (L): HA 4.226 4.226 4.136 0.090 RESID 51 (L): CA 56.507 56.507 57.096 -0.589 RESID 51 (L): CB 42.490 42.490 41.989 0.502 RESID 51 (L): H 7.412 7.412 7.608 -0.196 RESID 52 (E): N 114.540 114.540 113.675 0.865 RESID 52 (E): HA 4.055 4.055 4.360 -0.305 RESID 52 (E): CA 58.384 58.384 55.199 3.185 RESID 52 (E): CB 31.058 31.058 29.520 1.538 RESID 52 (E): H 7.500 7.500 7.512 -0.012 RESID 53 (T): N 122.978 122.978 111.386 11.592 RESID 53 (T): HA 4.402 4.402 4.552 -0.150 RESID 53 (T): CA 58.306 58.306 60.715 -2.409 RESID 53 (T): CB 73.222 73.222 71.850 1.371 RESID 53 (T): H 7.235 7.235 7.656 -0.421 RESID 54 (S): N 119.228 119.228 121.613 -2.385 RESID 54 (S): HA 4.043 4.043 4.309 -0.266 RESID 54 (S): CA 62.657 62.657 61.414 1.243 RESID 54 (S): CB 62.562 62.562 62.812 -0.250 RESID 54 (S): H 9.313 9.313 8.900 0.413 RESID 55 (E): N 121.233 121.233 121.081 0.152 RESID 55 (E): HA 4.069 4.069 4.415 -0.346 RESID 55 (E): CA 59.675 59.675 58.446 1.229 RESID 55 (E): CB 28.999 28.999 29.722 -0.723 RESID 55 (E): H 8.975 8.975 8.471 0.504 RESID 56 (G): N 110.790 110.790 108.413 2.377 RESID 56 (G): CA 47.866 47.866 47.220 0.646 RESID 56 (G): H 8.517 8.517 8.221 0.296 RESID 57 (C): N 118.602 118.602 119.081 -0.479 RESID 57 (C): HA 4.024 4.024 4.060 -0.036 RESID 57 (C): CA 64.602 64.602 63.265 1.337 RESID 57 (C): CB 47.795 47.795 27.842 19.953 RESID 57 (C): H 8.134 8.134 8.508 -0.374 RESID 58 (R): N 119.540 119.540 119.468 0.072 RESID 58 (R): HA 3.550 3.550 3.463 0.087 RESID 58 (R): CA 59.707 59.707 59.013 0.695 RESID 58 (R): CB 29.449 29.449 29.901 -0.452 RESID 58 (R): H 8.488 8.488 7.547 0.941 RESID 59 (Q): N 119.852 119.852 119.410 0.442 RESID 59 (Q): HA 4.052 4.052 3.989 0.063 RESID 59 (Q): CA 59.400 59.400 59.029 0.371 RESID 59 (Q): CB 28.234 28.234 28.636 -0.402 RESID 59 (Q): H 8.016 8.016 7.608 0.408 RESID 60 (I): N 120.790 120.790 119.374 1.416 RESID 60 (I): HA 3.612 3.612 3.727 -0.115 RESID 60 (I): CA 65.651 65.651 65.309 0.342 RESID 60 (I): CB 37.850 37.850 37.885 -0.035 RESID 60 (I): H 8.163 8.163 8.186 -0.023 RESID 61 (L): N 118.915 118.915 119.025 -0.110 RESID 61 (L): HA 3.895 3.895 4.258 -0.363 RESID 61 (L): CA 58.654 58.654 57.272 1.382 RESID 61 (L): CB 40.776 40.776 41.410 -0.634 RESID 61 (L): H 8.370 8.370 7.349 1.021 RESID 62 (G): N 104.332 104.332 107.685 -3.353 RESID 62 (G): CA 47.184 47.184 46.804 0.380 RESID 62 (G): H 7.883 7.883 7.970 -0.087 RESID 63 (Q): N 119.852 119.852 118.867 0.985 RESID 63 (Q): HA 4.148 4.148 4.205 -0.057 RESID 63 (Q): CA 57.873 57.873 58.056 -0.183 RESID 63 (Q): CB 29.115 29.115 29.343 -0.228 RESID 63 (Q): H 7.795 7.795 7.700 0.095 RESID 64 (L): N 117.040 117.040 118.683 -1.643 RESID 64 (L): HA 4.258 4.258 4.135 0.123 RESID 64 (L): CA 56.183 56.183 55.992 0.191 RESID 64 (L): CB 44.198 44.198 41.945 2.253 RESID 64 (L): H 8.252 8.252 7.335 0.917 RESID 65 (Q): N 118.915 118.915 118.077 0.838 RESID 65 (Q): HA 3.779 3.779 3.678 0.101 RESID 65 (Q): CA 61.547 61.547 59.548 1.999 RESID 65 (Q): CB 25.864 25.864 27.726 -1.862 RESID 65 (Q): H 8.104 8.104 7.881 0.223 RESID 66 (P): HA 4.383 4.383 4.300 0.083 RESID 66 (P): CA 65.917 65.917 64.547 1.370 RESID 66 (P): CB 31.099 31.099 31.306 -0.207 RESID 67 (S): N 111.415 111.415 112.259 -0.844 RESID 67 (S): HA 4.493 4.493 4.626 -0.133 RESID 67 (S): CA 59.696 59.696 57.859 1.837 RESID 67 (S): CB 64.031 64.031 62.962 1.069 RESID 67 (S): H 7.824 7.824 7.694 0.130 RESID 68 (L): N 121.102 121.102 122.011 -0.909 RESID 68 (L): HA 3.816 3.816 3.951 -0.135 RESID 68 (L): CA 57.948 57.948 57.453 0.495 RESID 68 (L): CB 41.769 41.769 41.832 -0.063 RESID 68 (L): H 7.647 7.647 7.236 0.411 RESID 69 (Q): N 116.415 116.415 117.965 -1.550 RESID 69 (Q): HA 4.069 4.069 4.098 -0.029 RESID 69 (Q): CA 58.470 58.470 57.941 0.529 RESID 69 (Q): CB 28.428 28.428 28.988 -0.560 RESID 69 (Q): H 8.060 8.060 8.409 -0.349 RESID 70 (T): N 106.728 106.728 112.935 -6.207 RESID 70 (T): HA 4.481 4.481 4.451 0.030 RESID 70 (T): CA 61.291 61.291 62.074 -0.783 RESID 70 (T): CB 69.415 69.415 68.499 0.916 RESID 70 (T): H 7.515 7.515 8.060 -0.545 RESID 71 (G): N 109.540 109.540 109.975 -0.435 RESID 71 (G): CA 45.553 45.553 43.886 1.667 RESID 71 (G): H 7.692 7.692 7.296 0.396 RESID 72 (S): N 114.540 114.540 116.939 -2.399 RESID 72 (S): HA 4.625 4.625 4.593 0.032 RESID 72 (S): CA 57.319 57.319 57.484 -0.165 RESID 72 (S): CB 64.599 64.599 65.166 -0.567 RESID 72 (S): H 8.045 8.045 8.157 -0.112 RESID 73 (E): N 124.228 124.228 120.765 3.463 RESID 73 (E): HA 4.087 4.087 4.088 -0.001 RESID 73 (E): CA 59.380 59.380 59.696 -0.316 RESID 73 (E): CB 29.302 29.302 29.571 -0.269 RESID 73 (E): H 9.092 9.092 8.926 0.166 RESID 74 (E): N 120.165 120.165 118.706 1.459 RESID 74 (E): HA 4.258 4.258 4.377 -0.119 RESID 74 (E): CA 60.306 60.306 58.921 1.385 RESID 74 (E): CB 29.462 29.462 29.614 -0.152 RESID 74 (E): H 8.665 8.665 7.819 0.846 RESID 75 (L): N 121.415 121.415 120.241 1.174 RESID 75 (L): HA 4.183 4.183 4.125 0.058 RESID 75 (L): CA 57.932 57.932 57.726 0.206 RESID 75 (L): CB 41.178 41.178 41.971 -0.792 RESID 75 (L): H 7.765 7.765 7.866 -0.101 RESID 76 (R): N 119.228 119.228 119.831 -0.603 RESID 76 (R): HA 3.933 3.933 4.074 -0.141 RESID 76 (R): CA 59.682 59.682 60.056 -0.374 RESID 76 (R): CB 29.197 29.197 30.066 -0.869 RESID 76 (R): H 7.868 7.868 7.921 -0.053 RESID 77 (S): N 114.228 114.228 115.741 -1.513 RESID 77 (S): HA 4.263 4.263 4.219 0.044 RESID 77 (S): CA 62.668 62.668 62.285 0.383 RESID 77 (S): CB 62.849 62.849 63.073 -0.224 RESID 77 (S): H 8.576 8.576 7.988 0.588 RESID 78 (L): N 125.790 125.790 123.753 2.037 RESID 78 (L): HA 4.421 4.421 4.323 0.098 RESID 78 (L): CA 58.962 58.962 58.179 0.783 RESID 78 (L): CB 41.918 41.918 41.933 -0.015 RESID 78 (L): H 8.458 8.458 7.909 0.549 RESID 79 (Y): N 119.852 119.852 119.570 0.282 RESID 79 (Y): HA 3.661 3.661 4.055 -0.394 RESID 79 (Y): CA 62.802 62.802 61.485 1.317 RESID 79 (Y): CB 39.194 39.194 38.418 0.776 RESID 79 (Y): H 8.694 8.694 8.280 0.414 RESID 80 (N): N 117.040 117.040 117.132 -0.092 RESID 80 (N): HA 4.284 4.284 4.502 -0.218 RESID 80 (N): CA 55.787 55.787 56.431 -0.645 RESID 80 (N): CB 37.839 37.839 38.338 -0.499 RESID 80 (N): H 8.871 8.871 8.624 0.247 RESID 81 (T): N 115.790 115.790 118.958 -3.168 RESID 81 (T): HA 3.945 3.945 4.339 -0.394 RESID 81 (T): CA 67.855 67.855 67.143 0.712 RESID 81 (T): CB 69.140 69.140 69.258 -0.118 RESID 81 (T): H 8.119 8.119 8.119 -0.000 RESID 82 (I): N 121.102 121.102 121.053 0.049 RESID 82 (I): HA 3.668 3.668 3.784 -0.116 RESID 82 (I): CA 64.520 64.520 65.740 -1.220 RESID 82 (I): CB 36.486 36.486 37.452 -0.966 RESID 82 (I): H 8.090 8.090 8.691 -0.601 RESID 83 (A): N 125.165 125.165 121.825 3.340 RESID 83 (A): HA 3.891 3.891 3.969 -0.078 RESID 83 (A): CA 55.855 55.855 55.093 0.762 RESID 83 (A): CB 17.841 17.841 17.851 -0.010 RESID 83 (A): H 8.782 8.782 7.489 1.294 RESID 84 (V): N 117.665 117.665 119.000 -1.335 RESID 84 (V): HA 3.328 3.328 3.637 -0.309 RESID 84 (V): CA 67.465 67.465 65.833 1.632 RESID 84 (V): CB 30.695 30.695 31.590 -0.895 RESID 84 (V): H 7.795 7.795 7.640 0.155 RESID 85 (L): N 122.040 122.040 121.361 0.679 RESID 85 (L): HA 3.815 3.815 3.994 -0.179 RESID 85 (L): CA 58.310 58.310 57.563 0.747 RESID 85 (L): CB 42.148 42.148 41.859 0.289 RESID 85 (L): H 8.163 8.163 8.066 0.097 RESID 86 (Y): N 118.915 118.915 120.400 -1.485 RESID 86 (Y): HA 3.912 3.912 4.067 -0.155 RESID 86 (Y): CA 62.818 62.818 61.396 1.422 RESID 86 (Y): CB 38.287 38.287 38.110 0.177 RESID 86 (Y): H 9.062 9.062 8.317 0.745 RESID 87 (C): N 116.102 116.102 115.535 0.567 RESID 87 (C): HA 3.794 3.794 3.798 -0.004 RESID 87 (C): CA 65.966 65.966 63.189 2.777 RESID 87 (C): CB 46.557 46.557 26.168 20.390 RESID 87 (C): H 7.515 7.515 7.801 -0.286 RESID 88 (V): N 119.978 119.978 117.574 2.404 RESID 88 (V): HA 3.878 3.878 3.760 0.118 RESID 88 (V): CA 66.421 66.421 65.585 0.836 RESID 88 (V): CB 31.587 31.587 31.828 -0.241 RESID 88 (V): H 8.429 8.429 7.018 1.411 RESID 89 (H): N 118.915 118.915 115.672 3.243 RESID 89 (H): HA 4.875 4.875 4.586 0.289 RESID 89 (H): CA 57.120 57.120 56.365 0.755 RESID 89 (H): CB 29.083 29.083 29.134 -0.051 RESID 89 (H): H 8.797 8.797 7.442 1.355 RESID 90 (Q): N 116.728 116.728 118.181 -1.453 RESID 90 (Q): HA 4.385 4.385 4.269 0.116 RESID 90 (Q): CA 55.289 55.289 57.133 -1.844 RESID 90 (Q): CB 30.952 30.952 30.069 0.883 RESID 90 (Q): H 7.986 7.986 7.612 0.374 RESID 91 (R): N 115.165 115.165 115.749 -0.584 RESID 91 (R): HA 4.013 4.013 4.341 -0.328 RESID 91 (R): CA 57.183 57.183 56.066 1.117 RESID 91 (R): CB 26.049 26.049 32.390 -6.341 RESID 91 (R): H 7.883 7.883 7.622 0.261 RESID 92 (I): N 120.087 120.087 123.509 -3.422 RESID 92 (I): HA 3.985 3.985 3.979 0.006 RESID 92 (I): CA 60.656 60.656 62.571 -1.915 RESID 92 (I): CB 38.930 38.930 38.422 0.508 RESID 92 (I): H 8.335 8.335 8.033 0.302 RESID 93 (D): N 129.228 129.228 127.416 1.812 RESID 93 (D): HA 4.485 4.485 4.690 -0.205 RESID 93 (D): CA 55.043 55.043 52.307 2.736 RESID 93 (D): CB 40.396 40.396 39.286 1.110 RESID 93 (D): H 8.620 8.620 8.372 0.248 RESID 94 (V): N 115.790 115.790 114.370 1.420 RESID 94 (V): HA 4.633 4.633 4.118 0.515 RESID 94 (V): CA 59.120 59.120 61.761 -2.641 RESID 94 (V): CB 35.512 35.512 32.547 2.965 RESID 94 (V): H 7.751 7.751 7.597 0.154 RESID 95 (K): N 118.915 118.915 120.753 -1.838 RESID 95 (K): HA 4.393 4.393 4.242 0.151 RESID 95 (K): CA 56.671 56.671 58.257 -1.586 RESID 95 (K): CB 34.008 34.008 33.134 0.874 RESID 95 (K): H 9.239 9.239 8.901 0.338 RESID 96 (D): N 112.040 112.040 113.002 -0.962 RESID 96 (D): HA 5.562 5.562 5.207 0.355 RESID 96 (D): CA 52.829 52.829 52.646 0.183 RESID 96 (D): CB 44.604 44.604 42.888 1.716 RESID 96 (D): H 7.412 7.412 7.633 -0.221 RESID 97 (T): N 109.540 109.540 113.777 -4.237 RESID 97 (T): HA 3.661 3.661 4.045 -0.384 RESID 97 (T): CA 65.947 65.947 66.340 -0.393 RESID 97 (T): CB 70.285 70.285 69.063 1.222 RESID 97 (T): H 7.250 7.250 8.178 -0.927 RESID 98 (K): N 121.102 121.102 122.149 -1.047 RESID 98 (K): HA 3.945 3.945 3.934 0.011 RESID 98 (K): CA 59.628 59.628 59.549 0.079 RESID 98 (K): CB 31.927 31.927 31.836 0.091 RESID 98 (K): H 7.868 7.868 8.362 -0.494 RESID 99 (E): N 119.228 119.228 118.007 1.221 RESID 99 (E): HA 4.077 4.077 4.116 -0.039 RESID 99 (E): CA 59.795 59.795 59.380 0.415 RESID 99 (E): CB 30.246 30.246 29.547 0.699 RESID 99 (E): H 8.384 8.384 8.514 -0.130 RESID 100 (A): N 118.915 118.915 122.357 -3.442 RESID 100 (A): HA 4.386 4.386 4.138 0.248 RESID 100 (A): CA 55.396 55.396 54.849 0.547 RESID 100 (A): CB 19.759 19.759 18.394 1.365 RESID 100 (A): H 7.382 7.382 7.439 -0.057 RESID 101 (L): N 117.978 117.978 118.106 -0.128 RESID 101 (L): HA 4.020 4.020 4.025 -0.005 RESID 101 (L): CA 57.975 57.975 57.784 0.191 RESID 101 (L): CB 41.493 41.493 41.990 -0.497 RESID 101 (L): H 8.119 8.119 7.796 0.323 RESID 102 (D): N 120.478 120.478 120.176 0.302 RESID 102 (D): HA 4.367 4.367 4.457 -0.090 RESID 102 (D): CA 57.352 57.352 58.032 -0.680 RESID 102 (D): CB 39.722 39.722 41.140 -1.418 RESID 102 (D): H 8.679 8.679 7.698 0.981 RESID 103 (K): N 120.165 120.165 119.451 0.714 RESID 103 (K): HA 4.164 4.164 4.078 0.086 RESID 103 (K): CA 58.364 58.364 59.476 -1.112 RESID 103 (K): CB 31.532 31.532 32.471 -0.939 RESID 103 (K): H 8.207 8.207 8.204 0.003 RESID 104 (I): N 119.852 119.852 118.497 1.355 RESID 104 (I): HA 3.810 3.810 3.862 -0.052 RESID 104 (I): CA 64.608 64.608 64.885 -0.277 RESID 104 (I): CB 37.434 37.434 37.981 -0.547 RESID 104 (I): H 8.163 8.163 7.583 0.580 RESID 105 (E): N 121.415 121.415 120.751 0.664 RESID 105 (E): HA 4.035 4.035 3.955 0.080 RESID 105 (E): CA 59.634 59.634 59.736 -0.102 RESID 105 (E): CB 32.756 32.756 29.599 3.157 RESID 105 (E): H 8.001 8.001 7.824 0.177 RESID 106 (E): N 119.228 119.228 119.936 -0.708 RESID 106 (E): HA 4.090 4.090 4.017 0.073 RESID 106 (E): CA 59.267 59.267 59.769 -0.502 RESID 106 (E): CB 29.597 29.597 29.555 0.042 RESID 106 (E): H 8.031 8.031 8.334 -0.303 RESID 107 (E): N 118.915 118.915 118.321 0.594 RESID 107 (E): HA 4.073 4.073 4.049 0.024 RESID 107 (E): CA 59.341 59.341 59.138 0.203 RESID 107 (E): CB 29.870 29.870 29.642 0.228 RESID 107 (E): H 8.016 8.016 7.810 0.206 RESID 108 (Q): N 118.290 118.290 116.995 1.295 RESID 108 (Q): HA 4.147 4.147 4.186 -0.039 RESID 108 (Q): CA 58.407 58.407 57.956 0.451 RESID 108 (Q): CB 28.845 28.845 28.753 0.092 RESID 108 (Q): H 8.252 8.252 7.695 0.557 RESID 109 (N): N 118.290 118.290 118.545 -0.255 RESID 109 (N): HA 4.617 4.617 4.529 0.088 RESID 109 (N): CA 54.882 54.882 55.343 -0.461 RESID 109 (N): CB 38.525 38.525 38.424 0.101 RESID 109 (N): H 8.252 8.252 7.795 0.457 RESID 110 (K): N 120.478 120.478 120.403 0.075 RESID 110 (K): HA 4.230 4.230 4.141 0.089 RESID 110 (K): CA 58.311 58.311 58.886 -0.575 RESID 110 (K): CB 32.691 32.691 32.618 0.073 RESID 110 (K): H 8.031 8.031 8.104 -0.073 RESID 111 (S): N 114.540 114.540 111.916 2.624 RESID 111 (S): HA 4.368 4.368 4.694 -0.326 RESID 111 (S): CA 59.764 59.764 56.506 3.258 RESID 111 (S): CB 63.442 63.442 63.079 0.363 RESID 111 (S): H 8.031 8.031 7.647 0.384 RESID 112 (K): N 122.040 122.040 122.873 -0.833 RESID 112 (K): HA 4.245 4.245 4.075 0.170 RESID 112 (K): CA 57.329 57.329 59.123 -1.794 RESID 112 (K): CB 32.775 32.775 32.428 0.347 RESID 112 (K): H 7.957 7.957 7.551 0.406 RESID 113 (K): N 120.790 120.790 117.507 3.283 RESID 113 (K): HA 4.150 4.150 4.110 0.040 RESID 113 (K): CA 59.134 59.134 59.300 -0.166 RESID 113 (K): CB 32.766 32.766 31.937 0.829 RESID 113 (K): H 8.016 8.016 8.465 -0.449 RESID 114 (K): N 121.728 121.728 120.456 1.272 RESID 114 (K): HA 4.263 4.263 4.080 0.183 RESID 114 (K): CA 57.185 57.185 58.774 -1.589 RESID 114 (K): CB 32.857 32.857 32.247 0.610 RESID 114 (K): H 8.119 8.119 8.107 0.012 RESID 115 (A): N 124.228 124.228 120.777 3.451 RESID 115 (A): HA 4.268 4.268 4.036 0.232 RESID 115 (A): CA 53.035 53.035 54.815 -1.780 RESID 115 (A): CB 19.038 19.038 18.285 0.753 RESID 115 (A): H 8.178 8.178 7.983 0.195 RESID 116 (Q): N 119.228 119.228 117.719 1.509 RESID 116 (Q): HA 4.248 4.248 3.977 0.271 RESID 116 (Q): CA 56.549 56.549 58.514 -1.965 RESID 116 (Q): H 8.237 8.237 7.802 0.435 RESID 117 (Q): N 120.478 120.478 117.253 3.225 RESID 117 (Q): HA 4.269 4.269 4.119 0.150 RESID 117 (Q): CA 56.324 56.324 58.144 -1.820 RESID 117 (Q): CB 29.606 29.606 28.803 0.803 RESID 117 (Q): H 8.266 8.266 7.807 0.459 RESID 118 (A): N 124.852 124.852 121.693 3.159 RESID 118 (A): HA 4.276 4.276 4.186 0.090 RESID 118 (A): CA 52.837 52.837 53.992 -1.155 RESID 118 (A): CB 19.062 19.062 18.517 0.545 RESID 118 (A): H 8.266 8.266 7.286 0.980 RESID 119 (A): N 122.978 122.978 119.277 3.701 RESID 119 (A): HA 4.294 4.294 4.499 -0.205 RESID 119 (A): CA 52.637 52.637 52.154 0.483 RESID 119 (A): CB 19.201 19.201 18.405 0.796 RESID 119 (A): H 8.163 8.163 8.164 -0.001 RESID 120 (A): N 122.665 122.665 121.625 1.040 RESID 120 (A): HA 4.277 4.277 4.343 -0.066 RESID 120 (A): CA 52.736 52.736 53.423 -0.688 RESID 120 (A): CB 19.167 19.167 19.880 -0.713 RESID 120 (A): H 8.163 8.163 7.686 0.477 RESID 121 (D): N 119.228 119.228 119.227 0.001 RESID 121 (D): HA 4.682 4.682 4.776 -0.094 RESID 121 (D): CA 54.264 54.264 53.221 1.043 RESID 121 (D): CB 41.128 41.128 41.115 0.013 RESID 121 (D): H 8.252 8.252 8.091 0.161 RESID 122 (T): N 113.602 113.602 111.870 1.732 RESID 122 (T): HA 4.358 4.358 4.083 0.275 RESID 122 (T): CA 61.971 61.971 62.574 -0.603 RESID 122 (T): CB 69.586 69.586 68.823 0.763 RESID 122 (T): H 8.075 8.075 7.743 0.332 RESID 123 (G): N 110.478 110.478 109.047 1.431 RESID 123 (G): CA 45.603 45.603 44.808 0.795 RESID 123 (G): H 8.414 8.414 8.426 -0.012 RESID 124 (N): N 118.602 118.602 120.417 -1.815 RESID 124 (N): HA 4.608 4.608 4.883 -0.275 RESID 124 (N): CA 54.733 54.733 52.056 2.677 RESID 124 (N): CB 38.538 38.538 40.007 -1.469 RESID 124 (N): H 8.266 8.266 8.672 -0.406 RESID 125 (N): N 119.228 119.228 118.165 1.063 RESID 125 (N): HA 4.724 4.724 4.532 0.192 RESID 125 (N): CA 53.453 53.453 53.449 0.004 RESID 125 (N): CB 38.813 38.813 38.987 -0.174 RESID 125 (N): H 8.443 8.443 8.464 -0.021 RESID 126 (S): N 115.790 115.790 114.750 1.040 RESID 126 (S): HA 4.388 4.388 4.514 -0.126 RESID 126 (S): CA 58.851 58.851 58.041 0.810 RESID 126 (S): CB 63.926 63.926 63.518 0.408 RESID 126 (S): H 8.266 8.266 8.295 -0.029 RESID 127 (Q): N 121.728 121.728 124.862 -3.134 RESID 127 (Q): HA 4.323 4.323 4.724 -0.401 RESID 127 (Q): CA 56.223 56.223 55.432 0.791 RESID 127 (Q): CB 29.168 29.168 30.846 -1.678 RESID 127 (Q): H 8.355 8.355 8.466 -0.111 RESID 128 (V): N 119.852 119.852 121.088 -1.236 RESID 128 (V): HA 4.109 4.109 4.363 -0.254 RESID 128 (V): CA 62.665 62.665 61.293 1.372 RESID 128 (V): CB 32.769 32.769 33.669 -0.900 RESID 128 (V): H 7.986 7.986 8.142 -0.156 RESID 129 (S): N 117.978 117.978 121.275 -3.297 RESID 129 (S): HA 4.136 4.136 4.723 -0.587 RESID 129 (S): CA 58.404 58.404 58.065 0.339 RESID 129 (S): CB 63.755 63.755 63.593 0.162 RESID 129 (S): H 8.252 8.252 8.222 0.030 RESID 130 (Q): N 121.728 121.728 118.272 3.456 RESID 130 (Q): HA 4.355 4.355 4.583 -0.228 RESID 130 (Q): CA 56.150 56.150 54.850 1.300 RESID 130 (Q): CB 29.373 29.373 30.505 -1.132 RESID 130 (Q): H 8.355 8.355 8.676 -0.321 RESID 131 (N): N 118.290 118.290 119.822 -1.532 RESID 131 (N): HA 4.632 4.632 4.843 -0.211 RESID 131 (N): CA 53.568 53.568 53.193 0.375 RESID 131 (N): H 8.252 8.252 9.238 -0.986 N HA C CA CB H RESID 4 (R): -0.609 -0.370 ----- 0.416 0.056 0.126 RESID 5 (A): -1.147 -0.337 ----- 1.028 -1.273 -0.068 RESID 6 (S): -4.499 -0.210 ----- -0.011 1.250 -0.616 RESID 7 (V): -3.841 -0.317 ----- 1.794 -0.355 -0.139 RESID 8 (L): -3.050 0.113 ----- -0.776 1.711 -0.227 RESID 9 (S): -1.780 0.168 ----- -0.971 0.624 0.254 RESID 10 (G): 0.650 ----- ----- 0.588 ----- 0.317 RESID 11 (G): 1.316 ----- ----- 0.196 ----- 0.987 RESID 12 (E): -1.889 -0.081 ----- 0.524 1.848 0.132 RESID 13 (L): -0.350 0.045 ----- -0.307 -1.017 0.012 RESID 14 (D): -3.124 0.079 ----- -1.296 0.264 -0.276 RESID 15 (K): -4.524 -0.010 ----- -1.010 -0.264 -0.498 RESID 16 (W): 0.372 -0.133 ----- -0.380 1.544 0.508 RESID 17 (E): 11.235 0.359 ----- -1.986 0.265 -0.612 RESID 18 (K): -2.789 0.127 ----- -2.592 0.789 0.248 RESID 19 (I): 4.770 -0.497 ----- -0.373 0.439 -0.361 RESID 20 (R): 2.035 -0.033 ----- 1.655 -0.232 0.113 RESID 21 (L): -1.002 -0.449 ----- 1.175 -0.302 0.068 RESID 22 (R): 4.094 0.191 ----- -0.390 -0.332 1.447 RESID 23 (P): ----- -0.225 ----- -0.831 -0.769 ----- RESID 24 (G): 6.459 ----- ----- 1.047 ----- 1.063 RESID 25 (G): 0.296 ----- ----- -0.110 ----- 0.415 RESID 26 (K): -1.904 -0.128 ----- 0.797 1.436 0.109 RESID 27 (K): -2.514 -0.244 ----- 1.945 -0.039 -0.071 RESID 28 (Q): 0.363 0.536 ----- -0.946 4.302 -0.033 RESID 29 (Y): -0.015 -0.769 ----- 2.091 -2.099 -0.605 RESID 30 (K): -1.929 0.329 ----- -0.548 2.036 1.412 RESID 31 (L): 4.150 0.064 ----- 0.533 -0.936 0.973 RESID 32 (K): -3.453 0.231 ----- -0.464 -0.332 -0.185 RESID 33 (H): 2.642 -0.083 ----- 3.212 2.384 0.303 RESID 34 (I): -1.335 -0.102 ----- -0.862 -0.674 0.389 RESID 35 (V): 3.253 -0.167 ----- -0.135 0.649 -0.780 RESID 36 (W): -3.005 0.000 ----- -0.133 -0.777 0.523 RESID 37 (A): 1.161 -0.112 ----- 0.266 -0.699 -0.051 RESID 38 (S): -1.931 -0.172 ----- 1.065 -0.176 0.596 RESID 39 (R): -0.815 0.083 ----- -0.527 -0.255 0.035 RESID 40 (E): 1.548 -0.128 ----- -0.120 0.804 0.601 RESID 41 (L): -3.326 -0.160 ----- 0.426 -1.768 0.220 RESID 42 (E): -1.162 0.128 ----- 0.406 0.578 -0.061 RESID 43 (R): 0.735 -0.003 ----- 0.666 -0.377 0.384 RESID 44 (F): -0.817 -0.005 ----- 0.527 1.017 -0.127 RESID 45 (A): -0.412 0.077 ----- 0.133 -0.567 0.264 RESID 46 (V): 1.037 -0.063 ----- -0.232 0.150 0.135 RESID 47 (N): -1.433 -0.072 ----- -1.219 0.742 -0.469 RESID 48 (P): ----- -0.200 ----- -0.376 -0.195 ----- RESID 49 (G): 0.749 ----- ----- 0.285 ----- -0.022 RESID 50 (L): -0.002 0.017 ----- 1.189 -0.357 0.240 RESID 51 (L): -5.842 0.090 ----- -0.589 0.502 -0.196 RESID 52 (E): 0.865 -0.305 ----- 3.185 1.538 -0.012 RESID 53 (T): 11.592 -0.150 ----- -2.409 1.371 -0.421 RESID 54 (S): -2.385 -0.266 ----- 1.243 -0.250 0.413 RESID 55 (E): 0.152 -0.346 ----- 1.229 -0.723 0.504 RESID 56 (G): 2.377 ----- ----- 0.646 ----- 0.296 RESID 57 (C): -0.479 -0.036 ----- 1.337 19.953 -0.374 RESID 58 (R): 0.072 0.087 ----- 0.695 -0.452 0.941 RESID 59 (Q): 0.442 0.063 ----- 0.371 -0.402 0.408 RESID 60 (I): 1.416 -0.115 ----- 0.342 -0.035 -0.023 RESID 61 (L): -0.110 -0.363 ----- 1.382 -0.634 1.021 RESID 62 (G): -3.353 ----- ----- 0.380 ----- -0.087 RESID 63 (Q): 0.985 -0.057 ----- -0.183 -0.228 0.095 RESID 64 (L): -1.643 0.123 ----- 0.191 2.253 0.917 RESID 65 (Q): 0.838 0.101 ----- 1.999 -1.862 0.223 RESID 66 (P): ----- 0.083 ----- 1.370 -0.207 ----- RESID 67 (S): -0.844 -0.133 ----- 1.837 1.069 0.130 RESID 68 (L): -0.909 -0.135 ----- 0.495 -0.063 0.411 RESID 69 (Q): -1.550 -0.029 ----- 0.529 -0.560 -0.349 RESID 70 (T): -6.207 0.030 ----- -0.783 0.916 -0.545 RESID 71 (G): -0.435 ----- ----- 1.667 ----- 0.396 RESID 72 (S): -2.399 0.032 ----- -0.165 -0.567 -0.112 RESID 73 (E): 3.463 -0.001 ----- -0.316 -0.269 0.166 RESID 74 (E): 1.459 -0.119 ----- 1.385 -0.152 0.846 RESID 75 (L): 1.174 0.058 ----- 0.206 -0.792 -0.101 RESID 76 (R): -0.603 -0.141 ----- -0.374 -0.869 -0.053 RESID 77 (S): -1.513 0.044 ----- 0.383 -0.224 0.588 RESID 78 (L): 2.037 0.098 ----- 0.783 -0.015 0.549 RESID 79 (Y): 0.282 -0.394 ----- 1.317 0.776 0.414 RESID 80 (N): -0.092 -0.218 ----- -0.645 -0.499 0.247 RESID 81 (T): -3.168 -0.394 ----- 0.712 -0.118 -0.000 RESID 82 (I): 0.049 -0.116 ----- -1.220 -0.966 -0.601 RESID 83 (A): 3.340 -0.078 ----- 0.762 -0.010 1.294 RESID 84 (V): -1.335 -0.309 ----- 1.632 -0.895 0.155 RESID 85 (L): 0.679 -0.179 ----- 0.747 0.289 0.097 RESID 86 (Y): -1.485 -0.155 ----- 1.422 0.177 0.745 RESID 87 (C): 0.567 -0.004 ----- 2.777 20.390 -0.286 RESID 88 (V): 2.404 0.118 ----- 0.836 -0.241 1.411 RESID 89 (H): 3.243 0.289 ----- 0.755 -0.051 1.355 RESID 90 (Q): -1.453 0.116 ----- -1.844 0.883 0.374 RESID 91 (R): -0.584 -0.328 ----- 1.117 -6.341 0.261 RESID 92 (I): -3.422 0.006 ----- -1.915 0.508 0.302 RESID 93 (D): 1.812 -0.205 ----- 2.736 1.110 0.248 RESID 94 (V): 1.420 0.515 ----- -2.641 2.965 0.154 RESID 95 (K): -1.838 0.151 ----- -1.586 0.874 0.338 RESID 96 (D): -0.962 0.355 ----- 0.183 1.716 -0.221 RESID 97 (T): -4.237 -0.384 ----- -0.393 1.222 -0.927 RESID 98 (K): -1.047 0.011 ----- 0.079 0.091 -0.494 RESID 99 (E): 1.221 -0.039 ----- 0.415 0.699 -0.130 RESID 100 (A): -3.442 0.248 ----- 0.547 1.365 -0.057 RESID 101 (L): -0.128 -0.005 ----- 0.191 -0.497 0.323 RESID 102 (D): 0.302 -0.090 ----- -0.680 -1.418 0.981 RESID 103 (K): 0.714 0.086 ----- -1.112 -0.939 0.003 RESID 104 (I): 1.355 -0.052 ----- -0.277 -0.547 0.580 RESID 105 (E): 0.664 0.080 ----- -0.102 3.157 0.177 RESID 106 (E): -0.708 0.073 ----- -0.502 0.042 -0.303 RESID 107 (E): 0.594 0.024 ----- 0.203 0.228 0.206 RESID 108 (Q): 1.295 -0.039 ----- 0.451 0.092 0.557 RESID 109 (N): -0.255 0.088 ----- -0.461 0.101 0.457 RESID 110 (K): 0.075 0.089 ----- -0.575 0.073 -0.073 RESID 111 (S): 2.624 -0.326 ----- 3.258 0.363 0.384 RESID 112 (K): -0.833 0.170 ----- -1.794 0.347 0.406 RESID 113 (K): 3.283 0.040 ----- -0.166 0.829 -0.449 RESID 114 (K): 1.272 0.183 ----- -1.589 0.610 0.012 RESID 115 (A): 3.451 0.232 ----- -1.780 0.753 0.195 RESID 116 (Q): 1.509 0.271 ----- -1.965 ----- 0.435 RESID 117 (Q): 3.225 0.150 ----- -1.820 0.803 0.459 RESID 118 (A): 3.159 0.090 ----- -1.155 0.545 0.980 RESID 119 (A): 3.701 -0.205 ----- 0.483 0.796 -0.001 RESID 120 (A): 1.040 -0.066 ----- -0.688 -0.713 0.477 RESID 121 (D): 0.001 -0.094 ----- 1.043 0.013 0.161 RESID 122 (T): 1.732 0.275 ----- -0.603 0.763 0.332 RESID 123 (G): 1.431 ----- ----- 0.795 ----- -0.012 RESID 124 (N): -1.815 -0.275 ----- 2.677 -1.469 -0.406 RESID 125 (N): 1.063 0.192 ----- 0.004 -0.174 -0.021 RESID 126 (S): 1.040 -0.126 ----- 0.810 0.408 -0.029 RESID 127 (Q): -3.134 -0.401 ----- 0.791 -1.678 -0.111 RESID 128 (V): -1.236 -0.254 ----- 1.372 -0.900 -0.156 RESID 129 (S): -3.297 -0.587 ----- 0.339 0.162 0.030 RESID 130 (Q): 3.456 -0.228 ----- 1.300 -1.132 -0.321 RESID 131 (N): -1.532 -0.211 ----- 0.375 ----- -0.986 DATA CS_STAT_INFO N RMS: 2.671 ppm Count: 126 Average Difference: -0.050 +/- 2.681 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 138 Average Difference: 0.026 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.199 ppm Count: 129 Average Difference: -0.211 +/- 1.185 ppm DATA CS_STAT_INFO CB RMS: 2.890 ppm Count: 118 Average Difference: -0.428 +/- 2.870 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 126 Average Difference: -0.168 +/- 0.478 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.842 123.842 122.265 1.577 RESID 3 (A): HA 4.328 4.328 4.400 -0.072 RESID 3 (A): CA 52.537 52.537 51.951 0.586 RESID 3 (A): CB 17.251 17.251 19.550 -2.299 RESID 3 (A): H 8.183 8.183 8.189 -0.006 RESID 4 (R): N 120.165 120.165 119.801 0.364 RESID 4 (R): HA 4.256 4.256 4.209 0.047 RESID 4 (R): CA 55.965 55.965 55.949 0.016 RESID 4 (R): CB 30.961 30.961 30.626 0.335 RESID 4 (R): H 8.429 8.429 8.317 0.112 RESID 5 (A): N 125.165 125.165 124.379 0.786 RESID 5 (A): HA 4.282 4.282 4.175 0.107 RESID 5 (A): CA 52.371 52.371 52.855 -0.484 RESID 5 (A): CB 19.672 19.672 19.511 0.161 RESID 5 (A): H 8.370 8.370 8.358 0.012 RESID 6 (S): N 114.540 114.540 116.888 -2.348 RESID 6 (S): HA 4.479 4.479 4.773 -0.294 RESID 6 (S): CA 57.804 57.804 57.667 0.137 RESID 6 (S): CB 64.034 64.034 63.805 0.229 RESID 6 (S): H 8.134 8.134 8.435 -0.301 RESID 7 (V): N 121.415 121.415 124.198 -2.783 RESID 7 (V): HA 3.617 3.617 3.869 -0.252 RESID 7 (V): CA 65.711 65.711 64.250 1.461 RESID 7 (V): CB 31.936 31.936 32.232 -0.296 RESID 7 (V): H 8.119 8.119 8.500 -0.381 RESID 8 (L): N 115.478 115.478 118.235 -2.757 RESID 8 (L): HA 4.914 4.914 4.731 0.183 RESID 8 (L): CA 52.475 52.475 53.045 -0.570 RESID 8 (L): CB 44.314 44.314 43.206 1.108 RESID 8 (L): H 7.382 7.382 7.475 -0.093 RESID 9 (S): N 118.290 118.290 119.850 -1.560 RESID 9 (S): HA 4.606 4.606 4.430 0.176 RESID 9 (S): CA 57.197 57.197 57.943 -0.746 RESID 9 (S): CB 65.426 65.426 65.239 0.187 RESID 9 (S): H 9.166 9.166 8.925 0.241 RESID 10 (G): N 109.228 109.228 108.426 0.802 RESID 10 (G): CA 47.674 47.674 46.981 0.693 RESID 10 (G): H 8.959 8.959 8.702 0.257 RESID 11 (G): N 111.102 111.102 109.843 1.259 RESID 11 (G): CA 46.661 46.661 46.428 0.233 RESID 11 (G): H 8.782 8.782 7.786 0.996 RESID 12 (E): N 120.165 120.165 122.015 -1.850 RESID 12 (E): HA 3.950 3.950 4.047 -0.097 RESID 12 (E): CA 59.096 59.096 58.543 0.553 RESID 12 (E): CB 31.290 31.290 29.460 1.830 RESID 12 (E): H 7.751 7.751 7.620 0.131 RESID 13 (L): N 121.415 121.415 122.009 -0.594 RESID 13 (L): HA 4.108 4.108 4.092 0.016 RESID 13 (L): CA 58.062 58.062 58.317 -0.255 RESID 13 (L): CB 40.936 40.936 41.843 -0.907 RESID 13 (L): H 8.340 8.340 8.322 0.018 RESID 14 (D): N 116.415 116.415 119.167 -2.752 RESID 14 (D): HA 4.393 4.393 4.316 0.077 RESID 14 (D): CA 57.136 57.136 57.949 -0.813 RESID 14 (D): CB 41.086 41.086 40.833 0.253 RESID 14 (D): H 7.574 7.574 7.818 -0.244 RESID 15 (K): N 115.478 115.478 119.256 -3.778 RESID 15 (K): HA 4.046 4.046 4.101 -0.055 RESID 15 (K): CA 58.402 58.402 59.178 -0.776 RESID 15 (K): CB 32.359 32.359 32.395 -0.036 RESID 15 (K): H 7.117 7.117 7.660 -0.543 RESID 16 (W): N 121.693 121.693 121.759 -0.066 RESID 16 (W): HA 4.025 4.025 4.154 -0.129 RESID 16 (W): CA 60.286 60.286 60.567 -0.281 RESID 16 (W): CB 31.113 31.113 29.517 1.596 RESID 16 (W): H 8.646 8.646 8.089 0.557 RESID 17 (E): N 127.710 127.710 116.516 11.194 RESID 17 (E): HA 4.691 4.691 4.331 0.360 RESID 17 (E): CA 56.769 56.769 58.799 -2.030 RESID 17 (E): CB 29.745 29.745 29.515 0.230 RESID 17 (E): H 7.571 7.571 8.263 -0.692 RESID 18 (K): N 115.790 115.790 119.399 -3.609 RESID 18 (K): HA 4.497 4.497 4.169 0.328 RESID 18 (K): CA 55.569 55.569 57.175 -1.606 RESID 18 (K): CB 33.939 33.939 33.097 0.841 RESID 18 (K): H 7.456 7.456 7.341 0.115 RESID 19 (I): N 124.228 124.228 121.244 2.984 RESID 19 (I): HA 3.557 3.557 3.993 -0.436 RESID 19 (I): CA 63.120 63.120 63.681 -0.561 RESID 19 (I): CB 38.182 38.182 37.630 0.552 RESID 19 (I): H 7.633 7.633 8.088 -0.455 RESID 20 (R): N 125.790 125.790 124.723 1.067 RESID 20 (R): HA 4.428 4.428 4.427 0.001 RESID 20 (R): CA 56.495 56.495 55.214 1.281 RESID 20 (R): CB 31.537 31.537 31.218 0.319 RESID 20 (R): H 8.031 8.031 8.561 -0.530 RESID 21 (L): N 120.165 120.165 120.263 -0.098 RESID 21 (L): HA 3.431 3.431 3.772 -0.341 RESID 21 (L): CA 58.235 58.235 56.157 2.078 RESID 21 (L): CB 41.554 41.554 42.184 -0.630 RESID 21 (L): H 7.810 7.810 7.809 0.001 RESID 22 (R): N 119.540 119.540 115.253 4.287 RESID 22 (R): HA 4.845 4.845 4.564 0.281 RESID 22 (R): CA 52.844 52.844 53.669 -0.825 RESID 22 (R): CB 31.617 31.617 32.264 -0.646 RESID 22 (R): H 8.974 8.974 7.631 1.343 RESID 23 (P): HA 4.360 4.360 4.597 -0.237 RESID 23 (P): CA 63.436 63.436 64.476 -1.040 RESID 23 (P): CB 31.565 31.565 32.160 -0.595 RESID 24 (G): N 112.665 112.665 106.571 6.094 RESID 24 (G): CA 45.805 45.805 44.647 1.158 RESID 24 (G): H 9.138 9.138 8.340 0.798 RESID 25 (G): N 107.978 107.978 107.944 0.034 RESID 25 (G): CA 44.572 44.572 44.267 0.304 RESID 25 (G): H 8.134 8.134 7.172 0.962 RESID 26 (K): N 117.665 117.665 117.964 -0.299 RESID 26 (K): HA 4.264 4.264 4.395 -0.131 RESID 26 (K): CA 56.853 56.853 56.235 0.618 RESID 26 (K): CB 34.056 34.056 33.504 0.552 RESID 26 (K): H 8.665 8.665 8.275 0.390 RESID 27 (K): N 117.925 117.925 122.372 -4.447 RESID 27 (K): HA 4.311 4.311 4.076 0.235 RESID 27 (K): CA 57.211 57.211 56.715 0.496 RESID 27 (K): CB 33.878 33.878 31.964 1.914 RESID 27 (K): H 7.817 7.817 8.077 -0.260 RESID 28 (Q): N 122.978 122.978 122.118 0.860 RESID 28 (Q): HA 4.816 4.816 4.141 0.675 RESID 28 (Q): CA 54.473 54.473 55.622 -1.149 RESID 28 (Q): CB 34.054 34.054 29.767 4.287 RESID 28 (Q): H 8.458 8.458 8.278 0.180 RESID 29 (Y): N 119.540 119.540 119.596 -0.056 RESID 29 (Y): HA 3.732 3.732 4.411 -0.679 RESID 29 (Y): CA 61.010 61.010 60.022 0.988 RESID 29 (Y): CB 37.216 37.216 39.147 -1.931 RESID 29 (Y): H 7.824 7.824 8.353 -0.529 RESID 30 (K): N 117.978 117.978 120.171 -2.193 RESID 30 (K): HA 5.216 5.216 4.875 0.341 RESID 30 (K): CA 54.065 54.065 54.904 -0.839 RESID 30 (K): CB 38.588 38.588 36.409 2.179 RESID 30 (K): H 10.610 10.610 9.237 1.373 RESID 31 (L): N 128.602 128.602 124.258 4.344 RESID 31 (L): HA 4.181 4.181 4.160 0.021 RESID 31 (L): CA 59.234 59.234 58.127 1.107 RESID 31 (L): CB 41.002 41.002 41.368 -0.366 RESID 31 (L): H 9.991 9.991 9.156 0.835 RESID 32 (K): N 115.165 115.165 118.900 -3.735 RESID 32 (K): HA 4.145 4.145 3.954 0.191 RESID 32 (K): CA 59.097 59.097 59.211 -0.114 RESID 32 (K): CB 31.559 31.559 31.919 -0.360 RESID 32 (K): H 8.399 8.399 8.678 -0.279 RESID 33 (H): N 119.540 119.540 116.741 2.799 RESID 33 (H): HA 4.604 4.604 4.750 -0.146 RESID 33 (H): CA 62.891 62.891 59.380 3.511 RESID 33 (H): CB 32.784 32.784 30.596 2.188 RESID 33 (H): H 8.193 8.193 7.987 0.206 RESID 34 (I): N 119.540 119.540 121.036 -1.496 RESID 34 (I): HA 3.794 3.794 3.923 -0.129 RESID 34 (I): CA 63.848 63.848 64.768 -0.920 RESID 34 (I): CB 36.979 36.979 37.774 -0.795 RESID 34 (I): H 7.898 7.898 7.556 0.342 RESID 35 (V): N 122.040 122.040 118.781 3.259 RESID 35 (V): HA 3.612 3.612 3.758 -0.146 RESID 35 (V): CA 66.746 66.746 67.106 -0.360 RESID 35 (V): CB 32.142 32.142 31.494 0.647 RESID 35 (V): H 7.706 7.706 8.618 -0.912 RESID 36 (W): N 119.986 119.986 122.468 -2.482 RESID 36 (W): HA 4.233 4.233 4.258 -0.025 RESID 36 (W): CA 62.110 62.110 62.007 0.103 RESID 36 (W): CB 28.412 28.412 29.369 -0.957 RESID 36 (W): H 8.452 8.452 7.728 0.724 RESID 37 (A): N 120.478 120.478 119.178 1.300 RESID 37 (A): HA 3.392 3.392 3.625 -0.233 RESID 37 (A): CA 55.137 55.137 54.774 0.363 RESID 37 (A): CB 17.430 17.430 18.269 -0.839 RESID 37 (A): H 8.311 8.311 8.226 0.085 RESID 38 (S): N 111.415 111.415 114.637 -3.222 RESID 38 (S): HA 3.906 3.906 4.083 -0.177 RESID 38 (S): CA 62.801 62.801 61.532 1.269 RESID 38 (S): CB 62.829 62.829 63.112 -0.283 RESID 38 (S): H 8.259 8.259 7.625 0.634 RESID 39 (R): N 119.852 119.852 120.856 -1.004 RESID 39 (R): HA 4.146 4.146 4.025 0.121 RESID 39 (R): CA 58.410 58.410 59.236 -0.827 RESID 39 (R): CB 30.008 30.008 30.342 -0.334 RESID 39 (R): H 7.559 7.559 7.505 0.054 RESID 40 (E): N 121.102 121.102 119.689 1.413 RESID 40 (E): HA 3.787 3.787 3.795 -0.008 RESID 40 (E): CA 58.281 58.281 58.485 -0.204 RESID 40 (E): CB 29.674 29.674 28.924 0.750 RESID 40 (E): H 8.222 8.222 7.652 0.570 RESID 41 (L): N 117.040 117.040 120.344 -3.304 RESID 41 (L): HA 3.960 3.960 4.114 -0.154 RESID 41 (L): CA 58.297 58.297 57.763 0.534 RESID 41 (L): CB 40.180 40.180 42.021 -1.841 RESID 41 (L): H 8.016 8.016 7.755 0.261 RESID 42 (E): N 117.352 117.352 118.571 -1.219 RESID 42 (E): HA 4.127 4.127 3.985 0.142 RESID 42 (E): CA 59.571 59.571 59.168 0.403 RESID 42 (E): CB 29.665 29.665 29.245 0.420 RESID 42 (E): H 7.559 7.559 7.627 -0.068 RESID 43 (R): N 119.540 119.540 118.461 1.079 RESID 43 (R): HA 4.027 4.027 4.007 0.020 RESID 43 (R): CA 58.601 58.601 57.611 0.991 RESID 43 (R): CB 29.665 29.665 29.856 -0.191 RESID 43 (R): H 7.647 7.647 7.249 0.398 RESID 44 (F): N 117.665 117.665 118.175 -0.510 RESID 44 (F): HA 4.616 4.616 4.644 -0.028 RESID 44 (F): CA 57.425 57.425 56.400 1.026 RESID 44 (F): CB 39.154 39.154 37.881 1.273 RESID 44 (F): H 7.529 7.529 7.553 -0.024 RESID 45 (A): N 118.915 118.915 119.332 -0.417 RESID 45 (A): HA 4.015 4.015 3.932 0.083 RESID 45 (A): CA 53.414 53.414 53.285 0.129 RESID 45 (A): CB 16.281 16.281 16.883 -0.602 RESID 45 (A): H 7.928 7.928 7.668 0.260 RESID 46 (V): N 119.540 119.540 118.561 0.979 RESID 46 (V): HA 4.095 4.095 4.159 -0.064 RESID 46 (V): CA 60.789 60.789 61.021 -0.232 RESID 46 (V): CB 33.420 33.420 33.345 0.075 RESID 46 (V): H 7.765 7.765 7.596 0.169 RESID 47 (N): N 125.790 125.790 127.174 -1.384 RESID 47 (N): HA 4.646 4.646 4.717 -0.071 RESID 47 (N): CA 50.997 50.997 52.094 -1.097 RESID 47 (N): CB 39.086 39.086 38.302 0.784 RESID 47 (N): H 8.399 8.399 8.859 -0.460 RESID 48 (P): HA 4.222 4.222 4.406 -0.184 RESID 48 (P): CA 64.314 64.314 64.674 -0.360 RESID 48 (P): CB 31.740 31.740 31.930 -0.190 RESID 49 (G): N 108.290 108.290 107.569 0.721 RESID 49 (G): CA 46.530 46.530 46.297 0.233 RESID 49 (G): H 8.620 8.620 8.665 -0.045 RESID 50 (L): N 121.728 121.728 121.609 0.119 RESID 50 (L): HA 4.137 4.137 4.161 -0.024 RESID 50 (L): CA 57.299 57.299 56.110 1.189 RESID 50 (L): CB 41.563 41.563 41.786 -0.223 RESID 50 (L): H 7.765 7.765 7.519 0.246 RESID 51 (L): N 112.040 112.040 118.332 -6.292 RESID 51 (L): HA 4.226 4.226 4.175 0.051 RESID 51 (L): CA 56.507 56.507 56.998 -0.491 RESID 51 (L): CB 42.490 42.490 41.957 0.533 RESID 51 (L): H 7.412 7.412 7.764 -0.352 RESID 52 (E): N 114.540 114.540 113.864 0.676 RESID 52 (E): HA 4.055 4.055 4.383 -0.328 RESID 52 (E): CA 58.384 58.384 55.218 3.166 RESID 52 (E): CB 31.058 31.058 29.369 1.689 RESID 52 (E): H 7.500 7.500 7.520 -0.020 RESID 53 (T): N 122.978 122.978 111.248 11.730 RESID 53 (T): HA 4.402 4.402 4.485 -0.083 RESID 53 (T): CA 58.306 58.306 59.859 -1.553 RESID 53 (T): CB 73.222 73.222 71.871 1.351 RESID 53 (T): H 7.235 7.235 7.545 -0.310 RESID 54 (S): N 119.228 119.228 121.493 -2.265 RESID 54 (S): HA 4.043 4.043 4.259 -0.216 RESID 54 (S): CA 62.657 62.657 61.694 0.963 RESID 54 (S): CB 62.562 62.562 62.949 -0.387 RESID 54 (S): H 9.313 9.313 8.941 0.372 RESID 55 (E): N 121.233 121.233 120.986 0.247 RESID 55 (E): HA 4.069 4.069 4.372 -0.303 RESID 55 (E): CA 59.675 59.675 58.751 0.924 RESID 55 (E): CB 28.999 28.999 29.542 -0.543 RESID 55 (E): H 8.975 8.975 8.616 0.359 RESID 56 (G): N 110.790 110.790 108.787 2.003 RESID 56 (G): CA 47.866 47.866 47.322 0.544 RESID 56 (G): H 8.517 8.517 8.257 0.260 RESID 57 (C): N 118.602 118.602 120.234 -1.632 RESID 57 (C): HA 4.024 4.024 4.007 0.017 RESID 57 (C): CA 64.602 64.602 63.942 0.660 RESID 57 (C): CB 47.795 47.795 27.596 20.199 RESID 57 (C): H 8.134 8.134 8.116 0.018 RESID 58 (R): N 119.540 119.540 118.354 1.186 RESID 58 (R): HA 3.550 3.550 3.489 0.061 RESID 58 (R): CA 59.707 59.707 59.355 0.352 RESID 58 (R): CB 29.449 29.449 29.831 -0.382 RESID 58 (R): H 8.488 8.488 8.023 0.465 RESID 59 (Q): N 119.852 119.852 118.728 1.124 RESID 59 (Q): HA 4.052 4.052 4.095 -0.043 RESID 59 (Q): CA 59.400 59.400 59.013 0.387 RESID 59 (Q): CB 28.234 28.234 28.680 -0.446 RESID 59 (Q): H 8.016 8.016 7.466 0.550 RESID 60 (I): N 120.790 120.790 120.988 -0.198 RESID 60 (I): HA 3.612 3.612 3.662 -0.050 RESID 60 (I): CA 65.651 65.651 65.348 0.303 RESID 60 (I): CB 37.850 37.850 37.906 -0.056 RESID 60 (I): H 8.163 8.163 8.469 -0.306 RESID 61 (L): N 118.915 118.915 118.075 0.840 RESID 61 (L): HA 3.895 3.895 4.154 -0.259 RESID 61 (L): CA 58.654 58.654 57.203 1.450 RESID 61 (L): CB 40.776 40.776 41.290 -0.514 RESID 61 (L): H 8.370 8.370 8.345 0.025 RESID 62 (G): N 104.332 104.332 107.239 -2.907 RESID 62 (G): CA 47.184 47.184 46.706 0.478 RESID 62 (G): H 7.883 7.883 7.538 0.345 RESID 63 (Q): N 119.852 119.852 118.827 1.025 RESID 63 (Q): HA 4.148 4.148 4.298 -0.150 RESID 63 (Q): CA 57.873 57.873 57.467 0.406 RESID 63 (Q): CB 29.115 29.115 29.047 0.068 RESID 63 (Q): H 7.795 7.795 7.609 0.186 RESID 64 (L): N 117.040 117.040 119.040 -2.000 RESID 64 (L): HA 4.258 4.258 4.171 0.087 RESID 64 (L): CA 56.183 56.183 56.156 0.027 RESID 64 (L): CB 44.198 44.198 42.070 2.128 RESID 64 (L): H 8.252 8.252 7.445 0.807 RESID 65 (Q): N 118.915 118.915 119.968 -1.053 RESID 65 (Q): HA 3.779 3.779 3.821 -0.042 RESID 65 (Q): CA 61.547 61.547 60.926 0.621 RESID 65 (Q): CB 25.864 25.864 26.879 -1.015 RESID 65 (Q): H 8.104 8.104 8.359 -0.255 RESID 66 (P): HA 4.383 4.383 4.316 0.067 RESID 66 (P): CA 65.917 65.917 64.962 0.955 RESID 66 (P): CB 31.099 31.099 31.162 -0.063 RESID 67 (S): N 111.415 111.415 113.091 -1.676 RESID 67 (S): HA 4.493 4.493 4.309 0.184 RESID 67 (S): CA 59.696 59.696 59.831 -0.135 RESID 67 (S): CB 64.031 64.031 63.087 0.944 RESID 67 (S): H 7.824 7.824 7.562 0.262 RESID 68 (L): N 121.102 121.102 121.691 -0.589 RESID 68 (L): HA 3.816 3.816 3.822 -0.006 RESID 68 (L): CA 57.948 57.948 58.049 -0.101 RESID 68 (L): CB 41.769 41.769 41.491 0.278 RESID 68 (L): H 7.647 7.647 7.976 -0.329 RESID 69 (Q): N 116.415 116.415 118.586 -2.171 RESID 69 (Q): HA 4.069 4.069 4.058 0.011 RESID 69 (Q): CA 58.470 58.470 58.594 -0.124 RESID 69 (Q): CB 28.428 28.428 28.934 -0.506 RESID 69 (Q): H 8.060 8.060 8.542 -0.482 RESID 70 (T): N 106.728 106.728 108.136 -1.408 RESID 70 (T): HA 4.481 4.481 4.549 -0.068 RESID 70 (T): CA 61.291 61.291 60.940 0.351 RESID 70 (T): CB 69.415 69.415 69.328 0.087 RESID 70 (T): H 7.515 7.515 7.700 -0.185 RESID 71 (G): N 109.540 109.540 109.864 -0.324 RESID 71 (G): CA 45.553 45.553 44.226 1.327 RESID 71 (G): H 7.692 7.692 7.405 0.287 RESID 72 (S): N 114.540 114.540 114.966 -0.426 RESID 72 (S): HA 4.625 4.625 4.806 -0.181 RESID 72 (S): CA 57.319 57.319 56.677 0.642 RESID 72 (S): CB 64.599 64.599 64.901 -0.302 RESID 72 (S): H 8.045 8.045 8.004 0.041 RESID 73 (E): N 124.228 124.228 120.045 4.183 RESID 73 (E): HA 4.087 4.087 4.083 0.004 RESID 73 (E): CA 59.380 59.380 59.022 0.358 RESID 73 (E): CB 29.302 29.302 29.177 0.125 RESID 73 (E): H 9.092 9.092 8.923 0.169 RESID 74 (E): N 120.165 120.165 120.124 0.041 RESID 74 (E): HA 4.258 4.258 4.372 -0.114 RESID 74 (E): CA 60.306 60.306 59.307 0.999 RESID 74 (E): CB 29.462 29.462 29.774 -0.312 RESID 74 (E): H 8.665 8.665 8.059 0.606 RESID 75 (L): N 121.415 121.415 120.923 0.492 RESID 75 (L): HA 4.183 4.183 4.086 0.097 RESID 75 (L): CA 57.932 57.932 58.015 -0.083 RESID 75 (L): CB 41.178 41.178 41.970 -0.792 RESID 75 (L): H 7.765 7.765 7.837 -0.072 RESID 76 (R): N 119.228 119.228 118.987 0.241 RESID 76 (R): HA 3.933 3.933 3.995 -0.062 RESID 76 (R): CA 59.682 59.682 59.315 0.367 RESID 76 (R): CB 29.197 29.197 29.773 -0.576 RESID 76 (R): H 7.868 7.868 8.501 -0.633 RESID 77 (S): N 114.228 114.228 115.709 -1.481 RESID 77 (S): HA 4.263 4.263 4.202 0.061 RESID 77 (S): CA 62.668 62.668 62.637 0.031 RESID 77 (S): CB 62.849 62.849 62.979 -0.130 RESID 77 (S): H 8.576 8.576 7.967 0.609 RESID 78 (L): N 125.790 125.790 123.612 2.178 RESID 78 (L): HA 4.421 4.421 4.288 0.133 RESID 78 (L): CA 58.962 58.962 58.153 0.809 RESID 78 (L): CB 41.918 41.918 41.294 0.624 RESID 78 (L): H 8.458 8.458 7.779 0.679 RESID 79 (Y): N 119.852 119.852 119.398 0.454 RESID 79 (Y): HA 3.661 3.661 4.084 -0.423 RESID 79 (Y): CA 62.802 62.802 61.720 1.082 RESID 79 (Y): CB 39.194 39.194 38.342 0.852 RESID 79 (Y): H 8.694 8.694 8.679 0.015 RESID 80 (N): N 117.040 117.040 117.693 -0.653 RESID 80 (N): HA 4.284 4.284 4.525 -0.241 RESID 80 (N): CA 55.787 55.787 56.135 -0.348 RESID 80 (N): CB 37.839 37.839 38.255 -0.416 RESID 80 (N): H 8.871 8.871 7.965 0.906 RESID 81 (T): N 115.790 115.790 118.957 -3.167 RESID 81 (T): HA 3.945 3.945 4.273 -0.328 RESID 81 (T): CA 67.855 67.855 67.385 0.470 RESID 81 (T): CB 69.140 69.140 69.330 -0.190 RESID 81 (T): H 8.119 8.119 8.206 -0.087 RESID 82 (I): N 121.102 121.102 121.008 0.094 RESID 82 (I): HA 3.668 3.668 3.818 -0.150 RESID 82 (I): CA 64.520 64.520 65.173 -0.653 RESID 82 (I): CB 36.486 36.486 37.355 -0.869 RESID 82 (I): H 8.090 8.090 8.755 -0.665 RESID 83 (A): N 125.165 125.165 123.269 1.896 RESID 83 (A): HA 3.891 3.891 3.963 -0.072 RESID 83 (A): CA 55.855 55.855 55.191 0.664 RESID 83 (A): CB 17.841 17.841 18.050 -0.209 RESID 83 (A): H 8.782 8.782 7.315 1.467 RESID 84 (V): N 117.665 117.665 119.146 -1.481 RESID 84 (V): HA 3.328 3.328 3.616 -0.288 RESID 84 (V): CA 67.465 67.465 66.218 1.247 RESID 84 (V): CB 30.695 30.695 30.622 0.073 RESID 84 (V): H 7.795 7.795 7.660 0.135 RESID 85 (L): N 122.040 122.040 120.904 1.136 RESID 85 (L): HA 3.815 3.815 3.989 -0.174 RESID 85 (L): CA 58.310 58.310 57.840 0.470 RESID 85 (L): CB 42.148 42.148 41.697 0.451 RESID 85 (L): H 8.163 8.163 8.252 -0.089 RESID 86 (Y): N 118.915 118.915 120.375 -1.460 RESID 86 (Y): HA 3.912 3.912 4.015 -0.103 RESID 86 (Y): CA 62.818 62.818 61.206 1.612 RESID 86 (Y): CB 38.287 38.287 37.860 0.427 RESID 86 (Y): H 9.062 9.062 7.937 1.125 RESID 87 (C): N 116.102 116.102 115.855 0.247 RESID 87 (C): HA 3.794 3.794 3.749 0.045 RESID 87 (C): CA 65.966 65.966 64.134 1.832 RESID 87 (C): CB 46.557 46.557 27.159 19.398 RESID 87 (C): H 7.515 7.515 8.412 -0.897 RESID 88 (V): N 119.978 119.978 118.223 1.755 RESID 88 (V): HA 3.878 3.878 3.820 0.058 RESID 88 (V): CA 66.421 66.421 64.905 1.516 RESID 88 (V): CB 31.587 31.587 31.360 0.227 RESID 88 (V): H 8.429 8.429 7.464 0.965 RESID 89 (H): N 118.915 118.915 114.658 4.257 RESID 89 (H): HA 4.875 4.875 4.542 0.333 RESID 89 (H): CA 57.120 57.120 56.822 0.298 RESID 89 (H): CB 29.083 29.083 29.327 -0.244 RESID 89 (H): H 8.797 8.797 7.275 1.522 RESID 90 (Q): N 116.728 116.728 117.515 -0.787 RESID 90 (Q): HA 4.385 4.385 4.252 0.133 RESID 90 (Q): CA 55.289 55.289 56.825 -1.536 RESID 90 (Q): CB 30.952 30.952 30.556 0.396 RESID 90 (Q): H 7.986 7.986 7.610 0.376 RESID 91 (R): N 115.165 115.165 115.675 -0.510 RESID 91 (R): HA 4.013 4.013 4.291 -0.278 RESID 91 (R): CA 57.183 57.183 56.873 0.310 RESID 91 (R): CB 26.049 26.049 31.161 -5.112 RESID 91 (R): H 7.883 7.883 7.527 0.356 RESID 92 (I): N 120.087 120.087 122.205 -2.118 RESID 92 (I): HA 3.985 3.985 4.033 -0.048 RESID 92 (I): CA 60.656 60.656 62.358 -1.702 RESID 92 (I): CB 38.930 38.930 38.430 0.500 RESID 92 (I): H 8.335 8.335 7.848 0.487 RESID 93 (D): N 129.228 129.228 127.086 2.142 RESID 93 (D): HA 4.485 4.485 4.721 -0.236 RESID 93 (D): CA 55.043 55.043 52.643 2.400 RESID 93 (D): CB 40.396 40.396 39.809 0.587 RESID 93 (D): H 8.620 8.620 8.526 0.094 RESID 94 (V): N 115.790 115.790 115.959 -0.169 RESID 94 (V): HA 4.633 4.633 4.011 0.622 RESID 94 (V): CA 59.120 59.120 61.984 -2.864 RESID 94 (V): CB 35.512 35.512 32.768 2.744 RESID 94 (V): H 7.751 7.751 7.503 0.248 RESID 95 (K): N 118.915 118.915 119.897 -0.982 RESID 95 (K): HA 4.393 4.393 4.484 -0.091 RESID 95 (K): CA 56.671 56.671 56.735 -0.064 RESID 95 (K): CB 34.008 34.008 34.508 -0.500 RESID 95 (K): H 9.239 9.239 8.637 0.602 RESID 96 (D): N 112.040 112.040 114.354 -2.314 RESID 96 (D): HA 5.562 5.562 5.331 0.231 RESID 96 (D): CA 52.829 52.829 52.535 0.294 RESID 96 (D): CB 44.604 44.604 43.361 1.243 RESID 96 (D): H 7.412 7.412 7.555 -0.143 RESID 97 (T): N 109.540 109.540 114.316 -4.776 RESID 97 (T): HA 3.661 3.661 3.896 -0.235 RESID 97 (T): CA 65.947 65.947 67.157 -1.210 RESID 97 (T): CB 70.285 70.285 68.854 1.431 RESID 97 (T): H 7.250 7.250 8.291 -1.041 RESID 98 (K): N 121.102 121.102 122.238 -1.136 RESID 98 (K): HA 3.945 3.945 3.992 -0.047 RESID 98 (K): CA 59.628 59.628 59.537 0.091 RESID 98 (K): CB 31.927 31.927 31.904 0.023 RESID 98 (K): H 7.868 7.868 8.192 -0.324 RESID 99 (E): N 119.228 119.228 118.804 0.424 RESID 99 (E): HA 4.077 4.077 4.021 0.057 RESID 99 (E): CA 59.795 59.795 59.347 0.448 RESID 99 (E): CB 30.246 30.246 29.494 0.752 RESID 99 (E): H 8.384 8.384 8.880 -0.496 RESID 100 (A): N 118.915 118.915 121.667 -2.752 RESID 100 (A): HA 4.386 4.386 4.166 0.220 RESID 100 (A): CA 55.396 55.396 54.911 0.485 RESID 100 (A): CB 19.759 19.759 18.629 1.130 RESID 100 (A): H 7.382 7.382 7.616 -0.234 RESID 101 (L): N 117.978 117.978 119.530 -1.552 RESID 101 (L): HA 4.020 4.020 4.138 -0.118 RESID 101 (L): CA 57.975 57.975 57.681 0.294 RESID 101 (L): CB 41.493 41.493 41.223 0.270 RESID 101 (L): H 8.119 8.119 7.939 0.180 RESID 102 (D): N 120.478 120.478 120.164 0.314 RESID 102 (D): HA 4.367 4.367 4.388 -0.021 RESID 102 (D): CA 57.352 57.352 57.615 -0.263 RESID 102 (D): CB 39.722 39.722 40.728 -1.006 RESID 102 (D): H 8.679 8.679 8.191 0.488 RESID 103 (K): N 120.165 120.165 119.779 0.386 RESID 103 (K): HA 4.164 4.164 4.119 0.045 RESID 103 (K): CA 58.364 58.364 59.498 -1.134 RESID 103 (K): CB 31.532 31.532 32.455 -0.923 RESID 103 (K): H 8.207 8.207 7.734 0.473 RESID 104 (I): N 119.852 119.852 118.671 1.181 RESID 104 (I): HA 3.810 3.810 3.776 0.034 RESID 104 (I): CA 64.608 64.608 65.345 -0.737 RESID 104 (I): CB 37.434 37.434 38.007 -0.573 RESID 104 (I): H 8.163 8.163 7.610 0.553 RESID 105 (E): N 121.415 121.415 119.630 1.785 RESID 105 (E): HA 4.035 4.035 4.049 -0.014 RESID 105 (E): CA 59.634 59.634 59.128 0.506 RESID 105 (E): CB 32.756 32.756 29.780 2.976 RESID 105 (E): H 8.001 8.001 8.215 -0.214 RESID 106 (E): N 119.228 119.228 120.799 -1.571 RESID 106 (E): HA 4.090 4.090 4.090 -0.000 RESID 106 (E): CA 59.267 59.267 59.642 -0.375 RESID 106 (E): CB 29.597 29.597 29.697 -0.100 RESID 106 (E): H 8.031 8.031 8.025 0.006 RESID 107 (E): N 118.915 118.915 119.162 -0.247 RESID 107 (E): HA 4.073 4.073 4.004 0.069 RESID 107 (E): CA 59.341 59.341 59.422 -0.081 RESID 107 (E): CB 29.870 29.870 29.634 0.237 RESID 107 (E): H 8.016 8.016 8.100 -0.084 RESID 108 (Q): N 118.290 118.290 117.774 0.516 RESID 108 (Q): HA 4.147 4.147 4.179 -0.032 RESID 108 (Q): CA 58.407 58.407 58.032 0.375 RESID 108 (Q): CB 28.845 28.845 28.607 0.238 RESID 108 (Q): H 8.252 8.252 7.734 0.518 RESID 109 (N): N 118.290 118.290 119.441 -1.151 RESID 109 (N): HA 4.617 4.617 4.371 0.246 RESID 109 (N): CA 54.882 54.882 56.508 -1.626 RESID 109 (N): CB 38.525 38.525 38.670 -0.145 RESID 109 (N): H 8.252 8.252 7.898 0.354 RESID 110 (K): N 120.478 120.478 119.927 0.551 RESID 110 (K): HA 4.230 4.230 3.998 0.232 RESID 110 (K): CA 58.311 58.311 59.874 -1.563 RESID 110 (K): CB 32.691 32.691 32.436 0.255 RESID 110 (K): H 8.031 8.031 7.807 0.224 RESID 111 (S): N 114.540 114.540 113.824 0.716 RESID 111 (S): HA 4.368 4.368 4.202 0.166 RESID 111 (S): CA 59.764 59.764 61.491 -1.727 RESID 111 (S): CB 63.442 63.442 63.054 0.388 RESID 111 (S): H 8.031 8.031 7.784 0.247 RESID 112 (K): N 122.040 122.040 121.058 0.982 RESID 112 (K): HA 4.245 4.245 4.228 0.017 RESID 112 (K): CA 57.329 57.329 57.980 -0.651 RESID 112 (K): CB 32.775 32.775 32.493 0.282 RESID 112 (K): H 7.957 7.957 7.531 0.426 RESID 113 (K): N 120.790 120.790 118.571 2.219 RESID 113 (K): HA 4.150 4.150 4.150 0.000 RESID 113 (K): CA 59.134 59.134 59.053 0.081 RESID 113 (K): CB 32.766 32.766 32.874 -0.108 RESID 113 (K): H 8.016 8.016 8.106 -0.090 RESID 114 (K): N 121.728 121.728 119.421 2.307 RESID 114 (K): HA 4.263 4.263 4.087 0.176 RESID 114 (K): CA 57.185 57.185 58.256 -1.071 RESID 114 (K): CB 32.857 32.857 32.563 0.294 RESID 114 (K): H 8.119 8.119 8.291 -0.172 RESID 115 (A): N 124.228 124.228 118.015 6.213 RESID 115 (A): HA 4.268 4.268 4.631 -0.363 RESID 115 (A): CA 53.035 53.035 52.190 0.845 RESID 115 (A): CB 19.038 19.038 18.001 1.037 RESID 115 (A): H 8.178 8.178 7.271 0.907 RESID 116 (Q): N 119.228 119.228 117.900 1.328 RESID 116 (Q): HA 4.248 4.248 4.386 -0.138 RESID 116 (Q): CA 56.549 56.549 57.269 -0.720 RESID 116 (Q): H 8.237 8.237 7.674 0.563 RESID 117 (Q): N 120.478 120.478 120.770 -0.292 RESID 117 (Q): HA 4.269 4.269 3.978 0.291 RESID 117 (Q): CA 56.324 56.324 58.682 -2.358 RESID 117 (Q): CB 29.606 29.606 28.606 1.000 RESID 117 (Q): H 8.266 8.266 7.923 0.343 RESID 118 (A): N 124.852 124.852 120.570 4.282 RESID 118 (A): HA 4.276 4.276 4.089 0.187 RESID 118 (A): CA 52.837 52.837 54.199 -1.362 RESID 118 (A): CB 19.062 19.062 18.287 0.775 RESID 118 (A): H 8.266 8.266 8.405 -0.139 RESID 119 (A): N 122.978 122.978 120.869 2.109 RESID 119 (A): HA 4.294 4.294 4.405 -0.111 RESID 119 (A): CA 52.637 52.637 51.744 0.893 RESID 119 (A): CB 19.201 19.201 17.340 1.861 RESID 119 (A): H 8.163 8.163 7.742 0.421 RESID 120 (A): N 122.665 122.665 122.237 0.428 RESID 120 (A): HA 4.277 4.277 4.525 -0.248 RESID 120 (A): CA 52.736 52.736 52.590 0.146 RESID 120 (A): CB 19.167 19.167 19.800 -0.633 RESID 120 (A): H 8.163 8.163 7.680 0.483 RESID 121 (D): N 119.228 119.228 119.184 0.044 RESID 121 (D): HA 4.682 4.682 5.093 -0.411 RESID 121 (D): CA 54.264 54.264 54.077 0.187 RESID 121 (D): CB 41.128 41.128 42.812 -1.684 RESID 121 (D): H 8.252 8.252 8.327 -0.075 RESID 122 (T): N 113.602 113.602 112.720 0.882 RESID 122 (T): HA 4.358 4.358 4.010 0.348 RESID 122 (T): CA 61.971 61.971 62.332 -0.361 RESID 122 (T): CB 69.586 69.586 69.110 0.476 RESID 122 (T): H 8.075 8.075 7.881 0.194 RESID 123 (G): N 110.478 110.478 107.552 2.926 RESID 123 (G): CA 45.603 45.603 45.889 -0.286 RESID 123 (G): H 8.414 8.414 8.437 -0.023 RESID 124 (N): N 118.602 118.602 117.950 0.652 RESID 124 (N): HA 4.608 4.608 4.784 -0.176 RESID 124 (N): CA 54.733 54.733 52.651 2.082 RESID 124 (N): CB 38.538 38.538 40.206 -1.668 RESID 124 (N): H 8.266 8.266 7.737 0.529 RESID 125 (N): N 119.228 119.228 121.113 -1.885 RESID 125 (N): HA 4.724 4.724 4.633 0.091 RESID 125 (N): CA 53.453 53.453 53.862 -0.409 RESID 125 (N): CB 38.813 38.813 39.335 -0.522 RESID 125 (N): H 8.443 8.443 8.697 -0.254 RESID 126 (S): N 115.790 115.790 116.256 -0.466 RESID 126 (S): HA 4.388 4.388 4.395 -0.007 RESID 126 (S): CA 58.851 58.851 59.379 -0.528 RESID 126 (S): CB 63.926 63.926 62.805 1.121 RESID 126 (S): H 8.266 8.266 8.095 0.171 RESID 127 (Q): N 121.728 121.728 125.917 -4.189 RESID 127 (Q): HA 4.323 4.323 4.466 -0.143 RESID 127 (Q): CA 56.223 56.223 55.671 0.552 RESID 127 (Q): CB 29.168 29.168 30.630 -1.462 RESID 127 (Q): H 8.355 8.355 8.475 -0.120 RESID 128 (V): N 119.852 119.852 122.624 -2.772 RESID 128 (V): HA 4.109 4.109 4.477 -0.368 RESID 128 (V): CA 62.665 62.665 61.241 1.424 RESID 128 (V): CB 32.769 32.769 33.100 -0.331 RESID 128 (V): H 7.986 7.986 8.306 -0.320 RESID 129 (S): N 117.978 117.978 121.106 -3.128 RESID 129 (S): HA 4.136 4.136 4.741 -0.605 RESID 129 (S): CA 58.404 58.404 57.801 0.603 RESID 129 (S): CB 63.755 63.755 63.535 0.220 RESID 129 (S): H 8.252 8.252 8.546 -0.294 RESID 130 (Q): N 121.728 121.728 122.267 -0.539 RESID 130 (Q): HA 4.355 4.355 4.758 -0.403 RESID 130 (Q): CA 56.150 56.150 54.629 1.521 RESID 130 (Q): CB 29.373 29.373 29.328 0.045 RESID 130 (Q): H 8.355 8.355 8.636 -0.281 RESID 131 (N): N 118.290 118.290 117.393 0.897 RESID 131 (N): HA 4.632 4.632 4.992 -0.360 RESID 131 (N): CA 53.568 53.568 52.990 0.577 RESID 131 (N): H 8.252 8.252 9.111 -0.859 N HA C CA CB H RESID 4 (R): 0.364 0.047 ----- 0.016 0.335 0.112 RESID 5 (A): 0.786 0.107 ----- -0.484 0.161 0.012 RESID 6 (S): -2.348 -0.294 ----- 0.137 0.229 -0.301 RESID 7 (V): -2.783 -0.252 ----- 1.461 -0.296 -0.381 RESID 8 (L): -2.757 0.183 ----- -0.570 1.108 -0.093 RESID 9 (S): -1.560 0.176 ----- -0.746 0.187 0.241 RESID 10 (G): 0.802 ----- ----- 0.693 ----- 0.257 RESID 11 (G): 1.259 ----- ----- 0.233 ----- 0.996 RESID 12 (E): -1.850 -0.097 ----- 0.553 1.830 0.131 RESID 13 (L): -0.594 0.016 ----- -0.255 -0.907 0.018 RESID 14 (D): -2.752 0.077 ----- -0.813 0.253 -0.244 RESID 15 (K): -3.778 -0.055 ----- -0.776 -0.036 -0.543 RESID 16 (W): -0.066 -0.129 ----- -0.281 1.596 0.557 RESID 17 (E): 11.194 0.360 ----- -2.030 0.230 -0.692 RESID 18 (K): -3.609 0.328 ----- -1.606 0.841 0.115 RESID 19 (I): 2.984 -0.436 ----- -0.561 0.552 -0.455 RESID 20 (R): 1.067 0.001 ----- 1.281 0.319 -0.530 RESID 21 (L): -0.098 -0.341 ----- 2.078 -0.630 0.001 RESID 22 (R): 4.287 0.281 ----- -0.825 -0.646 1.343 RESID 23 (P): ----- -0.237 ----- -1.040 -0.595 ----- RESID 24 (G): 6.094 ----- ----- 1.158 ----- 0.798 RESID 25 (G): 0.034 ----- ----- 0.304 ----- 0.962 RESID 26 (K): -0.299 -0.131 ----- 0.618 0.552 0.390 RESID 27 (K): -4.447 0.235 ----- 0.496 1.914 -0.260 RESID 28 (Q): 0.860 0.675 ----- -1.149 4.287 0.180 RESID 29 (Y): -0.056 -0.679 ----- 0.988 -1.931 -0.529 RESID 30 (K): -2.193 0.341 ----- -0.839 2.179 1.373 RESID 31 (L): 4.344 0.021 ----- 1.107 -0.366 0.835 RESID 32 (K): -3.735 0.191 ----- -0.114 -0.360 -0.279 RESID 33 (H): 2.799 -0.146 ----- 3.511 2.188 0.206 RESID 34 (I): -1.496 -0.129 ----- -0.920 -0.795 0.342 RESID 35 (V): 3.259 -0.146 ----- -0.360 0.647 -0.912 RESID 36 (W): -2.482 -0.025 ----- 0.103 -0.957 0.724 RESID 37 (A): 1.300 -0.233 ----- 0.363 -0.839 0.085 RESID 38 (S): -3.222 -0.177 ----- 1.269 -0.283 0.634 RESID 39 (R): -1.004 0.121 ----- -0.827 -0.334 0.054 RESID 40 (E): 1.413 -0.008 ----- -0.204 0.750 0.570 RESID 41 (L): -3.304 -0.154 ----- 0.534 -1.841 0.261 RESID 42 (E): -1.219 0.142 ----- 0.403 0.420 -0.068 RESID 43 (R): 1.079 0.020 ----- 0.991 -0.191 0.398 RESID 44 (F): -0.510 -0.028 ----- 1.026 1.273 -0.024 RESID 45 (A): -0.417 0.083 ----- 0.129 -0.602 0.260 RESID 46 (V): 0.979 -0.064 ----- -0.232 0.075 0.169 RESID 47 (N): -1.384 -0.071 ----- -1.097 0.784 -0.460 RESID 48 (P): ----- -0.184 ----- -0.360 -0.190 ----- RESID 49 (G): 0.721 ----- ----- 0.233 ----- -0.045 RESID 50 (L): 0.119 -0.024 ----- 1.189 -0.223 0.246 RESID 51 (L): -6.292 0.051 ----- -0.491 0.533 -0.352 RESID 52 (E): 0.676 -0.328 ----- 3.166 1.689 -0.020 RESID 53 (T): 11.730 -0.083 ----- -1.553 1.351 -0.310 RESID 54 (S): -2.265 -0.216 ----- 0.963 -0.387 0.372 RESID 55 (E): 0.247 -0.303 ----- 0.924 -0.543 0.359 RESID 56 (G): 2.003 ----- ----- 0.544 ----- 0.260 RESID 57 (C): -1.632 0.017 ----- 0.660 20.199 0.018 RESID 58 (R): 1.186 0.061 ----- 0.352 -0.382 0.465 RESID 59 (Q): 1.124 -0.043 ----- 0.387 -0.446 0.550 RESID 60 (I): -0.198 -0.050 ----- 0.303 -0.056 -0.306 RESID 61 (L): 0.840 -0.259 ----- 1.450 -0.514 0.025 RESID 62 (G): -2.907 ----- ----- 0.478 ----- 0.345 RESID 63 (Q): 1.025 -0.150 ----- 0.406 0.068 0.186 RESID 64 (L): -2.000 0.087 ----- 0.027 2.128 0.807 RESID 65 (Q): -1.053 -0.042 ----- 0.621 -1.015 -0.255 RESID 66 (P): ----- 0.067 ----- 0.955 -0.063 ----- RESID 67 (S): -1.676 0.184 ----- -0.135 0.944 0.262 RESID 68 (L): -0.589 -0.006 ----- -0.101 0.278 -0.329 RESID 69 (Q): -2.171 0.011 ----- -0.124 -0.506 -0.482 RESID 70 (T): -1.408 -0.068 ----- 0.351 0.087 -0.185 RESID 71 (G): -0.324 ----- ----- 1.327 ----- 0.287 RESID 72 (S): -0.426 -0.181 ----- 0.642 -0.302 0.041 RESID 73 (E): 4.183 0.004 ----- 0.358 0.125 0.169 RESID 74 (E): 0.041 -0.114 ----- 0.999 -0.312 0.606 RESID 75 (L): 0.492 0.097 ----- -0.083 -0.792 -0.072 RESID 76 (R): 0.241 -0.062 ----- 0.367 -0.576 -0.633 RESID 77 (S): -1.481 0.061 ----- 0.031 -0.130 0.609 RESID 78 (L): 2.178 0.133 ----- 0.809 0.624 0.679 RESID 79 (Y): 0.454 -0.423 ----- 1.082 0.852 0.015 RESID 80 (N): -0.653 -0.241 ----- -0.348 -0.416 0.906 RESID 81 (T): -3.167 -0.328 ----- 0.470 -0.190 -0.087 RESID 82 (I): 0.094 -0.150 ----- -0.653 -0.869 -0.665 RESID 83 (A): 1.896 -0.072 ----- 0.664 -0.209 1.467 RESID 84 (V): -1.481 -0.288 ----- 1.247 0.073 0.135 RESID 85 (L): 1.136 -0.174 ----- 0.470 0.451 -0.089 RESID 86 (Y): -1.460 -0.103 ----- 1.612 0.427 1.125 RESID 87 (C): 0.247 0.045 ----- 1.832 19.398 -0.897 RESID 88 (V): 1.755 0.058 ----- 1.516 0.227 0.965 RESID 89 (H): 4.257 0.333 ----- 0.298 -0.244 1.522 RESID 90 (Q): -0.787 0.133 ----- -1.536 0.396 0.376 RESID 91 (R): -0.510 -0.278 ----- 0.310 -5.112 0.356 RESID 92 (I): -2.118 -0.048 ----- -1.702 0.500 0.487 RESID 93 (D): 2.142 -0.236 ----- 2.400 0.587 0.094 RESID 94 (V): -0.169 0.622 ----- -2.864 2.744 0.248 RESID 95 (K): -0.982 -0.091 ----- -0.064 -0.500 0.602 RESID 96 (D): -2.314 0.231 ----- 0.294 1.243 -0.143 RESID 97 (T): -4.776 -0.235 ----- -1.210 1.431 -1.041 RESID 98 (K): -1.136 -0.047 ----- 0.091 0.023 -0.324 RESID 99 (E): 0.424 0.057 ----- 0.448 0.752 -0.496 RESID 100 (A): -2.752 0.220 ----- 0.485 1.130 -0.234 RESID 101 (L): -1.552 -0.118 ----- 0.294 0.270 0.180 RESID 102 (D): 0.314 -0.021 ----- -0.263 -1.006 0.488 RESID 103 (K): 0.386 0.045 ----- -1.134 -0.923 0.473 RESID 104 (I): 1.181 0.034 ----- -0.737 -0.573 0.553 RESID 105 (E): 1.785 -0.014 ----- 0.506 2.976 -0.214 RESID 106 (E): -1.571 -0.000 ----- -0.375 -0.100 0.006 RESID 107 (E): -0.247 0.069 ----- -0.081 0.237 -0.084 RESID 108 (Q): 0.516 -0.032 ----- 0.375 0.238 0.518 RESID 109 (N): -1.151 0.246 ----- -1.626 -0.145 0.354 RESID 110 (K): 0.551 0.232 ----- -1.563 0.255 0.224 RESID 111 (S): 0.716 0.166 ----- -1.727 0.388 0.247 RESID 112 (K): 0.982 0.017 ----- -0.651 0.282 0.426 RESID 113 (K): 2.219 0.000 ----- 0.081 -0.108 -0.090 RESID 114 (K): 2.307 0.176 ----- -1.071 0.294 -0.172 RESID 115 (A): 6.213 -0.363 ----- 0.845 1.037 0.907 RESID 116 (Q): 1.328 -0.138 ----- -0.720 ----- 0.563 RESID 117 (Q): -0.292 0.291 ----- -2.358 1.000 0.343 RESID 118 (A): 4.282 0.187 ----- -1.362 0.775 -0.139 RESID 119 (A): 2.109 -0.111 ----- 0.893 1.861 0.421 RESID 120 (A): 0.428 -0.248 ----- 0.146 -0.633 0.483 RESID 121 (D): 0.044 -0.411 ----- 0.187 -1.684 -0.075 RESID 122 (T): 0.882 0.348 ----- -0.361 0.476 0.194 RESID 123 (G): 2.926 ----- ----- -0.286 ----- -0.023 RESID 124 (N): 0.652 -0.176 ----- 2.082 -1.668 0.529 RESID 125 (N): -1.885 0.091 ----- -0.409 -0.522 -0.254 RESID 126 (S): -0.466 -0.007 ----- -0.528 1.121 0.171 RESID 127 (Q): -4.189 -0.143 ----- 0.552 -1.462 -0.120 RESID 128 (V): -2.772 -0.368 ----- 1.424 -0.331 -0.320 RESID 129 (S): -3.128 -0.605 ----- 0.603 0.220 -0.294 RESID 130 (Q): -0.539 -0.403 ----- 1.521 0.045 -0.281 RESID 131 (N): 0.897 -0.360 ----- 0.577 ----- -0.859 DATA CS_STAT_INFO N RMS: 2.588 ppm Count: 126 Average Difference: -0.031 +/- 2.598 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 138 Average Difference: 0.012 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.032 ppm Count: 129 Average Difference: -0.145 +/- 1.026 ppm DATA CS_STAT_INFO CB RMS: 2.808 ppm Count: 118 Average Difference: -0.470 +/- 2.780 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 126 Average Difference: -0.143 +/- 0.490 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.842 123.842 123.198 0.644 RESID 3 (A): HA 4.328 4.328 3.881 0.447 RESID 3 (A): CA 52.537 52.537 52.781 -0.244 RESID 3 (A): CB 17.251 17.251 18.291 -1.040 RESID 3 (A): H 8.183 8.183 8.390 -0.207 RESID 4 (R): N 120.165 120.165 119.234 0.931 RESID 4 (R): HA 4.256 4.256 4.303 -0.047 RESID 4 (R): CA 55.965 55.965 56.455 -0.490 RESID 4 (R): CB 30.961 30.961 31.132 -0.171 RESID 4 (R): H 8.429 8.429 8.007 0.422 RESID 5 (A): N 125.165 125.165 124.789 0.376 RESID 5 (A): HA 4.282 4.282 4.555 -0.273 RESID 5 (A): CA 52.371 52.371 51.586 0.785 RESID 5 (A): CB 19.672 19.672 18.922 0.750 RESID 5 (A): H 8.370 8.370 8.009 0.361 RESID 6 (S): N 114.540 114.540 119.198 -4.658 RESID 6 (S): HA 4.479 4.479 4.575 -0.096 RESID 6 (S): CA 57.804 57.804 58.025 -0.221 RESID 6 (S): CB 64.034 64.034 64.271 -0.237 RESID 6 (S): H 8.134 8.134 8.518 -0.384 RESID 7 (V): N 121.415 121.415 122.416 -1.001 RESID 7 (V): HA 3.617 3.617 4.127 -0.510 RESID 7 (V): CA 65.711 65.711 63.238 2.473 RESID 7 (V): CB 31.936 31.936 31.914 0.022 RESID 7 (V): H 8.119 8.119 8.168 -0.049 RESID 8 (L): N 115.478 115.478 121.057 -5.579 RESID 8 (L): HA 4.914 4.914 4.732 0.182 RESID 8 (L): CA 52.475 52.475 53.693 -1.218 RESID 8 (L): CB 44.314 44.314 42.412 1.902 RESID 8 (L): H 7.382 7.382 7.628 -0.246 RESID 9 (S): N 118.290 118.290 119.802 -1.512 RESID 9 (S): HA 4.606 4.606 4.480 0.126 RESID 9 (S): CA 57.197 57.197 57.729 -0.532 RESID 9 (S): CB 65.426 65.426 65.448 -0.021 RESID 9 (S): H 9.166 9.166 8.917 0.249 RESID 10 (G): N 109.228 109.228 108.544 0.684 RESID 10 (G): CA 47.674 47.674 46.960 0.714 RESID 10 (G): H 8.959 8.959 8.713 0.246 RESID 11 (G): N 111.102 111.102 109.910 1.192 RESID 11 (G): CA 46.661 46.661 46.471 0.190 RESID 11 (G): H 8.782 8.782 7.793 0.989 RESID 12 (E): N 120.165 120.165 122.034 -1.869 RESID 12 (E): HA 3.950 3.950 4.057 -0.107 RESID 12 (E): CA 59.096 59.096 58.595 0.501 RESID 12 (E): CB 31.290 31.290 29.483 1.807 RESID 12 (E): H 7.751 7.751 7.581 0.170 RESID 13 (L): N 121.415 121.415 121.688 -0.273 RESID 13 (L): HA 4.108 4.108 4.073 0.035 RESID 13 (L): CA 58.062 58.062 58.216 -0.154 RESID 13 (L): CB 40.936 40.936 41.751 -0.815 RESID 13 (L): H 8.340 8.340 8.413 -0.073 RESID 14 (D): N 116.415 116.415 119.871 -3.456 RESID 14 (D): HA 4.393 4.393 4.360 0.033 RESID 14 (D): CA 57.136 57.136 57.800 -0.663 RESID 14 (D): CB 41.086 41.086 40.498 0.588 RESID 14 (D): H 7.574 7.574 7.862 -0.288 RESID 15 (K): N 115.478 115.478 120.334 -4.856 RESID 15 (K): HA 4.046 4.046 4.125 -0.079 RESID 15 (K): CA 58.402 58.402 59.455 -1.053 RESID 15 (K): CB 32.359 32.359 32.375 -0.016 RESID 15 (K): H 7.117 7.117 7.521 -0.404 RESID 16 (W): N 121.693 121.693 121.040 0.653 RESID 16 (W): HA 4.025 4.025 4.154 -0.129 RESID 16 (W): CA 60.286 60.286 60.656 -0.369 RESID 16 (W): CB 31.113 31.113 29.569 1.544 RESID 16 (W): H 8.646 8.646 8.388 0.258 RESID 17 (E): N 127.710 127.710 116.458 11.252 RESID 17 (E): HA 4.691 4.691 4.346 0.345 RESID 17 (E): CA 56.769 56.769 58.693 -1.924 RESID 17 (E): CB 29.745 29.745 29.526 0.219 RESID 17 (E): H 7.571 7.571 8.143 -0.572 RESID 18 (K): N 115.790 115.790 118.931 -3.141 RESID 18 (K): HA 4.497 4.497 4.197 0.300 RESID 18 (K): CA 55.569 55.569 57.989 -2.420 RESID 18 (K): CB 33.939 33.939 33.127 0.812 RESID 18 (K): H 7.456 7.456 7.271 0.185 RESID 19 (I): N 124.228 124.228 119.518 4.710 RESID 19 (I): HA 3.557 3.557 4.018 -0.461 RESID 19 (I): CA 63.120 63.120 63.692 -0.572 RESID 19 (I): CB 38.182 38.182 37.729 0.453 RESID 19 (I): H 7.633 7.633 8.065 -0.432 RESID 20 (R): N 125.790 125.790 123.988 1.802 RESID 20 (R): HA 4.428 4.428 4.443 -0.015 RESID 20 (R): CA 56.495 56.495 54.927 1.568 RESID 20 (R): CB 31.537 31.537 32.098 -0.561 RESID 20 (R): H 8.031 8.031 8.363 -0.332 RESID 21 (L): N 120.165 120.165 119.914 0.251 RESID 21 (L): HA 3.431 3.431 3.911 -0.480 RESID 21 (L): CA 58.235 58.235 56.843 1.392 RESID 21 (L): CB 41.554 41.554 42.022 -0.468 RESID 21 (L): H 7.810 7.810 7.904 -0.094 RESID 22 (R): N 119.540 119.540 115.961 3.579 RESID 22 (R): HA 4.845 4.845 4.626 0.219 RESID 22 (R): CA 52.844 52.844 53.691 -0.847 RESID 22 (R): CB 31.617 31.617 32.227 -0.610 RESID 22 (R): H 8.974 8.974 7.645 1.329 RESID 23 (P): HA 4.360 4.360 4.371 -0.011 RESID 23 (P): CA 63.436 63.436 64.813 -1.377 RESID 23 (P): CB 31.565 31.565 32.200 -0.635 RESID 24 (G): N 112.665 112.665 107.364 5.301 RESID 24 (G): CA 45.805 45.805 44.428 1.377 RESID 24 (G): H 9.138 9.138 8.071 1.067 RESID 25 (G): N 107.978 107.978 107.649 0.329 RESID 25 (G): CA 44.572 44.572 44.439 0.133 RESID 25 (G): H 8.134 8.134 7.635 0.499 RESID 26 (K): N 117.665 117.665 119.324 -1.659 RESID 26 (K): HA 4.264 4.264 4.580 -0.316 RESID 26 (K): CA 56.853 56.853 56.080 0.773 RESID 26 (K): CB 34.056 34.056 32.468 1.588 RESID 26 (K): H 8.665 8.665 8.300 0.365 RESID 27 (K): N 117.925 117.925 119.307 -1.382 RESID 27 (K): HA 4.311 4.311 4.551 -0.240 RESID 27 (K): CA 57.211 57.211 55.421 1.790 RESID 27 (K): CB 33.878 33.878 34.883 -1.005 RESID 27 (K): H 7.817 7.817 7.744 0.073 RESID 28 (Q): N 122.978 122.978 119.880 3.098 RESID 28 (Q): HA 4.816 4.816 4.338 0.478 RESID 28 (Q): CA 54.473 54.473 54.944 -0.471 RESID 28 (Q): CB 34.054 34.054 30.069 3.985 RESID 28 (Q): H 8.458 8.458 8.425 0.033 RESID 29 (Y): N 119.540 119.540 119.336 0.204 RESID 29 (Y): HA 3.732 3.732 4.485 -0.753 RESID 29 (Y): CA 61.010 61.010 58.809 2.201 RESID 29 (Y): CB 37.216 37.216 39.495 -2.279 RESID 29 (Y): H 7.824 7.824 8.501 -0.677 RESID 30 (K): N 117.978 117.978 120.433 -2.455 RESID 30 (K): HA 5.216 5.216 4.897 0.319 RESID 30 (K): CA 54.065 54.065 54.575 -0.510 RESID 30 (K): CB 38.588 38.588 36.300 2.288 RESID 30 (K): H 10.610 10.610 9.277 1.333 RESID 31 (L): N 128.602 128.602 124.273 4.329 RESID 31 (L): HA 4.181 4.181 4.150 0.031 RESID 31 (L): CA 59.234 59.234 58.343 0.891 RESID 31 (L): CB 41.002 41.002 41.340 -0.338 RESID 31 (L): H 9.991 9.991 9.156 0.835 RESID 32 (K): N 115.165 115.165 118.489 -3.324 RESID 32 (K): HA 4.145 4.145 3.949 0.196 RESID 32 (K): CA 59.097 59.097 59.420 -0.323 RESID 32 (K): CB 31.559 31.559 31.940 -0.381 RESID 32 (K): H 8.399 8.399 8.657 -0.258 RESID 33 (H): N 119.540 119.540 116.980 2.560 RESID 33 (H): HA 4.604 4.604 4.716 -0.112 RESID 33 (H): CA 62.891 62.891 59.508 3.383 RESID 33 (H): CB 32.784 32.784 30.562 2.222 RESID 33 (H): H 8.193 8.193 8.075 0.118 RESID 34 (I): N 119.540 119.540 120.916 -1.376 RESID 34 (I): HA 3.794 3.794 3.879 -0.085 RESID 34 (I): CA 63.848 63.848 64.865 -1.017 RESID 34 (I): CB 36.979 36.979 37.739 -0.760 RESID 34 (I): H 7.898 7.898 7.579 0.319 RESID 35 (V): N 122.040 122.040 119.384 2.656 RESID 35 (V): HA 3.612 3.612 3.712 -0.100 RESID 35 (V): CA 66.746 66.746 66.747 -0.001 RESID 35 (V): CB 32.142 32.142 31.684 0.458 RESID 35 (V): H 7.706 7.706 8.515 -0.809 RESID 36 (W): N 119.986 119.986 121.750 -1.764 RESID 36 (W): HA 4.233 4.233 4.214 0.019 RESID 36 (W): CA 62.110 62.110 61.923 0.187 RESID 36 (W): CB 28.412 28.412 29.503 -1.091 RESID 36 (W): H 8.452 8.452 7.686 0.766 RESID 37 (A): N 120.478 120.478 120.642 -0.164 RESID 37 (A): HA 3.392 3.392 3.592 -0.200 RESID 37 (A): CA 55.137 55.137 55.257 -0.120 RESID 37 (A): CB 17.430 17.430 18.176 -0.746 RESID 37 (A): H 8.311 8.311 8.246 0.065 RESID 38 (S): N 111.415 111.415 114.520 -3.105 RESID 38 (S): HA 3.906 3.906 4.060 -0.154 RESID 38 (S): CA 62.801 62.801 62.417 0.384 RESID 38 (S): CB 62.829 62.829 62.731 0.098 RESID 38 (S): H 8.259 8.259 7.753 0.506 RESID 39 (R): N 119.852 119.852 121.706 -1.854 RESID 39 (R): HA 4.146 4.146 3.927 0.219 RESID 39 (R): CA 58.410 58.410 59.151 -0.741 RESID 39 (R): CB 30.008 30.008 30.166 -0.158 RESID 39 (R): H 7.559 7.559 7.435 0.124 RESID 40 (E): N 121.102 121.102 119.272 1.830 RESID 40 (E): HA 3.787 3.787 3.793 -0.006 RESID 40 (E): CA 58.281 58.281 58.634 -0.353 RESID 40 (E): CB 29.674 29.674 28.875 0.799 RESID 40 (E): H 8.222 8.222 7.298 0.924 RESID 41 (L): N 117.040 117.040 120.474 -3.434 RESID 41 (L): HA 3.960 3.960 4.004 -0.044 RESID 41 (L): CA 58.297 58.297 58.347 -0.050 RESID 41 (L): CB 40.180 40.180 41.917 -1.738 RESID 41 (L): H 8.016 8.016 8.437 -0.421 RESID 42 (E): N 117.352 117.352 117.323 0.029 RESID 42 (E): HA 4.127 4.127 4.126 0.001 RESID 42 (E): CA 59.571 59.571 59.237 0.334 RESID 42 (E): CB 29.665 29.665 29.280 0.385 RESID 42 (E): H 7.559 7.559 7.838 -0.279 RESID 43 (R): N 119.540 119.540 119.313 0.227 RESID 43 (R): HA 4.027 4.027 4.008 0.019 RESID 43 (R): CA 58.601 58.601 58.003 0.598 RESID 43 (R): CB 29.665 29.665 29.996 -0.331 RESID 43 (R): H 7.647 7.647 7.274 0.373 RESID 44 (F): N 117.665 117.665 118.320 -0.655 RESID 44 (F): HA 4.616 4.616 4.644 -0.028 RESID 44 (F): CA 57.425 57.425 56.801 0.624 RESID 44 (F): CB 39.154 39.154 38.105 1.050 RESID 44 (F): H 7.529 7.529 7.570 -0.041 RESID 45 (A): N 118.915 118.915 119.181 -0.266 RESID 45 (A): HA 4.015 4.015 3.931 0.084 RESID 45 (A): CA 53.414 53.414 53.240 0.174 RESID 45 (A): CB 16.281 16.281 16.820 -0.539 RESID 45 (A): H 7.928 7.928 7.651 0.277 RESID 46 (V): N 119.540 119.540 118.455 1.085 RESID 46 (V): HA 4.095 4.095 4.175 -0.080 RESID 46 (V): CA 60.789 60.789 60.937 -0.148 RESID 46 (V): CB 33.420 33.420 34.025 -0.605 RESID 46 (V): H 7.765 7.765 7.746 0.019 RESID 47 (N): N 125.790 125.790 125.951 -0.161 RESID 47 (N): HA 4.646 4.646 4.803 -0.157 RESID 47 (N): CA 50.997 50.997 52.143 -1.146 RESID 47 (N): CB 39.086 39.086 38.920 0.165 RESID 47 (N): H 8.399 8.399 8.795 -0.396 RESID 48 (P): HA 4.222 4.222 4.401 -0.179 RESID 48 (P): CA 64.314 64.314 64.361 -0.047 RESID 48 (P): CB 31.740 31.740 31.980 -0.240 RESID 49 (G): N 108.290 108.290 107.126 1.164 RESID 49 (G): CA 46.530 46.530 45.313 1.217 RESID 49 (G): H 8.620 8.620 8.422 0.198 RESID 50 (L): N 121.728 121.728 119.493 2.235 RESID 50 (L): HA 4.137 4.137 4.474 -0.337 RESID 50 (L): CA 57.299 57.299 55.127 2.172 RESID 50 (L): CB 41.563 41.563 42.554 -0.991 RESID 50 (L): H 7.765 7.765 7.349 0.416 RESID 51 (L): N 112.040 112.040 119.744 -7.704 RESID 51 (L): HA 4.226 4.226 4.146 0.080 RESID 51 (L): CA 56.507 56.507 57.236 -0.729 RESID 51 (L): CB 42.490 42.490 41.827 0.663 RESID 51 (L): H 7.412 7.412 7.505 -0.093 RESID 52 (E): N 114.540 114.540 114.118 0.422 RESID 52 (E): HA 4.055 4.055 4.183 -0.128 RESID 52 (E): CA 58.384 58.384 56.855 1.529 RESID 52 (E): CB 31.058 31.058 29.210 1.848 RESID 52 (E): H 7.500 7.500 8.611 -1.111 RESID 53 (T): N 122.978 122.978 110.988 11.990 RESID 53 (T): HA 4.402 4.402 4.534 -0.132 RESID 53 (T): CA 58.306 58.306 59.674 -1.368 RESID 53 (T): CB 73.222 73.222 71.741 1.481 RESID 53 (T): H 7.235 7.235 7.470 -0.235 RESID 54 (S): N 119.228 119.228 120.838 -1.610 RESID 54 (S): HA 4.043 4.043 4.225 -0.182 RESID 54 (S): CA 62.657 62.657 61.395 1.262 RESID 54 (S): CB 62.562 62.562 62.850 -0.288 RESID 54 (S): H 9.313 9.313 8.988 0.325 RESID 55 (E): N 121.233 121.233 120.675 0.558 RESID 55 (E): HA 4.069 4.069 4.387 -0.318 RESID 55 (E): CA 59.675 59.675 58.493 1.182 RESID 55 (E): CB 28.999 28.999 29.395 -0.396 RESID 55 (E): H 8.975 8.975 8.640 0.335 RESID 56 (G): N 110.790 110.790 108.305 2.485 RESID 56 (G): CA 47.866 47.866 47.388 0.478 RESID 56 (G): H 8.517 8.517 8.236 0.281 RESID 57 (C): N 118.602 118.602 119.762 -1.160 RESID 57 (C): HA 4.024 4.024 4.118 -0.094 RESID 57 (C): CA 64.602 64.602 63.426 1.176 RESID 57 (C): CB 47.795 47.795 27.624 20.171 RESID 57 (C): H 8.134 8.134 7.921 0.213 RESID 58 (R): N 119.540 119.540 120.428 -0.888 RESID 58 (R): HA 3.550 3.550 3.621 -0.071 RESID 58 (R): CA 59.707 59.707 59.610 0.097 RESID 58 (R): CB 29.449 29.449 29.828 -0.379 RESID 58 (R): H 8.488 8.488 7.681 0.807 RESID 59 (Q): N 119.852 119.852 117.503 2.349 RESID 59 (Q): HA 4.052 4.052 4.057 -0.005 RESID 59 (Q): CA 59.400 59.400 58.773 0.627 RESID 59 (Q): CB 28.234 28.234 28.581 -0.347 RESID 59 (Q): H 8.016 8.016 7.676 0.341 RESID 60 (I): N 120.790 120.790 120.556 0.234 RESID 60 (I): HA 3.612 3.612 3.723 -0.111 RESID 60 (I): CA 65.651 65.651 65.115 0.536 RESID 60 (I): CB 37.850 37.850 37.989 -0.139 RESID 60 (I): H 8.163 8.163 7.409 0.754 RESID 61 (L): N 118.915 118.915 119.628 -0.713 RESID 61 (L): HA 3.895 3.895 4.097 -0.202 RESID 61 (L): CA 58.654 58.654 57.629 1.025 RESID 61 (L): CB 40.776 40.776 41.283 -0.507 RESID 61 (L): H 8.370 8.370 8.653 -0.283 RESID 62 (G): N 104.332 104.332 107.352 -3.020 RESID 62 (G): CA 47.184 47.184 46.847 0.336 RESID 62 (G): H 7.883 7.883 8.241 -0.358 RESID 63 (Q): N 119.852 119.852 119.782 0.070 RESID 63 (Q): HA 4.148 4.148 4.242 -0.094 RESID 63 (Q): CA 57.873 57.873 58.055 -0.182 RESID 63 (Q): CB 29.115 29.115 29.141 -0.026 RESID 63 (Q): H 7.795 7.795 7.595 0.200 RESID 64 (L): N 117.040 117.040 119.881 -2.841 RESID 64 (L): HA 4.258 4.258 3.981 0.277 RESID 64 (L): CA 56.183 56.183 56.740 -0.557 RESID 64 (L): CB 44.198 44.198 41.699 2.499 RESID 64 (L): H 8.252 8.252 7.818 0.434 RESID 65 (Q): N 118.915 118.915 119.736 -0.821 RESID 65 (Q): HA 3.779 3.779 3.854 -0.075 RESID 65 (Q): CA 61.547 61.547 60.910 0.637 RESID 65 (Q): CB 25.864 25.864 26.880 -1.016 RESID 65 (Q): H 8.104 8.104 8.146 -0.042 RESID 66 (P): HA 4.383 4.383 4.326 0.057 RESID 66 (P): CA 65.917 65.917 64.934 0.982 RESID 66 (P): CB 31.099 31.099 31.198 -0.099 RESID 67 (S): N 111.415 111.415 113.594 -2.179 RESID 67 (S): HA 4.493 4.493 4.339 0.154 RESID 67 (S): CA 59.696 59.696 60.089 -0.393 RESID 67 (S): CB 64.031 64.031 63.095 0.936 RESID 67 (S): H 7.824 7.824 7.375 0.449 RESID 68 (L): N 121.102 121.102 122.238 -1.136 RESID 68 (L): HA 3.816 3.816 3.806 0.010 RESID 68 (L): CA 57.948 57.948 58.071 -0.123 RESID 68 (L): CB 41.769 41.769 41.273 0.496 RESID 68 (L): H 7.647 7.647 7.941 -0.294 RESID 69 (Q): N 116.415 116.415 118.688 -2.273 RESID 69 (Q): HA 4.069 4.069 4.087 -0.018 RESID 69 (Q): CA 58.470 58.470 58.427 0.043 RESID 69 (Q): CB 28.428 28.428 28.868 -0.440 RESID 69 (Q): H 8.060 8.060 8.300 -0.240 RESID 70 (T): N 106.728 106.728 110.642 -3.914 RESID 70 (T): HA 4.481 4.481 4.561 -0.080 RESID 70 (T): CA 61.291 61.291 60.477 0.814 RESID 70 (T): CB 69.415 69.415 68.880 0.535 RESID 70 (T): H 7.515 7.515 7.702 -0.187 RESID 71 (G): N 109.540 109.540 109.389 0.151 RESID 71 (G): CA 45.553 45.553 43.837 1.716 RESID 71 (G): H 7.692 7.692 7.368 0.324 RESID 72 (S): N 114.540 114.540 114.856 -0.316 RESID 72 (S): HA 4.625 4.625 4.850 -0.225 RESID 72 (S): CA 57.319 57.319 57.236 0.083 RESID 72 (S): CB 64.599 64.599 66.013 -1.414 RESID 72 (S): H 8.045 8.045 8.109 -0.064 RESID 73 (E): N 124.228 124.228 121.161 3.067 RESID 73 (E): HA 4.087 4.087 4.042 0.045 RESID 73 (E): CA 59.380 59.380 60.302 -0.922 RESID 73 (E): CB 29.302 29.302 29.575 -0.273 RESID 73 (E): H 9.092 9.092 8.975 0.117 RESID 74 (E): N 120.165 120.165 119.522 0.643 RESID 74 (E): HA 4.258 4.258 4.275 -0.017 RESID 74 (E): CA 60.306 60.306 59.429 0.876 RESID 74 (E): CB 29.462 29.462 29.736 -0.274 RESID 74 (E): H 8.665 8.665 7.816 0.849 RESID 75 (L): N 121.415 121.415 120.233 1.182 RESID 75 (L): HA 4.183 4.183 4.187 -0.004 RESID 75 (L): CA 57.932 57.932 57.423 0.509 RESID 75 (L): CB 41.178 41.178 42.052 -0.874 RESID 75 (L): H 7.765 7.765 7.798 -0.033 RESID 76 (R): N 119.228 119.228 120.063 -0.835 RESID 76 (R): HA 3.933 3.933 3.988 -0.055 RESID 76 (R): CA 59.682 59.682 60.243 -0.562 RESID 76 (R): CB 29.197 29.197 30.347 -1.150 RESID 76 (R): H 7.868 7.868 8.187 -0.319 RESID 77 (S): N 114.228 114.228 116.206 -1.978 RESID 77 (S): HA 4.263 4.263 4.127 0.136 RESID 77 (S): CA 62.668 62.668 62.211 0.457 RESID 77 (S): CB 62.849 62.849 63.160 -0.311 RESID 77 (S): H 8.576 8.576 8.427 0.149 RESID 78 (L): N 125.790 125.790 122.952 2.838 RESID 78 (L): HA 4.421 4.421 4.305 0.116 RESID 78 (L): CA 58.962 58.962 57.996 0.966 RESID 78 (L): CB 41.918 41.918 41.281 0.637 RESID 78 (L): H 8.458 8.458 7.745 0.713 RESID 79 (Y): N 119.852 119.852 119.248 0.604 RESID 79 (Y): HA 3.661 3.661 4.015 -0.354 RESID 79 (Y): CA 62.802 62.802 61.941 0.861 RESID 79 (Y): CB 39.194 39.194 38.087 1.107 RESID 79 (Y): H 8.694 8.694 8.170 0.524 RESID 80 (N): N 117.040 117.040 117.843 -0.803 RESID 80 (N): HA 4.284 4.284 4.495 -0.211 RESID 80 (N): CA 55.787 55.787 56.712 -0.925 RESID 80 (N): CB 37.839 37.839 38.303 -0.464 RESID 80 (N): H 8.871 8.871 8.027 0.844 RESID 81 (T): N 115.790 115.790 118.633 -2.843 RESID 81 (T): HA 3.945 3.945 4.202 -0.257 RESID 81 (T): CA 67.855 67.855 67.751 0.104 RESID 81 (T): CB 69.140 69.140 69.051 0.089 RESID 81 (T): H 8.119 8.119 8.182 -0.063 RESID 82 (I): N 121.102 121.102 121.110 -0.008 RESID 82 (I): HA 3.668 3.668 3.747 -0.079 RESID 82 (I): CA 64.520 64.520 65.571 -1.051 RESID 82 (I): CB 36.486 36.486 37.394 -0.908 RESID 82 (I): H 8.090 8.090 8.695 -0.605 RESID 83 (A): N 125.165 125.165 123.273 1.892 RESID 83 (A): HA 3.891 3.891 3.899 -0.008 RESID 83 (A): CA 55.855 55.855 55.321 0.534 RESID 83 (A): CB 17.841 17.841 17.912 -0.071 RESID 83 (A): H 8.782 8.782 7.409 1.373 RESID 84 (V): N 117.665 117.665 119.186 -1.521 RESID 84 (V): HA 3.328 3.328 3.601 -0.273 RESID 84 (V): CA 67.465 67.465 67.014 0.451 RESID 84 (V): CB 30.695 30.695 31.141 -0.446 RESID 84 (V): H 7.795 7.795 7.600 0.195 RESID 85 (L): N 122.040 122.040 120.374 1.666 RESID 85 (L): HA 3.815 3.815 3.954 -0.139 RESID 85 (L): CA 58.310 58.310 58.532 -0.222 RESID 85 (L): CB 42.148 42.148 41.947 0.201 RESID 85 (L): H 8.163 8.163 8.138 0.025 RESID 86 (Y): N 118.915 118.915 120.196 -1.281 RESID 86 (Y): HA 3.912 3.912 4.015 -0.103 RESID 86 (Y): CA 62.818 62.818 61.523 1.295 RESID 86 (Y): CB 38.287 38.287 38.096 0.191 RESID 86 (Y): H 9.062 9.062 8.394 0.668 RESID 87 (C): N 116.102 116.102 116.714 -0.612 RESID 87 (C): HA 3.794 3.794 3.761 0.033 RESID 87 (C): CA 65.966 65.966 65.132 0.834 RESID 87 (C): CB 46.557 46.557 26.973 19.584 RESID 87 (C): H 7.515 7.515 8.525 -1.010 RESID 88 (V): N 119.978 119.978 119.198 0.780 RESID 88 (V): HA 3.878 3.878 3.826 0.052 RESID 88 (V): CA 66.421 66.421 66.321 0.100 RESID 88 (V): CB 31.587 31.587 31.691 -0.104 RESID 88 (V): H 8.429 8.429 7.298 1.131 RESID 89 (H): N 118.915 118.915 114.587 4.328 RESID 89 (H): HA 4.875 4.875 4.493 0.382 RESID 89 (H): CA 57.120 57.120 56.330 0.790 RESID 89 (H): CB 29.083 29.083 29.246 -0.163 RESID 89 (H): H 8.797 8.797 7.231 1.566 RESID 90 (Q): N 116.728 116.728 118.056 -1.328 RESID 90 (Q): HA 4.385 4.385 4.226 0.159 RESID 90 (Q): CA 55.289 55.289 54.635 0.654 RESID 90 (Q): CB 30.952 30.952 28.720 2.232 RESID 90 (Q): H 7.986 7.986 7.213 0.773 RESID 91 (R): N 115.165 115.165 117.676 -2.511 RESID 91 (R): HA 4.013 4.013 3.912 0.101 RESID 91 (R): CA 57.183 57.183 57.170 0.013 RESID 91 (R): CB 26.049 26.049 27.897 -1.848 RESID 91 (R): H 7.883 7.883 7.623 0.260 RESID 92 (I): N 120.087 120.087 120.368 -0.281 RESID 92 (I): HA 3.985 3.985 4.208 -0.223 RESID 92 (I): CA 60.656 60.656 60.448 0.208 RESID 92 (I): CB 38.930 38.930 39.526 -0.596 RESID 92 (I): H 8.335 8.335 8.076 0.259 RESID 93 (D): N 129.228 129.228 129.010 0.218 RESID 93 (D): HA 4.485 4.485 4.828 -0.343 RESID 93 (D): CA 55.043 55.043 52.031 3.012 RESID 93 (D): CB 40.396 40.396 40.236 0.160 RESID 93 (D): H 8.620 8.620 8.596 0.024 RESID 94 (V): N 115.790 115.790 119.952 -4.162 RESID 94 (V): HA 4.633 4.633 4.224 0.408 RESID 94 (V): CA 59.120 59.120 60.511 -1.391 RESID 94 (V): CB 35.512 35.512 32.542 2.970 RESID 94 (V): H 7.751 7.751 7.732 0.019 RESID 95 (K): N 118.915 118.915 117.250 1.665 RESID 95 (K): HA 4.393 4.393 4.426 -0.033 RESID 95 (K): CA 56.671 56.671 57.341 -0.670 RESID 95 (K): CB 34.008 34.008 33.647 0.361 RESID 95 (K): H 9.239 9.239 8.384 0.855 RESID 96 (D): N 112.040 112.040 114.880 -2.840 RESID 96 (D): HA 5.562 5.562 5.398 0.164 RESID 96 (D): CA 52.829 52.829 52.483 0.345 RESID 96 (D): CB 44.604 44.604 43.894 0.710 RESID 96 (D): H 7.412 7.412 7.680 -0.268 RESID 97 (T): N 109.540 109.540 115.238 -5.698 RESID 97 (T): HA 3.661 3.661 4.078 -0.417 RESID 97 (T): CA 65.947 65.947 65.885 0.062 RESID 97 (T): CB 70.285 70.285 68.745 1.540 RESID 97 (T): H 7.250 7.250 8.406 -1.156 RESID 98 (K): N 121.102 121.102 122.049 -0.947 RESID 98 (K): HA 3.945 3.945 3.963 -0.018 RESID 98 (K): CA 59.628 59.628 60.004 -0.376 RESID 98 (K): CB 31.927 31.927 32.038 -0.111 RESID 98 (K): H 7.868 7.868 8.243 -0.375 RESID 99 (E): N 119.228 119.228 118.820 0.408 RESID 99 (E): HA 4.077 4.077 4.006 0.071 RESID 99 (E): CA 59.795 59.795 59.310 0.484 RESID 99 (E): CB 30.246 30.246 29.608 0.638 RESID 99 (E): H 8.384 8.384 8.534 -0.150 RESID 100 (A): N 118.915 118.915 123.044 -4.129 RESID 100 (A): HA 4.386 4.386 4.020 0.366 RESID 100 (A): CA 55.396 55.396 55.141 0.255 RESID 100 (A): CB 19.759 19.759 18.290 1.469 RESID 100 (A): H 7.382 7.382 7.605 -0.223 RESID 101 (L): N 117.978 117.978 118.417 -0.439 RESID 101 (L): HA 4.020 4.020 3.985 0.035 RESID 101 (L): CA 57.975 57.975 57.961 0.014 RESID 101 (L): CB 41.493 41.493 40.849 0.644 RESID 101 (L): H 8.119 8.119 7.934 0.185 RESID 102 (D): N 120.478 120.478 117.470 3.008 RESID 102 (D): HA 4.367 4.367 4.473 -0.106 RESID 102 (D): CA 57.352 57.352 57.367 -0.015 RESID 102 (D): CB 39.722 39.722 40.360 -0.638 RESID 102 (D): H 8.679 8.679 7.942 0.737 RESID 103 (K): N 120.165 120.165 120.365 -0.200 RESID 103 (K): HA 4.164 4.164 4.121 0.043 RESID 103 (K): CA 58.364 58.364 59.149 -0.785 RESID 103 (K): CB 31.532 31.532 32.623 -1.091 RESID 103 (K): H 8.207 8.207 7.500 0.707 RESID 104 (I): N 119.852 119.852 120.103 -0.251 RESID 104 (I): HA 3.810 3.810 3.748 0.062 RESID 104 (I): CA 64.608 64.608 65.647 -1.039 RESID 104 (I): CB 37.434 37.434 37.973 -0.539 RESID 104 (I): H 8.163 8.163 8.279 -0.116 RESID 105 (E): N 121.415 121.415 119.969 1.446 RESID 105 (E): HA 4.035 4.035 3.888 0.147 RESID 105 (E): CA 59.634 59.634 59.908 -0.274 RESID 105 (E): CB 32.756 32.756 29.435 3.321 RESID 105 (E): H 8.001 8.001 8.117 -0.116 RESID 106 (E): N 119.228 119.228 118.515 0.713 RESID 106 (E): HA 4.090 4.090 4.107 -0.017 RESID 106 (E): CA 59.267 59.267 59.254 0.013 RESID 106 (E): CB 29.597 29.597 29.500 0.097 RESID 106 (E): H 8.031 8.031 7.546 0.485 RESID 107 (E): N 118.915 118.915 119.797 -0.882 RESID 107 (E): HA 4.073 4.073 4.105 -0.032 RESID 107 (E): CA 59.341 59.341 59.222 0.119 RESID 107 (E): CB 29.870 29.870 29.634 0.237 RESID 107 (E): H 8.016 8.016 7.563 0.453 RESID 108 (Q): N 118.290 118.290 117.885 0.405 RESID 108 (Q): HA 4.147 4.147 4.112 0.035 RESID 108 (Q): CA 58.407 58.407 58.385 0.022 RESID 108 (Q): CB 28.845 28.845 28.549 0.296 RESID 108 (Q): H 8.252 8.252 8.131 0.121 RESID 109 (N): N 118.290 118.290 118.486 -0.196 RESID 109 (N): HA 4.617 4.617 4.420 0.197 RESID 109 (N): CA 54.882 54.882 56.323 -1.441 RESID 109 (N): CB 38.525 38.525 38.262 0.263 RESID 109 (N): H 8.252 8.252 7.893 0.359 RESID 110 (K): N 120.478 120.478 117.885 2.593 RESID 110 (K): HA 4.230 4.230 4.097 0.133 RESID 110 (K): CA 58.311 58.311 58.921 -0.610 RESID 110 (K): CB 32.691 32.691 32.111 0.580 RESID 110 (K): H 8.031 8.031 7.685 0.346 RESID 111 (S): N 114.540 114.540 114.892 -0.352 RESID 111 (S): HA 4.368 4.368 4.352 0.016 RESID 111 (S): CA 59.764 59.764 61.127 -1.363 RESID 111 (S): CB 63.442 63.442 63.406 0.036 RESID 111 (S): H 8.031 8.031 7.652 0.379 RESID 112 (K): N 122.040 122.040 122.951 -0.911 RESID 112 (K): HA 4.245 4.245 4.014 0.231 RESID 112 (K): CA 57.329 57.329 59.528 -2.199 RESID 112 (K): CB 32.775 32.775 32.187 0.588 RESID 112 (K): H 7.957 7.957 8.426 -0.469 RESID 113 (K): N 120.790 120.790 118.338 2.452 RESID 113 (K): HA 4.150 4.150 4.073 0.077 RESID 113 (K): CA 59.134 59.134 58.638 0.496 RESID 113 (K): CB 32.766 32.766 32.478 0.288 RESID 113 (K): H 8.016 8.016 7.696 0.320 RESID 114 (K): N 121.728 121.728 116.907 4.821 RESID 114 (K): HA 4.263 4.263 4.426 -0.163 RESID 114 (K): CA 57.185 57.185 55.238 1.947 RESID 114 (K): CB 32.857 32.857 31.792 1.065 RESID 114 (K): H 8.119 8.119 7.634 0.485 RESID 115 (A): N 124.228 124.228 122.064 2.164 RESID 115 (A): HA 4.268 4.268 4.497 -0.229 RESID 115 (A): CA 53.035 53.035 53.470 -0.435 RESID 115 (A): CB 19.038 19.038 19.775 -0.737 RESID 115 (A): H 8.178 8.178 8.113 0.065 RESID 116 (Q): N 119.228 119.228 118.955 0.273 RESID 116 (Q): HA 4.248 4.248 3.952 0.296 RESID 116 (Q): CA 56.549 56.549 58.921 -2.372 RESID 116 (Q): H 8.237 8.237 8.293 -0.056 RESID 117 (Q): N 120.478 120.478 118.642 1.836 RESID 117 (Q): HA 4.269 4.269 4.007 0.262 RESID 117 (Q): CA 56.324 56.324 58.836 -2.512 RESID 117 (Q): CB 29.606 29.606 28.527 1.079 RESID 117 (Q): H 8.266 8.266 8.365 -0.099 RESID 118 (A): N 124.852 124.852 120.912 3.940 RESID 118 (A): HA 4.276 4.276 4.170 0.106 RESID 118 (A): CA 52.837 52.837 53.895 -1.058 RESID 118 (A): CB 19.062 19.062 18.530 0.532 RESID 118 (A): H 8.266 8.266 7.566 0.700 RESID 119 (A): N 122.978 122.978 119.646 3.332 RESID 119 (A): HA 4.294 4.294 4.276 0.018 RESID 119 (A): CA 52.637 52.637 52.097 0.540 RESID 119 (A): CB 19.201 19.201 17.048 2.153 RESID 119 (A): H 8.163 8.163 7.433 0.730 RESID 120 (A): N 122.665 122.665 124.439 -1.774 RESID 120 (A): HA 4.277 4.277 4.289 -0.012 RESID 120 (A): CA 52.736 52.736 52.576 0.160 RESID 120 (A): CB 19.167 19.167 19.694 -0.527 RESID 120 (A): H 8.163 8.163 7.890 0.273 RESID 121 (D): N 119.228 119.228 122.391 -3.163 RESID 121 (D): HA 4.682 4.682 4.722 -0.040 RESID 121 (D): CA 54.264 54.264 55.197 -0.933 RESID 121 (D): CB 41.128 41.128 38.966 2.162 RESID 121 (D): H 8.252 8.252 8.372 -0.120 RESID 122 (T): N 113.602 113.602 113.740 -0.138 RESID 122 (T): HA 4.358 4.358 4.414 -0.056 RESID 122 (T): CA 61.971 61.971 61.118 0.853 RESID 122 (T): CB 69.586 69.586 70.579 -0.993 RESID 122 (T): H 8.075 8.075 7.748 0.327 RESID 123 (G): N 110.478 110.478 111.227 -0.749 RESID 123 (G): CA 45.603 45.603 45.028 0.575 RESID 123 (G): H 8.414 8.414 8.495 -0.081 RESID 124 (N): N 118.602 118.602 121.323 -2.721 RESID 124 (N): HA 4.608 4.608 4.726 -0.118 RESID 124 (N): CA 54.733 54.733 51.934 2.799 RESID 124 (N): CB 38.538 38.538 40.414 -1.876 RESID 124 (N): H 8.266 8.266 8.409 -0.143 RESID 125 (N): N 119.228 119.228 118.791 0.437 RESID 125 (N): HA 4.724 4.724 4.824 -0.100 RESID 125 (N): CA 53.453 53.453 53.022 0.431 RESID 125 (N): CB 38.813 38.813 37.495 1.318 RESID 125 (N): H 8.443 8.443 8.554 -0.111 RESID 126 (S): N 115.790 115.790 117.190 -1.400 RESID 126 (S): HA 4.388 4.388 4.625 -0.237 RESID 126 (S): CA 58.851 58.851 58.580 0.271 RESID 126 (S): CB 63.926 63.926 63.825 0.101 RESID 126 (S): H 8.266 8.266 8.145 0.121 RESID 127 (Q): N 121.728 121.728 123.507 -1.779 RESID 127 (Q): HA 4.323 4.323 4.549 -0.226 RESID 127 (Q): CA 56.223 56.223 55.587 0.636 RESID 127 (Q): CB 29.168 29.168 28.228 0.940 RESID 127 (Q): H 8.355 8.355 8.489 -0.134 RESID 128 (V): N 119.852 119.852 116.175 3.677 RESID 128 (V): HA 4.109 4.109 4.411 -0.302 RESID 128 (V): CA 62.665 62.665 61.903 0.762 RESID 128 (V): CB 32.769 32.769 31.830 0.939 RESID 128 (V): H 7.986 7.986 8.001 -0.015 RESID 129 (S): N 117.978 117.978 116.272 1.706 RESID 129 (S): HA 4.136 4.136 4.643 -0.507 RESID 129 (S): CA 58.404 58.404 58.206 0.198 RESID 129 (S): CB 63.755 63.755 63.865 -0.110 RESID 129 (S): H 8.252 8.252 8.173 0.079 RESID 130 (Q): N 121.728 121.728 119.612 2.116 RESID 130 (Q): HA 4.355 4.355 4.626 -0.271 RESID 130 (Q): CA 56.150 56.150 55.263 0.887 RESID 130 (Q): CB 29.373 29.373 30.771 -1.398 RESID 130 (Q): H 8.355 8.355 8.620 -0.265 RESID 131 (N): N 118.290 118.290 119.239 -0.949 RESID 131 (N): HA 4.632 4.632 5.048 -0.416 RESID 131 (N): CA 53.568 53.568 53.032 0.536 RESID 131 (N): H 8.252 8.252 8.831 -0.579 N HA C CA CB H RESID 4 (R): 0.931 -0.047 ----- -0.490 -0.171 0.422 RESID 5 (A): 0.376 -0.273 ----- 0.785 0.750 0.361 RESID 6 (S): -4.658 -0.096 ----- -0.221 -0.237 -0.384 RESID 7 (V): -1.001 -0.510 ----- 2.473 0.022 -0.049 RESID 8 (L): -5.579 0.182 ----- -1.218 1.902 -0.246 RESID 9 (S): -1.512 0.126 ----- -0.532 -0.021 0.249 RESID 10 (G): 0.684 ----- ----- 0.714 ----- 0.246 RESID 11 (G): 1.192 ----- ----- 0.190 ----- 0.989 RESID 12 (E): -1.869 -0.107 ----- 0.501 1.807 0.170 RESID 13 (L): -0.273 0.035 ----- -0.154 -0.815 -0.073 RESID 14 (D): -3.456 0.033 ----- -0.663 0.588 -0.288 RESID 15 (K): -4.856 -0.079 ----- -1.053 -0.016 -0.404 RESID 16 (W): 0.653 -0.129 ----- -0.369 1.544 0.258 RESID 17 (E): 11.252 0.345 ----- -1.924 0.219 -0.572 RESID 18 (K): -3.141 0.300 ----- -2.420 0.812 0.185 RESID 19 (I): 4.710 -0.461 ----- -0.572 0.453 -0.432 RESID 20 (R): 1.802 -0.015 ----- 1.568 -0.561 -0.332 RESID 21 (L): 0.251 -0.480 ----- 1.392 -0.468 -0.094 RESID 22 (R): 3.579 0.219 ----- -0.847 -0.610 1.329 RESID 23 (P): ----- -0.011 ----- -1.377 -0.635 ----- RESID 24 (G): 5.301 ----- ----- 1.377 ----- 1.067 RESID 25 (G): 0.329 ----- ----- 0.133 ----- 0.499 RESID 26 (K): -1.659 -0.316 ----- 0.773 1.588 0.365 RESID 27 (K): -1.382 -0.240 ----- 1.790 -1.005 0.073 RESID 28 (Q): 3.098 0.478 ----- -0.471 3.985 0.033 RESID 29 (Y): 0.204 -0.753 ----- 2.201 -2.279 -0.677 RESID 30 (K): -2.455 0.319 ----- -0.510 2.288 1.333 RESID 31 (L): 4.329 0.031 ----- 0.891 -0.338 0.835 RESID 32 (K): -3.324 0.196 ----- -0.323 -0.381 -0.258 RESID 33 (H): 2.560 -0.112 ----- 3.383 2.222 0.118 RESID 34 (I): -1.376 -0.085 ----- -1.017 -0.760 0.319 RESID 35 (V): 2.656 -0.100 ----- -0.001 0.458 -0.809 RESID 36 (W): -1.764 0.019 ----- 0.187 -1.091 0.766 RESID 37 (A): -0.164 -0.200 ----- -0.120 -0.746 0.065 RESID 38 (S): -3.105 -0.154 ----- 0.384 0.098 0.506 RESID 39 (R): -1.854 0.219 ----- -0.741 -0.158 0.124 RESID 40 (E): 1.830 -0.006 ----- -0.353 0.799 0.924 RESID 41 (L): -3.434 -0.044 ----- -0.050 -1.738 -0.421 RESID 42 (E): 0.029 0.001 ----- 0.334 0.385 -0.279 RESID 43 (R): 0.227 0.019 ----- 0.598 -0.331 0.373 RESID 44 (F): -0.655 -0.028 ----- 0.624 1.050 -0.041 RESID 45 (A): -0.266 0.084 ----- 0.174 -0.539 0.277 RESID 46 (V): 1.085 -0.080 ----- -0.148 -0.605 0.019 RESID 47 (N): -0.161 -0.157 ----- -1.146 0.165 -0.396 RESID 48 (P): ----- -0.179 ----- -0.047 -0.240 ----- RESID 49 (G): 1.164 ----- ----- 1.217 ----- 0.198 RESID 50 (L): 2.235 -0.337 ----- 2.172 -0.991 0.416 RESID 51 (L): -7.704 0.080 ----- -0.729 0.663 -0.093 RESID 52 (E): 0.422 -0.128 ----- 1.529 1.848 -1.111 RESID 53 (T): 11.990 -0.132 ----- -1.368 1.481 -0.235 RESID 54 (S): -1.610 -0.182 ----- 1.262 -0.288 0.325 RESID 55 (E): 0.558 -0.318 ----- 1.182 -0.396 0.335 RESID 56 (G): 2.485 ----- ----- 0.478 ----- 0.281 RESID 57 (C): -1.160 -0.094 ----- 1.176 20.171 0.213 RESID 58 (R): -0.888 -0.071 ----- 0.097 -0.379 0.807 RESID 59 (Q): 2.349 -0.005 ----- 0.627 -0.347 0.341 RESID 60 (I): 0.234 -0.111 ----- 0.536 -0.139 0.754 RESID 61 (L): -0.713 -0.202 ----- 1.025 -0.507 -0.283 RESID 62 (G): -3.020 ----- ----- 0.336 ----- -0.358 RESID 63 (Q): 0.070 -0.094 ----- -0.182 -0.026 0.200 RESID 64 (L): -2.841 0.277 ----- -0.557 2.499 0.434 RESID 65 (Q): -0.821 -0.075 ----- 0.637 -1.016 -0.042 RESID 66 (P): ----- 0.057 ----- 0.982 -0.099 ----- RESID 67 (S): -2.179 0.154 ----- -0.393 0.936 0.449 RESID 68 (L): -1.136 0.010 ----- -0.123 0.496 -0.294 RESID 69 (Q): -2.273 -0.018 ----- 0.043 -0.440 -0.240 RESID 70 (T): -3.914 -0.080 ----- 0.814 0.535 -0.187 RESID 71 (G): 0.151 ----- ----- 1.716 ----- 0.324 RESID 72 (S): -0.316 -0.225 ----- 0.083 -1.414 -0.064 RESID 73 (E): 3.067 0.045 ----- -0.922 -0.273 0.117 RESID 74 (E): 0.643 -0.017 ----- 0.876 -0.274 0.849 RESID 75 (L): 1.182 -0.004 ----- 0.509 -0.874 -0.033 RESID 76 (R): -0.835 -0.055 ----- -0.562 -1.150 -0.319 RESID 77 (S): -1.978 0.136 ----- 0.457 -0.311 0.149 RESID 78 (L): 2.838 0.116 ----- 0.966 0.637 0.713 RESID 79 (Y): 0.604 -0.354 ----- 0.861 1.107 0.524 RESID 80 (N): -0.803 -0.211 ----- -0.925 -0.464 0.844 RESID 81 (T): -2.843 -0.257 ----- 0.104 0.089 -0.063 RESID 82 (I): -0.008 -0.079 ----- -1.051 -0.908 -0.605 RESID 83 (A): 1.892 -0.008 ----- 0.534 -0.071 1.373 RESID 84 (V): -1.521 -0.273 ----- 0.451 -0.446 0.195 RESID 85 (L): 1.666 -0.139 ----- -0.222 0.201 0.025 RESID 86 (Y): -1.281 -0.103 ----- 1.295 0.191 0.668 RESID 87 (C): -0.612 0.033 ----- 0.834 19.584 -1.010 RESID 88 (V): 0.780 0.052 ----- 0.100 -0.104 1.131 RESID 89 (H): 4.328 0.382 ----- 0.790 -0.163 1.566 RESID 90 (Q): -1.328 0.159 ----- 0.654 2.232 0.773 RESID 91 (R): -2.511 0.101 ----- 0.013 -1.848 0.260 RESID 92 (I): -0.281 -0.223 ----- 0.208 -0.596 0.259 RESID 93 (D): 0.218 -0.343 ----- 3.012 0.160 0.024 RESID 94 (V): -4.162 0.408 ----- -1.391 2.970 0.019 RESID 95 (K): 1.665 -0.033 ----- -0.670 0.361 0.855 RESID 96 (D): -2.840 0.164 ----- 0.345 0.710 -0.268 RESID 97 (T): -5.698 -0.417 ----- 0.062 1.540 -1.156 RESID 98 (K): -0.947 -0.018 ----- -0.376 -0.111 -0.375 RESID 99 (E): 0.408 0.071 ----- 0.484 0.638 -0.150 RESID 100 (A): -4.129 0.366 ----- 0.255 1.469 -0.223 RESID 101 (L): -0.439 0.035 ----- 0.014 0.644 0.185 RESID 102 (D): 3.008 -0.106 ----- -0.015 -0.638 0.737 RESID 103 (K): -0.200 0.043 ----- -0.785 -1.091 0.707 RESID 104 (I): -0.251 0.062 ----- -1.039 -0.539 -0.116 RESID 105 (E): 1.446 0.147 ----- -0.274 3.321 -0.116 RESID 106 (E): 0.713 -0.017 ----- 0.013 0.097 0.485 RESID 107 (E): -0.882 -0.032 ----- 0.119 0.237 0.453 RESID 108 (Q): 0.405 0.035 ----- 0.022 0.296 0.121 RESID 109 (N): -0.196 0.197 ----- -1.441 0.263 0.359 RESID 110 (K): 2.593 0.133 ----- -0.610 0.580 0.346 RESID 111 (S): -0.352 0.016 ----- -1.363 0.036 0.379 RESID 112 (K): -0.911 0.231 ----- -2.199 0.588 -0.469 RESID 113 (K): 2.452 0.077 ----- 0.496 0.288 0.320 RESID 114 (K): 4.821 -0.163 ----- 1.947 1.065 0.485 RESID 115 (A): 2.164 -0.229 ----- -0.435 -0.737 0.065 RESID 116 (Q): 0.273 0.296 ----- -2.372 ----- -0.056 RESID 117 (Q): 1.836 0.262 ----- -2.512 1.079 -0.099 RESID 118 (A): 3.940 0.106 ----- -1.058 0.532 0.700 RESID 119 (A): 3.332 0.018 ----- 0.540 2.153 0.730 RESID 120 (A): -1.774 -0.012 ----- 0.160 -0.527 0.273 RESID 121 (D): -3.163 -0.040 ----- -0.933 2.162 -0.120 RESID 122 (T): -0.138 -0.056 ----- 0.853 -0.993 0.327 RESID 123 (G): -0.749 ----- ----- 0.575 ----- -0.081 RESID 124 (N): -2.721 -0.118 ----- 2.799 -1.876 -0.143 RESID 125 (N): 0.437 -0.100 ----- 0.431 1.318 -0.111 RESID 126 (S): -1.400 -0.237 ----- 0.271 0.101 0.121 RESID 127 (Q): -1.779 -0.226 ----- 0.636 0.940 -0.134 RESID 128 (V): 3.677 -0.302 ----- 0.762 0.939 -0.015 RESID 129 (S): 1.706 -0.507 ----- 0.198 -0.110 0.079 RESID 130 (Q): 2.116 -0.271 ----- 0.887 -1.398 -0.265 RESID 131 (N): -0.949 -0.416 ----- 0.536 ----- -0.579 DATA CS_STAT_INFO N RMS: 2.753 ppm Count: 126 Average Difference: 0.005 +/- 2.764 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 138 Average Difference: 0.026 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.047 ppm Count: 129 Average Difference: -0.147 +/- 1.041 ppm DATA CS_STAT_INFO CB RMS: 2.811 ppm Count: 118 Average Difference: -0.525 +/- 2.773 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 126 Average Difference: -0.149 +/- 0.494 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.842 123.842 124.408 -0.566 RESID 3 (A): HA 4.328 4.328 4.644 -0.316 RESID 3 (A): CA 52.537 52.537 52.145 0.392 RESID 3 (A): CB 17.251 17.251 19.462 -2.211 RESID 3 (A): H 8.183 8.183 7.881 0.302 RESID 4 (R): N 120.165 120.165 121.856 -1.691 RESID 4 (R): HA 4.256 4.256 4.424 -0.168 RESID 4 (R): CA 55.965 55.965 55.456 0.509 RESID 4 (R): CB 30.961 30.961 31.361 -0.400 RESID 4 (R): H 8.429 8.429 8.245 0.184 RESID 5 (A): N 125.165 125.165 126.213 -1.048 RESID 5 (A): HA 4.282 4.282 4.404 -0.122 RESID 5 (A): CA 52.371 52.371 52.061 0.310 RESID 5 (A): CB 19.672 19.672 18.768 0.904 RESID 5 (A): H 8.370 8.370 8.485 -0.115 RESID 6 (S): N 114.540 114.540 120.631 -6.091 RESID 6 (S): HA 4.479 4.479 4.503 -0.024 RESID 6 (S): CA 57.804 57.804 58.727 -0.923 RESID 6 (S): CB 64.034 64.034 64.412 -0.378 RESID 6 (S): H 8.134 8.134 8.867 -0.733 RESID 7 (V): N 121.415 121.415 120.607 0.808 RESID 7 (V): HA 3.617 3.617 4.239 -0.622 RESID 7 (V): CA 65.711 65.711 61.971 3.740 RESID 7 (V): CB 31.936 31.936 32.525 -0.589 RESID 7 (V): H 8.119 8.119 8.089 0.030 RESID 8 (L): N 115.478 115.478 120.404 -4.926 RESID 8 (L): HA 4.914 4.914 4.712 0.202 RESID 8 (L): CA 52.475 52.475 53.439 -0.964 RESID 8 (L): CB 44.314 44.314 42.548 1.766 RESID 8 (L): H 7.382 7.382 7.586 -0.204 RESID 9 (S): N 118.290 118.290 118.685 -0.395 RESID 9 (S): HA 4.606 4.606 4.499 0.107 RESID 9 (S): CA 57.197 57.197 57.621 -0.424 RESID 9 (S): CB 65.426 65.426 65.049 0.378 RESID 9 (S): H 9.166 9.166 8.744 0.422 RESID 10 (G): N 109.228 109.228 108.687 0.541 RESID 10 (G): CA 47.674 47.674 46.946 0.728 RESID 10 (G): H 8.959 8.959 8.690 0.269 RESID 11 (G): N 111.102 111.102 109.914 1.188 RESID 11 (G): CA 46.661 46.661 46.300 0.361 RESID 11 (G): H 8.782 8.782 7.834 0.948 RESID 12 (E): N 120.165 120.165 122.946 -2.781 RESID 12 (E): HA 3.950 3.950 4.068 -0.118 RESID 12 (E): CA 59.096 59.096 58.477 0.619 RESID 12 (E): CB 31.290 31.290 29.484 1.806 RESID 12 (E): H 7.751 7.751 7.622 0.129 RESID 13 (L): N 121.415 121.415 121.555 -0.140 RESID 13 (L): HA 4.108 4.108 4.033 0.075 RESID 13 (L): CA 58.062 58.062 58.328 -0.266 RESID 13 (L): CB 40.936 40.936 41.788 -0.852 RESID 13 (L): H 8.340 8.340 8.445 -0.105 RESID 14 (D): N 116.415 116.415 119.127 -2.712 RESID 14 (D): HA 4.393 4.393 4.286 0.107 RESID 14 (D): CA 57.136 57.136 57.963 -0.827 RESID 14 (D): CB 41.086 41.086 40.811 0.275 RESID 14 (D): H 7.574 7.574 7.811 -0.237 RESID 15 (K): N 115.478 115.478 120.015 -4.537 RESID 15 (K): HA 4.046 4.046 4.073 -0.027 RESID 15 (K): CA 58.402 58.402 59.245 -0.843 RESID 15 (K): CB 32.359 32.359 32.423 -0.064 RESID 15 (K): H 7.117 7.117 7.458 -0.341 RESID 16 (W): N 121.693 121.693 121.312 0.381 RESID 16 (W): HA 4.025 4.025 4.150 -0.125 RESID 16 (W): CA 60.286 60.286 60.572 -0.286 RESID 16 (W): CB 31.113 31.113 29.621 1.492 RESID 16 (W): H 8.646 8.646 8.522 0.124 RESID 17 (E): N 127.710 127.710 116.647 11.063 RESID 17 (E): HA 4.691 4.691 4.321 0.370 RESID 17 (E): CA 56.769 56.769 58.741 -1.972 RESID 17 (E): CB 29.745 29.745 29.480 0.265 RESID 17 (E): H 7.571 7.571 8.158 -0.587 RESID 18 (K): N 115.790 115.790 119.046 -3.256 RESID 18 (K): HA 4.497 4.497 4.192 0.305 RESID 18 (K): CA 55.569 55.569 57.888 -2.319 RESID 18 (K): CB 33.939 33.939 32.966 0.973 RESID 18 (K): H 7.456 7.456 7.219 0.237 RESID 19 (I): N 124.228 124.228 119.918 4.310 RESID 19 (I): HA 3.557 3.557 4.022 -0.465 RESID 19 (I): CA 63.120 63.120 63.735 -0.615 RESID 19 (I): CB 38.182 38.182 37.736 0.446 RESID 19 (I): H 7.633 7.633 8.021 -0.388 RESID 20 (R): N 125.790 125.790 123.605 2.185 RESID 20 (R): HA 4.428 4.428 4.485 -0.057 RESID 20 (R): CA 56.495 56.495 54.804 1.691 RESID 20 (R): CB 31.537 31.537 31.724 -0.187 RESID 20 (R): H 8.031 8.031 8.575 -0.544 RESID 21 (L): N 120.165 120.165 120.671 -0.506 RESID 21 (L): HA 3.431 3.431 3.865 -0.434 RESID 21 (L): CA 58.235 58.235 57.465 0.770 RESID 21 (L): CB 41.554 41.554 42.041 -0.487 RESID 21 (L): H 7.810 7.810 7.895 -0.085 RESID 22 (R): N 119.540 119.540 115.377 4.163 RESID 22 (R): HA 4.845 4.845 4.650 0.195 RESID 22 (R): CA 52.844 52.844 53.570 -0.726 RESID 22 (R): CB 31.617 31.617 31.776 -0.158 RESID 22 (R): H 8.974 8.974 7.692 1.282 RESID 23 (P): HA 4.360 4.360 4.530 -0.170 RESID 23 (P): CA 63.436 63.436 64.492 -1.056 RESID 23 (P): CB 31.565 31.565 32.239 -0.674 RESID 24 (G): N 112.665 112.665 107.212 5.453 RESID 24 (G): CA 45.805 45.805 44.442 1.363 RESID 24 (G): H 9.138 9.138 8.265 0.873 RESID 25 (G): N 107.978 107.978 108.454 -0.476 RESID 25 (G): CA 44.572 44.572 44.705 -0.133 RESID 25 (G): H 8.134 8.134 7.465 0.669 RESID 26 (K): N 117.665 117.665 118.986 -1.321 RESID 26 (K): HA 4.264 4.264 4.475 -0.211 RESID 26 (K): CA 56.853 56.853 56.472 0.381 RESID 26 (K): CB 34.056 34.056 32.639 1.417 RESID 26 (K): H 8.665 8.665 8.199 0.466 RESID 27 (K): N 117.925 117.925 119.557 -1.632 RESID 27 (K): HA 4.311 4.311 4.555 -0.244 RESID 27 (K): CA 57.211 57.211 55.755 1.456 RESID 27 (K): CB 33.878 33.878 35.219 -1.341 RESID 27 (K): H 7.817 7.817 7.627 0.190 RESID 28 (Q): N 122.978 122.978 119.895 3.083 RESID 28 (Q): HA 4.816 4.816 4.326 0.490 RESID 28 (Q): CA 54.473 54.473 55.130 -0.657 RESID 28 (Q): CB 34.054 34.054 29.847 4.207 RESID 28 (Q): H 8.458 8.458 8.421 0.037 RESID 29 (Y): N 119.540 119.540 119.289 0.251 RESID 29 (Y): HA 3.732 3.732 4.476 -0.744 RESID 29 (Y): CA 61.010 61.010 58.875 2.135 RESID 29 (Y): CB 37.216 37.216 39.489 -2.273 RESID 29 (Y): H 7.824 7.824 8.520 -0.696 RESID 30 (K): N 117.978 117.978 120.756 -2.778 RESID 30 (K): HA 5.216 5.216 4.887 0.329 RESID 30 (K): CA 54.065 54.065 55.386 -1.321 RESID 30 (K): CB 38.588 38.588 36.040 2.548 RESID 30 (K): H 10.610 10.610 9.140 1.470 RESID 31 (L): N 128.602 128.602 124.898 3.704 RESID 31 (L): HA 4.181 4.181 4.147 0.034 RESID 31 (L): CA 59.234 59.234 58.042 1.192 RESID 31 (L): CB 41.002 41.002 41.874 -0.872 RESID 31 (L): H 9.991 9.991 8.804 1.187 RESID 32 (K): N 115.165 115.165 118.318 -3.153 RESID 32 (K): HA 4.145 4.145 3.957 0.188 RESID 32 (K): CA 59.097 59.097 59.662 -0.565 RESID 32 (K): CB 31.559 31.559 31.740 -0.181 RESID 32 (K): H 8.399 8.399 8.644 -0.245 RESID 33 (H): N 119.540 119.540 117.137 2.403 RESID 33 (H): HA 4.604 4.604 4.682 -0.078 RESID 33 (H): CA 62.891 62.891 59.613 3.278 RESID 33 (H): CB 32.784 32.784 30.535 2.249 RESID 33 (H): H 8.193 8.193 7.988 0.205 RESID 34 (I): N 119.540 119.540 120.598 -1.058 RESID 34 (I): HA 3.794 3.794 3.903 -0.109 RESID 34 (I): CA 63.848 63.848 64.733 -0.885 RESID 34 (I): CB 36.979 36.979 37.673 -0.694 RESID 34 (I): H 7.898 7.898 7.537 0.361 RESID 35 (V): N 122.040 122.040 119.743 2.297 RESID 35 (V): HA 3.612 3.612 3.774 -0.162 RESID 35 (V): CA 66.746 66.746 67.043 -0.297 RESID 35 (V): CB 32.142 32.142 31.615 0.527 RESID 35 (V): H 7.706 7.706 8.587 -0.881 RESID 36 (W): N 119.986 119.986 122.520 -2.534 RESID 36 (W): HA 4.233 4.233 4.192 0.041 RESID 36 (W): CA 62.110 62.110 62.082 0.028 RESID 36 (W): CB 28.412 28.412 29.318 -0.906 RESID 36 (W): H 8.452 8.452 7.772 0.680 RESID 37 (A): N 120.478 120.478 119.622 0.856 RESID 37 (A): HA 3.392 3.392 3.584 -0.192 RESID 37 (A): CA 55.137 55.137 55.044 0.093 RESID 37 (A): CB 17.430 17.430 18.209 -0.779 RESID 37 (A): H 8.311 8.311 8.026 0.285 RESID 38 (S): N 111.415 111.415 114.856 -3.441 RESID 38 (S): HA 3.906 3.906 4.045 -0.139 RESID 38 (S): CA 62.801 62.801 61.709 1.092 RESID 38 (S): CB 62.829 62.829 62.959 -0.130 RESID 38 (S): H 8.259 8.259 7.758 0.501 RESID 39 (R): N 119.852 119.852 119.891 -0.039 RESID 39 (R): HA 4.146 4.146 4.004 0.142 RESID 39 (R): CA 58.410 58.410 58.685 -0.275 RESID 39 (R): CB 30.008 30.008 30.204 -0.196 RESID 39 (R): H 7.559 7.559 7.573 -0.014 RESID 40 (E): N 121.102 121.102 118.563 2.539 RESID 40 (E): HA 3.787 3.787 3.889 -0.102 RESID 40 (E): CA 58.281 58.281 58.323 -0.042 RESID 40 (E): CB 29.674 29.674 29.299 0.375 RESID 40 (E): H 8.222 8.222 7.469 0.753 RESID 41 (L): N 117.040 117.040 121.078 -4.038 RESID 41 (L): HA 3.960 3.960 4.123 -0.163 RESID 41 (L): CA 58.297 58.297 58.323 -0.026 RESID 41 (L): CB 40.180 40.180 41.930 -1.750 RESID 41 (L): H 8.016 8.016 8.341 -0.325 RESID 42 (E): N 117.352 117.352 118.519 -1.167 RESID 42 (E): HA 4.127 4.127 4.117 0.010 RESID 42 (E): CA 59.571 59.571 59.484 0.087 RESID 42 (E): CB 29.665 29.665 29.426 0.239 RESID 42 (E): H 7.559 7.559 7.640 -0.081 RESID 43 (R): N 119.540 119.540 118.829 0.711 RESID 43 (R): HA 4.027 4.027 4.017 0.010 RESID 43 (R): CA 58.601 58.601 57.783 0.818 RESID 43 (R): CB 29.665 29.665 29.828 -0.163 RESID 43 (R): H 7.647 7.647 7.263 0.384 RESID 44 (F): N 117.665 117.665 118.458 -0.793 RESID 44 (F): HA 4.616 4.616 4.689 -0.073 RESID 44 (F): CA 57.425 57.425 56.612 0.813 RESID 44 (F): CB 39.154 39.154 38.331 0.823 RESID 44 (F): H 7.529 7.529 7.583 -0.054 RESID 45 (A): N 118.915 118.915 119.133 -0.218 RESID 45 (A): HA 4.015 4.015 3.928 0.087 RESID 45 (A): CA 53.414 53.414 53.245 0.169 RESID 45 (A): CB 16.281 16.281 16.839 -0.558 RESID 45 (A): H 7.928 7.928 7.655 0.273 RESID 46 (V): N 119.540 119.540 119.044 0.496 RESID 46 (V): HA 4.095 4.095 4.195 -0.100 RESID 46 (V): CA 60.789 60.789 60.697 0.092 RESID 46 (V): CB 33.420 33.420 34.498 -1.078 RESID 46 (V): H 7.765 7.765 7.777 -0.012 RESID 47 (N): N 125.790 125.790 126.029 -0.239 RESID 47 (N): HA 4.646 4.646 4.836 -0.190 RESID 47 (N): CA 50.997 50.997 51.436 -0.439 RESID 47 (N): CB 39.086 39.086 38.204 0.882 RESID 47 (N): H 8.399 8.399 8.822 -0.423 RESID 48 (P): HA 4.222 4.222 4.406 -0.184 RESID 48 (P): CA 64.314 64.314 64.279 0.035 RESID 48 (P): CB 31.740 31.740 31.949 -0.209 RESID 49 (G): N 108.290 108.290 107.149 1.141 RESID 49 (G): CA 46.530 46.530 44.983 1.547 RESID 49 (G): H 8.620 8.620 8.140 0.480 RESID 50 (L): N 121.728 121.728 118.942 2.786 RESID 50 (L): HA 4.137 4.137 4.456 -0.319 RESID 50 (L): CA 57.299 57.299 54.908 2.391 RESID 50 (L): CB 41.563 41.563 42.670 -1.107 RESID 50 (L): H 7.765 7.765 7.308 0.457 RESID 51 (L): N 112.040 112.040 119.693 -7.653 RESID 51 (L): HA 4.226 4.226 4.135 0.091 RESID 51 (L): CA 56.507 56.507 57.357 -0.850 RESID 51 (L): CB 42.490 42.490 41.788 0.702 RESID 51 (L): H 7.412 7.412 7.490 -0.078 RESID 52 (E): N 114.540 114.540 114.312 0.228 RESID 52 (E): HA 4.055 4.055 4.186 -0.131 RESID 52 (E): CA 58.384 58.384 56.886 1.498 RESID 52 (E): CB 31.058 31.058 29.500 1.558 RESID 52 (E): H 7.500 7.500 8.570 -1.070 RESID 53 (T): N 122.978 122.978 112.416 10.562 RESID 53 (T): HA 4.402 4.402 4.423 -0.022 RESID 53 (T): CA 58.306 58.306 60.329 -2.023 RESID 53 (T): CB 73.222 73.222 72.257 0.965 RESID 53 (T): H 7.235 7.235 7.488 -0.253 RESID 54 (S): N 119.228 119.228 120.536 -1.308 RESID 54 (S): HA 4.043 4.043 4.183 -0.140 RESID 54 (S): CA 62.657 62.657 61.568 1.089 RESID 54 (S): CB 62.562 62.562 62.952 -0.390 RESID 54 (S): H 9.313 9.313 8.909 0.404 RESID 55 (E): N 121.233 121.233 121.120 0.113 RESID 55 (E): HA 4.069 4.069 4.394 -0.325 RESID 55 (E): CA 59.675 59.675 58.649 1.026 RESID 55 (E): CB 28.999 28.999 29.243 -0.244 RESID 55 (E): H 8.975 8.975 8.584 0.391 RESID 56 (G): N 110.790 110.790 108.549 2.241 RESID 56 (G): CA 47.866 47.866 47.149 0.717 RESID 56 (G): H 8.517 8.517 8.195 0.322 RESID 57 (C): N 118.602 118.602 119.083 -0.481 RESID 57 (C): HA 4.024 4.024 4.222 -0.198 RESID 57 (C): CA 64.602 64.602 63.608 0.994 RESID 57 (C): CB 47.795 47.795 27.948 19.847 RESID 57 (C): H 8.134 8.134 7.887 0.247 RESID 58 (R): N 119.540 119.540 120.274 -0.734 RESID 58 (R): HA 3.550 3.550 3.688 -0.138 RESID 58 (R): CA 59.707 59.707 59.853 -0.146 RESID 58 (R): CB 29.449 29.449 29.764 -0.315 RESID 58 (R): H 8.488 8.488 7.908 0.580 RESID 59 (Q): N 119.852 119.852 117.233 2.619 RESID 59 (Q): HA 4.052 4.052 4.101 -0.049 RESID 59 (Q): CA 59.400 59.400 58.576 0.824 RESID 59 (Q): CB 28.234 28.234 28.688 -0.454 RESID 59 (Q): H 8.016 8.016 7.710 0.306 RESID 60 (I): N 120.790 120.790 120.274 0.516 RESID 60 (I): HA 3.612 3.612 3.765 -0.153 RESID 60 (I): CA 65.651 65.651 64.537 1.114 RESID 60 (I): CB 37.850 37.850 38.242 -0.392 RESID 60 (I): H 8.163 8.163 7.607 0.556 RESID 61 (L): N 118.915 118.915 119.768 -0.853 RESID 61 (L): HA 3.895 3.895 4.178 -0.283 RESID 61 (L): CA 58.654 58.654 57.752 0.902 RESID 61 (L): CB 40.776 40.776 41.261 -0.485 RESID 61 (L): H 8.370 8.370 8.588 -0.218 RESID 62 (G): N 104.332 104.332 107.101 -2.769 RESID 62 (G): CA 47.184 47.184 47.037 0.147 RESID 62 (G): H 7.883 7.883 8.332 -0.449 RESID 63 (Q): N 119.852 119.852 119.293 0.559 RESID 63 (Q): HA 4.148 4.148 4.372 -0.224 RESID 63 (Q): CA 57.873 57.873 57.053 0.820 RESID 63 (Q): CB 29.115 29.115 28.877 0.239 RESID 63 (Q): H 7.795 7.795 7.454 0.341 RESID 64 (L): N 117.040 117.040 120.086 -3.046 RESID 64 (L): HA 4.258 4.258 4.006 0.252 RESID 64 (L): CA 56.183 56.183 56.648 -0.465 RESID 64 (L): CB 44.198 44.198 41.853 2.345 RESID 64 (L): H 8.252 8.252 7.604 0.648 RESID 65 (Q): N 118.915 118.915 119.806 -0.891 RESID 65 (Q): HA 3.779 3.779 3.840 -0.061 RESID 65 (Q): CA 61.547 61.547 60.915 0.632 RESID 65 (Q): CB 25.864 25.864 26.869 -1.005 RESID 65 (Q): H 8.104 8.104 8.384 -0.280 RESID 66 (P): HA 4.383 4.383 4.326 0.057 RESID 66 (P): CA 65.917 65.917 64.994 0.923 RESID 66 (P): CB 31.099 31.099 31.205 -0.106 RESID 67 (S): N 111.415 111.415 114.393 -2.978 RESID 67 (S): HA 4.493 4.493 4.317 0.176 RESID 67 (S): CA 59.696 59.696 61.121 -1.425 RESID 67 (S): CB 64.031 64.031 63.118 0.913 RESID 67 (S): H 7.824 7.824 7.525 0.299 RESID 68 (L): N 121.102 121.102 122.013 -0.911 RESID 68 (L): HA 3.816 3.816 3.798 0.018 RESID 68 (L): CA 57.948 57.948 58.062 -0.114 RESID 68 (L): CB 41.769 41.769 41.318 0.451 RESID 68 (L): H 7.647 7.647 8.056 -0.409 RESID 69 (Q): N 116.415 116.415 118.852 -2.437 RESID 69 (Q): HA 4.069 4.069 4.052 0.017 RESID 69 (Q): CA 58.470 58.470 58.367 0.103 RESID 69 (Q): CB 28.428 28.428 28.918 -0.490 RESID 69 (Q): H 8.060 8.060 8.293 -0.233 RESID 70 (T): N 106.728 106.728 112.154 -5.426 RESID 70 (T): HA 4.481 4.481 4.548 -0.067 RESID 70 (T): CA 61.291 61.291 61.588 -0.297 RESID 70 (T): CB 69.415 69.415 68.957 0.458 RESID 70 (T): H 7.515 7.515 7.661 -0.146 RESID 71 (G): N 109.540 109.540 111.028 -1.488 RESID 71 (G): CA 45.553 45.553 44.386 1.167 RESID 71 (G): H 7.692 7.692 7.487 0.205 RESID 72 (S): N 114.540 114.540 114.533 0.007 RESID 72 (S): HA 4.625 4.625 4.691 -0.066 RESID 72 (S): CA 57.319 57.319 57.415 -0.096 RESID 72 (S): CB 64.599 64.599 65.977 -1.378 RESID 72 (S): H 8.045 8.045 8.066 -0.021 RESID 73 (E): N 124.228 124.228 121.408 2.820 RESID 73 (E): HA 4.087 4.087 4.031 0.056 RESID 73 (E): CA 59.380 59.380 60.279 -0.899 RESID 73 (E): CB 29.302 29.302 29.631 -0.329 RESID 73 (E): H 9.092 9.092 8.887 0.205 RESID 74 (E): N 120.165 120.165 119.486 0.679 RESID 74 (E): HA 4.258 4.258 4.282 -0.024 RESID 74 (E): CA 60.306 60.306 59.467 0.839 RESID 74 (E): CB 29.462 29.462 29.730 -0.268 RESID 74 (E): H 8.665 8.665 7.757 0.908 RESID 75 (L): N 121.415 121.415 120.387 1.028 RESID 75 (L): HA 4.183 4.183 4.069 0.114 RESID 75 (L): CA 57.932 57.932 58.001 -0.069 RESID 75 (L): CB 41.178 41.178 42.058 -0.880 RESID 75 (L): H 7.765 7.765 7.877 -0.112 RESID 76 (R): N 119.228 119.228 119.422 -0.194 RESID 76 (R): HA 3.933 3.933 3.904 0.029 RESID 76 (R): CA 59.682 59.682 60.159 -0.477 RESID 76 (R): CB 29.197 29.197 30.277 -1.080 RESID 76 (R): H 7.868 7.868 8.431 -0.563 RESID 77 (S): N 114.228 114.228 116.254 -2.026 RESID 77 (S): HA 4.263 4.263 4.154 0.109 RESID 77 (S): CA 62.668 62.668 62.052 0.616 RESID 77 (S): CB 62.849 62.849 63.105 -0.256 RESID 77 (S): H 8.576 8.576 8.180 0.396 RESID 78 (L): N 125.790 125.790 123.396 2.394 RESID 78 (L): HA 4.421 4.421 4.308 0.113 RESID 78 (L): CA 58.962 58.962 57.987 0.975 RESID 78 (L): CB 41.918 41.918 41.289 0.629 RESID 78 (L): H 8.458 8.458 7.854 0.604 RESID 79 (Y): N 119.852 119.852 119.358 0.494 RESID 79 (Y): HA 3.661 3.661 4.009 -0.348 RESID 79 (Y): CA 62.802 62.802 61.996 0.806 RESID 79 (Y): CB 39.194 39.194 38.139 1.055 RESID 79 (Y): H 8.694 8.694 8.531 0.163 RESID 80 (N): N 117.040 117.040 117.886 -0.846 RESID 80 (N): HA 4.284 4.284 4.499 -0.215 RESID 80 (N): CA 55.787 55.787 56.461 -0.674 RESID 80 (N): CB 37.839 37.839 38.439 -0.600 RESID 80 (N): H 8.871 8.871 8.067 0.804 RESID 81 (T): N 115.790 115.790 118.673 -2.883 RESID 81 (T): HA 3.945 3.945 4.171 -0.226 RESID 81 (T): CA 67.855 67.855 67.500 0.355 RESID 81 (T): CB 69.140 69.140 69.245 -0.105 RESID 81 (T): H 8.119 8.119 8.197 -0.078 RESID 82 (I): N 121.102 121.102 121.164 -0.062 RESID 82 (I): HA 3.668 3.668 3.788 -0.120 RESID 82 (I): CA 64.520 64.520 65.367 -0.847 RESID 82 (I): CB 36.486 36.486 37.376 -0.890 RESID 82 (I): H 8.090 8.090 8.766 -0.676 RESID 83 (A): N 125.165 125.165 123.187 1.978 RESID 83 (A): HA 3.891 3.891 3.894 -0.003 RESID 83 (A): CA 55.855 55.855 55.296 0.559 RESID 83 (A): CB 17.841 17.841 17.969 -0.128 RESID 83 (A): H 8.782 8.782 7.390 1.392 RESID 84 (V): N 117.665 117.665 118.800 -1.135 RESID 84 (V): HA 3.328 3.328 3.621 -0.293 RESID 84 (V): CA 67.465 67.465 66.358 1.107 RESID 84 (V): CB 30.695 30.695 30.582 0.113 RESID 84 (V): H 7.795 7.795 7.618 0.177 RESID 85 (L): N 122.040 122.040 120.883 1.157 RESID 85 (L): HA 3.815 3.815 3.950 -0.135 RESID 85 (L): CA 58.310 58.310 58.548 -0.238 RESID 85 (L): CB 42.148 42.148 41.904 0.244 RESID 85 (L): H 8.163 8.163 8.203 -0.040 RESID 86 (Y): N 118.915 118.915 120.056 -1.141 RESID 86 (Y): HA 3.912 3.912 4.039 -0.127 RESID 86 (Y): CA 62.818 62.818 61.577 1.241 RESID 86 (Y): CB 38.287 38.287 38.166 0.121 RESID 86 (Y): H 9.062 9.062 8.226 0.836 RESID 87 (C): N 116.102 116.102 115.952 0.150 RESID 87 (C): HA 3.794 3.794 3.788 0.006 RESID 87 (C): CA 65.966 65.966 65.120 0.846 RESID 87 (C): CB 46.557 46.557 27.269 19.288 RESID 87 (C): H 7.515 7.515 8.647 -1.132 RESID 88 (V): N 119.978 119.978 119.457 0.521 RESID 88 (V): HA 3.878 3.878 3.761 0.117 RESID 88 (V): CA 66.421 66.421 65.824 0.597 RESID 88 (V): CB 31.587 31.587 31.313 0.274 RESID 88 (V): H 8.429 8.429 7.475 0.954 RESID 89 (H): N 118.915 118.915 114.516 4.399 RESID 89 (H): HA 4.875 4.875 4.500 0.375 RESID 89 (H): CA 57.120 57.120 56.637 0.483 RESID 89 (H): CB 29.083 29.083 29.085 -0.002 RESID 89 (H): H 8.797 8.797 7.119 1.678 RESID 90 (Q): N 116.728 116.728 117.079 -0.351 RESID 90 (Q): HA 4.385 4.385 4.306 0.079 RESID 90 (Q): CA 55.289 55.289 54.057 1.232 RESID 90 (Q): CB 30.952 30.952 28.151 2.801 RESID 90 (Q): H 7.986 7.986 7.130 0.856 RESID 91 (R): N 115.165 115.165 116.552 -1.387 RESID 91 (R): HA 4.013 4.013 3.864 0.149 RESID 91 (R): CA 57.183 57.183 57.446 -0.263 RESID 91 (R): CB 26.049 26.049 28.192 -2.143 RESID 91 (R): H 7.883 7.883 7.537 0.346 RESID 92 (I): N 120.087 120.087 119.560 0.527 RESID 92 (I): HA 3.985 3.985 4.130 -0.145 RESID 92 (I): CA 60.656 60.656 60.924 -0.268 RESID 92 (I): CB 38.930 38.930 38.734 0.196 RESID 92 (I): H 8.335 8.335 8.058 0.277 RESID 93 (D): N 129.228 129.228 127.679 1.549 RESID 93 (D): HA 4.485 4.485 4.886 -0.401 RESID 93 (D): CA 55.043 55.043 52.862 2.181 RESID 93 (D): CB 40.396 40.396 42.169 -1.773 RESID 93 (D): H 8.620 8.620 8.628 -0.008 RESID 94 (V): N 115.790 115.790 119.235 -3.445 RESID 94 (V): HA 4.633 4.633 4.603 0.030 RESID 94 (V): CA 59.120 59.120 58.901 0.219 RESID 94 (V): CB 35.512 35.512 34.313 1.199 RESID 94 (V): H 7.751 7.751 8.185 -0.434 RESID 95 (K): N 118.915 118.915 119.035 -0.120 RESID 95 (K): HA 4.393 4.393 4.339 0.054 RESID 95 (K): CA 56.671 56.671 58.415 -1.744 RESID 95 (K): CB 34.008 34.008 33.968 0.041 RESID 95 (K): H 9.239 9.239 8.668 0.571 RESID 96 (D): N 112.040 112.040 114.775 -2.735 RESID 96 (D): HA 5.562 5.562 5.368 0.194 RESID 96 (D): CA 52.829 52.829 52.193 0.636 RESID 96 (D): CB 44.604 44.604 42.949 1.655 RESID 96 (D): H 7.412 7.412 7.735 -0.323 RESID 97 (T): N 109.540 109.540 113.461 -3.921 RESID 97 (T): HA 3.661 3.661 4.106 -0.445 RESID 97 (T): CA 65.947 65.947 66.399 -0.452 RESID 97 (T): CB 70.285 70.285 69.001 1.284 RESID 97 (T): H 7.250 7.250 8.234 -0.984 RESID 98 (K): N 121.102 121.102 121.709 -0.607 RESID 98 (K): HA 3.945 3.945 4.007 -0.062 RESID 98 (K): CA 59.628 59.628 59.278 0.350 RESID 98 (K): CB 31.927 31.927 31.966 -0.039 RESID 98 (K): H 7.868 7.868 8.206 -0.338 RESID 99 (E): N 119.228 119.228 118.895 0.333 RESID 99 (E): HA 4.077 4.077 4.136 -0.059 RESID 99 (E): CA 59.795 59.795 59.267 0.528 RESID 99 (E): CB 30.246 30.246 29.643 0.603 RESID 99 (E): H 8.384 8.384 8.521 -0.137 RESID 100 (A): N 118.915 118.915 122.447 -3.532 RESID 100 (A): HA 4.386 4.386 4.073 0.313 RESID 100 (A): CA 55.396 55.396 54.982 0.414 RESID 100 (A): CB 19.759 19.759 18.384 1.375 RESID 100 (A): H 7.382 7.382 7.560 -0.178 RESID 101 (L): N 117.978 117.978 116.416 1.562 RESID 101 (L): HA 4.020 4.020 3.972 0.048 RESID 101 (L): CA 57.975 57.975 57.278 0.697 RESID 101 (L): CB 41.493 41.493 41.752 -0.259 RESID 101 (L): H 8.119 8.119 7.771 0.348 RESID 102 (D): N 120.478 120.478 120.396 0.082 RESID 102 (D): HA 4.367 4.367 4.467 -0.100 RESID 102 (D): CA 57.352 57.352 56.974 0.378 RESID 102 (D): CB 39.722 39.722 40.147 -0.424 RESID 102 (D): H 8.679 8.679 7.925 0.754 RESID 103 (K): N 120.165 120.165 120.561 -0.396 RESID 103 (K): HA 4.164 4.164 4.044 0.120 RESID 103 (K): CA 58.364 58.364 59.769 -1.405 RESID 103 (K): CB 31.532 31.532 32.475 -0.943 RESID 103 (K): H 8.207 8.207 7.892 0.315 RESID 104 (I): N 119.852 119.852 118.640 1.212 RESID 104 (I): HA 3.810 3.810 3.798 0.012 RESID 104 (I): CA 64.608 64.608 65.121 -0.513 RESID 104 (I): CB 37.434 37.434 37.884 -0.450 RESID 104 (I): H 8.163 8.163 7.583 0.580 RESID 105 (E): N 121.415 121.415 118.532 2.883 RESID 105 (E): HA 4.035 4.035 4.028 0.007 RESID 105 (E): CA 59.634 59.634 59.296 0.338 RESID 105 (E): CB 32.756 32.756 29.530 3.226 RESID 105 (E): H 8.001 8.001 7.799 0.202 RESID 106 (E): N 119.228 119.228 120.168 -0.940 RESID 106 (E): HA 4.090 4.090 4.228 -0.138 RESID 106 (E): CA 59.267 59.267 58.550 0.717 RESID 106 (E): CB 29.597 29.597 29.799 -0.202 RESID 106 (E): H 8.031 8.031 7.743 0.288 RESID 107 (E): N 118.915 118.915 119.315 -0.400 RESID 107 (E): HA 4.073 4.073 4.007 0.066 RESID 107 (E): CA 59.341 59.341 59.086 0.255 RESID 107 (E): CB 29.870 29.870 29.749 0.121 RESID 107 (E): H 8.016 8.016 8.362 -0.346 RESID 108 (Q): N 118.290 118.290 118.491 -0.201 RESID 108 (Q): HA 4.147 4.147 4.126 0.021 RESID 108 (Q): CA 58.407 58.407 58.472 -0.065 RESID 108 (Q): CB 28.845 28.845 28.697 0.148 RESID 108 (Q): H 8.252 8.252 7.712 0.540 RESID 109 (N): N 118.290 118.290 118.815 -0.525 RESID 109 (N): HA 4.617 4.617 4.365 0.252 RESID 109 (N): CA 54.882 54.882 56.389 -1.507 RESID 109 (N): CB 38.525 38.525 38.571 -0.046 RESID 109 (N): H 8.252 8.252 7.615 0.637 RESID 110 (K): N 120.478 120.478 119.031 1.447 RESID 110 (K): HA 4.230 4.230 4.000 0.230 RESID 110 (K): CA 58.311 58.311 59.568 -1.257 RESID 110 (K): CB 32.691 32.691 32.343 0.348 RESID 110 (K): H 8.031 8.031 7.599 0.432 RESID 111 (S): N 114.540 114.540 113.965 0.575 RESID 111 (S): HA 4.368 4.368 4.339 0.029 RESID 111 (S): CA 59.764 59.764 60.975 -1.211 RESID 111 (S): CB 63.442 63.442 63.095 0.347 RESID 111 (S): H 8.031 8.031 7.678 0.353 RESID 112 (K): N 122.040 122.040 122.403 -0.363 RESID 112 (K): HA 4.245 4.245 3.963 0.282 RESID 112 (K): CA 57.329 57.329 59.458 -2.129 RESID 112 (K): CB 32.775 32.775 32.246 0.529 RESID 112 (K): H 7.957 7.957 8.025 -0.068 RESID 113 (K): N 120.790 120.790 117.660 3.130 RESID 113 (K): HA 4.150 4.150 4.135 0.015 RESID 113 (K): CA 59.134 59.134 58.152 0.982 RESID 113 (K): CB 32.766 32.766 32.483 0.283 RESID 113 (K): H 8.016 8.016 7.801 0.215 RESID 114 (K): N 121.728 121.728 118.013 3.715 RESID 114 (K): HA 4.263 4.263 4.393 -0.130 RESID 114 (K): CA 57.185 57.185 56.012 1.173 RESID 114 (K): CB 32.857 32.857 31.983 0.874 RESID 114 (K): H 8.119 8.119 7.435 0.684 RESID 115 (A): N 124.228 124.228 122.560 1.668 RESID 115 (A): HA 4.268 4.268 4.263 0.005 RESID 115 (A): CA 53.035 53.035 53.962 -0.927 RESID 115 (A): CB 19.038 19.038 19.119 -0.081 RESID 115 (A): H 8.178 8.178 7.878 0.300 RESID 116 (Q): N 119.228 119.228 118.477 0.751 RESID 116 (Q): HA 4.248 4.248 4.206 0.042 RESID 116 (Q): CA 56.549 56.549 55.897 0.652 RESID 116 (Q): H 8.237 8.237 8.055 0.182 RESID 117 (Q): N 120.478 120.478 116.430 4.048 RESID 117 (Q): HA 4.269 4.269 3.851 0.418 RESID 117 (Q): CA 56.324 56.324 56.859 -0.535 RESID 117 (Q): CB 29.606 29.606 27.699 1.907 RESID 117 (Q): H 8.266 8.266 8.752 -0.486 RESID 118 (A): N 124.852 124.852 118.527 6.325 RESID 118 (A): HA 4.276 4.276 4.259 0.017 RESID 118 (A): CA 52.837 52.837 52.731 0.106 RESID 118 (A): CB 19.062 19.062 18.542 0.520 RESID 118 (A): H 8.266 8.266 8.026 0.240 RESID 119 (A): N 122.978 122.978 122.213 0.765 RESID 119 (A): HA 4.294 4.294 4.461 -0.167 RESID 119 (A): CA 52.637 52.637 53.225 -0.588 RESID 119 (A): CB 19.201 19.201 19.134 0.068 RESID 119 (A): H 8.163 8.163 8.231 -0.068 RESID 120 (A): N 122.665 122.665 120.585 2.080 RESID 120 (A): HA 4.277 4.277 4.088 0.189 RESID 120 (A): CA 52.736 52.736 54.041 -1.305 RESID 120 (A): CB 19.167 19.167 17.818 1.349 RESID 120 (A): H 8.163 8.163 8.160 0.003 RESID 121 (D): N 119.228 119.228 116.685 2.543 RESID 121 (D): HA 4.682 4.682 4.466 0.216 RESID 121 (D): CA 54.264 54.264 55.354 -1.090 RESID 121 (D): CB 41.128 41.128 40.861 0.267 RESID 121 (D): H 8.252 8.252 8.299 -0.047 RESID 122 (T): N 113.602 113.602 112.191 1.411 RESID 122 (T): HA 4.358 4.358 4.193 0.165 RESID 122 (T): CA 61.971 61.971 62.374 -0.403 RESID 122 (T): CB 69.586 69.586 69.608 -0.022 RESID 122 (T): H 8.075 8.075 7.475 0.600 RESID 123 (G): N 110.478 110.478 109.497 0.981 RESID 123 (G): CA 45.603 45.603 45.059 0.544 RESID 123 (G): H 8.414 8.414 8.634 -0.220 RESID 124 (N): N 118.602 118.602 124.515 -5.913 RESID 124 (N): HA 4.608 4.608 4.736 -0.128 RESID 124 (N): CA 54.733 54.733 51.283 3.450 RESID 124 (N): CB 38.538 38.538 39.874 -1.336 RESID 124 (N): H 8.266 8.266 8.339 -0.073 RESID 125 (N): N 119.228 119.228 117.359 1.869 RESID 125 (N): HA 4.724 4.724 4.503 0.221 RESID 125 (N): CA 53.453 53.453 53.484 -0.031 RESID 125 (N): CB 38.813 38.813 38.739 0.074 RESID 125 (N): H 8.443 8.443 8.375 0.068 RESID 126 (S): N 115.790 115.790 115.298 0.492 RESID 126 (S): HA 4.388 4.388 4.325 0.063 RESID 126 (S): CA 58.851 58.851 58.679 0.172 RESID 126 (S): CB 63.926 63.926 63.905 0.021 RESID 126 (S): H 8.266 8.266 8.271 -0.005 RESID 127 (Q): N 121.728 121.728 127.235 -5.507 RESID 127 (Q): HA 4.323 4.323 4.451 -0.128 RESID 127 (Q): CA 56.223 56.223 54.769 1.454 RESID 127 (Q): CB 29.168 29.168 28.382 0.786 RESID 127 (Q): H 8.355 8.355 8.430 -0.075 RESID 128 (V): N 119.852 119.852 121.254 -1.402 RESID 128 (V): HA 4.109 4.109 3.964 0.145 RESID 128 (V): CA 62.665 62.665 63.683 -1.018 RESID 128 (V): CB 32.769 32.769 32.331 0.438 RESID 128 (V): H 7.986 7.986 7.986 -0.000 RESID 129 (S): N 117.978 117.978 118.022 -0.044 RESID 129 (S): HA 4.136 4.136 4.492 -0.356 RESID 129 (S): CA 58.404 58.404 57.406 0.999 RESID 129 (S): CB 63.755 63.755 64.614 -0.859 RESID 129 (S): H 8.252 8.252 8.152 0.100 RESID 130 (Q): N 121.728 121.728 119.324 2.404 RESID 130 (Q): HA 4.355 4.355 4.115 0.240 RESID 130 (Q): CA 56.150 56.150 55.643 0.507 RESID 130 (Q): CB 29.373 29.373 29.024 0.348 RESID 130 (Q): H 8.355 8.355 8.334 0.021 RESID 131 (N): N 118.290 118.290 119.449 -1.159 RESID 131 (N): HA 4.632 4.632 4.685 -0.053 RESID 131 (N): CA 53.568 53.568 53.162 0.406 RESID 131 (N): H 8.252 8.252 8.379 -0.127 N HA C CA CB H RESID 4 (R): -1.691 -0.168 ----- 0.509 -0.400 0.184 RESID 5 (A): -1.048 -0.122 ----- 0.310 0.904 -0.115 RESID 6 (S): -6.091 -0.024 ----- -0.923 -0.378 -0.733 RESID 7 (V): 0.808 -0.622 ----- 3.740 -0.589 0.030 RESID 8 (L): -4.926 0.202 ----- -0.964 1.766 -0.204 RESID 9 (S): -0.395 0.107 ----- -0.424 0.378 0.422 RESID 10 (G): 0.541 ----- ----- 0.728 ----- 0.269 RESID 11 (G): 1.188 ----- ----- 0.361 ----- 0.948 RESID 12 (E): -2.781 -0.118 ----- 0.619 1.806 0.129 RESID 13 (L): -0.140 0.075 ----- -0.266 -0.852 -0.105 RESID 14 (D): -2.712 0.107 ----- -0.827 0.275 -0.237 RESID 15 (K): -4.537 -0.027 ----- -0.843 -0.064 -0.341 RESID 16 (W): 0.381 -0.125 ----- -0.286 1.492 0.124 RESID 17 (E): 11.063 0.370 ----- -1.972 0.265 -0.587 RESID 18 (K): -3.256 0.305 ----- -2.319 0.973 0.237 RESID 19 (I): 4.310 -0.465 ----- -0.615 0.446 -0.388 RESID 20 (R): 2.185 -0.057 ----- 1.691 -0.187 -0.544 RESID 21 (L): -0.506 -0.434 ----- 0.770 -0.487 -0.085 RESID 22 (R): 4.163 0.195 ----- -0.726 -0.158 1.282 RESID 23 (P): ----- -0.170 ----- -1.056 -0.674 ----- RESID 24 (G): 5.453 ----- ----- 1.363 ----- 0.873 RESID 25 (G): -0.476 ----- ----- -0.133 ----- 0.669 RESID 26 (K): -1.321 -0.211 ----- 0.381 1.417 0.466 RESID 27 (K): -1.632 -0.244 ----- 1.456 -1.341 0.190 RESID 28 (Q): 3.083 0.490 ----- -0.657 4.207 0.037 RESID 29 (Y): 0.251 -0.744 ----- 2.135 -2.273 -0.696 RESID 30 (K): -2.778 0.329 ----- -1.321 2.548 1.470 RESID 31 (L): 3.704 0.034 ----- 1.192 -0.872 1.187 RESID 32 (K): -3.153 0.188 ----- -0.565 -0.181 -0.245 RESID 33 (H): 2.403 -0.078 ----- 3.278 2.249 0.205 RESID 34 (I): -1.058 -0.109 ----- -0.885 -0.694 0.361 RESID 35 (V): 2.297 -0.162 ----- -0.297 0.527 -0.881 RESID 36 (W): -2.534 0.041 ----- 0.028 -0.906 0.680 RESID 37 (A): 0.856 -0.192 ----- 0.093 -0.779 0.285 RESID 38 (S): -3.441 -0.139 ----- 1.092 -0.130 0.501 RESID 39 (R): -0.039 0.142 ----- -0.275 -0.196 -0.014 RESID 40 (E): 2.539 -0.102 ----- -0.042 0.375 0.753 RESID 41 (L): -4.038 -0.163 ----- -0.026 -1.750 -0.325 RESID 42 (E): -1.167 0.010 ----- 0.087 0.239 -0.081 RESID 43 (R): 0.711 0.010 ----- 0.818 -0.163 0.384 RESID 44 (F): -0.793 -0.073 ----- 0.813 0.823 -0.054 RESID 45 (A): -0.218 0.087 ----- 0.169 -0.558 0.273 RESID 46 (V): 0.496 -0.100 ----- 0.092 -1.078 -0.012 RESID 47 (N): -0.239 -0.190 ----- -0.439 0.882 -0.423 RESID 48 (P): ----- -0.184 ----- 0.035 -0.209 ----- RESID 49 (G): 1.141 ----- ----- 1.547 ----- 0.480 RESID 50 (L): 2.786 -0.319 ----- 2.391 -1.107 0.457 RESID 51 (L): -7.653 0.091 ----- -0.850 0.702 -0.078 RESID 52 (E): 0.228 -0.131 ----- 1.498 1.558 -1.070 RESID 53 (T): 10.562 -0.022 ----- -2.023 0.965 -0.253 RESID 54 (S): -1.308 -0.140 ----- 1.089 -0.390 0.404 RESID 55 (E): 0.113 -0.325 ----- 1.026 -0.244 0.391 RESID 56 (G): 2.241 ----- ----- 0.717 ----- 0.322 RESID 57 (C): -0.481 -0.198 ----- 0.994 19.847 0.247 RESID 58 (R): -0.734 -0.138 ----- -0.146 -0.315 0.580 RESID 59 (Q): 2.619 -0.049 ----- 0.824 -0.454 0.306 RESID 60 (I): 0.516 -0.153 ----- 1.114 -0.392 0.556 RESID 61 (L): -0.853 -0.283 ----- 0.902 -0.485 -0.218 RESID 62 (G): -2.769 ----- ----- 0.147 ----- -0.449 RESID 63 (Q): 0.559 -0.224 ----- 0.820 0.239 0.341 RESID 64 (L): -3.046 0.252 ----- -0.465 2.345 0.648 RESID 65 (Q): -0.891 -0.061 ----- 0.632 -1.005 -0.280 RESID 66 (P): ----- 0.057 ----- 0.923 -0.106 ----- RESID 67 (S): -2.978 0.176 ----- -1.425 0.913 0.299 RESID 68 (L): -0.911 0.018 ----- -0.114 0.451 -0.409 RESID 69 (Q): -2.437 0.017 ----- 0.103 -0.490 -0.233 RESID 70 (T): -5.426 -0.067 ----- -0.297 0.458 -0.146 RESID 71 (G): -1.488 ----- ----- 1.167 ----- 0.205 RESID 72 (S): 0.007 -0.066 ----- -0.096 -1.378 -0.021 RESID 73 (E): 2.820 0.056 ----- -0.899 -0.329 0.205 RESID 74 (E): 0.679 -0.024 ----- 0.839 -0.268 0.908 RESID 75 (L): 1.028 0.114 ----- -0.069 -0.880 -0.112 RESID 76 (R): -0.194 0.029 ----- -0.477 -1.080 -0.563 RESID 77 (S): -2.026 0.109 ----- 0.616 -0.256 0.396 RESID 78 (L): 2.394 0.113 ----- 0.975 0.629 0.604 RESID 79 (Y): 0.494 -0.348 ----- 0.806 1.055 0.163 RESID 80 (N): -0.846 -0.215 ----- -0.674 -0.600 0.804 RESID 81 (T): -2.883 -0.226 ----- 0.355 -0.105 -0.078 RESID 82 (I): -0.062 -0.120 ----- -0.847 -0.890 -0.676 RESID 83 (A): 1.978 -0.003 ----- 0.559 -0.128 1.392 RESID 84 (V): -1.135 -0.293 ----- 1.107 0.113 0.177 RESID 85 (L): 1.157 -0.135 ----- -0.238 0.244 -0.040 RESID 86 (Y): -1.141 -0.127 ----- 1.241 0.121 0.836 RESID 87 (C): 0.150 0.006 ----- 0.846 19.288 -1.132 RESID 88 (V): 0.521 0.117 ----- 0.597 0.274 0.954 RESID 89 (H): 4.399 0.375 ----- 0.483 -0.002 1.678 RESID 90 (Q): -0.351 0.079 ----- 1.232 2.801 0.856 RESID 91 (R): -1.387 0.149 ----- -0.263 -2.143 0.346 RESID 92 (I): 0.527 -0.145 ----- -0.268 0.196 0.277 RESID 93 (D): 1.549 -0.401 ----- 2.181 -1.773 -0.008 RESID 94 (V): -3.445 0.030 ----- 0.219 1.199 -0.434 RESID 95 (K): -0.120 0.054 ----- -1.744 0.041 0.571 RESID 96 (D): -2.735 0.194 ----- 0.636 1.655 -0.323 RESID 97 (T): -3.921 -0.445 ----- -0.452 1.284 -0.984 RESID 98 (K): -0.607 -0.062 ----- 0.350 -0.039 -0.338 RESID 99 (E): 0.333 -0.059 ----- 0.528 0.603 -0.137 RESID 100 (A): -3.532 0.313 ----- 0.414 1.375 -0.178 RESID 101 (L): 1.562 0.048 ----- 0.697 -0.259 0.348 RESID 102 (D): 0.082 -0.100 ----- 0.378 -0.424 0.754 RESID 103 (K): -0.396 0.120 ----- -1.405 -0.943 0.315 RESID 104 (I): 1.212 0.012 ----- -0.513 -0.450 0.580 RESID 105 (E): 2.883 0.007 ----- 0.338 3.226 0.202 RESID 106 (E): -0.940 -0.138 ----- 0.717 -0.202 0.288 RESID 107 (E): -0.400 0.066 ----- 0.255 0.121 -0.346 RESID 108 (Q): -0.201 0.021 ----- -0.065 0.148 0.540 RESID 109 (N): -0.525 0.252 ----- -1.507 -0.046 0.637 RESID 110 (K): 1.447 0.230 ----- -1.257 0.348 0.432 RESID 111 (S): 0.575 0.029 ----- -1.211 0.347 0.353 RESID 112 (K): -0.363 0.282 ----- -2.129 0.529 -0.068 RESID 113 (K): 3.130 0.015 ----- 0.982 0.283 0.215 RESID 114 (K): 3.715 -0.130 ----- 1.173 0.874 0.684 RESID 115 (A): 1.668 0.005 ----- -0.927 -0.081 0.300 RESID 116 (Q): 0.751 0.042 ----- 0.652 ----- 0.182 RESID 117 (Q): 4.048 0.418 ----- -0.535 1.907 -0.486 RESID 118 (A): 6.325 0.017 ----- 0.106 0.520 0.240 RESID 119 (A): 0.765 -0.167 ----- -0.588 0.068 -0.068 RESID 120 (A): 2.080 0.189 ----- -1.305 1.349 0.003 RESID 121 (D): 2.543 0.216 ----- -1.090 0.267 -0.047 RESID 122 (T): 1.411 0.165 ----- -0.403 -0.022 0.600 RESID 123 (G): 0.981 ----- ----- 0.544 ----- -0.220 RESID 124 (N): -5.913 -0.128 ----- 3.450 -1.336 -0.073 RESID 125 (N): 1.869 0.221 ----- -0.031 0.074 0.068 RESID 126 (S): 0.492 0.063 ----- 0.172 0.021 -0.005 RESID 127 (Q): -5.507 -0.128 ----- 1.454 0.786 -0.075 RESID 128 (V): -1.402 0.145 ----- -1.018 0.438 -0.000 RESID 129 (S): -0.044 -0.356 ----- 0.999 -0.859 0.100 RESID 130 (Q): 2.404 0.240 ----- 0.507 0.348 0.021 RESID 131 (N): -1.159 -0.053 ----- 0.406 ----- -0.127 DATA CS_STAT_INFO N RMS: 2.775 ppm Count: 126 Average Difference: -0.011 +/- 2.786 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 138 Average Difference: 0.010 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.063 ppm Count: 129 Average Difference: -0.183 +/- 1.052 ppm DATA CS_STAT_INFO CB RMS: 2.759 ppm Count: 118 Average Difference: -0.466 +/- 2.731 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 126 Average Difference: -0.149 +/- 0.500 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.842 123.842 123.427 0.415 RESID 3 (A): HA 4.328 4.328 4.617 -0.289 RESID 3 (A): CA 52.537 52.537 52.174 0.363 RESID 3 (A): CB 17.251 17.251 19.825 -2.574 RESID 3 (A): H 8.183 8.183 8.366 -0.183 RESID 4 (R): N 120.165 120.165 120.142 0.023 RESID 4 (R): HA 4.256 4.256 4.555 -0.299 RESID 4 (R): CA 55.965 55.965 55.447 0.518 RESID 4 (R): CB 30.961 30.961 32.453 -1.492 RESID 4 (R): H 8.429 8.429 8.118 0.311 RESID 5 (A): N 125.165 125.165 124.480 0.685 RESID 5 (A): HA 4.282 4.282 4.353 -0.071 RESID 5 (A): CA 52.371 52.371 52.389 -0.018 RESID 5 (A): CB 19.672 19.672 19.216 0.456 RESID 5 (A): H 8.370 8.370 8.495 -0.125 RESID 6 (S): N 114.540 114.540 119.862 -5.322 RESID 6 (S): HA 4.479 4.479 4.578 -0.099 RESID 6 (S): CA 57.804 57.804 57.343 0.461 RESID 6 (S): CB 64.034 64.034 62.312 1.722 RESID 6 (S): H 8.134 8.134 9.009 -0.875 RESID 7 (V): N 121.415 121.415 122.362 -0.947 RESID 7 (V): HA 3.617 3.617 3.834 -0.217 RESID 7 (V): CA 65.711 65.711 64.352 1.359 RESID 7 (V): CB 31.936 31.936 32.319 -0.383 RESID 7 (V): H 8.119 8.119 7.693 0.426 RESID 8 (L): N 115.478 115.478 115.827 -0.349 RESID 8 (L): HA 4.914 4.914 4.884 0.030 RESID 8 (L): CA 52.475 52.475 53.031 -0.556 RESID 8 (L): CB 44.314 44.314 44.792 -0.478 RESID 8 (L): H 7.382 7.382 7.612 -0.230 RESID 9 (S): N 118.290 118.290 118.960 -0.670 RESID 9 (S): HA 4.606 4.606 4.530 0.076 RESID 9 (S): CA 57.197 57.197 57.387 -0.190 RESID 9 (S): CB 65.426 65.426 64.767 0.659 RESID 9 (S): H 9.166 9.166 8.844 0.322 RESID 10 (G): N 109.228 109.228 108.440 0.788 RESID 10 (G): CA 47.674 47.674 47.071 0.603 RESID 10 (G): H 8.959 8.959 8.663 0.296 RESID 11 (G): N 111.102 111.102 109.851 1.251 RESID 11 (G): CA 46.661 46.661 46.384 0.277 RESID 11 (G): H 8.782 8.782 7.808 0.974 RESID 12 (E): N 120.165 120.165 122.056 -1.891 RESID 12 (E): HA 3.950 3.950 3.998 -0.048 RESID 12 (E): CA 59.096 59.096 58.797 0.299 RESID 12 (E): CB 31.290 31.290 29.479 1.811 RESID 12 (E): H 7.751 7.751 7.569 0.182 RESID 13 (L): N 121.415 121.415 121.776 -0.361 RESID 13 (L): HA 4.108 4.108 4.071 0.037 RESID 13 (L): CA 58.062 58.062 58.324 -0.262 RESID 13 (L): CB 40.936 40.936 41.813 -0.877 RESID 13 (L): H 8.340 8.340 8.313 0.027 RESID 14 (D): N 116.415 116.415 119.320 -2.905 RESID 14 (D): HA 4.393 4.393 4.305 0.088 RESID 14 (D): CA 57.136 57.136 57.691 -0.555 RESID 14 (D): CB 41.086 41.086 40.557 0.529 RESID 14 (D): H 7.574 7.574 7.810 -0.236 RESID 15 (K): N 115.478 115.478 120.073 -4.595 RESID 15 (K): HA 4.046 4.046 4.138 -0.092 RESID 15 (K): CA 58.402 58.402 59.325 -0.923 RESID 15 (K): CB 32.359 32.359 32.307 0.052 RESID 15 (K): H 7.117 7.117 7.641 -0.523 RESID 16 (W): N 121.693 121.693 121.177 0.516 RESID 16 (W): HA 4.025 4.025 4.158 -0.133 RESID 16 (W): CA 60.286 60.286 60.608 -0.322 RESID 16 (W): CB 31.113 31.113 29.603 1.510 RESID 16 (W): H 8.646 8.646 8.168 0.478 RESID 17 (E): N 127.710 127.710 116.683 11.027 RESID 17 (E): HA 4.691 4.691 4.339 0.352 RESID 17 (E): CA 56.769 56.769 58.770 -2.001 RESID 17 (E): CB 29.745 29.745 29.486 0.259 RESID 17 (E): H 7.571 7.571 8.294 -0.723 RESID 18 (K): N 115.790 115.790 119.033 -3.243 RESID 18 (K): HA 4.497 4.497 4.186 0.311 RESID 18 (K): CA 55.569 55.569 57.797 -2.228 RESID 18 (K): CB 33.939 33.939 33.275 0.664 RESID 18 (K): H 7.456 7.456 7.358 0.098 RESID 19 (I): N 124.228 124.228 121.084 3.144 RESID 19 (I): HA 3.557 3.557 4.056 -0.499 RESID 19 (I): CA 63.120 63.120 63.557 -0.437 RESID 19 (I): CB 38.182 38.182 37.710 0.472 RESID 19 (I): H 7.633 7.633 8.119 -0.486 RESID 20 (R): N 125.790 125.790 124.500 1.290 RESID 20 (R): HA 4.428 4.428 4.410 0.018 RESID 20 (R): CA 56.495 56.495 55.370 1.125 RESID 20 (R): CB 31.537 31.537 31.610 -0.073 RESID 20 (R): H 8.031 8.031 8.305 -0.274 RESID 21 (L): N 120.165 120.165 120.023 0.142 RESID 21 (L): HA 3.431 3.431 3.691 -0.260 RESID 21 (L): CA 58.235 58.235 56.864 1.371 RESID 21 (L): CB 41.554 41.554 41.867 -0.313 RESID 21 (L): H 7.810 7.810 7.928 -0.118 RESID 22 (R): N 119.540 119.540 114.464 5.076 RESID 22 (R): HA 4.845 4.845 4.619 0.226 RESID 22 (R): CA 52.844 52.844 53.886 -1.042 RESID 22 (R): CB 31.617 31.617 32.128 -0.511 RESID 22 (R): H 8.974 8.974 7.487 1.487 RESID 23 (P): HA 4.360 4.360 4.547 -0.187 RESID 23 (P): CA 63.436 63.436 64.163 -0.727 RESID 23 (P): CB 31.565 31.565 32.287 -0.722 RESID 24 (G): N 112.665 112.665 106.197 6.468 RESID 24 (G): CA 45.805 45.805 44.315 1.490 RESID 24 (G): H 9.138 9.138 7.924 1.214 RESID 25 (G): N 107.978 107.978 107.220 0.758 RESID 25 (G): CA 44.572 44.572 44.409 0.163 RESID 25 (G): H 8.134 8.134 7.300 0.834 RESID 26 (K): N 117.665 117.665 118.054 -0.389 RESID 26 (K): HA 4.264 4.264 4.398 -0.134 RESID 26 (K): CA 56.853 56.853 56.182 0.671 RESID 26 (K): CB 34.056 34.056 33.769 0.287 RESID 26 (K): H 8.665 8.665 8.137 0.528 RESID 27 (K): N 117.925 117.925 123.177 -5.252 RESID 27 (K): HA 4.311 4.311 4.091 0.220 RESID 27 (K): CA 57.211 57.211 56.676 0.535 RESID 27 (K): CB 33.878 33.878 31.593 2.285 RESID 27 (K): H 7.817 7.817 8.048 -0.231 RESID 28 (Q): N 122.978 122.978 122.286 0.692 RESID 28 (Q): HA 4.816 4.816 4.166 0.650 RESID 28 (Q): CA 54.473 54.473 55.680 -1.207 RESID 28 (Q): CB 34.054 34.054 29.858 4.196 RESID 28 (Q): H 8.458 8.458 8.253 0.205 RESID 29 (Y): N 119.540 119.540 119.399 0.141 RESID 29 (Y): HA 3.732 3.732 4.441 -0.709 RESID 29 (Y): CA 61.010 61.010 59.883 1.127 RESID 29 (Y): CB 37.216 37.216 39.384 -2.168 RESID 29 (Y): H 7.824 7.824 8.279 -0.455 RESID 30 (K): N 117.978 117.978 120.676 -2.698 RESID 30 (K): HA 5.216 5.216 4.926 0.290 RESID 30 (K): CA 54.065 54.065 55.442 -1.377 RESID 30 (K): CB 38.588 38.588 36.128 2.460 RESID 30 (K): H 10.610 10.610 9.100 1.510 RESID 31 (L): N 128.602 128.602 124.337 4.265 RESID 31 (L): HA 4.181 4.181 4.062 0.119 RESID 31 (L): CA 59.234 59.234 58.159 1.075 RESID 31 (L): CB 41.002 41.002 41.790 -0.788 RESID 31 (L): H 9.991 9.991 8.804 1.187 RESID 32 (K): N 115.165 115.165 119.331 -4.166 RESID 32 (K): HA 4.145 4.145 3.939 0.206 RESID 32 (K): CA 59.097 59.097 59.239 -0.142 RESID 32 (K): CB 31.559 31.559 31.895 -0.336 RESID 32 (K): H 8.399 8.399 8.584 -0.185 RESID 33 (H): N 119.540 119.540 116.753 2.787 RESID 33 (H): HA 4.604 4.604 4.714 -0.110 RESID 33 (H): CA 62.891 62.891 59.455 3.436 RESID 33 (H): CB 32.784 32.784 30.591 2.193 RESID 33 (H): H 8.193 8.193 7.959 0.234 RESID 34 (I): N 119.540 119.540 120.847 -1.307 RESID 34 (I): HA 3.794 3.794 3.930 -0.136 RESID 34 (I): CA 63.848 63.848 64.828 -0.980 RESID 34 (I): CB 36.979 36.979 37.722 -0.744 RESID 34 (I): H 7.898 7.898 7.537 0.361 RESID 35 (V): N 122.040 122.040 119.199 2.841 RESID 35 (V): HA 3.612 3.612 3.865 -0.253 RESID 35 (V): CA 66.746 66.746 66.482 0.264 RESID 35 (V): CB 32.142 32.142 31.475 0.667 RESID 35 (V): H 7.706 7.706 8.563 -0.857 RESID 36 (W): N 119.986 119.986 122.434 -2.448 RESID 36 (W): HA 4.233 4.233 4.235 -0.002 RESID 36 (W): CA 62.110 62.110 62.092 0.018 RESID 36 (W): CB 28.412 28.412 29.304 -0.892 RESID 36 (W): H 8.452 8.452 7.652 0.800 RESID 37 (A): N 120.478 120.478 120.050 0.428 RESID 37 (A): HA 3.392 3.392 3.494 -0.102 RESID 37 (A): CA 55.137 55.137 55.152 -0.015 RESID 37 (A): CB 17.430 17.430 17.987 -0.557 RESID 37 (A): H 8.311 8.311 8.220 0.091 RESID 38 (S): N 111.415 111.415 113.825 -2.410 RESID 38 (S): HA 3.906 3.906 4.041 -0.135 RESID 38 (S): CA 62.801 62.801 61.597 1.204 RESID 38 (S): CB 62.829 62.829 62.849 -0.020 RESID 38 (S): H 8.259 8.259 7.755 0.504 RESID 39 (R): N 119.852 119.852 121.361 -1.509 RESID 39 (R): HA 4.146 4.146 4.050 0.096 RESID 39 (R): CA 58.410 58.410 59.083 -0.673 RESID 39 (R): CB 30.008 30.008 30.240 -0.232 RESID 39 (R): H 7.559 7.559 7.591 -0.032 RESID 40 (E): N 121.102 121.102 119.350 1.752 RESID 40 (E): HA 3.787 3.787 3.720 0.067 RESID 40 (E): CA 58.281 58.281 59.026 -0.746 RESID 40 (E): CB 29.674 29.674 28.691 0.983 RESID 40 (E): H 8.222 8.222 7.472 0.750 RESID 41 (L): N 117.040 117.040 119.875 -2.835 RESID 41 (L): HA 3.960 3.960 4.020 -0.060 RESID 41 (L): CA 58.297 58.297 58.182 0.115 RESID 41 (L): CB 40.180 40.180 41.821 -1.641 RESID 41 (L): H 8.016 8.016 8.196 -0.180 RESID 42 (E): N 117.352 117.352 118.120 -0.768 RESID 42 (E): HA 4.127 4.127 4.101 0.026 RESID 42 (E): CA 59.571 59.571 59.218 0.353 RESID 42 (E): CB 29.665 29.665 29.127 0.538 RESID 42 (E): H 7.559 7.559 7.558 0.001 RESID 43 (R): N 119.540 119.540 118.561 0.979 RESID 43 (R): HA 4.027 4.027 4.016 0.011 RESID 43 (R): CA 58.601 58.601 57.865 0.736 RESID 43 (R): CB 29.665 29.665 29.894 -0.229 RESID 43 (R): H 7.647 7.647 7.261 0.386 RESID 44 (F): N 117.665 117.665 118.177 -0.512 RESID 44 (F): HA 4.616 4.616 4.626 -0.010 RESID 44 (F): CA 57.425 57.425 56.903 0.522 RESID 44 (F): CB 39.154 39.154 38.099 1.054 RESID 44 (F): H 7.529 7.529 7.637 -0.108 RESID 45 (A): N 118.915 118.915 119.282 -0.367 RESID 45 (A): HA 4.015 4.015 3.931 0.084 RESID 45 (A): CA 53.414 53.414 53.272 0.142 RESID 45 (A): CB 16.281 16.281 16.842 -0.561 RESID 45 (A): H 7.928 7.928 7.595 0.333 RESID 46 (V): N 119.540 119.540 118.525 1.015 RESID 46 (V): HA 4.095 4.095 4.161 -0.066 RESID 46 (V): CA 60.789 60.789 61.011 -0.222 RESID 46 (V): CB 33.420 33.420 33.561 -0.141 RESID 46 (V): H 7.765 7.765 7.622 0.143 RESID 47 (N): N 125.790 125.790 126.798 -1.008 RESID 47 (N): HA 4.646 4.646 4.739 -0.093 RESID 47 (N): CA 50.997 50.997 52.063 -1.066 RESID 47 (N): CB 39.086 39.086 38.399 0.687 RESID 47 (N): H 8.399 8.399 8.858 -0.459 RESID 48 (P): HA 4.222 4.222 4.407 -0.185 RESID 48 (P): CA 64.314 64.314 64.244 0.070 RESID 48 (P): CB 31.740 31.740 32.002 -0.262 RESID 49 (G): N 108.290 108.290 106.764 1.526 RESID 49 (G): CA 46.530 46.530 45.117 1.413 RESID 49 (G): H 8.620 8.620 8.254 0.366 RESID 50 (L): N 121.728 121.728 120.180 1.548 RESID 50 (L): HA 4.137 4.137 4.589 -0.452 RESID 50 (L): CA 57.299 57.299 54.245 3.054 RESID 50 (L): CB 41.563 41.563 41.383 0.180 RESID 50 (L): H 7.765 7.765 7.286 0.479 RESID 51 (L): N 112.040 112.040 116.746 -4.706 RESID 51 (L): HA 4.226 4.226 4.537 -0.311 RESID 51 (L): CA 56.507 56.507 55.448 1.059 RESID 51 (L): CB 42.490 42.490 43.861 -1.371 RESID 51 (L): H 7.412 7.412 7.383 0.029 RESID 52 (E): N 114.540 114.540 118.207 -3.667 RESID 52 (E): HA 4.055 4.055 4.222 -0.167 RESID 52 (E): CA 58.384 58.384 56.359 2.025 RESID 52 (E): CB 31.058 31.058 29.353 1.705 RESID 52 (E): H 7.500 7.500 8.009 -0.509 RESID 53 (T): N 122.978 122.978 110.558 12.420 RESID 53 (T): HA 4.402 4.402 4.457 -0.055 RESID 53 (T): CA 58.306 58.306 60.409 -2.103 RESID 53 (T): CB 73.222 73.222 72.094 1.128 RESID 53 (T): H 7.235 7.235 7.411 -0.176 RESID 54 (S): N 119.228 119.228 122.168 -2.940 RESID 54 (S): HA 4.043 4.043 4.297 -0.254 RESID 54 (S): CA 62.657 62.657 61.571 1.086 RESID 54 (S): CB 62.562 62.562 62.890 -0.328 RESID 54 (S): H 9.313 9.313 8.913 0.400 RESID 55 (E): N 121.233 121.233 121.130 0.103 RESID 55 (E): HA 4.069 4.069 4.322 -0.253 RESID 55 (E): CA 59.675 59.675 58.578 1.097 RESID 55 (E): CB 28.999 28.999 29.617 -0.618 RESID 55 (E): H 8.975 8.975 8.476 0.499 RESID 56 (G): N 110.790 110.790 108.686 2.104 RESID 56 (G): CA 47.866 47.866 47.294 0.572 RESID 56 (G): H 8.517 8.517 8.249 0.268 RESID 57 (C): N 118.602 118.602 119.408 -0.806 RESID 57 (C): HA 4.024 4.024 4.238 -0.214 RESID 57 (C): CA 64.602 64.602 62.842 1.760 RESID 57 (C): CB 47.795 47.795 27.893 19.902 RESID 57 (C): H 8.134 8.134 8.390 -0.256 RESID 58 (R): N 119.540 119.540 119.776 -0.236 RESID 58 (R): HA 3.550 3.550 3.506 0.044 RESID 58 (R): CA 59.707 59.707 58.752 0.956 RESID 58 (R): CB 29.449 29.449 29.792 -0.343 RESID 58 (R): H 8.488 8.488 7.579 0.909 RESID 59 (Q): N 119.852 119.852 119.359 0.493 RESID 59 (Q): HA 4.052 4.052 4.041 0.011 RESID 59 (Q): CA 59.400 59.400 58.978 0.422 RESID 59 (Q): CB 28.234 28.234 28.601 -0.367 RESID 59 (Q): H 8.016 8.016 7.803 0.213 RESID 60 (I): N 120.790 120.790 118.999 1.791 RESID 60 (I): HA 3.612 3.612 3.718 -0.106 RESID 60 (I): CA 65.651 65.651 65.147 0.504 RESID 60 (I): CB 37.850 37.850 37.722 0.128 RESID 60 (I): H 8.163 8.163 8.139 0.024 RESID 61 (L): N 118.915 118.915 118.344 0.571 RESID 61 (L): HA 3.895 3.895 4.273 -0.378 RESID 61 (L): CA 58.654 58.654 57.207 1.447 RESID 61 (L): CB 40.776 40.776 41.053 -0.277 RESID 61 (L): H 8.370 8.370 7.454 0.916 RESID 62 (G): N 104.332 104.332 107.489 -3.157 RESID 62 (G): CA 47.184 47.184 46.874 0.310 RESID 62 (G): H 7.883 7.883 7.778 0.105 RESID 63 (Q): N 119.852 119.852 120.112 -0.260 RESID 63 (Q): HA 4.148 4.148 4.277 -0.129 RESID 63 (Q): CA 57.873 57.873 57.490 0.383 RESID 63 (Q): CB 29.115 29.115 28.955 0.160 RESID 63 (Q): H 7.795 7.795 7.630 0.165 RESID 64 (L): N 117.040 117.040 120.077 -3.037 RESID 64 (L): HA 4.258 4.258 3.977 0.281 RESID 64 (L): CA 56.183 56.183 56.972 -0.789 RESID 64 (L): CB 44.198 44.198 41.728 2.470 RESID 64 (L): H 8.252 8.252 7.997 0.255 RESID 65 (Q): N 118.915 118.915 119.213 -0.298 RESID 65 (Q): HA 3.779 3.779 3.727 0.052 RESID 65 (Q): CA 61.547 61.547 60.289 1.258 RESID 65 (Q): CB 25.864 25.864 26.344 -0.480 RESID 65 (Q): H 8.104 8.104 8.115 -0.011 RESID 66 (P): HA 4.383 4.383 4.330 0.053 RESID 66 (P): CA 65.917 65.917 64.815 1.102 RESID 66 (P): CB 31.099 31.099 31.091 0.008 RESID 67 (S): N 111.415 111.415 114.171 -2.756 RESID 67 (S): HA 4.493 4.493 4.308 0.185 RESID 67 (S): CA 59.696 59.696 60.599 -0.903 RESID 67 (S): CB 64.031 64.031 63.138 0.893 RESID 67 (S): H 7.824 7.824 7.388 0.436 RESID 68 (L): N 121.102 121.102 121.265 -0.163 RESID 68 (L): HA 3.816 3.816 3.804 0.012 RESID 68 (L): CA 57.948 57.948 57.893 0.055 RESID 68 (L): CB 41.769 41.769 41.501 0.268 RESID 68 (L): H 7.647 7.647 7.880 -0.233 RESID 69 (Q): N 116.415 116.415 118.636 -2.221 RESID 69 (Q): HA 4.069 4.069 4.009 0.060 RESID 69 (Q): CA 58.470 58.470 58.303 0.168 RESID 69 (Q): CB 28.428 28.428 28.599 -0.171 RESID 69 (Q): H 8.060 8.060 8.349 -0.289 RESID 70 (T): N 106.728 106.728 113.083 -6.355 RESID 70 (T): HA 4.481 4.481 4.482 -0.001 RESID 70 (T): CA 61.291 61.291 61.406 -0.115 RESID 70 (T): CB 69.415 69.415 68.824 0.591 RESID 70 (T): H 7.515 7.515 7.548 -0.033 RESID 71 (G): N 109.540 109.540 109.744 -0.204 RESID 71 (G): CA 45.553 45.553 44.095 1.458 RESID 71 (G): H 7.692 7.692 7.472 0.220 RESID 72 (S): N 114.540 114.540 113.870 0.670 RESID 72 (S): HA 4.625 4.625 4.804 -0.179 RESID 72 (S): CA 57.319 57.319 57.092 0.227 RESID 72 (S): CB 64.599 64.599 65.749 -1.150 RESID 72 (S): H 8.045 8.045 8.130 -0.085 RESID 73 (E): N 124.228 124.228 119.492 4.736 RESID 73 (E): HA 4.087 4.087 4.049 0.038 RESID 73 (E): CA 59.380 59.380 59.722 -0.342 RESID 73 (E): CB 29.302 29.302 29.328 -0.026 RESID 73 (E): H 9.092 9.092 8.911 0.181 RESID 74 (E): N 120.165 120.165 119.689 0.476 RESID 74 (E): HA 4.258 4.258 4.342 -0.084 RESID 74 (E): CA 60.306 60.306 58.831 1.475 RESID 74 (E): CB 29.462 29.462 29.794 -0.333 RESID 74 (E): H 8.665 8.665 7.762 0.903 RESID 75 (L): N 121.415 121.415 120.530 0.885 RESID 75 (L): HA 4.183 4.183 4.051 0.132 RESID 75 (L): CA 57.932 57.932 57.984 -0.052 RESID 75 (L): CB 41.178 41.178 42.004 -0.826 RESID 75 (L): H 7.765 7.765 7.977 -0.212 RESID 76 (R): N 119.228 119.228 119.606 -0.378 RESID 76 (R): HA 3.933 3.933 4.012 -0.079 RESID 76 (R): CA 59.682 59.682 60.028 -0.346 RESID 76 (R): CB 29.197 29.197 30.034 -0.837 RESID 76 (R): H 7.868 7.868 7.961 -0.093 RESID 77 (S): N 114.228 114.228 116.064 -1.836 RESID 77 (S): HA 4.263 4.263 4.128 0.135 RESID 77 (S): CA 62.668 62.668 61.963 0.705 RESID 77 (S): CB 62.849 62.849 63.029 -0.180 RESID 77 (S): H 8.576 8.576 7.725 0.851 RESID 78 (L): N 125.790 125.790 123.072 2.718 RESID 78 (L): HA 4.421 4.421 4.292 0.129 RESID 78 (L): CA 58.962 58.962 58.367 0.595 RESID 78 (L): CB 41.918 41.918 41.895 0.023 RESID 78 (L): H 8.458 8.458 7.813 0.645 RESID 79 (Y): N 119.852 119.852 119.533 0.319 RESID 79 (Y): HA 3.661 3.661 4.056 -0.395 RESID 79 (Y): CA 62.802 62.802 61.667 1.135 RESID 79 (Y): CB 39.194 39.194 38.402 0.792 RESID 79 (Y): H 8.694 8.694 8.588 0.106 RESID 80 (N): N 117.040 117.040 117.412 -0.372 RESID 80 (N): HA 4.284 4.284 4.534 -0.250 RESID 80 (N): CA 55.787 55.787 56.312 -0.525 RESID 80 (N): CB 37.839 37.839 38.132 -0.293 RESID 80 (N): H 8.871 8.871 8.667 0.204 RESID 81 (T): N 115.790 115.790 118.995 -3.205 RESID 81 (T): HA 3.945 3.945 4.301 -0.356 RESID 81 (T): CA 67.855 67.855 67.583 0.272 RESID 81 (T): CB 69.140 69.140 69.214 -0.074 RESID 81 (T): H 8.119 8.119 8.131 -0.012 RESID 82 (I): N 121.102 121.102 121.059 0.043 RESID 82 (I): HA 3.668 3.668 3.766 -0.098 RESID 82 (I): CA 64.520 64.520 65.618 -1.097 RESID 82 (I): CB 36.486 36.486 37.405 -0.919 RESID 82 (I): H 8.090 8.090 8.664 -0.574 RESID 83 (A): N 125.165 125.165 123.067 2.098 RESID 83 (A): HA 3.891 3.891 3.921 -0.030 RESID 83 (A): CA 55.855 55.855 55.235 0.620 RESID 83 (A): CB 17.841 17.841 17.855 -0.014 RESID 83 (A): H 8.782 8.782 7.305 1.477 RESID 84 (V): N 117.665 117.665 119.255 -1.590 RESID 84 (V): HA 3.328 3.328 3.526 -0.198 RESID 84 (V): CA 67.465 67.465 66.324 1.141 RESID 84 (V): CB 30.695 30.695 31.289 -0.594 RESID 84 (V): H 7.795 7.795 7.497 0.298 RESID 85 (L): N 122.040 122.040 120.699 1.341 RESID 85 (L): HA 3.815 3.815 3.975 -0.160 RESID 85 (L): CA 58.310 58.310 57.476 0.834 RESID 85 (L): CB 42.148 42.148 41.730 0.418 RESID 85 (L): H 8.163 8.163 8.118 0.045 RESID 86 (Y): N 118.915 118.915 120.689 -1.774 RESID 86 (Y): HA 3.912 3.912 3.989 -0.077 RESID 86 (Y): CA 62.818 62.818 61.146 1.672 RESID 86 (Y): CB 38.287 38.287 37.812 0.475 RESID 86 (Y): H 9.062 9.062 8.059 1.003 RESID 87 (C): N 116.102 116.102 116.292 -0.190 RESID 87 (C): HA 3.794 3.794 3.641 0.153 RESID 87 (C): CA 65.966 65.966 64.181 1.785 RESID 87 (C): CB 46.557 46.557 27.293 19.264 RESID 87 (C): H 7.515 7.515 8.328 -0.813 RESID 88 (V): N 119.978 119.978 119.317 0.661 RESID 88 (V): HA 3.878 3.878 3.885 -0.007 RESID 88 (V): CA 66.421 66.421 65.511 0.910 RESID 88 (V): CB 31.587 31.587 31.095 0.492 RESID 88 (V): H 8.429 8.429 7.301 1.128 RESID 89 (H): N 118.915 118.915 115.181 3.734 RESID 89 (H): HA 4.875 4.875 4.519 0.356 RESID 89 (H): CA 57.120 57.120 56.671 0.449 RESID 89 (H): CB 29.083 29.083 29.120 -0.037 RESID 89 (H): H 8.797 8.797 7.247 1.550 RESID 90 (Q): N 116.728 116.728 117.903 -1.175 RESID 90 (Q): HA 4.385 4.385 4.267 0.118 RESID 90 (Q): CA 55.289 55.289 54.655 0.634 RESID 90 (Q): CB 30.952 30.952 28.794 2.158 RESID 90 (Q): H 7.986 7.986 7.314 0.672 RESID 91 (R): N 115.165 115.165 115.621 -0.456 RESID 91 (R): HA 4.013 4.013 3.918 0.095 RESID 91 (R): CA 57.183 57.183 57.127 0.056 RESID 91 (R): CB 26.049 26.049 26.918 -0.869 RESID 91 (R): H 7.883 7.883 7.615 0.268 RESID 92 (I): N 120.087 120.087 120.065 0.022 RESID 92 (I): HA 3.985 3.985 4.209 -0.224 RESID 92 (I): CA 60.656 60.656 60.215 0.440 RESID 92 (I): CB 38.930 38.930 39.792 -0.862 RESID 92 (I): H 8.335 8.335 8.051 0.284 RESID 93 (D): N 129.228 129.228 126.401 2.827 RESID 93 (D): HA 4.485 4.485 4.867 -0.382 RESID 93 (D): CA 55.043 55.043 52.656 2.387 RESID 93 (D): CB 40.396 40.396 41.145 -0.749 RESID 93 (D): H 8.620 8.620 8.617 0.003 RESID 94 (V): N 115.790 115.790 120.415 -4.625 RESID 94 (V): HA 4.633 4.633 4.459 0.174 RESID 94 (V): CA 59.120 59.120 60.644 -1.524 RESID 94 (V): CB 35.512 35.512 34.282 1.230 RESID 94 (V): H 7.751 7.751 8.104 -0.353 RESID 95 (K): N 118.915 118.915 118.607 0.308 RESID 95 (K): HA 4.393 4.393 4.500 -0.107 RESID 95 (K): CA 56.671 56.671 57.138 -0.467 RESID 95 (K): CB 34.008 34.008 33.923 0.085 RESID 95 (K): H 9.239 9.239 8.470 0.769 RESID 96 (D): N 112.040 112.040 114.736 -2.696 RESID 96 (D): HA 5.562 5.562 5.273 0.289 RESID 96 (D): CA 52.829 52.829 52.599 0.230 RESID 96 (D): CB 44.604 44.604 43.242 1.362 RESID 96 (D): H 7.412 7.412 7.651 -0.239 RESID 97 (T): N 109.540 109.540 114.659 -5.119 RESID 97 (T): HA 3.661 3.661 3.968 -0.307 RESID 97 (T): CA 65.947 65.947 67.165 -1.218 RESID 97 (T): CB 70.285 70.285 68.926 1.359 RESID 97 (T): H 7.250 7.250 8.235 -0.985 RESID 98 (K): N 121.102 121.102 122.551 -1.449 RESID 98 (K): HA 3.945 3.945 3.936 0.009 RESID 98 (K): CA 59.628 59.628 59.779 -0.151 RESID 98 (K): CB 31.927 31.927 32.018 -0.091 RESID 98 (K): H 7.868 7.868 8.267 -0.399 RESID 99 (E): N 119.228 119.228 118.803 0.425 RESID 99 (E): HA 4.077 4.077 4.030 0.047 RESID 99 (E): CA 59.795 59.795 59.210 0.585 RESID 99 (E): CB 30.246 30.246 29.558 0.688 RESID 99 (E): H 8.384 8.384 8.573 -0.189 RESID 100 (A): N 118.915 118.915 122.674 -3.759 RESID 100 (A): HA 4.386 4.386 4.063 0.323 RESID 100 (A): CA 55.396 55.396 55.078 0.318 RESID 100 (A): CB 19.759 19.759 18.518 1.241 RESID 100 (A): H 7.382 7.382 7.498 -0.116 RESID 101 (L): N 117.978 117.978 117.431 0.547 RESID 101 (L): HA 4.020 4.020 3.937 0.083 RESID 101 (L): CA 57.975 57.975 58.278 -0.303 RESID 101 (L): CB 41.493 41.493 41.366 0.127 RESID 101 (L): H 8.119 8.119 7.878 0.241 RESID 102 (D): N 120.478 120.478 120.229 0.249 RESID 102 (D): HA 4.367 4.367 4.386 -0.019 RESID 102 (D): CA 57.352 57.352 57.733 -0.381 RESID 102 (D): CB 39.722 39.722 40.831 -1.109 RESID 102 (D): H 8.679 8.679 7.910 0.769 RESID 103 (K): N 120.165 120.165 119.633 0.532 RESID 103 (K): HA 4.164 4.164 4.060 0.104 RESID 103 (K): CA 58.364 58.364 59.399 -1.035 RESID 103 (K): CB 31.532 31.532 32.464 -0.932 RESID 103 (K): H 8.207 8.207 7.842 0.365 RESID 104 (I): N 119.852 119.852 120.419 -0.567 RESID 104 (I): HA 3.810 3.810 3.819 -0.009 RESID 104 (I): CA 64.608 64.608 65.492 -0.884 RESID 104 (I): CB 37.434 37.434 38.189 -0.755 RESID 104 (I): H 8.163 8.163 7.713 0.450 RESID 105 (E): N 121.415 121.415 120.026 1.389 RESID 105 (E): HA 4.035 4.035 3.933 0.102 RESID 105 (E): CA 59.634 59.634 60.363 -0.729 RESID 105 (E): CB 32.756 32.756 29.248 3.508 RESID 105 (E): H 8.001 8.001 8.483 -0.482 RESID 106 (E): N 119.228 119.228 118.293 0.935 RESID 106 (E): HA 4.090 4.090 4.111 -0.021 RESID 106 (E): CA 59.267 59.267 59.780 -0.513 RESID 106 (E): CB 29.597 29.597 29.575 0.022 RESID 106 (E): H 8.031 8.031 8.265 -0.234 RESID 107 (E): N 118.915 118.915 119.295 -0.380 RESID 107 (E): HA 4.073 4.073 4.180 -0.107 RESID 107 (E): CA 59.341 59.341 58.993 0.348 RESID 107 (E): CB 29.870 29.870 29.361 0.509 RESID 107 (E): H 8.016 8.016 7.526 0.490 RESID 108 (Q): N 118.290 118.290 119.109 -0.819 RESID 108 (Q): HA 4.147 4.147 4.103 0.044 RESID 108 (Q): CA 58.407 58.407 58.675 -0.268 RESID 108 (Q): CB 28.845 28.845 28.590 0.255 RESID 108 (Q): H 8.252 8.252 8.345 -0.093 RESID 109 (N): N 118.290 118.290 117.614 0.676 RESID 109 (N): HA 4.617 4.617 4.396 0.221 RESID 109 (N): CA 54.882 54.882 56.697 -1.815 RESID 109 (N): CB 38.525 38.525 38.625 -0.100 RESID 109 (N): H 8.252 8.252 7.869 0.383 RESID 110 (K): N 120.478 120.478 118.818 1.660 RESID 110 (K): HA 4.230 4.230 4.043 0.187 RESID 110 (K): CA 58.311 58.311 59.512 -1.201 RESID 110 (K): CB 32.691 32.691 32.509 0.182 RESID 110 (K): H 8.031 8.031 7.490 0.541 RESID 111 (S): N 114.540 114.540 115.149 -0.609 RESID 111 (S): HA 4.368 4.368 4.157 0.211 RESID 111 (S): CA 59.764 59.764 61.317 -1.553 RESID 111 (S): CB 63.442 63.442 63.051 0.391 RESID 111 (S): H 8.031 8.031 7.799 0.232 RESID 112 (K): N 122.040 122.040 120.978 1.062 RESID 112 (K): HA 4.245 4.245 4.118 0.127 RESID 112 (K): CA 57.329 57.329 58.456 -1.127 RESID 112 (K): CB 32.775 32.775 32.346 0.429 RESID 112 (K): H 7.957 7.957 7.769 0.188 RESID 113 (K): N 120.790 120.790 119.344 1.446 RESID 113 (K): HA 4.150 4.150 4.152 -0.002 RESID 113 (K): CA 59.134 59.134 58.452 0.682 RESID 113 (K): CB 32.766 32.766 32.486 0.280 RESID 113 (K): H 8.016 8.016 7.582 0.434 RESID 114 (K): N 121.728 121.728 119.773 1.955 RESID 114 (K): HA 4.263 4.263 4.050 0.213 RESID 114 (K): CA 57.185 57.185 59.353 -2.168 RESID 114 (K): CB 32.857 32.857 32.515 0.342 RESID 114 (K): H 8.119 8.119 8.042 0.077 RESID 115 (A): N 124.228 124.228 120.010 4.218 RESID 115 (A): HA 4.268 4.268 4.155 0.113 RESID 115 (A): CA 53.035 53.035 54.601 -1.566 RESID 115 (A): CB 19.038 19.038 18.625 0.412 RESID 115 (A): H 8.178 8.178 7.565 0.613 RESID 116 (Q): N 119.228 119.228 115.983 3.245 RESID 116 (Q): HA 4.248 4.248 4.560 -0.312 RESID 116 (Q): CA 56.549 56.549 55.401 1.148 RESID 116 (Q): H 8.237 8.237 7.650 0.587 RESID 117 (Q): N 120.478 120.478 119.870 0.608 RESID 117 (Q): HA 4.269 4.269 4.370 -0.101 RESID 117 (Q): CA 56.324 56.324 57.210 -0.886 RESID 117 (Q): CB 29.606 29.606 29.124 0.482 RESID 117 (Q): H 8.266 8.266 7.770 0.496 RESID 118 (A): N 124.852 124.852 121.000 3.852 RESID 118 (A): HA 4.276 4.276 4.138 0.138 RESID 118 (A): CA 52.837 52.837 54.163 -1.326 RESID 118 (A): CB 19.062 19.062 18.947 0.115 RESID 118 (A): H 8.266 8.266 8.241 0.025 RESID 119 (A): N 122.978 122.978 120.355 2.623 RESID 119 (A): HA 4.294 4.294 4.353 -0.059 RESID 119 (A): CA 52.637 52.637 53.138 -0.501 RESID 119 (A): CB 19.201 19.201 19.179 0.022 RESID 119 (A): H 8.163 8.163 8.157 0.006 RESID 120 (A): N 122.665 122.665 120.551 2.114 RESID 120 (A): HA 4.277 4.277 4.319 -0.042 RESID 120 (A): CA 52.736 52.736 52.447 0.289 RESID 120 (A): CB 19.167 19.167 17.383 1.784 RESID 120 (A): H 8.163 8.163 7.684 0.479 RESID 121 (D): N 119.228 119.228 120.608 -1.380 RESID 121 (D): HA 4.682 4.682 4.626 0.056 RESID 121 (D): CA 54.264 54.264 54.620 -0.356 RESID 121 (D): CB 41.128 41.128 42.270 -1.142 RESID 121 (D): H 8.252 8.252 8.370 -0.118 RESID 122 (T): N 113.602 113.602 114.554 -0.952 RESID 122 (T): HA 4.358 4.358 3.983 0.375 RESID 122 (T): CA 61.971 61.971 63.322 -1.351 RESID 122 (T): CB 69.586 69.586 67.742 1.844 RESID 122 (T): H 8.075 8.075 7.905 0.170 RESID 123 (G): N 110.478 110.478 108.183 2.295 RESID 123 (G): CA 45.603 45.603 45.328 0.275 RESID 123 (G): H 8.414 8.414 8.351 0.063 RESID 124 (N): N 118.602 118.602 118.324 0.278 RESID 124 (N): HA 4.608 4.608 4.707 -0.099 RESID 124 (N): CA 54.733 54.733 52.351 2.382 RESID 124 (N): CB 38.538 38.538 40.908 -2.370 RESID 124 (N): H 8.266 8.266 8.476 -0.210 RESID 125 (N): N 119.228 119.228 118.946 0.282 RESID 125 (N): HA 4.724 4.724 4.987 -0.263 RESID 125 (N): CA 53.453 53.453 53.045 0.408 RESID 125 (N): CB 38.813 38.813 39.051 -0.238 RESID 125 (N): H 8.443 8.443 8.521 -0.078 RESID 126 (S): N 115.790 115.790 118.554 -2.764 RESID 126 (S): HA 4.388 4.388 4.500 -0.112 RESID 126 (S): CA 58.851 58.851 57.747 1.104 RESID 126 (S): CB 63.926 63.926 64.017 -0.091 RESID 126 (S): H 8.266 8.266 8.373 -0.107 RESID 127 (Q): N 121.728 121.728 120.777 0.951 RESID 127 (Q): HA 4.323 4.323 4.312 0.011 RESID 127 (Q): CA 56.223 56.223 55.623 0.600 RESID 127 (Q): CB 29.168 29.168 29.108 0.060 RESID 127 (Q): H 8.355 8.355 8.276 0.079 RESID 128 (V): N 119.852 119.852 122.411 -2.559 RESID 128 (V): HA 4.109 4.109 4.004 0.105 RESID 128 (V): CA 62.665 62.665 63.328 -0.663 RESID 128 (V): CB 32.769 32.769 32.439 0.330 RESID 128 (V): H 7.986 7.986 8.305 -0.319 RESID 129 (S): N 117.978 117.978 122.796 -4.818 RESID 129 (S): HA 4.136 4.136 4.344 -0.208 RESID 129 (S): CA 58.404 58.404 59.122 -0.718 RESID 129 (S): CB 63.755 63.755 63.625 0.130 RESID 129 (S): H 8.252 8.252 8.218 0.034 RESID 130 (Q): N 121.728 121.728 119.630 2.098 RESID 130 (Q): HA 4.355 4.355 4.820 -0.465 RESID 130 (Q): CA 56.150 56.150 54.833 1.317 RESID 130 (Q): CB 29.373 29.373 30.960 -1.587 RESID 130 (Q): H 8.355 8.355 8.532 -0.177 RESID 131 (N): N 118.290 118.290 117.545 0.745 RESID 131 (N): HA 4.632 4.632 5.024 -0.392 RESID 131 (N): CA 53.568 53.568 52.769 0.799 RESID 131 (N): H 8.252 8.252 8.531 -0.279 N HA C CA CB H RESID 4 (R): 0.023 -0.299 ----- 0.518 -1.492 0.311 RESID 5 (A): 0.685 -0.071 ----- -0.018 0.456 -0.125 RESID 6 (S): -5.322 -0.099 ----- 0.461 1.722 -0.875 RESID 7 (V): -0.947 -0.217 ----- 1.359 -0.383 0.426 RESID 8 (L): -0.349 0.030 ----- -0.556 -0.478 -0.230 RESID 9 (S): -0.670 0.076 ----- -0.190 0.659 0.322 RESID 10 (G): 0.788 ----- ----- 0.603 ----- 0.296 RESID 11 (G): 1.251 ----- ----- 0.277 ----- 0.974 RESID 12 (E): -1.891 -0.048 ----- 0.299 1.811 0.182 RESID 13 (L): -0.361 0.037 ----- -0.262 -0.877 0.027 RESID 14 (D): -2.905 0.088 ----- -0.555 0.529 -0.236 RESID 15 (K): -4.595 -0.092 ----- -0.923 0.052 -0.523 RESID 16 (W): 0.516 -0.133 ----- -0.322 1.510 0.478 RESID 17 (E): 11.027 0.352 ----- -2.001 0.259 -0.723 RESID 18 (K): -3.243 0.311 ----- -2.228 0.664 0.098 RESID 19 (I): 3.144 -0.499 ----- -0.437 0.472 -0.486 RESID 20 (R): 1.290 0.018 ----- 1.125 -0.073 -0.274 RESID 21 (L): 0.142 -0.260 ----- 1.371 -0.313 -0.118 RESID 22 (R): 5.076 0.226 ----- -1.042 -0.511 1.487 RESID 23 (P): ----- -0.187 ----- -0.727 -0.722 ----- RESID 24 (G): 6.468 ----- ----- 1.490 ----- 1.214 RESID 25 (G): 0.758 ----- ----- 0.163 ----- 0.834 RESID 26 (K): -0.389 -0.134 ----- 0.671 0.287 0.528 RESID 27 (K): -5.252 0.220 ----- 0.535 2.285 -0.231 RESID 28 (Q): 0.692 0.650 ----- -1.207 4.196 0.205 RESID 29 (Y): 0.141 -0.709 ----- 1.127 -2.168 -0.455 RESID 30 (K): -2.698 0.290 ----- -1.377 2.460 1.510 RESID 31 (L): 4.265 0.119 ----- 1.075 -0.788 1.187 RESID 32 (K): -4.166 0.206 ----- -0.142 -0.336 -0.185 RESID 33 (H): 2.787 -0.110 ----- 3.436 2.193 0.234 RESID 34 (I): -1.307 -0.136 ----- -0.980 -0.744 0.361 RESID 35 (V): 2.841 -0.253 ----- 0.264 0.667 -0.857 RESID 36 (W): -2.448 -0.002 ----- 0.018 -0.892 0.800 RESID 37 (A): 0.428 -0.102 ----- -0.015 -0.557 0.091 RESID 38 (S): -2.410 -0.135 ----- 1.204 -0.020 0.504 RESID 39 (R): -1.509 0.096 ----- -0.673 -0.232 -0.032 RESID 40 (E): 1.752 0.067 ----- -0.746 0.983 0.750 RESID 41 (L): -2.835 -0.060 ----- 0.115 -1.641 -0.180 RESID 42 (E): -0.768 0.026 ----- 0.353 0.538 0.001 RESID 43 (R): 0.979 0.011 ----- 0.736 -0.229 0.386 RESID 44 (F): -0.512 -0.010 ----- 0.522 1.054 -0.108 RESID 45 (A): -0.367 0.084 ----- 0.142 -0.561 0.333 RESID 46 (V): 1.015 -0.066 ----- -0.222 -0.141 0.143 RESID 47 (N): -1.008 -0.093 ----- -1.066 0.687 -0.459 RESID 48 (P): ----- -0.185 ----- 0.070 -0.262 ----- RESID 49 (G): 1.526 ----- ----- 1.413 ----- 0.366 RESID 50 (L): 1.548 -0.452 ----- 3.054 0.180 0.479 RESID 51 (L): -4.706 -0.311 ----- 1.059 -1.371 0.029 RESID 52 (E): -3.667 -0.167 ----- 2.025 1.705 -0.509 RESID 53 (T): 12.420 -0.055 ----- -2.103 1.128 -0.176 RESID 54 (S): -2.940 -0.254 ----- 1.086 -0.328 0.400 RESID 55 (E): 0.103 -0.253 ----- 1.097 -0.618 0.499 RESID 56 (G): 2.104 ----- ----- 0.572 ----- 0.268 RESID 57 (C): -0.806 -0.214 ----- 1.760 19.902 -0.256 RESID 58 (R): -0.236 0.044 ----- 0.956 -0.343 0.909 RESID 59 (Q): 0.493 0.011 ----- 0.422 -0.367 0.213 RESID 60 (I): 1.791 -0.106 ----- 0.504 0.128 0.024 RESID 61 (L): 0.571 -0.378 ----- 1.447 -0.277 0.916 RESID 62 (G): -3.157 ----- ----- 0.310 ----- 0.105 RESID 63 (Q): -0.260 -0.129 ----- 0.383 0.160 0.165 RESID 64 (L): -3.037 0.281 ----- -0.789 2.470 0.255 RESID 65 (Q): -0.298 0.052 ----- 1.258 -0.480 -0.011 RESID 66 (P): ----- 0.053 ----- 1.102 0.008 ----- RESID 67 (S): -2.756 0.185 ----- -0.903 0.893 0.436 RESID 68 (L): -0.163 0.012 ----- 0.055 0.268 -0.233 RESID 69 (Q): -2.221 0.060 ----- 0.168 -0.171 -0.289 RESID 70 (T): -6.355 -0.001 ----- -0.115 0.591 -0.033 RESID 71 (G): -0.204 ----- ----- 1.458 ----- 0.220 RESID 72 (S): 0.670 -0.179 ----- 0.227 -1.150 -0.085 RESID 73 (E): 4.736 0.038 ----- -0.342 -0.026 0.181 RESID 74 (E): 0.476 -0.084 ----- 1.475 -0.333 0.903 RESID 75 (L): 0.885 0.132 ----- -0.052 -0.826 -0.212 RESID 76 (R): -0.378 -0.079 ----- -0.346 -0.837 -0.093 RESID 77 (S): -1.836 0.135 ----- 0.705 -0.180 0.851 RESID 78 (L): 2.718 0.129 ----- 0.595 0.023 0.645 RESID 79 (Y): 0.319 -0.395 ----- 1.135 0.792 0.106 RESID 80 (N): -0.372 -0.250 ----- -0.525 -0.293 0.204 RESID 81 (T): -3.205 -0.356 ----- 0.272 -0.074 -0.012 RESID 82 (I): 0.043 -0.098 ----- -1.097 -0.919 -0.574 RESID 83 (A): 2.098 -0.030 ----- 0.620 -0.014 1.477 RESID 84 (V): -1.590 -0.198 ----- 1.141 -0.594 0.298 RESID 85 (L): 1.341 -0.160 ----- 0.834 0.418 0.045 RESID 86 (Y): -1.774 -0.077 ----- 1.672 0.475 1.003 RESID 87 (C): -0.190 0.153 ----- 1.785 19.264 -0.813 RESID 88 (V): 0.661 -0.007 ----- 0.910 0.492 1.128 RESID 89 (H): 3.734 0.356 ----- 0.449 -0.037 1.550 RESID 90 (Q): -1.175 0.118 ----- 0.634 2.158 0.672 RESID 91 (R): -0.456 0.095 ----- 0.056 -0.869 0.268 RESID 92 (I): 0.022 -0.224 ----- 0.440 -0.862 0.284 RESID 93 (D): 2.827 -0.382 ----- 2.387 -0.749 0.003 RESID 94 (V): -4.625 0.174 ----- -1.524 1.230 -0.353 RESID 95 (K): 0.308 -0.107 ----- -0.467 0.085 0.769 RESID 96 (D): -2.696 0.289 ----- 0.230 1.362 -0.239 RESID 97 (T): -5.119 -0.307 ----- -1.218 1.359 -0.985 RESID 98 (K): -1.449 0.009 ----- -0.151 -0.091 -0.399 RESID 99 (E): 0.425 0.047 ----- 0.585 0.688 -0.189 RESID 100 (A): -3.759 0.323 ----- 0.318 1.241 -0.116 RESID 101 (L): 0.547 0.083 ----- -0.303 0.127 0.241 RESID 102 (D): 0.249 -0.019 ----- -0.381 -1.109 0.769 RESID 103 (K): 0.532 0.104 ----- -1.035 -0.932 0.365 RESID 104 (I): -0.567 -0.009 ----- -0.884 -0.755 0.450 RESID 105 (E): 1.389 0.102 ----- -0.729 3.508 -0.482 RESID 106 (E): 0.935 -0.021 ----- -0.513 0.022 -0.234 RESID 107 (E): -0.380 -0.107 ----- 0.348 0.509 0.490 RESID 108 (Q): -0.819 0.044 ----- -0.268 0.255 -0.093 RESID 109 (N): 0.676 0.221 ----- -1.815 -0.100 0.383 RESID 110 (K): 1.660 0.187 ----- -1.201 0.182 0.541 RESID 111 (S): -0.609 0.211 ----- -1.553 0.391 0.232 RESID 112 (K): 1.062 0.127 ----- -1.127 0.429 0.188 RESID 113 (K): 1.446 -0.002 ----- 0.682 0.280 0.434 RESID 114 (K): 1.955 0.213 ----- -2.168 0.342 0.077 RESID 115 (A): 4.218 0.113 ----- -1.566 0.412 0.613 RESID 116 (Q): 3.245 -0.312 ----- 1.148 ----- 0.587 RESID 117 (Q): 0.608 -0.101 ----- -0.886 0.482 0.496 RESID 118 (A): 3.852 0.138 ----- -1.326 0.115 0.025 RESID 119 (A): 2.623 -0.059 ----- -0.501 0.022 0.006 RESID 120 (A): 2.114 -0.042 ----- 0.289 1.784 0.479 RESID 121 (D): -1.380 0.056 ----- -0.356 -1.142 -0.118 RESID 122 (T): -0.952 0.375 ----- -1.351 1.844 0.170 RESID 123 (G): 2.295 ----- ----- 0.275 ----- 0.063 RESID 124 (N): 0.278 -0.099 ----- 2.382 -2.370 -0.210 RESID 125 (N): 0.282 -0.263 ----- 0.408 -0.238 -0.078 RESID 126 (S): -2.764 -0.112 ----- 1.104 -0.091 -0.107 RESID 127 (Q): 0.951 0.011 ----- 0.600 0.060 0.079 RESID 128 (V): -2.559 0.105 ----- -0.663 0.330 -0.319 RESID 129 (S): -4.818 -0.208 ----- -0.718 0.130 0.034 RESID 130 (Q): 2.098 -0.465 ----- 1.317 -1.587 -0.177 RESID 131 (N): 0.745 -0.392 ----- 0.799 ----- -0.279 DATA CS_STAT_INFO N RMS: 2.752 ppm Count: 126 Average Difference: -0.015 +/- 2.763 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 138 Average Difference: 0.021 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.057 ppm Count: 129 Average Difference: -0.152 +/- 1.050 ppm DATA CS_STAT_INFO CB RMS: 2.765 ppm Count: 118 Average Difference: -0.471 +/- 2.736 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 126 Average Difference: -0.176 +/- 0.500 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.842 123.842 123.880 -0.038 RESID 3 (A): HA 4.328 4.328 5.161 -0.833 RESID 3 (A): CA 52.537 52.537 51.647 0.890 RESID 3 (A): CB 17.251 17.251 20.445 -3.195 RESID 3 (A): H 8.183 8.183 8.470 -0.287 RESID 4 (R): N 120.165 120.165 119.984 0.181 RESID 4 (R): HA 4.256 4.256 4.534 -0.278 RESID 4 (R): CA 55.965 55.965 56.475 -0.510 RESID 4 (R): CB 30.961 30.961 31.389 -0.428 RESID 4 (R): H 8.429 8.429 8.622 -0.193 RESID 5 (A): N 125.165 125.165 123.077 2.088 RESID 5 (A): HA 4.282 4.282 4.116 0.166 RESID 5 (A): CA 52.371 52.371 52.968 -0.598 RESID 5 (A): CB 19.672 19.672 18.002 1.671 RESID 5 (A): H 8.370 8.370 8.577 -0.207 RESID 6 (S): N 114.540 114.540 112.990 1.550 RESID 6 (S): HA 4.479 4.479 4.563 -0.084 RESID 6 (S): CA 57.804 57.804 56.833 0.971 RESID 6 (S): CB 64.034 64.034 65.272 -1.238 RESID 6 (S): H 8.134 8.134 7.900 0.234 RESID 7 (V): N 121.415 121.415 119.533 1.882 RESID 7 (V): HA 3.617 3.617 4.200 -0.583 RESID 7 (V): CA 65.711 65.711 63.215 2.495 RESID 7 (V): CB 31.936 31.936 32.013 -0.077 RESID 7 (V): H 8.119 8.119 8.260 -0.141 RESID 8 (L): N 115.478 115.478 120.741 -5.263 RESID 8 (L): HA 4.914 4.914 4.728 0.186 RESID 8 (L): CA 52.475 52.475 53.520 -1.045 RESID 8 (L): CB 44.314 44.314 42.499 1.815 RESID 8 (L): H 7.382 7.382 7.602 -0.220 RESID 9 (S): N 118.290 118.290 120.032 -1.742 RESID 9 (S): HA 4.606 4.606 4.514 0.092 RESID 9 (S): CA 57.197 57.197 57.604 -0.407 RESID 9 (S): CB 65.426 65.426 65.294 0.132 RESID 9 (S): H 9.166 9.166 8.915 0.251 RESID 10 (G): N 109.228 109.228 108.732 0.496 RESID 10 (G): CA 47.674 47.674 46.958 0.716 RESID 10 (G): H 8.959 8.959 8.728 0.231 RESID 11 (G): N 111.102 111.102 110.010 1.092 RESID 11 (G): CA 46.661 46.661 46.497 0.164 RESID 11 (G): H 8.782 8.782 7.779 1.003 RESID 12 (E): N 120.165 120.165 122.349 -2.184 RESID 12 (E): HA 3.950 3.950 3.935 0.015 RESID 12 (E): CA 59.096 59.096 58.901 0.195 RESID 12 (E): CB 31.290 31.290 29.447 1.843 RESID 12 (E): H 7.751 7.751 7.472 0.279 RESID 13 (L): N 121.415 121.415 120.954 0.461 RESID 13 (L): HA 4.108 4.108 3.949 0.159 RESID 13 (L): CA 58.062 58.062 57.934 0.127 RESID 13 (L): CB 40.936 40.936 41.929 -0.993 RESID 13 (L): H 8.340 8.340 8.610 -0.270 RESID 14 (D): N 116.415 116.415 119.565 -3.150 RESID 14 (D): HA 4.393 4.393 4.367 0.026 RESID 14 (D): CA 57.136 57.136 57.706 -0.570 RESID 14 (D): CB 41.086 41.086 40.902 0.184 RESID 14 (D): H 7.574 7.574 7.668 -0.094 RESID 15 (K): N 115.478 115.478 119.959 -4.481 RESID 15 (K): HA 4.046 4.046 4.059 -0.013 RESID 15 (K): CA 58.402 58.402 59.243 -0.841 RESID 15 (K): CB 32.359 32.359 32.341 0.018 RESID 15 (K): H 7.117 7.117 7.456 -0.339 RESID 16 (W): N 121.693 121.693 121.411 0.282 RESID 16 (W): HA 4.025 4.025 4.090 -0.065 RESID 16 (W): CA 60.286 60.286 60.946 -0.660 RESID 16 (W): CB 31.113 31.113 29.433 1.680 RESID 16 (W): H 8.646 8.646 8.632 0.014 RESID 17 (E): N 127.710 127.710 115.845 11.865 RESID 17 (E): HA 4.691 4.691 4.379 0.312 RESID 17 (E): CA 56.769 56.769 58.799 -2.030 RESID 17 (E): CB 29.745 29.745 29.495 0.250 RESID 17 (E): H 7.571 7.571 7.958 -0.387 RESID 18 (K): N 115.790 115.790 118.491 -2.701 RESID 18 (K): HA 4.497 4.497 4.176 0.321 RESID 18 (K): CA 55.569 55.569 56.644 -1.075 RESID 18 (K): CB 33.939 33.939 33.213 0.726 RESID 18 (K): H 7.456 7.456 7.494 -0.038 RESID 19 (I): N 124.228 124.228 120.129 4.099 RESID 19 (I): HA 3.557 3.557 3.730 -0.173 RESID 19 (I): CA 63.120 63.120 63.447 -0.327 RESID 19 (I): CB 38.182 38.182 37.432 0.750 RESID 19 (I): H 7.633 7.633 8.004 -0.371 RESID 20 (R): N 125.790 125.790 124.544 1.246 RESID 20 (R): HA 4.428 4.428 4.537 -0.109 RESID 20 (R): CA 56.495 56.495 55.087 1.408 RESID 20 (R): CB 31.537 31.537 31.628 -0.091 RESID 20 (R): H 8.031 8.031 8.476 -0.445 RESID 21 (L): N 120.165 120.165 120.298 -0.133 RESID 21 (L): HA 3.431 3.431 4.006 -0.575 RESID 21 (L): CA 58.235 58.235 56.852 1.383 RESID 21 (L): CB 41.554 41.554 42.223 -0.669 RESID 21 (L): H 7.810 7.810 7.808 0.002 RESID 22 (R): N 119.540 119.540 116.782 2.758 RESID 22 (R): HA 4.845 4.845 4.603 0.242 RESID 22 (R): CA 52.844 52.844 53.863 -1.019 RESID 22 (R): CB 31.617 31.617 30.728 0.889 RESID 22 (R): H 8.974 8.974 7.742 1.232 RESID 23 (P): HA 4.360 4.360 4.557 -0.197 RESID 23 (P): CA 63.436 63.436 64.729 -1.293 RESID 23 (P): CB 31.565 31.565 32.232 -0.667 RESID 24 (G): N 112.665 112.665 107.905 4.760 RESID 24 (G): CA 45.805 45.805 44.905 0.900 RESID 24 (G): H 9.138 9.138 8.243 0.895 RESID 25 (G): N 107.978 107.978 108.158 -0.180 RESID 25 (G): CA 44.572 44.572 45.168 -0.596 RESID 25 (G): H 8.134 8.134 7.808 0.326 RESID 26 (K): N 117.665 117.665 119.243 -1.578 RESID 26 (K): HA 4.264 4.264 4.517 -0.253 RESID 26 (K): CA 56.853 56.853 56.195 0.658 RESID 26 (K): CB 34.056 34.056 32.870 1.186 RESID 26 (K): H 8.665 8.665 8.442 0.223 RESID 27 (K): N 117.925 117.925 119.551 -1.626 RESID 27 (K): HA 4.311 4.311 4.540 -0.229 RESID 27 (K): CA 57.211 57.211 55.370 1.841 RESID 27 (K): CB 33.878 33.878 34.539 -0.661 RESID 27 (K): H 7.817 7.817 7.834 -0.017 RESID 28 (Q): N 122.978 122.978 119.810 3.168 RESID 28 (Q): HA 4.816 4.816 4.428 0.388 RESID 28 (Q): CA 54.473 54.473 54.738 -0.265 RESID 28 (Q): CB 34.054 34.054 31.050 3.004 RESID 28 (Q): H 8.458 8.458 8.305 0.153 RESID 29 (Y): N 119.540 119.540 119.703 -0.163 RESID 29 (Y): HA 3.732 3.732 4.491 -0.759 RESID 29 (Y): CA 61.010 61.010 58.990 2.020 RESID 29 (Y): CB 37.216 37.216 39.517 -2.300 RESID 29 (Y): H 7.824 7.824 8.601 -0.777 RESID 30 (K): N 117.978 117.978 120.198 -2.220 RESID 30 (K): HA 5.216 5.216 4.865 0.351 RESID 30 (K): CA 54.065 54.065 54.745 -0.680 RESID 30 (K): CB 38.588 38.588 36.319 2.269 RESID 30 (K): H 10.610 10.610 9.246 1.364 RESID 31 (L): N 128.602 128.602 124.039 4.563 RESID 31 (L): HA 4.181 4.181 4.136 0.045 RESID 31 (L): CA 59.234 59.234 58.178 1.056 RESID 31 (L): CB 41.002 41.002 41.186 -0.184 RESID 31 (L): H 9.991 9.991 9.176 0.815 RESID 32 (K): N 115.165 115.165 118.642 -3.477 RESID 32 (K): HA 4.145 4.145 3.971 0.174 RESID 32 (K): CA 59.097 59.097 59.213 -0.116 RESID 32 (K): CB 31.559 31.559 31.796 -0.237 RESID 32 (K): H 8.399 8.399 8.680 -0.281 RESID 33 (H): N 119.540 119.540 117.179 2.361 RESID 33 (H): HA 4.604 4.604 4.720 -0.116 RESID 33 (H): CA 62.891 62.891 59.657 3.233 RESID 33 (H): CB 32.784 32.784 30.495 2.289 RESID 33 (H): H 8.193 8.193 7.976 0.217 RESID 34 (I): N 119.540 119.540 120.965 -1.425 RESID 34 (I): HA 3.794 3.794 3.904 -0.110 RESID 34 (I): CA 63.848 63.848 64.859 -1.011 RESID 34 (I): CB 36.979 36.979 37.624 -0.645 RESID 34 (I): H 7.898 7.898 7.480 0.418 RESID 35 (V): N 122.040 122.040 118.426 3.614 RESID 35 (V): HA 3.612 3.612 3.827 -0.215 RESID 35 (V): CA 66.746 66.746 66.701 0.045 RESID 35 (V): CB 32.142 32.142 31.381 0.761 RESID 35 (V): H 7.706 7.706 8.664 -0.958 RESID 36 (W): N 119.986 119.986 122.748 -2.762 RESID 36 (W): HA 4.233 4.233 4.322 -0.089 RESID 36 (W): CA 62.110 62.110 61.855 0.255 RESID 36 (W): CB 28.412 28.412 29.355 -0.943 RESID 36 (W): H 8.452 8.452 7.906 0.546 RESID 37 (A): N 120.478 120.478 121.039 -0.561 RESID 37 (A): HA 3.392 3.392 3.742 -0.350 RESID 37 (A): CA 55.137 55.137 55.021 0.116 RESID 37 (A): CB 17.430 17.430 18.412 -0.982 RESID 37 (A): H 8.311 8.311 8.374 -0.063 RESID 38 (S): N 111.415 111.415 114.871 -3.456 RESID 38 (S): HA 3.906 3.906 4.075 -0.169 RESID 38 (S): CA 62.801 62.801 62.715 0.086 RESID 38 (S): CB 62.829 62.829 62.965 -0.136 RESID 38 (S): H 8.259 8.259 7.680 0.579 RESID 39 (R): N 119.852 119.852 120.787 -0.935 RESID 39 (R): HA 4.146 4.146 3.972 0.174 RESID 39 (R): CA 58.410 58.410 59.178 -0.768 RESID 39 (R): CB 30.008 30.008 30.098 -0.090 RESID 39 (R): H 7.559 7.559 7.628 -0.069 RESID 40 (E): N 121.102 121.102 118.918 2.184 RESID 40 (E): HA 3.787 3.787 3.981 -0.194 RESID 40 (E): CA 58.281 58.281 58.359 -0.078 RESID 40 (E): CB 29.674 29.674 28.774 0.900 RESID 40 (E): H 8.222 8.222 7.594 0.628 RESID 41 (L): N 117.040 117.040 120.924 -3.884 RESID 41 (L): HA 3.960 3.960 4.076 -0.116 RESID 41 (L): CA 58.297 58.297 57.992 0.305 RESID 41 (L): CB 40.180 40.180 41.907 -1.727 RESID 41 (L): H 8.016 8.016 7.916 0.100 RESID 42 (E): N 117.352 117.352 118.225 -0.873 RESID 42 (E): HA 4.127 4.127 4.046 0.081 RESID 42 (E): CA 59.571 59.571 59.337 0.235 RESID 42 (E): CB 29.665 29.665 29.067 0.598 RESID 42 (E): H 7.559 7.559 8.000 -0.441 RESID 43 (R): N 119.540 119.540 118.602 0.938 RESID 43 (R): HA 4.027 4.027 4.055 -0.028 RESID 43 (R): CA 58.601 58.601 58.359 0.242 RESID 43 (R): CB 29.665 29.665 30.260 -0.595 RESID 43 (R): H 7.647 7.647 7.280 0.367 RESID 44 (F): N 117.665 117.665 118.542 -0.877 RESID 44 (F): HA 4.616 4.616 4.602 0.014 RESID 44 (F): CA 57.425 57.425 57.260 0.165 RESID 44 (F): CB 39.154 39.154 38.412 0.742 RESID 44 (F): H 7.529 7.529 7.754 -0.225 RESID 45 (A): N 118.915 118.915 120.093 -1.178 RESID 45 (A): HA 4.015 4.015 3.947 0.068 RESID 45 (A): CA 53.414 53.414 53.379 0.035 RESID 45 (A): CB 16.281 16.281 16.997 -0.716 RESID 45 (A): H 7.928 7.928 7.722 0.206 RESID 46 (V): N 119.540 119.540 118.587 0.953 RESID 46 (V): HA 4.095 4.095 4.147 -0.052 RESID 46 (V): CA 60.789 60.789 61.239 -0.450 RESID 46 (V): CB 33.420 33.420 32.654 0.766 RESID 46 (V): H 7.765 7.765 7.701 0.064 RESID 47 (N): N 125.790 125.790 127.342 -1.552 RESID 47 (N): HA 4.646 4.646 4.769 -0.123 RESID 47 (N): CA 50.997 50.997 53.117 -2.120 RESID 47 (N): CB 39.086 39.086 38.890 0.196 RESID 47 (N): H 8.399 8.399 8.890 -0.491 RESID 48 (P): HA 4.222 4.222 4.427 -0.205 RESID 48 (P): CA 64.314 64.314 64.660 -0.346 RESID 48 (P): CB 31.740 31.740 31.822 -0.082 RESID 49 (G): N 108.290 108.290 107.402 0.888 RESID 49 (G): CA 46.530 46.530 46.075 0.455 RESID 49 (G): H 8.620 8.620 8.362 0.258 RESID 50 (L): N 121.728 121.728 119.670 2.058 RESID 50 (L): HA 4.137 4.137 4.254 -0.117 RESID 50 (L): CA 57.299 57.299 56.024 1.275 RESID 50 (L): CB 41.563 41.563 42.125 -0.562 RESID 50 (L): H 7.765 7.765 7.351 0.414 RESID 51 (L): N 112.040 112.040 117.494 -5.454 RESID 51 (L): HA 4.226 4.226 4.216 0.010 RESID 51 (L): CA 56.507 56.507 56.538 -0.032 RESID 51 (L): CB 42.490 42.490 42.465 0.025 RESID 51 (L): H 7.412 7.412 7.465 -0.053 RESID 52 (E): N 114.540 114.540 114.342 0.198 RESID 52 (E): HA 4.055 4.055 4.436 -0.381 RESID 52 (E): CA 58.384 58.384 55.632 2.752 RESID 52 (E): CB 31.058 31.058 29.146 1.912 RESID 52 (E): H 7.500 7.500 7.429 0.071 RESID 53 (T): N 122.978 122.978 114.671 8.307 RESID 53 (T): HA 4.402 4.402 4.308 0.094 RESID 53 (T): CA 58.306 58.306 60.525 -2.219 RESID 53 (T): CB 73.222 73.222 70.957 2.265 RESID 53 (T): H 7.235 7.235 7.266 -0.031 RESID 54 (S): N 119.228 119.228 124.461 -5.233 RESID 54 (S): HA 4.043 4.043 4.199 -0.156 RESID 54 (S): CA 62.657 62.657 60.872 1.785 RESID 54 (S): CB 62.562 62.562 63.073 -0.511 RESID 54 (S): H 9.313 9.313 8.738 0.575 RESID 55 (E): N 121.233 121.233 121.217 0.016 RESID 55 (E): HA 4.069 4.069 4.383 -0.314 RESID 55 (E): CA 59.675 59.675 57.800 1.875 RESID 55 (E): CB 28.999 28.999 30.064 -1.065 RESID 55 (E): H 8.975 8.975 7.596 1.379 RESID 56 (G): N 110.790 110.790 107.821 2.969 RESID 56 (G): CA 47.866 47.866 46.974 0.893 RESID 56 (G): H 8.517 8.517 8.155 0.362 RESID 57 (C): N 118.602 118.602 119.747 -1.145 RESID 57 (C): HA 4.024 4.024 4.227 -0.203 RESID 57 (C): CA 64.602 64.602 63.727 0.875 RESID 57 (C): CB 47.795 47.795 28.034 19.761 RESID 57 (C): H 8.134 8.134 8.015 0.119 RESID 58 (R): N 119.540 119.540 119.597 -0.057 RESID 58 (R): HA 3.550 3.550 3.810 -0.260 RESID 58 (R): CA 59.707 59.707 59.602 0.105 RESID 58 (R): CB 29.449 29.449 29.931 -0.482 RESID 58 (R): H 8.488 8.488 7.798 0.690 RESID 59 (Q): N 119.852 119.852 117.707 2.145 RESID 59 (Q): HA 4.052 4.052 4.109 -0.057 RESID 59 (Q): CA 59.400 59.400 58.680 0.720 RESID 59 (Q): CB 28.234 28.234 28.575 -0.341 RESID 59 (Q): H 8.016 8.016 7.605 0.411 RESID 60 (I): N 120.790 120.790 120.755 0.035 RESID 60 (I): HA 3.612 3.612 3.696 -0.084 RESID 60 (I): CA 65.651 65.651 64.979 0.672 RESID 60 (I): CB 37.850 37.850 37.919 -0.069 RESID 60 (I): H 8.163 8.163 7.853 0.310 RESID 61 (L): N 118.915 118.915 118.996 -0.081 RESID 61 (L): HA 3.895 3.895 4.108 -0.213 RESID 61 (L): CA 58.654 58.654 57.856 0.798 RESID 61 (L): CB 40.776 40.776 40.860 -0.084 RESID 61 (L): H 8.370 8.370 7.697 0.673 RESID 62 (G): N 104.332 104.332 105.247 -0.915 RESID 62 (G): CA 47.184 47.184 46.394 0.790 RESID 62 (G): H 7.883 7.883 7.769 0.114 RESID 63 (Q): N 119.852 119.852 118.955 0.897 RESID 63 (Q): HA 4.148 4.148 4.337 -0.189 RESID 63 (Q): CA 57.873 57.873 56.761 1.112 RESID 63 (Q): CB 29.115 29.115 29.613 -0.498 RESID 63 (Q): H 7.795 7.795 7.806 -0.011 RESID 64 (L): N 117.040 117.040 120.714 -3.674 RESID 64 (L): HA 4.258 4.258 4.034 0.224 RESID 64 (L): CA 56.183 56.183 56.872 -0.689 RESID 64 (L): CB 44.198 44.198 42.152 2.046 RESID 64 (L): H 8.252 8.252 8.526 -0.274 RESID 65 (Q): N 118.915 118.915 119.641 -0.726 RESID 65 (Q): HA 3.779 3.779 3.704 0.075 RESID 65 (Q): CA 61.547 61.547 60.935 0.612 RESID 65 (Q): CB 25.864 25.864 26.870 -1.006 RESID 65 (Q): H 8.104 8.104 8.201 -0.097 RESID 66 (P): HA 4.383 4.383 4.320 0.063 RESID 66 (P): CA 65.917 65.917 64.847 1.070 RESID 66 (P): CB 31.099 31.099 30.981 0.118 RESID 67 (S): N 111.415 111.415 114.610 -3.195 RESID 67 (S): HA 4.493 4.493 4.352 0.141 RESID 67 (S): CA 59.696 59.696 59.370 0.327 RESID 67 (S): CB 64.031 64.031 62.647 1.385 RESID 67 (S): H 7.824 7.824 7.388 0.436 RESID 68 (L): N 121.102 121.102 120.716 0.386 RESID 68 (L): HA 3.816 3.816 3.838 -0.022 RESID 68 (L): CA 57.948 57.948 57.920 0.028 RESID 68 (L): CB 41.769 41.769 41.641 0.128 RESID 68 (L): H 7.647 7.647 7.791 -0.144 RESID 69 (Q): N 116.415 116.415 115.441 0.974 RESID 69 (Q): HA 4.069 4.069 4.139 -0.070 RESID 69 (Q): CA 58.470 58.470 57.620 0.850 RESID 69 (Q): CB 28.428 28.428 29.263 -0.835 RESID 69 (Q): H 8.060 8.060 7.826 0.234 RESID 70 (T): N 106.728 106.728 114.378 -7.650 RESID 70 (T): HA 4.481 4.481 4.047 0.434 RESID 70 (T): CA 61.291 61.291 64.589 -3.298 RESID 70 (T): CB 69.415 69.415 69.217 0.198 RESID 70 (T): H 7.515 7.515 7.676 -0.161 RESID 71 (G): N 109.540 109.540 109.346 0.194 RESID 71 (G): CA 45.553 45.553 44.247 1.306 RESID 71 (G): H 7.692 7.692 8.038 -0.346 RESID 72 (S): N 114.540 114.540 113.061 1.479 RESID 72 (S): HA 4.625 4.625 4.566 0.059 RESID 72 (S): CA 57.319 57.319 58.015 -0.696 RESID 72 (S): CB 64.599 64.599 64.430 0.169 RESID 72 (S): H 8.045 8.045 7.999 0.046 RESID 73 (E): N 124.228 124.228 118.506 5.722 RESID 73 (E): HA 4.087 4.087 4.090 -0.003 RESID 73 (E): CA 59.380 59.380 58.190 1.190 RESID 73 (E): CB 29.302 29.302 28.735 0.567 RESID 73 (E): H 9.092 9.092 8.724 0.368 RESID 74 (E): N 120.165 120.165 116.368 3.797 RESID 74 (E): HA 4.258 4.258 4.475 -0.217 RESID 74 (E): CA 60.306 60.306 57.170 3.135 RESID 74 (E): CB 29.462 29.462 30.114 -0.652 RESID 74 (E): H 8.665 8.665 8.289 0.376 RESID 75 (L): N 121.415 121.415 116.526 4.889 RESID 75 (L): HA 4.183 4.183 4.858 -0.675 RESID 75 (L): CA 57.932 57.932 55.596 2.336 RESID 75 (L): CB 41.178 41.178 42.230 -1.052 RESID 75 (L): H 7.765 7.765 8.174 -0.409 RESID 76 (R): N 119.228 119.228 121.331 -2.103 RESID 76 (R): HA 3.933 3.933 4.018 -0.085 RESID 76 (R): CA 59.682 59.682 60.086 -0.404 RESID 76 (R): CB 29.197 29.197 29.508 -0.311 RESID 76 (R): H 7.868 7.868 8.814 -0.946 RESID 77 (S): N 114.228 114.228 115.009 -0.781 RESID 77 (S): HA 4.263 4.263 4.354 -0.091 RESID 77 (S): CA 62.668 62.668 61.217 1.451 RESID 77 (S): CB 62.849 62.849 62.827 0.022 RESID 77 (S): H 8.576 8.576 8.448 0.128 RESID 78 (L): N 125.790 125.790 123.623 2.167 RESID 78 (L): HA 4.421 4.421 4.333 0.088 RESID 78 (L): CA 58.962 58.962 58.084 0.878 RESID 78 (L): CB 41.918 41.918 41.157 0.761 RESID 78 (L): H 8.458 8.458 7.560 0.898 RESID 79 (Y): N 119.852 119.852 119.548 0.304 RESID 79 (Y): HA 3.661 3.661 3.994 -0.333 RESID 79 (Y): CA 62.802 62.802 62.107 0.695 RESID 79 (Y): CB 39.194 39.194 38.243 0.951 RESID 79 (Y): H 8.694 8.694 8.645 0.049 RESID 80 (N): N 117.040 117.040 116.930 0.110 RESID 80 (N): HA 4.284 4.284 4.513 -0.229 RESID 80 (N): CA 55.787 55.787 56.106 -0.320 RESID 80 (N): CB 37.839 37.839 38.133 -0.294 RESID 80 (N): H 8.871 8.871 7.776 1.095 RESID 81 (T): N 115.790 115.790 118.670 -2.880 RESID 81 (T): HA 3.945 3.945 4.368 -0.423 RESID 81 (T): CA 67.855 67.855 66.785 1.070 RESID 81 (T): CB 69.140 69.140 69.109 0.031 RESID 81 (T): H 8.119 8.119 8.091 0.028 RESID 82 (I): N 121.102 121.102 121.168 -0.066 RESID 82 (I): HA 3.668 3.668 3.754 -0.086 RESID 82 (I): CA 64.520 64.520 65.513 -0.993 RESID 82 (I): CB 36.486 36.486 37.184 -0.698 RESID 82 (I): H 8.090 8.090 8.790 -0.700 RESID 83 (A): N 125.165 125.165 122.755 2.410 RESID 83 (A): HA 3.891 3.891 3.907 -0.016 RESID 83 (A): CA 55.855 55.855 55.195 0.660 RESID 83 (A): CB 17.841 17.841 18.034 -0.193 RESID 83 (A): H 8.782 8.782 7.338 1.444 RESID 84 (V): N 117.665 117.665 118.855 -1.190 RESID 84 (V): HA 3.328 3.328 3.652 -0.324 RESID 84 (V): CA 67.465 67.465 66.120 1.345 RESID 84 (V): CB 30.695 30.695 30.682 0.013 RESID 84 (V): H 7.795 7.795 7.503 0.292 RESID 85 (L): N 122.040 122.040 121.101 0.939 RESID 85 (L): HA 3.815 3.815 3.947 -0.132 RESID 85 (L): CA 58.310 58.310 59.001 -0.691 RESID 85 (L): CB 42.148 42.148 41.826 0.322 RESID 85 (L): H 8.163 8.163 8.222 -0.059 RESID 86 (Y): N 118.915 118.915 119.879 -0.964 RESID 86 (Y): HA 3.912 3.912 4.146 -0.234 RESID 86 (Y): CA 62.818 62.818 61.710 1.108 RESID 86 (Y): CB 38.287 38.287 38.239 0.049 RESID 86 (Y): H 9.062 9.062 8.100 0.962 RESID 87 (C): N 116.102 116.102 116.207 -0.105 RESID 87 (C): HA 3.794 3.794 3.995 -0.201 RESID 87 (C): CA 65.966 65.966 63.588 2.378 RESID 87 (C): CB 46.557 46.557 26.552 20.005 RESID 87 (C): H 7.515 7.515 8.057 -0.542 RESID 88 (V): N 119.978 119.978 121.089 -1.111 RESID 88 (V): HA 3.878 3.878 3.711 0.167 RESID 88 (V): CA 66.421 66.421 66.153 0.268 RESID 88 (V): CB 31.587 31.587 31.172 0.415 RESID 88 (V): H 8.429 8.429 7.757 0.672 RESID 89 (H): N 118.915 118.915 116.648 2.267 RESID 89 (H): HA 4.875 4.875 4.546 0.329 RESID 89 (H): CA 57.120 57.120 58.395 -1.275 RESID 89 (H): CB 29.083 29.083 29.394 -0.311 RESID 89 (H): H 8.797 8.797 8.148 0.649 RESID 90 (Q): N 116.728 116.728 116.652 0.076 RESID 90 (Q): HA 4.385 4.385 4.091 0.294 RESID 90 (Q): CA 55.289 55.289 58.323 -3.034 RESID 90 (Q): CB 30.952 30.952 29.890 1.062 RESID 90 (Q): H 7.986 7.986 7.631 0.355 RESID 91 (R): N 115.165 115.165 114.721 0.444 RESID 91 (R): HA 4.013 4.013 4.325 -0.312 RESID 91 (R): CA 57.183 57.183 56.520 0.663 RESID 91 (R): CB 26.049 26.049 31.598 -5.549 RESID 91 (R): H 7.883 7.883 7.751 0.132 RESID 92 (I): N 120.087 120.087 122.765 -2.678 RESID 92 (I): HA 3.985 3.985 4.069 -0.084 RESID 92 (I): CA 60.656 60.656 62.608 -1.952 RESID 92 (I): CB 38.930 38.930 38.316 0.615 RESID 92 (I): H 8.335 8.335 7.967 0.368 RESID 93 (D): N 129.228 129.228 128.987 0.241 RESID 93 (D): HA 4.485 4.485 4.772 -0.287 RESID 93 (D): CA 55.043 55.043 53.116 1.927 RESID 93 (D): CB 40.396 40.396 40.052 0.344 RESID 93 (D): H 8.620 8.620 8.465 0.155 RESID 94 (V): N 115.790 115.790 116.170 -0.380 RESID 94 (V): HA 4.633 4.633 3.836 0.797 RESID 94 (V): CA 59.120 59.120 63.137 -4.017 RESID 94 (V): CB 35.512 35.512 32.016 3.496 RESID 94 (V): H 7.751 7.751 7.367 0.384 RESID 95 (K): N 118.915 118.915 122.017 -3.102 RESID 95 (K): HA 4.393 4.393 4.131 0.262 RESID 95 (K): CA 56.671 56.671 58.328 -1.657 RESID 95 (K): CB 34.008 34.008 32.590 1.418 RESID 95 (K): H 9.239 9.239 8.816 0.423 RESID 96 (D): N 112.040 112.040 111.979 0.061 RESID 96 (D): HA 5.562 5.562 5.380 0.182 RESID 96 (D): CA 52.829 52.829 52.541 0.288 RESID 96 (D): CB 44.604 44.604 43.381 1.223 RESID 96 (D): H 7.412 7.412 7.631 -0.219 RESID 97 (T): N 109.540 109.540 113.997 -4.457 RESID 97 (T): HA 3.661 3.661 4.035 -0.374 RESID 97 (T): CA 65.947 65.947 65.747 0.200 RESID 97 (T): CB 70.285 70.285 68.734 1.551 RESID 97 (T): H 7.250 7.250 8.303 -1.053 RESID 98 (K): N 121.102 121.102 122.043 -0.941 RESID 98 (K): HA 3.945 3.945 3.920 0.025 RESID 98 (K): CA 59.628 59.628 59.710 -0.082 RESID 98 (K): CB 31.927 31.927 31.964 -0.037 RESID 98 (K): H 7.868 7.868 8.261 -0.393 RESID 99 (E): N 119.228 119.228 118.366 0.862 RESID 99 (E): HA 4.077 4.077 4.026 0.051 RESID 99 (E): CA 59.795 59.795 59.489 0.306 RESID 99 (E): CB 30.246 30.246 29.495 0.750 RESID 99 (E): H 8.384 8.384 8.751 -0.367 RESID 100 (A): N 118.915 118.915 121.216 -2.301 RESID 100 (A): HA 4.386 4.386 4.141 0.245 RESID 100 (A): CA 55.396 55.396 54.924 0.472 RESID 100 (A): CB 19.759 19.759 18.450 1.309 RESID 100 (A): H 7.382 7.382 7.554 -0.172 RESID 101 (L): N 117.978 117.978 119.572 -1.594 RESID 101 (L): HA 4.020 4.020 4.114 -0.094 RESID 101 (L): CA 57.975 57.975 57.679 0.296 RESID 101 (L): CB 41.493 41.493 41.288 0.205 RESID 101 (L): H 8.119 8.119 7.829 0.290 RESID 102 (D): N 120.478 120.478 119.048 1.430 RESID 102 (D): HA 4.367 4.367 4.352 0.015 RESID 102 (D): CA 57.352 57.352 58.160 -0.808 RESID 102 (D): CB 39.722 39.722 40.623 -0.901 RESID 102 (D): H 8.679 8.679 8.205 0.474 RESID 103 (K): N 120.165 120.165 119.856 0.309 RESID 103 (K): HA 4.164 4.164 4.167 -0.003 RESID 103 (K): CA 58.364 58.364 59.149 -0.785 RESID 103 (K): CB 31.532 31.532 32.730 -1.198 RESID 103 (K): H 8.207 8.207 7.660 0.547 RESID 104 (I): N 119.852 119.852 118.980 0.872 RESID 104 (I): HA 3.810 3.810 3.715 0.095 RESID 104 (I): CA 64.608 64.608 65.024 -0.416 RESID 104 (I): CB 37.434 37.434 37.599 -0.165 RESID 104 (I): H 8.163 8.163 7.749 0.414 RESID 105 (E): N 121.415 121.415 120.487 0.928 RESID 105 (E): HA 4.035 4.035 3.954 0.081 RESID 105 (E): CA 59.634 59.634 59.939 -0.305 RESID 105 (E): CB 32.756 32.756 29.570 3.186 RESID 105 (E): H 8.001 8.001 8.308 -0.307 RESID 106 (E): N 119.228 119.228 119.867 -0.639 RESID 106 (E): HA 4.090 4.090 3.980 0.110 RESID 106 (E): CA 59.267 59.267 59.819 -0.552 RESID 106 (E): CB 29.597 29.597 29.508 0.090 RESID 106 (E): H 8.031 8.031 7.723 0.308 RESID 107 (E): N 118.915 118.915 117.870 1.045 RESID 107 (E): HA 4.073 4.073 4.042 0.031 RESID 107 (E): CA 59.341 59.341 59.323 0.018 RESID 107 (E): CB 29.870 29.870 29.605 0.265 RESID 107 (E): H 8.016 8.016 7.955 0.061 RESID 108 (Q): N 118.290 118.290 117.856 0.434 RESID 108 (Q): HA 4.147 4.147 4.276 -0.129 RESID 108 (Q): CA 58.407 58.407 57.562 0.845 RESID 108 (Q): CB 28.845 28.845 28.986 -0.141 RESID 108 (Q): H 8.252 8.252 7.663 0.589 RESID 109 (N): N 118.290 118.290 119.767 -1.477 RESID 109 (N): HA 4.617 4.617 4.423 0.194 RESID 109 (N): CA 54.882 54.882 56.081 -1.199 RESID 109 (N): CB 38.525 38.525 38.271 0.254 RESID 109 (N): H 8.252 8.252 8.287 -0.035 RESID 110 (K): N 120.478 120.478 120.122 0.356 RESID 110 (K): HA 4.230 4.230 4.041 0.189 RESID 110 (K): CA 58.311 58.311 59.520 -1.209 RESID 110 (K): CB 32.691 32.691 32.364 0.327 RESID 110 (K): H 8.031 8.031 8.450 -0.419 RESID 111 (S): N 114.540 114.540 114.193 0.347 RESID 111 (S): HA 4.368 4.368 4.263 0.105 RESID 111 (S): CA 59.764 59.764 61.282 -1.518 RESID 111 (S): CB 63.442 63.442 62.927 0.515 RESID 111 (S): H 8.031 8.031 7.945 0.086 RESID 112 (K): N 122.040 122.040 120.501 1.539 RESID 112 (K): HA 4.245 4.245 4.127 0.118 RESID 112 (K): CA 57.329 57.329 58.286 -0.957 RESID 112 (K): CB 32.775 32.775 32.203 0.572 RESID 112 (K): H 7.957 7.957 7.529 0.428 RESID 113 (K): N 120.790 120.790 119.042 1.748 RESID 113 (K): HA 4.150 4.150 4.107 0.043 RESID 113 (K): CA 59.134 59.134 59.114 0.020 RESID 113 (K): CB 32.766 32.766 32.431 0.335 RESID 113 (K): H 8.016 8.016 7.609 0.407 RESID 114 (K): N 121.728 121.728 117.934 3.794 RESID 114 (K): HA 4.263 4.263 4.100 0.163 RESID 114 (K): CA 57.185 57.185 58.659 -1.474 RESID 114 (K): CB 32.857 32.857 32.706 0.151 RESID 114 (K): H 8.119 8.119 7.571 0.548 RESID 115 (A): N 124.228 124.228 119.960 4.268 RESID 115 (A): HA 4.268 4.268 4.582 -0.314 RESID 115 (A): CA 53.035 53.035 51.380 1.655 RESID 115 (A): CB 19.038 19.038 18.786 0.252 RESID 115 (A): H 8.178 8.178 7.155 1.023 RESID 116 (Q): N 119.228 119.228 117.396 1.832 RESID 116 (Q): HA 4.248 4.248 4.427 -0.179 RESID 116 (Q): CA 56.549 56.549 56.325 0.224 RESID 116 (Q): H 8.237 8.237 7.667 0.570 RESID 117 (Q): N 120.478 120.478 120.449 0.029 RESID 117 (Q): HA 4.269 4.269 4.234 0.035 RESID 117 (Q): CA 56.324 56.324 57.933 -1.609 RESID 117 (Q): CB 29.606 29.606 28.763 0.843 RESID 117 (Q): H 8.266 8.266 8.510 -0.244 RESID 118 (A): N 124.852 124.852 120.448 4.404 RESID 118 (A): HA 4.276 4.276 4.459 -0.183 RESID 118 (A): CA 52.837 52.837 52.258 0.579 RESID 118 (A): CB 19.062 19.062 17.794 1.268 RESID 118 (A): H 8.266 8.266 8.236 0.030 RESID 119 (A): N 122.978 122.978 120.931 2.047 RESID 119 (A): HA 4.294 4.294 4.516 -0.222 RESID 119 (A): CA 52.637 52.637 52.587 0.049 RESID 119 (A): CB 19.201 19.201 19.472 -0.271 RESID 119 (A): H 8.163 8.163 7.713 0.450 RESID 120 (A): N 122.665 122.665 121.552 1.113 RESID 120 (A): HA 4.277 4.277 4.635 -0.358 RESID 120 (A): CA 52.736 52.736 51.914 0.822 RESID 120 (A): CB 19.167 19.167 19.169 -0.002 RESID 120 (A): H 8.163 8.163 7.966 0.197 RESID 121 (D): N 119.228 119.228 120.144 -0.916 RESID 121 (D): HA 4.682 4.682 4.731 -0.049 RESID 121 (D): CA 54.264 54.264 53.761 0.503 RESID 121 (D): CB 41.128 41.128 40.710 0.418 RESID 121 (D): H 8.252 8.252 8.289 -0.037 RESID 122 (T): N 113.602 113.602 110.941 2.661 RESID 122 (T): HA 4.358 4.358 4.616 -0.258 RESID 122 (T): CA 61.971 61.971 61.133 0.838 RESID 122 (T): CB 69.586 69.586 70.787 -1.201 RESID 122 (T): H 8.075 8.075 7.458 0.617 RESID 123 (G): N 110.478 110.478 111.983 -1.505 RESID 123 (G): CA 45.603 45.603 44.551 1.052 RESID 123 (G): H 8.414 8.414 8.431 -0.017 RESID 124 (N): N 118.602 118.602 115.948 2.654 RESID 124 (N): HA 4.608 4.608 4.744 -0.136 RESID 124 (N): CA 54.733 54.733 53.498 1.236 RESID 124 (N): CB 38.538 38.538 40.273 -1.735 RESID 124 (N): H 8.266 8.266 9.142 -0.876 RESID 125 (N): N 119.228 119.228 116.796 2.432 RESID 125 (N): HA 4.724 4.724 4.654 0.070 RESID 125 (N): CA 53.453 53.453 54.038 -0.585 RESID 125 (N): CB 38.813 38.813 39.191 -0.378 RESID 125 (N): H 8.443 8.443 8.292 0.151 RESID 126 (S): N 115.790 115.790 119.135 -3.345 RESID 126 (S): HA 4.388 4.388 4.456 -0.068 RESID 126 (S): CA 58.851 58.851 59.145 -0.294 RESID 126 (S): CB 63.926 63.926 62.706 1.220 RESID 126 (S): H 8.266 8.266 8.141 0.125 RESID 127 (Q): N 121.728 121.728 123.975 -2.247 RESID 127 (Q): HA 4.323 4.323 4.471 -0.148 RESID 127 (Q): CA 56.223 56.223 55.358 0.865 RESID 127 (Q): CB 29.168 29.168 30.091 -0.923 RESID 127 (Q): H 8.355 8.355 7.711 0.644 RESID 128 (V): N 119.852 119.852 121.111 -1.259 RESID 128 (V): HA 4.109 4.109 3.911 0.198 RESID 128 (V): CA 62.665 62.665 62.419 0.246 RESID 128 (V): CB 32.769 32.769 32.898 -0.129 RESID 128 (V): H 7.986 7.986 8.143 -0.157 RESID 129 (S): N 117.978 117.978 121.585 -3.607 RESID 129 (S): HA 4.136 4.136 4.433 -0.297 RESID 129 (S): CA 58.404 58.404 58.159 0.245 RESID 129 (S): CB 63.755 63.755 63.542 0.213 RESID 129 (S): H 8.252 8.252 8.205 0.047 RESID 130 (Q): N 121.728 121.728 124.522 -2.794 RESID 130 (Q): HA 4.355 4.355 4.141 0.214 RESID 130 (Q): CA 56.150 56.150 56.473 -0.323 RESID 130 (Q): CB 29.373 29.373 29.334 0.039 RESID 130 (Q): H 8.355 8.355 8.386 -0.031 RESID 131 (N): N 118.290 118.290 117.565 0.725 RESID 131 (N): HA 4.632 4.632 5.008 -0.376 RESID 131 (N): CA 53.568 53.568 52.829 0.739 RESID 131 (N): H 8.252 8.252 8.599 -0.347 N HA C CA CB H RESID 4 (R): 0.181 -0.278 ----- -0.510 -0.428 -0.193 RESID 5 (A): 2.088 0.166 ----- -0.598 1.671 -0.207 RESID 6 (S): 1.550 -0.084 ----- 0.971 -1.238 0.234 RESID 7 (V): 1.882 -0.583 ----- 2.495 -0.077 -0.141 RESID 8 (L): -5.263 0.186 ----- -1.045 1.815 -0.220 RESID 9 (S): -1.742 0.092 ----- -0.407 0.132 0.251 RESID 10 (G): 0.496 ----- ----- 0.716 ----- 0.231 RESID 11 (G): 1.092 ----- ----- 0.164 ----- 1.003 RESID 12 (E): -2.184 0.015 ----- 0.195 1.843 0.279 RESID 13 (L): 0.461 0.159 ----- 0.127 -0.993 -0.270 RESID 14 (D): -3.150 0.026 ----- -0.570 0.184 -0.094 RESID 15 (K): -4.481 -0.013 ----- -0.841 0.018 -0.339 RESID 16 (W): 0.282 -0.065 ----- -0.660 1.680 0.014 RESID 17 (E): 11.865 0.312 ----- -2.030 0.250 -0.387 RESID 18 (K): -2.701 0.321 ----- -1.075 0.726 -0.038 RESID 19 (I): 4.099 -0.173 ----- -0.327 0.750 -0.371 RESID 20 (R): 1.246 -0.109 ----- 1.408 -0.091 -0.445 RESID 21 (L): -0.133 -0.575 ----- 1.383 -0.669 0.002 RESID 22 (R): 2.758 0.242 ----- -1.019 0.889 1.232 RESID 23 (P): ----- -0.197 ----- -1.293 -0.667 ----- RESID 24 (G): 4.760 ----- ----- 0.900 ----- 0.895 RESID 25 (G): -0.180 ----- ----- -0.596 ----- 0.326 RESID 26 (K): -1.578 -0.253 ----- 0.658 1.186 0.223 RESID 27 (K): -1.626 -0.229 ----- 1.841 -0.661 -0.017 RESID 28 (Q): 3.168 0.388 ----- -0.265 3.004 0.153 RESID 29 (Y): -0.163 -0.759 ----- 2.020 -2.300 -0.777 RESID 30 (K): -2.220 0.351 ----- -0.680 2.269 1.364 RESID 31 (L): 4.563 0.045 ----- 1.056 -0.184 0.815 RESID 32 (K): -3.477 0.174 ----- -0.116 -0.237 -0.281 RESID 33 (H): 2.361 -0.116 ----- 3.233 2.289 0.217 RESID 34 (I): -1.425 -0.110 ----- -1.011 -0.645 0.418 RESID 35 (V): 3.614 -0.215 ----- 0.045 0.761 -0.958 RESID 36 (W): -2.762 -0.089 ----- 0.255 -0.943 0.546 RESID 37 (A): -0.561 -0.350 ----- 0.116 -0.982 -0.063 RESID 38 (S): -3.456 -0.169 ----- 0.086 -0.136 0.579 RESID 39 (R): -0.935 0.174 ----- -0.768 -0.090 -0.069 RESID 40 (E): 2.184 -0.194 ----- -0.078 0.900 0.628 RESID 41 (L): -3.884 -0.116 ----- 0.305 -1.727 0.100 RESID 42 (E): -0.873 0.081 ----- 0.235 0.598 -0.441 RESID 43 (R): 0.938 -0.028 ----- 0.242 -0.595 0.367 RESID 44 (F): -0.877 0.014 ----- 0.165 0.742 -0.225 RESID 45 (A): -1.178 0.068 ----- 0.035 -0.716 0.206 RESID 46 (V): 0.953 -0.052 ----- -0.450 0.766 0.064 RESID 47 (N): -1.552 -0.123 ----- -2.120 0.196 -0.491 RESID 48 (P): ----- -0.205 ----- -0.346 -0.082 ----- RESID 49 (G): 0.888 ----- ----- 0.455 ----- 0.258 RESID 50 (L): 2.058 -0.117 ----- 1.275 -0.562 0.414 RESID 51 (L): -5.454 0.010 ----- -0.032 0.025 -0.053 RESID 52 (E): 0.198 -0.381 ----- 2.752 1.912 0.071 RESID 53 (T): 8.307 0.094 ----- -2.219 2.265 -0.031 RESID 54 (S): -5.233 -0.156 ----- 1.785 -0.511 0.575 RESID 55 (E): 0.016 -0.314 ----- 1.875 -1.065 1.379 RESID 56 (G): 2.969 ----- ----- 0.893 ----- 0.362 RESID 57 (C): -1.145 -0.203 ----- 0.875 19.761 0.119 RESID 58 (R): -0.057 -0.260 ----- 0.105 -0.482 0.690 RESID 59 (Q): 2.145 -0.057 ----- 0.720 -0.341 0.411 RESID 60 (I): 0.035 -0.084 ----- 0.672 -0.069 0.310 RESID 61 (L): -0.081 -0.213 ----- 0.798 -0.084 0.673 RESID 62 (G): -0.915 ----- ----- 0.790 ----- 0.114 RESID 63 (Q): 0.897 -0.189 ----- 1.112 -0.498 -0.011 RESID 64 (L): -3.674 0.224 ----- -0.689 2.046 -0.274 RESID 65 (Q): -0.726 0.075 ----- 0.612 -1.006 -0.097 RESID 66 (P): ----- 0.063 ----- 1.070 0.118 ----- RESID 67 (S): -3.195 0.141 ----- 0.327 1.385 0.436 RESID 68 (L): 0.386 -0.022 ----- 0.028 0.128 -0.144 RESID 69 (Q): 0.974 -0.070 ----- 0.850 -0.835 0.234 RESID 70 (T): -7.650 0.434 ----- -3.298 0.198 -0.161 RESID 71 (G): 0.194 ----- ----- 1.306 ----- -0.346 RESID 72 (S): 1.479 0.059 ----- -0.696 0.169 0.046 RESID 73 (E): 5.722 -0.003 ----- 1.190 0.567 0.368 RESID 74 (E): 3.797 -0.217 ----- 3.135 -0.652 0.376 RESID 75 (L): 4.889 -0.675 ----- 2.336 -1.052 -0.409 RESID 76 (R): -2.103 -0.085 ----- -0.404 -0.311 -0.946 RESID 77 (S): -0.781 -0.091 ----- 1.451 0.022 0.128 RESID 78 (L): 2.167 0.088 ----- 0.878 0.761 0.898 RESID 79 (Y): 0.304 -0.333 ----- 0.695 0.951 0.049 RESID 80 (N): 0.110 -0.229 ----- -0.320 -0.294 1.095 RESID 81 (T): -2.880 -0.423 ----- 1.070 0.031 0.028 RESID 82 (I): -0.066 -0.086 ----- -0.993 -0.698 -0.700 RESID 83 (A): 2.410 -0.016 ----- 0.660 -0.193 1.444 RESID 84 (V): -1.190 -0.324 ----- 1.345 0.013 0.292 RESID 85 (L): 0.939 -0.132 ----- -0.691 0.322 -0.059 RESID 86 (Y): -0.964 -0.234 ----- 1.108 0.049 0.962 RESID 87 (C): -0.105 -0.201 ----- 2.378 20.005 -0.542 RESID 88 (V): -1.111 0.167 ----- 0.268 0.415 0.672 RESID 89 (H): 2.267 0.329 ----- -1.275 -0.311 0.649 RESID 90 (Q): 0.076 0.294 ----- -3.034 1.062 0.355 RESID 91 (R): 0.444 -0.312 ----- 0.663 -5.549 0.132 RESID 92 (I): -2.678 -0.084 ----- -1.952 0.615 0.368 RESID 93 (D): 0.241 -0.287 ----- 1.927 0.344 0.155 RESID 94 (V): -0.380 0.797 ----- -4.017 3.496 0.384 RESID 95 (K): -3.102 0.262 ----- -1.657 1.418 0.423 RESID 96 (D): 0.061 0.182 ----- 0.288 1.223 -0.219 RESID 97 (T): -4.457 -0.374 ----- 0.200 1.551 -1.053 RESID 98 (K): -0.941 0.025 ----- -0.082 -0.037 -0.393 RESID 99 (E): 0.862 0.051 ----- 0.306 0.750 -0.367 RESID 100 (A): -2.301 0.245 ----- 0.472 1.309 -0.172 RESID 101 (L): -1.594 -0.094 ----- 0.296 0.205 0.290 RESID 102 (D): 1.430 0.015 ----- -0.808 -0.901 0.474 RESID 103 (K): 0.309 -0.003 ----- -0.785 -1.198 0.547 RESID 104 (I): 0.872 0.095 ----- -0.416 -0.165 0.414 RESID 105 (E): 0.928 0.081 ----- -0.305 3.186 -0.307 RESID 106 (E): -0.639 0.110 ----- -0.552 0.090 0.308 RESID 107 (E): 1.045 0.031 ----- 0.018 0.265 0.061 RESID 108 (Q): 0.434 -0.129 ----- 0.845 -0.141 0.589 RESID 109 (N): -1.477 0.194 ----- -1.199 0.254 -0.035 RESID 110 (K): 0.356 0.189 ----- -1.209 0.327 -0.419 RESID 111 (S): 0.347 0.105 ----- -1.518 0.515 0.086 RESID 112 (K): 1.539 0.118 ----- -0.957 0.572 0.428 RESID 113 (K): 1.748 0.043 ----- 0.020 0.335 0.407 RESID 114 (K): 3.794 0.163 ----- -1.474 0.151 0.548 RESID 115 (A): 4.268 -0.314 ----- 1.655 0.252 1.023 RESID 116 (Q): 1.832 -0.179 ----- 0.224 ----- 0.570 RESID 117 (Q): 0.029 0.035 ----- -1.609 0.843 -0.244 RESID 118 (A): 4.404 -0.183 ----- 0.579 1.268 0.030 RESID 119 (A): 2.047 -0.222 ----- 0.049 -0.271 0.450 RESID 120 (A): 1.113 -0.358 ----- 0.822 -0.002 0.197 RESID 121 (D): -0.916 -0.049 ----- 0.503 0.418 -0.037 RESID 122 (T): 2.661 -0.258 ----- 0.838 -1.201 0.617 RESID 123 (G): -1.505 ----- ----- 1.052 ----- -0.017 RESID 124 (N): 2.654 -0.136 ----- 1.236 -1.735 -0.876 RESID 125 (N): 2.432 0.070 ----- -0.585 -0.378 0.151 RESID 126 (S): -3.345 -0.068 ----- -0.294 1.220 0.125 RESID 127 (Q): -2.247 -0.148 ----- 0.865 -0.923 0.644 RESID 128 (V): -1.259 0.198 ----- 0.246 -0.129 -0.157 RESID 129 (S): -3.607 -0.297 ----- 0.245 0.213 0.047 RESID 130 (Q): -2.794 0.214 ----- -0.323 0.039 -0.031 RESID 131 (N): 0.725 -0.376 ----- 0.739 ----- -0.347 DATA CS_STAT_INFO N RMS: 2.698 ppm Count: 126 Average Difference: -0.106 +/- 2.706 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 138 Average Difference: 0.043 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.204 ppm Count: 129 Average Difference: -0.141 +/- 1.200 ppm DATA CS_STAT_INFO CB RMS: 2.843 ppm Count: 118 Average Difference: -0.487 +/- 2.813 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 126 Average Difference: -0.145 +/- 0.475 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.842 123.842 124.450 -0.608 RESID 3 (A): HA 4.328 4.328 4.532 -0.204 RESID 3 (A): CA 52.537 52.537 51.815 0.722 RESID 3 (A): CB 17.251 17.251 19.596 -2.345 RESID 3 (A): H 8.183 8.183 8.176 0.007 RESID 4 (R): N 120.165 120.165 121.187 -1.022 RESID 4 (R): HA 4.256 4.256 4.573 -0.317 RESID 4 (R): CA 55.965 55.965 55.238 0.727 RESID 4 (R): CB 30.961 30.961 33.804 -2.843 RESID 4 (R): H 8.429 8.429 8.099 0.330 RESID 5 (A): N 125.165 125.165 124.945 0.220 RESID 5 (A): HA 4.282 4.282 4.327 -0.045 RESID 5 (A): CA 52.371 52.371 52.532 -0.161 RESID 5 (A): CB 19.672 19.672 19.262 0.410 RESID 5 (A): H 8.370 8.370 8.356 0.014 RESID 6 (S): N 114.540 114.540 114.791 -0.251 RESID 6 (S): HA 4.479 4.479 4.190 0.289 RESID 6 (S): CA 57.804 57.804 58.850 -1.046 RESID 6 (S): CB 64.034 64.034 63.447 0.587 RESID 6 (S): H 8.134 8.134 8.156 -0.022 RESID 7 (V): N 121.415 121.415 120.311 1.104 RESID 7 (V): HA 3.617 3.617 4.060 -0.443 RESID 7 (V): CA 65.711 65.711 63.397 2.314 RESID 7 (V): CB 31.936 31.936 32.418 -0.482 RESID 7 (V): H 8.119 8.119 7.975 0.144 RESID 8 (L): N 115.478 115.478 120.077 -4.599 RESID 8 (L): HA 4.914 4.914 4.755 0.159 RESID 8 (L): CA 52.475 52.475 53.571 -1.096 RESID 8 (L): CB 44.314 44.314 42.204 2.110 RESID 8 (L): H 7.382 7.382 7.782 -0.400 RESID 9 (S): N 118.290 118.290 119.930 -1.640 RESID 9 (S): HA 4.606 4.606 4.410 0.196 RESID 9 (S): CA 57.197 57.197 57.596 -0.399 RESID 9 (S): CB 65.426 65.426 64.943 0.483 RESID 9 (S): H 9.166 9.166 8.790 0.376 RESID 10 (G): N 109.228 109.228 108.609 0.619 RESID 10 (G): CA 47.674 47.674 46.975 0.699 RESID 10 (G): H 8.959 8.959 8.716 0.243 RESID 11 (G): N 111.102 111.102 109.863 1.239 RESID 11 (G): CA 46.661 46.661 46.480 0.181 RESID 11 (G): H 8.782 8.782 7.755 1.027 RESID 12 (E): N 120.165 120.165 122.152 -1.987 RESID 12 (E): HA 3.950 3.950 4.014 -0.064 RESID 12 (E): CA 59.096 59.096 58.855 0.241 RESID 12 (E): CB 31.290 31.290 29.476 1.814 RESID 12 (E): H 7.751 7.751 7.548 0.203 RESID 13 (L): N 121.415 121.415 121.054 0.361 RESID 13 (L): HA 4.108 4.108 4.063 0.045 RESID 13 (L): CA 58.062 58.062 57.920 0.142 RESID 13 (L): CB 40.936 40.936 42.051 -1.115 RESID 13 (L): H 8.340 8.340 8.445 -0.105 RESID 14 (D): N 116.415 116.415 119.710 -3.295 RESID 14 (D): HA 4.393 4.393 4.409 -0.016 RESID 14 (D): CA 57.136 57.136 57.438 -0.302 RESID 14 (D): CB 41.086 41.086 40.215 0.871 RESID 14 (D): H 7.574 7.574 7.764 -0.190 RESID 15 (K): N 115.478 115.478 119.748 -4.270 RESID 15 (K): HA 4.046 4.046 4.124 -0.078 RESID 15 (K): CA 58.402 58.402 59.110 -0.708 RESID 15 (K): CB 32.359 32.359 32.639 -0.280 RESID 15 (K): H 7.117 7.117 7.435 -0.318 RESID 16 (W): N 121.693 121.693 122.178 -0.485 RESID 16 (W): HA 4.025 4.025 4.257 -0.232 RESID 16 (W): CA 60.286 60.286 60.945 -0.659 RESID 16 (W): CB 31.113 31.113 29.418 1.695 RESID 16 (W): H 8.646 8.646 8.505 0.141 RESID 17 (E): N 127.710 127.710 115.745 11.965 RESID 17 (E): HA 4.691 4.691 4.498 0.193 RESID 17 (E): CA 56.769 56.769 57.768 -0.999 RESID 17 (E): CB 29.745 29.745 29.708 0.037 RESID 17 (E): H 7.571 7.571 7.791 -0.220 RESID 18 (K): N 115.790 115.790 118.943 -3.153 RESID 18 (K): HA 4.497 4.497 4.387 0.110 RESID 18 (K): CA 55.569 55.569 55.595 -0.026 RESID 18 (K): CB 33.939 33.939 32.675 1.264 RESID 18 (K): H 7.456 7.456 7.608 -0.152 RESID 19 (I): N 124.228 124.228 119.733 4.495 RESID 19 (I): HA 3.557 3.557 4.434 -0.876 RESID 19 (I): CA 63.120 63.120 59.671 3.449 RESID 19 (I): CB 38.182 38.182 40.686 -2.504 RESID 19 (I): H 7.633 7.633 7.243 0.390 RESID 20 (R): N 125.790 125.790 126.373 -0.583 RESID 20 (R): HA 4.428 4.428 4.514 -0.086 RESID 20 (R): CA 56.495 56.495 56.493 0.001 RESID 20 (R): CB 31.537 31.537 31.046 0.491 RESID 20 (R): H 8.031 8.031 8.637 -0.606 RESID 21 (L): N 120.165 120.165 121.438 -1.273 RESID 21 (L): HA 3.431 3.431 3.402 0.029 RESID 21 (L): CA 58.235 58.235 56.915 1.320 RESID 21 (L): CB 41.554 41.554 41.782 -0.228 RESID 21 (L): H 7.810 7.810 8.324 -0.514 RESID 22 (R): N 119.540 119.540 114.400 5.140 RESID 22 (R): HA 4.845 4.845 4.576 0.269 RESID 22 (R): CA 52.844 52.844 53.688 -0.844 RESID 22 (R): CB 31.617 31.617 32.457 -0.840 RESID 22 (R): H 8.974 8.974 7.401 1.573 RESID 23 (P): HA 4.360 4.360 4.359 0.001 RESID 23 (P): CA 63.436 63.436 64.656 -1.220 RESID 23 (P): CB 31.565 31.565 32.047 -0.482 RESID 24 (G): N 112.665 112.665 106.596 6.069 RESID 24 (G): CA 45.805 45.805 44.170 1.635 RESID 24 (G): H 9.138 9.138 7.835 1.303 RESID 25 (G): N 107.978 107.978 107.965 0.013 RESID 25 (G): CA 44.572 44.572 44.294 0.279 RESID 25 (G): H 8.134 8.134 7.338 0.796 RESID 26 (K): N 117.665 117.665 119.145 -1.480 RESID 26 (K): HA 4.264 4.264 4.501 -0.237 RESID 26 (K): CA 56.853 56.853 56.360 0.493 RESID 26 (K): CB 34.056 34.056 32.054 2.002 RESID 26 (K): H 8.665 8.665 8.465 0.200 RESID 27 (K): N 117.925 117.925 119.016 -1.091 RESID 27 (K): HA 4.311 4.311 4.588 -0.277 RESID 27 (K): CA 57.211 57.211 54.720 2.491 RESID 27 (K): CB 33.878 33.878 35.142 -1.264 RESID 27 (K): H 7.817 7.817 7.905 -0.088 RESID 28 (Q): N 122.978 122.978 116.964 6.014 RESID 28 (Q): HA 4.816 4.816 4.824 -0.008 RESID 28 (Q): CA 54.473 54.473 54.490 -0.018 RESID 28 (Q): CB 34.054 34.054 32.594 1.460 RESID 28 (Q): H 8.458 8.458 8.231 0.227 RESID 29 (Y): N 119.540 119.540 119.159 0.381 RESID 29 (Y): HA 3.732 3.732 4.560 -0.828 RESID 29 (Y): CA 61.010 61.010 58.691 2.319 RESID 29 (Y): CB 37.216 37.216 39.423 -2.207 RESID 29 (Y): H 7.824 7.824 8.294 -0.470 RESID 30 (K): N 117.978 117.978 121.180 -3.202 RESID 30 (K): HA 5.216 5.216 4.909 0.307 RESID 30 (K): CA 54.065 54.065 54.878 -0.813 RESID 30 (K): CB 38.588 38.588 36.107 2.481 RESID 30 (K): H 10.610 10.610 9.194 1.416 RESID 31 (L): N 128.602 128.602 124.807 3.795 RESID 31 (L): HA 4.181 4.181 3.956 0.225 RESID 31 (L): CA 59.234 59.234 58.236 0.998 RESID 31 (L): CB 41.002 41.002 41.671 -0.669 RESID 31 (L): H 9.991 9.991 8.852 1.139 RESID 32 (K): N 115.165 115.165 119.200 -4.035 RESID 32 (K): HA 4.145 4.145 3.938 0.207 RESID 32 (K): CA 59.097 59.097 59.198 -0.101 RESID 32 (K): CB 31.559 31.559 31.934 -0.376 RESID 32 (K): H 8.399 8.399 8.561 -0.162 RESID 33 (H): N 119.540 119.540 117.203 2.337 RESID 33 (H): HA 4.604 4.604 4.662 -0.058 RESID 33 (H): CA 62.891 62.891 59.336 3.555 RESID 33 (H): CB 32.784 32.784 30.621 2.163 RESID 33 (H): H 8.193 8.193 7.866 0.327 RESID 34 (I): N 119.540 119.540 120.546 -1.006 RESID 34 (I): HA 3.794 3.794 3.664 0.130 RESID 34 (I): CA 63.848 63.848 65.166 -1.318 RESID 34 (I): CB 36.979 36.979 37.576 -0.597 RESID 34 (I): H 7.898 7.898 7.573 0.325 RESID 35 (V): N 122.040 122.040 119.105 2.935 RESID 35 (V): HA 3.612 3.612 3.681 -0.069 RESID 35 (V): CA 66.746 66.746 66.722 0.024 RESID 35 (V): CB 32.142 32.142 31.657 0.484 RESID 35 (V): H 7.706 7.706 8.279 -0.573 RESID 36 (W): N 119.986 119.986 122.586 -2.600 RESID 36 (W): HA 4.233 4.233 4.253 -0.020 RESID 36 (W): CA 62.110 62.110 61.926 0.184 RESID 36 (W): CB 28.412 28.412 29.232 -0.820 RESID 36 (W): H 8.452 8.452 7.626 0.826 RESID 37 (A): N 120.478 120.478 119.698 0.780 RESID 37 (A): HA 3.392 3.392 3.679 -0.287 RESID 37 (A): CA 55.137 55.137 55.228 -0.091 RESID 37 (A): CB 17.430 17.430 18.136 -0.706 RESID 37 (A): H 8.311 8.311 8.170 0.141 RESID 38 (S): N 111.415 111.415 114.973 -3.558 RESID 38 (S): HA 3.906 3.906 4.039 -0.133 RESID 38 (S): CA 62.801 62.801 62.053 0.748 RESID 38 (S): CB 62.829 62.829 63.017 -0.188 RESID 38 (S): H 8.259 8.259 7.466 0.793 RESID 39 (R): N 119.852 119.852 120.464 -0.612 RESID 39 (R): HA 4.146 4.146 4.063 0.083 RESID 39 (R): CA 58.410 58.410 58.973 -0.563 RESID 39 (R): CB 30.008 30.008 30.328 -0.320 RESID 39 (R): H 7.559 7.559 7.698 -0.139 RESID 40 (E): N 121.102 121.102 118.171 2.931 RESID 40 (E): HA 3.787 3.787 4.003 -0.216 RESID 40 (E): CA 58.281 58.281 57.847 0.434 RESID 40 (E): CB 29.674 29.674 29.356 0.318 RESID 40 (E): H 8.222 8.222 7.479 0.743 RESID 41 (L): N 117.040 117.040 121.226 -4.186 RESID 41 (L): HA 3.960 3.960 4.073 -0.113 RESID 41 (L): CA 58.297 58.297 58.190 0.107 RESID 41 (L): CB 40.180 40.180 42.037 -1.857 RESID 41 (L): H 8.016 8.016 7.982 0.034 RESID 42 (E): N 117.352 117.352 118.663 -1.311 RESID 42 (E): HA 4.127 4.127 4.149 -0.022 RESID 42 (E): CA 59.571 59.571 59.383 0.188 RESID 42 (E): CB 29.665 29.665 29.333 0.332 RESID 42 (E): H 7.559 7.559 7.832 -0.273 RESID 43 (R): N 119.540 119.540 118.584 0.956 RESID 43 (R): HA 4.027 4.027 4.054 -0.027 RESID 43 (R): CA 58.601 58.601 57.949 0.652 RESID 43 (R): CB 29.665 29.665 30.056 -0.391 RESID 43 (R): H 7.647 7.647 7.917 -0.270 RESID 44 (F): N 117.665 117.665 118.710 -1.045 RESID 44 (F): HA 4.616 4.616 4.650 -0.034 RESID 44 (F): CA 57.425 57.425 57.108 0.317 RESID 44 (F): CB 39.154 39.154 38.594 0.560 RESID 44 (F): H 7.529 7.529 7.738 -0.209 RESID 45 (A): N 118.915 118.915 119.494 -0.579 RESID 45 (A): HA 4.015 4.015 3.959 0.056 RESID 45 (A): CA 53.414 53.414 53.188 0.226 RESID 45 (A): CB 16.281 16.281 17.065 -0.784 RESID 45 (A): H 7.928 7.928 7.684 0.244 RESID 46 (V): N 119.540 119.540 119.044 0.496 RESID 46 (V): HA 4.095 4.095 4.215 -0.120 RESID 46 (V): CA 60.789 60.789 60.118 0.671 RESID 46 (V): CB 33.420 33.420 33.375 0.045 RESID 46 (V): H 7.765 7.765 7.808 -0.043 RESID 47 (N): N 125.790 125.790 126.017 -0.227 RESID 47 (N): HA 4.646 4.646 4.851 -0.205 RESID 47 (N): CA 50.997 50.997 52.078 -1.081 RESID 47 (N): CB 39.086 39.086 39.335 -0.249 RESID 47 (N): H 8.399 8.399 8.806 -0.407 RESID 48 (P): HA 4.222 4.222 4.415 -0.193 RESID 48 (P): CA 64.314 64.314 64.229 0.085 RESID 48 (P): CB 31.740 31.740 31.899 -0.159 RESID 49 (G): N 108.290 108.290 107.135 1.155 RESID 49 (G): CA 46.530 46.530 45.032 1.498 RESID 49 (G): H 8.620 8.620 8.145 0.475 RESID 50 (L): N 121.728 121.728 118.879 2.849 RESID 50 (L): HA 4.137 4.137 4.455 -0.318 RESID 50 (L): CA 57.299 57.299 54.937 2.362 RESID 50 (L): CB 41.563 41.563 42.653 -1.090 RESID 50 (L): H 7.765 7.765 7.301 0.464 RESID 51 (L): N 112.040 112.040 119.661 -7.621 RESID 51 (L): HA 4.226 4.226 4.150 0.076 RESID 51 (L): CA 56.507 56.507 57.208 -0.701 RESID 51 (L): CB 42.490 42.490 41.902 0.588 RESID 51 (L): H 7.412 7.412 7.501 -0.089 RESID 52 (E): N 114.540 114.540 114.337 0.203 RESID 52 (E): HA 4.055 4.055 4.236 -0.181 RESID 52 (E): CA 58.384 58.384 56.854 1.530 RESID 52 (E): CB 31.058 31.058 29.279 1.778 RESID 52 (E): H 7.500 7.500 8.545 -1.045 RESID 53 (T): N 122.978 122.978 110.237 12.741 RESID 53 (T): HA 4.402 4.402 4.404 -0.002 RESID 53 (T): CA 58.306 58.306 59.688 -1.382 RESID 53 (T): CB 73.222 73.222 71.612 1.610 RESID 53 (T): H 7.235 7.235 7.417 -0.182 RESID 54 (S): N 119.228 119.228 120.766 -1.538 RESID 54 (S): HA 4.043 4.043 4.128 -0.085 RESID 54 (S): CA 62.657 62.657 61.432 1.225 RESID 54 (S): CB 62.562 62.562 62.959 -0.397 RESID 54 (S): H 9.313 9.313 8.938 0.375 RESID 55 (E): N 121.233 121.233 120.080 1.153 RESID 55 (E): HA 4.069 4.069 4.305 -0.236 RESID 55 (E): CA 59.675 59.675 58.691 0.984 RESID 55 (E): CB 28.999 28.999 29.630 -0.630 RESID 55 (E): H 8.975 8.975 8.565 0.410 RESID 56 (G): N 110.790 110.790 108.168 2.622 RESID 56 (G): CA 47.866 47.866 47.341 0.525 RESID 56 (G): H 8.517 8.517 8.194 0.323 RESID 57 (C): N 118.602 118.602 119.040 -0.438 RESID 57 (C): HA 4.024 4.024 4.065 -0.041 RESID 57 (C): CA 64.602 64.602 63.992 0.610 RESID 57 (C): CB 47.795 47.795 27.684 20.111 RESID 57 (C): H 8.134 8.134 7.930 0.204 RESID 58 (R): N 119.540 119.540 120.062 -0.522 RESID 58 (R): HA 3.550 3.550 3.825 -0.275 RESID 58 (R): CA 59.707 59.707 59.433 0.274 RESID 58 (R): CB 29.449 29.449 29.743 -0.294 RESID 58 (R): H 8.488 8.488 7.697 0.791 RESID 59 (Q): N 119.852 119.852 117.862 1.990 RESID 59 (Q): HA 4.052 4.052 4.090 -0.038 RESID 59 (Q): CA 59.400 59.400 58.845 0.555 RESID 59 (Q): CB 28.234 28.234 28.683 -0.450 RESID 59 (Q): H 8.016 8.016 7.653 0.363 RESID 60 (I): N 120.790 120.790 120.198 0.592 RESID 60 (I): HA 3.612 3.612 3.750 -0.138 RESID 60 (I): CA 65.651 65.651 64.924 0.727 RESID 60 (I): CB 37.850 37.850 38.072 -0.222 RESID 60 (I): H 8.163 8.163 7.758 0.405 RESID 61 (L): N 118.915 118.915 119.822 -0.907 RESID 61 (L): HA 3.895 3.895 4.188 -0.293 RESID 61 (L): CA 58.654 58.654 57.620 1.034 RESID 61 (L): CB 40.776 40.776 41.594 -0.818 RESID 61 (L): H 8.370 8.370 8.593 -0.223 RESID 62 (G): N 104.332 104.332 107.657 -3.325 RESID 62 (G): CA 47.184 47.184 47.079 0.105 RESID 62 (G): H 7.883 7.883 8.551 -0.668 RESID 63 (Q): N 119.852 119.852 118.496 1.356 RESID 63 (Q): HA 4.148 4.148 4.375 -0.227 RESID 63 (Q): CA 57.873 57.873 56.791 1.082 RESID 63 (Q): CB 29.115 29.115 29.006 0.109 RESID 63 (Q): H 7.795 7.795 7.700 0.095 RESID 64 (L): N 117.040 117.040 119.091 -2.051 RESID 64 (L): HA 4.258 4.258 4.192 0.066 RESID 64 (L): CA 56.183 56.183 55.780 0.403 RESID 64 (L): CB 44.198 44.198 42.008 2.190 RESID 64 (L): H 8.252 8.252 7.315 0.937 RESID 65 (Q): N 118.915 118.915 118.298 0.617 RESID 65 (Q): HA 3.779 3.779 3.756 0.023 RESID 65 (Q): CA 61.547 61.547 59.676 1.871 RESID 65 (Q): CB 25.864 25.864 27.828 -1.964 RESID 65 (Q): H 8.104 8.104 8.142 -0.038 RESID 66 (P): HA 4.383 4.383 4.300 0.083 RESID 66 (P): CA 65.917 65.917 64.581 1.336 RESID 66 (P): CB 31.099 31.099 31.248 -0.149 RESID 67 (S): N 111.415 111.415 112.633 -1.218 RESID 67 (S): HA 4.493 4.493 4.553 -0.060 RESID 67 (S): CA 59.696 59.696 56.790 2.906 RESID 67 (S): CB 64.031 64.031 62.344 1.687 RESID 67 (S): H 7.824 7.824 7.690 0.134 RESID 68 (L): N 121.102 121.102 121.904 -0.802 RESID 68 (L): HA 3.816 3.816 3.914 -0.098 RESID 68 (L): CA 57.948 57.948 57.042 0.906 RESID 68 (L): CB 41.769 41.769 41.732 0.037 RESID 68 (L): H 7.647 7.647 7.265 0.382 RESID 69 (Q): N 116.415 116.415 118.175 -1.760 RESID 69 (Q): HA 4.069 4.069 4.070 -0.001 RESID 69 (Q): CA 58.470 58.470 58.264 0.206 RESID 69 (Q): CB 28.428 28.428 28.955 -0.527 RESID 69 (Q): H 8.060 8.060 8.413 -0.353 RESID 70 (T): N 106.728 106.728 112.184 -5.456 RESID 70 (T): HA 4.481 4.481 4.257 0.224 RESID 70 (T): CA 61.291 61.291 63.035 -1.744 RESID 70 (T): CB 69.415 69.415 68.784 0.631 RESID 70 (T): H 7.515 7.515 8.090 -0.575 RESID 71 (G): N 109.540 109.540 110.117 -0.577 RESID 71 (G): CA 45.553 45.553 44.529 1.024 RESID 71 (G): H 7.692 7.692 7.498 0.194 RESID 72 (S): N 114.540 114.540 115.639 -1.099 RESID 72 (S): HA 4.625 4.625 4.659 -0.034 RESID 72 (S): CA 57.319 57.319 57.282 0.036 RESID 72 (S): CB 64.599 64.599 65.267 -0.668 RESID 72 (S): H 8.045 8.045 7.957 0.088 RESID 73 (E): N 124.228 124.228 120.263 3.965 RESID 73 (E): HA 4.087 4.087 4.103 -0.016 RESID 73 (E): CA 59.380 59.380 60.129 -0.749 RESID 73 (E): CB 29.302 29.302 29.264 0.038 RESID 73 (E): H 9.092 9.092 9.039 0.053 RESID 74 (E): N 120.165 120.165 119.439 0.726 RESID 74 (E): HA 4.258 4.258 4.387 -0.129 RESID 74 (E): CA 60.306 60.306 58.417 1.889 RESID 74 (E): CB 29.462 29.462 29.913 -0.451 RESID 74 (E): H 8.665 8.665 7.882 0.783 RESID 75 (L): N 121.415 121.415 121.363 0.052 RESID 75 (L): HA 4.183 4.183 4.181 0.002 RESID 75 (L): CA 57.932 57.932 57.495 0.437 RESID 75 (L): CB 41.178 41.178 42.167 -0.989 RESID 75 (L): H 7.765 7.765 8.026 -0.261 RESID 76 (R): N 119.228 119.228 119.789 -0.561 RESID 76 (R): HA 3.933 3.933 3.975 -0.042 RESID 76 (R): CA 59.682 59.682 60.314 -0.632 RESID 76 (R): CB 29.197 29.197 30.263 -1.066 RESID 76 (R): H 7.868 7.868 8.219 -0.351 RESID 77 (S): N 114.228 114.228 116.109 -1.881 RESID 77 (S): HA 4.263 4.263 4.188 0.075 RESID 77 (S): CA 62.668 62.668 62.070 0.598 RESID 77 (S): CB 62.849 62.849 63.168 -0.319 RESID 77 (S): H 8.576 8.576 7.741 0.835 RESID 78 (L): N 125.790 125.790 122.934 2.856 RESID 78 (L): HA 4.421 4.421 4.245 0.176 RESID 78 (L): CA 58.962 58.962 57.910 1.052 RESID 78 (L): CB 41.918 41.918 41.161 0.756 RESID 78 (L): H 8.458 8.458 7.727 0.731 RESID 79 (Y): N 119.852 119.852 119.352 0.500 RESID 79 (Y): HA 3.661 3.661 4.063 -0.402 RESID 79 (Y): CA 62.802 62.802 61.702 1.100 RESID 79 (Y): CB 39.194 39.194 38.309 0.885 RESID 79 (Y): H 8.694 8.694 8.414 0.280 RESID 80 (N): N 117.040 117.040 117.738 -0.698 RESID 80 (N): HA 4.284 4.284 4.475 -0.191 RESID 80 (N): CA 55.787 55.787 56.632 -0.845 RESID 80 (N): CB 37.839 37.839 38.506 -0.667 RESID 80 (N): H 8.871 8.871 8.070 0.801 RESID 81 (T): N 115.790 115.790 118.449 -2.659 RESID 81 (T): HA 3.945 3.945 4.166 -0.221 RESID 81 (T): CA 67.855 67.855 66.831 1.024 RESID 81 (T): CB 69.140 69.140 68.839 0.301 RESID 81 (T): H 8.119 8.119 8.378 -0.259 RESID 82 (I): N 121.102 121.102 121.123 -0.021 RESID 82 (I): HA 3.668 3.668 3.738 -0.070 RESID 82 (I): CA 64.520 64.520 65.583 -1.063 RESID 82 (I): CB 36.486 36.486 37.224 -0.738 RESID 82 (I): H 8.090 8.090 8.772 -0.682 RESID 83 (A): N 125.165 125.165 122.779 2.386 RESID 83 (A): HA 3.891 3.891 3.843 0.048 RESID 83 (A): CA 55.855 55.855 55.195 0.660 RESID 83 (A): CB 17.841 17.841 17.815 0.026 RESID 83 (A): H 8.782 8.782 7.421 1.361 RESID 84 (V): N 117.665 117.665 118.709 -1.044 RESID 84 (V): HA 3.328 3.328 3.597 -0.269 RESID 84 (V): CA 67.465 67.465 66.369 1.096 RESID 84 (V): CB 30.695 30.695 31.455 -0.760 RESID 84 (V): H 7.795 7.795 7.614 0.181 RESID 85 (L): N 122.040 122.040 121.592 0.448 RESID 85 (L): HA 3.815 3.815 3.939 -0.124 RESID 85 (L): CA 58.310 58.310 58.306 0.004 RESID 85 (L): CB 42.148 42.148 42.004 0.144 RESID 85 (L): H 8.163 8.163 8.180 -0.017 RESID 86 (Y): N 118.915 118.915 120.138 -1.223 RESID 86 (Y): HA 3.912 3.912 4.030 -0.118 RESID 86 (Y): CA 62.818 62.818 61.735 1.083 RESID 86 (Y): CB 38.287 38.287 38.218 0.069 RESID 86 (Y): H 9.062 9.062 8.447 0.615 RESID 87 (C): N 116.102 116.102 116.650 -0.548 RESID 87 (C): HA 3.794 3.794 3.907 -0.113 RESID 87 (C): CA 65.966 65.966 64.551 1.415 RESID 87 (C): CB 46.557 46.557 26.591 19.966 RESID 87 (C): H 7.515 7.515 7.972 -0.457 RESID 88 (V): N 119.978 119.978 119.528 0.450 RESID 88 (V): HA 3.878 3.878 3.908 -0.030 RESID 88 (V): CA 66.421 66.421 66.140 0.281 RESID 88 (V): CB 31.587 31.587 31.659 -0.072 RESID 88 (V): H 8.429 8.429 7.286 1.143 RESID 89 (H): N 118.915 118.915 114.014 4.901 RESID 89 (H): HA 4.875 4.875 4.575 0.300 RESID 89 (H): CA 57.120 57.120 56.116 1.004 RESID 89 (H): CB 29.083 29.083 29.311 -0.228 RESID 89 (H): H 8.797 8.797 7.319 1.478 RESID 90 (Q): N 116.728 116.728 118.476 -1.748 RESID 90 (Q): HA 4.385 4.385 4.273 0.112 RESID 90 (Q): CA 55.289 55.289 54.525 0.764 RESID 90 (Q): CB 30.952 30.952 28.322 2.631 RESID 90 (Q): H 7.986 7.986 7.272 0.714 RESID 91 (R): N 115.165 115.165 115.880 -0.715 RESID 91 (R): HA 4.013 4.013 3.934 0.079 RESID 91 (R): CA 57.183 57.183 57.277 -0.094 RESID 91 (R): CB 26.049 26.049 26.861 -0.812 RESID 91 (R): H 7.883 7.883 7.603 0.280 RESID 92 (I): N 120.087 120.087 119.499 0.588 RESID 92 (I): HA 3.985 3.985 4.291 -0.306 RESID 92 (I): CA 60.656 60.656 60.180 0.476 RESID 92 (I): CB 38.930 38.930 40.998 -2.068 RESID 92 (I): H 8.335 8.335 8.030 0.305 RESID 93 (D): N 129.228 129.228 124.289 4.939 RESID 93 (D): HA 4.485 4.485 4.837 -0.352 RESID 93 (D): CA 55.043 55.043 52.652 2.391 RESID 93 (D): CB 40.396 40.396 40.645 -0.249 RESID 93 (D): H 8.620 8.620 8.557 0.063 RESID 94 (V): N 115.790 115.790 117.653 -1.863 RESID 94 (V): HA 4.633 4.633 3.919 0.714 RESID 94 (V): CA 59.120 59.120 62.687 -3.567 RESID 94 (V): CB 35.512 35.512 32.579 2.933 RESID 94 (V): H 7.751 7.751 7.699 0.052 RESID 95 (K): N 118.915 118.915 120.144 -1.229 RESID 95 (K): HA 4.393 4.393 4.273 0.120 RESID 95 (K): CA 56.671 56.671 57.817 -1.146 RESID 95 (K): CB 34.008 34.008 33.047 0.961 RESID 95 (K): H 9.239 9.239 8.624 0.615 RESID 96 (D): N 112.040 112.040 112.953 -0.913 RESID 96 (D): HA 5.562 5.562 5.332 0.230 RESID 96 (D): CA 52.829 52.829 52.724 0.105 RESID 96 (D): CB 44.604 44.604 43.037 1.567 RESID 96 (D): H 7.412 7.412 7.671 -0.259 RESID 97 (T): N 109.540 109.540 114.486 -4.946 RESID 97 (T): HA 3.661 3.661 4.117 -0.456 RESID 97 (T): CA 65.947 65.947 65.608 0.339 RESID 97 (T): CB 70.285 70.285 68.995 1.290 RESID 97 (T): H 7.250 7.250 8.300 -1.050 RESID 98 (K): N 121.102 121.102 122.217 -1.115 RESID 98 (K): HA 3.945 3.945 3.906 0.039 RESID 98 (K): CA 59.628 59.628 60.106 -0.478 RESID 98 (K): CB 31.927 31.927 32.177 -0.250 RESID 98 (K): H 7.868 7.868 8.215 -0.347 RESID 99 (E): N 119.228 119.228 118.569 0.659 RESID 99 (E): HA 4.077 4.077 4.047 0.030 RESID 99 (E): CA 59.795 59.795 59.240 0.555 RESID 99 (E): CB 30.246 30.246 29.283 0.963 RESID 99 (E): H 8.384 8.384 8.569 -0.185 RESID 100 (A): N 118.915 118.915 122.232 -3.317 RESID 100 (A): HA 4.386 4.386 4.073 0.313 RESID 100 (A): CA 55.396 55.396 54.983 0.413 RESID 100 (A): CB 19.759 19.759 18.378 1.381 RESID 100 (A): H 7.382 7.382 7.449 -0.067 RESID 101 (L): N 117.978 117.978 116.459 1.519 RESID 101 (L): HA 4.020 4.020 3.924 0.096 RESID 101 (L): CA 57.975 57.975 57.660 0.315 RESID 101 (L): CB 41.493 41.493 41.607 -0.114 RESID 101 (L): H 8.119 8.119 7.850 0.269 RESID 102 (D): N 120.478 120.478 119.473 1.005 RESID 102 (D): HA 4.367 4.367 4.517 -0.150 RESID 102 (D): CA 57.352 57.352 56.864 0.489 RESID 102 (D): CB 39.722 39.722 40.413 -0.691 RESID 102 (D): H 8.679 8.679 7.818 0.861 RESID 103 (K): N 120.165 120.165 120.651 -0.486 RESID 103 (K): HA 4.164 4.164 4.081 0.083 RESID 103 (K): CA 58.364 58.364 59.836 -1.472 RESID 103 (K): CB 31.532 31.532 32.728 -1.196 RESID 103 (K): H 8.207 8.207 7.822 0.385 RESID 104 (I): N 119.852 119.852 118.345 1.507 RESID 104 (I): HA 3.810 3.810 3.720 0.090 RESID 104 (I): CA 64.608 64.608 65.317 -0.709 RESID 104 (I): CB 37.434 37.434 37.676 -0.242 RESID 104 (I): H 8.163 8.163 8.057 0.106 RESID 105 (E): N 121.415 121.415 119.534 1.881 RESID 105 (E): HA 4.035 4.035 4.048 -0.013 RESID 105 (E): CA 59.634 59.634 59.248 0.386 RESID 105 (E): CB 32.756 32.756 29.477 3.279 RESID 105 (E): H 8.001 8.001 7.898 0.103 RESID 106 (E): N 119.228 119.228 119.291 -0.063 RESID 106 (E): HA 4.090 4.090 4.150 -0.060 RESID 106 (E): CA 59.267 59.267 58.908 0.359 RESID 106 (E): CB 29.597 29.597 29.919 -0.322 RESID 106 (E): H 8.031 8.031 7.835 0.196 RESID 107 (E): N 118.915 118.915 119.649 -0.734 RESID 107 (E): HA 4.073 4.073 4.068 0.005 RESID 107 (E): CA 59.341 59.341 59.095 0.246 RESID 107 (E): CB 29.870 29.870 29.821 0.049 RESID 107 (E): H 8.016 8.016 8.204 -0.188 RESID 108 (Q): N 118.290 118.290 118.458 -0.168 RESID 108 (Q): HA 4.147 4.147 4.047 0.100 RESID 108 (Q): CA 58.407 58.407 58.541 -0.134 RESID 108 (Q): CB 28.845 28.845 28.509 0.336 RESID 108 (Q): H 8.252 8.252 7.886 0.366 RESID 109 (N): N 118.290 118.290 117.062 1.228 RESID 109 (N): HA 4.617 4.617 4.520 0.097 RESID 109 (N): CA 54.882 54.882 55.470 -0.588 RESID 109 (N): CB 38.525 38.525 38.628 -0.103 RESID 109 (N): H 8.252 8.252 7.627 0.625 RESID 110 (K): N 120.478 120.478 119.092 1.386 RESID 110 (K): HA 4.230 4.230 4.124 0.106 RESID 110 (K): CA 58.311 58.311 58.956 -0.645 RESID 110 (K): CB 32.691 32.691 32.447 0.245 RESID 110 (K): H 8.031 8.031 7.418 0.613 RESID 111 (S): N 114.540 114.540 115.210 -0.670 RESID 111 (S): HA 4.368 4.368 4.248 0.120 RESID 111 (S): CA 59.764 59.764 61.653 -1.889 RESID 111 (S): CB 63.442 63.442 62.965 0.477 RESID 111 (S): H 8.031 8.031 7.695 0.336 RESID 112 (K): N 122.040 122.040 121.578 0.462 RESID 112 (K): HA 4.245 4.245 4.004 0.241 RESID 112 (K): CA 57.329 57.329 59.211 -1.882 RESID 112 (K): CB 32.775 32.775 32.206 0.569 RESID 112 (K): H 7.957 7.957 7.621 0.336 RESID 113 (K): N 120.790 120.790 118.343 2.447 RESID 113 (K): HA 4.150 4.150 4.018 0.132 RESID 113 (K): CA 59.134 59.134 59.104 0.030 RESID 113 (K): CB 32.766 32.766 32.386 0.380 RESID 113 (K): H 8.016 8.016 7.498 0.518 RESID 114 (K): N 121.728 121.728 119.082 2.646 RESID 114 (K): HA 4.263 4.263 4.166 0.097 RESID 114 (K): CA 57.185 57.185 58.321 -1.135 RESID 114 (K): CB 32.857 32.857 32.492 0.365 RESID 114 (K): H 8.119 8.119 7.819 0.300 RESID 115 (A): N 124.228 124.228 121.737 2.491 RESID 115 (A): HA 4.268 4.268 4.118 0.150 RESID 115 (A): CA 53.035 53.035 54.467 -1.432 RESID 115 (A): CB 19.038 19.038 18.922 0.117 RESID 115 (A): H 8.178 8.178 7.682 0.496 RESID 116 (Q): N 119.228 119.228 117.322 1.906 RESID 116 (Q): HA 4.248 4.248 4.358 -0.110 RESID 116 (Q): CA 56.549 56.549 55.896 0.653 RESID 116 (Q): H 8.237 8.237 7.782 0.455 RESID 117 (Q): N 120.478 120.478 117.047 3.431 RESID 117 (Q): HA 4.269 4.269 3.977 0.292 RESID 117 (Q): CA 56.324 56.324 56.529 -0.205 RESID 117 (Q): CB 29.606 29.606 27.931 1.675 RESID 117 (Q): H 8.266 8.266 8.213 0.053 RESID 118 (A): N 124.852 124.852 118.854 5.998 RESID 118 (A): HA 4.276 4.276 4.260 0.016 RESID 118 (A): CA 52.837 52.837 52.445 0.392 RESID 118 (A): CB 19.062 19.062 18.907 0.155 RESID 118 (A): H 8.266 8.266 7.970 0.296 RESID 119 (A): N 122.978 122.978 121.695 1.283 RESID 119 (A): HA 4.294 4.294 4.551 -0.257 RESID 119 (A): CA 52.637 52.637 52.533 0.104 RESID 119 (A): CB 19.201 19.201 18.324 0.877 RESID 119 (A): H 8.163 8.163 8.170 -0.007 RESID 120 (A): N 122.665 122.665 121.433 1.232 RESID 120 (A): HA 4.277 4.277 4.453 -0.176 RESID 120 (A): CA 52.736 52.736 53.749 -1.013 RESID 120 (A): CB 19.167 19.167 19.661 -0.494 RESID 120 (A): H 8.163 8.163 8.171 -0.008 RESID 121 (D): N 119.228 119.228 117.380 1.848 RESID 121 (D): HA 4.682 4.682 4.696 -0.013 RESID 121 (D): CA 54.264 54.264 54.539 -0.275 RESID 121 (D): CB 41.128 41.128 41.588 -0.460 RESID 121 (D): H 8.252 8.252 8.525 -0.273 RESID 122 (T): N 113.602 113.602 112.877 0.725 RESID 122 (T): HA 4.358 4.358 3.988 0.370 RESID 122 (T): CA 61.971 61.971 62.749 -0.778 RESID 122 (T): CB 69.586 69.586 67.914 1.672 RESID 122 (T): H 8.075 8.075 7.742 0.333 RESID 123 (G): N 110.478 110.478 108.782 1.696 RESID 123 (G): CA 45.603 45.603 45.932 -0.329 RESID 123 (G): H 8.414 8.414 8.397 0.017 RESID 124 (N): N 118.602 118.602 119.111 -0.509 RESID 124 (N): HA 4.608 4.608 4.651 -0.043 RESID 124 (N): CA 54.733 54.733 52.584 2.149 RESID 124 (N): CB 38.538 38.538 40.959 -2.421 RESID 124 (N): H 8.266 8.266 8.315 -0.049 RESID 125 (N): N 119.228 119.228 120.576 -1.348 RESID 125 (N): HA 4.724 4.724 4.961 -0.237 RESID 125 (N): CA 53.453 53.453 53.284 0.169 RESID 125 (N): CB 38.813 38.813 39.094 -0.282 RESID 125 (N): H 8.443 8.443 8.547 -0.104 RESID 126 (S): N 115.790 115.790 115.274 0.516 RESID 126 (S): HA 4.388 4.388 4.440 -0.052 RESID 126 (S): CA 58.851 58.851 58.046 0.805 RESID 126 (S): CB 63.926 63.926 64.228 -0.302 RESID 126 (S): H 8.266 8.266 8.403 -0.137 RESID 127 (Q): N 121.728 121.728 121.795 -0.067 RESID 127 (Q): HA 4.323 4.323 4.741 -0.418 RESID 127 (Q): CA 56.223 56.223 55.946 0.277 RESID 127 (Q): CB 29.168 29.168 29.927 -0.759 RESID 127 (Q): H 8.355 8.355 8.384 -0.029 RESID 128 (V): N 119.852 119.852 121.172 -1.320 RESID 128 (V): HA 4.109 4.109 4.492 -0.383 RESID 128 (V): CA 62.665 62.665 60.810 1.855 RESID 128 (V): CB 32.769 32.769 33.582 -0.813 RESID 128 (V): H 7.986 7.986 8.139 -0.153 RESID 129 (S): N 117.978 117.978 118.817 -0.839 RESID 129 (S): HA 4.136 4.136 4.663 -0.527 RESID 129 (S): CA 58.404 58.404 57.960 0.444 RESID 129 (S): CB 63.755 63.755 63.324 0.431 RESID 129 (S): H 8.252 8.252 8.194 0.058 RESID 130 (Q): N 121.728 121.728 124.524 -2.796 RESID 130 (Q): HA 4.355 4.355 4.513 -0.158 RESID 130 (Q): CA 56.150 56.150 55.646 0.504 RESID 130 (Q): CB 29.373 29.373 29.457 -0.084 RESID 130 (Q): H 8.355 8.355 8.666 -0.311 RESID 131 (N): N 118.290 118.290 123.952 -5.662 RESID 131 (N): HA 4.632 4.632 5.030 -0.398 RESID 131 (N): CA 53.568 53.568 53.710 -0.142 RESID 131 (N): H 8.252 8.252 8.848 -0.596 N HA C CA CB H RESID 4 (R): -1.022 -0.317 ----- 0.727 -2.843 0.330 RESID 5 (A): 0.220 -0.045 ----- -0.161 0.410 0.014 RESID 6 (S): -0.251 0.289 ----- -1.046 0.587 -0.022 RESID 7 (V): 1.104 -0.443 ----- 2.314 -0.482 0.144 RESID 8 (L): -4.599 0.159 ----- -1.096 2.110 -0.400 RESID 9 (S): -1.640 0.196 ----- -0.399 0.483 0.376 RESID 10 (G): 0.619 ----- ----- 0.699 ----- 0.243 RESID 11 (G): 1.239 ----- ----- 0.181 ----- 1.027 RESID 12 (E): -1.987 -0.064 ----- 0.241 1.814 0.203 RESID 13 (L): 0.361 0.045 ----- 0.142 -1.115 -0.105 RESID 14 (D): -3.295 -0.016 ----- -0.302 0.871 -0.190 RESID 15 (K): -4.270 -0.078 ----- -0.708 -0.280 -0.318 RESID 16 (W): -0.485 -0.232 ----- -0.659 1.695 0.141 RESID 17 (E): 11.965 0.193 ----- -0.999 0.037 -0.220 RESID 18 (K): -3.153 0.110 ----- -0.026 1.264 -0.152 RESID 19 (I): 4.495 -0.876 ----- 3.449 -2.504 0.390 RESID 20 (R): -0.583 -0.086 ----- 0.001 0.491 -0.606 RESID 21 (L): -1.273 0.029 ----- 1.320 -0.228 -0.514 RESID 22 (R): 5.140 0.269 ----- -0.844 -0.840 1.573 RESID 23 (P): ----- 0.001 ----- -1.220 -0.482 ----- RESID 24 (G): 6.069 ----- ----- 1.635 ----- 1.303 RESID 25 (G): 0.013 ----- ----- 0.279 ----- 0.796 RESID 26 (K): -1.480 -0.237 ----- 0.493 2.002 0.200 RESID 27 (K): -1.091 -0.277 ----- 2.491 -1.264 -0.088 RESID 28 (Q): 6.014 -0.008 ----- -0.018 1.460 0.227 RESID 29 (Y): 0.381 -0.828 ----- 2.319 -2.207 -0.470 RESID 30 (K): -3.202 0.307 ----- -0.813 2.481 1.416 RESID 31 (L): 3.795 0.225 ----- 0.998 -0.669 1.139 RESID 32 (K): -4.035 0.207 ----- -0.101 -0.376 -0.162 RESID 33 (H): 2.337 -0.058 ----- 3.555 2.163 0.327 RESID 34 (I): -1.006 0.130 ----- -1.318 -0.597 0.325 RESID 35 (V): 2.935 -0.069 ----- 0.024 0.484 -0.573 RESID 36 (W): -2.600 -0.020 ----- 0.184 -0.820 0.826 RESID 37 (A): 0.780 -0.287 ----- -0.091 -0.706 0.141 RESID 38 (S): -3.558 -0.133 ----- 0.748 -0.188 0.793 RESID 39 (R): -0.612 0.083 ----- -0.563 -0.320 -0.139 RESID 40 (E): 2.931 -0.216 ----- 0.434 0.318 0.743 RESID 41 (L): -4.186 -0.113 ----- 0.107 -1.857 0.034 RESID 42 (E): -1.311 -0.022 ----- 0.188 0.332 -0.273 RESID 43 (R): 0.956 -0.027 ----- 0.652 -0.391 -0.270 RESID 44 (F): -1.045 -0.034 ----- 0.317 0.560 -0.209 RESID 45 (A): -0.579 0.056 ----- 0.226 -0.784 0.244 RESID 46 (V): 0.496 -0.120 ----- 0.671 0.045 -0.043 RESID 47 (N): -0.227 -0.205 ----- -1.081 -0.249 -0.407 RESID 48 (P): ----- -0.193 ----- 0.085 -0.159 ----- RESID 49 (G): 1.155 ----- ----- 1.498 ----- 0.475 RESID 50 (L): 2.849 -0.318 ----- 2.362 -1.090 0.464 RESID 51 (L): -7.621 0.076 ----- -0.701 0.588 -0.089 RESID 52 (E): 0.203 -0.181 ----- 1.530 1.778 -1.045 RESID 53 (T): 12.741 -0.002 ----- -1.382 1.610 -0.182 RESID 54 (S): -1.538 -0.085 ----- 1.225 -0.397 0.375 RESID 55 (E): 1.153 -0.236 ----- 0.984 -0.630 0.410 RESID 56 (G): 2.622 ----- ----- 0.525 ----- 0.323 RESID 57 (C): -0.438 -0.041 ----- 0.610 20.111 0.204 RESID 58 (R): -0.522 -0.275 ----- 0.274 -0.294 0.791 RESID 59 (Q): 1.990 -0.038 ----- 0.555 -0.450 0.363 RESID 60 (I): 0.592 -0.138 ----- 0.727 -0.222 0.405 RESID 61 (L): -0.907 -0.293 ----- 1.034 -0.818 -0.223 RESID 62 (G): -3.325 ----- ----- 0.105 ----- -0.668 RESID 63 (Q): 1.356 -0.227 ----- 1.082 0.109 0.095 RESID 64 (L): -2.051 0.066 ----- 0.403 2.190 0.937 RESID 65 (Q): 0.617 0.023 ----- 1.871 -1.964 -0.038 RESID 66 (P): ----- 0.083 ----- 1.336 -0.149 ----- RESID 67 (S): -1.218 -0.060 ----- 2.906 1.687 0.134 RESID 68 (L): -0.802 -0.098 ----- 0.906 0.037 0.382 RESID 69 (Q): -1.760 -0.001 ----- 0.206 -0.527 -0.353 RESID 70 (T): -5.456 0.224 ----- -1.744 0.631 -0.575 RESID 71 (G): -0.577 ----- ----- 1.024 ----- 0.194 RESID 72 (S): -1.099 -0.034 ----- 0.036 -0.668 0.088 RESID 73 (E): 3.965 -0.016 ----- -0.749 0.038 0.053 RESID 74 (E): 0.726 -0.129 ----- 1.889 -0.451 0.783 RESID 75 (L): 0.052 0.002 ----- 0.437 -0.989 -0.261 RESID 76 (R): -0.561 -0.042 ----- -0.632 -1.066 -0.351 RESID 77 (S): -1.881 0.075 ----- 0.598 -0.319 0.835 RESID 78 (L): 2.856 0.176 ----- 1.052 0.756 0.731 RESID 79 (Y): 0.500 -0.402 ----- 1.100 0.885 0.280 RESID 80 (N): -0.698 -0.191 ----- -0.845 -0.667 0.801 RESID 81 (T): -2.659 -0.221 ----- 1.024 0.301 -0.259 RESID 82 (I): -0.021 -0.070 ----- -1.063 -0.738 -0.682 RESID 83 (A): 2.386 0.048 ----- 0.660 0.026 1.361 RESID 84 (V): -1.044 -0.269 ----- 1.096 -0.760 0.181 RESID 85 (L): 0.448 -0.124 ----- 0.004 0.144 -0.017 RESID 86 (Y): -1.223 -0.118 ----- 1.083 0.069 0.615 RESID 87 (C): -0.548 -0.113 ----- 1.415 19.966 -0.457 RESID 88 (V): 0.450 -0.030 ----- 0.281 -0.072 1.143 RESID 89 (H): 4.901 0.300 ----- 1.004 -0.228 1.478 RESID 90 (Q): -1.748 0.112 ----- 0.764 2.631 0.714 RESID 91 (R): -0.715 0.079 ----- -0.094 -0.812 0.280 RESID 92 (I): 0.588 -0.306 ----- 0.476 -2.068 0.305 RESID 93 (D): 4.939 -0.352 ----- 2.391 -0.249 0.063 RESID 94 (V): -1.863 0.714 ----- -3.567 2.933 0.052 RESID 95 (K): -1.229 0.120 ----- -1.146 0.961 0.615 RESID 96 (D): -0.913 0.230 ----- 0.105 1.567 -0.259 RESID 97 (T): -4.946 -0.456 ----- 0.339 1.290 -1.050 RESID 98 (K): -1.115 0.039 ----- -0.478 -0.250 -0.347 RESID 99 (E): 0.659 0.030 ----- 0.555 0.963 -0.185 RESID 100 (A): -3.317 0.313 ----- 0.413 1.381 -0.067 RESID 101 (L): 1.519 0.096 ----- 0.315 -0.114 0.269 RESID 102 (D): 1.005 -0.150 ----- 0.489 -0.691 0.861 RESID 103 (K): -0.486 0.083 ----- -1.472 -1.196 0.385 RESID 104 (I): 1.507 0.090 ----- -0.709 -0.242 0.106 RESID 105 (E): 1.881 -0.013 ----- 0.386 3.279 0.103 RESID 106 (E): -0.063 -0.060 ----- 0.359 -0.322 0.196 RESID 107 (E): -0.734 0.005 ----- 0.246 0.049 -0.188 RESID 108 (Q): -0.168 0.100 ----- -0.134 0.336 0.366 RESID 109 (N): 1.228 0.097 ----- -0.588 -0.103 0.625 RESID 110 (K): 1.386 0.106 ----- -0.645 0.245 0.613 RESID 111 (S): -0.670 0.120 ----- -1.889 0.477 0.336 RESID 112 (K): 0.462 0.241 ----- -1.882 0.569 0.336 RESID 113 (K): 2.447 0.132 ----- 0.030 0.380 0.518 RESID 114 (K): 2.646 0.097 ----- -1.135 0.365 0.300 RESID 115 (A): 2.491 0.150 ----- -1.432 0.117 0.496 RESID 116 (Q): 1.906 -0.110 ----- 0.653 ----- 0.455 RESID 117 (Q): 3.431 0.292 ----- -0.205 1.675 0.053 RESID 118 (A): 5.998 0.016 ----- 0.392 0.155 0.296 RESID 119 (A): 1.283 -0.257 ----- 0.104 0.877 -0.007 RESID 120 (A): 1.232 -0.176 ----- -1.013 -0.494 -0.008 RESID 121 (D): 1.848 -0.013 ----- -0.275 -0.460 -0.273 RESID 122 (T): 0.725 0.370 ----- -0.778 1.672 0.333 RESID 123 (G): 1.696 ----- ----- -0.329 ----- 0.017 RESID 124 (N): -0.509 -0.043 ----- 2.149 -2.421 -0.049 RESID 125 (N): -1.348 -0.237 ----- 0.169 -0.282 -0.104 RESID 126 (S): 0.516 -0.052 ----- 0.805 -0.302 -0.137 RESID 127 (Q): -0.067 -0.418 ----- 0.277 -0.759 -0.029 RESID 128 (V): -1.320 -0.383 ----- 1.855 -0.813 -0.153 RESID 129 (S): -0.839 -0.527 ----- 0.444 0.431 0.058 RESID 130 (Q): -2.796 -0.158 ----- 0.504 -0.084 -0.311 RESID 131 (N): -5.662 -0.398 ----- -0.142 ----- -0.596 DATA CS_STAT_INFO N RMS: 2.855 ppm Count: 126 Average Difference: -0.161 +/- 2.861 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 138 Average Difference: 0.027 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.124 ppm Count: 129 Average Difference: -0.277 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 2.843 ppm Count: 118 Average Difference: -0.398 +/- 2.827 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 126 Average Difference: -0.171 +/- 0.496 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.842 123.842 124.064 -0.222 RESID 3 (A): HA 4.328 4.328 4.287 0.041 RESID 3 (A): CA 52.537 52.537 52.517 0.020 RESID 3 (A): CB 17.251 17.251 19.401 -2.150 RESID 3 (A): H 8.183 8.183 8.166 0.017 RESID 4 (R): N 120.165 120.165 122.590 -2.425 RESID 4 (R): HA 4.256 4.256 4.457 -0.201 RESID 4 (R): CA 55.965 55.965 56.378 -0.413 RESID 4 (R): CB 30.961 30.961 31.208 -0.247 RESID 4 (R): H 8.429 8.429 8.550 -0.121 RESID 5 (A): N 125.165 125.165 128.927 -3.762 RESID 5 (A): HA 4.282 4.282 4.652 -0.370 RESID 5 (A): CA 52.371 52.371 51.664 0.707 RESID 5 (A): CB 19.672 19.672 19.820 -0.147 RESID 5 (A): H 8.370 8.370 8.386 -0.016 RESID 6 (S): N 114.540 114.540 117.951 -3.411 RESID 6 (S): HA 4.479 4.479 4.732 -0.253 RESID 6 (S): CA 57.804 57.804 57.558 0.246 RESID 6 (S): CB 64.034 64.034 64.769 -0.735 RESID 6 (S): H 8.134 8.134 8.289 -0.155 RESID 7 (V): N 121.415 121.415 122.173 -0.758 RESID 7 (V): HA 3.617 3.617 4.083 -0.466 RESID 7 (V): CA 65.711 65.711 63.549 2.162 RESID 7 (V): CB 31.936 31.936 32.070 -0.134 RESID 7 (V): H 8.119 8.119 8.217 -0.098 RESID 8 (L): N 115.478 115.478 120.065 -4.587 RESID 8 (L): HA 4.914 4.914 4.757 0.157 RESID 8 (L): CA 52.475 52.475 53.382 -0.907 RESID 8 (L): CB 44.314 44.314 42.457 1.857 RESID 8 (L): H 7.382 7.382 7.597 -0.215 RESID 9 (S): N 118.290 118.290 120.204 -1.914 RESID 9 (S): HA 4.606 4.606 4.427 0.179 RESID 9 (S): CA 57.197 57.197 57.899 -0.702 RESID 9 (S): CB 65.426 65.426 64.933 0.493 RESID 9 (S): H 9.166 9.166 8.886 0.280 RESID 10 (G): N 109.228 109.228 108.464 0.764 RESID 10 (G): CA 47.674 47.674 46.911 0.763 RESID 10 (G): H 8.959 8.959 8.687 0.272 RESID 11 (G): N 111.102 111.102 109.879 1.223 RESID 11 (G): CA 46.661 46.661 46.494 0.167 RESID 11 (G): H 8.782 8.782 7.829 0.953 RESID 12 (E): N 120.165 120.165 122.156 -1.991 RESID 12 (E): HA 3.950 3.950 4.049 -0.099 RESID 12 (E): CA 59.096 59.096 58.753 0.343 RESID 12 (E): CB 31.290 31.290 29.554 1.736 RESID 12 (E): H 7.751 7.751 7.535 0.216 RESID 13 (L): N 121.415 121.415 122.068 -0.653 RESID 13 (L): HA 4.108 4.108 4.011 0.097 RESID 13 (L): CA 58.062 58.062 58.385 -0.323 RESID 13 (L): CB 40.936 40.936 41.798 -0.862 RESID 13 (L): H 8.340 8.340 8.426 -0.086 RESID 14 (D): N 116.415 116.415 118.648 -2.233 RESID 14 (D): HA 4.393 4.393 4.365 0.028 RESID 14 (D): CA 57.136 57.136 57.272 -0.136 RESID 14 (D): CB 41.086 41.086 40.396 0.690 RESID 14 (D): H 7.574 7.574 7.864 -0.290 RESID 15 (K): N 115.478 115.478 119.451 -3.973 RESID 15 (K): HA 4.046 4.046 4.130 -0.084 RESID 15 (K): CA 58.402 58.402 59.005 -0.603 RESID 15 (K): CB 32.359 32.359 32.469 -0.110 RESID 15 (K): H 7.117 7.117 7.538 -0.421 RESID 16 (W): N 121.693 121.693 122.203 -0.510 RESID 16 (W): HA 4.025 4.025 4.275 -0.250 RESID 16 (W): CA 60.286 60.286 60.729 -0.443 RESID 16 (W): CB 31.113 31.113 29.479 1.635 RESID 16 (W): H 8.646 8.646 8.586 0.060 RESID 17 (E): N 127.710 127.710 115.650 12.060 RESID 17 (E): HA 4.691 4.691 4.495 0.196 RESID 17 (E): CA 56.769 56.769 57.783 -1.014 RESID 17 (E): CB 29.745 29.745 29.712 0.034 RESID 17 (E): H 7.571 7.571 7.881 -0.310 RESID 18 (K): N 115.790 115.790 119.503 -3.713 RESID 18 (K): HA 4.497 4.497 4.376 0.121 RESID 18 (K): CA 55.569 55.569 55.617 -0.048 RESID 18 (K): CB 33.939 33.939 32.803 1.136 RESID 18 (K): H 7.456 7.456 7.622 -0.166 RESID 19 (I): N 124.228 124.228 119.659 4.569 RESID 19 (I): HA 3.557 3.557 4.458 -0.901 RESID 19 (I): CA 63.120 63.120 59.664 3.456 RESID 19 (I): CB 38.182 38.182 41.047 -2.865 RESID 19 (I): H 7.633 7.633 7.189 0.444 RESID 20 (R): N 125.790 125.790 124.644 1.146 RESID 20 (R): HA 4.428 4.428 4.663 -0.235 RESID 20 (R): CA 56.495 56.495 55.898 0.597 RESID 20 (R): CB 31.537 31.537 31.297 0.240 RESID 20 (R): H 8.031 8.031 8.637 -0.606 RESID 21 (L): N 120.165 120.165 121.841 -1.676 RESID 21 (L): HA 3.431 3.431 3.888 -0.457 RESID 21 (L): CA 58.235 58.235 56.662 1.573 RESID 21 (L): CB 41.554 41.554 42.037 -0.483 RESID 21 (L): H 7.810 7.810 7.772 0.038 RESID 22 (R): N 119.540 119.540 115.995 3.545 RESID 22 (R): HA 4.845 4.845 4.646 0.199 RESID 22 (R): CA 52.844 52.844 53.284 -0.440 RESID 22 (R): CB 31.617 31.617 32.107 -0.490 RESID 22 (R): H 8.974 8.974 7.626 1.348 RESID 23 (P): HA 4.360 4.360 4.606 -0.246 RESID 23 (P): CA 63.436 63.436 64.579 -1.143 RESID 23 (P): CB 31.565 31.565 32.216 -0.651 RESID 24 (G): N 112.665 112.665 105.678 6.987 RESID 24 (G): CA 45.805 45.805 44.516 1.289 RESID 24 (G): H 9.138 9.138 8.221 0.917 RESID 25 (G): N 107.978 107.978 108.205 -0.227 RESID 25 (G): CA 44.572 44.572 44.002 0.570 RESID 25 (G): H 8.134 8.134 7.216 0.918 RESID 26 (K): N 117.665 117.665 118.686 -1.021 RESID 26 (K): HA 4.264 4.264 4.360 -0.096 RESID 26 (K): CA 56.853 56.853 56.216 0.637 RESID 26 (K): CB 34.056 34.056 33.208 0.848 RESID 26 (K): H 8.665 8.665 8.313 0.352 RESID 27 (K): N 117.925 117.925 121.685 -3.760 RESID 27 (K): HA 4.311 4.311 4.128 0.183 RESID 27 (K): CA 57.211 57.211 57.292 -0.081 RESID 27 (K): CB 33.878 33.878 32.824 1.054 RESID 27 (K): H 7.817 7.817 8.078 -0.261 RESID 28 (Q): N 122.978 122.978 119.813 3.165 RESID 28 (Q): HA 4.816 4.816 4.893 -0.077 RESID 28 (Q): CA 54.473 54.473 54.651 -0.178 RESID 28 (Q): CB 34.054 34.054 30.667 3.387 RESID 28 (Q): H 8.458 8.458 8.248 0.210 RESID 29 (Y): N 119.540 119.540 119.095 0.445 RESID 29 (Y): HA 3.732 3.732 4.667 -0.935 RESID 29 (Y): CA 61.010 61.010 58.288 2.722 RESID 29 (Y): CB 37.216 37.216 40.152 -2.936 RESID 29 (Y): H 7.824 7.824 8.251 -0.427 RESID 30 (K): N 117.978 117.978 120.901 -2.923 RESID 30 (K): HA 5.216 5.216 4.876 0.340 RESID 30 (K): CA 54.065 54.065 54.906 -0.841 RESID 30 (K): CB 38.588 38.588 36.182 2.406 RESID 30 (K): H 10.610 10.610 9.010 1.600 RESID 31 (L): N 128.602 128.602 124.800 3.802 RESID 31 (L): HA 4.181 4.181 3.952 0.229 RESID 31 (L): CA 59.234 59.234 58.462 0.772 RESID 31 (L): CB 41.002 41.002 41.736 -0.735 RESID 31 (L): H 9.991 9.991 8.884 1.107 RESID 32 (K): N 115.165 115.165 118.961 -3.796 RESID 32 (K): HA 4.145 4.145 3.933 0.212 RESID 32 (K): CA 59.097 59.097 59.544 -0.447 RESID 32 (K): CB 31.559 31.559 31.989 -0.430 RESID 32 (K): H 8.399 8.399 8.530 -0.131 RESID 33 (H): N 119.540 119.540 117.569 1.971 RESID 33 (H): HA 4.604 4.604 4.654 -0.050 RESID 33 (H): CA 62.891 62.891 59.198 3.693 RESID 33 (H): CB 32.784 32.784 30.544 2.240 RESID 33 (H): H 8.193 8.193 7.832 0.361 RESID 34 (I): N 119.540 119.540 120.706 -1.166 RESID 34 (I): HA 3.794 3.794 3.693 0.101 RESID 34 (I): CA 63.848 63.848 65.304 -1.456 RESID 34 (I): CB 36.979 36.979 37.498 -0.519 RESID 34 (I): H 7.898 7.898 7.596 0.302 RESID 35 (V): N 122.040 122.040 118.682 3.358 RESID 35 (V): HA 3.612 3.612 3.733 -0.121 RESID 35 (V): CA 66.746 66.746 66.746 0.000 RESID 35 (V): CB 32.142 32.142 31.319 0.823 RESID 35 (V): H 7.706 7.706 8.273 -0.567 RESID 36 (W): N 119.986 119.986 122.323 -2.337 RESID 36 (W): HA 4.233 4.233 4.180 0.053 RESID 36 (W): CA 62.110 62.110 62.133 -0.023 RESID 36 (W): CB 28.412 28.412 29.209 -0.797 RESID 36 (W): H 8.452 8.452 7.829 0.623 RESID 37 (A): N 120.478 120.478 120.058 0.420 RESID 37 (A): HA 3.392 3.392 3.575 -0.183 RESID 37 (A): CA 55.137 55.137 55.272 -0.135 RESID 37 (A): CB 17.430 17.430 18.081 -0.651 RESID 37 (A): H 8.311 8.311 8.293 0.018 RESID 38 (S): N 111.415 111.415 113.412 -1.997 RESID 38 (S): HA 3.906 3.906 3.950 -0.044 RESID 38 (S): CA 62.801 62.801 61.962 0.839 RESID 38 (S): CB 62.829 62.829 62.982 -0.153 RESID 38 (S): H 8.259 8.259 7.618 0.641 RESID 39 (R): N 119.852 119.852 120.685 -0.833 RESID 39 (R): HA 4.146 4.146 3.952 0.194 RESID 39 (R): CA 58.410 58.410 59.255 -0.845 RESID 39 (R): CB 30.008 30.008 30.108 -0.100 RESID 39 (R): H 7.559 7.559 7.298 0.261 RESID 40 (E): N 121.102 121.102 119.304 1.798 RESID 40 (E): HA 3.787 3.787 3.782 0.005 RESID 40 (E): CA 58.281 58.281 58.441 -0.161 RESID 40 (E): CB 29.674 29.674 28.705 0.969 RESID 40 (E): H 8.222 8.222 7.461 0.761 RESID 41 (L): N 117.040 117.040 120.589 -3.549 RESID 41 (L): HA 3.960 3.960 4.057 -0.097 RESID 41 (L): CA 58.297 58.297 58.181 0.116 RESID 41 (L): CB 40.180 40.180 41.850 -1.670 RESID 41 (L): H 8.016 8.016 8.262 -0.246 RESID 42 (E): N 117.352 117.352 118.121 -0.769 RESID 42 (E): HA 4.127 4.127 4.099 0.028 RESID 42 (E): CA 59.571 59.571 59.292 0.279 RESID 42 (E): CB 29.665 29.665 29.177 0.488 RESID 42 (E): H 7.559 7.559 7.751 -0.192 RESID 43 (R): N 119.540 119.540 119.028 0.512 RESID 43 (R): HA 4.027 4.027 4.004 0.023 RESID 43 (R): CA 58.601 58.601 58.396 0.205 RESID 43 (R): CB 29.665 29.665 30.031 -0.366 RESID 43 (R): H 7.647 7.647 7.173 0.474 RESID 44 (F): N 117.665 117.665 118.321 -0.656 RESID 44 (F): HA 4.616 4.616 4.655 -0.039 RESID 44 (F): CA 57.425 57.425 56.782 0.642 RESID 44 (F): CB 39.154 39.154 38.277 0.877 RESID 44 (F): H 7.529 7.529 7.624 -0.095 RESID 45 (A): N 118.915 118.915 119.543 -0.628 RESID 45 (A): HA 4.015 4.015 3.954 0.061 RESID 45 (A): CA 53.414 53.414 53.223 0.191 RESID 45 (A): CB 16.281 16.281 17.136 -0.855 RESID 45 (A): H 7.928 7.928 7.709 0.219 RESID 46 (V): N 119.540 119.540 119.314 0.226 RESID 46 (V): HA 4.095 4.095 4.210 -0.115 RESID 46 (V): CA 60.789 60.789 60.162 0.627 RESID 46 (V): CB 33.420 33.420 33.106 0.314 RESID 46 (V): H 7.765 7.765 7.652 0.113 RESID 47 (N): N 125.790 125.790 127.036 -1.246 RESID 47 (N): HA 4.646 4.646 4.738 -0.092 RESID 47 (N): CA 50.997 50.997 53.152 -2.155 RESID 47 (N): CB 39.086 39.086 38.334 0.752 RESID 47 (N): H 8.399 8.399 8.798 -0.399 RESID 48 (P): HA 4.222 4.222 4.374 -0.152 RESID 48 (P): CA 64.314 64.314 64.239 0.075 RESID 48 (P): CB 31.740 31.740 31.961 -0.221 RESID 49 (G): N 108.290 108.290 106.924 1.366 RESID 49 (G): CA 46.530 46.530 45.127 1.403 RESID 49 (G): H 8.620 8.620 8.263 0.357 RESID 50 (L): N 121.728 121.728 120.003 1.725 RESID 50 (L): HA 4.137 4.137 4.535 -0.398 RESID 50 (L): CA 57.299 57.299 54.148 3.151 RESID 50 (L): CB 41.563 41.563 41.051 0.512 RESID 50 (L): H 7.765 7.765 7.287 0.478 RESID 51 (L): N 112.040 112.040 117.423 -5.383 RESID 51 (L): HA 4.226 4.226 4.540 -0.314 RESID 51 (L): CA 56.507 56.507 55.664 0.843 RESID 51 (L): CB 42.490 42.490 43.501 -1.011 RESID 51 (L): H 7.412 7.412 7.408 0.004 RESID 52 (E): N 114.540 114.540 117.903 -3.363 RESID 52 (E): HA 4.055 4.055 4.176 -0.121 RESID 52 (E): CA 58.384 58.384 57.461 0.923 RESID 52 (E): CB 31.058 31.058 29.435 1.623 RESID 52 (E): H 7.500 7.500 8.482 -0.982 RESID 53 (T): N 122.978 122.978 108.849 14.129 RESID 53 (T): HA 4.402 4.402 4.401 0.001 RESID 53 (T): CA 58.306 58.306 59.197 -0.891 RESID 53 (T): CB 73.222 73.222 71.745 1.477 RESID 53 (T): H 7.235 7.235 7.406 -0.171 RESID 54 (S): N 119.228 119.228 120.690 -1.462 RESID 54 (S): HA 4.043 4.043 4.148 -0.105 RESID 54 (S): CA 62.657 62.657 61.513 1.144 RESID 54 (S): CB 62.562 62.562 62.987 -0.425 RESID 54 (S): H 9.313 9.313 8.946 0.367 RESID 55 (E): N 121.233 121.233 119.642 1.591 RESID 55 (E): HA 4.069 4.069 4.275 -0.206 RESID 55 (E): CA 59.675 59.675 58.786 0.889 RESID 55 (E): CB 28.999 28.999 29.503 -0.503 RESID 55 (E): H 8.975 8.975 8.533 0.442 RESID 56 (G): N 110.790 110.790 108.740 2.050 RESID 56 (G): CA 47.866 47.866 47.298 0.568 RESID 56 (G): H 8.517 8.517 8.347 0.170 RESID 57 (C): N 118.602 118.602 119.755 -1.153 RESID 57 (C): HA 4.024 4.024 4.223 -0.199 RESID 57 (C): CA 64.602 64.602 62.010 2.592 RESID 57 (C): CB 47.795 47.795 26.876 20.919 RESID 57 (C): H 8.134 8.134 7.975 0.159 RESID 58 (R): N 119.540 119.540 120.113 -0.573 RESID 58 (R): HA 3.550 3.550 3.801 -0.251 RESID 58 (R): CA 59.707 59.707 59.944 -0.237 RESID 58 (R): CB 29.449 29.449 29.983 -0.534 RESID 58 (R): H 8.488 8.488 7.753 0.735 RESID 59 (Q): N 119.852 119.852 117.825 2.027 RESID 59 (Q): HA 4.052 4.052 4.114 -0.062 RESID 59 (Q): CA 59.400 59.400 58.353 1.047 RESID 59 (Q): CB 28.234 28.234 28.351 -0.117 RESID 59 (Q): H 8.016 8.016 7.657 0.359 RESID 60 (I): N 120.790 120.790 120.522 0.268 RESID 60 (I): HA 3.612 3.612 3.751 -0.139 RESID 60 (I): CA 65.651 65.651 64.930 0.721 RESID 60 (I): CB 37.850 37.850 38.040 -0.190 RESID 60 (I): H 8.163 8.163 7.557 0.606 RESID 61 (L): N 118.915 118.915 120.371 -1.456 RESID 61 (L): HA 3.895 3.895 4.092 -0.197 RESID 61 (L): CA 58.654 58.654 57.843 0.811 RESID 61 (L): CB 40.776 40.776 41.616 -0.840 RESID 61 (L): H 8.370 8.370 8.690 -0.320 RESID 62 (G): N 104.332 104.332 106.920 -2.588 RESID 62 (G): CA 47.184 47.184 47.083 0.101 RESID 62 (G): H 7.883 7.883 8.435 -0.552 RESID 63 (Q): N 119.852 119.852 118.629 1.223 RESID 63 (Q): HA 4.148 4.148 4.285 -0.137 RESID 63 (Q): CA 57.873 57.873 57.199 0.674 RESID 63 (Q): CB 29.115 29.115 29.154 -0.039 RESID 63 (Q): H 7.795 7.795 7.762 0.033 RESID 64 (L): N 117.040 117.040 120.425 -3.385 RESID 64 (L): HA 4.258 4.258 4.008 0.250 RESID 64 (L): CA 56.183 56.183 56.691 -0.508 RESID 64 (L): CB 44.198 44.198 41.988 2.210 RESID 64 (L): H 8.252 8.252 7.565 0.687 RESID 65 (Q): N 118.915 118.915 119.828 -0.913 RESID 65 (Q): HA 3.779 3.779 3.816 -0.037 RESID 65 (Q): CA 61.547 61.547 60.982 0.565 RESID 65 (Q): CB 25.864 25.864 26.876 -1.012 RESID 65 (Q): H 8.104 8.104 8.538 -0.434 RESID 66 (P): HA 4.383 4.383 4.328 0.055 RESID 66 (P): CA 65.917 65.917 64.908 1.009 RESID 66 (P): CB 31.099 31.099 31.313 -0.214 RESID 67 (S): N 111.415 111.415 114.501 -3.086 RESID 67 (S): HA 4.493 4.493 4.302 0.191 RESID 67 (S): CA 59.696 59.696 60.420 -0.724 RESID 67 (S): CB 64.031 64.031 63.046 0.985 RESID 67 (S): H 7.824 7.824 7.467 0.357 RESID 68 (L): N 121.102 121.102 121.972 -0.870 RESID 68 (L): HA 3.816 3.816 3.828 -0.012 RESID 68 (L): CA 57.948 57.948 58.024 -0.076 RESID 68 (L): CB 41.769 41.769 41.444 0.325 RESID 68 (L): H 7.647 7.647 8.019 -0.372 RESID 69 (Q): N 116.415 116.415 118.470 -2.055 RESID 69 (Q): HA 4.069 4.069 4.076 -0.007 RESID 69 (Q): CA 58.470 58.470 58.381 0.089 RESID 69 (Q): CB 28.428 28.428 29.071 -0.643 RESID 69 (Q): H 8.060 8.060 8.352 -0.292 RESID 70 (T): N 106.728 106.728 112.048 -5.320 RESID 70 (T): HA 4.481 4.481 4.509 -0.028 RESID 70 (T): CA 61.291 61.291 61.383 -0.091 RESID 70 (T): CB 69.415 69.415 69.196 0.219 RESID 70 (T): H 7.515 7.515 7.598 -0.083 RESID 71 (G): N 109.540 109.540 110.247 -0.707 RESID 71 (G): CA 45.553 45.553 43.890 1.663 RESID 71 (G): H 7.692 7.692 7.501 0.191 RESID 72 (S): N 114.540 114.540 115.359 -0.819 RESID 72 (S): HA 4.625 4.625 4.580 0.045 RESID 72 (S): CA 57.319 57.319 57.487 -0.168 RESID 72 (S): CB 64.599 64.599 64.831 -0.232 RESID 72 (S): H 8.045 8.045 8.060 -0.015 RESID 73 (E): N 124.228 124.228 121.088 3.140 RESID 73 (E): HA 4.087 4.087 4.055 0.032 RESID 73 (E): CA 59.380 59.380 59.680 -0.300 RESID 73 (E): CB 29.302 29.302 29.573 -0.271 RESID 73 (E): H 9.092 9.092 8.988 0.104 RESID 74 (E): N 120.165 120.165 118.932 1.233 RESID 74 (E): HA 4.258 4.258 4.329 -0.071 RESID 74 (E): CA 60.306 60.306 59.113 1.193 RESID 74 (E): CB 29.462 29.462 29.693 -0.231 RESID 74 (E): H 8.665 8.665 7.753 0.912 RESID 75 (L): N 121.415 121.415 121.137 0.278 RESID 75 (L): HA 4.183 4.183 4.045 0.138 RESID 75 (L): CA 57.932 57.932 58.296 -0.364 RESID 75 (L): CB 41.178 41.178 41.992 -0.814 RESID 75 (L): H 7.765 7.765 7.788 -0.023 RESID 76 (R): N 119.228 119.228 118.618 0.610 RESID 76 (R): HA 3.933 3.933 3.954 -0.021 RESID 76 (R): CA 59.682 59.682 60.161 -0.479 RESID 76 (R): CB 29.197 29.197 30.111 -0.914 RESID 76 (R): H 7.868 7.868 8.149 -0.281 RESID 77 (S): N 114.228 114.228 115.872 -1.644 RESID 77 (S): HA 4.263 4.263 4.237 0.026 RESID 77 (S): CA 62.668 62.668 62.703 -0.035 RESID 77 (S): CB 62.849 62.849 62.929 -0.080 RESID 77 (S): H 8.576 8.576 8.053 0.523 RESID 78 (L): N 125.790 125.790 123.419 2.371 RESID 78 (L): HA 4.421 4.421 4.264 0.157 RESID 78 (L): CA 58.962 58.962 58.195 0.767 RESID 78 (L): CB 41.918 41.918 41.278 0.640 RESID 78 (L): H 8.458 8.458 8.069 0.389 RESID 79 (Y): N 119.852 119.852 119.323 0.529 RESID 79 (Y): HA 3.661 3.661 4.003 -0.342 RESID 79 (Y): CA 62.802 62.802 62.107 0.695 RESID 79 (Y): CB 39.194 39.194 38.154 1.040 RESID 79 (Y): H 8.694 8.694 8.476 0.218 RESID 80 (N): N 117.040 117.040 117.922 -0.882 RESID 80 (N): HA 4.284 4.284 4.529 -0.245 RESID 80 (N): CA 55.787 55.787 56.600 -0.813 RESID 80 (N): CB 37.839 37.839 38.425 -0.586 RESID 80 (N): H 8.871 8.871 8.107 0.764 RESID 81 (T): N 115.790 115.790 118.801 -3.011 RESID 81 (T): HA 3.945 3.945 4.178 -0.233 RESID 81 (T): CA 67.855 67.855 67.457 0.398 RESID 81 (T): CB 69.140 69.140 69.121 0.019 RESID 81 (T): H 8.119 8.119 8.359 -0.240 RESID 82 (I): N 121.102 121.102 121.193 -0.091 RESID 82 (I): HA 3.668 3.668 3.724 -0.056 RESID 82 (I): CA 64.520 64.520 65.721 -1.201 RESID 82 (I): CB 36.486 36.486 37.475 -0.989 RESID 82 (I): H 8.090 8.090 8.713 -0.623 RESID 83 (A): N 125.165 125.165 121.096 4.069 RESID 83 (A): HA 3.891 3.891 3.928 -0.037 RESID 83 (A): CA 55.855 55.855 55.162 0.693 RESID 83 (A): CB 17.841 17.841 17.990 -0.149 RESID 83 (A): H 8.782 8.782 7.671 1.111 RESID 84 (V): N 117.665 117.665 118.619 -0.954 RESID 84 (V): HA 3.328 3.328 3.769 -0.441 RESID 84 (V): CA 67.465 67.465 65.399 2.066 RESID 84 (V): CB 30.695 30.695 31.173 -0.478 RESID 84 (V): H 7.795 7.795 7.544 0.251 RESID 85 (L): N 122.040 122.040 121.978 0.062 RESID 85 (L): HA 3.815 3.815 3.975 -0.160 RESID 85 (L): CA 58.310 58.310 58.551 -0.241 RESID 85 (L): CB 42.148 42.148 41.935 0.213 RESID 85 (L): H 8.163 8.163 8.153 0.010 RESID 86 (Y): N 118.915 118.915 119.292 -0.377 RESID 86 (Y): HA 3.912 3.912 4.045 -0.133 RESID 86 (Y): CA 62.818 62.818 61.483 1.335 RESID 86 (Y): CB 38.287 38.287 38.284 0.003 RESID 86 (Y): H 9.062 9.062 8.588 0.474 RESID 87 (C): N 116.102 116.102 115.825 0.277 RESID 87 (C): HA 3.794 3.794 4.036 -0.242 RESID 87 (C): CA 65.966 65.966 62.954 3.012 RESID 87 (C): CB 46.557 46.557 26.214 20.343 RESID 87 (C): H 7.515 7.515 7.874 -0.359 RESID 88 (V): N 119.978 119.978 119.025 0.953 RESID 88 (V): HA 3.878 3.878 3.829 0.049 RESID 88 (V): CA 66.421 66.421 65.765 0.656 RESID 88 (V): CB 31.587 31.587 31.301 0.286 RESID 88 (V): H 8.429 8.429 7.571 0.858 RESID 89 (H): N 118.915 118.915 113.325 5.590 RESID 89 (H): HA 4.875 4.875 4.563 0.312 RESID 89 (H): CA 57.120 57.120 55.876 1.244 RESID 89 (H): CB 29.083 29.083 29.249 -0.166 RESID 89 (H): H 8.797 8.797 7.182 1.615 RESID 90 (Q): N 116.728 116.728 118.361 -1.633 RESID 90 (Q): HA 4.385 4.385 4.305 0.080 RESID 90 (Q): CA 55.289 55.289 54.753 0.536 RESID 90 (Q): CB 30.952 30.952 28.579 2.373 RESID 90 (Q): H 7.986 7.986 7.419 0.567 RESID 91 (R): N 115.165 115.165 116.827 -1.662 RESID 91 (R): HA 4.013 4.013 3.875 0.138 RESID 91 (R): CA 57.183 57.183 57.447 -0.264 RESID 91 (R): CB 26.049 26.049 28.239 -2.190 RESID 91 (R): H 7.883 7.883 7.695 0.188 RESID 92 (I): N 120.087 120.087 120.108 -0.021 RESID 92 (I): HA 3.985 3.985 4.173 -0.188 RESID 92 (I): CA 60.656 60.656 61.140 -0.484 RESID 92 (I): CB 38.930 38.930 39.002 -0.072 RESID 92 (I): H 8.335 8.335 8.013 0.322 RESID 93 (D): N 129.228 129.228 126.424 2.804 RESID 93 (D): HA 4.485 4.485 4.789 -0.304 RESID 93 (D): CA 55.043 55.043 52.656 2.387 RESID 93 (D): CB 40.396 40.396 39.983 0.414 RESID 93 (D): H 8.620 8.620 8.692 -0.072 RESID 94 (V): N 115.790 115.790 114.953 0.837 RESID 94 (V): HA 4.633 4.633 4.175 0.458 RESID 94 (V): CA 59.120 59.120 60.933 -1.813 RESID 94 (V): CB 35.512 35.512 32.914 2.598 RESID 94 (V): H 7.751 7.751 7.703 0.048 RESID 95 (K): N 118.915 118.915 118.665 0.250 RESID 95 (K): HA 4.393 4.393 4.360 0.033 RESID 95 (K): CA 56.671 56.671 58.179 -1.508 RESID 95 (K): CB 34.008 34.008 33.389 0.619 RESID 95 (K): H 9.239 9.239 8.785 0.454 RESID 96 (D): N 112.040 112.040 113.288 -1.248 RESID 96 (D): HA 5.562 5.562 5.270 0.292 RESID 96 (D): CA 52.829 52.829 52.491 0.338 RESID 96 (D): CB 44.604 44.604 42.773 1.831 RESID 96 (D): H 7.412 7.412 7.738 -0.326 RESID 97 (T): N 109.540 109.540 113.983 -4.443 RESID 97 (T): HA 3.661 3.661 4.059 -0.398 RESID 97 (T): CA 65.947 65.947 66.280 -0.333 RESID 97 (T): CB 70.285 70.285 68.977 1.308 RESID 97 (T): H 7.250 7.250 8.251 -1.001 RESID 98 (K): N 121.102 121.102 123.107 -2.005 RESID 98 (K): HA 3.945 3.945 4.022 -0.077 RESID 98 (K): CA 59.628 59.628 59.734 -0.106 RESID 98 (K): CB 31.927 31.927 32.058 -0.131 RESID 98 (K): H 7.868 7.868 7.944 -0.076 RESID 99 (E): N 119.228 119.228 118.808 0.420 RESID 99 (E): HA 4.077 4.077 3.935 0.142 RESID 99 (E): CA 59.795 59.795 59.682 0.113 RESID 99 (E): CB 30.246 30.246 29.303 0.943 RESID 99 (E): H 8.384 8.384 8.920 -0.536 RESID 100 (A): N 118.915 118.915 121.898 -2.983 RESID 100 (A): HA 4.386 4.386 4.086 0.300 RESID 100 (A): CA 55.396 55.396 55.051 0.345 RESID 100 (A): CB 19.759 19.759 18.451 1.308 RESID 100 (A): H 7.382 7.382 7.534 -0.152 RESID 101 (L): N 117.978 117.978 119.158 -1.180 RESID 101 (L): HA 4.020 4.020 4.015 0.005 RESID 101 (L): CA 57.975 57.975 57.639 0.336 RESID 101 (L): CB 41.493 41.493 40.805 0.688 RESID 101 (L): H 8.119 8.119 7.686 0.433 RESID 102 (D): N 120.478 120.478 119.454 1.024 RESID 102 (D): HA 4.367 4.367 4.329 0.038 RESID 102 (D): CA 57.352 57.352 57.424 -0.072 RESID 102 (D): CB 39.722 39.722 40.582 -0.860 RESID 102 (D): H 8.679 8.679 7.876 0.803 RESID 103 (K): N 120.165 120.165 119.540 0.625 RESID 103 (K): HA 4.164 4.164 4.157 0.007 RESID 103 (K): CA 58.364 58.364 59.292 -0.928 RESID 103 (K): CB 31.532 31.532 32.529 -0.997 RESID 103 (K): H 8.207 8.207 7.615 0.592 RESID 104 (I): N 119.852 119.852 119.209 0.643 RESID 104 (I): HA 3.810 3.810 4.002 -0.192 RESID 104 (I): CA 64.608 64.608 64.578 0.030 RESID 104 (I): CB 37.434 37.434 38.049 -0.615 RESID 104 (I): H 8.163 8.163 7.742 0.421 RESID 105 (E): N 121.415 121.415 120.685 0.730 RESID 105 (E): HA 4.035 4.035 3.986 0.049 RESID 105 (E): CA 59.634 59.634 59.643 -0.009 RESID 105 (E): CB 32.756 32.756 29.605 3.151 RESID 105 (E): H 8.001 8.001 8.460 -0.459 RESID 106 (E): N 119.228 119.228 119.825 -0.597 RESID 106 (E): HA 4.090 4.090 4.017 0.073 RESID 106 (E): CA 59.267 59.267 59.703 -0.436 RESID 106 (E): CB 29.597 29.597 29.652 -0.055 RESID 106 (E): H 8.031 8.031 7.868 0.163 RESID 107 (E): N 118.915 118.915 118.495 0.420 RESID 107 (E): HA 4.073 4.073 4.060 0.013 RESID 107 (E): CA 59.341 59.341 59.164 0.177 RESID 107 (E): CB 29.870 29.870 29.610 0.260 RESID 107 (E): H 8.016 8.016 7.763 0.253 RESID 108 (Q): N 118.290 118.290 118.335 -0.045 RESID 108 (Q): HA 4.147 4.147 4.192 -0.045 RESID 108 (Q): CA 58.407 58.407 58.243 0.164 RESID 108 (Q): CB 28.845 28.845 28.519 0.326 RESID 108 (Q): H 8.252 8.252 7.424 0.828 RESID 109 (N): N 118.290 118.290 119.253 -0.963 RESID 109 (N): HA 4.617 4.617 4.426 0.191 RESID 109 (N): CA 54.882 54.882 55.993 -1.111 RESID 109 (N): CB 38.525 38.525 38.529 -0.004 RESID 109 (N): H 8.252 8.252 8.021 0.231 RESID 110 (K): N 120.478 120.478 119.400 1.078 RESID 110 (K): HA 4.230 4.230 4.034 0.196 RESID 110 (K): CA 58.311 58.311 59.577 -1.266 RESID 110 (K): CB 32.691 32.691 32.418 0.273 RESID 110 (K): H 8.031 8.031 7.771 0.260 RESID 111 (S): N 114.540 114.540 114.383 0.157 RESID 111 (S): HA 4.368 4.368 4.299 0.069 RESID 111 (S): CA 59.764 59.764 61.182 -1.418 RESID 111 (S): CB 63.442 63.442 62.996 0.446 RESID 111 (S): H 8.031 8.031 7.632 0.399 RESID 112 (K): N 122.040 122.040 121.969 0.071 RESID 112 (K): HA 4.245 4.245 4.093 0.152 RESID 112 (K): CA 57.329 57.329 58.846 -1.516 RESID 112 (K): CB 32.775 32.775 32.378 0.397 RESID 112 (K): H 7.957 7.957 8.070 -0.113 RESID 113 (K): N 120.790 120.790 118.840 1.950 RESID 113 (K): HA 4.150 4.150 4.127 0.023 RESID 113 (K): CA 59.134 59.134 58.740 0.394 RESID 113 (K): CB 32.766 32.766 32.598 0.168 RESID 113 (K): H 8.016 8.016 7.644 0.372 RESID 114 (K): N 121.728 121.728 118.912 2.816 RESID 114 (K): HA 4.263 4.263 4.347 -0.084 RESID 114 (K): CA 57.185 57.185 56.210 0.975 RESID 114 (K): CB 32.857 32.857 32.422 0.435 RESID 114 (K): H 8.119 8.119 7.496 0.623 RESID 115 (A): N 124.228 124.228 122.024 2.204 RESID 115 (A): HA 4.268 4.268 4.625 -0.357 RESID 115 (A): CA 53.035 53.035 52.275 0.760 RESID 115 (A): CB 19.038 19.038 19.153 -0.115 RESID 115 (A): H 8.178 8.178 7.623 0.555 RESID 116 (Q): N 119.228 119.228 120.358 -1.130 RESID 116 (Q): HA 4.248 4.248 3.957 0.291 RESID 116 (Q): CA 56.549 56.549 59.166 -2.617 RESID 116 (Q): H 8.237 8.237 8.275 -0.038 RESID 117 (Q): N 120.478 120.478 117.707 2.771 RESID 117 (Q): HA 4.269 4.269 4.111 0.158 RESID 117 (Q): CA 56.324 56.324 58.403 -2.079 RESID 117 (Q): CB 29.606 29.606 27.909 1.697 RESID 117 (Q): H 8.266 8.266 8.528 -0.262 RESID 118 (A): N 124.852 124.852 121.243 3.609 RESID 118 (A): HA 4.276 4.276 4.069 0.207 RESID 118 (A): CA 52.837 52.837 54.706 -1.869 RESID 118 (A): CB 19.062 19.062 18.485 0.577 RESID 118 (A): H 8.266 8.266 7.551 0.715 RESID 119 (A): N 122.978 122.978 120.968 2.010 RESID 119 (A): HA 4.294 4.294 4.126 0.168 RESID 119 (A): CA 52.637 52.637 54.351 -1.714 RESID 119 (A): CB 19.201 19.201 18.658 0.543 RESID 119 (A): H 8.163 8.163 7.472 0.691 RESID 120 (A): N 122.665 122.665 117.395 5.270 RESID 120 (A): HA 4.277 4.277 4.411 -0.134 RESID 120 (A): CA 52.736 52.736 51.644 1.092 RESID 120 (A): CB 19.167 19.167 18.870 0.296 RESID 120 (A): H 8.163 8.163 7.293 0.870 RESID 121 (D): N 119.228 119.228 118.998 0.230 RESID 121 (D): HA 4.682 4.682 4.803 -0.121 RESID 121 (D): CA 54.264 54.264 54.558 -0.294 RESID 121 (D): CB 41.128 41.128 41.336 -0.207 RESID 121 (D): H 8.252 8.252 8.049 0.203 RESID 122 (T): N 113.602 113.602 111.926 1.676 RESID 122 (T): HA 4.358 4.358 4.620 -0.262 RESID 122 (T): CA 61.971 61.971 61.173 0.798 RESID 122 (T): CB 69.586 69.586 71.359 -1.772 RESID 122 (T): H 8.075 8.075 7.656 0.419 RESID 123 (G): N 110.478 110.478 110.027 0.451 RESID 123 (G): CA 45.603 45.603 44.568 1.035 RESID 123 (G): H 8.414 8.414 8.297 0.117 RESID 124 (N): N 118.602 118.602 120.391 -1.789 RESID 124 (N): HA 4.608 4.608 4.998 -0.390 RESID 124 (N): CA 54.733 54.733 51.913 2.820 RESID 124 (N): CB 38.538 38.538 40.244 -1.706 RESID 124 (N): H 8.266 8.266 8.412 -0.146 RESID 125 (N): N 119.228 119.228 117.914 1.314 RESID 125 (N): HA 4.724 4.724 5.047 -0.323 RESID 125 (N): CA 53.453 53.453 52.683 0.770 RESID 125 (N): CB 38.813 38.813 39.718 -0.905 RESID 125 (N): H 8.443 8.443 8.696 -0.253 RESID 126 (S): N 115.790 115.790 115.836 -0.046 RESID 126 (S): HA 4.388 4.388 4.883 -0.495 RESID 126 (S): CA 58.851 58.851 57.721 1.130 RESID 126 (S): CB 63.926 63.926 64.843 -0.917 RESID 126 (S): H 8.266 8.266 8.361 -0.095 RESID 127 (Q): N 121.728 121.728 120.246 1.482 RESID 127 (Q): HA 4.323 4.323 4.907 -0.584 RESID 127 (Q): CA 56.223 56.223 54.988 1.235 RESID 127 (Q): CB 29.168 29.168 31.745 -2.577 RESID 127 (Q): H 8.355 8.355 8.958 -0.603 RESID 128 (V): N 119.852 119.852 117.510 2.342 RESID 128 (V): HA 4.109 4.109 4.607 -0.498 RESID 128 (V): CA 62.665 62.665 60.970 1.695 RESID 128 (V): CB 32.769 32.769 33.443 -0.674 RESID 128 (V): H 7.986 7.986 8.307 -0.321 RESID 129 (S): N 117.978 117.978 116.466 1.512 RESID 129 (S): HA 4.136 4.136 4.369 -0.233 RESID 129 (S): CA 58.404 58.404 58.292 0.112 RESID 129 (S): CB 63.755 63.755 63.797 -0.042 RESID 129 (S): H 8.252 8.252 8.210 0.042 RESID 130 (Q): N 121.728 121.728 122.312 -0.584 RESID 130 (Q): HA 4.355 4.355 4.311 0.044 RESID 130 (Q): CA 56.150 56.150 55.599 0.551 RESID 130 (Q): CB 29.373 29.373 29.247 0.126 RESID 130 (Q): H 8.355 8.355 8.515 -0.160 RESID 131 (N): N 118.290 118.290 122.629 -4.339 RESID 131 (N): HA 4.632 4.632 4.678 -0.046 RESID 131 (N): CA 53.568 53.568 53.843 -0.275 RESID 131 (N): H 8.252 8.252 8.776 -0.524 N HA C CA CB H RESID 4 (R): -2.425 -0.201 ----- -0.413 -0.247 -0.121 RESID 5 (A): -3.762 -0.370 ----- 0.707 -0.147 -0.016 RESID 6 (S): -3.411 -0.253 ----- 0.246 -0.735 -0.155 RESID 7 (V): -0.758 -0.466 ----- 2.162 -0.134 -0.098 RESID 8 (L): -4.587 0.157 ----- -0.907 1.857 -0.215 RESID 9 (S): -1.914 0.179 ----- -0.702 0.493 0.280 RESID 10 (G): 0.764 ----- ----- 0.763 ----- 0.272 RESID 11 (G): 1.223 ----- ----- 0.167 ----- 0.953 RESID 12 (E): -1.991 -0.099 ----- 0.343 1.736 0.216 RESID 13 (L): -0.653 0.097 ----- -0.323 -0.862 -0.086 RESID 14 (D): -2.233 0.028 ----- -0.136 0.690 -0.290 RESID 15 (K): -3.973 -0.084 ----- -0.603 -0.110 -0.421 RESID 16 (W): -0.510 -0.250 ----- -0.443 1.635 0.060 RESID 17 (E): 12.060 0.196 ----- -1.014 0.034 -0.310 RESID 18 (K): -3.713 0.121 ----- -0.048 1.136 -0.166 RESID 19 (I): 4.569 -0.901 ----- 3.456 -2.865 0.444 RESID 20 (R): 1.146 -0.235 ----- 0.597 0.240 -0.606 RESID 21 (L): -1.676 -0.457 ----- 1.573 -0.483 0.038 RESID 22 (R): 3.545 0.199 ----- -0.440 -0.490 1.348 RESID 23 (P): ----- -0.246 ----- -1.143 -0.651 ----- RESID 24 (G): 6.987 ----- ----- 1.289 ----- 0.917 RESID 25 (G): -0.227 ----- ----- 0.570 ----- 0.918 RESID 26 (K): -1.021 -0.096 ----- 0.637 0.848 0.352 RESID 27 (K): -3.760 0.183 ----- -0.081 1.054 -0.261 RESID 28 (Q): 3.165 -0.077 ----- -0.178 3.387 0.210 RESID 29 (Y): 0.445 -0.935 ----- 2.722 -2.936 -0.427 RESID 30 (K): -2.923 0.340 ----- -0.841 2.406 1.600 RESID 31 (L): 3.802 0.229 ----- 0.772 -0.735 1.107 RESID 32 (K): -3.796 0.212 ----- -0.447 -0.430 -0.131 RESID 33 (H): 1.971 -0.050 ----- 3.693 2.240 0.361 RESID 34 (I): -1.166 0.101 ----- -1.456 -0.519 0.302 RESID 35 (V): 3.358 -0.121 ----- 0.000 0.823 -0.567 RESID 36 (W): -2.337 0.053 ----- -0.023 -0.797 0.623 RESID 37 (A): 0.420 -0.183 ----- -0.135 -0.651 0.018 RESID 38 (S): -1.997 -0.044 ----- 0.839 -0.153 0.641 RESID 39 (R): -0.833 0.194 ----- -0.845 -0.100 0.261 RESID 40 (E): 1.798 0.005 ----- -0.161 0.969 0.761 RESID 41 (L): -3.549 -0.097 ----- 0.116 -1.670 -0.246 RESID 42 (E): -0.769 0.028 ----- 0.279 0.488 -0.192 RESID 43 (R): 0.512 0.023 ----- 0.205 -0.366 0.474 RESID 44 (F): -0.656 -0.039 ----- 0.642 0.877 -0.095 RESID 45 (A): -0.628 0.061 ----- 0.191 -0.855 0.219 RESID 46 (V): 0.226 -0.115 ----- 0.627 0.314 0.113 RESID 47 (N): -1.246 -0.092 ----- -2.155 0.752 -0.399 RESID 48 (P): ----- -0.152 ----- 0.075 -0.221 ----- RESID 49 (G): 1.366 ----- ----- 1.403 ----- 0.357 RESID 50 (L): 1.725 -0.398 ----- 3.151 0.512 0.478 RESID 51 (L): -5.383 -0.314 ----- 0.843 -1.011 0.004 RESID 52 (E): -3.363 -0.121 ----- 0.923 1.623 -0.982 RESID 53 (T): 14.129 0.001 ----- -0.891 1.477 -0.171 RESID 54 (S): -1.462 -0.105 ----- 1.144 -0.425 0.367 RESID 55 (E): 1.591 -0.206 ----- 0.889 -0.503 0.442 RESID 56 (G): 2.050 ----- ----- 0.568 ----- 0.170 RESID 57 (C): -1.153 -0.199 ----- 2.592 20.919 0.159 RESID 58 (R): -0.573 -0.251 ----- -0.237 -0.534 0.735 RESID 59 (Q): 2.027 -0.062 ----- 1.047 -0.117 0.359 RESID 60 (I): 0.268 -0.139 ----- 0.721 -0.190 0.606 RESID 61 (L): -1.456 -0.197 ----- 0.811 -0.840 -0.320 RESID 62 (G): -2.588 ----- ----- 0.101 ----- -0.552 RESID 63 (Q): 1.223 -0.137 ----- 0.674 -0.039 0.033 RESID 64 (L): -3.385 0.250 ----- -0.508 2.210 0.687 RESID 65 (Q): -0.913 -0.037 ----- 0.565 -1.012 -0.434 RESID 66 (P): ----- 0.055 ----- 1.009 -0.214 ----- RESID 67 (S): -3.086 0.191 ----- -0.724 0.985 0.357 RESID 68 (L): -0.870 -0.012 ----- -0.076 0.325 -0.372 RESID 69 (Q): -2.055 -0.007 ----- 0.089 -0.643 -0.292 RESID 70 (T): -5.320 -0.028 ----- -0.091 0.219 -0.083 RESID 71 (G): -0.707 ----- ----- 1.663 ----- 0.191 RESID 72 (S): -0.819 0.045 ----- -0.168 -0.232 -0.015 RESID 73 (E): 3.140 0.032 ----- -0.300 -0.271 0.104 RESID 74 (E): 1.233 -0.071 ----- 1.193 -0.231 0.912 RESID 75 (L): 0.278 0.138 ----- -0.364 -0.814 -0.023 RESID 76 (R): 0.610 -0.021 ----- -0.479 -0.914 -0.281 RESID 77 (S): -1.644 0.026 ----- -0.035 -0.080 0.523 RESID 78 (L): 2.371 0.157 ----- 0.767 0.640 0.389 RESID 79 (Y): 0.529 -0.342 ----- 0.695 1.040 0.218 RESID 80 (N): -0.882 -0.245 ----- -0.813 -0.586 0.764 RESID 81 (T): -3.011 -0.233 ----- 0.398 0.019 -0.240 RESID 82 (I): -0.091 -0.056 ----- -1.201 -0.989 -0.623 RESID 83 (A): 4.069 -0.037 ----- 0.693 -0.149 1.111 RESID 84 (V): -0.954 -0.441 ----- 2.066 -0.478 0.251 RESID 85 (L): 0.062 -0.160 ----- -0.241 0.213 0.010 RESID 86 (Y): -0.377 -0.133 ----- 1.335 0.003 0.474 RESID 87 (C): 0.277 -0.242 ----- 3.012 20.343 -0.359 RESID 88 (V): 0.953 0.049 ----- 0.656 0.286 0.858 RESID 89 (H): 5.590 0.312 ----- 1.244 -0.166 1.615 RESID 90 (Q): -1.633 0.080 ----- 0.536 2.373 0.567 RESID 91 (R): -1.662 0.138 ----- -0.264 -2.190 0.188 RESID 92 (I): -0.021 -0.188 ----- -0.484 -0.072 0.322 RESID 93 (D): 2.804 -0.304 ----- 2.387 0.414 -0.072 RESID 94 (V): 0.837 0.458 ----- -1.813 2.598 0.048 RESID 95 (K): 0.250 0.033 ----- -1.508 0.619 0.454 RESID 96 (D): -1.248 0.292 ----- 0.338 1.831 -0.326 RESID 97 (T): -4.443 -0.398 ----- -0.333 1.308 -1.001 RESID 98 (K): -2.005 -0.077 ----- -0.106 -0.131 -0.076 RESID 99 (E): 0.420 0.142 ----- 0.113 0.943 -0.536 RESID 100 (A): -2.983 0.300 ----- 0.345 1.308 -0.152 RESID 101 (L): -1.180 0.005 ----- 0.336 0.688 0.433 RESID 102 (D): 1.024 0.038 ----- -0.072 -0.860 0.803 RESID 103 (K): 0.625 0.007 ----- -0.928 -0.997 0.592 RESID 104 (I): 0.643 -0.192 ----- 0.030 -0.615 0.421 RESID 105 (E): 0.730 0.049 ----- -0.009 3.151 -0.459 RESID 106 (E): -0.597 0.073 ----- -0.436 -0.055 0.163 RESID 107 (E): 0.420 0.013 ----- 0.177 0.260 0.253 RESID 108 (Q): -0.045 -0.045 ----- 0.164 0.326 0.828 RESID 109 (N): -0.963 0.191 ----- -1.111 -0.004 0.231 RESID 110 (K): 1.078 0.196 ----- -1.266 0.273 0.260 RESID 111 (S): 0.157 0.069 ----- -1.418 0.446 0.399 RESID 112 (K): 0.071 0.152 ----- -1.516 0.397 -0.113 RESID 113 (K): 1.950 0.023 ----- 0.394 0.168 0.372 RESID 114 (K): 2.816 -0.084 ----- 0.975 0.435 0.623 RESID 115 (A): 2.204 -0.357 ----- 0.760 -0.115 0.555 RESID 116 (Q): -1.130 0.291 ----- -2.617 ----- -0.038 RESID 117 (Q): 2.771 0.158 ----- -2.079 1.697 -0.262 RESID 118 (A): 3.609 0.207 ----- -1.869 0.577 0.715 RESID 119 (A): 2.010 0.168 ----- -1.714 0.543 0.691 RESID 120 (A): 5.270 -0.134 ----- 1.092 0.296 0.870 RESID 121 (D): 0.230 -0.121 ----- -0.294 -0.207 0.203 RESID 122 (T): 1.676 -0.262 ----- 0.798 -1.772 0.419 RESID 123 (G): 0.451 ----- ----- 1.035 ----- 0.117 RESID 124 (N): -1.789 -0.390 ----- 2.820 -1.706 -0.146 RESID 125 (N): 1.314 -0.323 ----- 0.770 -0.905 -0.253 RESID 126 (S): -0.046 -0.495 ----- 1.130 -0.917 -0.095 RESID 127 (Q): 1.482 -0.584 ----- 1.235 -2.577 -0.603 RESID 128 (V): 2.342 -0.498 ----- 1.695 -0.674 -0.321 RESID 129 (S): 1.512 -0.233 ----- 0.112 -0.042 0.042 RESID 130 (Q): -0.584 0.044 ----- 0.551 0.126 -0.160 RESID 131 (N): -4.339 -0.046 ----- -0.275 ----- -0.524 DATA CS_STAT_INFO N RMS: 2.828 ppm Count: 126 Average Difference: -0.053 +/- 2.838 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 138 Average Difference: 0.043 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.152 ppm Count: 129 Average Difference: -0.248 +/- 1.129 ppm DATA CS_STAT_INFO CB RMS: 2.906 ppm Count: 118 Average Difference: -0.432 +/- 2.886 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 126 Average Difference: -0.163 +/- 0.483 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.842 123.842 126.323 -2.481 RESID 3 (A): HA 4.328 4.328 4.783 -0.455 RESID 3 (A): CA 52.537 52.537 51.799 0.738 RESID 3 (A): CB 17.251 17.251 18.289 -1.038 RESID 3 (A): H 8.183 8.183 8.160 0.023 RESID 4 (R): N 120.165 120.165 122.022 -1.857 RESID 4 (R): HA 4.256 4.256 4.447 -0.191 RESID 4 (R): CA 55.965 55.965 55.605 0.360 RESID 4 (R): CB 30.961 30.961 30.363 0.598 RESID 4 (R): H 8.429 8.429 8.598 -0.169 RESID 5 (A): N 125.165 125.165 125.068 0.097 RESID 5 (A): HA 4.282 4.282 4.406 -0.124 RESID 5 (A): CA 52.371 52.371 51.456 0.915 RESID 5 (A): CB 19.672 19.672 17.601 2.071 RESID 5 (A): H 8.370 8.370 8.200 0.170 RESID 6 (S): N 114.540 114.540 117.544 -3.004 RESID 6 (S): HA 4.479 4.479 4.600 -0.121 RESID 6 (S): CA 57.804 57.804 57.028 0.776 RESID 6 (S): CB 64.034 64.034 62.504 1.530 RESID 6 (S): H 8.134 8.134 8.025 0.109 RESID 7 (V): N 121.415 121.415 125.559 -4.144 RESID 7 (V): HA 3.617 3.617 3.890 -0.273 RESID 7 (V): CA 65.711 65.711 64.137 1.574 RESID 7 (V): CB 31.936 31.936 32.093 -0.157 RESID 7 (V): H 8.119 8.119 8.228 -0.109 RESID 8 (L): N 115.478 115.478 117.784 -2.306 RESID 8 (L): HA 4.914 4.914 4.734 0.180 RESID 8 (L): CA 52.475 52.475 53.062 -0.587 RESID 8 (L): CB 44.314 44.314 43.434 0.881 RESID 8 (L): H 7.382 7.382 7.565 -0.183 RESID 9 (S): N 118.290 118.290 119.692 -1.402 RESID 9 (S): HA 4.606 4.606 4.446 0.160 RESID 9 (S): CA 57.197 57.197 57.951 -0.754 RESID 9 (S): CB 65.426 65.426 65.183 0.243 RESID 9 (S): H 9.166 9.166 8.818 0.348 RESID 10 (G): N 109.228 109.228 108.517 0.711 RESID 10 (G): CA 47.674 47.674 46.993 0.681 RESID 10 (G): H 8.959 8.959 8.701 0.258 RESID 11 (G): N 111.102 111.102 109.740 1.362 RESID 11 (G): CA 46.661 46.661 46.401 0.260 RESID 11 (G): H 8.782 8.782 7.787 0.995 RESID 12 (E): N 120.165 120.165 122.064 -1.899 RESID 12 (E): HA 3.950 3.950 3.994 -0.044 RESID 12 (E): CA 59.096 59.096 58.757 0.339 RESID 12 (E): CB 31.290 31.290 29.455 1.835 RESID 12 (E): H 7.751 7.751 7.603 0.148 RESID 13 (L): N 121.415 121.415 121.785 -0.370 RESID 13 (L): HA 4.108 4.108 4.063 0.045 RESID 13 (L): CA 58.062 58.062 58.308 -0.246 RESID 13 (L): CB 40.936 40.936 41.769 -0.833 RESID 13 (L): H 8.340 8.340 8.345 -0.005 RESID 14 (D): N 116.415 116.415 118.922 -2.507 RESID 14 (D): HA 4.393 4.393 4.281 0.112 RESID 14 (D): CA 57.136 57.136 57.857 -0.721 RESID 14 (D): CB 41.086 41.086 40.941 0.145 RESID 14 (D): H 7.574 7.574 7.741 -0.167 RESID 15 (K): N 115.478 115.478 119.089 -3.611 RESID 15 (K): HA 4.046 4.046 4.053 -0.007 RESID 15 (K): CA 58.402 58.402 59.516 -1.114 RESID 15 (K): CB 32.359 32.359 32.283 0.076 RESID 15 (K): H 7.117 7.117 7.685 -0.568 RESID 16 (W): N 121.693 121.693 121.866 -0.173 RESID 16 (W): HA 4.025 4.025 4.158 -0.133 RESID 16 (W): CA 60.286 60.286 60.580 -0.294 RESID 16 (W): CB 31.113 31.113 29.511 1.602 RESID 16 (W): H 8.646 8.646 8.218 0.428 RESID 17 (E): N 127.710 127.710 116.727 10.983 RESID 17 (E): HA 4.691 4.691 4.345 0.346 RESID 17 (E): CA 56.769 56.769 58.863 -2.094 RESID 17 (E): CB 29.745 29.745 29.470 0.276 RESID 17 (E): H 7.571 7.571 8.229 -0.658 RESID 18 (K): N 115.790 115.790 118.473 -2.683 RESID 18 (K): HA 4.497 4.497 4.299 0.198 RESID 18 (K): CA 55.569 55.569 58.263 -2.694 RESID 18 (K): CB 33.939 33.939 33.461 0.478 RESID 18 (K): H 7.456 7.456 7.315 0.141 RESID 19 (I): N 124.228 124.228 119.073 5.155 RESID 19 (I): HA 3.557 3.557 3.912 -0.355 RESID 19 (I): CA 63.120 63.120 63.511 -0.391 RESID 19 (I): CB 38.182 38.182 37.768 0.414 RESID 19 (I): H 7.633 7.633 8.001 -0.368 RESID 20 (R): N 125.790 125.790 123.768 2.022 RESID 20 (R): HA 4.428 4.428 4.440 -0.012 RESID 20 (R): CA 56.495 56.495 54.757 1.738 RESID 20 (R): CB 31.537 31.537 31.934 -0.397 RESID 20 (R): H 8.031 8.031 8.297 -0.266 RESID 21 (L): N 120.165 120.165 119.518 0.647 RESID 21 (L): HA 3.431 3.431 3.795 -0.364 RESID 21 (L): CA 58.235 58.235 56.557 1.678 RESID 21 (L): CB 41.554 41.554 42.147 -0.592 RESID 21 (L): H 7.810 7.810 7.752 0.058 RESID 22 (R): N 119.540 119.540 113.458 6.082 RESID 22 (R): HA 4.845 4.845 4.644 0.201 RESID 22 (R): CA 52.844 52.844 52.975 -0.131 RESID 22 (R): CB 31.617 31.617 30.423 1.194 RESID 22 (R): H 8.974 8.974 7.355 1.619 RESID 23 (P): HA 4.360 4.360 4.332 0.028 RESID 23 (P): CA 63.436 63.436 64.521 -1.085 RESID 23 (P): CB 31.565 31.565 32.004 -0.439 RESID 24 (G): N 112.665 112.665 108.779 3.886 RESID 24 (G): CA 45.805 45.805 44.427 1.378 RESID 24 (G): H 9.138 9.138 8.084 1.054 RESID 25 (G): N 107.978 107.978 107.378 0.600 RESID 25 (G): CA 44.572 44.572 44.752 -0.180 RESID 25 (G): H 8.134 8.134 7.366 0.768 RESID 26 (K): N 117.665 117.665 119.688 -2.023 RESID 26 (K): HA 4.264 4.264 4.481 -0.217 RESID 26 (K): CA 56.853 56.853 56.225 0.628 RESID 26 (K): CB 34.056 34.056 32.939 1.117 RESID 26 (K): H 8.665 8.665 8.337 0.328 RESID 27 (K): N 117.925 117.925 119.872 -1.947 RESID 27 (K): HA 4.311 4.311 4.554 -0.243 RESID 27 (K): CA 57.211 57.211 55.692 1.519 RESID 27 (K): CB 33.878 33.878 34.586 -0.708 RESID 27 (K): H 7.817 7.817 7.951 -0.134 RESID 28 (Q): N 122.978 122.978 121.186 1.792 RESID 28 (Q): HA 4.816 4.816 4.305 0.511 RESID 28 (Q): CA 54.473 54.473 55.189 -0.716 RESID 28 (Q): CB 34.054 34.054 30.208 3.846 RESID 28 (Q): H 8.458 8.458 8.408 0.050 RESID 29 (Y): N 119.540 119.540 118.946 0.594 RESID 29 (Y): HA 3.732 3.732 4.449 -0.717 RESID 29 (Y): CA 61.010 61.010 59.959 1.051 RESID 29 (Y): CB 37.216 37.216 39.216 -2.000 RESID 29 (Y): H 7.824 7.824 8.322 -0.498 RESID 30 (K): N 117.978 117.978 120.841 -2.863 RESID 30 (K): HA 5.216 5.216 4.877 0.339 RESID 30 (K): CA 54.065 54.065 55.165 -1.100 RESID 30 (K): CB 38.588 38.588 36.126 2.462 RESID 30 (K): H 10.610 10.610 9.054 1.556 RESID 31 (L): N 128.602 128.602 125.400 3.202 RESID 31 (L): HA 4.181 4.181 4.084 0.097 RESID 31 (L): CA 59.234 59.234 58.219 1.015 RESID 31 (L): CB 41.002 41.002 41.617 -0.615 RESID 31 (L): H 9.991 9.991 8.897 1.094 RESID 32 (K): N 115.165 115.165 117.728 -2.563 RESID 32 (K): HA 4.145 4.145 3.948 0.197 RESID 32 (K): CA 59.097 59.097 59.484 -0.387 RESID 32 (K): CB 31.559 31.559 31.724 -0.165 RESID 32 (K): H 8.399 8.399 8.602 -0.203 RESID 33 (H): N 119.540 119.540 117.067 2.473 RESID 33 (H): HA 4.604 4.604 4.707 -0.103 RESID 33 (H): CA 62.891 62.891 59.538 3.353 RESID 33 (H): CB 32.784 32.784 30.438 2.346 RESID 33 (H): H 8.193 8.193 7.952 0.241 RESID 34 (I): N 119.540 119.540 120.989 -1.449 RESID 34 (I): HA 3.794 3.794 3.911 -0.117 RESID 34 (I): CA 63.848 63.848 64.777 -0.929 RESID 34 (I): CB 36.979 36.979 37.714 -0.735 RESID 34 (I): H 7.898 7.898 7.524 0.374 RESID 35 (V): N 122.040 122.040 118.847 3.193 RESID 35 (V): HA 3.612 3.612 3.793 -0.181 RESID 35 (V): CA 66.746 66.746 66.777 -0.031 RESID 35 (V): CB 32.142 32.142 31.430 0.712 RESID 35 (V): H 7.706 7.706 8.509 -0.803 RESID 36 (W): N 119.986 119.986 122.518 -2.532 RESID 36 (W): HA 4.233 4.233 4.228 0.005 RESID 36 (W): CA 62.110 62.110 62.148 -0.038 RESID 36 (W): CB 28.412 28.412 29.290 -0.878 RESID 36 (W): H 8.452 8.452 7.914 0.538 RESID 37 (A): N 120.478 120.478 119.074 1.404 RESID 37 (A): HA 3.392 3.392 3.599 -0.207 RESID 37 (A): CA 55.137 55.137 54.951 0.186 RESID 37 (A): CB 17.430 17.430 17.939 -0.509 RESID 37 (A): H 8.311 8.311 8.276 0.035 RESID 38 (S): N 111.415 111.415 113.566 -2.151 RESID 38 (S): HA 3.906 3.906 4.041 -0.135 RESID 38 (S): CA 62.801 62.801 62.001 0.800 RESID 38 (S): CB 62.829 62.829 63.083 -0.254 RESID 38 (S): H 8.259 8.259 7.667 0.592 RESID 39 (R): N 119.852 119.852 120.664 -0.812 RESID 39 (R): HA 4.146 4.146 3.985 0.161 RESID 39 (R): CA 58.410 58.410 59.209 -0.799 RESID 39 (R): CB 30.008 30.008 30.243 -0.235 RESID 39 (R): H 7.559 7.559 7.514 0.045 RESID 40 (E): N 121.102 121.102 118.749 2.353 RESID 40 (E): HA 3.787 3.787 3.834 -0.047 RESID 40 (E): CA 58.281 58.281 58.099 0.182 RESID 40 (E): CB 29.674 29.674 28.700 0.974 RESID 40 (E): H 8.222 8.222 7.492 0.730 RESID 41 (L): N 117.040 117.040 120.097 -3.057 RESID 41 (L): HA 3.960 3.960 4.122 -0.162 RESID 41 (L): CA 58.297 58.297 57.799 0.498 RESID 41 (L): CB 40.180 40.180 42.054 -1.874 RESID 41 (L): H 8.016 8.016 7.781 0.235 RESID 42 (E): N 117.352 117.352 119.217 -1.865 RESID 42 (E): HA 4.127 4.127 3.998 0.129 RESID 42 (E): CA 59.571 59.571 59.099 0.472 RESID 42 (E): CB 29.665 29.665 29.240 0.425 RESID 42 (E): H 7.559 7.559 7.806 -0.247 RESID 43 (R): N 119.540 119.540 118.784 0.756 RESID 43 (R): HA 4.027 4.027 3.988 0.039 RESID 43 (R): CA 58.601 58.601 58.164 0.437 RESID 43 (R): CB 29.665 29.665 30.073 -0.408 RESID 43 (R): H 7.647 7.647 7.228 0.419 RESID 44 (F): N 117.665 117.665 118.115 -0.450 RESID 44 (F): HA 4.616 4.616 4.628 -0.012 RESID 44 (F): CA 57.425 57.425 56.857 0.568 RESID 44 (F): CB 39.154 39.154 38.050 1.104 RESID 44 (F): H 7.529 7.529 7.615 -0.086 RESID 45 (A): N 118.915 118.915 119.353 -0.438 RESID 45 (A): HA 4.015 4.015 3.935 0.080 RESID 45 (A): CA 53.414 53.414 53.268 0.146 RESID 45 (A): CB 16.281 16.281 16.853 -0.572 RESID 45 (A): H 7.928 7.928 7.670 0.258 RESID 46 (V): N 119.540 119.540 118.559 0.981 RESID 46 (V): HA 4.095 4.095 4.150 -0.055 RESID 46 (V): CA 60.789 60.789 61.032 -0.243 RESID 46 (V): CB 33.420 33.420 33.277 0.143 RESID 46 (V): H 7.765 7.765 7.608 0.157 RESID 47 (N): N 125.790 125.790 126.988 -1.198 RESID 47 (N): HA 4.646 4.646 4.700 -0.054 RESID 47 (N): CA 50.997 50.997 52.240 -1.243 RESID 47 (N): CB 39.086 39.086 38.973 0.113 RESID 47 (N): H 8.399 8.399 8.838 -0.439 RESID 48 (P): HA 4.222 4.222 4.422 -0.200 RESID 48 (P): CA 64.314 64.314 64.639 -0.325 RESID 48 (P): CB 31.740 31.740 31.925 -0.185 RESID 49 (G): N 108.290 108.290 107.526 0.764 RESID 49 (G): CA 46.530 46.530 46.328 0.202 RESID 49 (G): H 8.620 8.620 8.676 -0.056 RESID 50 (L): N 121.728 121.728 121.673 0.055 RESID 50 (L): HA 4.137 4.137 4.151 -0.014 RESID 50 (L): CA 57.299 57.299 56.145 1.154 RESID 50 (L): CB 41.563 41.563 41.759 -0.196 RESID 50 (L): H 7.765 7.765 7.515 0.250 RESID 51 (L): N 112.040 112.040 118.281 -6.241 RESID 51 (L): HA 4.226 4.226 4.173 0.053 RESID 51 (L): CA 56.507 56.507 56.978 -0.471 RESID 51 (L): CB 42.490 42.490 41.916 0.574 RESID 51 (L): H 7.412 7.412 7.816 -0.404 RESID 52 (E): N 114.540 114.540 113.788 0.752 RESID 52 (E): HA 4.055 4.055 4.342 -0.287 RESID 52 (E): CA 58.384 58.384 55.181 3.203 RESID 52 (E): CB 31.058 31.058 29.365 1.693 RESID 52 (E): H 7.500 7.500 7.511 -0.011 RESID 53 (T): N 122.978 122.978 110.932 12.046 RESID 53 (T): HA 4.402 4.402 4.528 -0.126 RESID 53 (T): CA 58.306 58.306 59.924 -1.618 RESID 53 (T): CB 73.222 73.222 71.794 1.428 RESID 53 (T): H 7.235 7.235 7.532 -0.297 RESID 54 (S): N 119.228 119.228 121.626 -2.398 RESID 54 (S): HA 4.043 4.043 4.258 -0.215 RESID 54 (S): CA 62.657 62.657 61.375 1.282 RESID 54 (S): CB 62.562 62.562 62.989 -0.427 RESID 54 (S): H 9.313 9.313 8.937 0.376 RESID 55 (E): N 121.233 121.233 121.375 -0.142 RESID 55 (E): HA 4.069 4.069 4.367 -0.298 RESID 55 (E): CA 59.675 59.675 58.157 1.518 RESID 55 (E): CB 28.999 28.999 29.605 -0.606 RESID 55 (E): H 8.975 8.975 8.630 0.345 RESID 56 (G): N 110.790 110.790 108.741 2.049 RESID 56 (G): CA 47.866 47.866 47.400 0.466 RESID 56 (G): H 8.517 8.517 8.224 0.293 RESID 57 (C): N 118.602 118.602 120.552 -1.950 RESID 57 (C): HA 4.024 4.024 4.114 -0.090 RESID 57 (C): CA 64.602 64.602 63.759 0.843 RESID 57 (C): CB 47.795 47.795 27.321 20.474 RESID 57 (C): H 8.134 8.134 8.114 0.020 RESID 58 (R): N 119.540 119.540 118.698 0.842 RESID 58 (R): HA 3.550 3.550 3.519 0.031 RESID 58 (R): CA 59.707 59.707 59.255 0.452 RESID 58 (R): CB 29.449 29.449 29.806 -0.357 RESID 58 (R): H 8.488 8.488 7.869 0.619 RESID 59 (Q): N 119.852 119.852 118.719 1.133 RESID 59 (Q): HA 4.052 4.052 4.098 -0.046 RESID 59 (Q): CA 59.400 59.400 58.675 0.725 RESID 59 (Q): CB 28.234 28.234 29.042 -0.808 RESID 59 (Q): H 8.016 8.016 7.510 0.506 RESID 60 (I): N 120.790 120.790 120.551 0.239 RESID 60 (I): HA 3.612 3.612 3.666 -0.054 RESID 60 (I): CA 65.651 65.651 65.364 0.287 RESID 60 (I): CB 37.850 37.850 37.925 -0.075 RESID 60 (I): H 8.163 8.163 8.537 -0.374 RESID 61 (L): N 118.915 118.915 117.459 1.456 RESID 61 (L): HA 3.895 3.895 4.236 -0.341 RESID 61 (L): CA 58.654 58.654 57.020 1.634 RESID 61 (L): CB 40.776 40.776 41.440 -0.664 RESID 61 (L): H 8.370 8.370 8.283 0.087 RESID 62 (G): N 104.332 104.332 107.206 -2.874 RESID 62 (G): CA 47.184 47.184 46.840 0.344 RESID 62 (G): H 7.883 7.883 7.874 0.009 RESID 63 (Q): N 119.852 119.852 118.476 1.376 RESID 63 (Q): HA 4.148 4.148 4.387 -0.239 RESID 63 (Q): CA 57.873 57.873 56.699 1.174 RESID 63 (Q): CB 29.115 29.115 29.242 -0.127 RESID 63 (Q): H 7.795 7.795 7.574 0.221 RESID 64 (L): N 117.040 117.040 118.708 -1.668 RESID 64 (L): HA 4.258 4.258 4.269 -0.011 RESID 64 (L): CA 56.183 56.183 55.636 0.547 RESID 64 (L): CB 44.198 44.198 42.127 2.071 RESID 64 (L): H 8.252 8.252 7.324 0.928 RESID 65 (Q): N 118.915 118.915 118.312 0.603 RESID 65 (Q): HA 3.779 3.779 3.727 0.052 RESID 65 (Q): CA 61.547 61.547 59.588 1.959 RESID 65 (Q): CB 25.864 25.864 27.874 -2.010 RESID 65 (Q): H 8.104 8.104 8.016 0.088 RESID 66 (P): HA 4.383 4.383 4.301 0.082 RESID 66 (P): CA 65.917 65.917 64.588 1.329 RESID 66 (P): CB 31.099 31.099 31.230 -0.131 RESID 67 (S): N 111.415 111.415 112.818 -1.403 RESID 67 (S): HA 4.493 4.493 4.532 -0.039 RESID 67 (S): CA 59.696 59.696 56.893 2.803 RESID 67 (S): CB 64.031 64.031 62.475 1.556 RESID 67 (S): H 7.824 7.824 7.728 0.096 RESID 68 (L): N 121.102 121.102 121.303 -0.201 RESID 68 (L): HA 3.816 3.816 4.044 -0.228 RESID 68 (L): CA 57.948 57.948 57.161 0.787 RESID 68 (L): CB 41.769 41.769 41.814 -0.045 RESID 68 (L): H 7.647 7.647 7.237 0.410 RESID 69 (Q): N 116.415 116.415 117.765 -1.350 RESID 69 (Q): HA 4.069 4.069 4.191 -0.122 RESID 69 (Q): CA 58.470 58.470 57.972 0.498 RESID 69 (Q): CB 28.428 28.428 29.170 -0.742 RESID 69 (Q): H 8.060 8.060 8.363 -0.303 RESID 70 (T): N 106.728 106.728 111.087 -4.359 RESID 70 (T): HA 4.481 4.481 4.412 0.069 RESID 70 (T): CA 61.291 61.291 61.683 -0.392 RESID 70 (T): CB 69.415 69.415 68.091 1.324 RESID 70 (T): H 7.515 7.515 8.111 -0.596 RESID 71 (G): N 109.540 109.540 110.863 -1.323 RESID 71 (G): CA 45.553 45.553 43.804 1.749 RESID 71 (G): H 7.692 7.692 7.457 0.235 RESID 72 (S): N 114.540 114.540 114.012 0.528 RESID 72 (S): HA 4.625 4.625 4.675 -0.050 RESID 72 (S): CA 57.319 57.319 56.861 0.458 RESID 72 (S): CB 64.599 64.599 65.481 -0.882 RESID 72 (S): H 8.045 8.045 8.168 -0.123 RESID 73 (E): N 124.228 124.228 121.023 3.205 RESID 73 (E): HA 4.087 4.087 4.027 0.060 RESID 73 (E): CA 59.380 59.380 60.497 -1.117 RESID 73 (E): CB 29.302 29.302 29.570 -0.268 RESID 73 (E): H 9.092 9.092 8.937 0.155 RESID 74 (E): N 120.165 120.165 119.213 0.952 RESID 74 (E): HA 4.258 4.258 4.401 -0.143 RESID 74 (E): CA 60.306 60.306 59.185 1.121 RESID 74 (E): CB 29.462 29.462 29.859 -0.397 RESID 74 (E): H 8.665 8.665 7.731 0.934 RESID 75 (L): N 121.415 121.415 120.829 0.586 RESID 75 (L): HA 4.183 4.183 4.007 0.176 RESID 75 (L): CA 57.932 57.932 58.127 -0.195 RESID 75 (L): CB 41.178 41.178 41.987 -0.809 RESID 75 (L): H 7.765 7.765 7.592 0.173 RESID 76 (R): N 119.228 119.228 119.241 -0.013 RESID 76 (R): HA 3.933 3.933 3.934 -0.001 RESID 76 (R): CA 59.682 59.682 60.266 -0.584 RESID 76 (R): CB 29.197 29.197 30.331 -1.134 RESID 76 (R): H 7.868 7.868 8.182 -0.314 RESID 77 (S): N 114.228 114.228 116.028 -1.800 RESID 77 (S): HA 4.263 4.263 4.161 0.102 RESID 77 (S): CA 62.668 62.668 61.930 0.738 RESID 77 (S): CB 62.849 62.849 62.888 -0.039 RESID 77 (S): H 8.576 8.576 7.930 0.646 RESID 78 (L): N 125.790 125.790 124.046 1.744 RESID 78 (L): HA 4.421 4.421 4.283 0.138 RESID 78 (L): CA 58.962 58.962 58.069 0.893 RESID 78 (L): CB 41.918 41.918 41.141 0.777 RESID 78 (L): H 8.458 8.458 8.416 0.042 RESID 79 (Y): N 119.852 119.852 119.366 0.486 RESID 79 (Y): HA 3.661 3.661 4.077 -0.416 RESID 79 (Y): CA 62.802 62.802 61.672 1.131 RESID 79 (Y): CB 39.194 39.194 38.314 0.880 RESID 79 (Y): H 8.694 8.694 8.498 0.196 RESID 80 (N): N 117.040 117.040 117.733 -0.693 RESID 80 (N): HA 4.284 4.284 4.464 -0.180 RESID 80 (N): CA 55.787 55.787 56.486 -0.699 RESID 80 (N): CB 37.839 37.839 38.447 -0.607 RESID 80 (N): H 8.871 8.871 7.891 0.980 RESID 81 (T): N 115.790 115.790 118.748 -2.958 RESID 81 (T): HA 3.945 3.945 4.239 -0.294 RESID 81 (T): CA 67.855 67.855 67.335 0.520 RESID 81 (T): CB 69.140 69.140 69.313 -0.173 RESID 81 (T): H 8.119 8.119 8.184 -0.065 RESID 82 (I): N 121.102 121.102 121.123 -0.021 RESID 82 (I): HA 3.668 3.668 3.790 -0.122 RESID 82 (I): CA 64.520 64.520 65.196 -0.676 RESID 82 (I): CB 36.486 36.486 37.397 -0.911 RESID 82 (I): H 8.090 8.090 8.694 -0.604 RESID 83 (A): N 125.165 125.165 123.058 2.107 RESID 83 (A): HA 3.891 3.891 3.913 -0.022 RESID 83 (A): CA 55.855 55.855 55.162 0.693 RESID 83 (A): CB 17.841 17.841 17.874 -0.033 RESID 83 (A): H 8.782 8.782 7.274 1.508 RESID 84 (V): N 117.665 117.665 119.566 -1.901 RESID 84 (V): HA 3.328 3.328 3.508 -0.180 RESID 84 (V): CA 67.465 67.465 66.437 1.028 RESID 84 (V): CB 30.695 30.695 31.334 -0.638 RESID 84 (V): H 7.795 7.795 7.498 0.297 RESID 85 (L): N 122.040 122.040 119.876 2.164 RESID 85 (L): HA 3.815 3.815 3.930 -0.115 RESID 85 (L): CA 58.310 58.310 57.883 0.427 RESID 85 (L): CB 42.148 42.148 41.489 0.659 RESID 85 (L): H 8.163 8.163 8.068 0.095 RESID 86 (Y): N 118.915 118.915 120.594 -1.679 RESID 86 (Y): HA 3.912 3.912 4.059 -0.147 RESID 86 (Y): CA 62.818 62.818 61.387 1.431 RESID 86 (Y): CB 38.287 38.287 37.854 0.433 RESID 86 (Y): H 9.062 9.062 7.761 1.301 RESID 87 (C): N 116.102 116.102 116.469 -0.367 RESID 87 (C): HA 3.794 3.794 3.694 0.100 RESID 87 (C): CA 65.966 65.966 62.995 2.971 RESID 87 (C): CB 46.557 46.557 25.979 20.578 RESID 87 (C): H 7.515 7.515 8.084 -0.569 RESID 88 (V): N 119.978 119.978 118.563 1.415 RESID 88 (V): HA 3.878 3.878 3.944 -0.066 RESID 88 (V): CA 66.421 66.421 65.828 0.593 RESID 88 (V): CB 31.587 31.587 31.222 0.365 RESID 88 (V): H 8.429 8.429 7.499 0.930 RESID 89 (H): N 118.915 118.915 115.668 3.247 RESID 89 (H): HA 4.875 4.875 4.618 0.257 RESID 89 (H): CA 57.120 57.120 56.309 0.811 RESID 89 (H): CB 29.083 29.083 29.340 -0.257 RESID 89 (H): H 8.797 8.797 7.354 1.443 RESID 90 (Q): N 116.728 116.728 117.792 -1.064 RESID 90 (Q): HA 4.385 4.385 4.278 0.107 RESID 90 (Q): CA 55.289 55.289 54.656 0.633 RESID 90 (Q): CB 30.952 30.952 28.877 2.075 RESID 90 (Q): H 7.986 7.986 7.285 0.701 RESID 91 (R): N 115.165 115.165 116.068 -0.903 RESID 91 (R): HA 4.013 4.013 3.928 0.085 RESID 91 (R): CA 57.183 57.183 57.148 0.035 RESID 91 (R): CB 26.049 26.049 27.087 -1.038 RESID 91 (R): H 7.883 7.883 7.731 0.152 RESID 92 (I): N 120.087 120.087 120.061 0.026 RESID 92 (I): HA 3.985 3.985 4.239 -0.254 RESID 92 (I): CA 60.656 60.656 60.159 0.497 RESID 92 (I): CB 38.930 38.930 40.201 -1.271 RESID 92 (I): H 8.335 8.335 8.137 0.198 RESID 93 (D): N 129.228 129.228 125.915 3.313 RESID 93 (D): HA 4.485 4.485 4.976 -0.491 RESID 93 (D): CA 55.043 55.043 53.223 1.820 RESID 93 (D): CB 40.396 40.396 42.648 -2.252 RESID 93 (D): H 8.620 8.620 8.456 0.164 RESID 94 (V): N 115.790 115.790 115.731 0.059 RESID 94 (V): HA 4.633 4.633 4.740 -0.107 RESID 94 (V): CA 59.120 59.120 58.953 0.167 RESID 94 (V): CB 35.512 35.512 34.771 0.741 RESID 94 (V): H 7.751 7.751 8.255 -0.504 RESID 95 (K): N 118.915 118.915 118.131 0.784 RESID 95 (K): HA 4.393 4.393 4.539 -0.146 RESID 95 (K): CA 56.671 56.671 56.170 0.501 RESID 95 (K): CB 34.008 34.008 35.221 -1.213 RESID 95 (K): H 9.239 9.239 8.425 0.814 RESID 96 (D): N 112.040 112.040 114.254 -2.214 RESID 96 (D): HA 5.562 5.562 5.331 0.231 RESID 96 (D): CA 52.829 52.829 52.653 0.176 RESID 96 (D): CB 44.604 44.604 43.670 0.934 RESID 96 (D): H 7.412 7.412 7.457 -0.045 RESID 97 (T): N 109.540 109.540 113.269 -3.729 RESID 97 (T): HA 3.661 3.661 4.099 -0.438 RESID 97 (T): CA 65.947 65.947 66.124 -0.177 RESID 97 (T): CB 70.285 70.285 69.059 1.226 RESID 97 (T): H 7.250 7.250 8.290 -1.040 RESID 98 (K): N 121.102 121.102 122.286 -1.184 RESID 98 (K): HA 3.945 3.945 4.047 -0.102 RESID 98 (K): CA 59.628 59.628 59.090 0.538 RESID 98 (K): CB 31.927 31.927 31.934 -0.007 RESID 98 (K): H 7.868 7.868 7.872 -0.004 RESID 99 (E): N 119.228 119.228 119.215 0.013 RESID 99 (E): HA 4.077 4.077 3.970 0.107 RESID 99 (E): CA 59.795 59.795 59.573 0.222 RESID 99 (E): CB 30.246 30.246 29.624 0.622 RESID 99 (E): H 8.384 8.384 8.670 -0.286 RESID 100 (A): N 118.915 118.915 121.743 -2.828 RESID 100 (A): HA 4.386 4.386 4.126 0.260 RESID 100 (A): CA 55.396 55.396 54.818 0.578 RESID 100 (A): CB 19.759 19.759 18.398 1.361 RESID 100 (A): H 7.382 7.382 7.474 -0.092 RESID 101 (L): N 117.978 117.978 119.492 -1.514 RESID 101 (L): HA 4.020 4.020 4.043 -0.023 RESID 101 (L): CA 57.975 57.975 57.896 0.079 RESID 101 (L): CB 41.493 41.493 40.928 0.564 RESID 101 (L): H 8.119 8.119 7.588 0.531 RESID 102 (D): N 120.478 120.478 119.771 0.707 RESID 102 (D): HA 4.367 4.367 4.644 -0.277 RESID 102 (D): CA 57.352 57.352 57.135 0.217 RESID 102 (D): CB 39.722 39.722 40.967 -1.245 RESID 102 (D): H 8.679 8.679 8.102 0.577 RESID 103 (K): N 120.165 120.165 119.523 0.642 RESID 103 (K): HA 4.164 4.164 4.070 0.094 RESID 103 (K): CA 58.364 58.364 59.755 -1.391 RESID 103 (K): CB 31.532 31.532 32.469 -0.937 RESID 103 (K): H 8.207 8.207 7.410 0.797 RESID 104 (I): N 119.852 119.852 119.913 -0.061 RESID 104 (I): HA 3.810 3.810 3.811 -0.001 RESID 104 (I): CA 64.608 64.608 65.155 -0.547 RESID 104 (I): CB 37.434 37.434 38.095 -0.661 RESID 104 (I): H 8.163 8.163 7.831 0.332 RESID 105 (E): N 121.415 121.415 119.814 1.601 RESID 105 (E): HA 4.035 4.035 3.889 0.146 RESID 105 (E): CA 59.634 59.634 59.943 -0.309 RESID 105 (E): CB 32.756 32.756 29.332 3.424 RESID 105 (E): H 8.001 8.001 8.177 -0.176 RESID 106 (E): N 119.228 119.228 118.455 0.773 RESID 106 (E): HA 4.090 4.090 4.008 0.082 RESID 106 (E): CA 59.267 59.267 59.531 -0.264 RESID 106 (E): CB 29.597 29.597 29.640 -0.043 RESID 106 (E): H 8.031 8.031 7.943 0.088 RESID 107 (E): N 118.915 118.915 119.090 -0.175 RESID 107 (E): HA 4.073 4.073 4.075 -0.002 RESID 107 (E): CA 59.341 59.341 58.986 0.355 RESID 107 (E): CB 29.870 29.870 29.589 0.281 RESID 107 (E): H 8.016 8.016 7.699 0.317 RESID 108 (Q): N 118.290 118.290 118.897 -0.607 RESID 108 (Q): HA 4.147 4.147 4.104 0.043 RESID 108 (Q): CA 58.407 58.407 58.662 -0.255 RESID 108 (Q): CB 28.845 28.845 28.517 0.328 RESID 108 (Q): H 8.252 8.252 7.619 0.633 RESID 109 (N): N 118.290 118.290 118.522 -0.232 RESID 109 (N): HA 4.617 4.617 4.488 0.129 RESID 109 (N): CA 54.882 54.882 55.929 -1.047 RESID 109 (N): CB 38.525 38.525 38.455 0.070 RESID 109 (N): H 8.252 8.252 8.098 0.154 RESID 110 (K): N 120.478 120.478 119.594 0.884 RESID 110 (K): HA 4.230 4.230 4.153 0.077 RESID 110 (K): CA 58.311 58.311 59.522 -1.211 RESID 110 (K): CB 32.691 32.691 32.370 0.321 RESID 110 (K): H 8.031 8.031 7.585 0.446 RESID 111 (S): N 114.540 114.540 113.974 0.566 RESID 111 (S): HA 4.368 4.368 4.335 0.033 RESID 111 (S): CA 59.764 59.764 61.130 -1.366 RESID 111 (S): CB 63.442 63.442 63.038 0.404 RESID 111 (S): H 8.031 8.031 7.629 0.402 RESID 112 (K): N 122.040 122.040 120.987 1.053 RESID 112 (K): HA 4.245 4.245 4.171 0.074 RESID 112 (K): CA 57.329 57.329 58.193 -0.864 RESID 112 (K): CB 32.775 32.775 32.802 -0.027 RESID 112 (K): H 7.957 7.957 7.943 0.014 RESID 113 (K): N 120.790 120.790 119.103 1.687 RESID 113 (K): HA 4.150 4.150 4.099 0.051 RESID 113 (K): CA 59.134 59.134 59.035 0.099 RESID 113 (K): CB 32.766 32.766 32.448 0.318 RESID 113 (K): H 8.016 8.016 7.980 0.036 RESID 114 (K): N 121.728 121.728 116.708 5.020 RESID 114 (K): HA 4.263 4.263 4.368 -0.105 RESID 114 (K): CA 57.185 57.185 55.769 1.416 RESID 114 (K): CB 32.857 32.857 31.839 1.018 RESID 114 (K): H 8.119 8.119 7.541 0.578 RESID 115 (A): N 124.228 124.228 120.520 3.708 RESID 115 (A): HA 4.268 4.268 4.558 -0.290 RESID 115 (A): CA 53.035 53.035 52.459 0.576 RESID 115 (A): CB 19.038 19.038 18.912 0.126 RESID 115 (A): H 8.178 8.178 7.759 0.419 RESID 116 (Q): N 119.228 119.228 118.962 0.266 RESID 116 (Q): HA 4.248 4.248 4.193 0.055 RESID 116 (Q): CA 56.549 56.549 58.192 -1.643 RESID 116 (Q): H 8.237 8.237 8.448 -0.211 RESID 117 (Q): N 120.478 120.478 119.435 1.043 RESID 117 (Q): HA 4.269 4.269 4.031 0.238 RESID 117 (Q): CA 56.324 56.324 58.199 -1.875 RESID 117 (Q): CB 29.606 29.606 27.571 2.035 RESID 117 (Q): H 8.266 8.266 8.637 -0.371 RESID 118 (A): N 124.852 124.852 121.659 3.193 RESID 118 (A): HA 4.276 4.276 4.131 0.145 RESID 118 (A): CA 52.837 52.837 52.970 -0.133 RESID 118 (A): CB 19.062 19.062 18.375 0.687 RESID 118 (A): H 8.266 8.266 8.158 0.108 RESID 119 (A): N 122.978 122.978 120.657 2.321 RESID 119 (A): HA 4.294 4.294 4.620 -0.326 RESID 119 (A): CA 52.637 52.637 50.712 1.925 RESID 119 (A): CB 19.201 19.201 20.133 -0.932 RESID 119 (A): H 8.163 8.163 7.671 0.492 RESID 120 (A): N 122.665 122.665 119.490 3.175 RESID 120 (A): HA 4.277 4.277 4.018 0.259 RESID 120 (A): CA 52.736 52.736 53.220 -0.484 RESID 120 (A): CB 19.167 19.167 17.355 1.812 RESID 120 (A): H 8.163 8.163 8.586 -0.423 RESID 121 (D): N 119.228 119.228 118.215 1.013 RESID 121 (D): HA 4.682 4.682 4.778 -0.096 RESID 121 (D): CA 54.264 54.264 53.912 0.352 RESID 121 (D): CB 41.128 41.128 40.985 0.143 RESID 121 (D): H 8.252 8.252 8.765 -0.513 RESID 122 (T): N 113.602 113.602 109.527 4.075 RESID 122 (T): HA 4.358 4.358 4.760 -0.402 RESID 122 (T): CA 61.971 61.971 60.773 1.198 RESID 122 (T): CB 69.586 69.586 71.907 -2.321 RESID 122 (T): H 8.075 8.075 7.831 0.244 RESID 123 (G): N 110.478 110.478 109.789 0.689 RESID 123 (G): CA 45.603 45.603 45.291 0.312 RESID 123 (G): H 8.414 8.414 8.435 -0.021 RESID 124 (N): N 118.602 118.602 120.519 -1.917 RESID 124 (N): HA 4.608 4.608 4.751 -0.143 RESID 124 (N): CA 54.733 54.733 53.673 1.060 RESID 124 (N): CB 38.538 38.538 38.902 -0.364 RESID 124 (N): H 8.266 8.266 8.341 -0.075 RESID 125 (N): N 119.228 119.228 120.412 -1.184 RESID 125 (N): HA 4.724 4.724 4.928 -0.204 RESID 125 (N): CA 53.453 53.453 52.790 0.663 RESID 125 (N): CB 38.813 38.813 40.549 -1.736 RESID 125 (N): H 8.443 8.443 8.409 0.034 RESID 126 (S): N 115.790 115.790 115.688 0.102 RESID 126 (S): HA 4.388 4.388 4.617 -0.229 RESID 126 (S): CA 58.851 58.851 57.580 1.271 RESID 126 (S): CB 63.926 63.926 63.124 0.802 RESID 126 (S): H 8.266 8.266 8.230 0.036 RESID 127 (Q): N 121.728 121.728 125.318 -3.590 RESID 127 (Q): HA 4.323 4.323 4.344 -0.021 RESID 127 (Q): CA 56.223 56.223 55.794 0.429 RESID 127 (Q): CB 29.168 29.168 29.102 0.066 RESID 127 (Q): H 8.355 8.355 8.723 -0.368 RESID 128 (V): N 119.852 119.852 116.829 3.023 RESID 128 (V): HA 4.109 4.109 4.494 -0.385 RESID 128 (V): CA 62.665 62.665 60.992 1.673 RESID 128 (V): CB 32.769 32.769 33.151 -0.382 RESID 128 (V): H 7.986 7.986 7.981 0.005 RESID 129 (S): N 117.978 117.978 117.787 0.191 RESID 129 (S): HA 4.136 4.136 4.850 -0.714 RESID 129 (S): CA 58.404 58.404 57.413 0.991 RESID 129 (S): CB 63.755 63.755 63.328 0.427 RESID 129 (S): H 8.252 8.252 8.430 -0.178 RESID 130 (Q): N 121.728 121.728 123.062 -1.334 RESID 130 (Q): HA 4.355 4.355 4.502 -0.147 RESID 130 (Q): CA 56.150 56.150 55.025 1.125 RESID 130 (Q): CB 29.373 29.373 30.422 -1.050 RESID 130 (Q): H 8.355 8.355 8.478 -0.123 RESID 131 (N): N 118.290 118.290 116.854 1.436 RESID 131 (N): HA 4.632 4.632 4.279 0.353 RESID 131 (N): CA 53.568 53.568 54.954 -1.386 RESID 131 (N): H 8.252 8.252 8.942 -0.690 N HA C CA CB H RESID 4 (R): -1.857 -0.191 ----- 0.360 0.598 -0.169 RESID 5 (A): 0.097 -0.124 ----- 0.915 2.071 0.170 RESID 6 (S): -3.004 -0.121 ----- 0.776 1.530 0.109 RESID 7 (V): -4.144 -0.273 ----- 1.574 -0.157 -0.109 RESID 8 (L): -2.306 0.180 ----- -0.587 0.881 -0.183 RESID 9 (S): -1.402 0.160 ----- -0.754 0.243 0.348 RESID 10 (G): 0.711 ----- ----- 0.681 ----- 0.258 RESID 11 (G): 1.362 ----- ----- 0.260 ----- 0.995 RESID 12 (E): -1.899 -0.044 ----- 0.339 1.835 0.148 RESID 13 (L): -0.370 0.045 ----- -0.246 -0.833 -0.005 RESID 14 (D): -2.507 0.112 ----- -0.721 0.145 -0.167 RESID 15 (K): -3.611 -0.007 ----- -1.114 0.076 -0.568 RESID 16 (W): -0.173 -0.133 ----- -0.294 1.602 0.428 RESID 17 (E): 10.983 0.346 ----- -2.094 0.276 -0.658 RESID 18 (K): -2.683 0.198 ----- -2.694 0.478 0.141 RESID 19 (I): 5.155 -0.355 ----- -0.391 0.414 -0.368 RESID 20 (R): 2.022 -0.012 ----- 1.738 -0.397 -0.266 RESID 21 (L): 0.647 -0.364 ----- 1.678 -0.592 0.058 RESID 22 (R): 6.082 0.201 ----- -0.131 1.194 1.619 RESID 23 (P): ----- 0.028 ----- -1.085 -0.439 ----- RESID 24 (G): 3.886 ----- ----- 1.378 ----- 1.054 RESID 25 (G): 0.600 ----- ----- -0.180 ----- 0.768 RESID 26 (K): -2.023 -0.217 ----- 0.628 1.117 0.328 RESID 27 (K): -1.947 -0.243 ----- 1.519 -0.708 -0.134 RESID 28 (Q): 1.792 0.511 ----- -0.716 3.846 0.050 RESID 29 (Y): 0.594 -0.717 ----- 1.051 -2.000 -0.498 RESID 30 (K): -2.863 0.339 ----- -1.100 2.462 1.556 RESID 31 (L): 3.202 0.097 ----- 1.015 -0.615 1.094 RESID 32 (K): -2.563 0.197 ----- -0.387 -0.165 -0.203 RESID 33 (H): 2.473 -0.103 ----- 3.353 2.346 0.241 RESID 34 (I): -1.449 -0.117 ----- -0.929 -0.735 0.374 RESID 35 (V): 3.193 -0.181 ----- -0.031 0.712 -0.803 RESID 36 (W): -2.532 0.005 ----- -0.038 -0.878 0.538 RESID 37 (A): 1.404 -0.207 ----- 0.186 -0.509 0.035 RESID 38 (S): -2.151 -0.135 ----- 0.800 -0.254 0.592 RESID 39 (R): -0.812 0.161 ----- -0.799 -0.235 0.045 RESID 40 (E): 2.353 -0.047 ----- 0.182 0.974 0.730 RESID 41 (L): -3.057 -0.162 ----- 0.498 -1.874 0.235 RESID 42 (E): -1.865 0.129 ----- 0.472 0.425 -0.247 RESID 43 (R): 0.756 0.039 ----- 0.437 -0.408 0.419 RESID 44 (F): -0.450 -0.012 ----- 0.568 1.104 -0.086 RESID 45 (A): -0.438 0.080 ----- 0.146 -0.572 0.258 RESID 46 (V): 0.981 -0.055 ----- -0.243 0.143 0.157 RESID 47 (N): -1.198 -0.054 ----- -1.243 0.113 -0.439 RESID 48 (P): ----- -0.200 ----- -0.325 -0.185 ----- RESID 49 (G): 0.764 ----- ----- 0.202 ----- -0.056 RESID 50 (L): 0.055 -0.014 ----- 1.154 -0.196 0.250 RESID 51 (L): -6.241 0.053 ----- -0.471 0.574 -0.404 RESID 52 (E): 0.752 -0.287 ----- 3.203 1.693 -0.011 RESID 53 (T): 12.046 -0.126 ----- -1.618 1.428 -0.297 RESID 54 (S): -2.398 -0.215 ----- 1.282 -0.427 0.376 RESID 55 (E): -0.142 -0.298 ----- 1.518 -0.606 0.345 RESID 56 (G): 2.049 ----- ----- 0.466 ----- 0.293 RESID 57 (C): -1.950 -0.090 ----- 0.843 20.474 0.020 RESID 58 (R): 0.842 0.031 ----- 0.452 -0.357 0.619 RESID 59 (Q): 1.133 -0.046 ----- 0.725 -0.808 0.506 RESID 60 (I): 0.239 -0.054 ----- 0.287 -0.075 -0.374 RESID 61 (L): 1.456 -0.341 ----- 1.634 -0.664 0.087 RESID 62 (G): -2.874 ----- ----- 0.344 ----- 0.009 RESID 63 (Q): 1.376 -0.239 ----- 1.174 -0.127 0.221 RESID 64 (L): -1.668 -0.011 ----- 0.547 2.071 0.928 RESID 65 (Q): 0.603 0.052 ----- 1.959 -2.010 0.088 RESID 66 (P): ----- 0.082 ----- 1.329 -0.131 ----- RESID 67 (S): -1.403 -0.039 ----- 2.803 1.556 0.096 RESID 68 (L): -0.201 -0.228 ----- 0.787 -0.045 0.410 RESID 69 (Q): -1.350 -0.122 ----- 0.498 -0.742 -0.303 RESID 70 (T): -4.359 0.069 ----- -0.392 1.324 -0.596 RESID 71 (G): -1.323 ----- ----- 1.749 ----- 0.235 RESID 72 (S): 0.528 -0.050 ----- 0.458 -0.882 -0.123 RESID 73 (E): 3.205 0.060 ----- -1.117 -0.268 0.155 RESID 74 (E): 0.952 -0.143 ----- 1.121 -0.397 0.934 RESID 75 (L): 0.586 0.176 ----- -0.195 -0.809 0.173 RESID 76 (R): -0.013 -0.001 ----- -0.584 -1.134 -0.314 RESID 77 (S): -1.800 0.102 ----- 0.738 -0.039 0.646 RESID 78 (L): 1.744 0.138 ----- 0.893 0.777 0.042 RESID 79 (Y): 0.486 -0.416 ----- 1.131 0.880 0.196 RESID 80 (N): -0.693 -0.180 ----- -0.699 -0.607 0.980 RESID 81 (T): -2.958 -0.294 ----- 0.520 -0.173 -0.065 RESID 82 (I): -0.021 -0.122 ----- -0.676 -0.911 -0.604 RESID 83 (A): 2.107 -0.022 ----- 0.693 -0.033 1.508 RESID 84 (V): -1.901 -0.180 ----- 1.028 -0.638 0.297 RESID 85 (L): 2.164 -0.115 ----- 0.427 0.659 0.095 RESID 86 (Y): -1.679 -0.147 ----- 1.431 0.433 1.301 RESID 87 (C): -0.367 0.100 ----- 2.971 20.578 -0.569 RESID 88 (V): 1.415 -0.066 ----- 0.593 0.365 0.930 RESID 89 (H): 3.247 0.257 ----- 0.811 -0.257 1.443 RESID 90 (Q): -1.064 0.107 ----- 0.633 2.075 0.701 RESID 91 (R): -0.903 0.085 ----- 0.035 -1.038 0.152 RESID 92 (I): 0.026 -0.254 ----- 0.497 -1.271 0.198 RESID 93 (D): 3.313 -0.491 ----- 1.820 -2.252 0.164 RESID 94 (V): 0.059 -0.107 ----- 0.167 0.741 -0.504 RESID 95 (K): 0.784 -0.146 ----- 0.501 -1.213 0.814 RESID 96 (D): -2.214 0.231 ----- 0.176 0.934 -0.045 RESID 97 (T): -3.729 -0.438 ----- -0.177 1.226 -1.040 RESID 98 (K): -1.184 -0.102 ----- 0.538 -0.007 -0.004 RESID 99 (E): 0.013 0.107 ----- 0.222 0.622 -0.286 RESID 100 (A): -2.828 0.260 ----- 0.578 1.361 -0.092 RESID 101 (L): -1.514 -0.023 ----- 0.079 0.564 0.531 RESID 102 (D): 0.707 -0.277 ----- 0.217 -1.245 0.577 RESID 103 (K): 0.642 0.094 ----- -1.391 -0.937 0.797 RESID 104 (I): -0.061 -0.001 ----- -0.547 -0.661 0.332 RESID 105 (E): 1.601 0.146 ----- -0.309 3.424 -0.176 RESID 106 (E): 0.773 0.082 ----- -0.264 -0.043 0.088 RESID 107 (E): -0.175 -0.002 ----- 0.355 0.281 0.317 RESID 108 (Q): -0.607 0.043 ----- -0.255 0.328 0.633 RESID 109 (N): -0.232 0.129 ----- -1.047 0.070 0.154 RESID 110 (K): 0.884 0.077 ----- -1.211 0.321 0.446 RESID 111 (S): 0.566 0.033 ----- -1.366 0.404 0.402 RESID 112 (K): 1.053 0.074 ----- -0.864 -0.027 0.014 RESID 113 (K): 1.687 0.051 ----- 0.099 0.318 0.036 RESID 114 (K): 5.020 -0.105 ----- 1.416 1.018 0.578 RESID 115 (A): 3.708 -0.290 ----- 0.576 0.126 0.419 RESID 116 (Q): 0.266 0.055 ----- -1.643 ----- -0.211 RESID 117 (Q): 1.043 0.238 ----- -1.875 2.035 -0.371 RESID 118 (A): 3.193 0.145 ----- -0.133 0.687 0.108 RESID 119 (A): 2.321 -0.326 ----- 1.925 -0.932 0.492 RESID 120 (A): 3.175 0.259 ----- -0.484 1.812 -0.423 RESID 121 (D): 1.013 -0.096 ----- 0.352 0.143 -0.513 RESID 122 (T): 4.075 -0.402 ----- 1.198 -2.321 0.244 RESID 123 (G): 0.689 ----- ----- 0.312 ----- -0.021 RESID 124 (N): -1.917 -0.143 ----- 1.060 -0.364 -0.075 RESID 125 (N): -1.184 -0.204 ----- 0.663 -1.736 0.034 RESID 126 (S): 0.102 -0.229 ----- 1.271 0.802 0.036 RESID 127 (Q): -3.590 -0.021 ----- 0.429 0.066 -0.368 RESID 128 (V): 3.023 -0.385 ----- 1.673 -0.382 0.005 RESID 129 (S): 0.191 -0.714 ----- 0.991 0.427 -0.178 RESID 130 (Q): -1.334 -0.147 ----- 1.125 -1.050 -0.123 RESID 131 (N): 1.436 0.353 ----- -1.386 ----- -0.690 DATA CS_STAT_INFO N RMS: 2.575 ppm Count: 126 Average Difference: -0.173 +/- 2.580 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 138 Average Difference: 0.034 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.084 ppm Count: 129 Average Difference: -0.319 +/- 1.040 ppm DATA CS_STAT_INFO CB RMS: 2.887 ppm Count: 118 Average Difference: -0.481 +/- 2.859 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 126 Average Difference: -0.163 +/- 0.493 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.842 123.842 125.514 -1.672 RESID 3 (A): HA 4.328 4.328 4.776 -0.448 RESID 3 (A): CA 52.537 52.537 51.492 1.045 RESID 3 (A): CB 17.251 17.251 20.858 -3.607 RESID 3 (A): H 8.183 8.183 8.108 0.075 RESID 4 (R): N 120.165 120.165 120.548 -0.383 RESID 4 (R): HA 4.256 4.256 4.607 -0.351 RESID 4 (R): CA 55.965 55.965 56.214 -0.249 RESID 4 (R): CB 30.961 30.961 30.451 0.510 RESID 4 (R): H 8.429 8.429 8.447 -0.018 RESID 5 (A): N 125.165 125.165 126.681 -1.516 RESID 5 (A): HA 4.282 4.282 4.445 -0.163 RESID 5 (A): CA 52.371 52.371 51.581 0.790 RESID 5 (A): CB 19.672 19.672 20.198 -0.526 RESID 5 (A): H 8.370 8.370 8.314 0.056 RESID 6 (S): N 114.540 114.540 116.253 -1.713 RESID 6 (S): HA 4.479 4.479 4.767 -0.288 RESID 6 (S): CA 57.804 57.804 57.453 0.351 RESID 6 (S): CB 64.034 64.034 64.337 -0.303 RESID 6 (S): H 8.134 8.134 8.307 -0.173 RESID 7 (V): N 121.415 121.415 124.689 -3.274 RESID 7 (V): HA 3.617 3.617 3.921 -0.304 RESID 7 (V): CA 65.711 65.711 63.869 1.842 RESID 7 (V): CB 31.936 31.936 32.124 -0.188 RESID 7 (V): H 8.119 8.119 8.510 -0.391 RESID 8 (L): N 115.478 115.478 117.583 -2.105 RESID 8 (L): HA 4.914 4.914 4.730 0.184 RESID 8 (L): CA 52.475 52.475 53.197 -0.722 RESID 8 (L): CB 44.314 44.314 43.844 0.470 RESID 8 (L): H 7.382 7.382 7.529 -0.147 RESID 9 (S): N 118.290 118.290 119.401 -1.111 RESID 9 (S): HA 4.606 4.606 4.507 0.099 RESID 9 (S): CA 57.197 57.197 57.749 -0.552 RESID 9 (S): CB 65.426 65.426 65.468 -0.042 RESID 9 (S): H 9.166 9.166 8.991 0.175 RESID 10 (G): N 109.228 109.228 108.640 0.588 RESID 10 (G): CA 47.674 47.674 46.899 0.775 RESID 10 (G): H 8.959 8.959 8.719 0.240 RESID 11 (G): N 111.102 111.102 109.878 1.224 RESID 11 (G): CA 46.661 46.661 46.451 0.210 RESID 11 (G): H 8.782 8.782 7.826 0.956 RESID 12 (E): N 120.165 120.165 122.101 -1.936 RESID 12 (E): HA 3.950 3.950 4.022 -0.072 RESID 12 (E): CA 59.096 59.096 58.692 0.404 RESID 12 (E): CB 31.290 31.290 29.556 1.734 RESID 12 (E): H 7.751 7.751 7.532 0.219 RESID 13 (L): N 121.415 121.415 121.960 -0.545 RESID 13 (L): HA 4.108 4.108 4.015 0.093 RESID 13 (L): CA 58.062 58.062 58.452 -0.390 RESID 13 (L): CB 40.936 40.936 41.929 -0.993 RESID 13 (L): H 8.340 8.340 8.427 -0.087 RESID 14 (D): N 116.415 116.415 118.032 -1.617 RESID 14 (D): HA 4.393 4.393 4.355 0.038 RESID 14 (D): CA 57.136 57.136 57.890 -0.754 RESID 14 (D): CB 41.086 41.086 40.807 0.279 RESID 14 (D): H 7.574 7.574 7.858 -0.284 RESID 15 (K): N 115.478 115.478 119.328 -3.850 RESID 15 (K): HA 4.046 4.046 4.165 -0.119 RESID 15 (K): CA 58.402 58.402 59.318 -0.916 RESID 15 (K): CB 32.359 32.359 32.628 -0.269 RESID 15 (K): H 7.117 7.117 7.374 -0.257 RESID 16 (W): N 121.693 121.693 121.819 -0.126 RESID 16 (W): HA 4.025 4.025 4.281 -0.256 RESID 16 (W): CA 60.286 60.286 60.772 -0.486 RESID 16 (W): CB 31.113 31.113 29.514 1.599 RESID 16 (W): H 8.646 8.646 8.614 0.032 RESID 17 (E): N 127.710 127.710 115.674 12.036 RESID 17 (E): HA 4.691 4.691 4.500 0.191 RESID 17 (E): CA 56.769 56.769 57.815 -1.046 RESID 17 (E): CB 29.745 29.745 29.730 0.015 RESID 17 (E): H 7.571 7.571 7.901 -0.330 RESID 18 (K): N 115.790 115.790 119.222 -3.432 RESID 18 (K): HA 4.497 4.497 4.375 0.122 RESID 18 (K): CA 55.569 55.569 55.607 -0.038 RESID 18 (K): CB 33.939 33.939 32.850 1.089 RESID 18 (K): H 7.456 7.456 7.602 -0.146 RESID 19 (I): N 124.228 124.228 119.614 4.614 RESID 19 (I): HA 3.557 3.557 4.436 -0.879 RESID 19 (I): CA 63.120 63.120 59.766 3.354 RESID 19 (I): CB 38.182 38.182 40.599 -2.417 RESID 19 (I): H 7.633 7.633 7.209 0.424 RESID 20 (R): N 125.790 125.790 125.766 0.024 RESID 20 (R): HA 4.428 4.428 4.479 -0.051 RESID 20 (R): CA 56.495 56.495 56.582 -0.087 RESID 20 (R): CB 31.537 31.537 31.006 0.531 RESID 20 (R): H 8.031 8.031 8.781 -0.750 RESID 21 (L): N 120.165 120.165 123.541 -3.376 RESID 21 (L): HA 3.431 3.431 3.566 -0.135 RESID 21 (L): CA 58.235 58.235 56.988 1.247 RESID 21 (L): CB 41.554 41.554 41.896 -0.342 RESID 21 (L): H 7.810 7.810 8.682 -0.872 RESID 22 (R): N 119.540 119.540 113.511 6.029 RESID 22 (R): HA 4.845 4.845 4.672 0.173 RESID 22 (R): CA 52.844 52.844 52.842 0.002 RESID 22 (R): CB 31.617 31.617 30.096 1.522 RESID 22 (R): H 8.974 8.974 7.347 1.627 RESID 23 (P): HA 4.360 4.360 4.346 0.014 RESID 23 (P): CA 63.436 63.436 64.436 -1.000 RESID 23 (P): CB 31.565 31.565 31.933 -0.368 RESID 24 (G): N 112.665 112.665 108.543 4.122 RESID 24 (G): CA 45.805 45.805 44.303 1.502 RESID 24 (G): H 9.138 9.138 8.195 0.943 RESID 25 (G): N 107.978 107.978 106.847 1.131 RESID 25 (G): CA 44.572 44.572 44.905 -0.333 RESID 25 (G): H 8.134 8.134 7.209 0.925 RESID 26 (K): N 117.665 117.665 120.145 -2.480 RESID 26 (K): HA 4.264 4.264 4.489 -0.225 RESID 26 (K): CA 56.853 56.853 55.943 0.910 RESID 26 (K): CB 34.056 34.056 32.987 1.069 RESID 26 (K): H 8.665 8.665 8.423 0.242 RESID 27 (K): N 117.925 117.925 120.319 -2.394 RESID 27 (K): HA 4.311 4.311 4.609 -0.298 RESID 27 (K): CA 57.211 57.211 55.047 2.164 RESID 27 (K): CB 33.878 33.878 33.918 -0.040 RESID 27 (K): H 7.817 7.817 8.057 -0.240 RESID 28 (Q): N 122.978 122.978 122.134 0.844 RESID 28 (Q): HA 4.816 4.816 4.676 0.140 RESID 28 (Q): CA 54.473 54.473 55.136 -0.663 RESID 28 (Q): CB 34.054 34.054 30.457 3.597 RESID 28 (Q): H 8.458 8.458 8.528 -0.070 RESID 29 (Y): N 119.540 119.540 119.248 0.292 RESID 29 (Y): HA 3.732 3.732 4.563 -0.831 RESID 29 (Y): CA 61.010 61.010 58.779 2.231 RESID 29 (Y): CB 37.216 37.216 39.595 -2.379 RESID 29 (Y): H 7.824 7.824 8.318 -0.494 RESID 30 (K): N 117.978 117.978 120.784 -2.806 RESID 30 (K): HA 5.216 5.216 4.863 0.353 RESID 30 (K): CA 54.065 54.065 55.189 -1.124 RESID 30 (K): CB 38.588 38.588 36.042 2.546 RESID 30 (K): H 10.610 10.610 9.183 1.427 RESID 31 (L): N 128.602 128.602 125.880 2.722 RESID 31 (L): HA 4.181 4.181 4.093 0.088 RESID 31 (L): CA 59.234 59.234 57.881 1.353 RESID 31 (L): CB 41.002 41.002 41.340 -0.338 RESID 31 (L): H 9.991 9.991 8.815 1.176 RESID 32 (K): N 115.165 115.165 118.504 -3.339 RESID 32 (K): HA 4.145 4.145 3.941 0.204 RESID 32 (K): CA 59.097 59.097 59.278 -0.181 RESID 32 (K): CB 31.559 31.559 31.980 -0.421 RESID 32 (K): H 8.399 8.399 8.639 -0.240 RESID 33 (H): N 119.540 119.540 117.362 2.178 RESID 33 (H): HA 4.604 4.604 4.681 -0.077 RESID 33 (H): CA 62.891 62.891 59.316 3.575 RESID 33 (H): CB 32.784 32.784 30.696 2.088 RESID 33 (H): H 8.193 8.193 7.896 0.297 RESID 34 (I): N 119.540 119.540 120.726 -1.186 RESID 34 (I): HA 3.794 3.794 3.707 0.087 RESID 34 (I): CA 63.848 63.848 65.306 -1.458 RESID 34 (I): CB 36.979 36.979 37.524 -0.545 RESID 34 (I): H 7.898 7.898 7.589 0.309 RESID 35 (V): N 122.040 122.040 118.504 3.536 RESID 35 (V): HA 3.612 3.612 3.757 -0.145 RESID 35 (V): CA 66.746 66.746 66.123 0.623 RESID 35 (V): CB 32.142 32.142 31.077 1.065 RESID 35 (V): H 7.706 7.706 8.366 -0.660 RESID 36 (W): N 119.986 119.986 122.857 -2.871 RESID 36 (W): HA 4.233 4.233 4.210 0.023 RESID 36 (W): CA 62.110 62.110 62.076 0.034 RESID 36 (W): CB 28.412 28.412 29.203 -0.790 RESID 36 (W): H 8.452 8.452 7.621 0.831 RESID 37 (A): N 120.478 120.478 119.867 0.611 RESID 37 (A): HA 3.392 3.392 3.537 -0.145 RESID 37 (A): CA 55.137 55.137 55.266 -0.129 RESID 37 (A): CB 17.430 17.430 18.137 -0.708 RESID 37 (A): H 8.311 8.311 8.167 0.144 RESID 38 (S): N 111.415 111.415 114.004 -2.589 RESID 38 (S): HA 3.906 3.906 4.067 -0.161 RESID 38 (S): CA 62.801 62.801 61.872 0.929 RESID 38 (S): CB 62.829 62.829 62.865 -0.036 RESID 38 (S): H 8.259 8.259 7.726 0.533 RESID 39 (R): N 119.852 119.852 120.045 -0.193 RESID 39 (R): HA 4.146 4.146 4.054 0.092 RESID 39 (R): CA 58.410 58.410 59.037 -0.627 RESID 39 (R): CB 30.008 30.008 30.065 -0.057 RESID 39 (R): H 7.559 7.559 7.471 0.088 RESID 40 (E): N 121.102 121.102 118.691 2.411 RESID 40 (E): HA 3.787 3.787 3.939 -0.152 RESID 40 (E): CA 58.281 58.281 57.690 0.591 RESID 40 (E): CB 29.674 29.674 29.101 0.574 RESID 40 (E): H 8.222 8.222 7.055 1.167 RESID 41 (L): N 117.040 117.040 121.389 -4.349 RESID 41 (L): HA 3.960 3.960 4.063 -0.103 RESID 41 (L): CA 58.297 58.297 58.175 0.122 RESID 41 (L): CB 40.180 40.180 41.986 -1.806 RESID 41 (L): H 8.016 8.016 8.304 -0.288 RESID 42 (E): N 117.352 117.352 118.563 -1.211 RESID 42 (E): HA 4.127 4.127 4.124 0.003 RESID 42 (E): CA 59.571 59.571 59.140 0.431 RESID 42 (E): CB 29.665 29.665 29.324 0.341 RESID 42 (E): H 7.559 7.559 7.690 -0.131 RESID 43 (R): N 119.540 119.540 118.570 0.970 RESID 43 (R): HA 4.027 4.027 4.052 -0.025 RESID 43 (R): CA 58.601 58.601 58.150 0.451 RESID 43 (R): CB 29.665 29.665 30.118 -0.453 RESID 43 (R): H 7.647 7.647 7.729 -0.082 RESID 44 (F): N 117.665 117.665 118.733 -1.068 RESID 44 (F): HA 4.616 4.616 4.653 -0.037 RESID 44 (F): CA 57.425 57.425 56.653 0.772 RESID 44 (F): CB 39.154 39.154 38.511 0.643 RESID 44 (F): H 7.529 7.529 7.710 -0.181 RESID 45 (A): N 118.915 118.915 119.576 -0.661 RESID 45 (A): HA 4.015 4.015 3.961 0.054 RESID 45 (A): CA 53.414 53.414 53.211 0.204 RESID 45 (A): CB 16.281 16.281 17.064 -0.783 RESID 45 (A): H 7.928 7.928 7.687 0.241 RESID 46 (V): N 119.540 119.540 119.149 0.391 RESID 46 (V): HA 4.095 4.095 4.224 -0.129 RESID 46 (V): CA 60.789 60.789 60.145 0.644 RESID 46 (V): CB 33.420 33.420 33.377 0.043 RESID 46 (V): H 7.765 7.765 7.815 -0.050 RESID 47 (N): N 125.790 125.790 125.796 -0.006 RESID 47 (N): HA 4.646 4.646 4.795 -0.149 RESID 47 (N): CA 50.997 50.997 51.908 -0.911 RESID 47 (N): CB 39.086 39.086 39.340 -0.254 RESID 47 (N): H 8.399 8.399 8.765 -0.366 RESID 48 (P): HA 4.222 4.222 4.407 -0.185 RESID 48 (P): CA 64.314 64.314 64.149 0.165 RESID 48 (P): CB 31.740 31.740 31.945 -0.205 RESID 49 (G): N 108.290 108.290 107.154 1.136 RESID 49 (G): CA 46.530 46.530 45.011 1.519 RESID 49 (G): H 8.620 8.620 8.132 0.488 RESID 50 (L): N 121.728 121.728 118.961 2.767 RESID 50 (L): HA 4.137 4.137 4.446 -0.309 RESID 50 (L): CA 57.299 57.299 54.929 2.370 RESID 50 (L): CB 41.563 41.563 42.647 -1.084 RESID 50 (L): H 7.765 7.765 7.301 0.464 RESID 51 (L): N 112.040 112.040 119.714 -7.674 RESID 51 (L): HA 4.226 4.226 4.136 0.090 RESID 51 (L): CA 56.507 56.507 57.258 -0.751 RESID 51 (L): CB 42.490 42.490 41.847 0.643 RESID 51 (L): H 7.412 7.412 7.486 -0.074 RESID 52 (E): N 114.540 114.540 114.448 0.092 RESID 52 (E): HA 4.055 4.055 4.371 -0.316 RESID 52 (E): CA 58.384 58.384 56.789 1.595 RESID 52 (E): CB 31.058 31.058 29.189 1.869 RESID 52 (E): H 7.500 7.500 8.529 -1.029 RESID 53 (T): N 122.978 122.978 111.015 11.963 RESID 53 (T): HA 4.402 4.402 4.504 -0.102 RESID 53 (T): CA 58.306 58.306 59.601 -1.295 RESID 53 (T): CB 73.222 73.222 71.702 1.520 RESID 53 (T): H 7.235 7.235 7.445 -0.210 RESID 54 (S): N 119.228 119.228 121.281 -2.053 RESID 54 (S): HA 4.043 4.043 4.188 -0.145 RESID 54 (S): CA 62.657 62.657 61.769 0.888 RESID 54 (S): CB 62.562 62.562 62.967 -0.405 RESID 54 (S): H 9.313 9.313 8.953 0.360 RESID 55 (E): N 121.233 121.233 121.381 -0.148 RESID 55 (E): HA 4.069 4.069 4.344 -0.275 RESID 55 (E): CA 59.675 59.675 58.903 0.772 RESID 55 (E): CB 28.999 28.999 29.401 -0.403 RESID 55 (E): H 8.975 8.975 8.554 0.421 RESID 56 (G): N 110.790 110.790 108.713 2.077 RESID 56 (G): CA 47.866 47.866 47.250 0.616 RESID 56 (G): H 8.517 8.517 8.263 0.254 RESID 57 (C): N 118.602 118.602 120.134 -1.532 RESID 57 (C): HA 4.024 4.024 4.066 -0.042 RESID 57 (C): CA 64.602 64.602 64.045 0.557 RESID 57 (C): CB 47.795 47.795 27.348 20.447 RESID 57 (C): H 8.134 8.134 7.871 0.263 RESID 58 (R): N 119.540 119.540 120.359 -0.819 RESID 58 (R): HA 3.550 3.550 3.701 -0.151 RESID 58 (R): CA 59.707 59.707 59.818 -0.111 RESID 58 (R): CB 29.449 29.449 29.944 -0.495 RESID 58 (R): H 8.488 8.488 7.796 0.692 RESID 59 (Q): N 119.852 119.852 117.822 2.030 RESID 59 (Q): HA 4.052 4.052 4.069 -0.017 RESID 59 (Q): CA 59.400 59.400 58.793 0.607 RESID 59 (Q): CB 28.234 28.234 28.618 -0.384 RESID 59 (Q): H 8.016 8.016 7.714 0.302 RESID 60 (I): N 120.790 120.790 120.366 0.424 RESID 60 (I): HA 3.612 3.612 3.730 -0.118 RESID 60 (I): CA 65.651 65.651 64.939 0.712 RESID 60 (I): CB 37.850 37.850 38.072 -0.222 RESID 60 (I): H 8.163 8.163 7.651 0.512 RESID 61 (L): N 118.915 118.915 119.457 -0.542 RESID 61 (L): HA 3.895 3.895 4.201 -0.306 RESID 61 (L): CA 58.654 58.654 57.780 0.874 RESID 61 (L): CB 40.776 40.776 41.403 -0.627 RESID 61 (L): H 8.370 8.370 8.664 -0.294 RESID 62 (G): N 104.332 104.332 106.599 -2.267 RESID 62 (G): CA 47.184 47.184 46.795 0.389 RESID 62 (G): H 7.883 7.883 7.999 -0.116 RESID 63 (Q): N 119.852 119.852 118.583 1.269 RESID 63 (Q): HA 4.148 4.148 4.291 -0.143 RESID 63 (Q): CA 57.873 57.873 57.003 0.870 RESID 63 (Q): CB 29.115 29.115 29.310 -0.195 RESID 63 (Q): H 7.795 7.795 7.592 0.203 RESID 64 (L): N 117.040 117.040 119.153 -2.113 RESID 64 (L): HA 4.258 4.258 4.094 0.164 RESID 64 (L): CA 56.183 56.183 55.829 0.354 RESID 64 (L): CB 44.198 44.198 41.795 2.403 RESID 64 (L): H 8.252 8.252 7.289 0.963 RESID 65 (Q): N 118.915 118.915 118.292 0.623 RESID 65 (Q): HA 3.779 3.779 3.797 -0.018 RESID 65 (Q): CA 61.547 61.547 59.612 1.935 RESID 65 (Q): CB 25.864 25.864 27.859 -1.995 RESID 65 (Q): H 8.104 8.104 7.975 0.129 RESID 66 (P): HA 4.383 4.383 4.318 0.065 RESID 66 (P): CA 65.917 65.917 64.638 1.280 RESID 66 (P): CB 31.099 31.099 31.310 -0.211 RESID 67 (S): N 111.415 111.415 113.021 -1.606 RESID 67 (S): HA 4.493 4.493 4.609 -0.116 RESID 67 (S): CA 59.696 59.696 58.124 1.572 RESID 67 (S): CB 64.031 64.031 62.511 1.520 RESID 67 (S): H 7.824 7.824 7.789 0.035 RESID 68 (L): N 121.102 121.102 121.495 -0.393 RESID 68 (L): HA 3.816 3.816 4.004 -0.188 RESID 68 (L): CA 57.948 57.948 57.422 0.526 RESID 68 (L): CB 41.769 41.769 41.874 -0.105 RESID 68 (L): H 7.647 7.647 7.227 0.420 RESID 69 (Q): N 116.415 116.415 118.020 -1.605 RESID 69 (Q): HA 4.069 4.069 4.211 -0.142 RESID 69 (Q): CA 58.470 58.470 57.586 0.885 RESID 69 (Q): CB 28.428 28.428 29.074 -0.646 RESID 69 (Q): H 8.060 8.060 8.425 -0.365 RESID 70 (T): N 106.728 106.728 114.735 -8.007 RESID 70 (T): HA 4.481 4.481 4.461 0.020 RESID 70 (T): CA 61.291 61.291 62.026 -0.735 RESID 70 (T): CB 69.415 69.415 68.428 0.987 RESID 70 (T): H 7.515 7.515 8.134 -0.619 RESID 71 (G): N 109.540 109.540 109.885 -0.345 RESID 71 (G): CA 45.553 45.553 44.073 1.480 RESID 71 (G): H 7.692 7.692 7.315 0.377 RESID 72 (S): N 114.540 114.540 114.860 -0.320 RESID 72 (S): HA 4.625 4.625 4.799 -0.174 RESID 72 (S): CA 57.319 57.319 56.960 0.359 RESID 72 (S): CB 64.599 64.599 65.263 -0.663 RESID 72 (S): H 8.045 8.045 8.059 -0.014 RESID 73 (E): N 124.228 124.228 119.466 4.762 RESID 73 (E): HA 4.087 4.087 4.044 0.043 RESID 73 (E): CA 59.380 59.380 58.964 0.416 RESID 73 (E): CB 29.302 29.302 29.296 0.006 RESID 73 (E): H 9.092 9.092 8.961 0.131 RESID 74 (E): N 120.165 120.165 118.889 1.276 RESID 74 (E): HA 4.258 4.258 4.381 -0.123 RESID 74 (E): CA 60.306 60.306 58.780 1.526 RESID 74 (E): CB 29.462 29.462 29.830 -0.368 RESID 74 (E): H 8.665 8.665 7.780 0.885 RESID 75 (L): N 121.415 121.415 121.993 -0.578 RESID 75 (L): HA 4.183 4.183 4.186 -0.003 RESID 75 (L): CA 57.932 57.932 58.097 -0.165 RESID 75 (L): CB 41.178 41.178 42.045 -0.867 RESID 75 (L): H 7.765 7.765 7.576 0.189 RESID 76 (R): N 119.228 119.228 119.226 0.002 RESID 76 (R): HA 3.933 3.933 3.981 -0.048 RESID 76 (R): CA 59.682 59.682 60.111 -0.429 RESID 76 (R): CB 29.197 29.197 30.370 -1.173 RESID 76 (R): H 7.868 7.868 8.183 -0.315 RESID 77 (S): N 114.228 114.228 116.163 -1.935 RESID 77 (S): HA 4.263 4.263 4.217 0.046 RESID 77 (S): CA 62.668 62.668 61.773 0.895 RESID 77 (S): CB 62.849 62.849 62.940 -0.091 RESID 77 (S): H 8.576 8.576 7.904 0.672 RESID 78 (L): N 125.790 125.790 124.006 1.784 RESID 78 (L): HA 4.421 4.421 4.280 0.141 RESID 78 (L): CA 58.962 58.962 57.978 0.984 RESID 78 (L): CB 41.918 41.918 41.121 0.797 RESID 78 (L): H 8.458 8.458 7.962 0.496 RESID 79 (Y): N 119.852 119.852 119.166 0.686 RESID 79 (Y): HA 3.661 3.661 4.071 -0.410 RESID 79 (Y): CA 62.802 62.802 61.718 1.084 RESID 79 (Y): CB 39.194 39.194 38.344 0.850 RESID 79 (Y): H 8.694 8.694 8.582 0.112 RESID 80 (N): N 117.040 117.040 117.951 -0.911 RESID 80 (N): HA 4.284 4.284 4.516 -0.232 RESID 80 (N): CA 55.787 55.787 56.089 -0.302 RESID 80 (N): CB 37.839 37.839 38.328 -0.489 RESID 80 (N): H 8.871 8.871 7.938 0.933 RESID 81 (T): N 115.790 115.790 118.552 -2.762 RESID 81 (T): HA 3.945 3.945 4.043 -0.098 RESID 81 (T): CA 67.855 67.855 67.817 0.038 RESID 81 (T): CB 69.140 69.140 69.115 0.025 RESID 81 (T): H 8.119 8.119 8.383 -0.264 RESID 82 (I): N 121.102 121.102 120.916 0.186 RESID 82 (I): HA 3.668 3.668 3.741 -0.073 RESID 82 (I): CA 64.520 64.520 65.373 -0.853 RESID 82 (I): CB 36.486 36.486 37.374 -0.888 RESID 82 (I): H 8.090 8.090 8.651 -0.561 RESID 83 (A): N 125.165 125.165 122.863 2.302 RESID 83 (A): HA 3.891 3.891 3.881 0.010 RESID 83 (A): CA 55.855 55.855 55.210 0.645 RESID 83 (A): CB 17.841 17.841 17.858 -0.017 RESID 83 (A): H 8.782 8.782 7.347 1.435 RESID 84 (V): N 117.665 117.665 118.804 -1.139 RESID 84 (V): HA 3.328 3.328 3.575 -0.247 RESID 84 (V): CA 67.465 67.465 66.401 1.063 RESID 84 (V): CB 30.695 30.695 31.438 -0.743 RESID 84 (V): H 7.795 7.795 7.799 -0.004 RESID 85 (L): N 122.040 122.040 120.523 1.517 RESID 85 (L): HA 3.815 3.815 3.985 -0.170 RESID 85 (L): CA 58.310 58.310 58.185 0.125 RESID 85 (L): CB 42.148 42.148 41.973 0.175 RESID 85 (L): H 8.163 8.163 8.026 0.137 RESID 86 (Y): N 118.915 118.915 120.344 -1.429 RESID 86 (Y): HA 3.912 3.912 4.014 -0.102 RESID 86 (Y): CA 62.818 62.818 61.757 1.061 RESID 86 (Y): CB 38.287 38.287 38.268 0.019 RESID 86 (Y): H 9.062 9.062 8.452 0.610 RESID 87 (C): N 116.102 116.102 115.588 0.514 RESID 87 (C): HA 3.794 3.794 4.004 -0.210 RESID 87 (C): CA 65.966 65.966 63.174 2.792 RESID 87 (C): CB 46.557 46.557 25.971 20.586 RESID 87 (C): H 7.515 7.515 8.231 -0.716 RESID 88 (V): N 119.978 119.978 119.305 0.673 RESID 88 (V): HA 3.878 3.878 3.746 0.132 RESID 88 (V): CA 66.421 66.421 65.839 0.582 RESID 88 (V): CB 31.587 31.587 31.771 -0.184 RESID 88 (V): H 8.429 8.429 7.510 0.919 RESID 89 (H): N 118.915 118.915 115.432 3.483 RESID 89 (H): HA 4.875 4.875 4.464 0.411 RESID 89 (H): CA 57.120 57.120 57.111 0.008 RESID 89 (H): CB 29.083 29.083 29.245 -0.162 RESID 89 (H): H 8.797 8.797 7.219 1.578 RESID 90 (Q): N 116.728 116.728 117.105 -0.377 RESID 90 (Q): HA 4.385 4.385 4.167 0.218 RESID 90 (Q): CA 55.289 55.289 57.188 -1.899 RESID 90 (Q): CB 30.952 30.952 30.151 0.801 RESID 90 (Q): H 7.986 7.986 7.917 0.069 RESID 91 (R): N 115.165 115.165 114.361 0.804 RESID 91 (R): HA 4.013 4.013 4.379 -0.366 RESID 91 (R): CA 57.183 57.183 56.251 0.932 RESID 91 (R): CB 26.049 26.049 30.489 -4.440 RESID 91 (R): H 7.883 7.883 7.680 0.203 RESID 92 (I): N 120.087 120.087 123.739 -3.652 RESID 92 (I): HA 3.985 3.985 4.004 -0.019 RESID 92 (I): CA 60.656 60.656 62.972 -2.316 RESID 92 (I): CB 38.930 38.930 38.279 0.652 RESID 92 (I): H 8.335 8.335 8.095 0.240 RESID 93 (D): N 129.228 129.228 127.854 1.374 RESID 93 (D): HA 4.485 4.485 4.790 -0.305 RESID 93 (D): CA 55.043 55.043 53.039 2.004 RESID 93 (D): CB 40.396 40.396 40.403 -0.007 RESID 93 (D): H 8.620 8.620 8.430 0.190 RESID 94 (V): N 115.790 115.790 117.336 -1.546 RESID 94 (V): HA 4.633 4.633 3.907 0.726 RESID 94 (V): CA 59.120 59.120 61.783 -2.663 RESID 94 (V): CB 35.512 35.512 32.595 2.917 RESID 94 (V): H 7.751 7.751 7.427 0.324 RESID 95 (K): N 118.915 118.915 119.676 -0.761 RESID 95 (K): HA 4.393 4.393 4.446 -0.053 RESID 95 (K): CA 56.671 56.671 57.199 -0.527 RESID 95 (K): CB 34.008 34.008 33.494 0.514 RESID 95 (K): H 9.239 9.239 8.465 0.774 RESID 96 (D): N 112.040 112.040 112.426 -0.386 RESID 96 (D): HA 5.562 5.562 5.367 0.195 RESID 96 (D): CA 52.829 52.829 52.419 0.409 RESID 96 (D): CB 44.604 44.604 43.990 0.614 RESID 96 (D): H 7.412 7.412 7.530 -0.118 RESID 97 (T): N 109.540 109.540 114.397 -4.857 RESID 97 (T): HA 3.661 3.661 4.009 -0.348 RESID 97 (T): CA 65.947 65.947 66.850 -0.903 RESID 97 (T): CB 70.285 70.285 69.023 1.262 RESID 97 (T): H 7.250 7.250 8.229 -0.979 RESID 98 (K): N 121.102 121.102 122.045 -0.943 RESID 98 (K): HA 3.945 3.945 4.037 -0.092 RESID 98 (K): CA 59.628 59.628 59.316 0.312 RESID 98 (K): CB 31.927 31.927 32.003 -0.076 RESID 98 (K): H 7.868 7.868 8.315 -0.447 RESID 99 (E): N 119.228 119.228 119.319 -0.091 RESID 99 (E): HA 4.077 4.077 4.065 0.012 RESID 99 (E): CA 59.795 59.795 59.431 0.363 RESID 99 (E): CB 30.246 30.246 29.723 0.523 RESID 99 (E): H 8.384 8.384 8.605 -0.221 RESID 100 (A): N 118.915 118.915 123.241 -4.326 RESID 100 (A): HA 4.386 4.386 4.099 0.287 RESID 100 (A): CA 55.396 55.396 55.159 0.237 RESID 100 (A): CB 19.759 19.759 18.520 1.239 RESID 100 (A): H 7.382 7.382 7.682 -0.300 RESID 101 (L): N 117.978 117.978 115.076 2.902 RESID 101 (L): HA 4.020 4.020 4.207 -0.187 RESID 101 (L): CA 57.975 57.975 56.946 1.029 RESID 101 (L): CB 41.493 41.493 40.833 0.660 RESID 101 (L): H 8.119 8.119 7.732 0.387 RESID 102 (D): N 120.478 120.478 118.953 1.525 RESID 102 (D): HA 4.367 4.367 4.628 -0.261 RESID 102 (D): CA 57.352 57.352 56.911 0.441 RESID 102 (D): CB 39.722 39.722 41.797 -2.075 RESID 102 (D): H 8.679 8.679 7.675 1.004 RESID 103 (K): N 120.165 120.165 120.150 0.015 RESID 103 (K): HA 4.164 4.164 4.188 -0.024 RESID 103 (K): CA 58.364 58.364 58.383 -0.020 RESID 103 (K): CB 31.532 31.532 32.423 -0.891 RESID 103 (K): H 8.207 8.207 8.282 -0.075 RESID 104 (I): N 119.852 119.852 119.272 0.580 RESID 104 (I): HA 3.810 3.810 3.751 0.059 RESID 104 (I): CA 64.608 64.608 64.429 0.179 RESID 104 (I): CB 37.434 37.434 38.108 -0.674 RESID 104 (I): H 8.163 8.163 7.855 0.308 RESID 105 (E): N 121.415 121.415 119.043 2.372 RESID 105 (E): HA 4.035 4.035 4.031 0.004 RESID 105 (E): CA 59.634 59.634 59.153 0.481 RESID 105 (E): CB 32.756 32.756 29.664 3.092 RESID 105 (E): H 8.001 8.001 7.543 0.458 RESID 106 (E): N 119.228 119.228 119.804 -0.576 RESID 106 (E): HA 4.090 4.090 4.110 -0.020 RESID 106 (E): CA 59.267 59.267 59.295 -0.029 RESID 106 (E): CB 29.597 29.597 29.658 -0.061 RESID 106 (E): H 8.031 8.031 7.606 0.425 RESID 107 (E): N 118.915 118.915 118.395 0.520 RESID 107 (E): HA 4.073 4.073 4.149 -0.076 RESID 107 (E): CA 59.341 59.341 58.875 0.466 RESID 107 (E): CB 29.870 29.870 29.783 0.087 RESID 107 (E): H 8.016 8.016 7.745 0.271 RESID 108 (Q): N 118.290 118.290 117.557 0.733 RESID 108 (Q): HA 4.147 4.147 4.248 -0.101 RESID 108 (Q): CA 58.407 58.407 57.582 0.825 RESID 108 (Q): CB 28.845 28.845 28.794 0.051 RESID 108 (Q): H 8.252 8.252 7.705 0.547 RESID 109 (N): N 118.290 118.290 120.413 -2.123 RESID 109 (N): HA 4.617 4.617 4.427 0.190 RESID 109 (N): CA 54.882 54.882 56.719 -1.837 RESID 109 (N): CB 38.525 38.525 38.524 0.001 RESID 109 (N): H 8.252 8.252 8.260 -0.008 RESID 110 (K): N 120.478 120.478 118.266 2.212 RESID 110 (K): HA 4.230 4.230 4.073 0.157 RESID 110 (K): CA 58.311 58.311 58.655 -0.344 RESID 110 (K): CB 32.691 32.691 32.500 0.191 RESID 110 (K): H 8.031 8.031 7.518 0.513 RESID 111 (S): N 114.540 114.540 112.064 2.476 RESID 111 (S): HA 4.368 4.368 4.552 -0.184 RESID 111 (S): CA 59.764 59.764 58.343 1.421 RESID 111 (S): CB 63.442 63.442 62.574 0.868 RESID 111 (S): H 8.031 8.031 7.685 0.346 RESID 112 (K): N 122.040 122.040 122.734 -0.694 RESID 112 (K): HA 4.245 4.245 4.346 -0.101 RESID 112 (K): CA 57.329 57.329 57.953 -0.624 RESID 112 (K): CB 32.775 32.775 33.498 -0.723 RESID 112 (K): H 7.957 7.957 7.920 0.037 RESID 113 (K): N 120.790 120.790 120.076 0.714 RESID 113 (K): HA 4.150 4.150 4.136 0.014 RESID 113 (K): CA 59.134 59.134 58.669 0.465 RESID 113 (K): CB 32.766 32.766 32.726 0.040 RESID 113 (K): H 8.016 8.016 7.752 0.264 RESID 114 (K): N 121.728 121.728 117.577 4.151 RESID 114 (K): HA 4.263 4.263 4.373 -0.110 RESID 114 (K): CA 57.185 57.185 56.256 0.929 RESID 114 (K): CB 32.857 32.857 32.057 0.800 RESID 114 (K): H 8.119 8.119 8.056 0.063 RESID 115 (A): N 124.228 124.228 121.878 2.350 RESID 115 (A): HA 4.268 4.268 4.608 -0.340 RESID 115 (A): CA 53.035 53.035 52.001 1.034 RESID 115 (A): CB 19.038 19.038 19.552 -0.514 RESID 115 (A): H 8.178 8.178 7.463 0.716 RESID 116 (Q): N 119.228 119.228 117.647 1.581 RESID 116 (Q): HA 4.248 4.248 4.492 -0.244 RESID 116 (Q): CA 56.549 56.549 55.706 0.843 RESID 116 (Q): H 8.237 8.237 8.108 0.129 RESID 117 (Q): N 120.478 120.478 120.010 0.468 RESID 117 (Q): HA 4.269 4.269 3.970 0.299 RESID 117 (Q): CA 56.324 56.324 58.293 -1.969 RESID 117 (Q): CB 29.606 29.606 28.229 1.377 RESID 117 (Q): H 8.266 8.266 8.850 -0.584 RESID 118 (A): N 124.852 124.852 123.008 1.844 RESID 118 (A): HA 4.276 4.276 4.144 0.132 RESID 118 (A): CA 52.837 52.837 54.819 -1.982 RESID 118 (A): CB 19.062 19.062 17.910 1.152 RESID 118 (A): H 8.266 8.266 8.376 -0.110 RESID 119 (A): N 122.978 122.978 122.237 0.741 RESID 119 (A): HA 4.294 4.294 4.087 0.207 RESID 119 (A): CA 52.637 52.637 54.528 -1.891 RESID 119 (A): CB 19.201 19.201 18.204 0.997 RESID 119 (A): H 8.163 8.163 8.252 -0.089 RESID 120 (A): N 122.665 122.665 119.060 3.605 RESID 120 (A): HA 4.277 4.277 3.969 0.308 RESID 120 (A): CA 52.736 52.736 54.874 -2.138 RESID 120 (A): CB 19.167 19.167 18.835 0.332 RESID 120 (A): H 8.163 8.163 7.889 0.274 RESID 121 (D): N 119.228 119.228 115.983 3.245 RESID 121 (D): HA 4.682 4.682 4.566 0.116 RESID 121 (D): CA 54.264 54.264 55.343 -1.079 RESID 121 (D): CB 41.128 41.128 41.396 -0.268 RESID 121 (D): H 8.252 8.252 7.766 0.486 RESID 122 (T): N 113.602 113.602 113.401 0.201 RESID 122 (T): HA 4.358 4.358 4.093 0.265 RESID 122 (T): CA 61.971 61.971 62.580 -0.608 RESID 122 (T): CB 69.586 69.586 68.865 0.721 RESID 122 (T): H 8.075 8.075 7.732 0.343 RESID 123 (G): N 110.478 110.478 109.406 1.072 RESID 123 (G): CA 45.603 45.603 45.422 0.181 RESID 123 (G): H 8.414 8.414 8.524 -0.110 RESID 124 (N): N 118.602 118.602 118.820 -0.218 RESID 124 (N): HA 4.608 4.608 4.927 -0.319 RESID 124 (N): CA 54.733 54.733 52.157 2.576 RESID 124 (N): CB 38.538 38.538 39.574 -1.036 RESID 124 (N): H 8.266 8.266 8.399 -0.133 RESID 125 (N): N 119.228 119.228 118.932 0.296 RESID 125 (N): HA 4.724 4.724 4.555 0.169 RESID 125 (N): CA 53.453 53.453 53.755 -0.303 RESID 125 (N): CB 38.813 38.813 38.770 0.043 RESID 125 (N): H 8.443 8.443 8.427 0.016 RESID 126 (S): N 115.790 115.790 115.883 -0.093 RESID 126 (S): HA 4.388 4.388 4.448 -0.060 RESID 126 (S): CA 58.851 58.851 57.704 1.147 RESID 126 (S): CB 63.926 63.926 64.704 -0.777 RESID 126 (S): H 8.266 8.266 8.284 -0.018 RESID 127 (Q): N 121.728 121.728 125.847 -4.119 RESID 127 (Q): HA 4.323 4.323 4.455 -0.132 RESID 127 (Q): CA 56.223 56.223 55.524 0.699 RESID 127 (Q): CB 29.168 29.168 28.526 0.642 RESID 127 (Q): H 8.355 8.355 8.529 -0.174 RESID 128 (V): N 119.852 119.852 120.798 -0.946 RESID 128 (V): HA 4.109 4.109 4.560 -0.451 RESID 128 (V): CA 62.665 62.665 61.787 0.878 RESID 128 (V): CB 32.769 32.769 33.064 -0.295 RESID 128 (V): H 7.986 7.986 8.066 -0.080 RESID 129 (S): N 117.978 117.978 119.526 -1.548 RESID 129 (S): HA 4.136 4.136 4.750 -0.614 RESID 129 (S): CA 58.404 58.404 57.605 0.799 RESID 129 (S): CB 63.755 63.755 64.398 -0.643 RESID 129 (S): H 8.252 8.252 8.347 -0.095 RESID 130 (Q): N 121.728 121.728 121.712 0.016 RESID 130 (Q): HA 4.355 4.355 4.731 -0.376 RESID 130 (Q): CA 56.150 56.150 55.670 0.480 RESID 130 (Q): CB 29.373 29.373 29.956 -0.583 RESID 130 (Q): H 8.355 8.355 8.564 -0.209 RESID 131 (N): N 118.290 118.290 117.240 1.050 RESID 131 (N): HA 4.632 4.632 4.903 -0.271 RESID 131 (N): CA 53.568 53.568 52.956 0.612 RESID 131 (N): H 8.252 8.252 8.832 -0.580 N HA C CA CB H RESID 4 (R): -0.383 -0.351 ----- -0.249 0.510 -0.018 RESID 5 (A): -1.516 -0.163 ----- 0.790 -0.526 0.056 RESID 6 (S): -1.713 -0.288 ----- 0.351 -0.303 -0.173 RESID 7 (V): -3.274 -0.304 ----- 1.842 -0.188 -0.391 RESID 8 (L): -2.105 0.184 ----- -0.722 0.470 -0.147 RESID 9 (S): -1.111 0.099 ----- -0.552 -0.042 0.175 RESID 10 (G): 0.588 ----- ----- 0.775 ----- 0.240 RESID 11 (G): 1.224 ----- ----- 0.210 ----- 0.956 RESID 12 (E): -1.936 -0.072 ----- 0.404 1.734 0.219 RESID 13 (L): -0.545 0.093 ----- -0.390 -0.993 -0.087 RESID 14 (D): -1.617 0.038 ----- -0.754 0.279 -0.284 RESID 15 (K): -3.850 -0.119 ----- -0.916 -0.269 -0.257 RESID 16 (W): -0.126 -0.256 ----- -0.486 1.599 0.032 RESID 17 (E): 12.036 0.191 ----- -1.046 0.015 -0.330 RESID 18 (K): -3.432 0.122 ----- -0.038 1.089 -0.146 RESID 19 (I): 4.614 -0.879 ----- 3.354 -2.417 0.424 RESID 20 (R): 0.024 -0.051 ----- -0.087 0.531 -0.750 RESID 21 (L): -3.376 -0.135 ----- 1.247 -0.342 -0.872 RESID 22 (R): 6.029 0.173 ----- 0.002 1.522 1.627 RESID 23 (P): ----- 0.014 ----- -1.000 -0.368 ----- RESID 24 (G): 4.122 ----- ----- 1.502 ----- 0.943 RESID 25 (G): 1.131 ----- ----- -0.333 ----- 0.925 RESID 26 (K): -2.480 -0.225 ----- 0.910 1.069 0.242 RESID 27 (K): -2.394 -0.298 ----- 2.164 -0.040 -0.240 RESID 28 (Q): 0.844 0.140 ----- -0.663 3.597 -0.070 RESID 29 (Y): 0.292 -0.831 ----- 2.231 -2.379 -0.494 RESID 30 (K): -2.806 0.353 ----- -1.124 2.546 1.427 RESID 31 (L): 2.722 0.088 ----- 1.353 -0.338 1.176 RESID 32 (K): -3.339 0.204 ----- -0.181 -0.421 -0.240 RESID 33 (H): 2.178 -0.077 ----- 3.575 2.088 0.297 RESID 34 (I): -1.186 0.087 ----- -1.458 -0.545 0.309 RESID 35 (V): 3.536 -0.145 ----- 0.623 1.065 -0.660 RESID 36 (W): -2.871 0.023 ----- 0.034 -0.790 0.831 RESID 37 (A): 0.611 -0.145 ----- -0.129 -0.708 0.144 RESID 38 (S): -2.589 -0.161 ----- 0.929 -0.036 0.533 RESID 39 (R): -0.193 0.092 ----- -0.627 -0.057 0.088 RESID 40 (E): 2.411 -0.152 ----- 0.591 0.574 1.167 RESID 41 (L): -4.349 -0.103 ----- 0.122 -1.806 -0.288 RESID 42 (E): -1.211 0.003 ----- 0.431 0.341 -0.131 RESID 43 (R): 0.970 -0.025 ----- 0.451 -0.453 -0.082 RESID 44 (F): -1.068 -0.037 ----- 0.772 0.643 -0.181 RESID 45 (A): -0.661 0.054 ----- 0.204 -0.783 0.241 RESID 46 (V): 0.391 -0.129 ----- 0.644 0.043 -0.050 RESID 47 (N): -0.006 -0.149 ----- -0.911 -0.254 -0.366 RESID 48 (P): ----- -0.185 ----- 0.165 -0.205 ----- RESID 49 (G): 1.136 ----- ----- 1.519 ----- 0.488 RESID 50 (L): 2.767 -0.309 ----- 2.370 -1.084 0.464 RESID 51 (L): -7.674 0.090 ----- -0.751 0.643 -0.074 RESID 52 (E): 0.092 -0.316 ----- 1.595 1.869 -1.029 RESID 53 (T): 11.963 -0.102 ----- -1.295 1.520 -0.210 RESID 54 (S): -2.053 -0.145 ----- 0.888 -0.405 0.360 RESID 55 (E): -0.148 -0.275 ----- 0.772 -0.403 0.421 RESID 56 (G): 2.077 ----- ----- 0.616 ----- 0.254 RESID 57 (C): -1.532 -0.042 ----- 0.557 20.447 0.263 RESID 58 (R): -0.819 -0.151 ----- -0.111 -0.495 0.692 RESID 59 (Q): 2.030 -0.017 ----- 0.607 -0.384 0.302 RESID 60 (I): 0.424 -0.118 ----- 0.712 -0.222 0.512 RESID 61 (L): -0.542 -0.306 ----- 0.874 -0.627 -0.294 RESID 62 (G): -2.267 ----- ----- 0.389 ----- -0.116 RESID 63 (Q): 1.269 -0.143 ----- 0.870 -0.195 0.203 RESID 64 (L): -2.113 0.164 ----- 0.354 2.403 0.963 RESID 65 (Q): 0.623 -0.018 ----- 1.935 -1.995 0.129 RESID 66 (P): ----- 0.065 ----- 1.280 -0.211 ----- RESID 67 (S): -1.606 -0.116 ----- 1.572 1.520 0.035 RESID 68 (L): -0.393 -0.188 ----- 0.526 -0.105 0.420 RESID 69 (Q): -1.605 -0.142 ----- 0.885 -0.646 -0.365 RESID 70 (T): -8.007 0.020 ----- -0.735 0.987 -0.619 RESID 71 (G): -0.345 ----- ----- 1.480 ----- 0.377 RESID 72 (S): -0.320 -0.174 ----- 0.359 -0.663 -0.014 RESID 73 (E): 4.762 0.043 ----- 0.416 0.006 0.131 RESID 74 (E): 1.276 -0.123 ----- 1.526 -0.368 0.885 RESID 75 (L): -0.578 -0.003 ----- -0.165 -0.867 0.189 RESID 76 (R): 0.002 -0.048 ----- -0.429 -1.173 -0.315 RESID 77 (S): -1.935 0.046 ----- 0.895 -0.091 0.672 RESID 78 (L): 1.784 0.141 ----- 0.984 0.797 0.496 RESID 79 (Y): 0.686 -0.410 ----- 1.084 0.850 0.112 RESID 80 (N): -0.911 -0.232 ----- -0.302 -0.489 0.933 RESID 81 (T): -2.762 -0.098 ----- 0.038 0.025 -0.264 RESID 82 (I): 0.186 -0.073 ----- -0.853 -0.888 -0.561 RESID 83 (A): 2.302 0.010 ----- 0.645 -0.017 1.435 RESID 84 (V): -1.139 -0.247 ----- 1.063 -0.743 -0.004 RESID 85 (L): 1.517 -0.170 ----- 0.125 0.175 0.137 RESID 86 (Y): -1.429 -0.102 ----- 1.061 0.019 0.610 RESID 87 (C): 0.514 -0.210 ----- 2.792 20.586 -0.716 RESID 88 (V): 0.673 0.132 ----- 0.582 -0.184 0.919 RESID 89 (H): 3.483 0.411 ----- 0.008 -0.162 1.578 RESID 90 (Q): -0.377 0.218 ----- -1.899 0.801 0.069 RESID 91 (R): 0.804 -0.366 ----- 0.932 -4.440 0.203 RESID 92 (I): -3.652 -0.019 ----- -2.316 0.652 0.240 RESID 93 (D): 1.374 -0.305 ----- 2.004 -0.007 0.190 RESID 94 (V): -1.546 0.726 ----- -2.663 2.917 0.324 RESID 95 (K): -0.761 -0.053 ----- -0.527 0.514 0.774 RESID 96 (D): -0.386 0.195 ----- 0.409 0.614 -0.118 RESID 97 (T): -4.857 -0.348 ----- -0.903 1.262 -0.979 RESID 98 (K): -0.943 -0.092 ----- 0.312 -0.076 -0.447 RESID 99 (E): -0.091 0.012 ----- 0.363 0.523 -0.221 RESID 100 (A): -4.326 0.287 ----- 0.237 1.239 -0.300 RESID 101 (L): 2.902 -0.187 ----- 1.029 0.660 0.387 RESID 102 (D): 1.525 -0.261 ----- 0.441 -2.075 1.004 RESID 103 (K): 0.015 -0.024 ----- -0.020 -0.891 -0.075 RESID 104 (I): 0.580 0.059 ----- 0.179 -0.674 0.308 RESID 105 (E): 2.372 0.004 ----- 0.481 3.092 0.458 RESID 106 (E): -0.576 -0.020 ----- -0.029 -0.061 0.425 RESID 107 (E): 0.520 -0.076 ----- 0.466 0.087 0.271 RESID 108 (Q): 0.733 -0.101 ----- 0.825 0.051 0.547 RESID 109 (N): -2.123 0.190 ----- -1.837 0.001 -0.008 RESID 110 (K): 2.212 0.157 ----- -0.344 0.191 0.513 RESID 111 (S): 2.476 -0.184 ----- 1.421 0.868 0.346 RESID 112 (K): -0.694 -0.101 ----- -0.624 -0.723 0.037 RESID 113 (K): 0.714 0.014 ----- 0.465 0.040 0.264 RESID 114 (K): 4.151 -0.110 ----- 0.929 0.800 0.063 RESID 115 (A): 2.350 -0.340 ----- 1.034 -0.514 0.716 RESID 116 (Q): 1.581 -0.244 ----- 0.843 ----- 0.129 RESID 117 (Q): 0.468 0.299 ----- -1.969 1.377 -0.584 RESID 118 (A): 1.844 0.132 ----- -1.982 1.152 -0.110 RESID 119 (A): 0.741 0.207 ----- -1.891 0.997 -0.089 RESID 120 (A): 3.605 0.308 ----- -2.138 0.332 0.274 RESID 121 (D): 3.245 0.116 ----- -1.079 -0.268 0.486 RESID 122 (T): 0.201 0.265 ----- -0.608 0.721 0.343 RESID 123 (G): 1.072 ----- ----- 0.181 ----- -0.110 RESID 124 (N): -0.218 -0.319 ----- 2.576 -1.036 -0.133 RESID 125 (N): 0.296 0.169 ----- -0.303 0.043 0.016 RESID 126 (S): -0.093 -0.060 ----- 1.147 -0.777 -0.018 RESID 127 (Q): -4.119 -0.132 ----- 0.699 0.642 -0.174 RESID 128 (V): -0.946 -0.451 ----- 0.878 -0.295 -0.080 RESID 129 (S): -1.548 -0.614 ----- 0.799 -0.643 -0.095 RESID 130 (Q): 0.016 -0.376 ----- 0.480 -0.583 -0.209 RESID 131 (N): 1.050 -0.271 ----- 0.612 ----- -0.580 DATA CS_STAT_INFO N RMS: 2.730 ppm Count: 126 Average Difference: -0.023 +/- 2.741 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 138 Average Difference: 0.055 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.140 ppm Count: 129 Average Difference: -0.313 +/- 1.100 ppm DATA CS_STAT_INFO CB RMS: 2.908 ppm Count: 118 Average Difference: -0.405 +/- 2.892 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 126 Average Difference: -0.153 +/- 0.506 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.842 123.842 124.088 -0.246 RESID 3 (A): HA 4.328 4.328 4.219 0.109 RESID 3 (A): CA 52.537 52.537 52.293 0.244 RESID 3 (A): CB 17.251 17.251 18.427 -1.176 RESID 3 (A): H 8.183 8.183 7.976 0.207 RESID 4 (R): N 120.165 120.165 121.901 -1.736 RESID 4 (R): HA 4.256 4.256 4.552 -0.296 RESID 4 (R): CA 55.965 55.965 55.387 0.578 RESID 4 (R): CB 30.961 30.961 31.712 -0.751 RESID 4 (R): H 8.429 8.429 8.296 0.133 RESID 5 (A): N 125.165 125.165 125.325 -0.160 RESID 5 (A): HA 4.282 4.282 4.688 -0.406 RESID 5 (A): CA 52.371 52.371 51.297 1.074 RESID 5 (A): CB 19.672 19.672 19.299 0.373 RESID 5 (A): H 8.370 8.370 8.309 0.061 RESID 6 (S): N 114.540 114.540 119.058 -4.518 RESID 6 (S): HA 4.479 4.479 4.418 0.061 RESID 6 (S): CA 57.804 57.804 58.280 -0.476 RESID 6 (S): CB 64.034 64.034 63.988 0.046 RESID 6 (S): H 8.134 8.134 8.358 -0.224 RESID 7 (V): N 121.415 121.415 119.288 2.127 RESID 7 (V): HA 3.617 3.617 4.144 -0.527 RESID 7 (V): CA 65.711 65.711 63.183 2.528 RESID 7 (V): CB 31.936 31.936 31.918 0.018 RESID 7 (V): H 8.119 8.119 8.114 0.005 RESID 8 (L): N 115.478 115.478 120.808 -5.330 RESID 8 (L): HA 4.914 4.914 4.760 0.154 RESID 8 (L): CA 52.475 52.475 53.565 -1.090 RESID 8 (L): CB 44.314 44.314 42.408 1.905 RESID 8 (L): H 7.382 7.382 7.641 -0.259 RESID 9 (S): N 118.290 118.290 119.960 -1.670 RESID 9 (S): HA 4.606 4.606 4.455 0.151 RESID 9 (S): CA 57.197 57.197 57.850 -0.653 RESID 9 (S): CB 65.426 65.426 65.366 0.060 RESID 9 (S): H 9.166 9.166 8.978 0.188 RESID 10 (G): N 109.228 109.228 108.573 0.655 RESID 10 (G): CA 47.674 47.674 46.883 0.791 RESID 10 (G): H 8.959 8.959 8.704 0.255 RESID 11 (G): N 111.102 111.102 109.865 1.237 RESID 11 (G): CA 46.661 46.661 46.468 0.193 RESID 11 (G): H 8.782 8.782 7.825 0.957 RESID 12 (E): N 120.165 120.165 122.063 -1.898 RESID 12 (E): HA 3.950 3.950 4.079 -0.129 RESID 12 (E): CA 59.096 59.096 58.502 0.594 RESID 12 (E): CB 31.290 31.290 29.517 1.773 RESID 12 (E): H 7.751 7.751 7.581 0.170 RESID 13 (L): N 121.415 121.415 121.914 -0.499 RESID 13 (L): HA 4.108 4.108 4.032 0.076 RESID 13 (L): CA 58.062 58.062 58.405 -0.343 RESID 13 (L): CB 40.936 40.936 41.828 -0.892 RESID 13 (L): H 8.340 8.340 8.337 0.003 RESID 14 (D): N 116.415 116.415 118.966 -2.551 RESID 14 (D): HA 4.393 4.393 4.289 0.104 RESID 14 (D): CA 57.136 57.136 57.708 -0.572 RESID 14 (D): CB 41.086 41.086 40.714 0.372 RESID 14 (D): H 7.574 7.574 7.842 -0.268 RESID 15 (K): N 115.478 115.478 120.267 -4.789 RESID 15 (K): HA 4.046 4.046 4.133 -0.087 RESID 15 (K): CA 58.402 58.402 59.255 -0.853 RESID 15 (K): CB 32.359 32.359 32.453 -0.094 RESID 15 (K): H 7.117 7.117 7.495 -0.378 RESID 16 (W): N 121.693 121.693 121.097 0.596 RESID 16 (W): HA 4.025 4.025 4.153 -0.128 RESID 16 (W): CA 60.286 60.286 60.875 -0.589 RESID 16 (W): CB 31.113 31.113 29.542 1.571 RESID 16 (W): H 8.646 8.646 8.376 0.270 RESID 17 (E): N 127.710 127.710 116.319 11.391 RESID 17 (E): HA 4.691 4.691 4.367 0.324 RESID 17 (E): CA 56.769 56.769 58.799 -2.030 RESID 17 (E): CB 29.745 29.745 29.457 0.288 RESID 17 (E): H 7.571 7.571 8.136 -0.565 RESID 18 (K): N 115.790 115.790 118.876 -3.086 RESID 18 (K): HA 4.497 4.497 4.165 0.332 RESID 18 (K): CA 55.569 55.569 57.303 -1.734 RESID 18 (K): CB 33.939 33.939 33.086 0.853 RESID 18 (K): H 7.456 7.456 7.315 0.141 RESID 19 (I): N 124.228 124.228 120.684 3.544 RESID 19 (I): HA 3.557 3.557 3.970 -0.413 RESID 19 (I): CA 63.120 63.120 63.667 -0.547 RESID 19 (I): CB 38.182 38.182 37.711 0.471 RESID 19 (I): H 7.633 7.633 8.102 -0.469 RESID 20 (R): N 125.790 125.790 124.006 1.784 RESID 20 (R): HA 4.428 4.428 4.472 -0.044 RESID 20 (R): CA 56.495 56.495 55.078 1.417 RESID 20 (R): CB 31.537 31.537 31.710 -0.173 RESID 20 (R): H 8.031 8.031 8.579 -0.548 RESID 21 (L): N 120.165 120.165 121.268 -1.103 RESID 21 (L): HA 3.431 3.431 3.861 -0.430 RESID 21 (L): CA 58.235 58.235 57.468 0.767 RESID 21 (L): CB 41.554 41.554 41.963 -0.409 RESID 21 (L): H 7.810 7.810 7.723 0.087 RESID 22 (R): N 119.540 119.540 115.805 3.735 RESID 22 (R): HA 4.845 4.845 4.573 0.272 RESID 22 (R): CA 52.844 52.844 53.520 -0.676 RESID 22 (R): CB 31.617 31.617 30.998 0.619 RESID 22 (R): H 8.974 8.974 7.692 1.282 RESID 23 (P): HA 4.360 4.360 4.681 -0.321 RESID 23 (P): CA 63.436 63.436 64.067 -0.631 RESID 23 (P): CB 31.565 31.565 32.478 -0.913 RESID 24 (G): N 112.665 112.665 106.874 5.791 RESID 24 (G): CA 45.805 45.805 44.707 1.098 RESID 24 (G): H 9.138 9.138 7.882 1.256 RESID 25 (G): N 107.978 107.978 108.685 -0.707 RESID 25 (G): CA 44.572 44.572 44.663 -0.091 RESID 25 (G): H 8.134 8.134 7.686 0.448 RESID 26 (K): N 117.665 117.665 120.071 -2.406 RESID 26 (K): HA 4.264 4.264 4.408 -0.144 RESID 26 (K): CA 56.853 56.853 55.923 0.930 RESID 26 (K): CB 34.056 34.056 32.462 1.594 RESID 26 (K): H 8.665 8.665 8.492 0.173 RESID 27 (K): N 117.925 117.925 119.677 -1.752 RESID 27 (K): HA 4.311 4.311 4.590 -0.279 RESID 27 (K): CA 57.211 57.211 55.222 1.989 RESID 27 (K): CB 33.878 33.878 34.617 -0.740 RESID 27 (K): H 7.817 7.817 7.810 0.007 RESID 28 (Q): N 122.978 122.978 120.880 2.098 RESID 28 (Q): HA 4.816 4.816 4.377 0.439 RESID 28 (Q): CA 54.473 54.473 55.222 -0.749 RESID 28 (Q): CB 34.054 34.054 30.108 3.946 RESID 28 (Q): H 8.458 8.458 8.375 0.083 RESID 29 (Y): N 119.540 119.540 118.980 0.560 RESID 29 (Y): HA 3.732 3.732 4.366 -0.634 RESID 29 (Y): CA 61.010 61.010 59.850 1.160 RESID 29 (Y): CB 37.216 37.216 39.039 -1.823 RESID 29 (Y): H 7.824 7.824 8.431 -0.607 RESID 30 (K): N 117.978 117.978 119.989 -2.011 RESID 30 (K): HA 5.216 5.216 4.950 0.266 RESID 30 (K): CA 54.065 54.065 54.269 -0.204 RESID 30 (K): CB 38.588 38.588 36.569 2.018 RESID 30 (K): H 10.610 10.610 9.296 1.314 RESID 31 (L): N 128.602 128.602 124.005 4.597 RESID 31 (L): HA 4.181 4.181 4.094 0.087 RESID 31 (L): CA 59.234 59.234 59.087 0.147 RESID 31 (L): CB 41.002 41.002 41.911 -0.909 RESID 31 (L): H 9.991 9.991 9.049 0.942 RESID 32 (K): N 115.165 115.165 118.895 -3.730 RESID 32 (K): HA 4.145 4.145 3.985 0.160 RESID 32 (K): CA 59.097 59.097 59.361 -0.264 RESID 32 (K): CB 31.559 31.559 31.590 -0.031 RESID 32 (K): H 8.399 8.399 8.631 -0.232 RESID 33 (H): N 119.540 119.540 117.101 2.439 RESID 33 (H): HA 4.604 4.604 4.691 -0.087 RESID 33 (H): CA 62.891 62.891 59.536 3.355 RESID 33 (H): CB 32.784 32.784 30.575 2.209 RESID 33 (H): H 8.193 8.193 8.047 0.146 RESID 34 (I): N 119.540 119.540 120.806 -1.266 RESID 34 (I): HA 3.794 3.794 3.899 -0.105 RESID 34 (I): CA 63.848 63.848 64.826 -0.978 RESID 34 (I): CB 36.979 36.979 37.673 -0.694 RESID 34 (I): H 7.898 7.898 7.573 0.325 RESID 35 (V): N 122.040 122.040 119.104 2.936 RESID 35 (V): HA 3.612 3.612 3.830 -0.218 RESID 35 (V): CA 66.746 66.746 65.160 1.586 RESID 35 (V): CB 32.142 32.142 30.954 1.188 RESID 35 (V): H 7.706 7.706 8.503 -0.797 RESID 36 (W): N 119.986 119.986 122.625 -2.639 RESID 36 (W): HA 4.233 4.233 4.205 0.028 RESID 36 (W): CA 62.110 62.110 62.330 -0.220 RESID 36 (W): CB 28.412 28.412 29.173 -0.761 RESID 36 (W): H 8.452 8.452 7.702 0.750 RESID 37 (A): N 120.478 120.478 120.608 -0.130 RESID 37 (A): HA 3.392 3.392 3.575 -0.183 RESID 37 (A): CA 55.137 55.137 55.254 -0.117 RESID 37 (A): CB 17.430 17.430 18.155 -0.725 RESID 37 (A): H 8.311 8.311 8.224 0.087 RESID 38 (S): N 111.415 111.415 113.814 -2.399 RESID 38 (S): HA 3.906 3.906 4.031 -0.125 RESID 38 (S): CA 62.801 62.801 62.284 0.517 RESID 38 (S): CB 62.829 62.829 63.077 -0.248 RESID 38 (S): H 8.259 8.259 7.838 0.420 RESID 39 (R): N 119.852 119.852 121.400 -1.548 RESID 39 (R): HA 4.146 4.146 3.939 0.207 RESID 39 (R): CA 58.410 58.410 59.151 -0.741 RESID 39 (R): CB 30.008 30.008 30.050 -0.042 RESID 39 (R): H 7.559 7.559 7.532 0.027 RESID 40 (E): N 121.102 121.102 119.133 1.969 RESID 40 (E): HA 3.787 3.787 3.737 0.050 RESID 40 (E): CA 58.281 58.281 59.273 -0.992 RESID 40 (E): CB 29.674 29.674 28.993 0.681 RESID 40 (E): H 8.222 8.222 7.373 0.849 RESID 41 (L): N 117.040 117.040 119.926 -2.886 RESID 41 (L): HA 3.960 3.960 4.055 -0.095 RESID 41 (L): CA 58.297 58.297 58.093 0.204 RESID 41 (L): CB 40.180 40.180 42.014 -1.834 RESID 41 (L): H 8.016 8.016 8.244 -0.228 RESID 42 (E): N 117.352 117.352 118.890 -1.538 RESID 42 (E): HA 4.127 4.127 4.072 0.055 RESID 42 (E): CA 59.571 59.571 58.992 0.578 RESID 42 (E): CB 29.665 29.665 29.288 0.377 RESID 42 (E): H 7.559 7.559 7.777 -0.218 RESID 43 (R): N 119.540 119.540 118.792 0.748 RESID 43 (R): HA 4.027 4.027 3.989 0.038 RESID 43 (R): CA 58.601 58.601 58.337 0.264 RESID 43 (R): CB 29.665 29.665 30.151 -0.486 RESID 43 (R): H 7.647 7.647 7.267 0.380 RESID 44 (F): N 117.665 117.665 118.052 -0.387 RESID 44 (F): HA 4.616 4.616 4.623 -0.007 RESID 44 (F): CA 57.425 57.425 57.106 0.319 RESID 44 (F): CB 39.154 39.154 38.203 0.951 RESID 44 (F): H 7.529 7.529 7.656 -0.127 RESID 45 (A): N 118.915 118.915 119.569 -0.654 RESID 45 (A): HA 4.015 4.015 3.959 0.056 RESID 45 (A): CA 53.414 53.414 53.208 0.206 RESID 45 (A): CB 16.281 16.281 17.106 -0.825 RESID 45 (A): H 7.928 7.928 7.636 0.292 RESID 46 (V): N 119.540 119.540 119.254 0.286 RESID 46 (V): HA 4.095 4.095 4.214 -0.119 RESID 46 (V): CA 60.789 60.789 60.157 0.632 RESID 46 (V): CB 33.420 33.420 33.147 0.273 RESID 46 (V): H 7.765 7.765 7.662 0.103 RESID 47 (N): N 125.790 125.790 126.915 -1.125 RESID 47 (N): HA 4.646 4.646 4.746 -0.100 RESID 47 (N): CA 50.997 50.997 53.019 -2.022 RESID 47 (N): CB 39.086 39.086 38.511 0.575 RESID 47 (N): H 8.399 8.399 8.794 -0.395 RESID 48 (P): HA 4.222 4.222 4.389 -0.167 RESID 48 (P): CA 64.314 64.314 64.205 0.109 RESID 48 (P): CB 31.740 31.740 31.997 -0.257 RESID 49 (G): N 108.290 108.290 106.855 1.435 RESID 49 (G): CA 46.530 46.530 45.089 1.441 RESID 49 (G): H 8.620 8.620 8.196 0.424 RESID 50 (L): N 121.728 121.728 119.655 2.073 RESID 50 (L): HA 4.137 4.137 4.559 -0.422 RESID 50 (L): CA 57.299 57.299 54.108 3.191 RESID 50 (L): CB 41.563 41.563 41.306 0.257 RESID 50 (L): H 7.765 7.765 7.270 0.495 RESID 51 (L): N 112.040 112.040 116.527 -4.487 RESID 51 (L): HA 4.226 4.226 4.541 -0.315 RESID 51 (L): CA 56.507 56.507 55.547 0.960 RESID 51 (L): CB 42.490 42.490 43.529 -1.039 RESID 51 (L): H 7.412 7.412 7.378 0.034 RESID 52 (E): N 114.540 114.540 118.165 -3.625 RESID 52 (E): HA 4.055 4.055 4.190 -0.135 RESID 52 (E): CA 58.384 58.384 57.327 1.057 RESID 52 (E): CB 31.058 31.058 29.355 1.702 RESID 52 (E): H 7.500 7.500 8.574 -1.074 RESID 53 (T): N 122.978 122.978 108.827 14.151 RESID 53 (T): HA 4.402 4.402 4.351 0.051 RESID 53 (T): CA 58.306 58.306 59.545 -1.239 RESID 53 (T): CB 73.222 73.222 71.990 1.232 RESID 53 (T): H 7.235 7.235 7.295 -0.060 RESID 54 (S): N 119.228 119.228 121.041 -1.813 RESID 54 (S): HA 4.043 4.043 4.142 -0.099 RESID 54 (S): CA 62.657 62.657 61.383 1.274 RESID 54 (S): CB 62.562 62.562 62.940 -0.378 RESID 54 (S): H 9.313 9.313 8.974 0.339 RESID 55 (E): N 121.233 121.233 121.579 -0.346 RESID 55 (E): HA 4.069 4.069 4.288 -0.219 RESID 55 (E): CA 59.675 59.675 59.490 0.185 RESID 55 (E): CB 28.999 28.999 29.341 -0.342 RESID 55 (E): H 8.975 8.975 8.556 0.419 RESID 56 (G): N 110.790 110.790 108.258 2.532 RESID 56 (G): CA 47.866 47.866 47.225 0.641 RESID 56 (G): H 8.517 8.517 8.204 0.313 RESID 57 (C): N 118.602 118.602 119.178 -0.576 RESID 57 (C): HA 4.024 4.024 4.137 -0.113 RESID 57 (C): CA 64.602 64.602 63.477 1.125 RESID 57 (C): CB 47.795 47.795 27.560 20.235 RESID 57 (C): H 8.134 8.134 7.971 0.163 RESID 58 (R): N 119.540 119.540 120.604 -1.064 RESID 58 (R): HA 3.550 3.550 3.709 -0.159 RESID 58 (R): CA 59.707 59.707 59.857 -0.150 RESID 58 (R): CB 29.449 29.449 30.004 -0.555 RESID 58 (R): H 8.488 8.488 7.719 0.769 RESID 59 (Q): N 119.852 119.852 117.979 1.873 RESID 59 (Q): HA 4.052 4.052 4.063 -0.011 RESID 59 (Q): CA 59.400 59.400 58.833 0.567 RESID 59 (Q): CB 28.234 28.234 28.544 -0.310 RESID 59 (Q): H 8.016 8.016 7.658 0.358 RESID 60 (I): N 120.790 120.790 120.322 0.468 RESID 60 (I): HA 3.612 3.612 3.771 -0.159 RESID 60 (I): CA 65.651 65.651 65.121 0.531 RESID 60 (I): CB 37.850 37.850 38.187 -0.337 RESID 60 (I): H 8.163 8.163 7.352 0.811 RESID 61 (L): N 118.915 118.915 119.444 -0.529 RESID 61 (L): HA 3.895 3.895 4.192 -0.297 RESID 61 (L): CA 58.654 58.654 57.680 0.974 RESID 61 (L): CB 40.776 40.776 41.222 -0.446 RESID 61 (L): H 8.370 8.370 8.429 -0.059 RESID 62 (G): N 104.332 104.332 107.358 -3.026 RESID 62 (G): CA 47.184 47.184 46.756 0.428 RESID 62 (G): H 7.883 7.883 8.245 -0.362 RESID 63 (Q): N 119.852 119.852 119.145 0.707 RESID 63 (Q): HA 4.148 4.148 4.282 -0.134 RESID 63 (Q): CA 57.873 57.873 57.613 0.260 RESID 63 (Q): CB 29.115 29.115 29.139 -0.024 RESID 63 (Q): H 7.795 7.795 7.579 0.216 RESID 64 (L): N 117.040 117.040 119.600 -2.560 RESID 64 (L): HA 4.258 4.258 4.128 0.130 RESID 64 (L): CA 56.183 56.183 56.626 -0.443 RESID 64 (L): CB 44.198 44.198 42.032 2.167 RESID 64 (L): H 8.252 8.252 7.520 0.732 RESID 65 (Q): N 118.915 118.915 119.786 -0.871 RESID 65 (Q): HA 3.779 3.779 3.810 -0.031 RESID 65 (Q): CA 61.547 61.547 60.772 0.775 RESID 65 (Q): CB 25.864 25.864 26.484 -0.620 RESID 65 (Q): H 8.104 8.104 8.227 -0.123 RESID 66 (P): HA 4.383 4.383 4.342 0.041 RESID 66 (P): CA 65.917 65.917 64.947 0.970 RESID 66 (P): CB 31.099 31.099 31.146 -0.047 RESID 67 (S): N 111.415 111.415 113.936 -2.521 RESID 67 (S): HA 4.493 4.493 4.325 0.168 RESID 67 (S): CA 59.696 59.696 59.910 -0.214 RESID 67 (S): CB 64.031 64.031 63.019 1.012 RESID 67 (S): H 7.824 7.824 7.553 0.271 RESID 68 (L): N 121.102 121.102 121.411 -0.309 RESID 68 (L): HA 3.816 3.816 3.815 0.001 RESID 68 (L): CA 57.948 57.948 57.717 0.231 RESID 68 (L): CB 41.769 41.769 41.445 0.324 RESID 68 (L): H 7.647 7.647 7.876 -0.229 RESID 69 (Q): N 116.415 116.415 119.294 -2.879 RESID 69 (Q): HA 4.069 4.069 4.063 0.006 RESID 69 (Q): CA 58.470 58.470 58.318 0.152 RESID 69 (Q): CB 28.428 28.428 28.875 -0.447 RESID 69 (Q): H 8.060 8.060 8.227 -0.167 RESID 70 (T): N 106.728 106.728 112.504 -5.776 RESID 70 (T): HA 4.481 4.481 4.545 -0.064 RESID 70 (T): CA 61.291 61.291 61.404 -0.113 RESID 70 (T): CB 69.415 69.415 68.768 0.647 RESID 70 (T): H 7.515 7.515 7.728 -0.213 RESID 71 (G): N 109.540 109.540 111.194 -1.654 RESID 71 (G): CA 45.553 45.553 44.431 1.122 RESID 71 (G): H 7.692 7.692 7.586 0.106 RESID 72 (S): N 114.540 114.540 114.708 -0.168 RESID 72 (S): HA 4.625 4.625 4.673 -0.048 RESID 72 (S): CA 57.319 57.319 57.442 -0.123 RESID 72 (S): CB 64.599 64.599 66.115 -1.516 RESID 72 (S): H 8.045 8.045 8.045 -0.000 RESID 73 (E): N 124.228 124.228 121.297 2.931 RESID 73 (E): HA 4.087 4.087 4.072 0.015 RESID 73 (E): CA 59.380 59.380 60.037 -0.657 RESID 73 (E): CB 29.302 29.302 29.655 -0.353 RESID 73 (E): H 9.092 9.092 8.906 0.186 RESID 74 (E): N 120.165 120.165 118.960 1.205 RESID 74 (E): HA 4.258 4.258 4.323 -0.065 RESID 74 (E): CA 60.306 60.306 59.153 1.153 RESID 74 (E): CB 29.462 29.462 30.023 -0.561 RESID 74 (E): H 8.665 8.665 7.912 0.753 RESID 75 (L): N 121.415 121.415 120.835 0.580 RESID 75 (L): HA 4.183 4.183 4.189 -0.006 RESID 75 (L): CA 57.932 57.932 57.592 0.340 RESID 75 (L): CB 41.178 41.178 42.071 -0.893 RESID 75 (L): H 7.765 7.765 7.706 0.059 RESID 76 (R): N 119.228 119.228 120.106 -0.878 RESID 76 (R): HA 3.933 3.933 3.990 -0.057 RESID 76 (R): CA 59.682 59.682 60.386 -0.704 RESID 76 (R): CB 29.197 29.197 30.031 -0.834 RESID 76 (R): H 7.868 7.868 8.114 -0.246 RESID 77 (S): N 114.228 114.228 115.190 -0.962 RESID 77 (S): HA 4.263 4.263 4.199 0.064 RESID 77 (S): CA 62.668 62.668 61.899 0.769 RESID 77 (S): CB 62.849 62.849 62.983 -0.134 RESID 77 (S): H 8.576 8.576 7.967 0.609 RESID 78 (L): N 125.790 125.790 123.858 1.932 RESID 78 (L): HA 4.421 4.421 4.308 0.113 RESID 78 (L): CA 58.962 58.962 58.323 0.639 RESID 78 (L): CB 41.918 41.918 41.869 0.049 RESID 78 (L): H 8.458 8.458 7.631 0.827 RESID 79 (Y): N 119.852 119.852 119.291 0.561 RESID 79 (Y): HA 3.661 3.661 4.057 -0.396 RESID 79 (Y): CA 62.802 62.802 61.672 1.130 RESID 79 (Y): CB 39.194 39.194 38.466 0.728 RESID 79 (Y): H 8.694 8.694 8.624 0.070 RESID 80 (N): N 117.040 117.040 117.870 -0.830 RESID 80 (N): HA 4.284 4.284 4.544 -0.260 RESID 80 (N): CA 55.787 55.787 56.259 -0.472 RESID 80 (N): CB 37.839 37.839 38.101 -0.262 RESID 80 (N): H 8.871 8.871 8.562 0.309 RESID 81 (T): N 115.790 115.790 119.141 -3.351 RESID 81 (T): HA 3.945 3.945 4.235 -0.290 RESID 81 (T): CA 67.855 67.855 67.166 0.689 RESID 81 (T): CB 69.140 69.140 69.035 0.105 RESID 81 (T): H 8.119 8.119 8.256 -0.137 RESID 82 (I): N 121.102 121.102 120.761 0.341 RESID 82 (I): HA 3.668 3.668 3.718 -0.050 RESID 82 (I): CA 64.520 64.520 65.760 -1.240 RESID 82 (I): CB 36.486 36.486 37.455 -0.969 RESID 82 (I): H 8.090 8.090 8.603 -0.513 RESID 83 (A): N 125.165 125.165 122.853 2.312 RESID 83 (A): HA 3.891 3.891 3.841 0.050 RESID 83 (A): CA 55.855 55.855 55.244 0.611 RESID 83 (A): CB 17.841 17.841 17.846 -0.006 RESID 83 (A): H 8.782 8.782 7.435 1.347 RESID 84 (V): N 117.665 117.665 118.783 -1.118 RESID 84 (V): HA 3.328 3.328 3.600 -0.272 RESID 84 (V): CA 67.465 67.465 67.008 0.457 RESID 84 (V): CB 30.695 30.695 31.107 -0.412 RESID 84 (V): H 7.795 7.795 7.608 0.187 RESID 85 (L): N 122.040 122.040 120.625 1.415 RESID 85 (L): HA 3.815 3.815 3.993 -0.178 RESID 85 (L): CA 58.310 58.310 58.523 -0.213 RESID 85 (L): CB 42.148 42.148 41.953 0.195 RESID 85 (L): H 8.163 8.163 7.613 0.550 RESID 86 (Y): N 118.915 118.915 120.005 -1.090 RESID 86 (Y): HA 3.912 3.912 3.994 -0.082 RESID 86 (Y): CA 62.818 62.818 61.514 1.304 RESID 86 (Y): CB 38.287 38.287 38.263 0.024 RESID 86 (Y): H 9.062 9.062 8.557 0.505 RESID 87 (C): N 116.102 116.102 116.471 -0.369 RESID 87 (C): HA 3.794 3.794 3.871 -0.077 RESID 87 (C): CA 65.966 65.966 64.871 1.095 RESID 87 (C): CB 46.557 46.557 27.245 19.312 RESID 87 (C): H 7.515 7.515 8.618 -1.103 RESID 88 (V): N 119.978 119.978 119.754 0.224 RESID 88 (V): HA 3.878 3.878 3.668 0.210 RESID 88 (V): CA 66.421 66.421 66.466 -0.045 RESID 88 (V): CB 31.587 31.587 31.722 -0.135 RESID 88 (V): H 8.429 8.429 7.468 0.961 RESID 89 (H): N 118.915 118.915 114.030 4.885 RESID 89 (H): HA 4.875 4.875 4.460 0.415 RESID 89 (H): CA 57.120 57.120 56.532 0.588 RESID 89 (H): CB 29.083 29.083 28.973 0.110 RESID 89 (H): H 8.797 8.797 7.176 1.621 RESID 90 (Q): N 116.728 116.728 117.397 -0.669 RESID 90 (Q): HA 4.385 4.385 4.332 0.053 RESID 90 (Q): CA 55.289 55.289 54.109 1.179 RESID 90 (Q): CB 30.952 30.952 28.288 2.664 RESID 90 (Q): H 7.986 7.986 7.275 0.711 RESID 91 (R): N 115.165 115.165 116.435 -1.270 RESID 91 (R): HA 4.013 4.013 3.851 0.162 RESID 91 (R): CA 57.183 57.183 57.497 -0.314 RESID 91 (R): CB 26.049 26.049 28.160 -2.111 RESID 91 (R): H 7.883 7.883 7.545 0.338 RESID 92 (I): N 120.087 120.087 119.974 0.113 RESID 92 (I): HA 3.985 3.985 4.155 -0.170 RESID 92 (I): CA 60.656 60.656 60.947 -0.291 RESID 92 (I): CB 38.930 38.930 38.734 0.196 RESID 92 (I): H 8.335 8.335 8.113 0.222 RESID 93 (D): N 129.228 129.228 127.067 2.161 RESID 93 (D): HA 4.485 4.485 4.842 -0.357 RESID 93 (D): CA 55.043 55.043 52.957 2.086 RESID 93 (D): CB 40.396 40.396 41.794 -1.398 RESID 93 (D): H 8.620 8.620 8.648 -0.028 RESID 94 (V): N 115.790 115.790 117.968 -2.178 RESID 94 (V): HA 4.633 4.633 4.509 0.124 RESID 94 (V): CA 59.120 59.120 59.650 -0.530 RESID 94 (V): CB 35.512 35.512 34.408 1.104 RESID 94 (V): H 7.751 7.751 8.225 -0.474 RESID 95 (K): N 118.915 118.915 119.775 -0.860 RESID 95 (K): HA 4.393 4.393 4.301 0.092 RESID 95 (K): CA 56.671 56.671 58.280 -1.609 RESID 95 (K): CB 34.008 34.008 33.245 0.763 RESID 95 (K): H 9.239 9.239 8.573 0.666 RESID 96 (D): N 112.040 112.040 112.733 -0.693 RESID 96 (D): HA 5.562 5.562 5.505 0.057 RESID 96 (D): CA 52.829 52.829 52.504 0.325 RESID 96 (D): CB 44.604 44.604 42.922 1.682 RESID 96 (D): H 7.412 7.412 7.700 -0.288 RESID 97 (T): N 109.540 109.540 113.717 -4.177 RESID 97 (T): HA 3.661 3.661 4.151 -0.490 RESID 97 (T): CA 65.947 65.947 65.431 0.516 RESID 97 (T): CB 70.285 70.285 68.915 1.370 RESID 97 (T): H 7.250 7.250 8.216 -0.966 RESID 98 (K): N 121.102 121.102 122.102 -1.000 RESID 98 (K): HA 3.945 3.945 3.944 0.001 RESID 98 (K): CA 59.628 59.628 59.936 -0.308 RESID 98 (K): CB 31.927 31.927 32.036 -0.109 RESID 98 (K): H 7.868 7.868 8.486 -0.618 RESID 99 (E): N 119.228 119.228 118.690 0.538 RESID 99 (E): HA 4.077 4.077 4.174 -0.097 RESID 99 (E): CA 59.795 59.795 58.993 0.802 RESID 99 (E): CB 30.246 30.246 29.754 0.492 RESID 99 (E): H 8.384 8.384 8.547 -0.163 RESID 100 (A): N 118.915 118.915 123.217 -4.302 RESID 100 (A): HA 4.386 4.386 4.082 0.304 RESID 100 (A): CA 55.396 55.396 55.047 0.348 RESID 100 (A): CB 19.759 19.759 18.394 1.365 RESID 100 (A): H 7.382 7.382 7.481 -0.099 RESID 101 (L): N 117.978 117.978 118.128 -0.150 RESID 101 (L): HA 4.020 4.020 3.936 0.084 RESID 101 (L): CA 57.975 57.975 58.031 -0.056 RESID 101 (L): CB 41.493 41.493 41.707 -0.214 RESID 101 (L): H 8.119 8.119 7.955 0.164 RESID 102 (D): N 120.478 120.478 119.128 1.350 RESID 102 (D): HA 4.367 4.367 4.423 -0.056 RESID 102 (D): CA 57.352 57.352 58.141 -0.789 RESID 102 (D): CB 39.722 39.722 40.564 -0.842 RESID 102 (D): H 8.679 8.679 7.830 0.849 RESID 103 (K): N 120.165 120.165 120.408 -0.243 RESID 103 (K): HA 4.164 4.164 4.171 -0.007 RESID 103 (K): CA 58.364 58.364 58.943 -0.579 RESID 103 (K): CB 31.532 31.532 32.337 -0.805 RESID 103 (K): H 8.207 8.207 7.796 0.411 RESID 104 (I): N 119.852 119.852 119.811 0.041 RESID 104 (I): HA 3.810 3.810 3.692 0.118 RESID 104 (I): CA 64.608 64.608 65.422 -0.814 RESID 104 (I): CB 37.434 37.434 37.796 -0.362 RESID 104 (I): H 8.163 8.163 7.866 0.297 RESID 105 (E): N 121.415 121.415 119.995 1.420 RESID 105 (E): HA 4.035 4.035 3.996 0.039 RESID 105 (E): CA 59.634 59.634 59.846 -0.212 RESID 105 (E): CB 32.756 32.756 29.623 3.133 RESID 105 (E): H 8.001 8.001 8.374 -0.373 RESID 106 (E): N 119.228 119.228 119.673 -0.445 RESID 106 (E): HA 4.090 4.090 4.165 -0.075 RESID 106 (E): CA 59.267 59.267 58.973 0.294 RESID 106 (E): CB 29.597 29.597 29.534 0.063 RESID 106 (E): H 8.031 8.031 7.445 0.586 RESID 107 (E): N 118.915 118.915 119.790 -0.875 RESID 107 (E): HA 4.073 4.073 4.015 0.058 RESID 107 (E): CA 59.341 59.341 59.612 -0.271 RESID 107 (E): CB 29.870 29.870 29.773 0.097 RESID 107 (E): H 8.016 8.016 8.255 -0.239 RESID 108 (Q): N 118.290 118.290 117.871 0.419 RESID 108 (Q): HA 4.147 4.147 4.113 0.034 RESID 108 (Q): CA 58.407 58.407 58.732 -0.325 RESID 108 (Q): CB 28.845 28.845 28.814 0.031 RESID 108 (Q): H 8.252 8.252 7.884 0.368 RESID 109 (N): N 118.290 118.290 118.359 -0.069 RESID 109 (N): HA 4.617 4.617 4.485 0.132 RESID 109 (N): CA 54.882 54.882 56.008 -1.126 RESID 109 (N): CB 38.525 38.525 38.625 -0.100 RESID 109 (N): H 8.252 8.252 7.730 0.522 RESID 110 (K): N 120.478 120.478 119.523 0.955 RESID 110 (K): HA 4.230 4.230 4.138 0.092 RESID 110 (K): CA 58.311 58.311 59.017 -0.706 RESID 110 (K): CB 32.691 32.691 32.470 0.221 RESID 110 (K): H 8.031 8.031 7.633 0.398 RESID 111 (S): N 114.540 114.540 115.701 -1.161 RESID 111 (S): HA 4.368 4.368 4.190 0.178 RESID 111 (S): CA 59.764 59.764 61.161 -1.397 RESID 111 (S): CB 63.442 63.442 62.821 0.621 RESID 111 (S): H 8.031 8.031 7.810 0.221 RESID 112 (K): N 122.040 122.040 120.508 1.532 RESID 112 (K): HA 4.245 4.245 4.122 0.123 RESID 112 (K): CA 57.329 57.329 58.807 -1.478 RESID 112 (K): CB 32.775 32.775 32.491 0.284 RESID 112 (K): H 7.957 7.957 7.557 0.400 RESID 113 (K): N 120.790 120.790 117.846 2.944 RESID 113 (K): HA 4.150 4.150 4.063 0.087 RESID 113 (K): CA 59.134 59.134 58.726 0.408 RESID 113 (K): CB 32.766 32.766 32.390 0.376 RESID 113 (K): H 8.016 8.016 7.671 0.345 RESID 114 (K): N 121.728 121.728 117.132 4.596 RESID 114 (K): HA 4.263 4.263 4.191 0.072 RESID 114 (K): CA 57.185 57.185 58.449 -1.264 RESID 114 (K): CB 32.857 32.857 32.705 0.152 RESID 114 (K): H 8.119 8.119 7.372 0.747 RESID 115 (A): N 124.228 124.228 121.097 3.131 RESID 115 (A): HA 4.268 4.268 4.122 0.146 RESID 115 (A): CA 53.035 53.035 54.681 -1.645 RESID 115 (A): CB 19.038 19.038 18.688 0.350 RESID 115 (A): H 8.178 8.178 7.663 0.515 RESID 116 (Q): N 119.228 119.228 115.006 4.222 RESID 116 (Q): HA 4.248 4.248 4.422 -0.174 RESID 116 (Q): CA 56.549 56.549 55.644 0.905 RESID 116 (Q): H 8.237 8.237 7.629 0.608 RESID 117 (Q): N 120.478 120.478 119.165 1.313 RESID 117 (Q): HA 4.269 4.269 4.363 -0.094 RESID 117 (Q): CA 56.324 56.324 57.530 -1.206 RESID 117 (Q): CB 29.606 29.606 29.344 0.262 RESID 117 (Q): H 8.266 8.266 7.719 0.547 RESID 118 (A): N 124.852 124.852 121.894 2.958 RESID 118 (A): HA 4.276 4.276 4.416 -0.140 RESID 118 (A): CA 52.837 52.837 53.479 -0.642 RESID 118 (A): CB 19.062 19.062 19.174 -0.112 RESID 118 (A): H 8.266 8.266 8.126 0.140 RESID 119 (A): N 122.978 122.978 121.174 1.804 RESID 119 (A): HA 4.294 4.294 4.388 -0.094 RESID 119 (A): CA 52.637 52.637 51.863 0.774 RESID 119 (A): CB 19.201 19.201 17.029 2.172 RESID 119 (A): H 8.163 8.163 8.448 -0.285 RESID 120 (A): N 122.665 122.665 121.860 0.805 RESID 120 (A): HA 4.277 4.277 4.457 -0.180 RESID 120 (A): CA 52.736 52.736 52.718 0.018 RESID 120 (A): CB 19.167 19.167 19.870 -0.703 RESID 120 (A): H 8.163 8.163 7.701 0.462 RESID 121 (D): N 119.228 119.228 118.676 0.552 RESID 121 (D): HA 4.682 4.682 4.832 -0.150 RESID 121 (D): CA 54.264 54.264 54.425 -0.161 RESID 121 (D): CB 41.128 41.128 43.371 -2.243 RESID 121 (D): H 8.252 8.252 8.363 -0.111 RESID 122 (T): N 113.602 113.602 113.385 0.217 RESID 122 (T): HA 4.358 4.358 4.041 0.317 RESID 122 (T): CA 61.971 61.971 62.582 -0.611 RESID 122 (T): CB 69.586 69.586 68.452 1.134 RESID 122 (T): H 8.075 8.075 7.897 0.178 RESID 123 (G): N 110.478 110.478 108.249 2.229 RESID 123 (G): CA 45.603 45.603 44.623 0.980 RESID 123 (G): H 8.414 8.414 8.473 -0.059 RESID 124 (N): N 118.602 118.602 119.962 -1.360 RESID 124 (N): HA 4.608 4.608 4.725 -0.117 RESID 124 (N): CA 54.733 54.733 51.681 3.052 RESID 124 (N): CB 38.538 38.538 40.582 -2.044 RESID 124 (N): H 8.266 8.266 8.361 -0.095 RESID 125 (N): N 119.228 119.228 117.650 1.578 RESID 125 (N): HA 4.724 4.724 4.632 0.092 RESID 125 (N): CA 53.453 53.453 52.481 0.972 RESID 125 (N): CB 38.813 38.813 38.756 0.057 RESID 125 (N): H 8.443 8.443 8.434 0.009 RESID 126 (S): N 115.790 115.790 114.984 0.806 RESID 126 (S): HA 4.388 4.388 4.426 -0.038 RESID 126 (S): CA 58.851 58.851 58.358 0.494 RESID 126 (S): CB 63.926 63.926 62.883 1.043 RESID 126 (S): H 8.266 8.266 8.422 -0.156 RESID 127 (Q): N 121.728 121.728 126.485 -4.757 RESID 127 (Q): HA 4.323 4.323 4.392 -0.069 RESID 127 (Q): CA 56.223 56.223 55.398 0.825 RESID 127 (Q): CB 29.168 29.168 30.280 -1.112 RESID 127 (Q): H 8.355 8.355 7.971 0.384 RESID 128 (V): N 119.852 119.852 124.712 -4.860 RESID 128 (V): HA 4.109 4.109 4.062 0.047 RESID 128 (V): CA 62.665 62.665 63.568 -0.903 RESID 128 (V): CB 32.769 32.769 30.177 2.592 RESID 128 (V): H 7.986 7.986 8.477 -0.491 RESID 129 (S): N 117.978 117.978 117.810 0.168 RESID 129 (S): HA 4.136 4.136 4.731 -0.595 RESID 129 (S): CA 58.404 58.404 57.799 0.605 RESID 129 (S): CB 63.755 63.755 65.188 -1.433 RESID 129 (S): H 8.252 8.252 8.125 0.127 RESID 130 (Q): N 121.728 121.728 121.485 0.243 RESID 130 (Q): HA 4.355 4.355 4.680 -0.325 RESID 130 (Q): CA 56.150 56.150 55.506 0.644 RESID 130 (Q): CB 29.373 29.373 29.929 -0.556 RESID 130 (Q): H 8.355 8.355 8.528 -0.173 RESID 131 (N): N 118.290 118.290 117.801 0.489 RESID 131 (N): HA 4.632 4.632 4.721 -0.089 RESID 131 (N): CA 53.568 53.568 53.461 0.107 RESID 131 (N): H 8.252 8.252 8.937 -0.685 N HA C CA CB H RESID 4 (R): -1.736 -0.296 ----- 0.578 -0.751 0.133 RESID 5 (A): -0.160 -0.406 ----- 1.074 0.373 0.061 RESID 6 (S): -4.518 0.061 ----- -0.476 0.046 -0.224 RESID 7 (V): 2.127 -0.527 ----- 2.528 0.018 0.005 RESID 8 (L): -5.330 0.154 ----- -1.090 1.905 -0.259 RESID 9 (S): -1.670 0.151 ----- -0.653 0.060 0.188 RESID 10 (G): 0.655 ----- ----- 0.791 ----- 0.255 RESID 11 (G): 1.237 ----- ----- 0.193 ----- 0.957 RESID 12 (E): -1.898 -0.129 ----- 0.594 1.773 0.170 RESID 13 (L): -0.499 0.076 ----- -0.343 -0.892 0.003 RESID 14 (D): -2.551 0.104 ----- -0.572 0.372 -0.268 RESID 15 (K): -4.789 -0.087 ----- -0.853 -0.094 -0.378 RESID 16 (W): 0.596 -0.128 ----- -0.589 1.571 0.270 RESID 17 (E): 11.391 0.324 ----- -2.030 0.288 -0.565 RESID 18 (K): -3.086 0.332 ----- -1.734 0.853 0.141 RESID 19 (I): 3.544 -0.413 ----- -0.547 0.471 -0.469 RESID 20 (R): 1.784 -0.044 ----- 1.417 -0.173 -0.548 RESID 21 (L): -1.103 -0.430 ----- 0.767 -0.409 0.087 RESID 22 (R): 3.735 0.272 ----- -0.676 0.619 1.282 RESID 23 (P): ----- -0.321 ----- -0.631 -0.913 ----- RESID 24 (G): 5.791 ----- ----- 1.098 ----- 1.256 RESID 25 (G): -0.707 ----- ----- -0.091 ----- 0.448 RESID 26 (K): -2.406 -0.144 ----- 0.930 1.594 0.173 RESID 27 (K): -1.752 -0.279 ----- 1.989 -0.740 0.007 RESID 28 (Q): 2.098 0.439 ----- -0.749 3.946 0.083 RESID 29 (Y): 0.560 -0.634 ----- 1.160 -1.823 -0.607 RESID 30 (K): -2.011 0.266 ----- -0.204 2.018 1.314 RESID 31 (L): 4.597 0.087 ----- 0.147 -0.909 0.942 RESID 32 (K): -3.730 0.160 ----- -0.264 -0.031 -0.232 RESID 33 (H): 2.439 -0.087 ----- 3.355 2.209 0.146 RESID 34 (I): -1.266 -0.105 ----- -0.978 -0.694 0.325 RESID 35 (V): 2.936 -0.218 ----- 1.586 1.188 -0.797 RESID 36 (W): -2.639 0.028 ----- -0.220 -0.761 0.750 RESID 37 (A): -0.130 -0.183 ----- -0.117 -0.725 0.087 RESID 38 (S): -2.399 -0.125 ----- 0.517 -0.248 0.420 RESID 39 (R): -1.548 0.207 ----- -0.741 -0.042 0.027 RESID 40 (E): 1.969 0.050 ----- -0.992 0.681 0.849 RESID 41 (L): -2.886 -0.095 ----- 0.204 -1.834 -0.228 RESID 42 (E): -1.538 0.055 ----- 0.578 0.377 -0.218 RESID 43 (R): 0.748 0.038 ----- 0.264 -0.486 0.380 RESID 44 (F): -0.387 -0.007 ----- 0.319 0.951 -0.127 RESID 45 (A): -0.654 0.056 ----- 0.206 -0.825 0.292 RESID 46 (V): 0.286 -0.119 ----- 0.632 0.273 0.103 RESID 47 (N): -1.125 -0.100 ----- -2.022 0.575 -0.395 RESID 48 (P): ----- -0.167 ----- 0.109 -0.257 ----- RESID 49 (G): 1.435 ----- ----- 1.441 ----- 0.424 RESID 50 (L): 2.073 -0.422 ----- 3.191 0.257 0.495 RESID 51 (L): -4.487 -0.315 ----- 0.960 -1.039 0.034 RESID 52 (E): -3.625 -0.135 ----- 1.057 1.702 -1.074 RESID 53 (T): 14.151 0.051 ----- -1.239 1.232 -0.060 RESID 54 (S): -1.813 -0.099 ----- 1.274 -0.378 0.339 RESID 55 (E): -0.346 -0.219 ----- 0.185 -0.342 0.419 RESID 56 (G): 2.532 ----- ----- 0.641 ----- 0.313 RESID 57 (C): -0.576 -0.113 ----- 1.125 20.235 0.163 RESID 58 (R): -1.064 -0.159 ----- -0.150 -0.555 0.769 RESID 59 (Q): 1.873 -0.011 ----- 0.567 -0.310 0.358 RESID 60 (I): 0.468 -0.159 ----- 0.531 -0.337 0.811 RESID 61 (L): -0.529 -0.297 ----- 0.974 -0.446 -0.059 RESID 62 (G): -3.026 ----- ----- 0.428 ----- -0.362 RESID 63 (Q): 0.707 -0.134 ----- 0.260 -0.024 0.216 RESID 64 (L): -2.560 0.130 ----- -0.443 2.167 0.732 RESID 65 (Q): -0.871 -0.031 ----- 0.775 -0.620 -0.123 RESID 66 (P): ----- 0.041 ----- 0.970 -0.047 ----- RESID 67 (S): -2.521 0.168 ----- -0.214 1.012 0.271 RESID 68 (L): -0.309 0.001 ----- 0.231 0.324 -0.229 RESID 69 (Q): -2.879 0.006 ----- 0.152 -0.447 -0.167 RESID 70 (T): -5.776 -0.064 ----- -0.113 0.647 -0.213 RESID 71 (G): -1.654 ----- ----- 1.122 ----- 0.106 RESID 72 (S): -0.168 -0.048 ----- -0.123 -1.516 -0.000 RESID 73 (E): 2.931 0.015 ----- -0.657 -0.353 0.186 RESID 74 (E): 1.205 -0.065 ----- 1.153 -0.561 0.753 RESID 75 (L): 0.580 -0.006 ----- 0.340 -0.893 0.059 RESID 76 (R): -0.878 -0.057 ----- -0.704 -0.834 -0.246 RESID 77 (S): -0.962 0.064 ----- 0.769 -0.134 0.609 RESID 78 (L): 1.932 0.113 ----- 0.639 0.049 0.827 RESID 79 (Y): 0.561 -0.396 ----- 1.130 0.728 0.070 RESID 80 (N): -0.830 -0.260 ----- -0.472 -0.262 0.309 RESID 81 (T): -3.351 -0.290 ----- 0.689 0.105 -0.137 RESID 82 (I): 0.341 -0.050 ----- -1.240 -0.969 -0.513 RESID 83 (A): 2.312 0.050 ----- 0.611 -0.006 1.347 RESID 84 (V): -1.118 -0.272 ----- 0.457 -0.412 0.187 RESID 85 (L): 1.415 -0.178 ----- -0.213 0.195 0.550 RESID 86 (Y): -1.090 -0.082 ----- 1.304 0.024 0.505 RESID 87 (C): -0.369 -0.077 ----- 1.095 19.312 -1.103 RESID 88 (V): 0.224 0.210 ----- -0.045 -0.135 0.961 RESID 89 (H): 4.885 0.415 ----- 0.588 0.110 1.621 RESID 90 (Q): -0.669 0.053 ----- 1.179 2.664 0.711 RESID 91 (R): -1.270 0.162 ----- -0.314 -2.111 0.338 RESID 92 (I): 0.113 -0.170 ----- -0.291 0.196 0.222 RESID 93 (D): 2.161 -0.357 ----- 2.086 -1.398 -0.028 RESID 94 (V): -2.178 0.124 ----- -0.530 1.104 -0.474 RESID 95 (K): -0.860 0.092 ----- -1.609 0.763 0.666 RESID 96 (D): -0.693 0.057 ----- 0.325 1.682 -0.288 RESID 97 (T): -4.177 -0.490 ----- 0.516 1.370 -0.966 RESID 98 (K): -1.000 0.001 ----- -0.308 -0.109 -0.618 RESID 99 (E): 0.538 -0.097 ----- 0.802 0.492 -0.163 RESID 100 (A): -4.302 0.304 ----- 0.348 1.365 -0.099 RESID 101 (L): -0.150 0.084 ----- -0.056 -0.214 0.164 RESID 102 (D): 1.350 -0.056 ----- -0.789 -0.842 0.849 RESID 103 (K): -0.243 -0.007 ----- -0.579 -0.805 0.411 RESID 104 (I): 0.041 0.118 ----- -0.814 -0.362 0.297 RESID 105 (E): 1.420 0.039 ----- -0.212 3.133 -0.373 RESID 106 (E): -0.445 -0.075 ----- 0.294 0.063 0.586 RESID 107 (E): -0.875 0.058 ----- -0.271 0.097 -0.239 RESID 108 (Q): 0.419 0.034 ----- -0.325 0.031 0.368 RESID 109 (N): -0.069 0.132 ----- -1.126 -0.100 0.522 RESID 110 (K): 0.955 0.092 ----- -0.706 0.221 0.398 RESID 111 (S): -1.161 0.178 ----- -1.397 0.621 0.221 RESID 112 (K): 1.532 0.123 ----- -1.478 0.284 0.400 RESID 113 (K): 2.944 0.087 ----- 0.408 0.376 0.345 RESID 114 (K): 4.596 0.072 ----- -1.264 0.152 0.747 RESID 115 (A): 3.131 0.146 ----- -1.645 0.350 0.515 RESID 116 (Q): 4.222 -0.174 ----- 0.905 ----- 0.608 RESID 117 (Q): 1.313 -0.094 ----- -1.206 0.262 0.547 RESID 118 (A): 2.958 -0.140 ----- -0.642 -0.112 0.140 RESID 119 (A): 1.804 -0.094 ----- 0.774 2.172 -0.285 RESID 120 (A): 0.805 -0.180 ----- 0.018 -0.703 0.462 RESID 121 (D): 0.552 -0.150 ----- -0.161 -2.243 -0.111 RESID 122 (T): 0.217 0.317 ----- -0.611 1.134 0.178 RESID 123 (G): 2.229 ----- ----- 0.980 ----- -0.059 RESID 124 (N): -1.360 -0.117 ----- 3.052 -2.044 -0.095 RESID 125 (N): 1.578 0.092 ----- 0.972 0.057 0.009 RESID 126 (S): 0.806 -0.038 ----- 0.494 1.043 -0.156 RESID 127 (Q): -4.757 -0.069 ----- 0.825 -1.112 0.384 RESID 128 (V): -4.860 0.047 ----- -0.903 2.592 -0.491 RESID 129 (S): 0.168 -0.595 ----- 0.605 -1.433 0.127 RESID 130 (Q): 0.243 -0.325 ----- 0.644 -0.556 -0.173 RESID 131 (N): 0.489 -0.089 ----- 0.107 ----- -0.685 DATA CS_STAT_INFO N RMS: 2.779 ppm Count: 126 Average Difference: -0.001 +/- 2.791 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 138 Average Difference: 0.023 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.995 ppm Count: 129 Average Difference: -0.169 +/- 0.984 ppm DATA CS_STAT_INFO CB RMS: 2.791 ppm Count: 118 Average Difference: -0.457 +/- 2.765 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 126 Average Difference: -0.160 +/- 0.490 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.842 123.842 122.245 1.597 RESID 3 (A): HA 4.328 4.328 4.095 0.233 RESID 3 (A): CA 52.537 52.537 52.574 -0.037 RESID 3 (A): CB 17.251 17.251 18.789 -1.538 RESID 3 (A): H 8.183 8.183 8.170 0.013 RESID 4 (R): N 120.165 120.165 120.116 0.049 RESID 4 (R): HA 4.256 4.256 4.533 -0.277 RESID 4 (R): CA 55.965 55.965 55.667 0.298 RESID 4 (R): CB 30.961 30.961 32.059 -1.098 RESID 4 (R): H 8.429 8.429 8.111 0.318 RESID 5 (A): N 125.165 125.165 125.362 -0.197 RESID 5 (A): HA 4.282 4.282 4.587 -0.305 RESID 5 (A): CA 52.371 52.371 51.847 0.524 RESID 5 (A): CB 19.672 19.672 19.806 -0.134 RESID 5 (A): H 8.370 8.370 8.390 -0.020 RESID 6 (S): N 114.540 114.540 113.972 0.568 RESID 6 (S): HA 4.479 4.479 4.554 -0.075 RESID 6 (S): CA 57.804 57.804 58.025 -0.221 RESID 6 (S): CB 64.034 64.034 64.441 -0.407 RESID 6 (S): H 8.134 8.134 7.960 0.174 RESID 7 (V): N 121.415 121.415 121.155 0.260 RESID 7 (V): HA 3.617 3.617 4.084 -0.467 RESID 7 (V): CA 65.711 65.711 63.411 2.300 RESID 7 (V): CB 31.936 31.936 31.942 -0.006 RESID 7 (V): H 8.119 8.119 8.309 -0.190 RESID 8 (L): N 115.478 115.478 118.901 -3.423 RESID 8 (L): HA 4.914 4.914 4.949 -0.035 RESID 8 (L): CA 52.475 52.475 53.075 -0.600 RESID 8 (L): CB 44.314 44.314 43.356 0.958 RESID 8 (L): H 7.382 7.382 7.754 -0.372 RESID 9 (S): N 118.290 118.290 120.129 -1.839 RESID 9 (S): HA 4.606 4.606 4.551 0.055 RESID 9 (S): CA 57.197 57.197 57.492 -0.295 RESID 9 (S): CB 65.426 65.426 65.060 0.366 RESID 9 (S): H 9.166 9.166 8.861 0.305 RESID 10 (G): N 109.228 109.228 109.235 -0.007 RESID 10 (G): CA 47.674 47.674 47.118 0.556 RESID 10 (G): H 8.959 8.959 8.733 0.226 RESID 11 (G): N 111.102 111.102 109.924 1.178 RESID 11 (G): CA 46.661 46.661 46.503 0.158 RESID 11 (G): H 8.782 8.782 7.776 1.006 RESID 12 (E): N 120.165 120.165 122.308 -2.143 RESID 12 (E): HA 3.950 3.950 3.994 -0.044 RESID 12 (E): CA 59.096 59.096 58.877 0.219 RESID 12 (E): CB 31.290 31.290 29.375 1.915 RESID 12 (E): H 7.751 7.751 7.504 0.247 RESID 13 (L): N 121.415 121.415 121.352 0.063 RESID 13 (L): HA 4.108 4.108 4.130 -0.022 RESID 13 (L): CA 58.062 58.062 57.794 0.268 RESID 13 (L): CB 40.936 40.936 41.125 -0.189 RESID 13 (L): H 8.340 8.340 8.649 -0.309 RESID 14 (D): N 116.415 116.415 119.850 -3.435 RESID 14 (D): HA 4.393 4.393 4.314 0.079 RESID 14 (D): CA 57.136 57.136 58.072 -0.936 RESID 14 (D): CB 41.086 41.086 40.887 0.199 RESID 14 (D): H 7.574 7.574 8.060 -0.486 RESID 15 (K): N 115.478 115.478 118.989 -3.511 RESID 15 (K): HA 4.046 4.046 4.157 -0.111 RESID 15 (K): CA 58.402 58.402 58.435 -0.033 RESID 15 (K): CB 32.359 32.359 32.045 0.314 RESID 15 (K): H 7.117 7.117 7.653 -0.536 RESID 16 (W): N 121.693 121.693 121.737 -0.044 RESID 16 (W): HA 4.025 4.025 4.157 -0.132 RESID 16 (W): CA 60.286 60.286 60.703 -0.417 RESID 16 (W): CB 31.113 31.113 29.349 1.764 RESID 16 (W): H 8.646 8.646 8.513 0.133 RESID 17 (E): N 127.710 127.710 115.901 11.809 RESID 17 (E): HA 4.691 4.691 4.359 0.332 RESID 17 (E): CA 56.769 56.769 58.562 -1.793 RESID 17 (E): CB 29.745 29.745 29.584 0.161 RESID 17 (E): H 7.571 7.571 8.195 -0.624 RESID 18 (K): N 115.790 115.790 118.513 -2.723 RESID 18 (K): HA 4.497 4.497 4.208 0.289 RESID 18 (K): CA 55.569 55.569 57.034 -1.465 RESID 18 (K): CB 33.939 33.939 33.058 0.881 RESID 18 (K): H 7.456 7.456 7.320 0.136 RESID 19 (I): N 124.228 124.228 121.367 2.861 RESID 19 (I): HA 3.557 3.557 3.966 -0.409 RESID 19 (I): CA 63.120 63.120 63.595 -0.475 RESID 19 (I): CB 38.182 38.182 37.608 0.574 RESID 19 (I): H 7.633 7.633 8.157 -0.524 RESID 20 (R): N 125.790 125.790 125.136 0.654 RESID 20 (R): HA 4.428 4.428 4.483 -0.055 RESID 20 (R): CA 56.495 56.495 54.785 1.710 RESID 20 (R): CB 31.537 31.537 31.825 -0.288 RESID 20 (R): H 8.031 8.031 8.759 -0.728 RESID 21 (L): N 120.165 120.165 121.411 -1.246 RESID 21 (L): HA 3.431 3.431 3.778 -0.347 RESID 21 (L): CA 58.235 58.235 57.206 1.029 RESID 21 (L): CB 41.554 41.554 41.689 -0.135 RESID 21 (L): H 7.810 7.810 8.447 -0.637 RESID 22 (R): N 119.540 119.540 115.574 3.966 RESID 22 (R): HA 4.845 4.845 4.680 0.165 RESID 22 (R): CA 52.844 52.844 53.199 -0.355 RESID 22 (R): CB 31.617 31.617 32.491 -0.874 RESID 22 (R): H 8.974 8.974 7.371 1.603 RESID 23 (P): HA 4.360 4.360 4.377 -0.017 RESID 23 (P): CA 63.436 63.436 64.410 -0.974 RESID 23 (P): CB 31.565 31.565 32.096 -0.531 RESID 24 (G): N 112.665 112.665 106.247 6.418 RESID 24 (G): CA 45.805 45.805 44.125 1.680 RESID 24 (G): H 9.138 9.138 7.777 1.361 RESID 25 (G): N 107.978 107.978 107.704 0.274 RESID 25 (G): CA 44.572 44.572 44.325 0.247 RESID 25 (G): H 8.134 8.134 7.362 0.772 RESID 26 (K): N 117.665 117.665 118.595 -0.930 RESID 26 (K): HA 4.264 4.264 4.499 -0.235 RESID 26 (K): CA 56.853 56.853 56.176 0.677 RESID 26 (K): CB 34.056 34.056 32.509 1.547 RESID 26 (K): H 8.665 8.665 8.175 0.490 RESID 27 (K): N 117.925 117.925 119.028 -1.103 RESID 27 (K): HA 4.311 4.311 4.539 -0.228 RESID 27 (K): CA 57.211 57.211 55.216 1.995 RESID 27 (K): CB 33.878 33.878 35.305 -1.427 RESID 27 (K): H 7.817 7.817 7.717 0.100 RESID 28 (Q): N 122.978 122.978 118.655 4.323 RESID 28 (Q): HA 4.816 4.816 4.378 0.438 RESID 28 (Q): CA 54.473 54.473 54.660 -0.187 RESID 28 (Q): CB 34.054 34.054 30.500 3.554 RESID 28 (Q): H 8.458 8.458 8.309 0.149 RESID 29 (Y): N 119.540 119.540 119.653 -0.113 RESID 29 (Y): HA 3.732 3.732 4.458 -0.726 RESID 29 (Y): CA 61.010 61.010 59.036 1.974 RESID 29 (Y): CB 37.216 37.216 39.374 -2.158 RESID 29 (Y): H 7.824 7.824 8.682 -0.858 RESID 30 (K): N 117.978 117.978 120.711 -2.733 RESID 30 (K): HA 5.216 5.216 4.899 0.317 RESID 30 (K): CA 54.065 54.065 55.027 -0.962 RESID 30 (K): CB 38.588 38.588 36.038 2.550 RESID 30 (K): H 10.610 10.610 9.244 1.366 RESID 31 (L): N 128.602 128.602 125.176 3.426 RESID 31 (L): HA 4.181 4.181 4.103 0.078 RESID 31 (L): CA 59.234 59.234 57.929 1.305 RESID 31 (L): CB 41.002 41.002 41.197 -0.195 RESID 31 (L): H 9.991 9.991 8.939 1.052 RESID 32 (K): N 115.165 115.165 119.155 -3.990 RESID 32 (K): HA 4.145 4.145 3.942 0.203 RESID 32 (K): CA 59.097 59.097 59.551 -0.454 RESID 32 (K): CB 31.559 31.559 31.969 -0.410 RESID 32 (K): H 8.399 8.399 8.656 -0.257 RESID 33 (H): N 119.540 119.540 117.005 2.535 RESID 33 (H): HA 4.604 4.604 4.657 -0.053 RESID 33 (H): CA 62.891 62.891 59.531 3.360 RESID 33 (H): CB 32.784 32.784 30.410 2.374 RESID 33 (H): H 8.193 8.193 7.847 0.346 RESID 34 (I): N 119.540 119.540 120.702 -1.162 RESID 34 (I): HA 3.794 3.794 3.881 -0.088 RESID 34 (I): CA 63.848 63.848 64.751 -0.903 RESID 34 (I): CB 36.979 36.979 37.685 -0.706 RESID 34 (I): H 7.898 7.898 7.485 0.413 RESID 35 (V): N 122.040 122.040 119.566 2.474 RESID 35 (V): HA 3.612 3.612 3.803 -0.191 RESID 35 (V): CA 66.746 66.746 66.885 -0.139 RESID 35 (V): CB 32.142 32.142 31.638 0.504 RESID 35 (V): H 7.706 7.706 8.521 -0.815 RESID 36 (W): N 119.986 119.986 122.009 -2.023 RESID 36 (W): HA 4.233 4.233 4.243 -0.010 RESID 36 (W): CA 62.110 62.110 61.635 0.475 RESID 36 (W): CB 28.412 28.412 29.353 -0.941 RESID 36 (W): H 8.452 8.452 7.981 0.471 RESID 37 (A): N 120.478 120.478 119.144 1.334 RESID 37 (A): HA 3.392 3.392 3.996 -0.604 RESID 37 (A): CA 55.137 55.137 54.349 0.788 RESID 37 (A): CB 17.430 17.430 18.284 -0.854 RESID 37 (A): H 8.311 8.311 7.931 0.380 RESID 38 (S): N 111.415 111.415 116.474 -5.059 RESID 38 (S): HA 3.906 3.906 4.154 -0.248 RESID 38 (S): CA 62.801 62.801 61.627 1.175 RESID 38 (S): CB 62.829 62.829 63.232 -0.403 RESID 38 (S): H 8.259 8.259 7.905 0.354 RESID 39 (R): N 119.852 119.852 120.234 -0.382 RESID 39 (R): HA 4.146 4.146 4.080 0.066 RESID 39 (R): CA 58.410 58.410 58.281 0.129 RESID 39 (R): CB 30.008 30.008 30.087 -0.079 RESID 39 (R): H 7.559 7.559 8.001 -0.442 RESID 40 (E): N 121.102 121.102 119.061 2.041 RESID 40 (E): HA 3.787 3.787 3.951 -0.164 RESID 40 (E): CA 58.281 58.281 57.935 0.346 RESID 40 (E): CB 29.674 29.674 29.143 0.531 RESID 40 (E): H 8.222 8.222 7.417 0.805 RESID 41 (L): N 117.040 117.040 120.791 -3.751 RESID 41 (L): HA 3.960 3.960 4.166 -0.206 RESID 41 (L): CA 58.297 58.297 57.882 0.415 RESID 41 (L): CB 40.180 40.180 41.962 -1.782 RESID 41 (L): H 8.016 8.016 7.564 0.452 RESID 42 (E): N 117.352 117.352 118.252 -0.900 RESID 42 (E): HA 4.127 4.127 4.039 0.088 RESID 42 (E): CA 59.571 59.571 59.355 0.216 RESID 42 (E): CB 29.665 29.665 29.094 0.571 RESID 42 (E): H 7.559 7.559 7.595 -0.036 RESID 43 (R): N 119.540 119.540 118.109 1.431 RESID 43 (R): HA 4.027 4.027 4.016 0.011 RESID 43 (R): CA 58.601 58.601 58.117 0.484 RESID 43 (R): CB 29.665 29.665 30.062 -0.397 RESID 43 (R): H 7.647 7.647 7.496 0.151 RESID 44 (F): N 117.665 117.665 118.229 -0.564 RESID 44 (F): HA 4.616 4.616 4.633 -0.017 RESID 44 (F): CA 57.425 57.425 56.636 0.789 RESID 44 (F): CB 39.154 39.154 38.045 1.109 RESID 44 (F): H 7.529 7.529 7.590 -0.061 RESID 45 (A): N 118.915 118.915 119.217 -0.302 RESID 45 (A): HA 4.015 4.015 3.929 0.086 RESID 45 (A): CA 53.414 53.414 53.297 0.117 RESID 45 (A): CB 16.281 16.281 16.900 -0.619 RESID 45 (A): H 7.928 7.928 7.676 0.252 RESID 46 (V): N 119.540 119.540 118.574 0.966 RESID 46 (V): HA 4.095 4.095 4.162 -0.067 RESID 46 (V): CA 60.789 60.789 61.019 -0.230 RESID 46 (V): CB 33.420 33.420 33.303 0.117 RESID 46 (V): H 7.765 7.765 7.633 0.132 RESID 47 (N): N 125.790 125.790 127.131 -1.341 RESID 47 (N): HA 4.646 4.646 4.736 -0.090 RESID 47 (N): CA 50.997 50.997 52.240 -1.244 RESID 47 (N): CB 39.086 39.086 38.226 0.860 RESID 47 (N): H 8.399 8.399 8.866 -0.467 RESID 48 (P): HA 4.222 4.222 4.419 -0.197 RESID 48 (P): CA 64.314 64.314 64.643 -0.329 RESID 48 (P): CB 31.740 31.740 31.889 -0.148 RESID 49 (G): N 108.290 108.290 107.600 0.690 RESID 49 (G): CA 46.530 46.530 46.192 0.338 RESID 49 (G): H 8.620 8.620 8.618 0.002 RESID 50 (L): N 121.728 121.728 121.082 0.646 RESID 50 (L): HA 4.137 4.137 4.194 -0.057 RESID 50 (L): CA 57.299 57.299 56.002 1.297 RESID 50 (L): CB 41.563 41.563 41.866 -0.303 RESID 50 (L): H 7.765 7.765 7.501 0.264 RESID 51 (L): N 112.040 112.040 118.562 -6.522 RESID 51 (L): HA 4.226 4.226 4.167 0.059 RESID 51 (L): CA 56.507 56.507 57.050 -0.543 RESID 51 (L): CB 42.490 42.490 42.051 0.439 RESID 51 (L): H 7.412 7.412 7.594 -0.182 RESID 52 (E): N 114.540 114.540 113.830 0.710 RESID 52 (E): HA 4.055 4.055 4.376 -0.321 RESID 52 (E): CA 58.384 58.384 55.363 3.021 RESID 52 (E): CB 31.058 31.058 29.045 2.013 RESID 52 (E): H 7.500 7.500 7.635 -0.135 RESID 53 (T): N 122.978 122.978 110.437 12.541 RESID 53 (T): HA 4.402 4.402 4.541 -0.139 RESID 53 (T): CA 58.306 58.306 59.462 -1.156 RESID 53 (T): CB 73.222 73.222 71.492 1.730 RESID 53 (T): H 7.235 7.235 7.446 -0.211 RESID 54 (S): N 119.228 119.228 121.660 -2.432 RESID 54 (S): HA 4.043 4.043 4.218 -0.175 RESID 54 (S): CA 62.657 62.657 61.325 1.333 RESID 54 (S): CB 62.562 62.562 62.788 -0.226 RESID 54 (S): H 9.313 9.313 8.857 0.456 RESID 55 (E): N 121.233 121.233 120.521 0.712 RESID 55 (E): HA 4.069 4.069 4.392 -0.323 RESID 55 (E): CA 59.675 59.675 58.074 1.601 RESID 55 (E): CB 28.999 28.999 29.607 -0.608 RESID 55 (E): H 8.975 8.975 8.398 0.577 RESID 56 (G): N 110.790 110.790 109.059 1.731 RESID 56 (G): CA 47.866 47.866 47.273 0.593 RESID 56 (G): H 8.517 8.517 8.258 0.259 RESID 57 (C): N 118.602 118.602 119.417 -0.815 RESID 57 (C): HA 4.024 4.024 4.128 -0.104 RESID 57 (C): CA 64.602 64.602 63.732 0.870 RESID 57 (C): CB 47.795 47.795 27.380 20.415 RESID 57 (C): H 8.134 8.134 8.149 -0.015 RESID 58 (R): N 119.540 119.540 119.942 -0.402 RESID 58 (R): HA 3.550 3.550 3.632 -0.082 RESID 58 (R): CA 59.707 59.707 59.167 0.540 RESID 58 (R): CB 29.449 29.449 29.860 -0.411 RESID 58 (R): H 8.488 8.488 7.855 0.633 RESID 59 (Q): N 119.852 119.852 119.282 0.570 RESID 59 (Q): HA 4.052 4.052 4.115 -0.063 RESID 59 (Q): CA 59.400 59.400 58.545 0.855 RESID 59 (Q): CB 28.234 28.234 28.619 -0.385 RESID 59 (Q): H 8.016 8.016 7.569 0.447 RESID 60 (I): N 120.790 120.790 119.884 0.906 RESID 60 (I): HA 3.612 3.612 3.691 -0.079 RESID 60 (I): CA 65.651 65.651 65.332 0.319 RESID 60 (I): CB 37.850 37.850 37.969 -0.119 RESID 60 (I): H 8.163 8.163 8.180 -0.017 RESID 61 (L): N 118.915 118.915 117.867 1.048 RESID 61 (L): HA 3.895 3.895 4.167 -0.272 RESID 61 (L): CA 58.654 58.654 57.252 1.402 RESID 61 (L): CB 40.776 40.776 41.294 -0.518 RESID 61 (L): H 8.370 8.370 7.751 0.619 RESID 62 (G): N 104.332 104.332 106.252 -1.920 RESID 62 (G): CA 47.184 47.184 46.629 0.555 RESID 62 (G): H 7.883 7.883 7.924 -0.041 RESID 63 (Q): N 119.852 119.852 118.865 0.987 RESID 63 (Q): HA 4.148 4.148 4.246 -0.098 RESID 63 (Q): CA 57.873 57.873 57.816 0.057 RESID 63 (Q): CB 29.115 29.115 29.719 -0.604 RESID 63 (Q): H 7.795 7.795 7.467 0.328 RESID 64 (L): N 117.040 117.040 118.808 -1.768 RESID 64 (L): HA 4.258 4.258 4.117 0.141 RESID 64 (L): CA 56.183 56.183 56.226 -0.043 RESID 64 (L): CB 44.198 44.198 41.844 2.354 RESID 64 (L): H 8.252 8.252 7.332 0.920 RESID 65 (Q): N 118.915 118.915 118.298 0.617 RESID 65 (Q): HA 3.779 3.779 3.822 -0.043 RESID 65 (Q): CA 61.547 61.547 59.584 1.963 RESID 65 (Q): CB 25.864 25.864 27.831 -1.967 RESID 65 (Q): H 8.104 8.104 8.039 0.065 RESID 66 (P): HA 4.383 4.383 4.303 0.080 RESID 66 (P): CA 65.917 65.917 64.604 1.313 RESID 66 (P): CB 31.099 31.099 31.304 -0.205 RESID 67 (S): N 111.415 111.415 113.014 -1.599 RESID 67 (S): HA 4.493 4.493 4.602 -0.109 RESID 67 (S): CA 59.696 59.696 57.883 1.813 RESID 67 (S): CB 64.031 64.031 62.913 1.118 RESID 67 (S): H 7.824 7.824 7.631 0.193 RESID 68 (L): N 121.102 121.102 122.167 -1.065 RESID 68 (L): HA 3.816 3.816 3.930 -0.114 RESID 68 (L): CA 57.948 57.948 57.796 0.152 RESID 68 (L): CB 41.769 41.769 41.895 -0.126 RESID 68 (L): H 7.647 7.647 7.285 0.362 RESID 69 (Q): N 116.415 116.415 118.196 -1.781 RESID 69 (Q): HA 4.069 4.069 4.163 -0.094 RESID 69 (Q): CA 58.470 58.470 57.706 0.764 RESID 69 (Q): CB 28.428 28.428 29.093 -0.665 RESID 69 (Q): H 8.060 8.060 8.464 -0.404 RESID 70 (T): N 106.728 106.728 113.496 -6.768 RESID 70 (T): HA 4.481 4.481 4.461 0.020 RESID 70 (T): CA 61.291 61.291 61.902 -0.611 RESID 70 (T): CB 69.415 69.415 68.692 0.723 RESID 70 (T): H 7.515 7.515 7.984 -0.469 RESID 71 (G): N 109.540 109.540 109.697 -0.157 RESID 71 (G): CA 45.553 45.553 43.791 1.762 RESID 71 (G): H 7.692 7.692 7.347 0.345 RESID 72 (S): N 114.540 114.540 116.327 -1.787 RESID 72 (S): HA 4.625 4.625 4.655 -0.030 RESID 72 (S): CA 57.319 57.319 57.597 -0.278 RESID 72 (S): CB 64.599 64.599 65.231 -0.632 RESID 72 (S): H 8.045 8.045 8.102 -0.057 RESID 73 (E): N 124.228 124.228 120.209 4.019 RESID 73 (E): HA 4.087 4.087 4.049 0.038 RESID 73 (E): CA 59.380 59.380 59.302 0.078 RESID 73 (E): CB 29.302 29.302 29.307 -0.005 RESID 73 (E): H 9.092 9.092 8.933 0.159 RESID 74 (E): N 120.165 120.165 119.942 0.223 RESID 74 (E): HA 4.258 4.258 4.427 -0.169 RESID 74 (E): CA 60.306 60.306 59.291 1.015 RESID 74 (E): CB 29.462 29.462 29.876 -0.414 RESID 74 (E): H 8.665 8.665 7.847 0.818 RESID 75 (L): N 121.415 121.415 120.713 0.702 RESID 75 (L): HA 4.183 4.183 4.034 0.149 RESID 75 (L): CA 57.932 57.932 57.742 0.189 RESID 75 (L): CB 41.178 41.178 41.946 -0.768 RESID 75 (L): H 7.765 7.765 7.851 -0.086 RESID 76 (R): N 119.228 119.228 119.397 -0.169 RESID 76 (R): HA 3.933 3.933 3.976 -0.043 RESID 76 (R): CA 59.682 59.682 59.783 -0.101 RESID 76 (R): CB 29.197 29.197 30.096 -0.899 RESID 76 (R): H 7.868 7.868 8.047 -0.179 RESID 77 (S): N 114.228 114.228 116.184 -1.956 RESID 77 (S): HA 4.263 4.263 4.176 0.087 RESID 77 (S): CA 62.668 62.668 62.220 0.448 RESID 77 (S): CB 62.849 62.849 63.059 -0.210 RESID 77 (S): H 8.576 8.576 8.016 0.560 RESID 78 (L): N 125.790 125.790 123.209 2.581 RESID 78 (L): HA 4.421 4.421 4.298 0.123 RESID 78 (L): CA 58.962 58.962 58.000 0.962 RESID 78 (L): CB 41.918 41.918 41.233 0.685 RESID 78 (L): H 8.458 8.458 8.034 0.424 RESID 79 (Y): N 119.852 119.852 119.348 0.504 RESID 79 (Y): HA 3.661 3.661 4.093 -0.432 RESID 79 (Y): CA 62.802 62.802 61.661 1.141 RESID 79 (Y): CB 39.194 39.194 38.289 0.905 RESID 79 (Y): H 8.694 8.694 8.275 0.419 RESID 80 (N): N 117.040 117.040 117.409 -0.369 RESID 80 (N): HA 4.284 4.284 4.500 -0.216 RESID 80 (N): CA 55.787 55.787 56.383 -0.597 RESID 80 (N): CB 37.839 37.839 38.208 -0.369 RESID 80 (N): H 8.871 8.871 7.851 1.020 RESID 81 (T): N 115.790 115.790 118.126 -2.336 RESID 81 (T): HA 3.945 3.945 4.268 -0.323 RESID 81 (T): CA 67.855 67.855 66.986 0.870 RESID 81 (T): CB 69.140 69.140 68.746 0.394 RESID 81 (T): H 8.119 8.119 8.259 -0.140 RESID 82 (I): N 121.102 121.102 120.317 0.785 RESID 82 (I): HA 3.668 3.668 3.803 -0.135 RESID 82 (I): CA 64.520 64.520 65.176 -0.656 RESID 82 (I): CB 36.486 36.486 37.072 -0.586 RESID 82 (I): H 8.090 8.090 8.753 -0.663 RESID 83 (A): N 125.165 125.165 123.623 1.542 RESID 83 (A): HA 3.891 3.891 3.992 -0.101 RESID 83 (A): CA 55.855 55.855 55.152 0.703 RESID 83 (A): CB 17.841 17.841 17.982 -0.141 RESID 83 (A): H 8.782 8.782 7.307 1.475 RESID 84 (V): N 117.665 117.665 119.439 -1.774 RESID 84 (V): HA 3.328 3.328 3.523 -0.195 RESID 84 (V): CA 67.465 67.465 66.643 0.822 RESID 84 (V): CB 30.695 30.695 31.320 -0.625 RESID 84 (V): H 7.795 7.795 7.729 0.066 RESID 85 (L): N 122.040 122.040 120.218 1.822 RESID 85 (L): HA 3.815 3.815 3.916 -0.101 RESID 85 (L): CA 58.310 58.310 58.346 -0.036 RESID 85 (L): CB 42.148 42.148 41.797 0.351 RESID 85 (L): H 8.163 8.163 8.202 -0.039 RESID 86 (Y): N 118.915 118.915 120.521 -1.606 RESID 86 (Y): HA 3.912 3.912 4.109 -0.197 RESID 86 (Y): CA 62.818 62.818 61.730 1.089 RESID 86 (Y): CB 38.287 38.287 37.900 0.387 RESID 86 (Y): H 9.062 9.062 7.924 1.138 RESID 87 (C): N 116.102 116.102 117.010 -0.908 RESID 87 (C): HA 3.794 3.794 3.793 0.001 RESID 87 (C): CA 65.966 65.966 63.840 2.126 RESID 87 (C): CB 46.557 46.557 26.154 20.403 RESID 87 (C): H 7.515 7.515 8.618 -1.103 RESID 88 (V): N 119.978 119.978 120.124 -0.146 RESID 88 (V): HA 3.878 3.878 3.935 -0.057 RESID 88 (V): CA 66.421 66.421 66.150 0.271 RESID 88 (V): CB 31.587 31.587 31.213 0.374 RESID 88 (V): H 8.429 8.429 7.373 1.056 RESID 89 (H): N 118.915 118.915 116.621 2.294 RESID 89 (H): HA 4.875 4.875 4.599 0.276 RESID 89 (H): CA 57.120 57.120 57.656 -0.536 RESID 89 (H): CB 29.083 29.083 29.399 -0.316 RESID 89 (H): H 8.797 8.797 7.775 1.022 RESID 90 (Q): N 116.728 116.728 118.504 -1.776 RESID 90 (Q): HA 4.385 4.385 4.163 0.222 RESID 90 (Q): CA 55.289 55.289 58.140 -2.851 RESID 90 (Q): CB 30.952 30.952 29.940 1.012 RESID 90 (Q): H 7.986 7.986 7.917 0.069 RESID 91 (R): N 115.165 115.165 116.254 -1.089 RESID 91 (R): HA 4.013 4.013 4.393 -0.380 RESID 91 (R): CA 57.183 57.183 55.937 1.246 RESID 91 (R): CB 26.049 26.049 31.419 -5.370 RESID 91 (R): H 7.883 7.883 7.857 0.026 RESID 92 (I): N 120.087 120.087 120.615 -0.528 RESID 92 (I): HA 3.985 3.985 4.275 -0.290 RESID 92 (I): CA 60.656 60.656 60.723 -0.067 RESID 92 (I): CB 38.930 38.930 41.314 -2.384 RESID 92 (I): H 8.335 8.335 8.326 0.009 RESID 93 (D): N 129.228 129.228 124.125 5.103 RESID 93 (D): HA 4.485 4.485 4.890 -0.405 RESID 93 (D): CA 55.043 55.043 53.342 1.701 RESID 93 (D): CB 40.396 40.396 40.877 -0.481 RESID 93 (D): H 8.620 8.620 8.526 0.094 RESID 94 (V): N 115.790 115.790 117.784 -1.994 RESID 94 (V): HA 4.633 4.633 3.862 0.771 RESID 94 (V): CA 59.120 59.120 62.152 -3.032 RESID 94 (V): CB 35.512 35.512 32.252 3.260 RESID 94 (V): H 7.751 7.751 7.894 -0.143 RESID 95 (K): N 118.915 118.915 117.900 1.015 RESID 95 (K): HA 4.393 4.393 4.555 -0.162 RESID 95 (K): CA 56.671 56.671 56.803 -0.132 RESID 95 (K): CB 34.008 34.008 33.982 0.026 RESID 95 (K): H 9.239 9.239 8.429 0.810 RESID 96 (D): N 112.040 112.040 116.278 -4.238 RESID 96 (D): HA 5.562 5.562 5.620 -0.058 RESID 96 (D): CA 52.829 52.829 52.432 0.397 RESID 96 (D): CB 44.604 44.604 43.458 1.146 RESID 96 (D): H 7.412 7.412 7.706 -0.294 RESID 97 (T): N 109.540 109.540 115.069 -5.529 RESID 97 (T): HA 3.661 3.661 4.008 -0.347 RESID 97 (T): CA 65.947 65.947 67.163 -1.216 RESID 97 (T): CB 70.285 70.285 68.976 1.309 RESID 97 (T): H 7.250 7.250 8.240 -0.990 RESID 98 (K): N 121.102 121.102 121.553 -0.451 RESID 98 (K): HA 3.945 3.945 3.970 -0.025 RESID 98 (K): CA 59.628 59.628 59.915 -0.287 RESID 98 (K): CB 31.927 31.927 32.108 -0.181 RESID 98 (K): H 7.868 7.868 8.414 -0.546 RESID 99 (E): N 119.228 119.228 119.226 0.002 RESID 99 (E): HA 4.077 4.077 4.145 -0.068 RESID 99 (E): CA 59.795 59.795 59.114 0.681 RESID 99 (E): CB 30.246 30.246 29.730 0.516 RESID 99 (E): H 8.384 8.384 8.447 -0.063 RESID 100 (A): N 118.915 118.915 122.713 -3.798 RESID 100 (A): HA 4.386 4.386 4.098 0.288 RESID 100 (A): CA 55.396 55.396 55.066 0.330 RESID 100 (A): CB 19.759 19.759 18.456 1.302 RESID 100 (A): H 7.382 7.382 7.708 -0.326 RESID 101 (L): N 117.978 117.978 117.677 0.301 RESID 101 (L): HA 4.020 4.020 3.992 0.028 RESID 101 (L): CA 57.975 57.975 57.359 0.616 RESID 101 (L): CB 41.493 41.493 41.925 -0.432 RESID 101 (L): H 8.119 8.119 7.778 0.341 RESID 102 (D): N 120.478 120.478 119.874 0.604 RESID 102 (D): HA 4.367 4.367 4.340 0.027 RESID 102 (D): CA 57.352 57.352 57.679 -0.327 RESID 102 (D): CB 39.722 39.722 40.801 -1.079 RESID 102 (D): H 8.679 8.679 7.730 0.949 RESID 103 (K): N 120.165 120.165 118.989 1.176 RESID 103 (K): HA 4.164 4.164 4.091 0.073 RESID 103 (K): CA 58.364 58.364 59.694 -1.329 RESID 103 (K): CB 31.532 31.532 32.614 -1.082 RESID 103 (K): H 8.207 8.207 8.032 0.175 RESID 104 (I): N 119.852 119.852 119.265 0.587 RESID 104 (I): HA 3.810 3.810 3.884 -0.074 RESID 104 (I): CA 64.608 64.608 64.723 -0.115 RESID 104 (I): CB 37.434 37.434 38.084 -0.650 RESID 104 (I): H 8.163 8.163 7.502 0.661 RESID 105 (E): N 121.415 121.415 119.977 1.438 RESID 105 (E): HA 4.035 4.035 4.022 0.013 RESID 105 (E): CA 59.634 59.634 59.826 -0.192 RESID 105 (E): CB 32.756 32.756 29.438 3.318 RESID 105 (E): H 8.001 8.001 8.274 -0.273 RESID 106 (E): N 119.228 119.228 119.612 -0.384 RESID 106 (E): HA 4.090 4.090 3.995 0.095 RESID 106 (E): CA 59.267 59.267 59.776 -0.509 RESID 106 (E): CB 29.597 29.597 29.605 -0.008 RESID 106 (E): H 8.031 8.031 8.236 -0.205 RESID 107 (E): N 118.915 118.915 117.729 1.186 RESID 107 (E): HA 4.073 4.073 4.041 0.032 RESID 107 (E): CA 59.341 59.341 59.145 0.196 RESID 107 (E): CB 29.870 29.870 29.696 0.174 RESID 107 (E): H 8.016 8.016 7.678 0.338 RESID 108 (Q): N 118.290 118.290 118.145 0.145 RESID 108 (Q): HA 4.147 4.147 4.207 -0.060 RESID 108 (Q): CA 58.407 58.407 57.734 0.673 RESID 108 (Q): CB 28.845 28.845 28.794 0.051 RESID 108 (Q): H 8.252 8.252 7.503 0.749 RESID 109 (N): N 118.290 118.290 120.261 -1.971 RESID 109 (N): HA 4.617 4.617 4.342 0.275 RESID 109 (N): CA 54.882 54.882 56.775 -1.893 RESID 109 (N): CB 38.525 38.525 38.388 0.137 RESID 109 (N): H 8.252 8.252 8.173 0.079 RESID 110 (K): N 120.478 120.478 118.835 1.643 RESID 110 (K): HA 4.230 4.230 4.031 0.199 RESID 110 (K): CA 58.311 58.311 59.587 -1.276 RESID 110 (K): CB 32.691 32.691 32.218 0.473 RESID 110 (K): H 8.031 8.031 7.698 0.333 RESID 111 (S): N 114.540 114.540 114.498 0.042 RESID 111 (S): HA 4.368 4.368 4.312 0.056 RESID 111 (S): CA 59.764 59.764 61.014 -1.250 RESID 111 (S): CB 63.442 63.442 62.963 0.479 RESID 111 (S): H 8.031 8.031 7.887 0.144 RESID 112 (K): N 122.040 122.040 122.723 -0.683 RESID 112 (K): HA 4.245 4.245 4.011 0.234 RESID 112 (K): CA 57.329 57.329 59.479 -2.150 RESID 112 (K): CB 32.775 32.775 32.558 0.217 RESID 112 (K): H 7.957 7.957 7.946 0.011 RESID 113 (K): N 120.790 120.790 117.204 3.586 RESID 113 (K): HA 4.150 4.150 4.040 0.110 RESID 113 (K): CA 59.134 59.134 58.859 0.275 RESID 113 (K): CB 32.766 32.766 31.908 0.858 RESID 113 (K): H 8.016 8.016 7.838 0.178 RESID 114 (K): N 121.728 121.728 117.744 3.984 RESID 114 (K): HA 4.263 4.263 4.170 0.093 RESID 114 (K): CA 57.185 57.185 58.534 -1.349 RESID 114 (K): CB 32.857 32.857 32.691 0.166 RESID 114 (K): H 8.119 8.119 7.693 0.426 RESID 115 (A): N 124.228 124.228 120.628 3.600 RESID 115 (A): HA 4.268 4.268 4.202 0.066 RESID 115 (A): CA 53.035 53.035 54.093 -1.058 RESID 115 (A): CB 19.038 19.038 18.715 0.324 RESID 115 (A): H 8.178 8.178 7.498 0.680 RESID 116 (Q): N 119.228 119.228 116.731 2.497 RESID 116 (Q): HA 4.248 4.248 4.439 -0.191 RESID 116 (Q): CA 56.549 56.549 55.584 0.965 RESID 116 (Q): H 8.237 8.237 7.729 0.508 RESID 117 (Q): N 120.478 120.478 119.057 1.421 RESID 117 (Q): HA 4.269 4.269 4.152 0.117 RESID 117 (Q): CA 56.324 56.324 57.861 -1.538 RESID 117 (Q): CB 29.606 29.606 28.851 0.756 RESID 117 (Q): H 8.266 8.266 7.870 0.396 RESID 118 (A): N 124.852 124.852 121.322 3.530 RESID 118 (A): HA 4.276 4.276 4.286 -0.010 RESID 118 (A): CA 52.837 52.837 53.601 -0.764 RESID 118 (A): CB 19.062 19.062 18.842 0.220 RESID 118 (A): H 8.266 8.266 8.162 0.104 RESID 119 (A): N 122.978 122.978 120.235 2.743 RESID 119 (A): HA 4.294 4.294 4.398 -0.104 RESID 119 (A): CA 52.637 52.637 51.864 0.773 RESID 119 (A): CB 19.201 19.201 16.824 2.377 RESID 119 (A): H 8.163 8.163 8.165 -0.002 RESID 120 (A): N 122.665 122.665 122.588 0.077 RESID 120 (A): HA 4.277 4.277 4.473 -0.196 RESID 120 (A): CA 52.736 52.736 52.249 0.487 RESID 120 (A): CB 19.167 19.167 20.183 -1.016 RESID 120 (A): H 8.163 8.163 7.703 0.460 RESID 121 (D): N 119.228 119.228 120.056 -0.828 RESID 121 (D): HA 4.682 4.682 4.787 -0.105 RESID 121 (D): CA 54.264 54.264 54.227 0.037 RESID 121 (D): CB 41.128 41.128 40.972 0.156 RESID 121 (D): H 8.252 8.252 8.616 -0.364 RESID 122 (T): N 113.602 113.602 111.761 1.841 RESID 122 (T): HA 4.358 4.358 4.578 -0.220 RESID 122 (T): CA 61.971 61.971 60.788 1.183 RESID 122 (T): CB 69.586 69.586 70.780 -1.194 RESID 122 (T): H 8.075 8.075 7.822 0.253 RESID 123 (G): N 110.478 110.478 108.980 1.498 RESID 123 (G): CA 45.603 45.603 44.163 1.440 RESID 123 (G): H 8.414 8.414 8.490 -0.076 RESID 124 (N): N 118.602 118.602 119.715 -1.113 RESID 124 (N): HA 4.608 4.608 4.646 -0.038 RESID 124 (N): CA 54.733 54.733 53.748 0.985 RESID 124 (N): CB 38.538 38.538 37.256 1.282 RESID 124 (N): H 8.266 8.266 8.567 -0.301 RESID 125 (N): N 119.228 119.228 118.364 0.864 RESID 125 (N): HA 4.724 4.724 4.756 -0.032 RESID 125 (N): CA 53.453 53.453 53.285 0.168 RESID 125 (N): CB 38.813 38.813 39.347 -0.534 RESID 125 (N): H 8.443 8.443 7.986 0.457 RESID 126 (S): N 115.790 115.790 115.795 -0.005 RESID 126 (S): HA 4.388 4.388 4.477 -0.089 RESID 126 (S): CA 58.851 58.851 58.618 0.233 RESID 126 (S): CB 63.926 63.926 64.729 -0.803 RESID 126 (S): H 8.266 8.266 8.205 0.061 RESID 127 (Q): N 121.728 121.728 125.731 -4.003 RESID 127 (Q): HA 4.323 4.323 4.792 -0.469 RESID 127 (Q): CA 56.223 56.223 56.131 0.092 RESID 127 (Q): CB 29.168 29.168 29.165 0.003 RESID 127 (Q): H 8.355 8.355 8.559 -0.204 RESID 128 (V): N 119.852 119.852 122.706 -2.854 RESID 128 (V): HA 4.109 4.109 4.284 -0.175 RESID 128 (V): CA 62.665 62.665 61.578 1.087 RESID 128 (V): CB 32.769 32.769 34.300 -1.531 RESID 128 (V): H 7.986 7.986 8.152 -0.166 RESID 129 (S): N 117.978 117.978 123.181 -5.203 RESID 129 (S): HA 4.136 4.136 4.633 -0.497 RESID 129 (S): CA 58.404 58.404 59.818 -1.414 RESID 129 (S): CB 63.755 63.755 63.011 0.744 RESID 129 (S): H 8.252 8.252 8.592 -0.340 RESID 130 (Q): N 121.728 121.728 123.872 -2.144 RESID 130 (Q): HA 4.355 4.355 4.568 -0.213 RESID 130 (Q): CA 56.150 56.150 55.326 0.824 RESID 130 (Q): CB 29.373 29.373 29.534 -0.161 RESID 130 (Q): H 8.355 8.355 8.642 -0.287 RESID 131 (N): N 118.290 118.290 118.831 -0.541 RESID 131 (N): HA 4.632 4.632 4.968 -0.336 RESID 131 (N): CA 53.568 53.568 53.408 0.160 RESID 131 (N): H 8.252 8.252 7.984 0.268 N HA C CA CB H RESID 4 (R): 0.049 -0.277 ----- 0.298 -1.098 0.318 RESID 5 (A): -0.197 -0.305 ----- 0.524 -0.134 -0.020 RESID 6 (S): 0.568 -0.075 ----- -0.221 -0.407 0.174 RESID 7 (V): 0.260 -0.467 ----- 2.300 -0.006 -0.190 RESID 8 (L): -3.423 -0.035 ----- -0.600 0.958 -0.372 RESID 9 (S): -1.839 0.055 ----- -0.295 0.366 0.305 RESID 10 (G): -0.007 ----- ----- 0.556 ----- 0.226 RESID 11 (G): 1.178 ----- ----- 0.158 ----- 1.006 RESID 12 (E): -2.143 -0.044 ----- 0.219 1.915 0.247 RESID 13 (L): 0.063 -0.022 ----- 0.268 -0.189 -0.309 RESID 14 (D): -3.435 0.079 ----- -0.936 0.199 -0.486 RESID 15 (K): -3.511 -0.111 ----- -0.033 0.314 -0.536 RESID 16 (W): -0.044 -0.132 ----- -0.417 1.764 0.133 RESID 17 (E): 11.809 0.332 ----- -1.793 0.161 -0.624 RESID 18 (K): -2.723 0.289 ----- -1.465 0.881 0.136 RESID 19 (I): 2.861 -0.409 ----- -0.475 0.574 -0.524 RESID 20 (R): 0.654 -0.055 ----- 1.710 -0.288 -0.728 RESID 21 (L): -1.246 -0.347 ----- 1.029 -0.135 -0.637 RESID 22 (R): 3.966 0.165 ----- -0.355 -0.874 1.603 RESID 23 (P): ----- -0.017 ----- -0.974 -0.531 ----- RESID 24 (G): 6.418 ----- ----- 1.680 ----- 1.361 RESID 25 (G): 0.274 ----- ----- 0.247 ----- 0.772 RESID 26 (K): -0.930 -0.235 ----- 0.677 1.547 0.490 RESID 27 (K): -1.103 -0.228 ----- 1.995 -1.427 0.100 RESID 28 (Q): 4.323 0.438 ----- -0.187 3.554 0.149 RESID 29 (Y): -0.113 -0.726 ----- 1.974 -2.158 -0.858 RESID 30 (K): -2.733 0.317 ----- -0.962 2.550 1.366 RESID 31 (L): 3.426 0.078 ----- 1.305 -0.195 1.052 RESID 32 (K): -3.990 0.203 ----- -0.454 -0.410 -0.257 RESID 33 (H): 2.535 -0.053 ----- 3.360 2.374 0.346 RESID 34 (I): -1.162 -0.088 ----- -0.903 -0.706 0.413 RESID 35 (V): 2.474 -0.191 ----- -0.139 0.504 -0.815 RESID 36 (W): -2.023 -0.010 ----- 0.475 -0.941 0.471 RESID 37 (A): 1.334 -0.604 ----- 0.788 -0.854 0.380 RESID 38 (S): -5.059 -0.248 ----- 1.175 -0.403 0.354 RESID 39 (R): -0.382 0.066 ----- 0.129 -0.079 -0.442 RESID 40 (E): 2.041 -0.164 ----- 0.346 0.531 0.805 RESID 41 (L): -3.751 -0.206 ----- 0.415 -1.782 0.452 RESID 42 (E): -0.900 0.088 ----- 0.216 0.571 -0.036 RESID 43 (R): 1.431 0.011 ----- 0.484 -0.397 0.151 RESID 44 (F): -0.564 -0.017 ----- 0.789 1.109 -0.061 RESID 45 (A): -0.302 0.086 ----- 0.117 -0.619 0.252 RESID 46 (V): 0.966 -0.067 ----- -0.230 0.117 0.132 RESID 47 (N): -1.341 -0.090 ----- -1.244 0.860 -0.467 RESID 48 (P): ----- -0.197 ----- -0.329 -0.148 ----- RESID 49 (G): 0.690 ----- ----- 0.338 ----- 0.002 RESID 50 (L): 0.646 -0.057 ----- 1.297 -0.303 0.264 RESID 51 (L): -6.522 0.059 ----- -0.543 0.439 -0.182 RESID 52 (E): 0.710 -0.321 ----- 3.021 2.013 -0.135 RESID 53 (T): 12.541 -0.139 ----- -1.156 1.730 -0.211 RESID 54 (S): -2.432 -0.175 ----- 1.333 -0.226 0.456 RESID 55 (E): 0.712 -0.323 ----- 1.601 -0.608 0.577 RESID 56 (G): 1.731 ----- ----- 0.593 ----- 0.259 RESID 57 (C): -0.815 -0.104 ----- 0.870 20.415 -0.015 RESID 58 (R): -0.402 -0.082 ----- 0.540 -0.411 0.633 RESID 59 (Q): 0.570 -0.063 ----- 0.855 -0.385 0.447 RESID 60 (I): 0.906 -0.079 ----- 0.319 -0.119 -0.017 RESID 61 (L): 1.048 -0.272 ----- 1.402 -0.518 0.619 RESID 62 (G): -1.920 ----- ----- 0.555 ----- -0.041 RESID 63 (Q): 0.987 -0.098 ----- 0.057 -0.604 0.328 RESID 64 (L): -1.768 0.141 ----- -0.043 2.354 0.920 RESID 65 (Q): 0.617 -0.043 ----- 1.963 -1.967 0.065 RESID 66 (P): ----- 0.080 ----- 1.313 -0.205 ----- RESID 67 (S): -1.599 -0.109 ----- 1.813 1.118 0.193 RESID 68 (L): -1.065 -0.114 ----- 0.152 -0.126 0.362 RESID 69 (Q): -1.781 -0.094 ----- 0.764 -0.665 -0.404 RESID 70 (T): -6.768 0.020 ----- -0.611 0.723 -0.469 RESID 71 (G): -0.157 ----- ----- 1.762 ----- 0.345 RESID 72 (S): -1.787 -0.030 ----- -0.278 -0.632 -0.057 RESID 73 (E): 4.019 0.038 ----- 0.078 -0.005 0.159 RESID 74 (E): 0.223 -0.169 ----- 1.015 -0.414 0.818 RESID 75 (L): 0.702 0.149 ----- 0.189 -0.768 -0.086 RESID 76 (R): -0.169 -0.043 ----- -0.101 -0.899 -0.179 RESID 77 (S): -1.956 0.087 ----- 0.448 -0.210 0.560 RESID 78 (L): 2.581 0.123 ----- 0.962 0.685 0.424 RESID 79 (Y): 0.504 -0.432 ----- 1.141 0.905 0.419 RESID 80 (N): -0.369 -0.216 ----- -0.597 -0.369 1.020 RESID 81 (T): -2.336 -0.323 ----- 0.870 0.394 -0.140 RESID 82 (I): 0.785 -0.135 ----- -0.656 -0.586 -0.663 RESID 83 (A): 1.542 -0.101 ----- 0.703 -0.141 1.475 RESID 84 (V): -1.774 -0.195 ----- 0.822 -0.625 0.066 RESID 85 (L): 1.822 -0.101 ----- -0.036 0.351 -0.039 RESID 86 (Y): -1.606 -0.197 ----- 1.089 0.387 1.138 RESID 87 (C): -0.908 0.001 ----- 2.126 20.403 -1.103 RESID 88 (V): -0.146 -0.057 ----- 0.271 0.374 1.056 RESID 89 (H): 2.294 0.276 ----- -0.536 -0.316 1.022 RESID 90 (Q): -1.776 0.222 ----- -2.851 1.012 0.069 RESID 91 (R): -1.089 -0.380 ----- 1.246 -5.370 0.026 RESID 92 (I): -0.528 -0.290 ----- -0.067 -2.384 0.009 RESID 93 (D): 5.103 -0.405 ----- 1.701 -0.481 0.094 RESID 94 (V): -1.994 0.771 ----- -3.032 3.260 -0.143 RESID 95 (K): 1.015 -0.162 ----- -0.132 0.026 0.810 RESID 96 (D): -4.238 -0.058 ----- 0.397 1.146 -0.294 RESID 97 (T): -5.529 -0.347 ----- -1.216 1.309 -0.990 RESID 98 (K): -0.451 -0.025 ----- -0.287 -0.181 -0.546 RESID 99 (E): 0.002 -0.068 ----- 0.681 0.516 -0.063 RESID 100 (A): -3.798 0.288 ----- 0.330 1.302 -0.326 RESID 101 (L): 0.301 0.028 ----- 0.616 -0.432 0.341 RESID 102 (D): 0.604 0.027 ----- -0.327 -1.079 0.949 RESID 103 (K): 1.176 0.073 ----- -1.329 -1.082 0.175 RESID 104 (I): 0.587 -0.074 ----- -0.115 -0.650 0.661 RESID 105 (E): 1.438 0.013 ----- -0.192 3.318 -0.273 RESID 106 (E): -0.384 0.095 ----- -0.509 -0.008 -0.205 RESID 107 (E): 1.186 0.032 ----- 0.196 0.174 0.338 RESID 108 (Q): 0.145 -0.060 ----- 0.673 0.051 0.749 RESID 109 (N): -1.971 0.275 ----- -1.893 0.137 0.079 RESID 110 (K): 1.643 0.199 ----- -1.276 0.473 0.333 RESID 111 (S): 0.042 0.056 ----- -1.250 0.479 0.144 RESID 112 (K): -0.683 0.234 ----- -2.150 0.217 0.011 RESID 113 (K): 3.586 0.110 ----- 0.275 0.858 0.178 RESID 114 (K): 3.984 0.093 ----- -1.349 0.166 0.426 RESID 115 (A): 3.600 0.066 ----- -1.058 0.324 0.680 RESID 116 (Q): 2.497 -0.191 ----- 0.965 ----- 0.508 RESID 117 (Q): 1.421 0.117 ----- -1.538 0.756 0.396 RESID 118 (A): 3.530 -0.010 ----- -0.764 0.220 0.104 RESID 119 (A): 2.743 -0.104 ----- 0.773 2.377 -0.002 RESID 120 (A): 0.077 -0.196 ----- 0.487 -1.016 0.460 RESID 121 (D): -0.828 -0.105 ----- 0.037 0.156 -0.364 RESID 122 (T): 1.841 -0.220 ----- 1.183 -1.194 0.253 RESID 123 (G): 1.498 ----- ----- 1.440 ----- -0.076 RESID 124 (N): -1.113 -0.038 ----- 0.985 1.282 -0.301 RESID 125 (N): 0.864 -0.032 ----- 0.168 -0.534 0.457 RESID 126 (S): -0.005 -0.089 ----- 0.233 -0.803 0.061 RESID 127 (Q): -4.003 -0.469 ----- 0.092 0.003 -0.204 RESID 128 (V): -2.854 -0.175 ----- 1.087 -1.531 -0.166 RESID 129 (S): -5.203 -0.497 ----- -1.414 0.744 -0.340 RESID 130 (Q): -2.144 -0.213 ----- 0.824 -0.161 -0.287 RESID 131 (N): -0.541 -0.336 ----- 0.160 ----- 0.268 DATA CS_STAT_INFO N RMS: 2.764 ppm Count: 126 Average Difference: -0.035 +/- 2.775 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 138 Average Difference: 0.044 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.082 ppm Count: 129 Average Difference: -0.222 +/- 1.063 ppm DATA CS_STAT_INFO CB RMS: 2.906 ppm Count: 118 Average Difference: -0.425 +/- 2.887 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 126 Average Difference: -0.157 +/- 0.510 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.842 123.842 122.720 1.122 RESID 3 (A): HA 4.328 4.328 5.207 -0.879 RESID 3 (A): CA 52.537 52.537 51.221 1.316 RESID 3 (A): CB 17.251 17.251 20.928 -3.677 RESID 3 (A): H 8.183 8.183 8.304 -0.121 RESID 4 (R): N 120.165 120.165 119.828 0.337 RESID 4 (R): HA 4.256 4.256 4.796 -0.540 RESID 4 (R): CA 55.965 55.965 57.981 -2.016 RESID 4 (R): CB 30.961 30.961 30.846 0.115 RESID 4 (R): H 8.429 8.429 9.190 -0.761 RESID 5 (A): N 125.165 125.165 120.651 4.514 RESID 5 (A): HA 4.282 4.282 4.428 -0.146 RESID 5 (A): CA 52.371 52.371 51.776 0.595 RESID 5 (A): CB 19.672 19.672 20.339 -0.667 RESID 5 (A): H 8.370 8.370 7.988 0.382 RESID 6 (S): N 114.540 114.540 114.469 0.071 RESID 6 (S): HA 4.479 4.479 4.184 0.295 RESID 6 (S): CA 57.804 57.804 58.413 -0.609 RESID 6 (S): CB 64.034 64.034 63.768 0.266 RESID 6 (S): H 8.134 8.134 8.379 -0.245 RESID 7 (V): N 121.415 121.415 119.013 2.402 RESID 7 (V): HA 3.617 3.617 3.864 -0.247 RESID 7 (V): CA 65.711 65.711 64.287 1.425 RESID 7 (V): CB 31.936 31.936 32.243 -0.307 RESID 7 (V): H 8.119 8.119 8.103 0.016 RESID 8 (L): N 115.478 115.478 116.794 -1.316 RESID 8 (L): HA 4.914 4.914 4.885 0.029 RESID 8 (L): CA 52.475 52.475 52.846 -0.371 RESID 8 (L): CB 44.314 44.314 43.262 1.052 RESID 8 (L): H 7.382 7.382 7.451 -0.069 RESID 9 (S): N 118.290 118.290 119.499 -1.209 RESID 9 (S): HA 4.606 4.606 4.377 0.229 RESID 9 (S): CA 57.197 57.197 57.779 -0.582 RESID 9 (S): CB 65.426 65.426 64.660 0.766 RESID 9 (S): H 9.166 9.166 8.823 0.343 RESID 10 (G): N 109.228 109.228 108.356 0.872 RESID 10 (G): CA 47.674 47.674 47.014 0.660 RESID 10 (G): H 8.959 8.959 8.693 0.266 RESID 11 (G): N 111.102 111.102 109.882 1.220 RESID 11 (G): CA 46.661 46.661 46.425 0.236 RESID 11 (G): H 8.782 8.782 7.837 0.945 RESID 12 (E): N 120.165 120.165 122.151 -1.986 RESID 12 (E): HA 3.950 3.950 3.982 -0.032 RESID 12 (E): CA 59.096 59.096 58.836 0.260 RESID 12 (E): CB 31.290 31.290 29.468 1.822 RESID 12 (E): H 7.751 7.751 7.568 0.183 RESID 13 (L): N 121.415 121.415 121.444 -0.029 RESID 13 (L): HA 4.108 4.108 4.044 0.064 RESID 13 (L): CA 58.062 58.062 58.338 -0.276 RESID 13 (L): CB 40.936 40.936 41.910 -0.974 RESID 13 (L): H 8.340 8.340 8.354 -0.014 RESID 14 (D): N 116.415 116.415 118.872 -2.457 RESID 14 (D): HA 4.393 4.393 4.293 0.100 RESID 14 (D): CA 57.136 57.136 57.793 -0.657 RESID 14 (D): CB 41.086 41.086 40.997 0.089 RESID 14 (D): H 7.574 7.574 7.785 -0.211 RESID 15 (K): N 115.478 115.478 119.804 -4.326 RESID 15 (K): HA 4.046 4.046 4.038 0.008 RESID 15 (K): CA 58.402 58.402 59.433 -1.031 RESID 15 (K): CB 32.359 32.359 32.352 0.007 RESID 15 (K): H 7.117 7.117 7.646 -0.529 RESID 16 (W): N 121.693 121.693 121.547 0.146 RESID 16 (W): HA 4.025 4.025 4.158 -0.133 RESID 16 (W): CA 60.286 60.286 60.493 -0.207 RESID 16 (W): CB 31.113 31.113 29.641 1.472 RESID 16 (W): H 8.646 8.646 8.272 0.374 RESID 17 (E): N 127.710 127.710 116.536 11.174 RESID 17 (E): HA 4.691 4.691 4.333 0.358 RESID 17 (E): CA 56.769 56.769 58.839 -2.070 RESID 17 (E): CB 29.745 29.745 29.418 0.327 RESID 17 (E): H 7.571 7.571 8.193 -0.622 RESID 18 (K): N 115.790 115.790 118.275 -2.485 RESID 18 (K): HA 4.497 4.497 4.312 0.185 RESID 18 (K): CA 55.569 55.569 57.186 -1.617 RESID 18 (K): CB 33.939 33.939 33.351 0.588 RESID 18 (K): H 7.456 7.456 7.354 0.102 RESID 19 (I): N 124.228 124.228 120.404 3.824 RESID 19 (I): HA 3.557 3.557 3.976 -0.419 RESID 19 (I): CA 63.120 63.120 63.573 -0.453 RESID 19 (I): CB 38.182 38.182 37.731 0.451 RESID 19 (I): H 7.633 7.633 8.174 -0.541 RESID 20 (R): N 125.790 125.790 123.850 1.940 RESID 20 (R): HA 4.428 4.428 4.459 -0.031 RESID 20 (R): CA 56.495 56.495 54.816 1.679 RESID 20 (R): CB 31.537 31.537 31.866 -0.328 RESID 20 (R): H 8.031 8.031 8.425 -0.394 RESID 21 (L): N 120.165 120.165 120.070 0.095 RESID 21 (L): HA 3.431 3.431 3.773 -0.342 RESID 21 (L): CA 58.235 58.235 56.799 1.436 RESID 21 (L): CB 41.554 41.554 41.862 -0.308 RESID 21 (L): H 7.810 7.810 8.142 -0.332 RESID 22 (R): N 119.540 119.540 112.857 6.683 RESID 22 (R): HA 4.845 4.845 4.662 0.183 RESID 22 (R): CA 52.844 52.844 53.069 -0.225 RESID 22 (R): CB 31.617 31.617 29.942 1.675 RESID 22 (R): H 8.974 8.974 7.317 1.657 RESID 23 (P): HA 4.360 4.360 4.364 -0.004 RESID 23 (P): CA 63.436 63.436 64.237 -0.801 RESID 23 (P): CB 31.565 31.565 32.012 -0.447 RESID 24 (G): N 112.665 112.665 108.601 4.064 RESID 24 (G): CA 45.805 45.805 44.431 1.374 RESID 24 (G): H 9.138 9.138 8.113 1.025 RESID 25 (G): N 107.978 107.978 106.708 1.270 RESID 25 (G): CA 44.572 44.572 44.346 0.226 RESID 25 (G): H 8.134 8.134 7.369 0.765 RESID 26 (K): N 117.665 117.665 119.319 -1.654 RESID 26 (K): HA 4.264 4.264 4.511 -0.247 RESID 26 (K): CA 56.853 56.853 55.892 0.961 RESID 26 (K): CB 34.056 34.056 33.142 0.913 RESID 26 (K): H 8.665 8.665 8.327 0.338 RESID 27 (K): N 117.925 117.925 119.540 -1.615 RESID 27 (K): HA 4.311 4.311 4.590 -0.279 RESID 27 (K): CA 57.211 57.211 55.649 1.562 RESID 27 (K): CB 33.878 33.878 34.577 -0.699 RESID 27 (K): H 7.817 7.817 7.864 -0.047 RESID 28 (Q): N 122.978 122.978 120.540 2.438 RESID 28 (Q): HA 4.816 4.816 4.317 0.499 RESID 28 (Q): CA 54.473 54.473 55.033 -0.560 RESID 28 (Q): CB 34.054 34.054 30.444 3.610 RESID 28 (Q): H 8.458 8.458 8.324 0.134 RESID 29 (Y): N 119.540 119.540 119.260 0.280 RESID 29 (Y): HA 3.732 3.732 4.485 -0.753 RESID 29 (Y): CA 61.010 61.010 58.758 2.252 RESID 29 (Y): CB 37.216 37.216 39.383 -2.167 RESID 29 (Y): H 7.824 7.824 8.443 -0.619 RESID 30 (K): N 117.978 117.978 120.769 -2.791 RESID 30 (K): HA 5.216 5.216 4.887 0.329 RESID 30 (K): CA 54.065 54.065 55.244 -1.179 RESID 30 (K): CB 38.588 38.588 36.050 2.538 RESID 30 (K): H 10.610 10.610 9.160 1.450 RESID 31 (L): N 128.602 128.602 124.843 3.759 RESID 31 (L): HA 4.181 4.181 4.142 0.039 RESID 31 (L): CA 59.234 59.234 58.170 1.064 RESID 31 (L): CB 41.002 41.002 41.926 -0.924 RESID 31 (L): H 9.991 9.991 8.820 1.171 RESID 32 (K): N 115.165 115.165 118.493 -3.328 RESID 32 (K): HA 4.145 4.145 3.917 0.228 RESID 32 (K): CA 59.097 59.097 59.606 -0.509 RESID 32 (K): CB 31.559 31.559 31.879 -0.320 RESID 32 (K): H 8.399 8.399 8.586 -0.187 RESID 33 (H): N 119.540 119.540 116.990 2.550 RESID 33 (H): HA 4.604 4.604 4.667 -0.063 RESID 33 (H): CA 62.891 62.891 59.639 3.252 RESID 33 (H): CB 32.784 32.784 30.474 2.310 RESID 33 (H): H 8.193 8.193 7.970 0.223 RESID 34 (I): N 119.540 119.540 121.002 -1.462 RESID 34 (I): HA 3.794 3.794 3.893 -0.099 RESID 34 (I): CA 63.848 63.848 64.848 -1.000 RESID 34 (I): CB 36.979 36.979 37.661 -0.682 RESID 34 (I): H 7.898 7.898 7.534 0.364 RESID 35 (V): N 122.040 122.040 118.973 3.067 RESID 35 (V): HA 3.612 3.612 3.786 -0.174 RESID 35 (V): CA 66.746 66.746 66.938 -0.191 RESID 35 (V): CB 32.142 32.142 31.331 0.811 RESID 35 (V): H 7.706 7.706 8.387 -0.681 RESID 36 (W): N 119.986 119.986 122.684 -2.698 RESID 36 (W): HA 4.233 4.233 4.303 -0.070 RESID 36 (W): CA 62.110 62.110 61.926 0.184 RESID 36 (W): CB 28.412 28.412 29.236 -0.824 RESID 36 (W): H 8.452 8.452 7.692 0.760 RESID 37 (A): N 120.478 120.478 120.327 0.151 RESID 37 (A): HA 3.392 3.392 3.700 -0.308 RESID 37 (A): CA 55.137 55.137 55.137 -0.000 RESID 37 (A): CB 17.430 17.430 17.987 -0.557 RESID 37 (A): H 8.311 8.311 8.136 0.175 RESID 38 (S): N 111.415 111.415 113.431 -2.016 RESID 38 (S): HA 3.906 3.906 4.082 -0.176 RESID 38 (S): CA 62.801 62.801 62.602 0.199 RESID 38 (S): CB 62.829 62.829 62.839 -0.010 RESID 38 (S): H 8.259 8.259 7.686 0.573 RESID 39 (R): N 119.852 119.852 120.665 -0.813 RESID 39 (R): HA 4.146 4.146 4.134 0.012 RESID 39 (R): CA 58.410 58.410 58.820 -0.410 RESID 39 (R): CB 30.008 30.008 30.124 -0.116 RESID 39 (R): H 7.559 7.559 7.352 0.207 RESID 40 (E): N 121.102 121.102 118.973 2.129 RESID 40 (E): HA 3.787 3.787 3.954 -0.167 RESID 40 (E): CA 58.281 58.281 57.847 0.434 RESID 40 (E): CB 29.674 29.674 28.876 0.798 RESID 40 (E): H 8.222 8.222 7.705 0.517 RESID 41 (L): N 117.040 117.040 119.436 -2.396 RESID 41 (L): HA 3.960 3.960 4.376 -0.416 RESID 41 (L): CA 58.297 58.297 57.004 1.293 RESID 41 (L): CB 40.180 40.180 42.572 -2.392 RESID 41 (L): H 8.016 8.016 7.730 0.286 RESID 42 (E): N 117.352 117.352 118.966 -1.614 RESID 42 (E): HA 4.127 4.127 4.107 0.020 RESID 42 (E): CA 59.571 59.571 59.274 0.297 RESID 42 (E): CB 29.665 29.665 29.432 0.233 RESID 42 (E): H 7.559 7.559 7.962 -0.403 RESID 43 (R): N 119.540 119.540 118.348 1.192 RESID 43 (R): HA 4.027 4.027 4.093 -0.066 RESID 43 (R): CA 58.601 58.601 57.956 0.645 RESID 43 (R): CB 29.665 29.665 29.446 0.219 RESID 43 (R): H 7.647 7.647 7.486 0.161 RESID 44 (F): N 117.665 117.665 119.674 -2.009 RESID 44 (F): HA 4.616 4.616 4.727 -0.111 RESID 44 (F): CA 57.425 57.425 56.427 0.998 RESID 44 (F): CB 39.154 39.154 38.549 0.605 RESID 44 (F): H 7.529 7.529 7.819 -0.290 RESID 45 (A): N 118.915 118.915 119.542 -0.627 RESID 45 (A): HA 4.015 4.015 3.942 0.073 RESID 45 (A): CA 53.414 53.414 53.340 0.074 RESID 45 (A): CB 16.281 16.281 16.840 -0.558 RESID 45 (A): H 7.928 7.928 7.689 0.239 RESID 46 (V): N 119.540 119.540 118.573 0.967 RESID 46 (V): HA 4.095 4.095 4.155 -0.060 RESID 46 (V): CA 60.789 60.789 61.015 -0.226 RESID 46 (V): CB 33.420 33.420 33.308 0.112 RESID 46 (V): H 7.765 7.765 7.604 0.161 RESID 47 (N): N 125.790 125.790 127.240 -1.450 RESID 47 (N): HA 4.646 4.646 4.719 -0.073 RESID 47 (N): CA 50.997 50.997 52.041 -1.044 RESID 47 (N): CB 39.086 39.086 38.261 0.825 RESID 47 (N): H 8.399 8.399 8.873 -0.474 RESID 48 (P): HA 4.222 4.222 4.416 -0.194 RESID 48 (P): CA 64.314 64.314 64.542 -0.228 RESID 48 (P): CB 31.740 31.740 31.908 -0.168 RESID 49 (G): N 108.290 108.290 107.772 0.518 RESID 49 (G): CA 46.530 46.530 46.220 0.310 RESID 49 (G): H 8.620 8.620 8.627 -0.007 RESID 50 (L): N 121.728 121.728 121.411 0.317 RESID 50 (L): HA 4.137 4.137 4.149 -0.012 RESID 50 (L): CA 57.299 57.299 56.058 1.241 RESID 50 (L): CB 41.563 41.563 41.804 -0.241 RESID 50 (L): H 7.765 7.765 7.496 0.269 RESID 51 (L): N 112.040 112.040 117.843 -5.803 RESID 51 (L): HA 4.226 4.226 4.159 0.067 RESID 51 (L): CA 56.507 56.507 56.975 -0.468 RESID 51 (L): CB 42.490 42.490 41.988 0.502 RESID 51 (L): H 7.412 7.412 7.606 -0.194 RESID 52 (E): N 114.540 114.540 113.896 0.644 RESID 52 (E): HA 4.055 4.055 4.382 -0.327 RESID 52 (E): CA 58.384 58.384 55.169 3.215 RESID 52 (E): CB 31.058 31.058 29.421 1.637 RESID 52 (E): H 7.500 7.500 7.628 -0.128 RESID 53 (T): N 122.978 122.978 110.976 12.002 RESID 53 (T): HA 4.402 4.402 4.522 -0.120 RESID 53 (T): CA 58.306 58.306 59.987 -1.681 RESID 53 (T): CB 73.222 73.222 71.691 1.531 RESID 53 (T): H 7.235 7.235 7.588 -0.353 RESID 54 (S): N 119.228 119.228 122.021 -2.793 RESID 54 (S): HA 4.043 4.043 4.278 -0.235 RESID 54 (S): CA 62.657 62.657 61.783 0.874 RESID 54 (S): CB 62.562 62.562 62.967 -0.405 RESID 54 (S): H 9.313 9.313 8.922 0.391 RESID 55 (E): N 121.233 121.233 121.092 0.141 RESID 55 (E): HA 4.069 4.069 4.323 -0.254 RESID 55 (E): CA 59.675 59.675 58.812 0.863 RESID 55 (E): CB 28.999 28.999 29.614 -0.615 RESID 55 (E): H 8.975 8.975 8.561 0.414 RESID 56 (G): N 110.790 110.790 108.516 2.274 RESID 56 (G): CA 47.866 47.866 47.212 0.654 RESID 56 (G): H 8.517 8.517 8.160 0.357 RESID 57 (C): N 118.602 118.602 119.693 -1.091 RESID 57 (C): HA 4.024 4.024 4.114 -0.090 RESID 57 (C): CA 64.602 64.602 64.359 0.242 RESID 57 (C): CB 47.795 47.795 27.867 19.928 RESID 57 (C): H 8.134 8.134 8.452 -0.318 RESID 58 (R): N 119.540 119.540 119.111 0.429 RESID 58 (R): HA 3.550 3.550 3.449 0.101 RESID 58 (R): CA 59.707 59.707 58.839 0.868 RESID 58 (R): CB 29.449 29.449 29.704 -0.255 RESID 58 (R): H 8.488 8.488 7.828 0.660 RESID 59 (Q): N 119.852 119.852 119.217 0.635 RESID 59 (Q): HA 4.052 4.052 4.061 -0.009 RESID 59 (Q): CA 59.400 59.400 59.085 0.315 RESID 59 (Q): CB 28.234 28.234 28.760 -0.526 RESID 59 (Q): H 8.016 8.016 7.537 0.479 RESID 60 (I): N 120.790 120.790 119.837 0.953 RESID 60 (I): HA 3.612 3.612 3.675 -0.063 RESID 60 (I): CA 65.651 65.651 65.184 0.467 RESID 60 (I): CB 37.850 37.850 37.765 0.085 RESID 60 (I): H 8.163 8.163 8.335 -0.172 RESID 61 (L): N 118.915 118.915 119.181 -0.266 RESID 61 (L): HA 3.895 3.895 4.113 -0.218 RESID 61 (L): CA 58.654 58.654 57.553 1.101 RESID 61 (L): CB 40.776 40.776 41.282 -0.506 RESID 61 (L): H 8.370 8.370 7.373 0.997 RESID 62 (G): N 104.332 104.332 107.291 -2.959 RESID 62 (G): CA 47.184 47.184 46.877 0.307 RESID 62 (G): H 7.883 7.883 7.677 0.206 RESID 63 (Q): N 119.852 119.852 118.952 0.900 RESID 63 (Q): HA 4.148 4.148 4.231 -0.083 RESID 63 (Q): CA 57.873 57.873 57.635 0.239 RESID 63 (Q): CB 29.115 29.115 28.956 0.159 RESID 63 (Q): H 7.795 7.795 7.609 0.186 RESID 64 (L): N 117.040 117.040 119.573 -2.533 RESID 64 (L): HA 4.258 4.258 4.176 0.082 RESID 64 (L): CA 56.183 56.183 56.575 -0.392 RESID 64 (L): CB 44.198 44.198 42.014 2.184 RESID 64 (L): H 8.252 8.252 7.505 0.747 RESID 65 (Q): N 118.915 118.915 119.810 -0.895 RESID 65 (Q): HA 3.779 3.779 3.803 -0.024 RESID 65 (Q): CA 61.547 61.547 60.262 1.285 RESID 65 (Q): CB 25.864 25.864 26.330 -0.466 RESID 65 (Q): H 8.104 8.104 8.290 -0.186 RESID 66 (P): HA 4.383 4.383 4.314 0.069 RESID 66 (P): CA 65.917 65.917 64.813 1.104 RESID 66 (P): CB 31.099 31.099 31.072 0.027 RESID 67 (S): N 111.415 111.415 114.962 -3.547 RESID 67 (S): HA 4.493 4.493 4.258 0.235 RESID 67 (S): CA 59.696 59.696 60.543 -0.847 RESID 67 (S): CB 64.031 64.031 62.699 1.332 RESID 67 (S): H 7.824 7.824 7.528 0.296 RESID 68 (L): N 121.102 121.102 123.262 -2.160 RESID 68 (L): HA 3.816 3.816 3.863 -0.047 RESID 68 (L): CA 57.948 57.948 57.550 0.398 RESID 68 (L): CB 41.769 41.769 41.219 0.550 RESID 68 (L): H 7.647 7.647 7.917 -0.270 RESID 69 (Q): N 116.415 116.415 119.024 -2.609 RESID 69 (Q): HA 4.069 4.069 4.064 0.005 RESID 69 (Q): CA 58.470 58.470 58.322 0.148 RESID 69 (Q): CB 28.428 28.428 28.964 -0.536 RESID 69 (Q): H 8.060 8.060 8.192 -0.132 RESID 70 (T): N 106.728 106.728 112.451 -5.723 RESID 70 (T): HA 4.481 4.481 4.546 -0.065 RESID 70 (T): CA 61.291 61.291 61.417 -0.126 RESID 70 (T): CB 69.415 69.415 68.931 0.484 RESID 70 (T): H 7.515 7.515 7.725 -0.210 RESID 71 (G): N 109.540 109.540 111.259 -1.719 RESID 71 (G): CA 45.553 45.553 44.357 1.196 RESID 71 (G): H 7.692 7.692 7.611 0.081 RESID 72 (S): N 114.540 114.540 114.028 0.512 RESID 72 (S): HA 4.625 4.625 4.709 -0.084 RESID 72 (S): CA 57.319 57.319 57.117 0.202 RESID 72 (S): CB 64.599 64.599 66.116 -1.517 RESID 72 (S): H 8.045 8.045 8.076 -0.031 RESID 73 (E): N 124.228 124.228 120.899 3.329 RESID 73 (E): HA 4.087 4.087 4.034 0.053 RESID 73 (E): CA 59.380 59.380 60.315 -0.935 RESID 73 (E): CB 29.302 29.302 29.624 -0.322 RESID 73 (E): H 9.092 9.092 8.940 0.152 RESID 74 (E): N 120.165 120.165 119.588 0.577 RESID 74 (E): HA 4.258 4.258 4.430 -0.172 RESID 74 (E): CA 60.306 60.306 59.675 0.631 RESID 74 (E): CB 29.462 29.462 29.510 -0.048 RESID 74 (E): H 8.665 8.665 7.872 0.793 RESID 75 (L): N 121.415 121.415 119.995 1.420 RESID 75 (L): HA 4.183 4.183 4.083 0.100 RESID 75 (L): CA 57.932 57.932 57.969 -0.037 RESID 75 (L): CB 41.178 41.178 41.933 -0.755 RESID 75 (L): H 7.765 7.765 7.791 -0.026 RESID 76 (R): N 119.228 119.228 119.220 0.008 RESID 76 (R): HA 3.933 3.933 4.094 -0.161 RESID 76 (R): CA 59.682 59.682 59.742 -0.060 RESID 76 (R): CB 29.197 29.197 30.348 -1.151 RESID 76 (R): H 7.868 7.868 8.165 -0.297 RESID 77 (S): N 114.228 114.228 116.967 -2.739 RESID 77 (S): HA 4.263 4.263 4.263 -0.000 RESID 77 (S): CA 62.668 62.668 62.378 0.290 RESID 77 (S): CB 62.849 62.849 63.164 -0.315 RESID 77 (S): H 8.576 8.576 8.672 -0.096 RESID 78 (L): N 125.790 125.790 122.471 3.319 RESID 78 (L): HA 4.421 4.421 4.288 0.133 RESID 78 (L): CA 58.962 58.962 57.792 1.170 RESID 78 (L): CB 41.918 41.918 41.230 0.688 RESID 78 (L): H 8.458 8.458 8.406 0.052 RESID 79 (Y): N 119.852 119.852 119.370 0.482 RESID 79 (Y): HA 3.661 3.661 4.078 -0.417 RESID 79 (Y): CA 62.802 62.802 61.699 1.103 RESID 79 (Y): CB 39.194 39.194 38.334 0.861 RESID 79 (Y): H 8.694 8.694 7.896 0.798 RESID 80 (N): N 117.040 117.040 117.449 -0.409 RESID 80 (N): HA 4.284 4.284 4.502 -0.218 RESID 80 (N): CA 55.787 55.787 56.830 -1.043 RESID 80 (N): CB 37.839 37.839 38.638 -0.799 RESID 80 (N): H 8.871 8.871 7.837 1.034 RESID 81 (T): N 115.790 115.790 118.576 -2.786 RESID 81 (T): HA 3.945 3.945 4.272 -0.327 RESID 81 (T): CA 67.855 67.855 67.232 0.623 RESID 81 (T): CB 69.140 69.140 69.201 -0.061 RESID 81 (T): H 8.119 8.119 8.137 -0.018 RESID 82 (I): N 121.102 121.102 120.745 0.357 RESID 82 (I): HA 3.668 3.668 3.799 -0.131 RESID 82 (I): CA 64.520 64.520 65.261 -0.741 RESID 82 (I): CB 36.486 36.486 37.362 -0.876 RESID 82 (I): H 8.090 8.090 8.795 -0.705 RESID 83 (A): N 125.165 125.165 121.446 3.719 RESID 83 (A): HA 3.891 3.891 4.035 -0.144 RESID 83 (A): CA 55.855 55.855 54.826 1.029 RESID 83 (A): CB 17.841 17.841 18.232 -0.391 RESID 83 (A): H 8.782 8.782 7.553 1.229 RESID 84 (V): N 117.665 117.665 118.619 -0.954 RESID 84 (V): HA 3.328 3.328 3.841 -0.513 RESID 84 (V): CA 67.465 67.465 65.018 2.447 RESID 84 (V): CB 30.695 30.695 31.543 -0.848 RESID 84 (V): H 7.795 7.795 7.785 0.010 RESID 85 (L): N 122.040 122.040 121.936 0.104 RESID 85 (L): HA 3.815 3.815 3.952 -0.137 RESID 85 (L): CA 58.310 58.310 58.036 0.274 RESID 85 (L): CB 42.148 42.148 41.526 0.622 RESID 85 (L): H 8.163 8.163 8.201 -0.038 RESID 86 (Y): N 118.915 118.915 119.799 -0.884 RESID 86 (Y): HA 3.912 3.912 4.027 -0.115 RESID 86 (Y): CA 62.818 62.818 61.609 1.209 RESID 86 (Y): CB 38.287 38.287 37.841 0.446 RESID 86 (Y): H 9.062 9.062 8.085 0.977 RESID 87 (C): N 116.102 116.102 116.123 -0.021 RESID 87 (C): HA 3.794 3.794 3.674 0.120 RESID 87 (C): CA 65.966 65.966 64.460 1.506 RESID 87 (C): CB 46.557 46.557 26.474 20.083 RESID 87 (C): H 7.515 7.515 7.865 -0.350 RESID 88 (V): N 119.978 119.978 118.061 1.917 RESID 88 (V): HA 3.878 3.878 4.002 -0.124 RESID 88 (V): CA 66.421 66.421 65.587 0.834 RESID 88 (V): CB 31.587 31.587 31.366 0.221 RESID 88 (V): H 8.429 8.429 7.334 1.095 RESID 89 (H): N 118.915 118.915 114.993 3.922 RESID 89 (H): HA 4.875 4.875 4.648 0.227 RESID 89 (H): CA 57.120 57.120 56.096 1.024 RESID 89 (H): CB 29.083 29.083 29.247 -0.164 RESID 89 (H): H 8.797 8.797 7.314 1.483 RESID 90 (Q): N 116.728 116.728 118.173 -1.445 RESID 90 (Q): HA 4.385 4.385 4.252 0.133 RESID 90 (Q): CA 55.289 55.289 54.169 1.120 RESID 90 (Q): CB 30.952 30.952 28.469 2.483 RESID 90 (Q): H 7.986 7.986 7.113 0.873 RESID 91 (R): N 115.165 115.165 118.136 -2.971 RESID 91 (R): HA 4.013 4.013 3.935 0.078 RESID 91 (R): CA 57.183 57.183 57.225 -0.042 RESID 91 (R): CB 26.049 26.049 28.040 -1.991 RESID 91 (R): H 7.883 7.883 7.752 0.131 RESID 92 (I): N 120.087 120.087 119.810 0.277 RESID 92 (I): HA 3.985 3.985 4.328 -0.343 RESID 92 (I): CA 60.656 60.656 60.148 0.508 RESID 92 (I): CB 38.930 38.930 40.639 -1.709 RESID 92 (I): H 8.335 8.335 8.204 0.131 RESID 93 (D): N 129.228 129.228 123.716 5.512 RESID 93 (D): HA 4.485 4.485 4.821 -0.336 RESID 93 (D): CA 55.043 55.043 53.142 1.901 RESID 93 (D): CB 40.396 40.396 41.920 -1.524 RESID 93 (D): H 8.620 8.620 8.407 0.213 RESID 94 (V): N 115.790 115.790 117.904 -2.114 RESID 94 (V): HA 4.633 4.633 4.569 0.064 RESID 94 (V): CA 59.120 59.120 58.975 0.145 RESID 94 (V): CB 35.512 35.512 34.618 0.894 RESID 94 (V): H 7.751 7.751 8.238 -0.487 RESID 95 (K): N 118.915 118.915 118.341 0.574 RESID 95 (K): HA 4.393 4.393 4.478 -0.085 RESID 95 (K): CA 56.671 56.671 57.134 -0.463 RESID 95 (K): CB 34.008 34.008 34.157 -0.149 RESID 95 (K): H 9.239 9.239 8.677 0.562 RESID 96 (D): N 112.040 112.040 114.970 -2.930 RESID 96 (D): HA 5.562 5.562 5.418 0.144 RESID 96 (D): CA 52.829 52.829 52.791 0.038 RESID 96 (D): CB 44.604 44.604 43.105 1.499 RESID 96 (D): H 7.412 7.412 7.720 -0.308 RESID 97 (T): N 109.540 109.540 113.605 -4.065 RESID 97 (T): HA 3.661 3.661 4.238 -0.577 RESID 97 (T): CA 65.947 65.947 65.363 0.584 RESID 97 (T): CB 70.285 70.285 69.099 1.186 RESID 97 (T): H 7.250 7.250 8.262 -1.012 RESID 98 (K): N 121.102 121.102 122.349 -1.247 RESID 98 (K): HA 3.945 3.945 4.067 -0.122 RESID 98 (K): CA 59.628 59.628 58.892 0.736 RESID 98 (K): CB 31.927 31.927 31.823 0.104 RESID 98 (K): H 7.868 7.868 8.331 -0.463 RESID 99 (E): N 119.228 119.228 119.725 -0.497 RESID 99 (E): HA 4.077 4.077 4.373 -0.296 RESID 99 (E): CA 59.795 59.795 59.112 0.683 RESID 99 (E): CB 30.246 30.246 29.824 0.422 RESID 99 (E): H 8.384 8.384 8.705 -0.321 RESID 100 (A): N 118.915 118.915 122.440 -3.525 RESID 100 (A): HA 4.386 4.386 4.074 0.312 RESID 100 (A): CA 55.396 55.396 54.992 0.404 RESID 100 (A): CB 19.759 19.759 18.228 1.531 RESID 100 (A): H 7.382 7.382 7.569 -0.187 RESID 101 (L): N 117.978 117.978 116.974 1.004 RESID 101 (L): HA 4.020 4.020 4.114 -0.094 RESID 101 (L): CA 57.975 57.975 57.499 0.476 RESID 101 (L): CB 41.493 41.493 41.215 0.278 RESID 101 (L): H 8.119 8.119 7.606 0.513 RESID 102 (D): N 120.478 120.478 119.874 0.604 RESID 102 (D): HA 4.367 4.367 4.417 -0.050 RESID 102 (D): CA 57.352 57.352 57.337 0.015 RESID 102 (D): CB 39.722 39.722 40.343 -0.621 RESID 102 (D): H 8.679 8.679 8.028 0.651 RESID 103 (K): N 120.165 120.165 119.916 0.249 RESID 103 (K): HA 4.164 4.164 4.138 0.026 RESID 103 (K): CA 58.364 58.364 58.937 -0.573 RESID 103 (K): CB 31.532 31.532 32.465 -0.933 RESID 103 (K): H 8.207 8.207 7.733 0.474 RESID 104 (I): N 119.852 119.852 119.192 0.660 RESID 104 (I): HA 3.810 3.810 3.821 -0.011 RESID 104 (I): CA 64.608 64.608 65.223 -0.615 RESID 104 (I): CB 37.434 37.434 37.820 -0.386 RESID 104 (I): H 8.163 8.163 7.605 0.558 RESID 105 (E): N 121.415 121.415 119.617 1.798 RESID 105 (E): HA 4.035 4.035 3.980 0.055 RESID 105 (E): CA 59.634 59.634 59.815 -0.181 RESID 105 (E): CB 32.756 32.756 29.324 3.432 RESID 105 (E): H 8.001 8.001 8.028 -0.027 RESID 106 (E): N 119.228 119.228 118.852 0.376 RESID 106 (E): HA 4.090 4.090 4.157 -0.067 RESID 106 (E): CA 59.267 59.267 59.002 0.265 RESID 106 (E): CB 29.597 29.597 29.489 0.108 RESID 106 (E): H 8.031 8.031 7.725 0.306 RESID 107 (E): N 118.915 118.915 118.633 0.282 RESID 107 (E): HA 4.073 4.073 4.238 -0.165 RESID 107 (E): CA 59.341 59.341 58.901 0.440 RESID 107 (E): CB 29.870 29.870 29.791 0.079 RESID 107 (E): H 8.016 8.016 7.516 0.500 RESID 108 (Q): N 118.290 118.290 119.203 -0.913 RESID 108 (Q): HA 4.147 4.147 4.120 0.027 RESID 108 (Q): CA 58.407 58.407 59.093 -0.686 RESID 108 (Q): CB 28.845 28.845 28.824 0.021 RESID 108 (Q): H 8.252 8.252 8.452 -0.200 RESID 109 (N): N 118.290 118.290 118.440 -0.150 RESID 109 (N): HA 4.617 4.617 4.423 0.194 RESID 109 (N): CA 54.882 54.882 56.072 -1.190 RESID 109 (N): CB 38.525 38.525 38.172 0.353 RESID 109 (N): H 8.252 8.252 8.175 0.077 RESID 110 (K): N 120.478 120.478 119.176 1.302 RESID 110 (K): HA 4.230 4.230 4.112 0.118 RESID 110 (K): CA 58.311 58.311 59.202 -0.891 RESID 110 (K): CB 32.691 32.691 32.460 0.231 RESID 110 (K): H 8.031 8.031 7.922 0.109 RESID 111 (S): N 114.540 114.540 113.330 1.210 RESID 111 (S): HA 4.368 4.368 4.428 -0.060 RESID 111 (S): CA 59.764 59.764 60.422 -0.658 RESID 111 (S): CB 63.442 63.442 63.275 0.168 RESID 111 (S): H 8.031 8.031 7.782 0.249 RESID 112 (K): N 122.040 122.040 121.705 0.335 RESID 112 (K): HA 4.245 4.245 4.105 0.140 RESID 112 (K): CA 57.329 57.329 59.159 -1.830 RESID 112 (K): CB 32.775 32.775 32.501 0.274 RESID 112 (K): H 7.957 7.957 8.057 -0.100 RESID 113 (K): N 120.790 120.790 118.826 1.964 RESID 113 (K): HA 4.150 4.150 4.140 0.010 RESID 113 (K): CA 59.134 59.134 58.423 0.711 RESID 113 (K): CB 32.766 32.766 32.770 -0.004 RESID 113 (K): H 8.016 8.016 7.546 0.470 RESID 114 (K): N 121.728 121.728 118.233 3.495 RESID 114 (K): HA 4.263 4.263 4.394 -0.131 RESID 114 (K): CA 57.185 57.185 56.027 1.158 RESID 114 (K): CB 32.857 32.857 31.763 1.094 RESID 114 (K): H 8.119 8.119 7.332 0.787 RESID 115 (A): N 124.228 124.228 121.720 2.508 RESID 115 (A): HA 4.268 4.268 4.548 -0.280 RESID 115 (A): CA 53.035 53.035 51.889 1.147 RESID 115 (A): CB 19.038 19.038 19.168 -0.130 RESID 115 (A): H 8.178 8.178 7.580 0.598 RESID 116 (Q): N 119.228 119.228 118.994 0.234 RESID 116 (Q): HA 4.248 4.248 4.244 0.004 RESID 116 (Q): CA 56.549 56.549 57.972 -1.423 RESID 116 (Q): H 8.237 8.237 8.396 -0.159 RESID 117 (Q): N 120.478 120.478 119.326 1.152 RESID 117 (Q): HA 4.269 4.269 4.086 0.183 RESID 117 (Q): CA 56.324 56.324 58.014 -1.690 RESID 117 (Q): CB 29.606 29.606 27.851 1.755 RESID 117 (Q): H 8.266 8.266 8.495 -0.229 RESID 118 (A): N 124.852 124.852 119.898 4.954 RESID 118 (A): HA 4.276 4.276 4.051 0.225 RESID 118 (A): CA 52.837 52.837 53.726 -0.889 RESID 118 (A): CB 19.062 19.062 18.845 0.217 RESID 118 (A): H 8.266 8.266 8.057 0.209 RESID 119 (A): N 122.978 122.978 120.379 2.599 RESID 119 (A): HA 4.294 4.294 4.522 -0.228 RESID 119 (A): CA 52.637 52.637 50.529 2.108 RESID 119 (A): CB 19.201 19.201 20.463 -1.262 RESID 119 (A): H 8.163 8.163 7.608 0.555 RESID 120 (A): N 122.665 122.665 119.330 3.335 RESID 120 (A): HA 4.277 4.277 4.002 0.275 RESID 120 (A): CA 52.736 52.736 53.475 -0.739 RESID 120 (A): CB 19.167 19.167 17.413 1.754 RESID 120 (A): H 8.163 8.163 8.660 -0.497 RESID 121 (D): N 119.228 119.228 117.658 1.570 RESID 121 (D): HA 4.682 4.682 4.701 -0.019 RESID 121 (D): CA 54.264 54.264 54.144 0.120 RESID 121 (D): CB 41.128 41.128 41.720 -0.592 RESID 121 (D): H 8.252 8.252 8.608 -0.356 RESID 122 (T): N 113.602 113.602 114.600 -0.998 RESID 122 (T): HA 4.358 4.358 4.383 -0.025 RESID 122 (T): CA 61.971 61.971 61.912 0.059 RESID 122 (T): CB 69.586 69.586 69.783 -0.197 RESID 122 (T): H 8.075 8.075 7.884 0.191 RESID 123 (G): N 110.478 110.478 108.014 2.464 RESID 123 (G): CA 45.603 45.603 45.222 0.381 RESID 123 (G): H 8.414 8.414 8.151 0.263 RESID 124 (N): N 118.602 118.602 118.818 -0.216 RESID 124 (N): HA 4.608 4.608 4.461 0.147 RESID 124 (N): CA 54.733 54.733 53.186 1.547 RESID 124 (N): CB 38.538 38.538 37.713 0.825 RESID 124 (N): H 8.266 8.266 8.416 -0.150 RESID 125 (N): N 119.228 119.228 118.305 0.923 RESID 125 (N): HA 4.724 4.724 4.824 -0.100 RESID 125 (N): CA 53.453 53.453 53.080 0.374 RESID 125 (N): CB 38.813 38.813 39.572 -0.759 RESID 125 (N): H 8.443 8.443 8.213 0.230 RESID 126 (S): N 115.790 115.790 119.702 -3.912 RESID 126 (S): HA 4.388 4.388 4.641 -0.253 RESID 126 (S): CA 58.851 58.851 57.752 1.099 RESID 126 (S): CB 63.926 63.926 65.002 -1.076 RESID 126 (S): H 8.266 8.266 8.451 -0.185 RESID 127 (Q): N 121.728 121.728 121.253 0.475 RESID 127 (Q): HA 4.323 4.323 4.351 -0.028 RESID 127 (Q): CA 56.223 56.223 56.058 0.165 RESID 127 (Q): CB 29.168 29.168 29.459 -0.291 RESID 127 (Q): H 8.355 8.355 8.527 -0.172 RESID 128 (V): N 119.852 119.852 120.818 -0.966 RESID 128 (V): HA 4.109 4.109 3.967 0.142 RESID 128 (V): CA 62.665 62.665 63.469 -0.804 RESID 128 (V): CB 32.769 32.769 32.234 0.535 RESID 128 (V): H 7.986 7.986 8.323 -0.337 RESID 129 (S): N 117.978 117.978 114.105 3.873 RESID 129 (S): HA 4.136 4.136 4.259 -0.123 RESID 129 (S): CA 58.404 58.404 59.182 -0.778 RESID 129 (S): CB 63.755 63.755 62.322 1.433 RESID 129 (S): H 8.252 8.252 8.170 0.082 RESID 130 (Q): N 121.728 121.728 119.517 2.211 RESID 130 (Q): HA 4.355 4.355 4.403 -0.048 RESID 130 (Q): CA 56.150 56.150 55.209 0.941 RESID 130 (Q): CB 29.373 29.373 29.575 -0.202 RESID 130 (Q): H 8.355 8.355 7.961 0.394 RESID 131 (N): N 118.290 118.290 118.425 -0.135 RESID 131 (N): HA 4.632 4.632 4.679 -0.047 RESID 131 (N): CA 53.568 53.568 54.031 -0.463 RESID 131 (N): H 8.252 8.252 8.483 -0.231 N HA C CA CB H RESID 4 (R): 0.337 -0.540 ----- -2.016 0.115 -0.761 RESID 5 (A): 4.514 -0.146 ----- 0.595 -0.667 0.382 RESID 6 (S): 0.071 0.295 ----- -0.609 0.266 -0.245 RESID 7 (V): 2.402 -0.247 ----- 1.425 -0.307 0.016 RESID 8 (L): -1.316 0.029 ----- -0.371 1.052 -0.069 RESID 9 (S): -1.209 0.229 ----- -0.582 0.766 0.343 RESID 10 (G): 0.872 ----- ----- 0.660 ----- 0.266 RESID 11 (G): 1.220 ----- ----- 0.236 ----- 0.945 RESID 12 (E): -1.986 -0.032 ----- 0.260 1.822 0.183 RESID 13 (L): -0.029 0.064 ----- -0.276 -0.974 -0.014 RESID 14 (D): -2.457 0.100 ----- -0.657 0.089 -0.211 RESID 15 (K): -4.326 0.008 ----- -1.031 0.007 -0.529 RESID 16 (W): 0.146 -0.133 ----- -0.207 1.472 0.374 RESID 17 (E): 11.174 0.358 ----- -2.070 0.327 -0.622 RESID 18 (K): -2.485 0.185 ----- -1.617 0.588 0.102 RESID 19 (I): 3.824 -0.419 ----- -0.453 0.451 -0.541 RESID 20 (R): 1.940 -0.031 ----- 1.679 -0.328 -0.394 RESID 21 (L): 0.095 -0.342 ----- 1.436 -0.308 -0.332 RESID 22 (R): 6.683 0.183 ----- -0.225 1.675 1.657 RESID 23 (P): ----- -0.004 ----- -0.801 -0.447 ----- RESID 24 (G): 4.064 ----- ----- 1.374 ----- 1.025 RESID 25 (G): 1.270 ----- ----- 0.226 ----- 0.765 RESID 26 (K): -1.654 -0.247 ----- 0.961 0.913 0.338 RESID 27 (K): -1.615 -0.279 ----- 1.562 -0.699 -0.047 RESID 28 (Q): 2.438 0.499 ----- -0.560 3.610 0.134 RESID 29 (Y): 0.280 -0.753 ----- 2.252 -2.167 -0.619 RESID 30 (K): -2.791 0.329 ----- -1.179 2.538 1.450 RESID 31 (L): 3.759 0.039 ----- 1.064 -0.924 1.171 RESID 32 (K): -3.328 0.228 ----- -0.509 -0.320 -0.187 RESID 33 (H): 2.550 -0.063 ----- 3.252 2.310 0.223 RESID 34 (I): -1.462 -0.099 ----- -1.000 -0.682 0.364 RESID 35 (V): 3.067 -0.174 ----- -0.191 0.811 -0.681 RESID 36 (W): -2.698 -0.070 ----- 0.184 -0.824 0.760 RESID 37 (A): 0.151 -0.308 ----- -0.000 -0.557 0.175 RESID 38 (S): -2.016 -0.176 ----- 0.199 -0.010 0.573 RESID 39 (R): -0.813 0.012 ----- -0.410 -0.116 0.207 RESID 40 (E): 2.129 -0.167 ----- 0.434 0.798 0.517 RESID 41 (L): -2.396 -0.416 ----- 1.293 -2.392 0.286 RESID 42 (E): -1.614 0.020 ----- 0.297 0.233 -0.403 RESID 43 (R): 1.192 -0.066 ----- 0.645 0.219 0.161 RESID 44 (F): -2.009 -0.111 ----- 0.998 0.605 -0.290 RESID 45 (A): -0.627 0.073 ----- 0.074 -0.558 0.239 RESID 46 (V): 0.967 -0.060 ----- -0.226 0.112 0.161 RESID 47 (N): -1.450 -0.073 ----- -1.044 0.825 -0.474 RESID 48 (P): ----- -0.194 ----- -0.228 -0.168 ----- RESID 49 (G): 0.518 ----- ----- 0.310 ----- -0.007 RESID 50 (L): 0.317 -0.012 ----- 1.241 -0.241 0.269 RESID 51 (L): -5.803 0.067 ----- -0.468 0.502 -0.194 RESID 52 (E): 0.644 -0.327 ----- 3.215 1.637 -0.128 RESID 53 (T): 12.002 -0.120 ----- -1.681 1.531 -0.353 RESID 54 (S): -2.793 -0.235 ----- 0.874 -0.405 0.391 RESID 55 (E): 0.141 -0.254 ----- 0.863 -0.615 0.414 RESID 56 (G): 2.274 ----- ----- 0.654 ----- 0.357 RESID 57 (C): -1.091 -0.090 ----- 0.242 19.928 -0.318 RESID 58 (R): 0.429 0.101 ----- 0.868 -0.255 0.660 RESID 59 (Q): 0.635 -0.009 ----- 0.315 -0.526 0.479 RESID 60 (I): 0.953 -0.063 ----- 0.467 0.085 -0.172 RESID 61 (L): -0.266 -0.218 ----- 1.101 -0.506 0.997 RESID 62 (G): -2.959 ----- ----- 0.307 ----- 0.206 RESID 63 (Q): 0.900 -0.083 ----- 0.239 0.159 0.186 RESID 64 (L): -2.533 0.082 ----- -0.392 2.184 0.747 RESID 65 (Q): -0.895 -0.024 ----- 1.285 -0.466 -0.186 RESID 66 (P): ----- 0.069 ----- 1.104 0.027 ----- RESID 67 (S): -3.547 0.235 ----- -0.847 1.332 0.296 RESID 68 (L): -2.160 -0.047 ----- 0.398 0.550 -0.270 RESID 69 (Q): -2.609 0.005 ----- 0.148 -0.536 -0.132 RESID 70 (T): -5.723 -0.065 ----- -0.126 0.484 -0.210 RESID 71 (G): -1.719 ----- ----- 1.196 ----- 0.081 RESID 72 (S): 0.512 -0.084 ----- 0.202 -1.517 -0.031 RESID 73 (E): 3.329 0.053 ----- -0.935 -0.322 0.152 RESID 74 (E): 0.577 -0.172 ----- 0.631 -0.048 0.793 RESID 75 (L): 1.420 0.100 ----- -0.037 -0.755 -0.026 RESID 76 (R): 0.008 -0.161 ----- -0.060 -1.151 -0.297 RESID 77 (S): -2.739 -0.000 ----- 0.290 -0.315 -0.096 RESID 78 (L): 3.319 0.133 ----- 1.170 0.688 0.052 RESID 79 (Y): 0.482 -0.417 ----- 1.103 0.861 0.798 RESID 80 (N): -0.409 -0.218 ----- -1.043 -0.799 1.034 RESID 81 (T): -2.786 -0.327 ----- 0.623 -0.061 -0.018 RESID 82 (I): 0.357 -0.131 ----- -0.741 -0.876 -0.705 RESID 83 (A): 3.719 -0.144 ----- 1.029 -0.391 1.229 RESID 84 (V): -0.954 -0.513 ----- 2.447 -0.848 0.010 RESID 85 (L): 0.104 -0.137 ----- 0.274 0.622 -0.038 RESID 86 (Y): -0.884 -0.115 ----- 1.209 0.446 0.977 RESID 87 (C): -0.021 0.120 ----- 1.506 20.083 -0.350 RESID 88 (V): 1.917 -0.124 ----- 0.834 0.221 1.095 RESID 89 (H): 3.922 0.227 ----- 1.024 -0.164 1.483 RESID 90 (Q): -1.445 0.133 ----- 1.120 2.483 0.873 RESID 91 (R): -2.971 0.078 ----- -0.042 -1.991 0.131 RESID 92 (I): 0.277 -0.343 ----- 0.508 -1.709 0.131 RESID 93 (D): 5.512 -0.336 ----- 1.901 -1.524 0.213 RESID 94 (V): -2.114 0.064 ----- 0.145 0.894 -0.487 RESID 95 (K): 0.574 -0.085 ----- -0.463 -0.149 0.562 RESID 96 (D): -2.930 0.144 ----- 0.038 1.499 -0.308 RESID 97 (T): -4.065 -0.577 ----- 0.584 1.186 -1.012 RESID 98 (K): -1.247 -0.122 ----- 0.736 0.104 -0.463 RESID 99 (E): -0.497 -0.296 ----- 0.683 0.422 -0.321 RESID 100 (A): -3.525 0.312 ----- 0.404 1.531 -0.187 RESID 101 (L): 1.004 -0.094 ----- 0.476 0.278 0.513 RESID 102 (D): 0.604 -0.050 ----- 0.015 -0.621 0.651 RESID 103 (K): 0.249 0.026 ----- -0.573 -0.933 0.474 RESID 104 (I): 0.660 -0.011 ----- -0.615 -0.386 0.558 RESID 105 (E): 1.798 0.055 ----- -0.181 3.432 -0.027 RESID 106 (E): 0.376 -0.067 ----- 0.265 0.108 0.306 RESID 107 (E): 0.282 -0.165 ----- 0.440 0.079 0.500 RESID 108 (Q): -0.913 0.027 ----- -0.686 0.021 -0.200 RESID 109 (N): -0.150 0.194 ----- -1.190 0.353 0.077 RESID 110 (K): 1.302 0.118 ----- -0.891 0.231 0.109 RESID 111 (S): 1.210 -0.060 ----- -0.658 0.168 0.249 RESID 112 (K): 0.335 0.140 ----- -1.830 0.274 -0.100 RESID 113 (K): 1.964 0.010 ----- 0.711 -0.004 0.470 RESID 114 (K): 3.495 -0.131 ----- 1.158 1.094 0.787 RESID 115 (A): 2.508 -0.280 ----- 1.147 -0.130 0.598 RESID 116 (Q): 0.234 0.004 ----- -1.423 ----- -0.159 RESID 117 (Q): 1.152 0.183 ----- -1.690 1.755 -0.229 RESID 118 (A): 4.954 0.225 ----- -0.889 0.217 0.209 RESID 119 (A): 2.599 -0.228 ----- 2.108 -1.262 0.555 RESID 120 (A): 3.335 0.275 ----- -0.739 1.754 -0.497 RESID 121 (D): 1.570 -0.019 ----- 0.120 -0.592 -0.356 RESID 122 (T): -0.998 -0.025 ----- 0.059 -0.197 0.191 RESID 123 (G): 2.464 ----- ----- 0.381 ----- 0.263 RESID 124 (N): -0.216 0.147 ----- 1.547 0.825 -0.150 RESID 125 (N): 0.923 -0.100 ----- 0.374 -0.759 0.230 RESID 126 (S): -3.912 -0.253 ----- 1.099 -1.076 -0.185 RESID 127 (Q): 0.475 -0.028 ----- 0.165 -0.291 -0.172 RESID 128 (V): -0.966 0.142 ----- -0.804 0.535 -0.337 RESID 129 (S): 3.873 -0.123 ----- -0.778 1.433 0.082 RESID 130 (Q): 2.211 -0.048 ----- 0.941 -0.202 0.394 RESID 131 (N): -0.135 -0.047 ----- -0.463 ----- -0.231 DATA CS_STAT_INFO N RMS: 2.708 ppm Count: 126 Average Difference: -0.289 +/- 2.703 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 138 Average Difference: 0.041 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.011 ppm Count: 129 Average Difference: -0.234 +/- 0.987 ppm DATA CS_STAT_INFO CB RMS: 2.824 ppm Count: 118 Average Difference: -0.465 +/- 2.798 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 126 Average Difference: -0.152 +/- 0.497 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (A): N 123.842 123.842 123.919 -0.077 RESID 3 (A): HA 4.328 4.328 4.669 -0.341 RESID 3 (A): CA 52.537 52.537 51.871 0.666 RESID 3 (A): CB 17.251 17.251 19.328 -2.076 RESID 3 (A): H 8.183 8.183 7.937 0.246 RESID 4 (R): N 120.165 120.165 122.479 -2.314 RESID 4 (R): HA 4.256 4.256 4.380 -0.124 RESID 4 (R): CA 55.965 55.965 55.734 0.231 RESID 4 (R): CB 30.961 30.961 31.002 -0.041 RESID 4 (R): H 8.429 8.429 8.468 -0.039 RESID 5 (A): N 125.165 125.165 123.622 1.543 RESID 5 (A): HA 4.282 4.282 4.552 -0.270 RESID 5 (A): CA 52.371 52.371 51.399 0.972 RESID 5 (A): CB 19.672 19.672 21.117 -1.445 RESID 5 (A): H 8.370 8.370 8.131 0.239 RESID 6 (S): N 114.540 114.540 115.531 -0.991 RESID 6 (S): HA 4.479 4.479 4.131 0.348 RESID 6 (S): CA 57.804 57.804 58.350 -0.546 RESID 6 (S): CB 64.034 64.034 63.824 0.210 RESID 6 (S): H 8.134 8.134 8.371 -0.237 RESID 7 (V): N 121.415 121.415 118.900 2.515 RESID 7 (V): HA 3.617 3.617 3.900 -0.283 RESID 7 (V): CA 65.711 65.711 64.214 1.497 RESID 7 (V): CB 31.936 31.936 32.130 -0.194 RESID 7 (V): H 8.119 8.119 8.101 0.018 RESID 8 (L): N 115.478 115.478 117.478 -2.000 RESID 8 (L): HA 4.914 4.914 4.722 0.192 RESID 8 (L): CA 52.475 52.475 53.018 -0.543 RESID 8 (L): CB 44.314 44.314 43.464 0.850 RESID 8 (L): H 7.382 7.382 7.830 -0.448 RESID 9 (S): N 118.290 118.290 119.218 -0.928 RESID 9 (S): HA 4.606 4.606 4.374 0.232 RESID 9 (S): CA 57.197 57.197 57.951 -0.754 RESID 9 (S): CB 65.426 65.426 64.545 0.881 RESID 9 (S): H 9.166 9.166 8.813 0.353 RESID 10 (G): N 109.228 109.228 108.371 0.857 RESID 10 (G): CA 47.674 47.674 47.086 0.589 RESID 10 (G): H 8.959 8.959 8.629 0.330 RESID 11 (G): N 111.102 111.102 109.734 1.368 RESID 11 (G): CA 46.661 46.661 46.423 0.238 RESID 11 (G): H 8.782 8.782 7.767 1.015 RESID 12 (E): N 120.165 120.165 121.949 -1.784 RESID 12 (E): HA 3.950 3.950 4.052 -0.102 RESID 12 (E): CA 59.096 59.096 58.514 0.582 RESID 12 (E): CB 31.290 31.290 29.443 1.847 RESID 12 (E): H 7.751 7.751 7.617 0.134 RESID 13 (L): N 121.415 121.415 121.936 -0.521 RESID 13 (L): HA 4.108 4.108 4.088 0.020 RESID 13 (L): CA 58.062 58.062 58.246 -0.184 RESID 13 (L): CB 40.936 40.936 41.813 -0.877 RESID 13 (L): H 8.340 8.340 8.266 0.074 RESID 14 (D): N 116.415 116.415 119.957 -3.542 RESID 14 (D): HA 4.393 4.393 4.314 0.079 RESID 14 (D): CA 57.136 57.136 58.138 -1.002 RESID 14 (D): CB 41.086 41.086 40.605 0.481 RESID 14 (D): H 7.574 7.574 7.825 -0.251 RESID 15 (K): N 115.478 115.478 119.876 -4.398 RESID 15 (K): HA 4.046 4.046 4.084 -0.038 RESID 15 (K): CA 58.402 58.402 59.392 -0.990 RESID 15 (K): CB 32.359 32.359 32.347 0.012 RESID 15 (K): H 7.117 7.117 7.692 -0.575 RESID 16 (W): N 121.693 121.693 121.385 0.308 RESID 16 (W): HA 4.025 4.025 4.169 -0.144 RESID 16 (W): CA 60.286 60.286 60.407 -0.121 RESID 16 (W): CB 31.113 31.113 29.649 1.464 RESID 16 (W): H 8.646 8.646 7.988 0.658 RESID 17 (E): N 127.710 127.710 116.825 10.885 RESID 17 (E): HA 4.691 4.691 4.339 0.352 RESID 17 (E): CA 56.769 56.769 58.953 -2.184 RESID 17 (E): CB 29.745 29.745 29.421 0.324 RESID 17 (E): H 7.571 7.571 8.334 -0.763 RESID 18 (K): N 115.790 115.790 118.462 -2.672 RESID 18 (K): HA 4.497 4.497 4.171 0.326 RESID 18 (K): CA 55.569 55.569 57.846 -2.277 RESID 18 (K): CB 33.939 33.939 33.290 0.649 RESID 18 (K): H 7.456 7.456 7.401 0.055 RESID 19 (I): N 124.228 124.228 118.979 5.249 RESID 19 (I): HA 3.557 3.557 4.080 -0.523 RESID 19 (I): CA 63.120 63.120 63.478 -0.359 RESID 19 (I): CB 38.182 38.182 37.805 0.377 RESID 19 (I): H 7.633 7.633 7.977 -0.344 RESID 20 (R): N 125.790 125.790 123.284 2.506 RESID 20 (R): HA 4.428 4.428 4.489 -0.061 RESID 20 (R): CA 56.495 56.495 54.688 1.807 RESID 20 (R): CB 31.537 31.537 31.882 -0.345 RESID 20 (R): H 8.031 8.031 7.812 0.219 RESID 21 (L): N 120.165 120.165 120.239 -0.074 RESID 21 (L): HA 3.431 3.431 3.847 -0.416 RESID 21 (L): CA 58.235 58.235 56.919 1.315 RESID 21 (L): CB 41.554 41.554 41.944 -0.390 RESID 21 (L): H 7.810 7.810 8.309 -0.499 RESID 22 (R): N 119.540 119.540 115.373 4.167 RESID 22 (R): HA 4.845 4.845 4.661 0.184 RESID 22 (R): CA 52.844 52.844 53.387 -0.543 RESID 22 (R): CB 31.617 31.617 32.551 -0.934 RESID 22 (R): H 8.974 8.974 7.452 1.522 RESID 23 (P): HA 4.360 4.360 4.380 -0.020 RESID 23 (P): CA 63.436 63.436 64.710 -1.274 RESID 23 (P): CB 31.565 31.565 32.101 -0.536 RESID 24 (G): N 112.665 112.665 106.174 6.491 RESID 24 (G): CA 45.805 45.805 44.011 1.794 RESID 24 (G): H 9.138 9.138 8.032 1.106 RESID 25 (G): N 107.978 107.978 107.175 0.803 RESID 25 (G): CA 44.572 44.572 44.255 0.317 RESID 25 (G): H 8.134 8.134 7.275 0.859 RESID 26 (K): N 117.665 117.665 119.213 -1.548 RESID 26 (K): HA 4.264 4.264 4.491 -0.227 RESID 26 (K): CA 56.853 56.853 56.567 0.286 RESID 26 (K): CB 34.056 34.056 32.613 1.443 RESID 26 (K): H 8.665 8.665 8.309 0.356 RESID 27 (K): N 117.925 117.925 118.943 -1.018 RESID 27 (K): HA 4.311 4.311 4.532 -0.221 RESID 27 (K): CA 57.211 57.211 55.424 1.787 RESID 27 (K): CB 33.878 33.878 35.354 -1.476 RESID 27 (K): H 7.817 7.817 7.656 0.161 RESID 28 (Q): N 122.978 122.978 119.452 3.526 RESID 28 (Q): HA 4.816 4.816 4.339 0.477 RESID 28 (Q): CA 54.473 54.473 54.758 -0.285 RESID 28 (Q): CB 34.054 34.054 30.292 3.762 RESID 28 (Q): H 8.458 8.458 8.295 0.163 RESID 29 (Y): N 119.540 119.540 119.459 0.081 RESID 29 (Y): HA 3.732 3.732 4.515 -0.783 RESID 29 (Y): CA 61.010 61.010 58.981 2.029 RESID 29 (Y): CB 37.216 37.216 39.390 -2.174 RESID 29 (Y): H 7.824 7.824 8.536 -0.712 RESID 30 (K): N 117.978 117.978 120.310 -2.332 RESID 30 (K): HA 5.216 5.216 4.917 0.299 RESID 30 (K): CA 54.065 54.065 54.948 -0.883 RESID 30 (K): CB 38.588 38.588 35.864 2.724 RESID 30 (K): H 10.610 10.610 9.158 1.452 RESID 31 (L): N 128.602 128.602 122.874 5.728 RESID 31 (L): HA 4.181 4.181 4.072 0.109 RESID 31 (L): CA 59.234 59.234 58.359 0.875 RESID 31 (L): CB 41.002 41.002 41.637 -0.635 RESID 31 (L): H 9.991 9.991 9.008 0.983 RESID 32 (K): N 115.165 115.165 119.427 -4.262 RESID 32 (K): HA 4.145 4.145 3.940 0.205 RESID 32 (K): CA 59.097 59.097 59.337 -0.240 RESID 32 (K): CB 31.559 31.559 31.928 -0.369 RESID 32 (K): H 8.399 8.399 8.559 -0.160 RESID 33 (H): N 119.540 119.540 116.676 2.864 RESID 33 (H): HA 4.604 4.604 4.713 -0.109 RESID 33 (H): CA 62.891 62.891 59.438 3.453 RESID 33 (H): CB 32.784 32.784 30.409 2.375 RESID 33 (H): H 8.193 8.193 7.891 0.302 RESID 34 (I): N 119.540 119.540 120.633 -1.093 RESID 34 (I): HA 3.794 3.794 3.890 -0.096 RESID 34 (I): CA 63.848 63.848 64.678 -0.830 RESID 34 (I): CB 36.979 36.979 37.741 -0.762 RESID 34 (I): H 7.898 7.898 7.555 0.343 RESID 35 (V): N 122.040 122.040 118.862 3.178 RESID 35 (V): HA 3.612 3.612 3.888 -0.276 RESID 35 (V): CA 66.746 66.746 65.598 1.148 RESID 35 (V): CB 32.142 32.142 31.303 0.839 RESID 35 (V): H 7.706 7.706 8.496 -0.790 RESID 36 (W): N 119.986 119.986 122.310 -2.324 RESID 36 (W): HA 4.233 4.233 4.250 -0.017 RESID 36 (W): CA 62.110 62.110 61.981 0.129 RESID 36 (W): CB 28.412 28.412 29.350 -0.938 RESID 36 (W): H 8.452 8.452 7.843 0.609 RESID 37 (A): N 120.478 120.478 119.734 0.744 RESID 37 (A): HA 3.392 3.392 3.674 -0.282 RESID 37 (A): CA 55.137 55.137 54.802 0.335 RESID 37 (A): CB 17.430 17.430 18.229 -0.799 RESID 37 (A): H 8.311 8.311 8.137 0.174 RESID 38 (S): N 111.415 111.415 115.117 -3.702 RESID 38 (S): HA 3.906 3.906 4.041 -0.135 RESID 38 (S): CA 62.801 62.801 62.411 0.390 RESID 38 (S): CB 62.829 62.829 63.040 -0.211 RESID 38 (S): H 8.259 8.259 7.594 0.665 RESID 39 (R): N 119.852 119.852 121.522 -1.670 RESID 39 (R): HA 4.146 4.146 3.971 0.175 RESID 39 (R): CA 58.410 58.410 59.497 -1.087 RESID 39 (R): CB 30.008 30.008 30.332 -0.324 RESID 39 (R): H 7.559 7.559 7.550 0.009 RESID 40 (E): N 121.102 121.102 119.434 1.668 RESID 40 (E): HA 3.787 3.787 3.789 -0.002 RESID 40 (E): CA 58.281 58.281 58.486 -0.205 RESID 40 (E): CB 29.674 29.674 28.841 0.833 RESID 40 (E): H 8.222 8.222 7.494 0.728 RESID 41 (L): N 117.040 117.040 120.214 -3.174 RESID 41 (L): HA 3.960 3.960 4.045 -0.085 RESID 41 (L): CA 58.297 58.297 57.802 0.495 RESID 41 (L): CB 40.180 40.180 42.065 -1.885 RESID 41 (L): H 8.016 8.016 7.845 0.171 RESID 42 (E): N 117.352 117.352 118.916 -1.564 RESID 42 (E): HA 4.127 4.127 3.979 0.148 RESID 42 (E): CA 59.571 59.571 59.017 0.554 RESID 42 (E): CB 29.665 29.665 29.289 0.376 RESID 42 (E): H 7.559 7.559 7.752 -0.193 RESID 43 (R): N 119.540 119.540 118.836 0.704 RESID 43 (R): HA 4.027 4.027 4.004 0.023 RESID 43 (R): CA 58.601 58.601 58.273 0.328 RESID 43 (R): CB 29.665 29.665 30.116 -0.451 RESID 43 (R): H 7.647 7.647 7.189 0.458 RESID 44 (F): N 117.665 117.665 118.252 -0.587 RESID 44 (F): HA 4.616 4.616 4.645 -0.029 RESID 44 (F): CA 57.425 57.425 56.424 1.001 RESID 44 (F): CB 39.154 39.154 38.142 1.012 RESID 44 (F): H 7.529 7.529 7.608 -0.079 RESID 45 (A): N 118.915 118.915 119.672 -0.757 RESID 45 (A): HA 4.015 4.015 3.960 0.055 RESID 45 (A): CA 53.414 53.414 53.239 0.175 RESID 45 (A): CB 16.281 16.281 17.147 -0.866 RESID 45 (A): H 7.928 7.928 7.719 0.209 RESID 46 (V): N 119.540 119.540 119.230 0.310 RESID 46 (V): HA 4.095 4.095 4.208 -0.113 RESID 46 (V): CA 60.789 60.789 60.216 0.573 RESID 46 (V): CB 33.420 33.420 32.572 0.848 RESID 46 (V): H 7.765 7.765 7.641 0.124 RESID 47 (N): N 125.790 125.790 127.560 -1.770 RESID 47 (N): HA 4.646 4.646 4.712 -0.066 RESID 47 (N): CA 50.997 50.997 52.668 -1.671 RESID 47 (N): CB 39.086 39.086 38.496 0.590 RESID 47 (N): H 8.399 8.399 8.825 -0.426 RESID 48 (P): HA 4.222 4.222 4.406 -0.184 RESID 48 (P): CA 64.314 64.314 64.659 -0.345 RESID 48 (P): CB 31.740 31.740 31.926 -0.186 RESID 49 (G): N 108.290 108.290 107.537 0.753 RESID 49 (G): CA 46.530 46.530 46.277 0.253 RESID 49 (G): H 8.620 8.620 8.655 -0.035 RESID 50 (L): N 121.728 121.728 121.575 0.153 RESID 50 (L): HA 4.137 4.137 4.137 0.000 RESID 50 (L): CA 57.299 57.299 56.071 1.228 RESID 50 (L): CB 41.563 41.563 41.863 -0.300 RESID 50 (L): H 7.765 7.765 7.519 0.246 RESID 51 (L): N 112.040 112.040 118.171 -6.131 RESID 51 (L): HA 4.226 4.226 4.143 0.083 RESID 51 (L): CA 56.507 56.507 57.389 -0.882 RESID 51 (L): CB 42.490 42.490 42.197 0.293 RESID 51 (L): H 7.412 7.412 7.668 -0.256 RESID 52 (E): N 114.540 114.540 113.710 0.830 RESID 52 (E): HA 4.055 4.055 4.384 -0.329 RESID 52 (E): CA 58.384 58.384 55.140 3.244 RESID 52 (E): CB 31.058 31.058 29.417 1.641 RESID 52 (E): H 7.500 7.500 7.506 -0.006 RESID 53 (T): N 122.978 122.978 110.881 12.097 RESID 53 (T): HA 4.402 4.402 4.570 -0.168 RESID 53 (T): CA 58.306 58.306 60.572 -2.266 RESID 53 (T): CB 73.222 73.222 71.644 1.578 RESID 53 (T): H 7.235 7.235 7.636 -0.401 RESID 54 (S): N 119.228 119.228 121.554 -2.326 RESID 54 (S): HA 4.043 4.043 4.298 -0.255 RESID 54 (S): CA 62.657 62.657 61.418 1.239 RESID 54 (S): CB 62.562 62.562 62.846 -0.284 RESID 54 (S): H 9.313 9.313 8.939 0.374 RESID 55 (E): N 121.233 121.233 120.714 0.519 RESID 55 (E): HA 4.069 4.069 4.360 -0.291 RESID 55 (E): CA 59.675 59.675 58.740 0.935 RESID 55 (E): CB 28.999 28.999 29.400 -0.401 RESID 55 (E): H 8.975 8.975 8.476 0.499 RESID 56 (G): N 110.790 110.790 108.625 2.165 RESID 56 (G): CA 47.866 47.866 47.149 0.717 RESID 56 (G): H 8.517 8.517 8.177 0.340 RESID 57 (C): N 118.602 118.602 118.960 -0.358 RESID 57 (C): HA 4.024 4.024 4.133 -0.109 RESID 57 (C): CA 64.602 64.602 64.038 0.564 RESID 57 (C): CB 47.795 47.795 28.004 19.791 RESID 57 (C): H 8.134 8.134 8.609 -0.475 RESID 58 (R): N 119.540 119.540 119.147 0.393 RESID 58 (R): HA 3.550 3.550 3.556 -0.006 RESID 58 (R): CA 59.707 59.707 58.946 0.761 RESID 58 (R): CB 29.449 29.449 29.911 -0.462 RESID 58 (R): H 8.488 8.488 7.575 0.913 RESID 59 (Q): N 119.852 119.852 119.581 0.271 RESID 59 (Q): HA 4.052 4.052 4.013 0.039 RESID 59 (Q): CA 59.400 59.400 58.975 0.425 RESID 59 (Q): CB 28.234 28.234 28.602 -0.368 RESID 59 (Q): H 8.016 8.016 7.604 0.412 RESID 60 (I): N 120.790 120.790 118.749 2.041 RESID 60 (I): HA 3.612 3.612 3.728 -0.116 RESID 60 (I): CA 65.651 65.651 65.073 0.578 RESID 60 (I): CB 37.850 37.850 37.890 -0.040 RESID 60 (I): H 8.163 8.163 8.169 -0.006 RESID 61 (L): N 118.915 118.915 118.172 0.743 RESID 61 (L): HA 3.895 3.895 4.246 -0.351 RESID 61 (L): CA 58.654 58.654 57.049 1.605 RESID 61 (L): CB 40.776 40.776 41.378 -0.602 RESID 61 (L): H 8.370 8.370 7.719 0.651 RESID 62 (G): N 104.332 104.332 106.238 -1.906 RESID 62 (G): CA 47.184 47.184 46.632 0.552 RESID 62 (G): H 7.883 7.883 7.938 -0.055 RESID 63 (Q): N 119.852 119.852 119.094 0.758 RESID 63 (Q): HA 4.148 4.148 4.314 -0.166 RESID 63 (Q): CA 57.873 57.873 57.546 0.327 RESID 63 (Q): CB 29.115 29.115 29.458 -0.343 RESID 63 (Q): H 7.795 7.795 7.394 0.402 RESID 64 (L): N 117.040 117.040 119.097 -2.057 RESID 64 (L): HA 4.258 4.258 4.068 0.190 RESID 64 (L): CA 56.183 56.183 56.330 -0.147 RESID 64 (L): CB 44.198 44.198 41.826 2.372 RESID 64 (L): H 8.252 8.252 7.464 0.788 RESID 65 (Q): N 118.915 118.915 118.157 0.758 RESID 65 (Q): HA 3.779 3.779 3.785 -0.006 RESID 65 (Q): CA 61.547 61.547 59.515 2.032 RESID 65 (Q): CB 25.864 25.864 27.750 -1.886 RESID 65 (Q): H 8.104 8.104 7.976 0.128 RESID 66 (P): HA 4.383 4.383 4.284 0.099 RESID 66 (P): CA 65.917 65.917 64.544 1.373 RESID 66 (P): CB 31.099 31.099 31.271 -0.172 RESID 67 (S): N 111.415 111.415 112.509 -1.094 RESID 67 (S): HA 4.493 4.493 4.622 -0.129 RESID 67 (S): CA 59.696 59.696 56.237 3.459 RESID 67 (S): CB 64.031 64.031 62.690 1.341 RESID 67 (S): H 7.824 7.824 7.446 0.378 RESID 68 (L): N 121.102 121.102 121.000 0.102 RESID 68 (L): HA 3.816 3.816 4.026 -0.210 RESID 68 (L): CA 57.948 57.948 57.326 0.622 RESID 68 (L): CB 41.769 41.769 41.833 -0.064 RESID 68 (L): H 7.647 7.647 7.312 0.335 RESID 69 (Q): N 116.415 116.415 118.120 -1.705 RESID 69 (Q): HA 4.069 4.069 4.188 -0.119 RESID 69 (Q): CA 58.470 58.470 58.009 0.461 RESID 69 (Q): CB 28.428 28.428 29.235 -0.807 RESID 69 (Q): H 8.060 8.060 8.438 -0.378 RESID 70 (T): N 106.728 106.728 111.334 -4.606 RESID 70 (T): HA 4.481 4.481 4.474 0.007 RESID 70 (T): CA 61.291 61.291 61.193 0.098 RESID 70 (T): CB 69.415 69.415 68.598 0.817 RESID 70 (T): H 7.515 7.515 8.004 -0.489 RESID 71 (G): N 109.540 109.540 109.323 0.217 RESID 71 (G): CA 45.553 45.553 43.838 1.715 RESID 71 (G): H 7.692 7.692 7.385 0.307 RESID 72 (S): N 114.540 114.540 114.588 -0.048 RESID 72 (S): HA 4.625 4.625 4.675 -0.050 RESID 72 (S): CA 57.319 57.319 56.997 0.322 RESID 72 (S): CB 64.599 64.599 65.966 -1.367 RESID 72 (S): H 8.045 8.045 8.021 0.024 RESID 73 (E): N 124.228 124.228 121.161 3.067 RESID 73 (E): HA 4.087 4.087 4.034 0.053 RESID 73 (E): CA 59.380 59.380 60.440 -1.060 RESID 73 (E): CB 29.302 29.302 29.558 -0.256 RESID 73 (E): H 9.092 9.092 9.042 0.050 RESID 74 (E): N 120.165 120.165 119.257 0.908 RESID 74 (E): HA 4.258 4.258 4.427 -0.169 RESID 74 (E): CA 60.306 60.306 59.104 1.202 RESID 74 (E): CB 29.462 29.462 29.095 0.367 RESID 74 (E): H 8.665 8.665 8.567 0.098 RESID 75 (L): N 121.415 121.415 121.039 0.376 RESID 75 (L): HA 4.183 4.183 4.038 0.145 RESID 75 (L): CA 57.932 57.932 58.197 -0.265 RESID 75 (L): CB 41.178 41.178 41.971 -0.793 RESID 75 (L): H 7.765 7.765 7.584 0.181 RESID 76 (R): N 119.228 119.228 118.853 0.375 RESID 76 (R): HA 3.933 3.933 3.922 0.011 RESID 76 (R): CA 59.682 59.682 59.891 -0.209 RESID 76 (R): CB 29.197 29.197 30.110 -0.913 RESID 76 (R): H 7.868 7.868 8.241 -0.373 RESID 77 (S): N 114.228 114.228 115.655 -1.427 RESID 77 (S): HA 4.263 4.263 4.296 -0.033 RESID 77 (S): CA 62.668 62.668 61.929 0.739 RESID 77 (S): CB 62.849 62.849 62.784 0.065 RESID 77 (S): H 8.576 8.576 8.021 0.555 RESID 78 (L): N 125.790 125.790 123.202 2.588 RESID 78 (L): HA 4.421 4.421 4.303 0.118 RESID 78 (L): CA 58.962 58.962 58.239 0.723 RESID 78 (L): CB 41.918 41.918 41.176 0.742 RESID 78 (L): H 8.458 8.458 8.336 0.122 RESID 79 (Y): N 119.852 119.852 119.412 0.440 RESID 79 (Y): HA 3.661 3.661 4.092 -0.431 RESID 79 (Y): CA 62.802 62.802 61.771 1.031 RESID 79 (Y): CB 39.194 39.194 38.309 0.886 RESID 79 (Y): H 8.694 8.694 8.664 0.030 RESID 80 (N): N 117.040 117.040 116.112 0.928 RESID 80 (N): HA 4.284 4.284 4.563 -0.279 RESID 80 (N): CA 55.787 55.787 56.117 -0.330 RESID 80 (N): CB 37.839 37.839 38.379 -0.540 RESID 80 (N): H 8.871 8.871 8.009 0.862 RESID 81 (T): N 115.790 115.790 118.143 -2.353 RESID 81 (T): HA 3.945 3.945 4.371 -0.426 RESID 81 (T): CA 67.855 67.855 66.465 1.390 RESID 81 (T): CB 69.140 69.140 69.476 -0.336 RESID 81 (T): H 8.119 8.119 7.868 0.251 RESID 82 (I): N 121.102 121.102 121.850 -0.748 RESID 82 (I): HA 3.668 3.668 3.789 -0.121 RESID 82 (I): CA 64.520 64.520 65.615 -1.095 RESID 82 (I): CB 36.486 36.486 37.404 -0.918 RESID 82 (I): H 8.090 8.090 8.607 -0.517 RESID 83 (A): N 125.165 125.165 121.703 3.462 RESID 83 (A): HA 3.891 3.891 3.952 -0.061 RESID 83 (A): CA 55.855 55.855 55.202 0.653 RESID 83 (A): CB 17.841 17.841 18.075 -0.234 RESID 83 (A): H 8.782 8.782 7.662 1.120 RESID 84 (V): N 117.665 117.665 118.283 -0.618 RESID 84 (V): HA 3.328 3.328 3.744 -0.416 RESID 84 (V): CA 67.465 67.465 65.511 1.954 RESID 84 (V): CB 30.695 30.695 31.127 -0.432 RESID 84 (V): H 7.795 7.795 7.659 0.136 RESID 85 (L): N 122.040 122.040 122.076 -0.036 RESID 85 (L): HA 3.815 3.815 3.995 -0.180 RESID 85 (L): CA 58.310 58.310 57.734 0.576 RESID 85 (L): CB 42.148 42.148 41.727 0.421 RESID 85 (L): H 8.163 8.163 8.417 -0.254 RESID 86 (Y): N 118.915 118.915 120.185 -1.270 RESID 86 (Y): HA 3.912 3.912 4.024 -0.112 RESID 86 (Y): CA 62.818 62.818 61.690 1.128 RESID 86 (Y): CB 38.287 38.287 37.892 0.395 RESID 86 (Y): H 9.062 9.062 8.410 0.652 RESID 87 (C): N 116.102 116.102 115.963 0.139 RESID 87 (C): HA 3.794 3.794 3.797 -0.003 RESID 87 (C): CA 65.966 65.966 64.463 1.503 RESID 87 (C): CB 46.557 46.557 27.041 19.516 RESID 87 (C): H 7.515 7.515 7.776 -0.261 RESID 88 (V): N 119.978 119.978 118.911 1.067 RESID 88 (V): HA 3.878 3.878 3.789 0.089 RESID 88 (V): CA 66.421 66.421 65.836 0.585 RESID 88 (V): CB 31.587 31.587 31.617 -0.030 RESID 88 (V): H 8.429 8.429 7.395 1.034 RESID 89 (H): N 118.915 118.915 115.081 3.834 RESID 89 (H): HA 4.875 4.875 4.577 0.298 RESID 89 (H): CA 57.120 57.120 56.435 0.685 RESID 89 (H): CB 29.083 29.083 28.845 0.238 RESID 89 (H): H 8.797 8.797 7.114 1.683 RESID 90 (Q): N 116.728 116.728 117.947 -1.219 RESID 90 (Q): HA 4.385 4.385 4.239 0.146 RESID 90 (Q): CA 55.289 55.289 56.990 -1.701 RESID 90 (Q): CB 30.952 30.952 29.875 1.077 RESID 90 (Q): H 7.986 7.986 7.583 0.403 RESID 91 (R): N 115.165 115.165 116.646 -1.481 RESID 91 (R): HA 4.013 4.013 4.322 -0.309 RESID 91 (R): CA 57.183 57.183 56.155 1.028 RESID 91 (R): CB 26.049 26.049 31.828 -5.779 RESID 91 (R): H 7.883 7.883 7.679 0.204 RESID 92 (I): N 120.087 120.087 122.233 -2.146 RESID 92 (I): HA 3.985 3.985 4.090 -0.105 RESID 92 (I): CA 60.656 60.656 62.480 -1.823 RESID 92 (I): CB 38.930 38.930 38.309 0.620 RESID 92 (I): H 8.335 8.335 7.767 0.568 RESID 93 (D): N 129.228 129.228 128.032 1.196 RESID 93 (D): HA 4.485 4.485 4.743 -0.258 RESID 93 (D): CA 55.043 55.043 52.001 3.042 RESID 93 (D): CB 40.396 40.396 39.925 0.471 RESID 93 (D): H 8.620 8.620 8.517 0.103 RESID 94 (V): N 115.790 115.790 115.577 0.213 RESID 94 (V): HA 4.633 4.633 4.167 0.466 RESID 94 (V): CA 59.120 59.120 61.941 -2.821 RESID 94 (V): CB 35.512 35.512 32.133 3.379 RESID 94 (V): H 7.751 7.751 7.391 0.360 RESID 95 (K): N 118.915 118.915 119.747 -0.832 RESID 95 (K): HA 4.393 4.393 4.358 0.035 RESID 95 (K): CA 56.671 56.671 57.203 -0.532 RESID 95 (K): CB 34.008 34.008 34.468 -0.460 RESID 95 (K): H 9.239 9.239 8.647 0.592 RESID 96 (D): N 112.040 112.040 113.098 -1.058 RESID 96 (D): HA 5.562 5.562 5.169 0.393 RESID 96 (D): CA 52.829 52.829 52.272 0.557 RESID 96 (D): CB 44.604 44.604 43.641 0.963 RESID 96 (D): H 7.412 7.412 7.472 -0.060 RESID 97 (T): N 109.540 109.540 114.065 -4.525 RESID 97 (T): HA 3.661 3.661 4.003 -0.342 RESID 97 (T): CA 65.947 65.947 66.770 -0.823 RESID 97 (T): CB 70.285 70.285 68.982 1.303 RESID 97 (T): H 7.250 7.250 8.252 -1.002 RESID 98 (K): N 121.102 121.102 122.165 -1.063 RESID 98 (K): HA 3.945 3.945 3.964 -0.019 RESID 98 (K): CA 59.628 59.628 59.574 0.054 RESID 98 (K): CB 31.927 31.927 31.868 0.059 RESID 98 (K): H 7.868 7.868 8.231 -0.363 RESID 99 (E): N 119.228 119.228 118.484 0.744 RESID 99 (E): HA 4.077 4.077 4.015 0.062 RESID 99 (E): CA 59.795 59.795 59.686 0.109 RESID 99 (E): CB 30.246 30.246 29.500 0.746 RESID 99 (E): H 8.384 8.384 8.632 -0.248 RESID 100 (A): N 118.915 118.915 121.372 -2.457 RESID 100 (A): HA 4.386 4.386 4.119 0.267 RESID 100 (A): CA 55.396 55.396 54.930 0.466 RESID 100 (A): CB 19.759 19.759 18.378 1.381 RESID 100 (A): H 7.382 7.382 7.662 -0.280 RESID 101 (L): N 117.978 117.978 119.596 -1.618 RESID 101 (L): HA 4.020 4.020 4.125 -0.105 RESID 101 (L): CA 57.975 57.975 57.772 0.203 RESID 101 (L): CB 41.493 41.493 41.020 0.473 RESID 101 (L): H 8.119 8.119 7.878 0.241 RESID 102 (D): N 120.478 120.478 119.980 0.498 RESID 102 (D): HA 4.367 4.367 4.368 -0.001 RESID 102 (D): CA 57.352 57.352 57.450 -0.098 RESID 102 (D): CB 39.722 39.722 40.688 -0.966 RESID 102 (D): H 8.679 8.679 8.057 0.622 RESID 103 (K): N 120.165 120.165 119.194 0.971 RESID 103 (K): HA 4.164 4.164 4.044 0.120 RESID 103 (K): CA 58.364 58.364 59.333 -0.969 RESID 103 (K): CB 31.532 31.532 32.389 -0.857 RESID 103 (K): H 8.207 8.207 8.082 0.125 RESID 104 (I): N 119.852 119.852 118.967 0.885 RESID 104 (I): HA 3.810 3.810 3.771 0.039 RESID 104 (I): CA 64.608 64.608 65.415 -0.807 RESID 104 (I): CB 37.434 37.434 37.983 -0.549 RESID 104 (I): H 8.163 8.163 7.628 0.535 RESID 105 (E): N 121.415 121.415 120.517 0.898 RESID 105 (E): HA 4.035 4.035 3.923 0.112 RESID 105 (E): CA 59.634 59.634 60.045 -0.411 RESID 105 (E): CB 32.756 32.756 29.419 3.337 RESID 105 (E): H 8.001 8.001 8.459 -0.458 RESID 106 (E): N 119.228 119.228 118.893 0.335 RESID 106 (E): HA 4.090 4.090 4.088 0.002 RESID 106 (E): CA 59.267 59.267 59.304 -0.037 RESID 106 (E): CB 29.597 29.597 29.724 -0.127 RESID 106 (E): H 8.031 8.031 8.347 -0.316 RESID 107 (E): N 118.915 118.915 119.199 -0.284 RESID 107 (E): HA 4.073 4.073 4.114 -0.041 RESID 107 (E): CA 59.341 59.341 58.931 0.409 RESID 107 (E): CB 29.870 29.870 29.286 0.584 RESID 107 (E): H 8.016 8.016 7.754 0.262 RESID 108 (Q): N 118.290 118.290 119.152 -0.862 RESID 108 (Q): HA 4.147 4.147 4.176 -0.029 RESID 108 (Q): CA 58.407 58.407 58.312 0.095 RESID 108 (Q): CB 28.845 28.845 28.813 0.032 RESID 108 (Q): H 8.252 8.252 7.644 0.608 RESID 109 (N): N 118.290 118.290 117.793 0.497 RESID 109 (N): HA 4.617 4.617 4.431 0.186 RESID 109 (N): CA 54.882 54.882 56.255 -1.373 RESID 109 (N): CB 38.525 38.525 38.565 -0.040 RESID 109 (N): H 8.252 8.252 8.005 0.247 RESID 110 (K): N 120.478 120.478 119.387 1.091 RESID 110 (K): HA 4.230 4.230 4.126 0.104 RESID 110 (K): CA 58.311 58.311 59.050 -0.738 RESID 110 (K): CB 32.691 32.691 32.643 0.048 RESID 110 (K): H 8.031 8.031 7.773 0.258 RESID 111 (S): N 114.540 114.540 114.974 -0.434 RESID 111 (S): HA 4.368 4.368 4.193 0.175 RESID 111 (S): CA 59.764 59.764 61.136 -1.372 RESID 111 (S): CB 63.442 63.442 63.077 0.365 RESID 111 (S): H 8.031 8.031 7.629 0.402 RESID 112 (K): N 122.040 122.040 122.080 -0.040 RESID 112 (K): HA 4.245 4.245 3.928 0.317 RESID 112 (K): CA 57.329 57.329 59.815 -2.486 RESID 112 (K): CB 32.775 32.775 32.467 0.308 RESID 112 (K): H 7.957 7.957 7.818 0.139 RESID 113 (K): N 120.790 120.790 117.264 3.526 RESID 113 (K): HA 4.150 4.150 4.036 0.114 RESID 113 (K): CA 59.134 59.134 59.374 -0.240 RESID 113 (K): CB 32.766 32.766 32.019 0.747 RESID 113 (K): H 8.016 8.016 7.824 0.192 RESID 114 (K): N 121.728 121.728 118.816 2.912 RESID 114 (K): HA 4.263 4.263 4.080 0.183 RESID 114 (K): CA 57.185 57.185 59.154 -1.969 RESID 114 (K): CB 32.857 32.857 32.593 0.264 RESID 114 (K): H 8.119 8.119 7.616 0.503 RESID 115 (A): N 124.228 124.228 121.052 3.176 RESID 115 (A): HA 4.268 4.268 4.179 0.089 RESID 115 (A): CA 53.035 53.035 54.595 -1.560 RESID 115 (A): CB 19.038 19.038 18.495 0.543 RESID 115 (A): H 8.178 8.178 7.859 0.319 RESID 116 (Q): N 119.228 119.228 115.056 4.172 RESID 116 (Q): HA 4.248 4.248 4.530 -0.282 RESID 116 (Q): CA 56.549 56.549 55.267 1.282 RESID 116 (Q): H 8.237 8.237 7.721 0.516 RESID 117 (Q): N 120.478 120.478 119.486 0.992 RESID 117 (Q): HA 4.269 4.269 4.249 0.020 RESID 117 (Q): CA 56.324 56.324 57.775 -1.451 RESID 117 (Q): CB 29.606 29.606 29.214 0.392 RESID 117 (Q): H 8.266 8.266 7.932 0.334 RESID 118 (A): N 124.852 124.852 121.713 3.139 RESID 118 (A): HA 4.276 4.276 4.054 0.222 RESID 118 (A): CA 52.837 52.837 53.888 -1.051 RESID 118 (A): CB 19.062 19.062 18.579 0.483 RESID 118 (A): H 8.266 8.266 8.571 -0.305 RESID 119 (A): N 122.978 122.978 119.334 3.644 RESID 119 (A): HA 4.294 4.294 4.486 -0.192 RESID 119 (A): CA 52.637 52.637 50.651 1.986 RESID 119 (A): CB 19.201 19.201 19.888 -0.687 RESID 119 (A): H 8.163 8.163 7.579 0.584 RESID 120 (A): N 122.665 122.665 119.611 3.054 RESID 120 (A): HA 4.277 4.277 4.063 0.214 RESID 120 (A): CA 52.736 52.736 53.367 -0.631 RESID 120 (A): CB 19.167 19.167 17.389 1.778 RESID 120 (A): H 8.163 8.163 8.530 -0.367 RESID 121 (D): N 119.228 119.228 118.109 1.119 RESID 121 (D): HA 4.682 4.682 4.742 -0.060 RESID 121 (D): CA 54.264 54.264 53.896 0.368 RESID 121 (D): CB 41.128 41.128 41.051 0.077 RESID 121 (D): H 8.252 8.252 8.808 -0.556 RESID 122 (T): N 113.602 113.602 111.560 2.042 RESID 122 (T): HA 4.358 4.358 4.910 -0.552 RESID 122 (T): CA 61.971 61.971 60.999 0.972 RESID 122 (T): CB 69.586 69.586 71.565 -1.979 RESID 122 (T): H 8.075 8.075 7.876 0.199 RESID 123 (G): N 110.478 110.478 109.742 0.736 RESID 123 (G): CA 45.603 45.603 45.510 0.093 RESID 123 (G): H 8.414 8.414 8.172 0.242 RESID 124 (N): N 118.602 118.602 120.351 -1.749 RESID 124 (N): HA 4.608 4.608 4.655 -0.047 RESID 124 (N): CA 54.733 54.733 53.063 1.670 RESID 124 (N): CB 38.538 38.538 39.303 -0.765 RESID 124 (N): H 8.266 8.266 8.312 -0.046 RESID 125 (N): N 119.228 119.228 117.879 1.349 RESID 125 (N): HA 4.724 4.724 4.537 0.187 RESID 125 (N): CA 53.453 53.453 55.059 -1.606 RESID 125 (N): CB 38.813 38.813 38.709 0.104 RESID 125 (N): H 8.443 8.443 8.554 -0.111 RESID 126 (S): N 115.790 115.790 116.272 -0.482 RESID 126 (S): HA 4.388 4.388 4.527 -0.139 RESID 126 (S): CA 58.851 58.851 58.837 0.014 RESID 126 (S): CB 63.926 63.926 63.252 0.674 RESID 126 (S): H 8.266 8.266 8.034 0.232 RESID 127 (Q): N 121.728 121.728 124.062 -2.334 RESID 127 (Q): HA 4.323 4.323 4.581 -0.258 RESID 127 (Q): CA 56.223 56.223 55.831 0.392 RESID 127 (Q): CB 29.168 29.168 31.220 -2.052 RESID 127 (Q): H 8.355 8.355 8.361 -0.006 RESID 128 (V): N 119.852 119.852 119.260 0.592 RESID 128 (V): HA 4.109 4.109 4.486 -0.377 RESID 128 (V): CA 62.665 62.665 60.781 1.884 RESID 128 (V): CB 32.769 32.769 32.645 0.124 RESID 128 (V): H 7.986 7.986 8.274 -0.288 RESID 129 (S): N 117.978 117.978 118.018 -0.040 RESID 129 (S): HA 4.136 4.136 4.598 -0.462 RESID 129 (S): CA 58.404 58.404 58.652 -0.248 RESID 129 (S): CB 63.755 63.755 61.898 1.857 RESID 129 (S): H 8.252 8.252 8.622 -0.370 RESID 130 (Q): N 121.728 121.728 122.102 -0.374 RESID 130 (Q): HA 4.355 4.355 4.411 -0.056 RESID 130 (Q): CA 56.150 56.150 56.648 -0.498 RESID 130 (Q): CB 29.373 29.373 30.276 -0.903 RESID 130 (Q): H 8.355 8.355 7.742 0.613 RESID 131 (N): N 118.290 118.290 121.728 -3.438 RESID 131 (N): HA 4.632 4.632 4.785 -0.153 RESID 131 (N): CA 53.568 53.568 53.613 -0.045 RESID 131 (N): H 8.252 8.252 8.707 -0.455 N HA C CA CB H RESID 4 (R): -2.314 -0.124 ----- 0.231 -0.041 -0.039 RESID 5 (A): 1.543 -0.270 ----- 0.972 -1.445 0.239 RESID 6 (S): -0.991 0.348 ----- -0.546 0.210 -0.237 RESID 7 (V): 2.515 -0.283 ----- 1.497 -0.194 0.018 RESID 8 (L): -2.000 0.192 ----- -0.543 0.850 -0.448 RESID 9 (S): -0.928 0.232 ----- -0.754 0.881 0.353 RESID 10 (G): 0.857 ----- ----- 0.589 ----- 0.330 RESID 11 (G): 1.368 ----- ----- 0.238 ----- 1.015 RESID 12 (E): -1.784 -0.102 ----- 0.582 1.847 0.134 RESID 13 (L): -0.521 0.020 ----- -0.184 -0.877 0.074 RESID 14 (D): -3.542 0.079 ----- -1.002 0.481 -0.251 RESID 15 (K): -4.398 -0.038 ----- -0.990 0.012 -0.575 RESID 16 (W): 0.308 -0.144 ----- -0.121 1.464 0.658 RESID 17 (E): 10.885 0.352 ----- -2.184 0.324 -0.763 RESID 18 (K): -2.672 0.326 ----- -2.277 0.649 0.055 RESID 19 (I): 5.249 -0.523 ----- -0.359 0.377 -0.344 RESID 20 (R): 2.506 -0.061 ----- 1.807 -0.345 0.219 RESID 21 (L): -0.074 -0.416 ----- 1.315 -0.390 -0.499 RESID 22 (R): 4.167 0.184 ----- -0.543 -0.934 1.522 RESID 23 (P): ----- -0.020 ----- -1.274 -0.536 ----- RESID 24 (G): 6.491 ----- ----- 1.794 ----- 1.106 RESID 25 (G): 0.803 ----- ----- 0.317 ----- 0.859 RESID 26 (K): -1.548 -0.227 ----- 0.286 1.443 0.356 RESID 27 (K): -1.018 -0.221 ----- 1.787 -1.476 0.161 RESID 28 (Q): 3.526 0.477 ----- -0.285 3.762 0.163 RESID 29 (Y): 0.081 -0.783 ----- 2.029 -2.174 -0.712 RESID 30 (K): -2.332 0.299 ----- -0.883 2.724 1.452 RESID 31 (L): 5.728 0.109 ----- 0.875 -0.635 0.983 RESID 32 (K): -4.262 0.205 ----- -0.240 -0.369 -0.160 RESID 33 (H): 2.864 -0.109 ----- 3.453 2.375 0.302 RESID 34 (I): -1.093 -0.096 ----- -0.830 -0.762 0.343 RESID 35 (V): 3.178 -0.276 ----- 1.148 0.839 -0.790 RESID 36 (W): -2.324 -0.017 ----- 0.129 -0.938 0.609 RESID 37 (A): 0.744 -0.282 ----- 0.335 -0.799 0.174 RESID 38 (S): -3.702 -0.135 ----- 0.390 -0.211 0.665 RESID 39 (R): -1.670 0.175 ----- -1.087 -0.324 0.009 RESID 40 (E): 1.668 -0.002 ----- -0.205 0.833 0.728 RESID 41 (L): -3.174 -0.085 ----- 0.495 -1.885 0.171 RESID 42 (E): -1.564 0.148 ----- 0.554 0.376 -0.193 RESID 43 (R): 0.704 0.023 ----- 0.328 -0.451 0.458 RESID 44 (F): -0.587 -0.029 ----- 1.001 1.012 -0.079 RESID 45 (A): -0.757 0.055 ----- 0.175 -0.866 0.209 RESID 46 (V): 0.310 -0.113 ----- 0.573 0.848 0.124 RESID 47 (N): -1.770 -0.066 ----- -1.671 0.590 -0.426 RESID 48 (P): ----- -0.184 ----- -0.345 -0.186 ----- RESID 49 (G): 0.753 ----- ----- 0.253 ----- -0.035 RESID 50 (L): 0.153 0.000 ----- 1.228 -0.300 0.246 RESID 51 (L): -6.131 0.083 ----- -0.882 0.293 -0.256 RESID 52 (E): 0.830 -0.329 ----- 3.244 1.641 -0.006 RESID 53 (T): 12.097 -0.168 ----- -2.266 1.578 -0.401 RESID 54 (S): -2.326 -0.255 ----- 1.239 -0.284 0.374 RESID 55 (E): 0.519 -0.291 ----- 0.935 -0.401 0.499 RESID 56 (G): 2.165 ----- ----- 0.717 ----- 0.340 RESID 57 (C): -0.358 -0.109 ----- 0.564 19.791 -0.475 RESID 58 (R): 0.393 -0.006 ----- 0.761 -0.462 0.913 RESID 59 (Q): 0.271 0.039 ----- 0.425 -0.368 0.412 RESID 60 (I): 2.041 -0.116 ----- 0.578 -0.040 -0.006 RESID 61 (L): 0.743 -0.351 ----- 1.605 -0.602 0.651 RESID 62 (G): -1.906 ----- ----- 0.552 ----- -0.055 RESID 63 (Q): 0.758 -0.166 ----- 0.327 -0.343 0.402 RESID 64 (L): -2.057 0.190 ----- -0.147 2.372 0.788 RESID 65 (Q): 0.758 -0.006 ----- 2.032 -1.886 0.128 RESID 66 (P): ----- 0.099 ----- 1.373 -0.172 ----- RESID 67 (S): -1.094 -0.129 ----- 3.459 1.341 0.378 RESID 68 (L): 0.102 -0.210 ----- 0.622 -0.064 0.335 RESID 69 (Q): -1.705 -0.119 ----- 0.461 -0.807 -0.378 RESID 70 (T): -4.606 0.007 ----- 0.098 0.817 -0.489 RESID 71 (G): 0.217 ----- ----- 1.715 ----- 0.307 RESID 72 (S): -0.048 -0.050 ----- 0.322 -1.367 0.024 RESID 73 (E): 3.067 0.053 ----- -1.060 -0.256 0.050 RESID 74 (E): 0.908 -0.169 ----- 1.202 0.367 0.098 RESID 75 (L): 0.376 0.145 ----- -0.265 -0.793 0.181 RESID 76 (R): 0.375 0.011 ----- -0.209 -0.913 -0.373 RESID 77 (S): -1.427 -0.033 ----- 0.739 0.065 0.555 RESID 78 (L): 2.588 0.118 ----- 0.723 0.742 0.122 RESID 79 (Y): 0.440 -0.431 ----- 1.031 0.886 0.030 RESID 80 (N): 0.928 -0.279 ----- -0.330 -0.540 0.862 RESID 81 (T): -2.353 -0.426 ----- 1.390 -0.336 0.251 RESID 82 (I): -0.748 -0.121 ----- -1.095 -0.918 -0.517 RESID 83 (A): 3.462 -0.061 ----- 0.653 -0.234 1.120 RESID 84 (V): -0.618 -0.416 ----- 1.954 -0.432 0.136 RESID 85 (L): -0.036 -0.180 ----- 0.576 0.421 -0.254 RESID 86 (Y): -1.270 -0.112 ----- 1.128 0.395 0.652 RESID 87 (C): 0.139 -0.003 ----- 1.503 19.516 -0.261 RESID 88 (V): 1.067 0.089 ----- 0.585 -0.030 1.034 RESID 89 (H): 3.834 0.298 ----- 0.685 0.238 1.683 RESID 90 (Q): -1.219 0.146 ----- -1.701 1.077 0.403 RESID 91 (R): -1.481 -0.309 ----- 1.028 -5.779 0.204 RESID 92 (I): -2.146 -0.105 ----- -1.823 0.620 0.568 RESID 93 (D): 1.196 -0.258 ----- 3.042 0.471 0.103 RESID 94 (V): 0.213 0.466 ----- -2.821 3.379 0.360 RESID 95 (K): -0.832 0.035 ----- -0.532 -0.460 0.592 RESID 96 (D): -1.058 0.393 ----- 0.557 0.963 -0.060 RESID 97 (T): -4.525 -0.342 ----- -0.823 1.303 -1.002 RESID 98 (K): -1.063 -0.019 ----- 0.054 0.059 -0.363 RESID 99 (E): 0.744 0.062 ----- 0.109 0.746 -0.248 RESID 100 (A): -2.457 0.267 ----- 0.466 1.381 -0.280 RESID 101 (L): -1.618 -0.105 ----- 0.203 0.473 0.241 RESID 102 (D): 0.498 -0.001 ----- -0.098 -0.966 0.622 RESID 103 (K): 0.971 0.120 ----- -0.969 -0.857 0.125 RESID 104 (I): 0.885 0.039 ----- -0.807 -0.549 0.535 RESID 105 (E): 0.898 0.112 ----- -0.411 3.337 -0.458 RESID 106 (E): 0.335 0.002 ----- -0.037 -0.127 -0.316 RESID 107 (E): -0.284 -0.041 ----- 0.409 0.584 0.262 RESID 108 (Q): -0.862 -0.029 ----- 0.095 0.032 0.608 RESID 109 (N): 0.497 0.186 ----- -1.373 -0.040 0.247 RESID 110 (K): 1.091 0.104 ----- -0.738 0.048 0.258 RESID 111 (S): -0.434 0.175 ----- -1.372 0.365 0.402 RESID 112 (K): -0.040 0.317 ----- -2.486 0.308 0.139 RESID 113 (K): 3.526 0.114 ----- -0.240 0.747 0.192 RESID 114 (K): 2.912 0.183 ----- -1.969 0.264 0.503 RESID 115 (A): 3.176 0.089 ----- -1.560 0.543 0.319 RESID 116 (Q): 4.172 -0.282 ----- 1.282 ----- 0.516 RESID 117 (Q): 0.992 0.020 ----- -1.451 0.392 0.334 RESID 118 (A): 3.139 0.222 ----- -1.051 0.483 -0.305 RESID 119 (A): 3.644 -0.192 ----- 1.986 -0.687 0.584 RESID 120 (A): 3.054 0.214 ----- -0.631 1.778 -0.367 RESID 121 (D): 1.119 -0.060 ----- 0.368 0.077 -0.556 RESID 122 (T): 2.042 -0.552 ----- 0.972 -1.979 0.199 RESID 123 (G): 0.736 ----- ----- 0.093 ----- 0.242 RESID 124 (N): -1.749 -0.047 ----- 1.670 -0.765 -0.046 RESID 125 (N): 1.349 0.187 ----- -1.606 0.104 -0.111 RESID 126 (S): -0.482 -0.139 ----- 0.014 0.674 0.232 RESID 127 (Q): -2.334 -0.258 ----- 0.392 -2.052 -0.006 RESID 128 (V): 0.592 -0.377 ----- 1.884 0.124 -0.288 RESID 129 (S): -0.040 -0.462 ----- -0.248 1.857 -0.370 RESID 130 (Q): -0.374 -0.056 ----- -0.498 -0.903 0.613 RESID 131 (N): -3.438 -0.153 ----- -0.045 ----- -0.455 DATA CS_STAT_INFO N RMS: 2.615 ppm Count: 126 Average Difference: -0.270 +/- 2.611 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 138 Average Difference: 0.029 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.200 ppm Count: 129 Average Difference: -0.194 +/- 1.189 ppm DATA CS_STAT_INFO CB RMS: 2.831 ppm Count: 118 Average Difference: -0.423 +/- 2.812 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 126 Average Difference: -0.170 +/- 0.479 ppm