For BMRB entry 25259: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.675 4.675 5.114 -0.439 RESID 2 (P): CA 60.808 60.808 63.693 -2.885 RESID 2 (P): CB 30.070 30.070 33.068 -2.998 RESID 3 (A): N 126.741 126.741 121.659 5.082 RESID 3 (A): HA 4.494 4.494 5.072 -0.578 RESID 3 (A): CA 50.202 50.202 51.541 -1.339 RESID 3 (A): CB 16.818 16.818 21.246 -4.428 RESID 3 (A): H 8.440 8.440 8.743 -0.303 RESID 4 (T): N 116.015 116.015 113.981 2.034 RESID 4 (T): HA 4.393 4.393 4.858 -0.465 RESID 4 (T): CA 59.148 59.148 61.598 -2.450 RESID 4 (T): CB 67.580 67.580 70.572 -2.991 RESID 4 (T): H 8.050 8.050 8.317 -0.267 RESID 5 (K): N 126.350 126.350 121.291 5.059 RESID 5 (K): HA 4.505 4.505 4.888 -0.383 RESID 5 (K): CA 53.917 53.917 55.488 -1.571 RESID 5 (K): CB 30.684 30.684 34.342 -3.658 RESID 5 (K): H 8.332 8.332 8.672 -0.340 RESID 6 (T): N 118.124 118.124 112.434 5.690 RESID 6 (T): HA 4.440 4.440 4.654 -0.214 RESID 6 (T): CA 59.282 59.282 61.372 -2.090 RESID 6 (T): CB 67.685 67.685 71.007 -3.322 RESID 6 (T): H 8.283 8.283 8.513 -0.230 RESID 7 (E): N 125.934 125.934 120.264 5.670 RESID 7 (E): HA 4.344 4.344 4.928 -0.585 RESID 7 (E): CA 54.181 54.181 55.428 -1.246 RESID 7 (E): CB 27.816 27.816 31.941 -4.125 RESID 7 (E): H 8.487 8.487 8.619 -0.132 RESID 8 (K): N 123.945 123.945 119.268 4.677 RESID 8 (K): CA 53.935 53.935 55.604 -1.669 RESID 8 (K): CB 30.565 30.565 34.759 -4.194 RESID 8 (K): H 8.278 8.278 8.671 -0.393 RESID 9 (D): N 123.624 123.624 119.883 3.741 RESID 9 (D): HA 4.339 4.339 5.155 -0.816 RESID 9 (D): CA 52.123 52.123 53.933 -1.810 RESID 9 (D): CB 38.933 38.933 42.943 -4.010 RESID 9 (D): H 8.277 8.277 8.590 -0.313 RESID 10 (T): N 116.812 116.812 116.431 0.381 RESID 10 (T): HA 4.349 4.349 4.535 -0.186 RESID 10 (T): CA 59.634 59.634 61.732 -2.098 RESID 10 (T): CB 67.254 67.254 69.682 -2.428 RESID 10 (T): H 8.049 8.049 8.223 -0.174 RESID 11 (L): N 126.610 126.610 124.855 1.755 RESID 11 (L): HA 4.392 4.392 4.715 -0.323 RESID 11 (L): CA 53.078 53.078 54.190 -1.112 RESID 11 (L): CB 39.633 39.633 43.117 -3.484 RESID 11 (L): H 8.191 8.191 8.266 -0.075 RESID 12 (Q): N 123.274 123.274 120.538 2.736 RESID 12 (Q): HA 4.382 4.382 4.604 -0.222 RESID 12 (Q): CA 53.574 53.574 55.638 -2.064 RESID 12 (Q): CB 26.803 26.803 30.161 -3.358 RESID 12 (Q): H 8.280 8.280 8.668 -0.388 RESID 13 (S): N 119.027 119.027 116.042 2.985 RESID 13 (S): HA 4.471 4.471 4.958 -0.487 RESID 13 (S): CA 55.869 55.869 57.669 -1.800 RESID 13 (S): CB 61.424 61.424 64.142 -2.719 RESID 13 (S): H 8.178 8.178 8.362 -0.184 RESID 14 (A): N 128.314 128.314 123.631 4.683 RESID 14 (A): HA 4.434 4.434 4.526 -0.092 RESID 14 (A): CA 49.696 49.696 51.696 -2.000 RESID 14 (A): CB 17.081 17.081 19.286 -2.205 RESID 14 (A): H 8.195 8.195 8.287 -0.092 RESID 15 (L): N 125.175 125.175 121.361 3.814 RESID 15 (L): HA 4.640 4.640 4.478 0.162 RESID 15 (L): CA 50.604 50.604 53.701 -3.097 RESID 15 (L): CB 39.467 39.467 41.121 -1.654 RESID 15 (L): H 8.050 8.050 8.263 -0.213 RESID 16 (P): HA 4.504 4.504 4.446 0.058 RESID 16 (P): CA 60.631 60.631 62.894 -2.263 RESID 16 (P): CB 29.658 29.658 31.474 -1.816 RESID 17 (V): N 123.223 123.223 126.337 -3.114 RESID 17 (V): HA 4.134 4.134 4.285 -0.151 RESID 17 (V): CA 59.827 59.827 62.250 -2.423 RESID 17 (V): CB 30.377 30.377 31.817 -1.440 RESID 17 (V): H 8.134 8.134 8.527 -0.393 RESID 18 (I): N 127.777 127.777 123.791 3.986 RESID 18 (I): HA 4.243 4.243 4.627 -0.384 RESID 18 (I): CA 58.322 58.322 60.209 -1.887 RESID 18 (I): CB 36.254 36.254 40.585 -4.331 RESID 18 (I): H 8.187 8.187 7.878 0.309 RESID 19 (E): N 128.148 128.148 119.486 8.662 RESID 19 (E): HA 4.337 4.337 4.656 -0.319 RESID 19 (E): CA 54.091 54.091 56.197 -2.106 RESID 19 (E): CB 28.176 28.176 30.358 -2.182 RESID 19 (E): H 8.475 8.475 8.823 -0.348 RESID 20 (N): N 122.788 122.788 118.102 4.686 RESID 20 (N): HA 4.695 4.695 5.265 -0.570 RESID 20 (N): CA 50.822 50.822 52.431 -1.609 RESID 20 (N): CB 36.366 36.366 41.155 -4.789 RESID 20 (N): H 8.477 8.477 8.206 0.271 RESID 21 (A): N 127.253 127.253 123.466 3.787 RESID 21 (A): HA 4.321 4.321 4.509 -0.188 RESID 21 (A): CA 50.688 50.688 51.915 -1.227 RESID 21 (A): CB 16.913 16.913 21.083 -4.170 RESID 21 (A): H 8.325 8.325 8.276 0.049 RESID 22 (E): N 122.044 122.044 121.416 0.628 RESID 22 (E): HA 4.293 4.293 4.468 -0.175 RESID 22 (E): CA 54.583 54.583 56.655 -2.072 RESID 22 (E): CB 27.285 27.285 30.995 -3.710 RESID 22 (E): H 8.415 8.415 8.643 -0.228 RESID 23 (K): N 123.622 123.622 127.133 -3.511 RESID 23 (K): HA 4.325 4.325 4.345 -0.020 RESID 23 (K): CA 54.496 54.496 56.424 -1.928 RESID 23 (K): CB 30.653 30.653 31.571 -0.918 RESID 23 (K): H 8.127 8.127 8.721 -0.594 RESID 24 (N): N 120.652 120.652 119.374 1.278 RESID 24 (N): HA 4.841 4.841 4.880 -0.039 RESID 24 (N): CA 50.663 50.663 52.923 -2.260 RESID 24 (N): CB 36.775 36.775 39.582 -2.807 RESID 24 (N): H 8.424 8.424 7.973 0.451 RESID 25 (T): N 117.102 117.102 114.916 2.186 RESID 25 (T): HA 4.367 4.367 4.161 0.206 RESID 25 (T): CA 59.500 59.500 62.880 -3.380 RESID 25 (T): CB 67.610 67.610 68.811 -1.201 RESID 25 (T): H 7.852 7.852 7.877 -0.025 RESID 26 (V): N 126.491 126.491 127.128 -0.637 RESID 26 (V): HA 4.167 4.167 4.209 -0.042 RESID 26 (V): CA 60.193 60.193 61.762 -1.569 RESID 26 (V): CB 29.605 29.605 34.183 -4.578 RESID 26 (V): H 8.080 8.080 8.357 -0.277 RESID 27 (V): N 132.992 132.992 124.434 8.558 RESID 27 (V): HA 4.081 4.081 4.709 -0.628 RESID 27 (V): CA 58.984 58.984 60.077 -1.093 RESID 27 (V): CB 31.540 31.540 34.003 -2.463 RESID 27 (V): H 8.830 8.830 8.350 0.480 RESID 28 (T): N 123.576 123.576 116.105 7.471 RESID 28 (T): HA 5.553 5.553 4.876 0.677 RESID 28 (T): CA 58.738 58.738 61.040 -2.302 RESID 28 (T): CB 68.443 68.443 70.577 -2.134 RESID 28 (T): H 8.165 8.165 8.122 0.043 RESID 29 (K): N 129.099 129.099 127.530 1.569 RESID 29 (K): HA 4.942 4.942 4.641 0.301 RESID 29 (K): CA 51.779 51.779 55.359 -3.580 RESID 29 (K): CB 35.096 35.096 34.428 0.668 RESID 29 (K): H 9.273 9.273 9.208 0.065 RESID 30 (T): N 123.510 123.510 118.707 4.803 RESID 30 (T): HA 5.428 5.428 4.818 0.610 RESID 30 (T): CA 59.784 59.784 61.885 -2.101 RESID 30 (T): CB 67.818 67.818 68.775 -0.957 RESID 30 (T): H 8.993 8.993 8.282 0.711 RESID 31 (L): N 128.293 128.293 127.127 1.166 RESID 31 (L): HA 5.220 5.220 4.314 0.906 RESID 31 (L): CA 50.055 50.055 55.196 -5.141 RESID 31 (L): CB 43.399 43.399 42.425 0.974 RESID 31 (L): H 9.557 9.557 8.736 0.821 RESID 32 (V): N 126.919 126.919 126.249 0.670 RESID 32 (V): HA 4.451 4.451 4.035 0.416 RESID 32 (V): CA 59.664 59.664 62.141 -2.477 RESID 32 (V): CB 29.449 29.449 30.978 -1.529 RESID 32 (V): H 9.364 9.364 8.220 1.144 RESID 33 (L): N 133.503 133.503 129.045 4.458 RESID 33 (L): HA 4.556 4.556 4.358 0.198 RESID 33 (L): CA 52.004 52.004 54.274 -2.270 RESID 33 (L): CB 36.847 36.847 41.063 -4.216 RESID 33 (L): H 8.587 8.587 7.793 0.794 RESID 34 (P): HA 4.481 4.481 4.455 0.026 RESID 34 (P): CA 60.445 60.445 62.284 -1.839 RESID 34 (P): CB 29.565 29.565 32.395 -2.830 RESID 35 (K): N 127.420 127.420 118.335 9.085 RESID 35 (K): HA 4.366 4.366 4.084 0.282 RESID 35 (K): CA 55.119 55.119 57.212 -2.093 RESID 35 (K): CB 30.594 30.594 33.085 -2.491 RESID 35 (K): H 8.666 8.666 8.271 0.395 RESID 36 (S): N 122.222 122.222 115.813 6.409 RESID 36 (S): HA 4.753 4.753 4.391 0.362 RESID 36 (S): CA 55.328 55.328 57.832 -2.504 RESID 36 (S): CB 61.728 61.728 63.793 -2.065 RESID 36 (S): H 8.771 8.771 8.522 0.249 RESID 37 (D): N 126.346 126.346 121.360 4.986 RESID 37 (D): HA 4.454 4.454 4.474 -0.020 RESID 37 (D): CA 54.616 54.616 56.650 -2.034 RESID 37 (D): CB 37.985 37.985 41.341 -3.356 RESID 37 (D): H 8.859 8.859 8.604 0.255 RESID 38 (D): N 119.171 119.171 116.576 2.595 RESID 38 (D): HA 4.615 4.615 4.744 -0.129 RESID 38 (D): CA 50.788 50.788 54.692 -3.904 RESID 38 (D): CB 37.635 37.635 41.506 -3.871 RESID 38 (D): H 7.944 7.944 7.988 -0.044 RESID 39 (G): N 110.352 110.352 111.215 -0.863 RESID 39 (G): CA 42.761 42.761 45.125 -2.364 RESID 39 (G): H 8.145 8.145 8.279 -0.134 RESID 40 (S): N 120.090 120.090 115.174 4.916 RESID 40 (S): HA 4.877 4.877 5.100 -0.223 RESID 40 (S): CA 56.525 56.525 57.097 -0.572 RESID 40 (S): CB 62.245 62.245 66.230 -3.985 RESID 40 (S): H 8.344 8.344 7.638 0.706 RESID 41 (Q): N 122.551 122.551 121.530 1.021 RESID 41 (Q): HA 4.927 4.927 4.682 0.245 RESID 41 (Q): CA 53.414 53.414 55.312 -1.898 RESID 41 (Q): CB 30.314 30.314 32.917 -2.603 RESID 41 (Q): H 8.627 8.627 8.984 -0.357 RESID 42 (Q): N 131.724 131.724 119.865 11.859 RESID 42 (Q): HA 5.611 5.611 4.759 0.852 RESID 42 (Q): CA 52.072 52.072 54.564 -2.492 RESID 42 (Q): CB 30.319 30.319 31.898 -1.579 RESID 42 (Q): H 9.189 9.189 8.661 0.528 RESID 43 (T): N 122.202 122.202 113.524 8.678 RESID 43 (T): HA 5.380 5.380 4.845 0.535 RESID 43 (T): CA 58.863 58.863 60.990 -2.127 RESID 43 (T): CB 68.893 68.893 71.212 -2.319 RESID 43 (T): H 9.139 9.139 8.278 0.861 RESID 44 (Q): N 127.190 127.190 119.617 7.573 RESID 44 (Q): HA 5.634 5.634 4.835 0.799 RESID 44 (Q): CA 51.668 51.668 55.297 -3.629 RESID 44 (Q): CB 28.910 28.910 32.845 -3.935 RESID 44 (Q): H 9.760 9.760 8.391 1.369 RESID 45 (T): N 123.479 123.479 119.853 3.626 RESID 45 (T): HA 5.421 5.421 5.191 0.230 RESID 45 (T): CA 60.071 60.071 61.140 -1.069 RESID 45 (T): CB 67.541 67.541 69.957 -2.416 RESID 45 (T): H 9.518 9.518 9.177 0.341 RESID 46 (I): N 133.908 133.908 126.637 7.271 RESID 46 (I): HA 5.003 5.003 4.647 0.356 RESID 46 (I): CA 58.471 58.471 60.954 -2.483 RESID 46 (I): CB 39.945 39.945 40.288 -0.343 RESID 46 (I): H 9.830 9.830 9.137 0.693 RESID 47 (T): N 124.701 124.701 125.175 -0.474 RESID 47 (T): HA 6.048 6.048 5.316 0.732 RESID 47 (T): CA 58.551 58.551 61.801 -3.250 RESID 47 (T): CB 67.819 67.819 69.352 -1.533 RESID 47 (T): H 8.843 8.843 8.890 -0.047 RESID 48 (Y): N 127.369 127.369 122.315 5.054 RESID 48 (Y): HA 5.278 5.278 5.072 0.206 RESID 48 (Y): CA 53.729 53.729 56.296 -2.567 RESID 48 (Y): CB 39.432 39.432 41.311 -1.879 RESID 48 (Y): H 9.638 9.638 8.057 1.581 RESID 49 (K): N 122.138 122.138 116.989 5.149 RESID 49 (K): HA 4.656 4.656 4.369 0.287 RESID 49 (K): CA 52.972 52.972 56.423 -3.451 RESID 49 (K): CB 33.603 33.603 34.171 -0.568 RESID 49 (K): H 8.560 8.560 8.611 -0.051 RESID 50 (D): N 130.208 130.208 121.481 8.727 RESID 50 (D): HA 4.304 4.304 4.719 -0.415 RESID 50 (D): CA 54.760 54.760 54.896 -0.136 RESID 50 (D): CB 37.339 37.339 42.744 -5.405 RESID 50 (D): H 9.597 9.597 8.494 1.103 RESID 51 (K): N 124.586 124.586 119.073 5.513 RESID 51 (K): HA 4.531 4.531 4.701 -0.170 RESID 51 (K): CA 53.734 53.734 56.112 -2.378 RESID 51 (K): CB 30.395 30.395 34.692 -4.297 RESID 51 (K): H 8.450 8.450 8.190 0.260 RESID 52 (T): N 120.044 120.044 113.659 6.385 RESID 52 (T): HA 4.717 4.717 4.529 0.188 RESID 52 (T): CA 59.313 59.313 61.378 -2.065 RESID 52 (T): CB 68.815 68.815 71.180 -2.365 RESID 52 (T): H 8.658 8.658 7.650 1.008 RESID 53 (F): N 128.987 128.987 122.536 6.451 RESID 53 (F): HA 4.283 4.283 4.675 -0.392 RESID 53 (F): CA 57.989 57.989 58.585 -0.596 RESID 53 (F): CB 38.311 38.311 38.393 -0.082 RESID 53 (F): H 9.218 9.218 8.602 0.616 RESID 54 (L): N 124.874 124.874 126.489 -1.615 RESID 54 (L): HA 4.929 4.929 4.337 0.592 RESID 54 (L): CA 54.241 54.241 56.882 -2.641 RESID 54 (L): CB 40.517 40.517 42.873 -2.356 RESID 54 (L): H 9.391 9.391 8.946 0.445 RESID 55 (S): N 115.516 115.516 109.026 6.490 RESID 55 (S): HA 5.194 5.194 5.112 0.082 RESID 55 (S): CA 55.818 55.818 57.478 -1.660 RESID 55 (S): CB 63.474 63.474 66.763 -3.289 RESID 55 (S): H 8.736 8.736 7.762 0.974 RESID 56 (L): N 124.352 124.352 121.482 2.870 RESID 56 (L): HA 5.543 5.543 5.302 0.241 RESID 56 (L): CA 51.637 51.637 54.588 -2.951 RESID 56 (L): CB 45.513 45.513 46.799 -1.286 RESID 56 (L): H 8.328 8.328 8.560 -0.232 RESID 57 (A): N 131.450 131.450 127.162 4.288 RESID 57 (A): HA 5.505 5.505 5.452 0.053 RESID 57 (A): CA 48.202 48.202 50.193 -1.991 RESID 57 (A): CB 18.964 18.964 22.881 -3.917 RESID 57 (A): H 9.208 9.208 8.702 0.506 RESID 58 (I): N 126.248 126.248 121.305 4.943 RESID 58 (I): HA 4.784 4.784 4.472 0.312 RESID 58 (I): CA 58.247 58.247 60.154 -1.907 RESID 58 (I): CB 38.045 38.045 39.813 -1.768 RESID 58 (I): H 9.597 9.597 8.852 0.745 RESID 59 (Q): N 132.065 132.065 126.982 5.083 RESID 59 (Q): HA 5.247 5.247 4.368 0.879 RESID 59 (Q): CA 52.164 52.164 56.920 -4.756 RESID 59 (Q): CB 29.661 29.661 29.388 0.273 RESID 59 (Q): H 9.389 9.389 8.721 0.668 RESID 60 (Q): N 130.314 130.314 117.391 12.923 RESID 60 (Q): HA 5.209 5.209 4.511 0.698 RESID 60 (Q): CA 52.021 52.021 55.714 -3.693 RESID 60 (Q): CB 29.476 29.476 32.620 -3.144 RESID 60 (Q): H 9.471 9.471 8.436 1.035 RESID 61 (K): N 131.044 131.044 126.954 4.090 RESID 61 (K): HA 5.415 5.415 4.744 0.671 RESID 61 (K): CA 53.120 53.120 55.790 -2.670 RESID 61 (K): CB 32.417 32.417 35.628 -3.211 RESID 61 (K): H 8.893 8.893 9.060 -0.167 RESID 62 (R): N 125.397 125.397 123.191 2.206 RESID 62 (R): HA 5.003 5.003 5.065 -0.062 RESID 62 (R): CA 51.091 51.091 53.924 -2.833 RESID 62 (R): CB 29.878 29.878 31.504 -1.626 RESID 62 (R): H 9.120 9.120 7.992 1.128 RESID 63 (P): HA 4.975 4.975 4.815 0.160 RESID 63 (P): CA 59.497 59.497 62.724 -3.227 RESID 63 (P): CB 29.884 29.884 32.579 -2.695 RESID 64 (V): N 121.305 121.305 116.778 4.527 RESID 64 (V): HA 4.024 4.024 4.147 -0.123 RESID 64 (V): CA 59.677 59.677 62.096 -2.419 RESID 64 (V): CB 30.365 30.365 32.678 -2.313 RESID 64 (V): H 7.520 7.520 7.974 -0.454 RESID 65 (S): N 123.215 123.215 113.553 9.662 RESID 65 (S): HA 4.521 4.521 4.755 -0.234 RESID 65 (S): CA 54.897 54.897 57.284 -2.387 RESID 65 (S): CB 62.564 62.564 65.882 -3.318 RESID 65 (S): H 8.080 8.080 8.051 0.029 RESID 66 (D): N 123.802 123.802 122.975 0.827 RESID 66 (D): HA 4.429 4.429 4.520 -0.091 RESID 66 (D): CA 55.378 55.378 56.590 -1.212 RESID 66 (D): CB 38.038 38.038 40.802 -2.764 RESID 66 (D): H 8.900 8.900 8.762 0.138 RESID 67 (E): N 121.943 121.943 120.395 1.548 RESID 67 (E): HA 4.189 4.189 4.012 0.177 RESID 67 (E): CA 57.440 57.440 59.350 -1.910 RESID 67 (E): CB 26.785 26.785 29.484 -2.699 RESID 67 (E): H 8.717 8.717 8.653 0.064 RESID 68 (L): N 125.458 125.458 119.132 6.326 RESID 68 (L): HA 4.343 4.343 4.240 0.103 RESID 68 (L): CA 54.472 54.472 56.720 -2.248 RESID 68 (L): CB 39.404 39.404 41.365 -1.961 RESID 68 (L): H 7.820 7.820 7.687 0.133 RESID 69 (K): N 123.868 123.868 120.513 3.355 RESID 69 (K): HA 4.006 4.006 4.063 -0.057 RESID 69 (K): CA 57.617 57.617 59.948 -2.331 RESID 69 (K): CB 30.037 30.037 31.974 -1.937 RESID 69 (K): H 8.690 8.690 7.884 0.806 RESID 70 (T): N 117.109 117.109 116.428 0.681 RESID 70 (T): HA 4.088 4.088 4.002 0.086 RESID 70 (T): CA 63.879 63.879 67.024 -3.145 RESID 70 (T): CB 66.383 66.383 68.724 -2.341 RESID 70 (T): H 7.935 7.935 7.965 -0.030 RESID 71 (Y): N 127.006 127.006 122.702 4.304 RESID 71 (Y): HA 4.205 4.205 4.263 -0.058 RESID 71 (Y): CA 60.225 60.225 62.076 -1.851 RESID 71 (Y): CB 36.545 36.545 38.267 -1.722 RESID 71 (Y): H 7.683 7.683 7.629 0.054 RESID 72 (I): N 125.064 125.064 120.321 4.743 RESID 72 (I): HA 3.679 3.679 3.790 -0.111 RESID 72 (I): CA 62.895 62.895 65.323 -2.428 RESID 72 (I): CB 36.276 36.276 37.858 -1.582 RESID 72 (I): H 9.083 9.083 8.222 0.861 RESID 73 (D): N 124.900 124.900 120.217 4.683 RESID 73 (D): HA 4.389 4.389 4.352 0.037 RESID 73 (D): CA 55.038 55.038 57.470 -2.432 RESID 73 (D): CB 38.107 38.107 40.969 -2.862 RESID 73 (D): H 8.751 8.751 8.159 0.592 RESID 74 (Q): N 117.025 117.025 117.611 -0.586 RESID 74 (Q): HA 4.138 4.138 3.960 0.178 RESID 74 (Q): CA 54.810 54.810 58.282 -3.472 RESID 74 (Q): CB 27.564 27.564 29.167 -1.603 RESID 74 (Q): H 7.447 7.447 7.776 -0.329 RESID 75 (H): N 116.494 116.494 115.822 0.672 RESID 75 (H): HA 4.716 4.716 4.436 0.280 RESID 75 (H): CA 54.066 54.066 57.451 -3.385 RESID 75 (H): CB 28.302 28.302 31.679 -3.377 RESID 75 (H): H 8.402 8.402 8.145 0.257 RESID 76 (G): N 112.564 112.564 104.916 7.648 RESID 76 (G): CA 41.896 41.896 44.550 -2.654 RESID 76 (G): H 9.091 9.091 7.864 1.227 RESID 77 (V): N 124.763 124.763 122.201 2.562 RESID 77 (V): HA 3.565 3.565 3.724 -0.159 RESID 77 (V): CA 64.951 64.951 65.137 -0.186 RESID 77 (V): CB 29.838 29.838 32.062 -2.224 RESID 77 (V): H 8.927 8.927 8.798 0.129 RESID 78 (E): N 124.388 124.388 117.891 6.497 RESID 78 (E): HA 4.148 4.148 4.011 0.137 RESID 78 (E): CA 58.316 58.316 59.272 -0.956 RESID 78 (E): CB 26.459 26.459 28.524 -2.065 RESID 78 (E): H 8.781 8.781 8.680 0.101 RESID 79 (E): N 121.887 121.887 118.350 3.537 RESID 79 (E): HA 4.188 4.188 4.512 -0.324 RESID 79 (E): CA 56.545 56.545 57.749 -1.204 RESID 79 (E): CB 27.033 27.033 30.581 -3.547 RESID 79 (E): H 9.231 9.231 7.832 1.399 RESID 80 (T): N 120.781 120.781 118.204 2.577 RESID 80 (T): HA 4.059 4.059 3.842 0.217 RESID 80 (T): CA 65.487 65.487 67.197 -1.710 RESID 80 (T): CB 64.369 64.369 68.762 -4.393 RESID 80 (T): H 7.858 7.858 7.893 -0.035 RESID 81 (Q): N 125.303 125.303 120.856 4.447 RESID 81 (Q): HA 4.044 4.044 3.883 0.161 RESID 81 (Q): CA 56.969 56.969 59.695 -2.726 RESID 81 (Q): CB 26.077 26.077 28.439 -2.362 RESID 81 (Q): H 8.765 8.765 7.808 0.957 RESID 82 (K): N 120.458 120.458 118.696 1.762 RESID 82 (K): HA 4.089 4.089 3.958 0.131 RESID 82 (K): CA 57.312 57.312 58.733 -1.421 RESID 82 (K): CB 30.154 30.154 31.728 -1.574 RESID 82 (K): H 7.521 7.521 7.564 -0.043 RESID 83 (A): N 125.234 125.234 122.176 3.058 RESID 83 (A): HA 4.217 4.217 3.942 0.275 RESID 83 (A): CA 52.442 52.442 54.717 -2.275 RESID 83 (A): CB 15.287 15.287 17.749 -2.462 RESID 83 (A): H 7.782 7.782 7.636 0.146 RESID 84 (L): N 123.348 123.348 119.856 3.492 RESID 84 (L): HA 4.058 4.058 3.846 0.212 RESID 84 (L): CA 55.499 55.499 58.588 -3.089 RESID 84 (L): CB 39.308 39.308 41.553 -2.245 RESID 84 (L): H 8.590 8.590 7.933 0.657 RESID 85 (L): N 122.872 122.872 118.274 4.598 RESID 85 (L): HA 4.170 4.170 3.881 0.289 RESID 85 (L): CA 55.396 55.396 57.720 -2.324 RESID 85 (L): CB 38.741 38.741 40.681 -1.940 RESID 85 (L): H 7.892 7.892 7.843 0.050 RESID 86 (E): N 122.713 122.713 119.018 3.695 RESID 86 (E): HA 4.085 4.085 3.964 0.121 RESID 86 (E): CA 56.745 56.745 59.087 -2.342 RESID 86 (E): CB 26.903 26.903 29.649 -2.746 RESID 86 (E): H 8.124 8.124 8.038 0.086 RESID 87 (A): N 123.163 123.163 120.582 2.581 RESID 87 (A): HA 4.141 4.141 4.111 0.030 RESID 87 (A): CA 52.268 52.268 54.635 -2.367 RESID 87 (A): CB 15.632 15.632 18.358 -2.726 RESID 87 (A): H 7.765 7.765 7.634 0.131 RESID 88 (E): N 121.945 121.945 116.439 5.506 RESID 88 (E): HA 4.084 4.084 4.208 -0.124 RESID 88 (E): CA 56.935 56.935 58.347 -1.412 RESID 88 (E): CB 28.027 28.027 29.835 -1.808 RESID 88 (E): H 7.846 7.846 7.732 0.114 RESID 89 (E): N 117.978 117.978 117.786 0.192 RESID 89 (E): HA 4.093 4.093 4.111 -0.018 RESID 89 (E): CA 55.214 55.214 58.537 -3.323 RESID 89 (E): CB 27.407 27.407 29.133 -1.726 RESID 89 (E): H 7.634 7.634 7.737 -0.103 RESID 90 (K): N 117.519 117.519 116.251 1.268 RESID 90 (K): HA 4.431 4.431 4.414 0.017 RESID 90 (K): CA 53.018 53.018 55.296 -2.278 RESID 90 (K): CB 31.031 31.031 32.877 -1.846 RESID 90 (K): H 7.247 7.247 7.453 -0.206 RESID 91 (D): N 124.888 124.888 122.710 2.178 RESID 91 (D): HA 4.683 4.683 4.593 0.090 RESID 91 (D): CA 51.199 51.199 54.028 -2.829 RESID 91 (D): CB 39.581 39.581 41.448 -1.867 RESID 91 (D): H 7.370 7.370 7.533 -0.163 RESID 92 (K): N 129.311 129.311 126.524 2.787 RESID 92 (K): HA 4.013 4.013 3.993 0.020 RESID 92 (K): CA 57.216 57.216 58.903 -1.687 RESID 92 (K): CB 30.015 30.015 32.389 -2.374 RESID 92 (K): H 8.795 8.795 8.864 -0.069 RESID 93 (S): N 118.112 118.112 115.855 2.257 RESID 93 (S): HA 4.439 4.439 4.205 0.234 RESID 93 (S): CA 58.945 58.945 61.807 -2.862 RESID 93 (S): CB 60.278 60.278 63.243 -2.965 RESID 93 (S): H 8.488 8.488 8.056 0.432 RESID 94 (I): N 128.950 128.950 122.774 6.176 RESID 94 (I): HA 3.482 3.482 3.643 -0.161 RESID 94 (I): CA 62.349 62.349 64.969 -2.620 RESID 94 (I): CB 34.753 34.753 37.721 -2.968 RESID 94 (I): H 7.722 7.722 7.348 0.374 RESID 95 (I): N 123.598 123.598 120.737 2.861 RESID 95 (I): HA 3.595 3.595 3.445 0.150 RESID 95 (I): CA 62.747 62.747 65.803 -3.056 RESID 95 (I): CB 35.972 35.972 37.557 -1.585 RESID 95 (I): H 8.378 8.378 8.230 0.148 RESID 96 (E): N 118.317 118.317 118.462 -0.145 RESID 96 (E): HA 3.984 3.984 3.902 0.082 RESID 96 (E): CA 56.495 56.495 59.262 -2.767 RESID 96 (E): CB 27.173 27.173 29.469 -2.296 RESID 96 (E): H 7.680 7.680 8.021 -0.341 RESID 97 (A): N 124.797 124.797 122.699 2.098 RESID 97 (A): HA 3.825 3.825 3.727 0.098 RESID 97 (A): CA 52.297 52.297 54.517 -2.220 RESID 97 (A): CB 14.989 14.989 17.538 -2.549 RESID 97 (A): H 7.383 7.383 7.592 -0.209 RESID 98 (R): N 115.469 115.469 114.984 0.485 RESID 98 (R): HA 4.306 4.306 4.293 0.013 RESID 98 (R): CA 56.490 56.490 57.304 -0.814 RESID 98 (R): CB 28.238 28.238 29.728 -1.490 RESID 98 (R): H 8.229 8.229 8.087 0.142 RESID 99 (K): N 120.219 120.219 117.992 2.227 RESID 99 (K): HA 4.258 4.258 4.091 0.167 RESID 99 (K): CA 55.241 55.241 57.542 -2.301 RESID 99 (K): CB 30.496 30.496 32.577 -2.081 RESID 99 (K): H 7.270 7.270 7.320 -0.050 RESID 100 (L): N 123.800 123.800 120.325 3.475 RESID 100 (L): HA 4.341 4.341 4.292 0.049 RESID 100 (L): CA 52.079 52.079 54.713 -2.634 RESID 100 (L): CB 39.131 39.131 42.350 -3.219 RESID 100 (L): H 7.837 7.837 7.637 0.200 RESID 101 (A): N 130.512 130.512 125.181 5.331 RESID 101 (A): HA 4.376 4.376 4.410 -0.034 RESID 101 (A): CA 50.404 50.404 53.170 -2.766 RESID 101 (A): CB 15.796 15.796 18.897 -3.101 RESID 101 (A): H 8.213 8.213 8.943 -0.730 RESID 102 (G): N 110.659 110.659 105.411 5.248 RESID 102 (G): CA 43.893 43.893 44.863 -0.970 RESID 102 (G): H 8.738 8.738 7.860 0.878 RESID 103 (F): N 123.097 123.097 121.983 1.114 RESID 103 (F): HA 5.220 5.220 5.644 -0.424 RESID 103 (F): CA 53.768 53.768 55.941 -2.173 RESID 103 (F): CB 40.574 40.574 42.989 -2.415 RESID 103 (F): H 7.514 7.514 7.551 -0.037 RESID 104 (K): N 130.652 130.652 123.477 7.175 RESID 104 (K): HA 4.120 4.120 4.326 -0.206 RESID 104 (K): CA 52.979 52.979 54.380 -1.401 RESID 104 (K): CB 34.237 34.237 36.615 -2.378 RESID 104 (K): H 7.473 7.473 8.056 -0.583 RESID 105 (L): N 127.372 127.372 124.800 2.572 RESID 105 (L): HA 4.996 4.996 5.146 -0.150 RESID 105 (L): CA 51.736 51.736 53.761 -2.026 RESID 105 (L): CB 43.964 43.964 44.972 -1.008 RESID 105 (L): H 8.393 8.393 8.265 0.128 RESID 106 (E): N 129.358 129.358 127.351 2.007 RESID 106 (E): HA 4.844 4.844 4.702 0.142 RESID 106 (E): CA 52.790 52.790 54.671 -1.881 RESID 106 (E): CB 31.628 31.628 33.483 -1.855 RESID 106 (E): H 8.849 8.849 8.983 -0.134 RESID 107 (T): N 131.118 131.118 118.457 12.661 RESID 107 (T): HA 5.110 5.110 4.931 0.179 RESID 107 (T): CA 59.832 59.832 60.903 -1.071 RESID 107 (T): CB 66.671 66.671 70.594 -3.924 RESID 107 (T): H 9.433 9.433 8.341 1.092 RESID 108 (K): N 129.114 129.114 122.772 6.342 RESID 108 (K): HA 4.824 4.824 4.680 0.144 RESID 108 (K): CA 52.194 52.194 54.695 -2.501 RESID 108 (K): CB 34.388 34.388 35.297 -0.909 RESID 108 (K): H 9.410 9.410 8.700 0.710 RESID 109 (L): N 129.323 129.323 124.199 5.124 RESID 109 (L): HA 4.704 4.704 4.609 0.095 RESID 109 (L): CA 52.108 52.108 54.391 -2.283 RESID 109 (L): CB 39.655 39.655 42.212 -2.557 RESID 109 (L): H 8.862 8.862 8.670 0.192 RESID 110 (L): N 129.123 129.123 127.827 1.296 RESID 110 (L): HA 4.223 4.223 4.205 0.018 RESID 110 (L): CA 53.782 53.782 56.381 -2.599 RESID 110 (L): CB 40.661 40.661 42.322 -1.661 RESID 110 (L): H 8.373 8.373 8.418 -0.045 RESID 111 (S): N 114.587 114.587 111.053 3.534 RESID 111 (S): HA 4.557 4.557 4.680 -0.123 RESID 111 (S): CA 53.889 53.889 57.308 -3.419 RESID 111 (S): CB 61.830 61.830 65.054 -3.224 RESID 111 (S): H 8.400 8.400 7.743 0.657 RESID 112 (A): N 118.269 118.269 123.632 -5.363 RESID 112 (A): HA 4.309 4.309 4.237 0.072 RESID 112 (A): CA 51.214 51.214 54.679 -3.465 RESID 112 (A): CB 16.588 16.588 18.478 -1.890 RESID 112 (A): H 8.556 8.556 8.641 -0.085 RESID 113 (T): N 102.878 102.878 102.035 0.843 RESID 113 (T): HA 4.662 4.662 4.385 0.277 RESID 113 (T): CA 58.689 58.689 61.563 -2.874 RESID 113 (T): CB 67.905 67.905 69.674 -1.768 RESID 113 (T): H 8.065 8.065 7.727 0.338 RESID 114 (E): N 126.514 126.514 121.688 4.826 RESID 114 (E): HA 5.014 5.014 4.998 0.016 RESID 114 (E): CA 54.007 54.007 56.207 -2.200 RESID 114 (E): CB 32.913 32.913 34.035 -1.122 RESID 114 (E): H 7.357 7.357 8.038 -0.681 RESID 115 (L): N 128.058 128.058 121.436 6.622 RESID 115 (L): HA 4.922 4.922 5.247 -0.325 RESID 115 (L): CA 51.324 51.324 53.320 -1.996 RESID 115 (L): CB 44.139 44.139 45.988 -1.849 RESID 115 (L): H 8.930 8.930 8.775 0.155 RESID 116 (Q): N 126.540 126.540 121.901 4.639 RESID 116 (Q): HA 5.715 5.715 5.215 0.500 RESID 116 (Q): CA 51.700 51.700 54.430 -2.730 RESID 116 (Q): CB 32.292 32.292 32.524 -0.232 RESID 116 (Q): H 9.221 9.221 8.952 0.269 RESID 117 (T): N 125.213 125.213 119.278 5.935 RESID 117 (T): HA 5.353 5.353 5.337 0.016 RESID 117 (T): CA 58.926 58.926 61.206 -2.280 RESID 117 (T): CB 68.948 68.948 72.670 -3.722 RESID 117 (T): H 9.030 9.030 8.362 0.668 RESID 118 (T): N 127.799 127.799 117.359 10.440 RESID 118 (T): HA 5.527 5.527 4.881 0.646 RESID 118 (T): CA 59.201 59.201 61.698 -2.497 RESID 118 (T): CB 67.721 67.721 71.731 -4.010 RESID 118 (T): H 9.459 9.459 8.780 0.679 RESID 119 (T): N 129.258 129.258 123.514 5.744 RESID 119 (T): HA 4.885 4.885 4.780 0.105 RESID 119 (T): CA 58.463 58.463 61.308 -2.845 RESID 119 (T): CB 67.459 67.459 70.128 -2.669 RESID 119 (T): H 9.147 9.147 8.896 0.251 RESID 120 (S): N 123.389 123.389 122.308 1.081 RESID 120 (S): HA 5.328 5.328 5.128 0.200 RESID 120 (S): CA 54.386 54.386 57.456 -3.070 RESID 120 (S): CB 63.031 63.031 65.117 -2.086 RESID 120 (S): H 8.786 8.786 8.678 0.108 RESID 121 (F): N 121.245 121.245 121.738 -0.493 RESID 121 (F): HA 5.112 5.112 5.017 0.095 RESID 121 (F): CA 53.192 53.192 56.380 -3.188 RESID 121 (F): CB 40.265 40.265 41.818 -1.553 RESID 121 (F): H 8.831 8.831 9.278 -0.447 RESID 122 (D): N 124.765 124.765 124.361 0.404 RESID 122 (D): HA 4.840 4.840 5.086 -0.246 RESID 122 (D): CA 49.837 49.837 52.688 -2.851 RESID 122 (D): CB 38.485 38.485 41.161 -2.676 RESID 122 (D): H 8.819 8.819 8.913 -0.094 RESID 123 (F): N 124.303 124.303 120.887 3.416 RESID 123 (F): HA 4.674 4.674 4.321 0.353 RESID 123 (F): CA 57.798 57.798 60.230 -2.432 RESID 123 (F): CB 35.540 35.540 38.257 -2.717 RESID 123 (F): H 8.262 8.262 8.465 -0.203 RESID 124 (Q): N 120.792 120.792 117.607 3.185 RESID 124 (Q): HA 4.434 4.434 4.274 0.160 RESID 124 (Q): CA 56.083 56.083 58.178 -2.095 RESID 124 (Q): CB 27.129 27.129 29.261 -2.131 RESID 124 (Q): H 8.954 8.954 8.523 0.431 RESID 125 (V): N 114.091 114.091 110.989 3.102 RESID 125 (V): HA 4.409 4.409 4.514 -0.105 RESID 125 (V): CA 59.298 59.298 62.086 -2.788 RESID 125 (V): CB 32.572 32.572 33.583 -1.011 RESID 125 (V): H 7.026 7.026 8.207 -1.181 RESID 126 (L): N 125.158 125.158 123.067 2.091 RESID 126 (L): HA 4.475 4.475 4.437 0.038 RESID 126 (L): CA 53.175 53.175 55.418 -2.243 RESID 126 (L): CB 42.054 42.054 43.073 -1.019 RESID 126 (L): H 8.106 8.106 7.871 0.235 RESID 127 (D): N 130.026 130.026 127.985 2.041 RESID 127 (D): HA 4.841 4.841 4.808 0.033 RESID 127 (D): CA 50.198 50.198 53.787 -3.589 RESID 127 (D): CB 37.689 37.689 40.829 -3.140 RESID 127 (D): H 9.129 9.129 8.705 0.424 RESID 128 (V): N 128.833 128.833 124.335 4.498 RESID 128 (V): HA 3.524 3.524 3.523 0.001 RESID 128 (V): CA 63.668 63.668 66.519 -2.851 RESID 128 (V): CB 29.495 29.495 31.773 -2.278 RESID 128 (V): H 8.288 8.288 7.805 0.483 RESID 129 (K): N 123.914 123.914 117.516 6.398 RESID 129 (K): HA 4.043 4.043 3.994 0.049 RESID 129 (K): CA 56.789 56.789 59.047 -2.258 RESID 129 (K): CB 28.937 28.937 31.910 -2.973 RESID 129 (K): H 8.226 8.226 8.330 -0.104 RESID 130 (K): N 121.888 121.888 117.328 4.560 RESID 130 (K): HA 4.085 4.085 4.236 -0.151 RESID 130 (K): CA 56.146 56.146 57.874 -1.728 RESID 130 (K): CB 30.340 30.340 33.146 -2.806 RESID 130 (K): H 7.590 7.590 7.657 -0.067 RESID 131 (A): N 123.088 123.088 121.797 1.291 RESID 131 (A): HA 3.927 3.927 4.199 -0.272 RESID 131 (A): CA 52.402 52.402 54.570 -2.168 RESID 131 (A): CB 16.447 16.447 17.808 -1.361 RESID 131 (A): H 8.506 8.506 8.237 0.269 RESID 132 (S): N 110.456 110.456 113.303 -2.847 RESID 132 (S): HA 4.117 4.117 4.286 -0.169 RESID 132 (S): CA 58.289 58.289 60.437 -2.148 RESID 132 (S): CB 61.034 61.034 63.115 -2.081 RESID 132 (S): H 7.986 7.986 7.992 -0.006 RESID 133 (Q): N 119.034 119.034 116.760 2.274 RESID 133 (Q): HA 4.402 4.402 4.627 -0.225 RESID 133 (Q): CA 52.525 52.525 55.274 -2.749 RESID 133 (Q): CB 27.234 27.234 29.616 -2.382 RESID 133 (Q): H 7.233 7.233 8.015 -0.782 RESID 134 (L): N 123.291 123.291 123.058 0.233 RESID 134 (L): HA 4.393 4.393 4.565 -0.172 RESID 134 (L): CA 52.316 52.316 54.062 -1.746 RESID 134 (L): CB 38.847 38.847 39.772 -0.925 RESID 134 (L): H 7.411 7.411 7.805 -0.394 RESID 135 (E): N 128.446 128.446 122.210 6.236 RESID 135 (E): HA 3.946 3.946 3.740 0.206 RESID 135 (E): CA 57.384 57.384 59.413 -2.029 RESID 135 (E): CB 27.296 27.296 28.462 -1.166 RESID 135 (E): H 8.986 8.986 8.271 0.715 RESID 136 (H): N 117.593 117.593 119.666 -2.073 RESID 136 (H): HA 4.383 4.383 4.349 0.034 RESID 136 (H): CA 56.685 56.685 58.748 -2.063 RESID 136 (H): CB 28.413 28.413 30.129 -1.716 RESID 136 (H): H 9.226 9.226 8.034 1.192 RESID 137 (L): N 115.463 115.463 117.343 -1.880 RESID 137 (L): HA 4.507 4.507 4.591 -0.084 RESID 137 (L): CA 51.948 51.948 54.164 -2.216 RESID 137 (L): CB 39.807 39.807 40.115 -0.308 RESID 137 (L): H 7.090 7.090 8.091 -1.001 RESID 138 (K): N 124.686 124.686 120.719 3.967 RESID 138 (K): HA 4.169 4.169 4.774 -0.605 RESID 138 (K): CA 57.158 57.158 57.747 -0.589 RESID 138 (K): CB 30.088 30.088 33.893 -3.805 RESID 138 (K): H 7.698 7.698 7.963 -0.265 RESID 139 (N): N 118.077 118.077 116.909 1.168 RESID 139 (N): HA 4.673 4.673 4.611 0.062 RESID 139 (N): CA 51.782 51.782 54.463 -2.681 RESID 139 (N): CB 35.817 35.817 38.965 -3.148 RESID 139 (N): H 8.485 8.485 7.860 0.625 RESID 140 (I): N 120.880 120.880 120.641 0.239 RESID 140 (I): HA 4.030 4.030 4.124 -0.094 RESID 140 (I): CA 59.566 59.566 61.796 -2.230 RESID 140 (I): CB 35.774 35.774 38.370 -2.596 RESID 140 (I): H 7.549 7.549 7.723 -0.174 RESID 141 (G): N 110.676 110.676 112.159 -1.483 RESID 141 (G): CA 44.664 44.664 44.408 0.256 RESID 141 (G): H 7.663 7.663 8.644 -0.981 RESID 142 (L): N 123.857 123.857 124.029 -0.172 RESID 142 (L): HA 3.693 3.693 3.950 -0.257 RESID 142 (L): CA 55.193 55.193 57.800 -2.607 RESID 142 (L): CB 40.609 40.609 41.699 -1.090 RESID 142 (L): H 8.496 8.496 7.692 0.804 RESID 143 (E): N 118.407 118.407 118.619 -0.212 RESID 143 (E): HA 3.786 3.786 3.952 -0.166 RESID 143 (E): CA 57.222 57.222 59.300 -2.078 RESID 143 (E): CB 26.513 26.513 28.957 -2.444 RESID 143 (E): H 8.672 8.672 8.585 0.087 RESID 144 (N): N 118.477 118.477 116.321 2.156 RESID 144 (N): HA 4.442 4.442 4.430 0.012 RESID 144 (N): CA 52.712 52.712 54.797 -2.085 RESID 144 (N): CB 35.955 35.955 37.951 -1.996 RESID 144 (N): H 7.656 7.656 8.283 -0.627 RESID 145 (L): N 125.354 125.354 119.558 5.796 RESID 145 (L): HA 3.797 3.797 3.784 0.013 RESID 145 (L): CA 56.323 56.323 56.784 -0.461 RESID 145 (L): CB 39.573 39.573 42.016 -2.443 RESID 145 (L): H 7.758 7.758 7.300 0.458 RESID 146 (L): N 116.372 116.372 114.975 1.397 RESID 146 (L): HA 3.876 3.876 3.914 -0.038 RESID 146 (L): CA 53.243 53.243 55.934 -2.691 RESID 146 (L): CB 38.897 38.897 41.605 -2.708 RESID 146 (L): H 7.242 7.242 7.122 0.120 RESID 147 (K): N 120.054 120.054 115.528 4.526 RESID 147 (K): HA 4.312 4.312 4.288 0.024 RESID 147 (K): CA 54.623 54.623 56.000 -1.377 RESID 147 (K): CB 30.260 30.260 32.001 -1.741 RESID 147 (K): H 7.185 7.185 7.766 -0.581 RESID 148 (N): N 119.498 119.498 117.509 1.989 RESID 148 (N): HA 4.962 4.962 4.738 0.224 RESID 148 (N): CA 49.774 49.774 51.909 -2.135 RESID 148 (N): CB 39.486 39.486 39.704 -0.218 RESID 148 (N): H 7.698 7.698 7.514 0.184 RESID 149 (E): N 122.834 122.834 119.465 3.369 RESID 149 (E): HA 4.601 4.601 4.487 0.114 RESID 149 (E): CA 52.219 52.219 55.560 -3.341 RESID 149 (E): CB 26.810 26.810 30.074 -3.264 RESID 149 (E): H 8.767 8.767 8.644 0.123 RESID 150 (P): HA 3.608 3.608 2.857 0.751 RESID 150 (P): CA 63.242 63.242 64.224 -0.982 RESID 150 (P): CB 28.095 28.095 31.032 -2.938 RESID 151 (S): N 112.839 112.839 112.359 0.480 RESID 151 (S): HA 3.835 3.835 4.202 -0.367 RESID 151 (S): CA 59.270 59.270 59.033 0.237 RESID 151 (S): CB 59.451 59.451 63.645 -4.194 RESID 151 (S): H 8.519 8.519 7.452 1.067 RESID 152 (K): N 126.710 126.710 123.053 3.657 RESID 152 (K): HA 4.248 4.248 4.009 0.239 RESID 152 (K): CA 55.765 55.765 59.339 -3.574 RESID 152 (K): CB 30.257 30.257 32.407 -2.150 RESID 152 (K): H 7.006 7.006 8.120 -1.114 RESID 153 (Y): N 123.239 123.239 115.398 7.841 RESID 153 (Y): HA 4.258 4.258 4.505 -0.247 RESID 153 (Y): CA 59.309 59.309 58.389 0.920 RESID 153 (Y): CB 36.334 36.334 37.854 -1.520 RESID 153 (Y): H 8.058 8.058 7.804 0.254 RESID 154 (I): N 120.253 120.253 122.170 -1.917 RESID 154 (I): HA 3.373 3.373 3.100 0.273 RESID 154 (I): CA 63.114 63.114 65.365 -2.251 RESID 154 (I): CB 35.948 35.948 37.181 -1.234 RESID 154 (I): H 8.193 8.193 7.459 0.734 RESID 155 (S): N 117.178 117.178 114.449 2.729 RESID 155 (S): HA 4.091 4.091 4.051 0.040 RESID 155 (S): CA 59.961 59.961 62.324 -2.363 RESID 155 (S): CB 60.148 60.148 62.800 -2.652 RESID 155 (S): H 8.020 8.020 7.731 0.289 RESID 156 (D): N 125.479 125.479 120.894 4.585 RESID 156 (D): HA 4.427 4.427 4.415 0.012 RESID 156 (D): CA 54.760 54.760 56.562 -1.802 RESID 156 (D): CB 37.873 37.873 40.913 -3.039 RESID 156 (D): H 8.638 8.638 7.514 1.124 RESID 157 (R): N 121.542 121.542 119.172 2.370 RESID 157 (R): HA 4.111 4.111 4.262 -0.151 RESID 157 (R): CA 55.928 55.928 58.885 -2.957 RESID 157 (R): CB 27.816 27.816 30.038 -2.222 RESID 157 (R): H 7.888 7.888 8.018 -0.130 RESID 158 (L): N 124.257 124.257 119.106 5.151 RESID 158 (L): HA 4.271 4.271 4.262 0.009 RESID 158 (L): CA 55.213 55.213 58.021 -2.808 RESID 158 (L): CB 38.945 38.945 41.634 -2.689 RESID 158 (L): H 8.442 8.442 7.861 0.581 RESID 159 (A): N 124.146 124.146 121.377 2.769 RESID 159 (A): HA 4.332 4.332 4.181 0.151 RESID 159 (A): CA 51.432 51.432 54.200 -2.768 RESID 159 (A): CB 15.907 15.907 18.575 -2.668 RESID 159 (A): H 8.086 8.086 7.941 0.145 RESID 160 (N): N 118.093 118.093 115.562 2.531 RESID 160 (N): HA 4.992 4.992 4.778 0.214 RESID 160 (N): CA 50.577 50.577 52.209 -1.632 RESID 160 (N): CB 37.733 37.733 38.286 -0.553 RESID 160 (N): H 7.445 7.445 7.982 -0.537 RESID 161 (G): N 108.365 108.365 106.003 2.362 RESID 161 (G): CA 43.646 43.646 44.958 -1.312 RESID 161 (G): H 7.743 7.743 7.756 -0.013 RESID 162 (A): N 123.928 123.928 122.410 1.518 RESID 162 (A): HA 4.873 4.873 4.751 0.122 RESID 162 (A): CA 49.526 49.526 51.386 -1.860 RESID 162 (A): CB 18.060 18.060 21.095 -3.035 RESID 162 (A): H 8.035 8.035 7.769 0.266 RESID 163 (T): N 113.286 113.286 110.720 2.566 RESID 163 (T): HA 4.703 4.703 4.642 0.061 RESID 163 (T): CA 57.791 57.791 61.212 -3.421 RESID 163 (T): CB 68.974 68.974 71.357 -2.383 RESID 163 (T): H 8.451 8.451 8.678 -0.227 RESID 164 (E): N 125.905 125.905 119.100 6.805 RESID 164 (E): HA 5.060 5.060 4.631 0.429 RESID 164 (E): CA 53.585 53.585 54.648 -1.063 RESID 164 (E): CB 29.211 29.211 33.394 -4.183 RESID 164 (E): H 8.716 8.716 8.397 0.319 N HA C CA CB H RESID 3 (A): 5.082 -0.578 ----- -1.339 -4.428 -0.303 RESID 4 (T): 2.034 -0.465 ----- -2.450 -2.991 -0.267 RESID 5 (K): 5.059 -0.383 ----- -1.571 -3.658 -0.340 RESID 6 (T): 5.690 -0.214 ----- -2.090 -3.322 -0.230 RESID 7 (E): 5.670 -0.585 ----- -1.246 -4.125 -0.132 RESID 8 (K): 4.677 ----- ----- -1.669 -4.194 -0.393 RESID 9 (D): 3.741 -0.816 ----- -1.810 -4.010 -0.313 RESID 10 (T): 0.381 -0.186 ----- -2.098 -2.428 -0.174 RESID 11 (L): 1.755 -0.323 ----- -1.112 -3.484 -0.075 RESID 12 (Q): 2.736 -0.222 ----- -2.064 -3.358 -0.388 RESID 13 (S): 2.985 -0.487 ----- -1.800 -2.719 -0.184 RESID 14 (A): 4.683 -0.092 ----- -2.000 -2.205 -0.092 RESID 15 (L): 3.814 0.162 ----- -3.097 -1.654 -0.213 RESID 16 (P): ----- 0.058 ----- -2.263 -1.816 ----- RESID 17 (V): -3.114 -0.151 ----- -2.423 -1.440 -0.393 RESID 18 (I): 3.986 -0.384 ----- -1.887 -4.331 0.309 RESID 19 (E): 8.662 -0.319 ----- -2.106 -2.182 -0.348 RESID 20 (N): 4.686 -0.570 ----- -1.609 -4.789 0.271 RESID 21 (A): 3.787 -0.188 ----- -1.227 -4.170 0.049 RESID 22 (E): 0.628 -0.175 ----- -2.072 -3.710 -0.228 RESID 23 (K): -3.511 -0.020 ----- -1.928 -0.918 -0.594 RESID 24 (N): 1.278 -0.039 ----- -2.260 -2.807 0.451 RESID 25 (T): 2.186 0.206 ----- -3.380 -1.201 -0.025 RESID 26 (V): -0.637 -0.042 ----- -1.569 -4.578 -0.277 RESID 27 (V): 8.558 -0.628 ----- -1.093 -2.463 0.480 RESID 28 (T): 7.471 0.677 ----- -2.302 -2.134 0.043 RESID 29 (K): 1.569 0.301 ----- -3.580 0.668 0.065 RESID 30 (T): 4.803 0.610 ----- -2.101 -0.957 0.711 RESID 31 (L): 1.166 0.906 ----- -5.141 0.974 0.821 RESID 32 (V): 0.670 0.416 ----- -2.477 -1.529 1.144 RESID 33 (L): 4.458 0.198 ----- -2.270 -4.216 0.794 RESID 34 (P): ----- 0.026 ----- -1.839 -2.830 ----- RESID 35 (K): 9.085 0.282 ----- -2.093 -2.491 0.395 RESID 36 (S): 6.409 0.362 ----- -2.504 -2.065 0.249 RESID 37 (D): 4.986 -0.020 ----- -2.034 -3.356 0.255 RESID 38 (D): 2.595 -0.129 ----- -3.904 -3.871 -0.044 RESID 39 (G): -0.863 ----- ----- -2.364 ----- -0.134 RESID 40 (S): 4.916 -0.223 ----- -0.572 -3.985 0.706 RESID 41 (Q): 1.021 0.245 ----- -1.898 -2.603 -0.357 RESID 42 (Q): 11.859 0.852 ----- -2.492 -1.579 0.528 RESID 43 (T): 8.678 0.535 ----- -2.127 -2.319 0.861 RESID 44 (Q): 7.573 0.799 ----- -3.629 -3.935 1.369 RESID 45 (T): 3.626 0.230 ----- -1.069 -2.416 0.341 RESID 46 (I): 7.271 0.356 ----- -2.483 -0.343 0.693 RESID 47 (T): -0.474 0.732 ----- -3.250 -1.533 -0.047 RESID 48 (Y): 5.054 0.206 ----- -2.567 -1.879 1.581 RESID 49 (K): 5.149 0.287 ----- -3.451 -0.568 -0.051 RESID 50 (D): 8.727 -0.415 ----- -0.136 -5.405 1.103 RESID 51 (K): 5.513 -0.170 ----- -2.378 -4.297 0.260 RESID 52 (T): 6.385 0.188 ----- -2.065 -2.365 1.008 RESID 53 (F): 6.451 -0.392 ----- -0.596 -0.082 0.616 RESID 54 (L): -1.615 0.592 ----- -2.641 -2.356 0.445 RESID 55 (S): 6.490 0.082 ----- -1.660 -3.289 0.974 RESID 56 (L): 2.870 0.241 ----- -2.951 -1.286 -0.232 RESID 57 (A): 4.288 0.053 ----- -1.991 -3.917 0.506 RESID 58 (I): 4.943 0.312 ----- -1.907 -1.768 0.745 RESID 59 (Q): 5.083 0.879 ----- -4.756 0.273 0.668 RESID 60 (Q): 12.923 0.698 ----- -3.693 -3.144 1.035 RESID 61 (K): 4.090 0.671 ----- -2.670 -3.211 -0.167 RESID 62 (R): 2.206 -0.062 ----- -2.833 -1.626 1.128 RESID 63 (P): ----- 0.160 ----- -3.227 -2.695 ----- RESID 64 (V): 4.527 -0.123 ----- -2.419 -2.313 -0.454 RESID 65 (S): 9.662 -0.234 ----- -2.387 -3.318 0.029 RESID 66 (D): 0.827 -0.091 ----- -1.212 -2.764 0.138 RESID 67 (E): 1.548 0.177 ----- -1.910 -2.699 0.064 RESID 68 (L): 6.326 0.103 ----- -2.248 -1.961 0.133 RESID 69 (K): 3.355 -0.057 ----- -2.331 -1.937 0.806 RESID 70 (T): 0.681 0.086 ----- -3.145 -2.341 -0.030 RESID 71 (Y): 4.304 -0.058 ----- -1.851 -1.722 0.054 RESID 72 (I): 4.743 -0.111 ----- -2.428 -1.582 0.861 RESID 73 (D): 4.683 0.037 ----- -2.432 -2.862 0.592 RESID 74 (Q): -0.586 0.178 ----- -3.472 -1.603 -0.329 RESID 75 (H): 0.672 0.280 ----- -3.385 -3.377 0.257 RESID 76 (G): 7.648 ----- ----- -2.654 ----- 1.227 RESID 77 (V): 2.562 -0.159 ----- -0.186 -2.224 0.129 RESID 78 (E): 6.497 0.137 ----- -0.956 -2.065 0.101 RESID 79 (E): 3.537 -0.324 ----- -1.204 -3.547 1.399 RESID 80 (T): 2.577 0.217 ----- -1.710 -4.393 -0.035 RESID 81 (Q): 4.447 0.161 ----- -2.726 -2.362 0.957 RESID 82 (K): 1.762 0.131 ----- -1.421 -1.574 -0.043 RESID 83 (A): 3.058 0.275 ----- -2.275 -2.462 0.146 RESID 84 (L): 3.492 0.212 ----- -3.089 -2.245 0.657 RESID 85 (L): 4.598 0.289 ----- -2.324 -1.940 0.050 RESID 86 (E): 3.695 0.121 ----- -2.342 -2.746 0.086 RESID 87 (A): 2.581 0.030 ----- -2.367 -2.726 0.131 RESID 88 (E): 5.506 -0.124 ----- -1.412 -1.808 0.114 RESID 89 (E): 0.192 -0.018 ----- -3.323 -1.726 -0.103 RESID 90 (K): 1.268 0.017 ----- -2.278 -1.846 -0.206 RESID 91 (D): 2.178 0.090 ----- -2.829 -1.867 -0.163 RESID 92 (K): 2.787 0.020 ----- -1.687 -2.374 -0.069 RESID 93 (S): 2.257 0.234 ----- -2.862 -2.965 0.432 RESID 94 (I): 6.176 -0.161 ----- -2.620 -2.968 0.374 RESID 95 (I): 2.861 0.150 ----- -3.056 -1.585 0.148 RESID 96 (E): -0.145 0.082 ----- -2.767 -2.296 -0.341 RESID 97 (A): 2.098 0.098 ----- -2.220 -2.549 -0.209 RESID 98 (R): 0.485 0.013 ----- -0.814 -1.490 0.142 RESID 99 (K): 2.227 0.167 ----- -2.301 -2.081 -0.050 RESID 100 (L): 3.475 0.049 ----- -2.634 -3.219 0.200 RESID 101 (A): 5.331 -0.034 ----- -2.766 -3.101 -0.730 RESID 102 (G): 5.248 ----- ----- -0.970 ----- 0.878 RESID 103 (F): 1.114 -0.424 ----- -2.173 -2.415 -0.037 RESID 104 (K): 7.175 -0.206 ----- -1.401 -2.378 -0.583 RESID 105 (L): 2.572 -0.150 ----- -2.026 -1.008 0.128 RESID 106 (E): 2.007 0.142 ----- -1.881 -1.855 -0.134 RESID 107 (T): 12.661 0.179 ----- -1.071 -3.924 1.092 RESID 108 (K): 6.342 0.144 ----- -2.501 -0.909 0.710 RESID 109 (L): 5.124 0.095 ----- -2.283 -2.557 0.192 RESID 110 (L): 1.296 0.018 ----- -2.599 -1.661 -0.045 RESID 111 (S): 3.534 -0.123 ----- -3.419 -3.224 0.657 RESID 112 (A): -5.363 0.072 ----- -3.465 -1.890 -0.085 RESID 113 (T): 0.843 0.277 ----- -2.874 -1.768 0.338 RESID 114 (E): 4.826 0.016 ----- -2.200 -1.122 -0.681 RESID 115 (L): 6.622 -0.325 ----- -1.996 -1.849 0.155 RESID 116 (Q): 4.639 0.500 ----- -2.730 -0.232 0.269 RESID 117 (T): 5.935 0.016 ----- -2.280 -3.722 0.668 RESID 118 (T): 10.440 0.646 ----- -2.497 -4.010 0.679 RESID 119 (T): 5.744 0.105 ----- -2.845 -2.669 0.251 RESID 120 (S): 1.081 0.200 ----- -3.070 -2.086 0.108 RESID 121 (F): -0.493 0.095 ----- -3.188 -1.553 -0.447 RESID 122 (D): 0.404 -0.246 ----- -2.851 -2.676 -0.094 RESID 123 (F): 3.416 0.353 ----- -2.432 -2.717 -0.203 RESID 124 (Q): 3.185 0.160 ----- -2.095 -2.131 0.431 RESID 125 (V): 3.102 -0.105 ----- -2.788 -1.011 -1.181 RESID 126 (L): 2.091 0.038 ----- -2.243 -1.019 0.235 RESID 127 (D): 2.041 0.033 ----- -3.589 -3.140 0.424 RESID 128 (V): 4.498 0.001 ----- -2.851 -2.278 0.483 RESID 129 (K): 6.398 0.049 ----- -2.258 -2.973 -0.104 RESID 130 (K): 4.560 -0.151 ----- -1.728 -2.806 -0.067 RESID 131 (A): 1.291 -0.272 ----- -2.168 -1.361 0.269 RESID 132 (S): -2.847 -0.169 ----- -2.148 -2.081 -0.006 RESID 133 (Q): 2.274 -0.225 ----- -2.749 -2.382 -0.782 RESID 134 (L): 0.233 -0.172 ----- -1.746 -0.925 -0.394 RESID 135 (E): 6.236 0.206 ----- -2.029 -1.166 0.715 RESID 136 (H): -2.073 0.034 ----- -2.063 -1.716 1.192 RESID 137 (L): -1.880 -0.084 ----- -2.216 -0.308 -1.001 RESID 138 (K): 3.967 -0.605 ----- -0.589 -3.805 -0.265 RESID 139 (N): 1.168 0.062 ----- -2.681 -3.148 0.625 RESID 140 (I): 0.239 -0.094 ----- -2.230 -2.596 -0.174 RESID 141 (G): -1.483 ----- ----- 0.256 ----- -0.981 RESID 142 (L): -0.172 -0.257 ----- -2.607 -1.090 0.804 RESID 143 (E): -0.212 -0.166 ----- -2.078 -2.444 0.087 RESID 144 (N): 2.156 0.012 ----- -2.085 -1.996 -0.627 RESID 145 (L): 5.796 0.013 ----- -0.461 -2.443 0.458 RESID 146 (L): 1.397 -0.038 ----- -2.691 -2.708 0.120 RESID 147 (K): 4.526 0.024 ----- -1.377 -1.741 -0.581 RESID 148 (N): 1.989 0.224 ----- -2.135 -0.218 0.184 RESID 149 (E): 3.369 0.114 ----- -3.341 -3.264 0.123 RESID 150 (P): ----- 0.751 ----- -0.982 -2.938 ----- RESID 151 (S): 0.480 -0.367 ----- 0.237 -4.194 1.067 RESID 152 (K): 3.657 0.239 ----- -3.574 -2.150 -1.114 RESID 153 (Y): 7.841 -0.247 ----- 0.920 -1.520 0.254 RESID 154 (I): -1.917 0.273 ----- -2.251 -1.234 0.734 RESID 155 (S): 2.729 0.040 ----- -2.363 -2.652 0.289 RESID 156 (D): 4.585 0.012 ----- -1.802 -3.039 1.124 RESID 157 (R): 2.370 -0.151 ----- -2.957 -2.222 -0.130 RESID 158 (L): 5.151 0.009 ----- -2.808 -2.689 0.581 RESID 159 (A): 2.769 0.151 ----- -2.768 -2.668 0.145 RESID 160 (N): 2.531 0.214 ----- -1.632 -0.553 -0.537 RESID 161 (G): 2.362 ----- ----- -1.312 ----- -0.013 RESID 162 (A): 1.518 0.122 ----- -1.860 -3.035 0.266 RESID 163 (T): 2.566 0.061 ----- -3.421 -2.383 -0.227 RESID 164 (E): 6.805 0.429 ----- -1.063 -4.183 0.319 DATA CS_STAT_INFO N RMS: 4.590 ppm Count: 158 Average Difference: -3.446 +/- 3.042 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 157 Average Difference: -0.045 +/- 0.310 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: 2.386 ppm Count: 163 Average Difference: 2.220 +/- 0.877 ppm DATA CS_STAT_INFO CB RMS: 2.644 ppm Count: 158 Average Difference: 2.400 +/- 1.113 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 158 Average Difference: -0.175 +/- 0.521 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.675 4.675 5.103 -0.428 RESID 2 (P): CA 60.808 60.808 63.749 -2.942 RESID 2 (P): CB 30.070 30.070 33.267 -3.197 RESID 3 (A): N 126.741 126.741 122.126 4.615 RESID 3 (A): HA 4.494 4.494 4.991 -0.497 RESID 3 (A): CA 50.202 50.202 51.866 -1.664 RESID 3 (A): CB 16.818 16.818 21.212 -4.394 RESID 3 (A): H 8.440 8.440 8.807 -0.367 RESID 4 (T): N 116.015 116.015 113.390 2.625 RESID 4 (T): HA 4.393 4.393 4.934 -0.541 RESID 4 (T): CA 59.148 59.148 62.146 -2.998 RESID 4 (T): CB 67.580 67.580 69.844 -2.264 RESID 4 (T): H 8.050 8.050 8.516 -0.466 RESID 5 (K): N 126.350 126.350 120.290 6.060 RESID 5 (K): HA 4.505 4.505 4.857 -0.352 RESID 5 (K): CA 53.917 53.917 55.577 -1.660 RESID 5 (K): CB 30.684 30.684 35.123 -4.439 RESID 5 (K): H 8.332 8.332 8.909 -0.577 RESID 6 (T): N 118.124 118.124 112.412 5.712 RESID 6 (T): HA 4.440 4.440 4.705 -0.265 RESID 6 (T): CA 59.282 59.282 61.591 -2.309 RESID 6 (T): CB 67.685 67.685 70.425 -2.740 RESID 6 (T): H 8.283 8.283 8.127 0.156 RESID 7 (E): N 125.934 125.934 121.131 4.803 RESID 7 (E): HA 4.344 4.344 4.747 -0.403 RESID 7 (E): CA 54.181 54.181 55.655 -1.474 RESID 7 (E): CB 27.816 27.816 31.990 -4.174 RESID 7 (E): H 8.487 8.487 8.678 -0.191 RESID 8 (K): N 123.945 123.945 121.538 2.407 RESID 8 (K): CA 53.935 53.935 55.697 -1.762 RESID 8 (K): CB 30.565 30.565 34.109 -3.544 RESID 8 (K): H 8.278 8.278 8.650 -0.372 RESID 9 (D): N 123.624 123.624 118.594 5.030 RESID 9 (D): HA 4.339 4.339 5.093 -0.754 RESID 9 (D): CA 52.123 52.123 53.174 -1.051 RESID 9 (D): CB 38.933 38.933 42.658 -3.725 RESID 9 (D): H 8.277 8.277 8.671 -0.394 RESID 10 (T): N 116.812 116.812 112.383 4.429 RESID 10 (T): HA 4.349 4.349 4.543 -0.194 RESID 10 (T): CA 59.634 59.634 61.797 -2.163 RESID 10 (T): CB 67.254 67.254 69.306 -2.052 RESID 10 (T): H 8.049 8.049 8.381 -0.332 RESID 11 (L): N 126.610 126.610 124.699 1.911 RESID 11 (L): HA 4.392 4.392 4.426 -0.034 RESID 11 (L): CA 53.078 53.078 55.482 -2.404 RESID 11 (L): CB 39.633 39.633 42.643 -3.010 RESID 11 (L): H 8.191 8.191 8.779 -0.588 RESID 12 (Q): N 123.274 123.274 121.084 2.190 RESID 12 (Q): HA 4.382 4.382 4.853 -0.471 RESID 12 (Q): CA 53.574 53.574 54.993 -1.419 RESID 12 (Q): CB 26.803 26.803 31.834 -5.031 RESID 12 (Q): H 8.280 8.280 8.729 -0.449 RESID 13 (S): N 119.027 119.027 114.347 4.680 RESID 13 (S): HA 4.471 4.471 5.192 -0.721 RESID 13 (S): CA 55.869 55.869 57.838 -1.969 RESID 13 (S): CB 61.424 61.424 64.605 -3.181 RESID 13 (S): H 8.178 8.178 8.747 -0.569 RESID 14 (A): N 128.314 128.314 123.739 4.575 RESID 14 (A): HA 4.434 4.434 5.104 -0.670 RESID 14 (A): CA 49.696 49.696 51.408 -1.712 RESID 14 (A): CB 17.081 17.081 19.964 -2.883 RESID 14 (A): H 8.195 8.195 8.665 -0.470 RESID 15 (L): N 125.175 125.175 120.815 4.360 RESID 15 (L): HA 4.640 4.640 4.782 -0.142 RESID 15 (L): CA 50.604 50.604 53.029 -2.425 RESID 15 (L): CB 39.467 39.467 44.013 -4.546 RESID 15 (L): H 8.050 8.050 8.820 -0.770 RESID 16 (P): HA 4.504 4.504 4.646 -0.142 RESID 16 (P): CA 60.631 60.631 62.813 -2.182 RESID 16 (P): CB 29.658 29.658 32.569 -2.911 RESID 17 (V): N 123.223 123.223 117.610 5.613 RESID 17 (V): HA 4.134 4.134 4.622 -0.488 RESID 17 (V): CA 59.827 59.827 61.043 -1.216 RESID 17 (V): CB 30.377 30.377 33.384 -3.007 RESID 17 (V): H 8.134 8.134 8.336 -0.202 RESID 18 (I): N 127.777 127.777 120.765 7.012 RESID 18 (I): HA 4.243 4.243 4.732 -0.489 RESID 18 (I): CA 58.322 58.322 61.132 -2.810 RESID 18 (I): CB 36.254 36.254 40.528 -4.274 RESID 18 (I): H 8.187 8.187 8.947 -0.760 RESID 19 (E): N 128.148 128.148 121.946 6.202 RESID 19 (E): HA 4.337 4.337 4.920 -0.583 RESID 19 (E): CA 54.091 54.091 55.307 -1.216 RESID 19 (E): CB 28.176 28.176 32.509 -4.333 RESID 19 (E): H 8.475 8.475 8.709 -0.234 RESID 20 (N): N 122.788 122.788 117.958 4.830 RESID 20 (N): HA 4.695 4.695 4.892 -0.197 RESID 20 (N): CA 50.822 50.822 53.289 -2.467 RESID 20 (N): CB 36.366 36.366 39.374 -3.008 RESID 20 (N): H 8.477 8.477 8.493 -0.016 RESID 21 (A): N 127.253 127.253 123.923 3.330 RESID 21 (A): HA 4.321 4.321 4.395 -0.074 RESID 21 (A): CA 50.688 50.688 52.074 -1.386 RESID 21 (A): CB 16.913 16.913 20.406 -3.493 RESID 21 (A): H 8.325 8.325 8.127 0.198 RESID 22 (E): N 122.044 122.044 120.663 1.381 RESID 22 (E): HA 4.293 4.293 4.333 -0.040 RESID 22 (E): CA 54.583 54.583 56.650 -2.067 RESID 22 (E): CB 27.285 27.285 28.779 -1.494 RESID 22 (E): H 8.415 8.415 8.484 -0.069 RESID 23 (K): N 123.622 123.622 123.079 0.543 RESID 23 (K): HA 4.325 4.325 4.588 -0.263 RESID 23 (K): CA 54.496 54.496 55.198 -0.702 RESID 23 (K): CB 30.653 30.653 34.323 -3.670 RESID 23 (K): H 8.127 8.127 8.038 0.089 RESID 24 (N): N 120.652 120.652 118.862 1.790 RESID 24 (N): HA 4.841 4.841 4.803 0.038 RESID 24 (N): CA 50.663 50.663 53.187 -2.524 RESID 24 (N): CB 36.775 36.775 38.835 -2.060 RESID 24 (N): H 8.424 8.424 8.459 -0.035 RESID 25 (T): N 117.102 117.102 113.525 3.577 RESID 25 (T): HA 4.367 4.367 4.469 -0.102 RESID 25 (T): CA 59.500 59.500 61.169 -1.669 RESID 25 (T): CB 67.610 67.610 69.876 -2.266 RESID 25 (T): H 7.852 7.852 8.259 -0.407 RESID 26 (V): N 126.491 126.491 123.574 2.917 RESID 26 (V): HA 4.167 4.167 4.434 -0.267 RESID 26 (V): CA 60.193 60.193 61.200 -1.007 RESID 26 (V): CB 29.605 29.605 34.559 -4.954 RESID 26 (V): H 8.080 8.080 8.240 -0.160 RESID 27 (V): N 132.992 132.992 124.856 8.136 RESID 27 (V): HA 4.081 4.081 4.396 -0.315 RESID 27 (V): CA 58.984 58.984 60.066 -1.082 RESID 27 (V): CB 31.540 31.540 32.905 -1.365 RESID 27 (V): H 8.830 8.830 8.944 -0.114 RESID 28 (T): N 123.576 123.576 114.912 8.664 RESID 28 (T): HA 5.553 5.553 4.887 0.666 RESID 28 (T): CA 58.738 58.738 60.710 -1.972 RESID 28 (T): CB 68.443 68.443 71.161 -2.718 RESID 28 (T): H 8.165 8.165 7.883 0.282 RESID 29 (K): N 129.099 129.099 124.775 4.324 RESID 29 (K): HA 4.942 4.942 4.687 0.255 RESID 29 (K): CA 51.779 51.779 55.295 -3.516 RESID 29 (K): CB 35.096 35.096 36.341 -1.245 RESID 29 (K): H 9.273 9.273 8.640 0.633 RESID 30 (T): N 123.510 123.510 122.688 0.822 RESID 30 (T): HA 5.428 5.428 5.179 0.249 RESID 30 (T): CA 59.784 59.784 61.579 -1.795 RESID 30 (T): CB 67.818 67.818 70.519 -2.701 RESID 30 (T): H 8.993 8.993 8.571 0.422 RESID 31 (L): N 128.293 128.293 129.306 -1.013 RESID 31 (L): HA 5.220 5.220 5.013 0.207 RESID 31 (L): CA 50.055 50.055 53.297 -3.242 RESID 31 (L): CB 43.399 43.399 42.427 0.972 RESID 31 (L): H 9.557 9.557 9.176 0.381 RESID 32 (V): N 126.919 126.919 126.872 0.047 RESID 32 (V): HA 4.451 4.451 4.107 0.344 RESID 32 (V): CA 59.664 59.664 61.222 -1.558 RESID 32 (V): CB 29.449 29.449 30.131 -0.682 RESID 32 (V): H 9.364 9.364 8.843 0.521 RESID 33 (L): N 133.503 133.503 129.675 3.828 RESID 33 (L): HA 4.556 4.556 4.502 0.054 RESID 33 (L): CA 52.004 52.004 52.410 -0.406 RESID 33 (L): CB 36.847 36.847 41.023 -4.176 RESID 33 (L): H 8.587 8.587 7.925 0.662 RESID 34 (P): HA 4.481 4.481 4.432 0.049 RESID 34 (P): CA 60.445 60.445 62.293 -1.848 RESID 34 (P): CB 29.565 29.565 32.429 -2.865 RESID 35 (K): N 127.420 127.420 119.772 7.648 RESID 35 (K): HA 4.366 4.366 4.413 -0.047 RESID 35 (K): CA 55.119 55.119 56.783 -1.664 RESID 35 (K): CB 30.594 30.594 33.051 -2.457 RESID 35 (K): H 8.666 8.666 8.412 0.254 RESID 36 (S): N 122.222 122.222 122.930 -0.708 RESID 36 (S): HA 4.753 4.753 4.404 0.349 RESID 36 (S): CA 55.328 55.328 59.421 -4.093 RESID 36 (S): CB 61.728 61.728 61.982 -0.254 RESID 36 (S): H 8.771 8.771 8.881 -0.110 RESID 37 (D): N 126.346 126.346 123.853 2.493 RESID 37 (D): HA 4.454 4.454 4.323 0.131 RESID 37 (D): CA 54.616 54.616 57.662 -3.046 RESID 37 (D): CB 37.985 37.985 40.345 -2.360 RESID 37 (D): H 8.859 8.859 8.557 0.302 RESID 38 (D): N 119.171 119.171 119.284 -0.113 RESID 38 (D): HA 4.615 4.615 4.677 -0.062 RESID 38 (D): CA 50.788 50.788 54.303 -3.515 RESID 38 (D): CB 37.635 37.635 41.691 -4.056 RESID 38 (D): H 7.944 7.944 8.013 -0.069 RESID 39 (G): N 110.352 110.352 113.614 -3.262 RESID 39 (G): CA 42.761 42.761 45.264 -2.503 RESID 39 (G): H 8.145 8.145 8.271 -0.126 RESID 40 (S): N 120.090 120.090 121.951 -1.861 RESID 40 (S): HA 4.877 4.877 4.717 0.160 RESID 40 (S): CA 56.525 56.525 58.600 -2.075 RESID 40 (S): CB 62.245 62.245 63.513 -1.268 RESID 40 (S): H 8.344 8.344 8.287 0.057 RESID 41 (Q): N 122.551 122.551 125.723 -3.172 RESID 41 (Q): HA 4.927 4.927 4.763 0.164 RESID 41 (Q): CA 53.414 53.414 54.566 -1.152 RESID 41 (Q): CB 30.314 30.314 33.453 -3.139 RESID 41 (Q): H 8.627 8.627 8.957 -0.330 RESID 42 (Q): N 131.724 131.724 119.075 12.649 RESID 42 (Q): HA 5.611 5.611 4.692 0.919 RESID 42 (Q): CA 52.072 52.072 54.800 -2.728 RESID 42 (Q): CB 30.319 30.319 32.458 -2.139 RESID 42 (Q): H 9.189 9.189 8.590 0.599 RESID 43 (T): N 122.202 122.202 113.731 8.471 RESID 43 (T): HA 5.380 5.380 5.136 0.244 RESID 43 (T): CA 58.863 58.863 60.962 -2.099 RESID 43 (T): CB 68.893 68.893 72.378 -3.485 RESID 43 (T): H 9.139 9.139 7.953 1.186 RESID 44 (Q): N 127.190 127.190 121.214 5.976 RESID 44 (Q): HA 5.634 5.634 5.090 0.544 RESID 44 (Q): CA 51.668 51.668 54.822 -3.154 RESID 44 (Q): CB 28.910 28.910 33.085 -4.175 RESID 44 (Q): H 9.760 9.760 8.546 1.214 RESID 45 (T): N 123.479 123.479 120.517 2.962 RESID 45 (T): HA 5.421 5.421 5.187 0.234 RESID 45 (T): CA 60.071 60.071 61.639 -1.568 RESID 45 (T): CB 67.541 67.541 69.788 -2.247 RESID 45 (T): H 9.518 9.518 9.153 0.365 RESID 46 (I): N 133.908 133.908 127.156 6.752 RESID 46 (I): HA 5.003 5.003 4.750 0.253 RESID 46 (I): CA 58.471 58.471 60.691 -2.220 RESID 46 (I): CB 39.945 39.945 39.398 0.547 RESID 46 (I): H 9.830 9.830 9.150 0.680 RESID 47 (T): N 124.701 124.701 124.285 0.416 RESID 47 (T): HA 6.048 6.048 4.779 1.269 RESID 47 (T): CA 58.551 58.551 62.998 -4.447 RESID 47 (T): CB 67.819 67.819 69.347 -1.528 RESID 47 (T): H 8.843 8.843 8.556 0.287 RESID 48 (Y): N 127.369 127.369 122.551 4.818 RESID 48 (Y): HA 5.278 5.278 4.914 0.364 RESID 48 (Y): CA 53.729 53.729 56.233 -2.503 RESID 48 (Y): CB 39.432 39.432 40.825 -1.393 RESID 48 (Y): H 9.638 9.638 8.457 1.181 RESID 49 (K): N 122.138 122.138 116.939 5.199 RESID 49 (K): HA 4.656 4.656 4.486 0.170 RESID 49 (K): CA 52.972 52.972 56.608 -3.636 RESID 49 (K): CB 33.603 33.603 34.251 -0.647 RESID 49 (K): H 8.560 8.560 8.859 -0.299 RESID 50 (D): N 130.208 130.208 121.692 8.516 RESID 50 (D): HA 4.304 4.304 4.757 -0.453 RESID 50 (D): CA 54.760 54.760 54.866 -0.106 RESID 50 (D): CB 37.339 37.339 42.726 -5.387 RESID 50 (D): H 9.597 9.597 8.605 0.992 RESID 51 (K): N 124.586 124.586 119.154 5.432 RESID 51 (K): HA 4.531 4.531 4.380 0.151 RESID 51 (K): CA 53.734 53.734 56.224 -2.490 RESID 51 (K): CB 30.395 30.395 34.695 -4.300 RESID 51 (K): H 8.450 8.450 8.227 0.223 RESID 52 (T): N 120.044 120.044 113.746 6.298 RESID 52 (T): HA 4.717 4.717 4.518 0.199 RESID 52 (T): CA 59.313 59.313 60.092 -0.779 RESID 52 (T): CB 68.815 68.815 70.124 -1.309 RESID 52 (T): H 8.658 8.658 7.651 1.008 RESID 53 (F): N 128.987 128.987 121.960 7.027 RESID 53 (F): HA 4.283 4.283 4.426 -0.143 RESID 53 (F): CA 57.989 57.989 58.604 -0.615 RESID 53 (F): CB 38.311 38.311 37.822 0.489 RESID 53 (F): H 9.218 9.218 8.807 0.411 RESID 54 (L): N 124.874 124.874 123.667 1.207 RESID 54 (L): HA 4.929 4.929 4.498 0.431 RESID 54 (L): CA 54.241 54.241 55.941 -1.700 RESID 54 (L): CB 40.517 40.517 42.448 -1.931 RESID 54 (L): H 9.391 9.391 8.167 1.224 RESID 55 (S): N 115.516 115.516 109.928 5.588 RESID 55 (S): HA 5.194 5.194 5.422 -0.228 RESID 55 (S): CA 55.818 55.818 57.654 -1.836 RESID 55 (S): CB 63.474 63.474 67.109 -3.635 RESID 55 (S): H 8.736 8.736 7.593 1.143 RESID 56 (L): N 124.352 124.352 123.807 0.545 RESID 56 (L): HA 5.543 5.543 5.349 0.194 RESID 56 (L): CA 51.637 51.637 53.563 -1.926 RESID 56 (L): CB 45.513 45.513 46.271 -0.758 RESID 56 (L): H 8.328 8.328 9.277 -0.949 RESID 57 (A): N 131.450 131.450 128.879 2.571 RESID 57 (A): HA 5.505 5.505 5.398 0.107 RESID 57 (A): CA 48.202 48.202 51.202 -3.000 RESID 57 (A): CB 18.964 18.964 21.562 -2.598 RESID 57 (A): H 9.208 9.208 9.088 0.120 RESID 58 (I): N 126.248 126.248 126.562 -0.314 RESID 58 (I): HA 4.784 4.784 4.388 0.396 RESID 58 (I): CA 58.247 58.247 61.771 -3.524 RESID 58 (I): CB 38.045 38.045 38.177 -0.132 RESID 58 (I): H 9.597 9.597 8.456 1.141 RESID 59 (Q): N 132.065 132.065 127.351 4.714 RESID 59 (Q): HA 5.247 5.247 4.615 0.632 RESID 59 (Q): CA 52.164 52.164 56.444 -4.280 RESID 59 (Q): CB 29.661 29.661 30.717 -1.056 RESID 59 (Q): H 9.389 9.389 8.622 0.767 RESID 60 (Q): N 130.314 130.314 118.425 11.889 RESID 60 (Q): HA 5.209 5.209 5.064 0.145 RESID 60 (Q): CA 52.021 52.021 54.611 -2.590 RESID 60 (Q): CB 29.476 29.476 34.192 -4.716 RESID 60 (Q): H 9.471 9.471 8.729 0.742 RESID 61 (K): N 131.044 131.044 121.473 9.571 RESID 61 (K): HA 5.415 5.415 5.114 0.301 RESID 61 (K): CA 53.120 53.120 56.247 -3.127 RESID 61 (K): CB 32.417 32.417 35.713 -3.296 RESID 61 (K): H 8.893 8.893 8.672 0.221 RESID 62 (R): N 125.397 125.397 122.128 3.269 RESID 62 (R): HA 5.003 5.003 5.329 -0.326 RESID 62 (R): CA 51.091 51.091 53.686 -2.595 RESID 62 (R): CB 29.878 29.878 31.808 -1.930 RESID 62 (R): H 9.120 9.120 8.399 0.721 RESID 63 (P): HA 4.975 4.975 4.965 0.010 RESID 63 (P): CA 59.497 59.497 62.368 -2.871 RESID 63 (P): CB 29.884 29.884 32.428 -2.544 RESID 64 (V): N 121.305 121.305 119.380 1.925 RESID 64 (V): HA 4.024 4.024 4.557 -0.533 RESID 64 (V): CA 59.677 59.677 61.074 -1.397 RESID 64 (V): CB 30.365 30.365 32.974 -2.609 RESID 64 (V): H 7.520 7.520 8.047 -0.527 RESID 65 (S): N 123.215 123.215 113.259 9.956 RESID 65 (S): HA 4.521 4.521 4.748 -0.227 RESID 65 (S): CA 54.897 54.897 57.070 -2.173 RESID 65 (S): CB 62.564 62.564 64.657 -2.093 RESID 65 (S): H 8.080 8.080 8.000 0.080 RESID 66 (D): N 123.802 123.802 121.781 2.021 RESID 66 (D): HA 4.429 4.429 4.614 -0.185 RESID 66 (D): CA 55.378 55.378 56.350 -0.972 RESID 66 (D): CB 38.038 38.038 41.026 -2.988 RESID 66 (D): H 8.900 8.900 8.652 0.248 RESID 67 (E): N 121.943 121.943 120.330 1.613 RESID 67 (E): HA 4.189 4.189 4.040 0.149 RESID 67 (E): CA 57.440 57.440 59.302 -1.862 RESID 67 (E): CB 26.785 26.785 29.474 -2.689 RESID 67 (E): H 8.717 8.717 8.473 0.244 RESID 68 (L): N 125.458 125.458 120.040 5.418 RESID 68 (L): HA 4.343 4.343 4.131 0.212 RESID 68 (L): CA 54.472 54.472 57.165 -2.693 RESID 68 (L): CB 39.404 39.404 42.011 -2.607 RESID 68 (L): H 7.820 7.820 7.931 -0.111 RESID 69 (K): N 123.868 123.868 119.200 4.668 RESID 69 (K): HA 4.006 4.006 4.028 -0.022 RESID 69 (K): CA 57.617 57.617 59.805 -2.188 RESID 69 (K): CB 30.037 30.037 31.905 -1.868 RESID 69 (K): H 8.690 8.690 7.686 1.004 RESID 70 (T): N 117.109 117.109 116.166 0.943 RESID 70 (T): HA 4.088 4.088 4.009 0.079 RESID 70 (T): CA 63.879 63.879 67.075 -3.196 RESID 70 (T): CB 66.383 66.383 68.682 -2.299 RESID 70 (T): H 7.935 7.935 7.825 0.110 RESID 71 (Y): N 127.006 127.006 123.040 3.966 RESID 71 (Y): HA 4.205 4.205 4.290 -0.085 RESID 71 (Y): CA 60.225 60.225 61.987 -1.762 RESID 71 (Y): CB 36.545 36.545 38.097 -1.552 RESID 71 (Y): H 7.683 7.683 7.615 0.068 RESID 72 (I): N 125.064 125.064 120.704 4.360 RESID 72 (I): HA 3.679 3.679 3.700 -0.021 RESID 72 (I): CA 62.895 62.895 65.148 -2.253 RESID 72 (I): CB 36.276 36.276 37.954 -1.678 RESID 72 (I): H 9.083 9.083 7.885 1.198 RESID 73 (D): N 124.900 124.900 118.448 6.452 RESID 73 (D): HA 4.389 4.389 4.349 0.040 RESID 73 (D): CA 55.038 55.038 57.063 -2.025 RESID 73 (D): CB 38.107 38.107 40.911 -2.804 RESID 73 (D): H 8.751 8.751 8.307 0.444 RESID 74 (Q): N 117.025 117.025 117.596 -0.571 RESID 74 (Q): HA 4.138 4.138 3.973 0.165 RESID 74 (Q): CA 54.810 54.810 58.313 -3.503 RESID 74 (Q): CB 27.564 27.564 29.032 -1.468 RESID 74 (Q): H 7.447 7.447 7.726 -0.279 RESID 75 (H): N 116.494 116.494 115.618 0.876 RESID 75 (H): HA 4.716 4.716 4.451 0.265 RESID 75 (H): CA 54.066 54.066 57.194 -3.127 RESID 75 (H): CB 28.302 28.302 31.705 -3.403 RESID 75 (H): H 8.402 8.402 8.177 0.225 RESID 76 (G): N 112.564 112.564 103.703 8.861 RESID 76 (G): CA 41.896 41.896 44.932 -3.036 RESID 76 (G): H 9.091 9.091 7.552 1.539 RESID 77 (V): N 124.763 124.763 120.403 4.360 RESID 77 (V): HA 3.565 3.565 4.154 -0.589 RESID 77 (V): CA 64.951 64.951 64.699 0.252 RESID 77 (V): CB 29.838 29.838 32.242 -2.404 RESID 77 (V): H 8.927 8.927 8.445 0.482 RESID 78 (E): N 124.388 124.388 120.077 4.311 RESID 78 (E): HA 4.148 4.148 4.064 0.084 RESID 78 (E): CA 58.316 58.316 59.248 -0.932 RESID 78 (E): CB 26.459 26.459 28.857 -2.398 RESID 78 (E): H 8.781 8.781 8.525 0.256 RESID 79 (E): N 121.887 121.887 119.618 2.269 RESID 79 (E): HA 4.188 4.188 4.110 0.078 RESID 79 (E): CA 56.545 56.545 59.633 -3.088 RESID 79 (E): CB 27.033 27.033 28.981 -1.948 RESID 79 (E): H 9.231 9.231 8.609 0.622 RESID 80 (T): N 120.781 120.781 114.746 6.035 RESID 80 (T): HA 4.059 4.059 4.135 -0.076 RESID 80 (T): CA 65.487 65.487 66.154 -0.667 RESID 80 (T): CB 64.369 64.369 68.335 -3.966 RESID 80 (T): H 7.858 7.858 7.740 0.118 RESID 81 (Q): N 125.303 125.303 121.230 4.073 RESID 81 (Q): HA 4.044 4.044 4.029 0.015 RESID 81 (Q): CA 56.969 56.969 58.951 -1.982 RESID 81 (Q): CB 26.077 26.077 28.218 -2.141 RESID 81 (Q): H 8.765 8.765 7.732 1.033 RESID 82 (K): N 120.458 120.458 119.697 0.761 RESID 82 (K): HA 4.089 4.089 3.963 0.126 RESID 82 (K): CA 57.312 57.312 59.215 -1.903 RESID 82 (K): CB 30.154 30.154 31.860 -1.706 RESID 82 (K): H 7.521 7.521 7.568 -0.047 RESID 83 (A): N 125.234 125.234 120.407 4.827 RESID 83 (A): HA 4.217 4.217 3.942 0.275 RESID 83 (A): CA 52.442 52.442 54.533 -2.091 RESID 83 (A): CB 15.287 15.287 17.854 -2.567 RESID 83 (A): H 7.782 7.782 8.081 -0.299 RESID 84 (L): N 123.348 123.348 118.605 4.743 RESID 84 (L): HA 4.058 4.058 3.905 0.153 RESID 84 (L): CA 55.499 55.499 57.466 -1.967 RESID 84 (L): CB 39.308 39.308 41.275 -1.967 RESID 84 (L): H 8.590 8.590 7.374 1.216 RESID 85 (L): N 122.872 122.872 119.213 3.659 RESID 85 (L): HA 4.170 4.170 3.971 0.199 RESID 85 (L): CA 55.396 55.396 56.647 -1.251 RESID 85 (L): CB 38.741 38.741 39.914 -1.173 RESID 85 (L): H 7.892 7.892 7.611 0.281 RESID 86 (E): N 122.713 122.713 118.852 3.861 RESID 86 (E): HA 4.085 4.085 4.081 0.004 RESID 86 (E): CA 56.745 56.745 59.270 -2.525 RESID 86 (E): CB 26.903 26.903 29.528 -2.625 RESID 86 (E): H 8.124 8.124 7.911 0.213 RESID 87 (A): N 123.163 123.163 121.459 1.704 RESID 87 (A): HA 4.141 4.141 4.078 0.063 RESID 87 (A): CA 52.268 52.268 54.814 -2.546 RESID 87 (A): CB 15.632 15.632 18.254 -2.622 RESID 87 (A): H 7.765 7.765 7.278 0.487 RESID 88 (E): N 121.945 121.945 117.358 4.587 RESID 88 (E): HA 4.084 4.084 4.082 0.003 RESID 88 (E): CA 56.935 56.935 58.331 -1.395 RESID 88 (E): CB 28.027 28.027 29.444 -1.417 RESID 88 (E): H 7.846 7.846 7.932 -0.086 RESID 89 (E): N 117.978 117.978 118.768 -0.790 RESID 89 (E): HA 4.093 4.093 4.103 -0.010 RESID 89 (E): CA 55.214 55.214 58.471 -3.257 RESID 89 (E): CB 27.407 27.407 28.960 -1.553 RESID 89 (E): H 7.634 7.634 8.254 -0.620 RESID 90 (K): N 117.519 117.519 117.644 -0.125 RESID 90 (K): HA 4.431 4.431 4.205 0.226 RESID 90 (K): CA 53.018 53.018 57.146 -4.128 RESID 90 (K): CB 31.031 31.031 32.726 -1.695 RESID 90 (K): H 7.247 7.247 7.478 -0.231 RESID 91 (D): N 124.888 124.888 120.911 3.977 RESID 91 (D): HA 4.683 4.683 4.585 0.098 RESID 91 (D): CA 51.199 51.199 53.875 -2.676 RESID 91 (D): CB 39.581 39.581 42.007 -2.426 RESID 91 (D): H 7.370 7.370 7.711 -0.341 RESID 92 (K): N 129.311 129.311 127.592 1.719 RESID 92 (K): HA 4.013 4.013 3.888 0.125 RESID 92 (K): CA 57.216 57.216 59.788 -2.571 RESID 92 (K): CB 30.015 30.015 32.513 -2.498 RESID 92 (K): H 8.795 8.795 8.823 -0.028 RESID 93 (S): N 118.112 118.112 114.605 3.507 RESID 93 (S): HA 4.439 4.439 4.188 0.251 RESID 93 (S): CA 58.945 58.945 61.803 -2.858 RESID 93 (S): CB 60.278 60.278 63.066 -2.788 RESID 93 (S): H 8.488 8.488 8.425 0.063 RESID 94 (I): N 128.950 128.950 121.670 7.280 RESID 94 (I): HA 3.482 3.482 3.701 -0.219 RESID 94 (I): CA 62.349 62.349 64.078 -1.728 RESID 94 (I): CB 34.753 34.753 38.167 -3.414 RESID 94 (I): H 7.722 7.722 7.385 0.337 RESID 95 (I): N 123.598 123.598 120.767 2.831 RESID 95 (I): HA 3.595 3.595 3.526 0.069 RESID 95 (I): CA 62.747 62.747 65.576 -2.829 RESID 95 (I): CB 35.972 35.972 37.519 -1.547 RESID 95 (I): H 8.378 8.378 8.362 0.016 RESID 96 (E): N 118.317 118.317 117.856 0.461 RESID 96 (E): HA 3.984 3.984 3.978 0.006 RESID 96 (E): CA 56.495 56.495 59.206 -2.711 RESID 96 (E): CB 27.173 27.173 28.992 -1.819 RESID 96 (E): H 7.680 7.680 7.683 -0.003 RESID 97 (A): N 124.797 124.797 122.207 2.590 RESID 97 (A): HA 3.825 3.825 3.800 0.025 RESID 97 (A): CA 52.297 52.297 54.404 -2.107 RESID 97 (A): CB 14.989 14.989 17.247 -2.258 RESID 97 (A): H 7.383 7.383 7.532 -0.149 RESID 98 (R): N 115.469 115.469 116.560 -1.091 RESID 98 (R): HA 4.306 4.306 4.276 0.030 RESID 98 (R): CA 56.490 56.490 58.562 -2.072 RESID 98 (R): CB 28.238 28.238 29.939 -1.701 RESID 98 (R): H 8.229 8.229 7.592 0.637 RESID 99 (K): N 120.219 120.219 118.153 2.066 RESID 99 (K): HA 4.258 4.258 4.090 0.168 RESID 99 (K): CA 55.241 55.241 57.847 -2.606 RESID 99 (K): CB 30.496 30.496 32.720 -2.224 RESID 99 (K): H 7.270 7.270 7.460 -0.190 RESID 100 (L): N 123.800 123.800 119.824 3.976 RESID 100 (L): HA 4.341 4.341 4.271 0.070 RESID 100 (L): CA 52.079 52.079 54.961 -2.882 RESID 100 (L): CB 39.131 39.131 42.343 -3.212 RESID 100 (L): H 7.837 7.837 7.713 0.124 RESID 101 (A): N 130.512 130.512 126.764 3.748 RESID 101 (A): HA 4.376 4.376 4.433 -0.057 RESID 101 (A): CA 50.404 50.404 53.132 -2.728 RESID 101 (A): CB 15.796 15.796 18.659 -2.863 RESID 101 (A): H 8.213 8.213 9.005 -0.792 RESID 102 (G): N 110.659 110.659 105.519 5.140 RESID 102 (G): CA 43.893 43.893 44.766 -0.873 RESID 102 (G): H 8.738 8.738 8.120 0.618 RESID 103 (F): N 123.097 123.097 123.274 -0.177 RESID 103 (F): HA 5.220 5.220 5.130 0.090 RESID 103 (F): CA 53.768 53.768 58.186 -4.418 RESID 103 (F): CB 40.574 40.574 40.648 -0.074 RESID 103 (F): H 7.514 7.514 7.585 -0.071 RESID 104 (K): N 130.652 130.652 125.599 5.053 RESID 104 (K): HA 4.120 4.120 4.327 -0.207 RESID 104 (K): CA 52.979 52.979 54.519 -1.540 RESID 104 (K): CB 34.237 34.237 36.954 -2.717 RESID 104 (K): H 7.473 7.473 7.895 -0.422 RESID 105 (L): N 127.372 127.372 120.998 6.374 RESID 105 (L): HA 4.996 4.996 4.461 0.535 RESID 105 (L): CA 51.736 51.736 54.267 -2.531 RESID 105 (L): CB 43.964 43.964 44.846 -0.882 RESID 105 (L): H 8.393 8.393 8.178 0.215 RESID 106 (E): N 129.358 129.358 125.361 3.997 RESID 106 (E): HA 4.844 4.844 4.604 0.240 RESID 106 (E): CA 52.790 52.790 55.141 -2.351 RESID 106 (E): CB 31.628 31.628 32.424 -0.796 RESID 106 (E): H 8.849 8.849 8.635 0.214 RESID 107 (T): N 131.118 131.118 120.590 10.528 RESID 107 (T): HA 5.110 5.110 4.726 0.384 RESID 107 (T): CA 59.832 59.832 62.083 -2.251 RESID 107 (T): CB 66.671 66.671 69.493 -2.822 RESID 107 (T): H 9.433 9.433 8.365 1.068 RESID 108 (K): N 129.114 129.114 124.768 4.346 RESID 108 (K): HA 4.824 4.824 4.781 0.043 RESID 108 (K): CA 52.194 52.194 54.673 -2.479 RESID 108 (K): CB 34.388 34.388 36.776 -2.388 RESID 108 (K): H 9.410 9.410 8.973 0.437 RESID 109 (L): N 129.323 129.323 126.839 2.484 RESID 109 (L): HA 4.704 4.704 4.476 0.228 RESID 109 (L): CA 52.108 52.108 54.685 -2.577 RESID 109 (L): CB 39.655 39.655 42.425 -2.770 RESID 109 (L): H 8.862 8.862 9.143 -0.281 RESID 110 (L): N 129.123 129.123 127.952 1.171 RESID 110 (L): HA 4.223 4.223 4.141 0.082 RESID 110 (L): CA 53.782 53.782 56.912 -3.130 RESID 110 (L): CB 40.661 40.661 42.487 -1.826 RESID 110 (L): H 8.373 8.373 8.480 -0.107 RESID 111 (S): N 114.587 114.587 110.836 3.751 RESID 111 (S): HA 4.557 4.557 4.680 -0.123 RESID 111 (S): CA 53.889 53.889 57.363 -3.474 RESID 111 (S): CB 61.830 61.830 65.325 -3.494 RESID 111 (S): H 8.400 8.400 7.913 0.487 RESID 112 (A): N 118.269 118.269 123.751 -5.482 RESID 112 (A): HA 4.309 4.309 4.201 0.108 RESID 112 (A): CA 51.214 51.214 54.584 -3.370 RESID 112 (A): CB 16.588 16.588 18.517 -1.929 RESID 112 (A): H 8.556 8.556 8.575 -0.019 RESID 113 (T): N 102.878 102.878 102.202 0.676 RESID 113 (T): HA 4.662 4.662 4.389 0.273 RESID 113 (T): CA 58.689 58.689 61.609 -2.920 RESID 113 (T): CB 67.905 67.905 69.741 -1.836 RESID 113 (T): H 8.065 8.065 7.749 0.316 RESID 114 (E): N 126.514 126.514 121.162 5.352 RESID 114 (E): HA 5.014 5.014 5.046 -0.032 RESID 114 (E): CA 54.007 54.007 56.255 -2.248 RESID 114 (E): CB 32.913 32.913 33.850 -0.937 RESID 114 (E): H 7.357 7.357 7.926 -0.569 RESID 115 (L): N 128.058 128.058 121.063 6.995 RESID 115 (L): HA 4.922 4.922 5.457 -0.535 RESID 115 (L): CA 51.324 51.324 52.488 -1.164 RESID 115 (L): CB 44.139 44.139 46.001 -1.862 RESID 115 (L): H 8.930 8.930 8.958 -0.028 RESID 116 (Q): N 126.540 126.540 117.589 8.951 RESID 116 (Q): HA 5.715 5.715 4.991 0.724 RESID 116 (Q): CA 51.700 51.700 55.001 -3.301 RESID 116 (Q): CB 32.292 32.292 33.322 -1.030 RESID 116 (Q): H 9.221 9.221 9.099 0.122 RESID 117 (T): N 125.213 125.213 117.695 7.518 RESID 117 (T): HA 5.353 5.353 5.101 0.252 RESID 117 (T): CA 58.926 58.926 60.887 -1.961 RESID 117 (T): CB 68.948 68.948 72.454 -3.506 RESID 117 (T): H 9.030 9.030 8.932 0.098 RESID 118 (T): N 127.799 127.799 118.470 9.329 RESID 118 (T): HA 5.527 5.527 4.848 0.679 RESID 118 (T): CA 59.201 59.201 61.897 -2.696 RESID 118 (T): CB 67.721 67.721 70.588 -2.867 RESID 118 (T): H 9.459 9.459 8.172 1.287 RESID 119 (T): N 129.258 129.258 122.793 6.465 RESID 119 (T): HA 4.885 4.885 4.384 0.501 RESID 119 (T): CA 58.463 58.463 62.544 -4.081 RESID 119 (T): CB 67.459 67.459 68.888 -1.429 RESID 119 (T): H 9.147 9.147 8.665 0.482 RESID 120 (S): N 123.389 123.389 121.399 1.990 RESID 120 (S): HA 5.328 5.328 4.653 0.675 RESID 120 (S): CA 54.386 54.386 56.692 -2.306 RESID 120 (S): CB 63.031 63.031 64.750 -1.719 RESID 120 (S): H 8.786 8.786 8.153 0.633 RESID 121 (F): N 121.245 121.245 125.782 -4.537 RESID 121 (F): HA 5.112 5.112 5.156 -0.044 RESID 121 (F): CA 53.192 53.192 56.597 -3.405 RESID 121 (F): CB 40.265 40.265 41.476 -1.211 RESID 121 (F): H 8.831 8.831 9.371 -0.540 RESID 122 (D): N 124.765 124.765 126.645 -1.880 RESID 122 (D): HA 4.840 4.840 4.970 -0.130 RESID 122 (D): CA 49.837 49.837 54.255 -4.418 RESID 122 (D): CB 38.485 38.485 40.238 -1.753 RESID 122 (D): H 8.819 8.819 9.070 -0.251 RESID 123 (F): N 124.303 124.303 122.929 1.374 RESID 123 (F): HA 4.674 4.674 4.278 0.396 RESID 123 (F): CA 57.798 57.798 60.406 -2.608 RESID 123 (F): CB 35.540 35.540 38.839 -3.299 RESID 123 (F): H 8.262 8.262 8.380 -0.118 RESID 124 (Q): N 120.792 120.792 116.754 4.038 RESID 124 (Q): HA 4.434 4.434 4.170 0.264 RESID 124 (Q): CA 56.083 56.083 58.230 -2.147 RESID 124 (Q): CB 27.129 27.129 28.982 -1.853 RESID 124 (Q): H 8.954 8.954 8.026 0.928 RESID 125 (V): N 114.091 114.091 110.070 4.021 RESID 125 (V): HA 4.409 4.409 4.321 0.088 RESID 125 (V): CA 59.298 59.298 62.041 -2.743 RESID 125 (V): CB 32.572 32.572 33.832 -1.260 RESID 125 (V): H 7.026 7.026 7.797 -0.771 RESID 126 (L): N 125.158 125.158 123.921 1.237 RESID 126 (L): HA 4.475 4.475 4.276 0.199 RESID 126 (L): CA 53.175 53.175 55.494 -2.319 RESID 126 (L): CB 42.054 42.054 42.975 -0.921 RESID 126 (L): H 8.106 8.106 7.887 0.219 RESID 127 (D): N 130.026 130.026 128.504 1.522 RESID 127 (D): HA 4.841 4.841 4.590 0.251 RESID 127 (D): CA 50.198 50.198 53.957 -3.759 RESID 127 (D): CB 37.689 37.689 39.949 -2.260 RESID 127 (D): H 9.129 9.129 8.641 0.488 RESID 128 (V): N 128.833 128.833 124.506 4.327 RESID 128 (V): HA 3.524 3.524 3.374 0.150 RESID 128 (V): CA 63.668 63.668 66.801 -3.133 RESID 128 (V): CB 29.495 29.495 31.426 -1.931 RESID 128 (V): H 8.288 8.288 7.776 0.512 RESID 129 (K): N 123.914 123.914 117.900 6.014 RESID 129 (K): HA 4.043 4.043 3.916 0.127 RESID 129 (K): CA 56.789 56.789 59.138 -2.349 RESID 129 (K): CB 28.937 28.937 31.803 -2.866 RESID 129 (K): H 8.226 8.226 8.359 -0.133 RESID 130 (K): N 121.888 121.888 116.970 4.918 RESID 130 (K): HA 4.085 4.085 4.221 -0.136 RESID 130 (K): CA 56.146 56.146 57.314 -1.168 RESID 130 (K): CB 30.340 30.340 32.523 -2.183 RESID 130 (K): H 7.590 7.590 7.577 0.013 RESID 131 (A): N 123.088 123.088 122.557 0.531 RESID 131 (A): HA 3.927 3.927 4.153 -0.226 RESID 131 (A): CA 52.402 52.402 54.917 -2.515 RESID 131 (A): CB 16.447 16.447 18.778 -2.331 RESID 131 (A): H 8.506 8.506 8.142 0.364 RESID 132 (S): N 110.456 110.456 112.237 -1.781 RESID 132 (S): HA 4.117 4.117 4.032 0.085 RESID 132 (S): CA 58.289 58.289 60.473 -2.184 RESID 132 (S): CB 61.034 61.034 63.303 -2.269 RESID 132 (S): H 7.986 7.986 8.088 -0.102 RESID 133 (Q): N 119.034 119.034 117.693 1.341 RESID 133 (Q): HA 4.402 4.402 4.374 0.028 RESID 133 (Q): CA 52.525 52.525 54.999 -2.474 RESID 133 (Q): CB 27.234 27.234 28.788 -1.554 RESID 133 (Q): H 7.233 7.233 7.542 -0.309 RESID 134 (L): N 123.291 123.291 122.150 1.141 RESID 134 (L): HA 4.393 4.393 4.401 -0.008 RESID 134 (L): CA 52.316 52.316 53.777 -1.461 RESID 134 (L): CB 38.847 38.847 42.645 -3.798 RESID 134 (L): H 7.411 7.411 7.571 -0.160 RESID 135 (E): N 128.446 128.446 122.158 6.288 RESID 135 (E): HA 3.946 3.946 3.937 0.009 RESID 135 (E): CA 57.384 57.384 59.302 -1.918 RESID 135 (E): CB 27.296 27.296 29.614 -2.318 RESID 135 (E): H 8.986 8.986 8.868 0.118 RESID 136 (H): N 117.593 117.593 118.472 -0.879 RESID 136 (H): HA 4.383 4.383 4.418 -0.035 RESID 136 (H): CA 56.685 56.685 58.557 -1.872 RESID 136 (H): CB 28.413 28.413 29.959 -1.546 RESID 136 (H): H 9.226 9.226 8.335 0.891 RESID 137 (L): N 115.463 115.463 117.828 -2.365 RESID 137 (L): HA 4.507 4.507 4.249 0.258 RESID 137 (L): CA 51.948 51.948 55.467 -3.519 RESID 137 (L): CB 39.807 39.807 41.538 -1.730 RESID 137 (L): H 7.090 7.090 8.214 -1.124 RESID 138 (K): N 124.686 124.686 119.959 4.727 RESID 138 (K): HA 4.169 4.169 4.183 -0.014 RESID 138 (K): CA 57.158 57.158 58.892 -1.734 RESID 138 (K): CB 30.088 30.088 31.789 -1.701 RESID 138 (K): H 7.698 7.698 8.088 -0.390 RESID 139 (N): N 118.077 118.077 116.397 1.680 RESID 139 (N): HA 4.673 4.673 4.548 0.125 RESID 139 (N): CA 51.782 51.782 54.050 -2.268 RESID 139 (N): CB 35.817 35.817 38.588 -2.771 RESID 139 (N): H 8.485 8.485 8.098 0.387 RESID 140 (I): N 120.880 120.880 119.955 0.925 RESID 140 (I): HA 4.030 4.030 4.219 -0.189 RESID 140 (I): CA 59.566 59.566 60.956 -1.390 RESID 140 (I): CB 35.774 35.774 38.447 -2.673 RESID 140 (I): H 7.549 7.549 7.567 -0.018 RESID 141 (G): N 110.676 110.676 115.287 -4.611 RESID 141 (G): CA 44.664 44.664 44.555 0.109 RESID 141 (G): H 7.663 7.663 8.694 -1.031 RESID 142 (L): N 123.857 123.857 123.569 0.288 RESID 142 (L): HA 3.693 3.693 3.754 -0.061 RESID 142 (L): CA 55.193 55.193 58.203 -3.010 RESID 142 (L): CB 40.609 40.609 41.564 -0.955 RESID 142 (L): H 8.496 8.496 7.675 0.821 RESID 143 (E): N 118.407 118.407 115.503 2.904 RESID 143 (E): HA 3.786 3.786 3.986 -0.200 RESID 143 (E): CA 57.222 57.222 58.439 -1.217 RESID 143 (E): CB 26.513 26.513 28.758 -2.244 RESID 143 (E): H 8.672 8.672 8.626 0.046 RESID 144 (N): N 118.477 118.477 116.758 1.719 RESID 144 (N): HA 4.442 4.442 4.590 -0.148 RESID 144 (N): CA 52.712 52.712 54.685 -1.973 RESID 144 (N): CB 35.955 35.955 38.587 -2.632 RESID 144 (N): H 7.656 7.656 7.300 0.356 RESID 145 (L): N 125.354 125.354 121.217 4.137 RESID 145 (L): HA 3.797 3.797 3.803 -0.006 RESID 145 (L): CA 56.323 56.323 57.339 -1.016 RESID 145 (L): CB 39.573 39.573 42.091 -2.518 RESID 145 (L): H 7.758 7.758 7.961 -0.203 RESID 146 (L): N 116.372 116.372 119.452 -3.080 RESID 146 (L): HA 3.876 3.876 4.310 -0.434 RESID 146 (L): CA 53.243 53.243 55.307 -2.064 RESID 146 (L): CB 38.897 38.897 40.662 -1.765 RESID 146 (L): H 7.242 7.242 7.590 -0.348 RESID 147 (K): N 120.054 120.054 119.614 0.440 RESID 147 (K): HA 4.312 4.312 4.472 -0.160 RESID 147 (K): CA 54.623 54.623 55.885 -1.262 RESID 147 (K): CB 30.260 30.260 33.791 -3.531 RESID 147 (K): H 7.185 7.185 8.376 -1.191 RESID 148 (N): N 119.498 119.498 117.549 1.949 RESID 148 (N): HA 4.962 4.962 4.907 0.055 RESID 148 (N): CA 49.774 49.774 52.005 -2.231 RESID 148 (N): CB 39.486 39.486 39.967 -0.481 RESID 148 (N): H 7.698 7.698 7.743 -0.045 RESID 149 (E): N 122.834 122.834 117.768 5.066 RESID 149 (E): HA 4.601 4.601 4.588 0.013 RESID 149 (E): CA 52.219 52.219 55.038 -2.819 RESID 149 (E): CB 26.810 26.810 29.400 -2.590 RESID 149 (E): H 8.767 8.767 8.628 0.139 RESID 150 (P): HA 3.608 3.608 2.495 1.113 RESID 150 (P): CA 63.242 63.242 64.498 -1.256 RESID 150 (P): CB 28.095 28.095 30.581 -2.486 RESID 151 (S): N 112.839 112.839 111.453 1.386 RESID 151 (S): HA 3.835 3.835 4.127 -0.292 RESID 151 (S): CA 59.270 59.270 59.549 -0.279 RESID 151 (S): CB 59.451 59.451 62.406 -2.955 RESID 151 (S): H 8.519 8.519 7.949 0.570 RESID 152 (K): N 126.710 126.710 122.790 3.920 RESID 152 (K): HA 4.248 4.248 3.960 0.288 RESID 152 (K): CA 55.765 55.765 59.646 -3.881 RESID 152 (K): CB 30.257 30.257 32.355 -2.099 RESID 152 (K): H 7.006 7.006 7.609 -0.603 RESID 153 (Y): N 123.239 123.239 114.946 8.293 RESID 153 (Y): HA 4.258 4.258 4.456 -0.198 RESID 153 (Y): CA 59.309 59.309 58.239 1.070 RESID 153 (Y): CB 36.334 36.334 38.059 -1.725 RESID 153 (Y): H 8.058 8.058 7.940 0.118 RESID 154 (I): N 120.253 120.253 121.420 -1.167 RESID 154 (I): HA 3.373 3.373 3.189 0.183 RESID 154 (I): CA 63.114 63.114 65.019 -1.905 RESID 154 (I): CB 35.948 35.948 37.298 -1.350 RESID 154 (I): H 8.193 8.193 7.464 0.729 RESID 155 (S): N 117.178 117.178 112.768 4.410 RESID 155 (S): HA 4.091 4.091 4.191 -0.100 RESID 155 (S): CA 59.961 59.961 60.741 -0.780 RESID 155 (S): CB 60.148 60.148 62.988 -2.840 RESID 155 (S): H 8.020 8.020 8.035 -0.015 RESID 156 (D): N 125.479 125.479 121.216 4.263 RESID 156 (D): HA 4.427 4.427 4.623 -0.196 RESID 156 (D): CA 54.760 54.760 56.239 -1.478 RESID 156 (D): CB 37.873 37.873 41.229 -3.356 RESID 156 (D): H 8.638 8.638 7.717 0.921 RESID 157 (R): N 121.542 121.542 120.314 1.228 RESID 157 (R): HA 4.111 4.111 4.204 -0.093 RESID 157 (R): CA 55.928 55.928 58.594 -2.666 RESID 157 (R): CB 27.816 27.816 29.466 -1.651 RESID 157 (R): H 7.888 7.888 7.216 0.672 RESID 158 (L): N 124.257 124.257 118.804 5.453 RESID 158 (L): HA 4.271 4.271 4.299 -0.028 RESID 158 (L): CA 55.213 55.213 57.752 -2.539 RESID 158 (L): CB 38.945 38.945 40.291 -1.346 RESID 158 (L): H 8.442 8.442 7.588 0.854 RESID 159 (A): N 124.146 124.146 121.603 2.543 RESID 159 (A): HA 4.332 4.332 4.058 0.274 RESID 159 (A): CA 51.432 51.432 54.395 -2.963 RESID 159 (A): CB 15.907 15.907 18.488 -2.581 RESID 159 (A): H 8.086 8.086 8.156 -0.070 RESID 160 (N): N 118.093 118.093 115.935 2.158 RESID 160 (N): HA 4.992 4.992 4.554 0.438 RESID 160 (N): CA 50.577 50.577 53.731 -3.154 RESID 160 (N): CB 37.733 37.733 38.714 -0.981 RESID 160 (N): H 7.445 7.445 8.158 -0.713 RESID 161 (G): N 108.365 108.365 105.718 2.647 RESID 161 (G): CA 43.646 43.646 45.180 -1.534 RESID 161 (G): H 7.743 7.743 7.822 -0.079 RESID 162 (A): N 123.928 123.928 122.094 1.834 RESID 162 (A): HA 4.873 4.873 4.624 0.249 RESID 162 (A): CA 49.526 49.526 52.054 -2.528 RESID 162 (A): CB 18.060 18.060 20.397 -2.337 RESID 162 (A): H 8.035 8.035 7.742 0.293 RESID 163 (T): N 113.286 113.286 112.556 0.730 RESID 163 (T): HA 4.703 4.703 4.622 0.081 RESID 163 (T): CA 57.791 57.791 60.306 -2.515 RESID 163 (T): CB 68.974 68.974 71.523 -2.549 RESID 163 (T): H 8.451 8.451 8.233 0.218 RESID 164 (E): N 125.905 125.905 121.246 4.659 RESID 164 (E): HA 5.060 5.060 4.926 0.134 RESID 164 (E): CA 53.585 53.585 55.938 -2.353 RESID 164 (E): CB 29.211 29.211 31.141 -1.930 RESID 164 (E): H 8.716 8.716 8.639 0.077 N HA C CA CB H RESID 3 (A): 4.615 -0.497 ----- -1.664 -4.394 -0.367 RESID 4 (T): 2.625 -0.541 ----- -2.998 -2.264 -0.466 RESID 5 (K): 6.060 -0.352 ----- -1.660 -4.439 -0.577 RESID 6 (T): 5.712 -0.265 ----- -2.309 -2.740 0.156 RESID 7 (E): 4.803 -0.403 ----- -1.474 -4.174 -0.191 RESID 8 (K): 2.407 ----- ----- -1.762 -3.544 -0.372 RESID 9 (D): 5.030 -0.754 ----- -1.051 -3.725 -0.394 RESID 10 (T): 4.429 -0.194 ----- -2.163 -2.052 -0.332 RESID 11 (L): 1.911 -0.034 ----- -2.404 -3.010 -0.588 RESID 12 (Q): 2.190 -0.471 ----- -1.419 -5.031 -0.449 RESID 13 (S): 4.680 -0.721 ----- -1.969 -3.181 -0.569 RESID 14 (A): 4.575 -0.670 ----- -1.712 -2.883 -0.470 RESID 15 (L): 4.360 -0.142 ----- -2.425 -4.546 -0.770 RESID 16 (P): ----- -0.142 ----- -2.182 -2.911 ----- RESID 17 (V): 5.613 -0.488 ----- -1.216 -3.007 -0.202 RESID 18 (I): 7.012 -0.489 ----- -2.810 -4.274 -0.760 RESID 19 (E): 6.202 -0.583 ----- -1.216 -4.333 -0.234 RESID 20 (N): 4.830 -0.197 ----- -2.467 -3.008 -0.016 RESID 21 (A): 3.330 -0.074 ----- -1.386 -3.493 0.198 RESID 22 (E): 1.381 -0.040 ----- -2.067 -1.494 -0.069 RESID 23 (K): 0.543 -0.263 ----- -0.702 -3.670 0.089 RESID 24 (N): 1.790 0.038 ----- -2.524 -2.060 -0.035 RESID 25 (T): 3.577 -0.102 ----- -1.669 -2.266 -0.407 RESID 26 (V): 2.917 -0.267 ----- -1.007 -4.954 -0.160 RESID 27 (V): 8.136 -0.315 ----- -1.082 -1.365 -0.114 RESID 28 (T): 8.664 0.666 ----- -1.972 -2.718 0.282 RESID 29 (K): 4.324 0.255 ----- -3.516 -1.245 0.633 RESID 30 (T): 0.822 0.249 ----- -1.795 -2.701 0.422 RESID 31 (L): -1.013 0.207 ----- -3.242 0.972 0.381 RESID 32 (V): 0.047 0.344 ----- -1.558 -0.682 0.521 RESID 33 (L): 3.828 0.054 ----- -0.406 -4.176 0.662 RESID 34 (P): ----- 0.049 ----- -1.848 -2.865 ----- RESID 35 (K): 7.648 -0.047 ----- -1.664 -2.457 0.254 RESID 36 (S): -0.708 0.349 ----- -4.093 -0.254 -0.110 RESID 37 (D): 2.493 0.131 ----- -3.046 -2.360 0.302 RESID 38 (D): -0.113 -0.062 ----- -3.515 -4.056 -0.069 RESID 39 (G): -3.262 ----- ----- -2.503 ----- -0.126 RESID 40 (S): -1.861 0.160 ----- -2.075 -1.268 0.057 RESID 41 (Q): -3.172 0.164 ----- -1.152 -3.139 -0.330 RESID 42 (Q): 12.649 0.919 ----- -2.728 -2.139 0.599 RESID 43 (T): 8.471 0.244 ----- -2.099 -3.485 1.186 RESID 44 (Q): 5.976 0.544 ----- -3.154 -4.175 1.214 RESID 45 (T): 2.962 0.234 ----- -1.568 -2.247 0.365 RESID 46 (I): 6.752 0.253 ----- -2.220 0.547 0.680 RESID 47 (T): 0.416 1.269 ----- -4.447 -1.528 0.287 RESID 48 (Y): 4.818 0.364 ----- -2.503 -1.393 1.181 RESID 49 (K): 5.199 0.170 ----- -3.636 -0.647 -0.299 RESID 50 (D): 8.516 -0.453 ----- -0.106 -5.387 0.992 RESID 51 (K): 5.432 0.151 ----- -2.490 -4.300 0.223 RESID 52 (T): 6.298 0.199 ----- -0.779 -1.309 1.008 RESID 53 (F): 7.027 -0.143 ----- -0.615 0.489 0.411 RESID 54 (L): 1.207 0.431 ----- -1.700 -1.931 1.224 RESID 55 (S): 5.588 -0.228 ----- -1.836 -3.635 1.143 RESID 56 (L): 0.545 0.194 ----- -1.926 -0.758 -0.949 RESID 57 (A): 2.571 0.107 ----- -3.000 -2.598 0.120 RESID 58 (I): -0.314 0.396 ----- -3.524 -0.132 1.141 RESID 59 (Q): 4.714 0.632 ----- -4.280 -1.056 0.767 RESID 60 (Q): 11.889 0.145 ----- -2.590 -4.716 0.742 RESID 61 (K): 9.571 0.301 ----- -3.127 -3.296 0.221 RESID 62 (R): 3.269 -0.326 ----- -2.595 -1.930 0.721 RESID 63 (P): ----- 0.010 ----- -2.871 -2.544 ----- RESID 64 (V): 1.925 -0.533 ----- -1.397 -2.609 -0.527 RESID 65 (S): 9.956 -0.227 ----- -2.173 -2.093 0.080 RESID 66 (D): 2.021 -0.185 ----- -0.972 -2.988 0.248 RESID 67 (E): 1.613 0.149 ----- -1.862 -2.689 0.244 RESID 68 (L): 5.418 0.212 ----- -2.693 -2.607 -0.111 RESID 69 (K): 4.668 -0.022 ----- -2.188 -1.868 1.004 RESID 70 (T): 0.943 0.079 ----- -3.196 -2.299 0.110 RESID 71 (Y): 3.966 -0.085 ----- -1.762 -1.552 0.068 RESID 72 (I): 4.360 -0.021 ----- -2.253 -1.678 1.198 RESID 73 (D): 6.452 0.040 ----- -2.025 -2.804 0.444 RESID 74 (Q): -0.571 0.165 ----- -3.503 -1.468 -0.279 RESID 75 (H): 0.876 0.265 ----- -3.127 -3.403 0.225 RESID 76 (G): 8.861 ----- ----- -3.036 ----- 1.539 RESID 77 (V): 4.360 -0.589 ----- 0.252 -2.404 0.482 RESID 78 (E): 4.311 0.084 ----- -0.932 -2.398 0.256 RESID 79 (E): 2.269 0.078 ----- -3.088 -1.948 0.622 RESID 80 (T): 6.035 -0.076 ----- -0.667 -3.966 0.118 RESID 81 (Q): 4.073 0.015 ----- -1.982 -2.141 1.033 RESID 82 (K): 0.761 0.126 ----- -1.903 -1.706 -0.047 RESID 83 (A): 4.827 0.275 ----- -2.091 -2.567 -0.299 RESID 84 (L): 4.743 0.153 ----- -1.967 -1.967 1.216 RESID 85 (L): 3.659 0.199 ----- -1.251 -1.173 0.281 RESID 86 (E): 3.861 0.004 ----- -2.525 -2.625 0.213 RESID 87 (A): 1.704 0.063 ----- -2.546 -2.622 0.487 RESID 88 (E): 4.587 0.003 ----- -1.395 -1.417 -0.086 RESID 89 (E): -0.790 -0.010 ----- -3.257 -1.553 -0.620 RESID 90 (K): -0.125 0.226 ----- -4.128 -1.695 -0.231 RESID 91 (D): 3.977 0.098 ----- -2.676 -2.426 -0.341 RESID 92 (K): 1.719 0.125 ----- -2.571 -2.498 -0.028 RESID 93 (S): 3.507 0.251 ----- -2.858 -2.788 0.063 RESID 94 (I): 7.280 -0.219 ----- -1.728 -3.414 0.337 RESID 95 (I): 2.831 0.069 ----- -2.829 -1.547 0.016 RESID 96 (E): 0.461 0.006 ----- -2.711 -1.819 -0.003 RESID 97 (A): 2.590 0.025 ----- -2.107 -2.258 -0.149 RESID 98 (R): -1.091 0.030 ----- -2.072 -1.701 0.637 RESID 99 (K): 2.066 0.168 ----- -2.606 -2.224 -0.190 RESID 100 (L): 3.976 0.070 ----- -2.882 -3.212 0.124 RESID 101 (A): 3.748 -0.057 ----- -2.728 -2.863 -0.792 RESID 102 (G): 5.140 ----- ----- -0.873 ----- 0.618 RESID 103 (F): -0.177 0.090 ----- -4.418 -0.074 -0.071 RESID 104 (K): 5.053 -0.207 ----- -1.540 -2.717 -0.422 RESID 105 (L): 6.374 0.535 ----- -2.531 -0.882 0.215 RESID 106 (E): 3.997 0.240 ----- -2.351 -0.796 0.214 RESID 107 (T): 10.528 0.384 ----- -2.251 -2.822 1.068 RESID 108 (K): 4.346 0.043 ----- -2.479 -2.388 0.437 RESID 109 (L): 2.484 0.228 ----- -2.577 -2.770 -0.281 RESID 110 (L): 1.171 0.082 ----- -3.130 -1.826 -0.107 RESID 111 (S): 3.751 -0.123 ----- -3.474 -3.494 0.487 RESID 112 (A): -5.482 0.108 ----- -3.370 -1.929 -0.019 RESID 113 (T): 0.676 0.273 ----- -2.920 -1.836 0.316 RESID 114 (E): 5.352 -0.032 ----- -2.248 -0.937 -0.569 RESID 115 (L): 6.995 -0.535 ----- -1.164 -1.862 -0.028 RESID 116 (Q): 8.951 0.724 ----- -3.301 -1.030 0.122 RESID 117 (T): 7.518 0.252 ----- -1.961 -3.506 0.098 RESID 118 (T): 9.329 0.679 ----- -2.696 -2.867 1.287 RESID 119 (T): 6.465 0.501 ----- -4.081 -1.429 0.482 RESID 120 (S): 1.990 0.675 ----- -2.306 -1.719 0.633 RESID 121 (F): -4.537 -0.044 ----- -3.405 -1.211 -0.540 RESID 122 (D): -1.880 -0.130 ----- -4.418 -1.753 -0.251 RESID 123 (F): 1.374 0.396 ----- -2.608 -3.299 -0.118 RESID 124 (Q): 4.038 0.264 ----- -2.147 -1.853 0.928 RESID 125 (V): 4.021 0.088 ----- -2.743 -1.260 -0.771 RESID 126 (L): 1.237 0.199 ----- -2.319 -0.921 0.219 RESID 127 (D): 1.522 0.251 ----- -3.759 -2.260 0.488 RESID 128 (V): 4.327 0.150 ----- -3.133 -1.931 0.512 RESID 129 (K): 6.014 0.127 ----- -2.349 -2.866 -0.133 RESID 130 (K): 4.918 -0.136 ----- -1.168 -2.183 0.013 RESID 131 (A): 0.531 -0.226 ----- -2.515 -2.331 0.364 RESID 132 (S): -1.781 0.085 ----- -2.184 -2.269 -0.102 RESID 133 (Q): 1.341 0.028 ----- -2.474 -1.554 -0.309 RESID 134 (L): 1.141 -0.008 ----- -1.461 -3.798 -0.160 RESID 135 (E): 6.288 0.009 ----- -1.918 -2.318 0.118 RESID 136 (H): -0.879 -0.035 ----- -1.872 -1.546 0.891 RESID 137 (L): -2.365 0.258 ----- -3.519 -1.730 -1.124 RESID 138 (K): 4.727 -0.014 ----- -1.734 -1.701 -0.390 RESID 139 (N): 1.680 0.125 ----- -2.268 -2.771 0.387 RESID 140 (I): 0.925 -0.189 ----- -1.390 -2.673 -0.018 RESID 141 (G): -4.611 ----- ----- 0.109 ----- -1.031 RESID 142 (L): 0.288 -0.061 ----- -3.010 -0.955 0.821 RESID 143 (E): 2.904 -0.200 ----- -1.217 -2.244 0.046 RESID 144 (N): 1.719 -0.148 ----- -1.973 -2.632 0.356 RESID 145 (L): 4.137 -0.006 ----- -1.016 -2.518 -0.203 RESID 146 (L): -3.080 -0.434 ----- -2.064 -1.765 -0.348 RESID 147 (K): 0.440 -0.160 ----- -1.262 -3.531 -1.191 RESID 148 (N): 1.949 0.055 ----- -2.231 -0.481 -0.045 RESID 149 (E): 5.066 0.013 ----- -2.819 -2.590 0.139 RESID 150 (P): ----- 1.113 ----- -1.256 -2.486 ----- RESID 151 (S): 1.386 -0.292 ----- -0.279 -2.955 0.570 RESID 152 (K): 3.920 0.288 ----- -3.881 -2.099 -0.603 RESID 153 (Y): 8.293 -0.198 ----- 1.070 -1.725 0.118 RESID 154 (I): -1.167 0.183 ----- -1.905 -1.350 0.729 RESID 155 (S): 4.410 -0.100 ----- -0.780 -2.840 -0.015 RESID 156 (D): 4.263 -0.196 ----- -1.478 -3.356 0.921 RESID 157 (R): 1.228 -0.093 ----- -2.666 -1.651 0.672 RESID 158 (L): 5.453 -0.028 ----- -2.539 -1.346 0.854 RESID 159 (A): 2.543 0.274 ----- -2.963 -2.581 -0.070 RESID 160 (N): 2.158 0.438 ----- -3.154 -0.981 -0.713 RESID 161 (G): 2.647 ----- ----- -1.534 ----- -0.079 RESID 162 (A): 1.834 0.249 ----- -2.528 -2.337 0.293 RESID 163 (T): 0.730 0.081 ----- -2.515 -2.549 0.218 RESID 164 (E): 4.659 0.134 ----- -2.353 -1.930 0.077 DATA CS_STAT_INFO N RMS: 4.604 ppm Count: 158 Average Difference: -3.317 +/- 3.204 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 157 Average Difference: -0.041 +/- 0.320 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: 2.422 ppm Count: 163 Average Difference: 2.228 +/- 0.952 ppm DATA CS_STAT_INFO CB RMS: 2.592 ppm Count: 158 Average Difference: 2.343 +/- 1.113 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 158 Average Difference: -0.140 +/- 0.538 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.675 4.675 5.207 -0.532 RESID 2 (P): CA 60.808 60.808 62.612 -1.804 RESID 2 (P): CB 30.070 30.070 33.813 -3.743 RESID 3 (A): N 126.741 126.741 124.331 2.410 RESID 3 (A): HA 4.494 4.494 4.964 -0.470 RESID 3 (A): CA 50.202 50.202 51.569 -1.367 RESID 3 (A): CB 16.818 16.818 21.118 -4.300 RESID 3 (A): H 8.440 8.440 8.826 -0.386 RESID 4 (T): N 116.015 116.015 114.138 1.877 RESID 4 (T): HA 4.393 4.393 4.863 -0.470 RESID 4 (T): CA 59.148 59.148 61.468 -2.320 RESID 4 (T): CB 67.580 67.580 70.857 -3.277 RESID 4 (T): H 8.050 8.050 8.207 -0.157 RESID 5 (K): N 126.350 126.350 123.337 3.013 RESID 5 (K): HA 4.505 4.505 4.653 -0.148 RESID 5 (K): CA 53.917 53.917 55.809 -1.892 RESID 5 (K): CB 30.684 30.684 33.476 -2.792 RESID 5 (K): H 8.332 8.332 8.528 -0.196 RESID 6 (T): N 118.124 118.124 113.145 4.979 RESID 6 (T): HA 4.440 4.440 4.611 -0.171 RESID 6 (T): CA 59.282 59.282 61.348 -2.066 RESID 6 (T): CB 67.685 67.685 70.402 -2.717 RESID 6 (T): H 8.283 8.283 8.195 0.088 RESID 7 (E): N 125.934 125.934 123.500 2.434 RESID 7 (E): HA 4.344 4.344 4.685 -0.341 RESID 7 (E): CA 54.181 54.181 55.950 -1.769 RESID 7 (E): CB 27.816 27.816 31.938 -4.122 RESID 7 (E): H 8.487 8.487 8.665 -0.178 RESID 8 (K): N 123.945 123.945 120.214 3.731 RESID 8 (K): CA 53.935 53.935 55.863 -1.928 RESID 8 (K): CB 30.565 30.565 33.743 -3.178 RESID 8 (K): H 8.278 8.278 8.514 -0.236 RESID 9 (D): N 123.624 123.624 118.789 4.835 RESID 9 (D): HA 4.339 4.339 4.758 -0.419 RESID 9 (D): CA 52.123 52.123 53.659 -1.536 RESID 9 (D): CB 38.933 38.933 42.009 -3.076 RESID 9 (D): H 8.277 8.277 8.478 -0.201 RESID 10 (T): N 116.812 116.812 114.145 2.667 RESID 10 (T): HA 4.349 4.349 4.559 -0.210 RESID 10 (T): CA 59.634 59.634 61.612 -1.978 RESID 10 (T): CB 67.254 67.254 69.072 -1.818 RESID 10 (T): H 8.049 8.049 8.394 -0.345 RESID 11 (L): N 126.610 126.610 123.207 3.403 RESID 11 (L): HA 4.392 4.392 4.482 -0.090 RESID 11 (L): CA 53.078 53.078 54.913 -1.835 RESID 11 (L): CB 39.633 39.633 43.058 -3.425 RESID 11 (L): H 8.191 8.191 8.638 -0.447 RESID 12 (Q): N 123.274 123.274 118.668 4.606 RESID 12 (Q): HA 4.382 4.382 4.626 -0.244 RESID 12 (Q): CA 53.574 53.574 55.310 -1.736 RESID 12 (Q): CB 26.803 26.803 31.675 -4.872 RESID 12 (Q): H 8.280 8.280 8.148 0.132 RESID 13 (S): N 119.027 119.027 114.992 4.035 RESID 13 (S): HA 4.471 4.471 4.782 -0.311 RESID 13 (S): CA 55.869 55.869 57.479 -1.610 RESID 13 (S): CB 61.424 61.424 64.518 -3.094 RESID 13 (S): H 8.178 8.178 8.591 -0.413 RESID 14 (A): N 128.314 128.314 123.197 5.117 RESID 14 (A): HA 4.434 4.434 4.635 -0.201 RESID 14 (A): CA 49.696 49.696 51.720 -2.024 RESID 14 (A): CB 17.081 17.081 20.001 -2.920 RESID 14 (A): H 8.195 8.195 8.250 -0.055 RESID 15 (L): N 125.175 125.175 120.964 4.211 RESID 15 (L): HA 4.640 4.640 4.784 -0.144 RESID 15 (L): CA 50.604 50.604 52.893 -2.289 RESID 15 (L): CB 39.467 39.467 41.666 -2.199 RESID 15 (L): H 8.050 8.050 8.302 -0.252 RESID 16 (P): HA 4.504 4.504 4.541 -0.037 RESID 16 (P): CA 60.631 60.631 62.533 -1.902 RESID 16 (P): CB 29.658 29.658 32.842 -3.184 RESID 17 (V): N 123.223 123.223 119.466 3.757 RESID 17 (V): HA 4.134 4.134 4.246 -0.112 RESID 17 (V): CA 59.827 59.827 61.426 -1.599 RESID 17 (V): CB 30.377 30.377 33.732 -3.355 RESID 17 (V): H 8.134 8.134 8.139 -0.005 RESID 18 (I): N 127.777 127.777 123.575 4.202 RESID 18 (I): HA 4.243 4.243 4.105 0.138 RESID 18 (I): CA 58.322 58.322 61.860 -3.538 RESID 18 (I): CB 36.254 36.254 38.202 -1.948 RESID 18 (I): H 8.187 8.187 8.295 -0.108 RESID 19 (E): N 128.148 128.148 127.516 0.632 RESID 19 (E): HA 4.337 4.337 4.488 -0.151 RESID 19 (E): CA 54.091 54.091 55.661 -1.570 RESID 19 (E): CB 28.176 28.176 33.348 -5.172 RESID 19 (E): H 8.475 8.475 8.649 -0.174 RESID 20 (N): N 122.788 122.788 117.194 5.594 RESID 20 (N): HA 4.695 4.695 4.732 -0.037 RESID 20 (N): CA 50.822 50.822 53.958 -3.136 RESID 20 (N): CB 36.366 36.366 40.251 -3.885 RESID 20 (N): H 8.477 8.477 8.655 -0.178 RESID 21 (A): N 127.253 127.253 125.591 1.662 RESID 21 (A): HA 4.321 4.321 4.386 -0.065 RESID 21 (A): CA 50.688 50.688 52.261 -1.573 RESID 21 (A): CB 16.913 16.913 20.258 -3.345 RESID 21 (A): H 8.325 8.325 8.546 -0.221 RESID 22 (E): N 122.044 122.044 120.033 2.011 RESID 22 (E): HA 4.293 4.293 4.214 0.079 RESID 22 (E): CA 54.583 54.583 57.367 -2.784 RESID 22 (E): CB 27.285 27.285 28.320 -1.036 RESID 22 (E): H 8.415 8.415 8.552 -0.137 RESID 23 (K): N 123.622 123.622 117.842 5.780 RESID 23 (K): HA 4.325 4.325 4.486 -0.161 RESID 23 (K): CA 54.496 54.496 54.664 -0.168 RESID 23 (K): CB 30.653 30.653 33.723 -3.070 RESID 23 (K): H 8.127 8.127 7.726 0.401 RESID 24 (N): N 120.652 120.652 121.536 -0.884 RESID 24 (N): HA 4.841 4.841 4.597 0.244 RESID 24 (N): CA 50.663 50.663 53.378 -2.715 RESID 24 (N): CB 36.775 36.775 36.551 0.224 RESID 24 (N): H 8.424 8.424 8.733 -0.309 RESID 25 (T): N 117.102 117.102 113.137 3.965 RESID 25 (T): HA 4.367 4.367 4.626 -0.259 RESID 25 (T): CA 59.500 59.500 60.466 -0.966 RESID 25 (T): CB 67.610 67.610 71.278 -3.667 RESID 25 (T): H 7.852 7.852 7.714 0.138 RESID 26 (V): N 126.491 126.491 126.607 -0.116 RESID 26 (V): HA 4.167 4.167 4.137 0.030 RESID 26 (V): CA 60.193 60.193 63.737 -3.544 RESID 26 (V): CB 29.605 29.605 30.973 -1.368 RESID 26 (V): H 8.080 8.080 8.583 -0.503 RESID 27 (V): N 132.992 132.992 120.344 12.648 RESID 27 (V): HA 4.081 4.081 4.566 -0.485 RESID 27 (V): CA 58.984 58.984 58.453 0.531 RESID 27 (V): CB 31.540 31.540 34.050 -2.510 RESID 27 (V): H 8.830 8.830 8.335 0.495 RESID 28 (T): N 123.576 123.576 115.860 7.716 RESID 28 (T): HA 5.553 5.553 4.729 0.824 RESID 28 (T): CA 58.738 58.738 62.245 -3.507 RESID 28 (T): CB 68.443 68.443 69.747 -1.304 RESID 28 (T): H 8.165 8.165 8.476 -0.311 RESID 29 (K): N 129.099 129.099 127.789 1.310 RESID 29 (K): HA 4.942 4.942 4.490 0.452 RESID 29 (K): CA 51.779 51.779 55.822 -4.043 RESID 29 (K): CB 35.096 35.096 33.598 1.498 RESID 29 (K): H 9.273 9.273 8.949 0.324 RESID 30 (T): N 123.510 123.510 120.570 2.940 RESID 30 (T): HA 5.428 5.428 4.856 0.572 RESID 30 (T): CA 59.784 59.784 62.196 -2.412 RESID 30 (T): CB 67.818 67.818 69.459 -1.641 RESID 30 (T): H 8.993 8.993 8.717 0.276 RESID 31 (L): N 128.293 128.293 129.590 -1.297 RESID 31 (L): HA 5.220 5.220 4.927 0.293 RESID 31 (L): CA 50.055 50.055 53.642 -3.587 RESID 31 (L): CB 43.399 43.399 44.028 -0.629 RESID 31 (L): H 9.557 9.557 9.187 0.370 RESID 32 (V): N 126.919 126.919 126.230 0.689 RESID 32 (V): HA 4.451 4.451 4.044 0.407 RESID 32 (V): CA 59.664 59.664 62.371 -2.707 RESID 32 (V): CB 29.449 29.449 30.684 -1.235 RESID 32 (V): H 9.364 9.364 8.744 0.620 RESID 33 (L): N 133.503 133.503 128.853 4.650 RESID 33 (L): HA 4.556 4.556 4.395 0.161 RESID 33 (L): CA 52.004 52.004 53.843 -1.839 RESID 33 (L): CB 36.847 36.847 41.340 -4.493 RESID 33 (L): H 8.587 8.587 7.844 0.743 RESID 34 (P): HA 4.481 4.481 4.454 0.027 RESID 34 (P): CA 60.445 60.445 62.227 -1.782 RESID 34 (P): CB 29.565 29.565 32.218 -2.653 RESID 35 (K): N 127.420 127.420 120.296 7.124 RESID 35 (K): HA 4.366 4.366 4.235 0.131 RESID 35 (K): CA 55.119 55.119 57.430 -2.311 RESID 35 (K): CB 30.594 30.594 32.512 -1.918 RESID 35 (K): H 8.666 8.666 8.406 0.260 RESID 36 (S): N 122.222 122.222 118.473 3.749 RESID 36 (S): HA 4.753 4.753 4.463 0.290 RESID 36 (S): CA 55.328 55.328 58.358 -3.030 RESID 36 (S): CB 61.728 61.728 63.882 -2.154 RESID 36 (S): H 8.771 8.771 8.548 0.223 RESID 37 (D): N 126.346 126.346 119.355 6.991 RESID 37 (D): HA 4.454 4.454 4.860 -0.406 RESID 37 (D): CA 54.616 54.616 55.065 -0.449 RESID 37 (D): CB 37.985 37.985 40.674 -2.689 RESID 37 (D): H 8.859 8.859 8.615 0.244 RESID 38 (D): N 119.171 119.171 118.393 0.778 RESID 38 (D): HA 4.615 4.615 4.749 -0.134 RESID 38 (D): CA 50.788 50.788 54.900 -4.112 RESID 38 (D): CB 37.635 37.635 41.784 -4.149 RESID 38 (D): H 7.944 7.944 7.935 0.009 RESID 39 (G): N 110.352 110.352 108.678 1.674 RESID 39 (G): CA 42.761 42.761 44.735 -1.974 RESID 39 (G): H 8.145 8.145 8.178 -0.033 RESID 40 (S): N 120.090 120.090 115.809 4.281 RESID 40 (S): HA 4.877 4.877 4.624 0.253 RESID 40 (S): CA 56.525 56.525 58.974 -2.449 RESID 40 (S): CB 62.245 62.245 64.797 -2.552 RESID 40 (S): H 8.344 8.344 7.832 0.512 RESID 41 (Q): N 122.551 122.551 122.155 0.396 RESID 41 (Q): HA 4.927 4.927 4.559 0.368 RESID 41 (Q): CA 53.414 53.414 55.362 -1.948 RESID 41 (Q): CB 30.314 30.314 32.577 -2.263 RESID 41 (Q): H 8.627 8.627 8.660 -0.033 RESID 42 (Q): N 131.724 131.724 123.274 8.450 RESID 42 (Q): HA 5.611 5.611 4.703 0.908 RESID 42 (Q): CA 52.072 52.072 54.449 -2.377 RESID 42 (Q): CB 30.319 30.319 32.551 -2.232 RESID 42 (Q): H 9.189 9.189 8.629 0.560 RESID 43 (T): N 122.202 122.202 116.409 5.793 RESID 43 (T): HA 5.380 5.380 5.016 0.364 RESID 43 (T): CA 58.863 58.863 61.367 -2.503 RESID 43 (T): CB 68.893 68.893 72.371 -3.478 RESID 43 (T): H 9.139 9.139 8.375 0.764 RESID 44 (Q): N 127.190 127.190 120.642 6.548 RESID 44 (Q): HA 5.634 5.634 5.358 0.276 RESID 44 (Q): CA 51.668 51.668 54.148 -2.480 RESID 44 (Q): CB 28.910 28.910 33.623 -4.713 RESID 44 (Q): H 9.760 9.760 9.155 0.605 RESID 45 (T): N 123.479 123.479 117.018 6.461 RESID 45 (T): HA 5.421 5.421 5.453 -0.032 RESID 45 (T): CA 60.071 60.071 61.197 -1.126 RESID 45 (T): CB 67.541 67.541 71.149 -3.608 RESID 45 (T): H 9.518 9.518 9.156 0.362 RESID 46 (I): N 133.908 133.908 127.934 5.974 RESID 46 (I): HA 5.003 5.003 4.741 0.262 RESID 46 (I): CA 58.471 58.471 60.697 -2.226 RESID 46 (I): CB 39.945 39.945 40.433 -0.488 RESID 46 (I): H 9.830 9.830 9.408 0.422 RESID 47 (T): N 124.701 124.701 124.974 -0.273 RESID 47 (T): HA 6.048 6.048 5.424 0.624 RESID 47 (T): CA 58.551 58.551 61.025 -2.474 RESID 47 (T): CB 67.819 67.819 69.796 -1.977 RESID 47 (T): H 8.843 8.843 8.772 0.071 RESID 48 (Y): N 127.369 127.369 121.961 5.408 RESID 48 (Y): HA 5.278 5.278 5.093 0.185 RESID 48 (Y): CA 53.729 53.729 56.413 -2.684 RESID 48 (Y): CB 39.432 39.432 41.033 -1.601 RESID 48 (Y): H 9.638 9.638 7.786 1.852 RESID 49 (K): N 122.138 122.138 116.550 5.588 RESID 49 (K): HA 4.656 4.656 4.752 -0.096 RESID 49 (K): CA 52.972 52.972 56.059 -3.087 RESID 49 (K): CB 33.603 33.603 35.031 -1.428 RESID 49 (K): H 8.560 8.560 8.688 -0.128 RESID 50 (D): N 130.208 130.208 121.464 8.744 RESID 50 (D): HA 4.304 4.304 4.824 -0.520 RESID 50 (D): CA 54.760 54.760 54.997 -0.237 RESID 50 (D): CB 37.339 37.339 43.727 -6.388 RESID 50 (D): H 9.597 9.597 8.541 1.056 RESID 51 (K): N 124.586 124.586 119.827 4.759 RESID 51 (K): HA 4.531 4.531 4.504 0.027 RESID 51 (K): CA 53.734 53.734 56.164 -2.430 RESID 51 (K): CB 30.395 30.395 34.374 -3.979 RESID 51 (K): H 8.450 8.450 8.167 0.283 RESID 52 (T): N 120.044 120.044 114.336 5.708 RESID 52 (T): HA 4.717 4.717 4.512 0.205 RESID 52 (T): CA 59.313 59.313 61.447 -2.134 RESID 52 (T): CB 68.815 68.815 70.969 -2.154 RESID 52 (T): H 8.658 8.658 7.695 0.963 RESID 53 (F): N 128.987 128.987 124.759 4.228 RESID 53 (F): HA 4.283 4.283 4.507 -0.224 RESID 53 (F): CA 57.989 57.989 58.964 -0.975 RESID 53 (F): CB 38.311 38.311 37.699 0.612 RESID 53 (F): H 9.218 9.218 8.675 0.543 RESID 54 (L): N 124.874 124.874 124.755 0.119 RESID 54 (L): HA 4.929 4.929 4.365 0.564 RESID 54 (L): CA 54.241 54.241 56.985 -2.744 RESID 54 (L): CB 40.517 40.517 42.782 -2.265 RESID 54 (L): H 9.391 9.391 8.849 0.542 RESID 55 (S): N 115.516 115.516 109.352 6.164 RESID 55 (S): HA 5.194 5.194 5.520 -0.326 RESID 55 (S): CA 55.818 55.818 57.474 -1.656 RESID 55 (S): CB 63.474 63.474 66.728 -3.254 RESID 55 (S): H 8.736 8.736 7.975 0.761 RESID 56 (L): N 124.352 124.352 122.563 1.789 RESID 56 (L): HA 5.543 5.543 5.434 0.109 RESID 56 (L): CA 51.637 51.637 54.516 -2.879 RESID 56 (L): CB 45.513 45.513 46.114 -0.601 RESID 56 (L): H 8.328 8.328 8.733 -0.405 RESID 57 (A): N 131.450 131.450 130.418 1.032 RESID 57 (A): HA 5.505 5.505 5.026 0.479 RESID 57 (A): CA 48.202 48.202 50.095 -1.893 RESID 57 (A): CB 18.964 18.964 21.173 -2.209 RESID 57 (A): H 9.208 9.208 9.096 0.112 RESID 58 (I): N 126.248 126.248 125.318 0.930 RESID 58 (I): HA 4.784 4.784 4.622 0.162 RESID 58 (I): CA 58.247 58.247 60.231 -1.984 RESID 58 (I): CB 38.045 38.045 39.150 -1.105 RESID 58 (I): H 9.597 9.597 9.143 0.454 RESID 59 (Q): N 132.065 132.065 127.466 4.599 RESID 59 (Q): HA 5.247 5.247 4.361 0.886 RESID 59 (Q): CA 52.164 52.164 57.010 -4.846 RESID 59 (Q): CB 29.661 29.661 30.013 -0.352 RESID 59 (Q): H 9.389 9.389 8.483 0.906 RESID 60 (Q): N 130.314 130.314 118.047 12.267 RESID 60 (Q): HA 5.209 5.209 4.655 0.554 RESID 60 (Q): CA 52.021 52.021 55.053 -3.032 RESID 60 (Q): CB 29.476 29.476 33.722 -4.246 RESID 60 (Q): H 9.471 9.471 8.727 0.744 RESID 61 (K): N 131.044 131.044 123.379 7.665 RESID 61 (K): HA 5.415 5.415 4.862 0.553 RESID 61 (K): CA 53.120 53.120 55.845 -2.725 RESID 61 (K): CB 32.417 32.417 36.277 -3.860 RESID 61 (K): H 8.893 8.893 8.579 0.314 RESID 62 (R): N 125.397 125.397 123.373 2.024 RESID 62 (R): HA 5.003 5.003 5.017 -0.014 RESID 62 (R): CA 51.091 51.091 53.215 -2.124 RESID 62 (R): CB 29.878 29.878 33.894 -4.016 RESID 62 (R): H 9.120 9.120 8.269 0.851 RESID 63 (P): HA 4.975 4.975 4.634 0.341 RESID 63 (P): CA 59.497 59.497 62.452 -2.955 RESID 63 (P): CB 29.884 29.884 32.411 -2.527 RESID 64 (V): N 121.305 121.305 115.021 6.284 RESID 64 (V): HA 4.024 4.024 4.580 -0.556 RESID 64 (V): CA 59.677 59.677 60.647 -0.970 RESID 64 (V): CB 30.365 30.365 34.516 -4.151 RESID 64 (V): H 7.520 7.520 7.615 -0.095 RESID 65 (S): N 123.215 123.215 115.722 7.493 RESID 65 (S): HA 4.521 4.521 4.701 -0.180 RESID 65 (S): CA 54.897 54.897 58.869 -3.972 RESID 65 (S): CB 62.564 62.564 63.826 -1.262 RESID 65 (S): H 8.080 8.080 8.754 -0.674 RESID 66 (D): N 123.802 123.802 121.096 2.706 RESID 66 (D): HA 4.429 4.429 4.715 -0.286 RESID 66 (D): CA 55.378 55.378 55.003 0.375 RESID 66 (D): CB 38.038 38.038 41.190 -3.152 RESID 66 (D): H 8.900 8.900 8.110 0.790 RESID 67 (E): N 121.943 121.943 120.893 1.050 RESID 67 (E): HA 4.189 4.189 4.094 0.095 RESID 67 (E): CA 57.440 57.440 59.089 -1.649 RESID 67 (E): CB 26.785 26.785 29.533 -2.748 RESID 67 (E): H 8.717 8.717 8.418 0.299 RESID 68 (L): N 125.458 125.458 121.197 4.261 RESID 68 (L): HA 4.343 4.343 4.297 0.046 RESID 68 (L): CA 54.472 54.472 57.336 -2.864 RESID 68 (L): CB 39.404 39.404 41.643 -2.239 RESID 68 (L): H 7.820 7.820 7.926 -0.106 RESID 69 (K): N 123.868 123.868 117.629 6.239 RESID 69 (K): HA 4.006 4.006 4.097 -0.091 RESID 69 (K): CA 57.617 57.617 58.731 -1.114 RESID 69 (K): CB 30.037 30.037 31.621 -1.584 RESID 69 (K): H 8.690 8.690 8.585 0.105 RESID 70 (T): N 117.109 117.109 115.270 1.839 RESID 70 (T): HA 4.088 4.088 4.237 -0.149 RESID 70 (T): CA 63.879 63.879 66.073 -2.194 RESID 70 (T): CB 66.383 66.383 69.201 -2.818 RESID 70 (T): H 7.935 7.935 7.702 0.233 RESID 71 (Y): N 127.006 127.006 123.531 3.475 RESID 71 (Y): HA 4.205 4.205 4.234 -0.029 RESID 71 (Y): CA 60.225 60.225 62.044 -1.819 RESID 71 (Y): CB 36.545 36.545 38.303 -1.758 RESID 71 (Y): H 7.683 7.683 7.567 0.116 RESID 72 (I): N 125.064 125.064 118.421 6.643 RESID 72 (I): HA 3.679 3.679 3.859 -0.180 RESID 72 (I): CA 62.895 62.895 64.632 -1.737 RESID 72 (I): CB 36.276 36.276 37.671 -1.395 RESID 72 (I): H 9.083 9.083 8.657 0.426 RESID 73 (D): N 124.900 124.900 120.057 4.843 RESID 73 (D): HA 4.389 4.389 4.544 -0.155 RESID 73 (D): CA 55.038 55.038 56.663 -1.625 RESID 73 (D): CB 38.107 38.107 40.926 -2.819 RESID 73 (D): H 8.751 8.751 7.695 1.056 RESID 74 (Q): N 117.025 117.025 117.194 -0.169 RESID 74 (Q): HA 4.138 4.138 4.025 0.113 RESID 74 (Q): CA 54.810 54.810 57.847 -3.037 RESID 74 (Q): CB 27.564 27.564 29.320 -1.756 RESID 74 (Q): H 7.447 7.447 8.103 -0.656 RESID 75 (H): N 116.494 116.494 114.196 2.298 RESID 75 (H): HA 4.716 4.716 4.582 0.134 RESID 75 (H): CA 54.066 54.066 56.179 -2.113 RESID 75 (H): CB 28.302 28.302 33.539 -5.237 RESID 75 (H): H 8.402 8.402 8.046 0.356 RESID 76 (G): N 112.564 112.564 106.044 6.520 RESID 76 (G): CA 41.896 41.896 44.846 -2.950 RESID 76 (G): H 9.091 9.091 7.712 1.379 RESID 77 (V): N 124.763 124.763 121.487 3.276 RESID 77 (V): HA 3.565 3.565 3.726 -0.161 RESID 77 (V): CA 64.951 64.951 65.100 -0.149 RESID 77 (V): CB 29.838 29.838 32.050 -2.212 RESID 77 (V): H 8.927 8.927 8.826 0.101 RESID 78 (E): N 124.388 124.388 118.832 5.556 RESID 78 (E): HA 4.148 4.148 4.019 0.129 RESID 78 (E): CA 58.316 58.316 59.827 -1.511 RESID 78 (E): CB 26.459 26.459 28.781 -2.322 RESID 78 (E): H 8.781 8.781 8.539 0.242 RESID 79 (E): N 121.887 121.887 118.065 3.822 RESID 79 (E): HA 4.188 4.188 4.142 0.046 RESID 79 (E): CA 56.545 56.545 58.971 -2.426 RESID 79 (E): CB 27.033 27.033 29.120 -2.087 RESID 79 (E): H 9.231 9.231 8.287 0.944 RESID 80 (T): N 120.781 120.781 116.629 4.152 RESID 80 (T): HA 4.059 4.059 3.768 0.291 RESID 80 (T): CA 65.487 65.487 66.121 -0.634 RESID 80 (T): CB 64.369 64.369 68.583 -4.214 RESID 80 (T): H 7.858 7.858 7.929 -0.071 RESID 81 (Q): N 125.303 125.303 121.020 4.283 RESID 81 (Q): HA 4.044 4.044 3.913 0.131 RESID 81 (Q): CA 56.969 56.969 59.320 -2.351 RESID 81 (Q): CB 26.077 26.077 28.456 -2.380 RESID 81 (Q): H 8.765 8.765 7.595 1.171 RESID 82 (K): N 120.458 120.458 118.865 1.593 RESID 82 (K): HA 4.089 4.089 3.866 0.223 RESID 82 (K): CA 57.312 57.312 58.812 -1.500 RESID 82 (K): CB 30.154 30.154 31.757 -1.603 RESID 82 (K): H 7.521 7.521 7.475 0.046 RESID 83 (A): N 125.234 125.234 120.544 4.690 RESID 83 (A): HA 4.217 4.217 3.769 0.448 RESID 83 (A): CA 52.442 52.442 54.757 -2.315 RESID 83 (A): CB 15.287 15.287 17.330 -2.043 RESID 83 (A): H 7.782 7.782 7.673 0.109 RESID 84 (L): N 123.348 123.348 118.518 4.830 RESID 84 (L): HA 4.058 4.058 3.865 0.193 RESID 84 (L): CA 55.499 55.499 57.210 -1.711 RESID 84 (L): CB 39.308 39.308 41.377 -2.069 RESID 84 (L): H 8.590 8.590 7.239 1.351 RESID 85 (L): N 122.872 122.872 119.157 3.715 RESID 85 (L): HA 4.170 4.170 3.920 0.250 RESID 85 (L): CA 55.396 55.396 57.299 -1.903 RESID 85 (L): CB 38.741 38.741 40.399 -1.658 RESID 85 (L): H 7.892 7.892 7.710 0.182 RESID 86 (E): N 122.713 122.713 118.646 4.067 RESID 86 (E): HA 4.085 4.085 3.824 0.261 RESID 86 (E): CA 56.745 56.745 59.510 -2.765 RESID 86 (E): CB 26.903 26.903 29.626 -2.723 RESID 86 (E): H 8.124 8.124 8.301 -0.177 RESID 87 (A): N 123.163 123.163 120.763 2.400 RESID 87 (A): HA 4.141 4.141 4.047 0.094 RESID 87 (A): CA 52.268 52.268 55.372 -3.104 RESID 87 (A): CB 15.632 15.632 18.161 -2.529 RESID 87 (A): H 7.765 7.765 7.577 0.188 RESID 88 (E): N 121.945 121.945 116.538 5.407 RESID 88 (E): HA 4.084 4.084 4.107 -0.023 RESID 88 (E): CA 56.935 56.935 58.592 -1.657 RESID 88 (E): CB 28.027 28.027 29.014 -0.987 RESID 88 (E): H 7.846 7.846 7.955 -0.109 RESID 89 (E): N 117.978 117.978 119.074 -1.096 RESID 89 (E): HA 4.093 4.093 4.062 0.031 RESID 89 (E): CA 55.214 55.214 59.361 -4.147 RESID 89 (E): CB 27.407 27.407 29.234 -1.827 RESID 89 (E): H 7.634 7.634 7.577 0.057 RESID 90 (K): N 117.519 117.519 117.762 -0.243 RESID 90 (K): HA 4.431 4.431 4.341 0.090 RESID 90 (K): CA 53.018 53.018 56.059 -3.041 RESID 90 (K): CB 31.031 31.031 33.148 -2.118 RESID 90 (K): H 7.247 7.247 7.412 -0.165 RESID 91 (D): N 124.888 124.888 123.674 1.214 RESID 91 (D): HA 4.683 4.683 4.526 0.157 RESID 91 (D): CA 51.199 51.199 54.712 -3.513 RESID 91 (D): CB 39.581 39.581 42.335 -2.754 RESID 91 (D): H 7.370 7.370 8.055 -0.685 RESID 92 (K): N 129.311 129.311 126.786 2.525 RESID 92 (K): HA 4.013 4.013 3.961 0.052 RESID 92 (K): CA 57.216 57.216 59.102 -1.886 RESID 92 (K): CB 30.015 30.015 32.236 -2.221 RESID 92 (K): H 8.795 8.795 8.648 0.147 RESID 93 (S): N 118.112 118.112 116.739 1.373 RESID 93 (S): HA 4.439 4.439 4.073 0.366 RESID 93 (S): CA 58.945 58.945 60.709 -1.764 RESID 93 (S): CB 60.278 60.278 63.192 -2.914 RESID 93 (S): H 8.488 8.488 7.942 0.546 RESID 94 (I): N 128.950 128.950 123.015 5.935 RESID 94 (I): HA 3.482 3.482 3.408 0.074 RESID 94 (I): CA 62.349 62.349 65.250 -2.901 RESID 94 (I): CB 34.753 34.753 37.736 -2.983 RESID 94 (I): H 7.722 7.722 8.336 -0.614 RESID 95 (I): N 123.598 123.598 119.721 3.877 RESID 95 (I): HA 3.595 3.595 3.524 0.071 RESID 95 (I): CA 62.747 62.747 66.129 -3.382 RESID 95 (I): CB 35.972 35.972 37.377 -1.405 RESID 95 (I): H 8.378 8.378 8.336 0.042 RESID 96 (E): N 118.317 118.317 118.806 -0.489 RESID 96 (E): HA 3.984 3.984 4.014 -0.030 RESID 96 (E): CA 56.495 56.495 59.320 -2.825 RESID 96 (E): CB 27.173 27.173 28.868 -1.695 RESID 96 (E): H 7.680 7.680 7.888 -0.208 RESID 97 (A): N 124.797 124.797 121.853 2.944 RESID 97 (A): HA 3.825 3.825 3.893 -0.068 RESID 97 (A): CA 52.297 52.297 54.541 -2.244 RESID 97 (A): CB 14.989 14.989 17.688 -2.699 RESID 97 (A): H 7.383 7.383 7.687 -0.304 RESID 98 (R): N 115.469 115.469 114.989 0.480 RESID 98 (R): HA 4.306 4.306 4.308 -0.002 RESID 98 (R): CA 56.490 56.490 57.125 -0.635 RESID 98 (R): CB 28.238 28.238 29.915 -1.677 RESID 98 (R): H 8.229 8.229 7.463 0.766 RESID 99 (K): N 120.219 120.219 118.023 2.196 RESID 99 (K): HA 4.258 4.258 4.105 0.153 RESID 99 (K): CA 55.241 55.241 57.490 -2.249 RESID 99 (K): CB 30.496 30.496 32.303 -1.807 RESID 99 (K): H 7.270 7.270 7.376 -0.106 RESID 100 (L): N 123.800 123.800 119.980 3.820 RESID 100 (L): HA 4.341 4.341 4.610 -0.269 RESID 100 (L): CA 52.079 52.079 53.634 -1.555 RESID 100 (L): CB 39.131 39.131 43.169 -4.038 RESID 100 (L): H 7.837 7.837 7.647 0.190 RESID 101 (A): N 130.512 130.512 125.087 5.425 RESID 101 (A): HA 4.376 4.376 4.451 -0.075 RESID 101 (A): CA 50.404 50.404 52.889 -2.486 RESID 101 (A): CB 15.796 15.796 19.019 -3.223 RESID 101 (A): H 8.213 8.213 8.894 -0.681 RESID 102 (G): N 110.659 110.659 104.626 6.033 RESID 102 (G): CA 43.893 43.893 44.945 -1.052 RESID 102 (G): H 8.738 8.738 8.373 0.365 RESID 103 (F): N 123.097 123.097 121.793 1.304 RESID 103 (F): HA 5.220 5.220 5.339 -0.119 RESID 103 (F): CA 53.768 53.768 56.753 -2.985 RESID 103 (F): CB 40.574 40.574 42.486 -1.912 RESID 103 (F): H 7.514 7.514 7.545 -0.031 RESID 104 (K): N 130.652 130.652 125.769 4.883 RESID 104 (K): HA 4.120 4.120 4.379 -0.259 RESID 104 (K): CA 52.979 52.979 54.629 -1.650 RESID 104 (K): CB 34.237 34.237 37.000 -2.763 RESID 104 (K): H 7.473 7.473 7.997 -0.524 RESID 105 (L): N 127.372 127.372 122.718 4.654 RESID 105 (L): HA 4.996 4.996 4.701 0.295 RESID 105 (L): CA 51.736 51.736 54.079 -2.343 RESID 105 (L): CB 43.964 43.964 44.605 -0.641 RESID 105 (L): H 8.393 8.393 8.252 0.141 RESID 106 (E): N 129.358 129.358 126.260 3.098 RESID 106 (E): HA 4.844 4.844 4.760 0.084 RESID 106 (E): CA 52.790 52.790 54.756 -1.966 RESID 106 (E): CB 31.628 31.628 33.087 -1.459 RESID 106 (E): H 8.849 8.849 8.878 -0.029 RESID 107 (T): N 131.118 131.118 115.530 15.588 RESID 107 (T): HA 5.110 5.110 4.967 0.143 RESID 107 (T): CA 59.832 59.832 60.762 -0.930 RESID 107 (T): CB 66.671 66.671 71.395 -4.724 RESID 107 (T): H 9.433 9.433 8.318 1.115 RESID 108 (K): N 129.114 129.114 123.163 5.951 RESID 108 (K): HA 4.824 4.824 4.580 0.244 RESID 108 (K): CA 52.194 52.194 55.529 -3.334 RESID 108 (K): CB 34.388 34.388 35.992 -1.604 RESID 108 (K): H 9.410 9.410 9.061 0.349 RESID 109 (L): N 129.323 129.323 126.014 3.309 RESID 109 (L): HA 4.704 4.704 4.464 0.240 RESID 109 (L): CA 52.108 52.108 54.973 -2.865 RESID 109 (L): CB 39.655 39.655 42.656 -3.001 RESID 109 (L): H 8.862 8.862 8.679 0.183 RESID 110 (L): N 129.123 129.123 127.692 1.431 RESID 110 (L): HA 4.223 4.223 4.380 -0.157 RESID 110 (L): CA 53.782 53.782 56.134 -2.352 RESID 110 (L): CB 40.661 40.661 42.868 -2.207 RESID 110 (L): H 8.373 8.373 8.995 -0.622 RESID 111 (S): N 114.587 114.587 112.579 2.008 RESID 111 (S): HA 4.557 4.557 4.636 -0.079 RESID 111 (S): CA 53.889 53.889 57.480 -3.591 RESID 111 (S): CB 61.830 61.830 65.091 -3.261 RESID 111 (S): H 8.400 8.400 7.756 0.644 RESID 112 (A): N 118.269 118.269 122.602 -4.333 RESID 112 (A): HA 4.309 4.309 4.322 -0.013 RESID 112 (A): CA 51.214 51.214 54.279 -3.065 RESID 112 (A): CB 16.588 16.588 18.419 -1.831 RESID 112 (A): H 8.556 8.556 8.635 -0.079 RESID 113 (T): N 102.878 102.878 102.285 0.593 RESID 113 (T): HA 4.662 4.662 4.419 0.243 RESID 113 (T): CA 58.689 58.689 61.670 -2.981 RESID 113 (T): CB 67.905 67.905 70.551 -2.646 RESID 113 (T): H 8.065 8.065 7.656 0.409 RESID 114 (E): N 126.514 126.514 120.851 5.663 RESID 114 (E): HA 5.014 5.014 4.775 0.239 RESID 114 (E): CA 54.007 54.007 56.092 -2.085 RESID 114 (E): CB 32.913 32.913 34.028 -1.115 RESID 114 (E): H 7.357 7.357 7.546 -0.189 RESID 115 (L): N 128.058 128.058 121.059 6.999 RESID 115 (L): HA 4.922 4.922 5.212 -0.290 RESID 115 (L): CA 51.324 51.324 52.596 -1.272 RESID 115 (L): CB 44.139 44.139 45.941 -1.802 RESID 115 (L): H 8.930 8.930 8.044 0.886 RESID 116 (Q): N 126.540 126.540 118.316 8.224 RESID 116 (Q): HA 5.715 5.715 4.980 0.735 RESID 116 (Q): CA 51.700 51.700 55.045 -3.345 RESID 116 (Q): CB 32.292 32.292 33.734 -1.442 RESID 116 (Q): H 9.221 9.221 9.040 0.181 RESID 117 (T): N 125.213 125.213 120.003 5.210 RESID 117 (T): HA 5.353 5.353 5.194 0.159 RESID 117 (T): CA 58.926 58.926 61.714 -2.788 RESID 117 (T): CB 68.948 68.948 72.657 -3.709 RESID 117 (T): H 9.030 9.030 8.947 0.083 RESID 118 (T): N 127.799 127.799 119.976 7.823 RESID 118 (T): HA 5.527 5.527 4.920 0.607 RESID 118 (T): CA 59.201 59.201 61.712 -2.511 RESID 118 (T): CB 67.721 67.721 70.974 -3.253 RESID 118 (T): H 9.459 9.459 8.913 0.546 RESID 119 (T): N 129.258 129.258 124.104 5.154 RESID 119 (T): HA 4.885 4.885 4.472 0.413 RESID 119 (T): CA 58.463 58.463 62.070 -3.607 RESID 119 (T): CB 67.459 67.459 69.065 -1.606 RESID 119 (T): H 9.147 9.147 8.792 0.355 RESID 120 (S): N 123.389 123.389 122.075 1.314 RESID 120 (S): HA 5.328 5.328 4.776 0.552 RESID 120 (S): CA 54.386 54.386 57.231 -2.845 RESID 120 (S): CB 63.031 63.031 65.019 -1.988 RESID 120 (S): H 8.786 8.786 8.335 0.451 RESID 121 (F): N 121.245 121.245 123.999 -2.754 RESID 121 (F): HA 5.112 5.112 4.798 0.314 RESID 121 (F): CA 53.192 53.192 56.023 -2.831 RESID 121 (F): CB 40.265 40.265 39.535 0.730 RESID 121 (F): H 8.831 8.831 9.049 -0.218 RESID 122 (D): N 124.765 124.765 126.717 -1.952 RESID 122 (D): HA 4.840 4.840 4.821 0.019 RESID 122 (D): CA 49.837 49.837 54.303 -4.465 RESID 122 (D): CB 38.485 38.485 40.510 -2.025 RESID 122 (D): H 8.819 8.819 8.611 0.208 RESID 123 (F): N 124.303 124.303 122.390 1.913 RESID 123 (F): HA 4.674 4.674 4.109 0.565 RESID 123 (F): CA 57.798 57.798 61.156 -3.358 RESID 123 (F): CB 35.540 35.540 38.842 -3.301 RESID 123 (F): H 8.262 8.262 8.035 0.227 RESID 124 (Q): N 120.792 120.792 117.215 3.577 RESID 124 (Q): HA 4.434 4.434 4.124 0.310 RESID 124 (Q): CA 56.083 56.083 58.463 -2.380 RESID 124 (Q): CB 27.129 27.129 28.900 -1.771 RESID 124 (Q): H 8.954 8.954 7.793 1.161 RESID 125 (V): N 114.091 114.091 117.154 -3.063 RESID 125 (V): HA 4.409 4.409 4.129 0.280 RESID 125 (V): CA 59.298 59.298 62.069 -2.772 RESID 125 (V): CB 32.572 32.572 32.759 -0.187 RESID 125 (V): H 7.026 7.026 7.670 -0.644 RESID 126 (L): N 125.158 125.158 122.313 2.845 RESID 126 (L): HA 4.475 4.475 4.342 0.133 RESID 126 (L): CA 53.175 53.175 55.027 -1.852 RESID 126 (L): CB 42.054 42.054 42.524 -0.470 RESID 126 (L): H 8.106 8.106 7.587 0.519 RESID 127 (D): N 130.026 130.026 129.641 0.385 RESID 127 (D): HA 4.841 4.841 4.631 0.210 RESID 127 (D): CA 50.198 50.198 54.929 -4.731 RESID 127 (D): CB 37.689 37.689 39.819 -2.130 RESID 127 (D): H 9.129 9.129 8.926 0.203 RESID 128 (V): N 128.833 128.833 123.588 5.245 RESID 128 (V): HA 3.524 3.524 3.577 -0.053 RESID 128 (V): CA 63.668 63.668 67.178 -3.510 RESID 128 (V): CB 29.495 29.495 31.755 -2.260 RESID 128 (V): H 8.288 8.288 8.090 0.198 RESID 129 (K): N 123.914 123.914 117.502 6.412 RESID 129 (K): HA 4.043 4.043 3.954 0.089 RESID 129 (K): CA 56.789 56.789 58.893 -2.104 RESID 129 (K): CB 28.937 28.937 32.057 -3.120 RESID 129 (K): H 8.226 8.226 8.354 -0.128 RESID 130 (K): N 121.888 121.888 116.611 5.277 RESID 130 (K): HA 4.085 4.085 4.226 -0.141 RESID 130 (K): CA 56.146 56.146 57.121 -0.975 RESID 130 (K): CB 30.340 30.340 32.747 -2.407 RESID 130 (K): H 7.590 7.590 7.526 0.064 RESID 131 (A): N 123.088 123.088 122.896 0.192 RESID 131 (A): HA 3.927 3.927 4.028 -0.101 RESID 131 (A): CA 52.402 52.402 55.185 -2.784 RESID 131 (A): CB 16.447 16.447 18.938 -2.491 RESID 131 (A): H 8.506 8.506 8.396 0.110 RESID 132 (S): N 110.456 110.456 113.339 -2.883 RESID 132 (S): HA 4.117 4.117 4.013 0.104 RESID 132 (S): CA 58.289 58.289 61.175 -2.886 RESID 132 (S): CB 61.034 61.034 63.037 -2.003 RESID 132 (S): H 7.986 7.986 8.388 -0.402 RESID 133 (Q): N 119.034 119.034 118.141 0.893 RESID 133 (Q): HA 4.402 4.402 4.205 0.197 RESID 133 (Q): CA 52.525 52.525 55.767 -3.242 RESID 133 (Q): CB 27.234 27.234 28.430 -1.196 RESID 133 (Q): H 7.233 7.233 8.096 -0.863 RESID 134 (L): N 123.291 123.291 121.893 1.398 RESID 134 (L): HA 4.393 4.393 4.252 0.141 RESID 134 (L): CA 52.316 52.316 53.659 -1.343 RESID 134 (L): CB 38.847 38.847 42.051 -3.204 RESID 134 (L): H 7.411 7.411 7.588 -0.177 RESID 135 (E): N 128.446 128.446 125.762 2.684 RESID 135 (E): HA 3.946 3.946 3.931 0.015 RESID 135 (E): CA 57.384 57.384 59.135 -1.751 RESID 135 (E): CB 27.296 27.296 29.777 -2.481 RESID 135 (E): H 8.986 8.986 9.074 -0.088 RESID 136 (H): N 117.593 117.593 112.998 4.595 RESID 136 (H): HA 4.383 4.383 4.450 -0.067 RESID 136 (H): CA 56.685 56.685 58.052 -1.367 RESID 136 (H): CB 28.413 28.413 29.432 -1.019 RESID 136 (H): H 9.226 9.226 8.217 1.009 RESID 137 (L): N 115.463 115.463 118.726 -3.263 RESID 137 (L): HA 4.507 4.507 4.595 -0.088 RESID 137 (L): CA 51.948 51.948 54.938 -2.990 RESID 137 (L): CB 39.807 39.807 43.209 -3.402 RESID 137 (L): H 7.090 7.090 7.971 -0.881 RESID 138 (K): N 124.686 124.686 122.239 2.447 RESID 138 (K): HA 4.169 4.169 3.863 0.306 RESID 138 (K): CA 57.158 57.158 59.814 -2.656 RESID 138 (K): CB 30.088 30.088 32.251 -2.163 RESID 138 (K): H 7.698 7.698 8.183 -0.485 RESID 139 (N): N 118.077 118.077 116.419 1.658 RESID 139 (N): HA 4.673 4.673 4.606 0.067 RESID 139 (N): CA 51.782 51.782 54.825 -3.043 RESID 139 (N): CB 35.817 35.817 38.302 -2.485 RESID 139 (N): H 8.485 8.485 8.460 0.025 RESID 140 (I): N 120.880 120.880 118.374 2.506 RESID 140 (I): HA 4.030 4.030 4.191 -0.161 RESID 140 (I): CA 59.566 59.566 61.416 -1.850 RESID 140 (I): CB 35.774 35.774 37.305 -1.531 RESID 140 (I): H 7.549 7.549 7.430 0.119 RESID 141 (G): N 110.676 110.676 109.167 1.509 RESID 141 (G): CA 44.664 44.664 45.855 -1.191 RESID 141 (G): H 7.663 7.663 7.576 0.087 RESID 142 (L): N 123.857 123.857 120.178 3.679 RESID 142 (L): HA 3.693 3.693 3.803 -0.110 RESID 142 (L): CA 55.193 55.193 57.986 -2.792 RESID 142 (L): CB 40.609 40.609 41.388 -0.779 RESID 142 (L): H 8.496 8.496 7.862 0.634 RESID 143 (E): N 118.407 118.407 118.275 0.132 RESID 143 (E): HA 3.786 3.786 3.978 -0.192 RESID 143 (E): CA 57.222 57.222 58.965 -1.743 RESID 143 (E): CB 26.513 26.513 28.988 -2.475 RESID 143 (E): H 8.672 8.672 8.488 0.184 RESID 144 (N): N 118.477 118.477 117.970 0.507 RESID 144 (N): HA 4.442 4.442 4.447 -0.005 RESID 144 (N): CA 52.712 52.712 55.321 -2.609 RESID 144 (N): CB 35.955 35.955 37.870 -1.915 RESID 144 (N): H 7.656 7.656 7.834 -0.178 RESID 145 (L): N 125.354 125.354 122.091 3.263 RESID 145 (L): HA 3.797 3.797 3.718 0.079 RESID 145 (L): CA 56.323 56.323 57.659 -1.336 RESID 145 (L): CB 39.573 39.573 41.934 -2.361 RESID 145 (L): H 7.758 7.758 8.113 -0.355 RESID 146 (L): N 116.372 116.372 116.304 0.068 RESID 146 (L): HA 3.876 3.876 3.893 -0.017 RESID 146 (L): CA 53.243 53.243 55.627 -2.384 RESID 146 (L): CB 38.897 38.897 41.218 -2.321 RESID 146 (L): H 7.242 7.242 7.140 0.102 RESID 147 (K): N 120.054 120.054 119.263 0.791 RESID 147 (K): HA 4.312 4.312 4.536 -0.224 RESID 147 (K): CA 54.623 54.623 54.994 -0.371 RESID 147 (K): CB 30.260 30.260 31.521 -1.261 RESID 147 (K): H 7.185 7.185 7.401 -0.216 RESID 148 (N): N 119.498 119.498 117.150 2.348 RESID 148 (N): HA 4.962 4.962 4.788 0.174 RESID 148 (N): CA 49.774 49.774 52.410 -2.636 RESID 148 (N): CB 39.486 39.486 40.300 -0.814 RESID 148 (N): H 7.698 7.698 7.647 0.051 RESID 149 (E): N 122.834 122.834 117.868 4.966 RESID 149 (E): HA 4.601 4.601 4.495 0.106 RESID 149 (E): CA 52.219 52.219 54.038 -1.819 RESID 149 (E): CB 26.810 26.810 28.816 -2.006 RESID 149 (E): H 8.767 8.767 8.705 0.062 RESID 150 (P): HA 3.608 3.608 2.701 0.906 RESID 150 (P): CA 63.242 63.242 64.073 -0.831 RESID 150 (P): CB 28.095 28.095 31.188 -3.093 RESID 151 (S): N 112.839 112.839 110.975 1.864 RESID 151 (S): HA 3.835 3.835 4.502 -0.667 RESID 151 (S): CA 59.270 59.270 57.546 1.724 RESID 151 (S): CB 59.451 59.451 63.234 -3.783 RESID 151 (S): H 8.519 8.519 7.570 0.949 RESID 152 (K): N 126.710 126.710 123.731 2.979 RESID 152 (K): HA 4.248 4.248 4.087 0.161 RESID 152 (K): CA 55.765 55.765 59.487 -3.722 RESID 152 (K): CB 30.257 30.257 32.636 -2.379 RESID 152 (K): H 7.006 7.006 7.892 -0.886 RESID 153 (Y): N 123.239 123.239 117.594 5.645 RESID 153 (Y): HA 4.258 4.258 4.434 -0.176 RESID 153 (Y): CA 59.309 59.309 58.381 0.928 RESID 153 (Y): CB 36.334 36.334 37.556 -1.222 RESID 153 (Y): H 8.058 8.058 8.795 -0.737 RESID 154 (I): N 120.253 120.253 121.225 -0.972 RESID 154 (I): HA 3.373 3.373 3.129 0.244 RESID 154 (I): CA 63.114 63.114 65.181 -2.067 RESID 154 (I): CB 35.948 35.948 37.296 -1.348 RESID 154 (I): H 8.193 8.193 7.900 0.293 RESID 155 (S): N 117.178 117.178 114.520 2.658 RESID 155 (S): HA 4.091 4.091 4.057 0.034 RESID 155 (S): CA 59.961 59.961 61.493 -1.532 RESID 155 (S): CB 60.148 60.148 62.953 -2.805 RESID 155 (S): H 8.020 8.020 8.000 0.020 RESID 156 (D): N 125.479 125.479 121.853 3.626 RESID 156 (D): HA 4.427 4.427 4.398 0.029 RESID 156 (D): CA 54.760 54.760 56.911 -2.151 RESID 156 (D): CB 37.873 37.873 40.930 -3.057 RESID 156 (D): H 8.638 8.638 7.755 0.883 RESID 157 (R): N 121.542 121.542 118.626 2.916 RESID 157 (R): HA 4.111 4.111 4.049 0.062 RESID 157 (R): CA 55.928 55.928 58.443 -2.515 RESID 157 (R): CB 27.816 27.816 29.725 -1.909 RESID 157 (R): H 7.888 7.888 7.832 0.056 RESID 158 (L): N 124.257 124.257 120.699 3.558 RESID 158 (L): HA 4.271 4.271 4.247 0.024 RESID 158 (L): CA 55.213 55.213 58.278 -3.065 RESID 158 (L): CB 38.945 38.945 41.579 -2.634 RESID 158 (L): H 8.442 8.442 7.605 0.837 RESID 159 (A): N 124.146 124.146 120.334 3.812 RESID 159 (A): HA 4.332 4.332 4.142 0.190 RESID 159 (A): CA 51.432 51.432 54.337 -2.905 RESID 159 (A): CB 15.907 15.907 18.139 -2.232 RESID 159 (A): H 8.086 8.086 7.984 0.102 RESID 160 (N): N 118.093 118.093 115.314 2.779 RESID 160 (N): HA 4.992 4.992 4.841 0.151 RESID 160 (N): CA 50.577 50.577 52.689 -2.112 RESID 160 (N): CB 37.733 37.733 39.609 -1.876 RESID 160 (N): H 7.445 7.445 7.572 -0.127 RESID 161 (G): N 108.365 108.365 107.356 1.009 RESID 161 (G): CA 43.646 43.646 45.211 -1.565 RESID 161 (G): H 7.743 7.743 7.981 -0.238 RESID 162 (A): N 123.928 123.928 122.584 1.344 RESID 162 (A): HA 4.873 4.873 4.934 -0.061 RESID 162 (A): CA 49.526 49.526 51.486 -1.960 RESID 162 (A): CB 18.060 18.060 21.039 -2.979 RESID 162 (A): H 8.035 8.035 7.727 0.308 RESID 163 (T): N 113.286 113.286 110.364 2.922 RESID 163 (T): HA 4.703 4.703 4.670 0.033 RESID 163 (T): CA 57.791 57.791 60.513 -2.722 RESID 163 (T): CB 68.974 68.974 71.464 -2.490 RESID 163 (T): H 8.451 8.451 8.607 -0.156 RESID 164 (E): N 125.905 125.905 120.225 5.680 RESID 164 (E): HA 5.060 5.060 5.088 -0.028 RESID 164 (E): CA 53.585 53.585 55.075 -1.490 RESID 164 (E): CB 29.211 29.211 32.202 -2.990 RESID 164 (E): H 8.716 8.716 8.587 0.129 N HA C CA CB H RESID 3 (A): 2.410 -0.470 ----- -1.367 -4.300 -0.386 RESID 4 (T): 1.877 -0.470 ----- -2.320 -3.277 -0.157 RESID 5 (K): 3.013 -0.148 ----- -1.892 -2.792 -0.196 RESID 6 (T): 4.979 -0.171 ----- -2.066 -2.717 0.088 RESID 7 (E): 2.434 -0.341 ----- -1.769 -4.122 -0.178 RESID 8 (K): 3.731 ----- ----- -1.928 -3.178 -0.236 RESID 9 (D): 4.835 -0.419 ----- -1.536 -3.076 -0.201 RESID 10 (T): 2.667 -0.210 ----- -1.978 -1.818 -0.345 RESID 11 (L): 3.403 -0.090 ----- -1.835 -3.425 -0.447 RESID 12 (Q): 4.606 -0.244 ----- -1.736 -4.872 0.132 RESID 13 (S): 4.035 -0.311 ----- -1.610 -3.094 -0.413 RESID 14 (A): 5.117 -0.201 ----- -2.024 -2.920 -0.055 RESID 15 (L): 4.211 -0.144 ----- -2.289 -2.199 -0.252 RESID 16 (P): ----- -0.037 ----- -1.902 -3.184 ----- RESID 17 (V): 3.757 -0.112 ----- -1.599 -3.355 -0.005 RESID 18 (I): 4.202 0.138 ----- -3.538 -1.948 -0.108 RESID 19 (E): 0.632 -0.151 ----- -1.570 -5.172 -0.174 RESID 20 (N): 5.594 -0.037 ----- -3.136 -3.885 -0.178 RESID 21 (A): 1.662 -0.065 ----- -1.573 -3.345 -0.221 RESID 22 (E): 2.011 0.079 ----- -2.784 -1.036 -0.137 RESID 23 (K): 5.780 -0.161 ----- -0.168 -3.070 0.401 RESID 24 (N): -0.884 0.244 ----- -2.715 0.224 -0.309 RESID 25 (T): 3.965 -0.259 ----- -0.966 -3.667 0.138 RESID 26 (V): -0.116 0.030 ----- -3.544 -1.368 -0.503 RESID 27 (V): 12.648 -0.485 ----- 0.531 -2.510 0.495 RESID 28 (T): 7.716 0.824 ----- -3.507 -1.304 -0.311 RESID 29 (K): 1.310 0.452 ----- -4.043 1.498 0.324 RESID 30 (T): 2.940 0.572 ----- -2.412 -1.641 0.276 RESID 31 (L): -1.297 0.293 ----- -3.587 -0.629 0.370 RESID 32 (V): 0.689 0.407 ----- -2.707 -1.235 0.620 RESID 33 (L): 4.650 0.161 ----- -1.839 -4.493 0.743 RESID 34 (P): ----- 0.027 ----- -1.782 -2.653 ----- RESID 35 (K): 7.124 0.131 ----- -2.311 -1.918 0.260 RESID 36 (S): 3.749 0.290 ----- -3.030 -2.154 0.223 RESID 37 (D): 6.991 -0.406 ----- -0.449 -2.689 0.244 RESID 38 (D): 0.778 -0.134 ----- -4.112 -4.149 0.009 RESID 39 (G): 1.674 ----- ----- -1.974 ----- -0.033 RESID 40 (S): 4.281 0.253 ----- -2.449 -2.552 0.512 RESID 41 (Q): 0.396 0.368 ----- -1.948 -2.263 -0.033 RESID 42 (Q): 8.450 0.908 ----- -2.377 -2.232 0.560 RESID 43 (T): 5.793 0.364 ----- -2.503 -3.478 0.764 RESID 44 (Q): 6.548 0.276 ----- -2.480 -4.713 0.605 RESID 45 (T): 6.461 -0.032 ----- -1.126 -3.608 0.362 RESID 46 (I): 5.974 0.262 ----- -2.226 -0.488 0.422 RESID 47 (T): -0.273 0.624 ----- -2.474 -1.977 0.071 RESID 48 (Y): 5.408 0.185 ----- -2.684 -1.601 1.852 RESID 49 (K): 5.588 -0.096 ----- -3.087 -1.428 -0.128 RESID 50 (D): 8.744 -0.520 ----- -0.237 -6.388 1.056 RESID 51 (K): 4.759 0.027 ----- -2.430 -3.979 0.283 RESID 52 (T): 5.708 0.205 ----- -2.134 -2.154 0.963 RESID 53 (F): 4.228 -0.224 ----- -0.975 0.612 0.543 RESID 54 (L): 0.119 0.564 ----- -2.744 -2.265 0.542 RESID 55 (S): 6.164 -0.326 ----- -1.656 -3.254 0.761 RESID 56 (L): 1.789 0.109 ----- -2.879 -0.601 -0.405 RESID 57 (A): 1.032 0.479 ----- -1.893 -2.209 0.112 RESID 58 (I): 0.930 0.162 ----- -1.984 -1.105 0.454 RESID 59 (Q): 4.599 0.886 ----- -4.846 -0.352 0.906 RESID 60 (Q): 12.267 0.554 ----- -3.032 -4.246 0.744 RESID 61 (K): 7.665 0.553 ----- -2.725 -3.860 0.314 RESID 62 (R): 2.024 -0.014 ----- -2.124 -4.016 0.851 RESID 63 (P): ----- 0.341 ----- -2.955 -2.527 ----- RESID 64 (V): 6.284 -0.556 ----- -0.970 -4.151 -0.095 RESID 65 (S): 7.493 -0.180 ----- -3.972 -1.262 -0.674 RESID 66 (D): 2.706 -0.286 ----- 0.375 -3.152 0.790 RESID 67 (E): 1.050 0.095 ----- -1.649 -2.748 0.299 RESID 68 (L): 4.261 0.046 ----- -2.864 -2.239 -0.106 RESID 69 (K): 6.239 -0.091 ----- -1.114 -1.584 0.105 RESID 70 (T): 1.839 -0.149 ----- -2.194 -2.818 0.233 RESID 71 (Y): 3.475 -0.029 ----- -1.819 -1.758 0.116 RESID 72 (I): 6.643 -0.180 ----- -1.737 -1.395 0.426 RESID 73 (D): 4.843 -0.155 ----- -1.625 -2.819 1.056 RESID 74 (Q): -0.169 0.113 ----- -3.037 -1.756 -0.656 RESID 75 (H): 2.298 0.134 ----- -2.113 -5.237 0.356 RESID 76 (G): 6.520 ----- ----- -2.950 ----- 1.379 RESID 77 (V): 3.276 -0.161 ----- -0.149 -2.212 0.101 RESID 78 (E): 5.556 0.129 ----- -1.511 -2.322 0.242 RESID 79 (E): 3.822 0.046 ----- -2.426 -2.087 0.944 RESID 80 (T): 4.152 0.291 ----- -0.634 -4.214 -0.071 RESID 81 (Q): 4.283 0.131 ----- -2.351 -2.380 1.171 RESID 82 (K): 1.593 0.223 ----- -1.500 -1.603 0.046 RESID 83 (A): 4.690 0.448 ----- -2.315 -2.043 0.109 RESID 84 (L): 4.830 0.193 ----- -1.711 -2.069 1.351 RESID 85 (L): 3.715 0.250 ----- -1.903 -1.658 0.182 RESID 86 (E): 4.067 0.261 ----- -2.765 -2.723 -0.177 RESID 87 (A): 2.400 0.094 ----- -3.104 -2.529 0.188 RESID 88 (E): 5.407 -0.023 ----- -1.657 -0.987 -0.109 RESID 89 (E): -1.096 0.031 ----- -4.147 -1.827 0.057 RESID 90 (K): -0.243 0.090 ----- -3.041 -2.118 -0.165 RESID 91 (D): 1.214 0.157 ----- -3.513 -2.754 -0.685 RESID 92 (K): 2.525 0.052 ----- -1.886 -2.221 0.147 RESID 93 (S): 1.373 0.366 ----- -1.764 -2.914 0.546 RESID 94 (I): 5.935 0.074 ----- -2.901 -2.983 -0.614 RESID 95 (I): 3.877 0.071 ----- -3.382 -1.405 0.042 RESID 96 (E): -0.489 -0.030 ----- -2.825 -1.695 -0.208 RESID 97 (A): 2.944 -0.068 ----- -2.244 -2.699 -0.304 RESID 98 (R): 0.480 -0.002 ----- -0.635 -1.677 0.766 RESID 99 (K): 2.196 0.153 ----- -2.249 -1.807 -0.106 RESID 100 (L): 3.820 -0.269 ----- -1.555 -4.038 0.190 RESID 101 (A): 5.425 -0.075 ----- -2.486 -3.223 -0.681 RESID 102 (G): 6.033 ----- ----- -1.052 ----- 0.365 RESID 103 (F): 1.304 -0.119 ----- -2.985 -1.912 -0.031 RESID 104 (K): 4.883 -0.259 ----- -1.650 -2.763 -0.524 RESID 105 (L): 4.654 0.295 ----- -2.343 -0.641 0.141 RESID 106 (E): 3.098 0.084 ----- -1.966 -1.459 -0.029 RESID 107 (T): 15.588 0.143 ----- -0.930 -4.724 1.115 RESID 108 (K): 5.951 0.244 ----- -3.334 -1.604 0.349 RESID 109 (L): 3.309 0.240 ----- -2.865 -3.001 0.183 RESID 110 (L): 1.431 -0.157 ----- -2.352 -2.207 -0.622 RESID 111 (S): 2.008 -0.079 ----- -3.591 -3.261 0.644 RESID 112 (A): -4.333 -0.013 ----- -3.065 -1.831 -0.079 RESID 113 (T): 0.593 0.243 ----- -2.981 -2.646 0.409 RESID 114 (E): 5.663 0.239 ----- -2.085 -1.115 -0.189 RESID 115 (L): 6.999 -0.290 ----- -1.272 -1.802 0.886 RESID 116 (Q): 8.224 0.735 ----- -3.345 -1.442 0.181 RESID 117 (T): 5.210 0.159 ----- -2.788 -3.709 0.083 RESID 118 (T): 7.823 0.607 ----- -2.511 -3.253 0.546 RESID 119 (T): 5.154 0.413 ----- -3.607 -1.606 0.355 RESID 120 (S): 1.314 0.552 ----- -2.845 -1.988 0.451 RESID 121 (F): -2.754 0.314 ----- -2.831 0.730 -0.218 RESID 122 (D): -1.952 0.019 ----- -4.465 -2.025 0.208 RESID 123 (F): 1.913 0.565 ----- -3.358 -3.301 0.227 RESID 124 (Q): 3.577 0.310 ----- -2.380 -1.771 1.161 RESID 125 (V): -3.063 0.280 ----- -2.772 -0.187 -0.644 RESID 126 (L): 2.845 0.133 ----- -1.852 -0.470 0.519 RESID 127 (D): 0.385 0.210 ----- -4.731 -2.130 0.203 RESID 128 (V): 5.245 -0.053 ----- -3.510 -2.260 0.198 RESID 129 (K): 6.412 0.089 ----- -2.104 -3.120 -0.128 RESID 130 (K): 5.277 -0.141 ----- -0.975 -2.407 0.064 RESID 131 (A): 0.192 -0.101 ----- -2.784 -2.491 0.110 RESID 132 (S): -2.883 0.104 ----- -2.886 -2.003 -0.402 RESID 133 (Q): 0.893 0.197 ----- -3.242 -1.196 -0.863 RESID 134 (L): 1.398 0.141 ----- -1.343 -3.204 -0.177 RESID 135 (E): 2.684 0.015 ----- -1.751 -2.481 -0.088 RESID 136 (H): 4.595 -0.067 ----- -1.367 -1.019 1.009 RESID 137 (L): -3.263 -0.088 ----- -2.990 -3.402 -0.881 RESID 138 (K): 2.447 0.306 ----- -2.656 -2.163 -0.485 RESID 139 (N): 1.658 0.067 ----- -3.043 -2.485 0.025 RESID 140 (I): 2.506 -0.161 ----- -1.850 -1.531 0.119 RESID 141 (G): 1.509 ----- ----- -1.191 ----- 0.087 RESID 142 (L): 3.679 -0.110 ----- -2.792 -0.779 0.634 RESID 143 (E): 0.132 -0.192 ----- -1.743 -2.475 0.184 RESID 144 (N): 0.507 -0.005 ----- -2.609 -1.915 -0.178 RESID 145 (L): 3.263 0.079 ----- -1.336 -2.361 -0.355 RESID 146 (L): 0.068 -0.017 ----- -2.384 -2.321 0.102 RESID 147 (K): 0.791 -0.224 ----- -0.371 -1.261 -0.216 RESID 148 (N): 2.348 0.174 ----- -2.636 -0.814 0.051 RESID 149 (E): 4.966 0.106 ----- -1.819 -2.006 0.062 RESID 150 (P): ----- 0.906 ----- -0.831 -3.093 ----- RESID 151 (S): 1.864 -0.667 ----- 1.724 -3.783 0.949 RESID 152 (K): 2.979 0.161 ----- -3.722 -2.379 -0.886 RESID 153 (Y): 5.645 -0.176 ----- 0.928 -1.222 -0.737 RESID 154 (I): -0.972 0.244 ----- -2.067 -1.348 0.293 RESID 155 (S): 2.658 0.034 ----- -1.532 -2.805 0.020 RESID 156 (D): 3.626 0.029 ----- -2.151 -3.057 0.883 RESID 157 (R): 2.916 0.062 ----- -2.515 -1.909 0.056 RESID 158 (L): 3.558 0.024 ----- -3.065 -2.634 0.837 RESID 159 (A): 3.812 0.190 ----- -2.905 -2.232 0.102 RESID 160 (N): 2.779 0.151 ----- -2.112 -1.876 -0.127 RESID 161 (G): 1.009 ----- ----- -1.565 ----- -0.238 RESID 162 (A): 1.344 -0.061 ----- -1.960 -2.979 0.308 RESID 163 (T): 2.922 0.033 ----- -2.722 -2.490 -0.156 RESID 164 (E): 5.680 -0.028 ----- -1.490 -2.990 0.129 DATA CS_STAT_INFO N RMS: 4.440 ppm Count: 158 Average Difference: -3.360 +/- 2.912 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 157 Average Difference: -0.070 +/- 0.288 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: 2.431 ppm Count: 163 Average Difference: 2.212 +/- 1.012 ppm DATA CS_STAT_INFO CB RMS: 2.665 ppm Count: 158 Average Difference: 2.390 +/- 1.182 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 158 Average Difference: -0.150 +/- 0.485 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.675 4.675 5.039 -0.364 RESID 2 (P): CA 60.808 60.808 63.207 -2.399 RESID 2 (P): CB 30.070 30.070 33.095 -3.025 RESID 3 (A): N 126.741 126.741 123.070 3.671 RESID 3 (A): HA 4.494 4.494 4.403 0.091 RESID 3 (A): CA 50.202 50.202 51.463 -1.261 RESID 3 (A): CB 16.818 16.818 20.294 -3.476 RESID 3 (A): H 8.440 8.440 8.190 0.250 RESID 4 (T): N 116.015 116.015 119.824 -3.809 RESID 4 (T): HA 4.393 4.393 4.348 0.045 RESID 4 (T): CA 59.148 59.148 62.866 -3.718 RESID 4 (T): CB 67.580 67.580 68.017 -0.437 RESID 4 (T): H 8.050 8.050 8.313 -0.263 RESID 5 (K): N 126.350 126.350 126.368 -0.018 RESID 5 (K): HA 4.505 4.505 4.407 0.098 RESID 5 (K): CA 53.917 53.917 56.102 -2.185 RESID 5 (K): CB 30.684 30.684 33.702 -3.018 RESID 5 (K): H 8.332 8.332 8.395 -0.063 RESID 6 (T): N 118.124 118.124 113.660 4.464 RESID 6 (T): HA 4.440 4.440 4.598 -0.158 RESID 6 (T): CA 59.282 59.282 61.782 -2.500 RESID 6 (T): CB 67.685 67.685 70.440 -2.755 RESID 6 (T): H 8.283 8.283 8.525 -0.242 RESID 7 (E): N 125.934 125.934 120.933 5.001 RESID 7 (E): HA 4.344 4.344 4.888 -0.544 RESID 7 (E): CA 54.181 54.181 56.026 -1.845 RESID 7 (E): CB 27.816 27.816 32.255 -4.439 RESID 7 (E): H 8.487 8.487 8.687 -0.200 RESID 8 (K): N 123.945 123.945 119.721 4.224 RESID 8 (K): CA 53.935 53.935 55.688 -1.752 RESID 8 (K): CB 30.565 30.565 33.665 -3.100 RESID 8 (K): H 8.278 8.278 8.211 0.067 RESID 9 (D): N 123.624 123.624 119.532 4.092 RESID 9 (D): HA 4.339 4.339 4.847 -0.508 RESID 9 (D): CA 52.123 52.123 53.017 -0.895 RESID 9 (D): CB 38.933 38.933 43.711 -4.778 RESID 9 (D): H 8.277 8.277 8.970 -0.693 RESID 10 (T): N 116.812 116.812 113.880 2.932 RESID 10 (T): HA 4.349 4.349 4.323 0.026 RESID 10 (T): CA 59.634 59.634 61.888 -2.254 RESID 10 (T): CB 67.254 67.254 69.346 -2.092 RESID 10 (T): H 8.049 8.049 8.005 0.044 RESID 11 (L): N 126.610 126.610 122.981 3.629 RESID 11 (L): HA 4.392 4.392 4.645 -0.253 RESID 11 (L): CA 53.078 53.078 55.840 -2.761 RESID 11 (L): CB 39.633 39.633 42.971 -3.338 RESID 11 (L): H 8.191 8.191 9.171 -0.980 RESID 12 (Q): N 123.274 123.274 118.959 4.315 RESID 12 (Q): HA 4.382 4.382 4.733 -0.351 RESID 12 (Q): CA 53.574 53.574 55.381 -1.807 RESID 12 (Q): CB 26.803 26.803 31.779 -4.976 RESID 12 (Q): H 8.280 8.280 8.665 -0.385 RESID 13 (S): N 119.027 119.027 114.745 4.282 RESID 13 (S): HA 4.471 4.471 5.296 -0.826 RESID 13 (S): CA 55.869 55.869 57.867 -1.998 RESID 13 (S): CB 61.424 61.424 65.025 -3.601 RESID 13 (S): H 8.178 8.178 8.735 -0.557 RESID 14 (A): N 128.314 128.314 122.605 5.709 RESID 14 (A): HA 4.434 4.434 5.131 -0.697 RESID 14 (A): CA 49.696 49.696 51.605 -1.909 RESID 14 (A): CB 17.081 17.081 19.867 -2.786 RESID 14 (A): H 8.195 8.195 8.479 -0.284 RESID 15 (L): N 125.175 125.175 118.465 6.710 RESID 15 (L): HA 4.640 4.640 5.131 -0.491 RESID 15 (L): CA 50.604 50.604 53.023 -2.419 RESID 15 (L): CB 39.467 39.467 41.685 -2.219 RESID 15 (L): H 8.050 8.050 8.658 -0.608 RESID 16 (P): HA 4.504 4.504 4.723 -0.219 RESID 16 (P): CA 60.631 60.631 62.489 -1.858 RESID 16 (P): CB 29.658 29.658 33.375 -3.717 RESID 17 (V): N 123.223 123.223 119.911 3.312 RESID 17 (V): HA 4.134 4.134 4.094 0.040 RESID 17 (V): CA 59.827 59.827 62.601 -2.774 RESID 17 (V): CB 30.377 30.377 32.421 -2.044 RESID 17 (V): H 8.134 8.134 8.238 -0.104 RESID 18 (I): N 127.777 127.777 125.967 1.810 RESID 18 (I): HA 4.243 4.243 4.580 -0.337 RESID 18 (I): CA 58.322 58.322 61.246 -2.924 RESID 18 (I): CB 36.254 36.254 40.208 -3.954 RESID 18 (I): H 8.187 8.187 8.688 -0.501 RESID 19 (E): N 128.148 128.148 125.827 2.321 RESID 19 (E): HA 4.337 4.337 4.838 -0.501 RESID 19 (E): CA 54.091 54.091 55.637 -1.546 RESID 19 (E): CB 28.176 28.176 33.415 -5.239 RESID 19 (E): H 8.475 8.475 8.643 -0.168 RESID 20 (N): N 122.788 122.788 116.844 5.944 RESID 20 (N): HA 4.695 4.695 4.810 -0.115 RESID 20 (N): CA 50.822 50.822 52.669 -1.847 RESID 20 (N): CB 36.366 36.366 40.741 -4.375 RESID 20 (N): H 8.477 8.477 8.469 0.008 RESID 21 (A): N 127.253 127.253 124.239 3.014 RESID 21 (A): HA 4.321 4.321 4.405 -0.084 RESID 21 (A): CA 50.688 50.688 52.141 -1.453 RESID 21 (A): CB 16.913 16.913 17.800 -0.887 RESID 21 (A): H 8.325 8.325 8.623 -0.298 RESID 22 (E): N 122.044 122.044 124.066 -2.022 RESID 22 (E): HA 4.293 4.293 4.272 0.021 RESID 22 (E): CA 54.583 54.583 55.732 -1.149 RESID 22 (E): CB 27.285 27.285 29.657 -2.372 RESID 22 (E): H 8.415 8.415 8.135 0.280 RESID 23 (K): N 123.622 123.622 125.917 -2.295 RESID 23 (K): HA 4.325 4.325 4.135 0.190 RESID 23 (K): CA 54.496 54.496 55.953 -1.458 RESID 23 (K): CB 30.653 30.653 31.915 -1.262 RESID 23 (K): H 8.127 8.127 8.016 0.111 RESID 24 (N): N 120.652 120.652 123.447 -2.795 RESID 24 (N): HA 4.841 4.841 4.847 -0.006 RESID 24 (N): CA 50.663 50.663 53.105 -2.442 RESID 24 (N): CB 36.775 36.775 39.779 -3.004 RESID 24 (N): H 8.424 8.424 8.324 0.100 RESID 25 (T): N 117.102 117.102 112.629 4.473 RESID 25 (T): HA 4.367 4.367 4.527 -0.160 RESID 25 (T): CA 59.500 59.500 61.175 -1.675 RESID 25 (T): CB 67.610 67.610 71.636 -4.026 RESID 25 (T): H 7.852 7.852 8.235 -0.383 RESID 26 (V): N 126.491 126.491 124.594 1.897 RESID 26 (V): HA 4.167 4.167 4.180 -0.013 RESID 26 (V): CA 60.193 60.193 62.528 -2.335 RESID 26 (V): CB 29.605 29.605 31.127 -1.522 RESID 26 (V): H 8.080 8.080 8.405 -0.325 RESID 27 (V): N 132.992 132.992 127.778 5.214 RESID 27 (V): HA 4.081 4.081 4.351 -0.270 RESID 27 (V): CA 58.984 58.984 60.673 -1.689 RESID 27 (V): CB 31.540 31.540 32.594 -1.054 RESID 27 (V): H 8.830 8.830 8.591 0.239 RESID 28 (T): N 123.576 123.576 117.681 5.895 RESID 28 (T): HA 5.553 5.553 4.704 0.849 RESID 28 (T): CA 58.738 58.738 61.769 -3.031 RESID 28 (T): CB 68.443 68.443 69.209 -0.766 RESID 28 (T): H 8.165 8.165 8.061 0.104 RESID 29 (K): N 129.099 129.099 127.792 1.307 RESID 29 (K): HA 4.942 4.942 4.334 0.608 RESID 29 (K): CA 51.779 51.779 56.383 -4.604 RESID 29 (K): CB 35.096 35.096 33.716 1.380 RESID 29 (K): H 9.273 9.273 8.798 0.475 RESID 30 (T): N 123.510 123.510 117.292 6.218 RESID 30 (T): HA 5.428 5.428 5.243 0.185 RESID 30 (T): CA 59.784 59.784 61.901 -2.117 RESID 30 (T): CB 67.818 67.818 71.756 -3.938 RESID 30 (T): H 8.993 8.993 8.205 0.788 RESID 31 (L): N 128.293 128.293 123.715 4.578 RESID 31 (L): HA 5.220 5.220 4.874 0.346 RESID 31 (L): CA 50.055 50.055 53.550 -3.495 RESID 31 (L): CB 43.399 43.399 46.285 -2.886 RESID 31 (L): H 9.557 9.557 8.951 0.606 RESID 32 (V): N 126.919 126.919 122.928 3.991 RESID 32 (V): HA 4.451 4.451 4.226 0.225 RESID 32 (V): CA 59.664 59.664 61.693 -2.029 RESID 32 (V): CB 29.449 29.449 31.041 -1.591 RESID 32 (V): H 9.364 9.364 8.659 0.705 RESID 33 (L): N 133.503 133.503 129.942 3.561 RESID 33 (L): HA 4.556 4.556 4.692 -0.136 RESID 33 (L): CA 52.004 52.004 51.845 0.159 RESID 33 (L): CB 36.847 36.847 40.915 -4.068 RESID 33 (L): H 8.587 8.587 7.962 0.625 RESID 34 (P): HA 4.481 4.481 4.471 0.010 RESID 34 (P): CA 60.445 60.445 62.113 -1.668 RESID 34 (P): CB 29.565 29.565 32.329 -2.764 RESID 35 (K): N 127.420 127.420 118.455 8.965 RESID 35 (K): HA 4.366 4.366 4.452 -0.086 RESID 35 (K): CA 55.119 55.119 56.367 -1.248 RESID 35 (K): CB 30.594 30.594 32.577 -1.983 RESID 35 (K): H 8.666 8.666 8.257 0.409 RESID 36 (S): N 122.222 122.222 115.263 6.959 RESID 36 (S): HA 4.753 4.753 4.596 0.157 RESID 36 (S): CA 55.328 55.328 56.990 -1.662 RESID 36 (S): CB 61.728 61.728 63.004 -1.276 RESID 36 (S): H 8.771 8.771 8.477 0.294 RESID 37 (D): N 126.346 126.346 121.779 4.567 RESID 37 (D): HA 4.454 4.454 4.258 0.196 RESID 37 (D): CA 54.616 54.616 57.042 -2.426 RESID 37 (D): CB 37.985 37.985 39.072 -1.087 RESID 37 (D): H 8.859 8.859 8.605 0.254 RESID 38 (D): N 119.171 119.171 122.166 -2.995 RESID 38 (D): HA 4.615 4.615 4.601 0.014 RESID 38 (D): CA 50.788 50.788 54.764 -3.975 RESID 38 (D): CB 37.635 37.635 41.438 -3.803 RESID 38 (D): H 7.944 7.944 8.128 -0.184 RESID 39 (G): N 110.352 110.352 107.259 3.093 RESID 39 (G): CA 42.761 42.761 45.134 -2.373 RESID 39 (G): H 8.145 8.145 7.907 0.238 RESID 40 (S): N 120.090 120.090 114.355 5.735 RESID 40 (S): HA 4.877 4.877 5.085 -0.208 RESID 40 (S): CA 56.525 56.525 57.347 -0.822 RESID 40 (S): CB 62.245 62.245 65.842 -3.597 RESID 40 (S): H 8.344 8.344 7.744 0.600 RESID 41 (Q): N 122.551 122.551 121.513 1.038 RESID 41 (Q): HA 4.927 4.927 4.727 0.200 RESID 41 (Q): CA 53.414 53.414 54.825 -1.411 RESID 41 (Q): CB 30.314 30.314 33.390 -3.076 RESID 41 (Q): H 8.627 8.627 9.174 -0.547 RESID 42 (Q): N 131.724 131.724 120.266 11.458 RESID 42 (Q): HA 5.611 5.611 4.924 0.687 RESID 42 (Q): CA 52.072 52.072 53.936 -1.864 RESID 42 (Q): CB 30.319 30.319 32.872 -2.553 RESID 42 (Q): H 9.189 9.189 8.782 0.407 RESID 43 (T): N 122.202 122.202 117.382 4.820 RESID 43 (T): HA 5.380 5.380 5.190 0.190 RESID 43 (T): CA 58.863 58.863 61.051 -2.188 RESID 43 (T): CB 68.893 68.893 71.020 -2.127 RESID 43 (T): H 9.139 9.139 8.104 1.035 RESID 44 (Q): N 127.190 127.190 122.439 4.751 RESID 44 (Q): HA 5.634 5.634 5.214 0.420 RESID 44 (Q): CA 51.668 51.668 54.716 -3.048 RESID 44 (Q): CB 28.910 28.910 33.100 -4.190 RESID 44 (Q): H 9.760 9.760 8.623 1.137 RESID 45 (T): N 123.479 123.479 118.550 4.929 RESID 45 (T): HA 5.421 5.421 5.203 0.218 RESID 45 (T): CA 60.071 60.071 61.164 -1.093 RESID 45 (T): CB 67.541 67.541 70.892 -3.351 RESID 45 (T): H 9.518 9.518 9.147 0.371 RESID 46 (I): N 133.908 133.908 128.017 5.891 RESID 46 (I): HA 5.003 5.003 4.821 0.182 RESID 46 (I): CA 58.471 58.471 60.404 -1.933 RESID 46 (I): CB 39.945 39.945 39.746 0.199 RESID 46 (I): H 9.830 9.830 9.366 0.464 RESID 47 (T): N 124.701 124.701 124.051 0.650 RESID 47 (T): HA 6.048 6.048 4.940 1.108 RESID 47 (T): CA 58.551 58.551 62.157 -3.606 RESID 47 (T): CB 67.819 67.819 69.023 -1.204 RESID 47 (T): H 8.843 8.843 8.335 0.508 RESID 48 (Y): N 127.369 127.369 122.723 4.646 RESID 48 (Y): HA 5.278 5.278 4.977 0.301 RESID 48 (Y): CA 53.729 53.729 56.281 -2.551 RESID 48 (Y): CB 39.432 39.432 41.738 -2.306 RESID 48 (Y): H 9.638 9.638 8.081 1.557 RESID 49 (K): N 122.138 122.138 118.313 3.825 RESID 49 (K): HA 4.656 4.656 4.755 -0.099 RESID 49 (K): CA 52.972 52.972 55.999 -3.027 RESID 49 (K): CB 33.603 33.603 34.283 -0.680 RESID 49 (K): H 8.560 8.560 8.867 -0.307 RESID 50 (D): N 130.208 130.208 120.765 9.443 RESID 50 (D): HA 4.304 4.304 4.759 -0.455 RESID 50 (D): CA 54.760 54.760 54.522 0.238 RESID 50 (D): CB 37.339 37.339 42.676 -5.337 RESID 50 (D): H 9.597 9.597 8.260 1.337 RESID 51 (K): N 124.586 124.586 119.088 5.498 RESID 51 (K): HA 4.531 4.531 4.447 0.084 RESID 51 (K): CA 53.734 53.734 56.521 -2.787 RESID 51 (K): CB 30.395 30.395 34.368 -3.974 RESID 51 (K): H 8.450 8.450 8.244 0.206 RESID 52 (T): N 120.044 120.044 113.385 6.659 RESID 52 (T): HA 4.717 4.717 4.446 0.271 RESID 52 (T): CA 59.313 59.313 60.089 -0.776 RESID 52 (T): CB 68.815 68.815 70.235 -1.420 RESID 52 (T): H 8.658 8.658 7.605 1.053 RESID 53 (F): N 128.987 128.987 122.271 6.716 RESID 53 (F): HA 4.283 4.283 4.544 -0.261 RESID 53 (F): CA 57.989 57.989 58.734 -0.745 RESID 53 (F): CB 38.311 38.311 37.990 0.321 RESID 53 (F): H 9.218 9.218 8.680 0.538 RESID 54 (L): N 124.874 124.874 125.442 -0.568 RESID 54 (L): HA 4.929 4.929 4.365 0.564 RESID 54 (L): CA 54.241 54.241 55.944 -1.703 RESID 54 (L): CB 40.517 40.517 41.961 -1.444 RESID 54 (L): H 9.391 9.391 8.248 1.143 RESID 55 (S): N 115.516 115.516 110.233 5.283 RESID 55 (S): HA 5.194 5.194 5.538 -0.344 RESID 55 (S): CA 55.818 55.818 57.736 -1.919 RESID 55 (S): CB 63.474 63.474 67.060 -3.586 RESID 55 (S): H 8.736 8.736 7.777 0.959 RESID 56 (L): N 124.352 124.352 122.706 1.646 RESID 56 (L): HA 5.543 5.543 5.608 -0.065 RESID 56 (L): CA 51.637 51.637 53.540 -1.903 RESID 56 (L): CB 45.513 45.513 47.006 -1.493 RESID 56 (L): H 8.328 8.328 8.942 -0.614 RESID 57 (A): N 131.450 131.450 126.188 5.262 RESID 57 (A): HA 5.505 5.505 5.172 0.333 RESID 57 (A): CA 48.202 48.202 50.441 -2.239 RESID 57 (A): CB 18.964 18.964 22.814 -3.850 RESID 57 (A): H 9.208 9.208 9.182 0.026 RESID 58 (I): N 126.248 126.248 120.298 5.950 RESID 58 (I): HA 4.784 4.784 4.788 -0.004 RESID 58 (I): CA 58.247 58.247 60.565 -2.318 RESID 58 (I): CB 38.045 38.045 41.130 -3.085 RESID 58 (I): H 9.597 9.597 8.859 0.738 RESID 59 (Q): N 132.065 132.065 126.250 5.815 RESID 59 (Q): HA 5.247 5.247 4.549 0.698 RESID 59 (Q): CA 52.164 52.164 55.963 -3.799 RESID 59 (Q): CB 29.661 29.661 30.403 -0.742 RESID 59 (Q): H 9.389 9.389 8.610 0.779 RESID 60 (Q): N 130.314 130.314 118.948 11.366 RESID 60 (Q): HA 5.209 5.209 5.107 0.102 RESID 60 (Q): CA 52.021 52.021 54.573 -2.552 RESID 60 (Q): CB 29.476 29.476 33.742 -4.266 RESID 60 (Q): H 9.471 9.471 8.872 0.599 RESID 61 (K): N 131.044 131.044 123.365 7.679 RESID 61 (K): HA 5.415 5.415 5.206 0.209 RESID 61 (K): CA 53.120 53.120 56.226 -3.106 RESID 61 (K): CB 32.417 32.417 36.482 -4.065 RESID 61 (K): H 8.893 8.893 8.976 -0.083 RESID 62 (R): N 125.397 125.397 121.226 4.171 RESID 62 (R): HA 5.003 5.003 5.099 -0.096 RESID 62 (R): CA 51.091 51.091 53.877 -2.786 RESID 62 (R): CB 29.878 29.878 31.623 -1.745 RESID 62 (R): H 9.120 9.120 8.325 0.795 RESID 63 (P): HA 4.975 4.975 4.757 0.218 RESID 63 (P): CA 59.497 59.497 62.705 -3.208 RESID 63 (P): CB 29.884 29.884 32.164 -2.280 RESID 64 (V): N 121.305 121.305 118.523 2.782 RESID 64 (V): HA 4.024 4.024 4.175 -0.151 RESID 64 (V): CA 59.677 59.677 61.303 -1.627 RESID 64 (V): CB 30.365 30.365 32.703 -2.338 RESID 64 (V): H 7.520 7.520 8.280 -0.760 RESID 65 (S): N 123.215 123.215 113.288 9.927 RESID 65 (S): HA 4.521 4.521 4.627 -0.106 RESID 65 (S): CA 54.897 54.897 56.592 -1.695 RESID 65 (S): CB 62.564 62.564 64.840 -2.276 RESID 65 (S): H 8.080 8.080 7.814 0.266 RESID 66 (D): N 123.802 123.802 122.713 1.089 RESID 66 (D): HA 4.429 4.429 4.718 -0.289 RESID 66 (D): CA 55.378 55.378 56.639 -1.260 RESID 66 (D): CB 38.038 38.038 41.024 -2.986 RESID 66 (D): H 8.900 8.900 8.637 0.263 RESID 67 (E): N 121.943 121.943 121.010 0.933 RESID 67 (E): HA 4.189 4.189 4.127 0.062 RESID 67 (E): CA 57.440 57.440 59.149 -1.709 RESID 67 (E): CB 26.785 26.785 29.493 -2.708 RESID 67 (E): H 8.717 8.717 8.844 -0.127 RESID 68 (L): N 125.458 125.458 116.646 8.812 RESID 68 (L): HA 4.343 4.343 4.407 -0.064 RESID 68 (L): CA 54.472 54.472 55.087 -0.615 RESID 68 (L): CB 39.404 39.404 41.502 -2.098 RESID 68 (L): H 7.820 7.820 7.771 0.049 RESID 69 (K): N 123.868 123.868 120.849 3.019 RESID 69 (K): HA 4.006 4.006 4.113 -0.107 RESID 69 (K): CA 57.617 57.617 59.615 -1.998 RESID 69 (K): CB 30.037 30.037 32.369 -2.332 RESID 69 (K): H 8.690 8.690 7.402 1.288 RESID 70 (T): N 117.109 117.109 117.279 -0.170 RESID 70 (T): HA 4.088 4.088 3.967 0.121 RESID 70 (T): CA 63.879 63.879 66.391 -2.512 RESID 70 (T): CB 66.383 66.383 68.987 -2.604 RESID 70 (T): H 7.935 7.935 8.201 -0.266 RESID 71 (Y): N 127.006 127.006 122.074 4.932 RESID 71 (Y): HA 4.205 4.205 4.194 0.011 RESID 71 (Y): CA 60.225 60.225 61.819 -1.593 RESID 71 (Y): CB 36.545 36.545 38.465 -1.920 RESID 71 (Y): H 7.683 7.683 7.923 -0.240 RESID 72 (I): N 125.064 125.064 119.481 5.583 RESID 72 (I): HA 3.679 3.679 3.736 -0.057 RESID 72 (I): CA 62.895 62.895 64.608 -1.713 RESID 72 (I): CB 36.276 36.276 37.762 -1.486 RESID 72 (I): H 9.083 9.083 7.789 1.294 RESID 73 (D): N 124.900 124.900 118.662 6.238 RESID 73 (D): HA 4.389 4.389 4.433 -0.044 RESID 73 (D): CA 55.038 55.038 56.717 -1.679 RESID 73 (D): CB 38.107 38.107 40.867 -2.760 RESID 73 (D): H 8.751 8.751 7.879 0.872 RESID 74 (Q): N 117.025 117.025 116.131 0.894 RESID 74 (Q): HA 4.138 4.138 4.266 -0.128 RESID 74 (Q): CA 54.810 54.810 57.095 -2.285 RESID 74 (Q): CB 27.564 27.564 30.791 -3.228 RESID 74 (Q): H 7.447 7.447 7.618 -0.171 RESID 75 (H): N 116.494 116.494 116.928 -0.434 RESID 75 (H): HA 4.716 4.716 4.614 0.102 RESID 75 (H): CA 54.066 54.066 56.795 -2.729 RESID 75 (H): CB 28.302 28.302 32.580 -4.278 RESID 75 (H): H 8.402 8.402 7.943 0.459 RESID 76 (G): N 112.564 112.564 104.839 7.725 RESID 76 (G): CA 41.896 41.896 44.651 -2.755 RESID 76 (G): H 9.091 9.091 7.736 1.355 RESID 77 (V): N 124.763 124.763 120.866 3.897 RESID 77 (V): HA 3.565 3.565 3.866 -0.301 RESID 77 (V): CA 64.951 64.951 65.067 -0.116 RESID 77 (V): CB 29.838 29.838 32.463 -2.625 RESID 77 (V): H 8.927 8.927 8.565 0.362 RESID 78 (E): N 124.388 124.388 118.449 5.939 RESID 78 (E): HA 4.148 4.148 4.103 0.045 RESID 78 (E): CA 58.316 58.316 59.544 -1.228 RESID 78 (E): CB 26.459 26.459 29.333 -2.874 RESID 78 (E): H 8.781 8.781 8.344 0.437 RESID 79 (E): N 121.887 121.887 117.254 4.633 RESID 79 (E): HA 4.188 4.188 4.153 0.035 RESID 79 (E): CA 56.545 56.545 59.471 -2.926 RESID 79 (E): CB 27.033 27.033 29.089 -2.056 RESID 79 (E): H 9.231 9.231 8.609 0.622 RESID 80 (T): N 120.781 120.781 114.958 5.823 RESID 80 (T): HA 4.059 4.059 3.953 0.106 RESID 80 (T): CA 65.487 65.487 66.439 -0.952 RESID 80 (T): CB 64.369 64.369 68.164 -3.795 RESID 80 (T): H 7.858 7.858 7.755 0.103 RESID 81 (Q): N 125.303 125.303 122.027 3.276 RESID 81 (Q): HA 4.044 4.044 3.937 0.107 RESID 81 (Q): CA 56.969 56.969 59.405 -2.436 RESID 81 (Q): CB 26.077 26.077 28.195 -2.118 RESID 81 (Q): H 8.765 8.765 7.921 0.844 RESID 82 (K): N 120.458 120.458 118.915 1.543 RESID 82 (K): HA 4.089 4.089 3.934 0.155 RESID 82 (K): CA 57.312 57.312 58.809 -1.497 RESID 82 (K): CB 30.154 30.154 31.840 -1.686 RESID 82 (K): H 7.521 7.521 7.357 0.164 RESID 83 (A): N 125.234 125.234 122.367 2.867 RESID 83 (A): HA 4.217 4.217 3.932 0.285 RESID 83 (A): CA 52.442 52.442 54.781 -2.339 RESID 83 (A): CB 15.287 15.287 18.032 -2.745 RESID 83 (A): H 7.782 7.782 7.824 -0.042 RESID 84 (L): N 123.348 123.348 117.542 5.806 RESID 84 (L): HA 4.058 4.058 3.949 0.109 RESID 84 (L): CA 55.499 55.499 58.042 -2.543 RESID 84 (L): CB 39.308 39.308 41.605 -2.297 RESID 84 (L): H 8.590 8.590 7.786 0.804 RESID 85 (L): N 122.872 122.872 117.657 5.215 RESID 85 (L): HA 4.170 4.170 4.113 0.057 RESID 85 (L): CA 55.396 55.396 56.769 -1.373 RESID 85 (L): CB 38.741 38.741 41.419 -2.678 RESID 85 (L): H 7.892 7.892 7.468 0.424 RESID 86 (E): N 122.713 122.713 119.904 2.809 RESID 86 (E): HA 4.085 4.085 4.054 0.031 RESID 86 (E): CA 56.745 56.745 58.836 -2.091 RESID 86 (E): CB 26.903 26.903 29.549 -2.646 RESID 86 (E): H 8.124 8.124 8.560 -0.436 RESID 87 (A): N 123.163 123.163 119.610 3.553 RESID 87 (A): HA 4.141 4.141 4.206 -0.065 RESID 87 (A): CA 52.268 52.268 53.804 -1.536 RESID 87 (A): CB 15.632 15.632 18.718 -3.086 RESID 87 (A): H 7.765 7.765 7.536 0.229 RESID 88 (E): N 121.945 121.945 118.032 3.913 RESID 88 (E): HA 4.084 4.084 4.276 -0.192 RESID 88 (E): CA 56.935 56.935 57.726 -0.791 RESID 88 (E): CB 28.027 28.027 30.354 -2.327 RESID 88 (E): H 7.846 7.846 8.006 -0.160 RESID 89 (E): N 117.978 117.978 120.144 -2.166 RESID 89 (E): HA 4.093 4.093 4.091 0.002 RESID 89 (E): CA 55.214 55.214 58.671 -3.457 RESID 89 (E): CB 27.407 27.407 29.230 -1.823 RESID 89 (E): H 7.634 7.634 7.758 -0.124 RESID 90 (K): N 117.519 117.519 116.140 1.379 RESID 90 (K): HA 4.431 4.431 4.360 0.071 RESID 90 (K): CA 53.018 53.018 55.894 -2.876 RESID 90 (K): CB 31.031 31.031 32.345 -1.314 RESID 90 (K): H 7.247 7.247 7.777 -0.530 RESID 91 (D): N 124.888 124.888 122.270 2.618 RESID 91 (D): HA 4.683 4.683 4.685 -0.002 RESID 91 (D): CA 51.199 51.199 53.881 -2.682 RESID 91 (D): CB 39.581 39.581 42.405 -2.824 RESID 91 (D): H 7.370 7.370 7.569 -0.199 RESID 92 (K): N 129.311 129.311 127.207 2.104 RESID 92 (K): HA 4.013 4.013 3.969 0.044 RESID 92 (K): CA 57.216 57.216 59.366 -2.150 RESID 92 (K): CB 30.015 30.015 32.530 -2.515 RESID 92 (K): H 8.795 8.795 8.881 -0.086 RESID 93 (S): N 118.112 118.112 113.948 4.164 RESID 93 (S): HA 4.439 4.439 4.485 -0.046 RESID 93 (S): CA 58.945 58.945 60.468 -1.523 RESID 93 (S): CB 60.278 60.278 63.364 -3.086 RESID 93 (S): H 8.488 8.488 8.182 0.306 RESID 94 (I): N 128.950 128.950 121.552 7.398 RESID 94 (I): HA 3.482 3.482 3.739 -0.257 RESID 94 (I): CA 62.349 62.349 63.607 -1.258 RESID 94 (I): CB 34.753 34.753 38.645 -3.892 RESID 94 (I): H 7.722 7.722 7.607 0.115 RESID 95 (I): N 123.598 123.598 120.965 2.633 RESID 95 (I): HA 3.595 3.595 3.533 0.062 RESID 95 (I): CA 62.747 62.747 65.921 -3.175 RESID 95 (I): CB 35.972 35.972 37.673 -1.701 RESID 95 (I): H 8.378 8.378 8.490 -0.112 RESID 96 (E): N 118.317 118.317 117.413 0.904 RESID 96 (E): HA 3.984 3.984 4.038 -0.054 RESID 96 (E): CA 56.495 56.495 58.742 -2.247 RESID 96 (E): CB 27.173 27.173 29.368 -2.195 RESID 96 (E): H 7.680 7.680 7.658 0.022 RESID 97 (A): N 124.797 124.797 123.337 1.460 RESID 97 (A): HA 3.825 3.825 3.835 -0.010 RESID 97 (A): CA 52.297 52.297 54.146 -1.849 RESID 97 (A): CB 14.989 14.989 17.390 -2.401 RESID 97 (A): H 7.383 7.383 7.261 0.122 RESID 98 (R): N 115.469 115.469 114.993 0.476 RESID 98 (R): HA 4.306 4.306 4.327 -0.021 RESID 98 (R): CA 56.490 56.490 57.716 -1.226 RESID 98 (R): CB 28.238 28.238 29.548 -1.310 RESID 98 (R): H 8.229 8.229 8.105 0.124 RESID 99 (K): N 120.219 120.219 117.087 3.132 RESID 99 (K): HA 4.258 4.258 4.236 0.022 RESID 99 (K): CA 55.241 55.241 56.784 -1.543 RESID 99 (K): CB 30.496 30.496 33.183 -2.687 RESID 99 (K): H 7.270 7.270 7.398 -0.128 RESID 100 (L): N 123.800 123.800 120.219 3.581 RESID 100 (L): HA 4.341 4.341 4.295 0.046 RESID 100 (L): CA 52.079 52.079 54.634 -2.555 RESID 100 (L): CB 39.131 39.131 42.395 -3.264 RESID 100 (L): H 7.837 7.837 7.604 0.233 RESID 101 (A): N 130.512 130.512 125.130 5.382 RESID 101 (A): HA 4.376 4.376 4.414 -0.038 RESID 101 (A): CA 50.404 50.404 53.242 -2.838 RESID 101 (A): CB 15.796 15.796 18.752 -2.956 RESID 101 (A): H 8.213 8.213 8.981 -0.768 RESID 102 (G): N 110.659 110.659 105.134 5.525 RESID 102 (G): CA 43.893 43.893 44.763 -0.870 RESID 102 (G): H 8.738 8.738 8.190 0.548 RESID 103 (F): N 123.097 123.097 121.627 1.470 RESID 103 (F): HA 5.220 5.220 5.641 -0.421 RESID 103 (F): CA 53.768 53.768 56.323 -2.555 RESID 103 (F): CB 40.574 40.574 43.057 -2.483 RESID 103 (F): H 7.514 7.514 7.417 0.097 RESID 104 (K): N 130.652 130.652 123.701 6.951 RESID 104 (K): HA 4.120 4.120 4.257 -0.137 RESID 104 (K): CA 52.979 52.979 54.684 -1.705 RESID 104 (K): CB 34.237 34.237 36.293 -2.056 RESID 104 (K): H 7.473 7.473 7.865 -0.392 RESID 105 (L): N 127.372 127.372 124.118 3.254 RESID 105 (L): HA 4.996 4.996 5.015 -0.019 RESID 105 (L): CA 51.736 51.736 53.582 -1.846 RESID 105 (L): CB 43.964 43.964 45.000 -1.036 RESID 105 (L): H 8.393 8.393 8.201 0.192 RESID 106 (E): N 129.358 129.358 124.405 4.953 RESID 106 (E): HA 4.844 4.844 4.625 0.219 RESID 106 (E): CA 52.790 52.790 55.026 -2.236 RESID 106 (E): CB 31.628 31.628 33.772 -2.144 RESID 106 (E): H 8.849 8.849 9.190 -0.341 RESID 107 (T): N 131.118 131.118 115.710 15.408 RESID 107 (T): HA 5.110 5.110 5.057 0.053 RESID 107 (T): CA 59.832 59.832 61.276 -1.444 RESID 107 (T): CB 66.671 66.671 71.239 -4.568 RESID 107 (T): H 9.433 9.433 8.249 1.184 RESID 108 (K): N 129.114 129.114 125.044 4.070 RESID 108 (K): HA 4.824 4.824 4.654 0.170 RESID 108 (K): CA 52.194 52.194 54.866 -2.672 RESID 108 (K): CB 34.388 34.388 36.333 -1.945 RESID 108 (K): H 9.410 9.410 9.257 0.153 RESID 109 (L): N 129.323 129.323 126.326 2.997 RESID 109 (L): HA 4.704 4.704 4.434 0.270 RESID 109 (L): CA 52.108 52.108 55.139 -3.031 RESID 109 (L): CB 39.655 39.655 42.750 -3.095 RESID 109 (L): H 8.862 8.862 8.687 0.175 RESID 110 (L): N 129.123 129.123 126.501 2.622 RESID 110 (L): HA 4.223 4.223 4.569 -0.346 RESID 110 (L): CA 53.782 53.782 55.379 -1.597 RESID 110 (L): CB 40.661 40.661 42.853 -2.192 RESID 110 (L): H 8.373 8.373 8.645 -0.272 RESID 111 (S): N 114.587 114.587 112.257 2.330 RESID 111 (S): HA 4.557 4.557 4.607 -0.050 RESID 111 (S): CA 53.889 53.889 57.356 -3.467 RESID 111 (S): CB 61.830 61.830 65.326 -3.496 RESID 111 (S): H 8.400 8.400 7.624 0.776 RESID 112 (A): N 118.269 118.269 124.041 -5.772 RESID 112 (A): HA 4.309 4.309 4.215 0.094 RESID 112 (A): CA 51.214 51.214 54.727 -3.513 RESID 112 (A): CB 16.588 16.588 18.658 -2.070 RESID 112 (A): H 8.556 8.556 8.620 -0.064 RESID 113 (T): N 102.878 102.878 103.663 -0.785 RESID 113 (T): HA 4.662 4.662 4.370 0.292 RESID 113 (T): CA 58.689 58.689 61.653 -2.964 RESID 113 (T): CB 67.905 67.905 69.293 -1.388 RESID 113 (T): H 8.065 8.065 7.852 0.213 RESID 114 (E): N 126.514 126.514 120.737 5.777 RESID 114 (E): HA 5.014 5.014 5.123 -0.109 RESID 114 (E): CA 54.007 54.007 55.406 -1.399 RESID 114 (E): CB 32.913 32.913 34.525 -1.612 RESID 114 (E): H 7.357 7.357 7.658 -0.301 RESID 115 (L): N 128.058 128.058 118.767 9.291 RESID 115 (L): HA 4.922 4.922 5.265 -0.343 RESID 115 (L): CA 51.324 51.324 52.812 -1.488 RESID 115 (L): CB 44.139 44.139 46.474 -2.335 RESID 115 (L): H 8.930 8.930 8.741 0.189 RESID 116 (Q): N 126.540 126.540 118.526 8.014 RESID 116 (Q): HA 5.715 5.715 5.203 0.512 RESID 116 (Q): CA 51.700 51.700 54.762 -3.062 RESID 116 (Q): CB 32.292 32.292 33.562 -1.270 RESID 116 (Q): H 9.221 9.221 9.134 0.087 RESID 117 (T): N 125.213 125.213 120.776 4.437 RESID 117 (T): HA 5.353 5.353 5.381 -0.028 RESID 117 (T): CA 58.926 58.926 61.039 -2.113 RESID 117 (T): CB 68.948 68.948 72.489 -3.541 RESID 117 (T): H 9.030 9.030 8.904 0.126 RESID 118 (T): N 127.799 127.799 117.488 10.311 RESID 118 (T): HA 5.527 5.527 5.014 0.513 RESID 118 (T): CA 59.201 59.201 61.765 -2.564 RESID 118 (T): CB 67.721 67.721 72.411 -4.690 RESID 118 (T): H 9.459 9.459 8.785 0.674 RESID 119 (T): N 129.258 129.258 120.443 8.815 RESID 119 (T): HA 4.885 4.885 4.768 0.117 RESID 119 (T): CA 58.463 58.463 60.953 -2.490 RESID 119 (T): CB 67.459 67.459 71.196 -3.737 RESID 119 (T): H 9.147 9.147 8.718 0.429 RESID 120 (S): N 123.389 123.389 117.911 5.478 RESID 120 (S): HA 5.328 5.328 4.834 0.494 RESID 120 (S): CA 54.386 54.386 56.024 -1.638 RESID 120 (S): CB 63.031 63.031 64.929 -1.898 RESID 120 (S): H 8.786 8.786 8.408 0.378 RESID 121 (F): N 121.245 121.245 122.717 -1.472 RESID 121 (F): HA 5.112 5.112 5.061 0.050 RESID 121 (F): CA 53.192 53.192 55.371 -2.179 RESID 121 (F): CB 40.265 40.265 39.545 0.720 RESID 121 (F): H 8.831 8.831 9.206 -0.375 RESID 122 (D): N 124.765 124.765 126.216 -1.451 RESID 122 (D): HA 4.840 4.840 4.754 0.086 RESID 122 (D): CA 49.837 49.837 54.401 -4.564 RESID 122 (D): CB 38.485 38.485 39.939 -1.454 RESID 122 (D): H 8.819 8.819 8.910 -0.091 RESID 123 (F): N 124.303 124.303 123.509 0.794 RESID 123 (F): HA 4.674 4.674 4.115 0.559 RESID 123 (F): CA 57.798 57.798 61.971 -4.173 RESID 123 (F): CB 35.540 35.540 39.035 -3.495 RESID 123 (F): H 8.262 8.262 8.434 -0.172 RESID 124 (Q): N 120.792 120.792 118.267 2.525 RESID 124 (Q): HA 4.434 4.434 4.167 0.267 RESID 124 (Q): CA 56.083 56.083 58.777 -2.694 RESID 124 (Q): CB 27.129 27.129 28.916 -1.787 RESID 124 (Q): H 8.954 8.954 8.106 0.848 RESID 125 (V): N 114.091 114.091 114.894 -0.803 RESID 125 (V): HA 4.409 4.409 4.288 0.121 RESID 125 (V): CA 59.298 59.298 60.980 -1.682 RESID 125 (V): CB 32.572 32.572 33.418 -0.846 RESID 125 (V): H 7.026 7.026 7.970 -0.944 RESID 126 (L): N 125.158 125.158 122.930 2.228 RESID 126 (L): HA 4.475 4.475 4.527 -0.052 RESID 126 (L): CA 53.175 53.175 54.466 -1.291 RESID 126 (L): CB 42.054 42.054 43.241 -1.187 RESID 126 (L): H 8.106 8.106 7.459 0.647 RESID 127 (D): N 130.026 130.026 129.011 1.015 RESID 127 (D): HA 4.841 4.841 4.731 0.110 RESID 127 (D): CA 50.198 50.198 53.489 -3.291 RESID 127 (D): CB 37.689 37.689 39.222 -1.533 RESID 127 (D): H 9.129 9.129 9.000 0.129 RESID 128 (V): N 128.833 128.833 123.228 5.605 RESID 128 (V): HA 3.524 3.524 3.555 -0.031 RESID 128 (V): CA 63.668 63.668 66.466 -2.798 RESID 128 (V): CB 29.495 29.495 31.776 -2.280 RESID 128 (V): H 8.288 8.288 7.844 0.444 RESID 129 (K): N 123.914 123.914 118.931 4.983 RESID 129 (K): HA 4.043 4.043 4.026 0.017 RESID 129 (K): CA 56.789 56.789 58.837 -2.048 RESID 129 (K): CB 28.937 28.937 31.831 -2.894 RESID 129 (K): H 8.226 8.226 8.161 0.065 RESID 130 (K): N 121.888 121.888 117.116 4.772 RESID 130 (K): HA 4.085 4.085 4.240 -0.155 RESID 130 (K): CA 56.146 56.146 57.450 -1.304 RESID 130 (K): CB 30.340 30.340 32.967 -2.627 RESID 130 (K): H 7.590 7.590 7.779 -0.189 RESID 131 (A): N 123.088 123.088 122.431 0.657 RESID 131 (A): HA 3.927 3.927 4.172 -0.245 RESID 131 (A): CA 52.402 52.402 54.825 -2.423 RESID 131 (A): CB 16.447 16.447 18.386 -1.939 RESID 131 (A): H 8.506 8.506 8.381 0.125 RESID 132 (S): N 110.456 110.456 111.218 -0.762 RESID 132 (S): HA 4.117 4.117 4.209 -0.092 RESID 132 (S): CA 58.289 58.289 59.690 -1.401 RESID 132 (S): CB 61.034 61.034 63.362 -2.328 RESID 132 (S): H 7.986 7.986 7.760 0.226 RESID 133 (Q): N 119.034 119.034 118.402 0.632 RESID 133 (Q): HA 4.402 4.402 4.605 -0.203 RESID 133 (Q): CA 52.525 52.525 54.459 -1.934 RESID 133 (Q): CB 27.234 27.234 29.332 -2.098 RESID 133 (Q): H 7.233 7.233 7.476 -0.243 RESID 134 (L): N 123.291 123.291 120.199 3.092 RESID 134 (L): HA 4.393 4.393 4.576 -0.183 RESID 134 (L): CA 52.316 52.316 53.415 -1.099 RESID 134 (L): CB 38.847 38.847 43.254 -4.407 RESID 134 (L): H 7.411 7.411 7.186 0.225 RESID 135 (E): N 128.446 128.446 121.211 7.235 RESID 135 (E): HA 3.946 3.946 3.972 -0.026 RESID 135 (E): CA 57.384 57.384 59.633 -2.248 RESID 135 (E): CB 27.296 27.296 29.994 -2.698 RESID 135 (E): H 8.986 8.986 9.225 -0.239 RESID 136 (H): N 117.593 117.593 118.971 -1.378 RESID 136 (H): HA 4.383 4.383 4.345 0.038 RESID 136 (H): CA 56.685 56.685 58.624 -1.940 RESID 136 (H): CB 28.413 28.413 29.772 -1.359 RESID 136 (H): H 9.226 9.226 8.080 1.146 RESID 137 (L): N 115.463 115.463 113.674 1.789 RESID 137 (L): HA 4.507 4.507 4.516 -0.009 RESID 137 (L): CA 51.948 51.948 54.649 -2.701 RESID 137 (L): CB 39.807 39.807 42.135 -2.328 RESID 137 (L): H 7.090 7.090 8.214 -1.124 RESID 138 (K): N 124.686 124.686 121.809 2.877 RESID 138 (K): HA 4.169 4.169 4.039 0.130 RESID 138 (K): CA 57.158 57.158 58.399 -1.241 RESID 138 (K): CB 30.088 30.088 32.330 -2.242 RESID 138 (K): H 7.698 7.698 7.750 -0.052 RESID 139 (N): N 118.077 118.077 114.988 3.089 RESID 139 (N): HA 4.673 4.673 4.623 0.050 RESID 139 (N): CA 51.782 51.782 53.696 -1.914 RESID 139 (N): CB 35.817 35.817 38.162 -2.345 RESID 139 (N): H 8.485 8.485 7.905 0.580 RESID 140 (I): N 120.880 120.880 119.807 1.073 RESID 140 (I): HA 4.030 4.030 4.302 -0.272 RESID 140 (I): CA 59.566 59.566 60.571 -1.005 RESID 140 (I): CB 35.774 35.774 39.468 -3.694 RESID 140 (I): H 7.549 7.549 7.269 0.280 RESID 141 (G): N 110.676 110.676 114.383 -3.707 RESID 141 (G): CA 44.664 44.664 44.791 -0.127 RESID 141 (G): H 7.663 7.663 8.722 -1.059 RESID 142 (L): N 123.857 123.857 121.949 1.908 RESID 142 (L): HA 3.693 3.693 3.855 -0.162 RESID 142 (L): CA 55.193 55.193 57.070 -1.877 RESID 142 (L): CB 40.609 40.609 42.029 -1.420 RESID 142 (L): H 8.496 8.496 7.380 1.116 RESID 143 (E): N 118.407 118.407 120.139 -1.732 RESID 143 (E): HA 3.786 3.786 3.960 -0.174 RESID 143 (E): CA 57.222 57.222 59.763 -2.541 RESID 143 (E): CB 26.513 26.513 29.034 -2.521 RESID 143 (E): H 8.672 8.672 8.498 0.174 RESID 144 (N): N 118.477 118.477 117.475 1.002 RESID 144 (N): HA 4.442 4.442 4.448 -0.006 RESID 144 (N): CA 52.712 52.712 54.849 -2.137 RESID 144 (N): CB 35.955 35.955 38.191 -2.236 RESID 144 (N): H 7.656 7.656 8.366 -0.710 RESID 145 (L): N 125.354 125.354 121.070 4.284 RESID 145 (L): HA 3.797 3.797 4.000 -0.203 RESID 145 (L): CA 56.323 56.323 57.298 -0.975 RESID 145 (L): CB 39.573 39.573 42.042 -2.469 RESID 145 (L): H 7.758 7.758 7.293 0.465 RESID 146 (L): N 116.372 116.372 116.647 -0.275 RESID 146 (L): HA 3.876 3.876 3.778 0.098 RESID 146 (L): CA 53.243 53.243 55.928 -2.685 RESID 146 (L): CB 38.897 38.897 41.491 -2.594 RESID 146 (L): H 7.242 7.242 7.320 -0.078 RESID 147 (K): N 120.054 120.054 117.630 2.424 RESID 147 (K): HA 4.312 4.312 4.312 0.000 RESID 147 (K): CA 54.623 54.623 55.966 -1.343 RESID 147 (K): CB 30.260 30.260 32.017 -1.757 RESID 147 (K): H 7.185 7.185 7.738 -0.553 RESID 148 (N): N 119.498 119.498 117.663 1.835 RESID 148 (N): HA 4.962 4.962 4.901 0.061 RESID 148 (N): CA 49.774 49.774 51.536 -1.762 RESID 148 (N): CB 39.486 39.486 40.152 -0.666 RESID 148 (N): H 7.698 7.698 7.624 0.074 RESID 149 (E): N 122.834 122.834 118.429 4.405 RESID 149 (E): HA 4.601 4.601 4.339 0.262 RESID 149 (E): CA 52.219 52.219 55.111 -2.892 RESID 149 (E): CB 26.810 26.810 29.520 -2.710 RESID 149 (E): H 8.767 8.767 8.635 0.132 RESID 150 (P): HA 3.608 3.608 3.087 0.521 RESID 150 (P): CA 63.242 63.242 64.507 -1.265 RESID 150 (P): CB 28.095 28.095 31.146 -3.051 RESID 151 (S): N 112.839 112.839 110.644 2.195 RESID 151 (S): HA 3.835 3.835 4.257 -0.422 RESID 151 (S): CA 59.270 59.270 59.098 0.172 RESID 151 (S): CB 59.451 59.451 62.839 -3.388 RESID 151 (S): H 8.519 8.519 8.330 0.189 RESID 152 (K): N 126.710 126.710 124.297 2.413 RESID 152 (K): HA 4.248 4.248 3.984 0.264 RESID 152 (K): CA 55.765 55.765 59.289 -3.524 RESID 152 (K): CB 30.257 30.257 32.219 -1.962 RESID 152 (K): H 7.006 7.006 8.279 -1.273 RESID 153 (Y): N 123.239 123.239 115.176 8.063 RESID 153 (Y): HA 4.258 4.258 4.589 -0.331 RESID 153 (Y): CA 59.309 59.309 57.245 2.064 RESID 153 (Y): CB 36.334 36.334 37.931 -1.597 RESID 153 (Y): H 8.058 8.058 7.992 0.066 RESID 154 (I): N 120.253 120.253 122.101 -1.848 RESID 154 (I): HA 3.373 3.373 3.222 0.151 RESID 154 (I): CA 63.114 63.114 65.315 -2.201 RESID 154 (I): CB 35.948 35.948 37.377 -1.429 RESID 154 (I): H 8.193 8.193 7.667 0.526 RESID 155 (S): N 117.178 117.178 114.630 2.548 RESID 155 (S): HA 4.091 4.091 4.094 -0.003 RESID 155 (S): CA 59.961 59.961 61.671 -1.710 RESID 155 (S): CB 60.148 60.148 62.501 -2.353 RESID 155 (S): H 8.020 8.020 7.796 0.224 RESID 156 (D): N 125.479 125.479 121.805 3.674 RESID 156 (D): HA 4.427 4.427 4.346 0.081 RESID 156 (D): CA 54.760 54.760 57.204 -2.444 RESID 156 (D): CB 37.873 37.873 40.962 -3.089 RESID 156 (D): H 8.638 8.638 7.779 0.859 RESID 157 (R): N 121.542 121.542 119.784 1.758 RESID 157 (R): HA 4.111 4.111 4.004 0.107 RESID 157 (R): CA 55.928 55.928 59.046 -3.118 RESID 157 (R): CB 27.816 27.816 29.870 -2.054 RESID 157 (R): H 7.888 7.888 7.631 0.257 RESID 158 (L): N 124.257 124.257 119.043 5.214 RESID 158 (L): HA 4.271 4.271 4.310 -0.039 RESID 158 (L): CA 55.213 55.213 57.692 -2.479 RESID 158 (L): CB 38.945 38.945 41.258 -2.313 RESID 158 (L): H 8.442 8.442 7.620 0.822 RESID 159 (A): N 124.146 124.146 121.347 2.799 RESID 159 (A): HA 4.332 4.332 4.100 0.232 RESID 159 (A): CA 51.432 51.432 54.607 -3.175 RESID 159 (A): CB 15.907 15.907 18.869 -2.962 RESID 159 (A): H 8.086 8.086 8.256 -0.170 RESID 160 (N): N 118.093 118.093 116.369 1.724 RESID 160 (N): HA 4.992 4.992 4.743 0.249 RESID 160 (N): CA 50.577 50.577 52.551 -1.974 RESID 160 (N): CB 37.733 37.733 37.602 0.132 RESID 160 (N): H 7.445 7.445 8.008 -0.563 RESID 161 (G): N 108.365 108.365 106.310 2.055 RESID 161 (G): CA 43.646 43.646 45.538 -1.892 RESID 161 (G): H 7.743 7.743 7.680 0.063 RESID 162 (A): N 123.928 123.928 122.413 1.515 RESID 162 (A): HA 4.873 4.873 5.090 -0.217 RESID 162 (A): CA 49.526 49.526 51.094 -1.568 RESID 162 (A): CB 18.060 18.060 21.816 -3.756 RESID 162 (A): H 8.035 8.035 7.608 0.427 RESID 163 (T): N 113.286 113.286 111.486 1.800 RESID 163 (T): HA 4.703 4.703 4.697 0.007 RESID 163 (T): CA 57.791 57.791 60.547 -2.756 RESID 163 (T): CB 68.974 68.974 71.398 -2.424 RESID 163 (T): H 8.451 8.451 8.807 -0.356 RESID 164 (E): N 125.905 125.905 119.931 5.974 RESID 164 (E): HA 5.060 5.060 4.891 0.169 RESID 164 (E): CA 53.585 53.585 54.411 -0.826 RESID 164 (E): CB 29.211 29.211 32.306 -3.095 RESID 164 (E): H 8.716 8.716 8.468 0.248 N HA C CA CB H RESID 3 (A): 3.671 0.091 ----- -1.261 -3.476 0.250 RESID 4 (T): -3.809 0.045 ----- -3.718 -0.437 -0.263 RESID 5 (K): -0.018 0.098 ----- -2.185 -3.018 -0.063 RESID 6 (T): 4.464 -0.158 ----- -2.500 -2.755 -0.242 RESID 7 (E): 5.001 -0.544 ----- -1.845 -4.439 -0.200 RESID 8 (K): 4.224 ----- ----- -1.752 -3.100 0.067 RESID 9 (D): 4.092 -0.508 ----- -0.895 -4.778 -0.693 RESID 10 (T): 2.932 0.026 ----- -2.254 -2.092 0.044 RESID 11 (L): 3.629 -0.253 ----- -2.761 -3.338 -0.980 RESID 12 (Q): 4.315 -0.351 ----- -1.807 -4.976 -0.385 RESID 13 (S): 4.282 -0.826 ----- -1.998 -3.601 -0.557 RESID 14 (A): 5.709 -0.697 ----- -1.909 -2.786 -0.284 RESID 15 (L): 6.710 -0.491 ----- -2.419 -2.219 -0.608 RESID 16 (P): ----- -0.219 ----- -1.858 -3.717 ----- RESID 17 (V): 3.312 0.040 ----- -2.774 -2.044 -0.104 RESID 18 (I): 1.810 -0.337 ----- -2.924 -3.954 -0.501 RESID 19 (E): 2.321 -0.501 ----- -1.546 -5.239 -0.168 RESID 20 (N): 5.944 -0.115 ----- -1.847 -4.375 0.008 RESID 21 (A): 3.014 -0.084 ----- -1.453 -0.887 -0.298 RESID 22 (E): -2.022 0.021 ----- -1.149 -2.372 0.280 RESID 23 (K): -2.295 0.190 ----- -1.458 -1.262 0.111 RESID 24 (N): -2.795 -0.006 ----- -2.442 -3.004 0.100 RESID 25 (T): 4.473 -0.160 ----- -1.675 -4.026 -0.383 RESID 26 (V): 1.897 -0.013 ----- -2.335 -1.522 -0.325 RESID 27 (V): 5.214 -0.270 ----- -1.689 -1.054 0.239 RESID 28 (T): 5.895 0.849 ----- -3.031 -0.766 0.104 RESID 29 (K): 1.307 0.608 ----- -4.604 1.380 0.475 RESID 30 (T): 6.218 0.185 ----- -2.117 -3.938 0.788 RESID 31 (L): 4.578 0.346 ----- -3.495 -2.886 0.606 RESID 32 (V): 3.991 0.225 ----- -2.029 -1.591 0.705 RESID 33 (L): 3.561 -0.136 ----- 0.159 -4.068 0.625 RESID 34 (P): ----- 0.010 ----- -1.668 -2.764 ----- RESID 35 (K): 8.965 -0.086 ----- -1.248 -1.983 0.409 RESID 36 (S): 6.959 0.157 ----- -1.662 -1.276 0.294 RESID 37 (D): 4.567 0.196 ----- -2.426 -1.087 0.254 RESID 38 (D): -2.995 0.014 ----- -3.975 -3.803 -0.184 RESID 39 (G): 3.093 ----- ----- -2.373 ----- 0.238 RESID 40 (S): 5.735 -0.208 ----- -0.822 -3.597 0.600 RESID 41 (Q): 1.038 0.200 ----- -1.411 -3.076 -0.547 RESID 42 (Q): 11.458 0.687 ----- -1.864 -2.553 0.407 RESID 43 (T): 4.820 0.190 ----- -2.188 -2.127 1.035 RESID 44 (Q): 4.751 0.420 ----- -3.048 -4.190 1.137 RESID 45 (T): 4.929 0.218 ----- -1.093 -3.351 0.371 RESID 46 (I): 5.891 0.182 ----- -1.933 0.199 0.464 RESID 47 (T): 0.650 1.108 ----- -3.606 -1.204 0.508 RESID 48 (Y): 4.646 0.301 ----- -2.551 -2.306 1.557 RESID 49 (K): 3.825 -0.099 ----- -3.027 -0.680 -0.307 RESID 50 (D): 9.443 -0.455 ----- 0.238 -5.337 1.337 RESID 51 (K): 5.498 0.084 ----- -2.787 -3.974 0.206 RESID 52 (T): 6.659 0.271 ----- -0.776 -1.420 1.053 RESID 53 (F): 6.716 -0.261 ----- -0.745 0.321 0.538 RESID 54 (L): -0.568 0.564 ----- -1.703 -1.444 1.143 RESID 55 (S): 5.283 -0.344 ----- -1.919 -3.586 0.959 RESID 56 (L): 1.646 -0.065 ----- -1.903 -1.493 -0.614 RESID 57 (A): 5.262 0.333 ----- -2.239 -3.850 0.026 RESID 58 (I): 5.950 -0.004 ----- -2.318 -3.085 0.738 RESID 59 (Q): 5.815 0.698 ----- -3.799 -0.742 0.779 RESID 60 (Q): 11.366 0.102 ----- -2.552 -4.266 0.599 RESID 61 (K): 7.679 0.209 ----- -3.106 -4.065 -0.083 RESID 62 (R): 4.171 -0.096 ----- -2.786 -1.745 0.795 RESID 63 (P): ----- 0.218 ----- -3.208 -2.280 ----- RESID 64 (V): 2.782 -0.151 ----- -1.627 -2.338 -0.760 RESID 65 (S): 9.927 -0.106 ----- -1.695 -2.276 0.266 RESID 66 (D): 1.089 -0.289 ----- -1.260 -2.986 0.263 RESID 67 (E): 0.933 0.062 ----- -1.709 -2.708 -0.127 RESID 68 (L): 8.812 -0.064 ----- -0.615 -2.098 0.049 RESID 69 (K): 3.019 -0.107 ----- -1.998 -2.332 1.288 RESID 70 (T): -0.170 0.121 ----- -2.512 -2.604 -0.266 RESID 71 (Y): 4.932 0.011 ----- -1.593 -1.920 -0.240 RESID 72 (I): 5.583 -0.057 ----- -1.713 -1.486 1.294 RESID 73 (D): 6.238 -0.044 ----- -1.679 -2.760 0.872 RESID 74 (Q): 0.894 -0.128 ----- -2.285 -3.228 -0.171 RESID 75 (H): -0.434 0.102 ----- -2.729 -4.278 0.459 RESID 76 (G): 7.725 ----- ----- -2.755 ----- 1.355 RESID 77 (V): 3.897 -0.301 ----- -0.116 -2.625 0.362 RESID 78 (E): 5.939 0.045 ----- -1.228 -2.874 0.437 RESID 79 (E): 4.633 0.035 ----- -2.926 -2.056 0.622 RESID 80 (T): 5.823 0.106 ----- -0.952 -3.795 0.103 RESID 81 (Q): 3.276 0.107 ----- -2.436 -2.118 0.844 RESID 82 (K): 1.543 0.155 ----- -1.497 -1.686 0.164 RESID 83 (A): 2.867 0.285 ----- -2.339 -2.745 -0.042 RESID 84 (L): 5.806 0.109 ----- -2.543 -2.297 0.804 RESID 85 (L): 5.215 0.057 ----- -1.373 -2.678 0.424 RESID 86 (E): 2.809 0.031 ----- -2.091 -2.646 -0.436 RESID 87 (A): 3.553 -0.065 ----- -1.536 -3.086 0.229 RESID 88 (E): 3.913 -0.192 ----- -0.791 -2.327 -0.160 RESID 89 (E): -2.166 0.002 ----- -3.457 -1.823 -0.124 RESID 90 (K): 1.379 0.071 ----- -2.876 -1.314 -0.530 RESID 91 (D): 2.618 -0.002 ----- -2.682 -2.824 -0.199 RESID 92 (K): 2.104 0.044 ----- -2.150 -2.515 -0.086 RESID 93 (S): 4.164 -0.046 ----- -1.523 -3.086 0.306 RESID 94 (I): 7.398 -0.257 ----- -1.258 -3.892 0.115 RESID 95 (I): 2.633 0.062 ----- -3.175 -1.701 -0.112 RESID 96 (E): 0.904 -0.054 ----- -2.247 -2.195 0.022 RESID 97 (A): 1.460 -0.010 ----- -1.849 -2.401 0.122 RESID 98 (R): 0.476 -0.021 ----- -1.226 -1.310 0.124 RESID 99 (K): 3.132 0.022 ----- -1.543 -2.687 -0.128 RESID 100 (L): 3.581 0.046 ----- -2.555 -3.264 0.233 RESID 101 (A): 5.382 -0.038 ----- -2.838 -2.956 -0.768 RESID 102 (G): 5.525 ----- ----- -0.870 ----- 0.548 RESID 103 (F): 1.470 -0.421 ----- -2.555 -2.483 0.097 RESID 104 (K): 6.951 -0.137 ----- -1.705 -2.056 -0.392 RESID 105 (L): 3.254 -0.019 ----- -1.846 -1.036 0.192 RESID 106 (E): 4.953 0.219 ----- -2.236 -2.144 -0.341 RESID 107 (T): 15.408 0.053 ----- -1.444 -4.568 1.184 RESID 108 (K): 4.070 0.170 ----- -2.672 -1.945 0.153 RESID 109 (L): 2.997 0.270 ----- -3.031 -3.095 0.175 RESID 110 (L): 2.622 -0.346 ----- -1.597 -2.192 -0.272 RESID 111 (S): 2.330 -0.050 ----- -3.467 -3.496 0.776 RESID 112 (A): -5.772 0.094 ----- -3.513 -2.070 -0.064 RESID 113 (T): -0.785 0.292 ----- -2.964 -1.388 0.213 RESID 114 (E): 5.777 -0.109 ----- -1.399 -1.612 -0.301 RESID 115 (L): 9.291 -0.343 ----- -1.488 -2.335 0.189 RESID 116 (Q): 8.014 0.512 ----- -3.062 -1.270 0.087 RESID 117 (T): 4.437 -0.028 ----- -2.113 -3.541 0.126 RESID 118 (T): 10.311 0.513 ----- -2.564 -4.690 0.674 RESID 119 (T): 8.815 0.117 ----- -2.490 -3.737 0.429 RESID 120 (S): 5.478 0.494 ----- -1.638 -1.898 0.378 RESID 121 (F): -1.472 0.050 ----- -2.179 0.720 -0.375 RESID 122 (D): -1.451 0.086 ----- -4.564 -1.454 -0.091 RESID 123 (F): 0.794 0.559 ----- -4.173 -3.495 -0.172 RESID 124 (Q): 2.525 0.267 ----- -2.694 -1.787 0.848 RESID 125 (V): -0.803 0.121 ----- -1.682 -0.846 -0.944 RESID 126 (L): 2.228 -0.052 ----- -1.291 -1.187 0.647 RESID 127 (D): 1.015 0.110 ----- -3.291 -1.533 0.129 RESID 128 (V): 5.605 -0.031 ----- -2.798 -2.280 0.444 RESID 129 (K): 4.983 0.017 ----- -2.048 -2.894 0.065 RESID 130 (K): 4.772 -0.155 ----- -1.304 -2.627 -0.189 RESID 131 (A): 0.657 -0.245 ----- -2.423 -1.939 0.125 RESID 132 (S): -0.762 -0.092 ----- -1.401 -2.328 0.226 RESID 133 (Q): 0.632 -0.203 ----- -1.934 -2.098 -0.243 RESID 134 (L): 3.092 -0.183 ----- -1.099 -4.407 0.225 RESID 135 (E): 7.235 -0.026 ----- -2.248 -2.698 -0.239 RESID 136 (H): -1.378 0.038 ----- -1.940 -1.359 1.146 RESID 137 (L): 1.789 -0.009 ----- -2.701 -2.328 -1.124 RESID 138 (K): 2.877 0.130 ----- -1.241 -2.242 -0.052 RESID 139 (N): 3.089 0.050 ----- -1.914 -2.345 0.580 RESID 140 (I): 1.073 -0.272 ----- -1.005 -3.694 0.280 RESID 141 (G): -3.707 ----- ----- -0.127 ----- -1.059 RESID 142 (L): 1.908 -0.162 ----- -1.877 -1.420 1.116 RESID 143 (E): -1.732 -0.174 ----- -2.541 -2.521 0.174 RESID 144 (N): 1.002 -0.006 ----- -2.137 -2.236 -0.710 RESID 145 (L): 4.284 -0.203 ----- -0.975 -2.469 0.465 RESID 146 (L): -0.275 0.098 ----- -2.685 -2.594 -0.078 RESID 147 (K): 2.424 0.000 ----- -1.343 -1.757 -0.553 RESID 148 (N): 1.835 0.061 ----- -1.762 -0.666 0.074 RESID 149 (E): 4.405 0.262 ----- -2.892 -2.710 0.132 RESID 150 (P): ----- 0.521 ----- -1.265 -3.051 ----- RESID 151 (S): 2.195 -0.422 ----- 0.172 -3.388 0.189 RESID 152 (K): 2.413 0.264 ----- -3.524 -1.962 -1.273 RESID 153 (Y): 8.063 -0.331 ----- 2.064 -1.597 0.066 RESID 154 (I): -1.848 0.151 ----- -2.201 -1.429 0.526 RESID 155 (S): 2.548 -0.003 ----- -1.710 -2.353 0.224 RESID 156 (D): 3.674 0.081 ----- -2.444 -3.089 0.859 RESID 157 (R): 1.758 0.107 ----- -3.118 -2.054 0.257 RESID 158 (L): 5.214 -0.039 ----- -2.479 -2.313 0.822 RESID 159 (A): 2.799 0.232 ----- -3.175 -2.962 -0.170 RESID 160 (N): 1.724 0.249 ----- -1.974 0.132 -0.563 RESID 161 (G): 2.055 ----- ----- -1.892 ----- 0.063 RESID 162 (A): 1.515 -0.217 ----- -1.568 -3.756 0.427 RESID 163 (T): 1.800 0.007 ----- -2.756 -2.424 -0.356 RESID 164 (E): 5.974 0.169 ----- -0.826 -3.095 0.248 DATA CS_STAT_INFO N RMS: 4.723 ppm Count: 158 Average Difference: -3.482 +/- 3.201 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 157 Average Difference: -0.018 +/- 0.273 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: 2.257 ppm Count: 163 Average Difference: 2.058 +/- 0.929 ppm DATA CS_STAT_INFO CB RMS: 2.735 ppm Count: 158 Average Difference: 2.482 +/- 1.154 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 158 Average Difference: -0.156 +/- 0.530 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.675 4.675 5.073 -0.398 RESID 2 (P): CA 60.808 60.808 63.521 -2.713 RESID 2 (P): CB 30.070 30.070 33.198 -3.128 RESID 3 (A): N 126.741 126.741 122.245 4.496 RESID 3 (A): HA 4.494 4.494 4.561 -0.067 RESID 3 (A): CA 50.202 50.202 51.346 -1.144 RESID 3 (A): CB 16.818 16.818 20.737 -3.919 RESID 3 (A): H 8.440 8.440 8.515 -0.075 RESID 4 (T): N 116.015 116.015 115.171 0.844 RESID 4 (T): HA 4.393 4.393 4.854 -0.461 RESID 4 (T): CA 59.148 59.148 61.894 -2.746 RESID 4 (T): CB 67.580 67.580 69.580 -2.000 RESID 4 (T): H 8.050 8.050 8.084 -0.034 RESID 5 (K): N 126.350 126.350 120.244 6.106 RESID 5 (K): HA 4.505 4.505 4.534 -0.029 RESID 5 (K): CA 53.917 53.917 55.526 -1.609 RESID 5 (K): CB 30.684 30.684 35.227 -4.543 RESID 5 (K): H 8.332 8.332 8.345 -0.013 RESID 6 (T): N 118.124 118.124 114.419 3.705 RESID 6 (T): HA 4.440 4.440 4.515 -0.075 RESID 6 (T): CA 59.282 59.282 61.702 -2.420 RESID 6 (T): CB 67.685 67.685 69.155 -1.470 RESID 6 (T): H 8.283 8.283 8.297 -0.014 RESID 7 (E): N 125.934 125.934 125.649 0.285 RESID 7 (E): HA 4.344 4.344 4.838 -0.494 RESID 7 (E): CA 54.181 54.181 55.318 -1.137 RESID 7 (E): CB 27.816 27.816 31.019 -3.203 RESID 7 (E): H 8.487 8.487 8.631 -0.144 RESID 8 (K): N 123.945 123.945 120.194 3.751 RESID 8 (K): CA 53.935 53.935 55.616 -1.681 RESID 8 (K): CB 30.565 30.565 33.762 -3.197 RESID 8 (K): H 8.278 8.278 8.297 -0.019 RESID 9 (D): N 123.624 123.624 119.243 4.381 RESID 9 (D): HA 4.339 4.339 4.860 -0.521 RESID 9 (D): CA 52.123 52.123 53.952 -1.829 RESID 9 (D): CB 38.933 38.933 42.455 -3.522 RESID 9 (D): H 8.277 8.277 8.380 -0.103 RESID 10 (T): N 116.812 116.812 114.998 1.814 RESID 10 (T): HA 4.349 4.349 4.604 -0.255 RESID 10 (T): CA 59.634 59.634 61.927 -2.293 RESID 10 (T): CB 67.254 67.254 70.243 -2.989 RESID 10 (T): H 8.049 8.049 8.313 -0.264 RESID 11 (L): N 126.610 126.610 123.820 2.790 RESID 11 (L): HA 4.392 4.392 4.668 -0.276 RESID 11 (L): CA 53.078 53.078 54.668 -1.590 RESID 11 (L): CB 39.633 39.633 44.238 -4.605 RESID 11 (L): H 8.191 8.191 8.240 -0.049 RESID 12 (Q): N 123.274 123.274 121.708 1.566 RESID 12 (Q): HA 4.382 4.382 4.405 -0.024 RESID 12 (Q): CA 53.574 53.574 56.639 -3.065 RESID 12 (Q): CB 26.803 26.803 29.219 -2.416 RESID 12 (Q): H 8.280 8.280 8.474 -0.194 RESID 13 (S): N 119.027 119.027 113.938 5.089 RESID 13 (S): HA 4.471 4.471 5.116 -0.645 RESID 13 (S): CA 55.869 55.869 57.456 -1.587 RESID 13 (S): CB 61.424 61.424 64.070 -2.646 RESID 13 (S): H 8.178 8.178 8.721 -0.543 RESID 14 (A): N 128.314 128.314 124.275 4.039 RESID 14 (A): HA 4.434 4.434 4.811 -0.377 RESID 14 (A): CA 49.696 49.696 51.964 -2.268 RESID 14 (A): CB 17.081 17.081 18.960 -1.879 RESID 14 (A): H 8.195 8.195 8.687 -0.492 RESID 15 (L): N 125.175 125.175 116.777 8.398 RESID 15 (L): HA 4.640 4.640 5.000 -0.360 RESID 15 (L): CA 50.604 50.604 53.025 -2.421 RESID 15 (L): CB 39.467 39.467 43.358 -3.890 RESID 15 (L): H 8.050 8.050 8.615 -0.565 RESID 16 (P): HA 4.504 4.504 4.614 -0.110 RESID 16 (P): CA 60.631 60.631 62.940 -2.309 RESID 16 (P): CB 29.658 29.658 32.261 -2.603 RESID 17 (V): N 123.223 123.223 116.739 6.484 RESID 17 (V): HA 4.134 4.134 4.314 -0.180 RESID 17 (V): CA 59.827 59.827 60.545 -0.718 RESID 17 (V): CB 30.377 30.377 33.051 -2.674 RESID 17 (V): H 8.134 8.134 8.072 0.062 RESID 18 (I): N 127.777 127.777 122.301 5.476 RESID 18 (I): HA 4.243 4.243 4.388 -0.145 RESID 18 (I): CA 58.322 58.322 60.347 -2.025 RESID 18 (I): CB 36.254 36.254 38.174 -1.920 RESID 18 (I): H 8.187 8.187 8.443 -0.256 RESID 19 (E): N 128.148 128.148 123.726 4.422 RESID 19 (E): HA 4.337 4.337 4.700 -0.363 RESID 19 (E): CA 54.091 54.091 56.080 -1.989 RESID 19 (E): CB 28.176 28.176 32.638 -4.462 RESID 19 (E): H 8.475 8.475 8.513 -0.038 RESID 20 (N): N 122.788 122.788 119.589 3.199 RESID 20 (N): HA 4.695 4.695 5.044 -0.349 RESID 20 (N): CA 50.822 50.822 52.916 -2.094 RESID 20 (N): CB 36.366 36.366 40.593 -4.227 RESID 20 (N): H 8.477 8.477 8.487 -0.010 RESID 21 (A): N 127.253 127.253 122.896 4.357 RESID 21 (A): HA 4.321 4.321 4.738 -0.417 RESID 21 (A): CA 50.688 50.688 51.343 -0.655 RESID 21 (A): CB 16.913 16.913 20.629 -3.716 RESID 21 (A): H 8.325 8.325 8.221 0.104 RESID 22 (E): N 122.044 122.044 120.232 1.812 RESID 22 (E): HA 4.293 4.293 4.220 0.073 RESID 22 (E): CA 54.583 54.583 56.925 -2.342 RESID 22 (E): CB 27.285 27.285 27.686 -0.401 RESID 22 (E): H 8.415 8.415 8.556 -0.141 RESID 23 (K): N 123.622 123.622 121.207 2.415 RESID 23 (K): HA 4.325 4.325 4.567 -0.242 RESID 23 (K): CA 54.496 54.496 54.679 -0.183 RESID 23 (K): CB 30.653 30.653 34.659 -4.006 RESID 23 (K): H 8.127 8.127 7.862 0.265 RESID 24 (N): N 120.652 120.652 121.032 -0.380 RESID 24 (N): HA 4.841 4.841 4.990 -0.149 RESID 24 (N): CA 50.663 50.663 53.150 -2.487 RESID 24 (N): CB 36.775 36.775 37.960 -1.185 RESID 24 (N): H 8.424 8.424 8.716 -0.292 RESID 25 (T): N 117.102 117.102 114.334 2.768 RESID 25 (T): HA 4.367 4.367 4.406 -0.039 RESID 25 (T): CA 59.500 59.500 60.724 -1.224 RESID 25 (T): CB 67.610 67.610 70.912 -3.301 RESID 25 (T): H 7.852 7.852 7.677 0.175 RESID 26 (V): N 126.491 126.491 125.346 1.145 RESID 26 (V): HA 4.167 4.167 3.945 0.222 RESID 26 (V): CA 60.193 60.193 62.459 -2.266 RESID 26 (V): CB 29.605 29.605 30.389 -0.784 RESID 26 (V): H 8.080 8.080 8.521 -0.441 RESID 27 (V): N 132.992 132.992 129.497 3.495 RESID 27 (V): HA 4.081 4.081 4.116 -0.035 RESID 27 (V): CA 58.984 58.984 62.149 -3.165 RESID 27 (V): CB 31.540 31.540 31.419 0.121 RESID 27 (V): H 8.830 8.830 8.371 0.459 RESID 28 (T): N 123.576 123.576 120.841 2.735 RESID 28 (T): HA 5.553 5.553 5.191 0.362 RESID 28 (T): CA 58.738 58.738 61.017 -2.280 RESID 28 (T): CB 68.443 68.443 71.247 -2.804 RESID 28 (T): H 8.165 8.165 8.127 0.038 RESID 29 (K): N 129.099 129.099 123.615 5.484 RESID 29 (K): HA 4.942 4.942 4.720 0.222 RESID 29 (K): CA 51.779 51.779 54.800 -3.021 RESID 29 (K): CB 35.096 35.096 36.893 -1.797 RESID 29 (K): H 9.273 9.273 9.103 0.170 RESID 30 (T): N 123.510 123.510 119.109 4.401 RESID 30 (T): HA 5.428 5.428 4.634 0.794 RESID 30 (T): CA 59.784 59.784 62.233 -2.449 RESID 30 (T): CB 67.818 67.818 70.279 -2.461 RESID 30 (T): H 8.993 8.993 8.481 0.512 RESID 31 (L): N 128.293 128.293 125.393 2.900 RESID 31 (L): HA 5.220 5.220 5.026 0.194 RESID 31 (L): CA 50.055 50.055 53.385 -3.330 RESID 31 (L): CB 43.399 43.399 46.514 -3.115 RESID 31 (L): H 9.557 9.557 8.291 1.266 RESID 32 (V): N 126.919 126.919 120.004 6.915 RESID 32 (V): HA 4.451 4.451 4.409 0.042 RESID 32 (V): CA 59.664 59.664 61.383 -1.719 RESID 32 (V): CB 29.449 29.449 32.301 -2.852 RESID 32 (V): H 9.364 9.364 8.577 0.787 RESID 33 (L): N 133.503 133.503 128.760 4.743 RESID 33 (L): HA 4.556 4.556 4.432 0.124 RESID 33 (L): CA 52.004 52.004 54.164 -2.160 RESID 33 (L): CB 36.847 36.847 41.407 -4.560 RESID 33 (L): H 8.587 8.587 8.181 0.406 RESID 34 (P): HA 4.481 4.481 4.447 0.034 RESID 34 (P): CA 60.445 60.445 62.368 -1.923 RESID 34 (P): CB 29.565 29.565 31.921 -2.356 RESID 35 (K): N 127.420 127.420 117.161 10.259 RESID 35 (K): HA 4.366 4.366 4.216 0.150 RESID 35 (K): CA 55.119 55.119 57.480 -2.361 RESID 35 (K): CB 30.594 30.594 32.389 -1.795 RESID 35 (K): H 8.666 8.666 8.229 0.437 RESID 36 (S): N 122.222 122.222 115.294 6.928 RESID 36 (S): HA 4.753 4.753 4.448 0.305 RESID 36 (S): CA 55.328 55.328 58.863 -3.535 RESID 36 (S): CB 61.728 61.728 63.704 -1.976 RESID 36 (S): H 8.771 8.771 8.609 0.162 RESID 37 (D): N 126.346 126.346 119.053 7.293 RESID 37 (D): HA 4.454 4.454 4.483 -0.029 RESID 37 (D): CA 54.616 54.616 55.780 -1.164 RESID 37 (D): CB 37.985 37.985 40.525 -2.540 RESID 37 (D): H 8.859 8.859 8.630 0.229 RESID 38 (D): N 119.171 119.171 118.258 0.913 RESID 38 (D): HA 4.615 4.615 4.783 -0.168 RESID 38 (D): CA 50.788 50.788 53.994 -3.206 RESID 38 (D): CB 37.635 37.635 41.213 -3.578 RESID 38 (D): H 7.944 7.944 8.091 -0.147 RESID 39 (G): N 110.352 110.352 109.881 0.471 RESID 39 (G): CA 42.761 42.761 45.486 -2.725 RESID 39 (G): H 8.145 8.145 8.083 0.062 RESID 40 (S): N 120.090 120.090 115.350 4.740 RESID 40 (S): HA 4.877 4.877 4.616 0.261 RESID 40 (S): CA 56.525 56.525 57.984 -1.459 RESID 40 (S): CB 62.245 62.245 65.000 -2.755 RESID 40 (S): H 8.344 8.344 7.737 0.607 RESID 41 (Q): N 122.551 122.551 125.279 -2.728 RESID 41 (Q): HA 4.927 4.927 4.636 0.291 RESID 41 (Q): CA 53.414 53.414 56.024 -2.610 RESID 41 (Q): CB 30.314 30.314 32.613 -2.299 RESID 41 (Q): H 8.627 8.627 8.181 0.446 RESID 42 (Q): N 131.724 131.724 122.908 8.816 RESID 42 (Q): HA 5.611 5.611 4.693 0.918 RESID 42 (Q): CA 52.072 52.072 54.543 -2.471 RESID 42 (Q): CB 30.319 30.319 32.397 -2.078 RESID 42 (Q): H 9.189 9.189 8.555 0.634 RESID 43 (T): N 122.202 122.202 113.993 8.209 RESID 43 (T): HA 5.380 5.380 4.738 0.642 RESID 43 (T): CA 58.863 58.863 61.377 -2.514 RESID 43 (T): CB 68.893 68.893 71.959 -3.066 RESID 43 (T): H 9.139 9.139 8.051 1.088 RESID 44 (Q): N 127.190 127.190 122.317 4.873 RESID 44 (Q): HA 5.634 5.634 5.292 0.342 RESID 44 (Q): CA 51.668 51.668 55.041 -3.373 RESID 44 (Q): CB 28.910 28.910 32.827 -3.917 RESID 44 (Q): H 9.760 9.760 8.469 1.291 RESID 45 (T): N 123.479 123.479 120.051 3.428 RESID 45 (T): HA 5.421 5.421 4.906 0.515 RESID 45 (T): CA 60.071 60.071 62.485 -2.414 RESID 45 (T): CB 67.541 67.541 70.123 -2.582 RESID 45 (T): H 9.518 9.518 9.025 0.493 RESID 46 (I): N 133.908 133.908 123.964 9.944 RESID 46 (I): HA 5.003 5.003 4.896 0.107 RESID 46 (I): CA 58.471 58.471 60.456 -1.986 RESID 46 (I): CB 39.945 39.945 40.941 -0.996 RESID 46 (I): H 9.830 9.830 9.220 0.610 RESID 47 (T): N 124.701 124.701 123.675 1.026 RESID 47 (T): HA 6.048 6.048 5.323 0.725 RESID 47 (T): CA 58.551 58.551 60.377 -1.826 RESID 47 (T): CB 67.819 67.819 69.729 -1.910 RESID 47 (T): H 8.843 8.843 8.820 0.023 RESID 48 (Y): N 127.369 127.369 120.159 7.210 RESID 48 (Y): HA 5.278 5.278 5.201 0.077 RESID 48 (Y): CA 53.729 53.729 56.646 -2.917 RESID 48 (Y): CB 39.432 39.432 41.532 -2.099 RESID 48 (Y): H 9.638 9.638 8.503 1.135 RESID 49 (K): N 122.138 122.138 116.193 5.945 RESID 49 (K): HA 4.656 4.656 4.696 -0.040 RESID 49 (K): CA 52.972 52.972 56.075 -3.103 RESID 49 (K): CB 33.603 33.603 34.934 -1.331 RESID 49 (K): H 8.560 8.560 8.760 -0.200 RESID 50 (D): N 130.208 130.208 121.601 8.607 RESID 50 (D): HA 4.304 4.304 4.802 -0.498 RESID 50 (D): CA 54.760 54.760 55.033 -0.273 RESID 50 (D): CB 37.339 37.339 43.212 -5.873 RESID 50 (D): H 9.597 9.597 8.647 0.950 RESID 51 (K): N 124.586 124.586 118.341 6.245 RESID 51 (K): HA 4.531 4.531 4.457 0.074 RESID 51 (K): CA 53.734 53.734 56.117 -2.383 RESID 51 (K): CB 30.395 30.395 34.525 -4.130 RESID 51 (K): H 8.450 8.450 8.260 0.190 RESID 52 (T): N 120.044 120.044 114.770 5.274 RESID 52 (T): HA 4.717 4.717 4.545 0.172 RESID 52 (T): CA 59.313 59.313 60.965 -1.652 RESID 52 (T): CB 68.815 68.815 71.177 -2.361 RESID 52 (T): H 8.658 8.658 7.781 0.877 RESID 53 (F): N 128.987 128.987 124.387 4.600 RESID 53 (F): HA 4.283 4.283 4.687 -0.404 RESID 53 (F): CA 57.989 57.989 59.060 -1.071 RESID 53 (F): CB 38.311 38.311 37.795 0.516 RESID 53 (F): H 9.218 9.218 8.694 0.524 RESID 54 (L): N 124.874 124.874 126.078 -1.204 RESID 54 (L): HA 4.929 4.929 4.261 0.668 RESID 54 (L): CA 54.241 54.241 57.487 -3.246 RESID 54 (L): CB 40.517 40.517 42.761 -2.244 RESID 54 (L): H 9.391 9.391 8.606 0.785 RESID 55 (S): N 115.516 115.516 108.890 6.626 RESID 55 (S): HA 5.194 5.194 4.818 0.376 RESID 55 (S): CA 55.818 55.818 57.385 -1.567 RESID 55 (S): CB 63.474 63.474 66.675 -3.201 RESID 55 (S): H 8.736 8.736 7.686 1.050 RESID 56 (L): N 124.352 124.352 122.048 2.304 RESID 56 (L): HA 5.543 5.543 5.247 0.296 RESID 56 (L): CA 51.637 51.637 54.475 -2.838 RESID 56 (L): CB 45.513 45.513 46.129 -0.616 RESID 56 (L): H 8.328 8.328 7.991 0.337 RESID 57 (A): N 131.450 131.450 130.771 0.679 RESID 57 (A): HA 5.505 5.505 5.138 0.367 RESID 57 (A): CA 48.202 48.202 50.057 -1.855 RESID 57 (A): CB 18.964 18.964 20.245 -1.281 RESID 57 (A): H 9.208 9.208 8.279 0.929 RESID 58 (I): N 126.248 126.248 126.498 -0.250 RESID 58 (I): HA 4.784 4.784 4.642 0.142 RESID 58 (I): CA 58.247 58.247 60.520 -2.273 RESID 58 (I): CB 38.045 38.045 38.289 -0.245 RESID 58 (I): H 9.597 9.597 9.104 0.493 RESID 59 (Q): N 132.065 132.065 127.459 4.606 RESID 59 (Q): HA 5.247 5.247 4.771 0.476 RESID 59 (Q): CA 52.164 52.164 55.918 -3.754 RESID 59 (Q): CB 29.661 29.661 30.482 -0.821 RESID 59 (Q): H 9.389 9.389 8.923 0.466 RESID 60 (Q): N 130.314 130.314 120.042 10.272 RESID 60 (Q): HA 5.209 5.209 4.644 0.565 RESID 60 (Q): CA 52.021 52.021 55.588 -3.567 RESID 60 (Q): CB 29.476 29.476 32.878 -3.402 RESID 60 (Q): H 9.471 9.471 9.039 0.432 RESID 61 (K): N 131.044 131.044 126.082 4.962 RESID 61 (K): HA 5.415 5.415 4.964 0.451 RESID 61 (K): CA 53.120 53.120 56.503 -3.383 RESID 61 (K): CB 32.417 32.417 34.903 -2.486 RESID 61 (K): H 8.893 8.893 8.611 0.282 RESID 62 (R): N 125.397 125.397 123.547 1.850 RESID 62 (R): HA 5.003 5.003 4.954 0.049 RESID 62 (R): CA 51.091 51.091 52.946 -1.855 RESID 62 (R): CB 29.878 29.878 31.661 -1.783 RESID 62 (R): H 9.120 9.120 7.893 1.227 RESID 63 (P): HA 4.975 4.975 4.356 0.619 RESID 63 (P): CA 59.497 59.497 62.601 -3.104 RESID 63 (P): CB 29.884 29.884 32.223 -2.339 RESID 64 (V): N 121.305 121.305 115.958 5.347 RESID 64 (V): HA 4.024 4.024 4.475 -0.451 RESID 64 (V): CA 59.677 59.677 60.287 -0.610 RESID 64 (V): CB 30.365 30.365 34.815 -4.450 RESID 64 (V): H 7.520 7.520 8.072 -0.552 RESID 65 (S): N 123.215 123.215 116.833 6.382 RESID 65 (S): HA 4.521 4.521 4.694 -0.173 RESID 65 (S): CA 54.897 54.897 59.081 -4.184 RESID 65 (S): CB 62.564 62.564 64.176 -1.612 RESID 65 (S): H 8.080 8.080 8.614 -0.534 RESID 66 (D): N 123.802 123.802 121.666 2.136 RESID 66 (D): HA 4.429 4.429 4.744 -0.315 RESID 66 (D): CA 55.378 55.378 55.463 -0.085 RESID 66 (D): CB 38.038 38.038 41.089 -3.051 RESID 66 (D): H 8.900 8.900 8.057 0.843 RESID 67 (E): N 121.943 121.943 119.954 1.989 RESID 67 (E): HA 4.189 4.189 4.289 -0.100 RESID 67 (E): CA 57.440 57.440 58.135 -0.695 RESID 67 (E): CB 26.785 26.785 29.979 -3.194 RESID 67 (E): H 8.717 8.717 8.547 0.170 RESID 68 (L): N 125.458 125.458 120.439 5.019 RESID 68 (L): HA 4.343 4.343 4.525 -0.182 RESID 68 (L): CA 54.472 54.472 56.449 -1.977 RESID 68 (L): CB 39.404 39.404 42.173 -2.769 RESID 68 (L): H 7.820 7.820 7.699 0.121 RESID 69 (K): N 123.868 123.868 121.070 2.798 RESID 69 (K): HA 4.006 4.006 4.000 0.006 RESID 69 (K): CA 57.617 57.617 59.838 -2.221 RESID 69 (K): CB 30.037 30.037 31.951 -1.913 RESID 69 (K): H 8.690 8.690 8.498 0.192 RESID 70 (T): N 117.109 117.109 114.797 2.312 RESID 70 (T): HA 4.088 4.088 4.146 -0.058 RESID 70 (T): CA 63.879 63.879 66.259 -2.380 RESID 70 (T): CB 66.383 66.383 68.929 -2.546 RESID 70 (T): H 7.935 7.935 7.566 0.369 RESID 71 (Y): N 127.006 127.006 123.892 3.114 RESID 71 (Y): HA 4.205 4.205 4.250 -0.045 RESID 71 (Y): CA 60.225 60.225 61.929 -1.704 RESID 71 (Y): CB 36.545 36.545 38.171 -1.626 RESID 71 (Y): H 7.683 7.683 7.986 -0.303 RESID 72 (I): N 125.064 125.064 118.815 6.249 RESID 72 (I): HA 3.679 3.679 3.768 -0.089 RESID 72 (I): CA 62.895 62.895 65.471 -2.576 RESID 72 (I): CB 36.276 36.276 37.939 -1.663 RESID 72 (I): H 9.083 9.083 8.734 0.349 RESID 73 (D): N 124.900 124.900 118.148 6.752 RESID 73 (D): HA 4.389 4.389 4.370 0.019 RESID 73 (D): CA 55.038 55.038 56.903 -1.865 RESID 73 (D): CB 38.107 38.107 40.813 -2.707 RESID 73 (D): H 8.751 8.751 7.585 1.166 RESID 74 (Q): N 117.025 117.025 117.335 -0.310 RESID 74 (Q): HA 4.138 4.138 3.909 0.229 RESID 74 (Q): CA 54.810 54.810 58.021 -3.211 RESID 74 (Q): CB 27.564 27.564 28.860 -1.296 RESID 74 (Q): H 7.447 7.447 7.806 -0.359 RESID 75 (H): N 116.494 116.494 113.371 3.123 RESID 75 (H): HA 4.716 4.716 4.688 0.028 RESID 75 (H): CA 54.066 54.066 56.962 -2.896 RESID 75 (H): CB 28.302 28.302 32.706 -4.404 RESID 75 (H): H 8.402 8.402 8.073 0.329 RESID 76 (G): N 112.564 112.564 105.701 6.863 RESID 76 (G): CA 41.896 41.896 44.780 -2.884 RESID 76 (G): H 9.091 9.091 7.424 1.667 RESID 77 (V): N 124.763 124.763 121.674 3.089 RESID 77 (V): HA 3.565 3.565 3.672 -0.107 RESID 77 (V): CA 64.951 64.951 65.842 -0.891 RESID 77 (V): CB 29.838 29.838 32.016 -2.178 RESID 77 (V): H 8.927 8.927 8.624 0.303 RESID 78 (E): N 124.388 124.388 117.751 6.637 RESID 78 (E): HA 4.148 4.148 3.981 0.167 RESID 78 (E): CA 58.316 58.316 59.928 -1.612 RESID 78 (E): CB 26.459 26.459 29.412 -2.953 RESID 78 (E): H 8.781 8.781 8.553 0.228 RESID 79 (E): N 121.887 121.887 116.397 5.490 RESID 79 (E): HA 4.188 4.188 4.198 -0.010 RESID 79 (E): CA 56.545 56.545 58.916 -2.371 RESID 79 (E): CB 27.033 27.033 28.380 -1.347 RESID 79 (E): H 9.231 9.231 8.568 0.663 RESID 80 (T): N 120.781 120.781 116.444 4.337 RESID 80 (T): HA 4.059 4.059 3.918 0.141 RESID 80 (T): CA 65.487 65.487 66.508 -1.021 RESID 80 (T): CB 64.369 64.369 68.500 -4.131 RESID 80 (T): H 7.858 7.858 7.983 -0.125 RESID 81 (Q): N 125.303 125.303 121.100 4.203 RESID 81 (Q): HA 4.044 4.044 3.864 0.180 RESID 81 (Q): CA 56.969 56.969 59.233 -2.264 RESID 81 (Q): CB 26.077 26.077 28.395 -2.318 RESID 81 (Q): H 8.765 8.765 7.687 1.078 RESID 82 (K): N 120.458 120.458 119.192 1.266 RESID 82 (K): HA 4.089 4.089 3.951 0.138 RESID 82 (K): CA 57.312 57.312 58.661 -1.349 RESID 82 (K): CB 30.154 30.154 31.915 -1.761 RESID 82 (K): H 7.521 7.521 7.404 0.117 RESID 83 (A): N 125.234 125.234 119.812 5.422 RESID 83 (A): HA 4.217 4.217 4.051 0.166 RESID 83 (A): CA 52.442 52.442 53.810 -1.368 RESID 83 (A): CB 15.287 15.287 17.486 -2.199 RESID 83 (A): H 7.782 7.782 7.761 0.021 RESID 84 (L): N 123.348 123.348 117.424 5.924 RESID 84 (L): HA 4.058 4.058 3.988 0.070 RESID 84 (L): CA 55.499 55.499 57.258 -1.759 RESID 84 (L): CB 39.308 39.308 41.826 -2.518 RESID 84 (L): H 8.590 8.590 7.328 1.262 RESID 85 (L): N 122.872 122.872 117.744 5.128 RESID 85 (L): HA 4.170 4.170 4.019 0.151 RESID 85 (L): CA 55.396 55.396 57.127 -1.731 RESID 85 (L): CB 38.741 38.741 41.695 -2.954 RESID 85 (L): H 7.892 7.892 7.530 0.362 RESID 86 (E): N 122.713 122.713 117.306 5.407 RESID 86 (E): HA 4.085 4.085 4.054 0.031 RESID 86 (E): CA 56.745 56.745 58.529 -1.784 RESID 86 (E): CB 26.903 26.903 29.915 -3.012 RESID 86 (E): H 8.124 8.124 8.349 -0.225 RESID 87 (A): N 123.163 123.163 122.469 0.694 RESID 87 (A): HA 4.141 4.141 4.070 0.071 RESID 87 (A): CA 52.268 52.268 55.070 -2.802 RESID 87 (A): CB 15.632 15.632 18.223 -2.591 RESID 87 (A): H 7.765 7.765 7.383 0.382 RESID 88 (E): N 121.945 121.945 117.514 4.431 RESID 88 (E): HA 4.084 4.084 3.882 0.202 RESID 88 (E): CA 56.935 56.935 59.311 -2.376 RESID 88 (E): CB 28.027 28.027 29.317 -1.290 RESID 88 (E): H 7.846 7.846 8.289 -0.443 RESID 89 (E): N 117.978 117.978 115.900 2.078 RESID 89 (E): HA 4.093 4.093 4.149 -0.056 RESID 89 (E): CA 55.214 55.214 58.319 -3.105 RESID 89 (E): CB 27.407 27.407 29.568 -2.161 RESID 89 (E): H 7.634 7.634 7.701 -0.067 RESID 90 (K): N 117.519 117.519 116.821 0.698 RESID 90 (K): HA 4.431 4.431 4.382 0.049 RESID 90 (K): CA 53.018 53.018 55.880 -2.862 RESID 90 (K): CB 31.031 31.031 33.349 -2.318 RESID 90 (K): H 7.247 7.247 7.432 -0.185 RESID 91 (D): N 124.888 124.888 122.924 1.964 RESID 91 (D): HA 4.683 4.683 4.638 0.045 RESID 91 (D): CA 51.199 51.199 54.370 -3.171 RESID 91 (D): CB 39.581 39.581 42.516 -2.935 RESID 91 (D): H 7.370 7.370 7.993 -0.623 RESID 92 (K): N 129.311 129.311 127.897 1.414 RESID 92 (K): HA 4.013 4.013 3.873 0.140 RESID 92 (K): CA 57.216 57.216 59.965 -2.749 RESID 92 (K): CB 30.015 30.015 32.456 -2.442 RESID 92 (K): H 8.795 8.795 8.874 -0.079 RESID 93 (S): N 118.112 118.112 114.412 3.700 RESID 93 (S): HA 4.439 4.439 4.259 0.180 RESID 93 (S): CA 58.945 58.945 60.982 -2.037 RESID 93 (S): CB 60.278 60.278 63.197 -2.919 RESID 93 (S): H 8.488 8.488 8.015 0.473 RESID 94 (I): N 128.950 128.950 123.382 5.568 RESID 94 (I): HA 3.482 3.482 3.433 0.049 RESID 94 (I): CA 62.349 62.349 65.089 -2.740 RESID 94 (I): CB 34.753 34.753 37.698 -2.945 RESID 94 (I): H 7.722 7.722 7.434 0.288 RESID 95 (I): N 123.598 123.598 120.732 2.866 RESID 95 (I): HA 3.595 3.595 3.530 0.065 RESID 95 (I): CA 62.747 62.747 65.706 -2.959 RESID 95 (I): CB 35.972 35.972 37.686 -1.714 RESID 95 (I): H 8.378 8.378 8.388 -0.010 RESID 96 (E): N 118.317 118.317 117.231 1.086 RESID 96 (E): HA 3.984 3.984 3.998 -0.014 RESID 96 (E): CA 56.495 56.495 59.231 -2.736 RESID 96 (E): CB 27.173 27.173 29.586 -2.413 RESID 96 (E): H 7.680 7.680 7.922 -0.242 RESID 97 (A): N 124.797 124.797 122.772 2.025 RESID 97 (A): HA 3.825 3.825 3.830 -0.005 RESID 97 (A): CA 52.297 52.297 54.489 -2.192 RESID 97 (A): CB 14.989 14.989 17.577 -2.588 RESID 97 (A): H 7.383 7.383 7.638 -0.255 RESID 98 (R): N 115.469 115.469 114.292 1.177 RESID 98 (R): HA 4.306 4.306 4.275 0.031 RESID 98 (R): CA 56.490 56.490 57.526 -1.036 RESID 98 (R): CB 28.238 28.238 29.845 -1.607 RESID 98 (R): H 8.229 8.229 7.978 0.251 RESID 99 (K): N 120.219 120.219 117.832 2.387 RESID 99 (K): HA 4.258 4.258 4.284 -0.026 RESID 99 (K): CA 55.241 55.241 56.273 -1.032 RESID 99 (K): CB 30.496 30.496 32.975 -2.479 RESID 99 (K): H 7.270 7.270 7.296 -0.026 RESID 100 (L): N 123.800 123.800 121.161 2.639 RESID 100 (L): HA 4.341 4.341 4.402 -0.061 RESID 100 (L): CA 52.079 52.079 54.116 -2.037 RESID 100 (L): CB 39.131 39.131 42.689 -3.558 RESID 100 (L): H 7.837 7.837 7.835 0.002 RESID 101 (A): N 130.512 130.512 126.633 3.879 RESID 101 (A): HA 4.376 4.376 4.354 0.022 RESID 101 (A): CA 50.404 50.404 52.762 -2.358 RESID 101 (A): CB 15.796 15.796 18.371 -2.575 RESID 101 (A): H 8.213 8.213 8.736 -0.523 RESID 102 (G): N 110.659 110.659 106.359 4.300 RESID 102 (G): CA 43.893 43.893 45.205 -1.312 RESID 102 (G): H 8.738 8.738 7.510 1.228 RESID 103 (F): N 123.097 123.097 121.294 1.803 RESID 103 (F): HA 5.220 5.220 5.348 -0.128 RESID 103 (F): CA 53.768 53.768 56.619 -2.851 RESID 103 (F): CB 40.574 40.574 43.024 -2.450 RESID 103 (F): H 7.514 7.514 7.554 -0.040 RESID 104 (K): N 130.652 130.652 124.487 6.165 RESID 104 (K): HA 4.120 4.120 4.488 -0.368 RESID 104 (K): CA 52.979 52.979 54.374 -1.395 RESID 104 (K): CB 34.237 34.237 37.093 -2.856 RESID 104 (K): H 7.473 7.473 7.898 -0.425 RESID 105 (L): N 127.372 127.372 122.730 4.642 RESID 105 (L): HA 4.996 4.996 4.813 0.183 RESID 105 (L): CA 51.736 51.736 53.389 -1.653 RESID 105 (L): CB 43.964 43.964 45.453 -1.489 RESID 105 (L): H 8.393 8.393 8.191 0.202 RESID 106 (E): N 129.358 129.358 125.484 3.874 RESID 106 (E): HA 4.844 4.844 4.711 0.133 RESID 106 (E): CA 52.790 52.790 54.883 -2.093 RESID 106 (E): CB 31.628 31.628 33.549 -1.921 RESID 106 (E): H 8.849 8.849 8.911 -0.062 RESID 107 (T): N 131.118 131.118 117.065 14.053 RESID 107 (T): HA 5.110 5.110 4.800 0.310 RESID 107 (T): CA 59.832 59.832 60.520 -0.688 RESID 107 (T): CB 66.671 66.671 71.088 -4.417 RESID 107 (T): H 9.433 9.433 8.362 1.071 RESID 108 (K): N 129.114 129.114 124.057 5.057 RESID 108 (K): HA 4.824 4.824 4.678 0.146 RESID 108 (K): CA 52.194 52.194 55.200 -3.006 RESID 108 (K): CB 34.388 34.388 36.282 -1.894 RESID 108 (K): H 9.410 9.410 8.949 0.461 RESID 109 (L): N 129.323 129.323 125.235 4.088 RESID 109 (L): HA 4.704 4.704 4.491 0.213 RESID 109 (L): CA 52.108 52.108 54.521 -2.413 RESID 109 (L): CB 39.655 39.655 42.894 -3.239 RESID 109 (L): H 8.862 8.862 8.415 0.447 RESID 110 (L): N 129.123 129.123 128.478 0.645 RESID 110 (L): HA 4.223 4.223 4.218 0.005 RESID 110 (L): CA 53.782 53.782 56.887 -3.105 RESID 110 (L): CB 40.661 40.661 42.641 -1.980 RESID 110 (L): H 8.373 8.373 8.585 -0.212 RESID 111 (S): N 114.587 114.587 109.801 4.786 RESID 111 (S): HA 4.557 4.557 4.552 0.005 RESID 111 (S): CA 53.889 53.889 57.881 -3.992 RESID 111 (S): CB 61.830 61.830 64.968 -3.138 RESID 111 (S): H 8.400 8.400 7.564 0.836 RESID 112 (A): N 118.269 118.269 122.722 -4.453 RESID 112 (A): HA 4.309 4.309 4.247 0.062 RESID 112 (A): CA 51.214 51.214 54.441 -3.227 RESID 112 (A): CB 16.588 16.588 18.830 -2.242 RESID 112 (A): H 8.556 8.556 8.520 0.036 RESID 113 (T): N 102.878 102.878 104.047 -1.169 RESID 113 (T): HA 4.662 4.662 4.425 0.237 RESID 113 (T): CA 58.689 58.689 61.259 -2.570 RESID 113 (T): CB 67.905 67.905 69.326 -1.421 RESID 113 (T): H 8.065 8.065 7.548 0.517 RESID 114 (E): N 126.514 126.514 119.783 6.731 RESID 114 (E): HA 5.014 5.014 4.680 0.334 RESID 114 (E): CA 54.007 54.007 56.845 -2.838 RESID 114 (E): CB 32.913 32.913 33.704 -0.791 RESID 114 (E): H 7.357 7.357 7.735 -0.378 RESID 115 (L): N 128.058 128.058 121.036 7.022 RESID 115 (L): HA 4.922 4.922 5.025 -0.103 RESID 115 (L): CA 51.324 51.324 52.810 -1.486 RESID 115 (L): CB 44.139 44.139 45.528 -1.389 RESID 115 (L): H 8.930 8.930 8.105 0.825 RESID 116 (Q): N 126.540 126.540 118.898 7.642 RESID 116 (Q): HA 5.715 5.715 5.311 0.404 RESID 116 (Q): CA 51.700 51.700 54.369 -2.669 RESID 116 (Q): CB 32.292 32.292 33.334 -1.042 RESID 116 (Q): H 9.221 9.221 8.958 0.263 RESID 117 (T): N 125.213 125.213 119.049 6.164 RESID 117 (T): HA 5.353 5.353 5.384 -0.031 RESID 117 (T): CA 58.926 58.926 61.074 -2.148 RESID 117 (T): CB 68.948 68.948 72.615 -3.667 RESID 117 (T): H 9.030 9.030 8.947 0.083 RESID 118 (T): N 127.799 127.799 118.592 9.207 RESID 118 (T): HA 5.527 5.527 5.175 0.352 RESID 118 (T): CA 59.201 59.201 61.840 -2.639 RESID 118 (T): CB 67.721 67.721 72.181 -4.460 RESID 118 (T): H 9.459 9.459 9.027 0.432 RESID 119 (T): N 129.258 129.258 121.018 8.240 RESID 119 (T): HA 4.885 4.885 4.648 0.237 RESID 119 (T): CA 58.463 58.463 61.116 -2.653 RESID 119 (T): CB 67.459 67.459 70.790 -3.331 RESID 119 (T): H 9.147 9.147 8.903 0.244 RESID 120 (S): N 123.389 123.389 122.245 1.144 RESID 120 (S): HA 5.328 5.328 4.950 0.378 RESID 120 (S): CA 54.386 54.386 57.262 -2.876 RESID 120 (S): CB 63.031 63.031 64.355 -1.324 RESID 120 (S): H 8.786 8.786 8.451 0.335 RESID 121 (F): N 121.245 121.245 124.701 -3.456 RESID 121 (F): HA 5.112 5.112 4.732 0.380 RESID 121 (F): CA 53.192 53.192 56.867 -3.675 RESID 121 (F): CB 40.265 40.265 40.170 0.095 RESID 121 (F): H 8.831 8.831 9.135 -0.304 RESID 122 (D): N 124.765 124.765 125.284 -0.519 RESID 122 (D): HA 4.840 4.840 4.930 -0.090 RESID 122 (D): CA 49.837 49.837 53.637 -3.800 RESID 122 (D): CB 38.485 38.485 41.510 -3.025 RESID 122 (D): H 8.819 8.819 8.868 -0.049 RESID 123 (F): N 124.303 124.303 123.133 1.170 RESID 123 (F): HA 4.674 4.674 4.485 0.189 RESID 123 (F): CA 57.798 57.798 58.581 -0.783 RESID 123 (F): CB 35.540 35.540 38.298 -2.758 RESID 123 (F): H 8.262 8.262 8.127 0.135 RESID 124 (Q): N 120.792 120.792 117.606 3.186 RESID 124 (Q): HA 4.434 4.434 4.360 0.074 RESID 124 (Q): CA 56.083 56.083 57.417 -1.335 RESID 124 (Q): CB 27.129 27.129 28.931 -1.802 RESID 124 (Q): H 8.954 8.954 8.746 0.208 RESID 125 (V): N 114.091 114.091 111.473 2.618 RESID 125 (V): HA 4.409 4.409 4.348 0.061 RESID 125 (V): CA 59.298 59.298 62.219 -2.921 RESID 125 (V): CB 32.572 32.572 33.426 -0.854 RESID 125 (V): H 7.026 7.026 7.608 -0.582 RESID 126 (L): N 125.158 125.158 124.338 0.820 RESID 126 (L): HA 4.475 4.475 4.364 0.111 RESID 126 (L): CA 53.175 53.175 55.321 -2.146 RESID 126 (L): CB 42.054 42.054 42.854 -0.800 RESID 126 (L): H 8.106 8.106 7.952 0.154 RESID 127 (D): N 130.026 130.026 128.771 1.255 RESID 127 (D): HA 4.841 4.841 4.617 0.224 RESID 127 (D): CA 50.198 50.198 55.369 -5.171 RESID 127 (D): CB 37.689 37.689 40.190 -2.501 RESID 127 (D): H 9.129 9.129 8.757 0.372 RESID 128 (V): N 128.833 128.833 124.408 4.425 RESID 128 (V): HA 3.524 3.524 3.589 -0.065 RESID 128 (V): CA 63.668 63.668 66.238 -2.570 RESID 128 (V): CB 29.495 29.495 31.708 -2.213 RESID 128 (V): H 8.288 8.288 7.786 0.502 RESID 129 (K): N 123.914 123.914 119.756 4.158 RESID 129 (K): HA 4.043 4.043 4.000 0.043 RESID 129 (K): CA 56.789 56.789 58.849 -2.059 RESID 129 (K): CB 28.937 28.937 31.575 -2.638 RESID 129 (K): H 8.226 8.226 8.255 -0.029 RESID 130 (K): N 121.888 121.888 117.783 4.105 RESID 130 (K): HA 4.085 4.085 4.182 -0.097 RESID 130 (K): CA 56.146 56.146 57.977 -1.831 RESID 130 (K): CB 30.340 30.340 32.788 -2.448 RESID 130 (K): H 7.590 7.590 7.690 -0.100 RESID 131 (A): N 123.088 123.088 123.107 -0.019 RESID 131 (A): HA 3.927 3.927 4.020 -0.093 RESID 131 (A): CA 52.402 52.402 55.285 -2.883 RESID 131 (A): CB 16.447 16.447 18.247 -1.800 RESID 131 (A): H 8.506 8.506 8.219 0.287 RESID 132 (S): N 110.456 110.456 112.043 -1.587 RESID 132 (S): HA 4.117 4.117 4.249 -0.132 RESID 132 (S): CA 58.289 58.289 58.924 -0.635 RESID 132 (S): CB 61.034 61.034 62.778 -1.744 RESID 132 (S): H 7.986 7.986 7.697 0.289 RESID 133 (Q): N 119.034 119.034 118.231 0.803 RESID 133 (Q): HA 4.402 4.402 4.398 0.004 RESID 133 (Q): CA 52.525 52.525 54.345 -1.820 RESID 133 (Q): CB 27.234 27.234 29.526 -2.292 RESID 133 (Q): H 7.233 7.233 7.838 -0.605 RESID 134 (L): N 123.291 123.291 120.833 2.458 RESID 134 (L): HA 4.393 4.393 4.524 -0.131 RESID 134 (L): CA 52.316 52.316 53.289 -0.973 RESID 134 (L): CB 38.847 38.847 42.820 -3.973 RESID 134 (L): H 7.411 7.411 7.490 -0.079 RESID 135 (E): N 128.446 128.446 125.778 2.668 RESID 135 (E): HA 3.946 3.946 3.860 0.086 RESID 135 (E): CA 57.384 57.384 59.660 -2.276 RESID 135 (E): CB 27.296 27.296 29.708 -2.412 RESID 135 (E): H 8.986 8.986 9.120 -0.134 RESID 136 (H): N 117.593 117.593 114.712 2.881 RESID 136 (H): HA 4.383 4.383 4.451 -0.068 RESID 136 (H): CA 56.685 56.685 57.994 -1.309 RESID 136 (H): CB 28.413 28.413 29.184 -0.771 RESID 136 (H): H 9.226 9.226 8.577 0.649 RESID 137 (L): N 115.463 115.463 118.745 -3.282 RESID 137 (L): HA 4.507 4.507 4.642 -0.135 RESID 137 (L): CA 51.948 51.948 54.162 -2.214 RESID 137 (L): CB 39.807 39.807 42.663 -2.856 RESID 137 (L): H 7.090 7.090 7.674 -0.584 RESID 138 (K): N 124.686 124.686 121.143 3.543 RESID 138 (K): HA 4.169 4.169 4.062 0.107 RESID 138 (K): CA 57.158 57.158 58.512 -1.354 RESID 138 (K): CB 30.088 30.088 31.958 -1.870 RESID 138 (K): H 7.698 7.698 7.721 -0.023 RESID 139 (N): N 118.077 118.077 113.338 4.739 RESID 139 (N): HA 4.673 4.673 4.699 -0.026 RESID 139 (N): CA 51.782 51.782 53.433 -1.651 RESID 139 (N): CB 35.817 35.817 38.829 -3.012 RESID 139 (N): H 8.485 8.485 8.328 0.157 RESID 140 (I): N 120.880 120.880 120.042 0.838 RESID 140 (I): HA 4.030 4.030 4.359 -0.329 RESID 140 (I): CA 59.566 59.566 60.258 -0.692 RESID 140 (I): CB 35.774 35.774 39.303 -3.529 RESID 140 (I): H 7.549 7.549 7.789 -0.240 RESID 141 (G): N 110.676 110.676 115.543 -4.867 RESID 141 (G): CA 44.664 44.664 44.339 0.325 RESID 141 (G): H 7.663 7.663 8.910 -1.247 RESID 142 (L): N 123.857 123.857 123.660 0.197 RESID 142 (L): HA 3.693 3.693 3.729 -0.036 RESID 142 (L): CA 55.193 55.193 57.292 -2.099 RESID 142 (L): CB 40.609 40.609 41.301 -0.692 RESID 142 (L): H 8.496 8.496 7.520 0.976 RESID 143 (E): N 118.407 118.407 116.352 2.055 RESID 143 (E): HA 3.786 3.786 3.754 0.032 RESID 143 (E): CA 57.222 57.222 58.935 -1.713 RESID 143 (E): CB 26.513 26.513 28.784 -2.271 RESID 143 (E): H 8.672 8.672 8.560 0.112 RESID 144 (N): N 118.477 118.477 115.071 3.406 RESID 144 (N): HA 4.442 4.442 4.680 -0.238 RESID 144 (N): CA 52.712 52.712 52.961 -0.249 RESID 144 (N): CB 35.955 35.955 39.583 -3.628 RESID 144 (N): H 7.656 7.656 7.654 0.002 RESID 145 (L): N 125.354 125.354 121.426 3.928 RESID 145 (L): HA 3.797 3.797 3.834 -0.037 RESID 145 (L): CA 56.323 56.323 57.342 -1.019 RESID 145 (L): CB 39.573 39.573 42.135 -2.562 RESID 145 (L): H 7.758 7.758 7.338 0.420 RESID 146 (L): N 116.372 116.372 118.215 -1.843 RESID 146 (L): HA 3.876 3.876 3.931 -0.055 RESID 146 (L): CA 53.243 53.243 55.569 -2.326 RESID 146 (L): CB 38.897 38.897 40.126 -1.229 RESID 146 (L): H 7.242 7.242 7.538 -0.296 RESID 147 (K): N 120.054 120.054 118.017 2.037 RESID 147 (K): HA 4.312 4.312 4.506 -0.194 RESID 147 (K): CA 54.623 54.623 55.172 -0.549 RESID 147 (K): CB 30.260 30.260 33.479 -3.219 RESID 147 (K): H 7.185 7.185 8.219 -1.034 RESID 148 (N): N 119.498 119.498 117.227 2.271 RESID 148 (N): HA 4.962 4.962 4.866 0.096 RESID 148 (N): CA 49.774 49.774 52.260 -2.486 RESID 148 (N): CB 39.486 39.486 40.755 -1.269 RESID 148 (N): H 7.698 7.698 7.590 0.108 RESID 149 (E): N 122.834 122.834 118.053 4.781 RESID 149 (E): HA 4.601 4.601 4.373 0.228 RESID 149 (E): CA 52.219 52.219 54.495 -2.276 RESID 149 (E): CB 26.810 26.810 28.640 -1.830 RESID 149 (E): H 8.767 8.767 8.704 0.063 RESID 150 (P): HA 3.608 3.608 2.976 0.632 RESID 150 (P): CA 63.242 63.242 64.400 -1.158 RESID 150 (P): CB 28.095 28.095 31.141 -3.046 RESID 151 (S): N 112.839 112.839 110.717 2.122 RESID 151 (S): HA 3.835 3.835 4.541 -0.706 RESID 151 (S): CA 59.270 59.270 58.456 0.814 RESID 151 (S): CB 59.451 59.451 63.145 -3.694 RESID 151 (S): H 8.519 8.519 7.838 0.681 RESID 152 (K): N 126.710 126.710 123.257 3.453 RESID 152 (K): HA 4.248 4.248 4.097 0.151 RESID 152 (K): CA 55.765 55.765 59.806 -4.041 RESID 152 (K): CB 30.257 30.257 32.776 -2.519 RESID 152 (K): H 7.006 7.006 7.510 -0.504 RESID 153 (Y): N 123.239 123.239 117.373 5.866 RESID 153 (Y): HA 4.258 4.258 4.376 -0.118 RESID 153 (Y): CA 59.309 59.309 58.857 0.452 RESID 153 (Y): CB 36.334 36.334 37.248 -0.914 RESID 153 (Y): H 8.058 8.058 8.578 -0.520 RESID 154 (I): N 120.253 120.253 120.930 -0.677 RESID 154 (I): HA 3.373 3.373 3.189 0.184 RESID 154 (I): CA 63.114 63.114 65.075 -1.961 RESID 154 (I): CB 35.948 35.948 37.163 -1.214 RESID 154 (I): H 8.193 8.193 7.780 0.413 RESID 155 (S): N 117.178 117.178 115.119 2.059 RESID 155 (S): HA 4.091 4.091 4.025 0.066 RESID 155 (S): CA 59.961 59.961 61.681 -1.720 RESID 155 (S): CB 60.148 60.148 62.816 -2.668 RESID 155 (S): H 8.020 8.020 7.763 0.257 RESID 156 (D): N 125.479 125.479 120.830 4.649 RESID 156 (D): HA 4.427 4.427 4.451 -0.024 RESID 156 (D): CA 54.760 54.760 56.575 -1.815 RESID 156 (D): CB 37.873 37.873 40.839 -2.966 RESID 156 (D): H 8.638 8.638 7.422 1.216 RESID 157 (R): N 121.542 121.542 119.721 1.821 RESID 157 (R): HA 4.111 4.111 4.000 0.111 RESID 157 (R): CA 55.928 55.928 58.835 -2.907 RESID 157 (R): CB 27.816 27.816 29.877 -2.061 RESID 157 (R): H 7.888 7.888 8.036 -0.148 RESID 158 (L): N 124.257 124.257 118.899 5.358 RESID 158 (L): HA 4.271 4.271 4.328 -0.057 RESID 158 (L): CA 55.213 55.213 57.687 -2.474 RESID 158 (L): CB 38.945 38.945 40.918 -1.973 RESID 158 (L): H 8.442 8.442 7.765 0.677 RESID 159 (A): N 124.146 124.146 120.030 4.116 RESID 159 (A): HA 4.332 4.332 4.140 0.192 RESID 159 (A): CA 51.432 51.432 54.124 -2.692 RESID 159 (A): CB 15.907 15.907 18.951 -3.044 RESID 159 (A): H 8.086 8.086 7.347 0.739 RESID 160 (N): N 118.093 118.093 117.277 0.816 RESID 160 (N): HA 4.992 4.992 4.582 0.410 RESID 160 (N): CA 50.577 50.577 52.980 -2.403 RESID 160 (N): CB 37.733 37.733 37.470 0.263 RESID 160 (N): H 7.445 7.445 8.212 -0.767 RESID 161 (G): N 108.365 108.365 106.181 2.184 RESID 161 (G): CA 43.646 43.646 45.804 -2.158 RESID 161 (G): H 7.743 7.743 8.361 -0.618 RESID 162 (A): N 123.928 123.928 120.449 3.479 RESID 162 (A): HA 4.873 4.873 5.163 -0.290 RESID 162 (A): CA 49.526 49.526 50.904 -1.378 RESID 162 (A): CB 18.060 18.060 21.737 -3.677 RESID 162 (A): H 8.035 8.035 7.458 0.577 RESID 163 (T): N 113.286 113.286 110.532 2.754 RESID 163 (T): HA 4.703 4.703 4.694 0.009 RESID 163 (T): CA 57.791 57.791 60.188 -2.397 RESID 163 (T): CB 68.974 68.974 71.217 -2.243 RESID 163 (T): H 8.451 8.451 8.427 0.024 RESID 164 (E): N 125.905 125.905 119.419 6.486 RESID 164 (E): HA 5.060 5.060 4.873 0.187 RESID 164 (E): CA 53.585 53.585 54.609 -1.024 RESID 164 (E): CB 29.211 29.211 32.277 -3.066 RESID 164 (E): H 8.716 8.716 8.474 0.242 N HA C CA CB H RESID 3 (A): 4.496 -0.067 ----- -1.144 -3.919 -0.075 RESID 4 (T): 0.844 -0.461 ----- -2.746 -2.000 -0.034 RESID 5 (K): 6.106 -0.029 ----- -1.609 -4.543 -0.013 RESID 6 (T): 3.705 -0.075 ----- -2.420 -1.470 -0.014 RESID 7 (E): 0.285 -0.494 ----- -1.137 -3.203 -0.144 RESID 8 (K): 3.751 ----- ----- -1.681 -3.197 -0.019 RESID 9 (D): 4.381 -0.521 ----- -1.829 -3.522 -0.103 RESID 10 (T): 1.814 -0.255 ----- -2.293 -2.989 -0.264 RESID 11 (L): 2.790 -0.276 ----- -1.590 -4.605 -0.049 RESID 12 (Q): 1.566 -0.024 ----- -3.065 -2.416 -0.194 RESID 13 (S): 5.089 -0.645 ----- -1.587 -2.646 -0.543 RESID 14 (A): 4.039 -0.377 ----- -2.268 -1.879 -0.492 RESID 15 (L): 8.398 -0.360 ----- -2.421 -3.890 -0.565 RESID 16 (P): ----- -0.110 ----- -2.309 -2.603 ----- RESID 17 (V): 6.484 -0.180 ----- -0.718 -2.674 0.062 RESID 18 (I): 5.476 -0.145 ----- -2.025 -1.920 -0.256 RESID 19 (E): 4.422 -0.363 ----- -1.989 -4.462 -0.038 RESID 20 (N): 3.199 -0.349 ----- -2.094 -4.227 -0.010 RESID 21 (A): 4.357 -0.417 ----- -0.655 -3.716 0.104 RESID 22 (E): 1.812 0.073 ----- -2.342 -0.401 -0.141 RESID 23 (K): 2.415 -0.242 ----- -0.183 -4.006 0.265 RESID 24 (N): -0.380 -0.149 ----- -2.487 -1.185 -0.292 RESID 25 (T): 2.768 -0.039 ----- -1.224 -3.301 0.175 RESID 26 (V): 1.145 0.222 ----- -2.266 -0.784 -0.441 RESID 27 (V): 3.495 -0.035 ----- -3.165 0.121 0.459 RESID 28 (T): 2.735 0.362 ----- -2.280 -2.804 0.038 RESID 29 (K): 5.484 0.222 ----- -3.021 -1.797 0.170 RESID 30 (T): 4.401 0.794 ----- -2.449 -2.461 0.512 RESID 31 (L): 2.900 0.194 ----- -3.330 -3.115 1.266 RESID 32 (V): 6.915 0.042 ----- -1.719 -2.852 0.787 RESID 33 (L): 4.743 0.124 ----- -2.160 -4.560 0.406 RESID 34 (P): ----- 0.034 ----- -1.923 -2.356 ----- RESID 35 (K): 10.259 0.150 ----- -2.361 -1.795 0.437 RESID 36 (S): 6.928 0.305 ----- -3.535 -1.976 0.162 RESID 37 (D): 7.293 -0.029 ----- -1.164 -2.540 0.229 RESID 38 (D): 0.913 -0.168 ----- -3.206 -3.578 -0.147 RESID 39 (G): 0.471 ----- ----- -2.725 ----- 0.062 RESID 40 (S): 4.740 0.261 ----- -1.459 -2.755 0.607 RESID 41 (Q): -2.728 0.291 ----- -2.610 -2.299 0.446 RESID 42 (Q): 8.816 0.918 ----- -2.471 -2.078 0.634 RESID 43 (T): 8.209 0.642 ----- -2.514 -3.066 1.088 RESID 44 (Q): 4.873 0.342 ----- -3.373 -3.917 1.291 RESID 45 (T): 3.428 0.515 ----- -2.414 -2.582 0.493 RESID 46 (I): 9.944 0.107 ----- -1.986 -0.996 0.610 RESID 47 (T): 1.026 0.725 ----- -1.826 -1.910 0.023 RESID 48 (Y): 7.210 0.077 ----- -2.917 -2.099 1.135 RESID 49 (K): 5.945 -0.040 ----- -3.103 -1.331 -0.200 RESID 50 (D): 8.607 -0.498 ----- -0.273 -5.873 0.950 RESID 51 (K): 6.245 0.074 ----- -2.383 -4.130 0.190 RESID 52 (T): 5.274 0.172 ----- -1.652 -2.361 0.877 RESID 53 (F): 4.600 -0.404 ----- -1.071 0.516 0.524 RESID 54 (L): -1.204 0.668 ----- -3.246 -2.244 0.785 RESID 55 (S): 6.626 0.376 ----- -1.567 -3.201 1.050 RESID 56 (L): 2.304 0.296 ----- -2.838 -0.616 0.337 RESID 57 (A): 0.679 0.367 ----- -1.855 -1.281 0.929 RESID 58 (I): -0.250 0.142 ----- -2.273 -0.245 0.493 RESID 59 (Q): 4.606 0.476 ----- -3.754 -0.821 0.466 RESID 60 (Q): 10.272 0.565 ----- -3.567 -3.402 0.432 RESID 61 (K): 4.962 0.451 ----- -3.383 -2.486 0.282 RESID 62 (R): 1.850 0.049 ----- -1.855 -1.783 1.227 RESID 63 (P): ----- 0.619 ----- -3.104 -2.339 ----- RESID 64 (V): 5.347 -0.451 ----- -0.610 -4.450 -0.552 RESID 65 (S): 6.382 -0.173 ----- -4.184 -1.612 -0.534 RESID 66 (D): 2.136 -0.315 ----- -0.085 -3.051 0.843 RESID 67 (E): 1.989 -0.100 ----- -0.695 -3.194 0.170 RESID 68 (L): 5.019 -0.182 ----- -1.977 -2.769 0.121 RESID 69 (K): 2.798 0.006 ----- -2.221 -1.913 0.192 RESID 70 (T): 2.312 -0.058 ----- -2.380 -2.546 0.369 RESID 71 (Y): 3.114 -0.045 ----- -1.704 -1.626 -0.303 RESID 72 (I): 6.249 -0.089 ----- -2.576 -1.663 0.349 RESID 73 (D): 6.752 0.019 ----- -1.865 -2.707 1.166 RESID 74 (Q): -0.310 0.229 ----- -3.211 -1.296 -0.359 RESID 75 (H): 3.123 0.028 ----- -2.896 -4.404 0.329 RESID 76 (G): 6.863 ----- ----- -2.884 ----- 1.667 RESID 77 (V): 3.089 -0.107 ----- -0.891 -2.178 0.303 RESID 78 (E): 6.637 0.167 ----- -1.612 -2.953 0.228 RESID 79 (E): 5.490 -0.010 ----- -2.371 -1.347 0.663 RESID 80 (T): 4.337 0.141 ----- -1.021 -4.131 -0.125 RESID 81 (Q): 4.203 0.180 ----- -2.264 -2.318 1.078 RESID 82 (K): 1.266 0.138 ----- -1.349 -1.761 0.117 RESID 83 (A): 5.422 0.166 ----- -1.368 -2.199 0.021 RESID 84 (L): 5.924 0.070 ----- -1.759 -2.518 1.262 RESID 85 (L): 5.128 0.151 ----- -1.731 -2.954 0.362 RESID 86 (E): 5.407 0.031 ----- -1.784 -3.012 -0.225 RESID 87 (A): 0.694 0.071 ----- -2.802 -2.591 0.382 RESID 88 (E): 4.431 0.202 ----- -2.376 -1.290 -0.443 RESID 89 (E): 2.078 -0.056 ----- -3.105 -2.161 -0.067 RESID 90 (K): 0.698 0.049 ----- -2.862 -2.318 -0.185 RESID 91 (D): 1.964 0.045 ----- -3.171 -2.935 -0.623 RESID 92 (K): 1.414 0.140 ----- -2.749 -2.442 -0.079 RESID 93 (S): 3.700 0.180 ----- -2.037 -2.919 0.473 RESID 94 (I): 5.568 0.049 ----- -2.740 -2.945 0.288 RESID 95 (I): 2.866 0.065 ----- -2.959 -1.714 -0.010 RESID 96 (E): 1.086 -0.014 ----- -2.736 -2.413 -0.242 RESID 97 (A): 2.025 -0.005 ----- -2.192 -2.588 -0.255 RESID 98 (R): 1.177 0.031 ----- -1.036 -1.607 0.251 RESID 99 (K): 2.387 -0.026 ----- -1.032 -2.479 -0.026 RESID 100 (L): 2.639 -0.061 ----- -2.037 -3.558 0.002 RESID 101 (A): 3.879 0.022 ----- -2.358 -2.575 -0.523 RESID 102 (G): 4.300 ----- ----- -1.312 ----- 1.228 RESID 103 (F): 1.803 -0.128 ----- -2.851 -2.450 -0.040 RESID 104 (K): 6.165 -0.368 ----- -1.395 -2.856 -0.425 RESID 105 (L): 4.642 0.183 ----- -1.653 -1.489 0.202 RESID 106 (E): 3.874 0.133 ----- -2.093 -1.921 -0.062 RESID 107 (T): 14.053 0.310 ----- -0.688 -4.417 1.071 RESID 108 (K): 5.057 0.146 ----- -3.006 -1.894 0.461 RESID 109 (L): 4.088 0.213 ----- -2.413 -3.239 0.447 RESID 110 (L): 0.645 0.005 ----- -3.105 -1.980 -0.212 RESID 111 (S): 4.786 0.005 ----- -3.992 -3.138 0.836 RESID 112 (A): -4.453 0.062 ----- -3.227 -2.242 0.036 RESID 113 (T): -1.169 0.237 ----- -2.570 -1.421 0.517 RESID 114 (E): 6.731 0.334 ----- -2.838 -0.791 -0.378 RESID 115 (L): 7.022 -0.103 ----- -1.486 -1.389 0.825 RESID 116 (Q): 7.642 0.404 ----- -2.669 -1.042 0.263 RESID 117 (T): 6.164 -0.031 ----- -2.148 -3.667 0.083 RESID 118 (T): 9.207 0.352 ----- -2.639 -4.460 0.432 RESID 119 (T): 8.240 0.237 ----- -2.653 -3.331 0.244 RESID 120 (S): 1.144 0.378 ----- -2.876 -1.324 0.335 RESID 121 (F): -3.456 0.380 ----- -3.675 0.095 -0.304 RESID 122 (D): -0.519 -0.090 ----- -3.800 -3.025 -0.049 RESID 123 (F): 1.170 0.189 ----- -0.783 -2.758 0.135 RESID 124 (Q): 3.186 0.074 ----- -1.335 -1.802 0.208 RESID 125 (V): 2.618 0.061 ----- -2.921 -0.854 -0.582 RESID 126 (L): 0.820 0.111 ----- -2.146 -0.800 0.154 RESID 127 (D): 1.255 0.224 ----- -5.171 -2.501 0.372 RESID 128 (V): 4.425 -0.065 ----- -2.570 -2.213 0.502 RESID 129 (K): 4.158 0.043 ----- -2.059 -2.638 -0.029 RESID 130 (K): 4.105 -0.097 ----- -1.831 -2.448 -0.100 RESID 131 (A): -0.019 -0.093 ----- -2.883 -1.800 0.287 RESID 132 (S): -1.587 -0.132 ----- -0.635 -1.744 0.289 RESID 133 (Q): 0.803 0.004 ----- -1.820 -2.292 -0.605 RESID 134 (L): 2.458 -0.131 ----- -0.973 -3.973 -0.079 RESID 135 (E): 2.668 0.086 ----- -2.276 -2.412 -0.134 RESID 136 (H): 2.881 -0.068 ----- -1.309 -0.771 0.649 RESID 137 (L): -3.282 -0.135 ----- -2.214 -2.856 -0.584 RESID 138 (K): 3.543 0.107 ----- -1.354 -1.870 -0.023 RESID 139 (N): 4.739 -0.026 ----- -1.651 -3.012 0.157 RESID 140 (I): 0.838 -0.329 ----- -0.692 -3.529 -0.240 RESID 141 (G): -4.867 ----- ----- 0.325 ----- -1.247 RESID 142 (L): 0.197 -0.036 ----- -2.099 -0.692 0.976 RESID 143 (E): 2.055 0.032 ----- -1.713 -2.271 0.112 RESID 144 (N): 3.406 -0.238 ----- -0.249 -3.628 0.002 RESID 145 (L): 3.928 -0.037 ----- -1.019 -2.562 0.420 RESID 146 (L): -1.843 -0.055 ----- -2.326 -1.229 -0.296 RESID 147 (K): 2.037 -0.194 ----- -0.549 -3.219 -1.034 RESID 148 (N): 2.271 0.096 ----- -2.486 -1.269 0.108 RESID 149 (E): 4.781 0.228 ----- -2.276 -1.830 0.063 RESID 150 (P): ----- 0.632 ----- -1.158 -3.046 ----- RESID 151 (S): 2.122 -0.706 ----- 0.814 -3.694 0.681 RESID 152 (K): 3.453 0.151 ----- -4.041 -2.519 -0.504 RESID 153 (Y): 5.866 -0.118 ----- 0.452 -0.914 -0.520 RESID 154 (I): -0.677 0.184 ----- -1.961 -1.214 0.413 RESID 155 (S): 2.059 0.066 ----- -1.720 -2.668 0.257 RESID 156 (D): 4.649 -0.024 ----- -1.815 -2.966 1.216 RESID 157 (R): 1.821 0.111 ----- -2.907 -2.061 -0.148 RESID 158 (L): 5.358 -0.057 ----- -2.474 -1.973 0.677 RESID 159 (A): 4.116 0.192 ----- -2.692 -3.044 0.739 RESID 160 (N): 0.816 0.410 ----- -2.403 0.263 -0.767 RESID 161 (G): 2.184 ----- ----- -2.158 ----- -0.618 RESID 162 (A): 3.479 -0.290 ----- -1.378 -3.677 0.577 RESID 163 (T): 2.754 0.009 ----- -2.397 -2.243 0.024 RESID 164 (E): 6.486 0.187 ----- -1.024 -3.066 0.242 DATA CS_STAT_INFO N RMS: 4.561 ppm Count: 158 Average Difference: -3.506 +/- 2.925 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 157 Average Difference: -0.045 +/- 0.272 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: 2.310 ppm Count: 163 Average Difference: 2.110 +/- 0.942 ppm DATA CS_STAT_INFO CB RMS: 2.666 ppm Count: 158 Average Difference: 2.434 +/- 1.089 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 158 Average Difference: -0.186 +/- 0.504 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.675 4.675 5.133 -0.458 RESID 2 (P): CA 60.808 60.808 63.184 -2.377 RESID 2 (P): CB 30.070 30.070 33.169 -3.099 RESID 3 (A): N 126.741 126.741 121.899 4.842 RESID 3 (A): HA 4.494 4.494 4.486 0.008 RESID 3 (A): CA 50.202 50.202 51.314 -1.112 RESID 3 (A): CB 16.818 16.818 20.663 -3.845 RESID 3 (A): H 8.440 8.440 8.322 0.118 RESID 4 (T): N 116.015 116.015 114.961 1.054 RESID 4 (T): HA 4.393 4.393 4.390 0.003 RESID 4 (T): CA 59.148 59.148 62.165 -3.017 RESID 4 (T): CB 67.580 67.580 69.249 -1.669 RESID 4 (T): H 8.050 8.050 8.209 -0.159 RESID 5 (K): N 126.350 126.350 120.793 5.557 RESID 5 (K): HA 4.505 4.505 4.714 -0.209 RESID 5 (K): CA 53.917 53.917 55.230 -1.313 RESID 5 (K): CB 30.684 30.684 34.780 -4.096 RESID 5 (K): H 8.332 8.332 8.314 0.018 RESID 6 (T): N 118.124 118.124 113.562 4.562 RESID 6 (T): HA 4.440 4.440 4.559 -0.119 RESID 6 (T): CA 59.282 59.282 62.005 -2.723 RESID 6 (T): CB 67.685 67.685 70.091 -2.405 RESID 6 (T): H 8.283 8.283 8.355 -0.072 RESID 7 (E): N 125.934 125.934 125.661 0.273 RESID 7 (E): HA 4.344 4.344 4.591 -0.247 RESID 7 (E): CA 54.181 54.181 55.812 -1.631 RESID 7 (E): CB 27.816 27.816 30.371 -2.555 RESID 7 (E): H 8.487 8.487 8.503 -0.016 RESID 8 (K): N 123.945 123.945 120.129 3.816 RESID 8 (K): CA 53.935 53.935 55.558 -1.623 RESID 8 (K): CB 30.565 30.565 32.753 -2.188 RESID 8 (K): H 8.278 8.278 8.245 0.033 RESID 9 (D): N 123.624 123.624 120.067 3.557 RESID 9 (D): HA 4.339 4.339 4.818 -0.479 RESID 9 (D): CA 52.123 52.123 53.303 -1.179 RESID 9 (D): CB 38.933 38.933 42.355 -3.422 RESID 9 (D): H 8.277 8.277 8.405 -0.128 RESID 10 (T): N 116.812 116.812 114.121 2.691 RESID 10 (T): HA 4.349 4.349 4.624 -0.275 RESID 10 (T): CA 59.634 59.634 61.952 -2.318 RESID 10 (T): CB 67.254 67.254 69.179 -1.925 RESID 10 (T): H 8.049 8.049 8.193 -0.144 RESID 11 (L): N 126.610 126.610 124.484 2.126 RESID 11 (L): HA 4.392 4.392 4.435 -0.043 RESID 11 (L): CA 53.078 53.078 55.247 -2.169 RESID 11 (L): CB 39.633 39.633 42.547 -2.914 RESID 11 (L): H 8.191 8.191 8.200 -0.009 RESID 12 (Q): N 123.274 123.274 119.883 3.391 RESID 12 (Q): HA 4.382 4.382 4.761 -0.379 RESID 12 (Q): CA 53.574 53.574 54.831 -1.257 RESID 12 (Q): CB 26.803 26.803 30.691 -3.888 RESID 12 (Q): H 8.280 8.280 8.676 -0.396 RESID 13 (S): N 119.027 119.027 115.769 3.258 RESID 13 (S): HA 4.471 4.471 4.542 -0.071 RESID 13 (S): CA 55.869 55.869 58.026 -2.157 RESID 13 (S): CB 61.424 61.424 63.739 -2.314 RESID 13 (S): H 8.178 8.178 8.806 -0.628 RESID 14 (A): N 128.314 128.314 125.057 3.257 RESID 14 (A): HA 4.434 4.434 4.740 -0.306 RESID 14 (A): CA 49.696 49.696 52.070 -2.374 RESID 14 (A): CB 17.081 17.081 19.448 -2.367 RESID 14 (A): H 8.195 8.195 8.506 -0.311 RESID 15 (L): N 125.175 125.175 120.220 4.955 RESID 15 (L): HA 4.640 4.640 4.824 -0.184 RESID 15 (L): CA 50.604 50.604 53.569 -2.966 RESID 15 (L): CB 39.467 39.467 43.349 -3.882 RESID 15 (L): H 8.050 8.050 8.760 -0.710 RESID 16 (P): HA 4.504 4.504 4.672 -0.168 RESID 16 (P): CA 60.631 60.631 62.853 -2.222 RESID 16 (P): CB 29.658 29.658 32.297 -2.639 RESID 17 (V): N 123.223 123.223 117.104 6.119 RESID 17 (V): HA 4.134 4.134 4.334 -0.200 RESID 17 (V): CA 59.827 59.827 61.460 -1.633 RESID 17 (V): CB 30.377 30.377 32.760 -2.383 RESID 17 (V): H 8.134 8.134 8.048 0.086 RESID 18 (I): N 127.777 127.777 121.195 6.582 RESID 18 (I): HA 4.243 4.243 4.483 -0.240 RESID 18 (I): CA 58.322 58.322 61.558 -3.236 RESID 18 (I): CB 36.254 36.254 38.317 -2.063 RESID 18 (I): H 8.187 8.187 8.398 -0.211 RESID 19 (E): N 128.148 128.148 122.233 5.915 RESID 19 (E): HA 4.337 4.337 4.516 -0.179 RESID 19 (E): CA 54.091 54.091 55.843 -1.752 RESID 19 (E): CB 28.176 28.176 30.561 -2.385 RESID 19 (E): H 8.475 8.475 8.344 0.131 RESID 20 (N): N 122.788 122.788 117.156 5.632 RESID 20 (N): HA 4.695 4.695 5.009 -0.314 RESID 20 (N): CA 50.822 50.822 52.613 -1.791 RESID 20 (N): CB 36.366 36.366 39.807 -3.442 RESID 20 (N): H 8.477 8.477 8.557 -0.080 RESID 21 (A): N 127.253 127.253 122.732 4.521 RESID 21 (A): HA 4.321 4.321 4.478 -0.157 RESID 21 (A): CA 50.688 50.688 51.797 -1.109 RESID 21 (A): CB 16.913 16.913 20.837 -3.924 RESID 21 (A): H 8.325 8.325 8.258 0.067 RESID 22 (E): N 122.044 122.044 120.969 1.075 RESID 22 (E): HA 4.293 4.293 4.545 -0.252 RESID 22 (E): CA 54.583 54.583 56.264 -1.681 RESID 22 (E): CB 27.285 27.285 29.835 -2.550 RESID 22 (E): H 8.415 8.415 8.540 -0.125 RESID 23 (K): N 123.622 123.622 123.716 -0.094 RESID 23 (K): HA 4.325 4.325 4.601 -0.276 RESID 23 (K): CA 54.496 54.496 55.564 -1.068 RESID 23 (K): CB 30.653 30.653 33.692 -3.039 RESID 23 (K): H 8.127 8.127 8.554 -0.427 RESID 24 (N): N 120.652 120.652 117.924 2.728 RESID 24 (N): HA 4.841 4.841 4.946 -0.105 RESID 24 (N): CA 50.663 50.663 52.201 -1.538 RESID 24 (N): CB 36.775 36.775 40.211 -3.436 RESID 24 (N): H 8.424 8.424 8.417 0.007 RESID 25 (T): N 117.102 117.102 116.112 0.990 RESID 25 (T): HA 4.367 4.367 4.360 0.007 RESID 25 (T): CA 59.500 59.500 62.733 -3.233 RESID 25 (T): CB 67.610 67.610 69.681 -2.071 RESID 25 (T): H 7.852 7.852 8.385 -0.533 RESID 26 (V): N 126.491 126.491 121.808 4.683 RESID 26 (V): HA 4.167 4.167 4.320 -0.153 RESID 26 (V): CA 60.193 60.193 59.975 0.218 RESID 26 (V): CB 29.605 29.605 34.421 -4.816 RESID 26 (V): H 8.080 8.080 8.050 0.030 RESID 27 (V): N 132.992 132.992 126.447 6.545 RESID 27 (V): HA 4.081 4.081 4.300 -0.219 RESID 27 (V): CA 58.984 58.984 60.870 -1.886 RESID 27 (V): CB 31.540 31.540 34.266 -2.725 RESID 27 (V): H 8.830 8.830 8.810 0.020 RESID 28 (T): N 123.576 123.576 121.454 2.122 RESID 28 (T): HA 5.553 5.553 4.814 0.739 RESID 28 (T): CA 58.738 58.738 60.967 -2.229 RESID 28 (T): CB 68.443 68.443 69.039 -0.596 RESID 28 (T): H 8.165 8.165 8.212 -0.047 RESID 29 (K): N 129.099 129.099 127.947 1.152 RESID 29 (K): HA 4.942 4.942 4.658 0.284 RESID 29 (K): CA 51.779 51.779 55.812 -4.033 RESID 29 (K): CB 35.096 35.096 33.905 1.191 RESID 29 (K): H 9.273 9.273 8.811 0.462 RESID 30 (T): N 123.510 123.510 115.920 7.590 RESID 30 (T): HA 5.428 5.428 5.405 0.023 RESID 30 (T): CA 59.784 59.784 61.769 -1.985 RESID 30 (T): CB 67.818 67.818 71.910 -4.092 RESID 30 (T): H 8.993 8.993 8.465 0.528 RESID 31 (L): N 128.293 128.293 124.147 4.146 RESID 31 (L): HA 5.220 5.220 4.985 0.235 RESID 31 (L): CA 50.055 50.055 53.780 -3.725 RESID 31 (L): CB 43.399 43.399 46.103 -2.704 RESID 31 (L): H 9.557 9.557 9.013 0.544 RESID 32 (V): N 126.919 126.919 123.624 3.295 RESID 32 (V): HA 4.451 4.451 4.210 0.241 RESID 32 (V): CA 59.664 59.664 61.826 -2.162 RESID 32 (V): CB 29.449 29.449 30.892 -1.444 RESID 32 (V): H 9.364 9.364 8.887 0.477 RESID 33 (L): N 133.503 133.503 129.410 4.093 RESID 33 (L): HA 4.556 4.556 4.544 0.012 RESID 33 (L): CA 52.004 52.004 52.743 -0.739 RESID 33 (L): CB 36.847 36.847 41.026 -4.179 RESID 33 (L): H 8.587 8.587 7.829 0.758 RESID 34 (P): HA 4.481 4.481 4.383 0.098 RESID 34 (P): CA 60.445 60.445 62.389 -1.944 RESID 34 (P): CB 29.565 29.565 32.399 -2.834 RESID 35 (K): N 127.420 127.420 118.530 8.890 RESID 35 (K): HA 4.366 4.366 4.250 0.116 RESID 35 (K): CA 55.119 55.119 57.098 -1.979 RESID 35 (K): CB 30.594 30.594 32.592 -1.998 RESID 35 (K): H 8.666 8.666 8.484 0.182 RESID 36 (S): N 122.222 122.222 121.059 1.163 RESID 36 (S): HA 4.753 4.753 4.519 0.234 RESID 36 (S): CA 55.328 55.328 57.381 -2.053 RESID 36 (S): CB 61.728 61.728 61.782 -0.054 RESID 36 (S): H 8.771 8.771 8.725 0.046 RESID 37 (D): N 126.346 126.346 121.914 4.432 RESID 37 (D): HA 4.454 4.454 4.360 0.094 RESID 37 (D): CA 54.616 54.616 56.025 -1.409 RESID 37 (D): CB 37.985 37.985 40.739 -2.754 RESID 37 (D): H 8.859 8.859 8.049 0.810 RESID 38 (D): N 119.171 119.171 116.768 2.403 RESID 38 (D): HA 4.615 4.615 4.741 -0.126 RESID 38 (D): CA 50.788 50.788 53.940 -3.152 RESID 38 (D): CB 37.635 37.635 41.577 -3.942 RESID 38 (D): H 7.944 7.944 7.863 0.081 RESID 39 (G): N 110.352 110.352 107.828 2.524 RESID 39 (G): CA 42.761 42.761 45.374 -2.613 RESID 39 (G): H 8.145 8.145 8.193 -0.048 RESID 40 (S): N 120.090 120.090 114.102 5.988 RESID 40 (S): HA 4.877 4.877 4.944 -0.067 RESID 40 (S): CA 56.525 56.525 57.145 -0.620 RESID 40 (S): CB 62.245 62.245 66.293 -4.048 RESID 40 (S): H 8.344 8.344 7.533 0.811 RESID 41 (Q): N 122.551 122.551 119.249 3.302 RESID 41 (Q): HA 4.927 4.927 4.689 0.238 RESID 41 (Q): CA 53.414 53.414 55.221 -1.807 RESID 41 (Q): CB 30.314 30.314 33.045 -2.732 RESID 41 (Q): H 8.627 8.627 9.138 -0.511 RESID 42 (Q): N 131.724 131.724 116.601 15.123 RESID 42 (Q): HA 5.611 5.611 4.649 0.962 RESID 42 (Q): CA 52.072 52.072 55.080 -3.008 RESID 42 (Q): CB 30.319 30.319 31.924 -1.605 RESID 42 (Q): H 9.189 9.189 8.709 0.480 RESID 43 (T): N 122.202 122.202 115.443 6.759 RESID 43 (T): HA 5.380 5.380 5.046 0.334 RESID 43 (T): CA 58.863 58.863 61.091 -2.228 RESID 43 (T): CB 68.893 68.893 72.370 -3.477 RESID 43 (T): H 9.139 9.139 7.959 1.180 RESID 44 (Q): N 127.190 127.190 121.674 5.516 RESID 44 (Q): HA 5.634 5.634 5.202 0.432 RESID 44 (Q): CA 51.668 51.668 54.776 -3.107 RESID 44 (Q): CB 28.910 28.910 32.856 -3.946 RESID 44 (Q): H 9.760 9.760 8.996 0.764 RESID 45 (T): N 123.479 123.479 121.248 2.231 RESID 45 (T): HA 5.421 5.421 5.087 0.335 RESID 45 (T): CA 60.071 60.071 61.970 -1.899 RESID 45 (T): CB 67.541 67.541 70.216 -2.675 RESID 45 (T): H 9.518 9.518 9.146 0.372 RESID 46 (I): N 133.908 133.908 128.655 5.253 RESID 46 (I): HA 5.003 5.003 4.713 0.290 RESID 46 (I): CA 58.471 58.471 60.684 -2.213 RESID 46 (I): CB 39.945 39.945 39.733 0.212 RESID 46 (I): H 9.830 9.830 9.425 0.405 RESID 47 (T): N 124.701 124.701 124.337 0.364 RESID 47 (T): HA 6.048 6.048 5.078 0.970 RESID 47 (T): CA 58.551 58.551 62.106 -3.555 RESID 47 (T): CB 67.819 67.819 68.791 -0.972 RESID 47 (T): H 8.843 8.843 8.533 0.310 RESID 48 (Y): N 127.369 127.369 122.021 5.348 RESID 48 (Y): HA 5.278 5.278 5.127 0.151 RESID 48 (Y): CA 53.729 53.729 56.613 -2.884 RESID 48 (Y): CB 39.432 39.432 41.703 -2.271 RESID 48 (Y): H 9.638 9.638 8.850 0.788 RESID 49 (K): N 122.138 122.138 118.525 3.613 RESID 49 (K): HA 4.656 4.656 4.461 0.195 RESID 49 (K): CA 52.972 52.972 55.974 -3.002 RESID 49 (K): CB 33.603 33.603 33.958 -0.355 RESID 49 (K): H 8.560 8.560 8.908 -0.348 RESID 50 (D): N 130.208 130.208 120.603 9.605 RESID 50 (D): HA 4.304 4.304 4.741 -0.437 RESID 50 (D): CA 54.760 54.760 55.320 -0.560 RESID 50 (D): CB 37.339 37.339 42.874 -5.535 RESID 50 (D): H 9.597 9.597 8.537 1.060 RESID 51 (K): N 124.586 124.586 117.131 7.455 RESID 51 (K): HA 4.531 4.531 4.340 0.191 RESID 51 (K): CA 53.734 53.734 56.349 -2.615 RESID 51 (K): CB 30.395 30.395 34.174 -3.779 RESID 51 (K): H 8.450 8.450 8.082 0.368 RESID 52 (T): N 120.044 120.044 115.192 4.852 RESID 52 (T): HA 4.717 4.717 4.556 0.161 RESID 52 (T): CA 59.313 59.313 61.216 -1.903 RESID 52 (T): CB 68.815 68.815 71.546 -2.731 RESID 52 (T): H 8.658 8.658 7.713 0.945 RESID 53 (F): N 128.987 128.987 124.345 4.642 RESID 53 (F): HA 4.283 4.283 4.581 -0.298 RESID 53 (F): CA 57.989 57.989 58.856 -0.868 RESID 53 (F): CB 38.311 38.311 38.137 0.174 RESID 53 (F): H 9.218 9.218 8.763 0.455 RESID 54 (L): N 124.874 124.874 125.386 -0.512 RESID 54 (L): HA 4.929 4.929 4.412 0.517 RESID 54 (L): CA 54.241 54.241 56.774 -2.533 RESID 54 (L): CB 40.517 40.517 41.937 -1.420 RESID 54 (L): H 9.391 9.391 8.602 0.789 RESID 55 (S): N 115.516 115.516 108.861 6.655 RESID 55 (S): HA 5.194 5.194 4.986 0.208 RESID 55 (S): CA 55.818 55.818 57.747 -1.929 RESID 55 (S): CB 63.474 63.474 66.671 -3.197 RESID 55 (S): H 8.736 8.736 7.830 0.906 RESID 56 (L): N 124.352 124.352 122.300 2.052 RESID 56 (L): HA 5.543 5.543 5.282 0.261 RESID 56 (L): CA 51.637 51.637 54.952 -3.315 RESID 56 (L): CB 45.513 45.513 46.517 -1.004 RESID 56 (L): H 8.328 8.328 8.926 -0.598 RESID 57 (A): N 131.450 131.450 130.644 0.806 RESID 57 (A): HA 5.505 5.505 5.154 0.351 RESID 57 (A): CA 48.202 48.202 50.103 -1.901 RESID 57 (A): CB 18.964 18.964 21.070 -2.106 RESID 57 (A): H 9.208 9.208 9.185 0.023 RESID 58 (I): N 126.248 126.248 126.921 -0.673 RESID 58 (I): HA 4.784 4.784 4.241 0.543 RESID 58 (I): CA 58.247 58.247 62.240 -3.993 RESID 58 (I): CB 38.045 38.045 37.915 0.130 RESID 58 (I): H 9.597 9.597 8.295 1.302 RESID 59 (Q): N 132.065 132.065 127.897 4.168 RESID 59 (Q): HA 5.247 5.247 4.512 0.735 RESID 59 (Q): CA 52.164 52.164 56.110 -3.946 RESID 59 (Q): CB 29.661 29.661 30.463 -0.802 RESID 59 (Q): H 9.389 9.389 8.475 0.914 RESID 60 (Q): N 130.314 130.314 119.968 10.346 RESID 60 (Q): HA 5.209 5.209 4.582 0.627 RESID 60 (Q): CA 52.021 52.021 55.537 -3.516 RESID 60 (Q): CB 29.476 29.476 33.315 -3.839 RESID 60 (Q): H 9.471 9.471 8.881 0.590 RESID 61 (K): N 131.044 131.044 127.303 3.741 RESID 61 (K): HA 5.415 5.415 5.051 0.364 RESID 61 (K): CA 53.120 53.120 55.885 -2.765 RESID 61 (K): CB 32.417 32.417 35.985 -3.568 RESID 61 (K): H 8.893 8.893 9.096 -0.203 RESID 62 (R): N 125.397 125.397 124.514 0.883 RESID 62 (R): HA 5.003 5.003 4.961 0.042 RESID 62 (R): CA 51.091 51.091 53.010 -1.919 RESID 62 (R): CB 29.878 29.878 33.157 -3.279 RESID 62 (R): H 9.120 9.120 8.561 0.559 RESID 63 (P): HA 4.975 4.975 4.592 0.383 RESID 63 (P): CA 59.497 59.497 62.694 -3.197 RESID 63 (P): CB 29.884 29.884 32.203 -2.319 RESID 64 (V): N 121.305 121.305 116.481 4.824 RESID 64 (V): HA 4.024 4.024 4.221 -0.197 RESID 64 (V): CA 59.677 59.677 61.129 -1.452 RESID 64 (V): CB 30.365 30.365 32.496 -2.131 RESID 64 (V): H 7.520 7.520 7.842 -0.322 RESID 65 (S): N 123.215 123.215 113.199 10.016 RESID 65 (S): HA 4.521 4.521 4.723 -0.202 RESID 65 (S): CA 54.897 54.897 57.134 -2.237 RESID 65 (S): CB 62.564 62.564 66.320 -3.756 RESID 65 (S): H 8.080 8.080 8.157 -0.077 RESID 66 (D): N 123.802 123.802 122.244 1.558 RESID 66 (D): HA 4.429 4.429 4.642 -0.213 RESID 66 (D): CA 55.378 55.378 56.711 -1.333 RESID 66 (D): CB 38.038 38.038 41.118 -3.080 RESID 66 (D): H 8.900 8.900 8.833 0.067 RESID 67 (E): N 121.943 121.943 120.637 1.306 RESID 67 (E): HA 4.189 4.189 4.054 0.135 RESID 67 (E): CA 57.440 57.440 59.678 -2.238 RESID 67 (E): CB 26.785 26.785 29.364 -2.579 RESID 67 (E): H 8.717 8.717 8.586 0.131 RESID 68 (L): N 125.458 125.458 119.430 6.028 RESID 68 (L): HA 4.343 4.343 4.219 0.124 RESID 68 (L): CA 54.472 54.472 57.555 -3.083 RESID 68 (L): CB 39.404 39.404 41.125 -1.721 RESID 68 (L): H 7.820 7.820 7.968 -0.148 RESID 69 (K): N 123.868 123.868 120.349 3.519 RESID 69 (K): HA 4.006 4.006 4.028 -0.022 RESID 69 (K): CA 57.617 57.617 59.848 -2.231 RESID 69 (K): CB 30.037 30.037 32.025 -1.988 RESID 69 (K): H 8.690 8.690 8.361 0.329 RESID 70 (T): N 117.109 117.109 117.066 0.043 RESID 70 (T): HA 4.088 4.088 3.944 0.144 RESID 70 (T): CA 63.879 63.879 67.035 -3.156 RESID 70 (T): CB 66.383 66.383 68.905 -2.522 RESID 70 (T): H 7.935 7.935 7.848 0.087 RESID 71 (Y): N 127.006 127.006 122.993 4.013 RESID 71 (Y): HA 4.205 4.205 4.197 0.008 RESID 71 (Y): CA 60.225 60.225 61.980 -1.754 RESID 71 (Y): CB 36.545 36.545 38.267 -1.722 RESID 71 (Y): H 7.683 7.683 7.901 -0.218 RESID 72 (I): N 125.064 125.064 120.677 4.387 RESID 72 (I): HA 3.679 3.679 3.545 0.134 RESID 72 (I): CA 62.895 62.895 65.425 -2.530 RESID 72 (I): CB 36.276 36.276 37.992 -1.716 RESID 72 (I): H 9.083 9.083 8.753 0.330 RESID 73 (D): N 124.900 124.900 118.663 6.237 RESID 73 (D): HA 4.389 4.389 4.405 -0.016 RESID 73 (D): CA 55.038 55.038 56.778 -1.740 RESID 73 (D): CB 38.107 38.107 41.027 -2.920 RESID 73 (D): H 8.751 8.751 7.996 0.755 RESID 74 (Q): N 117.025 117.025 117.838 -0.813 RESID 74 (Q): HA 4.138 4.138 4.058 0.080 RESID 74 (Q): CA 54.810 54.810 58.210 -3.400 RESID 74 (Q): CB 27.564 27.564 28.956 -1.392 RESID 74 (Q): H 7.447 7.447 8.200 -0.753 RESID 75 (H): N 116.494 116.494 115.019 1.475 RESID 75 (H): HA 4.716 4.716 4.515 0.201 RESID 75 (H): CA 54.066 54.066 56.737 -2.671 RESID 75 (H): CB 28.302 28.302 31.681 -3.379 RESID 75 (H): H 8.402 8.402 8.135 0.267 RESID 76 (G): N 112.564 112.564 104.647 7.917 RESID 76 (G): CA 41.896 41.896 44.393 -2.497 RESID 76 (G): H 9.091 9.091 7.410 1.681 RESID 77 (V): N 124.763 124.763 120.992 3.771 RESID 77 (V): HA 3.565 3.565 3.635 -0.070 RESID 77 (V): CA 64.951 64.951 65.257 -0.306 RESID 77 (V): CB 29.838 29.838 32.199 -2.361 RESID 77 (V): H 8.927 8.927 8.771 0.156 RESID 78 (E): N 124.388 124.388 118.469 5.919 RESID 78 (E): HA 4.148 4.148 3.955 0.193 RESID 78 (E): CA 58.316 58.316 59.280 -0.964 RESID 78 (E): CB 26.459 26.459 28.317 -1.858 RESID 78 (E): H 8.781 8.781 8.359 0.422 RESID 79 (E): N 121.887 121.887 119.562 2.325 RESID 79 (E): HA 4.188 4.188 4.283 -0.095 RESID 79 (E): CA 56.545 56.545 59.162 -2.617 RESID 79 (E): CB 27.033 27.033 29.726 -2.693 RESID 79 (E): H 9.231 9.231 8.032 1.199 RESID 80 (T): N 120.781 120.781 116.527 4.254 RESID 80 (T): HA 4.059 4.059 4.168 -0.109 RESID 80 (T): CA 65.487 65.487 66.620 -1.133 RESID 80 (T): CB 64.369 64.369 68.292 -3.923 RESID 80 (T): H 7.858 7.858 8.470 -0.612 RESID 81 (Q): N 125.303 125.303 121.731 3.572 RESID 81 (Q): HA 4.044 4.044 3.943 0.101 RESID 81 (Q): CA 56.969 56.969 59.469 -2.500 RESID 81 (Q): CB 26.077 26.077 28.503 -2.426 RESID 81 (Q): H 8.765 8.765 8.177 0.588 RESID 82 (K): N 120.458 120.458 120.074 0.384 RESID 82 (K): HA 4.089 4.089 3.914 0.175 RESID 82 (K): CA 57.312 57.312 59.495 -2.183 RESID 82 (K): CB 30.154 30.154 32.180 -2.026 RESID 82 (K): H 7.521 7.521 7.497 0.024 RESID 83 (A): N 125.234 125.234 121.763 3.471 RESID 83 (A): HA 4.217 4.217 3.936 0.281 RESID 83 (A): CA 52.442 52.442 55.154 -2.712 RESID 83 (A): CB 15.287 15.287 18.188 -2.901 RESID 83 (A): H 7.782 7.782 8.172 -0.390 RESID 84 (L): N 123.348 123.348 118.149 5.199 RESID 84 (L): HA 4.058 4.058 3.898 0.160 RESID 84 (L): CA 55.499 55.499 57.860 -2.361 RESID 84 (L): CB 39.308 39.308 41.448 -2.140 RESID 84 (L): H 8.590 8.590 7.837 0.753 RESID 85 (L): N 122.872 122.872 117.361 5.511 RESID 85 (L): HA 4.170 4.170 4.044 0.126 RESID 85 (L): CA 55.396 55.396 57.349 -1.953 RESID 85 (L): CB 38.741 38.741 41.604 -2.863 RESID 85 (L): H 7.892 7.892 7.562 0.330 RESID 86 (E): N 122.713 122.713 119.182 3.531 RESID 86 (E): HA 4.085 4.085 4.174 -0.089 RESID 86 (E): CA 56.745 56.745 58.203 -1.458 RESID 86 (E): CB 26.903 26.903 29.920 -3.017 RESID 86 (E): H 8.124 8.124 8.552 -0.428 RESID 87 (A): N 123.163 123.163 122.751 0.412 RESID 87 (A): HA 4.141 4.141 4.102 0.039 RESID 87 (A): CA 52.268 52.268 55.033 -2.765 RESID 87 (A): CB 15.632 15.632 18.492 -2.860 RESID 87 (A): H 7.765 7.765 7.541 0.224 RESID 88 (E): N 121.945 121.945 117.532 4.413 RESID 88 (E): HA 4.084 4.084 4.044 0.040 RESID 88 (E): CA 56.935 56.935 58.684 -1.749 RESID 88 (E): CB 28.027 28.027 28.988 -0.961 RESID 88 (E): H 7.846 7.846 7.967 -0.121 RESID 89 (E): N 117.978 117.978 118.610 -0.632 RESID 89 (E): HA 4.093 4.093 4.079 0.014 RESID 89 (E): CA 55.214 55.214 58.682 -3.468 RESID 89 (E): CB 27.407 27.407 29.276 -1.869 RESID 89 (E): H 7.634 7.634 7.870 -0.236 RESID 90 (K): N 117.519 117.519 114.953 2.566 RESID 90 (K): HA 4.431 4.431 4.489 -0.058 RESID 90 (K): CA 53.018 53.018 55.098 -2.080 RESID 90 (K): CB 31.031 31.031 32.659 -1.628 RESID 90 (K): H 7.247 7.247 7.546 -0.299 RESID 91 (D): N 124.888 124.888 123.307 1.581 RESID 91 (D): HA 4.683 4.683 4.576 0.107 RESID 91 (D): CA 51.199 51.199 54.218 -3.019 RESID 91 (D): CB 39.581 39.581 42.456 -2.875 RESID 91 (D): H 7.370 7.370 7.612 -0.242 RESID 92 (K): N 129.311 129.311 127.352 1.959 RESID 92 (K): HA 4.013 4.013 3.896 0.117 RESID 92 (K): CA 57.216 57.216 59.642 -2.426 RESID 92 (K): CB 30.015 30.015 32.536 -2.521 RESID 92 (K): H 8.795 8.795 8.743 0.052 RESID 93 (S): N 118.112 118.112 114.319 3.793 RESID 93 (S): HA 4.439 4.439 4.167 0.272 RESID 93 (S): CA 58.945 58.945 61.506 -2.561 RESID 93 (S): CB 60.278 60.278 62.799 -2.521 RESID 93 (S): H 8.488 8.488 8.515 -0.027 RESID 94 (I): N 128.950 128.950 122.908 6.042 RESID 94 (I): HA 3.482 3.482 3.769 -0.287 RESID 94 (I): CA 62.349 62.349 62.987 -0.638 RESID 94 (I): CB 34.753 34.753 37.696 -2.943 RESID 94 (I): H 7.722 7.722 7.043 0.679 RESID 95 (I): N 123.598 123.598 120.549 3.049 RESID 95 (I): HA 3.595 3.595 3.488 0.107 RESID 95 (I): CA 62.747 62.747 65.875 -3.128 RESID 95 (I): CB 35.972 35.972 37.586 -1.614 RESID 95 (I): H 8.378 8.378 7.924 0.454 RESID 96 (E): N 118.317 118.317 117.786 0.531 RESID 96 (E): HA 3.984 3.984 3.995 -0.011 RESID 96 (E): CA 56.495 56.495 59.074 -2.579 RESID 96 (E): CB 27.173 27.173 29.050 -1.877 RESID 96 (E): H 7.680 7.680 8.289 -0.609 RESID 97 (A): N 124.797 124.797 120.933 3.864 RESID 97 (A): HA 3.825 3.825 3.950 -0.125 RESID 97 (A): CA 52.297 52.297 53.796 -1.499 RESID 97 (A): CB 14.989 14.989 18.548 -3.559 RESID 97 (A): H 7.383 7.383 7.345 0.038 RESID 98 (R): N 115.469 115.469 117.230 -1.761 RESID 98 (R): HA 4.306 4.306 4.287 0.019 RESID 98 (R): CA 56.490 56.490 58.206 -1.716 RESID 98 (R): CB 28.238 28.238 29.928 -1.690 RESID 98 (R): H 8.229 8.229 8.310 -0.081 RESID 99 (K): N 120.219 120.219 117.624 2.595 RESID 99 (K): HA 4.258 4.258 4.078 0.180 RESID 99 (K): CA 55.241 55.241 57.599 -2.357 RESID 99 (K): CB 30.496 30.496 32.315 -1.819 RESID 99 (K): H 7.270 7.270 7.463 -0.193 RESID 100 (L): N 123.800 123.800 119.807 3.993 RESID 100 (L): HA 4.341 4.341 4.277 0.064 RESID 100 (L): CA 52.079 52.079 54.673 -2.595 RESID 100 (L): CB 39.131 39.131 42.451 -3.320 RESID 100 (L): H 7.837 7.837 7.658 0.179 RESID 101 (A): N 130.512 130.512 125.825 4.687 RESID 101 (A): HA 4.376 4.376 4.450 -0.075 RESID 101 (A): CA 50.404 50.404 52.899 -2.495 RESID 101 (A): CB 15.796 15.796 18.693 -2.897 RESID 101 (A): H 8.213 8.213 8.868 -0.655 RESID 102 (G): N 110.659 110.659 105.484 5.175 RESID 102 (G): CA 43.893 43.893 45.106 -1.213 RESID 102 (G): H 8.738 8.738 8.244 0.494 RESID 103 (F): N 123.097 123.097 121.192 1.905 RESID 103 (F): HA 5.220 5.220 5.229 -0.009 RESID 103 (F): CA 53.768 53.768 57.127 -3.359 RESID 103 (F): CB 40.574 40.574 42.550 -1.976 RESID 103 (F): H 7.514 7.514 7.464 0.050 RESID 104 (K): N 130.652 130.652 123.921 6.731 RESID 104 (K): HA 4.120 4.120 4.339 -0.219 RESID 104 (K): CA 52.979 52.979 54.878 -1.899 RESID 104 (K): CB 34.237 34.237 36.719 -2.482 RESID 104 (K): H 7.473 7.473 7.555 -0.082 RESID 105 (L): N 127.372 127.372 123.266 4.106 RESID 105 (L): HA 4.996 4.996 4.934 0.062 RESID 105 (L): CA 51.736 51.736 54.051 -2.315 RESID 105 (L): CB 43.964 43.964 44.716 -0.752 RESID 105 (L): H 8.393 8.393 8.208 0.185 RESID 106 (E): N 129.358 129.358 127.166 2.192 RESID 106 (E): HA 4.844 4.844 4.758 0.086 RESID 106 (E): CA 52.790 52.790 54.802 -2.012 RESID 106 (E): CB 31.628 31.628 33.431 -1.803 RESID 106 (E): H 8.849 8.849 8.305 0.544 RESID 107 (T): N 131.118 131.118 118.684 12.434 RESID 107 (T): HA 5.110 5.110 4.976 0.134 RESID 107 (T): CA 59.832 59.832 60.730 -0.898 RESID 107 (T): CB 66.671 66.671 70.871 -4.200 RESID 107 (T): H 9.433 9.433 8.401 1.032 RESID 108 (K): N 129.114 129.114 124.801 4.313 RESID 108 (K): HA 4.824 4.824 4.608 0.216 RESID 108 (K): CA 52.194 52.194 55.523 -3.329 RESID 108 (K): CB 34.388 34.388 36.296 -1.908 RESID 108 (K): H 9.410 9.410 9.144 0.266 RESID 109 (L): N 129.323 129.323 126.426 2.897 RESID 109 (L): HA 4.704 4.704 4.329 0.375 RESID 109 (L): CA 52.108 52.108 55.181 -3.073 RESID 109 (L): CB 39.655 39.655 42.191 -2.537 RESID 109 (L): H 8.862 8.862 8.642 0.220 RESID 110 (L): N 129.123 129.123 128.235 0.888 RESID 110 (L): HA 4.223 4.223 4.152 0.071 RESID 110 (L): CA 53.782 53.782 56.707 -2.925 RESID 110 (L): CB 40.661 40.661 42.548 -1.887 RESID 110 (L): H 8.373 8.373 8.713 -0.340 RESID 111 (S): N 114.587 114.587 110.508 4.079 RESID 111 (S): HA 4.557 4.557 4.553 0.004 RESID 111 (S): CA 53.889 53.889 57.746 -3.857 RESID 111 (S): CB 61.830 61.830 64.481 -2.651 RESID 111 (S): H 8.400 8.400 7.604 0.796 RESID 112 (A): N 118.269 118.269 123.201 -4.932 RESID 112 (A): HA 4.309 4.309 4.346 -0.037 RESID 112 (A): CA 51.214 51.214 54.170 -2.956 RESID 112 (A): CB 16.588 16.588 18.652 -2.064 RESID 112 (A): H 8.556 8.556 8.551 0.005 RESID 113 (T): N 102.878 102.878 102.685 0.193 RESID 113 (T): HA 4.662 4.662 4.443 0.219 RESID 113 (T): CA 58.689 58.689 61.320 -2.631 RESID 113 (T): CB 67.905 67.905 69.862 -1.957 RESID 113 (T): H 8.065 8.065 7.660 0.405 RESID 114 (E): N 126.514 126.514 121.103 5.411 RESID 114 (E): HA 5.014 5.014 4.908 0.106 RESID 114 (E): CA 54.007 54.007 55.961 -1.954 RESID 114 (E): CB 32.913 32.913 34.696 -1.783 RESID 114 (E): H 7.357 7.357 7.939 -0.582 RESID 115 (L): N 128.058 128.058 118.718 9.340 RESID 115 (L): HA 4.922 4.922 5.389 -0.467 RESID 115 (L): CA 51.324 51.324 52.829 -1.505 RESID 115 (L): CB 44.139 44.139 46.451 -2.312 RESID 115 (L): H 8.930 8.930 8.981 -0.051 RESID 116 (Q): N 126.540 126.540 118.703 7.837 RESID 116 (Q): HA 5.715 5.715 5.301 0.414 RESID 116 (Q): CA 51.700 51.700 54.465 -2.765 RESID 116 (Q): CB 32.292 32.292 33.741 -1.449 RESID 116 (Q): H 9.221 9.221 9.226 -0.005 RESID 117 (T): N 125.213 125.213 119.487 5.726 RESID 117 (T): HA 5.353 5.353 5.352 0.001 RESID 117 (T): CA 58.926 58.926 61.062 -2.135 RESID 117 (T): CB 68.948 68.948 72.431 -3.483 RESID 117 (T): H 9.030 9.030 9.066 -0.036 RESID 118 (T): N 127.799 127.799 118.648 9.151 RESID 118 (T): HA 5.527 5.527 5.006 0.521 RESID 118 (T): CA 59.201 59.201 62.095 -2.894 RESID 118 (T): CB 67.721 67.721 71.625 -3.904 RESID 118 (T): H 9.459 9.459 8.725 0.734 RESID 119 (T): N 129.258 129.258 123.395 5.863 RESID 119 (T): HA 4.885 4.885 4.546 0.339 RESID 119 (T): CA 58.463 58.463 61.521 -3.058 RESID 119 (T): CB 67.459 67.459 68.711 -1.252 RESID 119 (T): H 9.147 9.147 8.994 0.153 RESID 120 (S): N 123.389 123.389 121.518 1.871 RESID 120 (S): HA 5.328 5.328 4.636 0.692 RESID 120 (S): CA 54.386 54.386 57.111 -2.725 RESID 120 (S): CB 63.031 63.031 63.961 -0.930 RESID 120 (S): H 8.786 8.786 7.817 0.969 RESID 121 (F): N 121.245 121.245 124.618 -3.373 RESID 121 (F): HA 5.112 5.112 5.004 0.108 RESID 121 (F): CA 53.192 53.192 55.848 -2.656 RESID 121 (F): CB 40.265 40.265 42.182 -1.917 RESID 121 (F): H 8.831 8.831 8.999 -0.169 RESID 122 (D): N 124.765 124.765 123.468 1.297 RESID 122 (D): HA 4.840 4.840 5.098 -0.258 RESID 122 (D): CA 49.837 49.837 52.495 -2.658 RESID 122 (D): CB 38.485 38.485 40.669 -2.184 RESID 122 (D): H 8.819 8.819 8.856 -0.037 RESID 123 (F): N 124.303 124.303 123.288 1.015 RESID 123 (F): HA 4.674 4.674 4.106 0.568 RESID 123 (F): CA 57.798 57.798 62.356 -4.558 RESID 123 (F): CB 35.540 35.540 38.991 -3.451 RESID 123 (F): H 8.262 8.262 8.747 -0.485 RESID 124 (Q): N 120.792 120.792 117.790 3.002 RESID 124 (Q): HA 4.434 4.434 4.140 0.294 RESID 124 (Q): CA 56.083 56.083 58.641 -2.558 RESID 124 (Q): CB 27.129 27.129 28.920 -1.791 RESID 124 (Q): H 8.954 8.954 8.289 0.665 RESID 125 (V): N 114.091 114.091 110.955 3.136 RESID 125 (V): HA 4.409 4.409 4.411 -0.002 RESID 125 (V): CA 59.298 59.298 60.955 -1.657 RESID 125 (V): CB 32.572 32.572 32.502 0.070 RESID 125 (V): H 7.026 7.026 7.811 -0.785 RESID 126 (L): N 125.158 125.158 123.312 1.846 RESID 126 (L): HA 4.475 4.475 4.564 -0.089 RESID 126 (L): CA 53.175 53.175 54.123 -0.948 RESID 126 (L): CB 42.054 42.054 43.639 -1.585 RESID 126 (L): H 8.106 8.106 7.624 0.482 RESID 127 (D): N 130.026 130.026 129.604 0.422 RESID 127 (D): HA 4.841 4.841 4.688 0.153 RESID 127 (D): CA 50.198 50.198 54.509 -4.311 RESID 127 (D): CB 37.689 37.689 40.028 -2.339 RESID 127 (D): H 9.129 9.129 9.029 0.100 RESID 128 (V): N 128.833 128.833 123.216 5.617 RESID 128 (V): HA 3.524 3.524 3.562 -0.038 RESID 128 (V): CA 63.668 63.668 66.270 -2.602 RESID 128 (V): CB 29.495 29.495 31.819 -2.324 RESID 128 (V): H 8.288 8.288 8.034 0.254 RESID 129 (K): N 123.914 123.914 118.027 5.887 RESID 129 (K): HA 4.043 4.043 4.018 0.025 RESID 129 (K): CA 56.789 56.789 58.645 -1.857 RESID 129 (K): CB 28.937 28.937 31.883 -2.946 RESID 129 (K): H 8.226 8.226 8.228 -0.002 RESID 130 (K): N 121.888 121.888 117.644 4.244 RESID 130 (K): HA 4.085 4.085 4.373 -0.288 RESID 130 (K): CA 56.146 56.146 56.769 -0.623 RESID 130 (K): CB 30.340 30.340 33.581 -3.241 RESID 130 (K): H 7.590 7.590 7.722 -0.132 RESID 131 (A): N 123.088 123.088 123.552 -0.464 RESID 131 (A): HA 3.927 3.927 4.048 -0.121 RESID 131 (A): CA 52.402 52.402 55.211 -2.809 RESID 131 (A): CB 16.447 16.447 18.240 -1.793 RESID 131 (A): H 8.506 8.506 8.547 -0.041 RESID 132 (S): N 110.456 110.456 111.671 -1.215 RESID 132 (S): HA 4.117 4.117 4.189 -0.072 RESID 132 (S): CA 58.289 58.289 59.676 -1.387 RESID 132 (S): CB 61.034 61.034 63.177 -2.143 RESID 132 (S): H 7.986 7.986 8.326 -0.340 RESID 133 (Q): N 119.034 119.034 117.354 1.680 RESID 133 (Q): HA 4.402 4.402 4.610 -0.208 RESID 133 (Q): CA 52.525 52.525 54.592 -2.067 RESID 133 (Q): CB 27.234 27.234 29.880 -2.646 RESID 133 (Q): H 7.233 7.233 7.859 -0.626 RESID 134 (L): N 123.291 123.291 123.624 -0.333 RESID 134 (L): HA 4.393 4.393 4.303 0.090 RESID 134 (L): CA 52.316 52.316 54.598 -2.282 RESID 134 (L): CB 38.847 38.847 39.396 -0.549 RESID 134 (L): H 7.411 7.411 8.067 -0.656 RESID 135 (E): N 128.446 128.446 123.185 5.261 RESID 135 (E): HA 3.946 3.946 3.690 0.256 RESID 135 (E): CA 57.384 57.384 59.563 -2.179 RESID 135 (E): CB 27.296 27.296 28.796 -1.500 RESID 135 (E): H 8.986 8.986 7.921 1.065 RESID 136 (H): N 117.593 117.593 118.572 -0.979 RESID 136 (H): HA 4.383 4.383 4.386 -0.003 RESID 136 (H): CA 56.685 56.685 58.847 -2.162 RESID 136 (H): CB 28.413 28.413 29.743 -1.330 RESID 136 (H): H 9.226 9.226 8.692 0.534 RESID 137 (L): N 115.463 115.463 116.639 -1.176 RESID 137 (L): HA 4.507 4.507 4.450 0.057 RESID 137 (L): CA 51.948 51.948 56.468 -4.520 RESID 137 (L): CB 39.807 39.807 42.259 -2.452 RESID 137 (L): H 7.090 7.090 8.677 -1.587 RESID 138 (K): N 124.686 124.686 120.168 4.518 RESID 138 (K): HA 4.169 4.169 4.061 0.108 RESID 138 (K): CA 57.158 57.158 58.833 -1.675 RESID 138 (K): CB 30.088 30.088 31.918 -1.830 RESID 138 (K): H 7.698 7.698 7.344 0.354 RESID 139 (N): N 118.077 118.077 115.015 3.062 RESID 139 (N): HA 4.673 4.673 4.605 0.068 RESID 139 (N): CA 51.782 51.782 54.486 -2.704 RESID 139 (N): CB 35.817 35.817 38.828 -3.011 RESID 139 (N): H 8.485 8.485 7.780 0.705 RESID 140 (I): N 120.880 120.880 118.569 2.311 RESID 140 (I): HA 4.030 4.030 4.335 -0.305 RESID 140 (I): CA 59.566 59.566 60.445 -0.879 RESID 140 (I): CB 35.774 35.774 40.127 -4.353 RESID 140 (I): H 7.549 7.549 7.379 0.170 RESID 141 (G): N 110.676 110.676 114.671 -3.995 RESID 141 (G): CA 44.664 44.664 44.818 -0.154 RESID 141 (G): H 7.663 7.663 8.791 -1.128 RESID 142 (L): N 123.857 123.857 122.486 1.371 RESID 142 (L): HA 3.693 3.693 3.851 -0.158 RESID 142 (L): CA 55.193 55.193 58.100 -2.907 RESID 142 (L): CB 40.609 40.609 41.471 -0.862 RESID 142 (L): H 8.496 8.496 7.750 0.746 RESID 143 (E): N 118.407 118.407 118.363 0.044 RESID 143 (E): HA 3.786 3.786 3.876 -0.090 RESID 143 (E): CA 57.222 57.222 59.346 -2.124 RESID 143 (E): CB 26.513 26.513 28.799 -2.285 RESID 143 (E): H 8.672 8.672 8.715 -0.043 RESID 144 (N): N 118.477 118.477 115.676 2.801 RESID 144 (N): HA 4.442 4.442 4.396 0.046 RESID 144 (N): CA 52.712 52.712 55.580 -2.868 RESID 144 (N): CB 35.955 35.955 38.401 -2.446 RESID 144 (N): H 7.656 7.656 8.382 -0.726 RESID 145 (L): N 125.354 125.354 119.768 5.586 RESID 145 (L): HA 3.797 3.797 3.823 -0.026 RESID 145 (L): CA 56.323 56.323 56.859 -0.536 RESID 145 (L): CB 39.573 39.573 42.166 -2.593 RESID 145 (L): H 7.758 7.758 7.368 0.390 RESID 146 (L): N 116.372 116.372 116.854 -0.482 RESID 146 (L): HA 3.876 3.876 3.822 0.054 RESID 146 (L): CA 53.243 53.243 56.166 -2.923 RESID 146 (L): CB 38.897 38.897 41.773 -2.876 RESID 146 (L): H 7.242 7.242 7.751 -0.509 RESID 147 (K): N 120.054 120.054 115.339 4.715 RESID 147 (K): HA 4.312 4.312 4.076 0.236 RESID 147 (K): CA 54.623 54.623 57.120 -2.497 RESID 147 (K): CB 30.260 30.260 32.402 -2.142 RESID 147 (K): H 7.185 7.185 7.751 -0.566 RESID 148 (N): N 119.498 119.498 116.984 2.514 RESID 148 (N): HA 4.962 4.962 4.845 0.117 RESID 148 (N): CA 49.774 49.774 51.614 -1.840 RESID 148 (N): CB 39.486 39.486 40.637 -1.151 RESID 148 (N): H 7.698 7.698 7.481 0.217 RESID 149 (E): N 122.834 122.834 118.510 4.324 RESID 149 (E): HA 4.601 4.601 4.403 0.198 RESID 149 (E): CA 52.219 52.219 55.473 -3.254 RESID 149 (E): CB 26.810 26.810 29.436 -2.626 RESID 149 (E): H 8.767 8.767 8.645 0.122 RESID 150 (P): HA 3.608 3.608 2.916 0.692 RESID 150 (P): CA 63.242 63.242 64.450 -1.208 RESID 150 (P): CB 28.095 28.095 31.297 -3.202 RESID 151 (S): N 112.839 112.839 112.037 0.802 RESID 151 (S): HA 3.835 3.835 4.303 -0.468 RESID 151 (S): CA 59.270 59.270 59.084 0.186 RESID 151 (S): CB 59.451 59.451 62.956 -3.505 RESID 151 (S): H 8.519 8.519 7.769 0.750 RESID 152 (K): N 126.710 126.710 121.784 4.926 RESID 152 (K): HA 4.248 4.248 4.064 0.184 RESID 152 (K): CA 55.765 55.765 59.252 -3.487 RESID 152 (K): CB 30.257 30.257 32.337 -2.080 RESID 152 (K): H 7.006 7.006 8.273 -1.267 RESID 153 (Y): N 123.239 123.239 116.179 7.060 RESID 153 (Y): HA 4.258 4.258 4.536 -0.278 RESID 153 (Y): CA 59.309 59.309 57.687 1.622 RESID 153 (Y): CB 36.334 36.334 37.380 -1.046 RESID 153 (Y): H 8.058 8.058 8.132 -0.074 RESID 154 (I): N 120.253 120.253 121.882 -1.629 RESID 154 (I): HA 3.373 3.373 3.205 0.168 RESID 154 (I): CA 63.114 63.114 65.207 -2.093 RESID 154 (I): CB 35.948 35.948 37.303 -1.355 RESID 154 (I): H 8.193 8.193 7.875 0.318 RESID 155 (S): N 117.178 117.178 114.829 2.349 RESID 155 (S): HA 4.091 4.091 4.035 0.056 RESID 155 (S): CA 59.961 59.961 62.176 -2.215 RESID 155 (S): CB 60.148 60.148 62.652 -2.504 RESID 155 (S): H 8.020 8.020 7.793 0.227 RESID 156 (D): N 125.479 125.479 120.255 5.224 RESID 156 (D): HA 4.427 4.427 4.476 -0.049 RESID 156 (D): CA 54.760 54.760 56.189 -1.429 RESID 156 (D): CB 37.873 37.873 40.980 -3.107 RESID 156 (D): H 8.638 8.638 7.846 0.792 RESID 157 (R): N 121.542 121.542 118.043 3.499 RESID 157 (R): HA 4.111 4.111 4.392 -0.281 RESID 157 (R): CA 55.928 55.928 56.700 -0.772 RESID 157 (R): CB 27.816 27.816 30.551 -2.735 RESID 157 (R): H 7.888 7.888 7.437 0.451 RESID 158 (L): N 124.257 124.257 121.740 2.517 RESID 158 (L): HA 4.271 4.271 3.879 0.392 RESID 158 (L): CA 55.213 55.213 58.287 -3.074 RESID 158 (L): CB 38.945 38.945 41.260 -2.315 RESID 158 (L): H 8.442 8.442 8.160 0.282 RESID 159 (A): N 124.146 124.146 118.271 5.875 RESID 159 (A): HA 4.332 4.332 4.126 0.206 RESID 159 (A): CA 51.432 51.432 53.843 -2.411 RESID 159 (A): CB 15.907 15.907 18.849 -2.942 RESID 159 (A): H 8.086 8.086 7.942 0.144 RESID 160 (N): N 118.093 118.093 117.190 0.903 RESID 160 (N): HA 4.992 4.992 4.680 0.312 RESID 160 (N): CA 50.577 50.577 53.446 -2.869 RESID 160 (N): CB 37.733 37.733 38.188 -0.455 RESID 160 (N): H 7.445 7.445 7.623 -0.178 RESID 161 (G): N 108.365 108.365 105.643 2.722 RESID 161 (G): CA 43.646 43.646 44.928 -1.282 RESID 161 (G): H 7.743 7.743 7.521 0.222 RESID 162 (A): N 123.928 123.928 121.984 1.944 RESID 162 (A): HA 4.873 4.873 4.948 -0.075 RESID 162 (A): CA 49.526 49.526 51.359 -1.833 RESID 162 (A): CB 18.060 18.060 21.203 -3.143 RESID 162 (A): H 8.035 8.035 7.398 0.637 RESID 163 (T): N 113.286 113.286 111.650 1.636 RESID 163 (T): HA 4.703 4.703 4.675 0.028 RESID 163 (T): CA 57.791 57.791 60.452 -2.661 RESID 163 (T): CB 68.974 68.974 71.336 -2.362 RESID 163 (T): H 8.451 8.451 8.358 0.093 RESID 164 (E): N 125.905 125.905 120.672 5.233 RESID 164 (E): HA 5.060 5.060 4.725 0.335 RESID 164 (E): CA 53.585 53.585 55.584 -1.999 RESID 164 (E): CB 29.211 29.211 31.421 -2.210 RESID 164 (E): H 8.716 8.716 8.592 0.124 N HA C CA CB H RESID 3 (A): 4.842 0.008 ----- -1.112 -3.845 0.118 RESID 4 (T): 1.054 0.003 ----- -3.017 -1.669 -0.159 RESID 5 (K): 5.557 -0.209 ----- -1.313 -4.096 0.018 RESID 6 (T): 4.562 -0.119 ----- -2.723 -2.405 -0.072 RESID 7 (E): 0.273 -0.247 ----- -1.631 -2.555 -0.016 RESID 8 (K): 3.816 ----- ----- -1.623 -2.188 0.033 RESID 9 (D): 3.557 -0.479 ----- -1.179 -3.422 -0.128 RESID 10 (T): 2.691 -0.275 ----- -2.318 -1.925 -0.144 RESID 11 (L): 2.126 -0.043 ----- -2.169 -2.914 -0.009 RESID 12 (Q): 3.391 -0.379 ----- -1.257 -3.888 -0.396 RESID 13 (S): 3.258 -0.071 ----- -2.157 -2.314 -0.628 RESID 14 (A): 3.257 -0.306 ----- -2.374 -2.367 -0.311 RESID 15 (L): 4.955 -0.184 ----- -2.966 -3.882 -0.710 RESID 16 (P): ----- -0.168 ----- -2.222 -2.639 ----- RESID 17 (V): 6.119 -0.200 ----- -1.633 -2.383 0.086 RESID 18 (I): 6.582 -0.240 ----- -3.236 -2.063 -0.211 RESID 19 (E): 5.915 -0.179 ----- -1.752 -2.385 0.131 RESID 20 (N): 5.632 -0.314 ----- -1.791 -3.442 -0.080 RESID 21 (A): 4.521 -0.157 ----- -1.109 -3.924 0.067 RESID 22 (E): 1.075 -0.252 ----- -1.681 -2.550 -0.125 RESID 23 (K): -0.094 -0.276 ----- -1.068 -3.039 -0.427 RESID 24 (N): 2.728 -0.105 ----- -1.538 -3.436 0.007 RESID 25 (T): 0.990 0.007 ----- -3.233 -2.071 -0.533 RESID 26 (V): 4.683 -0.153 ----- 0.218 -4.816 0.030 RESID 27 (V): 6.545 -0.219 ----- -1.886 -2.725 0.020 RESID 28 (T): 2.122 0.739 ----- -2.229 -0.596 -0.047 RESID 29 (K): 1.152 0.284 ----- -4.033 1.191 0.462 RESID 30 (T): 7.590 0.023 ----- -1.985 -4.092 0.528 RESID 31 (L): 4.146 0.235 ----- -3.725 -2.704 0.544 RESID 32 (V): 3.295 0.241 ----- -2.162 -1.444 0.477 RESID 33 (L): 4.093 0.012 ----- -0.739 -4.179 0.758 RESID 34 (P): ----- 0.098 ----- -1.944 -2.834 ----- RESID 35 (K): 8.890 0.116 ----- -1.979 -1.998 0.182 RESID 36 (S): 1.163 0.234 ----- -2.053 -0.054 0.046 RESID 37 (D): 4.432 0.094 ----- -1.409 -2.754 0.810 RESID 38 (D): 2.403 -0.126 ----- -3.152 -3.942 0.081 RESID 39 (G): 2.524 ----- ----- -2.613 ----- -0.048 RESID 40 (S): 5.988 -0.067 ----- -0.620 -4.048 0.811 RESID 41 (Q): 3.302 0.238 ----- -1.807 -2.732 -0.511 RESID 42 (Q): 15.123 0.962 ----- -3.008 -1.605 0.480 RESID 43 (T): 6.759 0.334 ----- -2.228 -3.477 1.180 RESID 44 (Q): 5.516 0.432 ----- -3.107 -3.946 0.764 RESID 45 (T): 2.231 0.335 ----- -1.899 -2.675 0.372 RESID 46 (I): 5.253 0.290 ----- -2.213 0.212 0.405 RESID 47 (T): 0.364 0.970 ----- -3.555 -0.972 0.310 RESID 48 (Y): 5.348 0.151 ----- -2.884 -2.271 0.788 RESID 49 (K): 3.613 0.195 ----- -3.002 -0.355 -0.348 RESID 50 (D): 9.605 -0.437 ----- -0.560 -5.535 1.060 RESID 51 (K): 7.455 0.191 ----- -2.615 -3.779 0.368 RESID 52 (T): 4.852 0.161 ----- -1.903 -2.731 0.945 RESID 53 (F): 4.642 -0.298 ----- -0.868 0.174 0.455 RESID 54 (L): -0.512 0.517 ----- -2.533 -1.420 0.789 RESID 55 (S): 6.655 0.208 ----- -1.929 -3.197 0.906 RESID 56 (L): 2.052 0.261 ----- -3.315 -1.004 -0.598 RESID 57 (A): 0.806 0.351 ----- -1.901 -2.106 0.023 RESID 58 (I): -0.673 0.543 ----- -3.993 0.130 1.302 RESID 59 (Q): 4.168 0.735 ----- -3.946 -0.802 0.914 RESID 60 (Q): 10.346 0.627 ----- -3.516 -3.839 0.590 RESID 61 (K): 3.741 0.364 ----- -2.765 -3.568 -0.203 RESID 62 (R): 0.883 0.042 ----- -1.919 -3.279 0.559 RESID 63 (P): ----- 0.383 ----- -3.197 -2.319 ----- RESID 64 (V): 4.824 -0.197 ----- -1.452 -2.131 -0.322 RESID 65 (S): 10.016 -0.202 ----- -2.237 -3.756 -0.077 RESID 66 (D): 1.558 -0.213 ----- -1.333 -3.080 0.067 RESID 67 (E): 1.306 0.135 ----- -2.238 -2.579 0.131 RESID 68 (L): 6.028 0.124 ----- -3.083 -1.721 -0.148 RESID 69 (K): 3.519 -0.022 ----- -2.231 -1.988 0.329 RESID 70 (T): 0.043 0.144 ----- -3.156 -2.522 0.087 RESID 71 (Y): 4.013 0.008 ----- -1.754 -1.722 -0.218 RESID 72 (I): 4.387 0.134 ----- -2.530 -1.716 0.330 RESID 73 (D): 6.237 -0.016 ----- -1.740 -2.920 0.755 RESID 74 (Q): -0.813 0.080 ----- -3.400 -1.392 -0.753 RESID 75 (H): 1.475 0.201 ----- -2.671 -3.379 0.267 RESID 76 (G): 7.917 ----- ----- -2.497 ----- 1.681 RESID 77 (V): 3.771 -0.070 ----- -0.306 -2.361 0.156 RESID 78 (E): 5.919 0.193 ----- -0.964 -1.858 0.422 RESID 79 (E): 2.325 -0.095 ----- -2.617 -2.693 1.199 RESID 80 (T): 4.254 -0.109 ----- -1.133 -3.923 -0.612 RESID 81 (Q): 3.572 0.101 ----- -2.500 -2.426 0.588 RESID 82 (K): 0.384 0.175 ----- -2.183 -2.026 0.024 RESID 83 (A): 3.471 0.281 ----- -2.712 -2.901 -0.390 RESID 84 (L): 5.199 0.160 ----- -2.361 -2.140 0.753 RESID 85 (L): 5.511 0.126 ----- -1.953 -2.863 0.330 RESID 86 (E): 3.531 -0.089 ----- -1.458 -3.017 -0.428 RESID 87 (A): 0.412 0.039 ----- -2.765 -2.860 0.224 RESID 88 (E): 4.413 0.040 ----- -1.749 -0.961 -0.121 RESID 89 (E): -0.632 0.014 ----- -3.468 -1.869 -0.236 RESID 90 (K): 2.566 -0.058 ----- -2.080 -1.628 -0.299 RESID 91 (D): 1.581 0.107 ----- -3.019 -2.875 -0.242 RESID 92 (K): 1.959 0.117 ----- -2.426 -2.521 0.052 RESID 93 (S): 3.793 0.272 ----- -2.561 -2.521 -0.027 RESID 94 (I): 6.042 -0.287 ----- -0.638 -2.943 0.679 RESID 95 (I): 3.049 0.107 ----- -3.128 -1.614 0.454 RESID 96 (E): 0.531 -0.011 ----- -2.579 -1.877 -0.609 RESID 97 (A): 3.864 -0.125 ----- -1.499 -3.559 0.038 RESID 98 (R): -1.761 0.019 ----- -1.716 -1.690 -0.081 RESID 99 (K): 2.595 0.180 ----- -2.357 -1.819 -0.193 RESID 100 (L): 3.993 0.064 ----- -2.595 -3.320 0.179 RESID 101 (A): 4.687 -0.075 ----- -2.495 -2.897 -0.655 RESID 102 (G): 5.175 ----- ----- -1.213 ----- 0.494 RESID 103 (F): 1.905 -0.009 ----- -3.359 -1.976 0.050 RESID 104 (K): 6.731 -0.219 ----- -1.899 -2.482 -0.082 RESID 105 (L): 4.106 0.062 ----- -2.315 -0.752 0.185 RESID 106 (E): 2.192 0.086 ----- -2.012 -1.803 0.544 RESID 107 (T): 12.434 0.134 ----- -0.898 -4.200 1.032 RESID 108 (K): 4.313 0.216 ----- -3.329 -1.908 0.266 RESID 109 (L): 2.897 0.375 ----- -3.073 -2.537 0.220 RESID 110 (L): 0.888 0.071 ----- -2.925 -1.887 -0.340 RESID 111 (S): 4.079 0.004 ----- -3.857 -2.651 0.796 RESID 112 (A): -4.932 -0.037 ----- -2.956 -2.064 0.005 RESID 113 (T): 0.193 0.219 ----- -2.631 -1.957 0.405 RESID 114 (E): 5.411 0.106 ----- -1.954 -1.783 -0.582 RESID 115 (L): 9.340 -0.467 ----- -1.505 -2.312 -0.051 RESID 116 (Q): 7.837 0.414 ----- -2.765 -1.449 -0.005 RESID 117 (T): 5.726 0.001 ----- -2.135 -3.483 -0.036 RESID 118 (T): 9.151 0.521 ----- -2.894 -3.904 0.734 RESID 119 (T): 5.863 0.339 ----- -3.058 -1.252 0.153 RESID 120 (S): 1.871 0.692 ----- -2.725 -0.930 0.969 RESID 121 (F): -3.373 0.108 ----- -2.656 -1.917 -0.169 RESID 122 (D): 1.297 -0.258 ----- -2.658 -2.184 -0.037 RESID 123 (F): 1.015 0.568 ----- -4.558 -3.451 -0.485 RESID 124 (Q): 3.002 0.294 ----- -2.558 -1.791 0.665 RESID 125 (V): 3.136 -0.002 ----- -1.657 0.070 -0.785 RESID 126 (L): 1.846 -0.089 ----- -0.948 -1.585 0.482 RESID 127 (D): 0.422 0.153 ----- -4.311 -2.339 0.100 RESID 128 (V): 5.617 -0.038 ----- -2.602 -2.324 0.254 RESID 129 (K): 5.887 0.025 ----- -1.857 -2.946 -0.002 RESID 130 (K): 4.244 -0.288 ----- -0.623 -3.241 -0.132 RESID 131 (A): -0.464 -0.121 ----- -2.809 -1.793 -0.041 RESID 132 (S): -1.215 -0.072 ----- -1.387 -2.143 -0.340 RESID 133 (Q): 1.680 -0.208 ----- -2.067 -2.646 -0.626 RESID 134 (L): -0.333 0.090 ----- -2.282 -0.549 -0.656 RESID 135 (E): 5.261 0.256 ----- -2.179 -1.500 1.065 RESID 136 (H): -0.979 -0.003 ----- -2.162 -1.330 0.534 RESID 137 (L): -1.176 0.057 ----- -4.520 -2.452 -1.587 RESID 138 (K): 4.518 0.108 ----- -1.675 -1.830 0.354 RESID 139 (N): 3.062 0.068 ----- -2.704 -3.011 0.705 RESID 140 (I): 2.311 -0.305 ----- -0.879 -4.353 0.170 RESID 141 (G): -3.995 ----- ----- -0.154 ----- -1.128 RESID 142 (L): 1.371 -0.158 ----- -2.907 -0.862 0.746 RESID 143 (E): 0.044 -0.090 ----- -2.124 -2.285 -0.043 RESID 144 (N): 2.801 0.046 ----- -2.868 -2.446 -0.726 RESID 145 (L): 5.586 -0.026 ----- -0.536 -2.593 0.390 RESID 146 (L): -0.482 0.054 ----- -2.923 -2.876 -0.509 RESID 147 (K): 4.715 0.236 ----- -2.497 -2.142 -0.566 RESID 148 (N): 2.514 0.117 ----- -1.840 -1.151 0.217 RESID 149 (E): 4.324 0.198 ----- -3.254 -2.626 0.122 RESID 150 (P): ----- 0.692 ----- -1.208 -3.202 ----- RESID 151 (S): 0.802 -0.468 ----- 0.186 -3.505 0.750 RESID 152 (K): 4.926 0.184 ----- -3.487 -2.080 -1.267 RESID 153 (Y): 7.060 -0.278 ----- 1.622 -1.046 -0.074 RESID 154 (I): -1.629 0.168 ----- -2.093 -1.355 0.318 RESID 155 (S): 2.349 0.056 ----- -2.215 -2.504 0.227 RESID 156 (D): 5.224 -0.049 ----- -1.429 -3.107 0.792 RESID 157 (R): 3.499 -0.281 ----- -0.772 -2.735 0.451 RESID 158 (L): 2.517 0.392 ----- -3.074 -2.315 0.282 RESID 159 (A): 5.875 0.206 ----- -2.411 -2.942 0.144 RESID 160 (N): 0.903 0.312 ----- -2.869 -0.455 -0.178 RESID 161 (G): 2.722 ----- ----- -1.282 ----- 0.222 RESID 162 (A): 1.944 -0.075 ----- -1.833 -3.143 0.637 RESID 163 (T): 1.636 0.028 ----- -2.661 -2.362 0.093 RESID 164 (E): 5.233 0.335 ----- -1.999 -2.210 0.124 DATA CS_STAT_INFO N RMS: 4.526 ppm Count: 158 Average Difference: -3.442 +/- 2.949 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 157 Average Difference: -0.064 +/- 0.267 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: 2.397 ppm Count: 163 Average Difference: 2.204 +/- 0.946 ppm DATA CS_STAT_INFO CB RMS: 2.613 ppm Count: 158 Average Difference: 2.388 +/- 1.065 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 158 Average Difference: -0.128 +/- 0.514 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.675 4.675 4.547 0.128 RESID 2 (P): CA 60.808 60.808 62.629 -1.821 RESID 2 (P): CB 30.070 30.070 32.752 -2.683 RESID 3 (A): N 126.741 126.741 123.414 3.327 RESID 3 (A): HA 4.494 4.494 4.691 -0.197 RESID 3 (A): CA 50.202 50.202 51.489 -1.287 RESID 3 (A): CB 16.818 16.818 20.673 -3.855 RESID 3 (A): H 8.440 8.440 8.347 0.093 RESID 4 (T): N 116.015 116.015 117.514 -1.499 RESID 4 (T): HA 4.393 4.393 4.183 0.210 RESID 4 (T): CA 59.148 59.148 63.138 -3.990 RESID 4 (T): CB 67.580 67.580 69.389 -1.809 RESID 4 (T): H 8.050 8.050 8.558 -0.508 RESID 5 (K): N 126.350 126.350 120.552 5.798 RESID 5 (K): HA 4.505 4.505 4.802 -0.297 RESID 5 (K): CA 53.917 53.917 55.786 -1.869 RESID 5 (K): CB 30.684 30.684 34.498 -3.814 RESID 5 (K): H 8.332 8.332 8.159 0.173 RESID 6 (T): N 118.124 118.124 113.278 4.846 RESID 6 (T): HA 4.440 4.440 4.618 -0.178 RESID 6 (T): CA 59.282 59.282 61.357 -2.075 RESID 6 (T): CB 67.685 67.685 71.014 -3.329 RESID 6 (T): H 8.283 8.283 8.376 -0.093 RESID 7 (E): N 125.934 125.934 122.601 3.333 RESID 7 (E): HA 4.344 4.344 5.024 -0.680 RESID 7 (E): CA 54.181 54.181 55.453 -1.272 RESID 7 (E): CB 27.816 27.816 33.537 -5.721 RESID 7 (E): H 8.487 8.487 8.930 -0.443 RESID 8 (K): N 123.945 123.945 120.220 3.725 RESID 8 (K): CA 53.935 53.935 55.588 -1.653 RESID 8 (K): CB 30.565 30.565 33.958 -3.393 RESID 8 (K): H 8.278 8.278 8.310 -0.032 RESID 9 (D): N 123.624 123.624 121.735 1.889 RESID 9 (D): HA 4.339 4.339 4.618 -0.279 RESID 9 (D): CA 52.123 52.123 54.963 -2.840 RESID 9 (D): CB 38.933 38.933 40.981 -2.048 RESID 9 (D): H 8.277 8.277 8.375 -0.098 RESID 10 (T): N 116.812 116.812 116.054 0.758 RESID 10 (T): HA 4.349 4.349 4.557 -0.208 RESID 10 (T): CA 59.634 59.634 61.845 -2.211 RESID 10 (T): CB 67.254 67.254 69.639 -2.385 RESID 10 (T): H 8.049 8.049 8.148 -0.099 RESID 11 (L): N 126.610 126.610 122.738 3.872 RESID 11 (L): HA 4.392 4.392 4.861 -0.469 RESID 11 (L): CA 53.078 53.078 53.656 -0.578 RESID 11 (L): CB 39.633 39.633 43.949 -4.316 RESID 11 (L): H 8.191 8.191 8.735 -0.544 RESID 12 (Q): N 123.274 123.274 119.591 3.683 RESID 12 (Q): HA 4.382 4.382 4.740 -0.358 RESID 12 (Q): CA 53.574 53.574 55.074 -1.500 RESID 12 (Q): CB 26.803 26.803 31.304 -4.501 RESID 12 (Q): H 8.280 8.280 8.581 -0.301 RESID 13 (S): N 119.027 119.027 115.291 3.736 RESID 13 (S): HA 4.471 4.471 4.734 -0.263 RESID 13 (S): CA 55.869 55.869 57.815 -1.946 RESID 13 (S): CB 61.424 61.424 65.227 -3.803 RESID 13 (S): H 8.178 8.178 8.486 -0.308 RESID 14 (A): N 128.314 128.314 125.114 3.200 RESID 14 (A): HA 4.434 4.434 4.550 -0.116 RESID 14 (A): CA 49.696 49.696 52.097 -2.401 RESID 14 (A): CB 17.081 17.081 19.119 -2.038 RESID 14 (A): H 8.195 8.195 8.276 -0.081 RESID 15 (L): N 125.175 125.175 123.218 1.957 RESID 15 (L): HA 4.640 4.640 4.945 -0.305 RESID 15 (L): CA 50.604 50.604 53.375 -2.771 RESID 15 (L): CB 39.467 39.467 43.127 -3.660 RESID 15 (L): H 8.050 8.050 8.434 -0.384 RESID 16 (P): HA 4.504 4.504 4.879 -0.375 RESID 16 (P): CA 60.631 60.631 62.756 -2.125 RESID 16 (P): CB 29.658 29.658 33.945 -4.287 RESID 17 (V): N 123.223 123.223 118.945 4.278 RESID 17 (V): HA 4.134 4.134 4.439 -0.305 RESID 17 (V): CA 59.827 59.827 61.539 -1.712 RESID 17 (V): CB 30.377 30.377 34.192 -3.815 RESID 17 (V): H 8.134 8.134 8.084 0.050 RESID 18 (I): N 127.777 127.777 122.100 5.677 RESID 18 (I): HA 4.243 4.243 4.511 -0.268 RESID 18 (I): CA 58.322 58.322 60.686 -2.364 RESID 18 (I): CB 36.254 36.254 39.938 -3.684 RESID 18 (I): H 8.187 8.187 8.155 0.032 RESID 19 (E): N 128.148 128.148 126.271 1.877 RESID 19 (E): HA 4.337 4.337 4.542 -0.205 RESID 19 (E): CA 54.091 54.091 56.561 -2.470 RESID 19 (E): CB 28.176 28.176 30.701 -2.525 RESID 19 (E): H 8.475 8.475 8.566 -0.091 RESID 20 (N): N 122.788 122.788 123.420 -0.632 RESID 20 (N): HA 4.695 4.695 4.901 -0.206 RESID 20 (N): CA 50.822 50.822 53.059 -2.237 RESID 20 (N): CB 36.366 36.366 38.866 -2.500 RESID 20 (N): H 8.477 8.477 8.756 -0.279 RESID 21 (A): N 127.253 127.253 127.331 -0.078 RESID 21 (A): HA 4.321 4.321 4.590 -0.269 RESID 21 (A): CA 50.688 50.688 51.750 -1.062 RESID 21 (A): CB 16.913 16.913 20.383 -3.470 RESID 21 (A): H 8.325 8.325 8.098 0.227 RESID 22 (E): N 122.044 122.044 120.937 1.107 RESID 22 (E): HA 4.293 4.293 4.226 0.067 RESID 22 (E): CA 54.583 54.583 56.334 -1.751 RESID 22 (E): CB 27.285 27.285 27.930 -0.645 RESID 22 (E): H 8.415 8.415 8.513 -0.098 RESID 23 (K): N 123.622 123.622 121.686 1.936 RESID 23 (K): HA 4.325 4.325 4.248 0.077 RESID 23 (K): CA 54.496 54.496 55.997 -1.501 RESID 23 (K): CB 30.653 30.653 33.251 -2.598 RESID 23 (K): H 8.127 8.127 7.964 0.163 RESID 24 (N): N 120.652 120.652 119.471 1.181 RESID 24 (N): HA 4.841 4.841 4.603 0.238 RESID 24 (N): CA 50.663 50.663 53.535 -2.872 RESID 24 (N): CB 36.775 36.775 39.196 -2.421 RESID 24 (N): H 8.424 8.424 8.577 -0.153 RESID 25 (T): N 117.102 117.102 115.541 1.561 RESID 25 (T): HA 4.367 4.367 4.213 0.154 RESID 25 (T): CA 59.500 59.500 62.407 -2.907 RESID 25 (T): CB 67.610 67.610 70.165 -2.555 RESID 25 (T): H 7.852 7.852 8.261 -0.409 RESID 26 (V): N 126.491 126.491 123.075 3.416 RESID 26 (V): HA 4.167 4.167 3.870 0.297 RESID 26 (V): CA 60.193 60.193 62.352 -2.159 RESID 26 (V): CB 29.605 29.605 32.453 -2.848 RESID 26 (V): H 8.080 8.080 8.088 -0.008 RESID 27 (V): N 132.992 132.992 128.979 4.013 RESID 27 (V): HA 4.081 4.081 4.253 -0.172 RESID 27 (V): CA 58.984 58.984 60.436 -1.452 RESID 27 (V): CB 31.540 31.540 33.478 -1.938 RESID 27 (V): H 8.830 8.830 8.653 0.177 RESID 28 (T): N 123.576 123.576 119.797 3.779 RESID 28 (T): HA 5.553 5.553 4.898 0.655 RESID 28 (T): CA 58.738 58.738 60.594 -1.856 RESID 28 (T): CB 68.443 68.443 68.849 -0.406 RESID 28 (T): H 8.165 8.165 8.291 -0.126 RESID 29 (K): N 129.099 129.099 126.112 2.987 RESID 29 (K): HA 4.942 4.942 4.470 0.472 RESID 29 (K): CA 51.779 51.779 56.426 -4.647 RESID 29 (K): CB 35.096 35.096 34.030 1.066 RESID 29 (K): H 9.273 9.273 8.951 0.322 RESID 30 (T): N 123.510 123.510 119.209 4.301 RESID 30 (T): HA 5.428 5.428 4.878 0.550 RESID 30 (T): CA 59.784 59.784 62.113 -2.329 RESID 30 (T): CB 67.818 67.818 70.847 -3.029 RESID 30 (T): H 8.993 8.993 8.238 0.755 RESID 31 (L): N 128.293 128.293 128.956 -0.663 RESID 31 (L): HA 5.220 5.220 4.902 0.318 RESID 31 (L): CA 50.055 50.055 53.240 -3.185 RESID 31 (L): CB 43.399 43.399 42.817 0.582 RESID 31 (L): H 9.557 9.557 8.696 0.861 RESID 32 (V): N 126.919 126.919 126.215 0.704 RESID 32 (V): HA 4.451 4.451 4.048 0.403 RESID 32 (V): CA 59.664 59.664 62.047 -2.383 RESID 32 (V): CB 29.449 29.449 30.584 -1.135 RESID 32 (V): H 9.364 9.364 8.600 0.764 RESID 33 (L): N 133.503 133.503 129.339 4.164 RESID 33 (L): HA 4.556 4.556 4.352 0.204 RESID 33 (L): CA 52.004 52.004 54.067 -2.063 RESID 33 (L): CB 36.847 36.847 41.327 -4.480 RESID 33 (L): H 8.587 8.587 7.784 0.803 RESID 34 (P): HA 4.481 4.481 4.431 0.050 RESID 34 (P): CA 60.445 60.445 62.380 -1.935 RESID 34 (P): CB 29.565 29.565 32.311 -2.746 RESID 35 (K): N 127.420 127.420 118.839 8.581 RESID 35 (K): HA 4.366 4.366 4.119 0.247 RESID 35 (K): CA 55.119 55.119 57.089 -1.970 RESID 35 (K): CB 30.594 30.594 32.886 -2.292 RESID 35 (K): H 8.666 8.666 8.476 0.190 RESID 36 (S): N 122.222 122.222 120.240 1.982 RESID 36 (S): HA 4.753 4.753 4.484 0.269 RESID 36 (S): CA 55.328 55.328 59.278 -3.950 RESID 36 (S): CB 61.728 61.728 61.945 -0.217 RESID 36 (S): H 8.771 8.771 8.544 0.227 RESID 37 (D): N 126.346 126.346 124.523 1.823 RESID 37 (D): HA 4.454 4.454 4.291 0.163 RESID 37 (D): CA 54.616 54.616 57.762 -3.146 RESID 37 (D): CB 37.985 37.985 40.377 -2.392 RESID 37 (D): H 8.859 8.859 8.612 0.247 RESID 38 (D): N 119.171 119.171 120.654 -1.483 RESID 38 (D): HA 4.615 4.615 4.692 -0.077 RESID 38 (D): CA 50.788 50.788 54.759 -3.971 RESID 38 (D): CB 37.635 37.635 41.319 -3.684 RESID 38 (D): H 7.944 7.944 8.385 -0.441 RESID 39 (G): N 110.352 110.352 108.409 1.943 RESID 39 (G): CA 42.761 42.761 45.402 -2.641 RESID 39 (G): H 8.145 8.145 8.237 -0.092 RESID 40 (S): N 120.090 120.090 119.261 0.829 RESID 40 (S): HA 4.877 4.877 4.678 0.199 RESID 40 (S): CA 56.525 56.525 58.169 -1.644 RESID 40 (S): CB 62.245 62.245 64.593 -2.348 RESID 40 (S): H 8.344 8.344 7.991 0.353 RESID 41 (Q): N 122.551 122.551 121.605 0.946 RESID 41 (Q): HA 4.927 4.927 4.822 0.105 RESID 41 (Q): CA 53.414 53.414 55.439 -2.025 RESID 41 (Q): CB 30.314 30.314 33.072 -2.758 RESID 41 (Q): H 8.627 8.627 8.841 -0.214 RESID 42 (Q): N 131.724 131.724 119.505 12.219 RESID 42 (Q): HA 5.611 5.611 4.975 0.636 RESID 42 (Q): CA 52.072 52.072 53.929 -1.857 RESID 42 (Q): CB 30.319 30.319 32.744 -2.425 RESID 42 (Q): H 9.189 9.189 8.810 0.379 RESID 43 (T): N 122.202 122.202 113.987 8.215 RESID 43 (T): HA 5.380 5.380 4.773 0.607 RESID 43 (T): CA 58.863 58.863 60.950 -2.087 RESID 43 (T): CB 68.893 68.893 71.960 -3.067 RESID 43 (T): H 9.139 9.139 8.341 0.798 RESID 44 (Q): N 127.190 127.190 120.045 7.145 RESID 44 (Q): HA 5.634 5.634 5.180 0.454 RESID 44 (Q): CA 51.668 51.668 54.609 -2.941 RESID 44 (Q): CB 28.910 28.910 33.452 -4.542 RESID 44 (Q): H 9.760 9.760 8.492 1.268 RESID 45 (T): N 123.479 123.479 117.422 6.057 RESID 45 (T): HA 5.421 5.421 5.191 0.230 RESID 45 (T): CA 60.071 60.071 60.713 -0.642 RESID 45 (T): CB 67.541 67.541 71.281 -3.740 RESID 45 (T): H 9.518 9.518 9.182 0.336 RESID 46 (I): N 133.908 133.908 125.046 8.862 RESID 46 (I): HA 5.003 5.003 4.737 0.266 RESID 46 (I): CA 58.471 58.471 60.953 -2.482 RESID 46 (I): CB 39.945 39.945 41.803 -1.858 RESID 46 (I): H 9.830 9.830 9.212 0.618 RESID 47 (T): N 124.701 124.701 124.249 0.452 RESID 47 (T): HA 6.048 6.048 5.502 0.546 RESID 47 (T): CA 58.551 58.551 61.551 -3.000 RESID 47 (T): CB 67.819 67.819 69.801 -1.982 RESID 47 (T): H 8.843 8.843 8.910 -0.067 RESID 48 (Y): N 127.369 127.369 122.158 5.211 RESID 48 (Y): HA 5.278 5.278 5.122 0.156 RESID 48 (Y): CA 53.729 53.729 55.913 -2.184 RESID 48 (Y): CB 39.432 39.432 42.049 -2.617 RESID 48 (Y): H 9.638 9.638 8.498 1.140 RESID 49 (K): N 122.138 122.138 116.932 5.206 RESID 49 (K): HA 4.656 4.656 4.390 0.266 RESID 49 (K): CA 52.972 52.972 56.593 -3.621 RESID 49 (K): CB 33.603 33.603 32.967 0.636 RESID 49 (K): H 8.560 8.560 8.868 -0.308 RESID 50 (D): N 130.208 130.208 120.947 9.261 RESID 50 (D): HA 4.304 4.304 4.664 -0.360 RESID 50 (D): CA 54.760 54.760 55.064 -0.304 RESID 50 (D): CB 37.339 37.339 42.666 -5.327 RESID 50 (D): H 9.597 9.597 8.557 1.040 RESID 51 (K): N 124.586 124.586 118.462 6.124 RESID 51 (K): HA 4.531 4.531 4.441 0.090 RESID 51 (K): CA 53.734 53.734 56.274 -2.540 RESID 51 (K): CB 30.395 30.395 33.733 -3.338 RESID 51 (K): H 8.450 8.450 8.197 0.253 RESID 52 (T): N 120.044 120.044 113.899 6.145 RESID 52 (T): HA 4.717 4.717 4.498 0.219 RESID 52 (T): CA 59.313 59.313 60.805 -1.492 RESID 52 (T): CB 68.815 68.815 71.699 -2.884 RESID 52 (T): H 8.658 8.658 7.626 1.032 RESID 53 (F): N 128.987 128.987 123.929 5.058 RESID 53 (F): HA 4.283 4.283 4.459 -0.176 RESID 53 (F): CA 57.989 57.989 58.867 -0.878 RESID 53 (F): CB 38.311 38.311 37.883 0.428 RESID 53 (F): H 9.218 9.218 8.761 0.457 RESID 54 (L): N 124.874 124.874 125.588 -0.714 RESID 54 (L): HA 4.929 4.929 4.230 0.699 RESID 54 (L): CA 54.241 54.241 57.300 -3.059 RESID 54 (L): CB 40.517 40.517 42.753 -2.236 RESID 54 (L): H 9.391 9.391 8.640 0.751 RESID 55 (S): N 115.516 115.516 108.985 6.531 RESID 55 (S): HA 5.194 5.194 5.526 -0.332 RESID 55 (S): CA 55.818 55.818 57.223 -1.405 RESID 55 (S): CB 63.474 63.474 65.472 -1.998 RESID 55 (S): H 8.736 8.736 7.748 0.988 RESID 56 (L): N 124.352 124.352 122.127 2.225 RESID 56 (L): HA 5.543 5.543 5.434 0.109 RESID 56 (L): CA 51.637 51.637 54.396 -2.759 RESID 56 (L): CB 45.513 45.513 47.386 -1.873 RESID 56 (L): H 8.328 8.328 8.418 -0.090 RESID 57 (A): N 131.450 131.450 123.365 8.085 RESID 57 (A): HA 5.505 5.505 5.599 -0.094 RESID 57 (A): CA 48.202 48.202 50.559 -2.357 RESID 57 (A): CB 18.964 18.964 22.866 -3.902 RESID 57 (A): H 9.208 9.208 8.714 0.494 RESID 58 (I): N 126.248 126.248 120.169 6.079 RESID 58 (I): HA 4.784 4.784 4.804 -0.020 RESID 58 (I): CA 58.247 58.247 60.161 -1.914 RESID 58 (I): CB 38.045 38.045 40.650 -2.604 RESID 58 (I): H 9.597 9.597 8.950 0.647 RESID 59 (Q): N 132.065 132.065 126.555 5.510 RESID 59 (Q): HA 5.247 5.247 4.666 0.581 RESID 59 (Q): CA 52.164 52.164 55.789 -3.625 RESID 59 (Q): CB 29.661 29.661 30.353 -0.692 RESID 59 (Q): H 9.389 9.389 8.317 1.072 RESID 60 (Q): N 130.314 130.314 119.824 10.490 RESID 60 (Q): HA 5.209 5.209 5.045 0.164 RESID 60 (Q): CA 52.021 52.021 54.519 -2.498 RESID 60 (Q): CB 29.476 29.476 33.480 -4.005 RESID 60 (Q): H 9.471 9.471 8.903 0.568 RESID 61 (K): N 131.044 131.044 124.234 6.810 RESID 61 (K): HA 5.415 5.415 5.084 0.331 RESID 61 (K): CA 53.120 53.120 56.328 -3.208 RESID 61 (K): CB 32.417 32.417 36.033 -3.616 RESID 61 (K): H 8.893 8.893 9.059 -0.166 RESID 62 (R): N 125.397 125.397 121.531 3.866 RESID 62 (R): HA 5.003 5.003 5.402 -0.399 RESID 62 (R): CA 51.091 51.091 53.648 -2.557 RESID 62 (R): CB 29.878 29.878 31.954 -2.076 RESID 62 (R): H 9.120 9.120 8.121 0.999 RESID 63 (P): HA 4.975 4.975 5.008 -0.033 RESID 63 (P): CA 59.497 59.497 62.493 -2.996 RESID 63 (P): CB 29.884 29.884 32.632 -2.748 RESID 64 (V): N 121.305 121.305 116.707 4.598 RESID 64 (V): HA 4.024 4.024 4.500 -0.476 RESID 64 (V): CA 59.677 59.677 60.668 -0.991 RESID 64 (V): CB 30.365 30.365 34.720 -4.355 RESID 64 (V): H 7.520 7.520 8.269 -0.749 RESID 65 (S): N 123.215 123.215 118.468 4.747 RESID 65 (S): HA 4.521 4.521 4.705 -0.184 RESID 65 (S): CA 54.897 54.897 59.057 -4.160 RESID 65 (S): CB 62.564 62.564 64.396 -1.832 RESID 65 (S): H 8.080 8.080 8.630 -0.550 RESID 66 (D): N 123.802 123.802 121.716 2.086 RESID 66 (D): HA 4.429 4.429 4.689 -0.260 RESID 66 (D): CA 55.378 55.378 55.195 0.183 RESID 66 (D): CB 38.038 38.038 41.011 -2.973 RESID 66 (D): H 8.900 8.900 7.970 0.930 RESID 67 (E): N 121.943 121.943 120.574 1.369 RESID 67 (E): HA 4.189 4.189 4.125 0.064 RESID 67 (E): CA 57.440 57.440 59.076 -1.636 RESID 67 (E): CB 26.785 26.785 29.701 -2.916 RESID 67 (E): H 8.717 8.717 8.491 0.226 RESID 68 (L): N 125.458 125.458 120.345 5.113 RESID 68 (L): HA 4.343 4.343 4.159 0.184 RESID 68 (L): CA 54.472 54.472 57.231 -2.759 RESID 68 (L): CB 39.404 39.404 41.835 -2.431 RESID 68 (L): H 7.820 7.820 7.994 -0.174 RESID 69 (K): N 123.868 123.868 119.981 3.887 RESID 69 (K): HA 4.006 4.006 3.999 0.007 RESID 69 (K): CA 57.617 57.617 59.318 -1.700 RESID 69 (K): CB 30.037 30.037 31.973 -1.935 RESID 69 (K): H 8.690 8.690 8.414 0.276 RESID 70 (T): N 117.109 117.109 115.886 1.223 RESID 70 (T): HA 4.088 4.088 3.953 0.135 RESID 70 (T): CA 63.879 63.879 67.032 -3.153 RESID 70 (T): CB 66.383 66.383 68.692 -2.308 RESID 70 (T): H 7.935 7.935 7.733 0.202 RESID 71 (Y): N 127.006 127.006 122.275 4.731 RESID 71 (Y): HA 4.205 4.205 4.284 -0.079 RESID 71 (Y): CA 60.225 60.225 61.890 -1.665 RESID 71 (Y): CB 36.545 36.545 38.421 -1.876 RESID 71 (Y): H 7.683 7.683 7.616 0.067 RESID 72 (I): N 125.064 125.064 120.562 4.502 RESID 72 (I): HA 3.679 3.679 3.703 -0.024 RESID 72 (I): CA 62.895 62.895 65.102 -2.207 RESID 72 (I): CB 36.276 36.276 37.823 -1.547 RESID 72 (I): H 9.083 9.083 7.940 1.143 RESID 73 (D): N 124.900 124.900 119.134 5.766 RESID 73 (D): HA 4.389 4.389 4.462 -0.073 RESID 73 (D): CA 55.038 55.038 56.691 -1.653 RESID 73 (D): CB 38.107 38.107 40.952 -2.845 RESID 73 (D): H 8.751 8.751 7.847 0.904 RESID 74 (Q): N 117.025 117.025 117.216 -0.191 RESID 74 (Q): HA 4.138 4.138 3.996 0.142 RESID 74 (Q): CA 54.810 54.810 58.464 -3.654 RESID 74 (Q): CB 27.564 27.564 29.418 -1.854 RESID 74 (Q): H 7.447 7.447 7.733 -0.286 RESID 75 (H): N 116.494 116.494 114.476 2.018 RESID 75 (H): HA 4.716 4.716 4.559 0.157 RESID 75 (H): CA 54.066 54.066 56.657 -2.591 RESID 75 (H): CB 28.302 28.302 33.072 -4.770 RESID 75 (H): H 8.402 8.402 7.911 0.491 RESID 76 (G): N 112.564 112.564 105.038 7.526 RESID 76 (G): CA 41.896 41.896 44.928 -3.032 RESID 76 (G): H 9.091 9.091 7.787 1.304 RESID 77 (V): N 124.763 124.763 121.874 2.889 RESID 77 (V): HA 3.565 3.565 3.760 -0.195 RESID 77 (V): CA 64.951 64.951 65.422 -0.471 RESID 77 (V): CB 29.838 29.838 32.047 -2.209 RESID 77 (V): H 8.927 8.927 8.578 0.349 RESID 78 (E): N 124.388 124.388 118.706 5.682 RESID 78 (E): HA 4.148 4.148 4.126 0.022 RESID 78 (E): CA 58.316 58.316 59.111 -0.795 RESID 78 (E): CB 26.459 26.459 28.712 -2.253 RESID 78 (E): H 8.781 8.781 8.664 0.117 RESID 79 (E): N 121.887 121.887 119.118 2.769 RESID 79 (E): HA 4.188 4.188 4.158 0.030 RESID 79 (E): CA 56.545 56.545 59.243 -2.698 RESID 79 (E): CB 27.033 27.033 29.370 -2.337 RESID 79 (E): H 9.231 9.231 8.460 0.771 RESID 80 (T): N 120.781 120.781 116.518 4.263 RESID 80 (T): HA 4.059 4.059 3.973 0.086 RESID 80 (T): CA 65.487 65.487 66.678 -1.191 RESID 80 (T): CB 64.369 64.369 68.403 -4.034 RESID 80 (T): H 7.858 7.858 8.431 -0.573 RESID 81 (Q): N 125.303 125.303 120.634 4.669 RESID 81 (Q): HA 4.044 4.044 3.969 0.075 RESID 81 (Q): CA 56.969 56.969 59.034 -2.065 RESID 81 (Q): CB 26.077 26.077 28.245 -2.168 RESID 81 (Q): H 8.765 8.765 7.828 0.937 RESID 82 (K): N 120.458 120.458 118.670 1.788 RESID 82 (K): HA 4.089 4.089 4.082 0.007 RESID 82 (K): CA 57.312 57.312 58.023 -0.711 RESID 82 (K): CB 30.154 30.154 32.072 -1.918 RESID 82 (K): H 7.521 7.521 7.924 -0.403 RESID 83 (A): N 125.234 125.234 122.612 2.622 RESID 83 (A): HA 4.217 4.217 3.796 0.421 RESID 83 (A): CA 52.442 52.442 54.594 -2.152 RESID 83 (A): CB 15.287 15.287 17.050 -1.763 RESID 83 (A): H 7.782 7.782 7.897 -0.115 RESID 84 (L): N 123.348 123.348 118.763 4.585 RESID 84 (L): HA 4.058 4.058 3.791 0.267 RESID 84 (L): CA 55.499 55.499 58.102 -2.603 RESID 84 (L): CB 39.308 39.308 41.239 -1.931 RESID 84 (L): H 8.590 8.590 8.019 0.571 RESID 85 (L): N 122.872 122.872 117.858 5.014 RESID 85 (L): HA 4.170 4.170 3.942 0.228 RESID 85 (L): CA 55.396 55.396 57.444 -2.048 RESID 85 (L): CB 38.741 38.741 41.301 -2.560 RESID 85 (L): H 7.892 7.892 7.326 0.566 RESID 86 (E): N 122.713 122.713 119.441 3.272 RESID 86 (E): HA 4.085 4.085 3.984 0.101 RESID 86 (E): CA 56.745 56.745 59.270 -2.526 RESID 86 (E): CB 26.903 26.903 29.638 -2.735 RESID 86 (E): H 8.124 8.124 8.274 -0.150 RESID 87 (A): N 123.163 123.163 122.271 0.892 RESID 87 (A): HA 4.141 4.141 4.015 0.126 RESID 87 (A): CA 52.268 52.268 55.105 -2.837 RESID 87 (A): CB 15.632 15.632 18.154 -2.522 RESID 87 (A): H 7.765 7.765 7.905 -0.140 RESID 88 (E): N 121.945 121.945 117.761 4.184 RESID 88 (E): HA 4.084 4.084 4.019 0.065 RESID 88 (E): CA 56.935 56.935 58.692 -1.757 RESID 88 (E): CB 28.027 28.027 28.971 -0.944 RESID 88 (E): H 7.846 7.846 8.302 -0.456 RESID 89 (E): N 117.978 117.978 118.792 -0.814 RESID 89 (E): HA 4.093 4.093 4.101 -0.008 RESID 89 (E): CA 55.214 55.214 58.739 -3.525 RESID 89 (E): CB 27.407 27.407 29.432 -2.025 RESID 89 (E): H 7.634 7.634 7.629 0.005 RESID 90 (K): N 117.519 117.519 116.596 0.923 RESID 90 (K): HA 4.431 4.431 4.289 0.142 RESID 90 (K): CA 53.018 53.018 56.047 -3.029 RESID 90 (K): CB 31.031 31.031 32.321 -1.290 RESID 90 (K): H 7.247 7.247 7.661 -0.414 RESID 91 (D): N 124.888 124.888 122.463 2.425 RESID 91 (D): HA 4.683 4.683 4.588 0.095 RESID 91 (D): CA 51.199 51.199 53.610 -2.411 RESID 91 (D): CB 39.581 39.581 41.928 -2.347 RESID 91 (D): H 7.370 7.370 7.453 -0.083 RESID 92 (K): N 129.311 129.311 127.739 1.572 RESID 92 (K): HA 4.013 4.013 3.859 0.154 RESID 92 (K): CA 57.216 57.216 59.404 -2.188 RESID 92 (K): CB 30.015 30.015 31.870 -1.855 RESID 92 (K): H 8.795 8.795 8.653 0.142 RESID 93 (S): N 118.112 118.112 116.518 1.594 RESID 93 (S): HA 4.439 4.439 4.171 0.268 RESID 93 (S): CA 58.945 58.945 61.168 -2.223 RESID 93 (S): CB 60.278 60.278 63.041 -2.763 RESID 93 (S): H 8.488 8.488 8.441 0.047 RESID 94 (I): N 128.950 128.950 122.355 6.595 RESID 94 (I): HA 3.482 3.482 3.485 -0.003 RESID 94 (I): CA 62.349 62.349 64.580 -2.231 RESID 94 (I): CB 34.753 34.753 37.868 -3.115 RESID 94 (I): H 7.722 7.722 7.333 0.389 RESID 95 (I): N 123.598 123.598 120.860 2.738 RESID 95 (I): HA 3.595 3.595 3.482 0.113 RESID 95 (I): CA 62.747 62.747 66.088 -3.341 RESID 95 (I): CB 35.972 35.972 37.411 -1.439 RESID 95 (I): H 8.378 8.378 8.620 -0.242 RESID 96 (E): N 118.317 118.317 118.576 -0.259 RESID 96 (E): HA 3.984 3.984 3.958 0.026 RESID 96 (E): CA 56.495 56.495 59.478 -2.983 RESID 96 (E): CB 27.173 27.173 29.231 -2.058 RESID 96 (E): H 7.680 7.680 7.915 -0.235 RESID 97 (A): N 124.797 124.797 122.282 2.515 RESID 97 (A): HA 3.825 3.825 3.802 0.023 RESID 97 (A): CA 52.297 52.297 54.559 -2.262 RESID 97 (A): CB 14.989 14.989 17.615 -2.626 RESID 97 (A): H 7.383 7.383 7.438 -0.055 RESID 98 (R): N 115.469 115.469 115.472 -0.003 RESID 98 (R): HA 4.306 4.306 4.323 -0.017 RESID 98 (R): CA 56.490 56.490 57.508 -1.018 RESID 98 (R): CB 28.238 28.238 29.867 -1.629 RESID 98 (R): H 8.229 8.229 8.138 0.091 RESID 99 (K): N 120.219 120.219 117.642 2.577 RESID 99 (K): HA 4.258 4.258 4.122 0.136 RESID 99 (K): CA 55.241 55.241 57.530 -2.289 RESID 99 (K): CB 30.496 30.496 32.251 -1.755 RESID 99 (K): H 7.270 7.270 7.427 -0.157 RESID 100 (L): N 123.800 123.800 119.670 4.130 RESID 100 (L): HA 4.341 4.341 4.351 -0.010 RESID 100 (L): CA 52.079 52.079 54.244 -2.165 RESID 100 (L): CB 39.131 39.131 42.322 -3.192 RESID 100 (L): H 7.837 7.837 7.711 0.126 RESID 101 (A): N 130.512 130.512 124.531 5.981 RESID 101 (A): HA 4.376 4.376 4.446 -0.070 RESID 101 (A): CA 50.404 50.404 53.190 -2.786 RESID 101 (A): CB 15.796 15.796 18.877 -3.081 RESID 101 (A): H 8.213 8.213 8.968 -0.755 RESID 102 (G): N 110.659 110.659 105.275 5.384 RESID 102 (G): CA 43.893 43.893 44.563 -0.670 RESID 102 (G): H 8.738 8.738 7.982 0.756 RESID 103 (F): N 123.097 123.097 121.748 1.349 RESID 103 (F): HA 5.220 5.220 5.484 -0.264 RESID 103 (F): CA 53.768 53.768 56.195 -2.427 RESID 103 (F): CB 40.574 40.574 42.553 -1.979 RESID 103 (F): H 7.514 7.514 7.423 0.091 RESID 104 (K): N 130.652 130.652 125.026 5.626 RESID 104 (K): HA 4.120 4.120 4.339 -0.219 RESID 104 (K): CA 52.979 52.979 54.441 -1.462 RESID 104 (K): CB 34.237 34.237 36.862 -2.625 RESID 104 (K): H 7.473 7.473 8.064 -0.591 RESID 105 (L): N 127.372 127.372 123.438 3.934 RESID 105 (L): HA 4.996 4.996 5.031 -0.035 RESID 105 (L): CA 51.736 51.736 54.238 -2.502 RESID 105 (L): CB 43.964 43.964 45.072 -1.108 RESID 105 (L): H 8.393 8.393 8.180 0.213 RESID 106 (E): N 129.358 129.358 125.661 3.697 RESID 106 (E): HA 4.844 4.844 4.663 0.181 RESID 106 (E): CA 52.790 52.790 54.888 -2.098 RESID 106 (E): CB 31.628 31.628 34.186 -2.558 RESID 106 (E): H 8.849 8.849 8.690 0.159 RESID 107 (T): N 131.118 131.118 116.801 14.317 RESID 107 (T): HA 5.110 5.110 5.063 0.047 RESID 107 (T): CA 59.832 59.832 60.406 -0.574 RESID 107 (T): CB 66.671 66.671 71.110 -4.439 RESID 107 (T): H 9.433 9.433 8.261 1.172 RESID 108 (K): N 129.114 129.114 123.193 5.921 RESID 108 (K): HA 4.824 4.824 4.655 0.169 RESID 108 (K): CA 52.194 52.194 54.630 -2.436 RESID 108 (K): CB 34.388 34.388 35.937 -1.549 RESID 108 (K): H 9.410 9.410 9.240 0.170 RESID 109 (L): N 129.323 129.323 127.367 1.956 RESID 109 (L): HA 4.704 4.704 4.503 0.201 RESID 109 (L): CA 52.108 52.108 54.282 -2.174 RESID 109 (L): CB 39.655 39.655 42.177 -2.522 RESID 109 (L): H 8.862 8.862 8.567 0.295 RESID 110 (L): N 129.123 129.123 127.430 1.693 RESID 110 (L): HA 4.223 4.223 4.132 0.091 RESID 110 (L): CA 53.782 53.782 56.887 -3.105 RESID 110 (L): CB 40.661 40.661 42.321 -1.660 RESID 110 (L): H 8.373 8.373 8.261 0.112 RESID 111 (S): N 114.587 114.587 110.199 4.388 RESID 111 (S): HA 4.557 4.557 4.605 -0.048 RESID 111 (S): CA 53.889 53.889 57.658 -3.769 RESID 111 (S): CB 61.830 61.830 64.913 -3.083 RESID 111 (S): H 8.400 8.400 7.879 0.521 RESID 112 (A): N 118.269 118.269 122.718 -4.449 RESID 112 (A): HA 4.309 4.309 4.316 -0.007 RESID 112 (A): CA 51.214 51.214 54.570 -3.356 RESID 112 (A): CB 16.588 16.588 18.413 -1.825 RESID 112 (A): H 8.556 8.556 8.574 -0.018 RESID 113 (T): N 102.878 102.878 101.964 0.914 RESID 113 (T): HA 4.662 4.662 4.502 0.160 RESID 113 (T): CA 58.689 58.689 61.526 -2.837 RESID 113 (T): CB 67.905 67.905 70.531 -2.627 RESID 113 (T): H 8.065 8.065 7.659 0.406 RESID 114 (E): N 126.514 126.514 121.032 5.482 RESID 114 (E): HA 5.014 5.014 5.140 -0.126 RESID 114 (E): CA 54.007 54.007 55.429 -1.422 RESID 114 (E): CB 32.913 32.913 34.517 -1.604 RESID 114 (E): H 7.357 7.357 7.783 -0.426 RESID 115 (L): N 128.058 128.058 120.377 7.681 RESID 115 (L): HA 4.922 4.922 5.471 -0.549 RESID 115 (L): CA 51.324 51.324 52.252 -0.928 RESID 115 (L): CB 44.139 44.139 45.879 -1.740 RESID 115 (L): H 8.930 8.930 8.611 0.319 RESID 116 (Q): N 126.540 126.540 118.151 8.389 RESID 116 (Q): HA 5.715 5.715 5.124 0.591 RESID 116 (Q): CA 51.700 51.700 54.739 -3.039 RESID 116 (Q): CB 32.292 32.292 33.217 -0.925 RESID 116 (Q): H 9.221 9.221 8.900 0.321 RESID 117 (T): N 125.213 125.213 120.029 5.184 RESID 117 (T): HA 5.353 5.353 5.310 0.043 RESID 117 (T): CA 58.926 58.926 60.907 -1.981 RESID 117 (T): CB 68.948 68.948 72.254 -3.305 RESID 117 (T): H 9.030 9.030 8.889 0.141 RESID 118 (T): N 127.799 127.799 118.785 9.014 RESID 118 (T): HA 5.527 5.527 5.144 0.383 RESID 118 (T): CA 59.201 59.201 61.894 -2.693 RESID 118 (T): CB 67.721 67.721 72.256 -4.535 RESID 118 (T): H 9.459 9.459 8.571 0.888 RESID 119 (T): N 129.258 129.258 121.957 7.301 RESID 119 (T): HA 4.885 4.885 4.723 0.162 RESID 119 (T): CA 58.463 58.463 61.255 -2.792 RESID 119 (T): CB 67.459 67.459 70.716 -3.257 RESID 119 (T): H 9.147 9.147 8.801 0.346 RESID 120 (S): N 123.389 123.389 120.046 3.343 RESID 120 (S): HA 5.328 5.328 5.058 0.270 RESID 120 (S): CA 54.386 54.386 56.384 -1.998 RESID 120 (S): CB 63.031 63.031 64.975 -1.944 RESID 120 (S): H 8.786 8.786 8.671 0.115 RESID 121 (F): N 121.245 121.245 122.663 -1.418 RESID 121 (F): HA 5.112 5.112 4.929 0.183 RESID 121 (F): CA 53.192 53.192 56.389 -3.197 RESID 121 (F): CB 40.265 40.265 40.627 -0.361 RESID 121 (F): H 8.831 8.831 9.229 -0.398 RESID 122 (D): N 124.765 124.765 125.892 -1.127 RESID 122 (D): HA 4.840 4.840 4.912 -0.072 RESID 122 (D): CA 49.837 49.837 53.925 -4.088 RESID 122 (D): CB 38.485 38.485 40.003 -1.518 RESID 122 (D): H 8.819 8.819 8.837 -0.018 RESID 123 (F): N 124.303 124.303 122.417 1.886 RESID 123 (F): HA 4.674 4.674 4.141 0.533 RESID 123 (F): CA 57.798 57.798 61.565 -3.767 RESID 123 (F): CB 35.540 35.540 38.700 -3.160 RESID 123 (F): H 8.262 8.262 7.948 0.314 RESID 124 (Q): N 120.792 120.792 117.635 3.157 RESID 124 (Q): HA 4.434 4.434 4.174 0.260 RESID 124 (Q): CA 56.083 56.083 58.396 -2.313 RESID 124 (Q): CB 27.129 27.129 28.952 -1.823 RESID 124 (Q): H 8.954 8.954 8.046 0.908 RESID 125 (V): N 114.091 114.091 110.649 3.442 RESID 125 (V): HA 4.409 4.409 4.396 0.013 RESID 125 (V): CA 59.298 59.298 61.425 -2.127 RESID 125 (V): CB 32.572 32.572 33.121 -0.549 RESID 125 (V): H 7.026 7.026 7.813 -0.787 RESID 126 (L): N 125.158 125.158 123.282 1.876 RESID 126 (L): HA 4.475 4.475 4.310 0.165 RESID 126 (L): CA 53.175 53.175 54.806 -1.631 RESID 126 (L): CB 42.054 42.054 42.643 -0.589 RESID 126 (L): H 8.106 8.106 7.739 0.367 RESID 127 (D): N 130.026 130.026 129.097 0.929 RESID 127 (D): HA 4.841 4.841 4.599 0.242 RESID 127 (D): CA 50.198 50.198 54.398 -4.200 RESID 127 (D): CB 37.689 37.689 40.280 -2.591 RESID 127 (D): H 9.129 9.129 8.968 0.161 RESID 128 (V): N 128.833 128.833 123.828 5.005 RESID 128 (V): HA 3.524 3.524 3.745 -0.221 RESID 128 (V): CA 63.668 63.668 64.970 -1.302 RESID 128 (V): CB 29.495 29.495 32.180 -2.685 RESID 128 (V): H 8.288 8.288 8.117 0.171 RESID 129 (K): N 123.914 123.914 117.487 6.427 RESID 129 (K): HA 4.043 4.043 4.025 0.018 RESID 129 (K): CA 56.789 56.789 58.874 -2.085 RESID 129 (K): CB 28.937 28.937 31.610 -2.673 RESID 129 (K): H 8.226 8.226 8.534 -0.308 RESID 130 (K): N 121.888 121.888 117.680 4.208 RESID 130 (K): HA 4.085 4.085 4.291 -0.206 RESID 130 (K): CA 56.146 56.146 57.346 -1.200 RESID 130 (K): CB 30.340 30.340 32.883 -2.543 RESID 130 (K): H 7.590 7.590 7.634 -0.044 RESID 131 (A): N 123.088 123.088 122.659 0.429 RESID 131 (A): HA 3.927 3.927 4.159 -0.232 RESID 131 (A): CA 52.402 52.402 55.023 -2.621 RESID 131 (A): CB 16.447 16.447 17.959 -1.512 RESID 131 (A): H 8.506 8.506 7.729 0.777 RESID 132 (S): N 110.456 110.456 112.391 -1.935 RESID 132 (S): HA 4.117 4.117 4.275 -0.158 RESID 132 (S): CA 58.289 58.289 59.850 -1.561 RESID 132 (S): CB 61.034 61.034 63.110 -2.076 RESID 132 (S): H 7.986 7.986 7.836 0.150 RESID 133 (Q): N 119.034 119.034 118.419 0.615 RESID 133 (Q): HA 4.402 4.402 4.574 -0.172 RESID 133 (Q): CA 52.525 52.525 54.458 -1.933 RESID 133 (Q): CB 27.234 27.234 28.650 -1.416 RESID 133 (Q): H 7.233 7.233 7.697 -0.464 RESID 134 (L): N 123.291 123.291 121.001 2.290 RESID 134 (L): HA 4.393 4.393 4.679 -0.286 RESID 134 (L): CA 52.316 52.316 53.302 -0.986 RESID 134 (L): CB 38.847 38.847 44.784 -5.937 RESID 134 (L): H 7.411 7.411 7.494 -0.083 RESID 135 (E): N 128.446 128.446 124.764 3.682 RESID 135 (E): HA 3.946 3.946 3.877 0.069 RESID 135 (E): CA 57.384 57.384 59.833 -2.449 RESID 135 (E): CB 27.296 27.296 29.582 -2.286 RESID 135 (E): H 8.986 8.986 9.027 -0.041 RESID 136 (H): N 117.593 117.593 117.416 0.177 RESID 136 (H): HA 4.383 4.383 4.426 -0.043 RESID 136 (H): CA 56.685 56.685 58.282 -1.597 RESID 136 (H): CB 28.413 28.413 29.734 -1.321 RESID 136 (H): H 9.226 9.226 8.475 0.751 RESID 137 (L): N 115.463 115.463 116.321 -0.858 RESID 137 (L): HA 4.507 4.507 4.606 -0.099 RESID 137 (L): CA 51.948 51.948 54.261 -2.313 RESID 137 (L): CB 39.807 39.807 43.104 -3.297 RESID 137 (L): H 7.090 7.090 7.880 -0.790 RESID 138 (K): N 124.686 124.686 120.935 3.751 RESID 138 (K): HA 4.169 4.169 4.028 0.141 RESID 138 (K): CA 57.158 57.158 58.689 -1.531 RESID 138 (K): CB 30.088 30.088 31.963 -1.875 RESID 138 (K): H 7.698 7.698 7.707 -0.009 RESID 139 (N): N 118.077 118.077 116.612 1.465 RESID 139 (N): HA 4.673 4.673 4.607 0.066 RESID 139 (N): CA 51.782 51.782 53.882 -2.100 RESID 139 (N): CB 35.817 35.817 38.738 -2.921 RESID 139 (N): H 8.485 8.485 8.355 0.130 RESID 140 (I): N 120.880 120.880 119.281 1.599 RESID 140 (I): HA 4.030 4.030 4.208 -0.178 RESID 140 (I): CA 59.566 59.566 60.514 -0.948 RESID 140 (I): CB 35.774 35.774 39.020 -3.245 RESID 140 (I): H 7.549 7.549 7.581 -0.032 RESID 141 (G): N 110.676 110.676 111.709 -1.033 RESID 141 (G): CA 44.664 44.664 44.034 0.630 RESID 141 (G): H 7.663 7.663 8.387 -0.724 RESID 142 (L): N 123.857 123.857 123.795 0.062 RESID 142 (L): HA 3.693 3.693 3.909 -0.216 RESID 142 (L): CA 55.193 55.193 57.976 -2.783 RESID 142 (L): CB 40.609 40.609 41.556 -0.947 RESID 142 (L): H 8.496 8.496 7.680 0.816 RESID 143 (E): N 118.407 118.407 117.645 0.762 RESID 143 (E): HA 3.786 3.786 3.928 -0.142 RESID 143 (E): CA 57.222 57.222 58.996 -1.774 RESID 143 (E): CB 26.513 26.513 28.895 -2.382 RESID 143 (E): H 8.672 8.672 8.573 0.099 RESID 144 (N): N 118.477 118.477 114.613 3.864 RESID 144 (N): HA 4.442 4.442 4.540 -0.098 RESID 144 (N): CA 52.712 52.712 54.335 -1.623 RESID 144 (N): CB 35.955 35.955 38.472 -2.517 RESID 144 (N): H 7.656 7.656 7.898 -0.242 RESID 145 (L): N 125.354 125.354 118.949 6.405 RESID 145 (L): HA 3.797 3.797 3.948 -0.151 RESID 145 (L): CA 56.323 56.323 56.188 0.135 RESID 145 (L): CB 39.573 39.573 42.587 -3.014 RESID 145 (L): H 7.758 7.758 7.228 0.530 RESID 146 (L): N 116.372 116.372 118.924 -2.552 RESID 146 (L): HA 3.876 3.876 3.868 0.008 RESID 146 (L): CA 53.243 53.243 56.213 -2.970 RESID 146 (L): CB 38.897 38.897 41.215 -2.318 RESID 146 (L): H 7.242 7.242 7.661 -0.419 RESID 147 (K): N 120.054 120.054 116.716 3.338 RESID 147 (K): HA 4.312 4.312 4.253 0.059 RESID 147 (K): CA 54.623 54.623 56.477 -1.854 RESID 147 (K): CB 30.260 30.260 32.760 -2.500 RESID 147 (K): H 7.185 7.185 8.109 -0.924 RESID 148 (N): N 119.498 119.498 118.194 1.304 RESID 148 (N): HA 4.962 4.962 4.781 0.181 RESID 148 (N): CA 49.774 49.774 52.112 -2.338 RESID 148 (N): CB 39.486 39.486 40.071 -0.585 RESID 148 (N): H 7.698 7.698 7.622 0.076 RESID 149 (E): N 122.834 122.834 119.400 3.434 RESID 149 (E): HA 4.601 4.601 4.276 0.326 RESID 149 (E): CA 52.219 52.219 55.868 -3.649 RESID 149 (E): CB 26.810 26.810 30.058 -3.248 RESID 149 (E): H 8.767 8.767 8.659 0.108 RESID 150 (P): HA 3.608 3.608 2.841 0.767 RESID 150 (P): CA 63.242 63.242 64.817 -1.575 RESID 150 (P): CB 28.095 28.095 31.346 -3.251 RESID 151 (S): N 112.839 112.839 112.258 0.581 RESID 151 (S): HA 3.835 3.835 4.094 -0.259 RESID 151 (S): CA 59.270 59.270 59.465 -0.195 RESID 151 (S): CB 59.451 59.451 62.816 -3.365 RESID 151 (S): H 8.519 8.519 7.695 0.824 RESID 152 (K): N 126.710 126.710 120.504 6.206 RESID 152 (K): HA 4.248 4.248 4.097 0.151 RESID 152 (K): CA 55.765 55.765 58.886 -3.121 RESID 152 (K): CB 30.257 30.257 32.465 -2.208 RESID 152 (K): H 7.006 7.006 7.666 -0.660 RESID 153 (Y): N 123.239 123.239 113.824 9.415 RESID 153 (Y): HA 4.258 4.258 4.786 -0.528 RESID 153 (Y): CA 59.309 59.309 56.161 3.148 RESID 153 (Y): CB 36.334 36.334 38.664 -2.330 RESID 153 (Y): H 8.058 8.058 7.824 0.234 RESID 154 (I): N 120.253 120.253 123.698 -3.445 RESID 154 (I): HA 3.373 3.373 3.143 0.230 RESID 154 (I): CA 63.114 63.114 65.877 -2.763 RESID 154 (I): CB 35.948 35.948 37.510 -1.562 RESID 154 (I): H 8.193 8.193 7.288 0.905 RESID 155 (S): N 117.178 117.178 114.809 2.369 RESID 155 (S): HA 4.091 4.091 4.091 -0.000 RESID 155 (S): CA 59.961 59.961 61.672 -1.712 RESID 155 (S): CB 60.148 60.148 62.847 -2.699 RESID 155 (S): H 8.020 8.020 8.159 -0.139 RESID 156 (D): N 125.479 125.479 122.145 3.334 RESID 156 (D): HA 4.427 4.427 4.459 -0.032 RESID 156 (D): CA 54.760 54.760 57.029 -2.269 RESID 156 (D): CB 37.873 37.873 40.965 -3.092 RESID 156 (D): H 8.638 8.638 8.238 0.400 RESID 157 (R): N 121.542 121.542 120.004 1.538 RESID 157 (R): HA 4.111 4.111 4.002 0.109 RESID 157 (R): CA 55.928 55.928 58.654 -2.726 RESID 157 (R): CB 27.816 27.816 29.721 -1.905 RESID 157 (R): H 7.888 7.888 8.032 -0.144 RESID 158 (L): N 124.257 124.257 119.927 4.330 RESID 158 (L): HA 4.271 4.271 4.275 -0.004 RESID 158 (L): CA 55.213 55.213 58.155 -2.942 RESID 158 (L): CB 38.945 38.945 40.965 -2.020 RESID 158 (L): H 8.442 8.442 7.993 0.449 RESID 159 (A): N 124.146 124.146 120.631 3.515 RESID 159 (A): HA 4.332 4.332 4.051 0.281 RESID 159 (A): CA 51.432 51.432 54.583 -3.151 RESID 159 (A): CB 15.907 15.907 18.279 -2.372 RESID 159 (A): H 8.086 8.086 8.279 -0.193 RESID 160 (N): N 118.093 118.093 115.739 2.354 RESID 160 (N): HA 4.992 4.992 4.708 0.284 RESID 160 (N): CA 50.577 50.577 53.688 -3.111 RESID 160 (N): CB 37.733 37.733 39.298 -1.565 RESID 160 (N): H 7.445 7.445 8.017 -0.572 RESID 161 (G): N 108.365 108.365 105.682 2.683 RESID 161 (G): CA 43.646 43.646 44.907 -1.261 RESID 161 (G): H 7.743 7.743 8.009 -0.266 RESID 162 (A): N 123.928 123.928 123.302 0.626 RESID 162 (A): HA 4.873 4.873 5.000 -0.127 RESID 162 (A): CA 49.526 49.526 51.119 -1.593 RESID 162 (A): CB 18.060 18.060 21.287 -3.227 RESID 162 (A): H 8.035 8.035 7.651 0.384 RESID 163 (T): N 113.286 113.286 110.915 2.371 RESID 163 (T): HA 4.703 4.703 4.764 -0.061 RESID 163 (T): CA 57.791 57.791 59.908 -2.117 RESID 163 (T): CB 68.974 68.974 71.353 -2.379 RESID 163 (T): H 8.451 8.451 8.570 -0.119 RESID 164 (E): N 125.905 125.905 118.646 7.259 RESID 164 (E): HA 5.060 5.060 5.139 -0.079 RESID 164 (E): CA 53.585 53.585 54.485 -0.900 RESID 164 (E): CB 29.211 29.211 33.613 -4.402 RESID 164 (E): H 8.716 8.716 8.374 0.342 N HA C CA CB H RESID 3 (A): 3.327 -0.197 ----- -1.287 -3.855 0.093 RESID 4 (T): -1.499 0.210 ----- -3.990 -1.809 -0.508 RESID 5 (K): 5.798 -0.297 ----- -1.869 -3.814 0.173 RESID 6 (T): 4.846 -0.178 ----- -2.075 -3.329 -0.093 RESID 7 (E): 3.333 -0.680 ----- -1.272 -5.721 -0.443 RESID 8 (K): 3.725 ----- ----- -1.653 -3.393 -0.032 RESID 9 (D): 1.889 -0.279 ----- -2.840 -2.048 -0.098 RESID 10 (T): 0.758 -0.208 ----- -2.211 -2.385 -0.099 RESID 11 (L): 3.872 -0.469 ----- -0.578 -4.316 -0.544 RESID 12 (Q): 3.683 -0.358 ----- -1.500 -4.501 -0.301 RESID 13 (S): 3.736 -0.263 ----- -1.946 -3.803 -0.308 RESID 14 (A): 3.200 -0.116 ----- -2.401 -2.038 -0.081 RESID 15 (L): 1.957 -0.305 ----- -2.771 -3.660 -0.384 RESID 16 (P): ----- -0.375 ----- -2.125 -4.287 ----- RESID 17 (V): 4.278 -0.305 ----- -1.712 -3.815 0.050 RESID 18 (I): 5.677 -0.268 ----- -2.364 -3.684 0.032 RESID 19 (E): 1.877 -0.205 ----- -2.470 -2.525 -0.091 RESID 20 (N): -0.632 -0.206 ----- -2.237 -2.500 -0.279 RESID 21 (A): -0.078 -0.269 ----- -1.062 -3.470 0.227 RESID 22 (E): 1.107 0.067 ----- -1.751 -0.645 -0.098 RESID 23 (K): 1.936 0.077 ----- -1.501 -2.598 0.163 RESID 24 (N): 1.181 0.238 ----- -2.872 -2.421 -0.153 RESID 25 (T): 1.561 0.154 ----- -2.907 -2.555 -0.409 RESID 26 (V): 3.416 0.297 ----- -2.159 -2.848 -0.008 RESID 27 (V): 4.013 -0.172 ----- -1.452 -1.938 0.177 RESID 28 (T): 3.779 0.655 ----- -1.856 -0.406 -0.126 RESID 29 (K): 2.987 0.472 ----- -4.647 1.066 0.322 RESID 30 (T): 4.301 0.550 ----- -2.329 -3.029 0.755 RESID 31 (L): -0.663 0.318 ----- -3.185 0.582 0.861 RESID 32 (V): 0.704 0.403 ----- -2.383 -1.135 0.764 RESID 33 (L): 4.164 0.204 ----- -2.063 -4.480 0.803 RESID 34 (P): ----- 0.050 ----- -1.935 -2.746 ----- RESID 35 (K): 8.581 0.247 ----- -1.970 -2.292 0.190 RESID 36 (S): 1.982 0.269 ----- -3.950 -0.217 0.227 RESID 37 (D): 1.823 0.163 ----- -3.146 -2.392 0.247 RESID 38 (D): -1.483 -0.077 ----- -3.971 -3.684 -0.441 RESID 39 (G): 1.943 ----- ----- -2.641 ----- -0.092 RESID 40 (S): 0.829 0.199 ----- -1.644 -2.348 0.353 RESID 41 (Q): 0.946 0.105 ----- -2.025 -2.758 -0.214 RESID 42 (Q): 12.219 0.636 ----- -1.857 -2.425 0.379 RESID 43 (T): 8.215 0.607 ----- -2.087 -3.067 0.798 RESID 44 (Q): 7.145 0.454 ----- -2.941 -4.542 1.268 RESID 45 (T): 6.057 0.230 ----- -0.642 -3.740 0.336 RESID 46 (I): 8.862 0.266 ----- -2.482 -1.858 0.618 RESID 47 (T): 0.452 0.546 ----- -3.000 -1.982 -0.067 RESID 48 (Y): 5.211 0.156 ----- -2.184 -2.617 1.140 RESID 49 (K): 5.206 0.266 ----- -3.621 0.636 -0.308 RESID 50 (D): 9.261 -0.360 ----- -0.304 -5.327 1.040 RESID 51 (K): 6.124 0.090 ----- -2.540 -3.338 0.253 RESID 52 (T): 6.145 0.219 ----- -1.492 -2.884 1.032 RESID 53 (F): 5.058 -0.176 ----- -0.878 0.428 0.457 RESID 54 (L): -0.714 0.699 ----- -3.059 -2.236 0.751 RESID 55 (S): 6.531 -0.332 ----- -1.405 -1.998 0.988 RESID 56 (L): 2.225 0.109 ----- -2.759 -1.873 -0.090 RESID 57 (A): 8.085 -0.094 ----- -2.357 -3.902 0.494 RESID 58 (I): 6.079 -0.020 ----- -1.914 -2.604 0.647 RESID 59 (Q): 5.510 0.581 ----- -3.625 -0.692 1.072 RESID 60 (Q): 10.490 0.164 ----- -2.498 -4.005 0.568 RESID 61 (K): 6.810 0.331 ----- -3.208 -3.616 -0.166 RESID 62 (R): 3.866 -0.399 ----- -2.557 -2.076 0.999 RESID 63 (P): ----- -0.033 ----- -2.996 -2.748 ----- RESID 64 (V): 4.598 -0.476 ----- -0.991 -4.355 -0.749 RESID 65 (S): 4.747 -0.184 ----- -4.160 -1.832 -0.550 RESID 66 (D): 2.086 -0.260 ----- 0.183 -2.973 0.930 RESID 67 (E): 1.369 0.064 ----- -1.636 -2.916 0.226 RESID 68 (L): 5.113 0.184 ----- -2.759 -2.431 -0.174 RESID 69 (K): 3.887 0.007 ----- -1.700 -1.935 0.276 RESID 70 (T): 1.223 0.135 ----- -3.153 -2.308 0.202 RESID 71 (Y): 4.731 -0.079 ----- -1.665 -1.876 0.067 RESID 72 (I): 4.502 -0.024 ----- -2.207 -1.547 1.143 RESID 73 (D): 5.766 -0.073 ----- -1.653 -2.845 0.904 RESID 74 (Q): -0.191 0.142 ----- -3.654 -1.854 -0.286 RESID 75 (H): 2.018 0.157 ----- -2.591 -4.770 0.491 RESID 76 (G): 7.526 ----- ----- -3.032 ----- 1.304 RESID 77 (V): 2.889 -0.195 ----- -0.471 -2.209 0.349 RESID 78 (E): 5.682 0.022 ----- -0.795 -2.253 0.117 RESID 79 (E): 2.769 0.030 ----- -2.698 -2.337 0.771 RESID 80 (T): 4.263 0.086 ----- -1.191 -4.034 -0.573 RESID 81 (Q): 4.669 0.075 ----- -2.065 -2.168 0.937 RESID 82 (K): 1.788 0.007 ----- -0.711 -1.918 -0.403 RESID 83 (A): 2.622 0.421 ----- -2.152 -1.763 -0.115 RESID 84 (L): 4.585 0.267 ----- -2.603 -1.931 0.571 RESID 85 (L): 5.014 0.228 ----- -2.048 -2.560 0.566 RESID 86 (E): 3.272 0.101 ----- -2.526 -2.735 -0.150 RESID 87 (A): 0.892 0.126 ----- -2.837 -2.522 -0.140 RESID 88 (E): 4.184 0.065 ----- -1.757 -0.944 -0.456 RESID 89 (E): -0.814 -0.008 ----- -3.525 -2.025 0.005 RESID 90 (K): 0.923 0.142 ----- -3.029 -1.290 -0.414 RESID 91 (D): 2.425 0.095 ----- -2.411 -2.347 -0.083 RESID 92 (K): 1.572 0.154 ----- -2.188 -1.855 0.142 RESID 93 (S): 1.594 0.268 ----- -2.223 -2.763 0.047 RESID 94 (I): 6.595 -0.003 ----- -2.231 -3.115 0.389 RESID 95 (I): 2.738 0.113 ----- -3.341 -1.439 -0.242 RESID 96 (E): -0.259 0.026 ----- -2.983 -2.058 -0.235 RESID 97 (A): 2.515 0.023 ----- -2.262 -2.626 -0.055 RESID 98 (R): -0.003 -0.017 ----- -1.018 -1.629 0.091 RESID 99 (K): 2.577 0.136 ----- -2.289 -1.755 -0.157 RESID 100 (L): 4.130 -0.010 ----- -2.165 -3.192 0.126 RESID 101 (A): 5.981 -0.070 ----- -2.786 -3.081 -0.755 RESID 102 (G): 5.384 ----- ----- -0.670 ----- 0.756 RESID 103 (F): 1.349 -0.264 ----- -2.427 -1.979 0.091 RESID 104 (K): 5.626 -0.219 ----- -1.462 -2.625 -0.591 RESID 105 (L): 3.934 -0.035 ----- -2.502 -1.108 0.213 RESID 106 (E): 3.697 0.181 ----- -2.098 -2.558 0.159 RESID 107 (T): 14.317 0.047 ----- -0.574 -4.439 1.172 RESID 108 (K): 5.921 0.169 ----- -2.436 -1.549 0.170 RESID 109 (L): 1.956 0.201 ----- -2.174 -2.522 0.295 RESID 110 (L): 1.693 0.091 ----- -3.105 -1.660 0.112 RESID 111 (S): 4.388 -0.048 ----- -3.769 -3.083 0.521 RESID 112 (A): -4.449 -0.007 ----- -3.356 -1.825 -0.018 RESID 113 (T): 0.914 0.160 ----- -2.837 -2.627 0.406 RESID 114 (E): 5.482 -0.126 ----- -1.422 -1.604 -0.426 RESID 115 (L): 7.681 -0.549 ----- -0.928 -1.740 0.319 RESID 116 (Q): 8.389 0.591 ----- -3.039 -0.925 0.321 RESID 117 (T): 5.184 0.043 ----- -1.981 -3.305 0.141 RESID 118 (T): 9.014 0.383 ----- -2.693 -4.535 0.888 RESID 119 (T): 7.301 0.162 ----- -2.792 -3.257 0.346 RESID 120 (S): 3.343 0.270 ----- -1.998 -1.944 0.115 RESID 121 (F): -1.418 0.183 ----- -3.197 -0.361 -0.398 RESID 122 (D): -1.127 -0.072 ----- -4.088 -1.518 -0.018 RESID 123 (F): 1.886 0.533 ----- -3.767 -3.160 0.314 RESID 124 (Q): 3.157 0.260 ----- -2.313 -1.823 0.908 RESID 125 (V): 3.442 0.013 ----- -2.127 -0.549 -0.787 RESID 126 (L): 1.876 0.165 ----- -1.631 -0.589 0.367 RESID 127 (D): 0.929 0.242 ----- -4.200 -2.591 0.161 RESID 128 (V): 5.005 -0.221 ----- -1.302 -2.685 0.171 RESID 129 (K): 6.427 0.018 ----- -2.085 -2.673 -0.308 RESID 130 (K): 4.208 -0.206 ----- -1.200 -2.543 -0.044 RESID 131 (A): 0.429 -0.232 ----- -2.621 -1.512 0.777 RESID 132 (S): -1.935 -0.158 ----- -1.561 -2.076 0.150 RESID 133 (Q): 0.615 -0.172 ----- -1.933 -1.416 -0.464 RESID 134 (L): 2.290 -0.286 ----- -0.986 -5.937 -0.083 RESID 135 (E): 3.682 0.069 ----- -2.449 -2.286 -0.041 RESID 136 (H): 0.177 -0.043 ----- -1.597 -1.321 0.751 RESID 137 (L): -0.858 -0.099 ----- -2.313 -3.297 -0.790 RESID 138 (K): 3.751 0.141 ----- -1.531 -1.875 -0.009 RESID 139 (N): 1.465 0.066 ----- -2.100 -2.921 0.130 RESID 140 (I): 1.599 -0.178 ----- -0.948 -3.245 -0.032 RESID 141 (G): -1.033 ----- ----- 0.630 ----- -0.724 RESID 142 (L): 0.062 -0.216 ----- -2.783 -0.947 0.816 RESID 143 (E): 0.762 -0.142 ----- -1.774 -2.382 0.099 RESID 144 (N): 3.864 -0.098 ----- -1.623 -2.517 -0.242 RESID 145 (L): 6.405 -0.151 ----- 0.135 -3.014 0.530 RESID 146 (L): -2.552 0.008 ----- -2.970 -2.318 -0.419 RESID 147 (K): 3.338 0.059 ----- -1.854 -2.500 -0.924 RESID 148 (N): 1.304 0.181 ----- -2.338 -0.585 0.076 RESID 149 (E): 3.434 0.326 ----- -3.649 -3.248 0.108 RESID 150 (P): ----- 0.767 ----- -1.575 -3.251 ----- RESID 151 (S): 0.581 -0.259 ----- -0.195 -3.365 0.824 RESID 152 (K): 6.206 0.151 ----- -3.121 -2.208 -0.660 RESID 153 (Y): 9.415 -0.528 ----- 3.148 -2.330 0.234 RESID 154 (I): -3.445 0.230 ----- -2.763 -1.562 0.905 RESID 155 (S): 2.369 -0.000 ----- -1.712 -2.699 -0.139 RESID 156 (D): 3.334 -0.032 ----- -2.269 -3.092 0.400 RESID 157 (R): 1.538 0.109 ----- -2.726 -1.905 -0.144 RESID 158 (L): 4.330 -0.004 ----- -2.942 -2.020 0.449 RESID 159 (A): 3.515 0.281 ----- -3.151 -2.372 -0.193 RESID 160 (N): 2.354 0.284 ----- -3.111 -1.565 -0.572 RESID 161 (G): 2.683 ----- ----- -1.261 ----- -0.266 RESID 162 (A): 0.626 -0.127 ----- -1.593 -3.227 0.384 RESID 163 (T): 2.371 -0.061 ----- -2.117 -2.379 -0.119 RESID 164 (E): 7.259 -0.079 ----- -0.900 -4.402 0.342 DATA CS_STAT_INFO N RMS: 4.446 ppm Count: 158 Average Difference: -3.336 +/- 2.949 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 157 Average Difference: -0.044 +/- 0.260 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: 2.390 ppm Count: 163 Average Difference: 2.166 +/- 1.014 ppm DATA CS_STAT_INFO CB RMS: 2.728 ppm Count: 158 Average Difference: 2.473 +/- 1.155 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 158 Average Difference: -0.149 +/- 0.484 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.675 4.675 4.582 0.093 RESID 2 (P): CA 60.808 60.808 62.466 -1.658 RESID 2 (P): CB 30.070 30.070 31.067 -0.997 RESID 3 (A): N 126.741 126.741 125.760 0.981 RESID 3 (A): HA 4.494 4.494 4.904 -0.410 RESID 3 (A): CA 50.202 50.202 51.536 -1.334 RESID 3 (A): CB 16.818 16.818 21.425 -4.607 RESID 3 (A): H 8.440 8.440 7.841 0.599 RESID 4 (T): N 116.015 116.015 112.701 3.314 RESID 4 (T): HA 4.393 4.393 4.711 -0.318 RESID 4 (T): CA 59.148 59.148 61.401 -2.253 RESID 4 (T): CB 67.580 67.580 70.326 -2.746 RESID 4 (T): H 8.050 8.050 9.097 -1.047 RESID 5 (K): N 126.350 126.350 120.508 5.842 RESID 5 (K): HA 4.505 4.505 4.699 -0.194 RESID 5 (K): CA 53.917 53.917 55.432 -1.515 RESID 5 (K): CB 30.684 30.684 34.053 -3.369 RESID 5 (K): H 8.332 8.332 8.388 -0.056 RESID 6 (T): N 118.124 118.124 113.897 4.227 RESID 6 (T): HA 4.440 4.440 4.687 -0.247 RESID 6 (T): CA 59.282 59.282 61.722 -2.440 RESID 6 (T): CB 67.685 67.685 69.724 -2.039 RESID 6 (T): H 8.283 8.283 8.317 -0.034 RESID 7 (E): N 125.934 125.934 121.038 4.896 RESID 7 (E): HA 4.344 4.344 4.477 -0.133 RESID 7 (E): CA 54.181 54.181 56.473 -2.292 RESID 7 (E): CB 27.816 27.816 30.797 -2.981 RESID 7 (E): H 8.487 8.487 8.459 0.028 RESID 8 (K): N 123.945 123.945 119.414 4.531 RESID 8 (K): CA 53.935 53.935 55.603 -1.668 RESID 8 (K): CB 30.565 30.565 34.136 -3.571 RESID 8 (K): H 8.278 8.278 7.900 0.378 RESID 9 (D): N 123.624 123.624 119.878 3.746 RESID 9 (D): HA 4.339 4.339 5.006 -0.667 RESID 9 (D): CA 52.123 52.123 53.915 -1.792 RESID 9 (D): CB 38.933 38.933 42.955 -4.022 RESID 9 (D): H 8.277 8.277 8.465 -0.188 RESID 10 (T): N 116.812 116.812 118.273 -1.461 RESID 10 (T): HA 4.349 4.349 4.517 -0.168 RESID 10 (T): CA 59.634 59.634 62.184 -2.550 RESID 10 (T): CB 67.254 67.254 69.391 -2.137 RESID 10 (T): H 8.049 8.049 8.246 -0.197 RESID 11 (L): N 126.610 126.610 126.701 -0.091 RESID 11 (L): HA 4.392 4.392 4.635 -0.243 RESID 11 (L): CA 53.078 53.078 54.503 -1.425 RESID 11 (L): CB 39.633 39.633 43.757 -4.124 RESID 11 (L): H 8.191 8.191 8.393 -0.202 RESID 12 (Q): N 123.274 123.274 123.412 -0.138 RESID 12 (Q): HA 4.382 4.382 4.208 0.174 RESID 12 (Q): CA 53.574 53.574 57.037 -3.463 RESID 12 (Q): CB 26.803 26.803 29.079 -2.276 RESID 12 (Q): H 8.280 8.280 8.546 -0.266 RESID 13 (S): N 119.027 119.027 116.709 2.318 RESID 13 (S): HA 4.471 4.471 4.569 -0.098 RESID 13 (S): CA 55.869 55.869 57.955 -2.086 RESID 13 (S): CB 61.424 61.424 64.411 -2.987 RESID 13 (S): H 8.178 8.178 8.235 -0.057 RESID 14 (A): N 128.314 128.314 126.669 1.645 RESID 14 (A): HA 4.434 4.434 4.613 -0.179 RESID 14 (A): CA 49.696 49.696 52.283 -2.587 RESID 14 (A): CB 17.081 17.081 17.722 -0.641 RESID 14 (A): H 8.195 8.195 8.560 -0.365 RESID 15 (L): N 125.175 125.175 121.666 3.509 RESID 15 (L): HA 4.640 4.640 4.775 -0.135 RESID 15 (L): CA 50.604 50.604 52.742 -2.139 RESID 15 (L): CB 39.467 39.467 44.535 -5.069 RESID 15 (L): H 8.050 8.050 7.629 0.421 RESID 16 (P): HA 4.504 4.504 4.582 -0.078 RESID 16 (P): CA 60.631 60.631 63.064 -2.433 RESID 16 (P): CB 29.658 29.658 31.824 -2.166 RESID 17 (V): N 123.223 123.223 117.001 6.222 RESID 17 (V): HA 4.134 4.134 4.433 -0.299 RESID 17 (V): CA 59.827 59.827 59.817 0.010 RESID 17 (V): CB 30.377 30.377 34.540 -4.163 RESID 17 (V): H 8.134 8.134 7.783 0.351 RESID 18 (I): N 127.777 127.777 117.488 10.289 RESID 18 (I): HA 4.243 4.243 4.259 -0.016 RESID 18 (I): CA 58.322 58.322 61.861 -3.539 RESID 18 (I): CB 36.254 36.254 37.992 -1.738 RESID 18 (I): H 8.187 8.187 8.090 0.097 RESID 19 (E): N 128.148 128.148 123.292 4.856 RESID 19 (E): HA 4.337 4.337 4.598 -0.261 RESID 19 (E): CA 54.091 54.091 55.520 -1.429 RESID 19 (E): CB 28.176 28.176 31.100 -2.924 RESID 19 (E): H 8.475 8.475 8.710 -0.235 RESID 20 (N): N 122.788 122.788 118.162 4.626 RESID 20 (N): HA 4.695 4.695 5.446 -0.751 RESID 20 (N): CA 50.822 50.822 52.556 -1.734 RESID 20 (N): CB 36.366 36.366 40.845 -4.479 RESID 20 (N): H 8.477 8.477 8.911 -0.434 RESID 21 (A): N 127.253 127.253 122.557 4.696 RESID 21 (A): HA 4.321 4.321 4.939 -0.619 RESID 21 (A): CA 50.688 50.688 51.660 -0.972 RESID 21 (A): CB 16.913 16.913 20.948 -4.035 RESID 21 (A): H 8.325 8.325 8.767 -0.442 RESID 22 (E): N 122.044 122.044 118.222 3.822 RESID 22 (E): HA 4.293 4.293 4.351 -0.058 RESID 22 (E): CA 54.583 54.583 56.053 -1.470 RESID 22 (E): CB 27.285 27.285 30.027 -2.742 RESID 22 (E): H 8.415 8.415 8.519 -0.104 RESID 23 (K): N 123.622 123.622 120.102 3.520 RESID 23 (K): HA 4.325 4.325 4.630 -0.305 RESID 23 (K): CA 54.496 54.496 56.263 -1.767 RESID 23 (K): CB 30.653 30.653 31.986 -1.333 RESID 23 (K): H 8.127 8.127 8.313 -0.186 RESID 24 (N): N 120.652 120.652 119.754 0.898 RESID 24 (N): HA 4.841 4.841 4.904 -0.063 RESID 24 (N): CA 50.663 50.663 52.036 -1.373 RESID 24 (N): CB 36.775 36.775 40.780 -4.005 RESID 24 (N): H 8.424 8.424 7.849 0.575 RESID 25 (T): N 117.102 117.102 115.064 2.038 RESID 25 (T): HA 4.367 4.367 4.426 -0.059 RESID 25 (T): CA 59.500 59.500 62.665 -3.165 RESID 25 (T): CB 67.610 67.610 69.005 -1.395 RESID 25 (T): H 7.852 7.852 8.295 -0.443 RESID 26 (V): N 126.491 126.491 127.389 -0.898 RESID 26 (V): HA 4.167 4.167 4.563 -0.396 RESID 26 (V): CA 60.193 60.193 60.828 -0.635 RESID 26 (V): CB 29.605 29.605 34.854 -5.249 RESID 26 (V): H 8.080 8.080 8.506 -0.426 RESID 27 (V): N 132.992 132.992 125.150 7.842 RESID 27 (V): HA 4.081 4.081 4.545 -0.464 RESID 27 (V): CA 58.984 58.984 59.926 -0.942 RESID 27 (V): CB 31.540 31.540 33.078 -1.538 RESID 27 (V): H 8.830 8.830 8.950 -0.120 RESID 28 (T): N 123.576 123.576 118.278 5.298 RESID 28 (T): HA 5.553 5.553 4.783 0.770 RESID 28 (T): CA 58.738 58.738 61.297 -2.559 RESID 28 (T): CB 68.443 68.443 70.402 -1.959 RESID 28 (T): H 8.165 8.165 8.104 0.061 RESID 29 (K): N 129.099 129.099 128.218 0.881 RESID 29 (K): HA 4.942 4.942 4.630 0.312 RESID 29 (K): CA 51.779 51.779 55.418 -3.639 RESID 29 (K): CB 35.096 35.096 34.523 0.574 RESID 29 (K): H 9.273 9.273 9.027 0.246 RESID 30 (T): N 123.510 123.510 116.023 7.487 RESID 30 (T): HA 5.428 5.428 5.233 0.195 RESID 30 (T): CA 59.784 59.784 61.697 -1.913 RESID 30 (T): CB 67.818 67.818 71.931 -4.113 RESID 30 (T): H 8.993 8.993 8.201 0.792 RESID 31 (L): N 128.293 128.293 122.470 5.823 RESID 31 (L): HA 5.220 5.220 4.968 0.252 RESID 31 (L): CA 50.055 50.055 53.309 -3.254 RESID 31 (L): CB 43.399 43.399 46.429 -3.030 RESID 31 (L): H 9.557 9.557 8.744 0.813 RESID 32 (V): N 126.919 126.919 118.980 7.939 RESID 32 (V): HA 4.451 4.451 4.354 0.097 RESID 32 (V): CA 59.664 59.664 61.271 -1.607 RESID 32 (V): CB 29.449 29.449 33.473 -4.024 RESID 32 (V): H 9.364 9.364 8.433 0.931 RESID 33 (L): N 133.503 133.503 128.807 4.696 RESID 33 (L): HA 4.556 4.556 4.536 0.020 RESID 33 (L): CA 52.004 52.004 52.487 -0.483 RESID 33 (L): CB 36.847 36.847 40.947 -4.100 RESID 33 (L): H 8.587 8.587 8.148 0.439 RESID 34 (P): HA 4.481 4.481 4.452 0.029 RESID 34 (P): CA 60.445 60.445 62.355 -1.910 RESID 34 (P): CB 29.565 29.565 32.505 -2.940 RESID 35 (K): N 127.420 127.420 122.042 5.378 RESID 35 (K): HA 4.366 4.366 4.238 0.128 RESID 35 (K): CA 55.119 55.119 56.772 -1.653 RESID 35 (K): CB 30.594 30.594 32.962 -2.368 RESID 35 (K): H 8.666 8.666 8.442 0.224 RESID 36 (S): N 122.222 122.222 124.025 -1.803 RESID 36 (S): HA 4.753 4.753 4.377 0.376 RESID 36 (S): CA 55.328 55.328 59.574 -4.246 RESID 36 (S): CB 61.728 61.728 62.040 -0.312 RESID 36 (S): H 8.771 8.771 9.093 -0.322 RESID 37 (D): N 126.346 126.346 122.968 3.378 RESID 37 (D): HA 4.454 4.454 4.218 0.236 RESID 37 (D): CA 54.616 54.616 57.705 -3.089 RESID 37 (D): CB 37.985 37.985 40.317 -2.332 RESID 37 (D): H 8.859 8.859 8.595 0.264 RESID 38 (D): N 119.171 119.171 119.773 -0.602 RESID 38 (D): HA 4.615 4.615 4.769 -0.154 RESID 38 (D): CA 50.788 50.788 54.663 -3.875 RESID 38 (D): CB 37.635 37.635 42.164 -4.529 RESID 38 (D): H 7.944 7.944 8.312 -0.368 RESID 39 (G): N 110.352 110.352 112.367 -2.015 RESID 39 (G): CA 42.761 42.761 45.935 -3.174 RESID 39 (G): H 8.145 8.145 8.595 -0.450 RESID 40 (S): N 120.090 120.090 113.951 6.139 RESID 40 (S): HA 4.877 4.877 4.809 0.068 RESID 40 (S): CA 56.525 56.525 57.982 -1.457 RESID 40 (S): CB 62.245 62.245 66.209 -3.964 RESID 40 (S): H 8.344 8.344 7.664 0.680 RESID 41 (Q): N 122.551 122.551 121.342 1.209 RESID 41 (Q): HA 4.927 4.927 4.872 0.055 RESID 41 (Q): CA 53.414 53.414 53.695 -0.281 RESID 41 (Q): CB 30.314 30.314 33.122 -2.808 RESID 41 (Q): H 8.627 8.627 8.797 -0.170 RESID 42 (Q): N 131.724 131.724 119.151 12.573 RESID 42 (Q): HA 5.611 5.611 4.969 0.642 RESID 42 (Q): CA 52.072 52.072 54.586 -2.514 RESID 42 (Q): CB 30.319 30.319 32.757 -2.438 RESID 42 (Q): H 9.189 9.189 8.599 0.590 RESID 43 (T): N 122.202 122.202 114.804 7.398 RESID 43 (T): HA 5.380 5.380 4.738 0.642 RESID 43 (T): CA 58.863 58.863 61.132 -2.269 RESID 43 (T): CB 68.893 68.893 72.344 -3.451 RESID 43 (T): H 9.139 9.139 8.310 0.829 RESID 44 (Q): N 127.190 127.190 122.528 4.662 RESID 44 (Q): HA 5.634 5.634 5.246 0.388 RESID 44 (Q): CA 51.668 51.668 54.888 -3.220 RESID 44 (Q): CB 28.910 28.910 32.542 -3.632 RESID 44 (Q): H 9.760 9.760 8.691 1.069 RESID 45 (T): N 123.479 123.479 119.606 3.873 RESID 45 (T): HA 5.421 5.421 5.096 0.325 RESID 45 (T): CA 60.071 60.071 61.646 -1.575 RESID 45 (T): CB 67.541 67.541 70.812 -3.271 RESID 45 (T): H 9.518 9.518 9.178 0.341 RESID 46 (I): N 133.908 133.908 128.195 5.713 RESID 46 (I): HA 5.003 5.003 4.792 0.211 RESID 46 (I): CA 58.471 58.471 60.760 -2.289 RESID 46 (I): CB 39.945 39.945 39.565 0.380 RESID 46 (I): H 9.830 9.830 9.400 0.430 RESID 47 (T): N 124.701 124.701 124.597 0.104 RESID 47 (T): HA 6.048 6.048 5.277 0.771 RESID 47 (T): CA 58.551 58.551 62.108 -3.557 RESID 47 (T): CB 67.819 67.819 69.574 -1.755 RESID 47 (T): H 8.843 8.843 8.407 0.436 RESID 48 (Y): N 127.369 127.369 122.359 5.010 RESID 48 (Y): HA 5.278 5.278 5.116 0.162 RESID 48 (Y): CA 53.729 53.729 56.259 -2.530 RESID 48 (Y): CB 39.432 39.432 40.879 -1.447 RESID 48 (Y): H 9.638 9.638 8.617 1.021 RESID 49 (K): N 122.138 122.138 117.314 4.824 RESID 49 (K): HA 4.656 4.656 4.423 0.233 RESID 49 (K): CA 52.972 52.972 56.751 -3.779 RESID 49 (K): CB 33.603 33.603 34.098 -0.495 RESID 49 (K): H 8.560 8.560 8.769 -0.209 RESID 50 (D): N 130.208 130.208 121.398 8.810 RESID 50 (D): HA 4.304 4.304 4.774 -0.470 RESID 50 (D): CA 54.760 54.760 54.697 0.063 RESID 50 (D): CB 37.339 37.339 42.662 -5.323 RESID 50 (D): H 9.597 9.597 8.479 1.118 RESID 51 (K): N 124.586 124.586 118.635 5.951 RESID 51 (K): HA 4.531 4.531 4.534 -0.003 RESID 51 (K): CA 53.734 53.734 56.435 -2.701 RESID 51 (K): CB 30.395 30.395 34.510 -4.114 RESID 51 (K): H 8.450 8.450 8.099 0.351 RESID 52 (T): N 120.044 120.044 114.737 5.307 RESID 52 (T): HA 4.717 4.717 4.479 0.238 RESID 52 (T): CA 59.313 59.313 61.044 -1.731 RESID 52 (T): CB 68.815 68.815 71.390 -2.575 RESID 52 (T): H 8.658 8.658 7.653 1.005 RESID 53 (F): N 128.987 128.987 123.248 5.739 RESID 53 (F): HA 4.283 4.283 4.309 -0.026 RESID 53 (F): CA 57.989 57.989 59.426 -1.438 RESID 53 (F): CB 38.311 38.311 38.097 0.214 RESID 53 (F): H 9.218 9.218 8.677 0.541 RESID 54 (L): N 124.874 124.874 125.673 -0.799 RESID 54 (L): HA 4.929 4.929 4.362 0.567 RESID 54 (L): CA 54.241 54.241 57.343 -3.102 RESID 54 (L): CB 40.517 40.517 42.746 -2.229 RESID 54 (L): H 9.391 9.391 8.936 0.455 RESID 55 (S): N 115.516 115.516 109.374 6.142 RESID 55 (S): HA 5.194 5.194 5.403 -0.209 RESID 55 (S): CA 55.818 55.818 56.965 -1.147 RESID 55 (S): CB 63.474 63.474 66.480 -3.006 RESID 55 (S): H 8.736 8.736 7.812 0.924 RESID 56 (L): N 124.352 124.352 122.400 1.952 RESID 56 (L): HA 5.543 5.543 5.478 0.065 RESID 56 (L): CA 51.637 51.637 54.090 -2.454 RESID 56 (L): CB 45.513 45.513 46.098 -0.585 RESID 56 (L): H 8.328 8.328 8.357 -0.029 RESID 57 (A): N 131.450 131.450 129.853 1.597 RESID 57 (A): HA 5.505 5.505 5.518 -0.013 RESID 57 (A): CA 48.202 48.202 49.679 -1.477 RESID 57 (A): CB 18.964 18.964 21.236 -2.272 RESID 57 (A): H 9.208 9.208 9.107 0.101 RESID 58 (I): N 126.248 126.248 122.471 3.777 RESID 58 (I): HA 4.784 4.784 4.840 -0.056 RESID 58 (I): CA 58.247 58.247 60.111 -1.864 RESID 58 (I): CB 38.045 38.045 39.979 -1.934 RESID 58 (I): H 9.597 9.597 8.808 0.789 RESID 59 (Q): N 132.065 132.065 126.440 5.625 RESID 59 (Q): HA 5.247 5.247 4.741 0.506 RESID 59 (Q): CA 52.164 52.164 55.661 -3.497 RESID 59 (Q): CB 29.661 29.661 30.320 -0.659 RESID 59 (Q): H 9.389 9.389 8.310 1.079 RESID 60 (Q): N 130.314 130.314 120.464 9.850 RESID 60 (Q): HA 5.209 5.209 5.019 0.190 RESID 60 (Q): CA 52.021 52.021 54.802 -2.781 RESID 60 (Q): CB 29.476 29.476 33.259 -3.783 RESID 60 (Q): H 9.471 9.471 9.007 0.464 RESID 61 (K): N 131.044 131.044 125.515 5.529 RESID 61 (K): HA 5.415 5.415 5.261 0.154 RESID 61 (K): CA 53.120 53.120 55.976 -2.856 RESID 61 (K): CB 32.417 32.417 36.352 -3.935 RESID 61 (K): H 8.893 8.893 8.891 0.002 RESID 62 (R): N 125.397 125.397 122.175 3.222 RESID 62 (R): HA 5.003 5.003 5.035 -0.032 RESID 62 (R): CA 51.091 51.091 53.066 -1.975 RESID 62 (R): CB 29.878 29.878 32.532 -2.654 RESID 62 (R): H 9.120 9.120 8.087 1.033 RESID 63 (P): HA 4.975 4.975 4.784 0.191 RESID 63 (P): CA 59.497 59.497 62.299 -2.802 RESID 63 (P): CB 29.884 29.884 32.282 -2.398 RESID 64 (V): N 121.305 121.305 117.781 3.524 RESID 64 (V): HA 4.024 4.024 4.149 -0.125 RESID 64 (V): CA 59.677 59.677 62.352 -2.675 RESID 64 (V): CB 30.365 30.365 32.145 -1.780 RESID 64 (V): H 7.520 7.520 8.013 -0.493 RESID 65 (S): N 123.215 123.215 115.044 8.171 RESID 65 (S): HA 4.521 4.521 4.745 -0.225 RESID 65 (S): CA 54.897 54.897 57.377 -2.480 RESID 65 (S): CB 62.564 62.564 65.623 -3.059 RESID 65 (S): H 8.080 8.080 8.130 -0.050 RESID 66 (D): N 123.802 123.802 122.930 0.872 RESID 66 (D): HA 4.429 4.429 4.455 -0.026 RESID 66 (D): CA 55.378 55.378 57.671 -2.293 RESID 66 (D): CB 38.038 38.038 41.047 -3.009 RESID 66 (D): H 8.900 8.900 8.763 0.137 RESID 67 (E): N 121.943 121.943 119.250 2.693 RESID 67 (E): HA 4.189 4.189 4.067 0.122 RESID 67 (E): CA 57.440 57.440 59.074 -1.634 RESID 67 (E): CB 26.785 26.785 29.487 -2.702 RESID 67 (E): H 8.717 8.717 8.658 0.059 RESID 68 (L): N 125.458 125.458 120.152 5.306 RESID 68 (L): HA 4.343 4.343 4.175 0.168 RESID 68 (L): CA 54.472 54.472 57.056 -2.584 RESID 68 (L): CB 39.404 39.404 41.616 -2.212 RESID 68 (L): H 7.820 7.820 7.581 0.239 RESID 69 (K): N 123.868 123.868 119.511 4.357 RESID 69 (K): HA 4.006 4.006 4.037 -0.031 RESID 69 (K): CA 57.617 57.617 59.976 -2.359 RESID 69 (K): CB 30.037 30.037 32.165 -2.128 RESID 69 (K): H 8.690 8.690 7.903 0.787 RESID 70 (T): N 117.109 117.109 116.113 0.996 RESID 70 (T): HA 4.088 4.088 3.986 0.102 RESID 70 (T): CA 63.879 63.879 67.436 -3.557 RESID 70 (T): CB 66.383 66.383 68.582 -2.199 RESID 70 (T): H 7.935 7.935 7.928 0.007 RESID 71 (Y): N 127.006 127.006 122.485 4.521 RESID 71 (Y): HA 4.205 4.205 4.291 -0.086 RESID 71 (Y): CA 60.225 60.225 61.931 -1.706 RESID 71 (Y): CB 36.545 36.545 38.272 -1.727 RESID 71 (Y): H 7.683 7.683 7.681 0.002 RESID 72 (I): N 125.064 125.064 119.997 5.067 RESID 72 (I): HA 3.679 3.679 3.800 -0.121 RESID 72 (I): CA 62.895 62.895 65.199 -2.304 RESID 72 (I): CB 36.276 36.276 37.754 -1.478 RESID 72 (I): H 9.083 9.083 7.779 1.304 RESID 73 (D): N 124.900 124.900 120.515 4.385 RESID 73 (D): HA 4.389 4.389 4.375 0.014 RESID 73 (D): CA 55.038 55.038 57.367 -2.329 RESID 73 (D): CB 38.107 38.107 40.986 -2.880 RESID 73 (D): H 8.751 8.751 8.134 0.617 RESID 74 (Q): N 117.025 117.025 116.236 0.789 RESID 74 (Q): HA 4.138 4.138 3.985 0.153 RESID 74 (Q): CA 54.810 54.810 57.769 -2.959 RESID 74 (Q): CB 27.564 27.564 29.574 -2.010 RESID 74 (Q): H 7.447 7.447 7.952 -0.505 RESID 75 (H): N 116.494 116.494 115.900 0.594 RESID 75 (H): HA 4.716 4.716 4.713 0.003 RESID 75 (H): CA 54.066 54.066 56.446 -2.380 RESID 75 (H): CB 28.302 28.302 33.206 -4.904 RESID 75 (H): H 8.402 8.402 7.949 0.454 RESID 76 (G): N 112.564 112.564 106.721 5.843 RESID 76 (G): CA 41.896 41.896 44.595 -2.699 RESID 76 (G): H 9.091 9.091 7.921 1.170 RESID 77 (V): N 124.763 124.763 120.679 4.084 RESID 77 (V): HA 3.565 3.565 3.780 -0.215 RESID 77 (V): CA 64.951 64.951 65.186 -0.235 RESID 77 (V): CB 29.838 29.838 32.256 -2.418 RESID 77 (V): H 8.927 8.927 8.705 0.222 RESID 78 (E): N 124.388 124.388 117.794 6.594 RESID 78 (E): HA 4.148 4.148 4.011 0.137 RESID 78 (E): CA 58.316 58.316 59.737 -1.421 RESID 78 (E): CB 26.459 26.459 29.019 -2.560 RESID 78 (E): H 8.781 8.781 8.822 -0.041 RESID 79 (E): N 121.887 121.887 119.259 2.628 RESID 79 (E): HA 4.188 4.188 4.369 -0.181 RESID 79 (E): CA 56.545 56.545 58.394 -1.849 RESID 79 (E): CB 27.033 27.033 30.182 -3.149 RESID 79 (E): H 9.231 9.231 7.789 1.442 RESID 80 (T): N 120.781 120.781 117.992 2.789 RESID 80 (T): HA 4.059 4.059 3.862 0.197 RESID 80 (T): CA 65.487 65.487 66.878 -1.391 RESID 80 (T): CB 64.369 64.369 68.787 -4.418 RESID 80 (T): H 7.858 7.858 8.401 -0.543 RESID 81 (Q): N 125.303 125.303 120.999 4.304 RESID 81 (Q): HA 4.044 4.044 3.893 0.151 RESID 81 (Q): CA 56.969 56.969 59.937 -2.968 RESID 81 (Q): CB 26.077 26.077 28.433 -2.356 RESID 81 (Q): H 8.765 8.765 8.181 0.584 RESID 82 (K): N 120.458 120.458 118.427 2.031 RESID 82 (K): HA 4.089 4.089 3.941 0.148 RESID 82 (K): CA 57.312 57.312 58.984 -1.672 RESID 82 (K): CB 30.154 30.154 31.828 -1.674 RESID 82 (K): H 7.521 7.521 7.419 0.102 RESID 83 (A): N 125.234 125.234 121.590 3.644 RESID 83 (A): HA 4.217 4.217 3.960 0.257 RESID 83 (A): CA 52.442 52.442 54.756 -2.314 RESID 83 (A): CB 15.287 15.287 17.910 -2.623 RESID 83 (A): H 7.782 7.782 7.977 -0.195 RESID 84 (L): N 123.348 123.348 119.045 4.303 RESID 84 (L): HA 4.058 4.058 3.855 0.203 RESID 84 (L): CA 55.499 55.499 57.785 -2.286 RESID 84 (L): CB 39.308 39.308 41.338 -2.030 RESID 84 (L): H 8.590 8.590 7.809 0.781 RESID 85 (L): N 122.872 122.872 119.906 2.966 RESID 85 (L): HA 4.170 4.170 4.008 0.162 RESID 85 (L): CA 55.396 55.396 57.588 -2.192 RESID 85 (L): CB 38.741 38.741 40.517 -1.776 RESID 85 (L): H 7.892 7.892 7.759 0.133 RESID 86 (E): N 122.713 122.713 117.621 5.092 RESID 86 (E): HA 4.085 4.085 4.125 -0.040 RESID 86 (E): CA 56.745 56.745 58.398 -1.653 RESID 86 (E): CB 26.903 26.903 29.856 -2.953 RESID 86 (E): H 8.124 8.124 7.990 0.134 RESID 87 (A): N 123.163 123.163 123.062 0.101 RESID 87 (A): HA 4.141 4.141 4.099 0.042 RESID 87 (A): CA 52.268 52.268 54.689 -2.421 RESID 87 (A): CB 15.632 15.632 18.870 -3.238 RESID 87 (A): H 7.765 7.765 7.122 0.643 RESID 88 (E): N 121.945 121.945 118.729 3.216 RESID 88 (E): HA 4.084 4.084 3.977 0.107 RESID 88 (E): CA 56.935 56.935 59.424 -2.489 RESID 88 (E): CB 28.027 28.027 29.450 -1.423 RESID 88 (E): H 7.846 7.846 8.568 -0.722 RESID 89 (E): N 117.978 117.978 116.460 1.518 RESID 89 (E): HA 4.093 4.093 4.058 0.035 RESID 89 (E): CA 55.214 55.214 58.502 -3.288 RESID 89 (E): CB 27.407 27.407 29.564 -2.157 RESID 89 (E): H 7.634 7.634 8.184 -0.550 RESID 90 (K): N 117.519 117.519 113.553 3.966 RESID 90 (K): HA 4.431 4.431 4.510 -0.079 RESID 90 (K): CA 53.018 53.018 54.974 -1.956 RESID 90 (K): CB 31.031 31.031 32.637 -1.606 RESID 90 (K): H 7.247 7.247 7.683 -0.436 RESID 91 (D): N 124.888 124.888 123.393 1.495 RESID 91 (D): HA 4.683 4.683 4.653 0.030 RESID 91 (D): CA 51.199 51.199 54.087 -2.888 RESID 91 (D): CB 39.581 39.581 40.054 -0.473 RESID 91 (D): H 7.370 7.370 7.836 -0.466 RESID 92 (K): N 129.311 129.311 122.616 6.695 RESID 92 (K): HA 4.013 4.013 3.709 0.304 RESID 92 (K): CA 57.216 57.216 59.745 -2.530 RESID 92 (K): CB 30.015 30.015 31.453 -1.438 RESID 92 (K): H 8.795 8.795 8.357 0.438 RESID 93 (S): N 118.112 118.112 114.720 3.392 RESID 93 (S): HA 4.439 4.439 4.153 0.286 RESID 93 (S): CA 58.945 58.945 61.915 -2.970 RESID 93 (S): CB 60.278 60.278 63.297 -3.019 RESID 93 (S): H 8.488 8.488 8.175 0.312 RESID 94 (I): N 128.950 128.950 121.026 7.924 RESID 94 (I): HA 3.482 3.482 3.572 -0.090 RESID 94 (I): CA 62.349 62.349 64.772 -2.423 RESID 94 (I): CB 34.753 34.753 37.487 -2.734 RESID 94 (I): H 7.722 7.722 7.963 -0.241 RESID 95 (I): N 123.598 123.598 121.030 2.568 RESID 95 (I): HA 3.595 3.595 3.562 0.033 RESID 95 (I): CA 62.747 62.747 65.112 -2.365 RESID 95 (I): CB 35.972 35.972 37.466 -1.494 RESID 95 (I): H 8.378 8.378 7.835 0.543 RESID 96 (E): N 118.317 118.317 117.377 0.940 RESID 96 (E): HA 3.984 3.984 3.970 0.014 RESID 96 (E): CA 56.495 56.495 58.857 -2.362 RESID 96 (E): CB 27.173 27.173 29.021 -1.848 RESID 96 (E): H 7.680 7.680 8.092 -0.412 RESID 97 (A): N 124.797 124.797 120.837 3.960 RESID 97 (A): HA 3.825 3.825 3.980 -0.155 RESID 97 (A): CA 52.297 52.297 53.763 -1.466 RESID 97 (A): CB 14.989 14.989 17.894 -2.905 RESID 97 (A): H 7.383 7.383 7.391 -0.008 RESID 98 (R): N 115.469 115.469 117.959 -2.490 RESID 98 (R): HA 4.306 4.306 4.314 -0.008 RESID 98 (R): CA 56.490 56.490 58.010 -1.520 RESID 98 (R): CB 28.238 28.238 29.876 -1.638 RESID 98 (R): H 8.229 8.229 8.216 0.013 RESID 99 (K): N 120.219 120.219 117.397 2.822 RESID 99 (K): HA 4.258 4.258 4.147 0.111 RESID 99 (K): CA 55.241 55.241 57.287 -2.046 RESID 99 (K): CB 30.496 30.496 32.243 -1.747 RESID 99 (K): H 7.270 7.270 7.405 -0.135 RESID 100 (L): N 123.800 123.800 121.895 1.905 RESID 100 (L): HA 4.341 4.341 4.326 0.015 RESID 100 (L): CA 52.079 52.079 54.351 -2.272 RESID 100 (L): CB 39.131 39.131 42.583 -3.452 RESID 100 (L): H 7.837 7.837 7.688 0.149 RESID 101 (A): N 130.512 130.512 125.400 5.112 RESID 101 (A): HA 4.376 4.376 4.398 -0.022 RESID 101 (A): CA 50.404 50.404 52.853 -2.449 RESID 101 (A): CB 15.796 15.796 18.739 -2.943 RESID 101 (A): H 8.213 8.213 8.767 -0.554 RESID 102 (G): N 110.659 110.659 105.526 5.133 RESID 102 (G): CA 43.893 43.893 45.271 -1.378 RESID 102 (G): H 8.738 8.738 8.204 0.534 RESID 103 (F): N 123.097 123.097 122.638 0.459 RESID 103 (F): HA 5.220 5.220 5.256 -0.036 RESID 103 (F): CA 53.768 53.768 56.453 -2.685 RESID 103 (F): CB 40.574 40.574 41.462 -0.888 RESID 103 (F): H 7.514 7.514 7.515 -0.001 RESID 104 (K): N 130.652 130.652 127.894 2.758 RESID 104 (K): HA 4.120 4.120 4.410 -0.290 RESID 104 (K): CA 52.979 52.979 54.115 -1.136 RESID 104 (K): CB 34.237 34.237 36.163 -1.925 RESID 104 (K): H 7.473 7.473 8.191 -0.718 RESID 105 (L): N 127.372 127.372 122.861 4.511 RESID 105 (L): HA 4.996 4.996 4.843 0.153 RESID 105 (L): CA 51.736 51.736 53.807 -2.071 RESID 105 (L): CB 43.964 43.964 45.580 -1.616 RESID 105 (L): H 8.393 8.393 8.097 0.296 RESID 106 (E): N 129.358 129.358 123.168 6.190 RESID 106 (E): HA 4.844 4.844 4.759 0.085 RESID 106 (E): CA 52.790 52.790 55.104 -2.314 RESID 106 (E): CB 31.628 31.628 33.553 -1.925 RESID 106 (E): H 8.849 8.849 9.098 -0.249 RESID 107 (T): N 131.118 131.118 113.466 17.652 RESID 107 (T): HA 5.110 5.110 4.809 0.301 RESID 107 (T): CA 59.832 59.832 61.155 -1.323 RESID 107 (T): CB 66.671 66.671 71.282 -4.611 RESID 107 (T): H 9.433 9.433 8.343 1.090 RESID 108 (K): N 129.114 129.114 122.900 6.214 RESID 108 (K): HA 4.824 4.824 4.493 0.331 RESID 108 (K): CA 52.194 52.194 56.389 -4.195 RESID 108 (K): CB 34.388 34.388 35.447 -1.058 RESID 108 (K): H 9.410 9.410 8.427 0.983 RESID 109 (L): N 129.323 129.323 127.235 2.088 RESID 109 (L): HA 4.704 4.704 4.396 0.308 RESID 109 (L): CA 52.108 52.108 55.307 -3.199 RESID 109 (L): CB 39.655 39.655 41.823 -2.168 RESID 109 (L): H 8.862 8.862 8.633 0.229 RESID 110 (L): N 129.123 129.123 127.336 1.787 RESID 110 (L): HA 4.223 4.223 4.167 0.056 RESID 110 (L): CA 53.782 53.782 56.559 -2.777 RESID 110 (L): CB 40.661 40.661 42.339 -1.678 RESID 110 (L): H 8.373 8.373 8.517 -0.144 RESID 111 (S): N 114.587 114.587 110.079 4.508 RESID 111 (S): HA 4.557 4.557 4.614 -0.057 RESID 111 (S): CA 53.889 53.889 57.307 -3.418 RESID 111 (S): CB 61.830 61.830 64.839 -3.009 RESID 111 (S): H 8.400 8.400 7.574 0.826 RESID 112 (A): N 118.269 118.269 122.351 -4.082 RESID 112 (A): HA 4.309 4.309 4.263 0.046 RESID 112 (A): CA 51.214 51.214 54.494 -3.280 RESID 112 (A): CB 16.588 16.588 18.565 -1.977 RESID 112 (A): H 8.556 8.556 8.671 -0.115 RESID 113 (T): N 102.878 102.878 103.769 -0.891 RESID 113 (T): HA 4.662 4.662 4.561 0.101 RESID 113 (T): CA 58.689 58.689 61.220 -2.531 RESID 113 (T): CB 67.905 67.905 70.255 -2.350 RESID 113 (T): H 8.065 8.065 7.424 0.641 RESID 114 (E): N 126.514 126.514 121.023 5.491 RESID 114 (E): HA 5.014 5.014 5.083 -0.069 RESID 114 (E): CA 54.007 54.007 55.768 -1.761 RESID 114 (E): CB 32.913 32.913 34.633 -1.720 RESID 114 (E): H 7.357 7.357 7.643 -0.286 RESID 115 (L): N 128.058 128.058 117.329 10.729 RESID 115 (L): HA 4.922 4.922 5.337 -0.415 RESID 115 (L): CA 51.324 51.324 53.092 -1.768 RESID 115 (L): CB 44.139 44.139 46.648 -2.509 RESID 115 (L): H 8.930 8.930 8.346 0.584 RESID 116 (Q): N 126.540 126.540 120.819 5.721 RESID 116 (Q): HA 5.715 5.715 5.127 0.588 RESID 116 (Q): CA 51.700 51.700 54.782 -3.082 RESID 116 (Q): CB 32.292 32.292 32.714 -0.422 RESID 116 (Q): H 9.221 9.221 8.934 0.287 RESID 117 (T): N 125.213 125.213 124.057 1.156 RESID 117 (T): HA 5.353 5.353 5.056 0.297 RESID 117 (T): CA 58.926 58.926 61.446 -2.520 RESID 117 (T): CB 68.948 68.948 70.902 -1.954 RESID 117 (T): H 9.030 9.030 8.469 0.561 RESID 118 (T): N 127.799 127.799 118.479 9.320 RESID 118 (T): HA 5.527 5.527 5.152 0.375 RESID 118 (T): CA 59.201 59.201 61.747 -2.546 RESID 118 (T): CB 67.721 67.721 72.326 -4.605 RESID 118 (T): H 9.459 9.459 8.914 0.545 RESID 119 (T): N 129.258 129.258 121.336 7.922 RESID 119 (T): HA 4.885 4.885 4.696 0.189 RESID 119 (T): CA 58.463 58.463 61.441 -2.978 RESID 119 (T): CB 67.459 67.459 70.398 -2.939 RESID 119 (T): H 9.147 9.147 8.836 0.311 RESID 120 (S): N 123.389 123.389 121.476 1.913 RESID 120 (S): HA 5.328 5.328 5.031 0.297 RESID 120 (S): CA 54.386 54.386 56.152 -1.766 RESID 120 (S): CB 63.031 63.031 64.488 -1.457 RESID 120 (S): H 8.786 8.786 8.370 0.416 RESID 121 (F): N 121.245 121.245 125.797 -4.552 RESID 121 (F): HA 5.112 5.112 4.823 0.289 RESID 121 (F): CA 53.192 53.192 56.721 -3.529 RESID 121 (F): CB 40.265 40.265 39.043 1.222 RESID 121 (F): H 8.831 8.831 8.909 -0.078 RESID 122 (D): N 124.765 124.765 126.577 -1.812 RESID 122 (D): HA 4.840 4.840 4.864 -0.024 RESID 122 (D): CA 49.837 49.837 52.555 -2.718 RESID 122 (D): CB 38.485 38.485 39.375 -0.890 RESID 122 (D): H 8.819 8.819 8.731 0.088 RESID 123 (F): N 124.303 124.303 121.987 2.316 RESID 123 (F): HA 4.674 4.674 4.331 0.343 RESID 123 (F): CA 57.798 57.798 60.416 -2.618 RESID 123 (F): CB 35.540 35.540 38.441 -2.901 RESID 123 (F): H 8.262 8.262 7.900 0.362 RESID 124 (Q): N 120.792 120.792 117.627 3.165 RESID 124 (Q): HA 4.434 4.434 4.218 0.216 RESID 124 (Q): CA 56.083 56.083 58.258 -2.175 RESID 124 (Q): CB 27.129 27.129 29.003 -1.874 RESID 124 (Q): H 8.954 8.954 8.288 0.666 RESID 125 (V): N 114.091 114.091 110.855 3.236 RESID 125 (V): HA 4.409 4.409 4.380 0.029 RESID 125 (V): CA 59.298 59.298 62.373 -3.075 RESID 125 (V): CB 32.572 32.572 33.663 -1.091 RESID 125 (V): H 7.026 7.026 7.950 -0.924 RESID 126 (L): N 125.158 125.158 122.879 2.279 RESID 126 (L): HA 4.475 4.475 4.452 0.023 RESID 126 (L): CA 53.175 53.175 55.041 -1.866 RESID 126 (L): CB 42.054 42.054 43.234 -1.181 RESID 126 (L): H 8.106 8.106 7.871 0.235 RESID 127 (D): N 130.026 130.026 127.447 2.579 RESID 127 (D): HA 4.841 4.841 4.789 0.052 RESID 127 (D): CA 50.198 50.198 52.573 -2.375 RESID 127 (D): CB 37.689 37.689 41.029 -3.340 RESID 127 (D): H 9.129 9.129 8.721 0.408 RESID 128 (V): N 128.833 128.833 126.954 1.879 RESID 128 (V): HA 3.524 3.524 3.618 -0.094 RESID 128 (V): CA 63.668 63.668 66.362 -2.694 RESID 128 (V): CB 29.495 29.495 31.779 -2.284 RESID 128 (V): H 8.288 8.288 8.324 -0.036 RESID 129 (K): N 123.914 123.914 119.399 4.515 RESID 129 (K): HA 4.043 4.043 4.225 -0.182 RESID 129 (K): CA 56.789 56.789 58.700 -1.911 RESID 129 (K): CB 28.937 28.937 32.175 -3.238 RESID 129 (K): H 8.226 8.226 7.894 0.332 RESID 130 (K): N 121.888 121.888 118.530 3.358 RESID 130 (K): HA 4.085 4.085 4.215 -0.130 RESID 130 (K): CA 56.146 56.146 57.700 -1.554 RESID 130 (K): CB 30.340 30.340 33.058 -2.718 RESID 130 (K): H 7.590 7.590 7.943 -0.353 RESID 131 (A): N 123.088 123.088 122.513 0.575 RESID 131 (A): HA 3.927 3.927 4.057 -0.130 RESID 131 (A): CA 52.402 52.402 55.332 -2.930 RESID 131 (A): CB 16.447 16.447 18.226 -1.778 RESID 131 (A): H 8.506 8.506 8.613 -0.107 RESID 132 (S): N 110.456 110.456 111.393 -0.937 RESID 132 (S): HA 4.117 4.117 4.095 0.022 RESID 132 (S): CA 58.289 58.289 60.825 -2.536 RESID 132 (S): CB 61.034 61.034 63.007 -1.973 RESID 132 (S): H 7.986 7.986 7.806 0.180 RESID 133 (Q): N 119.034 119.034 119.016 0.018 RESID 133 (Q): HA 4.402 4.402 4.558 -0.156 RESID 133 (Q): CA 52.525 52.525 55.130 -2.605 RESID 133 (Q): CB 27.234 27.234 29.413 -2.179 RESID 133 (Q): H 7.233 7.233 7.840 -0.607 RESID 134 (L): N 123.291 123.291 118.976 4.315 RESID 134 (L): HA 4.393 4.393 4.479 -0.086 RESID 134 (L): CA 52.316 52.316 54.164 -1.848 RESID 134 (L): CB 38.847 38.847 41.784 -2.937 RESID 134 (L): H 7.411 7.411 7.384 0.027 RESID 135 (E): N 128.446 128.446 118.155 10.291 RESID 135 (E): HA 3.946 3.946 3.772 0.174 RESID 135 (E): CA 57.384 57.384 59.188 -1.804 RESID 135 (E): CB 27.296 27.296 27.715 -0.419 RESID 135 (E): H 8.986 8.986 8.539 0.447 RESID 136 (H): N 117.593 117.593 120.726 -3.133 RESID 136 (H): HA 4.383 4.383 4.288 0.095 RESID 136 (H): CA 56.685 56.685 59.093 -2.408 RESID 136 (H): CB 28.413 28.413 29.883 -1.470 RESID 136 (H): H 9.226 9.226 8.463 0.763 RESID 137 (L): N 115.463 115.463 115.613 -0.150 RESID 137 (L): HA 4.507 4.507 4.637 -0.130 RESID 137 (L): CA 51.948 51.948 54.838 -2.890 RESID 137 (L): CB 39.807 39.807 41.826 -2.019 RESID 137 (L): H 7.090 7.090 8.295 -1.205 RESID 138 (K): N 124.686 124.686 121.522 3.164 RESID 138 (K): HA 4.169 4.169 4.364 -0.195 RESID 138 (K): CA 57.158 57.158 57.916 -0.758 RESID 138 (K): CB 30.088 30.088 32.349 -2.260 RESID 138 (K): H 7.698 7.698 8.134 -0.436 RESID 139 (N): N 118.077 118.077 115.429 2.648 RESID 139 (N): HA 4.673 4.673 4.581 0.092 RESID 139 (N): CA 51.782 51.782 54.146 -2.364 RESID 139 (N): CB 35.817 35.817 38.354 -2.537 RESID 139 (N): H 8.485 8.485 8.133 0.352 RESID 140 (I): N 120.880 120.880 120.014 0.866 RESID 140 (I): HA 4.030 4.030 4.214 -0.184 RESID 140 (I): CA 59.566 59.566 60.990 -1.425 RESID 140 (I): CB 35.774 35.774 38.642 -2.868 RESID 140 (I): H 7.549 7.549 7.536 0.013 RESID 141 (G): N 110.676 110.676 115.884 -5.208 RESID 141 (G): CA 44.664 44.664 44.817 -0.153 RESID 141 (G): H 7.663 7.663 8.777 -1.114 RESID 142 (L): N 123.857 123.857 122.782 1.075 RESID 142 (L): HA 3.693 3.693 3.816 -0.123 RESID 142 (L): CA 55.193 55.193 58.034 -2.841 RESID 142 (L): CB 40.609 40.609 41.673 -1.064 RESID 142 (L): H 8.496 8.496 7.532 0.964 RESID 143 (E): N 118.407 118.407 116.726 1.681 RESID 143 (E): HA 3.786 3.786 4.098 -0.312 RESID 143 (E): CA 57.222 57.222 58.418 -1.196 RESID 143 (E): CB 26.513 26.513 29.194 -2.681 RESID 143 (E): H 8.672 8.672 8.557 0.115 RESID 144 (N): N 118.477 118.477 117.378 1.099 RESID 144 (N): HA 4.442 4.442 4.498 -0.056 RESID 144 (N): CA 52.712 52.712 54.790 -2.078 RESID 144 (N): CB 35.955 35.955 38.951 -2.996 RESID 144 (N): H 7.656 7.656 7.621 0.035 RESID 145 (L): N 125.354 125.354 121.278 4.076 RESID 145 (L): HA 3.797 3.797 3.803 -0.006 RESID 145 (L): CA 56.323 56.323 57.512 -1.189 RESID 145 (L): CB 39.573 39.573 42.218 -2.645 RESID 145 (L): H 7.758 7.758 8.017 -0.259 RESID 146 (L): N 116.372 116.372 117.312 -0.940 RESID 146 (L): HA 3.876 3.876 4.007 -0.131 RESID 146 (L): CA 53.243 53.243 55.095 -1.852 RESID 146 (L): CB 38.897 38.897 40.345 -1.448 RESID 146 (L): H 7.242 7.242 7.370 -0.128 RESID 147 (K): N 120.054 120.054 119.082 0.972 RESID 147 (K): HA 4.312 4.312 4.554 -0.242 RESID 147 (K): CA 54.623 54.623 54.947 -0.324 RESID 147 (K): CB 30.260 30.260 33.217 -2.957 RESID 147 (K): H 7.185 7.185 8.487 -1.302 RESID 148 (N): N 119.498 119.498 116.783 2.715 RESID 148 (N): HA 4.962 4.962 4.834 0.128 RESID 148 (N): CA 49.774 49.774 52.288 -2.514 RESID 148 (N): CB 39.486 39.486 40.819 -1.333 RESID 148 (N): H 7.698 7.698 7.623 0.075 RESID 149 (E): N 122.834 122.834 118.116 4.718 RESID 149 (E): HA 4.601 4.601 4.337 0.264 RESID 149 (E): CA 52.219 52.219 54.567 -2.348 RESID 149 (E): CB 26.810 26.810 28.918 -2.108 RESID 149 (E): H 8.767 8.767 8.675 0.092 RESID 150 (P): HA 3.608 3.608 2.390 1.218 RESID 150 (P): CA 63.242 63.242 63.902 -0.660 RESID 150 (P): CB 28.095 28.095 30.834 -2.739 RESID 151 (S): N 112.839 112.839 109.740 3.099 RESID 151 (S): HA 3.835 3.835 4.516 -0.681 RESID 151 (S): CA 59.270 59.270 57.369 1.901 RESID 151 (S): CB 59.451 59.451 62.720 -3.269 RESID 151 (S): H 8.519 8.519 7.645 0.874 RESID 152 (K): N 126.710 126.710 122.040 4.670 RESID 152 (K): HA 4.248 4.248 4.257 -0.009 RESID 152 (K): CA 55.765 55.765 59.399 -3.634 RESID 152 (K): CB 30.257 30.257 33.215 -2.958 RESID 152 (K): H 7.006 7.006 7.839 -0.833 RESID 153 (Y): N 123.239 123.239 117.591 5.648 RESID 153 (Y): HA 4.258 4.258 4.351 -0.093 RESID 153 (Y): CA 59.309 59.309 58.894 0.415 RESID 153 (Y): CB 36.334 36.334 37.352 -1.018 RESID 153 (Y): H 8.058 8.058 8.708 -0.650 RESID 154 (I): N 120.253 120.253 120.813 -0.560 RESID 154 (I): HA 3.373 3.373 3.093 0.280 RESID 154 (I): CA 63.114 63.114 64.695 -1.581 RESID 154 (I): CB 35.948 35.948 37.144 -1.196 RESID 154 (I): H 8.193 8.193 7.636 0.557 RESID 155 (S): N 117.178 117.178 115.134 2.044 RESID 155 (S): HA 4.091 4.091 3.976 0.115 RESID 155 (S): CA 59.961 59.961 62.166 -2.205 RESID 155 (S): CB 60.148 60.148 62.872 -2.724 RESID 155 (S): H 8.020 8.020 7.913 0.107 RESID 156 (D): N 125.479 125.479 121.218 4.261 RESID 156 (D): HA 4.427 4.427 4.397 0.030 RESID 156 (D): CA 54.760 54.760 56.716 -1.956 RESID 156 (D): CB 37.873 37.873 40.776 -2.904 RESID 156 (D): H 8.638 8.638 7.874 0.764 RESID 157 (R): N 121.542 121.542 119.121 2.421 RESID 157 (R): HA 4.111 4.111 4.016 0.095 RESID 157 (R): CA 55.928 55.928 58.777 -2.849 RESID 157 (R): CB 27.816 27.816 29.778 -1.962 RESID 157 (R): H 7.888 7.888 7.826 0.062 RESID 158 (L): N 124.257 124.257 120.248 4.009 RESID 158 (L): HA 4.271 4.271 4.132 0.139 RESID 158 (L): CA 55.213 55.213 58.274 -3.061 RESID 158 (L): CB 38.945 38.945 41.517 -2.572 RESID 158 (L): H 8.442 8.442 7.746 0.696 RESID 159 (A): N 124.146 124.146 121.562 2.584 RESID 159 (A): HA 4.332 4.332 4.030 0.302 RESID 159 (A): CA 51.432 51.432 54.726 -3.294 RESID 159 (A): CB 15.907 15.907 18.383 -2.476 RESID 159 (A): H 8.086 8.086 8.562 -0.476 RESID 160 (N): N 118.093 118.093 115.958 2.135 RESID 160 (N): HA 4.992 4.992 4.671 0.321 RESID 160 (N): CA 50.577 50.577 53.342 -2.765 RESID 160 (N): CB 37.733 37.733 39.014 -1.280 RESID 160 (N): H 7.445 7.445 7.720 -0.275 RESID 161 (G): N 108.365 108.365 107.006 1.359 RESID 161 (G): CA 43.646 43.646 45.025 -1.379 RESID 161 (G): H 7.743 7.743 7.882 -0.139 RESID 162 (A): N 123.928 123.928 122.635 1.293 RESID 162 (A): HA 4.873 4.873 5.045 -0.172 RESID 162 (A): CA 49.526 49.526 51.406 -1.880 RESID 162 (A): CB 18.060 18.060 22.140 -4.080 RESID 162 (A): H 8.035 8.035 7.604 0.431 RESID 163 (T): N 113.286 113.286 112.339 0.947 RESID 163 (T): HA 4.703 4.703 4.745 -0.042 RESID 163 (T): CA 57.791 57.791 60.690 -2.898 RESID 163 (T): CB 68.974 68.974 71.413 -2.439 RESID 163 (T): H 8.451 8.451 8.820 -0.369 RESID 164 (E): N 125.905 125.905 119.896 6.009 RESID 164 (E): HA 5.060 5.060 4.981 0.079 RESID 164 (E): CA 53.585 53.585 54.582 -0.997 RESID 164 (E): CB 29.211 29.211 32.881 -3.670 RESID 164 (E): H 8.716 8.716 8.508 0.208 N HA C CA CB H RESID 3 (A): 0.981 -0.410 ----- -1.334 -4.607 0.599 RESID 4 (T): 3.314 -0.318 ----- -2.253 -2.746 -1.047 RESID 5 (K): 5.842 -0.194 ----- -1.515 -3.369 -0.056 RESID 6 (T): 4.227 -0.247 ----- -2.440 -2.039 -0.034 RESID 7 (E): 4.896 -0.133 ----- -2.292 -2.981 0.028 RESID 8 (K): 4.531 ----- ----- -1.668 -3.571 0.378 RESID 9 (D): 3.746 -0.667 ----- -1.792 -4.022 -0.188 RESID 10 (T): -1.461 -0.168 ----- -2.550 -2.137 -0.197 RESID 11 (L): -0.091 -0.243 ----- -1.425 -4.124 -0.202 RESID 12 (Q): -0.138 0.174 ----- -3.463 -2.276 -0.266 RESID 13 (S): 2.318 -0.098 ----- -2.086 -2.987 -0.057 RESID 14 (A): 1.645 -0.179 ----- -2.587 -0.641 -0.365 RESID 15 (L): 3.509 -0.135 ----- -2.139 -5.069 0.421 RESID 16 (P): ----- -0.078 ----- -2.433 -2.166 ----- RESID 17 (V): 6.222 -0.299 ----- 0.010 -4.163 0.351 RESID 18 (I): 10.289 -0.016 ----- -3.539 -1.738 0.097 RESID 19 (E): 4.856 -0.261 ----- -1.429 -2.924 -0.235 RESID 20 (N): 4.626 -0.751 ----- -1.734 -4.479 -0.434 RESID 21 (A): 4.696 -0.619 ----- -0.972 -4.035 -0.442 RESID 22 (E): 3.822 -0.058 ----- -1.470 -2.742 -0.104 RESID 23 (K): 3.520 -0.305 ----- -1.767 -1.333 -0.186 RESID 24 (N): 0.898 -0.063 ----- -1.373 -4.005 0.575 RESID 25 (T): 2.038 -0.059 ----- -3.165 -1.395 -0.443 RESID 26 (V): -0.898 -0.396 ----- -0.635 -5.249 -0.426 RESID 27 (V): 7.842 -0.464 ----- -0.942 -1.538 -0.120 RESID 28 (T): 5.298 0.770 ----- -2.559 -1.959 0.061 RESID 29 (K): 0.881 0.312 ----- -3.639 0.574 0.246 RESID 30 (T): 7.487 0.195 ----- -1.913 -4.113 0.792 RESID 31 (L): 5.823 0.252 ----- -3.254 -3.030 0.813 RESID 32 (V): 7.939 0.097 ----- -1.607 -4.024 0.931 RESID 33 (L): 4.696 0.020 ----- -0.483 -4.100 0.439 RESID 34 (P): ----- 0.029 ----- -1.910 -2.940 ----- RESID 35 (K): 5.378 0.128 ----- -1.653 -2.368 0.224 RESID 36 (S): -1.803 0.376 ----- -4.246 -0.312 -0.322 RESID 37 (D): 3.378 0.236 ----- -3.089 -2.332 0.264 RESID 38 (D): -0.602 -0.154 ----- -3.875 -4.529 -0.368 RESID 39 (G): -2.015 ----- ----- -3.174 ----- -0.450 RESID 40 (S): 6.139 0.068 ----- -1.457 -3.964 0.680 RESID 41 (Q): 1.209 0.055 ----- -0.281 -2.808 -0.170 RESID 42 (Q): 12.573 0.642 ----- -2.514 -2.438 0.590 RESID 43 (T): 7.398 0.642 ----- -2.269 -3.451 0.829 RESID 44 (Q): 4.662 0.388 ----- -3.220 -3.632 1.069 RESID 45 (T): 3.873 0.325 ----- -1.575 -3.271 0.341 RESID 46 (I): 5.713 0.211 ----- -2.289 0.380 0.430 RESID 47 (T): 0.104 0.771 ----- -3.557 -1.755 0.436 RESID 48 (Y): 5.010 0.162 ----- -2.530 -1.447 1.021 RESID 49 (K): 4.824 0.233 ----- -3.779 -0.495 -0.209 RESID 50 (D): 8.810 -0.470 ----- 0.063 -5.323 1.118 RESID 51 (K): 5.951 -0.003 ----- -2.701 -4.114 0.351 RESID 52 (T): 5.307 0.238 ----- -1.731 -2.575 1.005 RESID 53 (F): 5.739 -0.026 ----- -1.438 0.214 0.541 RESID 54 (L): -0.799 0.567 ----- -3.102 -2.229 0.455 RESID 55 (S): 6.142 -0.209 ----- -1.147 -3.006 0.924 RESID 56 (L): 1.952 0.065 ----- -2.454 -0.585 -0.029 RESID 57 (A): 1.597 -0.013 ----- -1.477 -2.272 0.101 RESID 58 (I): 3.777 -0.056 ----- -1.864 -1.934 0.789 RESID 59 (Q): 5.625 0.506 ----- -3.497 -0.659 1.079 RESID 60 (Q): 9.850 0.190 ----- -2.781 -3.783 0.464 RESID 61 (K): 5.529 0.154 ----- -2.856 -3.935 0.002 RESID 62 (R): 3.222 -0.032 ----- -1.975 -2.654 1.033 RESID 63 (P): ----- 0.191 ----- -2.802 -2.398 ----- RESID 64 (V): 3.524 -0.125 ----- -2.675 -1.780 -0.493 RESID 65 (S): 8.171 -0.225 ----- -2.480 -3.059 -0.050 RESID 66 (D): 0.872 -0.026 ----- -2.293 -3.009 0.137 RESID 67 (E): 2.693 0.122 ----- -1.634 -2.702 0.059 RESID 68 (L): 5.306 0.168 ----- -2.584 -2.212 0.239 RESID 69 (K): 4.357 -0.031 ----- -2.359 -2.128 0.787 RESID 70 (T): 0.996 0.102 ----- -3.557 -2.199 0.007 RESID 71 (Y): 4.521 -0.086 ----- -1.706 -1.727 0.002 RESID 72 (I): 5.067 -0.121 ----- -2.304 -1.478 1.304 RESID 73 (D): 4.385 0.014 ----- -2.329 -2.880 0.617 RESID 74 (Q): 0.789 0.153 ----- -2.959 -2.010 -0.505 RESID 75 (H): 0.594 0.003 ----- -2.380 -4.904 0.454 RESID 76 (G): 5.843 ----- ----- -2.699 ----- 1.170 RESID 77 (V): 4.084 -0.215 ----- -0.235 -2.418 0.222 RESID 78 (E): 6.594 0.137 ----- -1.421 -2.560 -0.041 RESID 79 (E): 2.628 -0.181 ----- -1.849 -3.149 1.442 RESID 80 (T): 2.789 0.197 ----- -1.391 -4.418 -0.543 RESID 81 (Q): 4.304 0.151 ----- -2.968 -2.356 0.584 RESID 82 (K): 2.031 0.148 ----- -1.672 -1.674 0.102 RESID 83 (A): 3.644 0.257 ----- -2.314 -2.623 -0.195 RESID 84 (L): 4.303 0.203 ----- -2.286 -2.030 0.781 RESID 85 (L): 2.966 0.162 ----- -2.192 -1.776 0.133 RESID 86 (E): 5.092 -0.040 ----- -1.653 -2.953 0.134 RESID 87 (A): 0.101 0.042 ----- -2.421 -3.238 0.643 RESID 88 (E): 3.216 0.107 ----- -2.489 -1.423 -0.722 RESID 89 (E): 1.518 0.035 ----- -3.288 -2.157 -0.550 RESID 90 (K): 3.966 -0.079 ----- -1.956 -1.606 -0.436 RESID 91 (D): 1.495 0.030 ----- -2.888 -0.473 -0.466 RESID 92 (K): 6.695 0.304 ----- -2.530 -1.438 0.438 RESID 93 (S): 3.392 0.286 ----- -2.970 -3.019 0.312 RESID 94 (I): 7.924 -0.090 ----- -2.423 -2.734 -0.241 RESID 95 (I): 2.568 0.033 ----- -2.365 -1.494 0.543 RESID 96 (E): 0.940 0.014 ----- -2.362 -1.848 -0.412 RESID 97 (A): 3.960 -0.155 ----- -1.466 -2.905 -0.008 RESID 98 (R): -2.490 -0.008 ----- -1.520 -1.638 0.013 RESID 99 (K): 2.822 0.111 ----- -2.046 -1.747 -0.135 RESID 100 (L): 1.905 0.015 ----- -2.272 -3.452 0.149 RESID 101 (A): 5.112 -0.022 ----- -2.449 -2.943 -0.554 RESID 102 (G): 5.133 ----- ----- -1.378 ----- 0.534 RESID 103 (F): 0.459 -0.036 ----- -2.685 -0.888 -0.001 RESID 104 (K): 2.758 -0.290 ----- -1.136 -1.925 -0.718 RESID 105 (L): 4.511 0.153 ----- -2.071 -1.616 0.296 RESID 106 (E): 6.190 0.085 ----- -2.314 -1.925 -0.249 RESID 107 (T): 17.652 0.301 ----- -1.323 -4.611 1.090 RESID 108 (K): 6.214 0.331 ----- -4.195 -1.058 0.983 RESID 109 (L): 2.088 0.308 ----- -3.199 -2.168 0.229 RESID 110 (L): 1.787 0.056 ----- -2.777 -1.678 -0.144 RESID 111 (S): 4.508 -0.057 ----- -3.418 -3.009 0.826 RESID 112 (A): -4.082 0.046 ----- -3.280 -1.977 -0.115 RESID 113 (T): -0.891 0.101 ----- -2.531 -2.350 0.641 RESID 114 (E): 5.491 -0.069 ----- -1.761 -1.720 -0.286 RESID 115 (L): 10.729 -0.415 ----- -1.768 -2.509 0.584 RESID 116 (Q): 5.721 0.588 ----- -3.082 -0.422 0.287 RESID 117 (T): 1.156 0.297 ----- -2.520 -1.954 0.561 RESID 118 (T): 9.320 0.375 ----- -2.546 -4.605 0.545 RESID 119 (T): 7.922 0.189 ----- -2.978 -2.939 0.311 RESID 120 (S): 1.913 0.297 ----- -1.766 -1.457 0.416 RESID 121 (F): -4.552 0.289 ----- -3.529 1.222 -0.078 RESID 122 (D): -1.812 -0.024 ----- -2.718 -0.890 0.088 RESID 123 (F): 2.316 0.343 ----- -2.618 -2.901 0.362 RESID 124 (Q): 3.165 0.216 ----- -2.175 -1.874 0.666 RESID 125 (V): 3.236 0.029 ----- -3.075 -1.091 -0.924 RESID 126 (L): 2.279 0.023 ----- -1.866 -1.181 0.235 RESID 127 (D): 2.579 0.052 ----- -2.375 -3.340 0.408 RESID 128 (V): 1.879 -0.094 ----- -2.694 -2.284 -0.036 RESID 129 (K): 4.515 -0.182 ----- -1.911 -3.238 0.332 RESID 130 (K): 3.358 -0.130 ----- -1.554 -2.718 -0.353 RESID 131 (A): 0.575 -0.130 ----- -2.930 -1.778 -0.107 RESID 132 (S): -0.937 0.022 ----- -2.536 -1.973 0.180 RESID 133 (Q): 0.018 -0.156 ----- -2.605 -2.179 -0.607 RESID 134 (L): 4.315 -0.086 ----- -1.848 -2.937 0.027 RESID 135 (E): 10.291 0.174 ----- -1.804 -0.419 0.447 RESID 136 (H): -3.133 0.095 ----- -2.408 -1.470 0.763 RESID 137 (L): -0.150 -0.130 ----- -2.890 -2.019 -1.205 RESID 138 (K): 3.164 -0.195 ----- -0.758 -2.260 -0.436 RESID 139 (N): 2.648 0.092 ----- -2.364 -2.537 0.352 RESID 140 (I): 0.866 -0.184 ----- -1.425 -2.868 0.013 RESID 141 (G): -5.208 ----- ----- -0.153 ----- -1.114 RESID 142 (L): 1.075 -0.123 ----- -2.841 -1.064 0.964 RESID 143 (E): 1.681 -0.312 ----- -1.196 -2.681 0.115 RESID 144 (N): 1.099 -0.056 ----- -2.078 -2.996 0.035 RESID 145 (L): 4.076 -0.006 ----- -1.189 -2.645 -0.259 RESID 146 (L): -0.940 -0.131 ----- -1.852 -1.448 -0.128 RESID 147 (K): 0.972 -0.242 ----- -0.324 -2.957 -1.302 RESID 148 (N): 2.715 0.128 ----- -2.514 -1.333 0.075 RESID 149 (E): 4.718 0.264 ----- -2.348 -2.108 0.092 RESID 150 (P): ----- 1.218 ----- -0.660 -2.739 ----- RESID 151 (S): 3.099 -0.681 ----- 1.901 -3.269 0.874 RESID 152 (K): 4.670 -0.009 ----- -3.634 -2.958 -0.833 RESID 153 (Y): 5.648 -0.093 ----- 0.415 -1.018 -0.650 RESID 154 (I): -0.560 0.280 ----- -1.581 -1.196 0.557 RESID 155 (S): 2.044 0.115 ----- -2.205 -2.724 0.107 RESID 156 (D): 4.261 0.030 ----- -1.956 -2.904 0.764 RESID 157 (R): 2.421 0.095 ----- -2.849 -1.962 0.062 RESID 158 (L): 4.009 0.139 ----- -3.061 -2.572 0.696 RESID 159 (A): 2.584 0.302 ----- -3.294 -2.476 -0.476 RESID 160 (N): 2.135 0.321 ----- -2.765 -1.280 -0.275 RESID 161 (G): 1.359 ----- ----- -1.379 ----- -0.139 RESID 162 (A): 1.293 -0.172 ----- -1.880 -4.080 0.431 RESID 163 (T): 0.947 -0.042 ----- -2.898 -2.439 -0.369 RESID 164 (E): 6.009 0.079 ----- -0.997 -3.670 0.208 DATA CS_STAT_INFO N RMS: 4.641 ppm Count: 158 Average Difference: -3.379 +/- 3.191 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 157 Average Difference: -0.037 +/- 0.270 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: 2.351 ppm Count: 163 Average Difference: 2.165 +/- 0.919 ppm DATA CS_STAT_INFO CB RMS: 2.691 ppm Count: 158 Average Difference: 2.423 +/- 1.175 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 158 Average Difference: -0.148 +/- 0.527 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.675 4.675 4.720 -0.045 RESID 2 (P): CA 60.808 60.808 63.251 -2.443 RESID 2 (P): CB 30.070 30.070 33.298 -3.228 RESID 3 (A): N 126.741 126.741 124.079 2.662 RESID 3 (A): HA 4.494 4.494 4.443 0.051 RESID 3 (A): CA 50.202 50.202 51.678 -1.476 RESID 3 (A): CB 16.818 16.818 20.348 -3.530 RESID 3 (A): H 8.440 8.440 7.893 0.547 RESID 4 (T): N 116.015 116.015 117.164 -1.149 RESID 4 (T): HA 4.393 4.393 4.365 0.028 RESID 4 (T): CA 59.148 59.148 63.092 -3.944 RESID 4 (T): CB 67.580 67.580 68.893 -1.313 RESID 4 (T): H 8.050 8.050 8.167 -0.117 RESID 5 (K): N 126.350 126.350 126.957 -0.607 RESID 5 (K): HA 4.505 4.505 4.600 -0.095 RESID 5 (K): CA 53.917 53.917 55.263 -1.346 RESID 5 (K): CB 30.684 30.684 35.237 -4.553 RESID 5 (K): H 8.332 8.332 8.345 -0.013 RESID 6 (T): N 118.124 118.124 116.235 1.889 RESID 6 (T): HA 4.440 4.440 4.405 0.035 RESID 6 (T): CA 59.282 59.282 61.685 -2.403 RESID 6 (T): CB 67.685 67.685 69.564 -1.879 RESID 6 (T): H 8.283 8.283 8.343 -0.060 RESID 7 (E): N 125.934 125.934 122.978 2.956 RESID 7 (E): HA 4.344 4.344 4.440 -0.096 RESID 7 (E): CA 54.181 54.181 56.251 -2.070 RESID 7 (E): CB 27.816 27.816 30.309 -2.493 RESID 7 (E): H 8.487 8.487 8.629 -0.142 RESID 8 (K): N 123.945 123.945 119.214 4.731 RESID 8 (K): CA 53.935 53.935 55.451 -1.516 RESID 8 (K): CB 30.565 30.565 34.619 -4.054 RESID 8 (K): H 8.278 8.278 8.718 -0.440 RESID 9 (D): N 123.624 123.624 120.341 3.283 RESID 9 (D): HA 4.339 4.339 4.780 -0.441 RESID 9 (D): CA 52.123 52.123 54.503 -2.380 RESID 9 (D): CB 38.933 38.933 42.559 -3.626 RESID 9 (D): H 8.277 8.277 8.581 -0.304 RESID 10 (T): N 116.812 116.812 112.967 3.845 RESID 10 (T): HA 4.349 4.349 4.295 0.054 RESID 10 (T): CA 59.634 59.634 62.479 -2.845 RESID 10 (T): CB 67.254 67.254 69.827 -2.573 RESID 10 (T): H 8.049 8.049 8.256 -0.207 RESID 11 (L): N 126.610 126.610 127.519 -0.909 RESID 11 (L): HA 4.392 4.392 4.666 -0.274 RESID 11 (L): CA 53.078 53.078 54.977 -1.899 RESID 11 (L): CB 39.633 39.633 42.653 -3.020 RESID 11 (L): H 8.191 8.191 8.642 -0.451 RESID 12 (Q): N 123.274 123.274 123.111 0.163 RESID 12 (Q): HA 4.382 4.382 4.551 -0.169 RESID 12 (Q): CA 53.574 53.574 54.742 -1.168 RESID 12 (Q): CB 26.803 26.803 31.048 -4.245 RESID 12 (Q): H 8.280 8.280 8.538 -0.258 RESID 13 (S): N 119.027 119.027 116.840 2.187 RESID 13 (S): HA 4.471 4.471 4.475 -0.004 RESID 13 (S): CA 55.869 55.869 58.309 -2.440 RESID 13 (S): CB 61.424 61.424 62.238 -0.814 RESID 13 (S): H 8.178 8.178 8.473 -0.295 RESID 14 (A): N 128.314 128.314 128.912 -0.598 RESID 14 (A): HA 4.434 4.434 4.735 -0.301 RESID 14 (A): CA 49.696 49.696 51.638 -1.942 RESID 14 (A): CB 17.081 17.081 20.264 -3.183 RESID 14 (A): H 8.195 8.195 8.239 -0.044 RESID 15 (L): N 125.175 125.175 119.207 5.968 RESID 15 (L): HA 4.640 4.640 5.134 -0.494 RESID 15 (L): CA 50.604 50.604 52.885 -2.281 RESID 15 (L): CB 39.467 39.467 42.397 -2.930 RESID 15 (L): H 8.050 8.050 8.606 -0.556 RESID 16 (P): HA 4.504 4.504 4.626 -0.122 RESID 16 (P): CA 60.631 60.631 62.871 -2.240 RESID 16 (P): CB 29.658 29.658 32.864 -3.207 RESID 17 (V): N 123.223 123.223 118.938 4.285 RESID 17 (V): HA 4.134 4.134 4.374 -0.240 RESID 17 (V): CA 59.827 59.827 61.261 -1.434 RESID 17 (V): CB 30.377 30.377 32.333 -1.956 RESID 17 (V): H 8.134 8.134 8.013 0.121 RESID 18 (I): N 127.777 127.777 122.007 5.770 RESID 18 (I): HA 4.243 4.243 4.479 -0.236 RESID 18 (I): CA 58.322 58.322 60.928 -2.606 RESID 18 (I): CB 36.254 36.254 38.784 -2.530 RESID 18 (I): H 8.187 8.187 8.244 -0.057 RESID 19 (E): N 128.148 128.148 127.574 0.574 RESID 19 (E): HA 4.337 4.337 4.544 -0.207 RESID 19 (E): CA 54.091 54.091 55.933 -1.842 RESID 19 (E): CB 28.176 28.176 31.902 -3.726 RESID 19 (E): H 8.475 8.475 8.589 -0.114 RESID 20 (N): N 122.788 122.788 119.150 3.638 RESID 20 (N): HA 4.695 4.695 4.938 -0.243 RESID 20 (N): CA 50.822 50.822 52.823 -2.001 RESID 20 (N): CB 36.366 36.366 40.160 -3.795 RESID 20 (N): H 8.477 8.477 8.413 0.064 RESID 21 (A): N 127.253 127.253 124.610 2.643 RESID 21 (A): HA 4.321 4.321 4.643 -0.322 RESID 21 (A): CA 50.688 50.688 51.355 -0.667 RESID 21 (A): CB 16.913 16.913 20.972 -4.059 RESID 21 (A): H 8.325 8.325 8.385 -0.060 RESID 22 (E): N 122.044 122.044 122.713 -0.669 RESID 22 (E): HA 4.293 4.293 4.264 0.029 RESID 22 (E): CA 54.583 54.583 56.608 -2.025 RESID 22 (E): CB 27.285 27.285 28.103 -0.818 RESID 22 (E): H 8.415 8.415 8.775 -0.360 RESID 23 (K): N 123.622 123.622 121.693 1.929 RESID 23 (K): HA 4.325 4.325 4.428 -0.103 RESID 23 (K): CA 54.496 54.496 56.234 -1.738 RESID 23 (K): CB 30.653 30.653 32.973 -2.320 RESID 23 (K): H 8.127 8.127 7.937 0.190 RESID 24 (N): N 120.652 120.652 121.021 -0.369 RESID 24 (N): HA 4.841 4.841 4.986 -0.145 RESID 24 (N): CA 50.663 50.663 52.727 -2.064 RESID 24 (N): CB 36.775 36.775 40.012 -3.237 RESID 24 (N): H 8.424 8.424 8.269 0.155 RESID 25 (T): N 117.102 117.102 115.286 1.816 RESID 25 (T): HA 4.367 4.367 4.499 -0.132 RESID 25 (T): CA 59.500 59.500 60.935 -1.435 RESID 25 (T): CB 67.610 67.610 70.823 -3.213 RESID 25 (T): H 7.852 7.852 8.329 -0.477 RESID 26 (V): N 126.491 126.491 124.500 1.991 RESID 26 (V): HA 4.167 4.167 4.172 -0.005 RESID 26 (V): CA 60.193 60.193 62.987 -2.794 RESID 26 (V): CB 29.605 29.605 31.736 -2.131 RESID 26 (V): H 8.080 8.080 8.375 -0.295 RESID 27 (V): N 132.992 132.992 124.578 8.414 RESID 27 (V): HA 4.081 4.081 4.558 -0.477 RESID 27 (V): CA 58.984 58.984 60.006 -1.022 RESID 27 (V): CB 31.540 31.540 34.898 -3.357 RESID 27 (V): H 8.830 8.830 8.789 0.041 RESID 28 (T): N 123.576 123.576 115.749 7.827 RESID 28 (T): HA 5.553 5.553 4.799 0.754 RESID 28 (T): CA 58.738 58.738 61.577 -2.839 RESID 28 (T): CB 68.443 68.443 70.258 -1.815 RESID 28 (T): H 8.165 8.165 7.942 0.223 RESID 29 (K): N 129.099 129.099 126.562 2.537 RESID 29 (K): HA 4.942 4.942 4.622 0.320 RESID 29 (K): CA 51.779 51.779 54.656 -2.877 RESID 29 (K): CB 35.096 35.096 34.914 0.182 RESID 29 (K): H 9.273 9.273 8.912 0.361 RESID 30 (T): N 123.510 123.510 118.590 4.920 RESID 30 (T): HA 5.428 5.428 4.853 0.575 RESID 30 (T): CA 59.784 59.784 61.994 -2.210 RESID 30 (T): CB 67.818 67.818 69.528 -1.710 RESID 30 (T): H 8.993 8.993 8.334 0.659 RESID 31 (L): N 128.293 128.293 128.078 0.215 RESID 31 (L): HA 5.220 5.220 4.813 0.407 RESID 31 (L): CA 50.055 50.055 53.926 -3.871 RESID 31 (L): CB 43.399 43.399 43.282 0.117 RESID 31 (L): H 9.557 9.557 9.146 0.411 RESID 32 (V): N 126.919 126.919 126.410 0.509 RESID 32 (V): HA 4.451 4.451 4.127 0.324 RESID 32 (V): CA 59.664 59.664 61.981 -2.317 RESID 32 (V): CB 29.449 29.449 30.957 -1.508 RESID 32 (V): H 9.364 9.364 8.738 0.626 RESID 33 (L): N 133.503 133.503 128.916 4.587 RESID 33 (L): HA 4.556 4.556 4.435 0.121 RESID 33 (L): CA 52.004 52.004 53.785 -1.781 RESID 33 (L): CB 36.847 36.847 41.378 -4.531 RESID 33 (L): H 8.587 8.587 7.932 0.655 RESID 34 (P): HA 4.481 4.481 4.473 0.008 RESID 34 (P): CA 60.445 60.445 62.524 -2.079 RESID 34 (P): CB 29.565 29.565 32.168 -2.603 RESID 35 (K): N 127.420 127.420 119.838 7.582 RESID 35 (K): HA 4.366 4.366 4.298 0.068 RESID 35 (K): CA 55.119 55.119 57.150 -2.030 RESID 35 (K): CB 30.594 30.594 33.042 -2.449 RESID 35 (K): H 8.666 8.666 8.304 0.362 RESID 36 (S): N 122.222 122.222 116.969 5.253 RESID 36 (S): HA 4.753 4.753 4.468 0.285 RESID 36 (S): CA 55.328 55.328 58.873 -3.545 RESID 36 (S): CB 61.728 61.728 64.230 -2.502 RESID 36 (S): H 8.771 8.771 8.862 -0.091 RESID 37 (D): N 126.346 126.346 119.896 6.450 RESID 37 (D): HA 4.454 4.454 4.546 -0.092 RESID 37 (D): CA 54.616 54.616 56.047 -1.431 RESID 37 (D): CB 37.985 37.985 40.796 -2.811 RESID 37 (D): H 8.859 8.859 8.724 0.135 RESID 38 (D): N 119.171 119.171 118.293 0.878 RESID 38 (D): HA 4.615 4.615 4.809 -0.194 RESID 38 (D): CA 50.788 50.788 53.557 -2.769 RESID 38 (D): CB 37.635 37.635 40.679 -3.044 RESID 38 (D): H 7.944 7.944 7.693 0.251 RESID 39 (G): N 110.352 110.352 107.165 3.187 RESID 39 (G): CA 42.761 42.761 45.632 -2.871 RESID 39 (G): H 8.145 8.145 8.094 0.051 RESID 40 (S): N 120.090 120.090 115.030 5.060 RESID 40 (S): HA 4.877 4.877 5.029 -0.152 RESID 40 (S): CA 56.525 56.525 57.622 -1.097 RESID 40 (S): CB 62.245 62.245 65.799 -3.554 RESID 40 (S): H 8.344 8.344 7.688 0.656 RESID 41 (Q): N 122.551 122.551 125.655 -3.104 RESID 41 (Q): HA 4.927 4.927 4.456 0.471 RESID 41 (Q): CA 53.414 53.414 55.403 -1.989 RESID 41 (Q): CB 30.314 30.314 31.366 -1.052 RESID 41 (Q): H 8.627 8.627 8.944 -0.317 RESID 42 (Q): N 131.724 131.724 117.559 14.165 RESID 42 (Q): HA 5.611 5.611 4.720 0.891 RESID 42 (Q): CA 52.072 52.072 54.891 -2.819 RESID 42 (Q): CB 30.319 30.319 32.329 -2.010 RESID 42 (Q): H 9.189 9.189 8.598 0.591 RESID 43 (T): N 122.202 122.202 115.636 6.566 RESID 43 (T): HA 5.380 5.380 5.087 0.293 RESID 43 (T): CA 58.863 58.863 60.884 -2.021 RESID 43 (T): CB 68.893 68.893 71.987 -3.094 RESID 43 (T): H 9.139 9.139 8.441 0.698 RESID 44 (Q): N 127.190 127.190 120.569 6.621 RESID 44 (Q): HA 5.634 5.634 5.164 0.470 RESID 44 (Q): CA 51.668 51.668 54.475 -2.807 RESID 44 (Q): CB 28.910 28.910 33.670 -4.761 RESID 44 (Q): H 9.760 9.760 8.891 0.869 RESID 45 (T): N 123.479 123.479 119.220 4.259 RESID 45 (T): HA 5.421 5.421 5.190 0.231 RESID 45 (T): CA 60.071 60.071 61.406 -1.335 RESID 45 (T): CB 67.541 67.541 70.504 -2.963 RESID 45 (T): H 9.518 9.518 8.817 0.701 RESID 46 (I): N 133.908 133.908 129.036 4.872 RESID 46 (I): HA 5.003 5.003 4.691 0.312 RESID 46 (I): CA 58.471 58.471 60.433 -1.962 RESID 46 (I): CB 39.945 39.945 39.743 0.202 RESID 46 (I): H 9.830 9.830 8.906 0.924 RESID 47 (T): N 124.701 124.701 125.190 -0.489 RESID 47 (T): HA 6.048 6.048 5.124 0.924 RESID 47 (T): CA 58.551 58.551 61.865 -3.314 RESID 47 (T): CB 67.819 67.819 69.030 -1.211 RESID 47 (T): H 8.843 8.843 8.450 0.393 RESID 48 (Y): N 127.369 127.369 121.826 5.543 RESID 48 (Y): HA 5.278 5.278 5.136 0.142 RESID 48 (Y): CA 53.729 53.729 56.187 -2.458 RESID 48 (Y): CB 39.432 39.432 41.568 -2.136 RESID 48 (Y): H 9.638 9.638 8.502 1.136 RESID 49 (K): N 122.138 122.138 117.246 4.892 RESID 49 (K): HA 4.656 4.656 4.874 -0.218 RESID 49 (K): CA 52.972 52.972 55.830 -2.858 RESID 49 (K): CB 33.603 33.603 34.944 -1.341 RESID 49 (K): H 8.560 8.560 8.803 -0.243 RESID 50 (D): N 130.208 130.208 120.194 10.014 RESID 50 (D): HA 4.304 4.304 4.758 -0.454 RESID 50 (D): CA 54.760 54.760 55.160 -0.400 RESID 50 (D): CB 37.339 37.339 43.493 -6.154 RESID 50 (D): H 9.597 9.597 8.406 1.191 RESID 51 (K): N 124.586 124.586 117.032 7.554 RESID 51 (K): HA 4.531 4.531 4.354 0.177 RESID 51 (K): CA 53.734 53.734 56.149 -2.415 RESID 51 (K): CB 30.395 30.395 33.774 -3.379 RESID 51 (K): H 8.450 8.450 8.154 0.296 RESID 52 (T): N 120.044 120.044 115.307 4.737 RESID 52 (T): HA 4.717 4.717 4.510 0.207 RESID 52 (T): CA 59.313 59.313 61.202 -1.889 RESID 52 (T): CB 68.815 68.815 71.541 -2.726 RESID 52 (T): H 8.658 8.658 7.653 1.005 RESID 53 (F): N 128.987 128.987 123.623 5.364 RESID 53 (F): HA 4.283 4.283 4.546 -0.263 RESID 53 (F): CA 57.989 57.989 59.286 -1.297 RESID 53 (F): CB 38.311 38.311 37.923 0.388 RESID 53 (F): H 9.218 9.218 8.645 0.573 RESID 54 (L): N 124.874 124.874 126.063 -1.189 RESID 54 (L): HA 4.929 4.929 4.393 0.536 RESID 54 (L): CA 54.241 54.241 57.266 -3.025 RESID 54 (L): CB 40.517 40.517 42.956 -2.439 RESID 54 (L): H 9.391 9.391 8.712 0.679 RESID 55 (S): N 115.516 115.516 108.772 6.744 RESID 55 (S): HA 5.194 5.194 5.154 0.040 RESID 55 (S): CA 55.818 55.818 57.495 -1.677 RESID 55 (S): CB 63.474 63.474 67.176 -3.702 RESID 55 (S): H 8.736 8.736 7.709 1.027 RESID 56 (L): N 124.352 124.352 122.183 2.169 RESID 56 (L): HA 5.543 5.543 5.401 0.142 RESID 56 (L): CA 51.637 51.637 54.149 -2.512 RESID 56 (L): CB 45.513 45.513 46.361 -0.848 RESID 56 (L): H 8.328 8.328 8.470 -0.142 RESID 57 (A): N 131.450 131.450 129.918 1.532 RESID 57 (A): HA 5.505 5.505 5.135 0.370 RESID 57 (A): CA 48.202 48.202 50.125 -1.923 RESID 57 (A): CB 18.964 18.964 21.209 -2.245 RESID 57 (A): H 9.208 9.208 8.877 0.331 RESID 58 (I): N 126.248 126.248 126.923 -0.675 RESID 58 (I): HA 4.784 4.784 4.215 0.569 RESID 58 (I): CA 58.247 58.247 62.387 -4.140 RESID 58 (I): CB 38.045 38.045 38.182 -0.137 RESID 58 (I): H 9.597 9.597 8.297 1.300 RESID 59 (Q): N 132.065 132.065 127.046 5.019 RESID 59 (Q): HA 5.247 5.247 4.781 0.466 RESID 59 (Q): CA 52.164 52.164 55.722 -3.558 RESID 59 (Q): CB 29.661 29.661 31.435 -1.774 RESID 59 (Q): H 9.389 9.389 8.489 0.900 RESID 60 (Q): N 130.314 130.314 121.168 9.146 RESID 60 (Q): HA 5.209 5.209 4.723 0.486 RESID 60 (Q): CA 52.021 52.021 55.060 -3.039 RESID 60 (Q): CB 29.476 29.476 33.230 -3.755 RESID 60 (Q): H 9.471 9.471 9.165 0.306 RESID 61 (K): N 131.044 131.044 127.126 3.918 RESID 61 (K): HA 5.415 5.415 5.033 0.382 RESID 61 (K): CA 53.120 53.120 56.107 -2.987 RESID 61 (K): CB 32.417 32.417 35.543 -3.126 RESID 61 (K): H 8.893 8.893 8.785 0.108 RESID 62 (R): N 125.397 125.397 122.812 2.585 RESID 62 (R): HA 5.003 5.003 5.102 -0.099 RESID 62 (R): CA 51.091 51.091 53.848 -2.757 RESID 62 (R): CB 29.878 29.878 31.574 -1.696 RESID 62 (R): H 9.120 9.120 8.030 1.090 RESID 63 (P): HA 4.975 4.975 4.871 0.104 RESID 63 (P): CA 59.497 59.497 62.421 -2.924 RESID 63 (P): CB 29.884 29.884 32.426 -2.542 RESID 64 (V): N 121.305 121.305 116.423 4.882 RESID 64 (V): HA 4.024 4.024 4.436 -0.412 RESID 64 (V): CA 59.677 59.677 60.337 -0.659 RESID 64 (V): CB 30.365 30.365 33.140 -2.775 RESID 64 (V): H 7.520 7.520 7.833 -0.313 RESID 65 (S): N 123.215 123.215 114.371 8.844 RESID 65 (S): HA 4.521 4.521 4.739 -0.218 RESID 65 (S): CA 54.897 54.897 57.117 -2.220 RESID 65 (S): CB 62.564 62.564 65.892 -3.328 RESID 65 (S): H 8.080 8.080 8.055 0.025 RESID 66 (D): N 123.802 123.802 122.782 1.020 RESID 66 (D): HA 4.429 4.429 4.472 -0.043 RESID 66 (D): CA 55.378 55.378 56.542 -1.164 RESID 66 (D): CB 38.038 38.038 40.919 -2.881 RESID 66 (D): H 8.900 8.900 8.750 0.150 RESID 67 (E): N 121.943 121.943 119.705 2.238 RESID 67 (E): HA 4.189 4.189 4.038 0.151 RESID 67 (E): CA 57.440 57.440 59.208 -1.768 RESID 67 (E): CB 26.785 26.785 29.502 -2.717 RESID 67 (E): H 8.717 8.717 8.568 0.149 RESID 68 (L): N 125.458 125.458 118.486 6.972 RESID 68 (L): HA 4.343 4.343 4.403 -0.060 RESID 68 (L): CA 54.472 54.472 56.102 -1.630 RESID 68 (L): CB 39.404 39.404 41.831 -2.427 RESID 68 (L): H 7.820 7.820 7.920 -0.100 RESID 69 (K): N 123.868 123.868 120.902 2.966 RESID 69 (K): HA 4.006 4.006 4.072 -0.066 RESID 69 (K): CA 57.617 57.617 59.797 -2.180 RESID 69 (K): CB 30.037 30.037 31.825 -1.788 RESID 69 (K): H 8.690 8.690 7.686 1.004 RESID 70 (T): N 117.109 117.109 116.428 0.681 RESID 70 (T): HA 4.088 4.088 4.024 0.064 RESID 70 (T): CA 63.879 63.879 66.772 -2.893 RESID 70 (T): CB 66.383 66.383 68.695 -2.312 RESID 70 (T): H 7.935 7.935 8.260 -0.325 RESID 71 (Y): N 127.006 127.006 122.646 4.360 RESID 71 (Y): HA 4.205 4.205 4.276 -0.071 RESID 71 (Y): CA 60.225 60.225 61.989 -1.764 RESID 71 (Y): CB 36.545 36.545 38.414 -1.869 RESID 71 (Y): H 7.683 7.683 7.601 0.082 RESID 72 (I): N 125.064 125.064 120.640 4.424 RESID 72 (I): HA 3.679 3.679 3.679 0.000 RESID 72 (I): CA 62.895 62.895 65.343 -2.448 RESID 72 (I): CB 36.276 36.276 38.091 -1.815 RESID 72 (I): H 9.083 9.083 7.905 1.178 RESID 73 (D): N 124.900 124.900 119.234 5.666 RESID 73 (D): HA 4.389 4.389 4.351 0.038 RESID 73 (D): CA 55.038 55.038 56.922 -1.884 RESID 73 (D): CB 38.107 38.107 40.952 -2.845 RESID 73 (D): H 8.751 8.751 8.204 0.547 RESID 74 (Q): N 117.025 117.025 116.354 0.671 RESID 74 (Q): HA 4.138 4.138 3.970 0.168 RESID 74 (Q): CA 54.810 54.810 58.046 -3.236 RESID 74 (Q): CB 27.564 27.564 29.387 -1.823 RESID 74 (Q): H 7.447 7.447 7.736 -0.289 RESID 75 (H): N 116.494 116.494 114.110 2.384 RESID 75 (H): HA 4.716 4.716 4.604 0.112 RESID 75 (H): CA 54.066 54.066 56.385 -2.319 RESID 75 (H): CB 28.302 28.302 33.465 -5.163 RESID 75 (H): H 8.402 8.402 7.597 0.805 RESID 76 (G): N 112.564 112.564 105.638 6.926 RESID 76 (G): CA 41.896 41.896 44.758 -2.862 RESID 76 (G): H 9.091 9.091 7.718 1.373 RESID 77 (V): N 124.763 124.763 121.693 3.070 RESID 77 (V): HA 3.565 3.565 3.664 -0.099 RESID 77 (V): CA 64.951 64.951 65.393 -0.442 RESID 77 (V): CB 29.838 29.838 32.101 -2.263 RESID 77 (V): H 8.927 8.927 8.645 0.282 RESID 78 (E): N 124.388 124.388 118.938 5.450 RESID 78 (E): HA 4.148 4.148 3.977 0.171 RESID 78 (E): CA 58.316 58.316 59.910 -1.594 RESID 78 (E): CB 26.459 26.459 29.272 -2.813 RESID 78 (E): H 8.781 8.781 8.663 0.118 RESID 79 (E): N 121.887 121.887 117.367 4.520 RESID 79 (E): HA 4.188 4.188 4.174 0.014 RESID 79 (E): CA 56.545 56.545 58.729 -2.184 RESID 79 (E): CB 27.033 27.033 29.309 -2.276 RESID 79 (E): H 9.231 9.231 7.875 1.356 RESID 80 (T): N 120.781 120.781 117.257 3.524 RESID 80 (T): HA 4.059 4.059 3.858 0.201 RESID 80 (T): CA 65.487 65.487 66.859 -1.372 RESID 80 (T): CB 64.369 64.369 68.434 -4.065 RESID 80 (T): H 7.858 7.858 8.211 -0.353 RESID 81 (Q): N 125.303 125.303 120.853 4.450 RESID 81 (Q): HA 4.044 4.044 3.923 0.121 RESID 81 (Q): CA 56.969 56.969 59.224 -2.255 RESID 81 (Q): CB 26.077 26.077 28.514 -2.437 RESID 81 (Q): H 8.765 8.765 7.817 0.948 RESID 82 (K): N 120.458 120.458 119.838 0.620 RESID 82 (K): HA 4.089 4.089 3.948 0.141 RESID 82 (K): CA 57.312 57.312 58.869 -1.557 RESID 82 (K): CB 30.154 30.154 31.874 -1.720 RESID 82 (K): H 7.521 7.521 7.702 -0.181 RESID 83 (A): N 125.234 125.234 121.839 3.395 RESID 83 (A): HA 4.217 4.217 3.848 0.369 RESID 83 (A): CA 52.442 52.442 54.603 -2.161 RESID 83 (A): CB 15.287 15.287 17.296 -2.009 RESID 83 (A): H 7.782 7.782 7.749 0.033 RESID 84 (L): N 123.348 123.348 118.044 5.304 RESID 84 (L): HA 4.058 4.058 3.861 0.197 RESID 84 (L): CA 55.499 55.499 57.804 -2.305 RESID 84 (L): CB 39.308 39.308 41.434 -2.126 RESID 84 (L): H 8.590 8.590 7.684 0.906 RESID 85 (L): N 122.872 122.872 118.528 4.344 RESID 85 (L): HA 4.170 4.170 3.972 0.198 RESID 85 (L): CA 55.396 55.396 57.488 -2.092 RESID 85 (L): CB 38.741 38.741 41.638 -2.897 RESID 85 (L): H 7.892 7.892 7.568 0.324 RESID 86 (E): N 122.713 122.713 118.816 3.897 RESID 86 (E): HA 4.085 4.085 4.006 0.079 RESID 86 (E): CA 56.745 56.745 59.084 -2.339 RESID 86 (E): CB 26.903 26.903 29.435 -2.532 RESID 86 (E): H 8.124 8.124 8.045 0.079 RESID 87 (A): N 123.163 123.163 121.202 1.961 RESID 87 (A): HA 4.141 4.141 4.111 0.030 RESID 87 (A): CA 52.268 52.268 54.627 -2.359 RESID 87 (A): CB 15.632 15.632 18.394 -2.762 RESID 87 (A): H 7.765 7.765 7.522 0.243 RESID 88 (E): N 121.945 121.945 116.648 5.297 RESID 88 (E): HA 4.084 4.084 4.160 -0.076 RESID 88 (E): CA 56.935 56.935 57.864 -0.929 RESID 88 (E): CB 28.027 28.027 29.761 -1.734 RESID 88 (E): H 7.846 7.846 7.807 0.039 RESID 89 (E): N 117.978 117.978 118.965 -0.987 RESID 89 (E): HA 4.093 4.093 4.100 -0.007 RESID 89 (E): CA 55.214 55.214 58.670 -3.456 RESID 89 (E): CB 27.407 27.407 29.212 -1.805 RESID 89 (E): H 7.634 7.634 7.680 -0.046 RESID 90 (K): N 117.519 117.519 116.764 0.755 RESID 90 (K): HA 4.431 4.431 4.423 0.008 RESID 90 (K): CA 53.018 53.018 55.533 -2.515 RESID 90 (K): CB 31.031 31.031 32.691 -1.660 RESID 90 (K): H 7.247 7.247 7.484 -0.237 RESID 91 (D): N 124.888 124.888 123.212 1.676 RESID 91 (D): HA 4.683 4.683 4.716 -0.033 RESID 91 (D): CA 51.199 51.199 54.328 -3.129 RESID 91 (D): CB 39.581 39.581 42.981 -3.400 RESID 91 (D): H 7.370 7.370 7.522 -0.152 RESID 92 (K): N 129.311 129.311 128.031 1.280 RESID 92 (K): HA 4.013 4.013 3.964 0.049 RESID 92 (K): CA 57.216 57.216 59.716 -2.500 RESID 92 (K): CB 30.015 30.015 32.624 -2.609 RESID 92 (K): H 8.795 8.795 8.879 -0.084 RESID 93 (S): N 118.112 118.112 114.084 4.028 RESID 93 (S): HA 4.439 4.439 4.153 0.286 RESID 93 (S): CA 58.945 58.945 61.711 -2.766 RESID 93 (S): CB 60.278 60.278 62.745 -2.467 RESID 93 (S): H 8.488 8.488 7.951 0.537 RESID 94 (I): N 128.950 128.950 123.087 5.863 RESID 94 (I): HA 3.482 3.482 3.606 -0.124 RESID 94 (I): CA 62.349 62.349 64.222 -1.873 RESID 94 (I): CB 34.753 34.753 37.818 -3.065 RESID 94 (I): H 7.722 7.722 7.550 0.172 RESID 95 (I): N 123.598 123.598 119.862 3.736 RESID 95 (I): HA 3.595 3.595 3.582 0.013 RESID 95 (I): CA 62.747 62.747 65.565 -2.818 RESID 95 (I): CB 35.972 35.972 37.547 -1.575 RESID 95 (I): H 8.378 8.378 8.178 0.200 RESID 96 (E): N 118.317 118.317 117.966 0.351 RESID 96 (E): HA 3.984 3.984 4.021 -0.037 RESID 96 (E): CA 56.495 56.495 59.029 -2.534 RESID 96 (E): CB 27.173 27.173 29.279 -2.106 RESID 96 (E): H 7.680 7.680 7.550 0.130 RESID 97 (A): N 124.797 124.797 122.581 2.216 RESID 97 (A): HA 3.825 3.825 3.732 0.093 RESID 97 (A): CA 52.297 52.297 54.548 -2.251 RESID 97 (A): CB 14.989 14.989 17.431 -2.442 RESID 97 (A): H 7.383 7.383 7.677 -0.294 RESID 98 (R): N 115.469 115.469 115.413 0.056 RESID 98 (R): HA 4.306 4.306 4.336 -0.030 RESID 98 (R): CA 56.490 56.490 57.998 -1.508 RESID 98 (R): CB 28.238 28.238 30.000 -1.762 RESID 98 (R): H 8.229 8.229 8.106 0.123 RESID 99 (K): N 120.219 120.219 117.685 2.534 RESID 99 (K): HA 4.258 4.258 4.163 0.095 RESID 99 (K): CA 55.241 55.241 57.117 -1.876 RESID 99 (K): CB 30.496 30.496 32.321 -1.825 RESID 99 (K): H 7.270 7.270 7.479 -0.209 RESID 100 (L): N 123.800 123.800 120.085 3.715 RESID 100 (L): HA 4.341 4.341 4.566 -0.225 RESID 100 (L): CA 52.079 52.079 53.672 -1.593 RESID 100 (L): CB 39.131 39.131 43.240 -4.109 RESID 100 (L): H 7.837 7.837 7.680 0.157 RESID 101 (A): N 130.512 130.512 126.892 3.620 RESID 101 (A): HA 4.376 4.376 4.406 -0.030 RESID 101 (A): CA 50.404 50.404 52.919 -2.515 RESID 101 (A): CB 15.796 15.796 18.288 -2.492 RESID 101 (A): H 8.213 8.213 8.835 -0.622 RESID 102 (G): N 110.659 110.659 105.604 5.055 RESID 102 (G): CA 43.893 43.893 45.109 -1.216 RESID 102 (G): H 8.738 8.738 7.644 1.094 RESID 103 (F): N 123.097 123.097 123.229 -0.132 RESID 103 (F): HA 5.220 5.220 5.585 -0.365 RESID 103 (F): CA 53.768 53.768 56.238 -2.470 RESID 103 (F): CB 40.574 40.574 41.804 -1.230 RESID 103 (F): H 7.514 7.514 7.602 -0.088 RESID 104 (K): N 130.652 130.652 124.570 6.082 RESID 104 (K): HA 4.120 4.120 4.271 -0.151 RESID 104 (K): CA 52.979 52.979 53.848 -0.869 RESID 104 (K): CB 34.237 34.237 36.788 -2.551 RESID 104 (K): H 7.473 7.473 8.172 -0.699 RESID 105 (L): N 127.372 127.372 121.461 5.911 RESID 105 (L): HA 4.996 4.996 4.930 0.066 RESID 105 (L): CA 51.736 51.736 53.418 -1.682 RESID 105 (L): CB 43.964 43.964 45.868 -1.904 RESID 105 (L): H 8.393 8.393 8.024 0.369 RESID 106 (E): N 129.358 129.358 121.488 7.870 RESID 106 (E): HA 4.844 4.844 4.720 0.124 RESID 106 (E): CA 52.790 52.790 55.342 -2.552 RESID 106 (E): CB 31.628 31.628 33.369 -1.741 RESID 106 (E): H 8.849 8.849 8.693 0.156 RESID 107 (T): N 131.118 131.118 114.753 16.365 RESID 107 (T): HA 5.110 5.110 4.764 0.346 RESID 107 (T): CA 59.832 59.832 60.868 -1.036 RESID 107 (T): CB 66.671 66.671 71.359 -4.688 RESID 107 (T): H 9.433 9.433 8.328 1.105 RESID 108 (K): N 129.114 129.114 123.715 5.399 RESID 108 (K): HA 4.824 4.824 4.581 0.243 RESID 108 (K): CA 52.194 52.194 55.328 -3.134 RESID 108 (K): CB 34.388 34.388 36.181 -1.793 RESID 108 (K): H 9.410 9.410 9.130 0.280 RESID 109 (L): N 129.323 129.323 125.889 3.434 RESID 109 (L): HA 4.704 4.704 4.615 0.089 RESID 109 (L): CA 52.108 52.108 54.173 -2.065 RESID 109 (L): CB 39.655 39.655 43.444 -3.789 RESID 109 (L): H 8.862 8.862 8.582 0.280 RESID 110 (L): N 129.123 129.123 125.951 3.172 RESID 110 (L): HA 4.223 4.223 4.720 -0.497 RESID 110 (L): CA 53.782 53.782 55.293 -1.511 RESID 110 (L): CB 40.661 40.661 42.987 -2.326 RESID 110 (L): H 8.373 8.373 8.575 -0.202 RESID 111 (S): N 114.587 114.587 112.014 2.573 RESID 111 (S): HA 4.557 4.557 4.621 -0.064 RESID 111 (S): CA 53.889 53.889 57.592 -3.703 RESID 111 (S): CB 61.830 61.830 64.192 -2.362 RESID 111 (S): H 8.400 8.400 7.721 0.679 RESID 112 (A): N 118.269 118.269 121.948 -3.679 RESID 112 (A): HA 4.309 4.309 4.275 0.034 RESID 112 (A): CA 51.214 51.214 54.634 -3.420 RESID 112 (A): CB 16.588 16.588 18.430 -1.842 RESID 112 (A): H 8.556 8.556 8.635 -0.079 RESID 113 (T): N 102.878 102.878 103.649 -0.771 RESID 113 (T): HA 4.662 4.662 4.476 0.186 RESID 113 (T): CA 58.689 58.689 61.407 -2.718 RESID 113 (T): CB 67.905 67.905 69.490 -1.585 RESID 113 (T): H 8.065 8.065 7.720 0.345 RESID 114 (E): N 126.514 126.514 120.514 6.000 RESID 114 (E): HA 5.014 5.014 4.940 0.074 RESID 114 (E): CA 54.007 54.007 56.163 -2.156 RESID 114 (E): CB 32.913 32.913 33.923 -1.010 RESID 114 (E): H 7.357 7.357 7.623 -0.266 RESID 115 (L): N 128.058 128.058 121.031 7.027 RESID 115 (L): HA 4.922 4.922 4.909 0.013 RESID 115 (L): CA 51.324 51.324 52.861 -1.538 RESID 115 (L): CB 44.139 44.139 45.478 -1.339 RESID 115 (L): H 8.930 8.930 8.837 0.093 RESID 116 (Q): N 126.540 126.540 117.543 8.997 RESID 116 (Q): HA 5.715 5.715 5.151 0.564 RESID 116 (Q): CA 51.700 51.700 54.534 -2.834 RESID 116 (Q): CB 32.292 32.292 33.469 -1.177 RESID 116 (Q): H 9.221 9.221 8.860 0.361 RESID 117 (T): N 125.213 125.213 119.922 5.291 RESID 117 (T): HA 5.353 5.353 5.129 0.224 RESID 117 (T): CA 58.926 58.926 61.135 -2.209 RESID 117 (T): CB 68.948 68.948 72.608 -3.659 RESID 117 (T): H 9.030 9.030 8.890 0.140 RESID 118 (T): N 127.799 127.799 118.257 9.542 RESID 118 (T): HA 5.527 5.527 5.195 0.332 RESID 118 (T): CA 59.201 59.201 61.373 -2.172 RESID 118 (T): CB 67.721 67.721 71.911 -4.190 RESID 118 (T): H 9.459 9.459 9.032 0.427 RESID 119 (T): N 129.258 129.258 121.361 7.897 RESID 119 (T): HA 4.885 4.885 4.757 0.128 RESID 119 (T): CA 58.463 58.463 61.164 -2.701 RESID 119 (T): CB 67.459 67.459 70.436 -2.977 RESID 119 (T): H 9.147 9.147 9.079 0.068 RESID 120 (S): N 123.389 123.389 120.119 3.270 RESID 120 (S): HA 5.328 5.328 4.763 0.565 RESID 120 (S): CA 54.386 54.386 56.794 -2.408 RESID 120 (S): CB 63.031 63.031 65.427 -2.396 RESID 120 (S): H 8.786 8.786 8.570 0.216 RESID 121 (F): N 121.245 121.245 121.656 -0.411 RESID 121 (F): HA 5.112 5.112 4.937 0.175 RESID 121 (F): CA 53.192 53.192 56.080 -2.888 RESID 121 (F): CB 40.265 40.265 40.307 -0.042 RESID 121 (F): H 8.831 8.831 8.829 0.002 RESID 122 (D): N 124.765 124.765 125.916 -1.151 RESID 122 (D): HA 4.840 4.840 4.843 -0.003 RESID 122 (D): CA 49.837 49.837 52.554 -2.717 RESID 122 (D): CB 38.485 38.485 40.391 -1.906 RESID 122 (D): H 8.819 8.819 9.068 -0.249 RESID 123 (F): N 124.303 124.303 121.692 2.611 RESID 123 (F): HA 4.674 4.674 4.420 0.254 RESID 123 (F): CA 57.798 57.798 59.222 -1.424 RESID 123 (F): CB 35.540 35.540 38.266 -2.726 RESID 123 (F): H 8.262 8.262 7.911 0.351 RESID 124 (Q): N 120.792 120.792 117.701 3.091 RESID 124 (Q): HA 4.434 4.434 4.257 0.177 RESID 124 (Q): CA 56.083 56.083 58.191 -2.108 RESID 124 (Q): CB 27.129 27.129 28.970 -1.841 RESID 124 (Q): H 8.954 8.954 8.245 0.709 RESID 125 (V): N 114.091 114.091 115.963 -1.872 RESID 125 (V): HA 4.409 4.409 4.221 0.188 RESID 125 (V): CA 59.298 59.298 62.308 -3.010 RESID 125 (V): CB 32.572 32.572 33.477 -0.905 RESID 125 (V): H 7.026 7.026 7.785 -0.759 RESID 126 (L): N 125.158 125.158 122.905 2.253 RESID 126 (L): HA 4.475 4.475 4.511 -0.036 RESID 126 (L): CA 53.175 53.175 55.837 -2.662 RESID 126 (L): CB 42.054 42.054 42.908 -0.854 RESID 126 (L): H 8.106 8.106 7.989 0.117 RESID 127 (D): N 130.026 130.026 124.672 5.354 RESID 127 (D): HA 4.841 4.841 4.784 0.057 RESID 127 (D): CA 50.198 50.198 52.859 -2.661 RESID 127 (D): CB 37.689 37.689 41.233 -3.544 RESID 127 (D): H 9.129 9.129 8.558 0.571 RESID 128 (V): N 128.833 128.833 127.643 1.190 RESID 128 (V): HA 3.524 3.524 3.565 -0.041 RESID 128 (V): CA 63.668 63.668 66.077 -2.409 RESID 128 (V): CB 29.495 29.495 31.933 -2.438 RESID 128 (V): H 8.288 8.288 8.641 -0.353 RESID 129 (K): N 123.914 123.914 119.169 4.745 RESID 129 (K): HA 4.043 4.043 3.970 0.073 RESID 129 (K): CA 56.789 56.789 58.924 -2.135 RESID 129 (K): CB 28.937 28.937 31.973 -3.036 RESID 129 (K): H 8.226 8.226 7.693 0.533 RESID 130 (K): N 121.888 121.888 117.790 4.098 RESID 130 (K): HA 4.085 4.085 4.131 -0.046 RESID 130 (K): CA 56.146 56.146 58.532 -2.386 RESID 130 (K): CB 30.340 30.340 33.008 -2.668 RESID 130 (K): H 7.590 7.590 8.183 -0.593 RESID 131 (A): N 123.088 123.088 122.792 0.296 RESID 131 (A): HA 3.927 3.927 4.033 -0.106 RESID 131 (A): CA 52.402 52.402 55.034 -2.632 RESID 131 (A): CB 16.447 16.447 18.161 -1.714 RESID 131 (A): H 8.506 8.506 8.484 0.022 RESID 132 (S): N 110.456 110.456 112.216 -1.760 RESID 132 (S): HA 4.117 4.117 4.149 -0.032 RESID 132 (S): CA 58.289 58.289 60.365 -2.076 RESID 132 (S): CB 61.034 61.034 63.179 -2.145 RESID 132 (S): H 7.986 7.986 7.819 0.167 RESID 133 (Q): N 119.034 119.034 119.125 -0.091 RESID 133 (Q): HA 4.402 4.402 4.333 0.069 RESID 133 (Q): CA 52.525 52.525 55.198 -2.673 RESID 133 (Q): CB 27.234 27.234 28.661 -1.427 RESID 133 (Q): H 7.233 7.233 7.820 -0.587 RESID 134 (L): N 123.291 123.291 118.729 4.562 RESID 134 (L): HA 4.393 4.393 4.549 -0.156 RESID 134 (L): CA 52.316 52.316 52.250 0.066 RESID 134 (L): CB 38.847 38.847 43.671 -4.824 RESID 134 (L): H 7.411 7.411 7.396 0.015 RESID 135 (E): N 128.446 128.446 118.724 9.722 RESID 135 (E): HA 3.946 3.946 4.082 -0.136 RESID 135 (E): CA 57.384 57.384 58.921 -1.537 RESID 135 (E): CB 27.296 27.296 30.277 -2.981 RESID 135 (E): H 8.986 8.986 8.764 0.222 RESID 136 (H): N 117.593 117.593 118.067 -0.474 RESID 136 (H): HA 4.383 4.383 4.405 -0.022 RESID 136 (H): CA 56.685 56.685 58.810 -2.125 RESID 136 (H): CB 28.413 28.413 29.615 -1.202 RESID 136 (H): H 9.226 9.226 8.586 0.640 RESID 137 (L): N 115.463 115.463 116.190 -0.727 RESID 137 (L): HA 4.507 4.507 4.564 -0.057 RESID 137 (L): CA 51.948 51.948 55.056 -3.108 RESID 137 (L): CB 39.807 39.807 42.208 -2.401 RESID 137 (L): H 7.090 7.090 8.061 -0.971 RESID 138 (K): N 124.686 124.686 121.667 3.019 RESID 138 (K): HA 4.169 4.169 4.020 0.149 RESID 138 (K): CA 57.158 57.158 59.062 -1.904 RESID 138 (K): CB 30.088 30.088 31.977 -1.889 RESID 138 (K): H 7.698 7.698 7.708 -0.010 RESID 139 (N): N 118.077 118.077 115.066 3.011 RESID 139 (N): HA 4.673 4.673 4.623 0.050 RESID 139 (N): CA 51.782 51.782 54.262 -2.480 RESID 139 (N): CB 35.817 35.817 39.349 -3.532 RESID 139 (N): H 8.485 8.485 8.302 0.183 RESID 140 (I): N 120.880 120.880 120.118 0.762 RESID 140 (I): HA 4.030 4.030 4.084 -0.054 RESID 140 (I): CA 59.566 59.566 61.602 -2.036 RESID 140 (I): CB 35.774 35.774 38.331 -2.557 RESID 140 (I): H 7.549 7.549 7.534 0.015 RESID 141 (G): N 110.676 110.676 113.228 -2.552 RESID 141 (G): CA 44.664 44.664 44.959 -0.294 RESID 141 (G): H 7.663 7.663 8.580 -0.917 RESID 142 (L): N 123.857 123.857 121.611 2.246 RESID 142 (L): HA 3.693 3.693 3.690 0.003 RESID 142 (L): CA 55.193 55.193 57.447 -2.254 RESID 142 (L): CB 40.609 40.609 41.694 -1.085 RESID 142 (L): H 8.496 8.496 8.003 0.493 RESID 143 (E): N 118.407 118.407 119.000 -0.593 RESID 143 (E): HA 3.786 3.786 3.875 -0.089 RESID 143 (E): CA 57.222 57.222 59.078 -1.856 RESID 143 (E): CB 26.513 26.513 29.219 -2.706 RESID 143 (E): H 8.672 8.672 8.322 0.350 RESID 144 (N): N 118.477 118.477 116.625 1.852 RESID 144 (N): HA 4.442 4.442 4.490 -0.048 RESID 144 (N): CA 52.712 52.712 54.628 -1.916 RESID 144 (N): CB 35.955 35.955 38.244 -2.289 RESID 144 (N): H 7.656 7.656 8.327 -0.671 RESID 145 (L): N 125.354 125.354 121.259 4.095 RESID 145 (L): HA 3.797 3.797 3.760 0.037 RESID 145 (L): CA 56.323 56.323 57.383 -1.060 RESID 145 (L): CB 39.573 39.573 41.892 -2.319 RESID 145 (L): H 7.758 7.758 7.046 0.712 RESID 146 (L): N 116.372 116.372 115.970 0.402 RESID 146 (L): HA 3.876 3.876 3.955 -0.079 RESID 146 (L): CA 53.243 53.243 54.996 -1.753 RESID 146 (L): CB 38.897 38.897 40.709 -1.812 RESID 146 (L): H 7.242 7.242 7.551 -0.309 RESID 147 (K): N 120.054 120.054 118.951 1.103 RESID 147 (K): HA 4.312 4.312 4.495 -0.183 RESID 147 (K): CA 54.623 54.623 55.183 -0.560 RESID 147 (K): CB 30.260 30.260 33.129 -2.869 RESID 147 (K): H 7.185 7.185 7.872 -0.687 RESID 148 (N): N 119.498 119.498 116.660 2.838 RESID 148 (N): HA 4.962 4.962 4.847 0.115 RESID 148 (N): CA 49.774 49.774 52.195 -2.421 RESID 148 (N): CB 39.486 39.486 40.084 -0.598 RESID 148 (N): H 7.698 7.698 7.572 0.126 RESID 149 (E): N 122.834 122.834 118.935 3.899 RESID 149 (E): HA 4.601 4.601 4.388 0.213 RESID 149 (E): CA 52.219 52.219 54.334 -2.115 RESID 149 (E): CB 26.810 26.810 28.838 -2.029 RESID 149 (E): H 8.767 8.767 8.670 0.097 RESID 150 (P): HA 3.608 3.608 2.894 0.714 RESID 150 (P): CA 63.242 63.242 64.379 -1.137 RESID 150 (P): CB 28.095 28.095 31.135 -3.040 RESID 151 (S): N 112.839 112.839 110.829 2.010 RESID 151 (S): HA 3.835 3.835 4.615 -0.780 RESID 151 (S): CA 59.270 59.270 57.774 1.496 RESID 151 (S): CB 59.451 59.451 63.180 -3.729 RESID 151 (S): H 8.519 8.519 7.901 0.618 RESID 152 (K): N 126.710 126.710 124.744 1.966 RESID 152 (K): HA 4.248 4.248 4.074 0.174 RESID 152 (K): CA 55.765 55.765 59.428 -3.663 RESID 152 (K): CB 30.257 30.257 32.708 -2.451 RESID 152 (K): H 7.006 7.006 7.600 -0.594 RESID 153 (Y): N 123.239 123.239 117.371 5.868 RESID 153 (Y): HA 4.258 4.258 4.428 -0.170 RESID 153 (Y): CA 59.309 59.309 58.609 0.700 RESID 153 (Y): CB 36.334 36.334 37.241 -0.907 RESID 153 (Y): H 8.058 8.058 7.800 0.258 RESID 154 (I): N 120.253 120.253 120.781 -0.528 RESID 154 (I): HA 3.373 3.373 3.261 0.112 RESID 154 (I): CA 63.114 63.114 64.898 -1.784 RESID 154 (I): CB 35.948 35.948 37.001 -1.053 RESID 154 (I): H 8.193 8.193 7.826 0.367 RESID 155 (S): N 117.178 117.178 114.971 2.207 RESID 155 (S): HA 4.091 4.091 4.053 0.038 RESID 155 (S): CA 59.961 59.961 62.410 -2.449 RESID 155 (S): CB 60.148 60.148 62.969 -2.821 RESID 155 (S): H 8.020 8.020 7.905 0.115 RESID 156 (D): N 125.479 125.479 121.088 4.391 RESID 156 (D): HA 4.427 4.427 4.404 0.023 RESID 156 (D): CA 54.760 54.760 57.174 -2.414 RESID 156 (D): CB 37.873 37.873 41.038 -3.165 RESID 156 (D): H 8.638 8.638 7.602 1.036 RESID 157 (R): N 121.542 121.542 119.667 1.875 RESID 157 (R): HA 4.111 4.111 3.959 0.152 RESID 157 (R): CA 55.928 55.928 58.761 -2.833 RESID 157 (R): CB 27.816 27.816 29.738 -1.922 RESID 157 (R): H 7.888 7.888 7.988 -0.100 RESID 158 (L): N 124.257 124.257 119.314 4.943 RESID 158 (L): HA 4.271 4.271 4.272 -0.001 RESID 158 (L): CA 55.213 55.213 58.113 -2.900 RESID 158 (L): CB 38.945 38.945 41.038 -2.093 RESID 158 (L): H 8.442 8.442 7.661 0.781 RESID 159 (A): N 124.146 124.146 117.995 6.151 RESID 159 (A): HA 4.332 4.332 4.188 0.144 RESID 159 (A): CA 51.432 51.432 53.375 -1.943 RESID 159 (A): CB 15.907 15.907 18.673 -2.766 RESID 159 (A): H 8.086 8.086 7.711 0.375 RESID 160 (N): N 118.093 118.093 116.956 1.137 RESID 160 (N): HA 4.992 4.992 4.741 0.251 RESID 160 (N): CA 50.577 50.577 52.967 -2.390 RESID 160 (N): CB 37.733 37.733 38.717 -0.984 RESID 160 (N): H 7.445 7.445 7.712 -0.267 RESID 161 (G): N 108.365 108.365 107.554 0.811 RESID 161 (G): CA 43.646 43.646 45.069 -1.423 RESID 161 (G): H 7.743 7.743 7.898 -0.155 RESID 162 (A): N 123.928 123.928 122.780 1.148 RESID 162 (A): HA 4.873 4.873 5.159 -0.286 RESID 162 (A): CA 49.526 49.526 51.024 -1.498 RESID 162 (A): CB 18.060 18.060 21.149 -3.089 RESID 162 (A): H 8.035 8.035 7.556 0.479 RESID 163 (T): N 113.286 113.286 110.351 2.935 RESID 163 (T): HA 4.703 4.703 4.666 0.037 RESID 163 (T): CA 57.791 57.791 60.346 -2.555 RESID 163 (T): CB 68.974 68.974 71.399 -2.425 RESID 163 (T): H 8.451 8.451 8.387 0.064 RESID 164 (E): N 125.905 125.905 119.455 6.450 RESID 164 (E): HA 5.060 5.060 4.987 0.073 RESID 164 (E): CA 53.585 53.585 54.574 -0.989 RESID 164 (E): CB 29.211 29.211 32.889 -3.678 RESID 164 (E): H 8.716 8.716 8.467 0.249 N HA C CA CB H RESID 3 (A): 2.662 0.051 ----- -1.476 -3.530 0.547 RESID 4 (T): -1.149 0.028 ----- -3.944 -1.313 -0.117 RESID 5 (K): -0.607 -0.095 ----- -1.346 -4.553 -0.013 RESID 6 (T): 1.889 0.035 ----- -2.403 -1.879 -0.060 RESID 7 (E): 2.956 -0.096 ----- -2.070 -2.493 -0.142 RESID 8 (K): 4.731 ----- ----- -1.516 -4.054 -0.440 RESID 9 (D): 3.283 -0.441 ----- -2.380 -3.626 -0.304 RESID 10 (T): 3.845 0.054 ----- -2.845 -2.573 -0.207 RESID 11 (L): -0.909 -0.274 ----- -1.899 -3.020 -0.451 RESID 12 (Q): 0.163 -0.169 ----- -1.168 -4.245 -0.258 RESID 13 (S): 2.187 -0.004 ----- -2.440 -0.814 -0.295 RESID 14 (A): -0.598 -0.301 ----- -1.942 -3.183 -0.044 RESID 15 (L): 5.968 -0.494 ----- -2.281 -2.930 -0.556 RESID 16 (P): ----- -0.122 ----- -2.240 -3.207 ----- RESID 17 (V): 4.285 -0.240 ----- -1.434 -1.956 0.121 RESID 18 (I): 5.770 -0.236 ----- -2.606 -2.530 -0.057 RESID 19 (E): 0.574 -0.207 ----- -1.842 -3.726 -0.114 RESID 20 (N): 3.638 -0.243 ----- -2.001 -3.795 0.064 RESID 21 (A): 2.643 -0.322 ----- -0.667 -4.059 -0.060 RESID 22 (E): -0.669 0.029 ----- -2.025 -0.818 -0.360 RESID 23 (K): 1.929 -0.103 ----- -1.738 -2.320 0.190 RESID 24 (N): -0.369 -0.145 ----- -2.064 -3.237 0.155 RESID 25 (T): 1.816 -0.132 ----- -1.435 -3.213 -0.477 RESID 26 (V): 1.991 -0.005 ----- -2.794 -2.131 -0.295 RESID 27 (V): 8.414 -0.477 ----- -1.022 -3.357 0.041 RESID 28 (T): 7.827 0.754 ----- -2.839 -1.815 0.223 RESID 29 (K): 2.537 0.320 ----- -2.877 0.182 0.361 RESID 30 (T): 4.920 0.575 ----- -2.210 -1.710 0.659 RESID 31 (L): 0.215 0.407 ----- -3.871 0.117 0.411 RESID 32 (V): 0.509 0.324 ----- -2.317 -1.508 0.626 RESID 33 (L): 4.587 0.121 ----- -1.781 -4.531 0.655 RESID 34 (P): ----- 0.008 ----- -2.079 -2.603 ----- RESID 35 (K): 7.582 0.068 ----- -2.030 -2.449 0.362 RESID 36 (S): 5.253 0.285 ----- -3.545 -2.502 -0.091 RESID 37 (D): 6.450 -0.092 ----- -1.431 -2.811 0.135 RESID 38 (D): 0.878 -0.194 ----- -2.769 -3.044 0.251 RESID 39 (G): 3.187 ----- ----- -2.871 ----- 0.051 RESID 40 (S): 5.060 -0.152 ----- -1.097 -3.554 0.656 RESID 41 (Q): -3.104 0.471 ----- -1.989 -1.052 -0.317 RESID 42 (Q): 14.165 0.891 ----- -2.819 -2.010 0.591 RESID 43 (T): 6.566 0.293 ----- -2.021 -3.094 0.698 RESID 44 (Q): 6.621 0.470 ----- -2.807 -4.761 0.869 RESID 45 (T): 4.259 0.231 ----- -1.335 -2.963 0.701 RESID 46 (I): 4.872 0.312 ----- -1.962 0.202 0.924 RESID 47 (T): -0.489 0.924 ----- -3.314 -1.211 0.393 RESID 48 (Y): 5.543 0.142 ----- -2.458 -2.136 1.136 RESID 49 (K): 4.892 -0.218 ----- -2.858 -1.341 -0.243 RESID 50 (D): 10.014 -0.454 ----- -0.400 -6.154 1.191 RESID 51 (K): 7.554 0.177 ----- -2.415 -3.379 0.296 RESID 52 (T): 4.737 0.207 ----- -1.889 -2.726 1.005 RESID 53 (F): 5.364 -0.263 ----- -1.297 0.388 0.573 RESID 54 (L): -1.189 0.536 ----- -3.025 -2.439 0.679 RESID 55 (S): 6.744 0.040 ----- -1.677 -3.702 1.027 RESID 56 (L): 2.169 0.142 ----- -2.512 -0.848 -0.142 RESID 57 (A): 1.532 0.370 ----- -1.923 -2.245 0.331 RESID 58 (I): -0.675 0.569 ----- -4.140 -0.137 1.300 RESID 59 (Q): 5.019 0.466 ----- -3.558 -1.774 0.900 RESID 60 (Q): 9.146 0.486 ----- -3.039 -3.755 0.306 RESID 61 (K): 3.918 0.382 ----- -2.987 -3.126 0.108 RESID 62 (R): 2.585 -0.099 ----- -2.757 -1.696 1.090 RESID 63 (P): ----- 0.104 ----- -2.924 -2.542 ----- RESID 64 (V): 4.882 -0.412 ----- -0.659 -2.775 -0.313 RESID 65 (S): 8.844 -0.218 ----- -2.220 -3.328 0.025 RESID 66 (D): 1.020 -0.043 ----- -1.164 -2.881 0.150 RESID 67 (E): 2.238 0.151 ----- -1.768 -2.717 0.149 RESID 68 (L): 6.972 -0.060 ----- -1.630 -2.427 -0.100 RESID 69 (K): 2.966 -0.066 ----- -2.180 -1.788 1.004 RESID 70 (T): 0.681 0.064 ----- -2.893 -2.312 -0.325 RESID 71 (Y): 4.360 -0.071 ----- -1.764 -1.869 0.082 RESID 72 (I): 4.424 0.000 ----- -2.448 -1.815 1.178 RESID 73 (D): 5.666 0.038 ----- -1.884 -2.845 0.547 RESID 74 (Q): 0.671 0.168 ----- -3.236 -1.823 -0.289 RESID 75 (H): 2.384 0.112 ----- -2.319 -5.163 0.805 RESID 76 (G): 6.926 ----- ----- -2.862 ----- 1.373 RESID 77 (V): 3.070 -0.099 ----- -0.442 -2.263 0.282 RESID 78 (E): 5.450 0.171 ----- -1.594 -2.813 0.118 RESID 79 (E): 4.520 0.014 ----- -2.184 -2.276 1.356 RESID 80 (T): 3.524 0.201 ----- -1.372 -4.065 -0.353 RESID 81 (Q): 4.450 0.121 ----- -2.255 -2.437 0.948 RESID 82 (K): 0.620 0.141 ----- -1.557 -1.720 -0.181 RESID 83 (A): 3.395 0.369 ----- -2.161 -2.009 0.033 RESID 84 (L): 5.304 0.197 ----- -2.305 -2.126 0.906 RESID 85 (L): 4.344 0.198 ----- -2.092 -2.897 0.324 RESID 86 (E): 3.897 0.079 ----- -2.339 -2.532 0.079 RESID 87 (A): 1.961 0.030 ----- -2.359 -2.762 0.243 RESID 88 (E): 5.297 -0.076 ----- -0.929 -1.734 0.039 RESID 89 (E): -0.987 -0.007 ----- -3.456 -1.805 -0.046 RESID 90 (K): 0.755 0.008 ----- -2.515 -1.660 -0.237 RESID 91 (D): 1.676 -0.033 ----- -3.129 -3.400 -0.152 RESID 92 (K): 1.280 0.049 ----- -2.500 -2.609 -0.084 RESID 93 (S): 4.028 0.286 ----- -2.766 -2.467 0.537 RESID 94 (I): 5.863 -0.124 ----- -1.873 -3.065 0.172 RESID 95 (I): 3.736 0.013 ----- -2.818 -1.575 0.200 RESID 96 (E): 0.351 -0.037 ----- -2.534 -2.106 0.130 RESID 97 (A): 2.216 0.093 ----- -2.251 -2.442 -0.294 RESID 98 (R): 0.056 -0.030 ----- -1.508 -1.762 0.123 RESID 99 (K): 2.534 0.095 ----- -1.876 -1.825 -0.209 RESID 100 (L): 3.715 -0.225 ----- -1.593 -4.109 0.157 RESID 101 (A): 3.620 -0.030 ----- -2.515 -2.492 -0.622 RESID 102 (G): 5.055 ----- ----- -1.216 ----- 1.094 RESID 103 (F): -0.132 -0.365 ----- -2.470 -1.230 -0.088 RESID 104 (K): 6.082 -0.151 ----- -0.869 -2.551 -0.699 RESID 105 (L): 5.911 0.066 ----- -1.682 -1.904 0.369 RESID 106 (E): 7.870 0.124 ----- -2.552 -1.741 0.156 RESID 107 (T): 16.365 0.346 ----- -1.036 -4.688 1.105 RESID 108 (K): 5.399 0.243 ----- -3.134 -1.793 0.280 RESID 109 (L): 3.434 0.089 ----- -2.065 -3.789 0.280 RESID 110 (L): 3.172 -0.497 ----- -1.511 -2.326 -0.202 RESID 111 (S): 2.573 -0.064 ----- -3.703 -2.362 0.679 RESID 112 (A): -3.679 0.034 ----- -3.420 -1.842 -0.079 RESID 113 (T): -0.771 0.186 ----- -2.718 -1.585 0.345 RESID 114 (E): 6.000 0.074 ----- -2.156 -1.010 -0.266 RESID 115 (L): 7.027 0.013 ----- -1.538 -1.339 0.093 RESID 116 (Q): 8.997 0.564 ----- -2.834 -1.177 0.361 RESID 117 (T): 5.291 0.224 ----- -2.209 -3.659 0.140 RESID 118 (T): 9.542 0.332 ----- -2.172 -4.190 0.427 RESID 119 (T): 7.897 0.128 ----- -2.701 -2.977 0.068 RESID 120 (S): 3.270 0.565 ----- -2.408 -2.396 0.216 RESID 121 (F): -0.411 0.175 ----- -2.888 -0.042 0.002 RESID 122 (D): -1.151 -0.003 ----- -2.717 -1.906 -0.249 RESID 123 (F): 2.611 0.254 ----- -1.424 -2.726 0.351 RESID 124 (Q): 3.091 0.177 ----- -2.108 -1.841 0.709 RESID 125 (V): -1.872 0.188 ----- -3.010 -0.905 -0.759 RESID 126 (L): 2.253 -0.036 ----- -2.662 -0.854 0.117 RESID 127 (D): 5.354 0.057 ----- -2.661 -3.544 0.571 RESID 128 (V): 1.190 -0.041 ----- -2.409 -2.438 -0.353 RESID 129 (K): 4.745 0.073 ----- -2.135 -3.036 0.533 RESID 130 (K): 4.098 -0.046 ----- -2.386 -2.668 -0.593 RESID 131 (A): 0.296 -0.106 ----- -2.632 -1.714 0.022 RESID 132 (S): -1.760 -0.032 ----- -2.076 -2.145 0.167 RESID 133 (Q): -0.091 0.069 ----- -2.673 -1.427 -0.587 RESID 134 (L): 4.562 -0.156 ----- 0.066 -4.824 0.015 RESID 135 (E): 9.722 -0.136 ----- -1.537 -2.981 0.222 RESID 136 (H): -0.474 -0.022 ----- -2.125 -1.202 0.640 RESID 137 (L): -0.727 -0.057 ----- -3.108 -2.401 -0.971 RESID 138 (K): 3.019 0.149 ----- -1.904 -1.889 -0.010 RESID 139 (N): 3.011 0.050 ----- -2.480 -3.532 0.183 RESID 140 (I): 0.762 -0.054 ----- -2.036 -2.557 0.015 RESID 141 (G): -2.552 ----- ----- -0.294 ----- -0.917 RESID 142 (L): 2.246 0.003 ----- -2.254 -1.085 0.493 RESID 143 (E): -0.593 -0.089 ----- -1.856 -2.706 0.350 RESID 144 (N): 1.852 -0.048 ----- -1.916 -2.289 -0.671 RESID 145 (L): 4.095 0.037 ----- -1.060 -2.319 0.712 RESID 146 (L): 0.402 -0.079 ----- -1.753 -1.812 -0.309 RESID 147 (K): 1.103 -0.183 ----- -0.560 -2.869 -0.687 RESID 148 (N): 2.838 0.115 ----- -2.421 -0.598 0.126 RESID 149 (E): 3.899 0.213 ----- -2.115 -2.029 0.097 RESID 150 (P): ----- 0.714 ----- -1.137 -3.040 ----- RESID 151 (S): 2.010 -0.780 ----- 1.496 -3.729 0.618 RESID 152 (K): 1.966 0.174 ----- -3.663 -2.451 -0.594 RESID 153 (Y): 5.868 -0.170 ----- 0.700 -0.907 0.258 RESID 154 (I): -0.528 0.112 ----- -1.784 -1.053 0.367 RESID 155 (S): 2.207 0.038 ----- -2.449 -2.821 0.115 RESID 156 (D): 4.391 0.023 ----- -2.414 -3.165 1.036 RESID 157 (R): 1.875 0.152 ----- -2.833 -1.922 -0.100 RESID 158 (L): 4.943 -0.001 ----- -2.900 -2.093 0.781 RESID 159 (A): 6.151 0.144 ----- -1.943 -2.766 0.375 RESID 160 (N): 1.137 0.251 ----- -2.390 -0.984 -0.267 RESID 161 (G): 0.811 ----- ----- -1.423 ----- -0.155 RESID 162 (A): 1.148 -0.286 ----- -1.498 -3.089 0.479 RESID 163 (T): 2.935 0.037 ----- -2.555 -2.425 0.064 RESID 164 (E): 6.450 0.073 ----- -0.989 -3.678 0.249 DATA CS_STAT_INFO N RMS: 4.543 ppm Count: 158 Average Difference: -3.307 +/- 3.124 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 157 Average Difference: -0.055 +/- 0.259 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: 2.285 ppm Count: 163 Average Difference: 2.129 +/- 0.830 ppm DATA CS_STAT_INFO CB RMS: 2.666 ppm Count: 158 Average Difference: 2.432 +/- 1.096 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 158 Average Difference: -0.184 +/- 0.483 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.675 4.675 5.225 -0.550 RESID 2 (P): CA 60.808 60.808 62.930 -2.122 RESID 2 (P): CB 30.070 30.070 33.452 -3.382 RESID 3 (A): N 126.741 126.741 121.730 5.011 RESID 3 (A): HA 4.494 4.494 4.628 -0.134 RESID 3 (A): CA 50.202 50.202 51.772 -1.570 RESID 3 (A): CB 16.818 16.818 20.370 -3.552 RESID 3 (A): H 8.440 8.440 8.194 0.246 RESID 4 (T): N 116.015 116.015 113.023 2.992 RESID 4 (T): HA 4.393 4.393 4.547 -0.154 RESID 4 (T): CA 59.148 59.148 61.557 -2.409 RESID 4 (T): CB 67.580 67.580 70.015 -2.435 RESID 4 (T): H 8.050 8.050 8.040 0.010 RESID 5 (K): N 126.350 126.350 121.034 5.316 RESID 5 (K): HA 4.505 4.505 4.719 -0.214 RESID 5 (K): CA 53.917 53.917 55.478 -1.561 RESID 5 (K): CB 30.684 30.684 33.945 -3.261 RESID 5 (K): H 8.332 8.332 8.662 -0.330 RESID 6 (T): N 118.124 118.124 112.962 5.162 RESID 6 (T): HA 4.440 4.440 4.600 -0.160 RESID 6 (T): CA 59.282 59.282 61.848 -2.566 RESID 6 (T): CB 67.685 67.685 69.958 -2.273 RESID 6 (T): H 8.283 8.283 8.327 -0.044 RESID 7 (E): N 125.934 125.934 120.362 5.572 RESID 7 (E): HA 4.344 4.344 4.536 -0.192 RESID 7 (E): CA 54.181 54.181 55.365 -1.185 RESID 7 (E): CB 27.816 27.816 30.662 -2.846 RESID 7 (E): H 8.487 8.487 8.843 -0.356 RESID 8 (K): N 123.945 123.945 120.793 3.152 RESID 8 (K): CA 53.935 53.935 55.485 -1.550 RESID 8 (K): CB 30.565 30.565 33.374 -2.809 RESID 8 (K): H 8.278 8.278 8.252 0.026 RESID 9 (D): N 123.624 123.624 120.772 2.852 RESID 9 (D): HA 4.339 4.339 4.793 -0.454 RESID 9 (D): CA 52.123 52.123 54.086 -1.963 RESID 9 (D): CB 38.933 38.933 41.653 -2.720 RESID 9 (D): H 8.277 8.277 8.412 -0.135 RESID 10 (T): N 116.812 116.812 112.699 4.113 RESID 10 (T): HA 4.349 4.349 4.629 -0.280 RESID 10 (T): CA 59.634 59.634 61.496 -1.862 RESID 10 (T): CB 67.254 67.254 70.512 -3.258 RESID 10 (T): H 8.049 8.049 8.023 0.026 RESID 11 (L): N 126.610 126.610 123.684 2.926 RESID 11 (L): HA 4.392 4.392 4.419 -0.027 RESID 11 (L): CA 53.078 53.078 54.644 -1.566 RESID 11 (L): CB 39.633 39.633 42.497 -2.864 RESID 11 (L): H 8.191 8.191 8.619 -0.428 RESID 12 (Q): N 123.274 123.274 119.768 3.506 RESID 12 (Q): HA 4.382 4.382 4.492 -0.110 RESID 12 (Q): CA 53.574 53.574 55.352 -1.778 RESID 12 (Q): CB 26.803 26.803 29.320 -2.518 RESID 12 (Q): H 8.280 8.280 8.528 -0.248 RESID 13 (S): N 119.027 119.027 115.277 3.750 RESID 13 (S): HA 4.471 4.471 4.825 -0.354 RESID 13 (S): CA 55.869 55.869 57.972 -2.103 RESID 13 (S): CB 61.424 61.424 64.389 -2.966 RESID 13 (S): H 8.178 8.178 8.342 -0.164 RESID 14 (A): N 128.314 128.314 122.658 5.656 RESID 14 (A): HA 4.434 4.434 5.172 -0.738 RESID 14 (A): CA 49.696 49.696 51.023 -1.327 RESID 14 (A): CB 17.081 17.081 20.117 -3.036 RESID 14 (A): H 8.195 8.195 8.755 -0.560 RESID 15 (L): N 125.175 125.175 117.237 7.938 RESID 15 (L): HA 4.640 4.640 4.850 -0.210 RESID 15 (L): CA 50.604 50.604 53.063 -2.459 RESID 15 (L): CB 39.467 39.467 41.869 -2.402 RESID 15 (L): H 8.050 8.050 8.176 -0.126 RESID 16 (P): HA 4.504 4.504 4.708 -0.204 RESID 16 (P): CA 60.631 60.631 62.776 -2.145 RESID 16 (P): CB 29.658 29.658 33.273 -3.615 RESID 17 (V): N 123.223 123.223 119.427 3.796 RESID 17 (V): HA 4.134 4.134 4.454 -0.320 RESID 17 (V): CA 59.827 59.827 61.164 -1.337 RESID 17 (V): CB 30.377 30.377 34.043 -3.666 RESID 17 (V): H 8.134 8.134 8.306 -0.172 RESID 18 (I): N 127.777 127.777 124.047 3.730 RESID 18 (I): HA 4.243 4.243 4.572 -0.329 RESID 18 (I): CA 58.322 58.322 60.679 -2.357 RESID 18 (I): CB 36.254 36.254 40.422 -4.168 RESID 18 (I): H 8.187 8.187 8.527 -0.340 RESID 19 (E): N 128.148 128.148 124.692 3.456 RESID 19 (E): HA 4.337 4.337 4.665 -0.328 RESID 19 (E): CA 54.091 54.091 55.321 -1.230 RESID 19 (E): CB 28.176 28.176 31.857 -3.681 RESID 19 (E): H 8.475 8.475 8.334 0.141 RESID 20 (N): N 122.788 122.788 120.106 2.682 RESID 20 (N): HA 4.695 4.695 4.749 -0.054 RESID 20 (N): CA 50.822 50.822 53.657 -2.836 RESID 20 (N): CB 36.366 36.366 38.913 -2.547 RESID 20 (N): H 8.477 8.477 8.617 -0.140 RESID 21 (A): N 127.253 127.253 126.512 0.741 RESID 21 (A): HA 4.321 4.321 4.447 -0.126 RESID 21 (A): CA 50.688 50.688 51.561 -0.873 RESID 21 (A): CB 16.913 16.913 20.743 -3.830 RESID 21 (A): H 8.325 8.325 8.232 0.093 RESID 22 (E): N 122.044 122.044 120.178 1.866 RESID 22 (E): HA 4.293 4.293 4.249 0.044 RESID 22 (E): CA 54.583 54.583 57.332 -2.749 RESID 22 (E): CB 27.285 27.285 29.231 -1.946 RESID 22 (E): H 8.415 8.415 8.407 0.008 RESID 23 (K): N 123.622 123.622 123.541 0.081 RESID 23 (K): HA 4.325 4.325 4.490 -0.165 RESID 23 (K): CA 54.496 54.496 55.266 -0.770 RESID 23 (K): CB 30.653 30.653 35.117 -4.465 RESID 23 (K): H 8.127 8.127 8.068 0.059 RESID 24 (N): N 120.652 120.652 119.117 1.535 RESID 24 (N): HA 4.841 4.841 4.666 0.175 RESID 24 (N): CA 50.663 50.663 53.576 -2.913 RESID 24 (N): CB 36.775 36.775 38.912 -2.137 RESID 24 (N): H 8.424 8.424 8.507 -0.083 RESID 25 (T): N 117.102 117.102 113.660 3.442 RESID 25 (T): HA 4.367 4.367 4.254 0.113 RESID 25 (T): CA 59.500 59.500 62.297 -2.797 RESID 25 (T): CB 67.610 67.610 69.479 -1.869 RESID 25 (T): H 7.852 7.852 8.464 -0.612 RESID 26 (V): N 126.491 126.491 127.267 -0.776 RESID 26 (V): HA 4.167 4.167 4.393 -0.226 RESID 26 (V): CA 60.193 60.193 61.932 -1.739 RESID 26 (V): CB 29.605 29.605 32.836 -3.231 RESID 26 (V): H 8.080 8.080 8.359 -0.279 RESID 27 (V): N 132.992 132.992 126.638 6.354 RESID 27 (V): HA 4.081 4.081 4.618 -0.537 RESID 27 (V): CA 58.984 58.984 59.807 -0.823 RESID 27 (V): CB 31.540 31.540 34.239 -2.699 RESID 27 (V): H 8.830 8.830 8.985 -0.155 RESID 28 (T): N 123.576 123.576 115.570 8.006 RESID 28 (T): HA 5.553 5.553 4.519 1.034 RESID 28 (T): CA 58.738 58.738 61.232 -2.494 RESID 28 (T): CB 68.443 68.443 70.320 -1.877 RESID 28 (T): H 8.165 8.165 7.992 0.173 RESID 29 (K): N 129.099 129.099 126.563 2.536 RESID 29 (K): HA 4.942 4.942 4.642 0.300 RESID 29 (K): CA 51.779 51.779 54.915 -3.136 RESID 29 (K): CB 35.096 35.096 36.335 -1.239 RESID 29 (K): H 9.273 9.273 8.601 0.672 RESID 30 (T): N 123.510 123.510 121.794 1.716 RESID 30 (T): HA 5.428 5.428 4.914 0.514 RESID 30 (T): CA 59.784 59.784 62.299 -2.515 RESID 30 (T): CB 67.818 67.818 70.350 -2.532 RESID 30 (T): H 8.993 8.993 9.393 -0.400 RESID 31 (L): N 128.293 128.293 128.351 -0.058 RESID 31 (L): HA 5.220 5.220 4.855 0.365 RESID 31 (L): CA 50.055 50.055 53.612 -3.557 RESID 31 (L): CB 43.399 43.399 42.534 0.865 RESID 31 (L): H 9.557 9.557 9.041 0.516 RESID 32 (V): N 126.919 126.919 126.135 0.784 RESID 32 (V): HA 4.451 4.451 4.113 0.338 RESID 32 (V): CA 59.664 59.664 62.165 -2.501 RESID 32 (V): CB 29.449 29.449 30.689 -1.240 RESID 32 (V): H 9.364 9.364 8.694 0.670 RESID 33 (L): N 133.503 133.503 129.478 4.025 RESID 33 (L): HA 4.556 4.556 4.427 0.129 RESID 33 (L): CA 52.004 52.004 54.222 -2.218 RESID 33 (L): CB 36.847 36.847 41.522 -4.675 RESID 33 (L): H 8.587 8.587 7.911 0.676 RESID 34 (P): HA 4.481 4.481 4.442 0.039 RESID 34 (P): CA 60.445 60.445 62.510 -2.065 RESID 34 (P): CB 29.565 29.565 31.873 -2.308 RESID 35 (K): N 127.420 127.420 119.266 8.154 RESID 35 (K): HA 4.366 4.366 4.442 -0.076 RESID 35 (K): CA 55.119 55.119 56.637 -1.518 RESID 35 (K): CB 30.594 30.594 33.104 -2.510 RESID 35 (K): H 8.666 8.666 8.389 0.277 RESID 36 (S): N 122.222 122.222 114.213 8.009 RESID 36 (S): HA 4.753 4.753 4.711 0.042 RESID 36 (S): CA 55.328 55.328 57.174 -1.846 RESID 36 (S): CB 61.728 61.728 65.586 -3.858 RESID 36 (S): H 8.771 8.771 8.009 0.762 RESID 37 (D): N 126.346 126.346 120.996 5.350 RESID 37 (D): HA 4.454 4.454 4.446 0.008 RESID 37 (D): CA 54.616 54.616 56.472 -1.857 RESID 37 (D): CB 37.985 37.985 41.117 -3.132 RESID 37 (D): H 8.859 8.859 8.576 0.283 RESID 38 (D): N 119.171 119.171 118.140 1.031 RESID 38 (D): HA 4.615 4.615 4.839 -0.224 RESID 38 (D): CA 50.788 50.788 52.908 -2.120 RESID 38 (D): CB 37.635 37.635 40.733 -3.098 RESID 38 (D): H 7.944 7.944 7.540 0.404 RESID 39 (G): N 110.352 110.352 109.035 1.317 RESID 39 (G): CA 42.761 42.761 45.553 -2.792 RESID 39 (G): H 8.145 8.145 7.989 0.156 RESID 40 (S): N 120.090 120.090 116.240 3.850 RESID 40 (S): HA 4.877 4.877 4.911 -0.034 RESID 40 (S): CA 56.525 56.525 57.514 -0.989 RESID 40 (S): CB 62.245 62.245 64.447 -2.202 RESID 40 (S): H 8.344 8.344 7.625 0.719 RESID 41 (Q): N 122.551 122.551 126.340 -3.789 RESID 41 (Q): HA 4.927 4.927 4.675 0.252 RESID 41 (Q): CA 53.414 53.414 54.166 -0.752 RESID 41 (Q): CB 30.314 30.314 33.137 -2.823 RESID 41 (Q): H 8.627 8.627 8.523 0.104 RESID 42 (Q): N 131.724 131.724 118.565 13.159 RESID 42 (Q): HA 5.611 5.611 4.695 0.916 RESID 42 (Q): CA 52.072 52.072 54.944 -2.872 RESID 42 (Q): CB 30.319 30.319 31.972 -1.653 RESID 42 (Q): H 9.189 9.189 8.598 0.591 RESID 43 (T): N 122.202 122.202 113.982 8.220 RESID 43 (T): HA 5.380 5.380 5.124 0.256 RESID 43 (T): CA 58.863 58.863 61.191 -2.328 RESID 43 (T): CB 68.893 68.893 72.572 -3.679 RESID 43 (T): H 9.139 9.139 8.315 0.824 RESID 44 (Q): N 127.190 127.190 121.577 5.613 RESID 44 (Q): HA 5.634 5.634 5.016 0.618 RESID 44 (Q): CA 51.668 51.668 55.266 -3.598 RESID 44 (Q): CB 28.910 28.910 32.794 -3.884 RESID 44 (Q): H 9.760 9.760 8.818 0.942 RESID 45 (T): N 123.479 123.479 121.615 1.864 RESID 45 (T): HA 5.421 5.421 5.083 0.338 RESID 45 (T): CA 60.071 60.071 63.157 -3.086 RESID 45 (T): CB 67.541 67.541 69.911 -2.370 RESID 45 (T): H 9.518 9.518 8.511 1.007 RESID 46 (I): N 133.908 133.908 126.916 6.992 RESID 46 (I): HA 5.003 5.003 4.913 0.090 RESID 46 (I): CA 58.471 58.471 60.487 -2.016 RESID 46 (I): CB 39.945 39.945 39.885 0.060 RESID 46 (I): H 9.830 9.830 9.262 0.568 RESID 47 (T): N 124.701 124.701 124.093 0.608 RESID 47 (T): HA 6.048 6.048 4.748 1.300 RESID 47 (T): CA 58.551 58.551 62.629 -4.078 RESID 47 (T): CB 67.819 67.819 69.201 -1.381 RESID 47 (T): H 8.843 8.843 8.571 0.272 RESID 48 (Y): N 127.369 127.369 122.110 5.259 RESID 48 (Y): HA 5.278 5.278 5.568 -0.290 RESID 48 (Y): CA 53.729 53.729 55.484 -1.755 RESID 48 (Y): CB 39.432 39.432 42.283 -2.851 RESID 48 (Y): H 9.638 9.638 8.283 1.355 RESID 49 (K): N 122.138 122.138 120.981 1.157 RESID 49 (K): HA 4.656 4.656 4.900 -0.244 RESID 49 (K): CA 52.972 52.972 55.914 -2.942 RESID 49 (K): CB 33.603 33.603 35.815 -2.212 RESID 49 (K): H 8.560 8.560 8.571 -0.011 RESID 50 (D): N 130.208 130.208 128.572 1.636 RESID 50 (D): HA 4.304 4.304 4.317 -0.013 RESID 50 (D): CA 54.760 54.760 57.662 -2.902 RESID 50 (D): CB 37.339 37.339 40.165 -2.826 RESID 50 (D): H 9.597 9.597 9.247 0.350 RESID 51 (K): N 124.586 124.586 118.665 5.921 RESID 51 (K): HA 4.531 4.531 4.391 0.140 RESID 51 (K): CA 53.734 53.734 55.184 -1.450 RESID 51 (K): CB 30.395 30.395 33.974 -3.579 RESID 51 (K): H 8.450 8.450 8.172 0.278 RESID 52 (T): N 120.044 120.044 117.459 2.585 RESID 52 (T): HA 4.717 4.717 4.655 0.062 RESID 52 (T): CA 59.313 59.313 61.183 -1.870 RESID 52 (T): CB 68.815 68.815 71.067 -2.252 RESID 52 (T): H 8.658 8.658 8.106 0.552 RESID 53 (F): N 128.987 128.987 126.540 2.447 RESID 53 (F): HA 4.283 4.283 4.574 -0.291 RESID 53 (F): CA 57.989 57.989 59.623 -1.634 RESID 53 (F): CB 38.311 38.311 37.481 0.830 RESID 53 (F): H 9.218 9.218 8.909 0.309 RESID 54 (L): N 124.874 124.874 124.198 0.676 RESID 54 (L): HA 4.929 4.929 4.468 0.461 RESID 54 (L): CA 54.241 54.241 56.644 -2.402 RESID 54 (L): CB 40.517 40.517 43.007 -2.490 RESID 54 (L): H 9.391 9.391 8.755 0.636 RESID 55 (S): N 115.516 115.516 109.266 6.250 RESID 55 (S): HA 5.194 5.194 4.828 0.366 RESID 55 (S): CA 55.818 55.818 58.024 -2.206 RESID 55 (S): CB 63.474 63.474 66.065 -2.591 RESID 55 (S): H 8.736 8.736 7.849 0.887 RESID 56 (L): N 124.352 124.352 121.100 3.252 RESID 56 (L): HA 5.543 5.543 5.382 0.161 RESID 56 (L): CA 51.637 51.637 54.221 -2.584 RESID 56 (L): CB 45.513 45.513 46.958 -1.445 RESID 56 (L): H 8.328 8.328 8.713 -0.385 RESID 57 (A): N 131.450 131.450 126.056 5.394 RESID 57 (A): HA 5.505 5.505 5.403 0.102 RESID 57 (A): CA 48.202 48.202 50.277 -2.075 RESID 57 (A): CB 18.964 18.964 22.825 -3.861 RESID 57 (A): H 9.208 9.208 8.923 0.285 RESID 58 (I): N 126.248 126.248 119.824 6.424 RESID 58 (I): HA 4.784 4.784 4.693 0.091 RESID 58 (I): CA 58.247 58.247 61.096 -2.849 RESID 58 (I): CB 38.045 38.045 41.061 -3.016 RESID 58 (I): H 9.597 9.597 9.024 0.573 RESID 59 (Q): N 132.065 132.065 127.081 4.984 RESID 59 (Q): HA 5.247 5.247 4.422 0.825 RESID 59 (Q): CA 52.164 52.164 55.806 -3.642 RESID 59 (Q): CB 29.661 29.661 30.505 -0.844 RESID 59 (Q): H 9.389 9.389 8.897 0.492 RESID 60 (Q): N 130.314 130.314 116.620 13.694 RESID 60 (Q): HA 5.209 5.209 4.686 0.523 RESID 60 (Q): CA 52.021 52.021 55.278 -3.257 RESID 60 (Q): CB 29.476 29.476 33.511 -4.035 RESID 60 (Q): H 9.471 9.471 8.308 1.163 RESID 61 (K): N 131.044 131.044 123.682 7.362 RESID 61 (K): HA 5.415 5.415 5.164 0.251 RESID 61 (K): CA 53.120 53.120 55.951 -2.831 RESID 61 (K): CB 32.417 32.417 35.990 -3.573 RESID 61 (K): H 8.893 8.893 8.639 0.254 RESID 62 (R): N 125.397 125.397 122.612 2.785 RESID 62 (R): HA 5.003 5.003 5.141 -0.138 RESID 62 (R): CA 51.091 51.091 53.551 -2.461 RESID 62 (R): CB 29.878 29.878 31.765 -1.887 RESID 62 (R): H 9.120 9.120 8.159 0.961 RESID 63 (P): HA 4.975 4.975 4.885 0.090 RESID 63 (P): CA 59.497 59.497 62.402 -2.905 RESID 63 (P): CB 29.884 29.884 32.364 -2.480 RESID 64 (V): N 121.305 121.305 115.491 5.814 RESID 64 (V): HA 4.024 4.024 4.370 -0.346 RESID 64 (V): CA 59.677 59.677 60.800 -1.123 RESID 64 (V): CB 30.365 30.365 32.999 -2.634 RESID 64 (V): H 7.520 7.520 7.928 -0.408 RESID 65 (S): N 123.215 123.215 114.478 8.737 RESID 65 (S): HA 4.521 4.521 4.766 -0.245 RESID 65 (S): CA 54.897 54.897 57.238 -2.341 RESID 65 (S): CB 62.564 62.564 66.069 -3.505 RESID 65 (S): H 8.080 8.080 8.086 -0.006 RESID 66 (D): N 123.802 123.802 122.016 1.786 RESID 66 (D): HA 4.429 4.429 4.423 0.006 RESID 66 (D): CA 55.378 55.378 57.012 -1.634 RESID 66 (D): CB 38.038 38.038 40.775 -2.737 RESID 66 (D): H 8.900 8.900 8.835 0.065 RESID 67 (E): N 121.943 121.943 119.446 2.497 RESID 67 (E): HA 4.189 4.189 4.020 0.169 RESID 67 (E): CA 57.440 57.440 59.128 -1.688 RESID 67 (E): CB 26.785 26.785 29.463 -2.678 RESID 67 (E): H 8.717 8.717 8.575 0.142 RESID 68 (L): N 125.458 125.458 117.474 7.984 RESID 68 (L): HA 4.343 4.343 4.455 -0.112 RESID 68 (L): CA 54.472 54.472 55.565 -1.093 RESID 68 (L): CB 39.404 39.404 41.779 -2.375 RESID 68 (L): H 7.820 7.820 8.037 -0.217 RESID 69 (K): N 123.868 123.868 120.698 3.170 RESID 69 (K): HA 4.006 4.006 4.043 -0.037 RESID 69 (K): CA 57.617 57.617 59.869 -2.252 RESID 69 (K): CB 30.037 30.037 32.011 -1.974 RESID 69 (K): H 8.690 8.690 7.534 1.156 RESID 70 (T): N 117.109 117.109 116.366 0.743 RESID 70 (T): HA 4.088 4.088 3.891 0.197 RESID 70 (T): CA 63.879 63.879 67.419 -3.540 RESID 70 (T): CB 66.383 66.383 68.825 -2.442 RESID 70 (T): H 7.935 7.935 7.828 0.107 RESID 71 (Y): N 127.006 127.006 122.086 4.920 RESID 71 (Y): HA 4.205 4.205 4.321 -0.116 RESID 71 (Y): CA 60.225 60.225 61.845 -1.620 RESID 71 (Y): CB 36.545 36.545 38.337 -1.792 RESID 71 (Y): H 7.683 7.683 7.952 -0.269 RESID 72 (I): N 125.064 125.064 120.637 4.427 RESID 72 (I): HA 3.679 3.679 3.772 -0.093 RESID 72 (I): CA 62.895 62.895 65.487 -2.591 RESID 72 (I): CB 36.276 36.276 37.919 -1.643 RESID 72 (I): H 9.083 9.083 7.799 1.284 RESID 73 (D): N 124.900 124.900 119.454 5.446 RESID 73 (D): HA 4.389 4.389 4.395 -0.006 RESID 73 (D): CA 55.038 55.038 57.110 -2.072 RESID 73 (D): CB 38.107 38.107 40.971 -2.864 RESID 73 (D): H 8.751 8.751 8.062 0.689 RESID 74 (Q): N 117.025 117.025 117.314 -0.289 RESID 74 (Q): HA 4.138 4.138 3.946 0.192 RESID 74 (Q): CA 54.810 54.810 57.934 -3.124 RESID 74 (Q): CB 27.564 27.564 29.058 -1.494 RESID 74 (Q): H 7.447 7.447 8.226 -0.779 RESID 75 (H): N 116.494 116.494 113.574 2.920 RESID 75 (H): HA 4.716 4.716 4.760 -0.044 RESID 75 (H): CA 54.066 54.066 56.776 -2.710 RESID 75 (H): CB 28.302 28.302 32.993 -4.691 RESID 75 (H): H 8.402 8.402 8.086 0.316 RESID 76 (G): N 112.564 112.564 106.060 6.504 RESID 76 (G): CA 41.896 41.896 44.925 -3.029 RESID 76 (G): H 9.091 9.091 7.647 1.444 RESID 77 (V): N 124.763 124.763 121.767 2.996 RESID 77 (V): HA 3.565 3.565 3.780 -0.215 RESID 77 (V): CA 64.951 64.951 65.311 -0.360 RESID 77 (V): CB 29.838 29.838 31.898 -2.060 RESID 77 (V): H 8.927 8.927 8.758 0.169 RESID 78 (E): N 124.388 124.388 119.260 5.128 RESID 78 (E): HA 4.148 4.148 4.010 0.138 RESID 78 (E): CA 58.316 58.316 60.108 -1.792 RESID 78 (E): CB 26.459 26.459 29.283 -2.824 RESID 78 (E): H 8.781 8.781 8.731 0.050 RESID 79 (E): N 121.887 121.887 118.271 3.616 RESID 79 (E): HA 4.188 4.188 4.103 0.085 RESID 79 (E): CA 56.545 56.545 59.409 -2.864 RESID 79 (E): CB 27.033 27.033 28.955 -1.922 RESID 79 (E): H 9.231 9.231 8.577 0.654 RESID 80 (T): N 120.781 120.781 117.285 3.496 RESID 80 (T): HA 4.059 4.059 3.799 0.260 RESID 80 (T): CA 65.487 65.487 66.945 -1.458 RESID 80 (T): CB 64.369 64.369 68.603 -4.234 RESID 80 (T): H 7.858 7.858 8.562 -0.704 RESID 81 (Q): N 125.303 125.303 121.311 3.992 RESID 81 (Q): HA 4.044 4.044 3.889 0.155 RESID 81 (Q): CA 56.969 56.969 59.240 -2.271 RESID 81 (Q): CB 26.077 26.077 28.567 -2.490 RESID 81 (Q): H 8.765 8.765 7.648 1.117 RESID 82 (K): N 120.458 120.458 119.677 0.781 RESID 82 (K): HA 4.089 4.089 3.850 0.239 RESID 82 (K): CA 57.312 57.312 59.308 -1.996 RESID 82 (K): CB 30.154 30.154 31.935 -1.781 RESID 82 (K): H 7.521 7.521 7.632 -0.111 RESID 83 (A): N 125.234 125.234 122.081 3.153 RESID 83 (A): HA 4.217 4.217 3.860 0.357 RESID 83 (A): CA 52.442 52.442 54.898 -2.456 RESID 83 (A): CB 15.287 15.287 17.989 -2.703 RESID 83 (A): H 7.782 7.782 8.116 -0.334 RESID 84 (L): N 123.348 123.348 119.430 3.918 RESID 84 (L): HA 4.058 4.058 3.878 0.180 RESID 84 (L): CA 55.499 55.499 58.333 -2.834 RESID 84 (L): CB 39.308 39.308 41.525 -2.217 RESID 84 (L): H 8.590 8.590 7.801 0.789 RESID 85 (L): N 122.872 122.872 118.628 4.244 RESID 85 (L): HA 4.170 4.170 3.878 0.292 RESID 85 (L): CA 55.396 55.396 57.838 -2.442 RESID 85 (L): CB 38.741 38.741 40.517 -1.776 RESID 85 (L): H 7.892 7.892 7.702 0.190 RESID 86 (E): N 122.713 122.713 118.218 4.495 RESID 86 (E): HA 4.085 4.085 3.959 0.126 RESID 86 (E): CA 56.745 56.745 59.087 -2.342 RESID 86 (E): CB 26.903 26.903 29.727 -2.824 RESID 86 (E): H 8.124 8.124 8.313 -0.189 RESID 87 (A): N 123.163 123.163 121.008 2.155 RESID 87 (A): HA 4.141 4.141 4.162 -0.021 RESID 87 (A): CA 52.268 52.268 54.717 -2.449 RESID 87 (A): CB 15.632 15.632 18.439 -2.807 RESID 87 (A): H 7.765 7.765 7.529 0.236 RESID 88 (E): N 121.945 121.945 118.389 3.556 RESID 88 (E): HA 4.084 4.084 4.077 0.007 RESID 88 (E): CA 56.935 56.935 58.837 -1.902 RESID 88 (E): CB 28.027 28.027 29.083 -1.056 RESID 88 (E): H 7.846 7.846 7.930 -0.084 RESID 89 (E): N 117.978 117.978 116.099 1.879 RESID 89 (E): HA 4.093 4.093 4.209 -0.116 RESID 89 (E): CA 55.214 55.214 57.718 -2.504 RESID 89 (E): CB 27.407 27.407 29.222 -1.815 RESID 89 (E): H 7.634 7.634 7.719 -0.085 RESID 90 (K): N 117.519 117.519 116.394 1.125 RESID 90 (K): HA 4.431 4.431 4.426 0.005 RESID 90 (K): CA 53.018 53.018 55.393 -2.375 RESID 90 (K): CB 31.031 31.031 32.972 -1.942 RESID 90 (K): H 7.247 7.247 7.373 -0.126 RESID 91 (D): N 124.888 124.888 123.223 1.665 RESID 91 (D): HA 4.683 4.683 4.632 0.051 RESID 91 (D): CA 51.199 51.199 53.322 -2.123 RESID 91 (D): CB 39.581 39.581 41.802 -2.221 RESID 91 (D): H 7.370 7.370 7.533 -0.163 RESID 92 (K): N 129.311 129.311 126.649 2.662 RESID 92 (K): HA 4.013 4.013 3.870 0.143 RESID 92 (K): CA 57.216 57.216 59.634 -2.418 RESID 92 (K): CB 30.015 30.015 31.999 -1.984 RESID 92 (K): H 8.795 8.795 8.426 0.369 RESID 93 (S): N 118.112 118.112 114.764 3.348 RESID 93 (S): HA 4.439 4.439 4.527 -0.088 RESID 93 (S): CA 58.945 58.945 60.039 -1.094 RESID 93 (S): CB 60.278 60.278 63.449 -3.171 RESID 93 (S): H 8.488 8.488 7.951 0.537 RESID 94 (I): N 128.950 128.950 122.024 6.926 RESID 94 (I): HA 3.482 3.482 3.667 -0.185 RESID 94 (I): CA 62.349 62.349 64.221 -1.871 RESID 94 (I): CB 34.753 34.753 38.646 -3.893 RESID 94 (I): H 7.722 7.722 7.727 -0.005 RESID 95 (I): N 123.598 123.598 121.742 1.856 RESID 95 (I): HA 3.595 3.595 3.519 0.076 RESID 95 (I): CA 62.747 62.747 66.332 -3.585 RESID 95 (I): CB 35.972 35.972 37.628 -1.656 RESID 95 (I): H 8.378 8.378 8.444 -0.066 RESID 96 (E): N 118.317 118.317 119.254 -0.937 RESID 96 (E): HA 3.984 3.984 3.977 0.007 RESID 96 (E): CA 56.495 56.495 59.017 -2.522 RESID 96 (E): CB 27.173 27.173 29.382 -2.209 RESID 96 (E): H 7.680 7.680 8.408 -0.728 RESID 97 (A): N 124.797 124.797 121.253 3.544 RESID 97 (A): HA 3.825 3.825 4.113 -0.288 RESID 97 (A): CA 52.297 52.297 53.593 -1.296 RESID 97 (A): CB 14.989 14.989 18.441 -3.452 RESID 97 (A): H 7.383 7.383 7.402 -0.019 RESID 98 (R): N 115.469 115.469 118.087 -2.618 RESID 98 (R): HA 4.306 4.306 4.333 -0.027 RESID 98 (R): CA 56.490 56.490 58.341 -1.851 RESID 98 (R): CB 28.238 28.238 29.981 -1.743 RESID 98 (R): H 8.229 8.229 8.170 0.059 RESID 99 (K): N 120.219 120.219 117.081 3.138 RESID 99 (K): HA 4.258 4.258 4.086 0.172 RESID 99 (K): CA 55.241 55.241 57.979 -2.738 RESID 99 (K): CB 30.496 30.496 32.406 -1.910 RESID 99 (K): H 7.270 7.270 7.567 -0.297 RESID 100 (L): N 123.800 123.800 118.741 5.059 RESID 100 (L): HA 4.341 4.341 4.318 0.023 RESID 100 (L): CA 52.079 52.079 54.434 -2.355 RESID 100 (L): CB 39.131 39.131 42.529 -3.398 RESID 100 (L): H 7.837 7.837 7.556 0.281 RESID 101 (A): N 130.512 130.512 122.244 8.268 RESID 101 (A): HA 4.376 4.376 4.596 -0.220 RESID 101 (A): CA 50.404 50.404 52.179 -1.775 RESID 101 (A): CB 15.796 15.796 19.694 -3.898 RESID 101 (A): H 8.213 8.213 8.780 -0.567 RESID 102 (G): N 110.659 110.659 106.343 4.316 RESID 102 (G): CA 43.893 43.893 45.465 -1.572 RESID 102 (G): H 8.738 8.738 8.281 0.457 RESID 103 (F): N 123.097 123.097 121.169 1.928 RESID 103 (F): HA 5.220 5.220 5.489 -0.269 RESID 103 (F): CA 53.768 53.768 56.238 -2.470 RESID 103 (F): CB 40.574 40.574 42.946 -2.372 RESID 103 (F): H 7.514 7.514 7.769 -0.255 RESID 104 (K): N 130.652 130.652 124.322 6.330 RESID 104 (K): HA 4.120 4.120 4.184 -0.064 RESID 104 (K): CA 52.979 52.979 54.236 -1.257 RESID 104 (K): CB 34.237 34.237 36.999 -2.762 RESID 104 (K): H 7.473 7.473 8.592 -1.119 RESID 105 (L): N 127.372 127.372 123.089 4.283 RESID 105 (L): HA 4.996 4.996 5.010 -0.014 RESID 105 (L): CA 51.736 51.736 54.071 -2.335 RESID 105 (L): CB 43.964 43.964 45.568 -1.604 RESID 105 (L): H 8.393 8.393 8.080 0.313 RESID 106 (E): N 129.358 129.358 123.910 5.448 RESID 106 (E): HA 4.844 4.844 4.659 0.185 RESID 106 (E): CA 52.790 52.790 55.575 -2.784 RESID 106 (E): CB 31.628 31.628 33.559 -1.931 RESID 106 (E): H 8.849 8.849 8.472 0.377 RESID 107 (T): N 131.118 131.118 119.724 11.394 RESID 107 (T): HA 5.110 5.110 5.028 0.082 RESID 107 (T): CA 59.832 59.832 60.812 -0.980 RESID 107 (T): CB 66.671 66.671 70.835 -4.164 RESID 107 (T): H 9.433 9.433 8.352 1.081 RESID 108 (K): N 129.114 129.114 123.304 5.810 RESID 108 (K): HA 4.824 4.824 4.657 0.167 RESID 108 (K): CA 52.194 52.194 54.743 -2.549 RESID 108 (K): CB 34.388 34.388 35.795 -1.407 RESID 108 (K): H 9.410 9.410 9.042 0.368 RESID 109 (L): N 129.323 129.323 124.348 4.975 RESID 109 (L): HA 4.704 4.704 4.540 0.164 RESID 109 (L): CA 52.108 52.108 54.526 -2.418 RESID 109 (L): CB 39.655 39.655 43.011 -3.356 RESID 109 (L): H 8.862 8.862 8.596 0.266 RESID 110 (L): N 129.123 129.123 128.133 0.990 RESID 110 (L): HA 4.223 4.223 4.218 0.005 RESID 110 (L): CA 53.782 53.782 56.787 -3.005 RESID 110 (L): CB 40.661 40.661 42.651 -1.990 RESID 110 (L): H 8.373 8.373 8.899 -0.526 RESID 111 (S): N 114.587 114.587 111.196 3.391 RESID 111 (S): HA 4.557 4.557 4.625 -0.068 RESID 111 (S): CA 53.889 53.889 57.786 -3.897 RESID 111 (S): CB 61.830 61.830 65.247 -3.417 RESID 111 (S): H 8.400 8.400 7.806 0.594 RESID 112 (A): N 118.269 118.269 123.902 -5.633 RESID 112 (A): HA 4.309 4.309 4.217 0.092 RESID 112 (A): CA 51.214 51.214 54.303 -3.089 RESID 112 (A): CB 16.588 16.588 18.545 -1.957 RESID 112 (A): H 8.556 8.556 8.620 -0.064 RESID 113 (T): N 102.878 102.878 103.338 -0.460 RESID 113 (T): HA 4.662 4.662 4.497 0.165 RESID 113 (T): CA 58.689 58.689 61.824 -3.135 RESID 113 (T): CB 67.905 67.905 69.390 -1.485 RESID 113 (T): H 8.065 8.065 7.763 0.302 RESID 114 (E): N 126.514 126.514 120.843 5.671 RESID 114 (E): HA 5.014 5.014 5.139 -0.125 RESID 114 (E): CA 54.007 54.007 55.720 -1.713 RESID 114 (E): CB 32.913 32.913 34.555 -1.642 RESID 114 (E): H 7.357 7.357 7.730 -0.373 RESID 115 (L): N 128.058 128.058 117.900 10.158 RESID 115 (L): HA 4.922 4.922 4.995 -0.073 RESID 115 (L): CA 51.324 51.324 53.289 -1.965 RESID 115 (L): CB 44.139 44.139 45.922 -1.783 RESID 115 (L): H 8.930 8.930 8.604 0.326 RESID 116 (Q): N 126.540 126.540 120.019 6.521 RESID 116 (Q): HA 5.715 5.715 5.032 0.683 RESID 116 (Q): CA 51.700 51.700 54.293 -2.593 RESID 116 (Q): CB 32.292 32.292 33.221 -0.929 RESID 116 (Q): H 9.221 9.221 8.544 0.677 RESID 117 (T): N 125.213 125.213 120.277 4.936 RESID 117 (T): HA 5.353 5.353 5.390 -0.037 RESID 117 (T): CA 58.926 58.926 60.626 -1.700 RESID 117 (T): CB 68.948 68.948 72.389 -3.441 RESID 117 (T): H 9.030 9.030 8.220 0.810 RESID 118 (T): N 127.799 127.799 118.195 9.604 RESID 118 (T): HA 5.527 5.527 4.953 0.574 RESID 118 (T): CA 59.201 59.201 61.873 -2.672 RESID 118 (T): CB 67.721 67.721 71.501 -3.780 RESID 118 (T): H 9.459 9.459 8.439 1.020 RESID 119 (T): N 129.258 129.258 123.688 5.570 RESID 119 (T): HA 4.885 4.885 4.681 0.204 RESID 119 (T): CA 58.463 58.463 62.022 -3.558 RESID 119 (T): CB 67.459 67.459 69.502 -2.043 RESID 119 (T): H 9.147 9.147 9.001 0.146 RESID 120 (S): N 123.389 123.389 120.327 3.062 RESID 120 (S): HA 5.328 5.328 5.179 0.149 RESID 120 (S): CA 54.386 54.386 56.100 -1.714 RESID 120 (S): CB 63.031 63.031 65.058 -2.027 RESID 120 (S): H 8.786 8.786 8.573 0.213 RESID 121 (F): N 121.245 121.245 119.934 1.311 RESID 121 (F): HA 5.112 5.112 5.232 -0.120 RESID 121 (F): CA 53.192 53.192 56.445 -3.253 RESID 121 (F): CB 40.265 40.265 43.541 -3.276 RESID 121 (F): H 8.831 8.831 9.329 -0.498 RESID 122 (D): N 124.765 124.765 121.441 3.324 RESID 122 (D): HA 4.840 4.840 5.097 -0.257 RESID 122 (D): CA 49.837 49.837 53.012 -3.175 RESID 122 (D): CB 38.485 38.485 42.409 -3.924 RESID 122 (D): H 8.819 8.819 8.747 0.072 RESID 123 (F): N 124.303 124.303 123.068 1.235 RESID 123 (F): HA 4.674 4.674 4.371 0.303 RESID 123 (F): CA 57.798 57.798 60.100 -2.302 RESID 123 (F): CB 35.540 35.540 38.697 -3.156 RESID 123 (F): H 8.262 8.262 8.353 -0.091 RESID 124 (Q): N 120.792 120.792 117.521 3.271 RESID 124 (Q): HA 4.434 4.434 4.272 0.162 RESID 124 (Q): CA 56.083 56.083 58.147 -2.064 RESID 124 (Q): CB 27.129 27.129 29.299 -2.170 RESID 124 (Q): H 8.954 8.954 8.587 0.367 RESID 125 (V): N 114.091 114.091 111.542 2.549 RESID 125 (V): HA 4.409 4.409 4.376 0.033 RESID 125 (V): CA 59.298 59.298 62.023 -2.725 RESID 125 (V): CB 32.572 32.572 33.660 -1.088 RESID 125 (V): H 7.026 7.026 7.773 -0.747 RESID 126 (L): N 125.158 125.158 123.515 1.643 RESID 126 (L): HA 4.475 4.475 4.293 0.182 RESID 126 (L): CA 53.175 53.175 55.788 -2.613 RESID 126 (L): CB 42.054 42.054 42.970 -0.916 RESID 126 (L): H 8.106 8.106 7.870 0.236 RESID 127 (D): N 130.026 130.026 128.493 1.533 RESID 127 (D): HA 4.841 4.841 4.653 0.188 RESID 127 (D): CA 50.198 50.198 54.355 -4.157 RESID 127 (D): CB 37.689 37.689 39.123 -1.434 RESID 127 (D): H 9.129 9.129 8.670 0.459 RESID 128 (V): N 128.833 128.833 122.807 6.026 RESID 128 (V): HA 3.524 3.524 3.596 -0.072 RESID 128 (V): CA 63.668 63.668 65.922 -2.254 RESID 128 (V): CB 29.495 29.495 32.022 -2.527 RESID 128 (V): H 8.288 8.288 7.740 0.548 RESID 129 (K): N 123.914 123.914 118.573 5.341 RESID 129 (K): HA 4.043 4.043 4.210 -0.167 RESID 129 (K): CA 56.789 56.789 59.039 -2.250 RESID 129 (K): CB 28.937 28.937 31.531 -2.594 RESID 129 (K): H 8.226 8.226 8.418 -0.192 RESID 130 (K): N 121.888 121.888 118.267 3.621 RESID 130 (K): HA 4.085 4.085 4.166 -0.081 RESID 130 (K): CA 56.146 56.146 57.807 -1.661 RESID 130 (K): CB 30.340 30.340 32.337 -1.997 RESID 130 (K): H 7.590 7.590 7.691 -0.101 RESID 131 (A): N 123.088 123.088 122.305 0.783 RESID 131 (A): HA 3.927 3.927 4.053 -0.126 RESID 131 (A): CA 52.402 52.402 54.813 -2.411 RESID 131 (A): CB 16.447 16.447 18.241 -1.794 RESID 131 (A): H 8.506 8.506 8.265 0.241 RESID 132 (S): N 110.456 110.456 110.747 -0.291 RESID 132 (S): HA 4.117 4.117 4.357 -0.240 RESID 132 (S): CA 58.289 58.289 58.980 -0.691 RESID 132 (S): CB 61.034 61.034 63.196 -2.162 RESID 132 (S): H 7.986 7.986 7.561 0.425 RESID 133 (Q): N 119.034 119.034 117.721 1.313 RESID 133 (Q): HA 4.402 4.402 4.542 -0.140 RESID 133 (Q): CA 52.525 52.525 54.870 -2.345 RESID 133 (Q): CB 27.234 27.234 28.713 -1.479 RESID 133 (Q): H 7.233 7.233 7.759 -0.526 RESID 134 (L): N 123.291 123.291 120.065 3.226 RESID 134 (L): HA 4.393 4.393 4.632 -0.239 RESID 134 (L): CA 52.316 52.316 53.097 -0.781 RESID 134 (L): CB 38.847 38.847 44.946 -6.099 RESID 134 (L): H 7.411 7.411 7.416 -0.005 RESID 135 (E): N 128.446 128.446 123.284 5.162 RESID 135 (E): HA 3.946 3.946 4.152 -0.206 RESID 135 (E): CA 57.384 57.384 59.311 -1.927 RESID 135 (E): CB 27.296 27.296 29.605 -2.309 RESID 135 (E): H 8.986 8.986 9.085 -0.099 RESID 136 (H): N 117.593 117.593 118.588 -0.995 RESID 136 (H): HA 4.383 4.383 4.389 -0.006 RESID 136 (H): CA 56.685 56.685 58.755 -2.070 RESID 136 (H): CB 28.413 28.413 29.875 -1.462 RESID 136 (H): H 9.226 9.226 8.405 0.821 RESID 137 (L): N 115.463 115.463 116.984 -1.521 RESID 137 (L): HA 4.507 4.507 4.558 -0.051 RESID 137 (L): CA 51.948 51.948 54.601 -2.653 RESID 137 (L): CB 39.807 39.807 42.410 -2.603 RESID 137 (L): H 7.090 7.090 7.687 -0.597 RESID 138 (K): N 124.686 124.686 121.212 3.474 RESID 138 (K): HA 4.169 4.169 4.024 0.145 RESID 138 (K): CA 57.158 57.158 58.606 -1.448 RESID 138 (K): CB 30.088 30.088 32.171 -2.083 RESID 138 (K): H 7.698 7.698 7.363 0.335 RESID 139 (N): N 118.077 118.077 115.499 2.578 RESID 139 (N): HA 4.673 4.673 4.652 0.021 RESID 139 (N): CA 51.782 51.782 53.851 -2.069 RESID 139 (N): CB 35.817 35.817 39.245 -3.428 RESID 139 (N): H 8.485 8.485 8.404 0.081 RESID 140 (I): N 120.880 120.880 119.634 1.246 RESID 140 (I): HA 4.030 4.030 4.314 -0.284 RESID 140 (I): CA 59.566 59.566 60.731 -1.165 RESID 140 (I): CB 35.774 35.774 39.600 -3.826 RESID 140 (I): H 7.549 7.549 7.677 -0.128 RESID 141 (G): N 110.676 110.676 113.248 -2.572 RESID 141 (G): CA 44.664 44.664 44.391 0.273 RESID 141 (G): H 7.663 7.663 8.572 -0.909 RESID 142 (L): N 123.857 123.857 125.014 -1.157 RESID 142 (L): HA 3.693 3.693 3.940 -0.247 RESID 142 (L): CA 55.193 55.193 57.661 -2.468 RESID 142 (L): CB 40.609 40.609 41.667 -1.058 RESID 142 (L): H 8.496 8.496 7.550 0.946 RESID 143 (E): N 118.407 118.407 118.508 -0.101 RESID 143 (E): HA 3.786 3.786 3.957 -0.171 RESID 143 (E): CA 57.222 57.222 58.996 -1.774 RESID 143 (E): CB 26.513 26.513 29.252 -2.739 RESID 143 (E): H 8.672 8.672 7.923 0.749 RESID 144 (N): N 118.477 118.477 116.386 2.091 RESID 144 (N): HA 4.442 4.442 4.634 -0.192 RESID 144 (N): CA 52.712 52.712 54.475 -1.764 RESID 144 (N): CB 35.955 35.955 38.567 -2.612 RESID 144 (N): H 7.656 7.656 7.823 -0.167 RESID 145 (L): N 125.354 125.354 121.278 4.076 RESID 145 (L): HA 3.797 3.797 4.009 -0.212 RESID 145 (L): CA 56.323 56.323 57.227 -0.904 RESID 145 (L): CB 39.573 39.573 42.110 -2.537 RESID 145 (L): H 7.758 7.758 7.888 -0.130 RESID 146 (L): N 116.372 116.372 118.713 -2.341 RESID 146 (L): HA 3.876 3.876 3.965 -0.089 RESID 146 (L): CA 53.243 53.243 55.483 -2.240 RESID 146 (L): CB 38.897 38.897 40.630 -1.733 RESID 146 (L): H 7.242 7.242 7.563 -0.321 RESID 147 (K): N 120.054 120.054 118.209 1.845 RESID 147 (K): HA 4.312 4.312 4.574 -0.262 RESID 147 (K): CA 54.623 54.623 55.432 -0.809 RESID 147 (K): CB 30.260 30.260 33.586 -3.326 RESID 147 (K): H 7.185 7.185 8.112 -0.927 RESID 148 (N): N 119.498 119.498 117.661 1.837 RESID 148 (N): HA 4.962 4.962 4.919 0.043 RESID 148 (N): CA 49.774 49.774 52.022 -2.248 RESID 148 (N): CB 39.486 39.486 40.328 -0.842 RESID 148 (N): H 7.698 7.698 7.708 -0.010 RESID 149 (E): N 122.834 122.834 118.073 4.761 RESID 149 (E): HA 4.601 4.601 4.244 0.357 RESID 149 (E): CA 52.219 52.219 54.629 -2.410 RESID 149 (E): CB 26.810 26.810 29.164 -2.354 RESID 149 (E): H 8.767 8.767 8.665 0.102 RESID 150 (P): HA 3.608 3.608 2.144 1.464 RESID 150 (P): CA 63.242 63.242 64.385 -1.143 RESID 150 (P): CB 28.095 28.095 30.965 -2.870 RESID 151 (S): N 112.839 112.839 110.900 1.939 RESID 151 (S): HA 3.835 3.835 4.276 -0.441 RESID 151 (S): CA 59.270 59.270 57.919 1.351 RESID 151 (S): CB 59.451 59.451 62.640 -3.189 RESID 151 (S): H 8.519 8.519 7.943 0.576 RESID 152 (K): N 126.710 126.710 122.819 3.891 RESID 152 (K): HA 4.248 4.248 3.999 0.249 RESID 152 (K): CA 55.765 55.765 59.317 -3.552 RESID 152 (K): CB 30.257 30.257 32.457 -2.200 RESID 152 (K): H 7.006 7.006 7.462 -0.456 RESID 153 (Y): N 123.239 123.239 116.693 6.546 RESID 153 (Y): HA 4.258 4.258 4.490 -0.232 RESID 153 (Y): CA 59.309 59.309 58.303 1.006 RESID 153 (Y): CB 36.334 36.334 37.760 -1.426 RESID 153 (Y): H 8.058 8.058 7.917 0.141 RESID 154 (I): N 120.253 120.253 120.893 -0.640 RESID 154 (I): HA 3.373 3.373 3.205 0.168 RESID 154 (I): CA 63.114 63.114 64.737 -1.623 RESID 154 (I): CB 35.948 35.948 37.061 -1.113 RESID 154 (I): H 8.193 8.193 7.667 0.526 RESID 155 (S): N 117.178 117.178 114.488 2.690 RESID 155 (S): HA 4.091 4.091 4.071 0.020 RESID 155 (S): CA 59.961 59.961 61.385 -1.424 RESID 155 (S): CB 60.148 60.148 62.858 -2.710 RESID 155 (S): H 8.020 8.020 7.817 0.203 RESID 156 (D): N 125.479 125.479 121.850 3.629 RESID 156 (D): HA 4.427 4.427 4.380 0.047 RESID 156 (D): CA 54.760 54.760 56.794 -2.034 RESID 156 (D): CB 37.873 37.873 40.859 -2.986 RESID 156 (D): H 8.638 8.638 7.692 0.946 RESID 157 (R): N 121.542 121.542 118.876 2.666 RESID 157 (R): HA 4.111 4.111 3.987 0.124 RESID 157 (R): CA 55.928 55.928 58.969 -3.041 RESID 157 (R): CB 27.816 27.816 29.690 -1.874 RESID 157 (R): H 7.888 7.888 7.613 0.275 RESID 158 (L): N 124.257 124.257 118.878 5.379 RESID 158 (L): HA 4.271 4.271 4.342 -0.071 RESID 158 (L): CA 55.213 55.213 57.553 -2.340 RESID 158 (L): CB 38.945 38.945 41.681 -2.736 RESID 158 (L): H 8.442 8.442 7.581 0.861 RESID 159 (A): N 124.146 124.146 121.098 3.048 RESID 159 (A): HA 4.332 4.332 4.033 0.299 RESID 159 (A): CA 51.432 51.432 54.571 -3.139 RESID 159 (A): CB 15.907 15.907 18.288 -2.381 RESID 159 (A): H 8.086 8.086 7.426 0.660 RESID 160 (N): N 118.093 118.093 115.419 2.674 RESID 160 (N): HA 4.992 4.992 4.595 0.397 RESID 160 (N): CA 50.577 50.577 54.219 -3.642 RESID 160 (N): CB 37.733 37.733 39.495 -1.762 RESID 160 (N): H 7.445 7.445 7.966 -0.521 RESID 161 (G): N 108.365 108.365 105.194 3.171 RESID 161 (G): CA 43.646 43.646 44.593 -0.947 RESID 161 (G): H 7.743 7.743 7.270 0.473 RESID 162 (A): N 123.928 123.928 123.021 0.907 RESID 162 (A): HA 4.873 4.873 4.817 0.056 RESID 162 (A): CA 49.526 49.526 51.834 -2.308 RESID 162 (A): CB 18.060 18.060 20.183 -2.123 RESID 162 (A): H 8.035 8.035 7.741 0.294 RESID 163 (T): N 113.286 113.286 112.969 0.317 RESID 163 (T): HA 4.703 4.703 4.660 0.043 RESID 163 (T): CA 57.791 57.791 61.013 -3.222 RESID 163 (T): CB 68.974 68.974 71.285 -2.311 RESID 163 (T): H 8.451 8.451 8.297 0.154 RESID 164 (E): N 125.905 125.905 119.577 6.328 RESID 164 (E): HA 5.060 5.060 4.916 0.144 RESID 164 (E): CA 53.585 53.585 54.307 -0.722 RESID 164 (E): CB 29.211 29.211 32.880 -3.669 RESID 164 (E): H 8.716 8.716 8.395 0.321 N HA C CA CB H RESID 3 (A): 5.011 -0.134 ----- -1.570 -3.552 0.246 RESID 4 (T): 2.992 -0.154 ----- -2.409 -2.435 0.010 RESID 5 (K): 5.316 -0.214 ----- -1.561 -3.261 -0.330 RESID 6 (T): 5.162 -0.160 ----- -2.566 -2.273 -0.044 RESID 7 (E): 5.572 -0.192 ----- -1.185 -2.846 -0.356 RESID 8 (K): 3.152 ----- ----- -1.550 -2.809 0.026 RESID 9 (D): 2.852 -0.454 ----- -1.963 -2.720 -0.135 RESID 10 (T): 4.113 -0.280 ----- -1.862 -3.258 0.026 RESID 11 (L): 2.926 -0.027 ----- -1.566 -2.864 -0.428 RESID 12 (Q): 3.506 -0.110 ----- -1.778 -2.518 -0.248 RESID 13 (S): 3.750 -0.354 ----- -2.103 -2.966 -0.164 RESID 14 (A): 5.656 -0.738 ----- -1.327 -3.036 -0.560 RESID 15 (L): 7.938 -0.210 ----- -2.459 -2.402 -0.126 RESID 16 (P): ----- -0.204 ----- -2.145 -3.615 ----- RESID 17 (V): 3.796 -0.320 ----- -1.337 -3.666 -0.172 RESID 18 (I): 3.730 -0.329 ----- -2.357 -4.168 -0.340 RESID 19 (E): 3.456 -0.328 ----- -1.230 -3.681 0.141 RESID 20 (N): 2.682 -0.054 ----- -2.836 -2.547 -0.140 RESID 21 (A): 0.741 -0.126 ----- -0.873 -3.830 0.093 RESID 22 (E): 1.866 0.044 ----- -2.749 -1.946 0.008 RESID 23 (K): 0.081 -0.165 ----- -0.770 -4.465 0.059 RESID 24 (N): 1.535 0.175 ----- -2.913 -2.137 -0.083 RESID 25 (T): 3.442 0.113 ----- -2.797 -1.869 -0.612 RESID 26 (V): -0.776 -0.226 ----- -1.739 -3.231 -0.279 RESID 27 (V): 6.354 -0.537 ----- -0.823 -2.699 -0.155 RESID 28 (T): 8.006 1.034 ----- -2.494 -1.877 0.173 RESID 29 (K): 2.536 0.300 ----- -3.136 -1.239 0.672 RESID 30 (T): 1.716 0.514 ----- -2.515 -2.532 -0.400 RESID 31 (L): -0.058 0.365 ----- -3.557 0.865 0.516 RESID 32 (V): 0.784 0.338 ----- -2.501 -1.240 0.670 RESID 33 (L): 4.025 0.129 ----- -2.218 -4.675 0.676 RESID 34 (P): ----- 0.039 ----- -2.065 -2.308 ----- RESID 35 (K): 8.154 -0.076 ----- -1.518 -2.510 0.277 RESID 36 (S): 8.009 0.042 ----- -1.846 -3.858 0.762 RESID 37 (D): 5.350 0.008 ----- -1.857 -3.132 0.283 RESID 38 (D): 1.031 -0.224 ----- -2.120 -3.098 0.404 RESID 39 (G): 1.317 ----- ----- -2.792 ----- 0.156 RESID 40 (S): 3.850 -0.034 ----- -0.989 -2.202 0.719 RESID 41 (Q): -3.789 0.252 ----- -0.752 -2.823 0.104 RESID 42 (Q): 13.159 0.916 ----- -2.872 -1.653 0.591 RESID 43 (T): 8.220 0.256 ----- -2.328 -3.679 0.824 RESID 44 (Q): 5.613 0.618 ----- -3.598 -3.884 0.942 RESID 45 (T): 1.864 0.338 ----- -3.086 -2.370 1.007 RESID 46 (I): 6.992 0.090 ----- -2.016 0.060 0.568 RESID 47 (T): 0.608 1.300 ----- -4.078 -1.381 0.272 RESID 48 (Y): 5.259 -0.290 ----- -1.755 -2.851 1.355 RESID 49 (K): 1.157 -0.244 ----- -2.942 -2.212 -0.011 RESID 50 (D): 1.636 -0.013 ----- -2.902 -2.826 0.350 RESID 51 (K): 5.921 0.140 ----- -1.450 -3.579 0.278 RESID 52 (T): 2.585 0.062 ----- -1.870 -2.252 0.552 RESID 53 (F): 2.447 -0.291 ----- -1.634 0.830 0.309 RESID 54 (L): 0.676 0.461 ----- -2.402 -2.490 0.636 RESID 55 (S): 6.250 0.366 ----- -2.206 -2.591 0.887 RESID 56 (L): 3.252 0.161 ----- -2.584 -1.445 -0.385 RESID 57 (A): 5.394 0.102 ----- -2.075 -3.861 0.285 RESID 58 (I): 6.424 0.091 ----- -2.849 -3.016 0.573 RESID 59 (Q): 4.984 0.825 ----- -3.642 -0.844 0.492 RESID 60 (Q): 13.694 0.523 ----- -3.257 -4.035 1.163 RESID 61 (K): 7.362 0.251 ----- -2.831 -3.573 0.254 RESID 62 (R): 2.785 -0.138 ----- -2.461 -1.887 0.961 RESID 63 (P): ----- 0.090 ----- -2.905 -2.480 ----- RESID 64 (V): 5.814 -0.346 ----- -1.123 -2.634 -0.408 RESID 65 (S): 8.737 -0.245 ----- -2.341 -3.505 -0.006 RESID 66 (D): 1.786 0.006 ----- -1.634 -2.737 0.065 RESID 67 (E): 2.497 0.169 ----- -1.688 -2.678 0.142 RESID 68 (L): 7.984 -0.112 ----- -1.093 -2.375 -0.217 RESID 69 (K): 3.170 -0.037 ----- -2.252 -1.974 1.156 RESID 70 (T): 0.743 0.197 ----- -3.540 -2.442 0.107 RESID 71 (Y): 4.920 -0.116 ----- -1.620 -1.792 -0.269 RESID 72 (I): 4.427 -0.093 ----- -2.591 -1.643 1.284 RESID 73 (D): 5.446 -0.006 ----- -2.072 -2.864 0.689 RESID 74 (Q): -0.289 0.192 ----- -3.124 -1.494 -0.779 RESID 75 (H): 2.920 -0.044 ----- -2.710 -4.691 0.316 RESID 76 (G): 6.504 ----- ----- -3.029 ----- 1.444 RESID 77 (V): 2.996 -0.215 ----- -0.360 -2.060 0.169 RESID 78 (E): 5.128 0.138 ----- -1.792 -2.824 0.050 RESID 79 (E): 3.616 0.085 ----- -2.864 -1.922 0.654 RESID 80 (T): 3.496 0.260 ----- -1.458 -4.234 -0.704 RESID 81 (Q): 3.992 0.155 ----- -2.271 -2.490 1.117 RESID 82 (K): 0.781 0.239 ----- -1.996 -1.781 -0.111 RESID 83 (A): 3.153 0.357 ----- -2.456 -2.703 -0.334 RESID 84 (L): 3.918 0.180 ----- -2.834 -2.217 0.789 RESID 85 (L): 4.244 0.292 ----- -2.442 -1.776 0.190 RESID 86 (E): 4.495 0.126 ----- -2.342 -2.824 -0.189 RESID 87 (A): 2.155 -0.021 ----- -2.449 -2.807 0.236 RESID 88 (E): 3.556 0.007 ----- -1.902 -1.056 -0.084 RESID 89 (E): 1.879 -0.116 ----- -2.504 -1.815 -0.085 RESID 90 (K): 1.125 0.005 ----- -2.375 -1.942 -0.126 RESID 91 (D): 1.665 0.051 ----- -2.123 -2.221 -0.163 RESID 92 (K): 2.662 0.143 ----- -2.418 -1.984 0.369 RESID 93 (S): 3.348 -0.088 ----- -1.094 -3.171 0.537 RESID 94 (I): 6.926 -0.185 ----- -1.871 -3.893 -0.005 RESID 95 (I): 1.856 0.076 ----- -3.585 -1.656 -0.066 RESID 96 (E): -0.937 0.007 ----- -2.522 -2.209 -0.728 RESID 97 (A): 3.544 -0.288 ----- -1.296 -3.452 -0.019 RESID 98 (R): -2.618 -0.027 ----- -1.851 -1.743 0.059 RESID 99 (K): 3.138 0.172 ----- -2.738 -1.910 -0.297 RESID 100 (L): 5.059 0.023 ----- -2.355 -3.398 0.281 RESID 101 (A): 8.268 -0.220 ----- -1.775 -3.898 -0.567 RESID 102 (G): 4.316 ----- ----- -1.572 ----- 0.457 RESID 103 (F): 1.928 -0.269 ----- -2.470 -2.372 -0.255 RESID 104 (K): 6.330 -0.064 ----- -1.257 -2.762 -1.119 RESID 105 (L): 4.283 -0.014 ----- -2.335 -1.604 0.313 RESID 106 (E): 5.448 0.185 ----- -2.784 -1.931 0.377 RESID 107 (T): 11.394 0.082 ----- -0.980 -4.164 1.081 RESID 108 (K): 5.810 0.167 ----- -2.549 -1.407 0.368 RESID 109 (L): 4.975 0.164 ----- -2.418 -3.356 0.266 RESID 110 (L): 0.990 0.005 ----- -3.005 -1.990 -0.526 RESID 111 (S): 3.391 -0.068 ----- -3.897 -3.417 0.594 RESID 112 (A): -5.633 0.092 ----- -3.089 -1.957 -0.064 RESID 113 (T): -0.460 0.165 ----- -3.135 -1.485 0.302 RESID 114 (E): 5.671 -0.125 ----- -1.713 -1.642 -0.373 RESID 115 (L): 10.158 -0.073 ----- -1.965 -1.783 0.326 RESID 116 (Q): 6.521 0.683 ----- -2.593 -0.929 0.677 RESID 117 (T): 4.936 -0.037 ----- -1.700 -3.441 0.810 RESID 118 (T): 9.604 0.574 ----- -2.672 -3.780 1.020 RESID 119 (T): 5.570 0.204 ----- -3.558 -2.043 0.146 RESID 120 (S): 3.062 0.149 ----- -1.714 -2.027 0.213 RESID 121 (F): 1.311 -0.120 ----- -3.253 -3.276 -0.498 RESID 122 (D): 3.324 -0.257 ----- -3.175 -3.924 0.072 RESID 123 (F): 1.235 0.303 ----- -2.302 -3.156 -0.091 RESID 124 (Q): 3.271 0.162 ----- -2.064 -2.170 0.367 RESID 125 (V): 2.549 0.033 ----- -2.725 -1.088 -0.747 RESID 126 (L): 1.643 0.182 ----- -2.613 -0.916 0.236 RESID 127 (D): 1.533 0.188 ----- -4.157 -1.434 0.459 RESID 128 (V): 6.026 -0.072 ----- -2.254 -2.527 0.548 RESID 129 (K): 5.341 -0.167 ----- -2.250 -2.594 -0.192 RESID 130 (K): 3.621 -0.081 ----- -1.661 -1.997 -0.101 RESID 131 (A): 0.783 -0.126 ----- -2.411 -1.794 0.241 RESID 132 (S): -0.291 -0.240 ----- -0.691 -2.162 0.425 RESID 133 (Q): 1.313 -0.140 ----- -2.345 -1.479 -0.526 RESID 134 (L): 3.226 -0.239 ----- -0.781 -6.099 -0.005 RESID 135 (E): 5.162 -0.206 ----- -1.927 -2.309 -0.099 RESID 136 (H): -0.995 -0.006 ----- -2.070 -1.462 0.821 RESID 137 (L): -1.521 -0.051 ----- -2.653 -2.603 -0.597 RESID 138 (K): 3.474 0.145 ----- -1.448 -2.083 0.335 RESID 139 (N): 2.578 0.021 ----- -2.069 -3.428 0.081 RESID 140 (I): 1.246 -0.284 ----- -1.165 -3.826 -0.128 RESID 141 (G): -2.572 ----- ----- 0.273 ----- -0.909 RESID 142 (L): -1.157 -0.247 ----- -2.468 -1.058 0.946 RESID 143 (E): -0.101 -0.171 ----- -1.774 -2.739 0.749 RESID 144 (N): 2.091 -0.192 ----- -1.764 -2.612 -0.167 RESID 145 (L): 4.076 -0.212 ----- -0.904 -2.537 -0.130 RESID 146 (L): -2.341 -0.089 ----- -2.240 -1.733 -0.321 RESID 147 (K): 1.845 -0.262 ----- -0.809 -3.326 -0.927 RESID 148 (N): 1.837 0.043 ----- -2.248 -0.842 -0.010 RESID 149 (E): 4.761 0.357 ----- -2.410 -2.354 0.102 RESID 150 (P): ----- 1.464 ----- -1.143 -2.870 ----- RESID 151 (S): 1.939 -0.441 ----- 1.351 -3.189 0.576 RESID 152 (K): 3.891 0.249 ----- -3.552 -2.200 -0.456 RESID 153 (Y): 6.546 -0.232 ----- 1.006 -1.426 0.141 RESID 154 (I): -0.640 0.168 ----- -1.623 -1.113 0.526 RESID 155 (S): 2.690 0.020 ----- -1.424 -2.710 0.203 RESID 156 (D): 3.629 0.047 ----- -2.034 -2.986 0.946 RESID 157 (R): 2.666 0.124 ----- -3.041 -1.874 0.275 RESID 158 (L): 5.379 -0.071 ----- -2.340 -2.736 0.861 RESID 159 (A): 3.048 0.299 ----- -3.139 -2.381 0.660 RESID 160 (N): 2.674 0.397 ----- -3.642 -1.762 -0.521 RESID 161 (G): 3.171 ----- ----- -0.947 ----- 0.473 RESID 162 (A): 0.907 0.056 ----- -2.308 -2.123 0.294 RESID 163 (T): 0.317 0.043 ----- -3.222 -2.311 0.154 RESID 164 (E): 6.328 0.144 ----- -0.722 -3.669 0.321 DATA CS_STAT_INFO N RMS: 4.539 ppm Count: 158 Average Difference: -3.470 +/- 2.935 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 157 Average Difference: -0.037 +/- 0.305 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: 2.313 ppm Count: 163 Average Difference: 2.146 +/- 0.866 ppm DATA CS_STAT_INFO CB RMS: 2.698 ppm Count: 158 Average Difference: 2.510 +/- 0.992 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 158 Average Difference: -0.170 +/- 0.493 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.675 4.675 4.631 0.044 RESID 2 (P): CA 60.808 60.808 62.950 -2.142 RESID 2 (P): CB 30.070 30.070 32.698 -2.628 RESID 3 (A): N 126.741 126.741 124.070 2.671 RESID 3 (A): HA 4.494 4.494 4.642 -0.148 RESID 3 (A): CA 50.202 50.202 51.998 -1.796 RESID 3 (A): CB 16.818 16.818 20.722 -3.904 RESID 3 (A): H 8.440 8.440 8.356 0.084 RESID 4 (T): N 116.015 116.015 114.198 1.817 RESID 4 (T): HA 4.393 4.393 4.700 -0.307 RESID 4 (T): CA 59.148 59.148 61.654 -2.506 RESID 4 (T): CB 67.580 67.580 69.656 -2.076 RESID 4 (T): H 8.050 8.050 8.370 -0.320 RESID 5 (K): N 126.350 126.350 122.523 3.827 RESID 5 (K): HA 4.505 4.505 4.630 -0.125 RESID 5 (K): CA 53.917 53.917 56.488 -2.571 RESID 5 (K): CB 30.684 30.684 32.983 -2.299 RESID 5 (K): H 8.332 8.332 8.345 -0.013 RESID 6 (T): N 118.124 118.124 115.529 2.595 RESID 6 (T): HA 4.440 4.440 4.256 0.184 RESID 6 (T): CA 59.282 59.282 62.552 -3.270 RESID 6 (T): CB 67.685 67.685 68.014 -0.329 RESID 6 (T): H 8.283 8.283 8.274 0.009 RESID 7 (E): N 125.934 125.934 125.572 0.362 RESID 7 (E): HA 4.344 4.344 4.537 -0.193 RESID 7 (E): CA 54.181 54.181 56.416 -2.235 RESID 7 (E): CB 27.816 27.816 31.683 -3.867 RESID 7 (E): H 8.487 8.487 8.307 0.180 RESID 8 (K): N 123.945 123.945 122.579 1.366 RESID 8 (K): CA 53.935 53.935 56.323 -2.388 RESID 8 (K): CB 30.565 30.565 33.781 -3.216 RESID 8 (K): H 8.278 8.278 8.380 -0.102 RESID 9 (D): N 123.624 123.624 121.620 2.004 RESID 9 (D): HA 4.339 4.339 5.142 -0.803 RESID 9 (D): CA 52.123 52.123 53.892 -1.769 RESID 9 (D): CB 38.933 38.933 43.570 -4.637 RESID 9 (D): H 8.277 8.277 8.720 -0.443 RESID 10 (T): N 116.812 116.812 116.762 0.050 RESID 10 (T): HA 4.349 4.349 4.423 -0.074 RESID 10 (T): CA 59.634 59.634 62.779 -3.145 RESID 10 (T): CB 67.254 67.254 69.209 -1.955 RESID 10 (T): H 8.049 8.049 8.330 -0.281 RESID 11 (L): N 126.610 126.610 123.835 2.775 RESID 11 (L): HA 4.392 4.392 4.847 -0.455 RESID 11 (L): CA 53.078 53.078 55.785 -2.707 RESID 11 (L): CB 39.633 39.633 43.016 -3.383 RESID 11 (L): H 8.191 8.191 8.525 -0.334 RESID 12 (Q): N 123.274 123.274 123.804 -0.530 RESID 12 (Q): HA 4.382 4.382 4.634 -0.252 RESID 12 (Q): CA 53.574 53.574 55.859 -2.285 RESID 12 (Q): CB 26.803 26.803 30.395 -3.592 RESID 12 (Q): H 8.280 8.280 8.395 -0.115 RESID 13 (S): N 119.027 119.027 118.034 0.993 RESID 13 (S): HA 4.471 4.471 4.876 -0.405 RESID 13 (S): CA 55.869 55.869 58.878 -3.009 RESID 13 (S): CB 61.424 61.424 63.304 -1.880 RESID 13 (S): H 8.178 8.178 8.492 -0.314 RESID 14 (A): N 128.314 128.314 127.101 1.213 RESID 14 (A): HA 4.434 4.434 4.872 -0.438 RESID 14 (A): CA 49.696 49.696 52.092 -2.396 RESID 14 (A): CB 17.081 17.081 20.969 -3.888 RESID 14 (A): H 8.195 8.195 8.400 -0.205 RESID 15 (L): N 125.175 125.175 121.794 3.381 RESID 15 (L): HA 4.640 4.640 4.919 -0.279 RESID 15 (L): CA 50.604 50.604 53.463 -2.859 RESID 15 (L): CB 39.467 39.467 44.093 -4.626 RESID 15 (L): H 8.050 8.050 8.761 -0.711 RESID 16 (P): HA 4.504 4.504 4.802 -0.298 RESID 16 (P): CA 60.631 60.631 62.915 -2.284 RESID 16 (P): CB 29.658 29.658 32.878 -3.220 RESID 17 (V): N 123.223 123.223 120.643 2.580 RESID 17 (V): HA 4.134 4.134 4.499 -0.365 RESID 17 (V): CA 59.827 59.827 62.014 -2.187 RESID 17 (V): CB 30.377 30.377 34.058 -3.681 RESID 17 (V): H 8.134 8.134 8.548 -0.414 RESID 18 (I): N 127.777 127.777 121.889 5.888 RESID 18 (I): HA 4.243 4.243 4.983 -0.740 RESID 18 (I): CA 58.322 58.322 60.467 -2.145 RESID 18 (I): CB 36.254 36.254 41.248 -4.994 RESID 18 (I): H 8.187 8.187 8.494 -0.307 RESID 19 (E): N 128.148 128.148 122.195 5.953 RESID 19 (E): HA 4.337 4.337 4.778 -0.441 RESID 19 (E): CA 54.091 54.091 55.766 -1.675 RESID 19 (E): CB 28.176 28.176 32.424 -4.248 RESID 19 (E): H 8.475 8.475 9.115 -0.640 RESID 20 (N): N 122.788 122.788 120.814 1.974 RESID 20 (N): HA 4.695 4.695 5.007 -0.312 RESID 20 (N): CA 50.822 50.822 52.849 -2.027 RESID 20 (N): CB 36.366 36.366 40.226 -3.860 RESID 20 (N): H 8.477 8.477 8.434 0.043 RESID 21 (A): N 127.253 127.253 125.151 2.102 RESID 21 (A): HA 4.321 4.321 4.549 -0.228 RESID 21 (A): CA 50.688 50.688 52.363 -1.675 RESID 21 (A): CB 16.913 16.913 20.467 -3.554 RESID 21 (A): H 8.325 8.325 8.427 -0.102 RESID 22 (E): N 122.044 122.044 122.774 -0.730 RESID 22 (E): HA 4.293 4.293 4.447 -0.154 RESID 22 (E): CA 54.583 54.583 56.616 -2.033 RESID 22 (E): CB 27.285 27.285 30.259 -2.974 RESID 22 (E): H 8.415 8.415 8.518 -0.103 RESID 23 (K): N 123.622 123.622 121.479 2.143 RESID 23 (K): HA 4.325 4.325 4.574 -0.249 RESID 23 (K): CA 54.496 54.496 55.833 -1.337 RESID 23 (K): CB 30.653 30.653 34.335 -3.682 RESID 23 (K): H 8.127 8.127 8.393 -0.266 RESID 24 (N): N 120.652 120.652 121.983 -1.331 RESID 24 (N): HA 4.841 4.841 4.699 0.142 RESID 24 (N): CA 50.663 50.663 53.999 -3.336 RESID 24 (N): CB 36.775 36.775 39.139 -2.364 RESID 24 (N): H 8.424 8.424 8.613 -0.189 RESID 25 (T): N 117.102 117.102 114.251 2.851 RESID 25 (T): HA 4.367 4.367 4.546 -0.179 RESID 25 (T): CA 59.500 59.500 61.841 -2.341 RESID 25 (T): CB 67.610 67.610 70.833 -3.223 RESID 25 (T): H 7.852 7.852 8.611 -0.759 RESID 26 (V): N 126.491 126.491 125.770 0.721 RESID 26 (V): HA 4.167 4.167 4.700 -0.533 RESID 26 (V): CA 60.193 60.193 60.028 0.165 RESID 26 (V): CB 29.605 29.605 34.250 -4.645 RESID 26 (V): H 8.080 8.080 8.219 -0.139 RESID 27 (V): N 132.992 132.992 125.685 7.307 RESID 27 (V): HA 4.081 4.081 4.582 -0.501 RESID 27 (V): CA 58.984 58.984 59.581 -0.597 RESID 27 (V): CB 31.540 31.540 33.896 -2.356 RESID 27 (V): H 8.830 8.830 8.806 0.024 RESID 28 (T): N 123.576 123.576 116.431 7.145 RESID 28 (T): HA 5.553 5.553 4.750 0.803 RESID 28 (T): CA 58.738 58.738 61.205 -2.467 RESID 28 (T): CB 68.443 68.443 70.025 -1.582 RESID 28 (T): H 8.165 8.165 8.057 0.108 RESID 29 (K): N 129.099 129.099 126.847 2.252 RESID 29 (K): HA 4.942 4.942 4.613 0.329 RESID 29 (K): CA 51.779 51.779 55.257 -3.478 RESID 29 (K): CB 35.096 35.096 35.191 -0.095 RESID 29 (K): H 9.273 9.273 8.803 0.470 RESID 30 (T): N 123.510 123.510 118.080 5.430 RESID 30 (T): HA 5.428 5.428 4.642 0.786 RESID 30 (T): CA 59.784 59.784 62.099 -2.315 RESID 30 (T): CB 67.818 67.818 69.433 -1.615 RESID 30 (T): H 8.993 8.993 8.432 0.561 RESID 31 (L): N 128.293 128.293 129.141 -0.848 RESID 31 (L): HA 5.220 5.220 4.653 0.567 RESID 31 (L): CA 50.055 50.055 53.994 -3.939 RESID 31 (L): CB 43.399 43.399 42.278 1.121 RESID 31 (L): H 9.557 9.557 9.097 0.460 RESID 32 (V): N 126.919 126.919 126.472 0.447 RESID 32 (V): HA 4.451 4.451 4.031 0.420 RESID 32 (V): CA 59.664 59.664 61.977 -2.313 RESID 32 (V): CB 29.449 29.449 29.503 -0.054 RESID 32 (V): H 9.364 9.364 8.428 0.936 RESID 33 (L): N 133.503 133.503 129.110 4.393 RESID 33 (L): HA 4.556 4.556 4.430 0.126 RESID 33 (L): CA 52.004 52.004 54.074 -2.070 RESID 33 (L): CB 36.847 36.847 41.247 -4.400 RESID 33 (L): H 8.587 8.587 7.718 0.869 RESID 34 (P): HA 4.481 4.481 4.476 0.005 RESID 34 (P): CA 60.445 60.445 62.172 -1.726 RESID 34 (P): CB 29.565 29.565 32.139 -2.574 RESID 35 (K): N 127.420 127.420 117.735 9.685 RESID 35 (K): HA 4.366 4.366 4.566 -0.200 RESID 35 (K): CA 55.119 55.119 56.075 -0.956 RESID 35 (K): CB 30.594 30.594 32.561 -1.967 RESID 35 (K): H 8.666 8.666 8.287 0.379 RESID 36 (S): N 122.222 122.222 116.237 5.985 RESID 36 (S): HA 4.753 4.753 4.504 0.249 RESID 36 (S): CA 55.328 55.328 58.607 -3.279 RESID 36 (S): CB 61.728 61.728 64.416 -2.688 RESID 36 (S): H 8.771 8.771 8.596 0.175 RESID 37 (D): N 126.346 126.346 120.593 5.753 RESID 37 (D): HA 4.454 4.454 4.478 -0.024 RESID 37 (D): CA 54.616 54.616 55.920 -1.304 RESID 37 (D): CB 37.985 37.985 40.833 -2.848 RESID 37 (D): H 8.859 8.859 8.793 0.066 RESID 38 (D): N 119.171 119.171 117.415 1.756 RESID 38 (D): HA 4.615 4.615 4.736 -0.121 RESID 38 (D): CA 50.788 50.788 53.764 -2.976 RESID 38 (D): CB 37.635 37.635 41.397 -3.762 RESID 38 (D): H 7.944 7.944 7.930 0.014 RESID 39 (G): N 110.352 110.352 109.770 0.582 RESID 39 (G): CA 42.761 42.761 45.473 -2.712 RESID 39 (G): H 8.145 8.145 8.031 0.114 RESID 40 (S): N 120.090 120.090 115.484 4.606 RESID 40 (S): HA 4.877 4.877 4.958 -0.081 RESID 40 (S): CA 56.525 56.525 57.558 -1.033 RESID 40 (S): CB 62.245 62.245 65.635 -3.390 RESID 40 (S): H 8.344 8.344 7.513 0.831 RESID 41 (Q): N 122.551 122.551 120.084 2.467 RESID 41 (Q): HA 4.927 4.927 4.789 0.138 RESID 41 (Q): CA 53.414 53.414 55.209 -1.796 RESID 41 (Q): CB 30.314 30.314 33.143 -2.829 RESID 41 (Q): H 8.627 8.627 8.908 -0.281 RESID 42 (Q): N 131.724 131.724 119.157 12.567 RESID 42 (Q): HA 5.611 5.611 5.306 0.305 RESID 42 (Q): CA 52.072 52.072 54.148 -2.076 RESID 42 (Q): CB 30.319 30.319 32.412 -2.093 RESID 42 (Q): H 9.189 9.189 8.434 0.754 RESID 43 (T): N 122.202 122.202 114.999 7.203 RESID 43 (T): HA 5.380 5.380 5.033 0.347 RESID 43 (T): CA 58.863 58.863 60.947 -2.084 RESID 43 (T): CB 68.893 68.893 71.599 -2.706 RESID 43 (T): H 9.139 9.139 8.542 0.597 RESID 44 (Q): N 127.190 127.190 123.162 4.028 RESID 44 (Q): HA 5.634 5.634 5.175 0.459 RESID 44 (Q): CA 51.668 51.668 54.687 -3.019 RESID 44 (Q): CB 28.910 28.910 31.533 -2.623 RESID 44 (Q): H 9.760 9.760 8.904 0.856 RESID 45 (T): N 123.479 123.479 121.935 1.544 RESID 45 (T): HA 5.421 5.421 4.761 0.660 RESID 45 (T): CA 60.071 60.071 63.895 -3.824 RESID 45 (T): CB 67.541 67.541 69.703 -2.162 RESID 45 (T): H 9.518 9.518 9.122 0.396 RESID 46 (I): N 133.908 133.908 127.517 6.391 RESID 46 (I): HA 5.003 5.003 4.755 0.248 RESID 46 (I): CA 58.471 58.471 60.472 -2.001 RESID 46 (I): CB 39.945 39.945 39.627 0.318 RESID 46 (I): H 9.830 9.830 8.988 0.842 RESID 47 (T): N 124.701 124.701 124.725 -0.024 RESID 47 (T): HA 6.048 6.048 4.970 1.078 RESID 47 (T): CA 58.551 58.551 62.271 -3.720 RESID 47 (T): CB 67.819 67.819 68.961 -1.142 RESID 47 (T): H 8.843 8.843 8.542 0.301 RESID 48 (Y): N 127.369 127.369 122.152 5.217 RESID 48 (Y): HA 5.278 5.278 4.916 0.362 RESID 48 (Y): CA 53.729 53.729 56.692 -2.963 RESID 48 (Y): CB 39.432 39.432 41.178 -1.746 RESID 48 (Y): H 9.638 9.638 8.207 1.431 RESID 49 (K): N 122.138 122.138 117.963 4.175 RESID 49 (K): HA 4.656 4.656 4.693 -0.037 RESID 49 (K): CA 52.972 52.972 55.979 -3.007 RESID 49 (K): CB 33.603 33.603 34.815 -1.212 RESID 49 (K): H 8.560 8.560 8.880 -0.320 RESID 50 (D): N 130.208 130.208 120.189 10.019 RESID 50 (D): HA 4.304 4.304 4.808 -0.504 RESID 50 (D): CA 54.760 54.760 54.996 -0.236 RESID 50 (D): CB 37.339 37.339 42.850 -5.511 RESID 50 (D): H 9.597 9.597 8.481 1.116 RESID 51 (K): N 124.586 124.586 119.644 4.942 RESID 51 (K): HA 4.531 4.531 4.503 0.028 RESID 51 (K): CA 53.734 53.734 56.298 -2.564 RESID 51 (K): CB 30.395 30.395 34.866 -4.471 RESID 51 (K): H 8.450 8.450 8.241 0.209 RESID 52 (T): N 120.044 120.044 113.728 6.316 RESID 52 (T): HA 4.717 4.717 4.518 0.199 RESID 52 (T): CA 59.313 59.313 60.365 -1.052 RESID 52 (T): CB 68.815 68.815 70.218 -1.403 RESID 52 (T): H 8.658 8.658 7.680 0.978 RESID 53 (F): N 128.987 128.987 122.505 6.482 RESID 53 (F): HA 4.283 4.283 4.680 -0.397 RESID 53 (F): CA 57.989 57.989 58.636 -0.647 RESID 53 (F): CB 38.311 38.311 38.376 -0.065 RESID 53 (F): H 9.218 9.218 8.740 0.478 RESID 54 (L): N 124.874 124.874 125.369 -0.495 RESID 54 (L): HA 4.929 4.929 4.435 0.494 RESID 54 (L): CA 54.241 54.241 57.364 -3.123 RESID 54 (L): CB 40.517 40.517 42.737 -2.220 RESID 54 (L): H 9.391 9.391 8.362 1.029 RESID 55 (S): N 115.516 115.516 110.496 5.020 RESID 55 (S): HA 5.194 5.194 4.777 0.417 RESID 55 (S): CA 55.818 55.818 57.795 -1.977 RESID 55 (S): CB 63.474 63.474 66.276 -2.802 RESID 55 (S): H 8.736 8.736 7.619 1.117 RESID 56 (L): N 124.352 124.352 126.929 -2.577 RESID 56 (L): HA 5.543 5.543 5.215 0.328 RESID 56 (L): CA 51.637 51.637 53.462 -1.825 RESID 56 (L): CB 45.513 45.513 44.795 0.718 RESID 56 (L): H 8.328 8.328 8.467 -0.139 RESID 57 (A): N 131.450 131.450 130.495 0.955 RESID 57 (A): HA 5.505 5.505 5.066 0.439 RESID 57 (A): CA 48.202 48.202 50.178 -1.976 RESID 57 (A): CB 18.964 18.964 21.017 -2.053 RESID 57 (A): H 9.208 9.208 8.323 0.885 RESID 58 (I): N 126.248 126.248 124.730 1.518 RESID 58 (I): HA 4.784 4.784 4.758 0.026 RESID 58 (I): CA 58.247 58.247 60.160 -1.913 RESID 58 (I): CB 38.045 38.045 39.921 -1.876 RESID 58 (I): H 9.597 9.597 9.097 0.500 RESID 59 (Q): N 132.065 132.065 127.178 4.887 RESID 59 (Q): HA 5.247 5.247 4.563 0.684 RESID 59 (Q): CA 52.164 52.164 55.030 -2.866 RESID 59 (Q): CB 29.661 29.661 29.340 0.321 RESID 59 (Q): H 9.389 9.389 8.857 0.532 RESID 60 (Q): N 130.314 130.314 125.560 4.754 RESID 60 (Q): HA 5.209 5.209 4.964 0.245 RESID 60 (Q): CA 52.021 52.021 54.480 -2.459 RESID 60 (Q): CB 29.476 29.476 32.237 -2.761 RESID 60 (Q): H 9.471 9.471 9.201 0.270 RESID 61 (K): N 131.044 131.044 122.764 8.280 RESID 61 (K): HA 5.415 5.415 5.177 0.238 RESID 61 (K): CA 53.120 53.120 55.784 -2.664 RESID 61 (K): CB 32.417 32.417 36.711 -4.294 RESID 61 (K): H 8.893 8.893 8.987 -0.094 RESID 62 (R): N 125.397 125.397 119.695 5.702 RESID 62 (R): HA 5.003 5.003 5.111 -0.108 RESID 62 (R): CA 51.091 51.091 53.538 -2.447 RESID 62 (R): CB 29.878 29.878 31.488 -1.610 RESID 62 (R): H 9.120 9.120 8.695 0.425 RESID 63 (P): HA 4.975 4.975 4.646 0.329 RESID 63 (P): CA 59.497 59.497 62.874 -3.377 RESID 63 (P): CB 29.884 29.884 32.294 -2.410 RESID 64 (V): N 121.305 121.305 116.920 4.385 RESID 64 (V): HA 4.024 4.024 4.220 -0.196 RESID 64 (V): CA 59.677 59.677 61.798 -2.121 RESID 64 (V): CB 30.365 30.365 32.219 -1.854 RESID 64 (V): H 7.520 7.520 7.994 -0.474 RESID 65 (S): N 123.215 123.215 114.092 9.123 RESID 65 (S): HA 4.521 4.521 4.698 -0.177 RESID 65 (S): CA 54.897 54.897 57.217 -2.320 RESID 65 (S): CB 62.564 62.564 65.965 -3.401 RESID 65 (S): H 8.080 8.080 8.067 0.013 RESID 66 (D): N 123.802 123.802 122.922 0.880 RESID 66 (D): HA 4.429 4.429 4.474 -0.045 RESID 66 (D): CA 55.378 55.378 56.787 -1.409 RESID 66 (D): CB 38.038 38.038 40.882 -2.844 RESID 66 (D): H 8.900 8.900 8.839 0.061 RESID 67 (E): N 121.943 121.943 119.591 2.352 RESID 67 (E): HA 4.189 4.189 4.044 0.145 RESID 67 (E): CA 57.440 57.440 59.321 -1.881 RESID 67 (E): CB 26.785 26.785 29.480 -2.695 RESID 67 (E): H 8.717 8.717 8.618 0.099 RESID 68 (L): N 125.458 125.458 119.631 5.827 RESID 68 (L): HA 4.343 4.343 4.189 0.154 RESID 68 (L): CA 54.472 54.472 56.923 -2.451 RESID 68 (L): CB 39.404 39.404 42.150 -2.746 RESID 68 (L): H 7.820 7.820 7.902 -0.082 RESID 69 (K): N 123.868 123.868 119.217 4.651 RESID 69 (K): HA 4.006 4.006 4.057 -0.051 RESID 69 (K): CA 57.617 57.617 59.807 -2.190 RESID 69 (K): CB 30.037 30.037 32.196 -2.159 RESID 69 (K): H 8.690 8.690 7.701 0.989 RESID 70 (T): N 117.109 117.109 117.023 0.086 RESID 70 (T): HA 4.088 4.088 4.010 0.078 RESID 70 (T): CA 63.879 63.879 67.253 -3.374 RESID 70 (T): CB 66.383 66.383 68.671 -2.288 RESID 70 (T): H 7.935 7.935 7.730 0.205 RESID 71 (Y): N 127.006 127.006 122.470 4.536 RESID 71 (Y): HA 4.205 4.205 4.156 0.049 RESID 71 (Y): CA 60.225 60.225 61.715 -1.490 RESID 71 (Y): CB 36.545 36.545 38.255 -1.710 RESID 71 (Y): H 7.683 7.683 7.581 0.102 RESID 72 (I): N 125.064 125.064 119.324 5.740 RESID 72 (I): HA 3.679 3.679 3.668 0.011 RESID 72 (I): CA 62.895 62.895 65.191 -2.296 RESID 72 (I): CB 36.276 36.276 37.931 -1.655 RESID 72 (I): H 9.083 9.083 8.363 0.720 RESID 73 (D): N 124.900 124.900 118.642 6.258 RESID 73 (D): HA 4.389 4.389 4.418 -0.029 RESID 73 (D): CA 55.038 55.038 56.763 -1.725 RESID 73 (D): CB 38.107 38.107 40.966 -2.859 RESID 73 (D): H 8.751 8.751 7.889 0.862 RESID 74 (Q): N 117.025 117.025 117.192 -0.167 RESID 74 (Q): HA 4.138 4.138 4.034 0.104 RESID 74 (Q): CA 54.810 54.810 57.943 -3.133 RESID 74 (Q): CB 27.564 27.564 29.083 -1.519 RESID 74 (Q): H 7.447 7.447 7.911 -0.464 RESID 75 (H): N 116.494 116.494 114.455 2.039 RESID 75 (H): HA 4.716 4.716 4.582 0.134 RESID 75 (H): CA 54.066 54.066 56.116 -2.050 RESID 75 (H): CB 28.302 28.302 33.154 -4.852 RESID 75 (H): H 8.402 8.402 7.770 0.632 RESID 76 (G): N 112.564 112.564 105.197 7.367 RESID 76 (G): CA 41.896 41.896 45.067 -3.171 RESID 76 (G): H 9.091 9.091 7.932 1.159 RESID 77 (V): N 124.763 124.763 121.854 2.909 RESID 77 (V): HA 3.565 3.565 3.730 -0.165 RESID 77 (V): CA 64.951 64.951 65.095 -0.144 RESID 77 (V): CB 29.838 29.838 31.714 -1.876 RESID 77 (V): H 8.927 8.927 8.666 0.261 RESID 78 (E): N 124.388 124.388 117.879 6.509 RESID 78 (E): HA 4.148 4.148 4.012 0.136 RESID 78 (E): CA 58.316 58.316 59.849 -1.533 RESID 78 (E): CB 26.459 26.459 29.229 -2.770 RESID 78 (E): H 8.781 8.781 8.547 0.234 RESID 79 (E): N 121.887 121.887 119.333 2.554 RESID 79 (E): HA 4.188 4.188 4.108 0.080 RESID 79 (E): CA 56.545 56.545 59.606 -3.061 RESID 79 (E): CB 27.033 27.033 29.295 -2.262 RESID 79 (E): H 9.231 9.231 8.571 0.660 RESID 80 (T): N 120.781 120.781 116.518 4.263 RESID 80 (T): HA 4.059 4.059 4.060 -0.001 RESID 80 (T): CA 65.487 65.487 66.952 -1.465 RESID 80 (T): CB 64.369 64.369 68.553 -4.184 RESID 80 (T): H 7.858 7.858 8.441 -0.583 RESID 81 (Q): N 125.303 125.303 120.174 5.129 RESID 81 (Q): HA 4.044 4.044 3.871 0.173 RESID 81 (Q): CA 56.969 56.969 59.438 -2.469 RESID 81 (Q): CB 26.077 26.077 28.633 -2.556 RESID 81 (Q): H 8.765 8.765 7.743 1.022 RESID 82 (K): N 120.458 120.458 118.805 1.653 RESID 82 (K): HA 4.089 4.089 3.953 0.136 RESID 82 (K): CA 57.312 57.312 58.869 -1.557 RESID 82 (K): CB 30.154 30.154 31.884 -1.730 RESID 82 (K): H 7.521 7.521 7.495 0.026 RESID 83 (A): N 125.234 125.234 119.149 6.085 RESID 83 (A): HA 4.217 4.217 4.096 0.121 RESID 83 (A): CA 52.442 52.442 53.763 -1.321 RESID 83 (A): CB 15.287 15.287 17.700 -2.413 RESID 83 (A): H 7.782 7.782 7.731 0.051 RESID 84 (L): N 123.348 123.348 118.563 4.785 RESID 84 (L): HA 4.058 4.058 3.909 0.149 RESID 84 (L): CA 55.499 55.499 57.300 -1.801 RESID 84 (L): CB 39.308 39.308 41.699 -2.391 RESID 84 (L): H 8.590 8.590 7.367 1.223 RESID 85 (L): N 122.872 122.872 119.552 3.320 RESID 85 (L): HA 4.170 4.170 3.988 0.182 RESID 85 (L): CA 55.396 55.396 57.558 -2.162 RESID 85 (L): CB 38.741 38.741 40.453 -1.712 RESID 85 (L): H 7.892 7.892 7.870 0.022 RESID 86 (E): N 122.713 122.713 118.354 4.359 RESID 86 (E): HA 4.085 4.085 3.971 0.114 RESID 86 (E): CA 56.745 56.745 58.827 -2.082 RESID 86 (E): CB 26.903 26.903 29.576 -2.673 RESID 86 (E): H 8.124 8.124 8.398 -0.274 RESID 87 (A): N 123.163 123.163 120.771 2.392 RESID 87 (A): HA 4.141 4.141 4.133 0.008 RESID 87 (A): CA 52.268 52.268 54.568 -2.300 RESID 87 (A): CB 15.632 15.632 18.546 -2.914 RESID 87 (A): H 7.765 7.765 7.375 0.390 RESID 88 (E): N 121.945 121.945 116.348 5.597 RESID 88 (E): HA 4.084 4.084 4.089 -0.005 RESID 88 (E): CA 56.935 56.935 58.200 -1.265 RESID 88 (E): CB 28.027 28.027 29.746 -1.719 RESID 88 (E): H 7.846 7.846 7.880 -0.034 RESID 89 (E): N 117.978 117.978 115.050 2.928 RESID 89 (E): HA 4.093 4.093 4.205 -0.112 RESID 89 (E): CA 55.214 55.214 57.813 -2.599 RESID 89 (E): CB 27.407 27.407 29.560 -2.153 RESID 89 (E): H 7.634 7.634 7.843 -0.209 RESID 90 (K): N 117.519 117.519 117.046 0.473 RESID 90 (K): HA 4.431 4.431 4.367 0.064 RESID 90 (K): CA 53.018 53.018 55.733 -2.715 RESID 90 (K): CB 31.031 31.031 33.508 -2.477 RESID 90 (K): H 7.247 7.247 7.345 -0.098 RESID 91 (D): N 124.888 124.888 122.416 2.472 RESID 91 (D): HA 4.683 4.683 4.529 0.154 RESID 91 (D): CA 51.199 51.199 54.549 -3.350 RESID 91 (D): CB 39.581 39.581 41.734 -2.153 RESID 91 (D): H 7.370 7.370 7.715 -0.345 RESID 92 (K): N 129.311 129.311 126.841 2.470 RESID 92 (K): HA 4.013 4.013 3.956 0.057 RESID 92 (K): CA 57.216 57.216 59.217 -2.001 RESID 92 (K): CB 30.015 30.015 32.329 -2.314 RESID 92 (K): H 8.795 8.795 8.884 -0.089 RESID 93 (S): N 118.112 118.112 116.090 2.022 RESID 93 (S): HA 4.439 4.439 4.186 0.253 RESID 93 (S): CA 58.945 58.945 61.521 -2.576 RESID 93 (S): CB 60.278 60.278 62.774 -2.496 RESID 93 (S): H 8.488 8.488 8.118 0.370 RESID 94 (I): N 128.950 128.950 123.155 5.795 RESID 94 (I): HA 3.482 3.482 3.158 0.324 RESID 94 (I): CA 62.349 62.349 64.966 -2.618 RESID 94 (I): CB 34.753 34.753 37.718 -2.965 RESID 94 (I): H 7.722 7.722 7.893 -0.171 RESID 95 (I): N 123.598 123.598 119.764 3.834 RESID 95 (I): HA 3.595 3.595 3.433 0.162 RESID 95 (I): CA 62.747 62.747 65.692 -2.945 RESID 95 (I): CB 35.972 35.972 37.434 -1.462 RESID 95 (I): H 8.378 8.378 8.142 0.236 RESID 96 (E): N 118.317 118.317 118.866 -0.549 RESID 96 (E): HA 3.984 3.984 3.877 0.107 RESID 96 (E): CA 56.495 56.495 59.392 -2.897 RESID 96 (E): CB 27.173 27.173 29.404 -2.231 RESID 96 (E): H 7.680 7.680 7.897 -0.217 RESID 97 (A): N 124.797 124.797 121.603 3.194 RESID 97 (A): HA 3.825 3.825 3.891 -0.066 RESID 97 (A): CA 52.297 52.297 54.362 -2.065 RESID 97 (A): CB 14.989 14.989 17.614 -2.625 RESID 97 (A): H 7.383 7.383 7.644 -0.261 RESID 98 (R): N 115.469 115.469 115.809 -0.340 RESID 98 (R): HA 4.306 4.306 4.350 -0.044 RESID 98 (R): CA 56.490 56.490 57.688 -1.198 RESID 98 (R): CB 28.238 28.238 29.969 -1.731 RESID 98 (R): H 8.229 8.229 8.075 0.154 RESID 99 (K): N 120.219 120.219 117.418 2.801 RESID 99 (K): HA 4.258 4.258 4.114 0.144 RESID 99 (K): CA 55.241 55.241 57.419 -2.178 RESID 99 (K): CB 30.496 30.496 32.343 -1.847 RESID 99 (K): H 7.270 7.270 7.470 -0.200 RESID 100 (L): N 123.800 123.800 118.649 5.151 RESID 100 (L): HA 4.341 4.341 4.288 0.053 RESID 100 (L): CA 52.079 52.079 55.186 -3.107 RESID 100 (L): CB 39.131 39.131 41.845 -2.714 RESID 100 (L): H 7.837 7.837 7.342 0.495 RESID 101 (A): N 130.512 130.512 121.967 8.545 RESID 101 (A): HA 4.376 4.376 4.587 -0.211 RESID 101 (A): CA 50.404 50.404 52.277 -1.873 RESID 101 (A): CB 15.796 15.796 19.947 -4.151 RESID 101 (A): H 8.213 8.213 8.742 -0.529 RESID 102 (G): N 110.659 110.659 105.873 4.786 RESID 102 (G): CA 43.893 43.893 45.247 -1.354 RESID 102 (G): H 8.738 8.738 8.377 0.361 RESID 103 (F): N 123.097 123.097 121.308 1.789 RESID 103 (F): HA 5.220 5.220 5.308 -0.088 RESID 103 (F): CA 53.768 53.768 56.713 -2.945 RESID 103 (F): CB 40.574 40.574 42.480 -1.906 RESID 103 (F): H 7.514 7.514 7.751 -0.237 RESID 104 (K): N 130.652 130.652 125.875 4.777 RESID 104 (K): HA 4.120 4.120 4.544 -0.424 RESID 104 (K): CA 52.979 52.979 54.689 -1.710 RESID 104 (K): CB 34.237 34.237 36.916 -2.679 RESID 104 (K): H 7.473 7.473 8.311 -0.838 RESID 105 (L): N 127.372 127.372 124.124 3.248 RESID 105 (L): HA 4.996 4.996 5.193 -0.197 RESID 105 (L): CA 51.736 51.736 54.424 -2.688 RESID 105 (L): CB 43.964 43.964 45.099 -1.135 RESID 105 (L): H 8.393 8.393 8.220 0.173 RESID 106 (E): N 129.358 129.358 125.829 3.529 RESID 106 (E): HA 4.844 4.844 4.656 0.188 RESID 106 (E): CA 52.790 52.790 55.224 -2.434 RESID 106 (E): CB 31.628 31.628 33.844 -2.216 RESID 106 (E): H 8.849 8.849 8.461 0.388 RESID 107 (T): N 131.118 131.118 120.899 10.219 RESID 107 (T): HA 5.110 5.110 4.753 0.357 RESID 107 (T): CA 59.832 59.832 62.060 -2.228 RESID 107 (T): CB 66.671 66.671 70.126 -3.455 RESID 107 (T): H 9.433 9.433 8.357 1.076 RESID 108 (K): N 129.114 129.114 123.515 5.599 RESID 108 (K): HA 4.824 4.824 4.587 0.237 RESID 108 (K): CA 52.194 52.194 55.373 -3.179 RESID 108 (K): CB 34.388 34.388 35.604 -1.216 RESID 108 (K): H 9.410 9.410 8.990 0.420 RESID 109 (L): N 129.323 129.323 125.971 3.352 RESID 109 (L): HA 4.704 4.704 4.424 0.280 RESID 109 (L): CA 52.108 52.108 55.153 -3.045 RESID 109 (L): CB 39.655 39.655 42.178 -2.523 RESID 109 (L): H 8.862 8.862 8.791 0.071 RESID 110 (L): N 129.123 129.123 127.450 1.673 RESID 110 (L): HA 4.223 4.223 4.044 0.179 RESID 110 (L): CA 53.782 53.782 57.199 -3.417 RESID 110 (L): CB 40.661 40.661 42.468 -1.807 RESID 110 (L): H 8.373 8.373 8.323 0.050 RESID 111 (S): N 114.587 114.587 109.880 4.707 RESID 111 (S): HA 4.557 4.557 4.598 -0.041 RESID 111 (S): CA 53.889 53.889 57.420 -3.531 RESID 111 (S): CB 61.830 61.830 64.546 -2.716 RESID 111 (S): H 8.400 8.400 7.828 0.572 RESID 112 (A): N 118.269 118.269 123.522 -5.253 RESID 112 (A): HA 4.309 4.309 4.306 0.003 RESID 112 (A): CA 51.214 51.214 54.611 -3.397 RESID 112 (A): CB 16.588 16.588 18.537 -1.949 RESID 112 (A): H 8.556 8.556 8.604 -0.048 RESID 113 (T): N 102.878 102.878 101.723 1.155 RESID 113 (T): HA 4.662 4.662 4.443 0.219 RESID 113 (T): CA 58.689 58.689 61.311 -2.622 RESID 113 (T): CB 67.905 67.905 69.636 -1.731 RESID 113 (T): H 8.065 8.065 7.653 0.412 RESID 114 (E): N 126.514 126.514 121.256 5.258 RESID 114 (E): HA 5.014 5.014 4.982 0.032 RESID 114 (E): CA 54.007 54.007 56.019 -2.012 RESID 114 (E): CB 32.913 32.913 34.659 -1.746 RESID 114 (E): H 7.357 7.357 7.963 -0.606 RESID 115 (L): N 128.058 128.058 118.591 9.467 RESID 115 (L): HA 4.922 4.922 5.331 -0.409 RESID 115 (L): CA 51.324 51.324 53.174 -1.850 RESID 115 (L): CB 44.139 44.139 46.538 -2.399 RESID 115 (L): H 8.930 8.930 8.995 -0.065 RESID 116 (Q): N 126.540 126.540 119.824 6.716 RESID 116 (Q): HA 5.715 5.715 5.034 0.681 RESID 116 (Q): CA 51.700 51.700 54.103 -2.403 RESID 116 (Q): CB 32.292 32.292 33.097 -0.805 RESID 116 (Q): H 9.221 9.221 9.008 0.213 RESID 117 (T): N 125.213 125.213 120.025 5.188 RESID 117 (T): HA 5.353 5.353 5.222 0.131 RESID 117 (T): CA 58.926 58.926 60.850 -1.924 RESID 117 (T): CB 68.948 68.948 71.941 -2.993 RESID 117 (T): H 9.030 9.030 8.500 0.530 RESID 118 (T): N 127.799 127.799 120.025 7.774 RESID 118 (T): HA 5.527 5.527 5.038 0.489 RESID 118 (T): CA 59.201 59.201 62.096 -2.895 RESID 118 (T): CB 67.721 67.721 71.186 -3.465 RESID 118 (T): H 9.459 9.459 8.460 0.999 RESID 119 (T): N 129.258 129.258 124.631 4.627 RESID 119 (T): HA 4.885 4.885 4.602 0.283 RESID 119 (T): CA 58.463 58.463 61.350 -2.887 RESID 119 (T): CB 67.459 67.459 69.873 -2.414 RESID 119 (T): H 9.147 9.147 9.066 0.081 RESID 120 (S): N 123.389 123.389 120.921 2.468 RESID 120 (S): HA 5.328 5.328 4.909 0.419 RESID 120 (S): CA 54.386 54.386 57.089 -2.703 RESID 120 (S): CB 63.031 63.031 64.280 -1.249 RESID 120 (S): H 8.786 8.786 8.658 0.128 RESID 121 (F): N 121.245 121.245 124.179 -2.934 RESID 121 (F): HA 5.112 5.112 4.846 0.266 RESID 121 (F): CA 53.192 53.192 57.133 -3.941 RESID 121 (F): CB 40.265 40.265 40.251 0.014 RESID 121 (F): H 8.831 8.831 8.909 -0.078 RESID 122 (D): N 124.765 124.765 124.775 -0.010 RESID 122 (D): HA 4.840 4.840 4.949 -0.109 RESID 122 (D): CA 49.837 49.837 52.679 -2.842 RESID 122 (D): CB 38.485 38.485 41.375 -2.890 RESID 122 (D): H 8.819 8.819 9.002 -0.183 RESID 123 (F): N 124.303 124.303 121.057 3.246 RESID 123 (F): HA 4.674 4.674 4.480 0.194 RESID 123 (F): CA 57.798 57.798 58.383 -0.585 RESID 123 (F): CB 35.540 35.540 38.112 -2.572 RESID 123 (F): H 8.262 8.262 8.150 0.112 RESID 124 (Q): N 120.792 120.792 117.566 3.226 RESID 124 (Q): HA 4.434 4.434 4.249 0.185 RESID 124 (Q): CA 56.083 56.083 58.074 -1.991 RESID 124 (Q): CB 27.129 27.129 29.084 -1.955 RESID 124 (Q): H 8.954 8.954 8.208 0.746 RESID 125 (V): N 114.091 114.091 110.101 3.990 RESID 125 (V): HA 4.409 4.409 4.350 0.059 RESID 125 (V): CA 59.298 59.298 62.077 -2.779 RESID 125 (V): CB 32.572 32.572 33.965 -1.393 RESID 125 (V): H 7.026 7.026 7.943 -0.917 RESID 126 (L): N 125.158 125.158 124.155 1.003 RESID 126 (L): HA 4.475 4.475 4.424 0.051 RESID 126 (L): CA 53.175 53.175 55.261 -2.086 RESID 126 (L): CB 42.054 42.054 42.992 -0.938 RESID 126 (L): H 8.106 8.106 8.101 0.005 RESID 127 (D): N 130.026 130.026 129.276 0.750 RESID 127 (D): HA 4.841 4.841 4.699 0.142 RESID 127 (D): CA 50.198 50.198 53.861 -3.663 RESID 127 (D): CB 37.689 37.689 39.701 -2.012 RESID 127 (D): H 9.129 9.129 8.989 0.140 RESID 128 (V): N 128.833 128.833 123.563 5.270 RESID 128 (V): HA 3.524 3.524 3.534 -0.010 RESID 128 (V): CA 63.668 63.668 66.225 -2.557 RESID 128 (V): CB 29.495 29.495 31.538 -2.043 RESID 128 (V): H 8.288 8.288 7.937 0.351 RESID 129 (K): N 123.914 123.914 119.379 4.535 RESID 129 (K): HA 4.043 4.043 3.938 0.105 RESID 129 (K): CA 56.789 56.789 59.161 -2.372 RESID 129 (K): CB 28.937 28.937 31.795 -2.858 RESID 129 (K): H 8.226 8.226 8.168 0.058 RESID 130 (K): N 121.888 121.888 117.292 4.596 RESID 130 (K): HA 4.085 4.085 4.232 -0.147 RESID 130 (K): CA 56.146 56.146 57.454 -1.308 RESID 130 (K): CB 30.340 30.340 32.827 -2.486 RESID 130 (K): H 7.590 7.590 7.687 -0.097 RESID 131 (A): N 123.088 123.088 122.854 0.234 RESID 131 (A): HA 3.927 3.927 4.044 -0.117 RESID 131 (A): CA 52.402 52.402 55.306 -2.905 RESID 131 (A): CB 16.447 16.447 18.161 -1.714 RESID 131 (A): H 8.506 8.506 8.224 0.282 RESID 132 (S): N 110.456 110.456 112.272 -1.816 RESID 132 (S): HA 4.117 4.117 4.104 0.013 RESID 132 (S): CA 58.289 58.289 60.449 -2.160 RESID 132 (S): CB 61.034 61.034 63.242 -2.208 RESID 132 (S): H 7.986 7.986 7.805 0.181 RESID 133 (Q): N 119.034 119.034 118.433 0.601 RESID 133 (Q): HA 4.402 4.402 4.503 -0.101 RESID 133 (Q): CA 52.525 52.525 54.193 -1.668 RESID 133 (Q): CB 27.234 27.234 29.197 -1.963 RESID 133 (Q): H 7.233 7.233 7.994 -0.761 RESID 134 (L): N 123.291 123.291 120.093 3.198 RESID 134 (L): HA 4.393 4.393 4.919 -0.526 RESID 134 (L): CA 52.316 52.316 53.166 -0.849 RESID 134 (L): CB 38.847 38.847 44.278 -5.431 RESID 134 (L): H 7.411 7.411 7.678 -0.267 RESID 135 (E): N 128.446 128.446 123.806 4.640 RESID 135 (E): HA 3.946 3.946 3.899 0.047 RESID 135 (E): CA 57.384 57.384 59.772 -2.388 RESID 135 (E): CB 27.296 27.296 29.894 -2.598 RESID 135 (E): H 8.986 8.986 8.618 0.368 RESID 136 (H): N 117.593 117.593 118.342 -0.749 RESID 136 (H): HA 4.383 4.383 4.372 0.011 RESID 136 (H): CA 56.685 56.685 58.596 -1.911 RESID 136 (H): CB 28.413 28.413 29.779 -1.366 RESID 136 (H): H 9.226 9.226 8.550 0.676 RESID 137 (L): N 115.463 115.463 116.795 -1.332 RESID 137 (L): HA 4.507 4.507 4.420 0.087 RESID 137 (L): CA 51.948 51.948 55.361 -3.413 RESID 137 (L): CB 39.807 39.807 41.977 -2.170 RESID 137 (L): H 7.090 7.090 7.878 -0.788 RESID 138 (K): N 124.686 124.686 120.338 4.348 RESID 138 (K): HA 4.169 4.169 4.112 0.057 RESID 138 (K): CA 57.158 57.158 59.370 -2.212 RESID 138 (K): CB 30.088 30.088 32.087 -1.999 RESID 138 (K): H 7.698 7.698 7.631 0.067 RESID 139 (N): N 118.077 118.077 113.902 4.175 RESID 139 (N): HA 4.673 4.673 4.591 0.082 RESID 139 (N): CA 51.782 51.782 54.126 -2.344 RESID 139 (N): CB 35.817 35.817 38.713 -2.896 RESID 139 (N): H 8.485 8.485 8.380 0.105 RESID 140 (I): N 120.880 120.880 120.529 0.351 RESID 140 (I): HA 4.030 4.030 4.243 -0.213 RESID 140 (I): CA 59.566 59.566 61.036 -1.470 RESID 140 (I): CB 35.774 35.774 38.148 -2.374 RESID 140 (I): H 7.549 7.549 7.718 -0.169 RESID 141 (G): N 110.676 110.676 117.145 -6.469 RESID 141 (G): CA 44.664 44.664 44.597 0.067 RESID 141 (G): H 7.663 7.663 8.842 -1.179 RESID 142 (L): N 123.857 123.857 124.217 -0.360 RESID 142 (L): HA 3.693 3.693 3.625 0.068 RESID 142 (L): CA 55.193 55.193 58.168 -2.975 RESID 142 (L): CB 40.609 40.609 41.425 -0.816 RESID 142 (L): H 8.496 8.496 7.919 0.577 RESID 143 (E): N 118.407 118.407 116.069 2.338 RESID 143 (E): HA 3.786 3.786 3.869 -0.083 RESID 143 (E): CA 57.222 57.222 58.567 -1.345 RESID 143 (E): CB 26.513 26.513 28.776 -2.263 RESID 143 (E): H 8.672 8.672 8.324 0.348 RESID 144 (N): N 118.477 118.477 118.153 0.324 RESID 144 (N): HA 4.442 4.442 4.488 -0.046 RESID 144 (N): CA 52.712 52.712 54.283 -1.571 RESID 144 (N): CB 35.955 35.955 38.261 -2.306 RESID 144 (N): H 7.656 7.656 7.267 0.389 RESID 145 (L): N 125.354 125.354 121.682 3.672 RESID 145 (L): HA 3.797 3.797 3.720 0.077 RESID 145 (L): CA 56.323 56.323 57.536 -1.214 RESID 145 (L): CB 39.573 39.573 41.870 -2.297 RESID 145 (L): H 7.758 7.758 7.764 -0.006 RESID 146 (L): N 116.372 116.372 114.668 1.704 RESID 146 (L): HA 3.876 3.876 4.038 -0.162 RESID 146 (L): CA 53.243 53.243 55.458 -2.215 RESID 146 (L): CB 38.897 38.897 40.262 -1.365 RESID 146 (L): H 7.242 7.242 7.255 -0.013 RESID 147 (K): N 120.054 120.054 117.990 2.064 RESID 147 (K): HA 4.312 4.312 4.448 -0.136 RESID 147 (K): CA 54.623 54.623 55.466 -0.843 RESID 147 (K): CB 30.260 30.260 32.305 -2.045 RESID 147 (K): H 7.185 7.185 7.860 -0.675 RESID 148 (N): N 119.498 119.498 117.463 2.035 RESID 148 (N): HA 4.962 4.962 4.845 0.117 RESID 148 (N): CA 49.774 49.774 52.178 -2.404 RESID 148 (N): CB 39.486 39.486 39.959 -0.473 RESID 148 (N): H 7.698 7.698 7.732 -0.034 RESID 149 (E): N 122.834 122.834 118.383 4.451 RESID 149 (E): HA 4.601 4.601 4.558 0.043 RESID 149 (E): CA 52.219 52.219 52.845 -0.626 RESID 149 (E): CB 26.810 26.810 30.455 -3.645 RESID 149 (E): H 8.767 8.767 8.627 0.140 RESID 150 (P): HA 3.608 3.608 2.663 0.945 RESID 150 (P): CA 63.242 63.242 64.931 -1.689 RESID 150 (P): CB 28.095 28.095 31.163 -3.068 RESID 151 (S): N 112.839 112.839 111.974 0.865 RESID 151 (S): HA 3.835 3.835 4.402 -0.567 RESID 151 (S): CA 59.270 59.270 58.864 0.406 RESID 151 (S): CB 59.451 59.451 62.936 -3.485 RESID 151 (S): H 8.519 8.519 7.711 0.808 RESID 152 (K): N 126.710 126.710 122.717 3.993 RESID 152 (K): HA 4.248 4.248 4.105 0.143 RESID 152 (K): CA 55.765 55.765 59.283 -3.518 RESID 152 (K): CB 30.257 30.257 32.370 -2.113 RESID 152 (K): H 7.006 7.006 7.956 -0.950 RESID 153 (Y): N 123.239 123.239 116.891 6.348 RESID 153 (Y): HA 4.258 4.258 4.411 -0.153 RESID 153 (Y): CA 59.309 59.309 58.508 0.801 RESID 153 (Y): CB 36.334 36.334 37.424 -1.090 RESID 153 (Y): H 8.058 8.058 7.933 0.125 RESID 154 (I): N 120.253 120.253 120.468 -0.215 RESID 154 (I): HA 3.373 3.373 3.235 0.138 RESID 154 (I): CA 63.114 63.114 64.940 -1.826 RESID 154 (I): CB 35.948 35.948 37.007 -1.059 RESID 154 (I): H 8.193 8.193 7.904 0.289 RESID 155 (S): N 117.178 117.178 114.787 2.391 RESID 155 (S): HA 4.091 4.091 4.027 0.064 RESID 155 (S): CA 59.961 59.961 61.735 -1.774 RESID 155 (S): CB 60.148 60.148 62.749 -2.601 RESID 155 (S): H 8.020 8.020 8.050 -0.030 RESID 156 (D): N 125.479 125.479 121.742 3.737 RESID 156 (D): HA 4.427 4.427 4.446 -0.019 RESID 156 (D): CA 54.760 54.760 56.663 -1.903 RESID 156 (D): CB 37.873 37.873 41.072 -3.199 RESID 156 (D): H 8.638 8.638 7.564 1.074 RESID 157 (R): N 121.542 121.542 119.893 1.649 RESID 157 (R): HA 4.111 4.111 3.968 0.143 RESID 157 (R): CA 55.928 55.928 58.481 -2.553 RESID 157 (R): CB 27.816 27.816 29.737 -1.921 RESID 157 (R): H 7.888 7.888 7.913 -0.025 RESID 158 (L): N 124.257 124.257 119.310 4.947 RESID 158 (L): HA 4.271 4.271 4.250 0.021 RESID 158 (L): CA 55.213 55.213 57.935 -2.723 RESID 158 (L): CB 38.945 38.945 40.847 -1.902 RESID 158 (L): H 8.442 8.442 8.540 -0.098 RESID 159 (A): N 124.146 124.146 119.252 4.894 RESID 159 (A): HA 4.332 4.332 4.131 0.201 RESID 159 (A): CA 51.432 51.432 53.776 -2.344 RESID 159 (A): CB 15.907 15.907 18.692 -2.785 RESID 159 (A): H 8.086 8.086 7.389 0.697 RESID 160 (N): N 118.093 118.093 116.659 1.434 RESID 160 (N): HA 4.992 4.992 4.622 0.370 RESID 160 (N): CA 50.577 50.577 53.127 -2.550 RESID 160 (N): CB 37.733 37.733 38.673 -0.940 RESID 160 (N): H 7.445 7.445 7.679 -0.234 RESID 161 (G): N 108.365 108.365 107.094 1.271 RESID 161 (G): CA 43.646 43.646 45.074 -1.428 RESID 161 (G): H 7.743 7.743 7.693 0.050 RESID 162 (A): N 123.928 123.928 121.790 2.138 RESID 162 (A): HA 4.873 4.873 4.924 -0.051 RESID 162 (A): CA 49.526 49.526 50.915 -1.389 RESID 162 (A): CB 18.060 18.060 21.698 -3.638 RESID 162 (A): H 8.035 8.035 7.351 0.684 RESID 163 (T): N 113.286 113.286 110.324 2.962 RESID 163 (T): HA 4.703 4.703 4.664 0.039 RESID 163 (T): CA 57.791 57.791 60.657 -2.866 RESID 163 (T): CB 68.974 68.974 71.651 -2.677 RESID 163 (T): H 8.451 8.451 8.259 0.192 RESID 164 (E): N 125.905 125.905 118.336 7.569 RESID 164 (E): HA 5.060 5.060 5.298 -0.238 RESID 164 (E): CA 53.585 53.585 54.502 -0.917 RESID 164 (E): CB 29.211 29.211 33.040 -3.829 RESID 164 (E): H 8.716 8.716 8.474 0.242 N HA C CA CB H RESID 3 (A): 2.671 -0.148 ----- -1.796 -3.904 0.084 RESID 4 (T): 1.817 -0.307 ----- -2.506 -2.076 -0.320 RESID 5 (K): 3.827 -0.125 ----- -2.571 -2.299 -0.013 RESID 6 (T): 2.595 0.184 ----- -3.270 -0.329 0.009 RESID 7 (E): 0.362 -0.193 ----- -2.235 -3.867 0.180 RESID 8 (K): 1.366 ----- ----- -2.388 -3.216 -0.102 RESID 9 (D): 2.004 -0.803 ----- -1.769 -4.637 -0.443 RESID 10 (T): 0.050 -0.074 ----- -3.145 -1.955 -0.281 RESID 11 (L): 2.775 -0.455 ----- -2.707 -3.383 -0.334 RESID 12 (Q): -0.530 -0.252 ----- -2.285 -3.592 -0.115 RESID 13 (S): 0.993 -0.405 ----- -3.009 -1.880 -0.314 RESID 14 (A): 1.213 -0.438 ----- -2.396 -3.888 -0.205 RESID 15 (L): 3.381 -0.279 ----- -2.859 -4.626 -0.711 RESID 16 (P): ----- -0.298 ----- -2.284 -3.220 ----- RESID 17 (V): 2.580 -0.365 ----- -2.187 -3.681 -0.414 RESID 18 (I): 5.888 -0.740 ----- -2.145 -4.994 -0.307 RESID 19 (E): 5.953 -0.441 ----- -1.675 -4.248 -0.640 RESID 20 (N): 1.974 -0.312 ----- -2.027 -3.860 0.043 RESID 21 (A): 2.102 -0.228 ----- -1.675 -3.554 -0.102 RESID 22 (E): -0.730 -0.154 ----- -2.033 -2.974 -0.103 RESID 23 (K): 2.143 -0.249 ----- -1.337 -3.682 -0.266 RESID 24 (N): -1.331 0.142 ----- -3.336 -2.364 -0.189 RESID 25 (T): 2.851 -0.179 ----- -2.341 -3.223 -0.759 RESID 26 (V): 0.721 -0.533 ----- 0.165 -4.645 -0.139 RESID 27 (V): 7.307 -0.501 ----- -0.597 -2.356 0.024 RESID 28 (T): 7.145 0.803 ----- -2.467 -1.582 0.108 RESID 29 (K): 2.252 0.329 ----- -3.478 -0.095 0.470 RESID 30 (T): 5.430 0.786 ----- -2.315 -1.615 0.561 RESID 31 (L): -0.848 0.567 ----- -3.939 1.121 0.460 RESID 32 (V): 0.447 0.420 ----- -2.313 -0.054 0.936 RESID 33 (L): 4.393 0.126 ----- -2.070 -4.400 0.869 RESID 34 (P): ----- 0.005 ----- -1.726 -2.574 ----- RESID 35 (K): 9.685 -0.200 ----- -0.956 -1.967 0.379 RESID 36 (S): 5.985 0.249 ----- -3.279 -2.688 0.175 RESID 37 (D): 5.753 -0.024 ----- -1.304 -2.848 0.066 RESID 38 (D): 1.756 -0.121 ----- -2.976 -3.762 0.014 RESID 39 (G): 0.582 ----- ----- -2.712 ----- 0.114 RESID 40 (S): 4.606 -0.081 ----- -1.033 -3.390 0.831 RESID 41 (Q): 2.467 0.138 ----- -1.796 -2.829 -0.281 RESID 42 (Q): 12.567 0.305 ----- -2.076 -2.093 0.754 RESID 43 (T): 7.203 0.347 ----- -2.084 -2.706 0.597 RESID 44 (Q): 4.028 0.459 ----- -3.019 -2.623 0.856 RESID 45 (T): 1.544 0.660 ----- -3.824 -2.162 0.396 RESID 46 (I): 6.391 0.248 ----- -2.001 0.318 0.842 RESID 47 (T): -0.024 1.078 ----- -3.720 -1.142 0.301 RESID 48 (Y): 5.217 0.362 ----- -2.963 -1.746 1.431 RESID 49 (K): 4.175 -0.037 ----- -3.007 -1.212 -0.320 RESID 50 (D): 10.019 -0.504 ----- -0.236 -5.511 1.116 RESID 51 (K): 4.942 0.028 ----- -2.564 -4.471 0.209 RESID 52 (T): 6.316 0.199 ----- -1.052 -1.403 0.978 RESID 53 (F): 6.482 -0.397 ----- -0.647 -0.065 0.478 RESID 54 (L): -0.495 0.494 ----- -3.123 -2.220 1.029 RESID 55 (S): 5.020 0.417 ----- -1.977 -2.802 1.117 RESID 56 (L): -2.577 0.328 ----- -1.825 0.718 -0.139 RESID 57 (A): 0.955 0.439 ----- -1.976 -2.053 0.885 RESID 58 (I): 1.518 0.026 ----- -1.913 -1.876 0.500 RESID 59 (Q): 4.887 0.684 ----- -2.866 0.321 0.532 RESID 60 (Q): 4.754 0.245 ----- -2.459 -2.761 0.270 RESID 61 (K): 8.280 0.238 ----- -2.664 -4.294 -0.094 RESID 62 (R): 5.702 -0.108 ----- -2.447 -1.610 0.425 RESID 63 (P): ----- 0.329 ----- -3.377 -2.410 ----- RESID 64 (V): 4.385 -0.196 ----- -2.121 -1.854 -0.474 RESID 65 (S): 9.123 -0.177 ----- -2.320 -3.401 0.013 RESID 66 (D): 0.880 -0.045 ----- -1.409 -2.844 0.061 RESID 67 (E): 2.352 0.145 ----- -1.881 -2.695 0.099 RESID 68 (L): 5.827 0.154 ----- -2.451 -2.746 -0.082 RESID 69 (K): 4.651 -0.051 ----- -2.190 -2.159 0.989 RESID 70 (T): 0.086 0.078 ----- -3.374 -2.288 0.205 RESID 71 (Y): 4.536 0.049 ----- -1.490 -1.710 0.102 RESID 72 (I): 5.740 0.011 ----- -2.296 -1.655 0.720 RESID 73 (D): 6.258 -0.029 ----- -1.725 -2.859 0.862 RESID 74 (Q): -0.167 0.104 ----- -3.133 -1.519 -0.464 RESID 75 (H): 2.039 0.134 ----- -2.050 -4.852 0.632 RESID 76 (G): 7.367 ----- ----- -3.171 ----- 1.159 RESID 77 (V): 2.909 -0.165 ----- -0.144 -1.876 0.261 RESID 78 (E): 6.509 0.136 ----- -1.533 -2.770 0.234 RESID 79 (E): 2.554 0.080 ----- -3.061 -2.262 0.660 RESID 80 (T): 4.263 -0.001 ----- -1.465 -4.184 -0.583 RESID 81 (Q): 5.129 0.173 ----- -2.469 -2.556 1.022 RESID 82 (K): 1.653 0.136 ----- -1.557 -1.730 0.026 RESID 83 (A): 6.085 0.121 ----- -1.321 -2.413 0.051 RESID 84 (L): 4.785 0.149 ----- -1.801 -2.391 1.223 RESID 85 (L): 3.320 0.182 ----- -2.162 -1.712 0.022 RESID 86 (E): 4.359 0.114 ----- -2.082 -2.673 -0.274 RESID 87 (A): 2.392 0.008 ----- -2.300 -2.914 0.390 RESID 88 (E): 5.597 -0.005 ----- -1.265 -1.719 -0.034 RESID 89 (E): 2.928 -0.112 ----- -2.599 -2.153 -0.209 RESID 90 (K): 0.473 0.064 ----- -2.715 -2.477 -0.098 RESID 91 (D): 2.472 0.154 ----- -3.350 -2.153 -0.345 RESID 92 (K): 2.470 0.057 ----- -2.001 -2.314 -0.089 RESID 93 (S): 2.022 0.253 ----- -2.576 -2.496 0.370 RESID 94 (I): 5.795 0.324 ----- -2.618 -2.965 -0.171 RESID 95 (I): 3.834 0.162 ----- -2.945 -1.462 0.236 RESID 96 (E): -0.549 0.107 ----- -2.897 -2.231 -0.217 RESID 97 (A): 3.194 -0.066 ----- -2.065 -2.625 -0.261 RESID 98 (R): -0.340 -0.044 ----- -1.198 -1.731 0.154 RESID 99 (K): 2.801 0.144 ----- -2.178 -1.847 -0.200 RESID 100 (L): 5.151 0.053 ----- -3.107 -2.714 0.495 RESID 101 (A): 8.545 -0.211 ----- -1.873 -4.151 -0.529 RESID 102 (G): 4.786 ----- ----- -1.354 ----- 0.361 RESID 103 (F): 1.789 -0.088 ----- -2.945 -1.906 -0.237 RESID 104 (K): 4.777 -0.424 ----- -1.710 -2.679 -0.838 RESID 105 (L): 3.248 -0.197 ----- -2.688 -1.135 0.173 RESID 106 (E): 3.529 0.188 ----- -2.434 -2.216 0.388 RESID 107 (T): 10.219 0.357 ----- -2.228 -3.455 1.076 RESID 108 (K): 5.599 0.237 ----- -3.179 -1.216 0.420 RESID 109 (L): 3.352 0.280 ----- -3.045 -2.523 0.071 RESID 110 (L): 1.673 0.179 ----- -3.417 -1.807 0.050 RESID 111 (S): 4.707 -0.041 ----- -3.531 -2.716 0.572 RESID 112 (A): -5.253 0.003 ----- -3.397 -1.949 -0.048 RESID 113 (T): 1.155 0.219 ----- -2.622 -1.731 0.412 RESID 114 (E): 5.258 0.032 ----- -2.012 -1.746 -0.606 RESID 115 (L): 9.467 -0.409 ----- -1.850 -2.399 -0.065 RESID 116 (Q): 6.716 0.681 ----- -2.403 -0.805 0.213 RESID 117 (T): 5.188 0.131 ----- -1.924 -2.993 0.530 RESID 118 (T): 7.774 0.489 ----- -2.895 -3.465 0.999 RESID 119 (T): 4.627 0.283 ----- -2.887 -2.414 0.081 RESID 120 (S): 2.468 0.419 ----- -2.703 -1.249 0.128 RESID 121 (F): -2.934 0.266 ----- -3.941 0.014 -0.078 RESID 122 (D): -0.010 -0.109 ----- -2.842 -2.890 -0.183 RESID 123 (F): 3.246 0.194 ----- -0.585 -2.572 0.112 RESID 124 (Q): 3.226 0.185 ----- -1.991 -1.955 0.746 RESID 125 (V): 3.990 0.059 ----- -2.779 -1.393 -0.917 RESID 126 (L): 1.003 0.051 ----- -2.086 -0.938 0.005 RESID 127 (D): 0.750 0.142 ----- -3.663 -2.012 0.140 RESID 128 (V): 5.270 -0.010 ----- -2.557 -2.043 0.351 RESID 129 (K): 4.535 0.105 ----- -2.372 -2.858 0.058 RESID 130 (K): 4.596 -0.147 ----- -1.308 -2.486 -0.097 RESID 131 (A): 0.234 -0.117 ----- -2.905 -1.714 0.282 RESID 132 (S): -1.816 0.013 ----- -2.160 -2.208 0.181 RESID 133 (Q): 0.601 -0.101 ----- -1.668 -1.963 -0.761 RESID 134 (L): 3.198 -0.526 ----- -0.849 -5.431 -0.267 RESID 135 (E): 4.640 0.047 ----- -2.388 -2.598 0.368 RESID 136 (H): -0.749 0.011 ----- -1.911 -1.366 0.676 RESID 137 (L): -1.332 0.087 ----- -3.413 -2.170 -0.788 RESID 138 (K): 4.348 0.057 ----- -2.212 -1.999 0.067 RESID 139 (N): 4.175 0.082 ----- -2.344 -2.896 0.105 RESID 140 (I): 0.351 -0.213 ----- -1.470 -2.374 -0.169 RESID 141 (G): -6.469 ----- ----- 0.067 ----- -1.179 RESID 142 (L): -0.360 0.068 ----- -2.975 -0.816 0.577 RESID 143 (E): 2.338 -0.083 ----- -1.345 -2.263 0.348 RESID 144 (N): 0.324 -0.046 ----- -1.571 -2.306 0.389 RESID 145 (L): 3.672 0.077 ----- -1.214 -2.297 -0.006 RESID 146 (L): 1.704 -0.162 ----- -2.215 -1.365 -0.013 RESID 147 (K): 2.064 -0.136 ----- -0.843 -2.045 -0.675 RESID 148 (N): 2.035 0.117 ----- -2.404 -0.473 -0.034 RESID 149 (E): 4.451 0.043 ----- -0.626 -3.645 0.140 RESID 150 (P): ----- 0.945 ----- -1.689 -3.068 ----- RESID 151 (S): 0.865 -0.567 ----- 0.406 -3.485 0.808 RESID 152 (K): 3.993 0.143 ----- -3.518 -2.113 -0.950 RESID 153 (Y): 6.348 -0.153 ----- 0.801 -1.090 0.125 RESID 154 (I): -0.215 0.138 ----- -1.826 -1.059 0.289 RESID 155 (S): 2.391 0.064 ----- -1.774 -2.601 -0.030 RESID 156 (D): 3.737 -0.019 ----- -1.903 -3.199 1.074 RESID 157 (R): 1.649 0.143 ----- -2.553 -1.921 -0.025 RESID 158 (L): 4.947 0.021 ----- -2.723 -1.902 -0.098 RESID 159 (A): 4.894 0.201 ----- -2.344 -2.785 0.697 RESID 160 (N): 1.434 0.370 ----- -2.550 -0.940 -0.234 RESID 161 (G): 1.271 ----- ----- -1.428 ----- 0.050 RESID 162 (A): 2.138 -0.051 ----- -1.389 -3.638 0.684 RESID 163 (T): 2.962 0.039 ----- -2.866 -2.677 0.192 RESID 164 (E): 7.569 -0.238 ----- -0.917 -3.829 0.242 DATA CS_STAT_INFO N RMS: 4.350 ppm Count: 158 Average Difference: -3.241 +/- 2.911 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 157 Average Difference: -0.045 +/- 0.297 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: 2.357 ppm Count: 163 Average Difference: 2.194 +/- 0.862 ppm DATA CS_STAT_INFO CB RMS: 2.656 ppm Count: 158 Average Difference: 2.395 +/- 1.152 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 158 Average Difference: -0.147 +/- 0.489 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.675 4.675 5.022 -0.347 RESID 2 (P): CA 60.808 60.808 62.951 -2.143 RESID 2 (P): CB 30.070 30.070 33.437 -3.366 RESID 3 (A): N 126.741 126.741 127.247 -0.506 RESID 3 (A): HA 4.494 4.494 4.694 -0.200 RESID 3 (A): CA 50.202 50.202 51.850 -1.648 RESID 3 (A): CB 16.818 16.818 20.858 -4.040 RESID 3 (A): H 8.440 8.440 8.704 -0.264 RESID 4 (T): N 116.015 116.015 114.884 1.131 RESID 4 (T): HA 4.393 4.393 4.671 -0.278 RESID 4 (T): CA 59.148 59.148 61.599 -2.451 RESID 4 (T): CB 67.580 67.580 70.716 -3.136 RESID 4 (T): H 8.050 8.050 8.222 -0.172 RESID 5 (K): N 126.350 126.350 122.780 3.570 RESID 5 (K): HA 4.505 4.505 4.620 -0.115 RESID 5 (K): CA 53.917 53.917 56.807 -2.890 RESID 5 (K): CB 30.684 30.684 33.154 -2.470 RESID 5 (K): H 8.332 8.332 8.568 -0.236 RESID 6 (T): N 118.124 118.124 116.737 1.387 RESID 6 (T): HA 4.440 4.440 4.617 -0.177 RESID 6 (T): CA 59.282 59.282 61.516 -2.234 RESID 6 (T): CB 67.685 67.685 70.586 -2.901 RESID 6 (T): H 8.283 8.283 8.225 0.058 RESID 7 (E): N 125.934 125.934 122.133 3.801 RESID 7 (E): HA 4.344 4.344 4.728 -0.384 RESID 7 (E): CA 54.181 54.181 55.021 -0.840 RESID 7 (E): CB 27.816 27.816 32.716 -4.900 RESID 7 (E): H 8.487 8.487 8.371 0.116 RESID 8 (K): N 123.945 123.945 120.094 3.851 RESID 8 (K): CA 53.935 53.935 55.131 -1.196 RESID 8 (K): CB 30.565 30.565 34.211 -3.646 RESID 8 (K): H 8.278 8.278 8.330 -0.052 RESID 9 (D): N 123.624 123.624 122.217 1.407 RESID 9 (D): HA 4.339 4.339 4.792 -0.453 RESID 9 (D): CA 52.123 52.123 53.928 -1.805 RESID 9 (D): CB 38.933 38.933 40.708 -1.775 RESID 9 (D): H 8.277 8.277 8.624 -0.347 RESID 10 (T): N 116.812 116.812 114.931 1.881 RESID 10 (T): HA 4.349 4.349 4.647 -0.298 RESID 10 (T): CA 59.634 59.634 61.691 -2.057 RESID 10 (T): CB 67.254 67.254 69.529 -2.275 RESID 10 (T): H 8.049 8.049 8.214 -0.165 RESID 11 (L): N 126.610 126.610 120.792 5.818 RESID 11 (L): HA 4.392 4.392 4.906 -0.514 RESID 11 (L): CA 53.078 53.078 54.596 -1.518 RESID 11 (L): CB 39.633 39.633 44.736 -5.103 RESID 11 (L): H 8.191 8.191 8.078 0.113 RESID 12 (Q): N 123.274 123.274 117.242 6.032 RESID 12 (Q): HA 4.382 4.382 4.553 -0.171 RESID 12 (Q): CA 53.574 53.574 54.978 -1.404 RESID 12 (Q): CB 26.803 26.803 30.443 -3.640 RESID 12 (Q): H 8.280 8.280 8.294 -0.014 RESID 13 (S): N 119.027 119.027 115.426 3.601 RESID 13 (S): HA 4.471 4.471 4.574 -0.103 RESID 13 (S): CA 55.869 55.869 57.803 -1.934 RESID 13 (S): CB 61.424 61.424 63.902 -2.478 RESID 13 (S): H 8.178 8.178 8.508 -0.330 RESID 14 (A): N 128.314 128.314 122.100 6.214 RESID 14 (A): HA 4.434 4.434 4.519 -0.085 RESID 14 (A): CA 49.696 49.696 51.536 -1.840 RESID 14 (A): CB 17.081 17.081 19.879 -2.798 RESID 14 (A): H 8.195 8.195 8.124 0.071 RESID 15 (L): N 125.175 125.175 118.458 6.717 RESID 15 (L): HA 4.640 4.640 5.120 -0.480 RESID 15 (L): CA 50.604 50.604 52.972 -2.368 RESID 15 (L): CB 39.467 39.467 43.171 -3.704 RESID 15 (L): H 8.050 8.050 8.650 -0.600 RESID 16 (P): HA 4.504 4.504 4.612 -0.108 RESID 16 (P): CA 60.631 60.631 62.718 -2.087 RESID 16 (P): CB 29.658 29.658 32.512 -2.854 RESID 17 (V): N 123.223 123.223 118.467 4.756 RESID 17 (V): HA 4.134 4.134 4.369 -0.235 RESID 17 (V): CA 59.827 59.827 61.017 -1.190 RESID 17 (V): CB 30.377 30.377 34.164 -3.787 RESID 17 (V): H 8.134 8.134 8.479 -0.345 RESID 18 (I): N 127.777 127.777 122.835 4.942 RESID 18 (I): HA 4.243 4.243 4.671 -0.428 RESID 18 (I): CA 58.322 58.322 61.170 -2.849 RESID 18 (I): CB 36.254 36.254 39.553 -3.299 RESID 18 (I): H 8.187 8.187 8.605 -0.418 RESID 19 (E): N 128.148 128.148 119.950 8.198 RESID 19 (E): HA 4.337 4.337 4.597 -0.260 RESID 19 (E): CA 54.091 54.091 55.606 -1.515 RESID 19 (E): CB 28.176 28.176 32.259 -4.083 RESID 19 (E): H 8.475 8.475 8.936 -0.461 RESID 20 (N): N 122.788 122.788 119.586 3.202 RESID 20 (N): HA 4.695 4.695 4.811 -0.116 RESID 20 (N): CA 50.822 50.822 53.913 -3.091 RESID 20 (N): CB 36.366 36.366 39.344 -2.978 RESID 20 (N): H 8.477 8.477 8.648 -0.171 RESID 21 (A): N 127.253 127.253 126.040 1.213 RESID 21 (A): HA 4.321 4.321 4.459 -0.138 RESID 21 (A): CA 50.688 50.688 52.254 -1.566 RESID 21 (A): CB 16.913 16.913 20.448 -3.535 RESID 21 (A): H 8.325 8.325 8.441 -0.116 RESID 22 (E): N 122.044 122.044 119.888 2.156 RESID 22 (E): HA 4.293 4.293 4.299 -0.006 RESID 22 (E): CA 54.583 54.583 56.951 -2.368 RESID 22 (E): CB 27.285 27.285 28.540 -1.255 RESID 22 (E): H 8.415 8.415 8.255 0.161 RESID 23 (K): N 123.622 123.622 123.115 0.507 RESID 23 (K): HA 4.325 4.325 4.478 -0.153 RESID 23 (K): CA 54.496 54.496 55.435 -0.939 RESID 23 (K): CB 30.653 30.653 34.792 -4.139 RESID 23 (K): H 8.127 8.127 7.665 0.462 RESID 24 (N): N 120.652 120.652 119.622 1.030 RESID 24 (N): HA 4.841 4.841 4.758 0.083 RESID 24 (N): CA 50.663 50.663 53.563 -2.900 RESID 24 (N): CB 36.775 36.775 38.732 -1.957 RESID 24 (N): H 8.424 8.424 8.265 0.159 RESID 25 (T): N 117.102 117.102 111.824 5.278 RESID 25 (T): HA 4.367 4.367 4.096 0.271 RESID 25 (T): CA 59.500 59.500 63.202 -3.702 RESID 25 (T): CB 67.610 67.610 69.420 -1.810 RESID 25 (T): H 7.852 7.852 8.368 -0.516 RESID 26 (V): N 126.491 126.491 122.235 4.256 RESID 26 (V): HA 4.167 4.167 4.443 -0.276 RESID 26 (V): CA 60.193 60.193 59.487 0.706 RESID 26 (V): CB 29.605 29.605 34.307 -4.702 RESID 26 (V): H 8.080 8.080 7.766 0.314 RESID 27 (V): N 132.992 132.992 121.200 11.792 RESID 27 (V): HA 4.081 4.081 4.673 -0.592 RESID 27 (V): CA 58.984 58.984 59.501 -0.517 RESID 27 (V): CB 31.540 31.540 35.064 -3.524 RESID 27 (V): H 8.830 8.830 8.903 -0.073 RESID 28 (T): N 123.576 123.576 113.856 9.720 RESID 28 (T): HA 5.553 5.553 4.778 0.775 RESID 28 (T): CA 58.738 58.738 59.767 -1.029 RESID 28 (T): CB 68.443 68.443 70.660 -2.217 RESID 28 (T): H 8.165 8.165 7.969 0.196 RESID 29 (K): N 129.099 129.099 123.781 5.318 RESID 29 (K): HA 4.942 4.942 4.584 0.358 RESID 29 (K): CA 51.779 51.779 55.304 -3.525 RESID 29 (K): CB 35.096 35.096 34.252 0.844 RESID 29 (K): H 9.273 9.273 8.503 0.770 RESID 30 (T): N 123.510 123.510 116.290 7.220 RESID 30 (T): HA 5.428 5.428 4.954 0.474 RESID 30 (T): CA 59.784 59.784 62.250 -2.466 RESID 30 (T): CB 67.818 67.818 70.740 -2.922 RESID 30 (T): H 8.993 8.993 8.254 0.739 RESID 31 (L): N 128.293 128.293 125.998 2.295 RESID 31 (L): HA 5.220 5.220 4.999 0.221 RESID 31 (L): CA 50.055 50.055 52.850 -2.795 RESID 31 (L): CB 43.399 43.399 43.880 -0.481 RESID 31 (L): H 9.557 9.557 8.995 0.562 RESID 32 (V): N 126.919 126.919 124.712 2.207 RESID 32 (V): HA 4.451 4.451 4.060 0.391 RESID 32 (V): CA 59.664 59.664 62.238 -2.574 RESID 32 (V): CB 29.449 29.449 31.196 -1.747 RESID 32 (V): H 9.364 9.364 8.638 0.726 RESID 33 (L): N 133.503 133.503 129.582 3.921 RESID 33 (L): HA 4.556 4.556 4.503 0.053 RESID 33 (L): CA 52.004 52.004 52.602 -0.598 RESID 33 (L): CB 36.847 36.847 40.404 -3.557 RESID 33 (L): H 8.587 8.587 7.863 0.724 RESID 34 (P): HA 4.481 4.481 4.436 0.045 RESID 34 (P): CA 60.445 60.445 62.528 -2.083 RESID 34 (P): CB 29.565 29.565 32.069 -2.504 RESID 35 (K): N 127.420 127.420 117.728 9.692 RESID 35 (K): HA 4.366 4.366 4.408 -0.042 RESID 35 (K): CA 55.119 55.119 56.702 -1.583 RESID 35 (K): CB 30.594 30.594 32.647 -2.053 RESID 35 (K): H 8.666 8.666 8.358 0.308 RESID 36 (S): N 122.222 122.222 114.638 7.584 RESID 36 (S): HA 4.753 4.753 4.589 0.164 RESID 36 (S): CA 55.328 55.328 58.185 -2.857 RESID 36 (S): CB 61.728 61.728 63.582 -1.854 RESID 36 (S): H 8.771 8.771 8.260 0.511 RESID 37 (D): N 126.346 126.346 121.598 4.748 RESID 37 (D): HA 4.454 4.454 4.226 0.228 RESID 37 (D): CA 54.616 54.616 57.129 -2.513 RESID 37 (D): CB 37.985 37.985 40.055 -2.070 RESID 37 (D): H 8.859 8.859 8.584 0.275 RESID 38 (D): N 119.171 119.171 119.951 -0.780 RESID 38 (D): HA 4.615 4.615 4.776 -0.161 RESID 38 (D): CA 50.788 50.788 54.206 -3.418 RESID 38 (D): CB 37.635 37.635 41.642 -4.007 RESID 38 (D): H 7.944 7.944 7.966 -0.022 RESID 39 (G): N 110.352 110.352 106.007 4.345 RESID 39 (G): CA 42.761 42.761 45.144 -2.383 RESID 39 (G): H 8.145 8.145 8.203 -0.058 RESID 40 (S): N 120.090 120.090 113.718 6.372 RESID 40 (S): HA 4.877 4.877 5.043 -0.166 RESID 40 (S): CA 56.525 56.525 57.252 -0.727 RESID 40 (S): CB 62.245 62.245 66.447 -4.202 RESID 40 (S): H 8.344 8.344 7.738 0.606 RESID 41 (Q): N 122.551 122.551 122.083 0.468 RESID 41 (Q): HA 4.927 4.927 4.797 0.130 RESID 41 (Q): CA 53.414 53.414 54.148 -0.734 RESID 41 (Q): CB 30.314 30.314 33.347 -3.033 RESID 41 (Q): H 8.627 8.627 8.701 -0.074 RESID 42 (Q): N 131.724 131.724 118.492 13.232 RESID 42 (Q): HA 5.611 5.611 5.075 0.536 RESID 42 (Q): CA 52.072 52.072 54.326 -2.254 RESID 42 (Q): CB 30.319 30.319 33.006 -2.687 RESID 42 (Q): H 9.189 9.189 8.636 0.553 RESID 43 (T): N 122.202 122.202 115.511 6.691 RESID 43 (T): HA 5.380 5.380 5.282 0.098 RESID 43 (T): CA 58.863 58.863 60.830 -1.967 RESID 43 (T): CB 68.893 68.893 72.063 -3.170 RESID 43 (T): H 9.139 9.139 8.513 0.626 RESID 44 (Q): N 127.190 127.190 122.667 4.523 RESID 44 (Q): HA 5.634 5.634 5.166 0.468 RESID 44 (Q): CA 51.668 51.668 54.796 -3.128 RESID 44 (Q): CB 28.910 28.910 32.414 -3.504 RESID 44 (Q): H 9.760 9.760 8.584 1.176 RESID 45 (T): N 123.479 123.479 121.781 1.698 RESID 45 (T): HA 5.421 5.421 4.867 0.554 RESID 45 (T): CA 60.071 60.071 62.539 -2.468 RESID 45 (T): CB 67.541 67.541 69.778 -2.237 RESID 45 (T): H 9.518 9.518 9.132 0.386 RESID 46 (I): N 133.908 133.908 129.326 4.582 RESID 46 (I): HA 5.003 5.003 4.635 0.368 RESID 46 (I): CA 58.471 58.471 60.708 -2.237 RESID 46 (I): CB 39.945 39.945 39.540 0.405 RESID 46 (I): H 9.830 9.830 8.267 1.563 RESID 47 (T): N 124.701 124.701 124.124 0.577 RESID 47 (T): HA 6.048 6.048 4.843 1.205 RESID 47 (T): CA 58.551 58.551 62.502 -3.950 RESID 47 (T): CB 67.819 67.819 69.157 -1.338 RESID 47 (T): H 8.843 8.843 8.512 0.331 RESID 48 (Y): N 127.369 127.369 122.148 5.221 RESID 48 (Y): HA 5.278 5.278 5.118 0.160 RESID 48 (Y): CA 53.729 53.729 55.973 -2.244 RESID 48 (Y): CB 39.432 39.432 41.645 -2.213 RESID 48 (Y): H 9.638 9.638 8.672 0.966 RESID 49 (K): N 122.138 122.138 119.006 3.132 RESID 49 (K): HA 4.656 4.656 4.561 0.095 RESID 49 (K): CA 52.972 52.972 56.664 -3.692 RESID 49 (K): CB 33.603 33.603 33.850 -0.247 RESID 49 (K): H 8.560 8.560 8.921 -0.360 RESID 50 (D): N 130.208 130.208 121.383 8.825 RESID 50 (D): HA 4.304 4.304 4.859 -0.555 RESID 50 (D): CA 54.760 54.760 54.518 0.242 RESID 50 (D): CB 37.339 37.339 42.937 -5.598 RESID 50 (D): H 9.597 9.597 8.269 1.328 RESID 51 (K): N 124.586 124.586 118.189 6.397 RESID 51 (K): HA 4.531 4.531 4.411 0.120 RESID 51 (K): CA 53.734 53.734 56.196 -2.462 RESID 51 (K): CB 30.395 30.395 34.310 -3.915 RESID 51 (K): H 8.450 8.450 8.054 0.396 RESID 52 (T): N 120.044 120.044 113.943 6.101 RESID 52 (T): HA 4.717 4.717 4.548 0.169 RESID 52 (T): CA 59.313 59.313 61.166 -1.853 RESID 52 (T): CB 68.815 68.815 71.235 -2.420 RESID 52 (T): H 8.658 8.658 7.672 0.986 RESID 53 (F): N 128.987 128.987 123.605 5.382 RESID 53 (F): HA 4.283 4.283 4.448 -0.165 RESID 53 (F): CA 57.989 57.989 59.298 -1.309 RESID 53 (F): CB 38.311 38.311 38.011 0.300 RESID 53 (F): H 9.218 9.218 8.778 0.440 RESID 54 (L): N 124.874 124.874 126.321 -1.447 RESID 54 (L): HA 4.929 4.929 4.317 0.612 RESID 54 (L): CA 54.241 54.241 57.912 -3.671 RESID 54 (L): CB 40.517 40.517 42.666 -2.149 RESID 54 (L): H 9.391 9.391 8.532 0.859 RESID 55 (S): N 115.516 115.516 109.778 5.738 RESID 55 (S): HA 5.194 5.194 5.429 -0.235 RESID 55 (S): CA 55.818 55.818 56.866 -1.048 RESID 55 (S): CB 63.474 63.474 66.707 -3.233 RESID 55 (S): H 8.736 8.736 7.704 1.032 RESID 56 (L): N 124.352 124.352 122.281 2.071 RESID 56 (L): HA 5.543 5.543 5.565 -0.022 RESID 56 (L): CA 51.637 51.637 54.187 -2.550 RESID 56 (L): CB 45.513 45.513 46.914 -1.401 RESID 56 (L): H 8.328 8.328 8.726 -0.398 RESID 57 (A): N 131.450 131.450 127.180 4.270 RESID 57 (A): HA 5.505 5.505 5.522 -0.017 RESID 57 (A): CA 48.202 48.202 49.729 -1.527 RESID 57 (A): CB 18.964 18.964 22.811 -3.847 RESID 57 (A): H 9.208 9.208 8.931 0.277 RESID 58 (I): N 126.248 126.248 120.835 5.413 RESID 58 (I): HA 4.784 4.784 4.856 -0.072 RESID 58 (I): CA 58.247 58.247 60.400 -2.153 RESID 58 (I): CB 38.045 38.045 40.470 -2.425 RESID 58 (I): H 9.597 9.597 8.991 0.606 RESID 59 (Q): N 132.065 132.065 126.542 5.523 RESID 59 (Q): HA 5.247 5.247 4.929 0.318 RESID 59 (Q): CA 52.164 52.164 55.688 -3.524 RESID 59 (Q): CB 29.661 29.661 31.033 -1.372 RESID 59 (Q): H 9.389 9.389 8.493 0.896 RESID 60 (Q): N 130.314 130.314 120.381 9.933 RESID 60 (Q): HA 5.209 5.209 5.060 0.149 RESID 60 (Q): CA 52.021 52.021 54.946 -2.925 RESID 60 (Q): CB 29.476 29.476 33.275 -3.799 RESID 60 (Q): H 9.471 9.471 9.081 0.390 RESID 61 (K): N 131.044 131.044 124.868 6.176 RESID 61 (K): HA 5.415 5.415 5.247 0.168 RESID 61 (K): CA 53.120 53.120 55.565 -2.445 RESID 61 (K): CB 32.417 32.417 36.518 -4.101 RESID 61 (K): H 8.893 8.893 9.001 -0.108 RESID 62 (R): N 125.397 125.397 121.441 3.956 RESID 62 (R): HA 5.003 5.003 5.082 -0.079 RESID 62 (R): CA 51.091 51.091 52.881 -1.790 RESID 62 (R): CB 29.878 29.878 31.914 -2.036 RESID 62 (R): H 9.120 9.120 8.028 1.092 RESID 63 (P): HA 4.975 4.975 4.476 0.499 RESID 63 (P): CA 59.497 59.497 62.627 -3.130 RESID 63 (P): CB 29.884 29.884 32.322 -2.438 RESID 64 (V): N 121.305 121.305 117.298 4.007 RESID 64 (V): HA 4.024 4.024 4.148 -0.124 RESID 64 (V): CA 59.677 59.677 62.049 -2.372 RESID 64 (V): CB 30.365 30.365 32.708 -2.343 RESID 64 (V): H 7.520 7.520 7.652 -0.132 RESID 65 (S): N 123.215 123.215 114.458 8.757 RESID 65 (S): HA 4.521 4.521 4.733 -0.212 RESID 65 (S): CA 54.897 54.897 57.297 -2.401 RESID 65 (S): CB 62.564 62.564 65.893 -3.329 RESID 65 (S): H 8.080 8.080 8.032 0.048 RESID 66 (D): N 123.802 123.802 122.611 1.191 RESID 66 (D): HA 4.429 4.429 4.430 -0.001 RESID 66 (D): CA 55.378 55.378 57.143 -1.765 RESID 66 (D): CB 38.038 38.038 40.956 -2.918 RESID 66 (D): H 8.900 8.900 8.716 0.184 RESID 67 (E): N 121.943 121.943 116.515 5.428 RESID 67 (E): HA 4.189 4.189 4.133 0.056 RESID 67 (E): CA 57.440 57.440 58.247 -0.807 RESID 67 (E): CB 26.785 26.785 29.531 -2.746 RESID 67 (E): H 8.717 8.717 8.527 0.190 RESID 68 (L): N 125.458 125.458 117.879 7.579 RESID 68 (L): HA 4.343 4.343 4.657 -0.314 RESID 68 (L): CA 54.472 54.472 55.092 -0.620 RESID 68 (L): CB 39.404 39.404 43.340 -3.936 RESID 68 (L): H 7.820 7.820 7.886 -0.066 RESID 69 (K): N 123.868 123.868 121.697 2.171 RESID 69 (K): HA 4.006 4.006 4.035 -0.029 RESID 69 (K): CA 57.617 57.617 59.630 -2.013 RESID 69 (K): CB 30.037 30.037 31.873 -1.836 RESID 69 (K): H 8.690 8.690 8.080 0.610 RESID 70 (T): N 117.109 117.109 115.141 1.968 RESID 70 (T): HA 4.088 4.088 4.006 0.082 RESID 70 (T): CA 63.879 63.879 67.007 -3.128 RESID 70 (T): CB 66.383 66.383 68.381 -1.998 RESID 70 (T): H 7.935 7.935 7.701 0.234 RESID 71 (Y): N 127.006 127.006 122.058 4.948 RESID 71 (Y): HA 4.205 4.205 4.289 -0.084 RESID 71 (Y): CA 60.225 60.225 61.922 -1.697 RESID 71 (Y): CB 36.545 36.545 38.280 -1.735 RESID 71 (Y): H 7.683 7.683 7.872 -0.189 RESID 72 (I): N 125.064 125.064 119.121 5.943 RESID 72 (I): HA 3.679 3.679 3.844 -0.165 RESID 72 (I): CA 62.895 62.895 64.705 -1.810 RESID 72 (I): CB 36.276 36.276 37.648 -1.372 RESID 72 (I): H 9.083 9.083 7.595 1.488 RESID 73 (D): N 124.900 124.900 119.565 5.335 RESID 73 (D): HA 4.389 4.389 4.489 -0.100 RESID 73 (D): CA 55.038 55.038 56.635 -1.597 RESID 73 (D): CB 38.107 38.107 40.841 -2.734 RESID 73 (D): H 8.751 8.751 7.759 0.992 RESID 74 (Q): N 117.025 117.025 117.935 -0.910 RESID 74 (Q): HA 4.138 4.138 3.944 0.194 RESID 74 (Q): CA 54.810 54.810 57.927 -3.117 RESID 74 (Q): CB 27.564 27.564 28.955 -1.391 RESID 74 (Q): H 7.447 7.447 8.070 -0.623 RESID 75 (H): N 116.494 116.494 115.187 1.307 RESID 75 (H): HA 4.716 4.716 4.573 0.143 RESID 75 (H): CA 54.066 54.066 57.019 -2.953 RESID 75 (H): CB 28.302 28.302 32.404 -4.102 RESID 75 (H): H 8.402 8.402 7.976 0.426 RESID 76 (G): N 112.564 112.564 105.526 7.038 RESID 76 (G): CA 41.896 41.896 44.849 -2.953 RESID 76 (G): H 9.091 9.091 7.818 1.273 RESID 77 (V): N 124.763 124.763 121.196 3.567 RESID 77 (V): HA 3.565 3.565 3.696 -0.131 RESID 77 (V): CA 64.951 64.951 65.894 -0.943 RESID 77 (V): CB 29.838 29.838 31.541 -1.702 RESID 77 (V): H 8.927 8.927 8.602 0.325 RESID 78 (E): N 124.388 124.388 118.419 5.969 RESID 78 (E): HA 4.148 4.148 4.127 0.021 RESID 78 (E): CA 58.316 58.316 59.713 -1.397 RESID 78 (E): CB 26.459 26.459 28.936 -2.477 RESID 78 (E): H 8.781 8.781 8.831 -0.050 RESID 79 (E): N 121.887 121.887 118.749 3.138 RESID 79 (E): HA 4.188 4.188 4.193 -0.005 RESID 79 (E): CA 56.545 56.545 59.173 -2.628 RESID 79 (E): CB 27.033 27.033 29.502 -2.469 RESID 79 (E): H 9.231 9.231 8.175 1.056 RESID 80 (T): N 120.781 120.781 116.996 3.785 RESID 80 (T): HA 4.059 4.059 3.867 0.192 RESID 80 (T): CA 65.487 65.487 67.097 -1.610 RESID 80 (T): CB 64.369 64.369 68.519 -4.150 RESID 80 (T): H 7.858 7.858 8.010 -0.152 RESID 81 (Q): N 125.303 125.303 120.217 5.086 RESID 81 (Q): HA 4.044 4.044 3.967 0.077 RESID 81 (Q): CA 56.969 56.969 58.941 -1.972 RESID 81 (Q): CB 26.077 26.077 28.178 -2.101 RESID 81 (Q): H 8.765 8.765 7.873 0.892 RESID 82 (K): N 120.458 120.458 119.140 1.318 RESID 82 (K): HA 4.089 4.089 3.968 0.121 RESID 82 (K): CA 57.312 57.312 58.450 -1.138 RESID 82 (K): CB 30.154 30.154 31.486 -1.332 RESID 82 (K): H 7.521 7.521 7.635 -0.114 RESID 83 (A): N 125.234 125.234 121.966 3.268 RESID 83 (A): HA 4.217 4.217 3.924 0.293 RESID 83 (A): CA 52.442 52.442 54.637 -2.195 RESID 83 (A): CB 15.287 15.287 17.671 -2.384 RESID 83 (A): H 7.782 7.782 7.744 0.038 RESID 84 (L): N 123.348 123.348 119.962 3.386 RESID 84 (L): HA 4.058 4.058 3.858 0.200 RESID 84 (L): CA 55.499 55.499 58.633 -3.134 RESID 84 (L): CB 39.308 39.308 41.395 -2.087 RESID 84 (L): H 8.590 8.590 7.920 0.670 RESID 85 (L): N 122.872 122.872 118.406 4.466 RESID 85 (L): HA 4.170 4.170 3.967 0.203 RESID 85 (L): CA 55.396 55.396 56.790 -1.394 RESID 85 (L): CB 38.741 38.741 40.169 -1.429 RESID 85 (L): H 7.892 7.892 7.520 0.372 RESID 86 (E): N 122.713 122.713 118.750 3.963 RESID 86 (E): HA 4.085 4.085 3.942 0.143 RESID 86 (E): CA 56.745 56.745 59.217 -2.472 RESID 86 (E): CB 26.903 26.903 29.571 -2.668 RESID 86 (E): H 8.124 8.124 8.398 -0.274 RESID 87 (A): N 123.163 123.163 121.952 1.211 RESID 87 (A): HA 4.141 4.141 4.040 0.101 RESID 87 (A): CA 52.268 52.268 54.885 -2.617 RESID 87 (A): CB 15.632 15.632 18.556 -2.924 RESID 87 (A): H 7.765 7.765 7.377 0.388 RESID 88 (E): N 121.945 121.945 117.466 4.479 RESID 88 (E): HA 4.084 4.084 4.120 -0.036 RESID 88 (E): CA 56.935 56.935 58.355 -1.421 RESID 88 (E): CB 28.027 28.027 29.313 -1.286 RESID 88 (E): H 7.846 7.846 7.696 0.150 RESID 89 (E): N 117.978 117.978 119.973 -1.995 RESID 89 (E): HA 4.093 4.093 4.027 0.066 RESID 89 (E): CA 55.214 55.214 59.566 -4.352 RESID 89 (E): CB 27.407 27.407 29.055 -1.648 RESID 89 (E): H 7.634 7.634 8.427 -0.793 RESID 90 (K): N 117.519 117.519 115.564 1.955 RESID 90 (K): HA 4.431 4.431 4.272 0.159 RESID 90 (K): CA 53.018 53.018 55.863 -2.845 RESID 90 (K): CB 31.031 31.031 32.164 -1.133 RESID 90 (K): H 7.247 7.247 7.641 -0.394 RESID 91 (D): N 124.888 124.888 123.952 0.936 RESID 91 (D): HA 4.683 4.683 4.614 0.069 RESID 91 (D): CA 51.199 51.199 54.381 -3.182 RESID 91 (D): CB 39.581 39.581 42.128 -2.547 RESID 91 (D): H 7.370 7.370 7.470 -0.100 RESID 92 (K): N 129.311 129.311 128.701 0.610 RESID 92 (K): HA 4.013 4.013 3.928 0.085 RESID 92 (K): CA 57.216 57.216 59.661 -2.445 RESID 92 (K): CB 30.015 30.015 32.553 -2.538 RESID 92 (K): H 8.795 8.795 8.794 0.001 RESID 93 (S): N 118.112 118.112 113.507 4.605 RESID 93 (S): HA 4.439 4.439 4.457 -0.018 RESID 93 (S): CA 58.945 58.945 60.770 -1.825 RESID 93 (S): CB 60.278 60.278 63.391 -3.113 RESID 93 (S): H 8.488 8.488 8.450 0.038 RESID 94 (I): N 128.950 128.950 121.867 7.083 RESID 94 (I): HA 3.482 3.482 3.801 -0.319 RESID 94 (I): CA 62.349 62.349 64.029 -1.680 RESID 94 (I): CB 34.753 34.753 38.684 -3.931 RESID 94 (I): H 7.722 7.722 7.455 0.267 RESID 95 (I): N 123.598 123.598 121.656 1.942 RESID 95 (I): HA 3.595 3.595 3.457 0.138 RESID 95 (I): CA 62.747 62.747 66.248 -3.501 RESID 95 (I): CB 35.972 35.972 37.639 -1.667 RESID 95 (I): H 8.378 8.378 8.545 -0.167 RESID 96 (E): N 118.317 118.317 118.370 -0.053 RESID 96 (E): HA 3.984 3.984 3.911 0.073 RESID 96 (E): CA 56.495 56.495 59.071 -2.576 RESID 96 (E): CB 27.173 27.173 29.133 -1.960 RESID 96 (E): H 7.680 7.680 8.285 -0.605 RESID 97 (A): N 124.797 124.797 121.128 3.669 RESID 97 (A): HA 3.825 3.825 3.981 -0.156 RESID 97 (A): CA 52.297 52.297 53.423 -1.126 RESID 97 (A): CB 14.989 14.989 18.548 -3.559 RESID 97 (A): H 7.383 7.383 7.342 0.041 RESID 98 (R): N 115.469 115.469 117.150 -1.681 RESID 98 (R): HA 4.306 4.306 4.265 0.041 RESID 98 (R): CA 56.490 56.490 58.448 -1.958 RESID 98 (R): CB 28.238 28.238 29.983 -1.745 RESID 98 (R): H 8.229 8.229 8.122 0.107 RESID 99 (K): N 120.219 120.219 117.532 2.687 RESID 99 (K): HA 4.258 4.258 4.146 0.112 RESID 99 (K): CA 55.241 55.241 57.298 -2.057 RESID 99 (K): CB 30.496 30.496 32.489 -1.992 RESID 99 (K): H 7.270 7.270 7.468 -0.198 RESID 100 (L): N 123.800 123.800 118.881 4.919 RESID 100 (L): HA 4.341 4.341 4.216 0.125 RESID 100 (L): CA 52.079 52.079 55.550 -3.471 RESID 100 (L): CB 39.131 39.131 42.068 -2.937 RESID 100 (L): H 7.837 7.837 7.574 0.263 RESID 101 (A): N 130.512 130.512 122.526 7.986 RESID 101 (A): HA 4.376 4.376 4.549 -0.173 RESID 101 (A): CA 50.404 50.404 52.431 -2.027 RESID 101 (A): CB 15.796 15.796 19.395 -3.599 RESID 101 (A): H 8.213 8.213 8.882 -0.669 RESID 102 (G): N 110.659 110.659 105.876 4.783 RESID 102 (G): CA 43.893 43.893 45.266 -1.373 RESID 102 (G): H 8.738 8.738 8.226 0.512 RESID 103 (F): N 123.097 123.097 121.222 1.875 RESID 103 (F): HA 5.220 5.220 5.313 -0.093 RESID 103 (F): CA 53.768 53.768 56.336 -2.568 RESID 103 (F): CB 40.574 40.574 42.630 -2.057 RESID 103 (F): H 7.514 7.514 7.755 -0.241 RESID 104 (K): N 130.652 130.652 126.281 4.371 RESID 104 (K): HA 4.120 4.120 4.307 -0.187 RESID 104 (K): CA 52.979 52.979 54.773 -1.794 RESID 104 (K): CB 34.237 34.237 36.889 -2.652 RESID 104 (K): H 7.473 7.473 7.750 -0.277 RESID 105 (L): N 127.372 127.372 123.202 4.170 RESID 105 (L): HA 4.996 4.996 5.009 -0.013 RESID 105 (L): CA 51.736 51.736 53.371 -1.635 RESID 105 (L): CB 43.964 43.964 45.255 -1.291 RESID 105 (L): H 8.393 8.393 8.326 0.067 RESID 106 (E): N 129.358 129.358 125.959 3.399 RESID 106 (E): HA 4.844 4.844 4.748 0.096 RESID 106 (E): CA 52.790 52.790 54.885 -2.095 RESID 106 (E): CB 31.628 31.628 34.179 -2.551 RESID 106 (E): H 8.849 8.849 8.951 -0.102 RESID 107 (T): N 131.118 131.118 116.719 14.399 RESID 107 (T): HA 5.110 5.110 5.140 -0.030 RESID 107 (T): CA 59.832 59.832 60.767 -0.935 RESID 107 (T): CB 66.671 66.671 71.435 -4.764 RESID 107 (T): H 9.433 9.433 8.350 1.083 RESID 108 (K): N 129.114 129.114 122.501 6.613 RESID 108 (K): HA 4.824 4.824 4.711 0.113 RESID 108 (K): CA 52.194 52.194 55.518 -3.324 RESID 108 (K): CB 34.388 34.388 35.967 -1.579 RESID 108 (K): H 9.410 9.410 9.073 0.337 RESID 109 (L): N 129.323 129.323 126.227 3.096 RESID 109 (L): HA 4.704 4.704 4.651 0.053 RESID 109 (L): CA 52.108 52.108 54.351 -2.243 RESID 109 (L): CB 39.655 39.655 42.344 -2.689 RESID 109 (L): H 8.862 8.862 8.716 0.146 RESID 110 (L): N 129.123 129.123 126.679 2.444 RESID 110 (L): HA 4.223 4.223 4.155 0.068 RESID 110 (L): CA 53.782 53.782 56.637 -2.855 RESID 110 (L): CB 40.661 40.661 42.218 -1.557 RESID 110 (L): H 8.373 8.373 8.137 0.236 RESID 111 (S): N 114.587 114.587 111.388 3.199 RESID 111 (S): HA 4.557 4.557 4.630 -0.073 RESID 111 (S): CA 53.889 53.889 57.379 -3.490 RESID 111 (S): CB 61.830 61.830 64.722 -2.892 RESID 111 (S): H 8.400 8.400 7.714 0.686 RESID 112 (A): N 118.269 118.269 122.684 -4.415 RESID 112 (A): HA 4.309 4.309 4.362 -0.053 RESID 112 (A): CA 51.214 51.214 54.139 -2.925 RESID 112 (A): CB 16.588 16.588 18.527 -1.939 RESID 112 (A): H 8.556 8.556 8.577 -0.021 RESID 113 (T): N 102.878 102.878 103.018 -0.140 RESID 113 (T): HA 4.662 4.662 4.438 0.224 RESID 113 (T): CA 58.689 58.689 62.057 -3.368 RESID 113 (T): CB 67.905 67.905 69.508 -1.603 RESID 113 (T): H 8.065 8.065 7.718 0.347 RESID 114 (E): N 126.514 126.514 120.372 6.142 RESID 114 (E): HA 5.014 5.014 4.795 0.219 RESID 114 (E): CA 54.007 54.007 56.190 -2.183 RESID 114 (E): CB 32.913 32.913 34.240 -1.327 RESID 114 (E): H 7.357 7.357 7.509 -0.152 RESID 115 (L): N 128.058 128.058 116.835 11.223 RESID 115 (L): HA 4.922 4.922 5.279 -0.357 RESID 115 (L): CA 51.324 51.324 53.301 -1.977 RESID 115 (L): CB 44.139 44.139 46.211 -2.072 RESID 115 (L): H 8.930 8.930 8.098 0.832 RESID 116 (Q): N 126.540 126.540 119.193 7.347 RESID 116 (Q): HA 5.715 5.715 5.231 0.484 RESID 116 (Q): CA 51.700 51.700 54.362 -2.662 RESID 116 (Q): CB 32.292 32.292 33.414 -1.122 RESID 116 (Q): H 9.221 9.221 8.986 0.235 RESID 117 (T): N 125.213 125.213 121.209 4.004 RESID 117 (T): HA 5.353 5.353 5.235 0.118 RESID 117 (T): CA 58.926 58.926 60.780 -1.854 RESID 117 (T): CB 68.948 68.948 72.041 -3.093 RESID 117 (T): H 9.030 9.030 8.848 0.182 RESID 118 (T): N 127.799 127.799 119.340 8.459 RESID 118 (T): HA 5.527 5.527 5.129 0.398 RESID 118 (T): CA 59.201 59.201 62.075 -2.874 RESID 118 (T): CB 67.721 67.721 72.229 -4.508 RESID 118 (T): H 9.459 9.459 8.933 0.526 RESID 119 (T): N 129.258 129.258 122.330 6.928 RESID 119 (T): HA 4.885 4.885 4.913 -0.028 RESID 119 (T): CA 58.463 58.463 60.970 -2.507 RESID 119 (T): CB 67.459 67.459 70.756 -3.297 RESID 119 (T): H 9.147 9.147 8.785 0.362 RESID 120 (S): N 123.389 123.389 117.768 5.621 RESID 120 (S): HA 5.328 5.328 5.302 0.026 RESID 120 (S): CA 54.386 54.386 55.700 -1.314 RESID 120 (S): CB 63.031 63.031 65.148 -2.117 RESID 120 (S): H 8.786 8.786 8.467 0.319 RESID 121 (F): N 121.245 121.245 120.604 0.641 RESID 121 (F): HA 5.112 5.112 4.923 0.189 RESID 121 (F): CA 53.192 53.192 56.676 -3.484 RESID 121 (F): CB 40.265 40.265 41.966 -1.701 RESID 121 (F): H 8.831 8.831 8.962 -0.131 RESID 122 (D): N 124.765 124.765 125.724 -0.959 RESID 122 (D): HA 4.840 4.840 4.963 -0.123 RESID 122 (D): CA 49.837 49.837 53.681 -3.844 RESID 122 (D): CB 38.485 38.485 40.841 -2.356 RESID 122 (D): H 8.819 8.819 8.932 -0.113 RESID 123 (F): N 124.303 124.303 122.820 1.483 RESID 123 (F): HA 4.674 4.674 4.301 0.373 RESID 123 (F): CA 57.798 57.798 61.220 -3.422 RESID 123 (F): CB 35.540 35.540 38.818 -3.278 RESID 123 (F): H 8.262 8.262 8.125 0.137 RESID 124 (Q): N 120.792 120.792 117.010 3.782 RESID 124 (Q): HA 4.434 4.434 4.236 0.198 RESID 124 (Q): CA 56.083 56.083 58.352 -2.269 RESID 124 (Q): CB 27.129 27.129 29.086 -1.957 RESID 124 (Q): H 8.954 8.954 8.541 0.413 RESID 125 (V): N 114.091 114.091 110.935 3.156 RESID 125 (V): HA 4.409 4.409 4.416 -0.007 RESID 125 (V): CA 59.298 59.298 62.515 -3.217 RESID 125 (V): CB 32.572 32.572 33.876 -1.304 RESID 125 (V): H 7.026 7.026 7.917 -0.891 RESID 126 (L): N 125.158 125.158 123.718 1.440 RESID 126 (L): HA 4.475 4.475 4.335 0.140 RESID 126 (L): CA 53.175 53.175 55.639 -2.464 RESID 126 (L): CB 42.054 42.054 43.156 -1.102 RESID 126 (L): H 8.106 8.106 7.914 0.192 RESID 127 (D): N 130.026 130.026 127.623 2.403 RESID 127 (D): HA 4.841 4.841 4.688 0.153 RESID 127 (D): CA 50.198 50.198 54.982 -4.784 RESID 127 (D): CB 37.689 37.689 39.556 -1.867 RESID 127 (D): H 9.129 9.129 8.589 0.540 RESID 128 (V): N 128.833 128.833 124.199 4.634 RESID 128 (V): HA 3.524 3.524 3.722 -0.198 RESID 128 (V): CA 63.668 63.668 65.943 -2.275 RESID 128 (V): CB 29.495 29.495 32.261 -2.766 RESID 128 (V): H 8.288 8.288 7.657 0.631 RESID 129 (K): N 123.914 123.914 118.256 5.658 RESID 129 (K): HA 4.043 4.043 4.202 -0.159 RESID 129 (K): CA 56.789 56.789 58.595 -1.806 RESID 129 (K): CB 28.937 28.937 31.756 -2.819 RESID 129 (K): H 8.226 8.226 8.301 -0.075 RESID 130 (K): N 121.888 121.888 118.014 3.874 RESID 130 (K): HA 4.085 4.085 4.195 -0.110 RESID 130 (K): CA 56.146 56.146 58.382 -2.236 RESID 130 (K): CB 30.340 30.340 33.066 -2.726 RESID 130 (K): H 7.590 7.590 7.570 0.020 RESID 131 (A): N 123.088 123.088 123.531 -0.443 RESID 131 (A): HA 3.927 3.927 4.045 -0.118 RESID 131 (A): CA 52.402 52.402 55.319 -2.917 RESID 131 (A): CB 16.447 16.447 18.115 -1.668 RESID 131 (A): H 8.506 8.506 8.441 0.065 RESID 132 (S): N 110.456 110.456 111.658 -1.202 RESID 132 (S): HA 4.117 4.117 4.234 -0.117 RESID 132 (S): CA 58.289 58.289 61.041 -2.752 RESID 132 (S): CB 61.034 61.034 63.320 -2.286 RESID 132 (S): H 7.986 7.986 7.874 0.112 RESID 133 (Q): N 119.034 119.034 116.122 2.912 RESID 133 (Q): HA 4.402 4.402 4.538 -0.136 RESID 133 (Q): CA 52.525 52.525 54.664 -2.139 RESID 133 (Q): CB 27.234 27.234 29.810 -2.576 RESID 133 (Q): H 7.233 7.233 7.645 -0.412 RESID 134 (L): N 123.291 123.291 121.941 1.350 RESID 134 (L): HA 4.393 4.393 4.458 -0.065 RESID 134 (L): CA 52.316 52.316 54.447 -2.131 RESID 134 (L): CB 38.847 38.847 42.795 -3.948 RESID 134 (L): H 7.411 7.411 7.579 -0.168 RESID 135 (E): N 128.446 128.446 122.668 5.778 RESID 135 (E): HA 3.946 3.946 3.912 0.034 RESID 135 (E): CA 57.384 57.384 59.568 -2.184 RESID 135 (E): CB 27.296 27.296 29.802 -2.506 RESID 135 (E): H 8.986 8.986 8.964 0.022 RESID 136 (H): N 117.593 117.593 117.137 0.456 RESID 136 (H): HA 4.383 4.383 4.381 0.002 RESID 136 (H): CA 56.685 56.685 58.566 -1.881 RESID 136 (H): CB 28.413 28.413 29.914 -1.501 RESID 136 (H): H 9.226 9.226 8.177 1.049 RESID 137 (L): N 115.463 115.463 116.796 -1.333 RESID 137 (L): HA 4.507 4.507 4.675 -0.168 RESID 137 (L): CA 51.948 51.948 54.465 -2.517 RESID 137 (L): CB 39.807 39.807 42.685 -2.878 RESID 137 (L): H 7.090 7.090 7.629 -0.539 RESID 138 (K): N 124.686 124.686 121.590 3.096 RESID 138 (K): HA 4.169 4.169 4.018 0.151 RESID 138 (K): CA 57.158 57.158 58.833 -1.675 RESID 138 (K): CB 30.088 30.088 31.664 -1.576 RESID 138 (K): H 7.698 7.698 8.060 -0.362 RESID 139 (N): N 118.077 118.077 115.480 2.597 RESID 139 (N): HA 4.673 4.673 4.624 0.049 RESID 139 (N): CA 51.782 51.782 53.687 -1.905 RESID 139 (N): CB 35.817 35.817 38.634 -2.817 RESID 139 (N): H 8.485 8.485 8.646 -0.161 RESID 140 (I): N 120.880 120.880 116.881 3.999 RESID 140 (I): HA 4.030 4.030 4.355 -0.325 RESID 140 (I): CA 59.566 59.566 60.149 -0.583 RESID 140 (I): CB 35.774 35.774 40.808 -5.034 RESID 140 (I): H 7.549 7.549 7.392 0.157 RESID 141 (G): N 110.676 110.676 110.483 0.193 RESID 141 (G): CA 44.664 44.664 44.172 0.492 RESID 141 (G): H 7.663 7.663 8.222 -0.559 RESID 142 (L): N 123.857 123.857 126.094 -2.237 RESID 142 (L): HA 3.693 3.693 3.862 -0.169 RESID 142 (L): CA 55.193 55.193 56.884 -1.691 RESID 142 (L): CB 40.609 40.609 41.492 -0.883 RESID 142 (L): H 8.496 8.496 8.166 0.330 RESID 143 (E): N 118.407 118.407 119.171 -0.764 RESID 143 (E): HA 3.786 3.786 3.885 -0.099 RESID 143 (E): CA 57.222 57.222 59.301 -2.079 RESID 143 (E): CB 26.513 26.513 29.144 -2.631 RESID 143 (E): H 8.672 8.672 8.061 0.611 RESID 144 (N): N 118.477 118.477 117.423 1.054 RESID 144 (N): HA 4.442 4.442 4.450 -0.008 RESID 144 (N): CA 52.712 52.712 55.834 -3.122 RESID 144 (N): CB 35.955 35.955 38.573 -2.618 RESID 144 (N): H 7.656 7.656 8.160 -0.504 RESID 145 (L): N 125.354 125.354 121.765 3.589 RESID 145 (L): HA 3.797 3.797 3.677 0.120 RESID 145 (L): CA 56.323 56.323 57.759 -1.436 RESID 145 (L): CB 39.573 39.573 41.704 -2.131 RESID 145 (L): H 7.758 7.758 7.931 -0.173 RESID 146 (L): N 116.372 116.372 114.008 2.364 RESID 146 (L): HA 3.876 3.876 3.456 0.420 RESID 146 (L): CA 53.243 53.243 55.589 -2.346 RESID 146 (L): CB 38.897 38.897 41.197 -2.300 RESID 146 (L): H 7.242 7.242 7.117 0.125 RESID 147 (K): N 120.054 120.054 119.927 0.127 RESID 147 (K): HA 4.312 4.312 4.162 0.150 RESID 147 (K): CA 54.623 54.623 56.159 -1.536 RESID 147 (K): CB 30.260 30.260 30.788 -0.528 RESID 147 (K): H 7.185 7.185 7.425 -0.240 RESID 148 (N): N 119.498 119.498 116.362 3.136 RESID 148 (N): HA 4.962 4.962 4.763 0.199 RESID 148 (N): CA 49.774 49.774 51.957 -2.183 RESID 148 (N): CB 39.486 39.486 40.324 -0.838 RESID 148 (N): H 7.698 7.698 7.815 -0.117 RESID 149 (E): N 122.834 122.834 118.063 4.771 RESID 149 (E): HA 4.601 4.601 4.504 0.097 RESID 149 (E): CA 52.219 52.219 54.508 -2.289 RESID 149 (E): CB 26.810 26.810 29.091 -2.281 RESID 149 (E): H 8.767 8.767 8.726 0.041 RESID 150 (P): HA 3.608 3.608 3.377 0.231 RESID 150 (P): CA 63.242 63.242 64.251 -1.009 RESID 150 (P): CB 28.095 28.095 31.293 -3.198 RESID 151 (S): N 112.839 112.839 110.055 2.784 RESID 151 (S): HA 3.835 3.835 4.543 -0.708 RESID 151 (S): CA 59.270 59.270 57.987 1.283 RESID 151 (S): CB 59.451 59.451 63.848 -4.397 RESID 151 (S): H 8.519 8.519 7.756 0.763 RESID 152 (K): N 126.710 126.710 124.943 1.767 RESID 152 (K): HA 4.248 4.248 4.047 0.201 RESID 152 (K): CA 55.765 55.765 59.398 -3.634 RESID 152 (K): CB 30.257 30.257 32.649 -2.392 RESID 152 (K): H 7.006 7.006 7.660 -0.654 RESID 153 (Y): N 123.239 123.239 117.648 5.591 RESID 153 (Y): HA 4.258 4.258 4.396 -0.138 RESID 153 (Y): CA 59.309 59.309 58.565 0.744 RESID 153 (Y): CB 36.334 36.334 37.351 -1.017 RESID 153 (Y): H 8.058 8.058 9.157 -1.099 RESID 154 (I): N 120.253 120.253 121.062 -0.809 RESID 154 (I): HA 3.373 3.373 3.367 0.006 RESID 154 (I): CA 63.114 63.114 64.976 -1.862 RESID 154 (I): CB 35.948 35.948 37.074 -1.126 RESID 154 (I): H 8.193 8.193 8.027 0.166 RESID 155 (S): N 117.178 117.178 114.141 3.037 RESID 155 (S): HA 4.091 4.091 4.138 -0.047 RESID 155 (S): CA 59.961 59.961 61.834 -1.873 RESID 155 (S): CB 60.148 60.148 62.762 -2.614 RESID 155 (S): H 8.020 8.020 7.898 0.122 RESID 156 (D): N 125.479 125.479 119.798 5.681 RESID 156 (D): HA 4.427 4.427 4.560 -0.133 RESID 156 (D): CA 54.760 54.760 56.575 -1.815 RESID 156 (D): CB 37.873 37.873 41.149 -3.276 RESID 156 (D): H 8.638 8.638 7.481 1.157 RESID 157 (R): N 121.542 121.542 119.883 1.659 RESID 157 (R): HA 4.111 4.111 3.997 0.114 RESID 157 (R): CA 55.928 55.928 58.357 -2.429 RESID 157 (R): CB 27.816 27.816 29.730 -1.914 RESID 157 (R): H 7.888 7.888 7.586 0.302 RESID 158 (L): N 124.257 124.257 119.648 4.609 RESID 158 (L): HA 4.271 4.271 4.186 0.085 RESID 158 (L): CA 55.213 55.213 58.348 -3.135 RESID 158 (L): CB 38.945 38.945 41.477 -2.531 RESID 158 (L): H 8.442 8.442 7.684 0.758 RESID 159 (A): N 124.146 124.146 120.859 3.287 RESID 159 (A): HA 4.332 4.332 4.093 0.239 RESID 159 (A): CA 51.432 51.432 54.587 -3.155 RESID 159 (A): CB 15.907 15.907 18.094 -2.187 RESID 159 (A): H 8.086 8.086 7.786 0.300 RESID 160 (N): N 118.093 118.093 115.585 2.508 RESID 160 (N): HA 4.992 4.992 4.746 0.246 RESID 160 (N): CA 50.577 50.577 53.148 -2.571 RESID 160 (N): CB 37.733 37.733 39.453 -1.720 RESID 160 (N): H 7.445 7.445 7.832 -0.387 RESID 161 (G): N 108.365 108.365 107.193 1.172 RESID 161 (G): CA 43.646 43.646 44.885 -1.239 RESID 161 (G): H 7.743 7.743 8.177 -0.434 RESID 162 (A): N 123.928 123.928 122.330 1.598 RESID 162 (A): HA 4.873 4.873 4.874 -0.001 RESID 162 (A): CA 49.526 49.526 51.633 -2.107 RESID 162 (A): CB 18.060 18.060 20.624 -2.564 RESID 162 (A): H 8.035 8.035 7.442 0.593 RESID 163 (T): N 113.286 113.286 112.527 0.759 RESID 163 (T): HA 4.703 4.703 4.668 0.035 RESID 163 (T): CA 57.791 57.791 60.755 -2.964 RESID 163 (T): CB 68.974 68.974 71.475 -2.501 RESID 163 (T): H 8.451 8.451 8.261 0.190 RESID 164 (E): N 125.905 125.905 121.100 4.805 RESID 164 (E): HA 5.060 5.060 4.746 0.314 RESID 164 (E): CA 53.585 53.585 55.405 -1.820 RESID 164 (E): CB 29.211 29.211 31.334 -2.123 RESID 164 (E): H 8.716 8.716 8.543 0.173 N HA C CA CB H RESID 3 (A): -0.506 -0.200 ----- -1.648 -4.040 -0.264 RESID 4 (T): 1.131 -0.278 ----- -2.451 -3.136 -0.172 RESID 5 (K): 3.570 -0.115 ----- -2.890 -2.470 -0.236 RESID 6 (T): 1.387 -0.177 ----- -2.234 -2.901 0.058 RESID 7 (E): 3.801 -0.384 ----- -0.840 -4.900 0.116 RESID 8 (K): 3.851 ----- ----- -1.196 -3.646 -0.052 RESID 9 (D): 1.407 -0.453 ----- -1.805 -1.775 -0.347 RESID 10 (T): 1.881 -0.298 ----- -2.057 -2.275 -0.165 RESID 11 (L): 5.818 -0.514 ----- -1.518 -5.103 0.113 RESID 12 (Q): 6.032 -0.171 ----- -1.404 -3.640 -0.014 RESID 13 (S): 3.601 -0.103 ----- -1.934 -2.478 -0.330 RESID 14 (A): 6.214 -0.085 ----- -1.840 -2.798 0.071 RESID 15 (L): 6.717 -0.480 ----- -2.368 -3.704 -0.600 RESID 16 (P): ----- -0.108 ----- -2.087 -2.854 ----- RESID 17 (V): 4.756 -0.235 ----- -1.190 -3.787 -0.345 RESID 18 (I): 4.942 -0.428 ----- -2.849 -3.299 -0.418 RESID 19 (E): 8.198 -0.260 ----- -1.515 -4.083 -0.461 RESID 20 (N): 3.202 -0.116 ----- -3.091 -2.978 -0.171 RESID 21 (A): 1.213 -0.138 ----- -1.566 -3.535 -0.116 RESID 22 (E): 2.156 -0.006 ----- -2.368 -1.255 0.161 RESID 23 (K): 0.507 -0.153 ----- -0.939 -4.139 0.462 RESID 24 (N): 1.030 0.083 ----- -2.900 -1.957 0.159 RESID 25 (T): 5.278 0.271 ----- -3.702 -1.810 -0.516 RESID 26 (V): 4.256 -0.276 ----- 0.706 -4.702 0.314 RESID 27 (V): 11.792 -0.592 ----- -0.517 -3.524 -0.073 RESID 28 (T): 9.720 0.775 ----- -1.029 -2.217 0.196 RESID 29 (K): 5.318 0.358 ----- -3.525 0.844 0.770 RESID 30 (T): 7.220 0.474 ----- -2.466 -2.922 0.739 RESID 31 (L): 2.295 0.221 ----- -2.795 -0.481 0.562 RESID 32 (V): 2.207 0.391 ----- -2.574 -1.747 0.726 RESID 33 (L): 3.921 0.053 ----- -0.598 -3.557 0.724 RESID 34 (P): ----- 0.045 ----- -2.083 -2.504 ----- RESID 35 (K): 9.692 -0.042 ----- -1.583 -2.053 0.308 RESID 36 (S): 7.584 0.164 ----- -2.857 -1.854 0.511 RESID 37 (D): 4.748 0.228 ----- -2.513 -2.070 0.275 RESID 38 (D): -0.780 -0.161 ----- -3.418 -4.007 -0.022 RESID 39 (G): 4.345 ----- ----- -2.383 ----- -0.058 RESID 40 (S): 6.372 -0.166 ----- -0.727 -4.202 0.606 RESID 41 (Q): 0.468 0.130 ----- -0.734 -3.033 -0.074 RESID 42 (Q): 13.232 0.536 ----- -2.254 -2.687 0.553 RESID 43 (T): 6.691 0.098 ----- -1.967 -3.170 0.626 RESID 44 (Q): 4.523 0.468 ----- -3.128 -3.504 1.176 RESID 45 (T): 1.698 0.554 ----- -2.468 -2.237 0.386 RESID 46 (I): 4.582 0.368 ----- -2.237 0.405 1.563 RESID 47 (T): 0.577 1.205 ----- -3.950 -1.338 0.331 RESID 48 (Y): 5.221 0.160 ----- -2.244 -2.213 0.966 RESID 49 (K): 3.132 0.095 ----- -3.692 -0.247 -0.360 RESID 50 (D): 8.825 -0.555 ----- 0.242 -5.598 1.328 RESID 51 (K): 6.397 0.120 ----- -2.462 -3.915 0.396 RESID 52 (T): 6.101 0.169 ----- -1.853 -2.420 0.986 RESID 53 (F): 5.382 -0.165 ----- -1.309 0.300 0.440 RESID 54 (L): -1.447 0.612 ----- -3.671 -2.149 0.859 RESID 55 (S): 5.738 -0.235 ----- -1.048 -3.233 1.032 RESID 56 (L): 2.071 -0.022 ----- -2.550 -1.401 -0.398 RESID 57 (A): 4.270 -0.017 ----- -1.527 -3.847 0.277 RESID 58 (I): 5.413 -0.072 ----- -2.153 -2.425 0.606 RESID 59 (Q): 5.523 0.318 ----- -3.524 -1.372 0.896 RESID 60 (Q): 9.933 0.149 ----- -2.925 -3.799 0.390 RESID 61 (K): 6.176 0.168 ----- -2.445 -4.101 -0.108 RESID 62 (R): 3.956 -0.079 ----- -1.790 -2.036 1.092 RESID 63 (P): ----- 0.499 ----- -3.130 -2.438 ----- RESID 64 (V): 4.007 -0.124 ----- -2.372 -2.343 -0.132 RESID 65 (S): 8.757 -0.212 ----- -2.401 -3.329 0.048 RESID 66 (D): 1.191 -0.001 ----- -1.765 -2.918 0.184 RESID 67 (E): 5.428 0.056 ----- -0.807 -2.746 0.190 RESID 68 (L): 7.579 -0.314 ----- -0.620 -3.936 -0.066 RESID 69 (K): 2.171 -0.029 ----- -2.013 -1.836 0.610 RESID 70 (T): 1.968 0.082 ----- -3.128 -1.998 0.234 RESID 71 (Y): 4.948 -0.084 ----- -1.697 -1.735 -0.189 RESID 72 (I): 5.943 -0.165 ----- -1.810 -1.372 1.488 RESID 73 (D): 5.335 -0.100 ----- -1.597 -2.734 0.992 RESID 74 (Q): -0.910 0.194 ----- -3.117 -1.391 -0.623 RESID 75 (H): 1.307 0.143 ----- -2.953 -4.102 0.426 RESID 76 (G): 7.038 ----- ----- -2.953 ----- 1.273 RESID 77 (V): 3.567 -0.131 ----- -0.943 -1.702 0.325 RESID 78 (E): 5.969 0.021 ----- -1.397 -2.477 -0.050 RESID 79 (E): 3.138 -0.005 ----- -2.628 -2.469 1.056 RESID 80 (T): 3.785 0.192 ----- -1.610 -4.150 -0.152 RESID 81 (Q): 5.086 0.077 ----- -1.972 -2.101 0.892 RESID 82 (K): 1.318 0.121 ----- -1.138 -1.332 -0.114 RESID 83 (A): 3.268 0.293 ----- -2.195 -2.384 0.038 RESID 84 (L): 3.386 0.200 ----- -3.134 -2.087 0.670 RESID 85 (L): 4.466 0.203 ----- -1.394 -1.429 0.372 RESID 86 (E): 3.963 0.143 ----- -2.472 -2.668 -0.274 RESID 87 (A): 1.211 0.101 ----- -2.617 -2.924 0.388 RESID 88 (E): 4.479 -0.036 ----- -1.421 -1.286 0.150 RESID 89 (E): -1.995 0.066 ----- -4.352 -1.648 -0.793 RESID 90 (K): 1.955 0.159 ----- -2.845 -1.133 -0.394 RESID 91 (D): 0.936 0.069 ----- -3.182 -2.547 -0.100 RESID 92 (K): 0.610 0.085 ----- -2.445 -2.538 0.001 RESID 93 (S): 4.605 -0.018 ----- -1.825 -3.113 0.038 RESID 94 (I): 7.083 -0.319 ----- -1.680 -3.931 0.267 RESID 95 (I): 1.942 0.138 ----- -3.501 -1.667 -0.167 RESID 96 (E): -0.053 0.073 ----- -2.576 -1.960 -0.605 RESID 97 (A): 3.669 -0.156 ----- -1.126 -3.559 0.041 RESID 98 (R): -1.681 0.041 ----- -1.958 -1.745 0.107 RESID 99 (K): 2.687 0.112 ----- -2.057 -1.992 -0.198 RESID 100 (L): 4.919 0.125 ----- -3.471 -2.937 0.263 RESID 101 (A): 7.986 -0.173 ----- -2.027 -3.599 -0.669 RESID 102 (G): 4.783 ----- ----- -1.373 ----- 0.512 RESID 103 (F): 1.875 -0.093 ----- -2.568 -2.057 -0.241 RESID 104 (K): 4.371 -0.187 ----- -1.794 -2.652 -0.277 RESID 105 (L): 4.170 -0.013 ----- -1.635 -1.291 0.067 RESID 106 (E): 3.399 0.096 ----- -2.095 -2.551 -0.102 RESID 107 (T): 14.399 -0.030 ----- -0.935 -4.764 1.083 RESID 108 (K): 6.613 0.113 ----- -3.324 -1.579 0.337 RESID 109 (L): 3.096 0.053 ----- -2.243 -2.689 0.146 RESID 110 (L): 2.444 0.068 ----- -2.855 -1.557 0.236 RESID 111 (S): 3.199 -0.073 ----- -3.490 -2.892 0.686 RESID 112 (A): -4.415 -0.053 ----- -2.925 -1.939 -0.021 RESID 113 (T): -0.140 0.224 ----- -3.368 -1.603 0.347 RESID 114 (E): 6.142 0.219 ----- -2.183 -1.327 -0.152 RESID 115 (L): 11.223 -0.357 ----- -1.977 -2.072 0.832 RESID 116 (Q): 7.347 0.484 ----- -2.662 -1.122 0.235 RESID 117 (T): 4.004 0.118 ----- -1.854 -3.093 0.182 RESID 118 (T): 8.459 0.398 ----- -2.874 -4.508 0.526 RESID 119 (T): 6.928 -0.028 ----- -2.507 -3.297 0.362 RESID 120 (S): 5.621 0.026 ----- -1.314 -2.117 0.319 RESID 121 (F): 0.641 0.189 ----- -3.484 -1.701 -0.131 RESID 122 (D): -0.959 -0.123 ----- -3.844 -2.356 -0.113 RESID 123 (F): 1.483 0.373 ----- -3.422 -3.278 0.137 RESID 124 (Q): 3.782 0.198 ----- -2.269 -1.957 0.413 RESID 125 (V): 3.156 -0.007 ----- -3.217 -1.304 -0.891 RESID 126 (L): 1.440 0.140 ----- -2.464 -1.102 0.192 RESID 127 (D): 2.403 0.153 ----- -4.784 -1.867 0.540 RESID 128 (V): 4.634 -0.198 ----- -2.275 -2.766 0.631 RESID 129 (K): 5.658 -0.159 ----- -1.806 -2.819 -0.075 RESID 130 (K): 3.874 -0.110 ----- -2.236 -2.726 0.020 RESID 131 (A): -0.443 -0.118 ----- -2.917 -1.668 0.065 RESID 132 (S): -1.202 -0.117 ----- -2.752 -2.286 0.112 RESID 133 (Q): 2.912 -0.136 ----- -2.139 -2.576 -0.412 RESID 134 (L): 1.350 -0.065 ----- -2.131 -3.948 -0.168 RESID 135 (E): 5.778 0.034 ----- -2.184 -2.506 0.022 RESID 136 (H): 0.456 0.002 ----- -1.881 -1.501 1.049 RESID 137 (L): -1.333 -0.168 ----- -2.517 -2.878 -0.539 RESID 138 (K): 3.096 0.151 ----- -1.675 -1.576 -0.362 RESID 139 (N): 2.597 0.049 ----- -1.905 -2.817 -0.161 RESID 140 (I): 3.999 -0.325 ----- -0.583 -5.034 0.157 RESID 141 (G): 0.193 ----- ----- 0.492 ----- -0.559 RESID 142 (L): -2.237 -0.169 ----- -1.691 -0.883 0.330 RESID 143 (E): -0.764 -0.099 ----- -2.079 -2.631 0.611 RESID 144 (N): 1.054 -0.008 ----- -3.122 -2.618 -0.504 RESID 145 (L): 3.589 0.120 ----- -1.436 -2.131 -0.173 RESID 146 (L): 2.364 0.420 ----- -2.346 -2.300 0.125 RESID 147 (K): 0.127 0.150 ----- -1.536 -0.528 -0.240 RESID 148 (N): 3.136 0.199 ----- -2.183 -0.838 -0.117 RESID 149 (E): 4.771 0.097 ----- -2.289 -2.281 0.041 RESID 150 (P): ----- 0.231 ----- -1.009 -3.198 ----- RESID 151 (S): 2.784 -0.708 ----- 1.283 -4.397 0.763 RESID 152 (K): 1.767 0.201 ----- -3.634 -2.392 -0.654 RESID 153 (Y): 5.591 -0.138 ----- 0.744 -1.017 -1.099 RESID 154 (I): -0.809 0.006 ----- -1.862 -1.126 0.166 RESID 155 (S): 3.037 -0.047 ----- -1.873 -2.614 0.122 RESID 156 (D): 5.681 -0.133 ----- -1.815 -3.276 1.157 RESID 157 (R): 1.659 0.114 ----- -2.429 -1.914 0.302 RESID 158 (L): 4.609 0.085 ----- -3.135 -2.531 0.758 RESID 159 (A): 3.287 0.239 ----- -3.155 -2.187 0.300 RESID 160 (N): 2.508 0.246 ----- -2.571 -1.720 -0.387 RESID 161 (G): 1.172 ----- ----- -1.239 ----- -0.434 RESID 162 (A): 1.598 -0.001 ----- -2.107 -2.564 0.593 RESID 163 (T): 0.759 0.035 ----- -2.964 -2.501 0.190 RESID 164 (E): 4.805 0.314 ----- -1.820 -2.123 0.173 DATA CS_STAT_INFO N RMS: 4.761 ppm Count: 158 Average Difference: -3.683 +/- 3.026 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 157 Average Difference: -0.025 +/- 0.257 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: 2.356 ppm Count: 163 Average Difference: 2.154 +/- 0.958 ppm DATA CS_STAT_INFO CB RMS: 2.738 ppm Count: 158 Average Difference: 2.511 +/- 1.096 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 158 Average Difference: -0.177 +/- 0.492 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.675 4.675 5.204 -0.529 RESID 2 (P): CA 60.808 60.808 62.816 -2.008 RESID 2 (P): CB 30.070 30.070 33.451 -3.381 RESID 3 (A): N 126.741 126.741 122.288 4.453 RESID 3 (A): HA 4.494 4.494 5.106 -0.612 RESID 3 (A): CA 50.202 50.202 51.474 -1.272 RESID 3 (A): CB 16.818 16.818 21.259 -4.441 RESID 3 (A): H 8.440 8.440 8.863 -0.423 RESID 4 (T): N 116.015 116.015 113.183 2.832 RESID 4 (T): HA 4.393 4.393 4.567 -0.174 RESID 4 (T): CA 59.148 59.148 61.615 -2.467 RESID 4 (T): CB 67.580 67.580 70.021 -2.441 RESID 4 (T): H 8.050 8.050 8.001 0.049 RESID 5 (K): N 126.350 126.350 123.532 2.818 RESID 5 (K): HA 4.505 4.505 4.731 -0.226 RESID 5 (K): CA 53.917 53.917 55.756 -1.839 RESID 5 (K): CB 30.684 30.684 33.321 -2.637 RESID 5 (K): H 8.332 8.332 8.482 -0.150 RESID 6 (T): N 118.124 118.124 113.180 4.944 RESID 6 (T): HA 4.440 4.440 4.575 -0.135 RESID 6 (T): CA 59.282 59.282 61.231 -1.949 RESID 6 (T): CB 67.685 67.685 70.344 -2.659 RESID 6 (T): H 8.283 8.283 8.009 0.274 RESID 7 (E): N 125.934 125.934 120.845 5.089 RESID 7 (E): HA 4.344 4.344 4.759 -0.415 RESID 7 (E): CA 54.181 54.181 55.571 -1.390 RESID 7 (E): CB 27.816 27.816 30.899 -3.083 RESID 7 (E): H 8.487 8.487 8.454 0.033 RESID 8 (K): N 123.945 123.945 120.285 3.660 RESID 8 (K): CA 53.935 53.935 56.109 -2.174 RESID 8 (K): CB 30.565 30.565 34.168 -3.603 RESID 8 (K): H 8.278 8.278 8.414 -0.136 RESID 9 (D): N 123.624 123.624 122.286 1.338 RESID 9 (D): HA 4.339 4.339 4.888 -0.549 RESID 9 (D): CA 52.123 52.123 53.496 -1.373 RESID 9 (D): CB 38.933 38.933 42.226 -3.293 RESID 9 (D): H 8.277 8.277 8.444 -0.167 RESID 10 (T): N 116.812 116.812 112.964 3.848 RESID 10 (T): HA 4.349 4.349 4.643 -0.294 RESID 10 (T): CA 59.634 59.634 61.624 -1.990 RESID 10 (T): CB 67.254 67.254 69.176 -1.922 RESID 10 (T): H 8.049 8.049 8.293 -0.244 RESID 11 (L): N 126.610 126.610 123.076 3.534 RESID 11 (L): HA 4.392 4.392 4.820 -0.428 RESID 11 (L): CA 53.078 53.078 54.386 -1.308 RESID 11 (L): CB 39.633 39.633 44.017 -4.384 RESID 11 (L): H 8.191 8.191 8.000 0.191 RESID 12 (Q): N 123.274 123.274 123.566 -0.292 RESID 12 (Q): HA 4.382 4.382 4.679 -0.297 RESID 12 (Q): CA 53.574 53.574 55.665 -2.091 RESID 12 (Q): CB 26.803 26.803 29.593 -2.790 RESID 12 (Q): H 8.280 8.280 8.638 -0.358 RESID 13 (S): N 119.027 119.027 118.056 0.971 RESID 13 (S): HA 4.471 4.471 4.666 -0.195 RESID 13 (S): CA 55.869 55.869 57.589 -1.720 RESID 13 (S): CB 61.424 61.424 64.028 -2.604 RESID 13 (S): H 8.178 8.178 8.224 -0.046 RESID 14 (A): N 128.314 128.314 123.181 5.133 RESID 14 (A): HA 4.434 4.434 4.426 0.008 RESID 14 (A): CA 49.696 49.696 52.479 -2.783 RESID 14 (A): CB 17.081 17.081 19.379 -2.298 RESID 14 (A): H 8.195 8.195 8.482 -0.287 RESID 15 (L): N 125.175 125.175 120.671 4.504 RESID 15 (L): HA 4.640 4.640 4.606 0.034 RESID 15 (L): CA 50.604 50.604 52.880 -2.276 RESID 15 (L): CB 39.467 39.467 43.383 -3.916 RESID 15 (L): H 8.050 8.050 8.094 -0.044 RESID 16 (P): HA 4.504 4.504 4.585 -0.081 RESID 16 (P): CA 60.631 60.631 62.576 -1.945 RESID 16 (P): CB 29.658 29.658 32.095 -2.437 RESID 17 (V): N 123.223 123.223 118.110 5.113 RESID 17 (V): HA 4.134 4.134 4.239 -0.105 RESID 17 (V): CA 59.827 59.827 61.345 -1.518 RESID 17 (V): CB 30.377 30.377 32.248 -1.871 RESID 17 (V): H 8.134 8.134 8.022 0.112 RESID 18 (I): N 127.777 127.777 119.395 8.382 RESID 18 (I): HA 4.243 4.243 4.767 -0.524 RESID 18 (I): CA 58.322 58.322 61.090 -2.768 RESID 18 (I): CB 36.254 36.254 40.226 -3.972 RESID 18 (I): H 8.187 8.187 8.775 -0.588 RESID 19 (E): N 128.148 128.148 122.828 5.320 RESID 19 (E): HA 4.337 4.337 4.708 -0.371 RESID 19 (E): CA 54.091 54.091 55.566 -1.476 RESID 19 (E): CB 28.176 28.176 32.788 -4.612 RESID 19 (E): H 8.475 8.475 8.753 -0.278 RESID 20 (N): N 122.788 122.788 119.639 3.149 RESID 20 (N): HA 4.695 4.695 4.979 -0.284 RESID 20 (N): CA 50.822 50.822 53.674 -2.852 RESID 20 (N): CB 36.366 36.366 39.232 -2.866 RESID 20 (N): H 8.477 8.477 8.665 -0.188 RESID 21 (A): N 127.253 127.253 127.007 0.246 RESID 21 (A): HA 4.321 4.321 4.458 -0.137 RESID 21 (A): CA 50.688 50.688 51.728 -1.040 RESID 21 (A): CB 16.913 16.913 20.300 -3.387 RESID 21 (A): H 8.325 8.325 8.255 0.070 RESID 22 (E): N 122.044 122.044 121.142 0.902 RESID 22 (E): HA 4.293 4.293 4.301 -0.008 RESID 22 (E): CA 54.583 54.583 56.525 -1.942 RESID 22 (E): CB 27.285 27.285 28.978 -1.693 RESID 22 (E): H 8.415 8.415 8.462 -0.047 RESID 23 (K): N 123.622 123.622 122.098 1.524 RESID 23 (K): HA 4.325 4.325 4.414 -0.089 RESID 23 (K): CA 54.496 54.496 56.190 -1.694 RESID 23 (K): CB 30.653 30.653 33.448 -2.795 RESID 23 (K): H 8.127 8.127 8.084 0.043 RESID 24 (N): N 120.652 120.652 118.607 2.045 RESID 24 (N): HA 4.841 4.841 4.859 -0.018 RESID 24 (N): CA 50.663 50.663 52.941 -2.278 RESID 24 (N): CB 36.775 36.775 39.138 -2.363 RESID 24 (N): H 8.424 8.424 8.232 0.192 RESID 25 (T): N 117.102 117.102 113.281 3.821 RESID 25 (T): HA 4.367 4.367 4.328 0.039 RESID 25 (T): CA 59.500 59.500 62.625 -3.125 RESID 25 (T): CB 67.610 67.610 69.154 -1.544 RESID 25 (T): H 7.852 7.852 8.318 -0.466 RESID 26 (V): N 126.491 126.491 125.120 1.371 RESID 26 (V): HA 4.167 4.167 4.355 -0.188 RESID 26 (V): CA 60.193 60.193 61.044 -0.851 RESID 26 (V): CB 29.605 29.605 34.735 -5.130 RESID 26 (V): H 8.080 8.080 8.566 -0.486 RESID 27 (V): N 132.992 132.992 129.509 3.483 RESID 27 (V): HA 4.081 4.081 4.085 -0.004 RESID 27 (V): CA 58.984 58.984 61.487 -2.503 RESID 27 (V): CB 31.540 31.540 30.200 1.340 RESID 27 (V): H 8.830 8.830 9.044 -0.214 RESID 28 (T): N 123.576 123.576 121.749 1.827 RESID 28 (T): HA 5.553 5.553 4.323 1.230 RESID 28 (T): CA 58.738 58.738 62.436 -3.698 RESID 28 (T): CB 68.443 68.443 69.299 -0.856 RESID 28 (T): H 8.165 8.165 8.277 -0.112 RESID 29 (K): N 129.099 129.099 127.658 1.441 RESID 29 (K): HA 4.942 4.942 4.695 0.247 RESID 29 (K): CA 51.779 51.779 55.391 -3.612 RESID 29 (K): CB 35.096 35.096 36.775 -1.679 RESID 29 (K): H 9.273 9.273 8.442 0.831 RESID 30 (T): N 123.510 123.510 117.958 5.552 RESID 30 (T): HA 5.428 5.428 5.275 0.153 RESID 30 (T): CA 59.784 59.784 61.577 -1.793 RESID 30 (T): CB 67.818 67.818 71.989 -4.171 RESID 30 (T): H 8.993 8.993 8.647 0.346 RESID 31 (L): N 128.293 128.293 124.354 3.939 RESID 31 (L): HA 5.220 5.220 4.943 0.277 RESID 31 (L): CA 50.055 50.055 54.257 -4.202 RESID 31 (L): CB 43.399 43.399 46.909 -3.510 RESID 31 (L): H 9.557 9.557 9.150 0.407 RESID 32 (V): N 126.919 126.919 124.572 2.347 RESID 32 (V): HA 4.451 4.451 4.323 0.128 RESID 32 (V): CA 59.664 59.664 61.239 -1.575 RESID 32 (V): CB 29.449 29.449 31.729 -2.280 RESID 32 (V): H 9.364 9.364 9.161 0.203 RESID 33 (L): N 133.503 133.503 128.690 4.813 RESID 33 (L): HA 4.556 4.556 4.524 0.032 RESID 33 (L): CA 52.004 52.004 53.469 -1.465 RESID 33 (L): CB 36.847 36.847 40.940 -4.093 RESID 33 (L): H 8.587 8.587 7.811 0.776 RESID 34 (P): HA 4.481 4.481 4.421 0.060 RESID 34 (P): CA 60.445 60.445 62.569 -2.124 RESID 34 (P): CB 29.565 29.565 32.301 -2.736 RESID 35 (K): N 127.420 127.420 120.732 6.688 RESID 35 (K): HA 4.366 4.366 4.050 0.316 RESID 35 (K): CA 55.119 55.119 57.557 -2.438 RESID 35 (K): CB 30.594 30.594 32.772 -2.178 RESID 35 (K): H 8.666 8.666 8.286 0.380 RESID 36 (S): N 122.222 122.222 120.134 2.088 RESID 36 (S): HA 4.753 4.753 4.427 0.326 RESID 36 (S): CA 55.328 55.328 58.773 -3.445 RESID 36 (S): CB 61.728 61.728 63.599 -1.871 RESID 36 (S): H 8.771 8.771 8.629 0.142 RESID 37 (D): N 126.346 126.346 120.986 5.360 RESID 37 (D): HA 4.454 4.454 4.441 0.013 RESID 37 (D): CA 54.616 54.616 56.368 -1.752 RESID 37 (D): CB 37.985 37.985 41.021 -3.036 RESID 37 (D): H 8.859 8.859 8.605 0.254 RESID 38 (D): N 119.171 119.171 117.915 1.256 RESID 38 (D): HA 4.615 4.615 4.699 -0.084 RESID 38 (D): CA 50.788 50.788 54.073 -3.285 RESID 38 (D): CB 37.635 37.635 40.922 -3.287 RESID 38 (D): H 7.944 7.944 8.367 -0.423 RESID 39 (G): N 110.352 110.352 109.949 0.403 RESID 39 (G): CA 42.761 42.761 44.951 -2.190 RESID 39 (G): H 8.145 8.145 8.448 -0.303 RESID 40 (S): N 120.090 120.090 116.014 4.076 RESID 40 (S): HA 4.877 4.877 5.280 -0.403 RESID 40 (S): CA 56.525 56.525 56.688 -0.163 RESID 40 (S): CB 62.245 62.245 65.299 -3.054 RESID 40 (S): H 8.344 8.344 7.680 0.664 RESID 41 (Q): N 122.551 122.551 125.764 -3.213 RESID 41 (Q): HA 4.927 4.927 4.693 0.234 RESID 41 (Q): CA 53.414 53.414 55.134 -1.720 RESID 41 (Q): CB 30.314 30.314 33.026 -2.712 RESID 41 (Q): H 8.627 8.627 8.553 0.074 RESID 42 (Q): N 131.724 131.724 122.632 9.092 RESID 42 (Q): HA 5.611 5.611 4.713 0.898 RESID 42 (Q): CA 52.072 52.072 54.295 -2.223 RESID 42 (Q): CB 30.319 30.319 32.470 -2.151 RESID 42 (Q): H 9.189 9.189 8.635 0.554 RESID 43 (T): N 122.202 122.202 114.290 7.912 RESID 43 (T): HA 5.380 5.380 4.932 0.448 RESID 43 (T): CA 58.863 58.863 61.021 -2.158 RESID 43 (T): CB 68.893 68.893 72.240 -3.347 RESID 43 (T): H 9.139 9.139 8.398 0.741 RESID 44 (Q): N 127.190 127.190 122.195 4.995 RESID 44 (Q): HA 5.634 5.634 4.810 0.824 RESID 44 (Q): CA 51.668 51.668 54.827 -3.159 RESID 44 (Q): CB 28.910 28.910 31.484 -2.574 RESID 44 (Q): H 9.760 9.760 9.165 0.595 RESID 45 (T): N 123.479 123.479 121.978 1.501 RESID 45 (T): HA 5.421 5.421 4.527 0.894 RESID 45 (T): CA 60.071 60.071 63.586 -3.515 RESID 45 (T): CB 67.541 67.541 69.411 -1.870 RESID 45 (T): H 9.518 9.518 8.953 0.565 RESID 46 (I): N 133.908 133.908 130.054 3.854 RESID 46 (I): HA 5.003 5.003 4.650 0.353 RESID 46 (I): CA 58.471 58.471 60.655 -2.184 RESID 46 (I): CB 39.945 39.945 38.898 1.047 RESID 46 (I): H 9.830 9.830 9.419 0.411 RESID 47 (T): N 124.701 124.701 124.216 0.485 RESID 47 (T): HA 6.048 6.048 5.427 0.621 RESID 47 (T): CA 58.551 58.551 61.342 -2.791 RESID 47 (T): CB 67.819 67.819 69.561 -1.742 RESID 47 (T): H 8.843 8.843 8.402 0.441 RESID 48 (Y): N 127.369 127.369 122.438 4.931 RESID 48 (Y): HA 5.278 5.278 5.305 -0.027 RESID 48 (Y): CA 53.729 53.729 55.846 -2.117 RESID 48 (Y): CB 39.432 39.432 41.407 -1.975 RESID 48 (Y): H 9.638 9.638 9.142 0.496 RESID 49 (K): N 122.138 122.138 117.188 4.950 RESID 49 (K): HA 4.656 4.656 4.365 0.291 RESID 49 (K): CA 52.972 52.972 56.697 -3.725 RESID 49 (K): CB 33.603 33.603 34.301 -0.698 RESID 49 (K): H 8.560 8.560 8.743 -0.183 RESID 50 (D): N 130.208 130.208 120.245 9.963 RESID 50 (D): HA 4.304 4.304 4.717 -0.413 RESID 50 (D): CA 54.760 54.760 55.652 -0.892 RESID 50 (D): CB 37.339 37.339 42.847 -5.508 RESID 50 (D): H 9.597 9.597 8.599 0.998 RESID 51 (K): N 124.586 124.586 117.138 7.448 RESID 51 (K): HA 4.531 4.531 4.463 0.068 RESID 51 (K): CA 53.734 53.734 56.531 -2.796 RESID 51 (K): CB 30.395 30.395 34.226 -3.831 RESID 51 (K): H 8.450 8.450 7.997 0.453 RESID 52 (T): N 120.044 120.044 114.868 5.176 RESID 52 (T): HA 4.717 4.717 4.542 0.175 RESID 52 (T): CA 59.313 59.313 61.318 -2.005 RESID 52 (T): CB 68.815 68.815 71.790 -2.975 RESID 52 (T): H 8.658 8.658 7.696 0.962 RESID 53 (F): N 128.987 128.987 123.841 5.146 RESID 53 (F): HA 4.283 4.283 4.495 -0.212 RESID 53 (F): CA 57.989 57.989 59.106 -1.117 RESID 53 (F): CB 38.311 38.311 37.639 0.672 RESID 53 (F): H 9.218 9.218 8.710 0.508 RESID 54 (L): N 124.874 124.874 126.202 -1.328 RESID 54 (L): HA 4.929 4.929 4.252 0.677 RESID 54 (L): CA 54.241 54.241 57.648 -3.407 RESID 54 (L): CB 40.517 40.517 42.633 -2.116 RESID 54 (L): H 9.391 9.391 8.692 0.699 RESID 55 (S): N 115.516 115.516 108.745 6.771 RESID 55 (S): HA 5.194 5.194 5.255 -0.061 RESID 55 (S): CA 55.818 55.818 57.358 -1.540 RESID 55 (S): CB 63.474 63.474 67.107 -3.633 RESID 55 (S): H 8.736 8.736 7.832 0.904 RESID 56 (L): N 124.352 124.352 122.303 2.049 RESID 56 (L): HA 5.543 5.543 5.493 0.050 RESID 56 (L): CA 51.637 51.637 53.599 -1.962 RESID 56 (L): CB 45.513 45.513 46.226 -0.713 RESID 56 (L): H 8.328 8.328 8.535 -0.207 RESID 57 (A): N 131.450 131.450 130.132 1.318 RESID 57 (A): HA 5.505 5.505 5.187 0.318 RESID 57 (A): CA 48.202 48.202 50.327 -2.125 RESID 57 (A): CB 18.964 18.964 21.170 -2.206 RESID 57 (A): H 9.208 9.208 8.820 0.388 RESID 58 (I): N 126.248 126.248 126.981 -0.733 RESID 58 (I): HA 4.784 4.784 4.460 0.324 RESID 58 (I): CA 58.247 58.247 61.751 -3.504 RESID 58 (I): CB 38.045 38.045 37.871 0.174 RESID 58 (I): H 9.597 9.597 8.583 1.014 RESID 59 (Q): N 132.065 132.065 128.315 3.750 RESID 59 (Q): HA 5.247 5.247 4.341 0.906 RESID 59 (Q): CA 52.164 52.164 56.675 -4.511 RESID 59 (Q): CB 29.661 29.661 30.173 -0.512 RESID 59 (Q): H 9.389 9.389 8.281 1.108 RESID 60 (Q): N 130.314 130.314 118.587 11.727 RESID 60 (Q): HA 5.209 5.209 4.564 0.645 RESID 60 (Q): CA 52.021 52.021 56.145 -4.124 RESID 60 (Q): CB 29.476 29.476 33.164 -3.688 RESID 60 (Q): H 9.471 9.471 8.672 0.799 RESID 61 (K): N 131.044 131.044 127.793 3.251 RESID 61 (K): HA 5.415 5.415 5.230 0.185 RESID 61 (K): CA 53.120 53.120 55.401 -2.281 RESID 61 (K): CB 32.417 32.417 36.124 -3.707 RESID 61 (K): H 8.893 8.893 8.941 -0.048 RESID 62 (R): N 125.397 125.397 124.309 1.088 RESID 62 (R): HA 5.003 5.003 5.216 -0.213 RESID 62 (R): CA 51.091 51.091 52.805 -1.714 RESID 62 (R): CB 29.878 29.878 33.581 -3.703 RESID 62 (R): H 9.120 9.120 8.021 1.099 RESID 63 (P): HA 4.975 4.975 4.634 0.341 RESID 63 (P): CA 59.497 59.497 62.289 -2.792 RESID 63 (P): CB 29.884 29.884 32.190 -2.305 RESID 64 (V): N 121.305 121.305 118.640 2.665 RESID 64 (V): HA 4.024 4.024 4.223 -0.199 RESID 64 (V): CA 59.677 59.677 62.054 -2.377 RESID 64 (V): CB 30.365 30.365 32.343 -1.978 RESID 64 (V): H 7.520 7.520 7.879 -0.359 RESID 65 (S): N 123.215 123.215 113.792 9.423 RESID 65 (S): HA 4.521 4.521 4.737 -0.216 RESID 65 (S): CA 54.897 54.897 57.629 -2.732 RESID 65 (S): CB 62.564 62.564 65.368 -2.804 RESID 65 (S): H 8.080 8.080 7.927 0.153 RESID 66 (D): N 123.802 123.802 122.972 0.830 RESID 66 (D): HA 4.429 4.429 4.523 -0.094 RESID 66 (D): CA 55.378 55.378 56.598 -1.220 RESID 66 (D): CB 38.038 38.038 40.821 -2.783 RESID 66 (D): H 8.900 8.900 8.718 0.182 RESID 67 (E): N 121.943 121.943 119.770 2.173 RESID 67 (E): HA 4.189 4.189 4.092 0.097 RESID 67 (E): CA 57.440 57.440 58.801 -1.361 RESID 67 (E): CB 26.785 26.785 29.510 -2.725 RESID 67 (E): H 8.717 8.717 8.571 0.146 RESID 68 (L): N 125.458 125.458 120.878 4.580 RESID 68 (L): HA 4.343 4.343 4.230 0.113 RESID 68 (L): CA 54.472 54.472 56.908 -2.436 RESID 68 (L): CB 39.404 39.404 41.641 -2.237 RESID 68 (L): H 7.820 7.820 7.719 0.101 RESID 69 (K): N 123.868 123.868 119.258 4.610 RESID 69 (K): HA 4.006 4.006 4.030 -0.024 RESID 69 (K): CA 57.617 57.617 59.793 -2.176 RESID 69 (K): CB 30.037 30.037 32.176 -2.139 RESID 69 (K): H 8.690 8.690 8.019 0.671 RESID 70 (T): N 117.109 117.109 116.571 0.538 RESID 70 (T): HA 4.088 4.088 3.989 0.099 RESID 70 (T): CA 63.879 63.879 66.848 -2.969 RESID 70 (T): CB 66.383 66.383 68.656 -2.273 RESID 70 (T): H 7.935 7.935 7.753 0.182 RESID 71 (Y): N 127.006 127.006 122.956 4.050 RESID 71 (Y): HA 4.205 4.205 4.273 -0.068 RESID 71 (Y): CA 60.225 60.225 61.850 -1.625 RESID 71 (Y): CB 36.545 36.545 38.085 -1.540 RESID 71 (Y): H 7.683 7.683 7.734 -0.051 RESID 72 (I): N 125.064 125.064 118.051 7.013 RESID 72 (I): HA 3.679 3.679 3.831 -0.152 RESID 72 (I): CA 62.895 62.895 64.889 -1.994 RESID 72 (I): CB 36.276 36.276 37.818 -1.542 RESID 72 (I): H 9.083 9.083 7.954 1.129 RESID 73 (D): N 124.900 124.900 118.471 6.429 RESID 73 (D): HA 4.389 4.389 4.496 -0.107 RESID 73 (D): CA 55.038 55.038 56.442 -1.404 RESID 73 (D): CB 38.107 38.107 41.215 -3.108 RESID 73 (D): H 8.751 8.751 7.639 1.112 RESID 74 (Q): N 117.025 117.025 117.486 -0.461 RESID 74 (Q): HA 4.138 4.138 3.968 0.170 RESID 74 (Q): CA 54.810 54.810 57.877 -3.067 RESID 74 (Q): CB 27.564 27.564 29.215 -1.651 RESID 74 (Q): H 7.447 7.447 8.137 -0.690 RESID 75 (H): N 116.494 116.494 114.594 1.900 RESID 75 (H): HA 4.716 4.716 4.702 0.014 RESID 75 (H): CA 54.066 54.066 56.480 -2.414 RESID 75 (H): CB 28.302 28.302 33.130 -4.828 RESID 75 (H): H 8.402 8.402 8.070 0.332 RESID 76 (G): N 112.564 112.564 105.523 7.041 RESID 76 (G): CA 41.896 41.896 45.030 -3.134 RESID 76 (G): H 9.091 9.091 7.761 1.330 RESID 77 (V): N 124.763 124.763 121.941 2.822 RESID 77 (V): HA 3.565 3.565 3.748 -0.183 RESID 77 (V): CA 64.951 64.951 65.686 -0.735 RESID 77 (V): CB 29.838 29.838 31.957 -2.119 RESID 77 (V): H 8.927 8.927 8.641 0.286 RESID 78 (E): N 124.388 124.388 119.003 5.385 RESID 78 (E): HA 4.148 4.148 3.919 0.229 RESID 78 (E): CA 58.316 58.316 59.361 -1.045 RESID 78 (E): CB 26.459 26.459 29.187 -2.728 RESID 78 (E): H 8.781 8.781 8.538 0.243 RESID 79 (E): N 121.887 121.887 120.101 1.786 RESID 79 (E): HA 4.188 4.188 4.066 0.122 RESID 79 (E): CA 56.545 56.545 59.118 -2.573 RESID 79 (E): CB 27.033 27.033 29.203 -2.170 RESID 79 (E): H 9.231 9.231 8.526 0.705 RESID 80 (T): N 120.781 120.781 116.012 4.769 RESID 80 (T): HA 4.059 4.059 3.823 0.236 RESID 80 (T): CA 65.487 65.487 66.819 -1.332 RESID 80 (T): CB 64.369 64.369 68.391 -4.022 RESID 80 (T): H 7.858 7.858 8.243 -0.385 RESID 81 (Q): N 125.303 125.303 120.508 4.795 RESID 81 (Q): HA 4.044 4.044 3.889 0.155 RESID 81 (Q): CA 56.969 56.969 59.112 -2.143 RESID 81 (Q): CB 26.077 26.077 28.579 -2.502 RESID 81 (Q): H 8.765 8.765 7.855 0.910 RESID 82 (K): N 120.458 120.458 119.757 0.701 RESID 82 (K): HA 4.089 4.089 3.922 0.167 RESID 82 (K): CA 57.312 57.312 59.250 -1.938 RESID 82 (K): CB 30.154 30.154 31.690 -1.536 RESID 82 (K): H 7.521 7.521 7.420 0.101 RESID 83 (A): N 125.234 125.234 121.836 3.398 RESID 83 (A): HA 4.217 4.217 3.954 0.263 RESID 83 (A): CA 52.442 52.442 54.687 -2.245 RESID 83 (A): CB 15.287 15.287 17.730 -2.442 RESID 83 (A): H 7.782 7.782 7.563 0.219 RESID 84 (L): N 123.348 123.348 117.677 5.671 RESID 84 (L): HA 4.058 4.058 3.849 0.209 RESID 84 (L): CA 55.499 55.499 57.587 -2.088 RESID 84 (L): CB 39.308 39.308 41.218 -1.910 RESID 84 (L): H 8.590 8.590 7.104 1.486 RESID 85 (L): N 122.872 122.872 118.183 4.689 RESID 85 (L): HA 4.170 4.170 3.948 0.222 RESID 85 (L): CA 55.396 55.396 57.511 -2.115 RESID 85 (L): CB 38.741 38.741 41.611 -2.870 RESID 85 (L): H 7.892 7.892 7.405 0.487 RESID 86 (E): N 122.713 122.713 117.404 5.309 RESID 86 (E): HA 4.085 4.085 4.072 0.013 RESID 86 (E): CA 56.745 56.745 58.134 -1.389 RESID 86 (E): CB 26.903 26.903 29.672 -2.769 RESID 86 (E): H 8.124 8.124 8.148 -0.024 RESID 87 (A): N 123.163 123.163 121.624 1.539 RESID 87 (A): HA 4.141 4.141 4.284 -0.143 RESID 87 (A): CA 52.268 52.268 54.379 -2.111 RESID 87 (A): CB 15.632 15.632 18.579 -2.947 RESID 87 (A): H 7.765 7.765 7.561 0.204 RESID 88 (E): N 121.945 121.945 119.135 2.810 RESID 88 (E): HA 4.084 4.084 4.080 0.004 RESID 88 (E): CA 56.935 56.935 58.649 -1.714 RESID 88 (E): CB 28.027 28.027 28.848 -0.821 RESID 88 (E): H 7.846 7.846 8.052 -0.206 RESID 89 (E): N 117.978 117.978 117.384 0.594 RESID 89 (E): HA 4.093 4.093 4.113 -0.020 RESID 89 (E): CA 55.214 55.214 58.169 -2.955 RESID 89 (E): CB 27.407 27.407 29.080 -1.673 RESID 89 (E): H 7.634 7.634 8.055 -0.421 RESID 90 (K): N 117.519 117.519 116.877 0.642 RESID 90 (K): HA 4.431 4.431 4.471 -0.040 RESID 90 (K): CA 53.018 53.018 54.878 -1.860 RESID 90 (K): CB 31.031 31.031 32.540 -1.509 RESID 90 (K): H 7.247 7.247 7.522 -0.275 RESID 91 (D): N 124.888 124.888 121.810 3.078 RESID 91 (D): HA 4.683 4.683 4.785 -0.102 RESID 91 (D): CA 51.199 51.199 52.469 -1.270 RESID 91 (D): CB 39.581 39.581 42.492 -2.911 RESID 91 (D): H 7.370 7.370 7.518 -0.148 RESID 92 (K): N 129.311 129.311 126.089 3.222 RESID 92 (K): HA 4.013 4.013 3.949 0.064 RESID 92 (K): CA 57.216 57.216 59.219 -2.003 RESID 92 (K): CB 30.015 30.015 32.476 -2.461 RESID 92 (K): H 8.795 8.795 8.871 -0.076 RESID 93 (S): N 118.112 118.112 115.829 2.283 RESID 93 (S): HA 4.439 4.439 4.197 0.242 RESID 93 (S): CA 58.945 58.945 60.934 -1.989 RESID 93 (S): CB 60.278 60.278 63.371 -3.093 RESID 93 (S): H 8.488 8.488 8.672 -0.184 RESID 94 (I): N 128.950 128.950 122.928 6.022 RESID 94 (I): HA 3.482 3.482 3.283 0.199 RESID 94 (I): CA 62.349 62.349 64.629 -2.280 RESID 94 (I): CB 34.753 34.753 37.999 -3.246 RESID 94 (I): H 7.722 7.722 7.302 0.420 RESID 95 (I): N 123.598 123.598 119.326 4.272 RESID 95 (I): HA 3.595 3.595 3.569 0.026 RESID 95 (I): CA 62.747 62.747 65.730 -2.983 RESID 95 (I): CB 35.972 35.972 37.416 -1.444 RESID 95 (I): H 8.378 8.378 8.338 0.040 RESID 96 (E): N 118.317 118.317 117.592 0.725 RESID 96 (E): HA 3.984 3.984 4.049 -0.065 RESID 96 (E): CA 56.495 56.495 59.158 -2.663 RESID 96 (E): CB 27.173 27.173 28.857 -1.684 RESID 96 (E): H 7.680 7.680 7.893 -0.213 RESID 97 (A): N 124.797 124.797 123.051 1.746 RESID 97 (A): HA 3.825 3.825 3.876 -0.051 RESID 97 (A): CA 52.297 52.297 54.330 -2.033 RESID 97 (A): CB 14.989 14.989 17.397 -2.408 RESID 97 (A): H 7.383 7.383 7.126 0.257 RESID 98 (R): N 115.469 115.469 115.407 0.062 RESID 98 (R): HA 4.306 4.306 4.348 -0.042 RESID 98 (R): CA 56.490 56.490 58.000 -1.510 RESID 98 (R): CB 28.238 28.238 29.948 -1.710 RESID 98 (R): H 8.229 8.229 8.046 0.183 RESID 99 (K): N 120.219 120.219 117.144 3.075 RESID 99 (K): HA 4.258 4.258 4.181 0.077 RESID 99 (K): CA 55.241 55.241 56.792 -1.552 RESID 99 (K): CB 30.496 30.496 32.715 -2.219 RESID 99 (K): H 7.270 7.270 7.266 0.004 RESID 100 (L): N 123.800 123.800 120.353 3.447 RESID 100 (L): HA 4.341 4.341 4.349 -0.008 RESID 100 (L): CA 52.079 52.079 54.443 -2.364 RESID 100 (L): CB 39.131 39.131 42.535 -3.404 RESID 100 (L): H 7.837 7.837 7.703 0.134 RESID 101 (A): N 130.512 130.512 125.923 4.589 RESID 101 (A): HA 4.376 4.376 4.422 -0.046 RESID 101 (A): CA 50.404 50.404 53.037 -2.633 RESID 101 (A): CB 15.796 15.796 18.661 -2.865 RESID 101 (A): H 8.213 8.213 8.991 -0.778 RESID 102 (G): N 110.659 110.659 105.157 5.502 RESID 102 (G): CA 43.893 43.893 45.105 -1.212 RESID 102 (G): H 8.738 8.738 8.195 0.543 RESID 103 (F): N 123.097 123.097 122.251 0.846 RESID 103 (F): HA 5.220 5.220 5.375 -0.155 RESID 103 (F): CA 53.768 53.768 56.309 -2.541 RESID 103 (F): CB 40.574 40.574 42.029 -1.456 RESID 103 (F): H 7.514 7.514 7.482 0.032 RESID 104 (K): N 130.652 130.652 127.135 3.517 RESID 104 (K): HA 4.120 4.120 4.388 -0.268 RESID 104 (K): CA 52.979 52.979 53.879 -0.900 RESID 104 (K): CB 34.237 34.237 36.962 -2.725 RESID 104 (K): H 7.473 7.473 7.975 -0.502 RESID 105 (L): N 127.372 127.372 124.083 3.289 RESID 105 (L): HA 4.996 4.996 4.760 0.236 RESID 105 (L): CA 51.736 51.736 53.506 -1.770 RESID 105 (L): CB 43.964 43.964 45.063 -1.099 RESID 105 (L): H 8.393 8.393 8.307 0.086 RESID 106 (E): N 129.358 129.358 127.612 1.746 RESID 106 (E): HA 4.844 4.844 4.683 0.161 RESID 106 (E): CA 52.790 52.790 54.828 -2.038 RESID 106 (E): CB 31.628 31.628 33.112 -1.484 RESID 106 (E): H 8.849 8.849 9.056 -0.207 RESID 107 (T): N 131.118 131.118 120.186 10.932 RESID 107 (T): HA 5.110 5.110 4.791 0.319 RESID 107 (T): CA 59.832 59.832 61.127 -1.295 RESID 107 (T): CB 66.671 66.671 70.354 -3.683 RESID 107 (T): H 9.433 9.433 8.440 0.993 RESID 108 (K): N 129.114 129.114 127.124 1.990 RESID 108 (K): HA 4.824 4.824 4.600 0.224 RESID 108 (K): CA 52.194 52.194 54.705 -2.511 RESID 108 (K): CB 34.388 34.388 35.500 -1.112 RESID 108 (K): H 9.410 9.410 9.090 0.320 RESID 109 (L): N 129.323 129.323 127.357 1.966 RESID 109 (L): HA 4.704 4.704 4.362 0.342 RESID 109 (L): CA 52.108 52.108 54.228 -2.120 RESID 109 (L): CB 39.655 39.655 42.455 -2.800 RESID 109 (L): H 8.862 8.862 8.748 0.114 RESID 110 (L): N 129.123 129.123 126.780 2.343 RESID 110 (L): HA 4.223 4.223 4.467 -0.244 RESID 110 (L): CA 53.782 53.782 55.737 -1.955 RESID 110 (L): CB 40.661 40.661 43.082 -2.421 RESID 110 (L): H 8.373 8.373 8.725 -0.352 RESID 111 (S): N 114.587 114.587 111.784 2.803 RESID 111 (S): HA 4.557 4.557 4.506 0.051 RESID 111 (S): CA 53.889 53.889 58.260 -4.371 RESID 111 (S): CB 61.830 61.830 64.647 -2.817 RESID 111 (S): H 8.400 8.400 7.757 0.643 RESID 112 (A): N 118.269 118.269 123.281 -5.012 RESID 112 (A): HA 4.309 4.309 4.262 0.047 RESID 112 (A): CA 51.214 51.214 54.438 -3.224 RESID 112 (A): CB 16.588 16.588 18.706 -2.118 RESID 112 (A): H 8.556 8.556 8.636 -0.080 RESID 113 (T): N 102.878 102.878 102.894 -0.016 RESID 113 (T): HA 4.662 4.662 4.500 0.162 RESID 113 (T): CA 58.689 58.689 61.084 -2.395 RESID 113 (T): CB 67.905 67.905 69.570 -1.665 RESID 113 (T): H 8.065 8.065 7.559 0.506 RESID 114 (E): N 126.514 126.514 121.211 5.303 RESID 114 (E): HA 5.014 5.014 4.757 0.257 RESID 114 (E): CA 54.007 54.007 56.358 -2.351 RESID 114 (E): CB 32.913 32.913 34.288 -1.375 RESID 114 (E): H 7.357 7.357 7.914 -0.557 RESID 115 (L): N 128.058 128.058 119.539 8.519 RESID 115 (L): HA 4.922 4.922 4.927 -0.005 RESID 115 (L): CA 51.324 51.324 53.331 -2.007 RESID 115 (L): CB 44.139 44.139 46.313 -2.174 RESID 115 (L): H 8.930 8.930 8.652 0.278 RESID 116 (Q): N 126.540 126.540 119.588 6.952 RESID 116 (Q): HA 5.715 5.715 5.315 0.400 RESID 116 (Q): CA 51.700 51.700 54.569 -2.869 RESID 116 (Q): CB 32.292 32.292 33.653 -1.361 RESID 116 (Q): H 9.221 9.221 9.016 0.205 RESID 117 (T): N 125.213 125.213 123.230 1.983 RESID 117 (T): HA 5.353 5.353 5.335 0.018 RESID 117 (T): CA 58.926 58.926 61.108 -2.183 RESID 117 (T): CB 68.948 68.948 72.213 -3.265 RESID 117 (T): H 9.030 9.030 9.001 0.029 RESID 118 (T): N 127.799 127.799 120.301 7.498 RESID 118 (T): HA 5.527 5.527 4.973 0.554 RESID 118 (T): CA 59.201 59.201 61.589 -2.388 RESID 118 (T): CB 67.721 67.721 71.290 -3.569 RESID 118 (T): H 9.459 9.459 8.741 0.718 RESID 119 (T): N 129.258 129.258 123.722 5.536 RESID 119 (T): HA 4.885 4.885 4.697 0.188 RESID 119 (T): CA 58.463 58.463 61.392 -2.929 RESID 119 (T): CB 67.459 67.459 69.519 -2.060 RESID 119 (T): H 9.147 9.147 9.036 0.111 RESID 120 (S): N 123.389 123.389 120.720 2.669 RESID 120 (S): HA 5.328 5.328 4.749 0.579 RESID 120 (S): CA 54.386 54.386 57.764 -3.378 RESID 120 (S): CB 63.031 63.031 64.011 -0.980 RESID 120 (S): H 8.786 8.786 8.427 0.359 RESID 121 (F): N 121.245 121.245 123.260 -2.015 RESID 121 (F): HA 5.112 5.112 4.866 0.246 RESID 121 (F): CA 53.192 53.192 56.041 -2.849 RESID 121 (F): CB 40.265 40.265 40.361 -0.096 RESID 121 (F): H 8.831 8.831 9.027 -0.196 RESID 122 (D): N 124.765 124.765 126.213 -1.448 RESID 122 (D): HA 4.840 4.840 4.778 0.062 RESID 122 (D): CA 49.837 49.837 53.045 -3.208 RESID 122 (D): CB 38.485 38.485 39.187 -0.702 RESID 122 (D): H 8.819 8.819 9.001 -0.182 RESID 123 (F): N 124.303 124.303 122.534 1.769 RESID 123 (F): HA 4.674 4.674 4.235 0.439 RESID 123 (F): CA 57.798 57.798 60.841 -3.043 RESID 123 (F): CB 35.540 35.540 38.465 -2.925 RESID 123 (F): H 8.262 8.262 7.807 0.455 RESID 124 (Q): N 120.792 120.792 117.583 3.209 RESID 124 (Q): HA 4.434 4.434 4.157 0.277 RESID 124 (Q): CA 56.083 56.083 58.414 -2.331 RESID 124 (Q): CB 27.129 27.129 29.021 -1.892 RESID 124 (Q): H 8.954 8.954 8.025 0.929 RESID 125 (V): N 114.091 114.091 110.349 3.742 RESID 125 (V): HA 4.409 4.409 4.355 0.054 RESID 125 (V): CA 59.298 59.298 61.801 -2.503 RESID 125 (V): CB 32.572 32.572 33.431 -0.860 RESID 125 (V): H 7.026 7.026 7.935 -0.909 RESID 126 (L): N 125.158 125.158 123.464 1.694 RESID 126 (L): HA 4.475 4.475 4.542 -0.067 RESID 126 (L): CA 53.175 53.175 54.654 -1.479 RESID 126 (L): CB 42.054 42.054 43.365 -1.311 RESID 126 (L): H 8.106 8.106 7.600 0.506 RESID 127 (D): N 130.026 130.026 129.746 0.280 RESID 127 (D): HA 4.841 4.841 4.698 0.143 RESID 127 (D): CA 50.198 50.198 54.622 -4.424 RESID 127 (D): CB 37.689 37.689 39.778 -2.088 RESID 127 (D): H 9.129 9.129 9.032 0.097 RESID 128 (V): N 128.833 128.833 123.782 5.051 RESID 128 (V): HA 3.524 3.524 3.649 -0.125 RESID 128 (V): CA 63.668 63.668 66.877 -3.209 RESID 128 (V): CB 29.495 29.495 31.543 -2.048 RESID 128 (V): H 8.288 8.288 8.147 0.141 RESID 129 (K): N 123.914 123.914 118.504 5.410 RESID 129 (K): HA 4.043 4.043 4.010 0.033 RESID 129 (K): CA 56.789 56.789 58.998 -2.209 RESID 129 (K): CB 28.937 28.937 31.931 -2.994 RESID 129 (K): H 8.226 8.226 8.286 -0.060 RESID 130 (K): N 121.888 121.888 117.497 4.391 RESID 130 (K): HA 4.085 4.085 4.272 -0.187 RESID 130 (K): CA 56.146 56.146 57.649 -1.503 RESID 130 (K): CB 30.340 30.340 33.202 -2.862 RESID 130 (K): H 7.590 7.590 7.613 -0.023 RESID 131 (A): N 123.088 123.088 123.637 -0.549 RESID 131 (A): HA 3.927 3.927 4.085 -0.158 RESID 131 (A): CA 52.402 52.402 55.341 -2.939 RESID 131 (A): CB 16.447 16.447 18.438 -1.990 RESID 131 (A): H 8.506 8.506 8.385 0.121 RESID 132 (S): N 110.456 110.456 111.024 -0.568 RESID 132 (S): HA 4.117 4.117 4.094 0.023 RESID 132 (S): CA 58.289 58.289 60.820 -2.531 RESID 132 (S): CB 61.034 61.034 63.123 -2.089 RESID 132 (S): H 7.986 7.986 8.021 -0.035 RESID 133 (Q): N 119.034 119.034 119.776 -0.742 RESID 133 (Q): HA 4.402 4.402 4.558 -0.156 RESID 133 (Q): CA 52.525 52.525 54.640 -2.115 RESID 133 (Q): CB 27.234 27.234 28.933 -1.699 RESID 133 (Q): H 7.233 7.233 7.561 -0.328 RESID 134 (L): N 123.291 123.291 119.621 3.670 RESID 134 (L): HA 4.393 4.393 4.676 -0.283 RESID 134 (L): CA 52.316 52.316 52.822 -0.506 RESID 134 (L): CB 38.847 38.847 44.480 -5.633 RESID 134 (L): H 7.411 7.411 7.336 0.075 RESID 135 (E): N 128.446 128.446 121.879 6.567 RESID 135 (E): HA 3.946 3.946 3.923 0.023 RESID 135 (E): CA 57.384 57.384 60.166 -2.783 RESID 135 (E): CB 27.296 27.296 29.518 -2.222 RESID 135 (E): H 8.986 8.986 8.905 0.081 RESID 136 (H): N 117.593 117.593 117.169 0.424 RESID 136 (H): HA 4.383 4.383 4.427 -0.044 RESID 136 (H): CA 56.685 56.685 58.610 -1.925 RESID 136 (H): CB 28.413 28.413 29.770 -1.357 RESID 136 (H): H 9.226 9.226 8.418 0.808 RESID 137 (L): N 115.463 115.463 117.708 -2.245 RESID 137 (L): HA 4.507 4.507 4.486 0.021 RESID 137 (L): CA 51.948 51.948 55.514 -3.566 RESID 137 (L): CB 39.807 39.807 43.002 -3.196 RESID 137 (L): H 7.090 7.090 7.857 -0.767 RESID 138 (K): N 124.686 124.686 120.339 4.347 RESID 138 (K): HA 4.169 4.169 4.174 -0.005 RESID 138 (K): CA 57.158 57.158 58.933 -1.775 RESID 138 (K): CB 30.088 30.088 31.996 -1.908 RESID 138 (K): H 7.698 7.698 8.121 -0.423 RESID 139 (N): N 118.077 118.077 116.161 1.916 RESID 139 (N): HA 4.673 4.673 4.655 0.018 RESID 139 (N): CA 51.782 51.782 53.543 -1.761 RESID 139 (N): CB 35.817 35.817 38.726 -2.909 RESID 139 (N): H 8.485 8.485 8.151 0.334 RESID 140 (I): N 120.880 120.880 120.732 0.148 RESID 140 (I): HA 4.030 4.030 4.260 -0.230 RESID 140 (I): CA 59.566 59.566 60.890 -1.324 RESID 140 (I): CB 35.774 35.774 38.586 -2.812 RESID 140 (I): H 7.549 7.549 7.828 -0.279 RESID 141 (G): N 110.676 110.676 115.980 -5.304 RESID 141 (G): CA 44.664 44.664 45.192 -0.528 RESID 141 (G): H 7.663 7.663 8.853 -1.190 RESID 142 (L): N 123.857 123.857 121.700 2.157 RESID 142 (L): HA 3.693 3.693 3.930 -0.237 RESID 142 (L): CA 55.193 55.193 57.041 -1.848 RESID 142 (L): CB 40.609 40.609 42.177 -1.568 RESID 142 (L): H 8.496 8.496 7.777 0.719 RESID 143 (E): N 118.407 118.407 118.836 -0.429 RESID 143 (E): HA 3.786 3.786 3.834 -0.048 RESID 143 (E): CA 57.222 57.222 59.629 -2.407 RESID 143 (E): CB 26.513 26.513 28.935 -2.422 RESID 143 (E): H 8.672 8.672 8.701 -0.029 RESID 144 (N): N 118.477 118.477 116.885 1.592 RESID 144 (N): HA 4.442 4.442 4.339 0.103 RESID 144 (N): CA 52.712 52.712 55.505 -2.793 RESID 144 (N): CB 35.955 35.955 38.131 -2.176 RESID 144 (N): H 7.656 7.656 8.019 -0.363 RESID 145 (L): N 125.354 125.354 121.226 4.128 RESID 145 (L): HA 3.797 3.797 3.541 0.256 RESID 145 (L): CA 56.323 56.323 58.100 -1.777 RESID 145 (L): CB 39.573 39.573 41.819 -2.246 RESID 145 (L): H 7.758 7.758 7.304 0.454 RESID 146 (L): N 116.372 116.372 116.046 0.326 RESID 146 (L): HA 3.876 3.876 3.408 0.468 RESID 146 (L): CA 53.243 53.243 56.046 -2.803 RESID 146 (L): CB 38.897 38.897 41.538 -2.641 RESID 146 (L): H 7.242 7.242 7.411 -0.169 RESID 147 (K): N 120.054 120.054 116.813 3.241 RESID 147 (K): HA 4.312 4.312 4.205 0.107 RESID 147 (K): CA 54.623 54.623 56.695 -2.072 RESID 147 (K): CB 30.260 30.260 31.844 -1.584 RESID 147 (K): H 7.185 7.185 7.771 -0.586 RESID 148 (N): N 119.498 119.498 116.653 2.845 RESID 148 (N): HA 4.962 4.962 4.836 0.126 RESID 148 (N): CA 49.774 49.774 51.962 -2.188 RESID 148 (N): CB 39.486 39.486 40.770 -1.284 RESID 148 (N): H 7.698 7.698 7.489 0.209 RESID 149 (E): N 122.834 122.834 117.625 5.209 RESID 149 (E): HA 4.601 4.601 4.594 0.007 RESID 149 (E): CA 52.219 52.219 53.534 -1.315 RESID 149 (E): CB 26.810 26.810 29.441 -2.631 RESID 149 (E): H 8.767 8.767 8.676 0.091 RESID 150 (P): HA 3.608 3.608 2.588 1.020 RESID 150 (P): CA 63.242 63.242 64.608 -1.365 RESID 150 (P): CB 28.095 28.095 30.817 -2.722 RESID 151 (S): N 112.839 112.839 109.473 3.366 RESID 151 (S): HA 3.835 3.835 4.364 -0.529 RESID 151 (S): CA 59.270 59.270 57.729 1.541 RESID 151 (S): CB 59.451 59.451 62.486 -3.034 RESID 151 (S): H 8.519 8.519 8.090 0.429 RESID 152 (K): N 126.710 126.710 123.172 3.538 RESID 152 (K): HA 4.248 4.248 4.091 0.157 RESID 152 (K): CA 55.765 55.765 59.525 -3.760 RESID 152 (K): CB 30.257 30.257 32.860 -2.603 RESID 152 (K): H 7.006 7.006 7.445 -0.439 RESID 153 (Y): N 123.239 123.239 117.522 5.717 RESID 153 (Y): HA 4.258 4.258 4.387 -0.129 RESID 153 (Y): CA 59.309 59.309 58.391 0.918 RESID 153 (Y): CB 36.334 36.334 37.261 -0.927 RESID 153 (Y): H 8.058 8.058 8.351 -0.293 RESID 154 (I): N 120.253 120.253 122.069 -1.816 RESID 154 (I): HA 3.373 3.373 3.084 0.289 RESID 154 (I): CA 63.114 63.114 65.547 -2.433 RESID 154 (I): CB 35.948 35.948 37.215 -1.268 RESID 154 (I): H 8.193 8.193 7.696 0.497 RESID 155 (S): N 117.178 117.178 114.921 2.257 RESID 155 (S): HA 4.091 4.091 3.927 0.164 RESID 155 (S): CA 59.961 59.961 61.984 -2.023 RESID 155 (S): CB 60.148 60.148 62.764 -2.616 RESID 155 (S): H 8.020 8.020 8.066 -0.046 RESID 156 (D): N 125.479 125.479 121.188 4.291 RESID 156 (D): HA 4.427 4.427 4.369 0.058 RESID 156 (D): CA 54.760 54.760 56.967 -2.207 RESID 156 (D): CB 37.873 37.873 40.875 -3.002 RESID 156 (D): H 8.638 8.638 7.793 0.845 RESID 157 (R): N 121.542 121.542 118.970 2.572 RESID 157 (R): HA 4.111 4.111 4.055 0.056 RESID 157 (R): CA 55.928 55.928 58.179 -2.251 RESID 157 (R): CB 27.816 27.816 29.608 -1.792 RESID 157 (R): H 7.888 7.888 8.031 -0.143 RESID 158 (L): N 124.257 124.257 120.465 3.792 RESID 158 (L): HA 4.271 4.271 4.181 0.090 RESID 158 (L): CA 55.213 55.213 58.219 -3.006 RESID 158 (L): CB 38.945 38.945 41.590 -2.645 RESID 158 (L): H 8.442 8.442 8.181 0.261 RESID 159 (A): N 124.146 124.146 121.488 2.658 RESID 159 (A): HA 4.332 4.332 4.074 0.258 RESID 159 (A): CA 51.432 51.432 54.633 -3.201 RESID 159 (A): CB 15.907 15.907 18.030 -2.123 RESID 159 (A): H 8.086 8.086 8.251 -0.165 RESID 160 (N): N 118.093 118.093 116.178 1.915 RESID 160 (N): HA 4.992 4.992 4.694 0.298 RESID 160 (N): CA 50.577 50.577 52.905 -2.328 RESID 160 (N): CB 37.733 37.733 38.627 -0.894 RESID 160 (N): H 7.445 7.445 7.630 -0.185 RESID 161 (G): N 108.365 108.365 106.942 1.423 RESID 161 (G): CA 43.646 43.646 45.387 -1.741 RESID 161 (G): H 7.743 7.743 7.958 -0.215 RESID 162 (A): N 123.928 123.928 121.182 2.746 RESID 162 (A): HA 4.873 4.873 5.143 -0.270 RESID 162 (A): CA 49.526 49.526 50.852 -1.326 RESID 162 (A): CB 18.060 18.060 21.854 -3.794 RESID 162 (A): H 8.035 8.035 7.287 0.748 RESID 163 (T): N 113.286 113.286 111.256 2.030 RESID 163 (T): HA 4.703 4.703 4.667 0.036 RESID 163 (T): CA 57.791 57.791 60.866 -3.075 RESID 163 (T): CB 68.974 68.974 71.275 -2.301 RESID 163 (T): H 8.451 8.451 8.524 -0.073 RESID 164 (E): N 125.905 125.905 120.659 5.246 RESID 164 (E): HA 5.060 5.060 4.502 0.558 RESID 164 (E): CA 53.585 53.585 57.028 -3.443 RESID 164 (E): CB 29.211 29.211 30.519 -1.308 RESID 164 (E): H 8.716 8.716 8.676 0.040 N HA C CA CB H RESID 3 (A): 4.453 -0.612 ----- -1.272 -4.441 -0.423 RESID 4 (T): 2.832 -0.174 ----- -2.467 -2.441 0.049 RESID 5 (K): 2.818 -0.226 ----- -1.839 -2.637 -0.150 RESID 6 (T): 4.944 -0.135 ----- -1.949 -2.659 0.274 RESID 7 (E): 5.089 -0.415 ----- -1.390 -3.083 0.033 RESID 8 (K): 3.660 ----- ----- -2.174 -3.603 -0.136 RESID 9 (D): 1.338 -0.549 ----- -1.373 -3.293 -0.167 RESID 10 (T): 3.848 -0.294 ----- -1.990 -1.922 -0.244 RESID 11 (L): 3.534 -0.428 ----- -1.308 -4.384 0.191 RESID 12 (Q): -0.292 -0.297 ----- -2.091 -2.790 -0.358 RESID 13 (S): 0.971 -0.195 ----- -1.720 -2.604 -0.046 RESID 14 (A): 5.133 0.008 ----- -2.783 -2.298 -0.287 RESID 15 (L): 4.504 0.034 ----- -2.276 -3.916 -0.044 RESID 16 (P): ----- -0.081 ----- -1.945 -2.437 ----- RESID 17 (V): 5.113 -0.105 ----- -1.518 -1.871 0.112 RESID 18 (I): 8.382 -0.524 ----- -2.768 -3.972 -0.588 RESID 19 (E): 5.320 -0.371 ----- -1.476 -4.612 -0.278 RESID 20 (N): 3.149 -0.284 ----- -2.852 -2.866 -0.188 RESID 21 (A): 0.246 -0.137 ----- -1.040 -3.387 0.070 RESID 22 (E): 0.902 -0.008 ----- -1.942 -1.693 -0.047 RESID 23 (K): 1.524 -0.089 ----- -1.694 -2.795 0.043 RESID 24 (N): 2.045 -0.018 ----- -2.278 -2.363 0.192 RESID 25 (T): 3.821 0.039 ----- -3.125 -1.544 -0.466 RESID 26 (V): 1.371 -0.188 ----- -0.851 -5.130 -0.486 RESID 27 (V): 3.483 -0.004 ----- -2.503 1.340 -0.214 RESID 28 (T): 1.827 1.230 ----- -3.698 -0.856 -0.112 RESID 29 (K): 1.441 0.247 ----- -3.612 -1.679 0.831 RESID 30 (T): 5.552 0.153 ----- -1.793 -4.171 0.346 RESID 31 (L): 3.939 0.277 ----- -4.202 -3.510 0.407 RESID 32 (V): 2.347 0.128 ----- -1.575 -2.280 0.203 RESID 33 (L): 4.813 0.032 ----- -1.465 -4.093 0.776 RESID 34 (P): ----- 0.060 ----- -2.124 -2.736 ----- RESID 35 (K): 6.688 0.316 ----- -2.438 -2.178 0.380 RESID 36 (S): 2.088 0.326 ----- -3.445 -1.871 0.142 RESID 37 (D): 5.360 0.013 ----- -1.752 -3.036 0.254 RESID 38 (D): 1.256 -0.084 ----- -3.285 -3.287 -0.423 RESID 39 (G): 0.403 ----- ----- -2.190 ----- -0.303 RESID 40 (S): 4.076 -0.403 ----- -0.163 -3.054 0.664 RESID 41 (Q): -3.213 0.234 ----- -1.720 -2.712 0.074 RESID 42 (Q): 9.092 0.898 ----- -2.223 -2.151 0.554 RESID 43 (T): 7.912 0.448 ----- -2.158 -3.347 0.741 RESID 44 (Q): 4.995 0.824 ----- -3.159 -2.574 0.595 RESID 45 (T): 1.501 0.894 ----- -3.515 -1.870 0.565 RESID 46 (I): 3.854 0.353 ----- -2.184 1.047 0.411 RESID 47 (T): 0.485 0.621 ----- -2.791 -1.742 0.441 RESID 48 (Y): 4.931 -0.027 ----- -2.117 -1.975 0.496 RESID 49 (K): 4.950 0.291 ----- -3.725 -0.698 -0.183 RESID 50 (D): 9.963 -0.413 ----- -0.892 -5.508 0.998 RESID 51 (K): 7.448 0.068 ----- -2.796 -3.831 0.453 RESID 52 (T): 5.176 0.175 ----- -2.005 -2.975 0.962 RESID 53 (F): 5.146 -0.212 ----- -1.117 0.672 0.508 RESID 54 (L): -1.328 0.677 ----- -3.407 -2.116 0.699 RESID 55 (S): 6.771 -0.061 ----- -1.540 -3.633 0.904 RESID 56 (L): 2.049 0.050 ----- -1.962 -0.713 -0.207 RESID 57 (A): 1.318 0.318 ----- -2.125 -2.206 0.388 RESID 58 (I): -0.733 0.324 ----- -3.504 0.174 1.014 RESID 59 (Q): 3.750 0.906 ----- -4.511 -0.512 1.108 RESID 60 (Q): 11.727 0.645 ----- -4.124 -3.688 0.799 RESID 61 (K): 3.251 0.185 ----- -2.281 -3.707 -0.048 RESID 62 (R): 1.088 -0.213 ----- -1.714 -3.703 1.099 RESID 63 (P): ----- 0.341 ----- -2.792 -2.305 ----- RESID 64 (V): 2.665 -0.199 ----- -2.377 -1.978 -0.359 RESID 65 (S): 9.423 -0.216 ----- -2.732 -2.804 0.153 RESID 66 (D): 0.830 -0.094 ----- -1.220 -2.783 0.182 RESID 67 (E): 2.173 0.097 ----- -1.361 -2.725 0.146 RESID 68 (L): 4.580 0.113 ----- -2.436 -2.237 0.101 RESID 69 (K): 4.610 -0.024 ----- -2.176 -2.139 0.671 RESID 70 (T): 0.538 0.099 ----- -2.969 -2.273 0.182 RESID 71 (Y): 4.050 -0.068 ----- -1.625 -1.540 -0.051 RESID 72 (I): 7.013 -0.152 ----- -1.994 -1.542 1.129 RESID 73 (D): 6.429 -0.107 ----- -1.404 -3.108 1.112 RESID 74 (Q): -0.461 0.170 ----- -3.067 -1.651 -0.690 RESID 75 (H): 1.900 0.014 ----- -2.414 -4.828 0.332 RESID 76 (G): 7.041 ----- ----- -3.134 ----- 1.330 RESID 77 (V): 2.822 -0.183 ----- -0.735 -2.119 0.286 RESID 78 (E): 5.385 0.229 ----- -1.045 -2.728 0.243 RESID 79 (E): 1.786 0.122 ----- -2.573 -2.170 0.705 RESID 80 (T): 4.769 0.236 ----- -1.332 -4.022 -0.385 RESID 81 (Q): 4.795 0.155 ----- -2.143 -2.502 0.910 RESID 82 (K): 0.701 0.167 ----- -1.938 -1.536 0.101 RESID 83 (A): 3.398 0.263 ----- -2.245 -2.442 0.219 RESID 84 (L): 5.671 0.209 ----- -2.088 -1.910 1.486 RESID 85 (L): 4.689 0.222 ----- -2.115 -2.870 0.487 RESID 86 (E): 5.309 0.013 ----- -1.389 -2.769 -0.024 RESID 87 (A): 1.539 -0.143 ----- -2.111 -2.947 0.204 RESID 88 (E): 2.810 0.004 ----- -1.714 -0.821 -0.206 RESID 89 (E): 0.594 -0.020 ----- -2.955 -1.673 -0.421 RESID 90 (K): 0.642 -0.040 ----- -1.860 -1.509 -0.275 RESID 91 (D): 3.078 -0.102 ----- -1.270 -2.911 -0.148 RESID 92 (K): 3.222 0.064 ----- -2.003 -2.461 -0.076 RESID 93 (S): 2.283 0.242 ----- -1.989 -3.093 -0.184 RESID 94 (I): 6.022 0.199 ----- -2.280 -3.246 0.420 RESID 95 (I): 4.272 0.026 ----- -2.983 -1.444 0.040 RESID 96 (E): 0.725 -0.065 ----- -2.663 -1.684 -0.213 RESID 97 (A): 1.746 -0.051 ----- -2.033 -2.408 0.257 RESID 98 (R): 0.062 -0.042 ----- -1.510 -1.710 0.183 RESID 99 (K): 3.075 0.077 ----- -1.552 -2.219 0.004 RESID 100 (L): 3.447 -0.008 ----- -2.364 -3.404 0.134 RESID 101 (A): 4.589 -0.046 ----- -2.633 -2.865 -0.778 RESID 102 (G): 5.502 ----- ----- -1.212 ----- 0.543 RESID 103 (F): 0.846 -0.155 ----- -2.541 -1.456 0.032 RESID 104 (K): 3.517 -0.268 ----- -0.900 -2.725 -0.502 RESID 105 (L): 3.289 0.236 ----- -1.770 -1.099 0.086 RESID 106 (E): 1.746 0.161 ----- -2.038 -1.484 -0.207 RESID 107 (T): 10.932 0.319 ----- -1.295 -3.683 0.993 RESID 108 (K): 1.990 0.224 ----- -2.511 -1.112 0.320 RESID 109 (L): 1.966 0.342 ----- -2.120 -2.800 0.114 RESID 110 (L): 2.343 -0.244 ----- -1.955 -2.421 -0.352 RESID 111 (S): 2.803 0.051 ----- -4.371 -2.817 0.643 RESID 112 (A): -5.012 0.047 ----- -3.224 -2.118 -0.080 RESID 113 (T): -0.016 0.162 ----- -2.395 -1.665 0.506 RESID 114 (E): 5.303 0.257 ----- -2.351 -1.375 -0.557 RESID 115 (L): 8.519 -0.005 ----- -2.007 -2.174 0.278 RESID 116 (Q): 6.952 0.400 ----- -2.869 -1.361 0.205 RESID 117 (T): 1.983 0.018 ----- -2.183 -3.265 0.029 RESID 118 (T): 7.498 0.554 ----- -2.388 -3.569 0.718 RESID 119 (T): 5.536 0.188 ----- -2.929 -2.060 0.111 RESID 120 (S): 2.669 0.579 ----- -3.378 -0.980 0.359 RESID 121 (F): -2.015 0.246 ----- -2.849 -0.096 -0.196 RESID 122 (D): -1.448 0.062 ----- -3.208 -0.702 -0.182 RESID 123 (F): 1.769 0.439 ----- -3.043 -2.925 0.455 RESID 124 (Q): 3.209 0.277 ----- -2.331 -1.892 0.929 RESID 125 (V): 3.742 0.054 ----- -2.503 -0.860 -0.909 RESID 126 (L): 1.694 -0.067 ----- -1.479 -1.311 0.506 RESID 127 (D): 0.280 0.143 ----- -4.424 -2.088 0.097 RESID 128 (V): 5.051 -0.125 ----- -3.209 -2.048 0.141 RESID 129 (K): 5.410 0.033 ----- -2.209 -2.994 -0.060 RESID 130 (K): 4.391 -0.187 ----- -1.503 -2.862 -0.023 RESID 131 (A): -0.549 -0.158 ----- -2.939 -1.990 0.121 RESID 132 (S): -0.568 0.023 ----- -2.531 -2.089 -0.035 RESID 133 (Q): -0.742 -0.156 ----- -2.115 -1.699 -0.328 RESID 134 (L): 3.670 -0.283 ----- -0.506 -5.633 0.075 RESID 135 (E): 6.567 0.023 ----- -2.783 -2.222 0.081 RESID 136 (H): 0.424 -0.044 ----- -1.925 -1.357 0.808 RESID 137 (L): -2.245 0.021 ----- -3.566 -3.196 -0.767 RESID 138 (K): 4.347 -0.005 ----- -1.775 -1.908 -0.423 RESID 139 (N): 1.916 0.018 ----- -1.761 -2.909 0.334 RESID 140 (I): 0.148 -0.230 ----- -1.324 -2.812 -0.279 RESID 141 (G): -5.304 ----- ----- -0.528 ----- -1.190 RESID 142 (L): 2.157 -0.237 ----- -1.848 -1.568 0.719 RESID 143 (E): -0.429 -0.048 ----- -2.407 -2.422 -0.029 RESID 144 (N): 1.592 0.103 ----- -2.793 -2.176 -0.363 RESID 145 (L): 4.128 0.256 ----- -1.777 -2.246 0.454 RESID 146 (L): 0.326 0.468 ----- -2.803 -2.641 -0.169 RESID 147 (K): 3.241 0.107 ----- -2.072 -1.584 -0.586 RESID 148 (N): 2.845 0.126 ----- -2.188 -1.284 0.209 RESID 149 (E): 5.209 0.007 ----- -1.315 -2.631 0.091 RESID 150 (P): ----- 1.020 ----- -1.365 -2.722 ----- RESID 151 (S): 3.366 -0.529 ----- 1.541 -3.034 0.429 RESID 152 (K): 3.538 0.157 ----- -3.760 -2.603 -0.439 RESID 153 (Y): 5.717 -0.129 ----- 0.918 -0.927 -0.293 RESID 154 (I): -1.816 0.289 ----- -2.433 -1.268 0.497 RESID 155 (S): 2.257 0.164 ----- -2.023 -2.616 -0.046 RESID 156 (D): 4.291 0.058 ----- -2.207 -3.002 0.845 RESID 157 (R): 2.572 0.056 ----- -2.251 -1.792 -0.143 RESID 158 (L): 3.792 0.090 ----- -3.006 -2.645 0.261 RESID 159 (A): 2.658 0.258 ----- -3.201 -2.123 -0.165 RESID 160 (N): 1.915 0.298 ----- -2.328 -0.894 -0.185 RESID 161 (G): 1.423 ----- ----- -1.741 ----- -0.215 RESID 162 (A): 2.746 -0.270 ----- -1.326 -3.794 0.748 RESID 163 (T): 2.030 0.036 ----- -3.075 -2.301 -0.073 RESID 164 (E): 5.246 0.558 ----- -3.443 -1.308 0.040 DATA CS_STAT_INFO N RMS: 4.162 ppm Count: 158 Average Difference: -3.122 +/- 2.762 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 157 Average Difference: -0.070 +/- 0.301 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: 2.374 ppm Count: 163 Average Difference: 2.203 +/- 0.889 ppm DATA CS_STAT_INFO CB RMS: 2.623 ppm Count: 158 Average Difference: 2.380 +/- 1.108 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 158 Average Difference: -0.149 +/- 0.468 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.675 4.675 5.091 -0.416 RESID 2 (P): CA 60.808 60.808 63.708 -2.900 RESID 2 (P): CB 30.070 30.070 33.262 -3.192 RESID 3 (A): N 126.741 126.741 122.988 3.753 RESID 3 (A): HA 4.494 4.494 4.415 0.079 RESID 3 (A): CA 50.202 50.202 51.669 -1.467 RESID 3 (A): CB 16.818 16.818 20.859 -4.041 RESID 3 (A): H 8.440 8.440 8.291 0.149 RESID 4 (T): N 116.015 116.015 113.477 2.538 RESID 4 (T): HA 4.393 4.393 4.470 -0.077 RESID 4 (T): CA 59.148 59.148 62.042 -2.894 RESID 4 (T): CB 67.580 67.580 68.815 -1.235 RESID 4 (T): H 8.050 8.050 8.143 -0.093 RESID 5 (K): N 126.350 126.350 127.201 -0.851 RESID 5 (K): HA 4.505 4.505 4.441 0.064 RESID 5 (K): CA 53.917 53.917 56.532 -2.615 RESID 5 (K): CB 30.684 30.684 32.664 -1.980 RESID 5 (K): H 8.332 8.332 8.438 -0.106 RESID 6 (T): N 118.124 118.124 119.237 -1.113 RESID 6 (T): HA 4.440 4.440 4.553 -0.113 RESID 6 (T): CA 59.282 59.282 61.356 -2.074 RESID 6 (T): CB 67.685 67.685 71.095 -3.410 RESID 6 (T): H 8.283 8.283 8.448 -0.165 RESID 7 (E): N 125.934 125.934 120.127 5.807 RESID 7 (E): HA 4.344 4.344 4.649 -0.304 RESID 7 (E): CA 54.181 54.181 55.774 -1.593 RESID 7 (E): CB 27.816 27.816 31.328 -3.512 RESID 7 (E): H 8.487 8.487 8.542 -0.055 RESID 8 (K): N 123.945 123.945 120.020 3.925 RESID 8 (K): CA 53.935 53.935 55.787 -1.852 RESID 8 (K): CB 30.565 30.565 35.140 -4.575 RESID 8 (K): H 8.278 8.278 8.798 -0.520 RESID 9 (D): N 123.624 123.624 120.690 2.934 RESID 9 (D): HA 4.339 4.339 5.077 -0.738 RESID 9 (D): CA 52.123 52.123 53.465 -1.342 RESID 9 (D): CB 38.933 38.933 42.972 -4.039 RESID 9 (D): H 8.277 8.277 8.634 -0.357 RESID 10 (T): N 116.812 116.812 115.512 1.300 RESID 10 (T): HA 4.349 4.349 4.552 -0.203 RESID 10 (T): CA 59.634 59.634 62.030 -2.396 RESID 10 (T): CB 67.254 67.254 69.810 -2.556 RESID 10 (T): H 8.049 8.049 8.260 -0.211 RESID 11 (L): N 126.610 126.610 124.566 2.044 RESID 11 (L): HA 4.392 4.392 4.306 0.086 RESID 11 (L): CA 53.078 53.078 55.278 -2.200 RESID 11 (L): CB 39.633 39.633 42.667 -3.034 RESID 11 (L): H 8.191 8.191 9.072 -0.881 RESID 12 (Q): N 123.274 123.274 119.117 4.157 RESID 12 (Q): HA 4.382 4.382 4.848 -0.466 RESID 12 (Q): CA 53.574 53.574 54.884 -1.310 RESID 12 (Q): CB 26.803 26.803 30.970 -4.167 RESID 12 (Q): H 8.280 8.280 8.507 -0.227 RESID 13 (S): N 119.027 119.027 115.200 3.827 RESID 13 (S): HA 4.471 4.471 5.060 -0.589 RESID 13 (S): CA 55.869 55.869 57.714 -1.845 RESID 13 (S): CB 61.424 61.424 64.963 -3.539 RESID 13 (S): H 8.178 8.178 8.648 -0.470 RESID 14 (A): N 128.314 128.314 124.100 4.214 RESID 14 (A): HA 4.434 4.434 4.979 -0.545 RESID 14 (A): CA 49.696 49.696 51.809 -2.114 RESID 14 (A): CB 17.081 17.081 19.324 -2.243 RESID 14 (A): H 8.195 8.195 8.696 -0.501 RESID 15 (L): N 125.175 125.175 117.739 7.436 RESID 15 (L): HA 4.640 4.640 5.045 -0.405 RESID 15 (L): CA 50.604 50.604 52.995 -2.391 RESID 15 (L): CB 39.467 39.467 43.153 -3.686 RESID 15 (L): H 8.050 8.050 8.668 -0.618 RESID 16 (P): HA 4.504 4.504 4.753 -0.249 RESID 16 (P): CA 60.631 60.631 62.721 -2.090 RESID 16 (P): CB 29.658 29.658 32.714 -3.056 RESID 17 (V): N 123.223 123.223 119.812 3.411 RESID 17 (V): HA 4.134 4.134 4.367 -0.233 RESID 17 (V): CA 59.827 59.827 62.006 -2.179 RESID 17 (V): CB 30.377 30.377 32.964 -2.587 RESID 17 (V): H 8.134 8.134 8.564 -0.430 RESID 18 (I): N 127.777 127.777 118.917 8.860 RESID 18 (I): HA 4.243 4.243 4.746 -0.503 RESID 18 (I): CA 58.322 58.322 60.286 -1.964 RESID 18 (I): CB 36.254 36.254 40.848 -4.594 RESID 18 (I): H 8.187 8.187 8.477 -0.290 RESID 19 (E): N 128.148 128.148 121.398 6.750 RESID 19 (E): HA 4.337 4.337 4.735 -0.398 RESID 19 (E): CA 54.091 54.091 55.538 -1.447 RESID 19 (E): CB 28.176 28.176 32.023 -3.846 RESID 19 (E): H 8.475 8.475 8.813 -0.338 RESID 20 (N): N 122.788 122.788 117.429 5.359 RESID 20 (N): HA 4.695 4.695 4.762 -0.067 RESID 20 (N): CA 50.822 50.822 52.694 -1.872 RESID 20 (N): CB 36.366 36.366 40.727 -4.361 RESID 20 (N): H 8.477 8.477 8.381 0.096 RESID 21 (A): N 127.253 127.253 123.482 3.771 RESID 21 (A): HA 4.321 4.321 4.576 -0.255 RESID 21 (A): CA 50.688 50.688 51.871 -1.183 RESID 21 (A): CB 16.913 16.913 19.157 -2.244 RESID 21 (A): H 8.325 8.325 8.603 -0.278 RESID 22 (E): N 122.044 122.044 126.087 -4.043 RESID 22 (E): HA 4.293 4.293 4.266 0.027 RESID 22 (E): CA 54.583 54.583 55.946 -1.363 RESID 22 (E): CB 27.285 27.285 27.284 0.001 RESID 22 (E): H 8.415 8.415 8.896 -0.481 RESID 23 (K): N 123.622 123.622 120.441 3.181 RESID 23 (K): HA 4.325 4.325 4.128 0.197 RESID 23 (K): CA 54.496 54.496 56.048 -1.552 RESID 23 (K): CB 30.653 30.653 32.955 -2.302 RESID 23 (K): H 8.127 8.127 7.522 0.605 RESID 24 (N): N 120.652 120.652 118.802 1.850 RESID 24 (N): HA 4.841 4.841 4.789 0.052 RESID 24 (N): CA 50.663 50.663 53.148 -2.485 RESID 24 (N): CB 36.775 36.775 38.789 -2.014 RESID 24 (N): H 8.424 8.424 8.492 -0.068 RESID 25 (T): N 117.102 117.102 112.783 4.319 RESID 25 (T): HA 4.367 4.367 4.681 -0.314 RESID 25 (T): CA 59.500 59.500 60.812 -1.312 RESID 25 (T): CB 67.610 67.610 70.813 -3.203 RESID 25 (T): H 7.852 7.852 8.410 -0.558 RESID 26 (V): N 126.491 126.491 120.765 5.726 RESID 26 (V): HA 4.167 4.167 4.309 -0.142 RESID 26 (V): CA 60.193 60.193 61.628 -1.435 RESID 26 (V): CB 29.605 29.605 34.553 -4.948 RESID 26 (V): H 8.080 8.080 8.542 -0.462 RESID 27 (V): N 132.992 132.992 128.230 4.762 RESID 27 (V): HA 4.081 4.081 4.425 -0.344 RESID 27 (V): CA 58.984 58.984 61.049 -2.065 RESID 27 (V): CB 31.540 31.540 33.820 -2.280 RESID 27 (V): H 8.830 8.830 8.962 -0.132 RESID 28 (T): N 123.576 123.576 121.144 2.432 RESID 28 (T): HA 5.553 5.553 4.453 1.100 RESID 28 (T): CA 58.738 58.738 61.352 -2.614 RESID 28 (T): CB 68.443 68.443 69.060 -0.617 RESID 28 (T): H 8.165 8.165 8.268 -0.103 RESID 29 (K): N 129.099 129.099 126.855 2.244 RESID 29 (K): HA 4.942 4.942 4.576 0.366 RESID 29 (K): CA 51.779 51.779 54.523 -2.744 RESID 29 (K): CB 35.096 35.096 34.762 0.334 RESID 29 (K): H 9.273 9.273 7.758 1.515 RESID 30 (T): N 123.510 123.510 117.906 5.604 RESID 30 (T): HA 5.428 5.428 4.791 0.637 RESID 30 (T): CA 59.784 59.784 62.038 -2.254 RESID 30 (T): CB 67.818 67.818 70.531 -2.713 RESID 30 (T): H 8.993 8.993 8.380 0.613 RESID 31 (L): N 128.293 128.293 124.928 3.365 RESID 31 (L): HA 5.220 5.220 4.961 0.259 RESID 31 (L): CA 50.055 50.055 53.166 -3.111 RESID 31 (L): CB 43.399 43.399 45.968 -2.569 RESID 31 (L): H 9.557 9.557 8.613 0.944 RESID 32 (V): N 126.919 126.919 120.908 6.011 RESID 32 (V): HA 4.451 4.451 4.408 0.043 RESID 32 (V): CA 59.664 59.664 60.970 -1.306 RESID 32 (V): CB 29.449 29.449 32.127 -2.678 RESID 32 (V): H 9.364 9.364 8.789 0.575 RESID 33 (L): N 133.503 133.503 129.481 4.022 RESID 33 (L): HA 4.556 4.556 4.624 -0.068 RESID 33 (L): CA 52.004 52.004 52.426 -0.422 RESID 33 (L): CB 36.847 36.847 40.861 -4.014 RESID 33 (L): H 8.587 8.587 8.389 0.198 RESID 34 (P): HA 4.481 4.481 4.370 0.111 RESID 34 (P): CA 60.445 60.445 62.505 -2.060 RESID 34 (P): CB 29.565 29.565 32.232 -2.667 RESID 35 (K): N 127.420 127.420 119.268 8.152 RESID 35 (K): HA 4.366 4.366 4.474 -0.108 RESID 35 (K): CA 55.119 55.119 56.318 -1.199 RESID 35 (K): CB 30.594 30.594 32.365 -1.771 RESID 35 (K): H 8.666 8.666 8.477 0.189 RESID 36 (S): N 122.222 122.222 116.804 5.418 RESID 36 (S): HA 4.753 4.753 4.640 0.113 RESID 36 (S): CA 55.328 55.328 57.564 -2.236 RESID 36 (S): CB 61.728 61.728 64.717 -2.989 RESID 36 (S): H 8.771 8.771 8.768 0.003 RESID 37 (D): N 126.346 126.346 120.350 5.996 RESID 37 (D): HA 4.454 4.454 4.545 -0.091 RESID 37 (D): CA 54.616 54.616 56.122 -1.506 RESID 37 (D): CB 37.985 37.985 41.037 -3.052 RESID 37 (D): H 8.859 8.859 8.653 0.206 RESID 38 (D): N 119.171 119.171 119.095 0.076 RESID 38 (D): HA 4.615 4.615 4.863 -0.248 RESID 38 (D): CA 50.788 50.788 53.629 -2.841 RESID 38 (D): CB 37.635 37.635 41.123 -3.488 RESID 38 (D): H 7.944 7.944 8.161 -0.217 RESID 39 (G): N 110.352 110.352 107.697 2.655 RESID 39 (G): CA 42.761 42.761 45.420 -2.659 RESID 39 (G): H 8.145 8.145 8.185 -0.040 RESID 40 (S): N 120.090 120.090 114.931 5.159 RESID 40 (S): HA 4.877 4.877 5.070 -0.193 RESID 40 (S): CA 56.525 56.525 57.356 -0.831 RESID 40 (S): CB 62.245 62.245 65.183 -2.938 RESID 40 (S): H 8.344 8.344 7.750 0.594 RESID 41 (Q): N 122.551 122.551 123.698 -1.147 RESID 41 (Q): HA 4.927 4.927 4.725 0.202 RESID 41 (Q): CA 53.414 53.414 54.549 -1.135 RESID 41 (Q): CB 30.314 30.314 33.386 -3.072 RESID 41 (Q): H 8.627 8.627 9.183 -0.556 RESID 42 (Q): N 131.724 131.724 118.476 13.248 RESID 42 (Q): HA 5.611 5.611 4.679 0.932 RESID 42 (Q): CA 52.072 52.072 54.414 -2.342 RESID 42 (Q): CB 30.319 30.319 32.394 -2.075 RESID 42 (Q): H 9.189 9.189 8.715 0.474 RESID 43 (T): N 122.202 122.202 113.969 8.233 RESID 43 (T): HA 5.380 5.380 5.087 0.293 RESID 43 (T): CA 58.863 58.863 61.371 -2.508 RESID 43 (T): CB 68.893 68.893 72.603 -3.710 RESID 43 (T): H 9.139 9.139 8.087 1.052 RESID 44 (Q): N 127.190 127.190 121.700 5.490 RESID 44 (Q): HA 5.634 5.634 5.240 0.394 RESID 44 (Q): CA 51.668 51.668 54.751 -3.083 RESID 44 (Q): CB 28.910 28.910 33.203 -4.293 RESID 44 (Q): H 9.760 9.760 8.743 1.017 RESID 45 (T): N 123.479 123.479 119.446 4.033 RESID 45 (T): HA 5.421 5.421 4.810 0.611 RESID 45 (T): CA 60.071 60.071 62.654 -2.583 RESID 45 (T): CB 67.541 67.541 69.923 -2.382 RESID 45 (T): H 9.518 9.518 8.519 0.999 RESID 46 (I): N 133.908 133.908 127.927 5.981 RESID 46 (I): HA 5.003 5.003 4.736 0.267 RESID 46 (I): CA 58.471 58.471 60.503 -2.032 RESID 46 (I): CB 39.945 39.945 38.826 1.119 RESID 46 (I): H 9.830 9.830 8.923 0.907 RESID 47 (T): N 124.701 124.701 123.043 1.658 RESID 47 (T): HA 6.048 6.048 4.637 1.411 RESID 47 (T): CA 58.551 58.551 63.601 -5.050 RESID 47 (T): CB 67.819 67.819 69.255 -1.436 RESID 47 (T): H 8.843 8.843 8.496 0.347 RESID 48 (Y): N 127.369 127.369 121.848 5.521 RESID 48 (Y): HA 5.278 5.278 5.107 0.171 RESID 48 (Y): CA 53.729 53.729 56.392 -2.663 RESID 48 (Y): CB 39.432 39.432 41.367 -1.935 RESID 48 (Y): H 9.638 9.638 8.353 1.285 RESID 49 (K): N 122.138 122.138 118.017 4.121 RESID 49 (K): HA 4.656 4.656 4.596 0.060 RESID 49 (K): CA 52.972 52.972 56.433 -3.461 RESID 49 (K): CB 33.603 33.603 33.930 -0.327 RESID 49 (K): H 8.560 8.560 8.892 -0.332 RESID 50 (D): N 130.208 130.208 120.475 9.733 RESID 50 (D): HA 4.304 4.304 4.707 -0.403 RESID 50 (D): CA 54.760 54.760 54.846 -0.086 RESID 50 (D): CB 37.339 37.339 42.928 -5.589 RESID 50 (D): H 9.597 9.597 8.424 1.173 RESID 51 (K): N 124.586 124.586 117.789 6.797 RESID 51 (K): HA 4.531 4.531 4.373 0.158 RESID 51 (K): CA 53.734 53.734 56.455 -2.721 RESID 51 (K): CB 30.395 30.395 33.916 -3.521 RESID 51 (K): H 8.450 8.450 8.052 0.398 RESID 52 (T): N 120.044 120.044 115.267 4.777 RESID 52 (T): HA 4.717 4.717 4.451 0.266 RESID 52 (T): CA 59.313 59.313 61.227 -1.914 RESID 52 (T): CB 68.815 68.815 70.988 -2.173 RESID 52 (T): H 8.658 8.658 7.423 1.235 RESID 53 (F): N 128.987 128.987 124.135 4.852 RESID 53 (F): HA 4.283 4.283 4.438 -0.155 RESID 53 (F): CA 57.989 57.989 59.423 -1.434 RESID 53 (F): CB 38.311 38.311 37.298 1.012 RESID 53 (F): H 9.218 9.218 8.685 0.533 RESID 54 (L): N 124.874 124.874 125.441 -0.567 RESID 54 (L): HA 4.929 4.929 4.225 0.704 RESID 54 (L): CA 54.241 54.241 57.340 -3.099 RESID 54 (L): CB 40.517 40.517 42.526 -2.009 RESID 54 (L): H 9.391 9.391 8.776 0.615 RESID 55 (S): N 115.516 115.516 108.543 6.973 RESID 55 (S): HA 5.194 5.194 5.444 -0.250 RESID 55 (S): CA 55.818 55.818 57.058 -1.240 RESID 55 (S): CB 63.474 63.474 66.919 -3.445 RESID 55 (S): H 8.736 8.736 7.688 1.048 RESID 56 (L): N 124.352 124.352 121.472 2.880 RESID 56 (L): HA 5.543 5.543 5.144 0.399 RESID 56 (L): CA 51.637 51.637 54.550 -2.913 RESID 56 (L): CB 45.513 45.513 45.976 -0.463 RESID 56 (L): H 8.328 8.328 8.690 -0.362 RESID 57 (A): N 131.450 131.450 130.812 0.638 RESID 57 (A): HA 5.505 5.505 5.186 0.319 RESID 57 (A): CA 48.202 48.202 49.992 -1.790 RESID 57 (A): CB 18.964 18.964 20.302 -1.338 RESID 57 (A): H 9.208 9.208 8.360 0.848 RESID 58 (I): N 126.248 126.248 126.382 -0.134 RESID 58 (I): HA 4.784 4.784 4.258 0.526 RESID 58 (I): CA 58.247 58.247 62.127 -3.880 RESID 58 (I): CB 38.045 38.045 37.219 0.826 RESID 58 (I): H 9.597 9.597 8.116 1.481 RESID 59 (Q): N 132.065 132.065 128.101 3.964 RESID 59 (Q): HA 5.247 5.247 4.531 0.716 RESID 59 (Q): CA 52.164 52.164 56.203 -4.039 RESID 59 (Q): CB 29.661 29.661 30.761 -1.100 RESID 59 (Q): H 9.389 9.389 8.652 0.737 RESID 60 (Q): N 130.314 130.314 118.249 12.065 RESID 60 (Q): HA 5.209 5.209 4.822 0.387 RESID 60 (Q): CA 52.021 52.021 55.388 -3.367 RESID 60 (Q): CB 29.476 29.476 33.660 -4.184 RESID 60 (Q): H 9.471 9.471 8.813 0.658 RESID 61 (K): N 131.044 131.044 124.912 6.132 RESID 61 (K): HA 5.415 5.415 5.159 0.256 RESID 61 (K): CA 53.120 53.120 56.290 -3.170 RESID 61 (K): CB 32.417 32.417 35.927 -3.510 RESID 61 (K): H 8.893 8.893 9.113 -0.220 RESID 62 (R): N 125.397 125.397 121.985 3.412 RESID 62 (R): HA 5.003 5.003 5.299 -0.296 RESID 62 (R): CA 51.091 51.091 53.602 -2.511 RESID 62 (R): CB 29.878 29.878 31.767 -1.889 RESID 62 (R): H 9.120 9.120 8.647 0.473 RESID 63 (P): HA 4.975 4.975 4.858 0.117 RESID 63 (P): CA 59.497 59.497 62.758 -3.261 RESID 63 (P): CB 29.884 29.884 32.411 -2.527 RESID 64 (V): N 121.305 121.305 114.739 6.566 RESID 64 (V): HA 4.024 4.024 4.621 -0.597 RESID 64 (V): CA 59.677 59.677 59.711 -0.034 RESID 64 (V): CB 30.365 30.365 34.613 -4.248 RESID 64 (V): H 7.520 7.520 8.595 -1.075 RESID 65 (S): N 123.215 123.215 115.397 7.818 RESID 65 (S): HA 4.521 4.521 4.839 -0.318 RESID 65 (S): CA 54.897 54.897 56.647 -1.750 RESID 65 (S): CB 62.564 62.564 65.752 -3.188 RESID 65 (S): H 8.080 8.080 8.448 -0.368 RESID 66 (D): N 123.802 123.802 122.005 1.797 RESID 66 (D): HA 4.429 4.429 4.456 -0.027 RESID 66 (D): CA 55.378 55.378 56.822 -1.444 RESID 66 (D): CB 38.038 38.038 40.509 -2.471 RESID 66 (D): H 8.900 8.900 8.885 0.015 RESID 67 (E): N 121.943 121.943 120.188 1.755 RESID 67 (E): HA 4.189 4.189 4.032 0.157 RESID 67 (E): CA 57.440 57.440 59.051 -1.611 RESID 67 (E): CB 26.785 26.785 29.590 -2.805 RESID 67 (E): H 8.717 8.717 8.430 0.287 RESID 68 (L): N 125.458 125.458 120.928 4.530 RESID 68 (L): HA 4.343 4.343 4.126 0.217 RESID 68 (L): CA 54.472 54.472 57.108 -2.636 RESID 68 (L): CB 39.404 39.404 41.363 -1.959 RESID 68 (L): H 7.820 7.820 7.888 -0.068 RESID 69 (K): N 123.868 123.868 119.169 4.699 RESID 69 (K): HA 4.006 4.006 3.975 0.030 RESID 69 (K): CA 57.617 57.617 59.709 -2.092 RESID 69 (K): CB 30.037 30.037 31.992 -1.955 RESID 69 (K): H 8.690 8.690 8.214 0.476 RESID 70 (T): N 117.109 117.109 117.214 -0.105 RESID 70 (T): HA 4.088 4.088 3.906 0.182 RESID 70 (T): CA 63.879 63.879 66.763 -2.884 RESID 70 (T): CB 66.383 66.383 68.767 -2.384 RESID 70 (T): H 7.935 7.935 7.780 0.155 RESID 71 (Y): N 127.006 127.006 122.264 4.742 RESID 71 (Y): HA 4.205 4.205 4.227 -0.022 RESID 71 (Y): CA 60.225 60.225 61.923 -1.698 RESID 71 (Y): CB 36.545 36.545 38.153 -1.608 RESID 71 (Y): H 7.683 7.683 7.734 -0.051 RESID 72 (I): N 125.064 125.064 120.121 4.943 RESID 72 (I): HA 3.679 3.679 3.726 -0.047 RESID 72 (I): CA 62.895 62.895 64.990 -2.095 RESID 72 (I): CB 36.276 36.276 37.882 -1.606 RESID 72 (I): H 9.083 9.083 7.641 1.442 RESID 73 (D): N 124.900 124.900 119.486 5.414 RESID 73 (D): HA 4.389 4.389 4.406 -0.017 RESID 73 (D): CA 55.038 55.038 56.895 -1.857 RESID 73 (D): CB 38.107 38.107 41.148 -3.041 RESID 73 (D): H 8.751 8.751 8.042 0.709 RESID 74 (Q): N 117.025 117.025 117.086 -0.061 RESID 74 (Q): HA 4.138 4.138 4.066 0.072 RESID 74 (Q): CA 54.810 54.810 58.022 -3.212 RESID 74 (Q): CB 27.564 27.564 29.311 -1.747 RESID 74 (Q): H 7.447 7.447 8.226 -0.779 RESID 75 (H): N 116.494 116.494 114.136 2.358 RESID 75 (H): HA 4.716 4.716 4.726 -0.010 RESID 75 (H): CA 54.066 54.066 56.515 -2.449 RESID 75 (H): CB 28.302 28.302 33.114 -4.812 RESID 75 (H): H 8.402 8.402 8.007 0.395 RESID 76 (G): N 112.564 112.564 105.731 6.833 RESID 76 (G): CA 41.896 41.896 44.907 -3.011 RESID 76 (G): H 9.091 9.091 7.561 1.530 RESID 77 (V): N 124.763 124.763 120.259 4.504 RESID 77 (V): HA 3.565 3.565 3.849 -0.284 RESID 77 (V): CA 64.951 64.951 64.444 0.507 RESID 77 (V): CB 29.838 29.838 32.275 -2.437 RESID 77 (V): H 8.927 8.927 8.715 0.212 RESID 78 (E): N 124.388 124.388 120.718 3.670 RESID 78 (E): HA 4.148 4.148 4.038 0.110 RESID 78 (E): CA 58.316 58.316 59.921 -1.605 RESID 78 (E): CB 26.459 26.459 28.657 -2.198 RESID 78 (E): H 8.781 8.781 8.633 0.148 RESID 79 (E): N 121.887 121.887 117.643 4.244 RESID 79 (E): HA 4.188 4.188 4.158 0.030 RESID 79 (E): CA 56.545 56.545 58.860 -2.315 RESID 79 (E): CB 27.033 27.033 28.589 -1.556 RESID 79 (E): H 9.231 9.231 8.721 0.510 RESID 80 (T): N 120.781 120.781 117.142 3.639 RESID 80 (T): HA 4.059 4.059 3.892 0.167 RESID 80 (T): CA 65.487 65.487 66.474 -0.987 RESID 80 (T): CB 64.369 64.369 68.631 -4.262 RESID 80 (T): H 7.858 7.858 8.295 -0.437 RESID 81 (Q): N 125.303 125.303 121.164 4.139 RESID 81 (Q): HA 4.044 4.044 3.928 0.116 RESID 81 (Q): CA 56.969 56.969 59.319 -2.349 RESID 81 (Q): CB 26.077 26.077 28.434 -2.357 RESID 81 (Q): H 8.765 8.765 7.771 0.994 RESID 82 (K): N 120.458 120.458 119.665 0.793 RESID 82 (K): HA 4.089 4.089 3.926 0.163 RESID 82 (K): CA 57.312 57.312 59.046 -1.734 RESID 82 (K): CB 30.154 30.154 31.870 -1.716 RESID 82 (K): H 7.521 7.521 7.769 -0.248 RESID 83 (A): N 125.234 125.234 122.203 3.031 RESID 83 (A): HA 4.217 4.217 3.780 0.437 RESID 83 (A): CA 52.442 52.442 54.717 -2.275 RESID 83 (A): CB 15.287 15.287 17.500 -2.213 RESID 83 (A): H 7.782 7.782 7.554 0.228 RESID 84 (L): N 123.348 123.348 117.679 5.669 RESID 84 (L): HA 4.058 4.058 3.881 0.177 RESID 84 (L): CA 55.499 55.499 57.462 -1.963 RESID 84 (L): CB 39.308 39.308 41.191 -1.883 RESID 84 (L): H 8.590 8.590 7.659 0.931 RESID 85 (L): N 122.872 122.872 119.574 3.298 RESID 85 (L): HA 4.170 4.170 3.954 0.216 RESID 85 (L): CA 55.396 55.396 57.543 -2.147 RESID 85 (L): CB 38.741 38.741 40.334 -1.593 RESID 85 (L): H 7.892 7.892 7.438 0.454 RESID 86 (E): N 122.713 122.713 118.960 3.753 RESID 86 (E): HA 4.085 4.085 3.961 0.124 RESID 86 (E): CA 56.745 56.745 59.224 -2.479 RESID 86 (E): CB 26.903 26.903 29.610 -2.707 RESID 86 (E): H 8.124 8.124 8.243 -0.119 RESID 87 (A): N 123.163 123.163 120.828 2.335 RESID 87 (A): HA 4.141 4.141 4.097 0.044 RESID 87 (A): CA 52.268 52.268 54.485 -2.217 RESID 87 (A): CB 15.632 15.632 18.662 -3.030 RESID 87 (A): H 7.765 7.765 7.512 0.253 RESID 88 (E): N 121.945 121.945 117.919 4.026 RESID 88 (E): HA 4.084 4.084 4.188 -0.104 RESID 88 (E): CA 56.935 56.935 58.282 -1.347 RESID 88 (E): CB 28.027 28.027 29.360 -1.333 RESID 88 (E): H 7.846 7.846 7.849 -0.003 RESID 89 (E): N 117.978 117.978 119.990 -2.012 RESID 89 (E): HA 4.093 4.093 4.174 -0.081 RESID 89 (E): CA 55.214 55.214 58.812 -3.598 RESID 89 (E): CB 27.407 27.407 28.963 -1.556 RESID 89 (E): H 7.634 7.634 7.947 -0.313 RESID 90 (K): N 117.519 117.519 114.778 2.741 RESID 90 (K): HA 4.431 4.431 4.453 -0.022 RESID 90 (K): CA 53.018 53.018 55.034 -2.016 RESID 90 (K): CB 31.031 31.031 32.707 -1.676 RESID 90 (K): H 7.247 7.247 7.405 -0.158 RESID 91 (D): N 124.888 124.888 123.175 1.713 RESID 91 (D): HA 4.683 4.683 4.544 0.139 RESID 91 (D): CA 51.199 51.199 54.596 -3.397 RESID 91 (D): CB 39.581 39.581 42.413 -2.832 RESID 91 (D): H 7.370 7.370 7.503 -0.133 RESID 92 (K): N 129.311 129.311 126.216 3.095 RESID 92 (K): HA 4.013 4.013 3.999 0.014 RESID 92 (K): CA 57.216 57.216 59.662 -2.446 RESID 92 (K): CB 30.015 30.015 32.574 -2.559 RESID 92 (K): H 8.795 8.795 8.761 0.034 RESID 93 (S): N 118.112 118.112 115.677 2.435 RESID 93 (S): HA 4.439 4.439 4.251 0.188 RESID 93 (S): CA 58.945 58.945 61.092 -2.147 RESID 93 (S): CB 60.278 60.278 63.000 -2.722 RESID 93 (S): H 8.488 8.488 8.314 0.174 RESID 94 (I): N 128.950 128.950 123.382 5.568 RESID 94 (I): HA 3.482 3.482 3.400 0.082 RESID 94 (I): CA 62.349 62.349 65.064 -2.716 RESID 94 (I): CB 34.753 34.753 37.931 -3.178 RESID 94 (I): H 7.722 7.722 8.117 -0.395 RESID 95 (I): N 123.598 123.598 119.256 4.342 RESID 95 (I): HA 3.595 3.595 3.514 0.081 RESID 95 (I): CA 62.747 62.747 65.512 -2.765 RESID 95 (I): CB 35.972 35.972 37.463 -1.491 RESID 95 (I): H 8.378 8.378 8.122 0.256 RESID 96 (E): N 118.317 118.317 118.351 -0.034 RESID 96 (E): HA 3.984 3.984 3.914 0.070 RESID 96 (E): CA 56.495 56.495 59.327 -2.832 RESID 96 (E): CB 27.173 27.173 29.615 -2.442 RESID 96 (E): H 7.680 7.680 7.566 0.114 RESID 97 (A): N 124.797 124.797 120.643 4.154 RESID 97 (A): HA 3.825 3.825 3.983 -0.158 RESID 97 (A): CA 52.297 52.297 53.892 -1.595 RESID 97 (A): CB 14.989 14.989 17.597 -2.608 RESID 97 (A): H 7.383 7.383 7.155 0.228 RESID 98 (R): N 115.469 115.469 115.940 -0.471 RESID 98 (R): HA 4.306 4.306 4.375 -0.069 RESID 98 (R): CA 56.490 56.490 57.257 -0.767 RESID 98 (R): CB 28.238 28.238 29.520 -1.282 RESID 98 (R): H 8.229 8.229 7.744 0.485 RESID 99 (K): N 120.219 120.219 117.701 2.518 RESID 99 (K): HA 4.258 4.258 4.141 0.117 RESID 99 (K): CA 55.241 55.241 57.279 -2.038 RESID 99 (K): CB 30.496 30.496 32.723 -2.227 RESID 99 (K): H 7.270 7.270 7.406 -0.136 RESID 100 (L): N 123.800 123.800 120.008 3.792 RESID 100 (L): HA 4.341 4.341 4.431 -0.090 RESID 100 (L): CA 52.079 52.079 53.970 -1.891 RESID 100 (L): CB 39.131 39.131 42.069 -2.938 RESID 100 (L): H 7.837 7.837 7.744 0.093 RESID 101 (A): N 130.512 130.512 124.084 6.428 RESID 101 (A): HA 4.376 4.376 4.470 -0.094 RESID 101 (A): CA 50.404 50.404 53.127 -2.723 RESID 101 (A): CB 15.796 15.796 18.952 -3.156 RESID 101 (A): H 8.213 8.213 8.967 -0.754 RESID 102 (G): N 110.659 110.659 105.565 5.094 RESID 102 (G): CA 43.893 43.893 44.806 -0.913 RESID 102 (G): H 8.738 8.738 7.999 0.739 RESID 103 (F): N 123.097 123.097 122.492 0.605 RESID 103 (F): HA 5.220 5.220 5.164 0.056 RESID 103 (F): CA 53.768 53.768 56.487 -2.719 RESID 103 (F): CB 40.574 40.574 41.650 -1.076 RESID 103 (F): H 7.514 7.514 7.535 -0.021 RESID 104 (K): N 130.652 130.652 126.653 3.999 RESID 104 (K): HA 4.120 4.120 4.473 -0.353 RESID 104 (K): CA 52.979 52.979 53.793 -0.814 RESID 104 (K): CB 34.237 34.237 36.532 -2.296 RESID 104 (K): H 7.473 7.473 8.327 -0.854 RESID 105 (L): N 127.372 127.372 124.449 2.923 RESID 105 (L): HA 4.996 4.996 4.903 0.093 RESID 105 (L): CA 51.736 51.736 54.145 -2.409 RESID 105 (L): CB 43.964 43.964 44.749 -0.785 RESID 105 (L): H 8.393 8.393 8.174 0.219 RESID 106 (E): N 129.358 129.358 125.496 3.862 RESID 106 (E): HA 4.844 4.844 4.834 0.010 RESID 106 (E): CA 52.790 52.790 54.856 -2.066 RESID 106 (E): CB 31.628 31.628 33.385 -1.756 RESID 106 (E): H 8.849 8.849 8.888 -0.039 RESID 107 (T): N 131.118 131.118 113.218 17.900 RESID 107 (T): HA 5.110 5.110 5.164 -0.054 RESID 107 (T): CA 59.832 59.832 61.137 -1.305 RESID 107 (T): CB 66.671 66.671 71.926 -5.255 RESID 107 (T): H 9.433 9.433 8.236 1.197 RESID 108 (K): N 129.114 129.114 119.792 9.322 RESID 108 (K): HA 4.824 4.824 4.645 0.179 RESID 108 (K): CA 52.194 52.194 55.100 -2.906 RESID 108 (K): CB 34.388 34.388 35.152 -0.764 RESID 108 (K): H 9.410 9.410 9.047 0.363 RESID 109 (L): N 129.323 129.323 123.290 6.033 RESID 109 (L): HA 4.704 4.704 4.516 0.188 RESID 109 (L): CA 52.108 52.108 54.477 -2.369 RESID 109 (L): CB 39.655 39.655 42.335 -2.680 RESID 109 (L): H 8.862 8.862 8.568 0.294 RESID 110 (L): N 129.123 129.123 127.678 1.445 RESID 110 (L): HA 4.223 4.223 4.233 -0.010 RESID 110 (L): CA 53.782 53.782 56.486 -2.704 RESID 110 (L): CB 40.661 40.661 42.376 -1.715 RESID 110 (L): H 8.373 8.373 8.613 -0.240 RESID 111 (S): N 114.587 114.587 110.732 3.855 RESID 111 (S): HA 4.557 4.557 4.545 0.012 RESID 111 (S): CA 53.889 53.889 57.031 -3.142 RESID 111 (S): CB 61.830 61.830 64.418 -2.588 RESID 111 (S): H 8.400 8.400 7.843 0.557 RESID 112 (A): N 118.269 118.269 123.126 -4.857 RESID 112 (A): HA 4.309 4.309 4.249 0.060 RESID 112 (A): CA 51.214 51.214 54.574 -3.360 RESID 112 (A): CB 16.588 16.588 18.469 -1.881 RESID 112 (A): H 8.556 8.556 8.617 -0.061 RESID 113 (T): N 102.878 102.878 103.078 -0.200 RESID 113 (T): HA 4.662 4.662 4.492 0.170 RESID 113 (T): CA 58.689 58.689 61.271 -2.582 RESID 113 (T): CB 67.905 67.905 69.015 -1.110 RESID 113 (T): H 8.065 8.065 7.726 0.339 RESID 114 (E): N 126.514 126.514 118.954 7.560 RESID 114 (E): HA 5.014 5.014 5.076 -0.062 RESID 114 (E): CA 54.007 54.007 55.355 -1.348 RESID 114 (E): CB 32.913 32.913 33.463 -0.550 RESID 114 (E): H 7.357 7.357 7.939 -0.582 RESID 115 (L): N 128.058 128.058 115.822 12.236 RESID 115 (L): HA 4.922 4.922 5.277 -0.355 RESID 115 (L): CA 51.324 51.324 53.248 -1.924 RESID 115 (L): CB 44.139 44.139 46.611 -2.472 RESID 115 (L): H 8.930 8.930 8.965 -0.035 RESID 116 (Q): N 126.540 126.540 118.841 7.699 RESID 116 (Q): HA 5.715 5.715 5.137 0.578 RESID 116 (Q): CA 51.700 51.700 54.691 -2.991 RESID 116 (Q): CB 32.292 32.292 33.372 -1.080 RESID 116 (Q): H 9.221 9.221 8.846 0.375 RESID 117 (T): N 125.213 125.213 121.826 3.387 RESID 117 (T): HA 5.353 5.353 5.348 0.005 RESID 117 (T): CA 58.926 58.926 60.687 -1.761 RESID 117 (T): CB 68.948 68.948 71.797 -2.849 RESID 117 (T): H 9.030 9.030 8.824 0.206 RESID 118 (T): N 127.799 127.799 117.499 10.300 RESID 118 (T): HA 5.527 5.527 5.161 0.366 RESID 118 (T): CA 59.201 59.201 62.123 -2.922 RESID 118 (T): CB 67.721 67.721 72.251 -4.530 RESID 118 (T): H 9.459 9.459 8.937 0.522 RESID 119 (T): N 129.258 129.258 121.553 7.705 RESID 119 (T): HA 4.885 4.885 4.545 0.340 RESID 119 (T): CA 58.463 58.463 61.461 -2.998 RESID 119 (T): CB 67.459 67.459 69.892 -2.433 RESID 119 (T): H 9.147 9.147 8.903 0.244 RESID 120 (S): N 123.389 123.389 121.899 1.490 RESID 120 (S): HA 5.328 5.328 4.779 0.549 RESID 120 (S): CA 54.386 54.386 56.675 -2.289 RESID 120 (S): CB 63.031 63.031 63.397 -0.366 RESID 120 (S): H 8.786 8.786 8.419 0.367 RESID 121 (F): N 121.245 121.245 127.724 -6.479 RESID 121 (F): HA 5.112 5.112 4.794 0.318 RESID 121 (F): CA 53.192 53.192 56.386 -3.194 RESID 121 (F): CB 40.265 40.265 38.242 2.023 RESID 121 (F): H 8.831 8.831 9.036 -0.205 RESID 122 (D): N 124.765 124.765 126.567 -1.802 RESID 122 (D): HA 4.840 4.840 4.820 0.020 RESID 122 (D): CA 49.837 49.837 53.710 -3.873 RESID 122 (D): CB 38.485 38.485 40.209 -1.724 RESID 122 (D): H 8.819 8.819 8.827 -0.008 RESID 123 (F): N 124.303 124.303 123.131 1.172 RESID 123 (F): HA 4.674 4.674 4.211 0.463 RESID 123 (F): CA 57.798 57.798 61.695 -3.897 RESID 123 (F): CB 35.540 35.540 38.826 -3.286 RESID 123 (F): H 8.262 8.262 8.050 0.212 RESID 124 (Q): N 120.792 120.792 118.212 2.580 RESID 124 (Q): HA 4.434 4.434 4.120 0.314 RESID 124 (Q): CA 56.083 56.083 58.673 -2.590 RESID 124 (Q): CB 27.129 27.129 28.949 -1.820 RESID 124 (Q): H 8.954 8.954 8.216 0.738 RESID 125 (V): N 114.091 114.091 110.520 3.571 RESID 125 (V): HA 4.409 4.409 4.338 0.071 RESID 125 (V): CA 59.298 59.298 61.286 -1.988 RESID 125 (V): CB 32.572 32.572 33.222 -0.650 RESID 125 (V): H 7.026 7.026 7.941 -0.915 RESID 126 (L): N 125.158 125.158 123.669 1.489 RESID 126 (L): HA 4.475 4.475 4.548 -0.073 RESID 126 (L): CA 53.175 53.175 54.398 -1.223 RESID 126 (L): CB 42.054 42.054 43.160 -1.107 RESID 126 (L): H 8.106 8.106 7.569 0.537 RESID 127 (D): N 130.026 130.026 129.585 0.441 RESID 127 (D): HA 4.841 4.841 4.672 0.169 RESID 127 (D): CA 50.198 50.198 53.914 -3.716 RESID 127 (D): CB 37.689 37.689 40.370 -2.681 RESID 127 (D): H 9.129 9.129 8.934 0.195 RESID 128 (V): N 128.833 128.833 124.515 4.318 RESID 128 (V): HA 3.524 3.524 3.659 -0.135 RESID 128 (V): CA 63.668 63.668 66.411 -2.743 RESID 128 (V): CB 29.495 29.495 31.752 -2.257 RESID 128 (V): H 8.288 8.288 7.985 0.303 RESID 129 (K): N 123.914 123.914 120.578 3.336 RESID 129 (K): HA 4.043 4.043 3.952 0.091 RESID 129 (K): CA 56.789 56.789 60.016 -3.227 RESID 129 (K): CB 28.937 28.937 32.338 -3.401 RESID 129 (K): H 8.226 8.226 8.345 -0.119 RESID 130 (K): N 121.888 121.888 117.789 4.099 RESID 130 (K): HA 4.085 4.085 4.095 -0.010 RESID 130 (K): CA 56.146 56.146 58.413 -2.268 RESID 130 (K): CB 30.340 30.340 32.106 -1.766 RESID 130 (K): H 7.590 7.590 7.839 -0.249 RESID 131 (A): N 123.088 123.088 122.280 0.808 RESID 131 (A): HA 3.927 3.927 4.217 -0.290 RESID 131 (A): CA 52.402 52.402 54.934 -2.532 RESID 131 (A): CB 16.447 16.447 18.833 -2.386 RESID 131 (A): H 8.506 8.506 8.071 0.435 RESID 132 (S): N 110.456 110.456 113.580 -3.124 RESID 132 (S): HA 4.117 4.117 4.094 0.023 RESID 132 (S): CA 58.289 58.289 61.273 -2.984 RESID 132 (S): CB 61.034 61.034 62.940 -1.906 RESID 132 (S): H 7.986 7.986 8.348 -0.362 RESID 133 (Q): N 119.034 119.034 118.767 0.267 RESID 133 (Q): HA 4.402 4.402 4.391 0.011 RESID 133 (Q): CA 52.525 52.525 55.492 -2.967 RESID 133 (Q): CB 27.234 27.234 28.623 -1.389 RESID 133 (Q): H 7.233 7.233 7.517 -0.284 RESID 134 (L): N 123.291 123.291 120.772 2.519 RESID 134 (L): HA 4.393 4.393 4.679 -0.286 RESID 134 (L): CA 52.316 52.316 53.453 -1.137 RESID 134 (L): CB 38.847 38.847 43.111 -4.264 RESID 134 (L): H 7.411 7.411 7.528 -0.117 RESID 135 (E): N 128.446 128.446 122.792 5.654 RESID 135 (E): HA 3.946 3.946 3.894 0.052 RESID 135 (E): CA 57.384 57.384 59.290 -1.906 RESID 135 (E): CB 27.296 27.296 29.878 -2.582 RESID 135 (E): H 8.986 8.986 8.944 0.042 RESID 136 (H): N 117.593 117.593 117.402 0.191 RESID 136 (H): HA 4.383 4.383 4.384 -0.001 RESID 136 (H): CA 56.685 56.685 58.677 -1.992 RESID 136 (H): CB 28.413 28.413 29.898 -1.485 RESID 136 (H): H 9.226 9.226 7.828 1.398 RESID 137 (L): N 115.463 115.463 116.844 -1.381 RESID 137 (L): HA 4.507 4.507 4.337 0.170 RESID 137 (L): CA 51.948 51.948 55.602 -3.654 RESID 137 (L): CB 39.807 39.807 42.079 -2.272 RESID 137 (L): H 7.090 7.090 7.675 -0.585 RESID 138 (K): N 124.686 124.686 120.459 4.227 RESID 138 (K): HA 4.169 4.169 4.088 0.081 RESID 138 (K): CA 57.158 57.158 59.534 -2.376 RESID 138 (K): CB 30.088 30.088 32.345 -2.257 RESID 138 (K): H 7.698 7.698 7.873 -0.175 RESID 139 (N): N 118.077 118.077 114.133 3.944 RESID 139 (N): HA 4.673 4.673 4.557 0.116 RESID 139 (N): CA 51.782 51.782 54.114 -2.332 RESID 139 (N): CB 35.817 35.817 38.451 -2.634 RESID 139 (N): H 8.485 8.485 8.411 0.074 RESID 140 (I): N 120.880 120.880 121.009 -0.129 RESID 140 (I): HA 4.030 4.030 4.056 -0.026 RESID 140 (I): CA 59.566 59.566 61.454 -1.888 RESID 140 (I): CB 35.774 35.774 37.981 -2.207 RESID 140 (I): H 7.549 7.549 7.336 0.213 RESID 141 (G): N 110.676 110.676 115.417 -4.741 RESID 141 (G): CA 44.664 44.664 44.722 -0.058 RESID 141 (G): H 7.663 7.663 8.576 -0.913 RESID 142 (L): N 123.857 123.857 123.598 0.259 RESID 142 (L): HA 3.693 3.693 3.832 -0.139 RESID 142 (L): CA 55.193 55.193 58.113 -2.920 RESID 142 (L): CB 40.609 40.609 41.367 -0.758 RESID 142 (L): H 8.496 8.496 7.810 0.686 RESID 143 (E): N 118.407 118.407 118.129 0.278 RESID 143 (E): HA 3.786 3.786 4.022 -0.236 RESID 143 (E): CA 57.222 57.222 59.039 -1.817 RESID 143 (E): CB 26.513 26.513 29.126 -2.613 RESID 143 (E): H 8.672 8.672 8.506 0.166 RESID 144 (N): N 118.477 118.477 116.704 1.773 RESID 144 (N): HA 4.442 4.442 4.440 0.002 RESID 144 (N): CA 52.712 52.712 55.313 -2.601 RESID 144 (N): CB 35.955 35.955 38.387 -2.432 RESID 144 (N): H 7.656 7.656 8.265 -0.609 RESID 145 (L): N 125.354 125.354 119.770 5.584 RESID 145 (L): HA 3.797 3.797 3.952 -0.155 RESID 145 (L): CA 56.323 56.323 57.127 -0.804 RESID 145 (L): CB 39.573 39.573 42.496 -2.923 RESID 145 (L): H 7.758 7.758 7.910 -0.152 RESID 146 (L): N 116.372 116.372 118.282 -1.910 RESID 146 (L): HA 3.876 3.876 4.091 -0.215 RESID 146 (L): CA 53.243 53.243 54.778 -1.535 RESID 146 (L): CB 38.897 38.897 40.125 -1.228 RESID 146 (L): H 7.242 7.242 7.725 -0.483 RESID 147 (K): N 120.054 120.054 121.490 -1.436 RESID 147 (K): HA 4.312 4.312 4.396 -0.084 RESID 147 (K): CA 54.623 54.623 56.201 -1.578 RESID 147 (K): CB 30.260 30.260 33.938 -3.678 RESID 147 (K): H 7.185 7.185 8.634 -1.449 RESID 148 (N): N 119.498 119.498 119.465 0.033 RESID 148 (N): HA 4.962 4.962 4.929 0.033 RESID 148 (N): CA 49.774 49.774 51.812 -2.038 RESID 148 (N): CB 39.486 39.486 39.817 -0.331 RESID 148 (N): H 7.698 7.698 7.804 -0.106 RESID 149 (E): N 122.834 122.834 117.602 5.232 RESID 149 (E): HA 4.601 4.601 4.761 -0.160 RESID 149 (E): CA 52.219 52.219 54.133 -1.913 RESID 149 (E): CB 26.810 26.810 29.697 -2.887 RESID 149 (E): H 8.767 8.767 8.593 0.174 RESID 150 (P): HA 3.608 3.608 2.876 0.732 RESID 150 (P): CA 63.242 63.242 64.462 -1.220 RESID 150 (P): CB 28.095 28.095 31.338 -3.243 RESID 151 (S): N 112.839 112.839 110.785 2.054 RESID 151 (S): HA 3.835 3.835 4.518 -0.683 RESID 151 (S): CA 59.270 59.270 57.000 2.270 RESID 151 (S): CB 59.451 59.451 62.507 -3.056 RESID 151 (S): H 8.519 8.519 7.752 0.767 RESID 152 (K): N 126.710 126.710 124.068 2.642 RESID 152 (K): HA 4.248 4.248 4.033 0.215 RESID 152 (K): CA 55.765 55.765 59.552 -3.787 RESID 152 (K): CB 30.257 30.257 32.429 -2.172 RESID 152 (K): H 7.006 7.006 7.424 -0.418 RESID 153 (Y): N 123.239 123.239 117.039 6.200 RESID 153 (Y): HA 4.258 4.258 4.424 -0.166 RESID 153 (Y): CA 59.309 59.309 58.585 0.724 RESID 153 (Y): CB 36.334 36.334 37.400 -1.066 RESID 153 (Y): H 8.058 8.058 8.160 -0.102 RESID 154 (I): N 120.253 120.253 121.027 -0.774 RESID 154 (I): HA 3.373 3.373 3.115 0.258 RESID 154 (I): CA 63.114 63.114 65.154 -2.040 RESID 154 (I): CB 35.948 35.948 37.069 -1.121 RESID 154 (I): H 8.193 8.193 7.807 0.386 RESID 155 (S): N 117.178 117.178 114.660 2.518 RESID 155 (S): HA 4.091 4.091 4.095 -0.004 RESID 155 (S): CA 59.961 59.961 61.484 -1.523 RESID 155 (S): CB 60.148 60.148 62.873 -2.725 RESID 155 (S): H 8.020 8.020 7.899 0.121 RESID 156 (D): N 125.479 125.479 122.042 3.437 RESID 156 (D): HA 4.427 4.427 4.387 0.040 RESID 156 (D): CA 54.760 54.760 57.376 -2.616 RESID 156 (D): CB 37.873 37.873 41.029 -3.155 RESID 156 (D): H 8.638 8.638 7.534 1.104 RESID 157 (R): N 121.542 121.542 120.069 1.473 RESID 157 (R): HA 4.111 4.111 4.175 -0.064 RESID 157 (R): CA 55.928 55.928 58.565 -2.636 RESID 157 (R): CB 27.816 27.816 29.634 -1.817 RESID 157 (R): H 7.888 7.888 8.283 -0.395 RESID 158 (L): N 124.257 124.257 117.467 6.790 RESID 158 (L): HA 4.271 4.271 4.350 -0.079 RESID 158 (L): CA 55.213 55.213 57.553 -2.340 RESID 158 (L): CB 38.945 38.945 41.136 -2.191 RESID 158 (L): H 8.442 8.442 7.840 0.602 RESID 159 (A): N 124.146 124.146 119.629 4.517 RESID 159 (A): HA 4.332 4.332 4.197 0.135 RESID 159 (A): CA 51.432 51.432 53.329 -1.897 RESID 159 (A): CB 15.907 15.907 19.191 -3.284 RESID 159 (A): H 8.086 8.086 7.416 0.670 RESID 160 (N): N 118.093 118.093 115.774 2.319 RESID 160 (N): HA 4.992 4.992 4.536 0.456 RESID 160 (N): CA 50.577 50.577 53.991 -3.414 RESID 160 (N): CB 37.733 37.733 38.495 -0.762 RESID 160 (N): H 7.445 7.445 8.083 -0.638 RESID 161 (G): N 108.365 108.365 104.616 3.749 RESID 161 (G): CA 43.646 43.646 44.873 -1.227 RESID 161 (G): H 7.743 7.743 7.511 0.232 RESID 162 (A): N 123.928 123.928 123.739 0.189 RESID 162 (A): HA 4.873 4.873 4.889 -0.016 RESID 162 (A): CA 49.526 49.526 51.899 -2.373 RESID 162 (A): CB 18.060 18.060 20.315 -2.255 RESID 162 (A): H 8.035 8.035 7.942 0.093 RESID 163 (T): N 113.286 113.286 111.246 2.040 RESID 163 (T): HA 4.703 4.703 4.693 0.010 RESID 163 (T): CA 57.791 57.791 60.380 -2.589 RESID 163 (T): CB 68.974 68.974 71.332 -2.358 RESID 163 (T): H 8.451 8.451 8.717 -0.266 RESID 164 (E): N 125.905 125.905 120.034 5.871 RESID 164 (E): HA 5.060 5.060 4.371 0.689 RESID 164 (E): CA 53.585 53.585 56.537 -2.952 RESID 164 (E): CB 29.211 29.211 30.885 -1.674 RESID 164 (E): H 8.716 8.716 8.617 0.099 N HA C CA CB H RESID 3 (A): 3.753 0.079 ----- -1.467 -4.041 0.149 RESID 4 (T): 2.538 -0.077 ----- -2.894 -1.235 -0.093 RESID 5 (K): -0.851 0.064 ----- -2.615 -1.980 -0.106 RESID 6 (T): -1.113 -0.113 ----- -2.074 -3.410 -0.165 RESID 7 (E): 5.807 -0.304 ----- -1.593 -3.512 -0.055 RESID 8 (K): 3.925 ----- ----- -1.852 -4.575 -0.520 RESID 9 (D): 2.934 -0.738 ----- -1.342 -4.039 -0.357 RESID 10 (T): 1.300 -0.203 ----- -2.396 -2.556 -0.211 RESID 11 (L): 2.044 0.086 ----- -2.200 -3.034 -0.881 RESID 12 (Q): 4.157 -0.466 ----- -1.310 -4.167 -0.227 RESID 13 (S): 3.827 -0.589 ----- -1.845 -3.539 -0.470 RESID 14 (A): 4.214 -0.545 ----- -2.114 -2.243 -0.501 RESID 15 (L): 7.436 -0.405 ----- -2.391 -3.686 -0.618 RESID 16 (P): ----- -0.249 ----- -2.090 -3.056 ----- RESID 17 (V): 3.411 -0.233 ----- -2.179 -2.587 -0.430 RESID 18 (I): 8.860 -0.503 ----- -1.964 -4.594 -0.290 RESID 19 (E): 6.750 -0.398 ----- -1.447 -3.846 -0.338 RESID 20 (N): 5.359 -0.067 ----- -1.872 -4.361 0.096 RESID 21 (A): 3.771 -0.255 ----- -1.183 -2.244 -0.278 RESID 22 (E): -4.043 0.027 ----- -1.363 0.001 -0.481 RESID 23 (K): 3.181 0.197 ----- -1.552 -2.302 0.605 RESID 24 (N): 1.850 0.052 ----- -2.485 -2.014 -0.068 RESID 25 (T): 4.319 -0.314 ----- -1.312 -3.203 -0.558 RESID 26 (V): 5.726 -0.142 ----- -1.435 -4.948 -0.462 RESID 27 (V): 4.762 -0.344 ----- -2.065 -2.280 -0.132 RESID 28 (T): 2.432 1.100 ----- -2.614 -0.617 -0.103 RESID 29 (K): 2.244 0.366 ----- -2.744 0.334 1.515 RESID 30 (T): 5.604 0.637 ----- -2.254 -2.713 0.613 RESID 31 (L): 3.365 0.259 ----- -3.111 -2.569 0.944 RESID 32 (V): 6.011 0.043 ----- -1.306 -2.678 0.575 RESID 33 (L): 4.022 -0.068 ----- -0.422 -4.014 0.198 RESID 34 (P): ----- 0.111 ----- -2.060 -2.667 ----- RESID 35 (K): 8.152 -0.108 ----- -1.199 -1.771 0.189 RESID 36 (S): 5.418 0.113 ----- -2.236 -2.989 0.003 RESID 37 (D): 5.996 -0.091 ----- -1.506 -3.052 0.206 RESID 38 (D): 0.076 -0.248 ----- -2.841 -3.488 -0.217 RESID 39 (G): 2.655 ----- ----- -2.659 ----- -0.040 RESID 40 (S): 5.159 -0.193 ----- -0.831 -2.938 0.594 RESID 41 (Q): -1.147 0.202 ----- -1.135 -3.072 -0.556 RESID 42 (Q): 13.248 0.932 ----- -2.342 -2.075 0.474 RESID 43 (T): 8.233 0.293 ----- -2.508 -3.710 1.052 RESID 44 (Q): 5.490 0.394 ----- -3.083 -4.293 1.017 RESID 45 (T): 4.033 0.611 ----- -2.583 -2.382 0.999 RESID 46 (I): 5.981 0.267 ----- -2.032 1.119 0.907 RESID 47 (T): 1.658 1.411 ----- -5.050 -1.436 0.347 RESID 48 (Y): 5.521 0.171 ----- -2.663 -1.935 1.285 RESID 49 (K): 4.121 0.060 ----- -3.461 -0.327 -0.332 RESID 50 (D): 9.733 -0.403 ----- -0.086 -5.589 1.173 RESID 51 (K): 6.797 0.158 ----- -2.721 -3.521 0.398 RESID 52 (T): 4.777 0.266 ----- -1.914 -2.173 1.235 RESID 53 (F): 4.852 -0.155 ----- -1.434 1.012 0.533 RESID 54 (L): -0.567 0.704 ----- -3.099 -2.009 0.615 RESID 55 (S): 6.973 -0.250 ----- -1.240 -3.445 1.048 RESID 56 (L): 2.880 0.399 ----- -2.913 -0.463 -0.362 RESID 57 (A): 0.638 0.319 ----- -1.790 -1.338 0.848 RESID 58 (I): -0.134 0.526 ----- -3.880 0.826 1.481 RESID 59 (Q): 3.964 0.716 ----- -4.039 -1.100 0.737 RESID 60 (Q): 12.065 0.387 ----- -3.367 -4.184 0.658 RESID 61 (K): 6.132 0.256 ----- -3.170 -3.510 -0.220 RESID 62 (R): 3.412 -0.296 ----- -2.511 -1.889 0.473 RESID 63 (P): ----- 0.117 ----- -3.261 -2.527 ----- RESID 64 (V): 6.566 -0.597 ----- -0.034 -4.248 -1.075 RESID 65 (S): 7.818 -0.318 ----- -1.750 -3.188 -0.368 RESID 66 (D): 1.797 -0.027 ----- -1.444 -2.471 0.015 RESID 67 (E): 1.755 0.157 ----- -1.611 -2.805 0.287 RESID 68 (L): 4.530 0.217 ----- -2.636 -1.959 -0.068 RESID 69 (K): 4.699 0.030 ----- -2.092 -1.955 0.476 RESID 70 (T): -0.105 0.182 ----- -2.884 -2.384 0.155 RESID 71 (Y): 4.742 -0.022 ----- -1.698 -1.608 -0.051 RESID 72 (I): 4.943 -0.047 ----- -2.095 -1.606 1.442 RESID 73 (D): 5.414 -0.017 ----- -1.857 -3.041 0.709 RESID 74 (Q): -0.061 0.072 ----- -3.212 -1.747 -0.779 RESID 75 (H): 2.358 -0.010 ----- -2.449 -4.812 0.395 RESID 76 (G): 6.833 ----- ----- -3.011 ----- 1.530 RESID 77 (V): 4.504 -0.284 ----- 0.507 -2.437 0.212 RESID 78 (E): 3.670 0.110 ----- -1.605 -2.198 0.148 RESID 79 (E): 4.244 0.030 ----- -2.315 -1.556 0.510 RESID 80 (T): 3.639 0.167 ----- -0.987 -4.262 -0.437 RESID 81 (Q): 4.139 0.116 ----- -2.349 -2.357 0.994 RESID 82 (K): 0.793 0.163 ----- -1.734 -1.716 -0.248 RESID 83 (A): 3.031 0.437 ----- -2.275 -2.213 0.228 RESID 84 (L): 5.669 0.177 ----- -1.963 -1.883 0.931 RESID 85 (L): 3.298 0.216 ----- -2.147 -1.593 0.454 RESID 86 (E): 3.753 0.124 ----- -2.479 -2.707 -0.119 RESID 87 (A): 2.335 0.044 ----- -2.217 -3.030 0.253 RESID 88 (E): 4.026 -0.104 ----- -1.347 -1.333 -0.003 RESID 89 (E): -2.012 -0.081 ----- -3.598 -1.556 -0.313 RESID 90 (K): 2.741 -0.022 ----- -2.016 -1.676 -0.158 RESID 91 (D): 1.713 0.139 ----- -3.397 -2.832 -0.133 RESID 92 (K): 3.095 0.014 ----- -2.446 -2.559 0.034 RESID 93 (S): 2.435 0.188 ----- -2.147 -2.722 0.174 RESID 94 (I): 5.568 0.082 ----- -2.716 -3.178 -0.395 RESID 95 (I): 4.342 0.081 ----- -2.765 -1.491 0.256 RESID 96 (E): -0.034 0.070 ----- -2.832 -2.442 0.114 RESID 97 (A): 4.154 -0.158 ----- -1.595 -2.608 0.228 RESID 98 (R): -0.471 -0.069 ----- -0.767 -1.282 0.485 RESID 99 (K): 2.518 0.117 ----- -2.038 -2.227 -0.136 RESID 100 (L): 3.792 -0.090 ----- -1.891 -2.938 0.093 RESID 101 (A): 6.428 -0.094 ----- -2.723 -3.156 -0.754 RESID 102 (G): 5.094 ----- ----- -0.913 ----- 0.739 RESID 103 (F): 0.605 0.056 ----- -2.719 -1.076 -0.021 RESID 104 (K): 3.999 -0.353 ----- -0.814 -2.296 -0.854 RESID 105 (L): 2.923 0.093 ----- -2.409 -0.785 0.219 RESID 106 (E): 3.862 0.010 ----- -2.066 -1.756 -0.039 RESID 107 (T): 17.900 -0.054 ----- -1.305 -5.255 1.197 RESID 108 (K): 9.322 0.179 ----- -2.906 -0.764 0.363 RESID 109 (L): 6.033 0.188 ----- -2.369 -2.680 0.294 RESID 110 (L): 1.445 -0.010 ----- -2.704 -1.715 -0.240 RESID 111 (S): 3.855 0.012 ----- -3.142 -2.588 0.557 RESID 112 (A): -4.857 0.060 ----- -3.360 -1.881 -0.061 RESID 113 (T): -0.200 0.170 ----- -2.582 -1.110 0.339 RESID 114 (E): 7.560 -0.062 ----- -1.348 -0.550 -0.582 RESID 115 (L): 12.236 -0.355 ----- -1.924 -2.472 -0.035 RESID 116 (Q): 7.699 0.578 ----- -2.991 -1.080 0.375 RESID 117 (T): 3.387 0.005 ----- -1.761 -2.849 0.206 RESID 118 (T): 10.300 0.366 ----- -2.922 -4.530 0.522 RESID 119 (T): 7.705 0.340 ----- -2.998 -2.433 0.244 RESID 120 (S): 1.490 0.549 ----- -2.289 -0.366 0.367 RESID 121 (F): -6.479 0.318 ----- -3.194 2.023 -0.205 RESID 122 (D): -1.802 0.020 ----- -3.873 -1.724 -0.008 RESID 123 (F): 1.172 0.463 ----- -3.897 -3.286 0.212 RESID 124 (Q): 2.580 0.314 ----- -2.590 -1.820 0.738 RESID 125 (V): 3.571 0.071 ----- -1.988 -0.650 -0.915 RESID 126 (L): 1.489 -0.073 ----- -1.223 -1.107 0.537 RESID 127 (D): 0.441 0.169 ----- -3.716 -2.681 0.195 RESID 128 (V): 4.318 -0.135 ----- -2.743 -2.257 0.303 RESID 129 (K): 3.336 0.091 ----- -3.227 -3.401 -0.119 RESID 130 (K): 4.099 -0.010 ----- -2.268 -1.766 -0.249 RESID 131 (A): 0.808 -0.290 ----- -2.532 -2.386 0.435 RESID 132 (S): -3.124 0.023 ----- -2.984 -1.906 -0.362 RESID 133 (Q): 0.267 0.011 ----- -2.967 -1.389 -0.284 RESID 134 (L): 2.519 -0.286 ----- -1.137 -4.264 -0.117 RESID 135 (E): 5.654 0.052 ----- -1.906 -2.582 0.042 RESID 136 (H): 0.191 -0.001 ----- -1.992 -1.485 1.398 RESID 137 (L): -1.381 0.170 ----- -3.654 -2.272 -0.585 RESID 138 (K): 4.227 0.081 ----- -2.376 -2.257 -0.175 RESID 139 (N): 3.944 0.116 ----- -2.332 -2.634 0.074 RESID 140 (I): -0.129 -0.026 ----- -1.888 -2.207 0.213 RESID 141 (G): -4.741 ----- ----- -0.058 ----- -0.913 RESID 142 (L): 0.259 -0.139 ----- -2.920 -0.758 0.686 RESID 143 (E): 0.278 -0.236 ----- -1.817 -2.613 0.166 RESID 144 (N): 1.773 0.002 ----- -2.601 -2.432 -0.609 RESID 145 (L): 5.584 -0.155 ----- -0.804 -2.923 -0.152 RESID 146 (L): -1.910 -0.215 ----- -1.535 -1.228 -0.483 RESID 147 (K): -1.436 -0.084 ----- -1.578 -3.678 -1.449 RESID 148 (N): 0.033 0.033 ----- -2.038 -0.331 -0.106 RESID 149 (E): 5.232 -0.160 ----- -1.913 -2.887 0.174 RESID 150 (P): ----- 0.732 ----- -1.220 -3.243 ----- RESID 151 (S): 2.054 -0.683 ----- 2.270 -3.056 0.767 RESID 152 (K): 2.642 0.215 ----- -3.787 -2.172 -0.418 RESID 153 (Y): 6.200 -0.166 ----- 0.724 -1.066 -0.102 RESID 154 (I): -0.774 0.258 ----- -2.040 -1.121 0.386 RESID 155 (S): 2.518 -0.004 ----- -1.523 -2.725 0.121 RESID 156 (D): 3.437 0.040 ----- -2.616 -3.155 1.104 RESID 157 (R): 1.473 -0.064 ----- -2.636 -1.817 -0.395 RESID 158 (L): 6.790 -0.079 ----- -2.340 -2.191 0.602 RESID 159 (A): 4.517 0.135 ----- -1.897 -3.284 0.670 RESID 160 (N): 2.319 0.456 ----- -3.414 -0.762 -0.638 RESID 161 (G): 3.749 ----- ----- -1.227 ----- 0.232 RESID 162 (A): 0.189 -0.016 ----- -2.373 -2.255 0.093 RESID 163 (T): 2.040 0.010 ----- -2.589 -2.358 -0.266 RESID 164 (E): 5.871 0.689 ----- -2.952 -1.674 0.099 DATA CS_STAT_INFO N RMS: 4.819 ppm Count: 158 Average Difference: -3.459 +/- 3.366 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 157 Average Difference: -0.048 +/- 0.314 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: 2.365 ppm Count: 163 Average Difference: 2.169 +/- 0.945 ppm DATA CS_STAT_INFO CB RMS: 2.657 ppm Count: 158 Average Difference: 2.352 +/- 1.240 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 158 Average Difference: -0.135 +/- 0.560 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.675 4.675 5.117 -0.442 RESID 2 (P): CA 60.808 60.808 63.670 -2.862 RESID 2 (P): CB 30.070 30.070 33.166 -3.096 RESID 3 (A): N 126.741 126.741 123.173 3.568 RESID 3 (A): HA 4.494 4.494 4.650 -0.156 RESID 3 (A): CA 50.202 50.202 51.923 -1.721 RESID 3 (A): CB 16.818 16.818 20.837 -4.019 RESID 3 (A): H 8.440 8.440 8.479 -0.039 RESID 4 (T): N 116.015 116.015 112.043 3.972 RESID 4 (T): HA 4.393 4.393 4.588 -0.195 RESID 4 (T): CA 59.148 59.148 61.227 -2.079 RESID 4 (T): CB 67.580 67.580 70.195 -2.615 RESID 4 (T): H 8.050 8.050 8.131 -0.081 RESID 5 (K): N 126.350 126.350 120.791 5.559 RESID 5 (K): HA 4.505 4.505 4.526 -0.021 RESID 5 (K): CA 53.917 53.917 55.760 -1.843 RESID 5 (K): CB 30.684 30.684 34.266 -3.582 RESID 5 (K): H 8.332 8.332 8.096 0.236 RESID 6 (T): N 118.124 118.124 113.480 4.644 RESID 6 (T): HA 4.440 4.440 4.463 -0.023 RESID 6 (T): CA 59.282 59.282 61.541 -2.259 RESID 6 (T): CB 67.685 67.685 69.562 -1.877 RESID 6 (T): H 8.283 8.283 8.144 0.139 RESID 7 (E): N 125.934 125.934 123.245 2.689 RESID 7 (E): HA 4.344 4.344 4.549 -0.205 RESID 7 (E): CA 54.181 54.181 55.747 -1.566 RESID 7 (E): CB 27.816 27.816 30.769 -2.953 RESID 7 (E): H 8.487 8.487 8.381 0.106 RESID 8 (K): N 123.945 123.945 121.727 2.218 RESID 8 (K): CA 53.935 53.935 55.744 -1.809 RESID 8 (K): CB 30.565 30.565 33.548 -2.983 RESID 8 (K): H 8.278 8.278 8.311 -0.033 RESID 9 (D): N 123.624 123.624 125.260 -1.636 RESID 9 (D): HA 4.339 4.339 4.534 -0.195 RESID 9 (D): CA 52.123 52.123 54.492 -2.369 RESID 9 (D): CB 38.933 38.933 41.627 -2.694 RESID 9 (D): H 8.277 8.277 8.612 -0.335 RESID 10 (T): N 116.812 116.812 117.953 -1.141 RESID 10 (T): HA 4.349 4.349 4.454 -0.105 RESID 10 (T): CA 59.634 59.634 61.896 -2.262 RESID 10 (T): CB 67.254 67.254 69.177 -1.923 RESID 10 (T): H 8.049 8.049 8.155 -0.106 RESID 11 (L): N 126.610 126.610 123.011 3.599 RESID 11 (L): HA 4.392 4.392 4.264 0.128 RESID 11 (L): CA 53.078 53.078 55.961 -2.883 RESID 11 (L): CB 39.633 39.633 42.374 -2.741 RESID 11 (L): H 8.191 8.191 7.938 0.253 RESID 12 (Q): N 123.274 123.274 119.837 3.437 RESID 12 (Q): HA 4.382 4.382 4.599 -0.217 RESID 12 (Q): CA 53.574 53.574 54.357 -0.783 RESID 12 (Q): CB 26.803 26.803 30.785 -3.982 RESID 12 (Q): H 8.280 8.280 8.326 -0.046 RESID 13 (S): N 119.027 119.027 117.148 1.879 RESID 13 (S): HA 4.471 4.471 4.647 -0.176 RESID 13 (S): CA 55.869 55.869 58.227 -2.358 RESID 13 (S): CB 61.424 61.424 63.284 -1.860 RESID 13 (S): H 8.178 8.178 8.502 -0.324 RESID 14 (A): N 128.314 128.314 127.365 0.949 RESID 14 (A): HA 4.434 4.434 4.594 -0.160 RESID 14 (A): CA 49.696 49.696 51.674 -1.978 RESID 14 (A): CB 17.081 17.081 19.692 -2.611 RESID 14 (A): H 8.195 8.195 8.314 -0.119 RESID 15 (L): N 125.175 125.175 121.517 3.658 RESID 15 (L): HA 4.640 4.640 4.760 -0.120 RESID 15 (L): CA 50.604 50.604 53.170 -2.566 RESID 15 (L): CB 39.467 39.467 42.395 -2.928 RESID 15 (L): H 8.050 8.050 8.351 -0.301 RESID 16 (P): HA 4.504 4.504 4.506 -0.002 RESID 16 (P): CA 60.631 60.631 63.151 -2.519 RESID 16 (P): CB 29.658 29.658 30.699 -1.041 RESID 17 (V): N 123.223 123.223 125.248 -2.025 RESID 17 (V): HA 4.134 4.134 4.197 -0.063 RESID 17 (V): CA 59.827 59.827 62.302 -2.475 RESID 17 (V): CB 30.377 30.377 32.693 -2.316 RESID 17 (V): H 8.134 8.134 7.969 0.165 RESID 18 (I): N 127.777 127.777 121.258 6.519 RESID 18 (I): HA 4.243 4.243 4.773 -0.530 RESID 18 (I): CA 58.322 58.322 60.230 -1.908 RESID 18 (I): CB 36.254 36.254 40.640 -4.386 RESID 18 (I): H 8.187 8.187 8.668 -0.481 RESID 19 (E): N 128.148 128.148 121.426 6.722 RESID 19 (E): HA 4.337 4.337 4.674 -0.337 RESID 19 (E): CA 54.091 54.091 55.724 -1.633 RESID 19 (E): CB 28.176 28.176 31.152 -2.976 RESID 19 (E): H 8.475 8.475 8.649 -0.174 RESID 20 (N): N 122.788 122.788 118.176 4.612 RESID 20 (N): HA 4.695 4.695 5.065 -0.370 RESID 20 (N): CA 50.822 50.822 52.842 -2.020 RESID 20 (N): CB 36.366 36.366 40.482 -4.116 RESID 20 (N): H 8.477 8.477 8.440 0.037 RESID 21 (A): N 127.253 127.253 122.852 4.401 RESID 21 (A): HA 4.321 4.321 4.655 -0.334 RESID 21 (A): CA 50.688 50.688 51.823 -1.135 RESID 21 (A): CB 16.913 16.913 20.634 -3.721 RESID 21 (A): H 8.325 8.325 8.316 0.009 RESID 22 (E): N 122.044 122.044 120.612 1.432 RESID 22 (E): HA 4.293 4.293 4.422 -0.129 RESID 22 (E): CA 54.583 54.583 56.456 -1.873 RESID 22 (E): CB 27.285 27.285 30.279 -2.994 RESID 22 (E): H 8.415 8.415 8.671 -0.256 RESID 23 (K): N 123.622 123.622 127.613 -3.991 RESID 23 (K): HA 4.325 4.325 4.296 0.029 RESID 23 (K): CA 54.496 54.496 56.116 -1.620 RESID 23 (K): CB 30.653 30.653 31.805 -1.152 RESID 23 (K): H 8.127 8.127 8.604 -0.477 RESID 24 (N): N 120.652 120.652 121.013 -0.361 RESID 24 (N): HA 4.841 4.841 4.893 -0.052 RESID 24 (N): CA 50.663 50.663 52.622 -1.959 RESID 24 (N): CB 36.775 36.775 40.521 -3.746 RESID 24 (N): H 8.424 8.424 7.975 0.449 RESID 25 (T): N 117.102 117.102 115.368 1.734 RESID 25 (T): HA 4.367 4.367 4.080 0.287 RESID 25 (T): CA 59.500 59.500 62.324 -2.824 RESID 25 (T): CB 67.610 67.610 68.826 -1.216 RESID 25 (T): H 7.852 7.852 8.483 -0.631 RESID 26 (V): N 126.491 126.491 125.989 0.502 RESID 26 (V): HA 4.167 4.167 3.958 0.209 RESID 26 (V): CA 60.193 60.193 62.613 -2.420 RESID 26 (V): CB 29.605 29.605 32.434 -2.829 RESID 26 (V): H 8.080 8.080 8.149 -0.069 RESID 27 (V): N 132.992 132.992 127.407 5.585 RESID 27 (V): HA 4.081 4.081 4.196 -0.115 RESID 27 (V): CA 58.984 58.984 60.863 -1.879 RESID 27 (V): CB 31.540 31.540 34.179 -2.639 RESID 27 (V): H 8.830 8.830 8.945 -0.115 RESID 28 (T): N 123.576 123.576 122.915 0.661 RESID 28 (T): HA 5.553 5.553 4.532 1.021 RESID 28 (T): CA 58.738 58.738 61.738 -3.000 RESID 28 (T): CB 68.443 68.443 69.172 -0.729 RESID 28 (T): H 8.165 8.165 8.437 -0.272 RESID 29 (K): N 129.099 129.099 127.894 1.205 RESID 29 (K): HA 4.942 4.942 4.801 0.141 RESID 29 (K): CA 51.779 51.779 54.762 -2.983 RESID 29 (K): CB 35.096 35.096 34.676 0.420 RESID 29 (K): H 9.273 9.273 9.000 0.273 RESID 30 (T): N 123.510 123.510 114.861 8.649 RESID 30 (T): HA 5.428 5.428 5.306 0.122 RESID 30 (T): CA 59.784 59.784 61.031 -1.247 RESID 30 (T): CB 67.818 67.818 70.484 -2.667 RESID 30 (T): H 8.993 8.993 8.046 0.947 RESID 31 (L): N 128.293 128.293 122.584 5.709 RESID 31 (L): HA 5.220 5.220 5.165 0.055 RESID 31 (L): CA 50.055 50.055 53.139 -3.084 RESID 31 (L): CB 43.399 43.399 46.279 -2.880 RESID 31 (L): H 9.557 9.557 8.107 1.450 RESID 32 (V): N 126.919 126.919 119.756 7.163 RESID 32 (V): HA 4.451 4.451 4.358 0.093 RESID 32 (V): CA 59.664 59.664 61.376 -1.712 RESID 32 (V): CB 29.449 29.449 31.754 -2.305 RESID 32 (V): H 9.364 9.364 8.761 0.603 RESID 33 (L): N 133.503 133.503 127.596 5.907 RESID 33 (L): HA 4.556 4.556 4.341 0.215 RESID 33 (L): CA 52.004 52.004 54.586 -2.582 RESID 33 (L): CB 36.847 36.847 41.253 -4.406 RESID 33 (L): H 8.587 8.587 8.232 0.355 RESID 34 (P): HA 4.481 4.481 4.471 0.010 RESID 34 (P): CA 60.445 60.445 62.337 -1.892 RESID 34 (P): CB 29.565 29.565 32.103 -2.538 RESID 35 (K): N 127.420 127.420 116.927 10.493 RESID 35 (K): HA 4.366 4.366 4.197 0.169 RESID 35 (K): CA 55.119 55.119 57.366 -2.247 RESID 35 (K): CB 30.594 30.594 32.831 -2.237 RESID 35 (K): H 8.666 8.666 8.146 0.520 RESID 36 (S): N 122.222 122.222 116.566 5.656 RESID 36 (S): HA 4.753 4.753 4.778 -0.025 RESID 36 (S): CA 55.328 55.328 57.761 -2.433 RESID 36 (S): CB 61.728 61.728 62.943 -1.215 RESID 36 (S): H 8.771 8.771 8.576 0.195 RESID 37 (D): N 126.346 126.346 122.733 3.613 RESID 37 (D): HA 4.454 4.454 4.297 0.157 RESID 37 (D): CA 54.616 54.616 57.331 -2.715 RESID 37 (D): CB 37.985 37.985 39.885 -1.900 RESID 37 (D): H 8.859 8.859 8.719 0.140 RESID 38 (D): N 119.171 119.171 120.274 -1.103 RESID 38 (D): HA 4.615 4.615 4.644 -0.029 RESID 38 (D): CA 50.788 50.788 54.555 -3.767 RESID 38 (D): CB 37.635 37.635 41.490 -3.855 RESID 38 (D): H 7.944 7.944 8.230 -0.286 RESID 39 (G): N 110.352 110.352 108.084 2.268 RESID 39 (G): CA 42.761 42.761 45.241 -2.480 RESID 39 (G): H 8.145 8.145 8.269 -0.124 RESID 40 (S): N 120.090 120.090 114.908 5.182 RESID 40 (S): HA 4.877 4.877 4.837 0.040 RESID 40 (S): CA 56.525 56.525 58.935 -2.410 RESID 40 (S): CB 62.245 62.245 65.061 -2.816 RESID 40 (S): H 8.344 8.344 7.785 0.559 RESID 41 (Q): N 122.551 122.551 121.649 0.902 RESID 41 (Q): HA 4.927 4.927 4.671 0.256 RESID 41 (Q): CA 53.414 53.414 54.814 -1.400 RESID 41 (Q): CB 30.314 30.314 33.299 -2.985 RESID 41 (Q): H 8.627 8.627 8.940 -0.313 RESID 42 (Q): N 131.724 131.724 118.624 13.100 RESID 42 (Q): HA 5.611 5.611 4.657 0.954 RESID 42 (Q): CA 52.072 52.072 55.250 -3.178 RESID 42 (Q): CB 30.319 30.319 31.723 -1.404 RESID 42 (Q): H 9.189 9.189 8.736 0.453 RESID 43 (T): N 122.202 122.202 115.243 6.959 RESID 43 (T): HA 5.380 5.380 4.885 0.495 RESID 43 (T): CA 58.863 58.863 60.603 -1.740 RESID 43 (T): CB 68.893 68.893 71.787 -2.894 RESID 43 (T): H 9.139 9.139 8.374 0.765 RESID 44 (Q): N 127.190 127.190 120.614 6.576 RESID 44 (Q): HA 5.634 5.634 4.960 0.674 RESID 44 (Q): CA 51.668 51.668 55.021 -3.353 RESID 44 (Q): CB 28.910 28.910 32.137 -3.227 RESID 44 (Q): H 9.760 9.760 8.380 1.379 RESID 45 (T): N 123.479 123.479 121.153 2.326 RESID 45 (T): HA 5.421 5.421 4.743 0.678 RESID 45 (T): CA 60.071 60.071 63.051 -2.980 RESID 45 (T): CB 67.541 67.541 69.323 -1.782 RESID 45 (T): H 9.518 9.518 9.037 0.481 RESID 46 (I): N 133.908 133.908 129.783 4.125 RESID 46 (I): HA 5.003 5.003 4.731 0.272 RESID 46 (I): CA 58.471 58.471 60.760 -2.289 RESID 46 (I): CB 39.945 39.945 40.586 -0.641 RESID 46 (I): H 9.830 9.830 9.247 0.583 RESID 47 (T): N 124.701 124.701 124.766 -0.065 RESID 47 (T): HA 6.048 6.048 5.511 0.537 RESID 47 (T): CA 58.551 58.551 61.141 -2.590 RESID 47 (T): CB 67.819 67.819 69.981 -2.162 RESID 47 (T): H 8.843 8.843 8.416 0.427 RESID 48 (Y): N 127.369 127.369 121.948 5.421 RESID 48 (Y): HA 5.278 5.278 5.193 0.085 RESID 48 (Y): CA 53.729 53.729 56.036 -2.307 RESID 48 (Y): CB 39.432 39.432 41.442 -2.010 RESID 48 (Y): H 9.638 9.638 8.746 0.892 RESID 49 (K): N 122.138 122.138 117.177 4.961 RESID 49 (K): HA 4.656 4.656 4.674 -0.018 RESID 49 (K): CA 52.972 52.972 55.879 -2.907 RESID 49 (K): CB 33.603 33.603 34.722 -1.119 RESID 49 (K): H 8.560 8.560 8.820 -0.260 RESID 50 (D): N 130.208 130.208 119.714 10.494 RESID 50 (D): HA 4.304 4.304 4.799 -0.495 RESID 50 (D): CA 54.760 54.760 54.962 -0.202 RESID 50 (D): CB 37.339 37.339 42.732 -5.393 RESID 50 (D): H 9.597 9.597 8.320 1.277 RESID 51 (K): N 124.586 124.586 119.060 5.526 RESID 51 (K): HA 4.531 4.531 4.378 0.153 RESID 51 (K): CA 53.734 53.734 56.437 -2.703 RESID 51 (K): CB 30.395 30.395 34.118 -3.723 RESID 51 (K): H 8.450 8.450 8.145 0.305 RESID 52 (T): N 120.044 120.044 114.025 6.019 RESID 52 (T): HA 4.717 4.717 4.499 0.218 RESID 52 (T): CA 59.313 59.313 60.963 -1.650 RESID 52 (T): CB 68.815 68.815 71.255 -2.440 RESID 52 (T): H 8.658 8.658 7.664 0.994 RESID 53 (F): N 128.987 128.987 123.726 5.261 RESID 53 (F): HA 4.283 4.283 4.348 -0.065 RESID 53 (F): CA 57.989 57.989 59.356 -1.367 RESID 53 (F): CB 38.311 38.311 37.565 0.746 RESID 53 (F): H 9.218 9.218 8.698 0.520 RESID 54 (L): N 124.874 124.874 125.886 -1.012 RESID 54 (L): HA 4.929 4.929 4.247 0.682 RESID 54 (L): CA 54.241 54.241 56.797 -2.556 RESID 54 (L): CB 40.517 40.517 42.490 -1.973 RESID 54 (L): H 9.391 9.391 8.590 0.801 RESID 55 (S): N 115.516 115.516 107.895 7.621 RESID 55 (S): HA 5.194 5.194 5.150 0.044 RESID 55 (S): CA 55.818 55.818 57.412 -1.594 RESID 55 (S): CB 63.474 63.474 66.760 -3.285 RESID 55 (S): H 8.736 8.736 7.577 1.159 RESID 56 (L): N 124.352 124.352 122.341 2.011 RESID 56 (L): HA 5.543 5.543 5.327 0.216 RESID 56 (L): CA 51.637 51.637 54.255 -2.618 RESID 56 (L): CB 45.513 45.513 45.927 -0.414 RESID 56 (L): H 8.328 8.328 9.178 -0.850 RESID 57 (A): N 131.450 131.450 131.042 0.408 RESID 57 (A): HA 5.505 5.505 5.172 0.333 RESID 57 (A): CA 48.202 48.202 49.866 -1.664 RESID 57 (A): CB 18.964 18.964 20.418 -1.454 RESID 57 (A): H 9.208 9.208 9.085 0.123 RESID 58 (I): N 126.248 126.248 126.625 -0.377 RESID 58 (I): HA 4.784 4.784 4.283 0.501 RESID 58 (I): CA 58.247 58.247 62.368 -4.121 RESID 58 (I): CB 38.045 38.045 38.278 -0.233 RESID 58 (I): H 9.597 9.597 8.197 1.400 RESID 59 (Q): N 132.065 132.065 127.844 4.221 RESID 59 (Q): HA 5.247 5.247 4.675 0.572 RESID 59 (Q): CA 52.164 52.164 55.838 -3.674 RESID 59 (Q): CB 29.661 29.661 30.913 -1.252 RESID 59 (Q): H 9.389 9.389 8.492 0.897 RESID 60 (Q): N 130.314 130.314 117.590 12.724 RESID 60 (Q): HA 5.209 5.209 4.904 0.305 RESID 60 (Q): CA 52.021 52.021 54.701 -2.680 RESID 60 (Q): CB 29.476 29.476 33.720 -4.244 RESID 60 (Q): H 9.471 9.471 8.752 0.719 RESID 61 (K): N 131.044 131.044 122.017 9.027 RESID 61 (K): HA 5.415 5.415 5.174 0.241 RESID 61 (K): CA 53.120 53.120 56.118 -2.998 RESID 61 (K): CB 32.417 32.417 36.843 -4.426 RESID 61 (K): H 8.893 8.893 8.926 -0.033 RESID 62 (R): N 125.397 125.397 118.885 6.512 RESID 62 (R): HA 5.003 5.003 5.215 -0.212 RESID 62 (R): CA 51.091 51.091 54.207 -3.116 RESID 62 (R): CB 29.878 29.878 31.108 -1.230 RESID 62 (R): H 9.120 9.120 8.362 0.758 RESID 63 (P): HA 4.975 4.975 4.813 0.162 RESID 63 (P): CA 59.497 59.497 62.577 -3.080 RESID 63 (P): CB 29.884 29.884 32.255 -2.372 RESID 64 (V): N 121.305 121.305 117.372 3.933 RESID 64 (V): HA 4.024 4.024 4.186 -0.162 RESID 64 (V): CA 59.677 59.677 61.731 -2.054 RESID 64 (V): CB 30.365 30.365 31.783 -1.418 RESID 64 (V): H 7.520 7.520 7.975 -0.455 RESID 65 (S): N 123.215 123.215 114.819 8.396 RESID 65 (S): HA 4.521 4.521 4.821 -0.300 RESID 65 (S): CA 54.897 54.897 57.607 -2.710 RESID 65 (S): CB 62.564 62.564 65.740 -3.176 RESID 65 (S): H 8.080 8.080 7.994 0.086 RESID 66 (D): N 123.802 123.802 121.958 1.844 RESID 66 (D): HA 4.429 4.429 4.593 -0.164 RESID 66 (D): CA 55.378 55.378 56.542 -1.164 RESID 66 (D): CB 38.038 38.038 41.091 -3.053 RESID 66 (D): H 8.900 8.900 8.647 0.253 RESID 67 (E): N 121.943 121.943 120.688 1.255 RESID 67 (E): HA 4.189 4.189 4.030 0.159 RESID 67 (E): CA 57.440 57.440 59.559 -2.119 RESID 67 (E): CB 26.785 26.785 29.593 -2.808 RESID 67 (E): H 8.717 8.717 8.478 0.239 RESID 68 (L): N 125.458 125.458 120.134 5.324 RESID 68 (L): HA 4.343 4.343 4.191 0.152 RESID 68 (L): CA 54.472 54.472 57.088 -2.616 RESID 68 (L): CB 39.404 39.404 41.231 -1.827 RESID 68 (L): H 7.820 7.820 7.838 -0.018 RESID 69 (K): N 123.868 123.868 119.014 4.854 RESID 69 (K): HA 4.006 4.006 4.048 -0.042 RESID 69 (K): CA 57.617 57.617 59.513 -1.895 RESID 69 (K): CB 30.037 30.037 31.796 -1.759 RESID 69 (K): H 8.690 8.690 7.752 0.938 RESID 70 (T): N 117.109 117.109 116.378 0.731 RESID 70 (T): HA 4.088 4.088 4.040 0.048 RESID 70 (T): CA 63.879 63.879 66.351 -2.472 RESID 70 (T): CB 66.383 66.383 68.663 -2.280 RESID 70 (T): H 7.935 7.935 7.679 0.256 RESID 71 (Y): N 127.006 127.006 123.231 3.775 RESID 71 (Y): HA 4.205 4.205 4.249 -0.044 RESID 71 (Y): CA 60.225 60.225 62.083 -1.858 RESID 71 (Y): CB 36.545 36.545 38.362 -1.817 RESID 71 (Y): H 7.683 7.683 7.633 0.050 RESID 72 (I): N 125.064 125.064 120.823 4.241 RESID 72 (I): HA 3.679 3.679 3.648 0.031 RESID 72 (I): CA 62.895 62.895 65.404 -2.509 RESID 72 (I): CB 36.276 36.276 38.037 -1.761 RESID 72 (I): H 9.083 9.083 7.889 1.194 RESID 73 (D): N 124.900 124.900 118.720 6.180 RESID 73 (D): HA 4.389 4.389 4.407 -0.018 RESID 73 (D): CA 55.038 55.038 56.736 -1.698 RESID 73 (D): CB 38.107 38.107 40.821 -2.713 RESID 73 (D): H 8.751 8.751 8.193 0.558 RESID 74 (Q): N 117.025 117.025 116.690 0.335 RESID 74 (Q): HA 4.138 4.138 4.078 0.060 RESID 74 (Q): CA 54.810 54.810 58.041 -3.231 RESID 74 (Q): CB 27.564 27.564 29.784 -2.220 RESID 74 (Q): H 7.447 7.447 7.629 -0.182 RESID 75 (H): N 116.494 116.494 114.671 1.823 RESID 75 (H): HA 4.716 4.716 4.561 0.155 RESID 75 (H): CA 54.066 54.066 56.697 -2.631 RESID 75 (H): CB 28.302 28.302 33.565 -5.263 RESID 75 (H): H 8.402 8.402 7.881 0.521 RESID 76 (G): N 112.564 112.564 106.565 5.999 RESID 76 (G): CA 41.896 41.896 44.548 -2.652 RESID 76 (G): H 9.091 9.091 7.532 1.559 RESID 77 (V): N 124.763 124.763 121.158 3.605 RESID 77 (V): HA 3.565 3.565 3.787 -0.222 RESID 77 (V): CA 64.951 64.951 65.393 -0.442 RESID 77 (V): CB 29.838 29.838 32.083 -2.245 RESID 77 (V): H 8.927 8.927 8.665 0.262 RESID 78 (E): N 124.388 124.388 118.342 6.046 RESID 78 (E): HA 4.148 4.148 4.094 0.054 RESID 78 (E): CA 58.316 58.316 59.354 -1.038 RESID 78 (E): CB 26.459 26.459 28.882 -2.423 RESID 78 (E): H 8.781 8.781 8.590 0.191 RESID 79 (E): N 121.887 121.887 116.611 5.276 RESID 79 (E): HA 4.188 4.188 4.309 -0.121 RESID 79 (E): CA 56.545 56.545 58.275 -1.730 RESID 79 (E): CB 27.033 27.033 29.642 -2.609 RESID 79 (E): H 9.231 9.231 7.875 1.356 RESID 80 (T): N 120.781 120.781 117.762 3.019 RESID 80 (T): HA 4.059 4.059 4.089 -0.030 RESID 80 (T): CA 65.487 65.487 66.614 -1.127 RESID 80 (T): CB 64.369 64.369 68.551 -4.182 RESID 80 (T): H 7.858 7.858 7.949 -0.091 RESID 81 (Q): N 125.303 125.303 121.001 4.302 RESID 81 (Q): HA 4.044 4.044 3.847 0.197 RESID 81 (Q): CA 56.969 56.969 59.398 -2.429 RESID 81 (Q): CB 26.077 26.077 28.417 -2.340 RESID 81 (Q): H 8.765 8.765 7.995 0.770 RESID 82 (K): N 120.458 120.458 118.644 1.814 RESID 82 (K): HA 4.089 4.089 3.910 0.179 RESID 82 (K): CA 57.312 57.312 58.883 -1.571 RESID 82 (K): CB 30.154 30.154 31.866 -1.712 RESID 82 (K): H 7.521 7.521 7.962 -0.441 RESID 83 (A): N 125.234 125.234 121.495 3.739 RESID 83 (A): HA 4.217 4.217 3.745 0.472 RESID 83 (A): CA 52.442 52.442 54.582 -2.140 RESID 83 (A): CB 15.287 15.287 17.111 -1.824 RESID 83 (A): H 7.782 7.782 7.267 0.515 RESID 84 (L): N 123.348 123.348 118.404 4.944 RESID 84 (L): HA 4.058 4.058 3.911 0.147 RESID 84 (L): CA 55.499 55.499 57.429 -1.930 RESID 84 (L): CB 39.308 39.308 41.405 -2.097 RESID 84 (L): H 8.590 8.590 7.364 1.226 RESID 85 (L): N 122.872 122.872 119.258 3.614 RESID 85 (L): HA 4.170 4.170 3.951 0.219 RESID 85 (L): CA 55.396 55.396 57.496 -2.100 RESID 85 (L): CB 38.741 38.741 40.418 -1.677 RESID 85 (L): H 7.892 7.892 7.637 0.255 RESID 86 (E): N 122.713 122.713 118.573 4.140 RESID 86 (E): HA 4.085 4.085 3.936 0.149 RESID 86 (E): CA 56.745 56.745 59.072 -2.327 RESID 86 (E): CB 26.903 26.903 29.249 -2.346 RESID 86 (E): H 8.124 8.124 8.248 -0.124 RESID 87 (A): N 123.163 123.163 120.516 2.647 RESID 87 (A): HA 4.141 4.141 3.999 0.142 RESID 87 (A): CA 52.268 52.268 55.079 -2.811 RESID 87 (A): CB 15.632 15.632 18.354 -2.722 RESID 87 (A): H 7.765 7.765 7.648 0.117 RESID 88 (E): N 121.945 121.945 116.969 4.976 RESID 88 (E): HA 4.084 4.084 4.162 -0.078 RESID 88 (E): CA 56.935 56.935 58.468 -1.533 RESID 88 (E): CB 28.027 28.027 28.988 -0.961 RESID 88 (E): H 7.846 7.846 7.940 -0.094 RESID 89 (E): N 117.978 117.978 118.207 -0.229 RESID 89 (E): HA 4.093 4.093 4.106 -0.013 RESID 89 (E): CA 55.214 55.214 58.574 -3.360 RESID 89 (E): CB 27.407 27.407 29.132 -1.725 RESID 89 (E): H 7.634 7.634 7.848 -0.214 RESID 90 (K): N 117.519 117.519 116.146 1.373 RESID 90 (K): HA 4.431 4.431 4.472 -0.041 RESID 90 (K): CA 53.018 53.018 55.085 -2.067 RESID 90 (K): CB 31.031 31.031 32.596 -1.565 RESID 90 (K): H 7.247 7.247 7.354 -0.107 RESID 91 (D): N 124.888 124.888 122.120 2.768 RESID 91 (D): HA 4.683 4.683 4.642 0.041 RESID 91 (D): CA 51.199 51.199 54.142 -2.943 RESID 91 (D): CB 39.581 39.581 42.716 -3.135 RESID 91 (D): H 7.370 7.370 7.470 -0.100 RESID 92 (K): N 129.311 129.311 127.185 2.126 RESID 92 (K): HA 4.013 4.013 3.971 0.042 RESID 92 (K): CA 57.216 57.216 58.877 -1.661 RESID 92 (K): CB 30.015 30.015 32.526 -2.511 RESID 92 (K): H 8.795 8.795 8.826 -0.031 RESID 93 (S): N 118.112 118.112 115.501 2.611 RESID 93 (S): HA 4.439 4.439 4.251 0.188 RESID 93 (S): CA 58.945 58.945 60.892 -1.948 RESID 93 (S): CB 60.278 60.278 63.184 -2.906 RESID 93 (S): H 8.488 8.488 8.139 0.349 RESID 94 (I): N 128.950 128.950 123.357 5.593 RESID 94 (I): HA 3.482 3.482 3.483 -0.001 RESID 94 (I): CA 62.349 62.349 65.437 -3.088 RESID 94 (I): CB 34.753 34.753 37.825 -3.072 RESID 94 (I): H 7.722 7.722 8.277 -0.555 RESID 95 (I): N 123.598 123.598 120.053 3.545 RESID 95 (I): HA 3.595 3.595 3.424 0.171 RESID 95 (I): CA 62.747 62.747 65.731 -2.984 RESID 95 (I): CB 35.972 35.972 37.496 -1.524 RESID 95 (I): H 8.378 8.378 8.189 0.189 RESID 96 (E): N 118.317 118.317 118.797 -0.480 RESID 96 (E): HA 3.984 3.984 3.888 0.096 RESID 96 (E): CA 56.495 56.495 59.595 -3.100 RESID 96 (E): CB 27.173 27.173 29.517 -2.344 RESID 96 (E): H 7.680 7.680 7.658 0.022 RESID 97 (A): N 124.797 124.797 122.054 2.743 RESID 97 (A): HA 3.825 3.825 3.877 -0.052 RESID 97 (A): CA 52.297 52.297 54.732 -2.435 RESID 97 (A): CB 14.989 14.989 17.528 -2.539 RESID 97 (A): H 7.383 7.383 7.723 -0.340 RESID 98 (R): N 115.469 115.469 115.712 -0.243 RESID 98 (R): HA 4.306 4.306 4.205 0.101 RESID 98 (R): CA 56.490 56.490 57.906 -1.416 RESID 98 (R): CB 28.238 28.238 30.005 -1.767 RESID 98 (R): H 8.229 8.229 7.931 0.298 RESID 99 (K): N 120.219 120.219 116.928 3.291 RESID 99 (K): HA 4.258 4.258 4.153 0.105 RESID 99 (K): CA 55.241 55.241 57.158 -1.917 RESID 99 (K): CB 30.496 30.496 32.501 -2.005 RESID 99 (K): H 7.270 7.270 7.401 -0.131 RESID 100 (L): N 123.800 123.800 121.545 2.255 RESID 100 (L): HA 4.341 4.341 4.328 0.013 RESID 100 (L): CA 52.079 52.079 54.673 -2.594 RESID 100 (L): CB 39.131 39.131 41.579 -2.448 RESID 100 (L): H 7.837 7.837 7.517 0.320 RESID 101 (A): N 130.512 130.512 124.106 6.406 RESID 101 (A): HA 4.376 4.376 4.513 -0.137 RESID 101 (A): CA 50.404 50.404 52.688 -2.284 RESID 101 (A): CB 15.796 15.796 19.037 -3.241 RESID 101 (A): H 8.213 8.213 8.914 -0.701 RESID 102 (G): N 110.659 110.659 105.810 4.849 RESID 102 (G): CA 43.893 43.893 44.891 -0.997 RESID 102 (G): H 8.738 8.738 8.265 0.473 RESID 103 (F): N 123.097 123.097 121.350 1.747 RESID 103 (F): HA 5.220 5.220 5.295 -0.075 RESID 103 (F): CA 53.768 53.768 57.111 -3.343 RESID 103 (F): CB 40.574 40.574 42.526 -1.952 RESID 103 (F): H 7.514 7.514 7.470 0.044 RESID 104 (K): N 130.652 130.652 122.966 7.686 RESID 104 (K): HA 4.120 4.120 4.286 -0.166 RESID 104 (K): CA 52.979 52.979 54.888 -1.909 RESID 104 (K): CB 34.237 34.237 36.362 -2.125 RESID 104 (K): H 7.473 7.473 7.105 0.368 RESID 105 (L): N 127.372 127.372 122.701 4.671 RESID 105 (L): HA 4.996 4.996 4.972 0.024 RESID 105 (L): CA 51.736 51.736 53.427 -1.691 RESID 105 (L): CB 43.964 43.964 45.768 -1.804 RESID 105 (L): H 8.393 8.393 8.210 0.183 RESID 106 (E): N 129.358 129.358 125.236 4.122 RESID 106 (E): HA 4.844 4.844 4.674 0.170 RESID 106 (E): CA 52.790 52.790 55.481 -2.691 RESID 106 (E): CB 31.628 31.628 33.993 -2.365 RESID 106 (E): H 8.849 8.849 8.843 0.006 RESID 107 (T): N 131.118 131.118 118.191 12.927 RESID 107 (T): HA 5.110 5.110 4.959 0.151 RESID 107 (T): CA 59.832 59.832 61.321 -1.489 RESID 107 (T): CB 66.671 66.671 70.641 -3.970 RESID 107 (T): H 9.433 9.433 8.261 1.172 RESID 108 (K): N 129.114 129.114 127.171 1.943 RESID 108 (K): HA 4.824 4.824 4.569 0.255 RESID 108 (K): CA 52.194 52.194 54.491 -2.297 RESID 108 (K): CB 34.388 34.388 34.894 -0.506 RESID 108 (K): H 9.410 9.410 8.644 0.766 RESID 109 (L): N 129.323 129.323 127.850 1.473 RESID 109 (L): HA 4.704 4.704 4.109 0.595 RESID 109 (L): CA 52.108 52.108 56.522 -4.414 RESID 109 (L): CB 39.655 39.655 42.685 -3.030 RESID 109 (L): H 8.862 8.862 8.863 -0.001 RESID 110 (L): N 129.123 129.123 126.173 2.950 RESID 110 (L): HA 4.223 4.223 4.535 -0.312 RESID 110 (L): CA 53.782 53.782 55.245 -1.463 RESID 110 (L): CB 40.661 40.661 43.209 -2.548 RESID 110 (L): H 8.373 8.373 8.796 -0.423 RESID 111 (S): N 114.587 114.587 113.134 1.453 RESID 111 (S): HA 4.557 4.557 4.642 -0.085 RESID 111 (S): CA 53.889 53.889 57.847 -3.958 RESID 111 (S): CB 61.830 61.830 64.681 -2.851 RESID 111 (S): H 8.400 8.400 7.863 0.537 RESID 112 (A): N 118.269 118.269 122.588 -4.319 RESID 112 (A): HA 4.309 4.309 4.387 -0.078 RESID 112 (A): CA 51.214 51.214 54.408 -3.194 RESID 112 (A): CB 16.588 16.588 18.636 -2.048 RESID 112 (A): H 8.556 8.556 8.604 -0.048 RESID 113 (T): N 102.878 102.878 103.013 -0.135 RESID 113 (T): HA 4.662 4.662 4.443 0.219 RESID 113 (T): CA 58.689 58.689 61.774 -3.085 RESID 113 (T): CB 67.905 67.905 69.910 -2.005 RESID 113 (T): H 8.065 8.065 7.869 0.196 RESID 114 (E): N 126.514 126.514 120.969 5.545 RESID 114 (E): HA 5.014 5.014 5.091 -0.077 RESID 114 (E): CA 54.007 54.007 55.661 -1.654 RESID 114 (E): CB 32.913 32.913 34.399 -1.486 RESID 114 (E): H 7.357 7.357 7.569 -0.212 RESID 115 (L): N 128.058 128.058 117.511 10.547 RESID 115 (L): HA 4.922 4.922 5.021 -0.099 RESID 115 (L): CA 51.324 51.324 53.135 -1.810 RESID 115 (L): CB 44.139 44.139 45.879 -1.740 RESID 115 (L): H 8.930 8.930 8.762 0.168 RESID 116 (Q): N 126.540 126.540 116.094 10.446 RESID 116 (Q): HA 5.715 5.715 4.720 0.995 RESID 116 (Q): CA 51.700 51.700 54.812 -3.112 RESID 116 (Q): CB 32.292 32.292 32.640 -0.348 RESID 116 (Q): H 9.221 9.221 8.579 0.642 RESID 117 (T): N 125.213 125.213 116.078 9.135 RESID 117 (T): HA 5.353 5.353 5.418 -0.065 RESID 117 (T): CA 58.926 58.926 61.060 -2.134 RESID 117 (T): CB 68.948 68.948 72.449 -3.501 RESID 117 (T): H 9.030 9.030 8.529 0.501 RESID 118 (T): N 127.799 127.799 117.526 10.273 RESID 118 (T): HA 5.527 5.527 4.987 0.540 RESID 118 (T): CA 59.201 59.201 61.986 -2.785 RESID 118 (T): CB 67.721 67.721 72.314 -4.593 RESID 118 (T): H 9.459 9.459 8.919 0.540 RESID 119 (T): N 129.258 129.258 121.519 7.739 RESID 119 (T): HA 4.885 4.885 4.548 0.337 RESID 119 (T): CA 58.463 58.463 61.035 -2.572 RESID 119 (T): CB 67.459 67.459 69.887 -2.428 RESID 119 (T): H 9.147 9.147 8.954 0.193 RESID 120 (S): N 123.389 123.389 121.343 2.046 RESID 120 (S): HA 5.328 5.328 4.532 0.796 RESID 120 (S): CA 54.386 54.386 57.626 -3.240 RESID 120 (S): CB 63.031 63.031 63.427 -0.396 RESID 120 (S): H 8.786 8.786 7.777 1.009 RESID 121 (F): N 121.245 121.245 127.978 -6.733 RESID 121 (F): HA 5.112 5.112 4.864 0.248 RESID 121 (F): CA 53.192 53.192 56.563 -3.371 RESID 121 (F): CB 40.265 40.265 39.585 0.680 RESID 121 (F): H 8.831 8.831 9.170 -0.339 RESID 122 (D): N 124.765 124.765 127.033 -2.268 RESID 122 (D): HA 4.840 4.840 5.028 -0.188 RESID 122 (D): CA 49.837 49.837 53.228 -3.391 RESID 122 (D): CB 38.485 38.485 39.668 -1.183 RESID 122 (D): H 8.819 8.819 9.123 -0.304 RESID 123 (F): N 124.303 124.303 122.515 1.788 RESID 123 (F): HA 4.674 4.674 4.330 0.344 RESID 123 (F): CA 57.798 57.798 60.187 -2.389 RESID 123 (F): CB 35.540 35.540 38.690 -3.150 RESID 123 (F): H 8.262 8.262 8.348 -0.086 RESID 124 (Q): N 120.792 120.792 116.740 4.052 RESID 124 (Q): HA 4.434 4.434 4.233 0.201 RESID 124 (Q): CA 56.083 56.083 58.136 -2.053 RESID 124 (Q): CB 27.129 27.129 29.256 -2.127 RESID 124 (Q): H 8.954 8.954 8.222 0.732 RESID 125 (V): N 114.091 114.091 112.008 2.083 RESID 125 (V): HA 4.409 4.409 4.417 -0.008 RESID 125 (V): CA 59.298 59.298 62.008 -2.709 RESID 125 (V): CB 32.572 32.572 33.593 -1.021 RESID 125 (V): H 7.026 7.026 7.946 -0.920 RESID 126 (L): N 125.158 125.158 123.795 1.363 RESID 126 (L): HA 4.475 4.475 4.350 0.125 RESID 126 (L): CA 53.175 53.175 54.792 -1.617 RESID 126 (L): CB 42.054 42.054 42.755 -0.702 RESID 126 (L): H 8.106 8.106 7.875 0.231 RESID 127 (D): N 130.026 130.026 128.026 2.000 RESID 127 (D): HA 4.841 4.841 4.554 0.287 RESID 127 (D): CA 50.198 50.198 53.000 -2.802 RESID 127 (D): CB 37.689 37.689 40.257 -2.568 RESID 127 (D): H 9.129 9.129 8.868 0.261 RESID 128 (V): N 128.833 128.833 125.388 3.445 RESID 128 (V): HA 3.524 3.524 3.400 0.124 RESID 128 (V): CA 63.668 63.668 65.665 -1.997 RESID 128 (V): CB 29.495 29.495 31.267 -1.772 RESID 128 (V): H 8.288 8.288 8.023 0.265 RESID 129 (K): N 123.914 123.914 118.425 5.489 RESID 129 (K): HA 4.043 4.043 3.952 0.091 RESID 129 (K): CA 56.789 56.789 58.805 -2.016 RESID 129 (K): CB 28.937 28.937 31.753 -2.816 RESID 129 (K): H 8.226 8.226 7.623 0.603 RESID 130 (K): N 121.888 121.888 116.856 5.032 RESID 130 (K): HA 4.085 4.085 4.235 -0.150 RESID 130 (K): CA 56.146 56.146 57.259 -1.113 RESID 130 (K): CB 30.340 30.340 32.984 -2.644 RESID 130 (K): H 7.590 7.590 7.620 -0.030 RESID 131 (A): N 123.088 123.088 123.266 -0.178 RESID 131 (A): HA 3.927 3.927 3.965 -0.038 RESID 131 (A): CA 52.402 52.402 55.079 -2.677 RESID 131 (A): CB 16.447 16.447 18.442 -1.995 RESID 131 (A): H 8.506 8.506 8.100 0.406 RESID 132 (S): N 110.456 110.456 111.334 -0.878 RESID 132 (S): HA 4.117 4.117 4.102 0.015 RESID 132 (S): CA 58.289 58.289 59.996 -1.707 RESID 132 (S): CB 61.034 61.034 63.191 -2.157 RESID 132 (S): H 7.986 7.986 7.816 0.170 RESID 133 (Q): N 119.034 119.034 119.248 -0.214 RESID 133 (Q): HA 4.402 4.402 4.351 0.051 RESID 133 (Q): CA 52.525 52.525 54.491 -1.966 RESID 133 (Q): CB 27.234 27.234 28.709 -1.475 RESID 133 (Q): H 7.233 7.233 7.440 -0.207 RESID 134 (L): N 123.291 123.291 121.745 1.546 RESID 134 (L): HA 4.393 4.393 4.299 0.094 RESID 134 (L): CA 52.316 52.316 53.344 -1.028 RESID 134 (L): CB 38.847 38.847 42.227 -3.380 RESID 134 (L): H 7.411 7.411 7.445 -0.034 RESID 135 (E): N 128.446 128.446 126.945 1.501 RESID 135 (E): HA 3.946 3.946 3.808 0.138 RESID 135 (E): CA 57.384 57.384 59.512 -2.128 RESID 135 (E): CB 27.296 27.296 29.724 -2.428 RESID 135 (E): H 8.986 8.986 9.083 -0.097 RESID 136 (H): N 117.593 117.593 111.805 5.788 RESID 136 (H): HA 4.383 4.383 4.449 -0.066 RESID 136 (H): CA 56.685 56.685 57.611 -0.926 RESID 136 (H): CB 28.413 28.413 29.507 -1.094 RESID 136 (H): H 9.226 9.226 8.071 1.155 RESID 137 (L): N 115.463 115.463 117.548 -2.085 RESID 137 (L): HA 4.507 4.507 4.570 -0.063 RESID 137 (L): CA 51.948 51.948 54.490 -2.542 RESID 137 (L): CB 39.807 39.807 43.145 -3.338 RESID 137 (L): H 7.090 7.090 8.083 -0.993 RESID 138 (K): N 124.686 124.686 121.240 3.446 RESID 138 (K): HA 4.169 4.169 4.205 -0.036 RESID 138 (K): CA 57.158 57.158 59.047 -1.889 RESID 138 (K): CB 30.088 30.088 32.160 -2.072 RESID 138 (K): H 7.698 7.698 8.047 -0.349 RESID 139 (N): N 118.077 118.077 113.536 4.541 RESID 139 (N): HA 4.673 4.673 4.628 0.045 RESID 139 (N): CA 51.782 51.782 53.732 -1.950 RESID 139 (N): CB 35.817 35.817 38.770 -2.953 RESID 139 (N): H 8.485 8.485 8.197 0.288 RESID 140 (I): N 120.880 120.880 120.647 0.233 RESID 140 (I): HA 4.030 4.030 4.161 -0.131 RESID 140 (I): CA 59.566 59.566 61.455 -1.889 RESID 140 (I): CB 35.774 35.774 38.365 -2.591 RESID 140 (I): H 7.549 7.549 7.670 -0.121 RESID 141 (G): N 110.676 110.676 114.772 -4.096 RESID 141 (G): CA 44.664 44.664 45.196 -0.532 RESID 141 (G): H 7.663 7.663 8.733 -1.070 RESID 142 (L): N 123.857 123.857 123.004 0.853 RESID 142 (L): HA 3.693 3.693 3.854 -0.161 RESID 142 (L): CA 55.193 55.193 58.036 -2.843 RESID 142 (L): CB 40.609 40.609 41.684 -1.075 RESID 142 (L): H 8.496 8.496 7.612 0.884 RESID 143 (E): N 118.407 118.407 115.009 3.398 RESID 143 (E): HA 3.786 3.786 3.966 -0.180 RESID 143 (E): CA 57.222 57.222 58.379 -1.157 RESID 143 (E): CB 26.513 26.513 28.959 -2.446 RESID 143 (E): H 8.672 8.672 8.553 0.119 RESID 144 (N): N 118.477 118.477 117.499 0.978 RESID 144 (N): HA 4.442 4.442 4.581 -0.139 RESID 144 (N): CA 52.712 52.712 54.623 -1.911 RESID 144 (N): CB 35.955 35.955 38.725 -2.770 RESID 144 (N): H 7.656 7.656 7.283 0.373 RESID 145 (L): N 125.354 125.354 122.630 2.724 RESID 145 (L): HA 3.797 3.797 3.517 0.280 RESID 145 (L): CA 56.323 56.323 58.014 -1.691 RESID 145 (L): CB 39.573 39.573 41.702 -2.129 RESID 145 (L): H 7.758 7.758 8.395 -0.637 RESID 146 (L): N 116.372 116.372 114.173 2.199 RESID 146 (L): HA 3.876 3.876 4.201 -0.325 RESID 146 (L): CA 53.243 53.243 56.344 -3.102 RESID 146 (L): CB 38.897 38.897 41.736 -2.839 RESID 146 (L): H 7.242 7.242 7.796 -0.554 RESID 147 (K): N 120.054 120.054 116.121 3.933 RESID 147 (K): HA 4.312 4.312 4.241 0.071 RESID 147 (K): CA 54.623 54.623 56.675 -2.052 RESID 147 (K): CB 30.260 30.260 32.445 -2.185 RESID 147 (K): H 7.185 7.185 7.870 -0.685 RESID 148 (N): N 119.498 119.498 116.221 3.277 RESID 148 (N): HA 4.962 4.962 4.887 0.075 RESID 148 (N): CA 49.774 49.774 51.692 -1.918 RESID 148 (N): CB 39.486 39.486 40.742 -1.256 RESID 148 (N): H 7.698 7.698 7.616 0.082 RESID 149 (E): N 122.834 122.834 118.223 4.611 RESID 149 (E): HA 4.601 4.601 4.361 0.240 RESID 149 (E): CA 52.219 52.219 54.686 -2.467 RESID 149 (E): CB 26.810 26.810 29.287 -2.477 RESID 149 (E): H 8.767 8.767 8.628 0.139 RESID 150 (P): HA 3.608 3.608 2.919 0.689 RESID 150 (P): CA 63.242 63.242 64.443 -1.201 RESID 150 (P): CB 28.095 28.095 30.978 -2.883 RESID 151 (S): N 112.839 112.839 111.432 1.407 RESID 151 (S): HA 3.835 3.835 4.458 -0.623 RESID 151 (S): CA 59.270 59.270 59.369 -0.099 RESID 151 (S): CB 59.451 59.451 63.190 -3.739 RESID 151 (S): H 8.519 8.519 8.200 0.319 RESID 152 (K): N 126.710 126.710 123.613 3.097 RESID 152 (K): HA 4.248 4.248 4.095 0.153 RESID 152 (K): CA 55.765 55.765 59.504 -3.739 RESID 152 (K): CB 30.257 30.257 32.713 -2.456 RESID 152 (K): H 7.006 7.006 7.438 -0.432 RESID 153 (Y): N 123.239 123.239 117.279 5.960 RESID 153 (Y): HA 4.258 4.258 4.410 -0.152 RESID 153 (Y): CA 59.309 59.309 58.934 0.374 RESID 153 (Y): CB 36.334 36.334 37.435 -1.101 RESID 153 (Y): H 8.058 8.058 7.944 0.114 RESID 154 (I): N 120.253 120.253 121.109 -0.856 RESID 154 (I): HA 3.373 3.373 3.175 0.198 RESID 154 (I): CA 63.114 63.114 65.062 -1.948 RESID 154 (I): CB 35.948 35.948 37.273 -1.325 RESID 154 (I): H 8.193 8.193 7.765 0.428 RESID 155 (S): N 117.178 117.178 115.010 2.168 RESID 155 (S): HA 4.091 4.091 3.972 0.119 RESID 155 (S): CA 59.961 59.961 61.569 -1.608 RESID 155 (S): CB 60.148 60.148 62.768 -2.620 RESID 155 (S): H 8.020 8.020 7.792 0.228 RESID 156 (D): N 125.479 125.479 120.890 4.589 RESID 156 (D): HA 4.427 4.427 4.365 0.062 RESID 156 (D): CA 54.760 54.760 57.328 -2.568 RESID 156 (D): CB 37.873 37.873 41.008 -3.135 RESID 156 (D): H 8.638 8.638 7.654 0.984 RESID 157 (R): N 121.542 121.542 119.383 2.159 RESID 157 (R): HA 4.111 4.111 4.087 0.024 RESID 157 (R): CA 55.928 55.928 58.012 -2.084 RESID 157 (R): CB 27.816 27.816 29.617 -1.801 RESID 157 (R): H 7.888 7.888 7.663 0.225 RESID 158 (L): N 124.257 124.257 120.496 3.761 RESID 158 (L): HA 4.271 4.271 4.321 -0.050 RESID 158 (L): CA 55.213 55.213 57.368 -2.155 RESID 158 (L): CB 38.945 38.945 40.256 -1.311 RESID 158 (L): H 8.442 8.442 7.658 0.784 RESID 159 (A): N 124.146 124.146 121.204 2.942 RESID 159 (A): HA 4.332 4.332 4.089 0.243 RESID 159 (A): CA 51.432 51.432 54.702 -3.270 RESID 159 (A): CB 15.907 15.907 18.389 -2.482 RESID 159 (A): H 8.086 8.086 8.275 -0.189 RESID 160 (N): N 118.093 118.093 114.457 3.636 RESID 160 (N): HA 4.992 4.992 4.752 0.240 RESID 160 (N): CA 50.577 50.577 53.089 -2.512 RESID 160 (N): CB 37.733 37.733 39.213 -1.480 RESID 160 (N): H 7.445 7.445 7.658 -0.213 RESID 161 (G): N 108.365 108.365 107.416 0.949 RESID 161 (G): CA 43.646 43.646 45.184 -1.538 RESID 161 (G): H 7.743 7.743 7.883 -0.140 RESID 162 (A): N 123.928 123.928 122.585 1.343 RESID 162 (A): HA 4.873 4.873 4.712 0.161 RESID 162 (A): CA 49.526 49.526 51.884 -2.358 RESID 162 (A): CB 18.060 18.060 20.395 -2.334 RESID 162 (A): H 8.035 8.035 7.713 0.322 RESID 163 (T): N 113.286 113.286 110.937 2.349 RESID 163 (T): HA 4.703 4.703 4.641 0.062 RESID 163 (T): CA 57.791 57.791 59.960 -2.169 RESID 163 (T): CB 68.974 68.974 71.058 -2.084 RESID 163 (T): H 8.451 8.451 8.098 0.353 RESID 164 (E): N 125.905 125.905 118.865 7.040 RESID 164 (E): HA 5.060 5.060 4.622 0.438 RESID 164 (E): CA 53.585 53.585 55.422 -1.837 RESID 164 (E): CB 29.211 29.211 31.481 -2.270 RESID 164 (E): H 8.716 8.716 8.461 0.255 N HA C CA CB H RESID 3 (A): 3.568 -0.156 ----- -1.721 -4.019 -0.039 RESID 4 (T): 3.972 -0.195 ----- -2.079 -2.615 -0.081 RESID 5 (K): 5.559 -0.021 ----- -1.843 -3.582 0.236 RESID 6 (T): 4.644 -0.023 ----- -2.259 -1.877 0.139 RESID 7 (E): 2.689 -0.205 ----- -1.566 -2.953 0.106 RESID 8 (K): 2.218 ----- ----- -1.809 -2.983 -0.033 RESID 9 (D): -1.636 -0.195 ----- -2.369 -2.694 -0.335 RESID 10 (T): -1.141 -0.105 ----- -2.262 -1.923 -0.106 RESID 11 (L): 3.599 0.128 ----- -2.883 -2.741 0.253 RESID 12 (Q): 3.437 -0.217 ----- -0.783 -3.982 -0.046 RESID 13 (S): 1.879 -0.176 ----- -2.358 -1.860 -0.324 RESID 14 (A): 0.949 -0.160 ----- -1.978 -2.611 -0.119 RESID 15 (L): 3.658 -0.120 ----- -2.566 -2.928 -0.301 RESID 16 (P): ----- -0.002 ----- -2.519 -1.041 ----- RESID 17 (V): -2.025 -0.063 ----- -2.475 -2.316 0.165 RESID 18 (I): 6.519 -0.530 ----- -1.908 -4.386 -0.481 RESID 19 (E): 6.722 -0.337 ----- -1.633 -2.976 -0.174 RESID 20 (N): 4.612 -0.370 ----- -2.020 -4.116 0.037 RESID 21 (A): 4.401 -0.334 ----- -1.135 -3.721 0.009 RESID 22 (E): 1.432 -0.129 ----- -1.873 -2.994 -0.256 RESID 23 (K): -3.991 0.029 ----- -1.620 -1.152 -0.477 RESID 24 (N): -0.361 -0.052 ----- -1.959 -3.746 0.449 RESID 25 (T): 1.734 0.287 ----- -2.824 -1.216 -0.631 RESID 26 (V): 0.502 0.209 ----- -2.420 -2.829 -0.069 RESID 27 (V): 5.585 -0.115 ----- -1.879 -2.639 -0.115 RESID 28 (T): 0.661 1.021 ----- -3.000 -0.729 -0.272 RESID 29 (K): 1.205 0.141 ----- -2.983 0.420 0.273 RESID 30 (T): 8.649 0.122 ----- -1.247 -2.667 0.947 RESID 31 (L): 5.709 0.055 ----- -3.084 -2.880 1.450 RESID 32 (V): 7.163 0.093 ----- -1.712 -2.305 0.603 RESID 33 (L): 5.907 0.215 ----- -2.582 -4.406 0.355 RESID 34 (P): ----- 0.010 ----- -1.892 -2.538 ----- RESID 35 (K): 10.493 0.169 ----- -2.247 -2.237 0.520 RESID 36 (S): 5.656 -0.025 ----- -2.433 -1.215 0.195 RESID 37 (D): 3.613 0.157 ----- -2.715 -1.900 0.140 RESID 38 (D): -1.103 -0.029 ----- -3.767 -3.855 -0.286 RESID 39 (G): 2.268 ----- ----- -2.480 ----- -0.124 RESID 40 (S): 5.182 0.040 ----- -2.410 -2.816 0.559 RESID 41 (Q): 0.902 0.256 ----- -1.400 -2.985 -0.313 RESID 42 (Q): 13.100 0.954 ----- -3.178 -1.404 0.453 RESID 43 (T): 6.959 0.495 ----- -1.740 -2.894 0.765 RESID 44 (Q): 6.576 0.674 ----- -3.353 -3.227 1.379 RESID 45 (T): 2.326 0.678 ----- -2.980 -1.782 0.481 RESID 46 (I): 4.125 0.272 ----- -2.289 -0.641 0.583 RESID 47 (T): -0.065 0.537 ----- -2.590 -2.162 0.427 RESID 48 (Y): 5.421 0.085 ----- -2.307 -2.010 0.892 RESID 49 (K): 4.961 -0.018 ----- -2.907 -1.119 -0.260 RESID 50 (D): 10.494 -0.495 ----- -0.202 -5.393 1.277 RESID 51 (K): 5.526 0.153 ----- -2.703 -3.723 0.305 RESID 52 (T): 6.019 0.218 ----- -1.650 -2.440 0.994 RESID 53 (F): 5.261 -0.065 ----- -1.367 0.746 0.520 RESID 54 (L): -1.012 0.682 ----- -2.556 -1.973 0.801 RESID 55 (S): 7.621 0.044 ----- -1.594 -3.285 1.159 RESID 56 (L): 2.011 0.216 ----- -2.618 -0.414 -0.850 RESID 57 (A): 0.408 0.333 ----- -1.664 -1.454 0.123 RESID 58 (I): -0.377 0.501 ----- -4.121 -0.233 1.400 RESID 59 (Q): 4.221 0.572 ----- -3.674 -1.252 0.897 RESID 60 (Q): 12.724 0.305 ----- -2.680 -4.244 0.719 RESID 61 (K): 9.027 0.241 ----- -2.998 -4.426 -0.033 RESID 62 (R): 6.512 -0.212 ----- -3.116 -1.230 0.758 RESID 63 (P): ----- 0.162 ----- -3.080 -2.372 ----- RESID 64 (V): 3.933 -0.162 ----- -2.054 -1.418 -0.455 RESID 65 (S): 8.396 -0.300 ----- -2.710 -3.176 0.086 RESID 66 (D): 1.844 -0.164 ----- -1.164 -3.053 0.253 RESID 67 (E): 1.255 0.159 ----- -2.119 -2.808 0.239 RESID 68 (L): 5.324 0.152 ----- -2.616 -1.827 -0.018 RESID 69 (K): 4.854 -0.042 ----- -1.895 -1.759 0.938 RESID 70 (T): 0.731 0.048 ----- -2.472 -2.280 0.256 RESID 71 (Y): 3.775 -0.044 ----- -1.858 -1.817 0.050 RESID 72 (I): 4.241 0.031 ----- -2.509 -1.761 1.194 RESID 73 (D): 6.180 -0.018 ----- -1.698 -2.713 0.558 RESID 74 (Q): 0.335 0.060 ----- -3.231 -2.220 -0.182 RESID 75 (H): 1.823 0.155 ----- -2.631 -5.263 0.521 RESID 76 (G): 5.999 ----- ----- -2.652 ----- 1.559 RESID 77 (V): 3.605 -0.222 ----- -0.442 -2.245 0.262 RESID 78 (E): 6.046 0.054 ----- -1.038 -2.423 0.191 RESID 79 (E): 5.276 -0.121 ----- -1.730 -2.609 1.356 RESID 80 (T): 3.019 -0.030 ----- -1.127 -4.182 -0.091 RESID 81 (Q): 4.302 0.197 ----- -2.429 -2.340 0.770 RESID 82 (K): 1.814 0.179 ----- -1.571 -1.712 -0.441 RESID 83 (A): 3.739 0.472 ----- -2.140 -1.824 0.515 RESID 84 (L): 4.944 0.147 ----- -1.930 -2.097 1.226 RESID 85 (L): 3.614 0.219 ----- -2.100 -1.677 0.255 RESID 86 (E): 4.140 0.149 ----- -2.327 -2.346 -0.124 RESID 87 (A): 2.647 0.142 ----- -2.811 -2.722 0.117 RESID 88 (E): 4.976 -0.078 ----- -1.533 -0.961 -0.094 RESID 89 (E): -0.229 -0.013 ----- -3.360 -1.725 -0.214 RESID 90 (K): 1.373 -0.041 ----- -2.067 -1.565 -0.107 RESID 91 (D): 2.768 0.041 ----- -2.943 -3.135 -0.100 RESID 92 (K): 2.126 0.042 ----- -1.661 -2.511 -0.031 RESID 93 (S): 2.611 0.188 ----- -1.948 -2.906 0.349 RESID 94 (I): 5.593 -0.001 ----- -3.088 -3.072 -0.555 RESID 95 (I): 3.545 0.171 ----- -2.984 -1.524 0.189 RESID 96 (E): -0.480 0.096 ----- -3.100 -2.344 0.022 RESID 97 (A): 2.743 -0.052 ----- -2.435 -2.539 -0.340 RESID 98 (R): -0.243 0.101 ----- -1.416 -1.767 0.298 RESID 99 (K): 3.291 0.105 ----- -1.917 -2.005 -0.131 RESID 100 (L): 2.255 0.013 ----- -2.594 -2.448 0.320 RESID 101 (A): 6.406 -0.137 ----- -2.284 -3.241 -0.701 RESID 102 (G): 4.849 ----- ----- -0.997 ----- 0.473 RESID 103 (F): 1.747 -0.075 ----- -3.343 -1.952 0.044 RESID 104 (K): 7.686 -0.166 ----- -1.909 -2.125 0.368 RESID 105 (L): 4.671 0.024 ----- -1.691 -1.804 0.183 RESID 106 (E): 4.122 0.170 ----- -2.691 -2.365 0.006 RESID 107 (T): 12.927 0.151 ----- -1.489 -3.970 1.172 RESID 108 (K): 1.943 0.255 ----- -2.297 -0.506 0.766 RESID 109 (L): 1.473 0.595 ----- -4.414 -3.030 -0.001 RESID 110 (L): 2.950 -0.312 ----- -1.463 -2.548 -0.423 RESID 111 (S): 1.453 -0.085 ----- -3.958 -2.851 0.537 RESID 112 (A): -4.319 -0.078 ----- -3.194 -2.048 -0.048 RESID 113 (T): -0.135 0.219 ----- -3.085 -2.005 0.196 RESID 114 (E): 5.545 -0.077 ----- -1.654 -1.486 -0.212 RESID 115 (L): 10.547 -0.099 ----- -1.810 -1.740 0.168 RESID 116 (Q): 10.446 0.995 ----- -3.112 -0.348 0.642 RESID 117 (T): 9.135 -0.065 ----- -2.134 -3.501 0.501 RESID 118 (T): 10.273 0.540 ----- -2.785 -4.593 0.540 RESID 119 (T): 7.739 0.337 ----- -2.572 -2.428 0.193 RESID 120 (S): 2.046 0.796 ----- -3.240 -0.396 1.009 RESID 121 (F): -6.733 0.248 ----- -3.371 0.680 -0.339 RESID 122 (D): -2.268 -0.188 ----- -3.391 -1.183 -0.304 RESID 123 (F): 1.788 0.344 ----- -2.389 -3.150 -0.086 RESID 124 (Q): 4.052 0.201 ----- -2.053 -2.127 0.732 RESID 125 (V): 2.083 -0.008 ----- -2.709 -1.021 -0.920 RESID 126 (L): 1.363 0.125 ----- -1.617 -0.702 0.231 RESID 127 (D): 2.000 0.287 ----- -2.802 -2.568 0.261 RESID 128 (V): 3.445 0.124 ----- -1.997 -1.772 0.265 RESID 129 (K): 5.489 0.091 ----- -2.016 -2.816 0.603 RESID 130 (K): 5.032 -0.150 ----- -1.113 -2.644 -0.030 RESID 131 (A): -0.178 -0.038 ----- -2.677 -1.995 0.406 RESID 132 (S): -0.878 0.015 ----- -1.707 -2.157 0.170 RESID 133 (Q): -0.214 0.051 ----- -1.966 -1.475 -0.207 RESID 134 (L): 1.546 0.094 ----- -1.028 -3.380 -0.034 RESID 135 (E): 1.501 0.138 ----- -2.128 -2.428 -0.097 RESID 136 (H): 5.788 -0.066 ----- -0.926 -1.094 1.155 RESID 137 (L): -2.085 -0.063 ----- -2.542 -3.338 -0.993 RESID 138 (K): 3.446 -0.036 ----- -1.889 -2.072 -0.349 RESID 139 (N): 4.541 0.045 ----- -1.950 -2.953 0.288 RESID 140 (I): 0.233 -0.131 ----- -1.889 -2.591 -0.121 RESID 141 (G): -4.096 ----- ----- -0.532 ----- -1.070 RESID 142 (L): 0.853 -0.161 ----- -2.843 -1.075 0.884 RESID 143 (E): 3.398 -0.180 ----- -1.157 -2.446 0.119 RESID 144 (N): 0.978 -0.139 ----- -1.911 -2.770 0.373 RESID 145 (L): 2.724 0.280 ----- -1.691 -2.129 -0.637 RESID 146 (L): 2.199 -0.325 ----- -3.102 -2.839 -0.554 RESID 147 (K): 3.933 0.071 ----- -2.052 -2.185 -0.685 RESID 148 (N): 3.277 0.075 ----- -1.918 -1.256 0.082 RESID 149 (E): 4.611 0.240 ----- -2.467 -2.477 0.139 RESID 150 (P): ----- 0.689 ----- -1.201 -2.883 ----- RESID 151 (S): 1.407 -0.623 ----- -0.099 -3.739 0.319 RESID 152 (K): 3.097 0.153 ----- -3.739 -2.456 -0.432 RESID 153 (Y): 5.960 -0.152 ----- 0.374 -1.101 0.114 RESID 154 (I): -0.856 0.198 ----- -1.948 -1.325 0.428 RESID 155 (S): 2.168 0.119 ----- -1.608 -2.620 0.228 RESID 156 (D): 4.589 0.062 ----- -2.568 -3.135 0.984 RESID 157 (R): 2.159 0.024 ----- -2.084 -1.801 0.225 RESID 158 (L): 3.761 -0.050 ----- -2.155 -1.311 0.784 RESID 159 (A): 2.942 0.243 ----- -3.270 -2.482 -0.189 RESID 160 (N): 3.636 0.240 ----- -2.512 -1.480 -0.213 RESID 161 (G): 0.949 ----- ----- -1.538 ----- -0.140 RESID 162 (A): 1.343 0.161 ----- -2.358 -2.334 0.322 RESID 163 (T): 2.349 0.062 ----- -2.169 -2.084 0.353 RESID 164 (E): 7.040 0.438 ----- -1.837 -2.270 0.255 DATA CS_STAT_INFO N RMS: 4.726 ppm Count: 158 Average Difference: -3.410 +/- 3.283 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 157 Average Difference: -0.079 +/- 0.270 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: 2.350 ppm Count: 163 Average Difference: 2.220 +/- 0.773 ppm DATA CS_STAT_INFO CB RMS: 2.545 ppm Count: 158 Average Difference: 2.321 +/- 1.047 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 158 Average Difference: -0.196 +/- 0.514 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.675 4.675 5.099 -0.424 RESID 2 (P): CA 60.808 60.808 63.611 -2.803 RESID 2 (P): CB 30.070 30.070 33.176 -3.106 RESID 3 (A): N 126.741 126.741 121.693 5.048 RESID 3 (A): HA 4.494 4.494 4.797 -0.303 RESID 3 (A): CA 50.202 50.202 51.538 -1.336 RESID 3 (A): CB 16.818 16.818 21.320 -4.502 RESID 3 (A): H 8.440 8.440 8.765 -0.325 RESID 4 (T): N 116.015 116.015 113.802 2.213 RESID 4 (T): HA 4.393 4.393 4.790 -0.397 RESID 4 (T): CA 59.148 59.148 62.241 -3.093 RESID 4 (T): CB 67.580 67.580 69.251 -1.671 RESID 4 (T): H 8.050 8.050 8.357 -0.307 RESID 5 (K): N 126.350 126.350 120.622 5.728 RESID 5 (K): HA 4.505 4.505 4.790 -0.285 RESID 5 (K): CA 53.917 53.917 55.647 -1.730 RESID 5 (K): CB 30.684 30.684 34.749 -4.065 RESID 5 (K): H 8.332 8.332 8.516 -0.184 RESID 6 (T): N 118.124 118.124 113.771 4.353 RESID 6 (T): HA 4.440 4.440 4.614 -0.174 RESID 6 (T): CA 59.282 59.282 61.736 -2.454 RESID 6 (T): CB 67.685 67.685 69.867 -2.182 RESID 6 (T): H 8.283 8.283 8.165 0.118 RESID 7 (E): N 125.934 125.934 122.155 3.779 RESID 7 (E): HA 4.344 4.344 4.887 -0.543 RESID 7 (E): CA 54.181 54.181 55.465 -1.284 RESID 7 (E): CB 27.816 27.816 32.417 -4.601 RESID 7 (E): H 8.487 8.487 8.621 -0.134 RESID 8 (K): N 123.945 123.945 119.621 4.324 RESID 8 (K): CA 53.935 53.935 55.508 -1.573 RESID 8 (K): CB 30.565 30.565 33.593 -3.028 RESID 8 (K): H 8.278 8.278 8.192 0.086 RESID 9 (D): N 123.624 123.624 119.640 3.984 RESID 9 (D): HA 4.339 4.339 5.040 -0.701 RESID 9 (D): CA 52.123 52.123 53.662 -1.539 RESID 9 (D): CB 38.933 38.933 43.194 -4.261 RESID 9 (D): H 8.277 8.277 8.613 -0.336 RESID 10 (T): N 116.812 116.812 116.569 0.243 RESID 10 (T): HA 4.349 4.349 4.544 -0.195 RESID 10 (T): CA 59.634 59.634 62.194 -2.560 RESID 10 (T): CB 67.254 67.254 69.894 -2.640 RESID 10 (T): H 8.049 8.049 8.487 -0.438 RESID 11 (L): N 126.610 126.610 126.259 0.351 RESID 11 (L): HA 4.392 4.392 4.383 0.009 RESID 11 (L): CA 53.078 53.078 55.768 -2.690 RESID 11 (L): CB 39.633 39.633 42.550 -2.917 RESID 11 (L): H 8.191 8.191 8.518 -0.327 RESID 12 (Q): N 123.274 123.274 119.762 3.512 RESID 12 (Q): HA 4.382 4.382 4.863 -0.481 RESID 12 (Q): CA 53.574 53.574 54.926 -1.352 RESID 12 (Q): CB 26.803 26.803 31.475 -4.672 RESID 12 (Q): H 8.280 8.280 8.817 -0.537 RESID 13 (S): N 119.027 119.027 114.833 4.194 RESID 13 (S): HA 4.471 4.471 5.378 -0.907 RESID 13 (S): CA 55.869 55.869 56.990 -1.121 RESID 13 (S): CB 61.424 61.424 65.744 -4.320 RESID 13 (S): H 8.178 8.178 8.827 -0.649 RESID 14 (A): N 128.314 128.314 122.955 5.359 RESID 14 (A): HA 4.434 4.434 4.551 -0.117 RESID 14 (A): CA 49.696 49.696 51.683 -1.987 RESID 14 (A): CB 17.081 17.081 20.192 -3.111 RESID 14 (A): H 8.195 8.195 8.239 -0.044 RESID 15 (L): N 125.175 125.175 119.115 6.060 RESID 15 (L): HA 4.640 4.640 5.218 -0.578 RESID 15 (L): CA 50.604 50.604 53.158 -2.554 RESID 15 (L): CB 39.467 39.467 42.925 -3.458 RESID 15 (L): H 8.050 8.050 8.744 -0.694 RESID 16 (P): HA 4.504 4.504 4.631 -0.127 RESID 16 (P): CA 60.631 60.631 62.992 -2.361 RESID 16 (P): CB 29.658 29.658 32.587 -2.929 RESID 17 (V): N 123.223 123.223 118.257 4.966 RESID 17 (V): HA 4.134 4.134 4.345 -0.211 RESID 17 (V): CA 59.827 59.827 61.043 -1.216 RESID 17 (V): CB 30.377 30.377 33.868 -3.491 RESID 17 (V): H 8.134 8.134 8.113 0.021 RESID 18 (I): N 127.777 127.777 124.288 3.489 RESID 18 (I): HA 4.243 4.243 4.368 -0.125 RESID 18 (I): CA 58.322 58.322 61.622 -3.300 RESID 18 (I): CB 36.254 36.254 37.574 -1.320 RESID 18 (I): H 8.187 8.187 8.265 -0.078 RESID 19 (E): N 128.148 128.148 125.422 2.726 RESID 19 (E): HA 4.337 4.337 4.655 -0.319 RESID 19 (E): CA 54.091 54.091 55.446 -1.355 RESID 19 (E): CB 28.176 28.176 31.328 -3.152 RESID 19 (E): H 8.475 8.475 8.892 -0.417 RESID 20 (N): N 122.788 122.788 118.955 3.833 RESID 20 (N): HA 4.695 4.695 5.206 -0.511 RESID 20 (N): CA 50.822 50.822 52.302 -1.480 RESID 20 (N): CB 36.366 36.366 40.596 -4.231 RESID 20 (N): H 8.477 8.477 8.935 -0.458 RESID 21 (A): N 127.253 127.253 123.345 3.908 RESID 21 (A): HA 4.321 4.321 4.283 0.038 RESID 21 (A): CA 50.688 50.688 52.703 -2.014 RESID 21 (A): CB 16.913 16.913 19.439 -2.526 RESID 21 (A): H 8.325 8.325 8.492 -0.167 RESID 22 (E): N 122.044 122.044 120.422 1.622 RESID 22 (E): HA 4.293 4.293 4.485 -0.192 RESID 22 (E): CA 54.583 54.583 56.555 -1.972 RESID 22 (E): CB 27.285 27.285 29.850 -2.565 RESID 22 (E): H 8.415 8.415 8.549 -0.134 RESID 23 (K): N 123.622 123.622 122.208 1.414 RESID 23 (K): HA 4.325 4.325 4.595 -0.270 RESID 23 (K): CA 54.496 54.496 56.191 -1.695 RESID 23 (K): CB 30.653 30.653 34.749 -4.096 RESID 23 (K): H 8.127 8.127 8.409 -0.282 RESID 24 (N): N 120.652 120.652 120.489 0.163 RESID 24 (N): HA 4.841 4.841 4.765 0.076 RESID 24 (N): CA 50.663 50.663 52.818 -2.155 RESID 24 (N): CB 36.775 36.775 41.086 -4.311 RESID 24 (N): H 8.424 8.424 8.297 0.127 RESID 25 (T): N 117.102 117.102 115.877 1.225 RESID 25 (T): HA 4.367 4.367 4.226 0.141 RESID 25 (T): CA 59.500 59.500 62.597 -3.097 RESID 25 (T): CB 67.610 67.610 68.163 -0.553 RESID 25 (T): H 7.852 7.852 8.448 -0.596 RESID 26 (V): N 126.491 126.491 127.107 -0.616 RESID 26 (V): HA 4.167 4.167 3.930 0.237 RESID 26 (V): CA 60.193 60.193 63.455 -3.262 RESID 26 (V): CB 29.605 29.605 32.088 -2.483 RESID 26 (V): H 8.080 8.080 8.317 -0.237 RESID 27 (V): N 132.992 132.992 127.623 5.369 RESID 27 (V): HA 4.081 4.081 4.438 -0.357 RESID 27 (V): CA 58.984 58.984 60.825 -1.841 RESID 27 (V): CB 31.540 31.540 35.239 -3.699 RESID 27 (V): H 8.830 8.830 8.791 0.039 RESID 28 (T): N 123.576 123.576 117.991 5.585 RESID 28 (T): HA 5.553 5.553 4.660 0.893 RESID 28 (T): CA 58.738 58.738 61.030 -2.292 RESID 28 (T): CB 68.443 68.443 69.929 -1.486 RESID 28 (T): H 8.165 8.165 8.385 -0.220 RESID 29 (K): N 129.099 129.099 127.573 1.526 RESID 29 (K): HA 4.942 4.942 4.721 0.221 RESID 29 (K): CA 51.779 51.779 55.562 -3.783 RESID 29 (K): CB 35.096 35.096 36.702 -1.606 RESID 29 (K): H 9.273 9.273 8.525 0.748 RESID 30 (T): N 123.510 123.510 119.693 3.817 RESID 30 (T): HA 5.428 5.428 5.304 0.124 RESID 30 (T): CA 59.784 59.784 61.789 -2.005 RESID 30 (T): CB 67.818 67.818 71.957 -4.139 RESID 30 (T): H 8.993 8.993 8.318 0.675 RESID 31 (L): N 128.293 128.293 123.324 4.969 RESID 31 (L): HA 5.220 5.220 5.099 0.121 RESID 31 (L): CA 50.055 50.055 52.704 -2.649 RESID 31 (L): CB 43.399 43.399 44.618 -1.219 RESID 31 (L): H 9.557 9.557 9.151 0.406 RESID 32 (V): N 126.919 126.919 122.314 4.605 RESID 32 (V): HA 4.451 4.451 4.236 0.215 RESID 32 (V): CA 59.664 59.664 61.576 -1.912 RESID 32 (V): CB 29.449 29.449 31.553 -2.104 RESID 32 (V): H 9.364 9.364 8.824 0.540 RESID 33 (L): N 133.503 133.503 129.412 4.091 RESID 33 (L): HA 4.556 4.556 4.424 0.132 RESID 33 (L): CA 52.004 52.004 52.809 -0.805 RESID 33 (L): CB 36.847 36.847 40.396 -3.549 RESID 33 (L): H 8.587 8.587 7.818 0.769 RESID 34 (P): HA 4.481 4.481 4.515 -0.034 RESID 34 (P): CA 60.445 60.445 62.263 -1.818 RESID 34 (P): CB 29.565 29.565 32.286 -2.721 RESID 35 (K): N 127.420 127.420 119.394 8.026 RESID 35 (K): HA 4.366 4.366 4.289 0.077 RESID 35 (K): CA 55.119 55.119 56.939 -1.820 RESID 35 (K): CB 30.594 30.594 32.791 -2.197 RESID 35 (K): H 8.666 8.666 8.303 0.363 RESID 36 (S): N 122.222 122.222 113.727 8.495 RESID 36 (S): HA 4.753 4.753 4.611 0.142 RESID 36 (S): CA 55.328 55.328 57.054 -1.726 RESID 36 (S): CB 61.728 61.728 65.124 -3.396 RESID 36 (S): H 8.771 8.771 7.938 0.833 RESID 37 (D): N 126.346 126.346 120.439 5.907 RESID 37 (D): HA 4.454 4.454 4.582 -0.128 RESID 37 (D): CA 54.616 54.616 55.627 -1.011 RESID 37 (D): CB 37.985 37.985 41.092 -3.107 RESID 37 (D): H 8.859 8.859 8.434 0.425 RESID 38 (D): N 119.171 119.171 118.231 0.940 RESID 38 (D): HA 4.615 4.615 4.827 -0.212 RESID 38 (D): CA 50.788 50.788 52.907 -2.119 RESID 38 (D): CB 37.635 37.635 40.405 -2.770 RESID 38 (D): H 7.944 7.944 7.704 0.240 RESID 39 (G): N 110.352 110.352 109.271 1.081 RESID 39 (G): CA 42.761 42.761 45.979 -3.218 RESID 39 (G): H 8.145 8.145 7.876 0.269 RESID 40 (S): N 120.090 120.090 118.794 1.296 RESID 40 (S): HA 4.877 4.877 4.439 0.439 RESID 40 (S): CA 56.525 56.525 59.322 -2.797 RESID 40 (S): CB 62.245 62.245 62.782 -0.537 RESID 40 (S): H 8.344 8.344 7.828 0.516 RESID 41 (Q): N 122.551 122.551 127.022 -4.471 RESID 41 (Q): HA 4.927 4.927 4.576 0.351 RESID 41 (Q): CA 53.414 53.414 55.086 -1.672 RESID 41 (Q): CB 30.314 30.314 32.791 -2.477 RESID 41 (Q): H 8.627 8.627 8.758 -0.131 RESID 42 (Q): N 131.724 131.724 122.640 9.084 RESID 42 (Q): HA 5.611 5.611 4.696 0.915 RESID 42 (Q): CA 52.072 52.072 53.618 -1.546 RESID 42 (Q): CB 30.319 30.319 31.844 -1.525 RESID 42 (Q): H 9.189 9.189 8.615 0.574 RESID 43 (T): N 122.202 122.202 114.014 8.188 RESID 43 (T): HA 5.380 5.380 5.210 0.170 RESID 43 (T): CA 58.863 58.863 60.725 -1.862 RESID 43 (T): CB 68.893 68.893 72.165 -3.272 RESID 43 (T): H 9.139 9.139 8.369 0.770 RESID 44 (Q): N 127.190 127.190 121.487 5.703 RESID 44 (Q): HA 5.634 5.634 4.764 0.870 RESID 44 (Q): CA 51.668 51.668 55.429 -3.761 RESID 44 (Q): CB 28.910 28.910 32.839 -3.929 RESID 44 (Q): H 9.760 9.760 8.644 1.116 RESID 45 (T): N 123.479 123.479 119.821 3.658 RESID 45 (T): HA 5.421 5.421 5.248 0.173 RESID 45 (T): CA 60.071 60.071 61.240 -1.169 RESID 45 (T): CB 67.541 67.541 70.365 -2.824 RESID 45 (T): H 9.518 9.518 8.882 0.636 RESID 46 (I): N 133.908 133.908 124.526 9.382 RESID 46 (I): HA 5.003 5.003 4.591 0.412 RESID 46 (I): CA 58.471 58.471 60.980 -2.509 RESID 46 (I): CB 39.945 39.945 39.563 0.382 RESID 46 (I): H 9.830 9.830 9.268 0.562 RESID 47 (T): N 124.701 124.701 124.364 0.337 RESID 47 (T): HA 6.048 6.048 4.885 1.163 RESID 47 (T): CA 58.551 58.551 62.912 -4.361 RESID 47 (T): CB 67.819 67.819 69.406 -1.587 RESID 47 (T): H 8.843 8.843 8.491 0.352 RESID 48 (Y): N 127.369 127.369 123.852 3.517 RESID 48 (Y): HA 5.278 5.278 5.092 0.186 RESID 48 (Y): CA 53.729 53.729 55.844 -2.115 RESID 48 (Y): CB 39.432 39.432 41.562 -2.130 RESID 48 (Y): H 9.638 9.638 8.152 1.486 RESID 49 (K): N 122.138 122.138 117.197 4.941 RESID 49 (K): HA 4.656 4.656 4.555 0.101 RESID 49 (K): CA 52.972 52.972 55.749 -2.777 RESID 49 (K): CB 33.603 33.603 35.076 -1.473 RESID 49 (K): H 8.560 8.560 8.763 -0.203 RESID 50 (D): N 130.208 130.208 120.804 9.404 RESID 50 (D): HA 4.304 4.304 4.756 -0.453 RESID 50 (D): CA 54.760 54.760 55.344 -0.584 RESID 50 (D): CB 37.339 37.339 43.404 -6.066 RESID 50 (D): H 9.597 9.597 8.504 1.093 RESID 51 (K): N 124.586 124.586 117.065 7.521 RESID 51 (K): HA 4.531 4.531 4.571 -0.040 RESID 51 (K): CA 53.734 53.734 56.107 -2.373 RESID 51 (K): CB 30.395 30.395 34.426 -4.031 RESID 51 (K): H 8.450 8.450 8.288 0.162 RESID 52 (T): N 120.044 120.044 113.625 6.419 RESID 52 (T): HA 4.717 4.717 4.532 0.185 RESID 52 (T): CA 59.313 59.313 61.183 -1.870 RESID 52 (T): CB 68.815 68.815 71.254 -2.439 RESID 52 (T): H 8.658 8.658 7.721 0.937 RESID 53 (F): N 128.987 128.987 124.220 4.767 RESID 53 (F): HA 4.283 4.283 4.522 -0.239 RESID 53 (F): CA 57.989 57.989 58.565 -0.576 RESID 53 (F): CB 38.311 38.311 37.546 0.765 RESID 53 (F): H 9.218 9.218 8.608 0.610 RESID 54 (L): N 124.874 124.874 125.612 -0.738 RESID 54 (L): HA 4.929 4.929 4.191 0.738 RESID 54 (L): CA 54.241 54.241 57.205 -2.964 RESID 54 (L): CB 40.517 40.517 42.758 -2.241 RESID 54 (L): H 9.391 9.391 8.249 1.142 RESID 55 (S): N 115.516 115.516 108.068 7.448 RESID 55 (S): HA 5.194 5.194 5.387 -0.193 RESID 55 (S): CA 55.818 55.818 57.475 -1.657 RESID 55 (S): CB 63.474 63.474 67.126 -3.652 RESID 55 (S): H 8.736 8.736 7.733 1.003 RESID 56 (L): N 124.352 124.352 122.008 2.344 RESID 56 (L): HA 5.543 5.543 5.194 0.349 RESID 56 (L): CA 51.637 51.637 54.481 -2.844 RESID 56 (L): CB 45.513 45.513 46.196 -0.683 RESID 56 (L): H 8.328 8.328 8.874 -0.546 RESID 57 (A): N 131.450 131.450 130.710 0.740 RESID 57 (A): HA 5.505 5.505 5.400 0.105 RESID 57 (A): CA 48.202 48.202 50.566 -2.365 RESID 57 (A): CB 18.964 18.964 20.899 -1.935 RESID 57 (A): H 9.208 9.208 8.304 0.904 RESID 58 (I): N 126.248 126.248 126.641 -0.393 RESID 58 (I): HA 4.784 4.784 4.308 0.476 RESID 58 (I): CA 58.247 58.247 62.127 -3.880 RESID 58 (I): CB 38.045 38.045 38.247 -0.202 RESID 58 (I): H 9.597 9.597 8.457 1.140 RESID 59 (Q): N 132.065 132.065 128.266 3.799 RESID 59 (Q): HA 5.247 5.247 4.522 0.725 RESID 59 (Q): CA 52.164 52.164 55.782 -3.618 RESID 59 (Q): CB 29.661 29.661 30.512 -0.851 RESID 59 (Q): H 9.389 9.389 8.506 0.883 RESID 60 (Q): N 130.314 130.314 117.850 12.464 RESID 60 (Q): HA 5.209 5.209 4.724 0.485 RESID 60 (Q): CA 52.021 52.021 54.300 -2.280 RESID 60 (Q): CB 29.476 29.476 33.508 -4.032 RESID 60 (Q): H 9.471 9.471 8.858 0.613 RESID 61 (K): N 131.044 131.044 123.166 7.878 RESID 61 (K): HA 5.415 5.415 5.069 0.346 RESID 61 (K): CA 53.120 53.120 56.103 -2.983 RESID 61 (K): CB 32.417 32.417 35.306 -2.889 RESID 61 (K): H 8.893 8.893 8.670 0.223 RESID 62 (R): N 125.397 125.397 123.564 1.833 RESID 62 (R): HA 5.003 5.003 4.969 0.034 RESID 62 (R): CA 51.091 51.091 53.075 -1.984 RESID 62 (R): CB 29.878 29.878 32.517 -2.639 RESID 62 (R): H 9.120 9.120 8.078 1.042 RESID 63 (P): HA 4.975 4.975 4.857 0.118 RESID 63 (P): CA 59.497 59.497 62.650 -3.153 RESID 63 (P): CB 29.884 29.884 32.254 -2.370 RESID 64 (V): N 121.305 121.305 114.660 6.645 RESID 64 (V): HA 4.024 4.024 4.550 -0.526 RESID 64 (V): CA 59.677 59.677 60.963 -1.286 RESID 64 (V): CB 30.365 30.365 35.604 -5.239 RESID 64 (V): H 7.520 7.520 8.358 -0.838 RESID 65 (S): N 123.215 123.215 114.226 8.989 RESID 65 (S): HA 4.521 4.521 4.662 -0.141 RESID 65 (S): CA 54.897 54.897 58.349 -3.451 RESID 65 (S): CB 62.564 62.564 63.616 -1.052 RESID 65 (S): H 8.080 8.080 8.602 -0.522 RESID 66 (D): N 123.802 123.802 120.865 2.937 RESID 66 (D): HA 4.429 4.429 4.696 -0.267 RESID 66 (D): CA 55.378 55.378 54.961 0.417 RESID 66 (D): CB 38.038 38.038 41.022 -2.984 RESID 66 (D): H 8.900 8.900 8.061 0.839 RESID 67 (E): N 121.943 121.943 120.678 1.265 RESID 67 (E): HA 4.189 4.189 4.078 0.111 RESID 67 (E): CA 57.440 57.440 59.404 -1.964 RESID 67 (E): CB 26.785 26.785 29.546 -2.761 RESID 67 (E): H 8.717 8.717 8.598 0.119 RESID 68 (L): N 125.458 125.458 120.261 5.197 RESID 68 (L): HA 4.343 4.343 4.365 -0.022 RESID 68 (L): CA 54.472 54.472 57.112 -2.640 RESID 68 (L): CB 39.404 39.404 41.742 -2.338 RESID 68 (L): H 7.820 7.820 7.835 -0.015 RESID 69 (K): N 123.868 123.868 120.225 3.643 RESID 69 (K): HA 4.006 4.006 4.025 -0.019 RESID 69 (K): CA 57.617 57.617 59.512 -1.895 RESID 69 (K): CB 30.037 30.037 31.815 -1.778 RESID 69 (K): H 8.690 8.690 8.489 0.201 RESID 70 (T): N 117.109 117.109 116.290 0.819 RESID 70 (T): HA 4.088 4.088 3.974 0.114 RESID 70 (T): CA 63.879 63.879 66.956 -3.077 RESID 70 (T): CB 66.383 66.383 68.581 -2.198 RESID 70 (T): H 7.935 7.935 8.124 -0.189 RESID 71 (Y): N 127.006 127.006 123.217 3.789 RESID 71 (Y): HA 4.205 4.205 4.340 -0.135 RESID 71 (Y): CA 60.225 60.225 61.738 -1.513 RESID 71 (Y): CB 36.545 36.545 38.124 -1.579 RESID 71 (Y): H 7.683 7.683 7.612 0.071 RESID 72 (I): N 125.064 125.064 120.747 4.317 RESID 72 (I): HA 3.679 3.679 3.776 -0.097 RESID 72 (I): CA 62.895 62.895 65.299 -2.404 RESID 72 (I): CB 36.276 36.276 37.911 -1.635 RESID 72 (I): H 9.083 9.083 8.419 0.664 RESID 73 (D): N 124.900 124.900 119.538 5.362 RESID 73 (D): HA 4.389 4.389 4.476 -0.087 RESID 73 (D): CA 55.038 55.038 56.553 -1.516 RESID 73 (D): CB 38.107 38.107 41.010 -2.903 RESID 73 (D): H 8.751 8.751 8.179 0.572 RESID 74 (Q): N 117.025 117.025 117.233 -0.208 RESID 74 (Q): HA 4.138 4.138 3.852 0.286 RESID 74 (Q): CA 54.810 54.810 58.269 -3.459 RESID 74 (Q): CB 27.564 27.564 29.195 -1.631 RESID 74 (Q): H 7.447 7.447 7.952 -0.505 RESID 75 (H): N 116.494 116.494 114.384 2.110 RESID 75 (H): HA 4.716 4.716 4.767 -0.051 RESID 75 (H): CA 54.066 54.066 56.346 -2.280 RESID 75 (H): CB 28.302 28.302 33.013 -4.711 RESID 75 (H): H 8.402 8.402 8.184 0.218 RESID 76 (G): N 112.564 112.564 107.019 5.545 RESID 76 (G): CA 41.896 41.896 44.539 -2.643 RESID 76 (G): H 9.091 9.091 7.929 1.162 RESID 77 (V): N 124.763 124.763 121.316 3.447 RESID 77 (V): HA 3.565 3.565 3.709 -0.144 RESID 77 (V): CA 64.951 64.951 65.665 -0.714 RESID 77 (V): CB 29.838 29.838 32.278 -2.440 RESID 77 (V): H 8.927 8.927 8.717 0.210 RESID 78 (E): N 124.388 124.388 117.515 6.873 RESID 78 (E): HA 4.148 4.148 4.074 0.074 RESID 78 (E): CA 58.316 58.316 59.367 -1.052 RESID 78 (E): CB 26.459 26.459 28.955 -2.496 RESID 78 (E): H 8.781 8.781 8.630 0.151 RESID 79 (E): N 121.887 121.887 117.851 4.036 RESID 79 (E): HA 4.188 4.188 4.224 -0.036 RESID 79 (E): CA 56.545 56.545 58.442 -1.897 RESID 79 (E): CB 27.033 27.033 29.849 -2.816 RESID 79 (E): H 9.231 9.231 7.851 1.380 RESID 80 (T): N 120.781 120.781 117.722 3.059 RESID 80 (T): HA 4.059 4.059 3.485 0.574 RESID 80 (T): CA 65.487 65.487 66.800 -1.313 RESID 80 (T): CB 64.369 64.369 68.366 -3.997 RESID 80 (T): H 7.858 7.858 8.409 -0.551 RESID 81 (Q): N 125.303 125.303 120.952 4.351 RESID 81 (Q): HA 4.044 4.044 3.898 0.146 RESID 81 (Q): CA 56.969 56.969 59.144 -2.175 RESID 81 (Q): CB 26.077 26.077 28.409 -2.332 RESID 81 (Q): H 8.765 8.765 7.662 1.103 RESID 82 (K): N 120.458 120.458 118.118 2.340 RESID 82 (K): HA 4.089 4.089 4.019 0.070 RESID 82 (K): CA 57.312 57.312 57.991 -0.679 RESID 82 (K): CB 30.154 30.154 31.931 -1.777 RESID 82 (K): H 7.521 7.521 7.961 -0.440 RESID 83 (A): N 125.234 125.234 123.043 2.191 RESID 83 (A): HA 4.217 4.217 3.800 0.417 RESID 83 (A): CA 52.442 52.442 54.687 -2.245 RESID 83 (A): CB 15.287 15.287 17.611 -2.324 RESID 83 (A): H 7.782 7.782 7.010 0.772 RESID 84 (L): N 123.348 123.348 117.632 5.716 RESID 84 (L): HA 4.058 4.058 3.983 0.075 RESID 84 (L): CA 55.499 55.499 56.648 -1.149 RESID 84 (L): CB 39.308 39.308 39.869 -0.561 RESID 84 (L): H 8.590 8.590 7.345 1.245 RESID 85 (L): N 122.872 122.872 119.923 2.949 RESID 85 (L): HA 4.170 4.170 3.881 0.289 RESID 85 (L): CA 55.396 55.396 58.041 -2.645 RESID 85 (L): CB 38.741 38.741 41.237 -2.496 RESID 85 (L): H 7.892 7.892 7.539 0.353 RESID 86 (E): N 122.713 122.713 118.356 4.357 RESID 86 (E): HA 4.085 4.085 4.147 -0.062 RESID 86 (E): CA 56.745 56.745 58.902 -2.157 RESID 86 (E): CB 26.903 26.903 29.783 -2.880 RESID 86 (E): H 8.124 8.124 8.011 0.114 RESID 87 (A): N 123.163 123.163 121.769 1.394 RESID 87 (A): HA 4.141 4.141 4.137 0.004 RESID 87 (A): CA 52.268 52.268 54.608 -2.340 RESID 87 (A): CB 15.632 15.632 19.244 -3.612 RESID 87 (A): H 7.765 7.765 7.392 0.373 RESID 88 (E): N 121.945 121.945 118.406 3.539 RESID 88 (E): HA 4.084 4.084 4.009 0.075 RESID 88 (E): CA 56.935 56.935 59.012 -2.077 RESID 88 (E): CB 28.027 28.027 29.287 -1.260 RESID 88 (E): H 7.846 7.846 8.521 -0.675 RESID 89 (E): N 117.978 117.978 117.349 0.629 RESID 89 (E): HA 4.093 4.093 4.051 0.042 RESID 89 (E): CA 55.214 55.214 58.549 -3.335 RESID 89 (E): CB 27.407 27.407 29.539 -2.132 RESID 89 (E): H 7.634 7.634 8.286 -0.652 RESID 90 (K): N 117.519 117.519 112.106 5.413 RESID 90 (K): HA 4.431 4.431 4.559 -0.128 RESID 90 (K): CA 53.018 53.018 54.990 -1.972 RESID 90 (K): CB 31.031 31.031 32.834 -1.803 RESID 90 (K): H 7.247 7.247 7.860 -0.613 RESID 91 (D): N 124.888 124.888 123.338 1.550 RESID 91 (D): HA 4.683 4.683 4.700 -0.017 RESID 91 (D): CA 51.199 51.199 53.351 -2.152 RESID 91 (D): CB 39.581 39.581 39.370 0.211 RESID 91 (D): H 7.370 7.370 7.729 -0.359 RESID 92 (K): N 129.311 129.311 121.328 7.983 RESID 92 (K): HA 4.013 4.013 3.671 0.342 RESID 92 (K): CA 57.216 57.216 59.909 -2.693 RESID 92 (K): CB 30.015 30.015 31.279 -1.264 RESID 92 (K): H 8.795 8.795 8.514 0.281 RESID 93 (S): N 118.112 118.112 114.960 3.152 RESID 93 (S): HA 4.439 4.439 4.056 0.383 RESID 93 (S): CA 58.945 58.945 61.646 -2.701 RESID 93 (S): CB 60.278 60.278 63.219 -2.941 RESID 93 (S): H 8.488 8.488 8.024 0.464 RESID 94 (I): N 128.950 128.950 120.027 8.923 RESID 94 (I): HA 3.482 3.482 3.657 -0.175 RESID 94 (I): CA 62.349 62.349 63.644 -1.295 RESID 94 (I): CB 34.753 34.753 37.430 -2.677 RESID 94 (I): H 7.722 7.722 7.842 -0.120 RESID 95 (I): N 123.598 123.598 121.853 1.745 RESID 95 (I): HA 3.595 3.595 3.597 -0.002 RESID 95 (I): CA 62.747 62.747 65.549 -2.802 RESID 95 (I): CB 35.972 35.972 37.663 -1.691 RESID 95 (I): H 8.378 8.378 7.074 1.304 RESID 96 (E): N 118.317 118.317 117.671 0.646 RESID 96 (E): HA 3.984 3.984 3.971 0.013 RESID 96 (E): CA 56.495 56.495 58.572 -2.077 RESID 96 (E): CB 27.173 27.173 28.976 -1.803 RESID 96 (E): H 7.680 7.680 8.166 -0.486 RESID 97 (A): N 124.797 124.797 120.547 4.250 RESID 97 (A): HA 3.825 3.825 3.943 -0.118 RESID 97 (A): CA 52.297 52.297 53.639 -1.342 RESID 97 (A): CB 14.989 14.989 18.219 -3.230 RESID 97 (A): H 7.383 7.383 7.385 -0.002 RESID 98 (R): N 115.469 115.469 117.838 -2.369 RESID 98 (R): HA 4.306 4.306 4.278 0.028 RESID 98 (R): CA 56.490 56.490 58.697 -2.207 RESID 98 (R): CB 28.238 28.238 30.391 -2.153 RESID 98 (R): H 8.229 8.229 8.223 0.006 RESID 99 (K): N 120.219 120.219 117.440 2.779 RESID 99 (K): HA 4.258 4.258 4.146 0.112 RESID 99 (K): CA 55.241 55.241 57.037 -1.796 RESID 99 (K): CB 30.496 30.496 32.427 -1.931 RESID 99 (K): H 7.270 7.270 7.488 -0.218 RESID 100 (L): N 123.800 123.800 122.071 1.729 RESID 100 (L): HA 4.341 4.341 4.299 0.042 RESID 100 (L): CA 52.079 52.079 54.415 -2.336 RESID 100 (L): CB 39.131 39.131 42.453 -3.322 RESID 100 (L): H 7.837 7.837 7.709 0.128 RESID 101 (A): N 130.512 130.512 126.167 4.345 RESID 101 (A): HA 4.376 4.376 4.364 0.012 RESID 101 (A): CA 50.404 50.404 52.971 -2.567 RESID 101 (A): CB 15.796 15.796 18.440 -2.644 RESID 101 (A): H 8.213 8.213 8.823 -0.610 RESID 102 (G): N 110.659 110.659 106.203 4.456 RESID 102 (G): CA 43.893 43.893 45.303 -1.410 RESID 102 (G): H 8.738 8.738 7.388 1.350 RESID 103 (F): N 123.097 123.097 121.926 1.171 RESID 103 (F): HA 5.220 5.220 5.122 0.098 RESID 103 (F): CA 53.768 53.768 56.842 -3.074 RESID 103 (F): CB 40.574 40.574 42.341 -1.767 RESID 103 (F): H 7.514 7.514 7.475 0.039 RESID 104 (K): N 130.652 130.652 125.221 5.431 RESID 104 (K): HA 4.120 4.120 4.449 -0.329 RESID 104 (K): CA 52.979 52.979 54.397 -1.418 RESID 104 (K): CB 34.237 34.237 37.160 -2.923 RESID 104 (K): H 7.473 7.473 8.219 -0.746 RESID 105 (L): N 127.372 127.372 121.504 5.868 RESID 105 (L): HA 4.996 4.996 4.757 0.239 RESID 105 (L): CA 51.736 51.736 54.165 -2.429 RESID 105 (L): CB 43.964 43.964 45.304 -1.340 RESID 105 (L): H 8.393 8.393 8.119 0.274 RESID 106 (E): N 129.358 129.358 125.917 3.441 RESID 106 (E): HA 4.844 4.844 4.614 0.230 RESID 106 (E): CA 52.790 52.790 55.224 -2.434 RESID 106 (E): CB 31.628 31.628 33.050 -1.422 RESID 106 (E): H 8.849 8.849 8.727 0.122 RESID 107 (T): N 131.118 131.118 118.488 12.630 RESID 107 (T): HA 5.110 5.110 4.512 0.598 RESID 107 (T): CA 59.832 59.832 61.610 -1.778 RESID 107 (T): CB 66.671 66.671 69.725 -3.054 RESID 107 (T): H 9.433 9.433 8.289 1.144 RESID 108 (K): N 129.114 129.114 122.835 6.279 RESID 108 (K): HA 4.824 4.824 4.552 0.272 RESID 108 (K): CA 52.194 52.194 55.041 -2.847 RESID 108 (K): CB 34.388 34.388 34.839 -0.451 RESID 108 (K): H 9.410 9.410 8.863 0.547 RESID 109 (L): N 129.323 129.323 127.233 2.090 RESID 109 (L): HA 4.704 4.704 4.274 0.430 RESID 109 (L): CA 52.108 52.108 54.590 -2.482 RESID 109 (L): CB 39.655 39.655 42.136 -2.481 RESID 109 (L): H 8.862 8.862 8.569 0.293 RESID 110 (L): N 129.123 129.123 124.794 4.329 RESID 110 (L): HA 4.223 4.223 4.660 -0.437 RESID 110 (L): CA 53.782 53.782 55.370 -1.588 RESID 110 (L): CB 40.661 40.661 42.920 -2.259 RESID 110 (L): H 8.373 8.373 8.544 -0.171 RESID 111 (S): N 114.587 114.587 111.943 2.644 RESID 111 (S): HA 4.557 4.557 4.541 0.016 RESID 111 (S): CA 53.889 53.889 58.111 -4.222 RESID 111 (S): CB 61.830 61.830 65.555 -3.725 RESID 111 (S): H 8.400 8.400 7.436 0.964 RESID 112 (A): N 118.269 118.269 123.435 -5.166 RESID 112 (A): HA 4.309 4.309 4.412 -0.103 RESID 112 (A): CA 51.214 51.214 54.283 -3.069 RESID 112 (A): CB 16.588 16.588 18.596 -2.007 RESID 112 (A): H 8.556 8.556 8.624 -0.068 RESID 113 (T): N 102.878 102.878 109.795 -6.917 RESID 113 (T): HA 4.662 4.662 4.489 0.173 RESID 113 (T): CA 58.689 58.689 62.175 -3.486 RESID 113 (T): CB 67.905 67.905 70.320 -2.415 RESID 113 (T): H 8.065 8.065 7.220 0.845 RESID 114 (E): N 126.514 126.514 121.390 5.124 RESID 114 (E): HA 5.014 5.014 5.149 -0.135 RESID 114 (E): CA 54.007 54.007 56.031 -2.024 RESID 114 (E): CB 32.913 32.913 33.929 -1.016 RESID 114 (E): H 7.357 7.357 7.745 -0.388 RESID 115 (L): N 128.058 128.058 121.878 6.180 RESID 115 (L): HA 4.922 4.922 4.924 -0.002 RESID 115 (L): CA 51.324 51.324 52.785 -1.462 RESID 115 (L): CB 44.139 44.139 45.587 -1.448 RESID 115 (L): H 8.930 8.930 8.549 0.381 RESID 116 (Q): N 126.540 126.540 118.993 7.547 RESID 116 (Q): HA 5.715 5.715 5.086 0.629 RESID 116 (Q): CA 51.700 51.700 54.236 -2.536 RESID 116 (Q): CB 32.292 32.292 33.455 -1.163 RESID 116 (Q): H 9.221 9.221 8.998 0.223 RESID 117 (T): N 125.213 125.213 119.895 5.318 RESID 117 (T): HA 5.353 5.353 5.092 0.261 RESID 117 (T): CA 58.926 58.926 60.778 -1.852 RESID 117 (T): CB 68.948 68.948 72.540 -3.592 RESID 117 (T): H 9.030 9.030 8.855 0.175 RESID 118 (T): N 127.799 127.799 116.801 10.998 RESID 118 (T): HA 5.527 5.527 4.985 0.542 RESID 118 (T): CA 59.201 59.201 61.643 -2.442 RESID 118 (T): CB 67.721 67.721 71.990 -4.269 RESID 118 (T): H 9.459 9.459 8.176 1.283 RESID 119 (T): N 129.258 129.258 120.500 8.758 RESID 119 (T): HA 4.885 4.885 4.659 0.226 RESID 119 (T): CA 58.463 58.463 61.567 -3.104 RESID 119 (T): CB 67.459 67.459 70.245 -2.786 RESID 119 (T): H 9.147 9.147 9.033 0.114 RESID 120 (S): N 123.389 123.389 120.634 2.755 RESID 120 (S): HA 5.328 5.328 5.024 0.304 RESID 120 (S): CA 54.386 54.386 56.663 -2.277 RESID 120 (S): CB 63.031 63.031 64.415 -1.384 RESID 120 (S): H 8.786 8.786 8.494 0.292 RESID 121 (F): N 121.245 121.245 126.947 -5.702 RESID 121 (F): HA 5.112 5.112 4.793 0.319 RESID 121 (F): CA 53.192 53.192 56.452 -3.260 RESID 121 (F): CB 40.265 40.265 41.374 -1.109 RESID 121 (F): H 8.831 8.831 9.477 -0.646 RESID 122 (D): N 124.765 124.765 126.060 -1.295 RESID 122 (D): HA 4.840 4.840 5.068 -0.228 RESID 122 (D): CA 49.837 49.837 52.827 -2.990 RESID 122 (D): CB 38.485 38.485 40.458 -1.973 RESID 122 (D): H 8.819 8.819 8.811 0.008 RESID 123 (F): N 124.303 124.303 122.746 1.557 RESID 123 (F): HA 4.674 4.674 4.277 0.397 RESID 123 (F): CA 57.798 57.798 60.706 -2.908 RESID 123 (F): CB 35.540 35.540 38.747 -3.207 RESID 123 (F): H 8.262 8.262 8.175 0.087 RESID 124 (Q): N 120.792 120.792 116.737 4.055 RESID 124 (Q): HA 4.434 4.434 4.203 0.231 RESID 124 (Q): CA 56.083 56.083 58.139 -2.056 RESID 124 (Q): CB 27.129 27.129 29.026 -1.897 RESID 124 (Q): H 8.954 8.954 8.276 0.678 RESID 125 (V): N 114.091 114.091 109.929 4.162 RESID 125 (V): HA 4.409 4.409 4.357 0.052 RESID 125 (V): CA 59.298 59.298 61.728 -2.430 RESID 125 (V): CB 32.572 32.572 33.721 -1.149 RESID 125 (V): H 7.026 7.026 7.730 -0.704 RESID 126 (L): N 125.158 125.158 124.106 1.052 RESID 126 (L): HA 4.475 4.475 4.337 0.138 RESID 126 (L): CA 53.175 53.175 55.325 -2.150 RESID 126 (L): CB 42.054 42.054 42.756 -0.702 RESID 126 (L): H 8.106 8.106 7.792 0.314 RESID 127 (D): N 130.026 130.026 129.799 0.227 RESID 127 (D): HA 4.841 4.841 4.723 0.118 RESID 127 (D): CA 50.198 50.198 53.433 -3.235 RESID 127 (D): CB 37.689 37.689 39.672 -1.982 RESID 127 (D): H 9.129 9.129 8.856 0.273 RESID 128 (V): N 128.833 128.833 123.810 5.023 RESID 128 (V): HA 3.524 3.524 3.619 -0.095 RESID 128 (V): CA 63.668 63.668 66.464 -2.796 RESID 128 (V): CB 29.495 29.495 31.465 -1.970 RESID 128 (V): H 8.288 8.288 8.037 0.251 RESID 129 (K): N 123.914 123.914 119.721 4.193 RESID 129 (K): HA 4.043 4.043 3.977 0.066 RESID 129 (K): CA 56.789 56.789 59.097 -2.308 RESID 129 (K): CB 28.937 28.937 31.790 -2.853 RESID 129 (K): H 8.226 8.226 8.303 -0.077 RESID 130 (K): N 121.888 121.888 117.345 4.543 RESID 130 (K): HA 4.085 4.085 4.202 -0.117 RESID 130 (K): CA 56.146 56.146 58.192 -2.046 RESID 130 (K): CB 30.340 30.340 32.987 -2.647 RESID 130 (K): H 7.590 7.590 7.804 -0.214 RESID 131 (A): N 123.088 123.088 123.837 -0.749 RESID 131 (A): HA 3.927 3.927 3.985 -0.058 RESID 131 (A): CA 52.402 52.402 55.191 -2.789 RESID 131 (A): CB 16.447 16.447 18.550 -2.103 RESID 131 (A): H 8.506 8.506 8.457 0.049 RESID 132 (S): N 110.456 110.456 111.090 -0.634 RESID 132 (S): HA 4.117 4.117 4.165 -0.048 RESID 132 (S): CA 58.289 58.289 60.647 -2.358 RESID 132 (S): CB 61.034 61.034 63.276 -2.242 RESID 132 (S): H 7.986 7.986 8.218 -0.232 RESID 133 (Q): N 119.034 119.034 117.371 1.663 RESID 133 (Q): HA 4.402 4.402 4.678 -0.276 RESID 133 (Q): CA 52.525 52.525 54.916 -2.391 RESID 133 (Q): CB 27.234 27.234 28.859 -1.625 RESID 133 (Q): H 7.233 7.233 7.480 -0.247 RESID 134 (L): N 123.291 123.291 121.286 2.005 RESID 134 (L): HA 4.393 4.393 4.532 -0.139 RESID 134 (L): CA 52.316 52.316 54.318 -2.002 RESID 134 (L): CB 38.847 38.847 41.687 -2.840 RESID 134 (L): H 7.411 7.411 7.974 -0.563 RESID 135 (E): N 128.446 128.446 119.603 8.843 RESID 135 (E): HA 3.946 3.946 3.779 0.167 RESID 135 (E): CA 57.384 57.384 59.253 -1.869 RESID 135 (E): CB 27.296 27.296 28.161 -0.865 RESID 135 (E): H 8.986 8.986 8.681 0.305 RESID 136 (H): N 117.593 117.593 120.216 -2.623 RESID 136 (H): HA 4.383 4.383 4.310 0.073 RESID 136 (H): CA 56.685 56.685 59.300 -2.615 RESID 136 (H): CB 28.413 28.413 29.865 -1.452 RESID 136 (H): H 9.226 9.226 8.335 0.891 RESID 137 (L): N 115.463 115.463 115.384 0.079 RESID 137 (L): HA 4.507 4.507 4.425 0.082 RESID 137 (L): CA 51.948 51.948 55.780 -3.832 RESID 137 (L): CB 39.807 39.807 41.028 -1.221 RESID 137 (L): H 7.090 7.090 8.427 -1.337 RESID 138 (K): N 124.686 124.686 120.189 4.497 RESID 138 (K): HA 4.169 4.169 4.251 -0.082 RESID 138 (K): CA 57.158 57.158 59.072 -1.914 RESID 138 (K): CB 30.088 30.088 32.547 -2.459 RESID 138 (K): H 7.698 7.698 8.133 -0.435 RESID 139 (N): N 118.077 118.077 113.471 4.606 RESID 139 (N): HA 4.673 4.673 4.604 0.069 RESID 139 (N): CA 51.782 51.782 53.310 -1.528 RESID 139 (N): CB 35.817 35.817 38.385 -2.568 RESID 139 (N): H 8.485 8.485 8.223 0.262 RESID 140 (I): N 120.880 120.880 120.708 0.172 RESID 140 (I): HA 4.030 4.030 4.129 -0.099 RESID 140 (I): CA 59.566 59.566 61.540 -1.974 RESID 140 (I): CB 35.774 35.774 38.345 -2.571 RESID 140 (I): H 7.549 7.549 7.449 0.100 RESID 141 (G): N 110.676 110.676 114.788 -4.112 RESID 141 (G): CA 44.664 44.664 45.810 -1.146 RESID 141 (G): H 7.663 7.663 8.785 -1.122 RESID 142 (L): N 123.857 123.857 121.214 2.643 RESID 142 (L): HA 3.693 3.693 3.824 -0.131 RESID 142 (L): CA 55.193 55.193 57.008 -1.815 RESID 142 (L): CB 40.609 40.609 41.944 -1.335 RESID 142 (L): H 8.496 8.496 7.531 0.965 RESID 143 (E): N 118.407 118.407 118.720 -0.313 RESID 143 (E): HA 3.786 3.786 4.032 -0.246 RESID 143 (E): CA 57.222 57.222 58.983 -1.761 RESID 143 (E): CB 26.513 26.513 29.153 -2.640 RESID 143 (E): H 8.672 8.672 8.419 0.253 RESID 144 (N): N 118.477 118.477 117.344 1.133 RESID 144 (N): HA 4.442 4.442 4.567 -0.125 RESID 144 (N): CA 52.712 52.712 54.950 -2.238 RESID 144 (N): CB 35.955 35.955 38.359 -2.404 RESID 144 (N): H 7.656 7.656 7.718 -0.062 RESID 145 (L): N 125.354 125.354 122.664 2.690 RESID 145 (L): HA 3.797 3.797 3.478 0.319 RESID 145 (L): CA 56.323 56.323 57.882 -1.559 RESID 145 (L): CB 39.573 39.573 41.974 -2.401 RESID 145 (L): H 7.758 7.758 7.904 -0.146 RESID 146 (L): N 116.372 116.372 116.433 -0.061 RESID 146 (L): HA 3.876 3.876 3.855 0.021 RESID 146 (L): CA 53.243 53.243 55.571 -2.328 RESID 146 (L): CB 38.897 38.897 40.798 -1.901 RESID 146 (L): H 7.242 7.242 7.448 -0.206 RESID 147 (K): N 120.054 120.054 118.084 1.970 RESID 147 (K): HA 4.312 4.312 4.475 -0.163 RESID 147 (K): CA 54.623 54.623 54.973 -0.350 RESID 147 (K): CB 30.260 30.260 31.991 -1.731 RESID 147 (K): H 7.185 7.185 7.518 -0.333 RESID 148 (N): N 119.498 119.498 116.779 2.719 RESID 148 (N): HA 4.962 4.962 4.830 0.132 RESID 148 (N): CA 49.774 49.774 52.304 -2.530 RESID 148 (N): CB 39.486 39.486 40.247 -0.761 RESID 148 (N): H 7.698 7.698 7.465 0.233 RESID 149 (E): N 122.834 122.834 118.238 4.596 RESID 149 (E): HA 4.601 4.601 4.473 0.128 RESID 149 (E): CA 52.219 52.219 54.939 -2.720 RESID 149 (E): CB 26.810 26.810 29.555 -2.745 RESID 149 (E): H 8.767 8.767 8.649 0.118 RESID 150 (P): HA 3.608 3.608 2.827 0.781 RESID 150 (P): CA 63.242 63.242 64.128 -0.886 RESID 150 (P): CB 28.095 28.095 31.093 -2.998 RESID 151 (S): N 112.839 112.839 109.575 3.264 RESID 151 (S): HA 3.835 3.835 4.193 -0.358 RESID 151 (S): CA 59.270 59.270 59.250 0.020 RESID 151 (S): CB 59.451 59.451 63.564 -4.113 RESID 151 (S): H 8.519 8.519 7.896 0.623 RESID 152 (K): N 126.710 126.710 123.204 3.506 RESID 152 (K): HA 4.248 4.248 4.148 0.100 RESID 152 (K): CA 55.765 55.765 58.890 -3.125 RESID 152 (K): CB 30.257 30.257 31.920 -1.663 RESID 152 (K): H 7.006 7.006 8.278 -1.272 RESID 153 (Y): N 123.239 123.239 114.874 8.365 RESID 153 (Y): HA 4.258 4.258 4.661 -0.403 RESID 153 (Y): CA 59.309 59.309 56.953 2.356 RESID 153 (Y): CB 36.334 36.334 37.625 -1.291 RESID 153 (Y): H 8.058 8.058 8.164 -0.106 RESID 154 (I): N 120.253 120.253 122.312 -2.059 RESID 154 (I): HA 3.373 3.373 3.076 0.297 RESID 154 (I): CA 63.114 63.114 65.430 -2.316 RESID 154 (I): CB 35.948 35.948 37.323 -1.375 RESID 154 (I): H 8.193 8.193 7.259 0.934 RESID 155 (S): N 117.178 117.178 114.554 2.624 RESID 155 (S): HA 4.091 4.091 4.015 0.076 RESID 155 (S): CA 59.961 59.961 61.579 -1.618 RESID 155 (S): CB 60.148 60.148 62.741 -2.593 RESID 155 (S): H 8.020 8.020 7.891 0.129 RESID 156 (D): N 125.479 125.479 120.455 5.024 RESID 156 (D): HA 4.427 4.427 4.531 -0.104 RESID 156 (D): CA 54.760 54.760 56.254 -1.494 RESID 156 (D): CB 37.873 37.873 40.901 -3.027 RESID 156 (D): H 8.638 8.638 7.769 0.869 RESID 157 (R): N 121.542 121.542 120.105 1.437 RESID 157 (R): HA 4.111 4.111 3.995 0.116 RESID 157 (R): CA 55.928 55.928 58.333 -2.405 RESID 157 (R): CB 27.816 27.816 29.613 -1.798 RESID 157 (R): H 7.888 7.888 7.596 0.292 RESID 158 (L): N 124.257 124.257 119.288 4.969 RESID 158 (L): HA 4.271 4.271 4.241 0.030 RESID 158 (L): CA 55.213 55.213 57.788 -2.575 RESID 158 (L): CB 38.945 38.945 40.643 -1.698 RESID 158 (L): H 8.442 8.442 7.658 0.784 RESID 159 (A): N 124.146 124.146 120.265 3.881 RESID 159 (A): HA 4.332 4.332 4.043 0.289 RESID 159 (A): CA 51.432 51.432 54.277 -2.845 RESID 159 (A): CB 15.907 15.907 18.576 -2.668 RESID 159 (A): H 8.086 8.086 7.743 0.343 RESID 160 (N): N 118.093 118.093 116.297 1.796 RESID 160 (N): HA 4.992 4.992 4.560 0.432 RESID 160 (N): CA 50.577 50.577 54.107 -3.530 RESID 160 (N): CB 37.733 37.733 39.108 -1.375 RESID 160 (N): H 7.445 7.445 7.896 -0.451 RESID 161 (G): N 108.365 108.365 105.592 2.773 RESID 161 (G): CA 43.646 43.646 44.915 -1.269 RESID 161 (G): H 7.743 7.743 7.838 -0.095 RESID 162 (A): N 123.928 123.928 122.356 1.572 RESID 162 (A): HA 4.873 4.873 5.136 -0.263 RESID 162 (A): CA 49.526 49.526 50.818 -1.292 RESID 162 (A): CB 18.060 18.060 22.023 -3.963 RESID 162 (A): H 8.035 8.035 7.748 0.287 RESID 163 (T): N 113.286 113.286 110.885 2.401 RESID 163 (T): HA 4.703 4.703 4.669 0.034 RESID 163 (T): CA 57.791 57.791 60.146 -2.355 RESID 163 (T): CB 68.974 68.974 71.371 -2.397 RESID 163 (T): H 8.451 8.451 8.407 0.044 RESID 164 (E): N 125.905 125.905 119.625 6.280 RESID 164 (E): HA 5.060 5.060 4.894 0.166 RESID 164 (E): CA 53.585 53.585 55.382 -1.797 RESID 164 (E): CB 29.211 29.211 31.265 -2.054 RESID 164 (E): H 8.716 8.716 8.486 0.230 N HA C CA CB H RESID 3 (A): 5.048 -0.303 ----- -1.336 -4.502 -0.325 RESID 4 (T): 2.213 -0.397 ----- -3.093 -1.671 -0.307 RESID 5 (K): 5.728 -0.285 ----- -1.730 -4.065 -0.184 RESID 6 (T): 4.353 -0.174 ----- -2.454 -2.182 0.118 RESID 7 (E): 3.779 -0.543 ----- -1.284 -4.601 -0.134 RESID 8 (K): 4.324 ----- ----- -1.573 -3.028 0.086 RESID 9 (D): 3.984 -0.701 ----- -1.539 -4.261 -0.336 RESID 10 (T): 0.243 -0.195 ----- -2.560 -2.640 -0.438 RESID 11 (L): 0.351 0.009 ----- -2.690 -2.917 -0.327 RESID 12 (Q): 3.512 -0.481 ----- -1.352 -4.672 -0.537 RESID 13 (S): 4.194 -0.907 ----- -1.121 -4.320 -0.649 RESID 14 (A): 5.359 -0.117 ----- -1.987 -3.111 -0.044 RESID 15 (L): 6.060 -0.578 ----- -2.554 -3.458 -0.694 RESID 16 (P): ----- -0.127 ----- -2.361 -2.929 ----- RESID 17 (V): 4.966 -0.211 ----- -1.216 -3.491 0.021 RESID 18 (I): 3.489 -0.125 ----- -3.300 -1.320 -0.078 RESID 19 (E): 2.726 -0.319 ----- -1.355 -3.152 -0.417 RESID 20 (N): 3.833 -0.511 ----- -1.480 -4.231 -0.458 RESID 21 (A): 3.908 0.038 ----- -2.014 -2.526 -0.167 RESID 22 (E): 1.622 -0.192 ----- -1.972 -2.565 -0.134 RESID 23 (K): 1.414 -0.270 ----- -1.695 -4.096 -0.282 RESID 24 (N): 0.163 0.076 ----- -2.155 -4.311 0.127 RESID 25 (T): 1.225 0.141 ----- -3.097 -0.553 -0.596 RESID 26 (V): -0.616 0.237 ----- -3.262 -2.483 -0.237 RESID 27 (V): 5.369 -0.357 ----- -1.841 -3.699 0.039 RESID 28 (T): 5.585 0.893 ----- -2.292 -1.486 -0.220 RESID 29 (K): 1.526 0.221 ----- -3.783 -1.606 0.748 RESID 30 (T): 3.817 0.124 ----- -2.005 -4.139 0.675 RESID 31 (L): 4.969 0.121 ----- -2.649 -1.219 0.406 RESID 32 (V): 4.605 0.215 ----- -1.912 -2.104 0.540 RESID 33 (L): 4.091 0.132 ----- -0.805 -3.549 0.769 RESID 34 (P): ----- -0.034 ----- -1.818 -2.721 ----- RESID 35 (K): 8.026 0.077 ----- -1.820 -2.197 0.363 RESID 36 (S): 8.495 0.142 ----- -1.726 -3.396 0.833 RESID 37 (D): 5.907 -0.128 ----- -1.011 -3.107 0.425 RESID 38 (D): 0.940 -0.212 ----- -2.119 -2.770 0.240 RESID 39 (G): 1.081 ----- ----- -3.218 ----- 0.269 RESID 40 (S): 1.296 0.439 ----- -2.797 -0.537 0.516 RESID 41 (Q): -4.471 0.351 ----- -1.672 -2.477 -0.131 RESID 42 (Q): 9.084 0.915 ----- -1.546 -1.525 0.574 RESID 43 (T): 8.188 0.170 ----- -1.862 -3.272 0.770 RESID 44 (Q): 5.703 0.870 ----- -3.761 -3.929 1.116 RESID 45 (T): 3.658 0.173 ----- -1.169 -2.824 0.636 RESID 46 (I): 9.382 0.412 ----- -2.509 0.382 0.562 RESID 47 (T): 0.337 1.163 ----- -4.361 -1.587 0.352 RESID 48 (Y): 3.517 0.186 ----- -2.115 -2.130 1.486 RESID 49 (K): 4.941 0.101 ----- -2.777 -1.473 -0.203 RESID 50 (D): 9.404 -0.453 ----- -0.584 -6.066 1.093 RESID 51 (K): 7.521 -0.040 ----- -2.373 -4.031 0.162 RESID 52 (T): 6.419 0.185 ----- -1.870 -2.439 0.937 RESID 53 (F): 4.767 -0.239 ----- -0.576 0.765 0.610 RESID 54 (L): -0.738 0.738 ----- -2.964 -2.241 1.142 RESID 55 (S): 7.448 -0.193 ----- -1.657 -3.652 1.003 RESID 56 (L): 2.344 0.349 ----- -2.844 -0.683 -0.546 RESID 57 (A): 0.740 0.105 ----- -2.365 -1.935 0.904 RESID 58 (I): -0.393 0.476 ----- -3.880 -0.202 1.140 RESID 59 (Q): 3.799 0.725 ----- -3.618 -0.851 0.883 RESID 60 (Q): 12.464 0.485 ----- -2.280 -4.032 0.613 RESID 61 (K): 7.878 0.346 ----- -2.983 -2.889 0.223 RESID 62 (R): 1.833 0.034 ----- -1.984 -2.639 1.042 RESID 63 (P): ----- 0.118 ----- -3.153 -2.370 ----- RESID 64 (V): 6.645 -0.526 ----- -1.286 -5.239 -0.838 RESID 65 (S): 8.989 -0.141 ----- -3.451 -1.052 -0.522 RESID 66 (D): 2.937 -0.267 ----- 0.417 -2.984 0.839 RESID 67 (E): 1.265 0.111 ----- -1.964 -2.761 0.119 RESID 68 (L): 5.197 -0.022 ----- -2.640 -2.338 -0.015 RESID 69 (K): 3.643 -0.019 ----- -1.895 -1.778 0.201 RESID 70 (T): 0.819 0.114 ----- -3.077 -2.198 -0.189 RESID 71 (Y): 3.789 -0.135 ----- -1.513 -1.579 0.071 RESID 72 (I): 4.317 -0.097 ----- -2.404 -1.635 0.664 RESID 73 (D): 5.362 -0.087 ----- -1.516 -2.903 0.572 RESID 74 (Q): -0.208 0.286 ----- -3.459 -1.631 -0.505 RESID 75 (H): 2.110 -0.051 ----- -2.280 -4.711 0.218 RESID 76 (G): 5.545 ----- ----- -2.643 ----- 1.162 RESID 77 (V): 3.447 -0.144 ----- -0.714 -2.440 0.210 RESID 78 (E): 6.873 0.074 ----- -1.052 -2.496 0.151 RESID 79 (E): 4.036 -0.036 ----- -1.897 -2.816 1.380 RESID 80 (T): 3.059 0.574 ----- -1.313 -3.997 -0.551 RESID 81 (Q): 4.351 0.146 ----- -2.175 -2.332 1.103 RESID 82 (K): 2.340 0.070 ----- -0.679 -1.777 -0.440 RESID 83 (A): 2.191 0.417 ----- -2.245 -2.324 0.772 RESID 84 (L): 5.716 0.075 ----- -1.149 -0.561 1.245 RESID 85 (L): 2.949 0.289 ----- -2.645 -2.496 0.353 RESID 86 (E): 4.357 -0.062 ----- -2.157 -2.880 0.114 RESID 87 (A): 1.394 0.004 ----- -2.340 -3.612 0.373 RESID 88 (E): 3.539 0.075 ----- -2.077 -1.260 -0.675 RESID 89 (E): 0.629 0.042 ----- -3.335 -2.132 -0.652 RESID 90 (K): 5.413 -0.128 ----- -1.972 -1.803 -0.613 RESID 91 (D): 1.550 -0.017 ----- -2.152 0.211 -0.359 RESID 92 (K): 7.983 0.342 ----- -2.693 -1.264 0.281 RESID 93 (S): 3.152 0.383 ----- -2.701 -2.941 0.464 RESID 94 (I): 8.923 -0.175 ----- -1.295 -2.677 -0.120 RESID 95 (I): 1.745 -0.002 ----- -2.802 -1.691 1.304 RESID 96 (E): 0.646 0.013 ----- -2.077 -1.803 -0.486 RESID 97 (A): 4.250 -0.118 ----- -1.342 -3.230 -0.002 RESID 98 (R): -2.369 0.028 ----- -2.207 -2.153 0.006 RESID 99 (K): 2.779 0.112 ----- -1.796 -1.931 -0.218 RESID 100 (L): 1.729 0.042 ----- -2.336 -3.322 0.128 RESID 101 (A): 4.345 0.012 ----- -2.567 -2.644 -0.610 RESID 102 (G): 4.456 ----- ----- -1.410 ----- 1.350 RESID 103 (F): 1.171 0.098 ----- -3.074 -1.767 0.039 RESID 104 (K): 5.431 -0.329 ----- -1.418 -2.923 -0.746 RESID 105 (L): 5.868 0.239 ----- -2.429 -1.340 0.274 RESID 106 (E): 3.441 0.230 ----- -2.434 -1.422 0.122 RESID 107 (T): 12.630 0.598 ----- -1.778 -3.054 1.144 RESID 108 (K): 6.279 0.272 ----- -2.847 -0.451 0.547 RESID 109 (L): 2.090 0.430 ----- -2.482 -2.481 0.293 RESID 110 (L): 4.329 -0.437 ----- -1.588 -2.259 -0.171 RESID 111 (S): 2.644 0.016 ----- -4.222 -3.725 0.964 RESID 112 (A): -5.166 -0.103 ----- -3.069 -2.007 -0.068 RESID 113 (T): -6.917 0.173 ----- -3.486 -2.415 0.845 RESID 114 (E): 5.124 -0.135 ----- -2.024 -1.016 -0.388 RESID 115 (L): 6.180 -0.002 ----- -1.462 -1.448 0.381 RESID 116 (Q): 7.547 0.629 ----- -2.536 -1.163 0.223 RESID 117 (T): 5.318 0.261 ----- -1.852 -3.592 0.175 RESID 118 (T): 10.998 0.542 ----- -2.442 -4.269 1.283 RESID 119 (T): 8.758 0.226 ----- -3.104 -2.786 0.114 RESID 120 (S): 2.755 0.304 ----- -2.277 -1.384 0.292 RESID 121 (F): -5.702 0.319 ----- -3.260 -1.109 -0.646 RESID 122 (D): -1.295 -0.228 ----- -2.990 -1.973 0.008 RESID 123 (F): 1.557 0.397 ----- -2.908 -3.207 0.087 RESID 124 (Q): 4.055 0.231 ----- -2.056 -1.897 0.678 RESID 125 (V): 4.162 0.052 ----- -2.430 -1.149 -0.704 RESID 126 (L): 1.052 0.138 ----- -2.150 -0.702 0.314 RESID 127 (D): 0.227 0.118 ----- -3.235 -1.982 0.273 RESID 128 (V): 5.023 -0.095 ----- -2.796 -1.970 0.251 RESID 129 (K): 4.193 0.066 ----- -2.308 -2.853 -0.077 RESID 130 (K): 4.543 -0.117 ----- -2.046 -2.647 -0.214 RESID 131 (A): -0.749 -0.058 ----- -2.789 -2.103 0.049 RESID 132 (S): -0.634 -0.048 ----- -2.358 -2.242 -0.232 RESID 133 (Q): 1.663 -0.276 ----- -2.391 -1.625 -0.247 RESID 134 (L): 2.005 -0.139 ----- -2.002 -2.840 -0.563 RESID 135 (E): 8.843 0.167 ----- -1.869 -0.865 0.305 RESID 136 (H): -2.623 0.073 ----- -2.615 -1.452 0.891 RESID 137 (L): 0.079 0.082 ----- -3.832 -1.221 -1.337 RESID 138 (K): 4.497 -0.082 ----- -1.914 -2.459 -0.435 RESID 139 (N): 4.606 0.069 ----- -1.528 -2.568 0.262 RESID 140 (I): 0.172 -0.099 ----- -1.974 -2.571 0.100 RESID 141 (G): -4.112 ----- ----- -1.146 ----- -1.122 RESID 142 (L): 2.643 -0.131 ----- -1.815 -1.335 0.965 RESID 143 (E): -0.313 -0.246 ----- -1.761 -2.640 0.253 RESID 144 (N): 1.133 -0.125 ----- -2.238 -2.404 -0.062 RESID 145 (L): 2.690 0.319 ----- -1.559 -2.401 -0.146 RESID 146 (L): -0.061 0.021 ----- -2.328 -1.901 -0.206 RESID 147 (K): 1.970 -0.163 ----- -0.350 -1.731 -0.333 RESID 148 (N): 2.719 0.132 ----- -2.530 -0.761 0.233 RESID 149 (E): 4.596 0.128 ----- -2.720 -2.745 0.118 RESID 150 (P): ----- 0.781 ----- -0.886 -2.998 ----- RESID 151 (S): 3.264 -0.358 ----- 0.020 -4.113 0.623 RESID 152 (K): 3.506 0.100 ----- -3.125 -1.663 -1.272 RESID 153 (Y): 8.365 -0.403 ----- 2.356 -1.291 -0.106 RESID 154 (I): -2.059 0.297 ----- -2.316 -1.375 0.934 RESID 155 (S): 2.624 0.076 ----- -1.618 -2.593 0.129 RESID 156 (D): 5.024 -0.104 ----- -1.494 -3.027 0.869 RESID 157 (R): 1.437 0.116 ----- -2.405 -1.798 0.292 RESID 158 (L): 4.969 0.030 ----- -2.575 -1.698 0.784 RESID 159 (A): 3.881 0.289 ----- -2.845 -2.668 0.343 RESID 160 (N): 1.796 0.432 ----- -3.530 -1.375 -0.451 RESID 161 (G): 2.773 ----- ----- -1.269 ----- -0.095 RESID 162 (A): 1.572 -0.263 ----- -1.292 -3.963 0.287 RESID 163 (T): 2.401 0.034 ----- -2.355 -2.397 0.044 RESID 164 (E): 6.280 0.166 ----- -1.797 -2.054 0.230 DATA CS_STAT_INFO N RMS: 4.701 ppm Count: 158 Average Difference: -3.434 +/- 3.221 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 157 Average Difference: -0.052 +/- 0.316 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: 2.326 ppm Count: 163 Average Difference: 2.154 +/- 0.881 ppm DATA CS_STAT_INFO CB RMS: 2.656 ppm Count: 158 Average Difference: 2.404 +/- 1.131 ppm DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 158 Average Difference: -0.169 +/- 0.572 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.675 4.675 4.622 0.053 RESID 2 (P): CA 60.808 60.808 62.954 -2.146 RESID 2 (P): CB 30.070 30.070 32.680 -2.610 RESID 3 (A): N 126.741 126.741 124.958 1.783 RESID 3 (A): HA 4.494 4.494 4.641 -0.147 RESID 3 (A): CA 50.202 50.202 51.828 -1.626 RESID 3 (A): CB 16.818 16.818 20.566 -3.748 RESID 3 (A): H 8.440 8.440 8.400 0.040 RESID 4 (T): N 116.015 116.015 114.319 1.696 RESID 4 (T): HA 4.393 4.393 4.628 -0.235 RESID 4 (T): CA 59.148 59.148 61.938 -2.790 RESID 4 (T): CB 67.580 67.580 70.028 -2.448 RESID 4 (T): H 8.050 8.050 8.427 -0.377 RESID 5 (K): N 126.350 126.350 122.193 4.157 RESID 5 (K): HA 4.505 4.505 4.684 -0.179 RESID 5 (K): CA 53.917 53.917 55.758 -1.841 RESID 5 (K): CB 30.684 30.684 33.806 -3.122 RESID 5 (K): H 8.332 8.332 8.304 0.028 RESID 6 (T): N 118.124 118.124 113.821 4.303 RESID 6 (T): HA 4.440 4.440 4.489 -0.049 RESID 6 (T): CA 59.282 59.282 61.672 -2.390 RESID 6 (T): CB 67.685 67.685 69.841 -2.156 RESID 6 (T): H 8.283 8.283 8.586 -0.303 RESID 7 (E): N 125.934 125.934 125.087 0.847 RESID 7 (E): HA 4.344 4.344 4.826 -0.482 RESID 7 (E): CA 54.181 54.181 55.512 -1.331 RESID 7 (E): CB 27.816 27.816 32.894 -5.078 RESID 7 (E): H 8.487 8.487 8.814 -0.327 RESID 8 (K): N 123.945 123.945 121.665 2.280 RESID 8 (K): CA 53.935 53.935 55.508 -1.573 RESID 8 (K): CB 30.565 30.565 34.834 -4.269 RESID 8 (K): H 8.278 8.278 8.825 -0.547 RESID 9 (D): N 123.624 123.624 120.640 2.984 RESID 9 (D): HA 4.339 4.339 5.035 -0.696 RESID 9 (D): CA 52.123 52.123 53.985 -1.862 RESID 9 (D): CB 38.933 38.933 42.476 -3.543 RESID 9 (D): H 8.277 8.277 8.559 -0.282 RESID 10 (T): N 116.812 116.812 113.631 3.181 RESID 10 (T): HA 4.349 4.349 4.624 -0.275 RESID 10 (T): CA 59.634 59.634 62.013 -2.379 RESID 10 (T): CB 67.254 67.254 70.644 -3.390 RESID 10 (T): H 8.049 8.049 8.392 -0.343 RESID 11 (L): N 126.610 126.610 124.042 2.568 RESID 11 (L): HA 4.392 4.392 4.826 -0.434 RESID 11 (L): CA 53.078 53.078 54.667 -1.589 RESID 11 (L): CB 39.633 39.633 44.566 -4.933 RESID 11 (L): H 8.191 8.191 8.352 -0.161 RESID 12 (Q): N 123.274 123.274 122.550 0.724 RESID 12 (Q): HA 4.382 4.382 4.955 -0.573 RESID 12 (Q): CA 53.574 53.574 54.968 -1.394 RESID 12 (Q): CB 26.803 26.803 31.994 -5.191 RESID 12 (Q): H 8.280 8.280 8.757 -0.477 RESID 13 (S): N 119.027 119.027 114.761 4.266 RESID 13 (S): HA 4.471 4.471 5.331 -0.860 RESID 13 (S): CA 55.869 55.869 57.735 -1.866 RESID 13 (S): CB 61.424 61.424 64.761 -3.337 RESID 13 (S): H 8.178 8.178 8.989 -0.811 RESID 14 (A): N 128.314 128.314 123.262 5.052 RESID 14 (A): HA 4.434 4.434 5.057 -0.623 RESID 14 (A): CA 49.696 49.696 51.667 -1.971 RESID 14 (A): CB 17.081 17.081 20.230 -3.149 RESID 14 (A): H 8.195 8.195 8.470 -0.275 RESID 15 (L): N 125.175 125.175 121.433 3.742 RESID 15 (L): HA 4.640 4.640 4.769 -0.129 RESID 15 (L): CA 50.604 50.604 53.289 -2.685 RESID 15 (L): CB 39.467 39.467 42.373 -2.906 RESID 15 (L): H 8.050 8.050 8.352 -0.302 RESID 16 (P): HA 4.504 4.504 4.685 -0.181 RESID 16 (P): CA 60.631 60.631 62.890 -2.259 RESID 16 (P): CB 29.658 29.658 32.704 -3.046 RESID 17 (V): N 123.223 123.223 120.170 3.053 RESID 17 (V): HA 4.134 4.134 4.480 -0.346 RESID 17 (V): CA 59.827 59.827 61.769 -1.942 RESID 17 (V): CB 30.377 30.377 34.154 -3.777 RESID 17 (V): H 8.134 8.134 8.486 -0.352 RESID 18 (I): N 127.777 127.777 125.774 2.003 RESID 18 (I): HA 4.243 4.243 4.670 -0.427 RESID 18 (I): CA 58.322 58.322 60.786 -2.464 RESID 18 (I): CB 36.254 36.254 41.447 -5.193 RESID 18 (I): H 8.187 8.187 8.361 -0.174 RESID 19 (E): N 128.148 128.148 124.703 3.445 RESID 19 (E): HA 4.337 4.337 4.630 -0.293 RESID 19 (E): CA 54.091 54.091 56.159 -2.068 RESID 19 (E): CB 28.176 28.176 30.452 -2.276 RESID 19 (E): H 8.475 8.475 8.624 -0.149 RESID 20 (N): N 122.788 122.788 122.252 0.536 RESID 20 (N): HA 4.695 4.695 4.955 -0.260 RESID 20 (N): CA 50.822 50.822 52.955 -2.133 RESID 20 (N): CB 36.366 36.366 40.585 -4.219 RESID 20 (N): H 8.477 8.477 8.539 -0.062 RESID 21 (A): N 127.253 127.253 123.249 4.004 RESID 21 (A): HA 4.321 4.321 4.598 -0.277 RESID 21 (A): CA 50.688 50.688 52.106 -1.419 RESID 21 (A): CB 16.913 16.913 20.138 -3.225 RESID 21 (A): H 8.325 8.325 8.337 -0.012 RESID 22 (E): N 122.044 122.044 123.076 -1.032 RESID 22 (E): HA 4.293 4.293 4.385 -0.092 RESID 22 (E): CA 54.583 54.583 55.808 -1.225 RESID 22 (E): CB 27.285 27.285 28.986 -1.701 RESID 22 (E): H 8.415 8.415 8.392 0.023 RESID 23 (K): N 123.622 123.622 124.254 -0.632 RESID 23 (K): HA 4.325 4.325 4.382 -0.057 RESID 23 (K): CA 54.496 54.496 56.383 -1.887 RESID 23 (K): CB 30.653 30.653 31.158 -0.505 RESID 23 (K): H 8.127 8.127 8.409 -0.282 RESID 24 (N): N 120.652 120.652 123.723 -3.071 RESID 24 (N): HA 4.841 4.841 4.815 0.026 RESID 24 (N): CA 50.663 50.663 54.038 -3.375 RESID 24 (N): CB 36.775 36.775 40.406 -3.631 RESID 24 (N): H 8.424 8.424 8.451 -0.027 RESID 25 (T): N 117.102 117.102 117.911 -0.809 RESID 25 (T): HA 4.367 4.367 4.413 -0.046 RESID 25 (T): CA 59.500 59.500 61.787 -2.287 RESID 25 (T): CB 67.610 67.610 70.036 -2.426 RESID 25 (T): H 7.852 7.852 8.554 -0.702 RESID 26 (V): N 126.491 126.491 123.530 2.961 RESID 26 (V): HA 4.167 4.167 3.904 0.263 RESID 26 (V): CA 60.193 60.193 62.801 -2.608 RESID 26 (V): CB 29.605 29.605 31.247 -1.642 RESID 26 (V): H 8.080 8.080 8.328 -0.248 RESID 27 (V): N 132.992 132.992 129.896 3.096 RESID 27 (V): HA 4.081 4.081 3.969 0.112 RESID 27 (V): CA 58.984 58.984 61.770 -2.785 RESID 27 (V): CB 31.540 31.540 32.134 -0.594 RESID 27 (V): H 8.830 8.830 8.938 -0.108 RESID 28 (T): N 123.576 123.576 122.710 0.866 RESID 28 (T): HA 5.553 5.553 5.115 0.438 RESID 28 (T): CA 58.738 58.738 60.807 -2.069 RESID 28 (T): CB 68.443 68.443 70.918 -2.475 RESID 28 (T): H 8.165 8.165 8.366 -0.201 RESID 29 (K): N 129.099 129.099 125.136 3.963 RESID 29 (K): HA 4.942 4.942 4.622 0.320 RESID 29 (K): CA 51.779 51.779 55.228 -3.450 RESID 29 (K): CB 35.096 35.096 36.434 -1.338 RESID 29 (K): H 9.273 9.273 9.218 0.055 RESID 30 (T): N 123.510 123.510 119.280 4.230 RESID 30 (T): HA 5.428 5.428 5.108 0.320 RESID 30 (T): CA 59.784 59.784 61.798 -2.014 RESID 30 (T): CB 67.818 67.818 72.041 -4.223 RESID 30 (T): H 8.993 8.993 8.339 0.654 RESID 31 (L): N 128.293 128.293 122.616 5.677 RESID 31 (L): HA 5.220 5.220 5.109 0.111 RESID 31 (L): CA 50.055 50.055 52.456 -2.401 RESID 31 (L): CB 43.399 43.399 44.526 -1.127 RESID 31 (L): H 9.557 9.557 9.063 0.494 RESID 32 (V): N 126.919 126.919 119.465 7.454 RESID 32 (V): HA 4.451 4.451 4.270 0.181 RESID 32 (V): CA 59.664 59.664 60.870 -1.206 RESID 32 (V): CB 29.449 29.449 32.714 -3.264 RESID 32 (V): H 9.364 9.364 8.540 0.824 RESID 33 (L): N 133.503 133.503 129.179 4.324 RESID 33 (L): HA 4.556 4.556 4.406 0.150 RESID 33 (L): CA 52.004 52.004 53.498 -1.494 RESID 33 (L): CB 36.847 36.847 40.704 -3.857 RESID 33 (L): H 8.587 8.587 8.585 0.002 RESID 34 (P): HA 4.481 4.481 4.513 -0.032 RESID 34 (P): CA 60.445 60.445 62.226 -1.781 RESID 34 (P): CB 29.565 29.565 32.462 -2.897 RESID 35 (K): N 127.420 127.420 118.237 9.183 RESID 35 (K): HA 4.366 4.366 4.323 0.043 RESID 35 (K): CA 55.119 55.119 57.154 -2.035 RESID 35 (K): CB 30.594 30.594 33.111 -2.517 RESID 35 (K): H 8.666 8.666 8.233 0.433 RESID 36 (S): N 122.222 122.222 116.485 5.737 RESID 36 (S): HA 4.753 4.753 4.680 0.073 RESID 36 (S): CA 55.328 55.328 57.061 -1.733 RESID 36 (S): CB 61.728 61.728 62.399 -0.671 RESID 36 (S): H 8.771 8.771 8.254 0.517 RESID 37 (D): N 126.346 126.346 126.200 0.146 RESID 37 (D): HA 4.454 4.454 4.281 0.173 RESID 37 (D): CA 54.616 54.616 56.348 -1.732 RESID 37 (D): CB 37.985 37.985 40.595 -2.610 RESID 37 (D): H 8.859 8.859 8.693 0.166 RESID 38 (D): N 119.171 119.171 119.417 -0.246 RESID 38 (D): HA 4.615 4.615 4.683 -0.068 RESID 38 (D): CA 50.788 50.788 54.398 -3.611 RESID 38 (D): CB 37.635 37.635 42.414 -4.779 RESID 38 (D): H 7.944 7.944 8.425 -0.481 RESID 39 (G): N 110.352 110.352 113.609 -3.257 RESID 39 (G): CA 42.761 42.761 44.919 -2.158 RESID 39 (G): H 8.145 8.145 8.400 -0.255 RESID 40 (S): N 120.090 120.090 119.548 0.542 RESID 40 (S): HA 4.877 4.877 4.694 0.183 RESID 40 (S): CA 56.525 56.525 58.605 -2.080 RESID 40 (S): CB 62.245 62.245 63.898 -1.653 RESID 40 (S): H 8.344 8.344 7.936 0.408 RESID 41 (Q): N 122.551 122.551 124.792 -2.241 RESID 41 (Q): HA 4.927 4.927 4.624 0.303 RESID 41 (Q): CA 53.414 53.414 55.561 -2.147 RESID 41 (Q): CB 30.314 30.314 31.496 -1.182 RESID 41 (Q): H 8.627 8.627 8.622 0.005 RESID 42 (Q): N 131.724 131.724 125.904 5.820 RESID 42 (Q): HA 5.611 5.611 4.686 0.925 RESID 42 (Q): CA 52.072 52.072 54.560 -2.488 RESID 42 (Q): CB 30.319 30.319 30.013 0.306 RESID 42 (Q): H 9.189 9.189 8.609 0.580 RESID 43 (T): N 122.202 122.202 114.705 7.497 RESID 43 (T): HA 5.380 5.380 4.759 0.621 RESID 43 (T): CA 58.863 58.863 61.512 -2.649 RESID 43 (T): CB 68.893 68.893 72.163 -3.270 RESID 43 (T): H 9.139 9.139 8.652 0.487 RESID 44 (Q): N 127.190 127.190 122.608 4.582 RESID 44 (Q): HA 5.634 5.634 5.204 0.430 RESID 44 (Q): CA 51.668 51.668 55.180 -3.512 RESID 44 (Q): CB 28.910 28.910 32.882 -3.972 RESID 44 (Q): H 9.760 9.760 8.922 0.838 RESID 45 (T): N 123.479 123.479 119.172 4.307 RESID 45 (T): HA 5.421 5.421 5.354 0.067 RESID 45 (T): CA 60.071 60.071 60.733 -0.662 RESID 45 (T): CB 67.541 67.541 70.720 -3.179 RESID 45 (T): H 9.518 9.518 9.333 0.185 RESID 46 (I): N 133.908 133.908 125.545 8.363 RESID 46 (I): HA 5.003 5.003 5.067 -0.064 RESID 46 (I): CA 58.471 58.471 60.460 -1.989 RESID 46 (I): CB 39.945 39.945 41.780 -1.835 RESID 46 (I): H 9.830 9.830 9.344 0.486 RESID 47 (T): N 124.701 124.701 123.013 1.688 RESID 47 (T): HA 6.048 6.048 5.486 0.562 RESID 47 (T): CA 58.551 58.551 61.159 -2.608 RESID 47 (T): CB 67.819 67.819 70.273 -2.454 RESID 47 (T): H 8.843 8.843 8.733 0.110 RESID 48 (Y): N 127.369 127.369 120.476 6.893 RESID 48 (Y): HA 5.278 5.278 5.063 0.215 RESID 48 (Y): CA 53.729 53.729 56.562 -2.833 RESID 48 (Y): CB 39.432 39.432 40.913 -1.481 RESID 48 (Y): H 9.638 9.638 8.870 0.768 RESID 49 (K): N 122.138 122.138 117.259 4.879 RESID 49 (K): HA 4.656 4.656 4.575 0.081 RESID 49 (K): CA 52.972 52.972 55.978 -3.006 RESID 49 (K): CB 33.603 33.603 34.941 -1.338 RESID 49 (K): H 8.560 8.560 8.804 -0.244 RESID 50 (D): N 130.208 130.208 121.379 8.829 RESID 50 (D): HA 4.304 4.304 4.797 -0.493 RESID 50 (D): CA 54.760 54.760 55.419 -0.659 RESID 50 (D): CB 37.339 37.339 43.561 -6.222 RESID 50 (D): H 9.597 9.597 8.688 0.909 RESID 51 (K): N 124.586 124.586 117.702 6.884 RESID 51 (K): HA 4.531 4.531 4.458 0.073 RESID 51 (K): CA 53.734 53.734 56.302 -2.568 RESID 51 (K): CB 30.395 30.395 34.723 -4.328 RESID 51 (K): H 8.450 8.450 8.202 0.248 RESID 52 (T): N 120.044 120.044 114.747 5.297 RESID 52 (T): HA 4.717 4.717 4.570 0.147 RESID 52 (T): CA 59.313 59.313 60.981 -1.668 RESID 52 (T): CB 68.815 68.815 71.142 -2.327 RESID 52 (T): H 8.658 8.658 7.771 0.887 RESID 53 (F): N 128.987 128.987 124.507 4.480 RESID 53 (F): HA 4.283 4.283 4.418 -0.135 RESID 53 (F): CA 57.989 57.989 59.294 -1.305 RESID 53 (F): CB 38.311 38.311 37.718 0.593 RESID 53 (F): H 9.218 9.218 8.775 0.443 RESID 54 (L): N 124.874 124.874 125.210 -0.336 RESID 54 (L): HA 4.929 4.929 4.522 0.407 RESID 54 (L): CA 54.241 54.241 55.961 -1.720 RESID 54 (L): CB 40.517 40.517 42.418 -1.901 RESID 54 (L): H 9.391 9.391 8.632 0.759 RESID 55 (S): N 115.516 115.516 111.148 4.368 RESID 55 (S): HA 5.194 5.194 5.309 -0.115 RESID 55 (S): CA 55.818 55.818 57.706 -1.888 RESID 55 (S): CB 63.474 63.474 66.271 -2.797 RESID 55 (S): H 8.736 8.736 7.869 0.867 RESID 56 (L): N 124.352 124.352 123.213 1.139 RESID 56 (L): HA 5.543 5.543 5.355 0.188 RESID 56 (L): CA 51.637 51.637 54.539 -2.902 RESID 56 (L): CB 45.513 45.513 46.110 -0.597 RESID 56 (L): H 8.328 8.328 8.487 -0.159 RESID 57 (A): N 131.450 131.450 130.626 0.824 RESID 57 (A): HA 5.505 5.505 5.344 0.161 RESID 57 (A): CA 48.202 48.202 49.687 -1.485 RESID 57 (A): CB 18.964 18.964 20.985 -2.021 RESID 57 (A): H 9.208 9.208 9.255 -0.047 RESID 58 (I): N 126.248 126.248 126.032 0.216 RESID 58 (I): HA 4.784 4.784 4.804 -0.020 RESID 58 (I): CA 58.247 58.247 60.453 -2.206 RESID 58 (I): CB 38.045 38.045 39.060 -1.015 RESID 58 (I): H 9.597 9.597 8.596 1.001 RESID 59 (Q): N 132.065 132.065 126.492 5.573 RESID 59 (Q): HA 5.247 5.247 4.946 0.301 RESID 59 (Q): CA 52.164 52.164 55.322 -3.158 RESID 59 (Q): CB 29.661 29.661 32.076 -2.415 RESID 59 (Q): H 9.389 9.389 8.590 0.799 RESID 60 (Q): N 130.314 130.314 120.483 9.831 RESID 60 (Q): HA 5.209 5.209 4.720 0.489 RESID 60 (Q): CA 52.021 52.021 54.610 -2.589 RESID 60 (Q): CB 29.476 29.476 33.120 -3.644 RESID 60 (Q): H 9.471 9.471 9.197 0.274 RESID 61 (K): N 131.044 131.044 125.666 5.378 RESID 61 (K): HA 5.415 5.415 5.167 0.248 RESID 61 (K): CA 53.120 53.120 56.069 -2.950 RESID 61 (K): CB 32.417 32.417 35.353 -2.936 RESID 61 (K): H 8.893 8.893 8.224 0.669 RESID 62 (R): N 125.397 125.397 123.273 2.124 RESID 62 (R): HA 5.003 5.003 5.028 -0.025 RESID 62 (R): CA 51.091 51.091 52.775 -1.684 RESID 62 (R): CB 29.878 29.878 32.986 -3.108 RESID 62 (R): H 9.120 9.120 8.682 0.438 RESID 63 (P): HA 4.975 4.975 4.777 0.198 RESID 63 (P): CA 59.497 59.497 62.618 -3.121 RESID 63 (P): CB 29.884 29.884 32.207 -2.323 RESID 64 (V): N 121.305 121.305 117.754 3.551 RESID 64 (V): HA 4.024 4.024 4.147 -0.123 RESID 64 (V): CA 59.677 59.677 62.105 -2.428 RESID 64 (V): CB 30.365 30.365 32.233 -1.868 RESID 64 (V): H 7.520 7.520 8.155 -0.635 RESID 65 (S): N 123.215 123.215 115.649 7.566 RESID 65 (S): HA 4.521 4.521 4.761 -0.240 RESID 65 (S): CA 54.897 54.897 57.229 -2.332 RESID 65 (S): CB 62.564 62.564 66.077 -3.513 RESID 65 (S): H 8.080 8.080 8.080 -0.000 RESID 66 (D): N 123.802 123.802 122.633 1.169 RESID 66 (D): HA 4.429 4.429 4.448 -0.019 RESID 66 (D): CA 55.378 55.378 57.678 -2.300 RESID 66 (D): CB 38.038 38.038 41.011 -2.974 RESID 66 (D): H 8.900 8.900 8.743 0.157 RESID 67 (E): N 121.943 121.943 118.636 3.307 RESID 67 (E): HA 4.189 4.189 4.066 0.123 RESID 67 (E): CA 57.440 57.440 59.111 -1.671 RESID 67 (E): CB 26.785 26.785 29.549 -2.764 RESID 67 (E): H 8.717 8.717 8.660 0.057 RESID 68 (L): N 125.458 125.458 119.801 5.657 RESID 68 (L): HA 4.343 4.343 4.353 -0.010 RESID 68 (L): CA 54.472 54.472 56.017 -1.545 RESID 68 (L): CB 39.404 39.404 41.319 -1.915 RESID 68 (L): H 7.820 7.820 7.717 0.103 RESID 69 (K): N 123.868 123.868 121.455 2.413 RESID 69 (K): HA 4.006 4.006 4.015 -0.009 RESID 69 (K): CA 57.617 57.617 60.100 -2.483 RESID 69 (K): CB 30.037 30.037 31.993 -1.956 RESID 69 (K): H 8.690 8.690 8.658 0.032 RESID 70 (T): N 117.109 117.109 116.183 0.926 RESID 70 (T): HA 4.088 4.088 3.998 0.090 RESID 70 (T): CA 63.879 63.879 66.472 -2.594 RESID 70 (T): CB 66.383 66.383 68.911 -2.528 RESID 70 (T): H 7.935 7.935 7.579 0.356 RESID 71 (Y): N 127.006 127.006 123.176 3.830 RESID 71 (Y): HA 4.205 4.205 4.204 0.001 RESID 71 (Y): CA 60.225 60.225 62.034 -1.809 RESID 71 (Y): CB 36.545 36.545 38.415 -1.870 RESID 71 (Y): H 7.683 7.683 7.426 0.257 RESID 72 (I): N 125.064 125.064 120.739 4.325 RESID 72 (I): HA 3.679 3.679 3.675 0.004 RESID 72 (I): CA 62.895 62.895 65.475 -2.580 RESID 72 (I): CB 36.276 36.276 38.077 -1.800 RESID 72 (I): H 9.083 9.083 8.822 0.261 RESID 73 (D): N 124.900 124.900 119.141 5.759 RESID 73 (D): HA 4.389 4.389 4.413 -0.024 RESID 73 (D): CA 55.038 55.038 56.829 -1.791 RESID 73 (D): CB 38.107 38.107 41.029 -2.922 RESID 73 (D): H 8.751 8.751 8.072 0.679 RESID 74 (Q): N 117.025 117.025 116.974 0.051 RESID 74 (Q): HA 4.138 4.138 4.144 -0.006 RESID 74 (Q): CA 54.810 54.810 58.171 -3.361 RESID 74 (Q): CB 27.564 27.564 29.744 -2.180 RESID 74 (Q): H 7.447 7.447 7.673 -0.226 RESID 75 (H): N 116.494 116.494 115.697 0.797 RESID 75 (H): HA 4.716 4.716 4.666 0.050 RESID 75 (H): CA 54.066 54.066 56.566 -2.500 RESID 75 (H): CB 28.302 28.302 32.266 -3.964 RESID 75 (H): H 8.402 8.402 8.187 0.215 RESID 76 (G): N 112.564 112.564 104.982 7.582 RESID 76 (G): CA 41.896 41.896 44.627 -2.731 RESID 76 (G): H 9.091 9.091 7.798 1.293 RESID 77 (V): N 124.763 124.763 121.722 3.041 RESID 77 (V): HA 3.565 3.565 3.605 -0.040 RESID 77 (V): CA 64.951 64.951 65.655 -0.704 RESID 77 (V): CB 29.838 29.838 32.075 -2.237 RESID 77 (V): H 8.927 8.927 8.692 0.235 RESID 78 (E): N 124.388 124.388 118.113 6.275 RESID 78 (E): HA 4.148 4.148 4.030 0.118 RESID 78 (E): CA 58.316 58.316 59.788 -1.472 RESID 78 (E): CB 26.459 26.459 29.216 -2.757 RESID 78 (E): H 8.781 8.781 8.847 -0.066 RESID 79 (E): N 121.887 121.887 117.733 4.154 RESID 79 (E): HA 4.188 4.188 4.343 -0.155 RESID 79 (E): CA 56.545 56.545 58.756 -2.211 RESID 79 (E): CB 27.033 27.033 29.988 -2.955 RESID 79 (E): H 9.231 9.231 7.770 1.461 RESID 80 (T): N 120.781 120.781 117.208 3.573 RESID 80 (T): HA 4.059 4.059 3.991 0.068 RESID 80 (T): CA 65.487 65.487 66.304 -0.817 RESID 80 (T): CB 64.369 64.369 68.542 -4.173 RESID 80 (T): H 7.858 7.858 8.453 -0.595 RESID 81 (Q): N 125.303 125.303 121.353 3.950 RESID 81 (Q): HA 4.044 4.044 3.939 0.105 RESID 81 (Q): CA 56.969 56.969 59.349 -2.380 RESID 81 (Q): CB 26.077 26.077 28.334 -2.257 RESID 81 (Q): H 8.765 8.765 8.350 0.415 RESID 82 (K): N 120.458 120.458 118.744 1.714 RESID 82 (K): HA 4.089 4.089 4.005 0.084 RESID 82 (K): CA 57.312 57.312 58.639 -1.327 RESID 82 (K): CB 30.154 30.154 31.948 -1.794 RESID 82 (K): H 7.521 7.521 7.908 -0.387 RESID 83 (A): N 125.234 125.234 120.998 4.236 RESID 83 (A): HA 4.217 4.217 4.029 0.188 RESID 83 (A): CA 52.442 52.442 54.474 -2.032 RESID 83 (A): CB 15.287 15.287 17.835 -2.549 RESID 83 (A): H 7.782 7.782 7.601 0.181 RESID 84 (L): N 123.348 123.348 118.216 5.132 RESID 84 (L): HA 4.058 4.058 3.869 0.189 RESID 84 (L): CA 55.499 55.499 57.277 -1.778 RESID 84 (L): CB 39.308 39.308 41.488 -2.180 RESID 84 (L): H 8.590 8.590 7.285 1.305 RESID 85 (L): N 122.872 122.872 119.426 3.446 RESID 85 (L): HA 4.170 4.170 3.932 0.238 RESID 85 (L): CA 55.396 55.396 57.433 -2.037 RESID 85 (L): CB 38.741 38.741 40.490 -1.749 RESID 85 (L): H 7.892 7.892 7.575 0.317 RESID 86 (E): N 122.713 122.713 117.019 5.694 RESID 86 (E): HA 4.085 4.085 3.960 0.125 RESID 86 (E): CA 56.745 56.745 58.769 -2.024 RESID 86 (E): CB 26.903 26.903 29.722 -2.819 RESID 86 (E): H 8.124 8.124 8.333 -0.209 RESID 87 (A): N 123.163 123.163 121.042 2.121 RESID 87 (A): HA 4.141 4.141 4.240 -0.099 RESID 87 (A): CA 52.268 52.268 54.243 -1.975 RESID 87 (A): CB 15.632 15.632 18.797 -3.165 RESID 87 (A): H 7.765 7.765 7.573 0.192 RESID 88 (E): N 121.945 121.945 119.355 2.590 RESID 88 (E): HA 4.084 4.084 3.997 0.087 RESID 88 (E): CA 56.935 56.935 59.245 -2.310 RESID 88 (E): CB 28.027 28.027 29.049 -1.022 RESID 88 (E): H 7.846 7.846 7.951 -0.105 RESID 89 (E): N 117.978 117.978 115.667 2.311 RESID 89 (E): HA 4.093 4.093 4.197 -0.104 RESID 89 (E): CA 55.214 55.214 57.638 -2.424 RESID 89 (E): CB 27.407 27.407 29.656 -2.249 RESID 89 (E): H 7.634 7.634 7.659 -0.025 RESID 90 (K): N 117.519 117.519 115.773 1.746 RESID 90 (K): HA 4.431 4.431 4.391 0.040 RESID 90 (K): CA 53.018 53.018 55.698 -2.680 RESID 90 (K): CB 31.031 31.031 32.840 -1.809 RESID 90 (K): H 7.247 7.247 7.331 -0.084 RESID 91 (D): N 124.888 124.888 123.227 1.661 RESID 91 (D): HA 4.683 4.683 4.602 0.081 RESID 91 (D): CA 51.199 51.199 53.518 -2.319 RESID 91 (D): CB 39.581 39.581 41.714 -2.133 RESID 91 (D): H 7.370 7.370 7.664 -0.294 RESID 92 (K): N 129.311 129.311 128.544 0.767 RESID 92 (K): HA 4.013 4.013 3.888 0.125 RESID 92 (K): CA 57.216 57.216 59.604 -2.388 RESID 92 (K): CB 30.015 30.015 32.480 -2.465 RESID 92 (K): H 8.795 8.795 8.664 0.131 RESID 93 (S): N 118.112 118.112 113.419 4.693 RESID 93 (S): HA 4.439 4.439 4.325 0.114 RESID 93 (S): CA 58.945 58.945 60.109 -1.165 RESID 93 (S): CB 60.278 60.278 63.039 -2.761 RESID 93 (S): H 8.488 8.488 8.485 0.003 RESID 94 (I): N 128.950 128.950 121.187 7.763 RESID 94 (I): HA 3.482 3.482 3.896 -0.414 RESID 94 (I): CA 62.349 62.349 63.526 -1.177 RESID 94 (I): CB 34.753 34.753 38.930 -4.177 RESID 94 (I): H 7.722 7.722 7.745 -0.023 RESID 95 (I): N 123.598 123.598 121.561 2.037 RESID 95 (I): HA 3.595 3.595 3.512 0.083 RESID 95 (I): CA 62.747 62.747 65.893 -3.146 RESID 95 (I): CB 35.972 35.972 37.646 -1.674 RESID 95 (I): H 8.378 8.378 8.397 -0.019 RESID 96 (E): N 118.317 118.317 118.727 -0.410 RESID 96 (E): HA 3.984 3.984 3.923 0.061 RESID 96 (E): CA 56.495 56.495 59.163 -2.668 RESID 96 (E): CB 27.173 27.173 29.123 -1.950 RESID 96 (E): H 7.680 7.680 8.231 -0.551 RESID 97 (A): N 124.797 124.797 120.884 3.913 RESID 97 (A): HA 3.825 3.825 4.150 -0.325 RESID 97 (A): CA 52.297 52.297 52.901 -0.604 RESID 97 (A): CB 14.989 14.989 18.375 -3.386 RESID 97 (A): H 7.383 7.383 7.470 -0.087 RESID 98 (R): N 115.469 115.469 118.584 -3.115 RESID 98 (R): HA 4.306 4.306 4.334 -0.028 RESID 98 (R): CA 56.490 56.490 58.321 -1.831 RESID 98 (R): CB 28.238 28.238 29.672 -1.434 RESID 98 (R): H 8.229 8.229 8.145 0.084 RESID 99 (K): N 120.219 120.219 118.414 1.805 RESID 99 (K): HA 4.258 4.258 4.098 0.160 RESID 99 (K): CA 55.241 55.241 57.938 -2.697 RESID 99 (K): CB 30.496 30.496 32.352 -1.856 RESID 99 (K): H 7.270 7.270 7.559 -0.289 RESID 100 (L): N 123.800 123.800 119.108 4.692 RESID 100 (L): HA 4.341 4.341 4.215 0.126 RESID 100 (L): CA 52.079 52.079 55.209 -3.130 RESID 100 (L): CB 39.131 39.131 42.275 -3.144 RESID 100 (L): H 7.837 7.837 7.653 0.184 RESID 101 (A): N 130.512 130.512 123.513 6.999 RESID 101 (A): HA 4.376 4.376 4.535 -0.159 RESID 101 (A): CA 50.404 50.404 52.912 -2.508 RESID 101 (A): CB 15.796 15.796 19.046 -3.250 RESID 101 (A): H 8.213 8.213 8.971 -0.758 RESID 102 (G): N 110.659 110.659 105.201 5.458 RESID 102 (G): CA 43.893 43.893 44.784 -0.891 RESID 102 (G): H 8.738 8.738 8.231 0.507 RESID 103 (F): N 123.097 123.097 123.177 -0.080 RESID 103 (F): HA 5.220 5.220 5.376 -0.156 RESID 103 (F): CA 53.768 53.768 55.986 -2.218 RESID 103 (F): CB 40.574 40.574 40.368 0.206 RESID 103 (F): H 7.514 7.514 7.701 -0.187 RESID 104 (K): N 130.652 130.652 127.254 3.398 RESID 104 (K): HA 4.120 4.120 4.236 -0.116 RESID 104 (K): CA 52.979 52.979 55.324 -2.345 RESID 104 (K): CB 34.237 34.237 35.063 -0.826 RESID 104 (K): H 7.473 7.473 8.725 -1.252 RESID 105 (L): N 127.372 127.372 122.888 4.484 RESID 105 (L): HA 4.996 4.996 4.897 0.099 RESID 105 (L): CA 51.736 51.736 54.117 -2.381 RESID 105 (L): CB 43.964 43.964 45.416 -1.452 RESID 105 (L): H 8.393 8.393 8.045 0.348 RESID 106 (E): N 129.358 129.358 124.698 4.660 RESID 106 (E): HA 4.844 4.844 4.575 0.269 RESID 106 (E): CA 52.790 52.790 55.208 -2.418 RESID 106 (E): CB 31.628 31.628 33.111 -1.484 RESID 106 (E): H 8.849 8.849 8.954 -0.105 RESID 107 (T): N 131.118 131.118 117.884 13.234 RESID 107 (T): HA 5.110 5.110 4.500 0.610 RESID 107 (T): CA 59.832 59.832 62.291 -2.458 RESID 107 (T): CB 66.671 66.671 69.845 -3.174 RESID 107 (T): H 9.433 9.433 8.447 0.986 RESID 108 (K): N 129.114 129.114 120.937 8.177 RESID 108 (K): HA 4.824 4.824 4.491 0.333 RESID 108 (K): CA 52.194 52.194 55.642 -3.448 RESID 108 (K): CB 34.388 34.388 35.124 -0.736 RESID 108 (K): H 9.410 9.410 9.097 0.313 RESID 109 (L): N 129.323 129.323 126.853 2.470 RESID 109 (L): HA 4.704 4.704 4.436 0.268 RESID 109 (L): CA 52.108 52.108 54.439 -2.331 RESID 109 (L): CB 39.655 39.655 41.751 -2.096 RESID 109 (L): H 8.862 8.862 9.285 -0.423 RESID 110 (L): N 129.123 129.123 127.778 1.345 RESID 110 (L): HA 4.223 4.223 4.340 -0.117 RESID 110 (L): CA 53.782 53.782 56.492 -2.710 RESID 110 (L): CB 40.661 40.661 42.885 -2.224 RESID 110 (L): H 8.373 8.373 8.679 -0.306 RESID 111 (S): N 114.587 114.587 110.959 3.628 RESID 111 (S): HA 4.557 4.557 4.513 0.043 RESID 111 (S): CA 53.889 53.889 58.124 -4.235 RESID 111 (S): CB 61.830 61.830 64.751 -2.921 RESID 111 (S): H 8.400 8.400 7.617 0.783 RESID 112 (A): N 118.269 118.269 123.371 -5.102 RESID 112 (A): HA 4.309 4.309 4.311 -0.002 RESID 112 (A): CA 51.214 51.214 54.392 -3.178 RESID 112 (A): CB 16.588 16.588 18.473 -1.885 RESID 112 (A): H 8.556 8.556 8.717 -0.161 RESID 113 (T): N 102.878 102.878 103.374 -0.496 RESID 113 (T): HA 4.662 4.662 4.489 0.173 RESID 113 (T): CA 58.689 58.689 61.945 -3.256 RESID 113 (T): CB 67.905 67.905 69.751 -1.846 RESID 113 (T): H 8.065 8.065 7.730 0.335 RESID 114 (E): N 126.514 126.514 121.272 5.242 RESID 114 (E): HA 5.014 5.014 5.140 -0.126 RESID 114 (E): CA 54.007 54.007 55.958 -1.951 RESID 114 (E): CB 32.913 32.913 34.402 -1.489 RESID 114 (E): H 7.357 7.357 7.725 -0.368 RESID 115 (L): N 128.058 128.058 119.483 8.575 RESID 115 (L): HA 4.922 4.922 5.106 -0.184 RESID 115 (L): CA 51.324 51.324 52.860 -1.536 RESID 115 (L): CB 44.139 44.139 45.803 -1.663 RESID 115 (L): H 8.930 8.930 8.775 0.155 RESID 116 (Q): N 126.540 126.540 119.671 6.869 RESID 116 (Q): HA 5.715 5.715 5.227 0.488 RESID 116 (Q): CA 51.700 51.700 54.147 -2.447 RESID 116 (Q): CB 32.292 32.292 33.414 -1.122 RESID 116 (Q): H 9.221 9.221 9.027 0.194 RESID 117 (T): N 125.213 125.213 119.720 5.493 RESID 117 (T): HA 5.353 5.353 5.151 0.202 RESID 117 (T): CA 58.926 58.926 60.995 -2.069 RESID 117 (T): CB 68.948 68.948 71.950 -3.002 RESID 117 (T): H 9.030 9.030 8.920 0.110 RESID 118 (T): N 127.799 127.799 117.424 10.375 RESID 118 (T): HA 5.527 5.527 5.365 0.162 RESID 118 (T): CA 59.201 59.201 61.380 -2.179 RESID 118 (T): CB 67.721 67.721 72.487 -4.766 RESID 118 (T): H 9.459 9.459 8.450 1.009 RESID 119 (T): N 129.258 129.258 120.547 8.711 RESID 119 (T): HA 4.885 4.885 4.676 0.209 RESID 119 (T): CA 58.463 58.463 61.150 -2.687 RESID 119 (T): CB 67.459 67.459 70.921 -3.462 RESID 119 (T): H 9.147 9.147 8.892 0.255 RESID 120 (S): N 123.389 123.389 119.850 3.539 RESID 120 (S): HA 5.328 5.328 4.815 0.513 RESID 120 (S): CA 54.386 54.386 57.355 -2.969 RESID 120 (S): CB 63.031 63.031 64.321 -1.290 RESID 120 (S): H 8.786 8.786 8.706 0.080 RESID 121 (F): N 121.245 121.245 124.597 -3.352 RESID 121 (F): HA 5.112 5.112 4.936 0.176 RESID 121 (F): CA 53.192 53.192 56.282 -3.090 RESID 121 (F): CB 40.265 40.265 38.772 1.494 RESID 121 (F): H 8.831 8.831 8.987 -0.156 RESID 122 (D): N 124.765 124.765 125.261 -0.496 RESID 122 (D): HA 4.840 4.840 4.860 -0.020 RESID 122 (D): CA 49.837 49.837 52.678 -2.841 RESID 122 (D): CB 38.485 38.485 40.935 -2.450 RESID 122 (D): H 8.819 8.819 8.671 0.148 RESID 123 (F): N 124.303 124.303 125.379 -1.076 RESID 123 (F): HA 4.674 4.674 4.205 0.469 RESID 123 (F): CA 57.798 57.798 61.578 -3.780 RESID 123 (F): CB 35.540 35.540 39.155 -3.615 RESID 123 (F): H 8.262 8.262 8.366 -0.104 RESID 124 (Q): N 120.792 120.792 118.027 2.765 RESID 124 (Q): HA 4.434 4.434 4.289 0.145 RESID 124 (Q): CA 56.083 56.083 58.047 -1.964 RESID 124 (Q): CB 27.129 27.129 28.439 -1.310 RESID 124 (Q): H 8.954 8.954 8.368 0.586 RESID 125 (V): N 114.091 114.091 116.171 -2.080 RESID 125 (V): HA 4.409 4.409 4.319 0.090 RESID 125 (V): CA 59.298 59.298 60.835 -1.537 RESID 125 (V): CB 32.572 32.572 33.212 -0.640 RESID 125 (V): H 7.026 7.026 7.613 -0.587 RESID 126 (L): N 125.158 125.158 122.776 2.382 RESID 126 (L): HA 4.475 4.475 4.654 -0.179 RESID 126 (L): CA 53.175 53.175 54.142 -0.967 RESID 126 (L): CB 42.054 42.054 43.252 -1.198 RESID 126 (L): H 8.106 8.106 7.627 0.479 RESID 127 (D): N 130.026 130.026 129.671 0.355 RESID 127 (D): HA 4.841 4.841 4.741 0.100 RESID 127 (D): CA 50.198 50.198 54.319 -4.122 RESID 127 (D): CB 37.689 37.689 39.849 -2.160 RESID 127 (D): H 9.129 9.129 9.042 0.087 RESID 128 (V): N 128.833 128.833 123.359 5.474 RESID 128 (V): HA 3.524 3.524 3.658 -0.134 RESID 128 (V): CA 63.668 63.668 66.030 -2.362 RESID 128 (V): CB 29.495 29.495 32.000 -2.505 RESID 128 (V): H 8.288 8.288 7.937 0.351 RESID 129 (K): N 123.914 123.914 117.550 6.364 RESID 129 (K): HA 4.043 4.043 4.059 -0.016 RESID 129 (K): CA 56.789 56.789 58.492 -1.703 RESID 129 (K): CB 28.937 28.937 31.956 -3.019 RESID 129 (K): H 8.226 8.226 8.371 -0.145 RESID 130 (K): N 121.888 121.888 116.411 5.477 RESID 130 (K): HA 4.085 4.085 4.396 -0.311 RESID 130 (K): CA 56.146 56.146 56.788 -0.641 RESID 130 (K): CB 30.340 30.340 33.965 -3.625 RESID 130 (K): H 7.590 7.590 7.880 -0.290 RESID 131 (A): N 123.088 123.088 123.684 -0.596 RESID 131 (A): HA 3.927 3.927 4.000 -0.073 RESID 131 (A): CA 52.402 52.402 55.412 -3.010 RESID 131 (A): CB 16.447 16.447 18.228 -1.781 RESID 131 (A): H 8.506 8.506 8.194 0.312 RESID 132 (S): N 110.456 110.456 111.479 -1.023 RESID 132 (S): HA 4.117 4.117 4.104 0.013 RESID 132 (S): CA 58.289 58.289 60.086 -1.797 RESID 132 (S): CB 61.034 61.034 62.920 -1.886 RESID 132 (S): H 7.986 7.986 7.737 0.249 RESID 133 (Q): N 119.034 119.034 119.460 -0.426 RESID 133 (Q): HA 4.402 4.402 4.179 0.223 RESID 133 (Q): CA 52.525 52.525 55.884 -3.359 RESID 133 (Q): CB 27.234 27.234 29.104 -1.870 RESID 133 (Q): H 7.233 7.233 7.609 -0.376 RESID 134 (L): N 123.291 123.291 120.688 2.603 RESID 134 (L): HA 4.393 4.393 4.294 0.099 RESID 134 (L): CA 52.316 52.316 54.358 -2.042 RESID 134 (L): CB 38.847 38.847 42.066 -3.219 RESID 134 (L): H 7.411 7.411 7.431 -0.020 RESID 135 (E): N 128.446 128.446 125.790 2.656 RESID 135 (E): HA 3.946 3.946 3.950 -0.004 RESID 135 (E): CA 57.384 57.384 59.284 -1.900 RESID 135 (E): CB 27.296 27.296 29.759 -2.463 RESID 135 (E): H 8.986 8.986 8.889 0.097 RESID 136 (H): N 117.593 117.593 117.248 0.345 RESID 136 (H): HA 4.383 4.383 4.422 -0.039 RESID 136 (H): CA 56.685 56.685 58.415 -1.730 RESID 136 (H): CB 28.413 28.413 30.026 -1.613 RESID 136 (H): H 9.226 9.226 8.729 0.497 RESID 137 (L): N 115.463 115.463 115.826 -0.363 RESID 137 (L): HA 4.507 4.507 4.414 0.093 RESID 137 (L): CA 51.948 51.948 53.868 -1.921 RESID 137 (L): CB 39.807 39.807 43.399 -3.592 RESID 137 (L): H 7.090 7.090 7.638 -0.548 RESID 138 (K): N 124.686 124.686 119.468 5.218 RESID 138 (K): HA 4.169 4.169 4.146 0.023 RESID 138 (K): CA 57.158 57.158 58.713 -1.555 RESID 138 (K): CB 30.088 30.088 32.110 -2.022 RESID 138 (K): H 7.698 7.698 7.779 -0.081 RESID 139 (N): N 118.077 118.077 116.269 1.808 RESID 139 (N): HA 4.673 4.673 4.587 0.086 RESID 139 (N): CA 51.782 51.782 53.925 -2.143 RESID 139 (N): CB 35.817 35.817 38.778 -2.961 RESID 139 (N): H 8.485 8.485 8.348 0.137 RESID 140 (I): N 120.880 120.880 120.427 0.453 RESID 140 (I): HA 4.030 4.030 4.067 -0.037 RESID 140 (I): CA 59.566 59.566 62.051 -2.486 RESID 140 (I): CB 35.774 35.774 38.041 -2.267 RESID 140 (I): H 7.549 7.549 7.139 0.410 RESID 141 (G): N 110.676 110.676 116.110 -5.434 RESID 141 (G): CA 44.664 44.664 44.795 -0.131 RESID 141 (G): H 7.663 7.663 8.587 -0.924 RESID 142 (L): N 123.857 123.857 123.267 0.590 RESID 142 (L): HA 3.693 3.693 3.939 -0.246 RESID 142 (L): CA 55.193 55.193 57.199 -2.006 RESID 142 (L): CB 40.609 40.609 42.103 -1.494 RESID 142 (L): H 8.496 8.496 7.415 1.081 RESID 143 (E): N 118.407 118.407 119.904 -1.497 RESID 143 (E): HA 3.786 3.786 3.969 -0.183 RESID 143 (E): CA 57.222 57.222 59.208 -1.986 RESID 143 (E): CB 26.513 26.513 29.049 -2.536 RESID 143 (E): H 8.672 8.672 8.604 0.068 RESID 144 (N): N 118.477 118.477 116.080 2.397 RESID 144 (N): HA 4.442 4.442 4.501 -0.059 RESID 144 (N): CA 52.712 52.712 54.801 -2.089 RESID 144 (N): CB 35.955 35.955 38.197 -2.241 RESID 144 (N): H 7.656 7.656 8.155 -0.499 RESID 145 (L): N 125.354 125.354 121.501 3.853 RESID 145 (L): HA 3.797 3.797 3.777 0.020 RESID 145 (L): CA 56.323 56.323 57.173 -0.850 RESID 145 (L): CB 39.573 39.573 41.784 -2.211 RESID 145 (L): H 7.758 7.758 7.108 0.650 RESID 146 (L): N 116.372 116.372 116.742 -0.370 RESID 146 (L): HA 3.876 3.876 3.827 0.049 RESID 146 (L): CA 53.243 53.243 55.497 -2.254 RESID 146 (L): CB 38.897 38.897 41.295 -2.398 RESID 146 (L): H 7.242 7.242 7.755 -0.513 RESID 147 (K): N 120.054 120.054 117.753 2.301 RESID 147 (K): HA 4.312 4.312 4.421 -0.109 RESID 147 (K): CA 54.623 54.623 55.909 -1.286 RESID 147 (K): CB 30.260 30.260 32.620 -2.360 RESID 147 (K): H 7.185 7.185 7.467 -0.282 RESID 148 (N): N 119.498 119.498 117.427 2.071 RESID 148 (N): HA 4.962 4.962 4.867 0.095 RESID 148 (N): CA 49.774 49.774 52.009 -2.235 RESID 148 (N): CB 39.486 39.486 40.725 -1.239 RESID 148 (N): H 7.698 7.698 7.534 0.164 RESID 149 (E): N 122.834 122.834 118.271 4.563 RESID 149 (E): HA 4.601 4.601 4.530 0.071 RESID 149 (E): CA 52.219 52.219 54.465 -2.246 RESID 149 (E): CB 26.810 26.810 29.414 -2.604 RESID 149 (E): H 8.767 8.767 8.666 0.101 RESID 150 (P): HA 3.608 3.608 2.500 1.108 RESID 150 (P): CA 63.242 63.242 63.726 -0.484 RESID 150 (P): CB 28.095 28.095 30.883 -2.788 RESID 151 (S): N 112.839 112.839 109.626 3.213 RESID 151 (S): HA 3.835 3.835 4.417 -0.582 RESID 151 (S): CA 59.270 59.270 56.672 2.598 RESID 151 (S): CB 59.451 59.451 62.313 -2.862 RESID 151 (S): H 8.519 8.519 7.945 0.574 RESID 152 (K): N 126.710 126.710 121.979 4.731 RESID 152 (K): HA 4.248 4.248 4.315 -0.067 RESID 152 (K): CA 55.765 55.765 58.113 -2.348 RESID 152 (K): CB 30.257 30.257 33.108 -2.850 RESID 152 (K): H 7.006 7.006 7.808 -0.802 RESID 153 (Y): N 123.239 123.239 117.733 5.506 RESID 153 (Y): HA 4.258 4.258 4.440 -0.182 RESID 153 (Y): CA 59.309 59.309 58.749 0.560 RESID 153 (Y): CB 36.334 36.334 37.455 -1.121 RESID 153 (Y): H 8.058 8.058 8.228 -0.170 RESID 154 (I): N 120.253 120.253 120.570 -0.317 RESID 154 (I): HA 3.373 3.373 3.184 0.189 RESID 154 (I): CA 63.114 63.114 65.063 -1.949 RESID 154 (I): CB 35.948 35.948 37.416 -1.468 RESID 154 (I): H 8.193 8.193 7.907 0.286 RESID 155 (S): N 117.178 117.178 113.348 3.830 RESID 155 (S): HA 4.091 4.091 4.180 -0.089 RESID 155 (S): CA 59.961 59.961 60.209 -0.248 RESID 155 (S): CB 60.148 60.148 62.638 -2.490 RESID 155 (S): H 8.020 8.020 8.110 -0.090 RESID 156 (D): N 125.479 125.479 122.944 2.535 RESID 156 (D): HA 4.427 4.427 4.527 -0.100 RESID 156 (D): CA 54.760 54.760 57.150 -2.390 RESID 156 (D): CB 37.873 37.873 40.912 -3.039 RESID 156 (D): H 8.638 8.638 7.821 0.817 RESID 157 (R): N 121.542 121.542 120.427 1.115 RESID 157 (R): HA 4.111 4.111 3.971 0.140 RESID 157 (R): CA 55.928 55.928 58.934 -3.006 RESID 157 (R): CB 27.816 27.816 29.595 -1.779 RESID 157 (R): H 7.888 7.888 8.034 -0.146 RESID 158 (L): N 124.257 124.257 119.734 4.523 RESID 158 (L): HA 4.271 4.271 4.338 -0.067 RESID 158 (L): CA 55.213 55.213 58.266 -3.053 RESID 158 (L): CB 38.945 38.945 40.533 -1.588 RESID 158 (L): H 8.442 8.442 7.579 0.863 RESID 159 (A): N 124.146 124.146 120.525 3.621 RESID 159 (A): HA 4.332 4.332 4.078 0.254 RESID 159 (A): CA 51.432 51.432 54.242 -2.810 RESID 159 (A): CB 15.907 15.907 18.521 -2.614 RESID 159 (A): H 8.086 8.086 7.747 0.339 RESID 160 (N): N 118.093 118.093 115.528 2.565 RESID 160 (N): HA 4.992 4.992 4.549 0.443 RESID 160 (N): CA 50.577 50.577 54.028 -3.451 RESID 160 (N): CB 37.733 37.733 39.097 -1.364 RESID 160 (N): H 7.445 7.445 8.357 -0.912 RESID 161 (G): N 108.365 108.365 104.809 3.556 RESID 161 (G): CA 43.646 43.646 44.656 -1.010 RESID 161 (G): H 7.743 7.743 7.622 0.121 RESID 162 (A): N 123.928 123.928 123.529 0.399 RESID 162 (A): HA 4.873 4.873 5.012 -0.139 RESID 162 (A): CA 49.526 49.526 51.378 -1.852 RESID 162 (A): CB 18.060 18.060 21.014 -2.954 RESID 162 (A): H 8.035 8.035 8.112 -0.077 RESID 163 (T): N 113.286 113.286 112.870 0.416 RESID 163 (T): HA 4.703 4.703 4.629 0.074 RESID 163 (T): CA 57.791 57.791 60.652 -2.861 RESID 163 (T): CB 68.974 68.974 70.982 -2.008 RESID 163 (T): H 8.451 8.451 8.394 0.057 RESID 164 (E): N 125.905 125.905 120.363 5.542 RESID 164 (E): HA 5.060 5.060 4.749 0.311 RESID 164 (E): CA 53.585 53.585 55.078 -1.493 RESID 164 (E): CB 29.211 29.211 31.696 -2.485 RESID 164 (E): H 8.716 8.716 8.481 0.235 N HA C CA CB H RESID 3 (A): 1.783 -0.147 ----- -1.626 -3.748 0.040 RESID 4 (T): 1.696 -0.235 ----- -2.790 -2.448 -0.377 RESID 5 (K): 4.157 -0.179 ----- -1.841 -3.122 0.028 RESID 6 (T): 4.303 -0.049 ----- -2.390 -2.156 -0.303 RESID 7 (E): 0.847 -0.482 ----- -1.331 -5.078 -0.327 RESID 8 (K): 2.280 ----- ----- -1.573 -4.269 -0.547 RESID 9 (D): 2.984 -0.696 ----- -1.862 -3.543 -0.282 RESID 10 (T): 3.181 -0.275 ----- -2.379 -3.390 -0.343 RESID 11 (L): 2.568 -0.434 ----- -1.589 -4.933 -0.161 RESID 12 (Q): 0.724 -0.573 ----- -1.394 -5.191 -0.477 RESID 13 (S): 4.266 -0.860 ----- -1.866 -3.337 -0.811 RESID 14 (A): 5.052 -0.623 ----- -1.971 -3.149 -0.275 RESID 15 (L): 3.742 -0.129 ----- -2.685 -2.906 -0.302 RESID 16 (P): ----- -0.181 ----- -2.259 -3.046 ----- RESID 17 (V): 3.053 -0.346 ----- -1.942 -3.777 -0.352 RESID 18 (I): 2.003 -0.427 ----- -2.464 -5.193 -0.174 RESID 19 (E): 3.445 -0.293 ----- -2.068 -2.276 -0.149 RESID 20 (N): 0.536 -0.260 ----- -2.133 -4.219 -0.062 RESID 21 (A): 4.004 -0.277 ----- -1.419 -3.225 -0.012 RESID 22 (E): -1.032 -0.092 ----- -1.225 -1.701 0.023 RESID 23 (K): -0.632 -0.057 ----- -1.887 -0.505 -0.282 RESID 24 (N): -3.071 0.026 ----- -3.375 -3.631 -0.027 RESID 25 (T): -0.809 -0.046 ----- -2.287 -2.426 -0.702 RESID 26 (V): 2.961 0.263 ----- -2.608 -1.642 -0.248 RESID 27 (V): 3.096 0.112 ----- -2.785 -0.594 -0.108 RESID 28 (T): 0.866 0.438 ----- -2.069 -2.475 -0.201 RESID 29 (K): 3.963 0.320 ----- -3.450 -1.338 0.055 RESID 30 (T): 4.230 0.320 ----- -2.014 -4.223 0.654 RESID 31 (L): 5.677 0.111 ----- -2.401 -1.127 0.494 RESID 32 (V): 7.454 0.181 ----- -1.206 -3.264 0.824 RESID 33 (L): 4.324 0.150 ----- -1.494 -3.857 0.002 RESID 34 (P): ----- -0.032 ----- -1.781 -2.897 ----- RESID 35 (K): 9.183 0.043 ----- -2.035 -2.517 0.433 RESID 36 (S): 5.737 0.073 ----- -1.733 -0.671 0.517 RESID 37 (D): 0.146 0.173 ----- -1.732 -2.610 0.166 RESID 38 (D): -0.246 -0.068 ----- -3.611 -4.779 -0.481 RESID 39 (G): -3.257 ----- ----- -2.158 ----- -0.255 RESID 40 (S): 0.542 0.183 ----- -2.080 -1.653 0.408 RESID 41 (Q): -2.241 0.303 ----- -2.147 -1.182 0.005 RESID 42 (Q): 5.820 0.925 ----- -2.488 0.306 0.580 RESID 43 (T): 7.497 0.621 ----- -2.649 -3.270 0.487 RESID 44 (Q): 4.582 0.430 ----- -3.512 -3.972 0.838 RESID 45 (T): 4.307 0.067 ----- -0.662 -3.179 0.185 RESID 46 (I): 8.363 -0.064 ----- -1.989 -1.835 0.486 RESID 47 (T): 1.688 0.562 ----- -2.608 -2.454 0.110 RESID 48 (Y): 6.893 0.215 ----- -2.833 -1.481 0.768 RESID 49 (K): 4.879 0.081 ----- -3.006 -1.338 -0.244 RESID 50 (D): 8.829 -0.493 ----- -0.659 -6.222 0.909 RESID 51 (K): 6.884 0.073 ----- -2.568 -4.328 0.248 RESID 52 (T): 5.297 0.147 ----- -1.668 -2.327 0.887 RESID 53 (F): 4.480 -0.135 ----- -1.305 0.593 0.443 RESID 54 (L): -0.336 0.407 ----- -1.720 -1.901 0.759 RESID 55 (S): 4.368 -0.115 ----- -1.888 -2.797 0.867 RESID 56 (L): 1.139 0.188 ----- -2.902 -0.597 -0.159 RESID 57 (A): 0.824 0.161 ----- -1.485 -2.021 -0.047 RESID 58 (I): 0.216 -0.020 ----- -2.206 -1.015 1.001 RESID 59 (Q): 5.573 0.301 ----- -3.158 -2.415 0.799 RESID 60 (Q): 9.831 0.489 ----- -2.589 -3.644 0.274 RESID 61 (K): 5.378 0.248 ----- -2.950 -2.936 0.669 RESID 62 (R): 2.124 -0.025 ----- -1.684 -3.108 0.438 RESID 63 (P): ----- 0.198 ----- -3.121 -2.323 ----- RESID 64 (V): 3.551 -0.123 ----- -2.428 -1.868 -0.635 RESID 65 (S): 7.566 -0.240 ----- -2.332 -3.513 -0.000 RESID 66 (D): 1.169 -0.019 ----- -2.300 -2.974 0.157 RESID 67 (E): 3.307 0.123 ----- -1.671 -2.764 0.057 RESID 68 (L): 5.657 -0.010 ----- -1.545 -1.915 0.103 RESID 69 (K): 2.413 -0.009 ----- -2.483 -1.956 0.032 RESID 70 (T): 0.926 0.090 ----- -2.594 -2.528 0.356 RESID 71 (Y): 3.830 0.001 ----- -1.809 -1.870 0.257 RESID 72 (I): 4.325 0.004 ----- -2.580 -1.800 0.261 RESID 73 (D): 5.759 -0.024 ----- -1.791 -2.922 0.679 RESID 74 (Q): 0.051 -0.006 ----- -3.361 -2.180 -0.226 RESID 75 (H): 0.797 0.050 ----- -2.500 -3.964 0.215 RESID 76 (G): 7.582 ----- ----- -2.731 ----- 1.293 RESID 77 (V): 3.041 -0.040 ----- -0.704 -2.237 0.235 RESID 78 (E): 6.275 0.118 ----- -1.472 -2.757 -0.066 RESID 79 (E): 4.154 -0.155 ----- -2.211 -2.955 1.461 RESID 80 (T): 3.573 0.068 ----- -0.817 -4.173 -0.595 RESID 81 (Q): 3.950 0.105 ----- -2.380 -2.257 0.415 RESID 82 (K): 1.714 0.084 ----- -1.327 -1.794 -0.387 RESID 83 (A): 4.236 0.188 ----- -2.032 -2.549 0.181 RESID 84 (L): 5.132 0.189 ----- -1.778 -2.180 1.305 RESID 85 (L): 3.446 0.238 ----- -2.037 -1.749 0.317 RESID 86 (E): 5.694 0.125 ----- -2.024 -2.819 -0.209 RESID 87 (A): 2.121 -0.099 ----- -1.975 -3.165 0.192 RESID 88 (E): 2.590 0.087 ----- -2.310 -1.022 -0.105 RESID 89 (E): 2.311 -0.104 ----- -2.424 -2.249 -0.025 RESID 90 (K): 1.746 0.040 ----- -2.680 -1.809 -0.084 RESID 91 (D): 1.661 0.081 ----- -2.319 -2.133 -0.294 RESID 92 (K): 0.767 0.125 ----- -2.388 -2.465 0.131 RESID 93 (S): 4.693 0.114 ----- -1.165 -2.761 0.003 RESID 94 (I): 7.763 -0.414 ----- -1.177 -4.177 -0.023 RESID 95 (I): 2.037 0.083 ----- -3.146 -1.674 -0.019 RESID 96 (E): -0.410 0.061 ----- -2.668 -1.950 -0.551 RESID 97 (A): 3.913 -0.325 ----- -0.604 -3.386 -0.087 RESID 98 (R): -3.115 -0.028 ----- -1.831 -1.434 0.084 RESID 99 (K): 1.805 0.160 ----- -2.697 -1.856 -0.289 RESID 100 (L): 4.692 0.126 ----- -3.130 -3.144 0.184 RESID 101 (A): 6.999 -0.159 ----- -2.508 -3.250 -0.758 RESID 102 (G): 5.458 ----- ----- -0.891 ----- 0.507 RESID 103 (F): -0.080 -0.156 ----- -2.218 0.206 -0.187 RESID 104 (K): 3.398 -0.116 ----- -2.345 -0.826 -1.252 RESID 105 (L): 4.484 0.099 ----- -2.381 -1.452 0.348 RESID 106 (E): 4.660 0.269 ----- -2.418 -1.484 -0.105 RESID 107 (T): 13.234 0.610 ----- -2.458 -3.174 0.986 RESID 108 (K): 8.177 0.333 ----- -3.448 -0.736 0.313 RESID 109 (L): 2.470 0.268 ----- -2.331 -2.096 -0.423 RESID 110 (L): 1.345 -0.117 ----- -2.710 -2.224 -0.306 RESID 111 (S): 3.628 0.043 ----- -4.235 -2.921 0.783 RESID 112 (A): -5.102 -0.002 ----- -3.178 -1.885 -0.161 RESID 113 (T): -0.496 0.173 ----- -3.256 -1.846 0.335 RESID 114 (E): 5.242 -0.126 ----- -1.951 -1.489 -0.368 RESID 115 (L): 8.575 -0.184 ----- -1.536 -1.663 0.155 RESID 116 (Q): 6.869 0.488 ----- -2.447 -1.122 0.194 RESID 117 (T): 5.493 0.202 ----- -2.069 -3.002 0.110 RESID 118 (T): 10.375 0.162 ----- -2.179 -4.766 1.009 RESID 119 (T): 8.711 0.209 ----- -2.687 -3.462 0.255 RESID 120 (S): 3.539 0.513 ----- -2.969 -1.290 0.080 RESID 121 (F): -3.352 0.176 ----- -3.090 1.494 -0.156 RESID 122 (D): -0.496 -0.020 ----- -2.841 -2.450 0.148 RESID 123 (F): -1.076 0.469 ----- -3.780 -3.615 -0.104 RESID 124 (Q): 2.765 0.145 ----- -1.964 -1.310 0.586 RESID 125 (V): -2.080 0.090 ----- -1.537 -0.640 -0.587 RESID 126 (L): 2.382 -0.179 ----- -0.967 -1.198 0.479 RESID 127 (D): 0.355 0.100 ----- -4.122 -2.160 0.087 RESID 128 (V): 5.474 -0.134 ----- -2.362 -2.505 0.351 RESID 129 (K): 6.364 -0.016 ----- -1.703 -3.019 -0.145 RESID 130 (K): 5.477 -0.311 ----- -0.641 -3.625 -0.290 RESID 131 (A): -0.596 -0.073 ----- -3.010 -1.781 0.312 RESID 132 (S): -1.023 0.013 ----- -1.797 -1.886 0.249 RESID 133 (Q): -0.426 0.223 ----- -3.359 -1.870 -0.376 RESID 134 (L): 2.603 0.099 ----- -2.042 -3.219 -0.020 RESID 135 (E): 2.656 -0.004 ----- -1.900 -2.463 0.097 RESID 136 (H): 0.345 -0.039 ----- -1.730 -1.613 0.497 RESID 137 (L): -0.363 0.093 ----- -1.921 -3.592 -0.548 RESID 138 (K): 5.218 0.023 ----- -1.555 -2.022 -0.081 RESID 139 (N): 1.808 0.086 ----- -2.143 -2.961 0.137 RESID 140 (I): 0.453 -0.037 ----- -2.486 -2.267 0.410 RESID 141 (G): -5.434 ----- ----- -0.131 ----- -0.924 RESID 142 (L): 0.590 -0.246 ----- -2.006 -1.494 1.081 RESID 143 (E): -1.497 -0.183 ----- -1.986 -2.536 0.068 RESID 144 (N): 2.397 -0.059 ----- -2.089 -2.241 -0.499 RESID 145 (L): 3.853 0.020 ----- -0.850 -2.211 0.650 RESID 146 (L): -0.370 0.049 ----- -2.254 -2.398 -0.513 RESID 147 (K): 2.301 -0.109 ----- -1.286 -2.360 -0.282 RESID 148 (N): 2.071 0.095 ----- -2.235 -1.239 0.164 RESID 149 (E): 4.563 0.071 ----- -2.246 -2.604 0.101 RESID 150 (P): ----- 1.108 ----- -0.484 -2.788 ----- RESID 151 (S): 3.213 -0.582 ----- 2.598 -2.862 0.574 RESID 152 (K): 4.731 -0.067 ----- -2.348 -2.850 -0.802 RESID 153 (Y): 5.506 -0.182 ----- 0.560 -1.121 -0.170 RESID 154 (I): -0.317 0.189 ----- -1.949 -1.468 0.286 RESID 155 (S): 3.830 -0.089 ----- -0.248 -2.490 -0.090 RESID 156 (D): 2.535 -0.100 ----- -2.390 -3.039 0.817 RESID 157 (R): 1.115 0.140 ----- -3.006 -1.779 -0.146 RESID 158 (L): 4.523 -0.067 ----- -3.053 -1.588 0.863 RESID 159 (A): 3.621 0.254 ----- -2.810 -2.614 0.339 RESID 160 (N): 2.565 0.443 ----- -3.451 -1.364 -0.912 RESID 161 (G): 3.556 ----- ----- -1.010 ----- 0.121 RESID 162 (A): 0.399 -0.139 ----- -1.852 -2.954 -0.077 RESID 163 (T): 0.416 0.074 ----- -2.861 -2.008 0.057 RESID 164 (E): 5.542 0.311 ----- -1.493 -2.485 0.235 DATA CS_STAT_INFO N RMS: 4.302 ppm Count: 158 Average Difference: -3.038 +/- 3.055 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 157 Average Difference: -0.032 +/- 0.269 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: 2.281 ppm Count: 163 Average Difference: 2.116 +/- 0.855 ppm DATA CS_STAT_INFO CB RMS: 2.697 ppm Count: 158 Average Difference: 2.441 +/- 1.150 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 158 Average Difference: -0.092 +/- 0.470 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.675 4.675 5.194 -0.519 RESID 2 (P): CA 60.808 60.808 62.809 -2.001 RESID 2 (P): CB 30.070 30.070 33.704 -3.634 RESID 3 (A): N 126.741 126.741 123.371 3.370 RESID 3 (A): HA 4.494 4.494 4.567 -0.073 RESID 3 (A): CA 50.202 50.202 51.603 -1.401 RESID 3 (A): CB 16.818 16.818 20.022 -3.204 RESID 3 (A): H 8.440 8.440 8.248 0.192 RESID 4 (T): N 116.015 116.015 113.781 2.234 RESID 4 (T): HA 4.393 4.393 4.337 0.056 RESID 4 (T): CA 59.148 59.148 61.735 -2.587 RESID 4 (T): CB 67.580 67.580 69.359 -1.779 RESID 4 (T): H 8.050 8.050 7.905 0.145 RESID 5 (K): N 126.350 126.350 121.596 4.754 RESID 5 (K): HA 4.505 4.505 4.369 0.136 RESID 5 (K): CA 53.917 53.917 56.776 -2.858 RESID 5 (K): CB 30.684 30.684 32.880 -2.196 RESID 5 (K): H 8.332 8.332 8.567 -0.235 RESID 6 (T): N 118.124 118.124 114.085 4.039 RESID 6 (T): HA 4.440 4.440 4.566 -0.126 RESID 6 (T): CA 59.282 59.282 61.532 -2.250 RESID 6 (T): CB 67.685 67.685 70.036 -2.351 RESID 6 (T): H 8.283 8.283 8.141 0.142 RESID 7 (E): N 125.934 125.934 123.327 2.607 RESID 7 (E): HA 4.344 4.344 4.852 -0.508 RESID 7 (E): CA 54.181 54.181 55.564 -1.383 RESID 7 (E): CB 27.816 27.816 32.962 -5.146 RESID 7 (E): H 8.487 8.487 8.609 -0.122 RESID 8 (K): N 123.945 123.945 120.422 3.523 RESID 8 (K): CA 53.935 53.935 55.836 -1.901 RESID 8 (K): CB 30.565 30.565 33.996 -3.431 RESID 8 (K): H 8.278 8.278 8.234 0.044 RESID 9 (D): N 123.624 123.624 120.697 2.927 RESID 9 (D): HA 4.339 4.339 4.887 -0.548 RESID 9 (D): CA 52.123 52.123 53.817 -1.694 RESID 9 (D): CB 38.933 38.933 41.780 -2.847 RESID 9 (D): H 8.277 8.277 8.480 -0.203 RESID 10 (T): N 116.812 116.812 117.545 -0.733 RESID 10 (T): HA 4.349 4.349 4.596 -0.247 RESID 10 (T): CA 59.634 59.634 62.537 -2.903 RESID 10 (T): CB 67.254 67.254 69.608 -2.354 RESID 10 (T): H 8.049 8.049 8.477 -0.428 RESID 11 (L): N 126.610 126.610 124.904 1.706 RESID 11 (L): HA 4.392 4.392 4.850 -0.458 RESID 11 (L): CA 53.078 53.078 54.396 -1.318 RESID 11 (L): CB 39.633 39.633 44.316 -4.684 RESID 11 (L): H 8.191 8.191 8.338 -0.147 RESID 12 (Q): N 123.274 123.274 120.596 2.678 RESID 12 (Q): HA 4.382 4.382 4.934 -0.552 RESID 12 (Q): CA 53.574 53.574 54.891 -1.317 RESID 12 (Q): CB 26.803 26.803 31.368 -4.565 RESID 12 (Q): H 8.280 8.280 8.580 -0.300 RESID 13 (S): N 119.027 119.027 114.819 4.208 RESID 13 (S): HA 4.471 4.471 5.320 -0.849 RESID 13 (S): CA 55.869 55.869 57.790 -1.921 RESID 13 (S): CB 61.424 61.424 65.535 -4.111 RESID 13 (S): H 8.178 8.178 8.698 -0.520 RESID 14 (A): N 128.314 128.314 123.424 4.890 RESID 14 (A): HA 4.434 4.434 5.049 -0.615 RESID 14 (A): CA 49.696 49.696 51.635 -1.939 RESID 14 (A): CB 17.081 17.081 19.888 -2.807 RESID 14 (A): H 8.195 8.195 8.518 -0.323 RESID 15 (L): N 125.175 125.175 122.398 2.777 RESID 15 (L): HA 4.640 4.640 4.789 -0.149 RESID 15 (L): CA 50.604 50.604 53.967 -3.362 RESID 15 (L): CB 39.467 39.467 41.760 -2.293 RESID 15 (L): H 8.050 8.050 8.797 -0.747 RESID 16 (P): HA 4.504 4.504 4.653 -0.149 RESID 16 (P): CA 60.631 60.631 62.667 -2.036 RESID 16 (P): CB 29.658 29.658 32.560 -2.902 RESID 17 (V): N 123.223 123.223 117.027 6.196 RESID 17 (V): HA 4.134 4.134 4.685 -0.551 RESID 17 (V): CA 59.827 59.827 61.093 -1.266 RESID 17 (V): CB 30.377 30.377 33.864 -3.487 RESID 17 (V): H 8.134 8.134 8.358 -0.224 RESID 18 (I): N 127.777 127.777 120.028 7.749 RESID 18 (I): HA 4.243 4.243 4.582 -0.339 RESID 18 (I): CA 58.322 58.322 60.551 -2.229 RESID 18 (I): CB 36.254 36.254 40.832 -4.578 RESID 18 (I): H 8.187 8.187 8.856 -0.669 RESID 19 (E): N 128.148 128.148 123.240 4.908 RESID 19 (E): HA 4.337 4.337 4.887 -0.550 RESID 19 (E): CA 54.091 54.091 55.599 -1.508 RESID 19 (E): CB 28.176 28.176 32.056 -3.881 RESID 19 (E): H 8.475 8.475 8.706 -0.231 RESID 20 (N): N 122.788 122.788 117.137 5.651 RESID 20 (N): HA 4.695 4.695 4.857 -0.162 RESID 20 (N): CA 50.822 50.822 52.876 -2.054 RESID 20 (N): CB 36.366 36.366 40.605 -4.239 RESID 20 (N): H 8.477 8.477 8.420 0.057 RESID 21 (A): N 127.253 127.253 123.451 3.802 RESID 21 (A): HA 4.321 4.321 4.381 -0.060 RESID 21 (A): CA 50.688 50.688 53.136 -2.448 RESID 21 (A): CB 16.913 16.913 18.940 -2.027 RESID 21 (A): H 8.325 8.325 8.654 -0.329 RESID 22 (E): N 122.044 122.044 118.011 4.033 RESID 22 (E): HA 4.293 4.293 4.238 0.055 RESID 22 (E): CA 54.583 54.583 57.305 -2.722 RESID 22 (E): CB 27.285 27.285 29.573 -2.288 RESID 22 (E): H 8.415 8.415 8.449 -0.034 RESID 23 (K): N 123.622 123.622 118.634 4.988 RESID 23 (K): HA 4.325 4.325 4.478 -0.153 RESID 23 (K): CA 54.496 54.496 55.493 -0.997 RESID 23 (K): CB 30.653 30.653 34.207 -3.554 RESID 23 (K): H 8.127 8.127 7.669 0.458 RESID 24 (N): N 120.652 120.652 118.869 1.783 RESID 24 (N): HA 4.841 4.841 4.717 0.124 RESID 24 (N): CA 50.663 50.663 52.921 -2.258 RESID 24 (N): CB 36.775 36.775 39.511 -2.736 RESID 24 (N): H 8.424 8.424 8.543 -0.119 RESID 25 (T): N 117.102 117.102 115.545 1.557 RESID 25 (T): HA 4.367 4.367 4.144 0.223 RESID 25 (T): CA 59.500 59.500 62.144 -2.644 RESID 25 (T): CB 67.610 67.610 69.044 -1.435 RESID 25 (T): H 7.852 7.852 8.427 -0.575 RESID 26 (V): N 126.491 126.491 127.056 -0.565 RESID 26 (V): HA 4.167 4.167 4.027 0.140 RESID 26 (V): CA 60.193 60.193 62.482 -2.289 RESID 26 (V): CB 29.605 29.605 30.453 -0.848 RESID 26 (V): H 8.080 8.080 8.369 -0.289 RESID 27 (V): N 132.992 132.992 131.008 1.984 RESID 27 (V): HA 4.081 4.081 3.923 0.158 RESID 27 (V): CA 58.984 58.984 62.944 -3.960 RESID 27 (V): CB 31.540 31.540 31.862 -0.322 RESID 27 (V): H 8.830 8.830 8.775 0.055 RESID 28 (T): N 123.576 123.576 123.136 0.440 RESID 28 (T): HA 5.553 5.553 4.795 0.758 RESID 28 (T): CA 58.738 58.738 61.427 -2.689 RESID 28 (T): CB 68.443 68.443 69.454 -1.011 RESID 28 (T): H 8.165 8.165 8.393 -0.228 RESID 29 (K): N 129.099 129.099 127.534 1.565 RESID 29 (K): HA 4.942 4.942 4.579 0.363 RESID 29 (K): CA 51.779 51.779 55.583 -3.804 RESID 29 (K): CB 35.096 35.096 34.167 0.929 RESID 29 (K): H 9.273 9.273 8.926 0.347 RESID 30 (T): N 123.510 123.510 115.990 7.520 RESID 30 (T): HA 5.428 5.428 4.989 0.439 RESID 30 (T): CA 59.784 59.784 61.681 -1.897 RESID 30 (T): CB 67.818 67.818 71.764 -3.946 RESID 30 (T): H 8.993 8.993 8.238 0.755 RESID 31 (L): N 128.293 128.293 125.138 3.155 RESID 31 (L): HA 5.220 5.220 4.952 0.268 RESID 31 (L): CA 50.055 50.055 53.396 -3.341 RESID 31 (L): CB 43.399 43.399 45.159 -1.760 RESID 31 (L): H 9.557 9.557 8.941 0.616 RESID 32 (V): N 126.919 126.919 125.631 1.288 RESID 32 (V): HA 4.451 4.451 4.135 0.316 RESID 32 (V): CA 59.664 59.664 61.598 -1.934 RESID 32 (V): CB 29.449 29.449 30.392 -0.943 RESID 32 (V): H 9.364 9.364 8.482 0.882 RESID 33 (L): N 133.503 133.503 129.971 3.532 RESID 33 (L): HA 4.556 4.556 4.574 -0.018 RESID 33 (L): CA 52.004 52.004 52.259 -0.255 RESID 33 (L): CB 36.847 36.847 41.168 -4.321 RESID 33 (L): H 8.587 8.587 8.117 0.470 RESID 34 (P): HA 4.481 4.481 4.448 0.033 RESID 34 (P): CA 60.445 60.445 62.627 -2.182 RESID 34 (P): CB 29.565 29.565 32.220 -2.655 RESID 35 (K): N 127.420 127.420 117.192 10.228 RESID 35 (K): HA 4.366 4.366 4.767 -0.401 RESID 35 (K): CA 55.119 55.119 54.236 0.883 RESID 35 (K): CB 30.594 30.594 34.927 -4.333 RESID 35 (K): H 8.666 8.666 8.227 0.439 RESID 36 (S): N 122.222 122.222 118.274 3.948 RESID 36 (S): HA 4.753 4.753 4.481 0.272 RESID 36 (S): CA 55.328 55.328 59.396 -4.068 RESID 36 (S): CB 61.728 61.728 61.318 0.410 RESID 36 (S): H 8.771 8.771 8.703 0.068 RESID 37 (D): N 126.346 126.346 124.361 1.985 RESID 37 (D): HA 4.454 4.454 4.302 0.152 RESID 37 (D): CA 54.616 54.616 57.882 -3.266 RESID 37 (D): CB 37.985 37.985 40.412 -2.427 RESID 37 (D): H 8.859 8.859 8.566 0.293 RESID 38 (D): N 119.171 119.171 119.639 -0.468 RESID 38 (D): HA 4.615 4.615 4.794 -0.179 RESID 38 (D): CA 50.788 50.788 54.099 -3.311 RESID 38 (D): CB 37.635 37.635 42.536 -4.901 RESID 38 (D): H 7.944 7.944 8.377 -0.433 RESID 39 (G): N 110.352 110.352 112.302 -1.950 RESID 39 (G): CA 42.761 42.761 45.329 -2.568 RESID 39 (G): H 8.145 8.145 8.301 -0.156 RESID 40 (S): N 120.090 120.090 121.142 -1.052 RESID 40 (S): HA 4.877 4.877 4.741 0.136 RESID 40 (S): CA 56.525 56.525 58.564 -2.039 RESID 40 (S): CB 62.245 62.245 63.177 -0.932 RESID 40 (S): H 8.344 8.344 8.126 0.218 RESID 41 (Q): N 122.551 122.551 126.083 -3.532 RESID 41 (Q): HA 4.927 4.927 4.793 0.134 RESID 41 (Q): CA 53.414 53.414 54.512 -1.098 RESID 41 (Q): CB 30.314 30.314 33.608 -3.295 RESID 41 (Q): H 8.627 8.627 9.179 -0.552 RESID 42 (Q): N 131.724 131.724 118.829 12.895 RESID 42 (Q): HA 5.611 5.611 5.214 0.397 RESID 42 (Q): CA 52.072 52.072 54.485 -2.413 RESID 42 (Q): CB 30.319 30.319 33.437 -3.118 RESID 42 (Q): H 9.189 9.189 8.781 0.408 RESID 43 (T): N 122.202 122.202 115.579 6.623 RESID 43 (T): HA 5.380 5.380 4.973 0.407 RESID 43 (T): CA 58.863 58.863 61.157 -2.294 RESID 43 (T): CB 68.893 68.893 72.536 -3.643 RESID 43 (T): H 9.139 9.139 8.394 0.745 RESID 44 (Q): N 127.190 127.190 122.183 5.007 RESID 44 (Q): HA 5.634 5.634 5.065 0.569 RESID 44 (Q): CA 51.668 51.668 54.705 -3.037 RESID 44 (Q): CB 28.910 28.910 32.849 -3.939 RESID 44 (Q): H 9.760 9.760 8.852 0.908 RESID 45 (T): N 123.479 123.479 120.245 3.234 RESID 45 (T): HA 5.421 5.421 4.941 0.480 RESID 45 (T): CA 60.071 60.071 62.337 -2.266 RESID 45 (T): CB 67.541 67.541 70.031 -2.490 RESID 45 (T): H 9.518 9.518 9.003 0.515 RESID 46 (I): N 133.908 133.908 125.609 8.299 RESID 46 (I): HA 5.003 5.003 4.857 0.146 RESID 46 (I): CA 58.471 58.471 60.690 -2.219 RESID 46 (I): CB 39.945 39.945 39.356 0.589 RESID 46 (I): H 9.830 9.830 9.265 0.565 RESID 47 (T): N 124.701 124.701 124.218 0.483 RESID 47 (T): HA 6.048 6.048 5.200 0.848 RESID 47 (T): CA 58.551 58.551 62.138 -3.587 RESID 47 (T): CB 67.819 67.819 69.477 -1.658 RESID 47 (T): H 8.843 8.843 8.727 0.116 RESID 48 (Y): N 127.369 127.369 122.245 5.124 RESID 48 (Y): HA 5.278 5.278 4.977 0.301 RESID 48 (Y): CA 53.729 53.729 56.558 -2.829 RESID 48 (Y): CB 39.432 39.432 41.517 -2.086 RESID 48 (Y): H 9.638 9.638 8.874 0.764 RESID 49 (K): N 122.138 122.138 117.887 4.251 RESID 49 (K): HA 4.656 4.656 4.708 -0.052 RESID 49 (K): CA 52.972 52.972 56.104 -3.132 RESID 49 (K): CB 33.603 33.603 34.791 -1.188 RESID 49 (K): H 8.560 8.560 8.901 -0.341 RESID 50 (D): N 130.208 130.208 120.343 9.865 RESID 50 (D): HA 4.304 4.304 4.771 -0.467 RESID 50 (D): CA 54.760 54.760 55.071 -0.311 RESID 50 (D): CB 37.339 37.339 42.834 -5.495 RESID 50 (D): H 9.597 9.597 8.414 1.183 RESID 51 (K): N 124.586 124.586 119.014 5.572 RESID 51 (K): HA 4.531 4.531 4.441 0.090 RESID 51 (K): CA 53.734 53.734 56.787 -3.053 RESID 51 (K): CB 30.395 30.395 34.270 -3.875 RESID 51 (K): H 8.450 8.450 8.198 0.252 RESID 52 (T): N 120.044 120.044 112.444 7.600 RESID 52 (T): HA 4.717 4.717 4.483 0.234 RESID 52 (T): CA 59.313 59.313 59.667 -0.354 RESID 52 (T): CB 68.815 68.815 70.171 -1.356 RESID 52 (T): H 8.658 8.658 7.525 1.133 RESID 53 (F): N 128.987 128.987 121.900 7.087 RESID 53 (F): HA 4.283 4.283 4.508 -0.225 RESID 53 (F): CA 57.989 57.989 59.062 -1.073 RESID 53 (F): CB 38.311 38.311 37.946 0.365 RESID 53 (F): H 9.218 9.218 8.794 0.424 RESID 54 (L): N 124.874 124.874 125.321 -0.447 RESID 54 (L): HA 4.929 4.929 4.292 0.637 RESID 54 (L): CA 54.241 54.241 56.070 -1.829 RESID 54 (L): CB 40.517 40.517 41.770 -1.254 RESID 54 (L): H 9.391 9.391 8.432 0.959 RESID 55 (S): N 115.516 115.516 107.825 7.691 RESID 55 (S): HA 5.194 5.194 5.190 0.004 RESID 55 (S): CA 55.818 55.818 57.781 -1.963 RESID 55 (S): CB 63.474 63.474 66.830 -3.356 RESID 55 (S): H 8.736 8.736 7.762 0.974 RESID 56 (L): N 124.352 124.352 122.945 1.407 RESID 56 (L): HA 5.543 5.543 5.359 0.184 RESID 56 (L): CA 51.637 51.637 54.326 -2.689 RESID 56 (L): CB 45.513 45.513 46.243 -0.730 RESID 56 (L): H 8.328 8.328 8.407 -0.079 RESID 57 (A): N 131.450 131.450 130.885 0.565 RESID 57 (A): HA 5.505 5.505 5.271 0.234 RESID 57 (A): CA 48.202 48.202 50.029 -1.827 RESID 57 (A): CB 18.964 18.964 20.556 -1.592 RESID 57 (A): H 9.208 9.208 8.282 0.926 RESID 58 (I): N 126.248 126.248 126.891 -0.643 RESID 58 (I): HA 4.784 4.784 4.453 0.331 RESID 58 (I): CA 58.247 58.247 61.779 -3.531 RESID 58 (I): CB 38.045 38.045 37.647 0.398 RESID 58 (I): H 9.597 9.597 8.582 1.015 RESID 59 (Q): N 132.065 132.065 127.345 4.720 RESID 59 (Q): HA 5.247 5.247 4.857 0.390 RESID 59 (Q): CA 52.164 52.164 55.470 -3.306 RESID 59 (Q): CB 29.661 29.661 31.664 -2.003 RESID 59 (Q): H 9.389 9.389 8.946 0.443 RESID 60 (Q): N 130.314 130.314 119.783 10.531 RESID 60 (Q): HA 5.209 5.209 5.047 0.162 RESID 60 (Q): CA 52.021 52.021 55.261 -3.240 RESID 60 (Q): CB 29.476 29.476 33.270 -3.793 RESID 60 (Q): H 9.471 9.471 8.878 0.593 RESID 61 (K): N 131.044 131.044 126.001 5.043 RESID 61 (K): HA 5.415 5.415 5.102 0.313 RESID 61 (K): CA 53.120 53.120 56.388 -3.268 RESID 61 (K): CB 32.417 32.417 36.335 -3.918 RESID 61 (K): H 8.893 8.893 9.180 -0.287 RESID 62 (R): N 125.397 125.397 122.047 3.350 RESID 62 (R): HA 5.003 5.003 4.931 0.072 RESID 62 (R): CA 51.091 51.091 53.041 -1.950 RESID 62 (R): CB 29.878 29.878 32.515 -2.637 RESID 62 (R): H 9.120 9.120 8.594 0.526 RESID 63 (P): HA 4.975 4.975 4.796 0.179 RESID 63 (P): CA 59.497 59.497 62.919 -3.421 RESID 63 (P): CB 29.884 29.884 32.392 -2.508 RESID 64 (V): N 121.305 121.305 115.828 5.477 RESID 64 (V): HA 4.024 4.024 4.270 -0.246 RESID 64 (V): CA 59.677 59.677 61.135 -1.458 RESID 64 (V): CB 30.365 30.365 32.981 -2.616 RESID 64 (V): H 7.520 7.520 7.951 -0.431 RESID 65 (S): N 123.215 123.215 114.145 9.070 RESID 65 (S): HA 4.521 4.521 4.724 -0.203 RESID 65 (S): CA 54.897 54.897 57.109 -2.212 RESID 65 (S): CB 62.564 62.564 65.655 -3.091 RESID 65 (S): H 8.080 8.080 8.114 -0.034 RESID 66 (D): N 123.802 123.802 122.995 0.807 RESID 66 (D): HA 4.429 4.429 4.519 -0.089 RESID 66 (D): CA 55.378 55.378 56.935 -1.557 RESID 66 (D): CB 38.038 38.038 40.810 -2.772 RESID 66 (D): H 8.900 8.900 8.794 0.106 RESID 67 (E): N 121.943 121.943 120.401 1.542 RESID 67 (E): HA 4.189 4.189 4.044 0.145 RESID 67 (E): CA 57.440 57.440 59.630 -2.190 RESID 67 (E): CB 26.785 26.785 29.418 -2.633 RESID 67 (E): H 8.717 8.717 8.618 0.099 RESID 68 (L): N 125.458 125.458 119.540 5.918 RESID 68 (L): HA 4.343 4.343 4.162 0.181 RESID 68 (L): CA 54.472 54.472 57.705 -3.233 RESID 68 (L): CB 39.404 39.404 41.093 -1.690 RESID 68 (L): H 7.820 7.820 7.996 -0.176 RESID 69 (K): N 123.868 123.868 119.252 4.616 RESID 69 (K): HA 4.006 4.006 4.105 -0.099 RESID 69 (K): CA 57.617 57.617 59.302 -1.685 RESID 69 (K): CB 30.037 30.037 32.093 -2.056 RESID 69 (K): H 8.690 8.690 7.974 0.716 RESID 70 (T): N 117.109 117.109 117.142 -0.033 RESID 70 (T): HA 4.088 4.088 4.027 0.061 RESID 70 (T): CA 63.879 63.879 67.021 -3.142 RESID 70 (T): CB 66.383 66.383 68.915 -2.531 RESID 70 (T): H 7.935 7.935 7.699 0.236 RESID 71 (Y): N 127.006 127.006 123.705 3.301 RESID 71 (Y): HA 4.205 4.205 4.233 -0.028 RESID 71 (Y): CA 60.225 60.225 62.135 -1.910 RESID 71 (Y): CB 36.545 36.545 38.420 -1.875 RESID 71 (Y): H 7.683 7.683 8.209 -0.526 RESID 72 (I): N 125.064 125.064 118.540 6.524 RESID 72 (I): HA 3.679 3.679 3.816 -0.137 RESID 72 (I): CA 62.895 62.895 64.870 -1.975 RESID 72 (I): CB 36.276 36.276 37.849 -1.573 RESID 72 (I): H 9.083 9.083 8.893 0.191 RESID 73 (D): N 124.900 124.900 119.940 4.960 RESID 73 (D): HA 4.389 4.389 4.507 -0.118 RESID 73 (D): CA 55.038 55.038 56.598 -1.560 RESID 73 (D): CB 38.107 38.107 40.979 -2.872 RESID 73 (D): H 8.751 8.751 7.613 1.138 RESID 74 (Q): N 117.025 117.025 117.403 -0.378 RESID 74 (Q): HA 4.138 4.138 4.028 0.110 RESID 74 (Q): CA 54.810 54.810 58.533 -3.723 RESID 74 (Q): CB 27.564 27.564 29.538 -1.974 RESID 74 (Q): H 7.447 7.447 8.084 -0.637 RESID 75 (H): N 116.494 116.494 114.775 1.719 RESID 75 (H): HA 4.716 4.716 4.513 0.203 RESID 75 (H): CA 54.066 54.066 56.683 -2.617 RESID 75 (H): CB 28.302 28.302 32.742 -4.441 RESID 75 (H): H 8.402 8.402 8.240 0.162 RESID 76 (G): N 112.564 112.564 105.791 6.773 RESID 76 (G): CA 41.896 41.896 44.462 -2.566 RESID 76 (G): H 9.091 9.091 7.553 1.538 RESID 77 (V): N 124.763 124.763 122.403 2.360 RESID 77 (V): HA 3.565 3.565 3.726 -0.161 RESID 77 (V): CA 64.951 64.951 65.690 -0.739 RESID 77 (V): CB 29.838 29.838 32.053 -2.215 RESID 77 (V): H 8.927 8.927 8.873 0.054 RESID 78 (E): N 124.388 124.388 119.061 5.327 RESID 78 (E): HA 4.148 4.148 4.037 0.111 RESID 78 (E): CA 58.316 58.316 59.961 -1.645 RESID 78 (E): CB 26.459 26.459 28.541 -2.082 RESID 78 (E): H 8.781 8.781 8.561 0.220 RESID 79 (E): N 121.887 121.887 118.468 3.419 RESID 79 (E): HA 4.188 4.188 4.191 -0.003 RESID 79 (E): CA 56.545 56.545 59.669 -3.124 RESID 79 (E): CB 27.033 27.033 29.301 -2.268 RESID 79 (E): H 9.231 9.231 8.095 1.136 RESID 80 (T): N 120.781 120.781 116.632 4.149 RESID 80 (T): HA 4.059 4.059 4.108 -0.049 RESID 80 (T): CA 65.487 65.487 66.799 -1.312 RESID 80 (T): CB 64.369 64.369 68.647 -4.279 RESID 80 (T): H 7.858 7.858 8.444 -0.586 RESID 81 (Q): N 125.303 125.303 121.316 3.987 RESID 81 (Q): HA 4.044 4.044 3.977 0.067 RESID 81 (Q): CA 56.969 56.969 58.741 -1.772 RESID 81 (Q): CB 26.077 26.077 28.311 -2.234 RESID 81 (Q): H 8.765 8.765 8.332 0.433 RESID 82 (K): N 120.458 120.458 119.444 1.014 RESID 82 (K): HA 4.089 4.089 4.040 0.049 RESID 82 (K): CA 57.312 57.312 58.936 -1.624 RESID 82 (K): CB 30.154 30.154 32.078 -1.925 RESID 82 (K): H 7.521 7.521 7.539 -0.018 RESID 83 (A): N 125.234 125.234 121.608 3.626 RESID 83 (A): HA 4.217 4.217 4.101 0.116 RESID 83 (A): CA 52.442 52.442 54.500 -2.058 RESID 83 (A): CB 15.287 15.287 18.135 -2.848 RESID 83 (A): H 7.782 7.782 8.055 -0.273 RESID 84 (L): N 123.348 123.348 118.929 4.419 RESID 84 (L): HA 4.058 4.058 3.890 0.168 RESID 84 (L): CA 55.499 55.499 57.678 -2.179 RESID 84 (L): CB 39.308 39.308 41.152 -1.844 RESID 84 (L): H 8.590 8.590 7.268 1.322 RESID 85 (L): N 122.872 122.872 118.216 4.656 RESID 85 (L): HA 4.170 4.170 3.939 0.231 RESID 85 (L): CA 55.396 55.396 57.063 -1.667 RESID 85 (L): CB 38.741 38.741 39.986 -1.245 RESID 85 (L): H 7.892 7.892 7.631 0.261 RESID 86 (E): N 122.713 122.713 118.799 3.914 RESID 86 (E): HA 4.085 4.085 3.992 0.093 RESID 86 (E): CA 56.745 56.745 58.941 -2.196 RESID 86 (E): CB 26.903 26.903 29.648 -2.745 RESID 86 (E): H 8.124 8.124 7.812 0.312 RESID 87 (A): N 123.163 123.163 121.932 1.231 RESID 87 (A): HA 4.141 4.141 4.151 -0.010 RESID 87 (A): CA 52.268 52.268 54.463 -2.195 RESID 87 (A): CB 15.632 15.632 19.270 -3.638 RESID 87 (A): H 7.765 7.765 7.468 0.297 RESID 88 (E): N 121.945 121.945 119.117 2.828 RESID 88 (E): HA 4.084 4.084 4.058 0.026 RESID 88 (E): CA 56.935 56.935 58.887 -1.952 RESID 88 (E): CB 28.027 28.027 29.369 -1.342 RESID 88 (E): H 7.846 7.846 8.118 -0.272 RESID 89 (E): N 117.978 117.978 118.296 -0.318 RESID 89 (E): HA 4.093 4.093 4.194 -0.101 RESID 89 (E): CA 55.214 55.214 58.520 -3.306 RESID 89 (E): CB 27.407 27.407 29.292 -1.885 RESID 89 (E): H 7.634 7.634 8.282 -0.648 RESID 90 (K): N 117.519 117.519 117.673 -0.154 RESID 90 (K): HA 4.431 4.431 4.335 0.096 RESID 90 (K): CA 53.018 53.018 55.876 -2.858 RESID 90 (K): CB 31.031 31.031 33.469 -2.438 RESID 90 (K): H 7.247 7.247 7.628 -0.381 RESID 91 (D): N 124.888 124.888 122.671 2.217 RESID 91 (D): HA 4.683 4.683 4.560 0.123 RESID 91 (D): CA 51.199 51.199 54.070 -2.871 RESID 91 (D): CB 39.581 39.581 42.515 -2.934 RESID 91 (D): H 7.370 7.370 7.654 -0.284 RESID 92 (K): N 129.311 129.311 126.781 2.530 RESID 92 (K): HA 4.013 4.013 3.945 0.068 RESID 92 (K): CA 57.216 57.216 59.735 -2.519 RESID 92 (K): CB 30.015 30.015 32.498 -2.483 RESID 92 (K): H 8.795 8.795 8.853 -0.058 RESID 93 (S): N 118.112 118.112 114.401 3.711 RESID 93 (S): HA 4.439 4.439 4.226 0.213 RESID 93 (S): CA 58.945 58.945 61.704 -2.759 RESID 93 (S): CB 60.278 60.278 62.900 -2.622 RESID 93 (S): H 8.488 8.488 8.154 0.334 RESID 94 (I): N 128.950 128.950 123.151 5.799 RESID 94 (I): HA 3.482 3.482 3.399 0.083 RESID 94 (I): CA 62.349 62.349 65.032 -2.683 RESID 94 (I): CB 34.753 34.753 37.801 -3.048 RESID 94 (I): H 7.722 7.722 7.350 0.372 RESID 95 (I): N 123.598 123.598 119.892 3.706 RESID 95 (I): HA 3.595 3.595 3.513 0.082 RESID 95 (I): CA 62.747 62.747 65.478 -2.731 RESID 95 (I): CB 35.972 35.972 37.540 -1.568 RESID 95 (I): H 8.378 8.378 8.125 0.253 RESID 96 (E): N 118.317 118.317 118.657 -0.340 RESID 96 (E): HA 3.984 3.984 3.926 0.058 RESID 96 (E): CA 56.495 56.495 59.419 -2.924 RESID 96 (E): CB 27.173 27.173 29.191 -2.018 RESID 96 (E): H 7.680 7.680 7.914 -0.234 RESID 97 (A): N 124.797 124.797 121.484 3.313 RESID 97 (A): HA 3.825 3.825 3.852 -0.027 RESID 97 (A): CA 52.297 52.297 54.359 -2.062 RESID 97 (A): CB 14.989 14.989 17.473 -2.484 RESID 97 (A): H 7.383 7.383 7.412 -0.029 RESID 98 (R): N 115.469 115.469 116.093 -0.624 RESID 98 (R): HA 4.306 4.306 4.355 -0.049 RESID 98 (R): CA 56.490 56.490 57.649 -1.159 RESID 98 (R): CB 28.238 28.238 29.754 -1.516 RESID 98 (R): H 8.229 8.229 8.187 0.042 RESID 99 (K): N 120.219 120.219 118.428 1.791 RESID 99 (K): HA 4.258 4.258 4.103 0.155 RESID 99 (K): CA 55.241 55.241 57.799 -2.558 RESID 99 (K): CB 30.496 30.496 32.482 -1.986 RESID 99 (K): H 7.270 7.270 7.429 -0.159 RESID 100 (L): N 123.800 123.800 118.757 5.043 RESID 100 (L): HA 4.341 4.341 4.290 0.051 RESID 100 (L): CA 52.079 52.079 54.902 -2.823 RESID 100 (L): CB 39.131 39.131 42.358 -3.227 RESID 100 (L): H 7.837 7.837 7.519 0.318 RESID 101 (A): N 130.512 130.512 123.285 7.227 RESID 101 (A): HA 4.376 4.376 4.508 -0.132 RESID 101 (A): CA 50.404 50.404 52.895 -2.491 RESID 101 (A): CB 15.796 15.796 19.023 -3.227 RESID 101 (A): H 8.213 8.213 8.923 -0.710 RESID 102 (G): N 110.659 110.659 105.182 5.477 RESID 102 (G): CA 43.893 43.893 44.709 -0.816 RESID 102 (G): H 8.738 8.738 8.115 0.623 RESID 103 (F): N 123.097 123.097 122.548 0.549 RESID 103 (F): HA 5.220 5.220 5.506 -0.286 RESID 103 (F): CA 53.768 53.768 56.077 -2.309 RESID 103 (F): CB 40.574 40.574 41.571 -0.997 RESID 103 (F): H 7.514 7.514 7.611 -0.097 RESID 104 (K): N 130.652 130.652 126.801 3.851 RESID 104 (K): HA 4.120 4.120 4.235 -0.115 RESID 104 (K): CA 52.979 52.979 53.917 -0.938 RESID 104 (K): CB 34.237 34.237 36.259 -2.022 RESID 104 (K): H 7.473 7.473 8.629 -1.156 RESID 105 (L): N 127.372 127.372 122.367 5.005 RESID 105 (L): HA 4.996 4.996 5.063 -0.067 RESID 105 (L): CA 51.736 51.736 54.000 -2.264 RESID 105 (L): CB 43.964 43.964 45.220 -1.256 RESID 105 (L): H 8.393 8.393 8.029 0.364 RESID 106 (E): N 129.358 129.358 124.072 5.286 RESID 106 (E): HA 4.844 4.844 4.789 0.055 RESID 106 (E): CA 52.790 52.790 54.628 -1.838 RESID 106 (E): CB 31.628 31.628 33.788 -2.160 RESID 106 (E): H 8.849 8.849 9.308 -0.459 RESID 107 (T): N 131.118 131.118 113.394 17.724 RESID 107 (T): HA 5.110 5.110 4.997 0.113 RESID 107 (T): CA 59.832 59.832 61.083 -1.251 RESID 107 (T): CB 66.671 66.671 71.782 -5.111 RESID 107 (T): H 9.433 9.433 8.358 1.075 RESID 108 (K): N 129.114 129.114 123.551 5.563 RESID 108 (K): HA 4.824 4.824 4.812 0.012 RESID 108 (K): CA 52.194 52.194 55.139 -2.945 RESID 108 (K): CB 34.388 34.388 36.234 -1.846 RESID 108 (K): H 9.410 9.410 9.100 0.310 RESID 109 (L): N 129.323 129.323 127.180 2.143 RESID 109 (L): HA 4.704 4.704 4.533 0.171 RESID 109 (L): CA 52.108 52.108 54.037 -1.929 RESID 109 (L): CB 39.655 39.655 41.463 -1.808 RESID 109 (L): H 8.862 8.862 9.451 -0.589 RESID 110 (L): N 129.123 129.123 127.008 2.115 RESID 110 (L): HA 4.223 4.223 4.296 -0.073 RESID 110 (L): CA 53.782 53.782 56.889 -3.107 RESID 110 (L): CB 40.661 40.661 42.676 -2.015 RESID 110 (L): H 8.373 8.373 8.396 -0.023 RESID 111 (S): N 114.587 114.587 110.130 4.457 RESID 111 (S): HA 4.557 4.557 4.614 -0.057 RESID 111 (S): CA 53.889 53.889 57.926 -4.037 RESID 111 (S): CB 61.830 61.830 65.180 -3.350 RESID 111 (S): H 8.400 8.400 7.480 0.920 RESID 112 (A): N 118.269 118.269 123.364 -5.095 RESID 112 (A): HA 4.309 4.309 4.330 -0.021 RESID 112 (A): CA 51.214 51.214 54.468 -3.254 RESID 112 (A): CB 16.588 16.588 18.636 -2.048 RESID 112 (A): H 8.556 8.556 8.579 -0.023 RESID 113 (T): N 102.878 102.878 102.303 0.575 RESID 113 (T): HA 4.662 4.662 4.433 0.229 RESID 113 (T): CA 58.689 58.689 61.178 -2.489 RESID 113 (T): CB 67.905 67.905 69.796 -1.891 RESID 113 (T): H 8.065 8.065 7.730 0.335 RESID 114 (E): N 126.514 126.514 121.049 5.465 RESID 114 (E): HA 5.014 5.014 5.149 -0.136 RESID 114 (E): CA 54.007 54.007 55.927 -1.920 RESID 114 (E): CB 32.913 32.913 34.586 -1.673 RESID 114 (E): H 7.357 7.357 7.751 -0.394 RESID 115 (L): N 128.058 128.058 118.433 9.625 RESID 115 (L): HA 4.922 4.922 5.229 -0.307 RESID 115 (L): CA 51.324 51.324 52.789 -1.465 RESID 115 (L): CB 44.139 44.139 46.395 -2.256 RESID 115 (L): H 8.930 8.930 8.811 0.119 RESID 116 (Q): N 126.540 126.540 116.906 9.634 RESID 116 (Q): HA 5.715 5.715 5.123 0.592 RESID 116 (Q): CA 51.700 51.700 54.015 -2.315 RESID 116 (Q): CB 32.292 32.292 33.072 -0.779 RESID 116 (Q): H 9.221 9.221 8.952 0.269 RESID 117 (T): N 125.213 125.213 117.610 7.603 RESID 117 (T): HA 5.353 5.353 5.122 0.231 RESID 117 (T): CA 58.926 58.926 61.056 -2.130 RESID 117 (T): CB 68.948 68.948 72.052 -3.104 RESID 117 (T): H 9.030 9.030 8.516 0.514 RESID 118 (T): N 127.799 127.799 118.726 9.073 RESID 118 (T): HA 5.527 5.527 5.090 0.437 RESID 118 (T): CA 59.201 59.201 61.508 -2.307 RESID 118 (T): CB 67.721 67.721 71.696 -3.975 RESID 118 (T): H 9.459 9.459 8.999 0.460 RESID 119 (T): N 129.258 129.258 121.970 7.288 RESID 119 (T): HA 4.885 4.885 4.676 0.209 RESID 119 (T): CA 58.463 58.463 61.233 -2.770 RESID 119 (T): CB 67.459 67.459 70.090 -2.631 RESID 119 (T): H 9.147 9.147 8.992 0.155 RESID 120 (S): N 123.389 123.389 120.550 2.839 RESID 120 (S): HA 5.328 5.328 4.788 0.540 RESID 120 (S): CA 54.386 54.386 56.305 -1.919 RESID 120 (S): CB 63.031 63.031 64.099 -1.068 RESID 120 (S): H 8.786 8.786 8.544 0.242 RESID 121 (F): N 121.245 121.245 126.432 -5.187 RESID 121 (F): HA 5.112 5.112 4.948 0.164 RESID 121 (F): CA 53.192 53.192 55.962 -2.770 RESID 121 (F): CB 40.265 40.265 39.512 0.753 RESID 121 (F): H 8.831 8.831 9.077 -0.246 RESID 122 (D): N 124.765 124.765 127.137 -2.372 RESID 122 (D): HA 4.840 4.840 4.735 0.105 RESID 122 (D): CA 49.837 49.837 54.180 -4.343 RESID 122 (D): CB 38.485 38.485 39.747 -1.262 RESID 122 (D): H 8.819 8.819 8.662 0.157 RESID 123 (F): N 124.303 124.303 122.235 2.068 RESID 123 (F): HA 4.674 4.674 4.216 0.458 RESID 123 (F): CA 57.798 57.798 60.366 -2.568 RESID 123 (F): CB 35.540 35.540 38.496 -2.956 RESID 123 (F): H 8.262 8.262 8.016 0.246 RESID 124 (Q): N 120.792 120.792 117.187 3.605 RESID 124 (Q): HA 4.434 4.434 4.232 0.202 RESID 124 (Q): CA 56.083 56.083 58.156 -2.073 RESID 124 (Q): CB 27.129 27.129 28.941 -1.812 RESID 124 (Q): H 8.954 8.954 8.447 0.507 RESID 125 (V): N 114.091 114.091 116.480 -2.389 RESID 125 (V): HA 4.409 4.409 4.296 0.113 RESID 125 (V): CA 59.298 59.298 61.535 -2.237 RESID 125 (V): CB 32.572 32.572 33.931 -1.359 RESID 125 (V): H 7.026 7.026 7.836 -0.810 RESID 126 (L): N 125.158 125.158 123.552 1.606 RESID 126 (L): HA 4.475 4.475 4.323 0.152 RESID 126 (L): CA 53.175 53.175 55.199 -2.024 RESID 126 (L): CB 42.054 42.054 42.727 -0.673 RESID 126 (L): H 8.106 8.106 7.963 0.143 RESID 127 (D): N 130.026 130.026 128.821 1.205 RESID 127 (D): HA 4.841 4.841 4.654 0.187 RESID 127 (D): CA 50.198 50.198 53.825 -3.627 RESID 127 (D): CB 37.689 37.689 40.367 -2.678 RESID 127 (D): H 9.129 9.129 8.911 0.218 RESID 128 (V): N 128.833 128.833 124.517 4.316 RESID 128 (V): HA 3.524 3.524 3.598 -0.074 RESID 128 (V): CA 63.668 63.668 65.921 -2.253 RESID 128 (V): CB 29.495 29.495 31.883 -2.388 RESID 128 (V): H 8.288 8.288 8.257 0.031 RESID 129 (K): N 123.914 123.914 117.895 6.019 RESID 129 (K): HA 4.043 4.043 4.091 -0.048 RESID 129 (K): CA 56.789 56.789 58.404 -1.615 RESID 129 (K): CB 28.937 28.937 31.919 -2.982 RESID 129 (K): H 8.226 8.226 8.183 0.043 RESID 130 (K): N 121.888 121.888 117.850 4.038 RESID 130 (K): HA 4.085 4.085 4.298 -0.213 RESID 130 (K): CA 56.146 56.146 57.514 -1.368 RESID 130 (K): CB 30.340 30.340 33.504 -3.164 RESID 130 (K): H 7.590 7.590 7.817 -0.227 RESID 131 (A): N 123.088 123.088 123.619 -0.531 RESID 131 (A): HA 3.927 3.927 4.035 -0.108 RESID 131 (A): CA 52.402 52.402 55.356 -2.954 RESID 131 (A): CB 16.447 16.447 18.348 -1.901 RESID 131 (A): H 8.506 8.506 8.483 0.023 RESID 132 (S): N 110.456 110.456 111.045 -0.589 RESID 132 (S): HA 4.117 4.117 4.187 -0.070 RESID 132 (S): CA 58.289 58.289 59.848 -1.559 RESID 132 (S): CB 61.034 61.034 63.032 -1.998 RESID 132 (S): H 7.986 7.986 7.806 0.180 RESID 133 (Q): N 119.034 119.034 118.083 0.951 RESID 133 (Q): HA 4.402 4.402 4.498 -0.096 RESID 133 (Q): CA 52.525 52.525 54.745 -2.220 RESID 133 (Q): CB 27.234 27.234 29.751 -2.517 RESID 133 (Q): H 7.233 7.233 7.492 -0.259 RESID 134 (L): N 123.291 123.291 122.666 0.625 RESID 134 (L): HA 4.393 4.393 4.351 0.043 RESID 134 (L): CA 52.316 52.316 54.631 -2.315 RESID 134 (L): CB 38.847 38.847 42.089 -3.242 RESID 134 (L): H 7.411 7.411 7.871 -0.460 RESID 135 (E): N 128.446 128.446 125.054 3.392 RESID 135 (E): HA 3.946 3.946 3.991 -0.045 RESID 135 (E): CA 57.384 57.384 59.421 -2.037 RESID 135 (E): CB 27.296 27.296 29.230 -1.934 RESID 135 (E): H 8.986 8.986 9.133 -0.147 RESID 136 (H): N 117.593 117.593 116.445 1.148 RESID 136 (H): HA 4.383 4.383 4.452 -0.069 RESID 136 (H): CA 56.685 56.685 58.225 -1.540 RESID 136 (H): CB 28.413 28.413 29.757 -1.344 RESID 136 (H): H 9.226 9.226 8.466 0.760 RESID 137 (L): N 115.463 115.463 114.927 0.536 RESID 137 (L): HA 4.507 4.507 4.546 -0.039 RESID 137 (L): CA 51.948 51.948 54.612 -2.664 RESID 137 (L): CB 39.807 39.807 43.106 -3.299 RESID 137 (L): H 7.090 7.090 7.974 -0.884 RESID 138 (K): N 124.686 124.686 120.722 3.964 RESID 138 (K): HA 4.169 4.169 4.050 0.119 RESID 138 (K): CA 57.158 57.158 58.922 -1.764 RESID 138 (K): CB 30.088 30.088 32.180 -2.092 RESID 138 (K): H 7.698 7.698 8.231 -0.533 RESID 139 (N): N 118.077 118.077 113.204 4.873 RESID 139 (N): HA 4.673 4.673 4.648 0.025 RESID 139 (N): CA 51.782 51.782 53.605 -1.823 RESID 139 (N): CB 35.817 35.817 38.694 -2.877 RESID 139 (N): H 8.485 8.485 8.192 0.293 RESID 140 (I): N 120.880 120.880 120.447 0.433 RESID 140 (I): HA 4.030 4.030 4.140 -0.110 RESID 140 (I): CA 59.566 59.566 61.448 -1.882 RESID 140 (I): CB 35.774 35.774 38.409 -2.635 RESID 140 (I): H 7.549 7.549 7.522 0.027 RESID 141 (G): N 110.676 110.676 111.671 -0.995 RESID 141 (G): CA 44.664 44.664 44.766 -0.102 RESID 141 (G): H 7.663 7.663 8.481 -0.818 RESID 142 (L): N 123.857 123.857 121.179 2.678 RESID 142 (L): HA 3.693 3.693 3.871 -0.178 RESID 142 (L): CA 55.193 55.193 56.769 -1.576 RESID 142 (L): CB 40.609 40.609 42.050 -1.441 RESID 142 (L): H 8.496 8.496 7.363 1.133 RESID 143 (E): N 118.407 118.407 116.463 1.944 RESID 143 (E): HA 3.786 3.786 4.039 -0.253 RESID 143 (E): CA 57.222 57.222 58.303 -1.081 RESID 143 (E): CB 26.513 26.513 29.195 -2.682 RESID 143 (E): H 8.672 8.672 8.445 0.227 RESID 144 (N): N 118.477 118.477 116.562 1.915 RESID 144 (N): HA 4.442 4.442 4.703 -0.261 RESID 144 (N): CA 52.712 52.712 53.730 -1.018 RESID 144 (N): CB 35.955 35.955 39.904 -3.949 RESID 144 (N): H 7.656 7.656 7.782 -0.126 RESID 145 (L): N 125.354 125.354 122.479 2.875 RESID 145 (L): HA 3.797 3.797 3.682 0.115 RESID 145 (L): CA 56.323 56.323 57.674 -1.351 RESID 145 (L): CB 39.573 39.573 42.279 -2.706 RESID 145 (L): H 7.758 7.758 7.700 0.058 RESID 146 (L): N 116.372 116.372 116.832 -0.460 RESID 146 (L): HA 3.876 3.876 3.910 -0.034 RESID 146 (L): CA 53.243 53.243 54.442 -1.199 RESID 146 (L): CB 38.897 38.897 40.314 -1.417 RESID 146 (L): H 7.242 7.242 7.893 -0.651 RESID 147 (K): N 120.054 120.054 119.346 0.708 RESID 147 (K): HA 4.312 4.312 4.416 -0.104 RESID 147 (K): CA 54.623 54.623 55.772 -1.149 RESID 147 (K): CB 30.260 30.260 33.966 -3.706 RESID 147 (K): H 7.185 7.185 8.158 -0.973 RESID 148 (N): N 119.498 119.498 118.295 1.203 RESID 148 (N): HA 4.962 4.962 4.896 0.066 RESID 148 (N): CA 49.774 49.774 52.075 -2.300 RESID 148 (N): CB 39.486 39.486 40.881 -1.395 RESID 148 (N): H 7.698 7.698 7.656 0.042 RESID 149 (E): N 122.834 122.834 117.512 5.322 RESID 149 (E): HA 4.601 4.601 4.747 -0.146 RESID 149 (E): CA 52.219 52.219 53.699 -1.480 RESID 149 (E): CB 26.810 26.810 29.282 -2.472 RESID 149 (E): H 8.767 8.767 8.620 0.147 RESID 150 (P): HA 3.608 3.608 2.800 0.808 RESID 150 (P): CA 63.242 63.242 64.229 -0.987 RESID 150 (P): CB 28.095 28.095 31.036 -2.941 RESID 151 (S): N 112.839 112.839 110.865 1.974 RESID 151 (S): HA 3.835 3.835 4.430 -0.595 RESID 151 (S): CA 59.270 59.270 58.107 1.163 RESID 151 (S): CB 59.451 59.451 63.072 -3.621 RESID 151 (S): H 8.519 8.519 7.937 0.582 RESID 152 (K): N 126.710 126.710 123.533 3.177 RESID 152 (K): HA 4.248 4.248 4.087 0.161 RESID 152 (K): CA 55.765 55.765 59.189 -3.424 RESID 152 (K): CB 30.257 30.257 32.468 -2.211 RESID 152 (K): H 7.006 7.006 7.492 -0.486 RESID 153 (Y): N 123.239 123.239 117.188 6.051 RESID 153 (Y): HA 4.258 4.258 4.434 -0.176 RESID 153 (Y): CA 59.309 59.309 57.810 1.498 RESID 153 (Y): CB 36.334 36.334 37.349 -1.015 RESID 153 (Y): H 8.058 8.058 7.940 0.118 RESID 154 (I): N 120.253 120.253 120.676 -0.423 RESID 154 (I): HA 3.373 3.373 3.206 0.167 RESID 154 (I): CA 63.114 63.114 65.153 -2.039 RESID 154 (I): CB 35.948 35.948 37.176 -1.228 RESID 154 (I): H 8.193 8.193 8.058 0.135 RESID 155 (S): N 117.178 117.178 114.704 2.474 RESID 155 (S): HA 4.091 4.091 4.057 0.034 RESID 155 (S): CA 59.961 59.961 62.010 -2.049 RESID 155 (S): CB 60.148 60.148 62.822 -2.675 RESID 155 (S): H 8.020 8.020 8.238 -0.218 RESID 156 (D): N 125.479 125.479 121.380 4.099 RESID 156 (D): HA 4.427 4.427 4.590 -0.163 RESID 156 (D): CA 54.760 54.760 55.604 -0.844 RESID 156 (D): CB 37.873 37.873 41.080 -3.207 RESID 156 (D): H 8.638 8.638 7.792 0.846 RESID 157 (R): N 121.542 121.542 118.946 2.596 RESID 157 (R): HA 4.111 4.111 3.956 0.155 RESID 157 (R): CA 55.928 55.928 58.217 -2.289 RESID 157 (R): CB 27.816 27.816 30.066 -2.250 RESID 157 (R): H 7.888 7.888 7.971 -0.083 RESID 158 (L): N 124.257 124.257 120.441 3.816 RESID 158 (L): HA 4.271 4.271 4.282 -0.011 RESID 158 (L): CA 55.213 55.213 58.112 -2.899 RESID 158 (L): CB 38.945 38.945 40.993 -2.048 RESID 158 (L): H 8.442 8.442 8.378 0.064 RESID 159 (A): N 124.146 124.146 118.207 5.939 RESID 159 (A): HA 4.332 4.332 4.190 0.142 RESID 159 (A): CA 51.432 51.432 52.930 -1.498 RESID 159 (A): CB 15.907 15.907 18.459 -2.552 RESID 159 (A): H 8.086 8.086 7.596 0.490 RESID 160 (N): N 118.093 118.093 117.570 0.523 RESID 160 (N): HA 4.992 4.992 4.834 0.158 RESID 160 (N): CA 50.577 50.577 52.583 -2.006 RESID 160 (N): CB 37.733 37.733 39.029 -1.296 RESID 160 (N): H 7.445 7.445 7.630 -0.185 RESID 161 (G): N 108.365 108.365 107.551 0.814 RESID 161 (G): CA 43.646 43.646 46.077 -2.431 RESID 161 (G): H 7.743 7.743 8.189 -0.446 RESID 162 (A): N 123.928 123.928 120.967 2.961 RESID 162 (A): HA 4.873 4.873 5.017 -0.144 RESID 162 (A): CA 49.526 49.526 50.958 -1.432 RESID 162 (A): CB 18.060 18.060 21.910 -3.850 RESID 162 (A): H 8.035 8.035 7.554 0.481 RESID 163 (T): N 113.286 113.286 112.184 1.102 RESID 163 (T): HA 4.703 4.703 4.673 0.030 RESID 163 (T): CA 57.791 57.791 60.769 -2.978 RESID 163 (T): CB 68.974 68.974 71.566 -2.592 RESID 163 (T): H 8.451 8.451 8.692 -0.241 RESID 164 (E): N 125.905 125.905 119.909 5.996 RESID 164 (E): HA 5.060 5.060 4.958 0.102 RESID 164 (E): CA 53.585 53.585 54.243 -0.658 RESID 164 (E): CB 29.211 29.211 32.655 -3.444 RESID 164 (E): H 8.716 8.716 8.454 0.262 N HA C CA CB H RESID 3 (A): 3.370 -0.073 ----- -1.401 -3.204 0.192 RESID 4 (T): 2.234 0.056 ----- -2.587 -1.779 0.145 RESID 5 (K): 4.754 0.136 ----- -2.858 -2.196 -0.235 RESID 6 (T): 4.039 -0.126 ----- -2.250 -2.351 0.142 RESID 7 (E): 2.607 -0.508 ----- -1.383 -5.146 -0.122 RESID 8 (K): 3.523 ----- ----- -1.901 -3.431 0.044 RESID 9 (D): 2.927 -0.548 ----- -1.694 -2.847 -0.203 RESID 10 (T): -0.733 -0.247 ----- -2.903 -2.354 -0.428 RESID 11 (L): 1.706 -0.458 ----- -1.318 -4.684 -0.147 RESID 12 (Q): 2.678 -0.552 ----- -1.317 -4.565 -0.300 RESID 13 (S): 4.208 -0.849 ----- -1.921 -4.111 -0.520 RESID 14 (A): 4.890 -0.615 ----- -1.939 -2.807 -0.323 RESID 15 (L): 2.777 -0.149 ----- -3.362 -2.293 -0.747 RESID 16 (P): ----- -0.149 ----- -2.036 -2.902 ----- RESID 17 (V): 6.196 -0.551 ----- -1.266 -3.487 -0.224 RESID 18 (I): 7.749 -0.339 ----- -2.229 -4.578 -0.669 RESID 19 (E): 4.908 -0.550 ----- -1.508 -3.881 -0.231 RESID 20 (N): 5.651 -0.162 ----- -2.054 -4.239 0.057 RESID 21 (A): 3.802 -0.060 ----- -2.448 -2.027 -0.329 RESID 22 (E): 4.033 0.055 ----- -2.722 -2.288 -0.034 RESID 23 (K): 4.988 -0.153 ----- -0.997 -3.554 0.458 RESID 24 (N): 1.783 0.124 ----- -2.258 -2.736 -0.119 RESID 25 (T): 1.557 0.223 ----- -2.644 -1.435 -0.575 RESID 26 (V): -0.565 0.140 ----- -2.289 -0.848 -0.289 RESID 27 (V): 1.984 0.158 ----- -3.960 -0.322 0.055 RESID 28 (T): 0.440 0.758 ----- -2.689 -1.011 -0.228 RESID 29 (K): 1.565 0.363 ----- -3.804 0.929 0.347 RESID 30 (T): 7.520 0.439 ----- -1.897 -3.946 0.755 RESID 31 (L): 3.155 0.268 ----- -3.341 -1.760 0.616 RESID 32 (V): 1.288 0.316 ----- -1.934 -0.943 0.882 RESID 33 (L): 3.532 -0.018 ----- -0.255 -4.321 0.470 RESID 34 (P): ----- 0.033 ----- -2.182 -2.655 ----- RESID 35 (K): 10.228 -0.401 ----- 0.883 -4.333 0.439 RESID 36 (S): 3.948 0.272 ----- -4.068 0.410 0.068 RESID 37 (D): 1.985 0.152 ----- -3.266 -2.427 0.293 RESID 38 (D): -0.468 -0.179 ----- -3.311 -4.901 -0.433 RESID 39 (G): -1.950 ----- ----- -2.568 ----- -0.156 RESID 40 (S): -1.052 0.136 ----- -2.039 -0.932 0.218 RESID 41 (Q): -3.532 0.134 ----- -1.098 -3.295 -0.552 RESID 42 (Q): 12.895 0.397 ----- -2.413 -3.118 0.408 RESID 43 (T): 6.623 0.407 ----- -2.294 -3.643 0.745 RESID 44 (Q): 5.007 0.569 ----- -3.037 -3.939 0.908 RESID 45 (T): 3.234 0.480 ----- -2.266 -2.490 0.515 RESID 46 (I): 8.299 0.146 ----- -2.219 0.589 0.565 RESID 47 (T): 0.483 0.848 ----- -3.587 -1.658 0.116 RESID 48 (Y): 5.124 0.301 ----- -2.829 -2.086 0.764 RESID 49 (K): 4.251 -0.052 ----- -3.132 -1.188 -0.341 RESID 50 (D): 9.865 -0.467 ----- -0.311 -5.495 1.183 RESID 51 (K): 5.572 0.090 ----- -3.053 -3.875 0.252 RESID 52 (T): 7.600 0.234 ----- -0.354 -1.356 1.133 RESID 53 (F): 7.087 -0.225 ----- -1.073 0.365 0.424 RESID 54 (L): -0.447 0.637 ----- -1.829 -1.254 0.959 RESID 55 (S): 7.691 0.004 ----- -1.963 -3.356 0.974 RESID 56 (L): 1.407 0.184 ----- -2.689 -0.730 -0.079 RESID 57 (A): 0.565 0.234 ----- -1.827 -1.592 0.926 RESID 58 (I): -0.643 0.331 ----- -3.531 0.398 1.015 RESID 59 (Q): 4.720 0.390 ----- -3.306 -2.003 0.443 RESID 60 (Q): 10.531 0.162 ----- -3.240 -3.793 0.593 RESID 61 (K): 5.043 0.313 ----- -3.268 -3.918 -0.287 RESID 62 (R): 3.350 0.072 ----- -1.950 -2.637 0.526 RESID 63 (P): ----- 0.179 ----- -3.421 -2.508 ----- RESID 64 (V): 5.477 -0.246 ----- -1.458 -2.616 -0.431 RESID 65 (S): 9.070 -0.203 ----- -2.212 -3.091 -0.034 RESID 66 (D): 0.807 -0.089 ----- -1.557 -2.772 0.106 RESID 67 (E): 1.542 0.145 ----- -2.190 -2.633 0.099 RESID 68 (L): 5.918 0.181 ----- -3.233 -1.690 -0.176 RESID 69 (K): 4.616 -0.099 ----- -1.685 -2.056 0.716 RESID 70 (T): -0.033 0.061 ----- -3.142 -2.531 0.236 RESID 71 (Y): 3.301 -0.028 ----- -1.910 -1.875 -0.526 RESID 72 (I): 6.524 -0.137 ----- -1.975 -1.573 0.191 RESID 73 (D): 4.960 -0.118 ----- -1.560 -2.872 1.138 RESID 74 (Q): -0.378 0.110 ----- -3.723 -1.974 -0.637 RESID 75 (H): 1.719 0.203 ----- -2.617 -4.441 0.162 RESID 76 (G): 6.773 ----- ----- -2.566 ----- 1.538 RESID 77 (V): 2.360 -0.161 ----- -0.739 -2.215 0.054 RESID 78 (E): 5.327 0.111 ----- -1.645 -2.082 0.220 RESID 79 (E): 3.419 -0.003 ----- -3.124 -2.268 1.136 RESID 80 (T): 4.149 -0.049 ----- -1.312 -4.279 -0.586 RESID 81 (Q): 3.987 0.067 ----- -1.772 -2.234 0.433 RESID 82 (K): 1.014 0.049 ----- -1.624 -1.925 -0.018 RESID 83 (A): 3.626 0.116 ----- -2.058 -2.848 -0.273 RESID 84 (L): 4.419 0.168 ----- -2.179 -1.844 1.322 RESID 85 (L): 4.656 0.231 ----- -1.667 -1.245 0.261 RESID 86 (E): 3.914 0.093 ----- -2.196 -2.745 0.312 RESID 87 (A): 1.231 -0.010 ----- -2.195 -3.638 0.297 RESID 88 (E): 2.828 0.026 ----- -1.952 -1.342 -0.272 RESID 89 (E): -0.318 -0.101 ----- -3.306 -1.885 -0.648 RESID 90 (K): -0.154 0.096 ----- -2.858 -2.438 -0.381 RESID 91 (D): 2.217 0.123 ----- -2.871 -2.934 -0.284 RESID 92 (K): 2.530 0.068 ----- -2.519 -2.483 -0.058 RESID 93 (S): 3.711 0.213 ----- -2.759 -2.622 0.334 RESID 94 (I): 5.799 0.083 ----- -2.683 -3.048 0.372 RESID 95 (I): 3.706 0.082 ----- -2.731 -1.568 0.253 RESID 96 (E): -0.340 0.058 ----- -2.924 -2.018 -0.234 RESID 97 (A): 3.313 -0.027 ----- -2.062 -2.484 -0.029 RESID 98 (R): -0.624 -0.049 ----- -1.159 -1.516 0.042 RESID 99 (K): 1.791 0.155 ----- -2.558 -1.986 -0.159 RESID 100 (L): 5.043 0.051 ----- -2.823 -3.227 0.318 RESID 101 (A): 7.227 -0.132 ----- -2.491 -3.227 -0.710 RESID 102 (G): 5.477 ----- ----- -0.816 ----- 0.623 RESID 103 (F): 0.549 -0.286 ----- -2.309 -0.997 -0.097 RESID 104 (K): 3.851 -0.115 ----- -0.938 -2.022 -1.156 RESID 105 (L): 5.005 -0.067 ----- -2.264 -1.256 0.364 RESID 106 (E): 5.286 0.055 ----- -1.838 -2.160 -0.459 RESID 107 (T): 17.724 0.113 ----- -1.251 -5.111 1.075 RESID 108 (K): 5.563 0.012 ----- -2.945 -1.846 0.310 RESID 109 (L): 2.143 0.171 ----- -1.929 -1.808 -0.589 RESID 110 (L): 2.115 -0.073 ----- -3.107 -2.015 -0.023 RESID 111 (S): 4.457 -0.057 ----- -4.037 -3.350 0.920 RESID 112 (A): -5.095 -0.021 ----- -3.254 -2.048 -0.023 RESID 113 (T): 0.575 0.229 ----- -2.489 -1.891 0.335 RESID 114 (E): 5.465 -0.136 ----- -1.920 -1.673 -0.394 RESID 115 (L): 9.625 -0.307 ----- -1.465 -2.256 0.119 RESID 116 (Q): 9.634 0.592 ----- -2.315 -0.779 0.269 RESID 117 (T): 7.603 0.231 ----- -2.130 -3.104 0.514 RESID 118 (T): 9.073 0.437 ----- -2.307 -3.975 0.460 RESID 119 (T): 7.288 0.209 ----- -2.770 -2.631 0.155 RESID 120 (S): 2.839 0.540 ----- -1.919 -1.068 0.242 RESID 121 (F): -5.187 0.164 ----- -2.770 0.753 -0.246 RESID 122 (D): -2.372 0.105 ----- -4.343 -1.262 0.157 RESID 123 (F): 2.068 0.458 ----- -2.568 -2.956 0.246 RESID 124 (Q): 3.605 0.202 ----- -2.073 -1.812 0.507 RESID 125 (V): -2.389 0.113 ----- -2.237 -1.359 -0.810 RESID 126 (L): 1.606 0.152 ----- -2.024 -0.673 0.143 RESID 127 (D): 1.205 0.187 ----- -3.627 -2.678 0.218 RESID 128 (V): 4.316 -0.074 ----- -2.253 -2.388 0.031 RESID 129 (K): 6.019 -0.048 ----- -1.615 -2.982 0.043 RESID 130 (K): 4.038 -0.213 ----- -1.368 -3.164 -0.227 RESID 131 (A): -0.531 -0.108 ----- -2.954 -1.901 0.023 RESID 132 (S): -0.589 -0.070 ----- -1.559 -1.998 0.180 RESID 133 (Q): 0.951 -0.096 ----- -2.220 -2.517 -0.259 RESID 134 (L): 0.625 0.043 ----- -2.315 -3.242 -0.460 RESID 135 (E): 3.392 -0.045 ----- -2.037 -1.934 -0.147 RESID 136 (H): 1.148 -0.069 ----- -1.540 -1.344 0.760 RESID 137 (L): 0.536 -0.039 ----- -2.664 -3.299 -0.884 RESID 138 (K): 3.964 0.119 ----- -1.764 -2.092 -0.533 RESID 139 (N): 4.873 0.025 ----- -1.823 -2.877 0.293 RESID 140 (I): 0.433 -0.110 ----- -1.882 -2.635 0.027 RESID 141 (G): -0.995 ----- ----- -0.102 ----- -0.818 RESID 142 (L): 2.678 -0.178 ----- -1.576 -1.441 1.133 RESID 143 (E): 1.944 -0.253 ----- -1.081 -2.682 0.227 RESID 144 (N): 1.915 -0.261 ----- -1.018 -3.949 -0.126 RESID 145 (L): 2.875 0.115 ----- -1.351 -2.706 0.058 RESID 146 (L): -0.460 -0.034 ----- -1.199 -1.417 -0.651 RESID 147 (K): 0.708 -0.104 ----- -1.149 -3.706 -0.973 RESID 148 (N): 1.203 0.066 ----- -2.300 -1.395 0.042 RESID 149 (E): 5.322 -0.146 ----- -1.480 -2.472 0.147 RESID 150 (P): ----- 0.808 ----- -0.987 -2.941 ----- RESID 151 (S): 1.974 -0.595 ----- 1.163 -3.621 0.582 RESID 152 (K): 3.177 0.161 ----- -3.424 -2.211 -0.486 RESID 153 (Y): 6.051 -0.176 ----- 1.498 -1.015 0.118 RESID 154 (I): -0.423 0.167 ----- -2.039 -1.228 0.135 RESID 155 (S): 2.474 0.034 ----- -2.049 -2.675 -0.218 RESID 156 (D): 4.099 -0.163 ----- -0.844 -3.207 0.846 RESID 157 (R): 2.596 0.155 ----- -2.289 -2.250 -0.083 RESID 158 (L): 3.816 -0.011 ----- -2.899 -2.048 0.064 RESID 159 (A): 5.939 0.142 ----- -1.498 -2.552 0.490 RESID 160 (N): 0.523 0.158 ----- -2.006 -1.296 -0.185 RESID 161 (G): 0.814 ----- ----- -2.431 ----- -0.446 RESID 162 (A): 2.961 -0.144 ----- -1.432 -3.850 0.481 RESID 163 (T): 1.102 0.030 ----- -2.978 -2.592 -0.241 RESID 164 (E): 5.996 0.102 ----- -0.658 -3.444 0.262 DATA CS_STAT_INFO N RMS: 4.618 ppm Count: 158 Average Difference: -3.318 +/- 3.222 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 157 Average Difference: -0.031 +/- 0.270 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: 2.329 ppm Count: 163 Average Difference: 2.136 +/- 0.931 ppm DATA CS_STAT_INFO CB RMS: 2.699 ppm Count: 158 Average Difference: 2.427 +/- 1.185 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 158 Average Difference: -0.103 +/- 0.503 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.675 4.675 5.102 -0.427 RESID 2 (P): CA 60.808 60.808 63.706 -2.898 RESID 2 (P): CB 30.070 30.070 33.246 -3.176 RESID 3 (A): N 126.741 126.741 122.454 4.287 RESID 3 (A): HA 4.494 4.494 5.013 -0.519 RESID 3 (A): CA 50.202 50.202 51.695 -1.493 RESID 3 (A): CB 16.818 16.818 21.401 -4.583 RESID 3 (A): H 8.440 8.440 8.872 -0.432 RESID 4 (T): N 116.015 116.015 112.922 3.093 RESID 4 (T): HA 4.393 4.393 4.721 -0.328 RESID 4 (T): CA 59.148 59.148 61.588 -2.440 RESID 4 (T): CB 67.580 67.580 70.197 -2.617 RESID 4 (T): H 8.050 8.050 8.384 -0.334 RESID 5 (K): N 126.350 126.350 120.592 5.758 RESID 5 (K): HA 4.505 4.505 4.605 -0.100 RESID 5 (K): CA 53.917 53.917 55.624 -1.707 RESID 5 (K): CB 30.684 30.684 34.016 -3.332 RESID 5 (K): H 8.332 8.332 8.401 -0.069 RESID 6 (T): N 118.124 118.124 113.955 4.169 RESID 6 (T): HA 4.440 4.440 4.565 -0.125 RESID 6 (T): CA 59.282 59.282 61.967 -2.685 RESID 6 (T): CB 67.685 67.685 69.545 -1.860 RESID 6 (T): H 8.283 8.283 8.277 0.006 RESID 7 (E): N 125.934 125.934 123.608 2.326 RESID 7 (E): HA 4.344 4.344 4.350 -0.006 RESID 7 (E): CA 54.181 54.181 56.363 -2.182 RESID 7 (E): CB 27.816 27.816 30.313 -2.497 RESID 7 (E): H 8.487 8.487 8.393 0.094 RESID 8 (K): N 123.945 123.945 119.221 4.724 RESID 8 (K): CA 53.935 53.935 55.353 -1.418 RESID 8 (K): CB 30.565 30.565 34.495 -3.930 RESID 8 (K): H 8.278 8.278 8.495 -0.217 RESID 9 (D): N 123.624 123.624 120.815 2.809 RESID 9 (D): HA 4.339 4.339 4.797 -0.458 RESID 9 (D): CA 52.123 52.123 54.776 -2.653 RESID 9 (D): CB 38.933 38.933 41.613 -2.680 RESID 9 (D): H 8.277 8.277 8.628 -0.351 RESID 10 (T): N 116.812 116.812 116.916 -0.104 RESID 10 (T): HA 4.349 4.349 4.445 -0.096 RESID 10 (T): CA 59.634 59.634 61.830 -2.196 RESID 10 (T): CB 67.254 67.254 69.732 -2.478 RESID 10 (T): H 8.049 8.049 8.400 -0.351 RESID 11 (L): N 126.610 126.610 125.582 1.028 RESID 11 (L): HA 4.392 4.392 4.203 0.189 RESID 11 (L): CA 53.078 53.078 56.559 -3.481 RESID 11 (L): CB 39.633 39.633 42.604 -2.971 RESID 11 (L): H 8.191 8.191 8.963 -0.772 RESID 12 (Q): N 123.274 123.274 120.007 3.267 RESID 12 (Q): HA 4.382 4.382 4.849 -0.467 RESID 12 (Q): CA 53.574 53.574 54.932 -1.358 RESID 12 (Q): CB 26.803 26.803 31.080 -4.277 RESID 12 (Q): H 8.280 8.280 8.578 -0.298 RESID 13 (S): N 119.027 119.027 115.043 3.984 RESID 13 (S): HA 4.471 4.471 4.988 -0.517 RESID 13 (S): CA 55.869 55.869 57.735 -1.866 RESID 13 (S): CB 61.424 61.424 64.935 -3.511 RESID 13 (S): H 8.178 8.178 8.690 -0.512 RESID 14 (A): N 128.314 128.314 124.385 3.929 RESID 14 (A): HA 4.434 4.434 4.794 -0.360 RESID 14 (A): CA 49.696 49.696 51.605 -1.909 RESID 14 (A): CB 17.081 17.081 18.972 -1.891 RESID 14 (A): H 8.195 8.195 8.721 -0.526 RESID 15 (L): N 125.175 125.175 121.126 4.049 RESID 15 (L): HA 4.640 4.640 4.813 -0.173 RESID 15 (L): CA 50.604 50.604 53.345 -2.741 RESID 15 (L): CB 39.467 39.467 41.331 -1.863 RESID 15 (L): H 8.050 8.050 8.600 -0.550 RESID 16 (P): HA 4.504 4.504 4.739 -0.235 RESID 16 (P): CA 60.631 60.631 63.034 -2.403 RESID 16 (P): CB 29.658 29.658 33.212 -3.554 RESID 17 (V): N 123.223 123.223 120.989 2.234 RESID 17 (V): HA 4.134 4.134 4.533 -0.399 RESID 17 (V): CA 59.827 59.827 61.801 -1.974 RESID 17 (V): CB 30.377 30.377 33.791 -3.413 RESID 17 (V): H 8.134 8.134 8.419 -0.285 RESID 18 (I): N 127.777 127.777 122.492 5.285 RESID 18 (I): HA 4.243 4.243 4.711 -0.468 RESID 18 (I): CA 58.322 58.322 60.929 -2.607 RESID 18 (I): CB 36.254 36.254 40.329 -4.075 RESID 18 (I): H 8.187 8.187 8.685 -0.498 RESID 19 (E): N 128.148 128.148 123.233 4.915 RESID 19 (E): HA 4.337 4.337 4.940 -0.603 RESID 19 (E): CA 54.091 54.091 55.327 -1.236 RESID 19 (E): CB 28.176 28.176 32.794 -4.618 RESID 19 (E): H 8.475 8.475 8.728 -0.253 RESID 20 (N): N 122.788 122.788 117.903 4.885 RESID 20 (N): HA 4.695 4.695 5.382 -0.687 RESID 20 (N): CA 50.822 50.822 52.757 -1.935 RESID 20 (N): CB 36.366 36.366 41.014 -4.649 RESID 20 (N): H 8.477 8.477 8.967 -0.490 RESID 21 (A): N 127.253 127.253 123.760 3.493 RESID 21 (A): HA 4.321 4.321 4.512 -0.191 RESID 21 (A): CA 50.688 50.688 51.671 -0.983 RESID 21 (A): CB 16.913 16.913 20.700 -3.787 RESID 21 (A): H 8.325 8.325 8.419 -0.094 RESID 22 (E): N 122.044 122.044 120.323 1.721 RESID 22 (E): HA 4.293 4.293 4.184 0.109 RESID 22 (E): CA 54.583 54.583 56.957 -2.374 RESID 22 (E): CB 27.285 27.285 29.471 -2.186 RESID 22 (E): H 8.415 8.415 8.417 -0.002 RESID 23 (K): N 123.622 123.622 124.167 -0.545 RESID 23 (K): HA 4.325 4.325 4.528 -0.203 RESID 23 (K): CA 54.496 54.496 55.693 -1.197 RESID 23 (K): CB 30.653 30.653 34.649 -3.996 RESID 23 (K): H 8.127 8.127 7.851 0.276 RESID 24 (N): N 120.652 120.652 123.583 -2.931 RESID 24 (N): HA 4.841 4.841 4.658 0.183 RESID 24 (N): CA 50.663 50.663 54.037 -3.374 RESID 24 (N): CB 36.775 36.775 39.148 -2.373 RESID 24 (N): H 8.424 8.424 8.608 -0.184 RESID 25 (T): N 117.102 117.102 116.291 0.811 RESID 25 (T): HA 4.367 4.367 4.368 -0.001 RESID 25 (T): CA 59.500 59.500 60.837 -1.337 RESID 25 (T): CB 67.610 67.610 70.352 -2.742 RESID 25 (T): H 7.852 7.852 7.904 -0.052 RESID 26 (V): N 126.491 126.491 124.726 1.765 RESID 26 (V): HA 4.167 4.167 4.295 -0.128 RESID 26 (V): CA 60.193 60.193 61.923 -1.730 RESID 26 (V): CB 29.605 29.605 32.539 -2.934 RESID 26 (V): H 8.080 8.080 8.274 -0.194 RESID 27 (V): N 132.992 132.992 125.117 7.875 RESID 27 (V): HA 4.081 4.081 4.569 -0.488 RESID 27 (V): CA 58.984 58.984 59.910 -0.926 RESID 27 (V): CB 31.540 31.540 33.870 -2.330 RESID 27 (V): H 8.830 8.830 8.810 0.020 RESID 28 (T): N 123.576 123.576 115.745 7.831 RESID 28 (T): HA 5.553 5.553 4.808 0.745 RESID 28 (T): CA 58.738 58.738 61.885 -3.147 RESID 28 (T): CB 68.443 68.443 69.784 -1.341 RESID 28 (T): H 8.165 8.165 8.109 0.056 RESID 29 (K): N 129.099 129.099 127.776 1.323 RESID 29 (K): HA 4.942 4.942 4.447 0.495 RESID 29 (K): CA 51.779 51.779 56.223 -4.444 RESID 29 (K): CB 35.096 35.096 34.522 0.574 RESID 29 (K): H 9.273 9.273 8.889 0.384 RESID 30 (T): N 123.510 123.510 119.692 3.818 RESID 30 (T): HA 5.428 5.428 5.141 0.287 RESID 30 (T): CA 59.784 59.784 62.002 -2.217 RESID 30 (T): CB 67.818 67.818 70.316 -2.498 RESID 30 (T): H 8.993 8.993 8.391 0.602 RESID 31 (L): N 128.293 128.293 126.786 1.507 RESID 31 (L): HA 5.220 5.220 4.956 0.264 RESID 31 (L): CA 50.055 50.055 52.706 -2.651 RESID 31 (L): CB 43.399 43.399 42.638 0.761 RESID 31 (L): H 9.557 9.557 9.013 0.544 RESID 32 (V): N 126.919 126.919 125.914 1.005 RESID 32 (V): HA 4.451 4.451 3.924 0.527 RESID 32 (V): CA 59.664 59.664 62.742 -3.078 RESID 32 (V): CB 29.449 29.449 30.956 -1.507 RESID 32 (V): H 9.364 9.364 8.832 0.532 RESID 33 (L): N 133.503 133.503 129.804 3.699 RESID 33 (L): HA 4.556 4.556 4.626 -0.070 RESID 33 (L): CA 52.004 52.004 51.944 0.060 RESID 33 (L): CB 36.847 36.847 40.835 -3.988 RESID 33 (L): H 8.587 8.587 7.956 0.631 RESID 34 (P): HA 4.481 4.481 4.471 0.010 RESID 34 (P): CA 60.445 60.445 62.238 -1.793 RESID 34 (P): CB 29.565 29.565 32.196 -2.631 RESID 35 (K): N 127.420 127.420 116.860 10.560 RESID 35 (K): HA 4.366 4.366 4.311 0.055 RESID 35 (K): CA 55.119 55.119 57.055 -1.936 RESID 35 (K): CB 30.594 30.594 32.681 -2.087 RESID 35 (K): H 8.666 8.666 8.193 0.473 RESID 36 (S): N 122.222 122.222 117.101 5.121 RESID 36 (S): HA 4.753 4.753 4.575 0.178 RESID 36 (S): CA 55.328 55.328 57.470 -2.142 RESID 36 (S): CB 61.728 61.728 61.825 -0.097 RESID 36 (S): H 8.771 8.771 8.690 0.081 RESID 37 (D): N 126.346 126.346 122.355 3.991 RESID 37 (D): HA 4.454 4.454 4.325 0.129 RESID 37 (D): CA 54.616 54.616 57.191 -2.575 RESID 37 (D): CB 37.985 37.985 39.830 -1.845 RESID 37 (D): H 8.859 8.859 8.114 0.745 RESID 38 (D): N 119.171 119.171 121.691 -2.520 RESID 38 (D): HA 4.615 4.615 4.532 0.083 RESID 38 (D): CA 50.788 50.788 54.981 -4.193 RESID 38 (D): CB 37.635 37.635 40.568 -2.933 RESID 38 (D): H 7.944 7.944 8.349 -0.405 RESID 39 (G): N 110.352 110.352 106.449 3.903 RESID 39 (G): CA 42.761 42.761 45.620 -2.859 RESID 39 (G): H 8.145 8.145 7.735 0.410 RESID 40 (S): N 120.090 120.090 115.400 4.690 RESID 40 (S): HA 4.877 4.877 4.817 0.060 RESID 40 (S): CA 56.525 56.525 58.427 -1.902 RESID 40 (S): CB 62.245 62.245 64.099 -1.854 RESID 40 (S): H 8.344 8.344 7.737 0.607 RESID 41 (Q): N 122.551 122.551 121.970 0.581 RESID 41 (Q): HA 4.927 4.927 4.721 0.206 RESID 41 (Q): CA 53.414 53.414 54.738 -1.324 RESID 41 (Q): CB 30.314 30.314 33.355 -3.042 RESID 41 (Q): H 8.627 8.627 9.058 -0.431 RESID 42 (Q): N 131.724 131.724 121.270 10.454 RESID 42 (Q): HA 5.611 5.611 4.991 0.620 RESID 42 (Q): CA 52.072 52.072 54.031 -1.959 RESID 42 (Q): CB 30.319 30.319 32.945 -2.626 RESID 42 (Q): H 9.189 9.189 8.606 0.583 RESID 43 (T): N 122.202 122.202 115.936 6.266 RESID 43 (T): HA 5.380 5.380 5.302 0.078 RESID 43 (T): CA 58.863 58.863 60.731 -1.868 RESID 43 (T): CB 68.893 68.893 72.414 -3.521 RESID 43 (T): H 9.139 9.139 8.571 0.568 RESID 44 (Q): N 127.190 127.190 121.433 5.757 RESID 44 (Q): HA 5.634 5.634 5.144 0.490 RESID 44 (Q): CA 51.668 51.668 54.755 -3.087 RESID 44 (Q): CB 28.910 28.910 33.283 -4.373 RESID 44 (Q): H 9.760 9.760 8.599 1.161 RESID 45 (T): N 123.479 123.479 121.349 2.130 RESID 45 (T): HA 5.421 5.421 5.093 0.328 RESID 45 (T): CA 60.071 60.071 62.428 -2.357 RESID 45 (T): CB 67.541 67.541 69.719 -2.178 RESID 45 (T): H 9.518 9.518 8.727 0.791 RESID 46 (I): N 133.908 133.908 128.762 5.146 RESID 46 (I): HA 5.003 5.003 4.879 0.124 RESID 46 (I): CA 58.471 58.471 60.781 -2.310 RESID 46 (I): CB 39.945 39.945 39.542 0.403 RESID 46 (I): H 9.830 9.830 9.445 0.385 RESID 47 (T): N 124.701 124.701 125.351 -0.650 RESID 47 (T): HA 6.048 6.048 4.982 1.066 RESID 47 (T): CA 58.551 58.551 62.918 -4.367 RESID 47 (T): CB 67.819 67.819 69.197 -1.377 RESID 47 (T): H 8.843 8.843 8.924 -0.081 RESID 48 (Y): N 127.369 127.369 122.602 4.767 RESID 48 (Y): HA 5.278 5.278 5.171 0.107 RESID 48 (Y): CA 53.729 53.729 55.761 -2.033 RESID 48 (Y): CB 39.432 39.432 41.432 -2.000 RESID 48 (Y): H 9.638 9.638 8.063 1.575 RESID 49 (K): N 122.138 122.138 118.688 3.450 RESID 49 (K): HA 4.656 4.656 4.571 0.085 RESID 49 (K): CA 52.972 52.972 56.270 -3.297 RESID 49 (K): CB 33.603 33.603 34.609 -1.006 RESID 49 (K): H 8.560 8.560 8.759 -0.199 RESID 50 (D): N 130.208 130.208 121.776 8.432 RESID 50 (D): HA 4.304 4.304 4.804 -0.500 RESID 50 (D): CA 54.760 54.760 54.730 0.030 RESID 50 (D): CB 37.339 37.339 42.556 -5.218 RESID 50 (D): H 9.597 9.597 8.451 1.146 RESID 51 (K): N 124.586 124.586 118.393 6.193 RESID 51 (K): HA 4.531 4.531 4.525 0.006 RESID 51 (K): CA 53.734 53.734 56.698 -2.964 RESID 51 (K): CB 30.395 30.395 34.669 -4.274 RESID 51 (K): H 8.450 8.450 8.195 0.255 RESID 52 (T): N 120.044 120.044 114.440 5.604 RESID 52 (T): HA 4.717 4.717 4.444 0.273 RESID 52 (T): CA 59.313 59.313 60.211 -0.898 RESID 52 (T): CB 68.815 68.815 71.356 -2.541 RESID 52 (T): H 8.658 8.658 7.557 1.101 RESID 53 (F): N 128.987 128.987 122.227 6.760 RESID 53 (F): HA 4.283 4.283 4.397 -0.114 RESID 53 (F): CA 57.989 57.989 59.325 -1.335 RESID 53 (F): CB 38.311 38.311 38.019 0.292 RESID 53 (F): H 9.218 9.218 8.521 0.697 RESID 54 (L): N 124.874 124.874 124.514 0.360 RESID 54 (L): HA 4.929 4.929 4.599 0.330 RESID 54 (L): CA 54.241 54.241 56.247 -2.006 RESID 54 (L): CB 40.517 40.517 43.358 -2.841 RESID 54 (L): H 9.391 9.391 9.072 0.319 RESID 55 (S): N 115.516 115.516 110.928 4.588 RESID 55 (S): HA 5.194 5.194 5.278 -0.084 RESID 55 (S): CA 55.818 55.818 57.866 -2.048 RESID 55 (S): CB 63.474 63.474 67.072 -3.598 RESID 55 (S): H 8.736 8.736 8.037 0.699 RESID 56 (L): N 124.352 124.352 122.822 1.530 RESID 56 (L): HA 5.543 5.543 5.731 -0.188 RESID 56 (L): CA 51.637 51.637 52.801 -1.164 RESID 56 (L): CB 45.513 45.513 46.854 -1.341 RESID 56 (L): H 8.328 8.328 8.726 -0.398 RESID 57 (A): N 131.450 131.450 125.039 6.411 RESID 57 (A): HA 5.505 5.505 5.369 0.136 RESID 57 (A): CA 48.202 48.202 50.483 -2.281 RESID 57 (A): CB 18.964 18.964 22.654 -3.690 RESID 57 (A): H 9.208 9.208 8.374 0.834 RESID 58 (I): N 126.248 126.248 121.007 5.241 RESID 58 (I): HA 4.784 4.784 4.745 0.039 RESID 58 (I): CA 58.247 58.247 60.293 -2.046 RESID 58 (I): CB 38.045 38.045 39.913 -1.867 RESID 58 (I): H 9.597 9.597 8.875 0.722 RESID 59 (Q): N 132.065 132.065 127.169 4.896 RESID 59 (Q): HA 5.247 5.247 4.549 0.698 RESID 59 (Q): CA 52.164 52.164 56.118 -3.954 RESID 59 (Q): CB 29.661 29.661 30.814 -1.153 RESID 59 (Q): H 9.389 9.389 8.713 0.676 RESID 60 (Q): N 130.314 130.314 121.859 8.455 RESID 60 (Q): HA 5.209 5.209 5.058 0.151 RESID 60 (Q): CA 52.021 52.021 54.581 -2.560 RESID 60 (Q): CB 29.476 29.476 33.721 -4.245 RESID 60 (Q): H 9.471 9.471 9.147 0.324 RESID 61 (K): N 131.044 131.044 124.980 6.064 RESID 61 (K): HA 5.415 5.415 4.974 0.441 RESID 61 (K): CA 53.120 53.120 56.116 -2.996 RESID 61 (K): CB 32.417 32.417 35.736 -3.319 RESID 61 (K): H 8.893 8.893 8.911 -0.018 RESID 62 (R): N 125.397 125.397 122.792 2.605 RESID 62 (R): HA 5.003 5.003 4.935 0.068 RESID 62 (R): CA 51.091 51.091 53.933 -2.842 RESID 62 (R): CB 29.878 29.878 31.976 -2.098 RESID 62 (R): H 9.120 9.120 8.212 0.908 RESID 63 (P): HA 4.975 4.975 4.749 0.226 RESID 63 (P): CA 59.497 59.497 62.380 -2.883 RESID 63 (P): CB 29.884 29.884 32.231 -2.347 RESID 64 (V): N 121.305 121.305 119.620 1.685 RESID 64 (V): HA 4.024 4.024 4.324 -0.300 RESID 64 (V): CA 59.677 59.677 62.092 -2.415 RESID 64 (V): CB 30.365 30.365 32.252 -1.887 RESID 64 (V): H 7.520 7.520 8.118 -0.598 RESID 65 (S): N 123.215 123.215 119.339 3.876 RESID 65 (S): HA 4.521 4.521 4.726 -0.205 RESID 65 (S): CA 54.897 54.897 58.021 -3.124 RESID 65 (S): CB 62.564 62.564 64.652 -2.088 RESID 65 (S): H 8.080 8.080 8.433 -0.353 RESID 66 (D): N 123.802 123.802 122.436 1.366 RESID 66 (D): HA 4.429 4.429 4.375 0.054 RESID 66 (D): CA 55.378 55.378 57.184 -1.806 RESID 66 (D): CB 38.038 38.038 40.471 -2.433 RESID 66 (D): H 8.900 8.900 8.866 0.034 RESID 67 (E): N 121.943 121.943 120.203 1.740 RESID 67 (E): HA 4.189 4.189 4.067 0.122 RESID 67 (E): CA 57.440 57.440 59.315 -1.875 RESID 67 (E): CB 26.785 26.785 29.563 -2.778 RESID 67 (E): H 8.717 8.717 8.488 0.230 RESID 68 (L): N 125.458 125.458 120.943 4.515 RESID 68 (L): HA 4.343 4.343 4.209 0.134 RESID 68 (L): CA 54.472 54.472 56.765 -2.293 RESID 68 (L): CB 39.404 39.404 41.128 -1.724 RESID 68 (L): H 7.820 7.820 7.861 -0.041 RESID 69 (K): N 123.868 123.868 119.342 4.526 RESID 69 (K): HA 4.006 4.006 4.010 -0.004 RESID 69 (K): CA 57.617 57.617 60.196 -2.579 RESID 69 (K): CB 30.037 30.037 32.139 -2.102 RESID 69 (K): H 8.690 8.690 8.380 0.310 RESID 70 (T): N 117.109 117.109 116.350 0.759 RESID 70 (T): HA 4.088 4.088 4.002 0.086 RESID 70 (T): CA 63.879 63.879 66.658 -2.779 RESID 70 (T): CB 66.383 66.383 68.505 -2.122 RESID 70 (T): H 7.935 7.935 7.622 0.313 RESID 71 (Y): N 127.006 127.006 123.275 3.731 RESID 71 (Y): HA 4.205 4.205 4.338 -0.133 RESID 71 (Y): CA 60.225 60.225 61.721 -1.496 RESID 71 (Y): CB 36.545 36.545 38.173 -1.628 RESID 71 (Y): H 7.683 7.683 7.584 0.099 RESID 72 (I): N 125.064 125.064 119.562 5.502 RESID 72 (I): HA 3.679 3.679 3.845 -0.166 RESID 72 (I): CA 62.895 62.895 64.998 -2.103 RESID 72 (I): CB 36.276 36.276 37.933 -1.657 RESID 72 (I): H 9.083 9.083 8.298 0.785 RESID 73 (D): N 124.900 124.900 119.951 4.949 RESID 73 (D): HA 4.389 4.389 4.383 0.006 RESID 73 (D): CA 55.038 55.038 56.968 -1.930 RESID 73 (D): CB 38.107 38.107 40.985 -2.878 RESID 73 (D): H 8.751 8.751 7.809 0.942 RESID 74 (Q): N 117.025 117.025 117.334 -0.309 RESID 74 (Q): HA 4.138 4.138 4.056 0.082 RESID 74 (Q): CA 54.810 54.810 57.921 -3.111 RESID 74 (Q): CB 27.564 27.564 29.258 -1.694 RESID 74 (Q): H 7.447 7.447 8.254 -0.807 RESID 75 (H): N 116.494 116.494 115.445 1.049 RESID 75 (H): HA 4.716 4.716 4.579 0.137 RESID 75 (H): CA 54.066 54.066 57.298 -3.232 RESID 75 (H): CB 28.302 28.302 32.558 -4.256 RESID 75 (H): H 8.402 8.402 8.137 0.265 RESID 76 (G): N 112.564 112.564 105.439 7.125 RESID 76 (G): CA 41.896 41.896 44.676 -2.780 RESID 76 (G): H 9.091 9.091 7.650 1.441 RESID 77 (V): N 124.763 124.763 122.196 2.567 RESID 77 (V): HA 3.565 3.565 3.718 -0.153 RESID 77 (V): CA 64.951 64.951 65.442 -0.491 RESID 77 (V): CB 29.838 29.838 31.952 -2.114 RESID 77 (V): H 8.927 8.927 8.943 -0.016 RESID 78 (E): N 124.388 124.388 118.296 6.092 RESID 78 (E): HA 4.148 4.148 4.006 0.142 RESID 78 (E): CA 58.316 58.316 59.652 -1.336 RESID 78 (E): CB 26.459 26.459 28.936 -2.477 RESID 78 (E): H 8.781 8.781 8.678 0.103 RESID 79 (E): N 121.887 121.887 118.724 3.163 RESID 79 (E): HA 4.188 4.188 4.277 -0.089 RESID 79 (E): CA 56.545 56.545 58.828 -2.283 RESID 79 (E): CB 27.033 27.033 30.125 -3.092 RESID 79 (E): H 9.231 9.231 7.798 1.433 RESID 80 (T): N 120.781 120.781 117.833 2.948 RESID 80 (T): HA 4.059 4.059 3.809 0.250 RESID 80 (T): CA 65.487 65.487 66.596 -1.109 RESID 80 (T): CB 64.369 64.369 68.750 -4.381 RESID 80 (T): H 7.858 7.858 8.429 -0.571 RESID 81 (Q): N 125.303 125.303 120.401 4.902 RESID 81 (Q): HA 4.044 4.044 3.959 0.085 RESID 81 (Q): CA 56.969 56.969 58.915 -1.946 RESID 81 (Q): CB 26.077 26.077 28.294 -2.217 RESID 81 (Q): H 8.765 8.765 8.370 0.395 RESID 82 (K): N 120.458 120.458 118.970 1.488 RESID 82 (K): HA 4.089 4.089 3.981 0.108 RESID 82 (K): CA 57.312 57.312 58.581 -1.269 RESID 82 (K): CB 30.154 30.154 31.743 -1.589 RESID 82 (K): H 7.521 7.521 7.799 -0.278 RESID 83 (A): N 125.234 125.234 122.113 3.121 RESID 83 (A): HA 4.217 4.217 3.916 0.301 RESID 83 (A): CA 52.442 52.442 54.729 -2.287 RESID 83 (A): CB 15.287 15.287 17.914 -2.627 RESID 83 (A): H 7.782 7.782 7.708 0.074 RESID 84 (L): N 123.348 123.348 119.017 4.331 RESID 84 (L): HA 4.058 4.058 3.877 0.181 RESID 84 (L): CA 55.499 55.499 58.457 -2.958 RESID 84 (L): CB 39.308 39.308 41.077 -1.769 RESID 84 (L): H 8.590 8.590 7.465 1.125 RESID 85 (L): N 122.872 122.872 118.664 4.208 RESID 85 (L): HA 4.170 4.170 3.893 0.277 RESID 85 (L): CA 55.396 55.396 57.739 -2.343 RESID 85 (L): CB 38.741 38.741 41.355 -2.614 RESID 85 (L): H 7.892 7.892 7.693 0.199 RESID 86 (E): N 122.713 122.713 118.786 3.927 RESID 86 (E): HA 4.085 4.085 4.174 -0.089 RESID 86 (E): CA 56.745 56.745 58.780 -2.035 RESID 86 (E): CB 26.903 26.903 29.859 -2.956 RESID 86 (E): H 8.124 8.124 8.342 -0.218 RESID 87 (A): N 123.163 123.163 121.927 1.236 RESID 87 (A): HA 4.141 4.141 4.272 -0.131 RESID 87 (A): CA 52.268 52.268 54.413 -2.145 RESID 87 (A): CB 15.632 15.632 19.630 -3.998 RESID 87 (A): H 7.765 7.765 7.662 0.103 RESID 88 (E): N 121.945 121.945 118.294 3.651 RESID 88 (E): HA 4.084 4.084 3.946 0.138 RESID 88 (E): CA 56.935 56.935 58.966 -2.031 RESID 88 (E): CB 28.027 28.027 29.424 -1.397 RESID 88 (E): H 7.846 7.846 8.423 -0.577 RESID 89 (E): N 117.978 117.978 116.156 1.822 RESID 89 (E): HA 4.093 4.093 4.091 0.002 RESID 89 (E): CA 55.214 55.214 58.419 -3.205 RESID 89 (E): CB 27.407 27.407 29.701 -2.294 RESID 89 (E): H 7.634 7.634 8.015 -0.381 RESID 90 (K): N 117.519 117.519 115.435 2.084 RESID 90 (K): HA 4.431 4.431 4.433 -0.002 RESID 90 (K): CA 53.018 53.018 55.413 -2.395 RESID 90 (K): CB 31.031 31.031 33.118 -2.087 RESID 90 (K): H 7.247 7.247 7.522 -0.275 RESID 91 (D): N 124.888 124.888 123.747 1.141 RESID 91 (D): HA 4.683 4.683 4.487 0.196 RESID 91 (D): CA 51.199 51.199 54.820 -3.621 RESID 91 (D): CB 39.581 39.581 42.121 -2.541 RESID 91 (D): H 7.370 7.370 7.898 -0.528 RESID 92 (K): N 129.311 129.311 128.063 1.248 RESID 92 (K): HA 4.013 4.013 3.864 0.149 RESID 92 (K): CA 57.216 57.216 59.410 -2.194 RESID 92 (K): CB 30.015 30.015 32.502 -2.487 RESID 92 (K): H 8.795 8.795 8.723 0.072 RESID 93 (S): N 118.112 118.112 113.200 4.912 RESID 93 (S): HA 4.439 4.439 4.230 0.209 RESID 93 (S): CA 58.945 58.945 60.816 -1.871 RESID 93 (S): CB 60.278 60.278 63.349 -3.071 RESID 93 (S): H 8.488 8.488 8.302 0.186 RESID 94 (I): N 128.950 128.950 121.641 7.309 RESID 94 (I): HA 3.482 3.482 3.740 -0.258 RESID 94 (I): CA 62.349 62.349 63.619 -1.270 RESID 94 (I): CB 34.753 34.753 38.284 -3.531 RESID 94 (I): H 7.722 7.722 7.553 0.169 RESID 95 (I): N 123.598 123.598 121.976 1.622 RESID 95 (I): HA 3.595 3.595 3.501 0.094 RESID 95 (I): CA 62.747 62.747 66.006 -3.259 RESID 95 (I): CB 35.972 35.972 37.748 -1.776 RESID 95 (I): H 8.378 8.378 8.281 0.097 RESID 96 (E): N 118.317 118.317 117.435 0.882 RESID 96 (E): HA 3.984 3.984 3.954 0.030 RESID 96 (E): CA 56.495 56.495 59.263 -2.768 RESID 96 (E): CB 27.173 27.173 28.807 -1.634 RESID 96 (E): H 7.680 7.680 7.750 -0.070 RESID 97 (A): N 124.797 124.797 122.531 2.266 RESID 97 (A): HA 3.825 3.825 3.738 0.087 RESID 97 (A): CA 52.297 52.297 54.319 -2.022 RESID 97 (A): CB 14.989 14.989 17.547 -2.558 RESID 97 (A): H 7.383 7.383 7.559 -0.176 RESID 98 (R): N 115.469 115.469 115.640 -0.171 RESID 98 (R): HA 4.306 4.306 4.354 -0.048 RESID 98 (R): CA 56.490 56.490 58.161 -1.671 RESID 98 (R): CB 28.238 28.238 29.931 -1.694 RESID 98 (R): H 8.229 8.229 7.794 0.435 RESID 99 (K): N 120.219 120.219 117.498 2.721 RESID 99 (K): HA 4.258 4.258 4.151 0.107 RESID 99 (K): CA 55.241 55.241 56.803 -1.562 RESID 99 (K): CB 30.496 30.496 32.603 -2.107 RESID 99 (K): H 7.270 7.270 7.366 -0.096 RESID 100 (L): N 123.800 123.800 120.441 3.359 RESID 100 (L): HA 4.341 4.341 4.382 -0.041 RESID 100 (L): CA 52.079 52.079 54.101 -2.022 RESID 100 (L): CB 39.131 39.131 42.065 -2.934 RESID 100 (L): H 7.837 7.837 7.782 0.055 RESID 101 (A): N 130.512 130.512 125.167 5.345 RESID 101 (A): HA 4.376 4.376 4.415 -0.039 RESID 101 (A): CA 50.404 50.404 53.163 -2.759 RESID 101 (A): CB 15.796 15.796 18.495 -2.700 RESID 101 (A): H 8.213 8.213 8.863 -0.650 RESID 102 (G): N 110.659 110.659 105.706 4.953 RESID 102 (G): CA 43.893 43.893 45.231 -1.339 RESID 102 (G): H 8.738 8.738 7.402 1.336 RESID 103 (F): N 123.097 123.097 121.473 1.624 RESID 103 (F): HA 5.220 5.220 5.258 -0.038 RESID 103 (F): CA 53.768 53.768 56.548 -2.780 RESID 103 (F): CB 40.574 40.574 42.370 -1.796 RESID 103 (F): H 7.514 7.514 7.485 0.029 RESID 104 (K): N 130.652 130.652 123.583 7.069 RESID 104 (K): HA 4.120 4.120 4.140 -0.020 RESID 104 (K): CA 52.979 52.979 54.392 -1.413 RESID 104 (K): CB 34.237 34.237 37.030 -2.793 RESID 104 (K): H 7.473 7.473 7.630 -0.157 RESID 105 (L): N 127.372 127.372 121.447 5.925 RESID 105 (L): HA 4.996 4.996 5.055 -0.059 RESID 105 (L): CA 51.736 51.736 53.204 -1.468 RESID 105 (L): CB 43.964 43.964 45.942 -1.978 RESID 105 (L): H 8.393 8.393 8.155 0.238 RESID 106 (E): N 129.358 129.358 122.337 7.021 RESID 106 (E): HA 4.844 4.844 4.770 0.074 RESID 106 (E): CA 52.790 52.790 54.606 -1.816 RESID 106 (E): CB 31.628 31.628 33.797 -2.169 RESID 106 (E): H 8.849 8.849 9.024 -0.175 RESID 107 (T): N 131.118 131.118 113.681 17.437 RESID 107 (T): HA 5.110 5.110 5.129 -0.019 RESID 107 (T): CA 59.832 59.832 60.295 -0.464 RESID 107 (T): CB 66.671 66.671 71.414 -4.743 RESID 107 (T): H 9.433 9.433 8.353 1.080 RESID 108 (K): N 129.114 129.114 122.548 6.566 RESID 108 (K): HA 4.824 4.824 4.651 0.173 RESID 108 (K): CA 52.194 52.194 55.207 -3.013 RESID 108 (K): CB 34.388 34.388 35.996 -1.609 RESID 108 (K): H 9.410 9.410 9.141 0.269 RESID 109 (L): N 129.323 129.323 127.241 2.082 RESID 109 (L): HA 4.704 4.704 4.571 0.133 RESID 109 (L): CA 52.108 52.108 53.453 -1.345 RESID 109 (L): CB 39.655 39.655 41.661 -2.006 RESID 109 (L): H 8.862 8.862 9.147 -0.285 RESID 110 (L): N 129.123 129.123 127.600 1.523 RESID 110 (L): HA 4.223 4.223 4.134 0.089 RESID 110 (L): CA 53.782 53.782 56.846 -3.064 RESID 110 (L): CB 40.661 40.661 42.401 -1.740 RESID 110 (L): H 8.373 8.373 8.496 -0.123 RESID 111 (S): N 114.587 114.587 109.880 4.707 RESID 111 (S): HA 4.557 4.557 4.570 -0.013 RESID 111 (S): CA 53.889 53.889 57.295 -3.406 RESID 111 (S): CB 61.830 61.830 64.638 -2.808 RESID 111 (S): H 8.400 8.400 7.540 0.860 RESID 112 (A): N 118.269 118.269 122.184 -3.915 RESID 112 (A): HA 4.309 4.309 4.322 -0.013 RESID 112 (A): CA 51.214 51.214 54.144 -2.930 RESID 112 (A): CB 16.588 16.588 18.208 -1.620 RESID 112 (A): H 8.556 8.556 8.627 -0.071 RESID 113 (T): N 102.878 102.878 105.337 -2.459 RESID 113 (T): HA 4.662 4.662 4.573 0.089 RESID 113 (T): CA 58.689 58.689 61.820 -3.131 RESID 113 (T): CB 67.905 67.905 70.712 -2.807 RESID 113 (T): H 8.065 8.065 7.517 0.548 RESID 114 (E): N 126.514 126.514 121.088 5.426 RESID 114 (E): HA 5.014 5.014 4.967 0.047 RESID 114 (E): CA 54.007 54.007 55.850 -1.843 RESID 114 (E): CB 32.913 32.913 34.109 -1.196 RESID 114 (E): H 7.357 7.357 7.608 -0.251 RESID 115 (L): N 128.058 128.058 119.883 8.175 RESID 115 (L): HA 4.922 4.922 5.191 -0.269 RESID 115 (L): CA 51.324 51.324 52.645 -1.321 RESID 115 (L): CB 44.139 44.139 45.973 -1.834 RESID 115 (L): H 8.930 8.930 8.477 0.453 RESID 116 (Q): N 126.540 126.540 118.277 8.263 RESID 116 (Q): HA 5.715 5.715 5.026 0.689 RESID 116 (Q): CA 51.700 51.700 55.117 -3.417 RESID 116 (Q): CB 32.292 32.292 33.545 -1.253 RESID 116 (Q): H 9.221 9.221 8.967 0.254 RESID 117 (T): N 125.213 125.213 121.658 3.555 RESID 117 (T): HA 5.353 5.353 5.239 0.114 RESID 117 (T): CA 58.926 58.926 61.561 -2.635 RESID 117 (T): CB 68.948 68.948 72.681 -3.733 RESID 117 (T): H 9.030 9.030 8.716 0.314 RESID 118 (T): N 127.799 127.799 119.626 8.173 RESID 118 (T): HA 5.527 5.527 5.077 0.450 RESID 118 (T): CA 59.201 59.201 61.862 -2.662 RESID 118 (T): CB 67.721 67.721 71.643 -3.922 RESID 118 (T): H 9.459 9.459 8.761 0.698 RESID 119 (T): N 129.258 129.258 123.485 5.773 RESID 119 (T): HA 4.885 4.885 4.496 0.389 RESID 119 (T): CA 58.463 58.463 62.340 -3.877 RESID 119 (T): CB 67.459 67.459 69.672 -2.213 RESID 119 (T): H 9.147 9.147 8.751 0.396 RESID 120 (S): N 123.389 123.389 119.891 3.498 RESID 120 (S): HA 5.328 5.328 5.117 0.211 RESID 120 (S): CA 54.386 54.386 56.985 -2.599 RESID 120 (S): CB 63.031 63.031 65.760 -2.729 RESID 120 (S): H 8.786 8.786 8.468 0.318 RESID 121 (F): N 121.245 121.245 120.793 0.452 RESID 121 (F): HA 5.112 5.112 4.906 0.206 RESID 121 (F): CA 53.192 53.192 56.714 -3.522 RESID 121 (F): CB 40.265 40.265 41.190 -0.925 RESID 121 (F): H 8.831 8.831 9.258 -0.427 RESID 122 (D): N 124.765 124.765 126.677 -1.912 RESID 122 (D): HA 4.840 4.840 4.860 -0.020 RESID 122 (D): CA 49.837 49.837 53.513 -3.676 RESID 122 (D): CB 38.485 38.485 39.508 -1.023 RESID 122 (D): H 8.819 8.819 9.061 -0.242 RESID 123 (F): N 124.303 124.303 122.807 1.496 RESID 123 (F): HA 4.674 4.674 4.262 0.412 RESID 123 (F): CA 57.798 57.798 59.954 -2.156 RESID 123 (F): CB 35.540 35.540 38.331 -2.791 RESID 123 (F): H 8.262 8.262 7.879 0.383 RESID 124 (Q): N 120.792 120.792 116.954 3.838 RESID 124 (Q): HA 4.434 4.434 4.151 0.283 RESID 124 (Q): CA 56.083 56.083 58.233 -2.150 RESID 124 (Q): CB 27.129 27.129 29.008 -1.879 RESID 124 (Q): H 8.954 8.954 8.043 0.911 RESID 125 (V): N 114.091 114.091 110.320 3.771 RESID 125 (V): HA 4.409 4.409 4.398 0.011 RESID 125 (V): CA 59.298 59.298 61.688 -2.390 RESID 125 (V): CB 32.572 32.572 33.655 -1.083 RESID 125 (V): H 7.026 7.026 7.976 -0.950 RESID 126 (L): N 125.158 125.158 122.318 2.840 RESID 126 (L): HA 4.475 4.475 4.555 -0.080 RESID 126 (L): CA 53.175 53.175 54.851 -1.676 RESID 126 (L): CB 42.054 42.054 44.017 -1.963 RESID 126 (L): H 8.106 8.106 7.751 0.355 RESID 127 (D): N 130.026 130.026 126.301 3.725 RESID 127 (D): HA 4.841 4.841 4.806 0.035 RESID 127 (D): CA 50.198 50.198 52.737 -2.539 RESID 127 (D): CB 37.689 37.689 40.060 -2.371 RESID 127 (D): H 9.129 9.129 8.826 0.303 RESID 128 (V): N 128.833 128.833 124.748 4.085 RESID 128 (V): HA 3.524 3.524 3.603 -0.079 RESID 128 (V): CA 63.668 63.668 65.535 -1.867 RESID 128 (V): CB 29.495 29.495 31.723 -2.228 RESID 128 (V): H 8.288 8.288 7.883 0.405 RESID 129 (K): N 123.914 123.914 120.490 3.424 RESID 129 (K): HA 4.043 4.043 3.978 0.065 RESID 129 (K): CA 56.789 56.789 59.294 -2.505 RESID 129 (K): CB 28.937 28.937 31.961 -3.024 RESID 129 (K): H 8.226 8.226 8.112 0.114 RESID 130 (K): N 121.888 121.888 117.285 4.603 RESID 130 (K): HA 4.085 4.085 4.191 -0.106 RESID 130 (K): CA 56.146 56.146 58.492 -2.345 RESID 130 (K): CB 30.340 30.340 33.032 -2.692 RESID 130 (K): H 7.590 7.590 7.910 -0.320 RESID 131 (A): N 123.088 123.088 123.535 -0.447 RESID 131 (A): HA 3.927 3.927 4.110 -0.183 RESID 131 (A): CA 52.402 52.402 55.321 -2.919 RESID 131 (A): CB 16.447 16.447 18.101 -1.654 RESID 131 (A): H 8.506 8.506 8.558 -0.052 RESID 132 (S): N 110.456 110.456 112.260 -1.804 RESID 132 (S): HA 4.117 4.117 4.202 -0.085 RESID 132 (S): CA 58.289 58.289 60.543 -2.254 RESID 132 (S): CB 61.034 61.034 62.856 -1.822 RESID 132 (S): H 7.986 7.986 7.890 0.096 RESID 133 (Q): N 119.034 119.034 118.495 0.539 RESID 133 (Q): HA 4.402 4.402 4.406 -0.004 RESID 133 (Q): CA 52.525 52.525 54.817 -2.292 RESID 133 (Q): CB 27.234 27.234 29.446 -2.212 RESID 133 (Q): H 7.233 7.233 7.663 -0.430 RESID 134 (L): N 123.291 123.291 121.702 1.589 RESID 134 (L): HA 4.393 4.393 4.358 0.035 RESID 134 (L): CA 52.316 52.316 54.539 -2.223 RESID 134 (L): CB 38.847 38.847 42.248 -3.401 RESID 134 (L): H 7.411 7.411 7.495 -0.084 RESID 135 (E): N 128.446 128.446 126.192 2.254 RESID 135 (E): HA 3.946 3.946 3.961 -0.015 RESID 135 (E): CA 57.384 57.384 59.987 -2.603 RESID 135 (E): CB 27.296 27.296 29.364 -2.068 RESID 135 (E): H 8.986 8.986 9.214 -0.228 RESID 136 (H): N 117.593 117.593 117.074 0.519 RESID 136 (H): HA 4.383 4.383 4.456 -0.073 RESID 136 (H): CA 56.685 56.685 58.304 -1.619 RESID 136 (H): CB 28.413 28.413 29.982 -1.569 RESID 136 (H): H 9.226 9.226 8.248 0.978 RESID 137 (L): N 115.463 115.463 115.194 0.269 RESID 137 (L): HA 4.507 4.507 4.577 -0.070 RESID 137 (L): CA 51.948 51.948 54.870 -2.922 RESID 137 (L): CB 39.807 39.807 43.273 -3.466 RESID 137 (L): H 7.090 7.090 8.110 -1.020 RESID 138 (K): N 124.686 124.686 121.208 3.478 RESID 138 (K): HA 4.169 4.169 4.247 -0.078 RESID 138 (K): CA 57.158 57.158 58.770 -1.612 RESID 138 (K): CB 30.088 30.088 32.151 -2.063 RESID 138 (K): H 7.698 7.698 7.949 -0.251 RESID 139 (N): N 118.077 118.077 112.910 5.167 RESID 139 (N): HA 4.673 4.673 4.664 0.009 RESID 139 (N): CA 51.782 51.782 53.447 -1.665 RESID 139 (N): CB 35.817 35.817 38.498 -2.681 RESID 139 (N): H 8.485 8.485 8.147 0.338 RESID 140 (I): N 120.880 120.880 120.638 0.242 RESID 140 (I): HA 4.030 4.030 4.181 -0.151 RESID 140 (I): CA 59.566 59.566 61.504 -1.938 RESID 140 (I): CB 35.774 35.774 38.434 -2.660 RESID 140 (I): H 7.549 7.549 7.699 -0.150 RESID 141 (G): N 110.676 110.676 114.214 -3.538 RESID 141 (G): CA 44.664 44.664 45.018 -0.354 RESID 141 (G): H 7.663 7.663 8.696 -1.033 RESID 142 (L): N 123.857 123.857 122.123 1.734 RESID 142 (L): HA 3.693 3.693 3.695 -0.002 RESID 142 (L): CA 55.193 55.193 57.363 -2.170 RESID 142 (L): CB 40.609 40.609 41.946 -1.337 RESID 142 (L): H 8.496 8.496 7.388 1.108 RESID 143 (E): N 118.407 118.407 119.160 -0.753 RESID 143 (E): HA 3.786 3.786 3.804 -0.018 RESID 143 (E): CA 57.222 57.222 59.750 -2.528 RESID 143 (E): CB 26.513 26.513 29.209 -2.696 RESID 143 (E): H 8.672 8.672 8.262 0.410 RESID 144 (N): N 118.477 118.477 117.393 1.084 RESID 144 (N): HA 4.442 4.442 4.435 0.007 RESID 144 (N): CA 52.712 52.712 55.309 -2.597 RESID 144 (N): CB 35.955 35.955 37.912 -1.957 RESID 144 (N): H 7.656 7.656 8.065 -0.409 RESID 145 (L): N 125.354 125.354 122.872 2.482 RESID 145 (L): HA 3.797 3.797 3.764 0.033 RESID 145 (L): CA 56.323 56.323 57.741 -1.418 RESID 145 (L): CB 39.573 39.573 41.709 -2.136 RESID 145 (L): H 7.758 7.758 7.818 -0.060 RESID 146 (L): N 116.372 116.372 114.736 1.636 RESID 146 (L): HA 3.876 3.876 3.607 0.269 RESID 146 (L): CA 53.243 53.243 56.324 -3.081 RESID 146 (L): CB 38.897 38.897 41.757 -2.860 RESID 146 (L): H 7.242 7.242 7.643 -0.401 RESID 147 (K): N 120.054 120.054 118.385 1.669 RESID 147 (K): HA 4.312 4.312 4.236 0.076 RESID 147 (K): CA 54.623 54.623 56.499 -1.876 RESID 147 (K): CB 30.260 30.260 31.982 -1.722 RESID 147 (K): H 7.185 7.185 7.544 -0.359 RESID 148 (N): N 119.498 119.498 116.755 2.743 RESID 148 (N): HA 4.962 4.962 4.885 0.077 RESID 148 (N): CA 49.774 49.774 51.383 -1.609 RESID 148 (N): CB 39.486 39.486 39.881 -0.395 RESID 148 (N): H 7.698 7.698 7.650 0.048 RESID 149 (E): N 122.834 122.834 118.125 4.709 RESID 149 (E): HA 4.601 4.601 4.449 0.152 RESID 149 (E): CA 52.219 52.219 54.807 -2.588 RESID 149 (E): CB 26.810 26.810 29.570 -2.760 RESID 149 (E): H 8.767 8.767 8.564 0.203 RESID 150 (P): HA 3.608 3.608 2.796 0.812 RESID 150 (P): CA 63.242 63.242 64.063 -0.821 RESID 150 (P): CB 28.095 28.095 31.144 -3.049 RESID 151 (S): N 112.839 112.839 112.102 0.737 RESID 151 (S): HA 3.835 3.835 4.223 -0.388 RESID 151 (S): CA 59.270 59.270 59.455 -0.185 RESID 151 (S): CB 59.451 59.451 62.517 -3.066 RESID 151 (S): H 8.519 8.519 7.715 0.804 RESID 152 (K): N 126.710 126.710 121.723 4.987 RESID 152 (K): HA 4.248 4.248 3.996 0.252 RESID 152 (K): CA 55.765 55.765 59.794 -4.029 RESID 152 (K): CB 30.257 30.257 32.377 -2.120 RESID 152 (K): H 7.006 7.006 7.816 -0.810 RESID 153 (Y): N 123.239 123.239 115.087 8.152 RESID 153 (Y): HA 4.258 4.258 4.494 -0.236 RESID 153 (Y): CA 59.309 59.309 57.173 2.136 RESID 153 (Y): CB 36.334 36.334 37.364 -1.030 RESID 153 (Y): H 8.058 8.058 8.282 -0.224 RESID 154 (I): N 120.253 120.253 121.144 -0.891 RESID 154 (I): HA 3.373 3.373 3.289 0.084 RESID 154 (I): CA 63.114 63.114 65.128 -2.014 RESID 154 (I): CB 35.948 35.948 37.174 -1.226 RESID 154 (I): H 8.193 8.193 7.609 0.584 RESID 155 (S): N 117.178 117.178 115.492 1.686 RESID 155 (S): HA 4.091 4.091 4.034 0.057 RESID 155 (S): CA 59.961 59.961 61.937 -1.976 RESID 155 (S): CB 60.148 60.148 62.704 -2.556 RESID 155 (S): H 8.020 8.020 7.884 0.136 RESID 156 (D): N 125.479 125.479 119.656 5.823 RESID 156 (D): HA 4.427 4.427 4.449 -0.022 RESID 156 (D): CA 54.760 54.760 56.654 -1.894 RESID 156 (D): CB 37.873 37.873 40.994 -3.121 RESID 156 (D): H 8.638 8.638 7.773 0.865 RESID 157 (R): N 121.542 121.542 118.532 3.010 RESID 157 (R): HA 4.111 4.111 4.147 -0.036 RESID 157 (R): CA 55.928 55.928 57.591 -1.663 RESID 157 (R): CB 27.816 27.816 29.456 -1.640 RESID 157 (R): H 7.888 7.888 7.475 0.413 RESID 158 (L): N 124.257 124.257 121.134 3.123 RESID 158 (L): HA 4.271 4.271 4.208 0.063 RESID 158 (L): CA 55.213 55.213 58.319 -3.106 RESID 158 (L): CB 38.945 38.945 41.471 -2.526 RESID 158 (L): H 8.442 8.442 7.735 0.707 RESID 159 (A): N 124.146 124.146 121.412 2.734 RESID 159 (A): HA 4.332 4.332 4.069 0.263 RESID 159 (A): CA 51.432 51.432 54.682 -3.250 RESID 159 (A): CB 15.907 15.907 18.091 -2.184 RESID 159 (A): H 8.086 8.086 8.426 -0.340 RESID 160 (N): N 118.093 118.093 115.984 2.109 RESID 160 (N): HA 4.992 4.992 4.748 0.244 RESID 160 (N): CA 50.577 50.577 52.959 -2.382 RESID 160 (N): CB 37.733 37.733 39.170 -1.437 RESID 160 (N): H 7.445 7.445 7.807 -0.362 RESID 161 (G): N 108.365 108.365 107.414 0.951 RESID 161 (G): CA 43.646 43.646 45.084 -1.438 RESID 161 (G): H 7.743 7.743 8.004 -0.261 RESID 162 (A): N 123.928 123.928 122.746 1.182 RESID 162 (A): HA 4.873 4.873 5.071 -0.198 RESID 162 (A): CA 49.526 49.526 51.006 -1.480 RESID 162 (A): CB 18.060 18.060 22.196 -4.136 RESID 162 (A): H 8.035 8.035 7.496 0.539 RESID 163 (T): N 113.286 113.286 110.985 2.301 RESID 163 (T): HA 4.703 4.703 4.662 0.041 RESID 163 (T): CA 57.791 57.791 60.401 -2.610 RESID 163 (T): CB 68.974 68.974 71.513 -2.539 RESID 163 (T): H 8.451 8.451 8.653 -0.202 RESID 164 (E): N 125.905 125.905 119.790 6.115 RESID 164 (E): HA 5.060 5.060 4.695 0.365 RESID 164 (E): CA 53.585 53.585 55.497 -1.912 RESID 164 (E): CB 29.211 29.211 30.859 -1.648 RESID 164 (E): H 8.716 8.716 8.499 0.217 N HA C CA CB H RESID 3 (A): 4.287 -0.519 ----- -1.493 -4.583 -0.432 RESID 4 (T): 3.093 -0.328 ----- -2.440 -2.617 -0.334 RESID 5 (K): 5.758 -0.100 ----- -1.707 -3.332 -0.069 RESID 6 (T): 4.169 -0.125 ----- -2.685 -1.860 0.006 RESID 7 (E): 2.326 -0.006 ----- -2.182 -2.497 0.094 RESID 8 (K): 4.724 ----- ----- -1.418 -3.930 -0.217 RESID 9 (D): 2.809 -0.458 ----- -2.653 -2.680 -0.351 RESID 10 (T): -0.104 -0.096 ----- -2.196 -2.478 -0.351 RESID 11 (L): 1.028 0.189 ----- -3.481 -2.971 -0.772 RESID 12 (Q): 3.267 -0.467 ----- -1.358 -4.277 -0.298 RESID 13 (S): 3.984 -0.517 ----- -1.866 -3.511 -0.512 RESID 14 (A): 3.929 -0.360 ----- -1.909 -1.891 -0.526 RESID 15 (L): 4.049 -0.173 ----- -2.741 -1.863 -0.550 RESID 16 (P): ----- -0.235 ----- -2.403 -3.554 ----- RESID 17 (V): 2.234 -0.399 ----- -1.974 -3.413 -0.285 RESID 18 (I): 5.285 -0.468 ----- -2.607 -4.075 -0.498 RESID 19 (E): 4.915 -0.603 ----- -1.236 -4.618 -0.253 RESID 20 (N): 4.885 -0.687 ----- -1.935 -4.649 -0.490 RESID 21 (A): 3.493 -0.191 ----- -0.983 -3.787 -0.094 RESID 22 (E): 1.721 0.109 ----- -2.374 -2.186 -0.002 RESID 23 (K): -0.545 -0.203 ----- -1.197 -3.996 0.276 RESID 24 (N): -2.931 0.183 ----- -3.374 -2.373 -0.184 RESID 25 (T): 0.811 -0.001 ----- -1.337 -2.742 -0.052 RESID 26 (V): 1.765 -0.128 ----- -1.730 -2.934 -0.194 RESID 27 (V): 7.875 -0.488 ----- -0.926 -2.330 0.020 RESID 28 (T): 7.831 0.745 ----- -3.147 -1.341 0.056 RESID 29 (K): 1.323 0.495 ----- -4.444 0.574 0.384 RESID 30 (T): 3.818 0.287 ----- -2.217 -2.498 0.602 RESID 31 (L): 1.507 0.264 ----- -2.651 0.761 0.544 RESID 32 (V): 1.005 0.527 ----- -3.078 -1.507 0.532 RESID 33 (L): 3.699 -0.070 ----- 0.060 -3.988 0.631 RESID 34 (P): ----- 0.010 ----- -1.793 -2.631 ----- RESID 35 (K): 10.560 0.055 ----- -1.936 -2.087 0.473 RESID 36 (S): 5.121 0.178 ----- -2.142 -0.097 0.081 RESID 37 (D): 3.991 0.129 ----- -2.575 -1.845 0.745 RESID 38 (D): -2.520 0.083 ----- -4.193 -2.933 -0.405 RESID 39 (G): 3.903 ----- ----- -2.859 ----- 0.410 RESID 40 (S): 4.690 0.060 ----- -1.902 -1.854 0.607 RESID 41 (Q): 0.581 0.206 ----- -1.324 -3.042 -0.431 RESID 42 (Q): 10.454 0.620 ----- -1.959 -2.626 0.583 RESID 43 (T): 6.266 0.078 ----- -1.868 -3.521 0.568 RESID 44 (Q): 5.757 0.490 ----- -3.087 -4.373 1.161 RESID 45 (T): 2.130 0.328 ----- -2.357 -2.178 0.791 RESID 46 (I): 5.146 0.124 ----- -2.310 0.403 0.385 RESID 47 (T): -0.650 1.066 ----- -4.367 -1.377 -0.081 RESID 48 (Y): 4.767 0.107 ----- -2.033 -2.000 1.575 RESID 49 (K): 3.450 0.085 ----- -3.297 -1.006 -0.199 RESID 50 (D): 8.432 -0.500 ----- 0.030 -5.218 1.146 RESID 51 (K): 6.193 0.006 ----- -2.964 -4.274 0.255 RESID 52 (T): 5.604 0.273 ----- -0.898 -2.541 1.101 RESID 53 (F): 6.760 -0.114 ----- -1.335 0.292 0.697 RESID 54 (L): 0.360 0.330 ----- -2.006 -2.841 0.319 RESID 55 (S): 4.588 -0.084 ----- -2.048 -3.598 0.699 RESID 56 (L): 1.530 -0.188 ----- -1.164 -1.341 -0.398 RESID 57 (A): 6.411 0.136 ----- -2.281 -3.690 0.834 RESID 58 (I): 5.241 0.039 ----- -2.046 -1.867 0.722 RESID 59 (Q): 4.896 0.698 ----- -3.954 -1.153 0.676 RESID 60 (Q): 8.455 0.151 ----- -2.560 -4.245 0.324 RESID 61 (K): 6.064 0.441 ----- -2.996 -3.319 -0.018 RESID 62 (R): 2.605 0.068 ----- -2.842 -2.098 0.908 RESID 63 (P): ----- 0.226 ----- -2.883 -2.347 ----- RESID 64 (V): 1.685 -0.300 ----- -2.415 -1.887 -0.598 RESID 65 (S): 3.876 -0.205 ----- -3.124 -2.088 -0.353 RESID 66 (D): 1.366 0.054 ----- -1.806 -2.433 0.034 RESID 67 (E): 1.740 0.122 ----- -1.875 -2.778 0.230 RESID 68 (L): 4.515 0.134 ----- -2.293 -1.724 -0.041 RESID 69 (K): 4.526 -0.004 ----- -2.579 -2.102 0.310 RESID 70 (T): 0.759 0.086 ----- -2.779 -2.122 0.313 RESID 71 (Y): 3.731 -0.133 ----- -1.496 -1.628 0.099 RESID 72 (I): 5.502 -0.166 ----- -2.103 -1.657 0.785 RESID 73 (D): 4.949 0.006 ----- -1.930 -2.878 0.942 RESID 74 (Q): -0.309 0.082 ----- -3.111 -1.694 -0.807 RESID 75 (H): 1.049 0.137 ----- -3.232 -4.256 0.265 RESID 76 (G): 7.125 ----- ----- -2.780 ----- 1.441 RESID 77 (V): 2.567 -0.153 ----- -0.491 -2.114 -0.016 RESID 78 (E): 6.092 0.142 ----- -1.336 -2.477 0.103 RESID 79 (E): 3.163 -0.089 ----- -2.283 -3.092 1.433 RESID 80 (T): 2.948 0.250 ----- -1.109 -4.381 -0.571 RESID 81 (Q): 4.902 0.085 ----- -1.946 -2.217 0.395 RESID 82 (K): 1.488 0.108 ----- -1.269 -1.589 -0.278 RESID 83 (A): 3.121 0.301 ----- -2.287 -2.627 0.074 RESID 84 (L): 4.331 0.181 ----- -2.958 -1.769 1.125 RESID 85 (L): 4.208 0.277 ----- -2.343 -2.614 0.199 RESID 86 (E): 3.927 -0.089 ----- -2.035 -2.956 -0.218 RESID 87 (A): 1.236 -0.131 ----- -2.145 -3.998 0.103 RESID 88 (E): 3.651 0.138 ----- -2.031 -1.397 -0.577 RESID 89 (E): 1.822 0.002 ----- -3.205 -2.294 -0.381 RESID 90 (K): 2.084 -0.002 ----- -2.395 -2.087 -0.275 RESID 91 (D): 1.141 0.196 ----- -3.621 -2.541 -0.528 RESID 92 (K): 1.248 0.149 ----- -2.194 -2.487 0.072 RESID 93 (S): 4.912 0.209 ----- -1.871 -3.071 0.186 RESID 94 (I): 7.309 -0.258 ----- -1.270 -3.531 0.169 RESID 95 (I): 1.622 0.094 ----- -3.259 -1.776 0.097 RESID 96 (E): 0.882 0.030 ----- -2.768 -1.634 -0.070 RESID 97 (A): 2.266 0.087 ----- -2.022 -2.558 -0.176 RESID 98 (R): -0.171 -0.048 ----- -1.671 -1.694 0.435 RESID 99 (K): 2.721 0.107 ----- -1.562 -2.107 -0.096 RESID 100 (L): 3.359 -0.041 ----- -2.022 -2.934 0.055 RESID 101 (A): 5.345 -0.039 ----- -2.759 -2.700 -0.650 RESID 102 (G): 4.953 ----- ----- -1.339 ----- 1.336 RESID 103 (F): 1.624 -0.038 ----- -2.780 -1.796 0.029 RESID 104 (K): 7.069 -0.020 ----- -1.413 -2.793 -0.157 RESID 105 (L): 5.925 -0.059 ----- -1.468 -1.978 0.238 RESID 106 (E): 7.021 0.074 ----- -1.816 -2.169 -0.175 RESID 107 (T): 17.437 -0.019 ----- -0.464 -4.743 1.080 RESID 108 (K): 6.566 0.173 ----- -3.013 -1.609 0.269 RESID 109 (L): 2.082 0.133 ----- -1.345 -2.006 -0.285 RESID 110 (L): 1.523 0.089 ----- -3.064 -1.740 -0.123 RESID 111 (S): 4.707 -0.013 ----- -3.406 -2.808 0.860 RESID 112 (A): -3.915 -0.013 ----- -2.930 -1.620 -0.071 RESID 113 (T): -2.459 0.089 ----- -3.131 -2.807 0.548 RESID 114 (E): 5.426 0.047 ----- -1.843 -1.196 -0.251 RESID 115 (L): 8.175 -0.269 ----- -1.321 -1.834 0.453 RESID 116 (Q): 8.263 0.689 ----- -3.417 -1.253 0.254 RESID 117 (T): 3.555 0.114 ----- -2.635 -3.733 0.314 RESID 118 (T): 8.173 0.450 ----- -2.662 -3.922 0.698 RESID 119 (T): 5.773 0.389 ----- -3.877 -2.213 0.396 RESID 120 (S): 3.498 0.211 ----- -2.599 -2.729 0.318 RESID 121 (F): 0.452 0.206 ----- -3.522 -0.925 -0.427 RESID 122 (D): -1.912 -0.020 ----- -3.676 -1.023 -0.242 RESID 123 (F): 1.496 0.412 ----- -2.156 -2.791 0.383 RESID 124 (Q): 3.838 0.283 ----- -2.150 -1.879 0.911 RESID 125 (V): 3.771 0.011 ----- -2.390 -1.083 -0.950 RESID 126 (L): 2.840 -0.080 ----- -1.676 -1.963 0.355 RESID 127 (D): 3.725 0.035 ----- -2.539 -2.371 0.303 RESID 128 (V): 4.085 -0.079 ----- -1.867 -2.228 0.405 RESID 129 (K): 3.424 0.065 ----- -2.505 -3.024 0.114 RESID 130 (K): 4.603 -0.106 ----- -2.345 -2.692 -0.320 RESID 131 (A): -0.447 -0.183 ----- -2.919 -1.654 -0.052 RESID 132 (S): -1.804 -0.085 ----- -2.254 -1.822 0.096 RESID 133 (Q): 0.539 -0.004 ----- -2.292 -2.212 -0.430 RESID 134 (L): 1.589 0.035 ----- -2.223 -3.401 -0.084 RESID 135 (E): 2.254 -0.015 ----- -2.603 -2.068 -0.228 RESID 136 (H): 0.519 -0.073 ----- -1.619 -1.569 0.978 RESID 137 (L): 0.269 -0.070 ----- -2.922 -3.466 -1.020 RESID 138 (K): 3.478 -0.078 ----- -1.612 -2.063 -0.251 RESID 139 (N): 5.167 0.009 ----- -1.665 -2.681 0.338 RESID 140 (I): 0.242 -0.151 ----- -1.938 -2.660 -0.150 RESID 141 (G): -3.538 ----- ----- -0.354 ----- -1.033 RESID 142 (L): 1.734 -0.002 ----- -2.170 -1.337 1.108 RESID 143 (E): -0.753 -0.018 ----- -2.528 -2.696 0.410 RESID 144 (N): 1.084 0.007 ----- -2.597 -1.957 -0.409 RESID 145 (L): 2.482 0.033 ----- -1.418 -2.136 -0.060 RESID 146 (L): 1.636 0.269 ----- -3.081 -2.860 -0.401 RESID 147 (K): 1.669 0.076 ----- -1.876 -1.722 -0.359 RESID 148 (N): 2.743 0.077 ----- -1.609 -0.395 0.048 RESID 149 (E): 4.709 0.152 ----- -2.588 -2.760 0.203 RESID 150 (P): ----- 0.812 ----- -0.821 -3.049 ----- RESID 151 (S): 0.737 -0.388 ----- -0.185 -3.066 0.804 RESID 152 (K): 4.987 0.252 ----- -4.029 -2.120 -0.810 RESID 153 (Y): 8.152 -0.236 ----- 2.136 -1.030 -0.224 RESID 154 (I): -0.891 0.084 ----- -2.014 -1.226 0.584 RESID 155 (S): 1.686 0.057 ----- -1.976 -2.556 0.136 RESID 156 (D): 5.823 -0.022 ----- -1.894 -3.121 0.865 RESID 157 (R): 3.010 -0.036 ----- -1.663 -1.640 0.413 RESID 158 (L): 3.123 0.063 ----- -3.106 -2.526 0.707 RESID 159 (A): 2.734 0.263 ----- -3.250 -2.184 -0.340 RESID 160 (N): 2.109 0.244 ----- -2.382 -1.437 -0.362 RESID 161 (G): 0.951 ----- ----- -1.438 ----- -0.261 RESID 162 (A): 1.182 -0.198 ----- -1.480 -4.136 0.539 RESID 163 (T): 2.301 0.041 ----- -2.610 -2.539 -0.202 RESID 164 (E): 6.115 0.365 ----- -1.912 -1.648 0.217 DATA CS_STAT_INFO N RMS: 4.404 ppm Count: 158 Average Difference: -3.334 +/- 2.887 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 157 Average Difference: -0.040 +/- 0.266 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: 2.377 ppm Count: 163 Average Difference: 2.203 +/- 0.894 ppm DATA CS_STAT_INFO CB RMS: 2.648 ppm Count: 158 Average Difference: 2.432 +/- 1.050 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 158 Average Difference: -0.130 +/- 0.524 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.675 4.675 5.207 -0.532 RESID 2 (P): CA 60.808 60.808 62.828 -2.020 RESID 2 (P): CB 30.070 30.070 33.584 -3.514 RESID 3 (A): N 126.741 126.741 122.065 4.676 RESID 3 (A): HA 4.494 4.494 5.079 -0.585 RESID 3 (A): CA 50.202 50.202 51.688 -1.486 RESID 3 (A): CB 16.818 16.818 21.569 -4.751 RESID 3 (A): H 8.440 8.440 8.910 -0.470 RESID 4 (T): N 116.015 116.015 113.304 2.711 RESID 4 (T): HA 4.393 4.393 4.821 -0.428 RESID 4 (T): CA 59.148 59.148 61.652 -2.504 RESID 4 (T): CB 67.580 67.580 69.826 -2.245 RESID 4 (T): H 8.050 8.050 8.421 -0.371 RESID 5 (K): N 126.350 126.350 122.429 3.921 RESID 5 (K): HA 4.505 4.505 4.610 -0.105 RESID 5 (K): CA 53.917 53.917 55.774 -1.857 RESID 5 (K): CB 30.684 30.684 33.912 -3.228 RESID 5 (K): H 8.332 8.332 8.545 -0.213 RESID 6 (T): N 118.124 118.124 115.836 2.288 RESID 6 (T): HA 4.440 4.440 4.596 -0.156 RESID 6 (T): CA 59.282 59.282 61.649 -2.367 RESID 6 (T): CB 67.685 67.685 70.488 -2.803 RESID 6 (T): H 8.283 8.283 8.482 -0.199 RESID 7 (E): N 125.934 125.934 123.602 2.332 RESID 7 (E): HA 4.344 4.344 4.854 -0.510 RESID 7 (E): CA 54.181 54.181 55.441 -1.260 RESID 7 (E): CB 27.816 27.816 32.260 -4.444 RESID 7 (E): H 8.487 8.487 8.631 -0.144 RESID 8 (K): N 123.945 123.945 123.363 0.582 RESID 8 (K): CA 53.935 53.935 56.081 -2.146 RESID 8 (K): CB 30.565 30.565 33.493 -2.928 RESID 8 (K): H 8.278 8.278 8.331 -0.053 RESID 9 (D): N 123.624 123.624 124.594 -0.970 RESID 9 (D): HA 4.339 4.339 4.540 -0.201 RESID 9 (D): CA 52.123 52.123 55.273 -3.150 RESID 9 (D): CB 38.933 38.933 40.868 -1.935 RESID 9 (D): H 8.277 8.277 8.696 -0.419 RESID 10 (T): N 116.812 116.812 119.732 -2.920 RESID 10 (T): HA 4.349 4.349 4.520 -0.171 RESID 10 (T): CA 59.634 59.634 62.455 -2.821 RESID 10 (T): CB 67.254 67.254 68.878 -1.624 RESID 10 (T): H 8.049 8.049 8.481 -0.432 RESID 11 (L): N 126.610 126.610 125.628 0.982 RESID 11 (L): HA 4.392 4.392 4.932 -0.540 RESID 11 (L): CA 53.078 53.078 53.046 0.032 RESID 11 (L): CB 39.633 39.633 44.131 -4.498 RESID 11 (L): H 8.191 8.191 7.858 0.333 RESID 12 (Q): N 123.274 123.274 119.980 3.294 RESID 12 (Q): HA 4.382 4.382 4.714 -0.332 RESID 12 (Q): CA 53.574 53.574 55.652 -2.078 RESID 12 (Q): CB 26.803 26.803 29.216 -2.413 RESID 12 (Q): H 8.280 8.280 8.533 -0.253 RESID 13 (S): N 119.027 119.027 118.713 0.314 RESID 13 (S): HA 4.471 4.471 4.719 -0.248 RESID 13 (S): CA 55.869 55.869 57.349 -1.480 RESID 13 (S): CB 61.424 61.424 64.603 -3.179 RESID 13 (S): H 8.178 8.178 8.531 -0.353 RESID 14 (A): N 128.314 128.314 127.479 0.835 RESID 14 (A): HA 4.434 4.434 4.658 -0.224 RESID 14 (A): CA 49.696 49.696 51.589 -1.893 RESID 14 (A): CB 17.081 17.081 17.773 -0.692 RESID 14 (A): H 8.195 8.195 8.535 -0.340 RESID 15 (L): N 125.175 125.175 123.268 1.907 RESID 15 (L): HA 4.640 4.640 4.949 -0.309 RESID 15 (L): CA 50.604 50.604 52.721 -2.117 RESID 15 (L): CB 39.467 39.467 41.473 -2.006 RESID 15 (L): H 8.050 8.050 7.787 0.263 RESID 16 (P): HA 4.504 4.504 4.551 -0.047 RESID 16 (P): CA 60.631 60.631 62.486 -1.855 RESID 16 (P): CB 29.658 29.658 31.882 -2.224 RESID 17 (V): N 123.223 123.223 117.437 5.786 RESID 17 (V): HA 4.134 4.134 4.072 0.062 RESID 17 (V): CA 59.827 59.827 61.539 -1.712 RESID 17 (V): CB 30.377 30.377 31.933 -1.556 RESID 17 (V): H 8.134 8.134 7.926 0.208 RESID 18 (I): N 127.777 127.777 119.376 8.401 RESID 18 (I): HA 4.243 4.243 4.840 -0.597 RESID 18 (I): CA 58.322 58.322 60.536 -2.214 RESID 18 (I): CB 36.254 36.254 41.078 -4.824 RESID 18 (I): H 8.187 8.187 8.614 -0.427 RESID 19 (E): N 128.148 128.148 123.514 4.634 RESID 19 (E): HA 4.337 4.337 4.470 -0.133 RESID 19 (E): CA 54.091 54.091 56.023 -1.932 RESID 19 (E): CB 28.176 28.176 31.815 -3.639 RESID 19 (E): H 8.475 8.475 8.629 -0.154 RESID 20 (N): N 122.788 122.788 122.142 0.646 RESID 20 (N): HA 4.695 4.695 4.996 -0.301 RESID 20 (N): CA 50.822 50.822 53.364 -2.542 RESID 20 (N): CB 36.366 36.366 38.593 -2.227 RESID 20 (N): H 8.477 8.477 8.759 -0.282 RESID 21 (A): N 127.253 127.253 126.056 1.197 RESID 21 (A): HA 4.321 4.321 4.461 -0.140 RESID 21 (A): CA 50.688 50.688 51.817 -1.129 RESID 21 (A): CB 16.913 16.913 20.184 -3.271 RESID 21 (A): H 8.325 8.325 8.180 0.145 RESID 22 (E): N 122.044 122.044 120.380 1.664 RESID 22 (E): HA 4.293 4.293 4.355 -0.062 RESID 22 (E): CA 54.583 54.583 56.351 -1.768 RESID 22 (E): CB 27.285 27.285 28.429 -1.144 RESID 22 (E): H 8.415 8.415 8.352 0.063 RESID 23 (K): N 123.622 123.622 123.110 0.512 RESID 23 (K): HA 4.325 4.325 4.455 -0.130 RESID 23 (K): CA 54.496 54.496 56.015 -1.519 RESID 23 (K): CB 30.653 30.653 33.397 -2.744 RESID 23 (K): H 8.127 8.127 8.223 -0.096 RESID 24 (N): N 120.652 120.652 117.929 2.723 RESID 24 (N): HA 4.841 4.841 5.015 -0.174 RESID 24 (N): CA 50.663 50.663 52.222 -1.559 RESID 24 (N): CB 36.775 36.775 40.190 -3.415 RESID 24 (N): H 8.424 8.424 8.614 -0.190 RESID 25 (T): N 117.102 117.102 112.604 4.498 RESID 25 (T): HA 4.367 4.367 4.372 -0.005 RESID 25 (T): CA 59.500 59.500 62.447 -2.947 RESID 25 (T): CB 67.610 67.610 69.879 -2.269 RESID 25 (T): H 7.852 7.852 8.391 -0.539 RESID 26 (V): N 126.491 126.491 121.926 4.565 RESID 26 (V): HA 4.167 4.167 4.136 0.031 RESID 26 (V): CA 60.193 60.193 61.507 -1.314 RESID 26 (V): CB 29.605 29.605 35.273 -5.668 RESID 26 (V): H 8.080 8.080 8.171 -0.090 RESID 27 (V): N 132.992 132.992 129.458 3.534 RESID 27 (V): HA 4.081 4.081 4.129 -0.048 RESID 27 (V): CA 58.984 58.984 61.425 -2.441 RESID 27 (V): CB 31.540 31.540 32.362 -0.822 RESID 27 (V): H 8.830 8.830 9.141 -0.311 RESID 28 (T): N 123.576 123.576 123.672 -0.096 RESID 28 (T): HA 5.553 5.553 4.948 0.605 RESID 28 (T): CA 58.738 58.738 61.410 -2.672 RESID 28 (T): CB 68.443 68.443 70.741 -2.298 RESID 28 (T): H 8.165 8.165 8.402 -0.237 RESID 29 (K): N 129.099 129.099 127.430 1.669 RESID 29 (K): HA 4.942 4.942 4.703 0.239 RESID 29 (K): CA 51.779 51.779 54.584 -2.805 RESID 29 (K): CB 35.096 35.096 36.995 -1.899 RESID 29 (K): H 9.273 9.273 9.270 0.003 RESID 30 (T): N 123.510 123.510 117.334 6.176 RESID 30 (T): HA 5.428 5.428 4.860 0.568 RESID 30 (T): CA 59.784 59.784 62.090 -2.306 RESID 30 (T): CB 67.818 67.818 71.142 -3.324 RESID 30 (T): H 8.993 8.993 8.305 0.688 RESID 31 (L): N 128.293 128.293 127.122 1.171 RESID 31 (L): HA 5.220 5.220 4.996 0.224 RESID 31 (L): CA 50.055 50.055 53.815 -3.760 RESID 31 (L): CB 43.399 43.399 45.103 -1.704 RESID 31 (L): H 9.557 9.557 9.294 0.263 RESID 32 (V): N 126.919 126.919 125.125 1.794 RESID 32 (V): HA 4.451 4.451 4.019 0.432 RESID 32 (V): CA 59.664 59.664 62.381 -2.717 RESID 32 (V): CB 29.449 29.449 30.736 -1.287 RESID 32 (V): H 9.364 9.364 8.412 0.952 RESID 33 (L): N 133.503 133.503 129.260 4.243 RESID 33 (L): HA 4.556 4.556 4.410 0.146 RESID 33 (L): CA 52.004 52.004 53.835 -1.831 RESID 33 (L): CB 36.847 36.847 41.101 -4.254 RESID 33 (L): H 8.587 8.587 7.854 0.733 RESID 34 (P): HA 4.481 4.481 4.440 0.041 RESID 34 (P): CA 60.445 60.445 62.333 -1.888 RESID 34 (P): CB 29.565 29.565 32.160 -2.595 RESID 35 (K): N 127.420 127.420 119.430 7.990 RESID 35 (K): HA 4.366 4.366 4.203 0.163 RESID 35 (K): CA 55.119 55.119 57.363 -2.244 RESID 35 (K): CB 30.594 30.594 32.726 -2.132 RESID 35 (K): H 8.666 8.666 8.426 0.240 RESID 36 (S): N 122.222 122.222 117.139 5.083 RESID 36 (S): HA 4.753 4.753 4.397 0.356 RESID 36 (S): CA 55.328 55.328 58.820 -3.492 RESID 36 (S): CB 61.728 61.728 62.331 -0.603 RESID 36 (S): H 8.771 8.771 8.827 -0.056 RESID 37 (D): N 126.346 126.346 119.278 7.068 RESID 37 (D): HA 4.454 4.454 4.264 0.190 RESID 37 (D): CA 54.616 54.616 57.128 -2.512 RESID 37 (D): CB 37.985 37.985 39.737 -1.752 RESID 37 (D): H 8.859 8.859 7.776 1.083 RESID 38 (D): N 119.171 119.171 122.339 -3.168 RESID 38 (D): HA 4.615 4.615 4.610 0.005 RESID 38 (D): CA 50.788 50.788 53.311 -2.523 RESID 38 (D): CB 37.635 37.635 39.823 -2.188 RESID 38 (D): H 7.944 7.944 8.088 -0.144 RESID 39 (G): N 110.352 110.352 109.287 1.065 RESID 39 (G): CA 42.761 42.761 45.758 -2.997 RESID 39 (G): H 8.145 8.145 8.297 -0.152 RESID 40 (S): N 120.090 120.090 113.937 6.153 RESID 40 (S): HA 4.877 4.877 5.137 -0.260 RESID 40 (S): CA 56.525 56.525 56.953 -0.428 RESID 40 (S): CB 62.245 62.245 65.922 -3.677 RESID 40 (S): H 8.344 8.344 7.528 0.816 RESID 41 (Q): N 122.551 122.551 120.508 2.043 RESID 41 (Q): HA 4.927 4.927 4.779 0.148 RESID 41 (Q): CA 53.414 53.414 54.343 -0.929 RESID 41 (Q): CB 30.314 30.314 33.030 -2.716 RESID 41 (Q): H 8.627 8.627 9.135 -0.508 RESID 42 (Q): N 131.724 131.724 116.673 15.051 RESID 42 (Q): HA 5.611 5.611 4.838 0.773 RESID 42 (Q): CA 52.072 52.072 54.877 -2.805 RESID 42 (Q): CB 30.319 30.319 32.406 -2.087 RESID 42 (Q): H 9.189 9.189 8.560 0.629 RESID 43 (T): N 122.202 122.202 116.797 5.405 RESID 43 (T): HA 5.380 5.380 4.931 0.449 RESID 43 (T): CA 58.863 58.863 62.108 -3.245 RESID 43 (T): CB 68.893 68.893 71.192 -2.299 RESID 43 (T): H 9.139 9.139 8.820 0.319 RESID 44 (Q): N 127.190 127.190 127.679 -0.489 RESID 44 (Q): HA 5.634 5.634 4.927 0.707 RESID 44 (Q): CA 51.668 51.668 56.189 -4.521 RESID 44 (Q): CB 28.910 28.910 30.608 -1.698 RESID 44 (Q): H 9.760 9.760 8.971 0.789 RESID 45 (T): N 123.479 123.479 113.980 9.499 RESID 45 (T): HA 5.421 5.421 5.216 0.205 RESID 45 (T): CA 60.071 60.071 60.544 -0.473 RESID 45 (T): CB 67.541 67.541 71.732 -4.191 RESID 45 (T): H 9.518 9.518 9.083 0.435 RESID 46 (I): N 133.908 133.908 123.426 10.482 RESID 46 (I): HA 5.003 5.003 4.713 0.290 RESID 46 (I): CA 58.471 58.471 60.660 -2.189 RESID 46 (I): CB 39.945 39.945 41.898 -1.954 RESID 46 (I): H 9.830 9.830 9.261 0.569 RESID 47 (T): N 124.701 124.701 123.445 1.256 RESID 47 (T): HA 6.048 6.048 5.466 0.582 RESID 47 (T): CA 58.551 58.551 61.342 -2.791 RESID 47 (T): CB 67.819 67.819 71.173 -3.354 RESID 47 (T): H 8.843 8.843 8.648 0.195 RESID 48 (Y): N 127.369 127.369 122.283 5.086 RESID 48 (Y): HA 5.278 5.278 5.245 0.033 RESID 48 (Y): CA 53.729 53.729 56.132 -2.403 RESID 48 (Y): CB 39.432 39.432 41.574 -2.142 RESID 48 (Y): H 9.638 9.638 9.022 0.616 RESID 49 (K): N 122.138 122.138 117.733 4.405 RESID 49 (K): HA 4.656 4.656 4.523 0.133 RESID 49 (K): CA 52.972 52.972 56.428 -3.456 RESID 49 (K): CB 33.603 33.603 34.072 -0.469 RESID 49 (K): H 8.560 8.560 8.858 -0.298 RESID 50 (D): N 130.208 130.208 120.736 9.472 RESID 50 (D): HA 4.304 4.304 4.706 -0.402 RESID 50 (D): CA 54.760 54.760 55.045 -0.285 RESID 50 (D): CB 37.339 37.339 43.177 -5.838 RESID 50 (D): H 9.597 9.597 8.529 1.068 RESID 51 (K): N 124.586 124.586 117.481 7.105 RESID 51 (K): HA 4.531 4.531 4.354 0.177 RESID 51 (K): CA 53.734 53.734 56.410 -2.676 RESID 51 (K): CB 30.395 30.395 33.810 -3.415 RESID 51 (K): H 8.450 8.450 7.953 0.497 RESID 52 (T): N 120.044 120.044 114.619 5.425 RESID 52 (T): HA 4.717 4.717 4.528 0.189 RESID 52 (T): CA 59.313 59.313 61.374 -2.061 RESID 52 (T): CB 68.815 68.815 71.438 -2.623 RESID 52 (T): H 8.658 8.658 7.504 1.154 RESID 53 (F): N 128.987 128.987 123.922 5.065 RESID 53 (F): HA 4.283 4.283 4.464 -0.181 RESID 53 (F): CA 57.989 57.989 59.346 -1.357 RESID 53 (F): CB 38.311 38.311 37.999 0.312 RESID 53 (F): H 9.218 9.218 8.885 0.333 RESID 54 (L): N 124.874 124.874 125.657 -0.783 RESID 54 (L): HA 4.929 4.929 4.330 0.599 RESID 54 (L): CA 54.241 54.241 57.396 -3.155 RESID 54 (L): CB 40.517 40.517 42.566 -2.049 RESID 54 (L): H 9.391 9.391 8.650 0.741 RESID 55 (S): N 115.516 115.516 109.372 6.144 RESID 55 (S): HA 5.194 5.194 5.371 -0.177 RESID 55 (S): CA 55.818 55.818 57.417 -1.599 RESID 55 (S): CB 63.474 63.474 66.514 -3.040 RESID 55 (S): H 8.736 8.736 7.915 0.821 RESID 56 (L): N 124.352 124.352 120.906 3.446 RESID 56 (L): HA 5.543 5.543 5.439 0.104 RESID 56 (L): CA 51.637 51.637 54.266 -2.629 RESID 56 (L): CB 45.513 45.513 47.062 -1.549 RESID 56 (L): H 8.328 8.328 8.388 -0.060 RESID 57 (A): N 131.450 131.450 124.708 6.742 RESID 57 (A): HA 5.505 5.505 5.539 -0.034 RESID 57 (A): CA 48.202 48.202 50.452 -2.250 RESID 57 (A): CB 18.964 18.964 22.947 -3.983 RESID 57 (A): H 9.208 9.208 8.896 0.312 RESID 58 (I): N 126.248 126.248 119.750 6.498 RESID 58 (I): HA 4.784 4.784 4.609 0.175 RESID 58 (I): CA 58.247 58.247 60.838 -2.591 RESID 58 (I): CB 38.045 38.045 41.259 -3.214 RESID 58 (I): H 9.597 9.597 9.129 0.468 RESID 59 (Q): N 132.065 132.065 127.201 4.864 RESID 59 (Q): HA 5.247 5.247 4.635 0.612 RESID 59 (Q): CA 52.164 52.164 56.230 -4.066 RESID 59 (Q): CB 29.661 29.661 30.869 -1.208 RESID 59 (Q): H 9.389 9.389 8.986 0.403 RESID 60 (Q): N 130.314 130.314 123.418 6.896 RESID 60 (Q): HA 5.209 5.209 4.878 0.331 RESID 60 (Q): CA 52.021 52.021 55.043 -3.022 RESID 60 (Q): CB 29.476 29.476 32.977 -3.501 RESID 60 (Q): H 9.471 9.471 9.178 0.293 RESID 61 (K): N 131.044 131.044 127.448 3.596 RESID 61 (K): HA 5.415 5.415 4.913 0.502 RESID 61 (K): CA 53.120 53.120 55.984 -2.864 RESID 61 (K): CB 32.417 32.417 35.796 -3.379 RESID 61 (K): H 8.893 8.893 9.069 -0.176 RESID 62 (R): N 125.397 125.397 123.738 1.659 RESID 62 (R): HA 5.003 5.003 5.048 -0.045 RESID 62 (R): CA 51.091 51.091 52.856 -1.765 RESID 62 (R): CB 29.878 29.878 30.728 -0.850 RESID 62 (R): H 9.120 9.120 7.991 1.129 RESID 63 (P): HA 4.975 4.975 4.773 0.202 RESID 63 (P): CA 59.497 59.497 62.402 -2.905 RESID 63 (P): CB 29.884 29.884 32.406 -2.522 RESID 64 (V): N 121.305 121.305 115.263 6.042 RESID 64 (V): HA 4.024 4.024 4.533 -0.509 RESID 64 (V): CA 59.677 59.677 60.597 -0.920 RESID 64 (V): CB 30.365 30.365 34.611 -4.246 RESID 64 (V): H 7.520 7.520 7.919 -0.399 RESID 65 (S): N 123.215 123.215 116.081 7.134 RESID 65 (S): HA 4.521 4.521 4.601 -0.080 RESID 65 (S): CA 54.897 54.897 59.057 -4.160 RESID 65 (S): CB 62.564 62.564 63.678 -1.114 RESID 65 (S): H 8.080 8.080 8.605 -0.525 RESID 66 (D): N 123.802 123.802 121.671 2.131 RESID 66 (D): HA 4.429 4.429 4.725 -0.296 RESID 66 (D): CA 55.378 55.378 55.154 0.224 RESID 66 (D): CB 38.038 38.038 40.734 -2.696 RESID 66 (D): H 8.900 8.900 8.055 0.845 RESID 67 (E): N 121.943 121.943 120.875 1.068 RESID 67 (E): HA 4.189 4.189 4.127 0.062 RESID 67 (E): CA 57.440 57.440 59.316 -1.876 RESID 67 (E): CB 26.785 26.785 29.568 -2.783 RESID 67 (E): H 8.717 8.717 8.499 0.218 RESID 68 (L): N 125.458 125.458 118.656 6.802 RESID 68 (L): HA 4.343 4.343 4.336 0.007 RESID 68 (L): CA 54.472 54.472 56.772 -2.300 RESID 68 (L): CB 39.404 39.404 41.855 -2.451 RESID 68 (L): H 7.820 7.820 8.078 -0.258 RESID 69 (K): N 123.868 123.868 119.737 4.131 RESID 69 (K): HA 4.006 4.006 4.101 -0.095 RESID 69 (K): CA 57.617 57.617 59.105 -1.488 RESID 69 (K): CB 30.037 30.037 31.913 -1.876 RESID 69 (K): H 8.690 8.690 7.682 1.008 RESID 70 (T): N 117.109 117.109 116.667 0.442 RESID 70 (T): HA 4.088 4.088 4.035 0.053 RESID 70 (T): CA 63.879 63.879 66.769 -2.890 RESID 70 (T): CB 66.383 66.383 68.835 -2.452 RESID 70 (T): H 7.935 7.935 7.790 0.145 RESID 71 (Y): N 127.006 127.006 123.366 3.640 RESID 71 (Y): HA 4.205 4.205 4.226 -0.021 RESID 71 (Y): CA 60.225 60.225 62.132 -1.907 RESID 71 (Y): CB 36.545 36.545 38.284 -1.739 RESID 71 (Y): H 7.683 7.683 7.549 0.134 RESID 72 (I): N 125.064 125.064 118.320 6.744 RESID 72 (I): HA 3.679 3.679 3.840 -0.161 RESID 72 (I): CA 62.895 62.895 65.069 -2.174 RESID 72 (I): CB 36.276 36.276 37.728 -1.452 RESID 72 (I): H 9.083 9.083 8.702 0.381 RESID 73 (D): N 124.900 124.900 119.909 4.991 RESID 73 (D): HA 4.389 4.389 4.481 -0.092 RESID 73 (D): CA 55.038 55.038 56.424 -1.386 RESID 73 (D): CB 38.107 38.107 41.296 -3.189 RESID 73 (D): H 8.751 8.751 7.802 0.949 RESID 74 (Q): N 117.025 117.025 117.367 -0.342 RESID 74 (Q): HA 4.138 4.138 3.995 0.143 RESID 74 (Q): CA 54.810 54.810 57.944 -3.135 RESID 74 (Q): CB 27.564 27.564 29.331 -1.767 RESID 74 (Q): H 7.447 7.447 8.187 -0.740 RESID 75 (H): N 116.494 116.494 114.591 1.903 RESID 75 (H): HA 4.716 4.716 4.640 0.076 RESID 75 (H): CA 54.066 54.066 56.174 -2.108 RESID 75 (H): CB 28.302 28.302 33.246 -4.944 RESID 75 (H): H 8.402 8.402 8.239 0.163 RESID 76 (G): N 112.564 112.564 106.341 6.223 RESID 76 (G): CA 41.896 41.896 44.646 -2.750 RESID 76 (G): H 9.091 9.091 8.061 1.030 RESID 77 (V): N 124.763 124.763 121.295 3.468 RESID 77 (V): HA 3.565 3.565 3.761 -0.196 RESID 77 (V): CA 64.951 64.951 65.218 -0.267 RESID 77 (V): CB 29.838 29.838 31.680 -1.842 RESID 77 (V): H 8.927 8.927 8.653 0.274 RESID 78 (E): N 124.388 124.388 118.592 5.796 RESID 78 (E): HA 4.148 4.148 4.216 -0.068 RESID 78 (E): CA 58.316 58.316 59.076 -0.760 RESID 78 (E): CB 26.459 26.459 28.946 -2.487 RESID 78 (E): H 8.781 8.781 8.720 0.061 RESID 79 (E): N 121.887 121.887 118.207 3.680 RESID 79 (E): HA 4.188 4.188 4.202 -0.014 RESID 79 (E): CA 56.545 56.545 59.033 -2.489 RESID 79 (E): CB 27.033 27.033 29.419 -2.386 RESID 79 (E): H 9.231 9.231 8.614 0.617 RESID 80 (T): N 120.781 120.781 115.736 5.045 RESID 80 (T): HA 4.059 4.059 3.715 0.344 RESID 80 (T): CA 65.487 65.487 66.337 -0.850 RESID 80 (T): CB 64.369 64.369 68.449 -4.080 RESID 80 (T): H 7.858 7.858 7.986 -0.128 RESID 81 (Q): N 125.303 125.303 119.936 5.367 RESID 81 (Q): HA 4.044 4.044 3.983 0.061 RESID 81 (Q): CA 56.969 56.969 58.790 -1.821 RESID 81 (Q): CB 26.077 26.077 28.293 -2.216 RESID 81 (Q): H 8.765 8.765 7.708 1.057 RESID 82 (K): N 120.458 120.458 118.997 1.461 RESID 82 (K): HA 4.089 4.089 4.003 0.086 RESID 82 (K): CA 57.312 57.312 58.016 -0.704 RESID 82 (K): CB 30.154 30.154 31.771 -1.617 RESID 82 (K): H 7.521 7.521 7.919 -0.398 RESID 83 (A): N 125.234 125.234 122.687 2.547 RESID 83 (A): HA 4.217 4.217 3.632 0.585 RESID 83 (A): CA 52.442 52.442 54.694 -2.252 RESID 83 (A): CB 15.287 15.287 17.368 -2.081 RESID 83 (A): H 7.782 7.782 7.440 0.342 RESID 84 (L): N 123.348 123.348 115.984 7.364 RESID 84 (L): HA 4.058 4.058 3.998 0.060 RESID 84 (L): CA 55.499 55.499 56.810 -1.311 RESID 84 (L): CB 39.308 39.308 40.269 -0.961 RESID 84 (L): H 8.590 8.590 7.448 1.142 RESID 85 (L): N 122.872 122.872 119.675 3.197 RESID 85 (L): HA 4.170 4.170 3.897 0.273 RESID 85 (L): CA 55.396 55.396 57.685 -2.289 RESID 85 (L): CB 38.741 38.741 41.317 -2.576 RESID 85 (L): H 7.892 7.892 7.413 0.479 RESID 86 (E): N 122.713 122.713 119.607 3.106 RESID 86 (E): HA 4.085 4.085 3.956 0.129 RESID 86 (E): CA 56.745 56.745 59.513 -2.768 RESID 86 (E): CB 26.903 26.903 29.639 -2.736 RESID 86 (E): H 8.124 8.124 8.493 -0.369 RESID 87 (A): N 123.163 123.163 119.497 3.666 RESID 87 (A): HA 4.141 4.141 4.251 -0.110 RESID 87 (A): CA 52.268 52.268 53.794 -1.526 RESID 87 (A): CB 15.632 15.632 18.352 -2.720 RESID 87 (A): H 7.765 7.765 7.509 0.256 RESID 88 (E): N 121.945 121.945 118.656 3.289 RESID 88 (E): HA 4.084 4.084 4.027 0.057 RESID 88 (E): CA 56.935 56.935 59.207 -2.272 RESID 88 (E): CB 28.027 28.027 29.800 -1.773 RESID 88 (E): H 7.846 7.846 7.682 0.164 RESID 89 (E): N 117.978 117.978 117.736 0.242 RESID 89 (E): HA 4.093 4.093 4.143 -0.050 RESID 89 (E): CA 55.214 55.214 58.396 -3.182 RESID 89 (E): CB 27.407 27.407 29.305 -1.897 RESID 89 (E): H 7.634 7.634 7.704 -0.070 RESID 90 (K): N 117.519 117.519 117.794 -0.275 RESID 90 (K): HA 4.431 4.431 4.327 0.104 RESID 90 (K): CA 53.018 53.018 56.566 -3.548 RESID 90 (K): CB 31.031 31.031 33.065 -2.034 RESID 90 (K): H 7.247 7.247 7.529 -0.282 RESID 91 (D): N 124.888 124.888 121.225 3.663 RESID 91 (D): HA 4.683 4.683 4.724 -0.041 RESID 91 (D): CA 51.199 51.199 53.014 -1.815 RESID 91 (D): CB 39.581 39.581 41.655 -2.074 RESID 91 (D): H 7.370 7.370 7.471 -0.101 RESID 92 (K): N 129.311 129.311 127.722 1.589 RESID 92 (K): HA 4.013 4.013 3.858 0.155 RESID 92 (K): CA 57.216 57.216 59.822 -2.606 RESID 92 (K): CB 30.015 30.015 32.532 -2.517 RESID 92 (K): H 8.795 8.795 8.795 -0.000 RESID 93 (S): N 118.112 118.112 114.519 3.593 RESID 93 (S): HA 4.439 4.439 4.442 -0.003 RESID 93 (S): CA 58.945 58.945 61.997 -3.052 RESID 93 (S): CB 60.278 60.278 63.191 -2.913 RESID 93 (S): H 8.488 8.488 8.434 0.054 RESID 94 (I): N 128.950 128.950 122.364 6.586 RESID 94 (I): HA 3.482 3.482 3.530 -0.048 RESID 94 (I): CA 62.349 62.349 64.567 -2.218 RESID 94 (I): CB 34.753 34.753 37.642 -2.889 RESID 94 (I): H 7.722 7.722 7.393 0.329 RESID 95 (I): N 123.598 123.598 120.356 3.242 RESID 95 (I): HA 3.595 3.595 3.567 0.028 RESID 95 (I): CA 62.747 62.747 65.288 -2.542 RESID 95 (I): CB 35.972 35.972 37.578 -1.606 RESID 95 (I): H 8.378 8.378 8.210 0.168 RESID 96 (E): N 118.317 118.317 117.421 0.896 RESID 96 (E): HA 3.984 3.984 4.071 -0.087 RESID 96 (E): CA 56.495 56.495 58.650 -2.155 RESID 96 (E): CB 27.173 27.173 29.872 -2.699 RESID 96 (E): H 7.680 7.680 7.503 0.177 RESID 97 (A): N 124.797 124.797 122.330 2.467 RESID 97 (A): HA 3.825 3.825 3.720 0.105 RESID 97 (A): CA 52.297 52.297 54.521 -2.224 RESID 97 (A): CB 14.989 14.989 17.468 -2.479 RESID 97 (A): H 7.383 7.383 7.958 -0.575 RESID 98 (R): N 115.469 115.469 115.234 0.235 RESID 98 (R): HA 4.306 4.306 4.294 0.012 RESID 98 (R): CA 56.490 56.490 57.773 -1.283 RESID 98 (R): CB 28.238 28.238 29.979 -1.740 RESID 98 (R): H 8.229 8.229 7.768 0.461 RESID 99 (K): N 120.219 120.219 117.256 2.963 RESID 99 (K): HA 4.258 4.258 4.244 0.014 RESID 99 (K): CA 55.241 55.241 55.801 -0.560 RESID 99 (K): CB 30.496 30.496 32.490 -1.994 RESID 99 (K): H 7.270 7.270 7.764 -0.494 RESID 100 (L): N 123.800 123.800 120.809 2.991 RESID 100 (L): HA 4.341 4.341 4.573 -0.232 RESID 100 (L): CA 52.079 52.079 53.769 -1.690 RESID 100 (L): CB 39.131 39.131 42.308 -3.177 RESID 100 (L): H 7.837 7.837 7.629 0.208 RESID 101 (A): N 130.512 130.512 124.632 5.880 RESID 101 (A): HA 4.376 4.376 4.390 -0.014 RESID 101 (A): CA 50.404 50.404 53.410 -3.006 RESID 101 (A): CB 15.796 15.796 18.811 -3.015 RESID 101 (A): H 8.213 8.213 9.016 -0.803 RESID 102 (G): N 110.659 110.659 105.071 5.588 RESID 102 (G): CA 43.893 43.893 44.721 -0.828 RESID 102 (G): H 8.738 8.738 7.939 0.799 RESID 103 (F): N 123.097 123.097 121.949 1.148 RESID 103 (F): HA 5.220 5.220 5.353 -0.133 RESID 103 (F): CA 53.768 53.768 56.498 -2.730 RESID 103 (F): CB 40.574 40.574 42.333 -1.759 RESID 103 (F): H 7.514 7.514 7.443 0.071 RESID 104 (K): N 130.652 130.652 124.696 5.956 RESID 104 (K): HA 4.120 4.120 4.156 -0.036 RESID 104 (K): CA 52.979 52.979 54.470 -1.491 RESID 104 (K): CB 34.237 34.237 36.881 -2.644 RESID 104 (K): H 7.473 7.473 7.632 -0.159 RESID 105 (L): N 127.372 127.372 121.184 6.188 RESID 105 (L): HA 4.996 4.996 5.195 -0.199 RESID 105 (L): CA 51.736 51.736 53.422 -1.686 RESID 105 (L): CB 43.964 43.964 46.099 -2.135 RESID 105 (L): H 8.393 8.393 8.184 0.209 RESID 106 (E): N 129.358 129.358 123.413 5.945 RESID 106 (E): HA 4.844 4.844 4.698 0.146 RESID 106 (E): CA 52.790 52.790 55.421 -2.631 RESID 106 (E): CB 31.628 31.628 34.030 -2.402 RESID 106 (E): H 8.849 8.849 8.855 -0.006 RESID 107 (T): N 131.118 131.118 118.809 12.309 RESID 107 (T): HA 5.110 5.110 5.013 0.097 RESID 107 (T): CA 59.832 59.832 60.795 -0.963 RESID 107 (T): CB 66.671 66.671 71.039 -4.368 RESID 107 (T): H 9.433 9.433 8.362 1.071 RESID 108 (K): N 129.114 129.114 122.324 6.790 RESID 108 (K): HA 4.824 4.824 4.663 0.161 RESID 108 (K): CA 52.194 52.194 54.627 -2.433 RESID 108 (K): CB 34.388 34.388 35.474 -1.086 RESID 108 (K): H 9.410 9.410 9.094 0.316 RESID 109 (L): N 129.323 129.323 126.798 2.525 RESID 109 (L): HA 4.704 4.704 4.387 0.317 RESID 109 (L): CA 52.108 52.108 55.205 -3.097 RESID 109 (L): CB 39.655 39.655 42.237 -2.582 RESID 109 (L): H 8.862 8.862 8.631 0.231 RESID 110 (L): N 129.123 129.123 127.185 1.938 RESID 110 (L): HA 4.223 4.223 4.353 -0.130 RESID 110 (L): CA 53.782 53.782 56.510 -2.728 RESID 110 (L): CB 40.661 40.661 42.709 -2.048 RESID 110 (L): H 8.373 8.373 8.433 -0.060 RESID 111 (S): N 114.587 114.587 110.171 4.416 RESID 111 (S): HA 4.557 4.557 4.534 0.023 RESID 111 (S): CA 53.889 53.889 57.151 -3.262 RESID 111 (S): CB 61.830 61.830 64.642 -2.812 RESID 111 (S): H 8.400 8.400 7.943 0.457 RESID 112 (A): N 118.269 118.269 123.000 -4.731 RESID 112 (A): HA 4.309 4.309 4.348 -0.039 RESID 112 (A): CA 51.214 51.214 54.247 -3.033 RESID 112 (A): CB 16.588 16.588 18.116 -1.528 RESID 112 (A): H 8.556 8.556 8.587 -0.031 RESID 113 (T): N 102.878 102.878 102.568 0.310 RESID 113 (T): HA 4.662 4.662 4.430 0.232 RESID 113 (T): CA 58.689 58.689 61.926 -3.237 RESID 113 (T): CB 67.905 67.905 70.022 -2.116 RESID 113 (T): H 8.065 8.065 7.621 0.444 RESID 114 (E): N 126.514 126.514 119.356 7.158 RESID 114 (E): HA 5.014 5.014 4.851 0.163 RESID 114 (E): CA 54.007 54.007 55.629 -1.622 RESID 114 (E): CB 32.913 32.913 33.503 -0.590 RESID 114 (E): H 7.357 7.357 7.970 -0.613 RESID 115 (L): N 128.058 128.058 118.183 9.875 RESID 115 (L): HA 4.922 4.922 5.253 -0.331 RESID 115 (L): CA 51.324 51.324 52.880 -1.556 RESID 115 (L): CB 44.139 44.139 46.131 -1.992 RESID 115 (L): H 8.930 8.930 8.257 0.673 RESID 116 (Q): N 126.540 126.540 117.549 8.991 RESID 116 (Q): HA 5.715 5.715 5.030 0.685 RESID 116 (Q): CA 51.700 51.700 55.057 -3.357 RESID 116 (Q): CB 32.292 32.292 33.236 -0.944 RESID 116 (Q): H 9.221 9.221 9.020 0.201 RESID 117 (T): N 125.213 125.213 119.028 6.185 RESID 117 (T): HA 5.353 5.353 5.298 0.055 RESID 117 (T): CA 58.926 58.926 61.007 -2.081 RESID 117 (T): CB 68.948 68.948 72.309 -3.361 RESID 117 (T): H 9.030 9.030 9.025 0.005 RESID 118 (T): N 127.799 127.799 119.518 8.281 RESID 118 (T): HA 5.527 5.527 5.220 0.307 RESID 118 (T): CA 59.201 59.201 61.867 -2.666 RESID 118 (T): CB 67.721 67.721 72.004 -4.283 RESID 118 (T): H 9.459 9.459 8.962 0.497 RESID 119 (T): N 129.258 129.258 122.228 7.030 RESID 119 (T): HA 4.885 4.885 4.885 0.000 RESID 119 (T): CA 58.463 58.463 61.273 -2.810 RESID 119 (T): CB 67.459 67.459 71.092 -3.633 RESID 119 (T): H 9.147 9.147 9.087 0.060 RESID 120 (S): N 123.389 123.389 119.821 3.568 RESID 120 (S): HA 5.328 5.328 4.976 0.352 RESID 120 (S): CA 54.386 54.386 56.412 -2.026 RESID 120 (S): CB 63.031 63.031 65.408 -2.377 RESID 120 (S): H 8.786 8.786 8.587 0.199 RESID 121 (F): N 121.245 121.245 123.033 -1.788 RESID 121 (F): HA 5.112 5.112 5.042 0.070 RESID 121 (F): CA 53.192 53.192 56.174 -2.982 RESID 121 (F): CB 40.265 40.265 40.889 -0.625 RESID 121 (F): H 8.831 8.831 9.155 -0.324 RESID 122 (D): N 124.765 124.765 126.311 -1.546 RESID 122 (D): HA 4.840 4.840 4.771 0.069 RESID 122 (D): CA 49.837 49.837 54.403 -4.566 RESID 122 (D): CB 38.485 38.485 40.279 -1.794 RESID 122 (D): H 8.819 8.819 8.947 -0.128 RESID 123 (F): N 124.303 124.303 123.288 1.015 RESID 123 (F): HA 4.674 4.674 4.251 0.423 RESID 123 (F): CA 57.798 57.798 60.936 -3.138 RESID 123 (F): CB 35.540 35.540 38.775 -3.235 RESID 123 (F): H 8.262 8.262 7.930 0.332 RESID 124 (Q): N 120.792 120.792 117.395 3.397 RESID 124 (Q): HA 4.434 4.434 4.170 0.264 RESID 124 (Q): CA 56.083 56.083 58.406 -2.323 RESID 124 (Q): CB 27.129 27.129 29.040 -1.911 RESID 124 (Q): H 8.954 8.954 8.090 0.864 RESID 125 (V): N 114.091 114.091 110.502 3.589 RESID 125 (V): HA 4.409 4.409 4.406 0.003 RESID 125 (V): CA 59.298 59.298 61.480 -2.182 RESID 125 (V): CB 32.572 32.572 33.426 -0.854 RESID 125 (V): H 7.026 7.026 7.893 -0.867 RESID 126 (L): N 125.158 125.158 121.622 3.536 RESID 126 (L): HA 4.475 4.475 4.636 -0.161 RESID 126 (L): CA 53.175 53.175 54.477 -1.302 RESID 126 (L): CB 42.054 42.054 44.265 -2.211 RESID 126 (L): H 8.106 8.106 7.589 0.517 RESID 127 (D): N 130.026 130.026 126.044 3.982 RESID 127 (D): HA 4.841 4.841 4.733 0.108 RESID 127 (D): CA 50.198 50.198 53.420 -3.223 RESID 127 (D): CB 37.689 37.689 40.672 -2.982 RESID 127 (D): H 9.129 9.129 8.728 0.401 RESID 128 (V): N 128.833 128.833 126.631 2.202 RESID 128 (V): HA 3.524 3.524 3.812 -0.288 RESID 128 (V): CA 63.668 63.668 65.375 -1.707 RESID 128 (V): CB 29.495 29.495 32.243 -2.748 RESID 128 (V): H 8.288 8.288 8.166 0.122 RESID 129 (K): N 123.914 123.914 119.273 4.641 RESID 129 (K): HA 4.043 4.043 4.050 -0.007 RESID 129 (K): CA 56.789 56.789 58.350 -1.561 RESID 129 (K): CB 28.937 28.937 31.786 -2.849 RESID 129 (K): H 8.226 8.226 7.683 0.543 RESID 130 (K): N 121.888 121.888 118.080 3.808 RESID 130 (K): HA 4.085 4.085 4.148 -0.063 RESID 130 (K): CA 56.146 56.146 58.691 -2.545 RESID 130 (K): CB 30.340 30.340 33.066 -2.726 RESID 130 (K): H 7.590 7.590 7.968 -0.378 RESID 131 (A): N 123.088 123.088 122.349 0.739 RESID 131 (A): HA 3.927 3.927 4.112 -0.185 RESID 131 (A): CA 52.402 52.402 55.192 -2.790 RESID 131 (A): CB 16.447 16.447 18.239 -1.792 RESID 131 (A): H 8.506 8.506 8.498 0.008 RESID 132 (S): N 110.456 110.456 111.124 -0.668 RESID 132 (S): HA 4.117 4.117 4.588 -0.471 RESID 132 (S): CA 58.289 58.289 59.222 -0.933 RESID 132 (S): CB 61.034 61.034 63.607 -2.573 RESID 132 (S): H 7.986 7.986 7.705 0.281 RESID 133 (Q): N 119.034 119.034 117.411 1.623 RESID 133 (Q): HA 4.402 4.402 4.645 -0.243 RESID 133 (Q): CA 52.525 52.525 54.699 -2.174 RESID 133 (Q): CB 27.234 27.234 29.876 -2.642 RESID 133 (Q): H 7.233 7.233 8.274 -1.041 RESID 134 (L): N 123.291 123.291 123.555 -0.264 RESID 134 (L): HA 4.393 4.393 4.351 0.042 RESID 134 (L): CA 52.316 52.316 54.923 -2.607 RESID 134 (L): CB 38.847 38.847 39.606 -0.759 RESID 134 (L): H 7.411 7.411 7.614 -0.203 RESID 135 (E): N 128.446 128.446 122.631 5.815 RESID 135 (E): HA 3.946 3.946 3.715 0.231 RESID 135 (E): CA 57.384 57.384 59.516 -2.132 RESID 135 (E): CB 27.296 27.296 28.473 -1.177 RESID 135 (E): H 8.986 8.986 8.684 0.302 RESID 136 (H): N 117.593 117.593 119.749 -2.156 RESID 136 (H): HA 4.383 4.383 4.341 0.042 RESID 136 (H): CA 56.685 56.685 58.788 -2.103 RESID 136 (H): CB 28.413 28.413 29.907 -1.494 RESID 136 (H): H 9.226 9.226 8.133 1.093 RESID 137 (L): N 115.463 115.463 115.796 -0.333 RESID 137 (L): HA 4.507 4.507 4.643 -0.136 RESID 137 (L): CA 51.948 51.948 54.658 -2.710 RESID 137 (L): CB 39.807 39.807 42.043 -2.236 RESID 137 (L): H 7.090 7.090 8.186 -1.096 RESID 138 (K): N 124.686 124.686 120.136 4.550 RESID 138 (K): HA 4.169 4.169 4.248 -0.079 RESID 138 (K): CA 57.158 57.158 59.089 -1.931 RESID 138 (K): CB 30.088 30.088 32.319 -2.231 RESID 138 (K): H 7.698 7.698 7.595 0.103 RESID 139 (N): N 118.077 118.077 114.069 4.008 RESID 139 (N): HA 4.673 4.673 4.571 0.102 RESID 139 (N): CA 51.782 51.782 53.881 -2.099 RESID 139 (N): CB 35.817 35.817 38.554 -2.737 RESID 139 (N): H 8.485 8.485 8.222 0.263 RESID 140 (I): N 120.880 120.880 120.384 0.496 RESID 140 (I): HA 4.030 4.030 4.216 -0.186 RESID 140 (I): CA 59.566 59.566 61.118 -1.552 RESID 140 (I): CB 35.774 35.774 38.446 -2.672 RESID 140 (I): H 7.549 7.549 7.650 -0.101 RESID 141 (G): N 110.676 110.676 115.090 -4.414 RESID 141 (G): CA 44.664 44.664 43.965 0.699 RESID 141 (G): H 7.663 7.663 8.726 -1.063 RESID 142 (L): N 123.857 123.857 124.022 -0.165 RESID 142 (L): HA 3.693 3.693 3.822 -0.129 RESID 142 (L): CA 55.193 55.193 57.713 -2.520 RESID 142 (L): CB 40.609 40.609 41.471 -0.862 RESID 142 (L): H 8.496 8.496 7.475 1.021 RESID 143 (E): N 118.407 118.407 116.066 2.341 RESID 143 (E): HA 3.786 3.786 3.985 -0.199 RESID 143 (E): CA 57.222 57.222 58.663 -1.441 RESID 143 (E): CB 26.513 26.513 28.954 -2.441 RESID 143 (E): H 8.672 8.672 8.619 0.053 RESID 144 (N): N 118.477 118.477 116.431 2.046 RESID 144 (N): HA 4.442 4.442 4.644 -0.202 RESID 144 (N): CA 52.712 52.712 53.321 -0.609 RESID 144 (N): CB 35.955 35.955 39.238 -3.283 RESID 144 (N): H 7.656 7.656 7.586 0.070 RESID 145 (L): N 125.354 125.354 120.726 4.628 RESID 145 (L): HA 3.797 3.797 4.001 -0.204 RESID 145 (L): CA 56.323 56.323 57.185 -0.862 RESID 145 (L): CB 39.573 39.573 42.545 -2.972 RESID 145 (L): H 7.758 7.758 7.580 0.178 RESID 146 (L): N 116.372 116.372 118.289 -1.917 RESID 146 (L): HA 3.876 3.876 3.824 0.052 RESID 146 (L): CA 53.243 53.243 55.209 -1.966 RESID 146 (L): CB 38.897 38.897 39.634 -0.737 RESID 146 (L): H 7.242 7.242 7.573 -0.331 RESID 147 (K): N 120.054 120.054 119.919 0.135 RESID 147 (K): HA 4.312 4.312 4.498 -0.186 RESID 147 (K): CA 54.623 54.623 54.974 -0.351 RESID 147 (K): CB 30.260 30.260 34.222 -3.962 RESID 147 (K): H 7.185 7.185 8.575 -1.390 RESID 148 (N): N 119.498 119.498 117.659 1.839 RESID 148 (N): HA 4.962 4.962 4.893 0.069 RESID 148 (N): CA 49.774 49.774 52.102 -2.328 RESID 148 (N): CB 39.486 39.486 39.998 -0.512 RESID 148 (N): H 7.698 7.698 7.619 0.079 RESID 149 (E): N 122.834 122.834 118.723 4.111 RESID 149 (E): HA 4.601 4.601 4.514 0.087 RESID 149 (E): CA 52.219 52.219 53.820 -1.601 RESID 149 (E): CB 26.810 26.810 30.190 -3.380 RESID 149 (E): H 8.767 8.767 8.649 0.118 RESID 150 (P): HA 3.608 3.608 2.754 0.854 RESID 150 (P): CA 63.242 63.242 65.015 -1.773 RESID 150 (P): CB 28.095 28.095 31.318 -3.223 RESID 151 (S): N 112.839 112.839 112.177 0.662 RESID 151 (S): HA 3.835 3.835 4.224 -0.389 RESID 151 (S): CA 59.270 59.270 60.191 -0.921 RESID 151 (S): CB 59.451 59.451 62.183 -2.732 RESID 151 (S): H 8.519 8.519 7.820 0.699 RESID 152 (K): N 126.710 126.710 122.607 4.103 RESID 152 (K): HA 4.248 4.248 4.069 0.179 RESID 152 (K): CA 55.765 55.765 59.132 -3.366 RESID 152 (K): CB 30.257 30.257 32.101 -1.844 RESID 152 (K): H 7.006 7.006 7.300 -0.294 RESID 153 (Y): N 123.239 123.239 116.968 6.271 RESID 153 (Y): HA 4.258 4.258 4.367 -0.109 RESID 153 (Y): CA 59.309 59.309 58.485 0.824 RESID 153 (Y): CB 36.334 36.334 37.014 -0.680 RESID 153 (Y): H 8.058 8.058 7.790 0.268 RESID 154 (I): N 120.253 120.253 120.420 -0.167 RESID 154 (I): HA 3.373 3.373 3.341 0.032 RESID 154 (I): CA 63.114 63.114 64.900 -1.786 RESID 154 (I): CB 35.948 35.948 37.170 -1.222 RESID 154 (I): H 8.193 8.193 7.303 0.890 RESID 155 (S): N 117.178 117.178 114.439 2.739 RESID 155 (S): HA 4.091 4.091 4.076 0.015 RESID 155 (S): CA 59.961 59.961 62.014 -2.053 RESID 155 (S): CB 60.148 60.148 62.727 -2.579 RESID 155 (S): H 8.020 8.020 7.864 0.156 RESID 156 (D): N 125.479 125.479 121.089 4.390 RESID 156 (D): HA 4.427 4.427 4.527 -0.100 RESID 156 (D): CA 54.760 54.760 56.429 -1.669 RESID 156 (D): CB 37.873 37.873 41.116 -3.243 RESID 156 (D): H 8.638 8.638 7.623 1.015 RESID 157 (R): N 121.542 121.542 120.033 1.509 RESID 157 (R): HA 4.111 4.111 3.976 0.135 RESID 157 (R): CA 55.928 55.928 58.571 -2.643 RESID 157 (R): CB 27.816 27.816 29.680 -1.863 RESID 157 (R): H 7.888 7.888 8.059 -0.171 RESID 158 (L): N 124.257 124.257 118.965 5.292 RESID 158 (L): HA 4.271 4.271 4.039 0.232 RESID 158 (L): CA 55.213 55.213 58.003 -2.790 RESID 158 (L): CB 38.945 38.945 40.827 -1.882 RESID 158 (L): H 8.442 8.442 7.608 0.834 RESID 159 (A): N 124.146 124.146 118.603 5.543 RESID 159 (A): HA 4.332 4.332 4.072 0.260 RESID 159 (A): CA 51.432 51.432 53.859 -2.427 RESID 159 (A): CB 15.907 15.907 18.519 -2.612 RESID 159 (A): H 8.086 8.086 7.857 0.229 RESID 160 (N): N 118.093 118.093 116.381 1.712 RESID 160 (N): HA 4.992 4.992 4.611 0.381 RESID 160 (N): CA 50.577 50.577 53.459 -2.882 RESID 160 (N): CB 37.733 37.733 38.834 -1.101 RESID 160 (N): H 7.445 7.445 7.633 -0.188 RESID 161 (G): N 108.365 108.365 106.581 1.784 RESID 161 (G): CA 43.646 43.646 45.032 -1.386 RESID 161 (G): H 7.743 7.743 8.123 -0.380 RESID 162 (A): N 123.928 123.928 121.617 2.311 RESID 162 (A): HA 4.873 4.873 5.114 -0.241 RESID 162 (A): CA 49.526 49.526 51.174 -1.648 RESID 162 (A): CB 18.060 18.060 21.545 -3.485 RESID 162 (A): H 8.035 8.035 7.738 0.297 RESID 163 (T): N 113.286 113.286 110.986 2.300 RESID 163 (T): HA 4.703 4.703 4.616 0.087 RESID 163 (T): CA 57.791 57.791 60.821 -3.030 RESID 163 (T): CB 68.974 68.974 71.497 -2.523 RESID 163 (T): H 8.451 8.451 8.462 -0.011 RESID 164 (E): N 125.905 125.905 120.481 5.424 RESID 164 (E): HA 5.060 5.060 4.835 0.225 RESID 164 (E): CA 53.585 53.585 55.237 -1.652 RESID 164 (E): CB 29.211 29.211 31.612 -2.401 RESID 164 (E): H 8.716 8.716 8.492 0.224 N HA C CA CB H RESID 3 (A): 4.676 -0.585 ----- -1.486 -4.751 -0.470 RESID 4 (T): 2.711 -0.428 ----- -2.504 -2.245 -0.371 RESID 5 (K): 3.921 -0.105 ----- -1.857 -3.228 -0.213 RESID 6 (T): 2.288 -0.156 ----- -2.367 -2.803 -0.199 RESID 7 (E): 2.332 -0.510 ----- -1.260 -4.444 -0.144 RESID 8 (K): 0.582 ----- ----- -2.146 -2.928 -0.053 RESID 9 (D): -0.970 -0.201 ----- -3.150 -1.935 -0.419 RESID 10 (T): -2.920 -0.171 ----- -2.821 -1.624 -0.432 RESID 11 (L): 0.982 -0.540 ----- 0.032 -4.498 0.333 RESID 12 (Q): 3.294 -0.332 ----- -2.078 -2.413 -0.253 RESID 13 (S): 0.314 -0.248 ----- -1.480 -3.179 -0.353 RESID 14 (A): 0.835 -0.224 ----- -1.893 -0.692 -0.340 RESID 15 (L): 1.907 -0.309 ----- -2.117 -2.006 0.263 RESID 16 (P): ----- -0.047 ----- -1.855 -2.224 ----- RESID 17 (V): 5.786 0.062 ----- -1.712 -1.556 0.208 RESID 18 (I): 8.401 -0.597 ----- -2.214 -4.824 -0.427 RESID 19 (E): 4.634 -0.133 ----- -1.932 -3.639 -0.154 RESID 20 (N): 0.646 -0.301 ----- -2.542 -2.227 -0.282 RESID 21 (A): 1.197 -0.140 ----- -1.129 -3.271 0.145 RESID 22 (E): 1.664 -0.062 ----- -1.768 -1.144 0.063 RESID 23 (K): 0.512 -0.130 ----- -1.519 -2.744 -0.096 RESID 24 (N): 2.723 -0.174 ----- -1.559 -3.415 -0.190 RESID 25 (T): 4.498 -0.005 ----- -2.947 -2.269 -0.539 RESID 26 (V): 4.565 0.031 ----- -1.314 -5.668 -0.090 RESID 27 (V): 3.534 -0.048 ----- -2.441 -0.822 -0.311 RESID 28 (T): -0.096 0.605 ----- -2.672 -2.298 -0.237 RESID 29 (K): 1.669 0.239 ----- -2.805 -1.899 0.003 RESID 30 (T): 6.176 0.568 ----- -2.306 -3.324 0.688 RESID 31 (L): 1.171 0.224 ----- -3.760 -1.704 0.263 RESID 32 (V): 1.794 0.432 ----- -2.717 -1.287 0.952 RESID 33 (L): 4.243 0.146 ----- -1.831 -4.254 0.733 RESID 34 (P): ----- 0.041 ----- -1.888 -2.595 ----- RESID 35 (K): 7.990 0.163 ----- -2.244 -2.132 0.240 RESID 36 (S): 5.083 0.356 ----- -3.492 -0.603 -0.056 RESID 37 (D): 7.068 0.190 ----- -2.512 -1.752 1.083 RESID 38 (D): -3.168 0.005 ----- -2.523 -2.188 -0.144 RESID 39 (G): 1.065 ----- ----- -2.997 ----- -0.152 RESID 40 (S): 6.153 -0.260 ----- -0.428 -3.677 0.816 RESID 41 (Q): 2.043 0.148 ----- -0.929 -2.716 -0.508 RESID 42 (Q): 15.051 0.773 ----- -2.805 -2.087 0.629 RESID 43 (T): 5.405 0.449 ----- -3.245 -2.299 0.319 RESID 44 (Q): -0.489 0.707 ----- -4.521 -1.698 0.789 RESID 45 (T): 9.499 0.205 ----- -0.473 -4.191 0.435 RESID 46 (I): 10.482 0.290 ----- -2.189 -1.954 0.569 RESID 47 (T): 1.256 0.582 ----- -2.791 -3.354 0.195 RESID 48 (Y): 5.086 0.033 ----- -2.403 -2.142 0.616 RESID 49 (K): 4.405 0.133 ----- -3.456 -0.469 -0.298 RESID 50 (D): 9.472 -0.402 ----- -0.285 -5.838 1.068 RESID 51 (K): 7.105 0.177 ----- -2.676 -3.415 0.497 RESID 52 (T): 5.425 0.189 ----- -2.061 -2.623 1.154 RESID 53 (F): 5.065 -0.181 ----- -1.357 0.312 0.333 RESID 54 (L): -0.783 0.599 ----- -3.155 -2.049 0.741 RESID 55 (S): 6.144 -0.177 ----- -1.599 -3.040 0.821 RESID 56 (L): 3.446 0.104 ----- -2.629 -1.549 -0.060 RESID 57 (A): 6.742 -0.034 ----- -2.250 -3.983 0.312 RESID 58 (I): 6.498 0.175 ----- -2.591 -3.214 0.468 RESID 59 (Q): 4.864 0.612 ----- -4.066 -1.208 0.403 RESID 60 (Q): 6.896 0.331 ----- -3.022 -3.501 0.293 RESID 61 (K): 3.596 0.502 ----- -2.864 -3.379 -0.176 RESID 62 (R): 1.659 -0.045 ----- -1.765 -0.850 1.129 RESID 63 (P): ----- 0.202 ----- -2.905 -2.522 ----- RESID 64 (V): 6.042 -0.509 ----- -0.920 -4.246 -0.399 RESID 65 (S): 7.134 -0.080 ----- -4.160 -1.114 -0.525 RESID 66 (D): 2.131 -0.296 ----- 0.224 -2.696 0.845 RESID 67 (E): 1.068 0.062 ----- -1.876 -2.783 0.218 RESID 68 (L): 6.802 0.007 ----- -2.300 -2.451 -0.258 RESID 69 (K): 4.131 -0.095 ----- -1.488 -1.876 1.008 RESID 70 (T): 0.442 0.053 ----- -2.890 -2.452 0.145 RESID 71 (Y): 3.640 -0.021 ----- -1.907 -1.739 0.134 RESID 72 (I): 6.744 -0.161 ----- -2.174 -1.452 0.381 RESID 73 (D): 4.991 -0.092 ----- -1.386 -3.189 0.949 RESID 74 (Q): -0.342 0.143 ----- -3.135 -1.767 -0.740 RESID 75 (H): 1.903 0.076 ----- -2.108 -4.944 0.163 RESID 76 (G): 6.223 ----- ----- -2.750 ----- 1.030 RESID 77 (V): 3.468 -0.196 ----- -0.267 -1.842 0.274 RESID 78 (E): 5.796 -0.068 ----- -0.760 -2.487 0.061 RESID 79 (E): 3.680 -0.014 ----- -2.489 -2.386 0.617 RESID 80 (T): 5.045 0.344 ----- -0.850 -4.080 -0.128 RESID 81 (Q): 5.367 0.061 ----- -1.821 -2.216 1.057 RESID 82 (K): 1.461 0.086 ----- -0.704 -1.617 -0.398 RESID 83 (A): 2.547 0.585 ----- -2.252 -2.081 0.342 RESID 84 (L): 7.364 0.060 ----- -1.311 -0.961 1.142 RESID 85 (L): 3.197 0.273 ----- -2.289 -2.576 0.479 RESID 86 (E): 3.106 0.129 ----- -2.768 -2.736 -0.369 RESID 87 (A): 3.666 -0.110 ----- -1.526 -2.720 0.256 RESID 88 (E): 3.289 0.057 ----- -2.272 -1.773 0.164 RESID 89 (E): 0.242 -0.050 ----- -3.182 -1.897 -0.070 RESID 90 (K): -0.275 0.104 ----- -3.548 -2.034 -0.282 RESID 91 (D): 3.663 -0.041 ----- -1.815 -2.074 -0.101 RESID 92 (K): 1.589 0.155 ----- -2.606 -2.517 -0.000 RESID 93 (S): 3.593 -0.003 ----- -3.052 -2.913 0.054 RESID 94 (I): 6.586 -0.048 ----- -2.218 -2.889 0.329 RESID 95 (I): 3.242 0.028 ----- -2.542 -1.606 0.168 RESID 96 (E): 0.896 -0.087 ----- -2.155 -2.699 0.177 RESID 97 (A): 2.467 0.105 ----- -2.224 -2.479 -0.575 RESID 98 (R): 0.235 0.012 ----- -1.283 -1.740 0.461 RESID 99 (K): 2.963 0.014 ----- -0.560 -1.994 -0.494 RESID 100 (L): 2.991 -0.232 ----- -1.690 -3.177 0.208 RESID 101 (A): 5.880 -0.014 ----- -3.006 -3.015 -0.803 RESID 102 (G): 5.588 ----- ----- -0.828 ----- 0.799 RESID 103 (F): 1.148 -0.133 ----- -2.730 -1.759 0.071 RESID 104 (K): 5.956 -0.036 ----- -1.491 -2.644 -0.159 RESID 105 (L): 6.188 -0.199 ----- -1.686 -2.135 0.209 RESID 106 (E): 5.945 0.146 ----- -2.631 -2.402 -0.006 RESID 107 (T): 12.309 0.097 ----- -0.963 -4.368 1.071 RESID 108 (K): 6.790 0.161 ----- -2.433 -1.086 0.316 RESID 109 (L): 2.525 0.317 ----- -3.097 -2.582 0.231 RESID 110 (L): 1.938 -0.130 ----- -2.728 -2.048 -0.060 RESID 111 (S): 4.416 0.023 ----- -3.262 -2.812 0.457 RESID 112 (A): -4.731 -0.039 ----- -3.033 -1.528 -0.031 RESID 113 (T): 0.310 0.232 ----- -3.237 -2.116 0.444 RESID 114 (E): 7.158 0.163 ----- -1.622 -0.590 -0.613 RESID 115 (L): 9.875 -0.331 ----- -1.556 -1.992 0.673 RESID 116 (Q): 8.991 0.685 ----- -3.357 -0.944 0.201 RESID 117 (T): 6.185 0.055 ----- -2.081 -3.361 0.005 RESID 118 (T): 8.281 0.307 ----- -2.666 -4.283 0.497 RESID 119 (T): 7.030 0.000 ----- -2.810 -3.633 0.060 RESID 120 (S): 3.568 0.352 ----- -2.026 -2.377 0.199 RESID 121 (F): -1.788 0.070 ----- -2.982 -0.625 -0.324 RESID 122 (D): -1.546 0.069 ----- -4.566 -1.794 -0.128 RESID 123 (F): 1.015 0.423 ----- -3.138 -3.235 0.332 RESID 124 (Q): 3.397 0.264 ----- -2.323 -1.911 0.864 RESID 125 (V): 3.589 0.003 ----- -2.182 -0.854 -0.867 RESID 126 (L): 3.536 -0.161 ----- -1.302 -2.211 0.517 RESID 127 (D): 3.982 0.108 ----- -3.223 -2.982 0.401 RESID 128 (V): 2.202 -0.288 ----- -1.707 -2.748 0.122 RESID 129 (K): 4.641 -0.007 ----- -1.561 -2.849 0.543 RESID 130 (K): 3.808 -0.063 ----- -2.545 -2.726 -0.378 RESID 131 (A): 0.739 -0.185 ----- -2.790 -1.792 0.008 RESID 132 (S): -0.668 -0.471 ----- -0.933 -2.573 0.281 RESID 133 (Q): 1.623 -0.243 ----- -2.174 -2.642 -1.041 RESID 134 (L): -0.264 0.042 ----- -2.607 -0.759 -0.203 RESID 135 (E): 5.815 0.231 ----- -2.132 -1.177 0.302 RESID 136 (H): -2.156 0.042 ----- -2.103 -1.494 1.093 RESID 137 (L): -0.333 -0.136 ----- -2.710 -2.236 -1.096 RESID 138 (K): 4.550 -0.079 ----- -1.931 -2.231 0.103 RESID 139 (N): 4.008 0.102 ----- -2.099 -2.737 0.263 RESID 140 (I): 0.496 -0.186 ----- -1.552 -2.672 -0.101 RESID 141 (G): -4.414 ----- ----- 0.699 ----- -1.063 RESID 142 (L): -0.165 -0.129 ----- -2.520 -0.862 1.021 RESID 143 (E): 2.341 -0.199 ----- -1.441 -2.441 0.053 RESID 144 (N): 2.046 -0.202 ----- -0.609 -3.283 0.070 RESID 145 (L): 4.628 -0.204 ----- -0.862 -2.972 0.178 RESID 146 (L): -1.917 0.052 ----- -1.966 -0.737 -0.331 RESID 147 (K): 0.135 -0.186 ----- -0.351 -3.962 -1.390 RESID 148 (N): 1.839 0.069 ----- -2.328 -0.512 0.079 RESID 149 (E): 4.111 0.087 ----- -1.601 -3.380 0.118 RESID 150 (P): ----- 0.854 ----- -1.773 -3.223 ----- RESID 151 (S): 0.662 -0.389 ----- -0.921 -2.732 0.699 RESID 152 (K): 4.103 0.179 ----- -3.366 -1.844 -0.294 RESID 153 (Y): 6.271 -0.109 ----- 0.824 -0.680 0.268 RESID 154 (I): -0.167 0.032 ----- -1.786 -1.222 0.890 RESID 155 (S): 2.739 0.015 ----- -2.053 -2.579 0.156 RESID 156 (D): 4.390 -0.100 ----- -1.669 -3.243 1.015 RESID 157 (R): 1.509 0.135 ----- -2.643 -1.863 -0.171 RESID 158 (L): 5.292 0.232 ----- -2.790 -1.882 0.834 RESID 159 (A): 5.543 0.260 ----- -2.427 -2.612 0.229 RESID 160 (N): 1.712 0.381 ----- -2.882 -1.101 -0.188 RESID 161 (G): 1.784 ----- ----- -1.386 ----- -0.380 RESID 162 (A): 2.311 -0.241 ----- -1.648 -3.485 0.297 RESID 163 (T): 2.300 0.087 ----- -3.030 -2.523 -0.011 RESID 164 (E): 5.424 0.225 ----- -1.652 -2.401 0.224 DATA CS_STAT_INFO N RMS: 4.592 ppm Count: 158 Average Difference: -3.403 +/- 3.093 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 157 Average Difference: -0.029 +/- 0.270 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: 2.309 ppm Count: 163 Average Difference: 2.119 +/- 0.921 ppm DATA CS_STAT_INFO CB RMS: 2.646 ppm Count: 158 Average Difference: 2.425 +/- 1.060 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 158 Average Difference: -0.142 +/- 0.501 ppm