For BMRB entry 18333: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.521 4.521 4.025 0.496 RESID 2 (S): CA 58.326 58.326 60.538 -2.212 RESID 2 (S): CB 64.062 64.062 61.859 2.203 RESID 3 (S): HA 4.465 4.465 4.003 0.462 RESID 3 (S): CA 58.374 58.374 60.912 -2.538 RESID 3 (S): CB 63.920 63.920 62.471 1.450 RESID 4 (A): N 124.841 124.841 123.737 1.104 RESID 4 (A): HA 4.547 4.547 5.197 -0.650 RESID 4 (A): CA 52.737 52.737 51.806 0.931 RESID 4 (A): CB 19.741 19.741 20.024 -0.283 RESID 5 (R): N 120.288 120.288 123.423 -3.135 RESID 5 (R): HA 4.524 4.524 4.516 0.008 RESID 5 (R): CA 56.082 56.082 55.385 0.697 RESID 5 (R): CB 30.695 30.695 30.145 0.550 RESID 6 (F): N 115.382 115.382 119.619 -4.237 RESID 6 (F): HA 4.786 4.786 4.585 0.201 RESID 6 (F): CA 56.640 56.640 56.216 0.424 RESID 6 (F): CB 39.544 39.544 39.683 -0.139 RESID 7 (D): N 121.822 121.822 121.081 0.741 RESID 7 (D): HA 4.846 4.846 4.525 0.321 RESID 7 (D): CA 52.327 52.327 53.908 -1.581 RESID 7 (D): CB 41.298 41.298 41.409 -0.111 RESID 8 (S): HA 3.950 3.950 4.577 -0.627 RESID 8 (S): CA 61.937 61.937 58.670 3.267 RESID 9 (S): N 114.614 114.614 118.562 -3.948 RESID 9 (S): HA 4.529 4.529 4.693 -0.164 RESID 9 (S): CA 59.851 59.851 59.289 0.562 RESID 9 (S): CB 64.246 64.246 63.839 0.407 RESID 10 (D): N 121.795 121.795 123.315 -1.520 RESID 10 (D): HA 4.730 4.730 4.757 -0.027 RESID 10 (D): CA 52.432 52.432 54.130 -1.698 RESID 10 (D): CB 39.607 39.607 42.084 -2.477 RESID 11 (R): N 125.283 125.283 125.839 -0.556 RESID 11 (R): CA 57.384 57.384 58.191 -0.807 RESID 11 (R): CB 29.555 29.555 29.837 -0.281 RESID 12 (S): N 112.165 112.165 112.802 -0.637 RESID 12 (S): HA 4.695 4.695 4.554 0.141 RESID 12 (S): CA 60.785 60.785 59.833 0.952 RESID 12 (S): CB 62.889 62.889 62.320 0.569 RESID 13 (A): N 122.212 122.212 123.433 -1.221 RESID 13 (A): HA 4.216 4.216 4.538 -0.322 RESID 13 (A): CA 53.562 53.562 53.983 -0.421 RESID 13 (A): CB 19.424 19.424 20.639 -1.215 RESID 14 (W): N 107.511 107.511 114.129 -6.618 RESID 14 (W): HA 4.785 4.785 4.746 0.039 RESID 14 (W): CA 55.212 55.212 56.232 -1.020 RESID 14 (W): CB 32.776 32.776 31.114 1.662 RESID 15 (Y): N 122.295 122.295 123.741 -1.446 RESID 15 (Y): HA 5.436 5.436 4.792 0.644 RESID 15 (Y): CA 56.609 56.609 58.761 -2.152 RESID 15 (Y): CB 36.940 36.940 38.221 -1.281 RESID 16 (M): N 125.885 125.885 123.286 2.599 RESID 16 (M): HA 4.462 4.462 4.891 -0.429 RESID 16 (M): CA 53.449 53.449 54.750 -1.301 RESID 16 (M): CB 41.114 41.114 33.635 7.479 RESID 17 (G): N 105.263 105.263 109.885 -4.622 RESID 17 (G): CA 45.803 45.803 45.809 -0.006 RESID 18 (P): HA 4.675 4.675 4.448 0.227 RESID 18 (P): CA 63.647 63.647 63.543 0.104 RESID 18 (P): CB 29.276 29.276 31.314 -2.038 RESID 19 (V): N 125.399 125.399 124.220 1.179 RESID 19 (V): HA 4.011 4.011 4.152 -0.141 RESID 19 (V): CA 62.355 62.355 61.517 0.838 RESID 19 (V): CB 33.468 33.468 34.298 -0.831 RESID 20 (S): N 123.696 123.696 111.000 12.696 RESID 20 (S): HA 4.453 4.453 4.075 0.378 RESID 20 (S): CA 57.631 57.631 58.083 -0.452 RESID 20 (S): CB 65.951 65.951 63.240 2.711 RESID 21 (R): N 122.653 122.653 122.716 -0.063 RESID 21 (R): CA 60.111 60.111 59.641 0.470 RESID 21 (R): CB 30.334 30.334 29.793 0.541 RESID 22 (Q): N 116.833 116.833 116.062 0.771 RESID 22 (Q): HA 4.008 4.008 3.979 0.029 RESID 22 (Q): CA 59.095 59.095 58.614 0.481 RESID 22 (Q): CB 29.249 29.249 27.767 1.482 RESID 23 (E): N 122.053 122.053 119.127 2.926 RESID 23 (E): HA 4.037 4.037 4.153 -0.116 RESID 23 (E): CA 59.081 59.081 57.563 1.518 RESID 23 (E): CB 31.896 31.896 29.392 2.504 RESID 24 (A): N 121.674 121.674 122.455 -0.781 RESID 24 (A): HA 3.762 3.762 3.904 -0.142 RESID 24 (A): CA 55.480 55.480 55.343 0.138 RESID 24 (A): CB 18.163 18.163 18.452 -0.289 RESID 25 (Q): N 116.182 116.182 115.254 0.928 RESID 25 (Q): HA 3.950 3.950 4.156 -0.206 RESID 25 (Q): CA 59.651 59.651 58.216 1.435 RESID 25 (Q): CB 29.308 29.308 28.153 1.155 RESID 26 (T): N 115.450 115.450 113.694 1.756 RESID 26 (T): HA 3.920 3.920 4.237 -0.317 RESID 26 (T): CA 66.335 66.335 64.048 2.287 RESID 26 (T): CB 68.876 68.876 69.157 -0.281 RESID 27 (R): N 119.096 119.096 120.227 -1.131 RESID 27 (R): HA 4.047 4.047 4.262 -0.215 RESID 27 (R): CA 58.528 58.528 57.939 0.589 RESID 27 (R): CB 30.184 30.184 30.047 0.137 RESID 28 (L): N 114.483 114.483 120.066 -5.583 RESID 28 (L): HA 4.325 4.325 4.584 -0.259 RESID 28 (L): CA 55.143 55.143 53.725 1.418 RESID 28 (L): CB 44.902 44.902 42.064 2.838 RESID 29 (Q): N 121.312 121.312 119.032 2.280 RESID 29 (Q): HA 3.856 3.856 4.496 -0.640 RESID 29 (Q): CA 57.691 57.691 55.097 2.594 RESID 29 (Q): CB 27.293 27.293 30.842 -3.549 RESID 30 (G): N 116.629 116.629 113.026 3.603 RESID 30 (G): CA 45.491 45.491 46.280 -0.789 RESID 31 (Q): N 117.931 117.931 122.807 -4.876 RESID 31 (Q): HA 4.329 4.329 4.428 -0.099 RESID 31 (Q): CA 53.910 53.910 55.089 -1.179 RESID 31 (Q): CB 29.574 29.574 29.869 -0.295 RESID 32 (R): N 124.158 124.158 120.195 3.963 RESID 32 (R): HA 3.940 3.940 4.485 -0.545 RESID 32 (R): CA 56.770 56.770 55.993 0.777 RESID 32 (R): CB 30.074 30.074 32.881 -2.807 RESID 33 (H): N 122.068 122.068 120.172 1.896 RESID 33 (H): HA 4.627 4.627 4.957 -0.330 RESID 33 (H): CA 55.858 55.858 55.370 0.488 RESID 33 (H): CB 28.648 28.648 31.767 -3.119 RESID 34 (G): N 109.357 109.357 112.655 -3.298 RESID 34 (G): CA 45.967 45.967 45.134 0.833 RESID 35 (M): N 125.156 125.156 121.518 3.638 RESID 35 (M): HA 5.750 5.750 5.812 -0.062 RESID 35 (M): CA 55.762 55.762 55.718 0.044 RESID 35 (M): CB 32.706 32.706 33.967 -1.261 RESID 36 (F): N 123.311 123.311 118.031 5.280 RESID 36 (F): HA 5.985 5.985 5.844 0.141 RESID 36 (F): CA 55.755 55.755 55.242 0.513 RESID 36 (F): CB 45.197 45.197 42.755 2.442 RESID 37 (L): N 114.733 114.733 115.008 -0.275 RESID 37 (L): HA 4.489 4.489 5.036 -0.547 RESID 37 (L): CA 55.382 55.382 54.824 0.558 RESID 37 (L): CB 44.791 44.791 45.293 -0.502 RESID 38 (V): N 121.122 121.122 121.161 -0.039 RESID 38 (V): HA 5.504 5.504 4.738 0.766 RESID 38 (V): CA 61.316 61.316 61.354 -0.038 RESID 38 (V): CB 33.302 33.302 34.108 -0.806 RESID 39 (R): N 123.982 123.982 124.049 -0.067 RESID 39 (R): HA 5.444 5.444 4.492 0.952 RESID 39 (R): CA 52.558 52.558 53.413 -0.855 RESID 39 (R): CB 34.980 34.980 33.517 1.463 RESID 40 (D): N 122.330 122.330 122.825 -0.495 RESID 40 (D): HA 4.785 4.785 5.026 -0.241 RESID 40 (D): CA 55.334 55.334 56.252 -0.918 RESID 40 (D): CB 40.650 40.650 40.684 -0.034 RESID 41 (S): N 114.352 114.352 120.207 -5.855 RESID 41 (S): HA 4.506 4.506 4.680 -0.174 RESID 41 (S): CA 57.525 57.525 57.936 -0.411 RESID 41 (S): CB 63.706 63.706 64.221 -0.515 RESID 42 (S): N 126.932 126.932 115.849 11.083 RESID 42 (S): HA 4.410 4.410 4.726 -0.316 RESID 42 (S): CA 60.362 60.362 57.832 2.530 RESID 42 (S): CB 63.707 63.707 62.983 0.724 RESID 43 (T): HA 4.097 4.097 4.207 -0.110 RESID 43 (T): CA 64.722 64.722 64.671 0.051 RESID 43 (T): CB 69.439 69.439 69.610 -0.171 RESID 44 (C): HA 5.100 5.100 4.826 0.274 RESID 44 (C): CA 51.779 51.779 56.700 -4.921 RESID 44 (C): CB 41.314 41.314 29.122 12.192 RESID 45 (P): HA 4.278 4.278 4.330 -0.052 RESID 45 (P): CA 64.151 64.151 64.709 -0.558 RESID 45 (P): CB 31.596 31.596 30.927 0.669 RESID 46 (G): N 114.458 114.458 112.546 1.912 RESID 46 (G): CA 45.225 45.225 45.103 0.122 RESID 47 (D): N 121.015 121.015 121.819 -0.804 RESID 47 (D): HA 5.235 5.235 5.373 -0.138 RESID 47 (D): CA 53.591 53.591 52.317 1.274 RESID 47 (D): CB 41.707 41.707 43.178 -1.471 RESID 48 (Y): N 118.644 118.644 117.647 0.997 RESID 48 (Y): HA 5.431 5.431 5.380 0.051 RESID 48 (Y): CA 56.891 56.891 55.780 1.111 RESID 48 (Y): CB 43.274 43.274 42.818 0.456 RESID 49 (V): N 118.255 118.255 121.131 -2.876 RESID 49 (V): HA 4.800 4.800 4.488 0.312 RESID 49 (V): CA 61.439 61.439 62.023 -0.584 RESID 49 (V): CB 35.388 35.388 33.066 2.322 RESID 50 (L): N 129.274 129.274 131.304 -2.030 RESID 50 (L): HA 5.033 5.033 5.121 -0.088 RESID 50 (L): CA 53.352 53.352 53.754 -0.402 RESID 50 (L): CB 44.062 44.062 42.078 1.984 RESID 51 (S): N 126.789 126.789 124.998 1.791 RESID 51 (S): HA 5.731 5.731 5.234 0.497 RESID 51 (S): CA 58.834 58.834 57.610 1.224 RESID 51 (S): CB 64.977 64.977 63.746 1.231 RESID 52 (V): N 121.777 121.777 126.450 -4.673 RESID 52 (V): HA 5.066 5.066 4.591 0.475 RESID 52 (V): CA 59.535 59.535 60.562 -1.027 RESID 52 (V): CB 36.834 36.834 34.283 2.551 RESID 53 (S): N 120.543 120.543 121.698 -1.155 RESID 53 (S): HA 4.811 4.811 5.605 -0.794 RESID 53 (S): CA 57.496 57.496 56.623 0.872 RESID 53 (S): CB 62.623 62.623 63.991 -1.368 RESID 54 (E): N 132.514 132.514 127.297 5.217 RESID 54 (E): HA 4.250 4.250 4.520 -0.270 RESID 54 (E): CA 56.999 56.999 55.396 1.603 RESID 54 (E): CB 32.556 32.556 34.338 -1.782 RESID 55 (N): N 126.517 126.517 118.756 7.761 RESID 55 (N): HA 4.220 4.220 4.416 -0.196 RESID 55 (N): CA 54.770 54.770 54.600 0.170 RESID 55 (N): CB 37.314 37.314 37.719 -0.405 RESID 56 (S): N 111.183 111.183 108.125 3.058 RESID 56 (S): HA 4.334 4.334 4.028 0.306 RESID 56 (S): CA 59.966 59.966 60.013 -0.047 RESID 56 (S): CB 62.242 62.242 62.430 -0.188 RESID 57 (R): N 121.764 121.764 118.606 3.158 RESID 57 (R): HA 5.167 5.167 4.668 0.499 RESID 57 (R): CA 54.550 54.550 54.492 0.058 RESID 57 (R): CB 31.886 31.886 33.716 -1.830 RESID 58 (V): N 121.800 121.800 122.514 -0.714 RESID 58 (V): HA 4.768 4.768 4.381 0.387 RESID 58 (V): CA 61.818 61.818 60.927 0.891 RESID 58 (V): CB 34.135 34.135 31.526 2.609 RESID 59 (S): N 124.047 124.047 121.462 2.585 RESID 59 (S): HA 4.462 4.462 4.180 0.282 RESID 59 (S): CA 56.629 56.629 57.311 -0.682 RESID 59 (S): CB 66.218 66.218 63.240 2.978 RESID 60 (H): N 121.224 121.224 127.560 -6.336 RESID 60 (H): HA 4.885 4.885 4.716 0.169 RESID 60 (H): CA 54.900 54.900 54.641 0.259 RESID 60 (H): CB 32.331 32.331 28.892 3.439 RESID 61 (Y): N 124.554 124.554 124.543 0.011 RESID 61 (Y): HA 4.655 4.655 4.755 -0.100 RESID 61 (Y): CA 57.409 57.409 56.982 0.427 RESID 61 (Y): CB 39.785 39.785 37.991 1.794 RESID 62 (I): N 126.012 126.012 125.159 0.853 RESID 62 (I): HA 4.298 4.298 4.712 -0.414 RESID 62 (I): CA 61.908 61.908 61.425 0.483 RESID 62 (I): CB 38.321 38.321 39.168 -0.847 RESID 63 (I): N 128.058 128.058 128.613 -0.555 RESID 63 (I): HA 4.788 4.788 4.433 0.355 RESID 63 (I): CA 59.629 59.629 60.566 -0.937 RESID 63 (I): CB 39.747 39.747 38.590 1.157 RESID 64 (N): N 123.459 123.459 127.136 -3.677 RESID 64 (N): HA 4.857 4.857 5.068 -0.211 RESID 64 (N): CA 53.736 53.736 52.523 1.213 RESID 64 (N): CB 41.531 41.531 41.617 -0.086 RESID 65 (S): N 121.157 121.157 119.356 1.801 RESID 65 (S): HA 4.548 4.548 4.472 0.076 RESID 65 (S): CA 58.306 58.306 58.834 -0.528 RESID 65 (S): CB 62.878 62.878 63.226 -0.348 RESID 66 (L): N 127.550 127.550 128.082 -0.532 RESID 66 (L): HA 4.605 4.605 4.603 0.002 RESID 66 (L): CA 52.888 52.888 52.588 0.300 RESID 66 (L): CB 41.799 41.799 41.534 0.265 RESID 68 (N): HA 4.386 4.386 4.268 0.118 RESID 68 (N): CA 53.365 53.365 54.585 -1.220 RESID 68 (N): CB 36.778 36.778 38.137 -1.359 RESID 69 (R): N 111.626 111.626 118.168 -6.542 RESID 69 (R): HA 3.876 3.876 4.331 -0.455 RESID 69 (R): CA 57.393 57.393 57.301 0.092 RESID 69 (R): CB 26.665 26.665 31.056 -4.391 RESID 70 (R): N 115.924 115.924 114.864 1.060 RESID 70 (R): HA 4.556 4.556 4.896 -0.340 RESID 70 (R): CA 55.509 55.509 54.381 1.128 RESID 70 (R): CB 31.771 31.771 32.229 -0.458 RESID 71 (F): N 116.464 116.464 117.380 -0.916 RESID 71 (F): HA 5.322 5.322 5.333 -0.011 RESID 71 (F): CA 57.528 57.528 56.570 0.958 RESID 71 (F): CB 44.115 44.115 43.218 0.897 RESID 72 (K): N 123.628 123.628 122.945 0.683 RESID 72 (K): HA 5.483 5.483 4.927 0.556 RESID 72 (K): CA 54.855 54.855 55.314 -0.459 RESID 72 (K): CB 37.710 37.710 35.121 2.589 RESID 73 (I): N 125.100 125.100 128.638 -3.538 RESID 73 (I): HA 4.955 4.955 4.799 0.156 RESID 73 (I): CA 58.935 58.935 60.172 -1.237 RESID 73 (I): CB 40.965 40.965 38.477 2.488 RESID 74 (G): N 117.261 117.261 117.950 -0.689 RESID 74 (G): CA 47.401 47.401 45.376 2.025 RESID 75 (D): N 125.377 125.377 117.395 7.982 RESID 75 (D): HA 4.713 4.713 4.183 0.530 RESID 75 (D): CA 53.815 53.815 56.525 -2.710 RESID 75 (D): CB 41.288 41.288 40.108 1.180 RESID 76 (Q): N 120.368 120.368 121.375 -1.007 RESID 76 (Q): CA 54.254 54.254 56.337 -2.083 RESID 76 (Q): CB 31.248 31.248 28.320 2.928 RESID 77 (E): N 120.435 120.435 120.432 0.003 RESID 77 (E): CA 54.203 54.203 54.747 -0.544 RESID 77 (E): CB 33.141 33.141 30.984 2.157 RESID 78 (F): N 118.302 118.302 121.140 -2.838 RESID 78 (F): HA 4.652 4.652 4.690 -0.038 RESID 78 (F): CA 57.160 57.160 56.214 0.946 RESID 78 (F): CB 45.405 45.405 42.049 3.356 RESID 79 (D): N 119.738 119.738 119.018 0.720 RESID 79 (D): HA 4.462 4.462 4.457 0.005 RESID 79 (D): CA 56.629 56.629 56.750 -0.121 RESID 79 (D): CB 41.697 41.697 41.087 0.610 RESID 80 (H): N 108.093 108.093 109.980 -1.887 RESID 80 (H): HA 5.022 5.022 5.107 -0.085 RESID 80 (H): CA 54.223 54.223 55.062 -0.839 RESID 80 (H): CB 32.205 32.205 31.090 1.115 RESID 81 (L): N 120.710 120.710 121.038 -0.328 RESID 81 (L): HA 3.804 3.804 4.078 -0.274 RESID 81 (L): CA 58.709 58.709 59.850 -1.141 RESID 81 (L): CB 39.646 39.646 40.063 -0.417 RESID 82 (P): HA 4.020 4.020 4.126 -0.106 RESID 82 (P): CA 67.025 67.025 65.046 1.979 RESID 82 (P): CB 30.962 30.962 31.078 -0.116 RESID 83 (A): N 124.281 124.281 117.571 6.710 RESID 83 (A): HA 4.019 4.019 4.137 -0.118 RESID 83 (A): CA 54.985 54.985 53.923 1.062 RESID 83 (A): CB 18.536 18.536 19.296 -0.760 RESID 84 (L): N 123.070 123.070 116.943 6.127 RESID 84 (L): HA 1.917 1.917 2.835 -0.918 RESID 84 (L): CA 58.261 58.261 56.869 1.392 RESID 84 (L): CB 42.544 42.544 40.947 1.597 RESID 85 (L): N 117.940 117.940 116.893 1.047 RESID 85 (L): HA 3.463 3.463 3.971 -0.508 RESID 85 (L): CA 57.522 57.522 56.823 0.699 RESID 85 (L): CB 41.242 41.242 41.188 0.054 RESID 86 (E): N 115.782 115.782 118.333 -2.551 RESID 86 (E): HA 3.540 3.540 4.022 -0.482 RESID 86 (E): CA 58.943 58.943 58.131 0.812 RESID 86 (E): CB 29.561 29.561 30.046 -0.485 RESID 87 (F): N 120.966 120.966 122.391 -1.425 RESID 87 (F): HA 4.122 4.122 4.089 0.033 RESID 87 (F): CA 62.090 62.090 60.612 1.478 RESID 87 (F): CB 39.310 39.310 39.012 0.298 RESID 88 (Y): N 116.579 116.579 114.895 1.684 RESID 88 (Y): HA 4.933 4.933 4.176 0.757 RESID 88 (Y): CA 61.333 61.333 58.068 3.265 RESID 88 (Y): CB 36.539 36.539 37.099 -0.560 RESID 89 (K): N 117.844 117.844 119.917 -2.073 RESID 89 (K): HA 4.466 4.466 4.067 0.399 RESID 89 (K): CA 59.486 59.486 58.121 1.365 RESID 89 (K): CB 34.523 34.523 32.623 1.901 RESID 90 (I): N 110.972 110.972 110.474 0.498 RESID 90 (I): HA 4.181 4.181 4.220 -0.039 RESID 90 (I): CA 60.516 60.516 61.449 -0.933 RESID 90 (I): CB 39.979 39.979 39.102 0.877 RESID 91 (H): N 118.555 118.555 120.913 -2.358 RESID 91 (H): HA 4.357 4.357 4.223 0.134 RESID 91 (H): CA 55.066 55.066 57.602 -2.536 RESID 91 (H): CB 29.756 29.756 30.877 -1.121 RESID 92 (Y): N 118.135 118.135 113.791 4.344 RESID 92 (Y): HA 4.131 4.131 4.292 -0.161 RESID 92 (Y): CA 58.627 58.627 58.181 0.446 RESID 92 (Y): CB 39.481 39.481 36.352 3.130 RESID 93 (L): N 123.572 123.572 119.275 4.297 RESID 93 (L): HA 4.104 4.104 4.564 -0.460 RESID 93 (L): CA 56.381 56.381 54.785 1.597 RESID 93 (L): CB 38.896 38.896 41.549 -2.653 RESID 94 (D): N 118.194 118.194 116.936 1.258 RESID 94 (D): HA 4.940 4.940 4.662 0.278 RESID 94 (D): CA 56.235 56.235 54.398 1.837 RESID 94 (D): CB 42.078 42.078 41.584 0.494 RESID 95 (T): N 104.844 104.844 114.673 -9.829 RESID 95 (T): HA 4.318 4.318 4.280 0.038 RESID 95 (T): CA 60.756 60.756 63.568 -2.812 RESID 95 (T): CB 71.058 71.058 68.900 2.158 RESID 96 (T): N 116.785 116.785 116.207 0.578 RESID 96 (T): HA 5.129 5.129 4.714 0.415 RESID 96 (T): CA 60.762 60.762 59.792 0.970 RESID 96 (T): CB 71.425 71.425 71.379 0.046 RESID 97 (T): N 114.324 114.324 113.713 0.611 RESID 97 (T): CA 60.383 60.383 60.391 -0.008 RESID 97 (T): CB 70.415 70.415 70.117 0.298 RESID 98 (L): N 116.669 116.669 120.634 -3.965 RESID 98 (L): HA 4.250 4.250 3.999 0.251 RESID 98 (L): CA 54.914 54.914 55.992 -1.078 RESID 98 (L): CB 41.172 41.172 41.392 -0.220 RESID 99 (I): N 122.921 122.921 122.628 0.293 RESID 99 (I): HA 4.415 4.415 4.869 -0.454 RESID 99 (I): CA 62.183 62.183 60.572 1.611 RESID 99 (I): CB 40.252 40.252 40.113 0.139 RESID 100 (E): N 114.120 114.120 117.000 -2.880 RESID 100 (E): CA 52.910 52.910 53.089 -0.179 RESID 100 (E): CB 31.155 31.155 32.477 -1.322 RESID 101 (P): HA 4.952 4.952 3.724 1.228 RESID 101 (P): CA 53.312 53.312 61.980 -8.668 RESID 101 (P): CB 31.598 31.598 32.270 -0.672 RESID 102 (A): N 125.844 125.844 121.711 4.133 RESID 102 (A): HA 4.516 4.516 4.486 0.030 RESID 102 (A): CA 49.852 49.852 49.977 -0.125 RESID 102 (A): CB 17.829 17.829 17.817 0.012 RESID 103 (P): HA 4.283 4.283 4.429 -0.146 RESID 103 (P): CA 62.435 62.435 63.143 -0.708 RESID 103 (P): CB 32.145 32.145 32.194 -0.049 RESID 104 (R): HA 4.004 4.004 4.417 -0.413 RESID 104 (R): CA 56.660 56.660 56.310 0.350 RESID 106 (P): CA 57.867 57.867 63.166 -5.299 RESID 106 (P): CB 31.942 31.942 32.446 -0.504 RESID 107 (S): N 121.197 121.197 115.626 5.571 RESID 107 (S): CA 61.772 61.772 55.821 5.951 RESID 107 (S): CB 63.234 63.234 64.437 -1.203 RESID 109 (P): CA 62.638 62.638 60.495 2.143 RESID 109 (P): CB 30.970 30.970 34.301 -3.331 RESID 110 (M): N 120.729 120.729 119.192 1.537 RESID 110 (M): CA 55.310 55.310 56.918 -1.608 RESID 110 (M): CB 32.202 32.202 33.449 -1.247 RESID 111 (G): N 110.164 110.164 107.986 2.178 RESID 111 (G): CA 44.951 44.951 44.969 -0.018 RESID 112 (S): N 116.751 116.751 116.543 0.208 RESID 112 (S): CA 55.948 55.948 57.142 -1.194 RESID 112 (S): CB 62.745 62.745 66.037 -3.292 RESID 114 (S): N 119.093 119.093 114.386 4.707 RESID 114 (S): CA 58.005 58.005 57.355 0.650 RESID 114 (S): CB 63.169 63.169 64.902 -1.733 RESID 115 (A): N 126.823 126.823 125.120 1.703 RESID 115 (A): CA 51.561 51.561 49.775 1.786 RESID 115 (A): CB 17.714 17.714 18.564 -0.850 RESID 120 (T): N 113.858 113.858 112.970 0.888 RESID 120 (T): CA 61.215 61.215 61.689 -0.474 RESID 120 (T): CB 69.508 69.508 69.484 0.024 RESID 121 (A): N 125.807 125.807 129.425 -3.618 RESID 121 (A): CA 52.281 52.281 52.586 -0.305 RESID 121 (A): CB 18.623 18.623 18.756 -0.133 RESID 123 (D): N 120.411 120.411 118.671 1.740 RESID 123 (D): CA 54.167 54.167 52.932 1.235 RESID 123 (D): CB 40.695 40.695 42.992 -2.297 RESID 124 (N): N 118.149 118.149 118.283 -0.134 RESID 124 (N): CA 52.771 52.771 53.179 -0.408 RESID 124 (N): CB 38.304 38.304 39.292 -0.988 RESID 125 (L): N 121.358 121.358 120.254 1.104 RESID 125 (L): CA 54.428 54.428 55.521 -1.093 RESID 125 (L): CB 41.350 41.350 41.951 -0.601 RESID 126 (E): N 122.408 122.408 120.529 1.879 RESID 126 (E): CA 54.855 54.855 56.895 -2.039 RESID 126 (E): CB 30.472 30.472 31.099 -0.627 RESID 127 (Y): N 122.790 122.790 120.074 2.716 RESID 127 (Y): CA 56.528 56.528 57.040 -0.512 RESID 127 (Y): CB 40.982 40.982 39.106 1.876 RESID 128 (V): N 112.454 112.454 124.322 -11.868 RESID 128 (V): CA 57.940 57.940 60.758 -2.818 RESID 128 (V): CB 34.935 34.935 35.496 -0.561 RESID 129 (R): N 120.378 120.378 125.487 -5.109 RESID 129 (R): CA 52.534 52.534 53.406 -0.872 RESID 129 (R): CB 32.942 32.942 33.345 -0.403 RESID 130 (T): N 116.642 116.642 114.790 1.852 RESID 130 (T): CA 60.618 60.618 61.073 -0.455 RESID 130 (T): CB 69.170 69.170 70.068 -0.898 RESID 131 (L): N 122.909 122.909 124.683 -1.774 RESID 131 (L): CA 55.122 55.122 56.462 -1.340 RESID 131 (L): CB 43.108 43.108 42.455 0.653 RESID 132 (Y): N 112.904 112.904 118.495 -5.591 RESID 132 (Y): CA 54.230 54.230 59.748 -5.518 RESID 132 (Y): CB 42.672 42.672 40.368 2.304 RESID 133 (D): N 118.068 118.068 118.064 0.004 RESID 133 (D): CA 54.351 54.351 55.498 -1.147 RESID 133 (D): CB 41.241 41.241 40.687 0.555 RESID 134 (F): N 121.035 121.035 123.068 -2.033 RESID 134 (F): CA 52.552 52.552 55.663 -3.111 RESID 134 (F): CB 41.217 41.217 42.154 -0.937 RESID 137 (N): N 119.181 119.181 117.544 1.637 RESID 137 (N): CA 44.670 44.670 54.164 -9.494 RESID 138 (D): N 120.719 120.719 119.154 1.565 RESID 138 (D): CA 52.992 52.992 54.347 -1.355 RESID 139 (A): N 124.259 124.259 121.535 2.724 RESID 139 (A): CA 54.513 54.513 54.006 0.507 RESID 139 (A): CB 18.045 18.045 19.260 -1.215 RESID 140 (E): N 115.408 115.408 117.707 -2.299 RESID 140 (E): CA 56.181 56.181 57.539 -1.358 RESID 140 (E): CB 28.619 28.619 30.876 -2.257 RESID 141 (D): N 121.886 121.886 119.471 2.415 RESID 141 (D): CA 54.736 54.736 52.956 1.780 RESID 141 (D): CB 41.305 41.305 41.612 -0.307 RESID 142 (L): N 127.676 127.676 127.166 0.510 RESID 142 (L): CA 50.955 50.955 52.684 -1.729 RESID 142 (L): CB 42.343 42.343 43.536 -1.193 RESID 144 (F): N 114.466 114.466 120.723 -6.257 RESID 144 (F): CA 55.543 55.543 55.333 0.210 RESID 144 (F): CB 40.581 40.581 41.364 -0.783 RESID 145 (K): N 121.343 121.343 118.618 2.725 RESID 145 (K): CA 53.043 53.043 53.935 -0.892 RESID 145 (K): CB 33.804 33.804 35.662 -1.858 RESID 146 (K): N 123.398 123.398 120.414 2.984 RESID 146 (K): CA 57.883 57.883 56.419 1.464 RESID 146 (K): CB 32.008 32.008 30.254 1.754 RESID 148 (E): N 121.385 121.385 119.597 1.788 RESID 148 (E): CA 56.867 56.867 54.169 2.698 RESID 148 (E): CB 31.649 31.649 32.129 -0.480 RESID 149 (I): N 120.191 120.191 123.648 -3.457 RESID 149 (I): CA 58.621 58.621 59.748 -1.127 RESID 149 (I): CB 36.952 36.952 37.523 -0.571 RESID 150 (L): N 126.835 126.835 125.431 1.404 RESID 150 (L): CA 51.967 51.967 52.502 -0.535 RESID 150 (L): CB 44.182 44.182 45.680 -1.498 RESID 152 (I): N 125.048 125.048 128.686 -3.638 RESID 152 (I): CA 58.331 58.331 60.278 -1.947 RESID 152 (I): CB 34.093 34.093 34.949 -0.856 RESID 154 (E): N 117.382 117.382 117.087 0.295 RESID 154 (E): CA 55.289 55.289 55.068 0.222 RESID 154 (E): CB 32.842 32.842 33.380 -0.538 RESID 155 (K): N 121.274 121.274 123.685 -2.411 RESID 155 (K): CA 53.022 53.022 52.706 0.316 RESID 155 (K): CB 32.663 32.663 33.312 -0.649 RESID 157 (E): CA 53.785 53.785 54.085 -0.300 RESID 157 (E): CB 32.685 32.685 32.073 0.612 RESID 158 (E): N 117.530 117.530 118.524 -0.994 RESID 158 (E): CA 59.044 59.044 58.230 0.814 RESID 158 (E): CB 29.706 29.706 30.261 -0.555 RESID 159 (Q): N 110.990 110.990 118.829 -7.839 RESID 159 (Q): CA 54.942 54.942 57.984 -3.042 RESID 159 (Q): CB 28.572 28.572 29.553 -0.981 RESID 160 (W): N 120.001 120.001 118.175 1.826 RESID 160 (W): CA 56.175 56.175 55.346 0.829 RESID 160 (W): CB 31.796 31.796 31.930 -0.134 RESID 161 (W): N 120.704 120.704 122.242 -1.538 RESID 161 (W): CA 51.889 51.889 54.044 -2.155 RESID 161 (W): CB 32.772 32.772 31.913 0.859 RESID 162 (S): N 115.780 115.780 118.600 -2.820 RESID 162 (S): CA 57.011 57.011 58.360 -1.349 RESID 162 (S): CB 63.948 63.948 63.367 0.581 RESID 163 (A): N 130.675 130.675 128.670 2.005 RESID 163 (A): CA 50.029 50.029 50.069 -0.040 RESID 163 (A): CB 25.500 25.500 22.405 3.095 RESID 164 (R): N 117.594 117.594 119.480 -1.886 RESID 164 (R): CA 52.975 52.975 54.125 -1.150 RESID 164 (R): CB 34.260 34.260 31.847 2.413 RESID 165 (N): N 123.886 123.886 122.344 1.542 RESID 165 (N): CA 50.332 50.332 52.241 -1.909 RESID 165 (N): CB 39.487 39.487 40.067 -0.580 RESID 166 (K): N 118.469 118.469 120.558 -2.089 RESID 166 (K): CA 58.430 58.430 59.375 -0.945 RESID 166 (K): CB 30.918 30.918 32.575 -1.657 RESID 167 (D): N 118.177 118.177 113.277 4.900 RESID 167 (D): CA 54.212 54.212 53.103 1.109 RESID 167 (D): CB 41.178 41.178 39.892 1.286 RESID 168 (G): N 107.922 107.922 108.157 -0.235 RESID 168 (G): CA 44.783 44.783 45.417 -0.634 RESID 169 (R): N 124.284 124.284 121.453 2.831 RESID 169 (R): CA 56.106 56.106 56.582 -0.476 RESID 169 (R): CB 29.648 29.648 31.223 -1.575 RESID 171 (G): N 112.491 112.491 114.007 -1.516 RESID 171 (G): CA 45.361 45.361 43.878 1.483 RESID 172 (M): N 117.288 117.288 119.625 -2.337 RESID 172 (M): CA 53.536 53.536 56.916 -3.380 RESID 172 (M): CB 30.838 30.838 33.784 -2.946 RESID 173 (I): N 113.348 113.348 118.129 -4.781 RESID 173 (I): CA 56.284 56.284 57.709 -1.425 RESID 173 (I): CB 40.870 40.870 40.402 0.468 RESID 174 (P): CA 66.290 66.290 61.107 5.183 RESID 174 (P): CB 28.993 28.993 30.734 -1.741 RESID 175 (V): N 127.997 127.997 124.253 3.744 RESID 175 (V): CA 59.356 59.356 67.374 -8.018 RESID 177 (Y): N 115.832 115.832 115.637 0.195 RESID 177 (Y): CA 56.756 56.756 57.372 -0.616 RESID 177 (Y): CB 37.507 37.507 38.901 -1.394 RESID 178 (V): N 111.416 111.416 112.514 -1.098 RESID 178 (V): CA 58.307 58.307 59.012 -0.705 RESID 178 (V): CB 34.602 34.602 35.370 -0.767 RESID 179 (E): N 118.608 118.608 121.198 -2.590 RESID 179 (E): CA 53.114 53.114 54.170 -1.056 RESID 179 (E): CB 32.712 32.712 34.335 -1.623 RESID 180 (K): N 124.230 124.230 123.741 0.489 RESID 180 (K): CA 57.318 57.318 56.705 0.613 RESID 180 (K): CB 31.675 31.675 33.172 -1.497 RESID 181 (L): N 125.291 125.291 121.967 3.324 RESID 181 (L): CA 54.470 54.470 56.154 -1.684 RESID 181 (L): CB 41.625 41.625 42.946 -1.321 RESID 182 (V): N 123.378 123.378 120.501 2.877 RESID 182 (V): CA 61.613 61.613 63.079 -1.466 RESID 182 (V): CB 32.085 32.085 30.020 2.065 RESID 183 (R): N 125.862 125.862 122.491 3.371 RESID 183 (R): CA 57.801 57.801 56.211 1.590 RESID 183 (R): CB 30.091 30.091 31.421 -1.330 RESID 185 (S): N 116.511 116.511 121.344 -4.833 RESID 185 (S): CA 58.428 58.428 55.705 2.723 RESID 185 (S): CB 69.737 69.737 63.854 5.883 RESID 190 (H): CA 54.229 54.229 57.040 -2.811 RESID 190 (H): CB 35.112 35.112 30.197 4.915 RESID 191 (G): N 109.535 109.535 108.943 0.592 RESID 191 (G): CA 45.227 45.227 46.286 -1.059 RESID 192 (N): N 118.891 118.891 116.745 2.146 RESID 192 (N): HA 4.312 4.312 4.534 -0.222 RESID 192 (N): CA 57.787 57.787 53.783 4.004 RESID 193 (R): N 120.781 120.781 116.873 3.908 RESID 197 (S): HA 4.382 4.382 4.276 0.106 RESID 197 (S): CA 58.661 58.661 60.516 -1.855 RESID 197 (S): CB 62.966 62.966 61.974 0.992 RESID 198 (Y): N 121.459 121.459 126.006 -4.547 RESID 198 (Y): HA 4.544 4.544 4.558 -0.014 RESID 198 (Y): CA 58.061 58.061 58.544 -0.483 RESID 198 (Y): CB 38.732 38.732 40.078 -1.346 RESID 199 (G): N 110.072 110.072 114.123 -4.051 RESID 199 (G): CA 45.218 45.218 44.236 0.982 RESID 200 (I): N 121.539 121.539 118.471 3.068 RESID 200 (I): CA 58.102 58.102 58.356 -0.254 RESID 200 (I): CB 37.760 37.760 39.210 -1.450 RESID 201 (P): CA 53.893 53.893 63.255 -9.362 RESID 201 (P): CB 29.042 29.042 30.929 -1.887 RESID 202 (E): N 122.461 122.461 124.217 -1.756 RESID 202 (E): CA 62.490 62.490 53.837 8.653 RESID 202 (E): CB 31.170 31.170 30.992 0.178 RESID 203 (P): CA 62.803 62.803 62.514 0.289 RESID 203 (P): CB 31.220 31.220 30.746 0.474 RESID 204 (A): N 123.314 123.314 124.902 -1.588 RESID 204 (A): HA 4.182 4.182 4.561 -0.379 RESID 204 (A): CA 52.675 52.675 51.192 1.483 RESID 204 (A): CB 19.451 19.451 20.851 -1.400 RESID 205 (H): N 117.874 117.874 120.639 -2.765 RESID 209 (Q): N 119.785 119.785 122.271 -2.486 RESID 209 (Q): CA 61.474 61.474 54.107 7.367 RESID 209 (Q): CB 32.039 32.039 29.654 2.385 RESID 210 (P): HA 4.338 4.338 4.372 -0.034 RESID 210 (P): CA 63.538 63.538 63.681 -0.143 RESID 211 (Q): N 119.284 119.284 125.554 -6.270 RESID 211 (Q): HA 4.377 4.377 4.206 0.171 RESID 211 (Q): CA 55.859 55.859 56.159 -0.300 RESID 211 (Q): CB 29.577 29.577 28.108 1.469 RESID 212 (T): CB 69.890 69.890 69.152 0.738 RESID 213 (T): N 108.487 108.487 114.171 -5.684 RESID 213 (T): CA 61.236 61.236 62.743 -1.507 RESID 213 (T): CB 69.091 69.091 68.739 0.352 RESID 214 (T): N 119.432 119.432 118.341 1.091 RESID 214 (T): CA 59.425 59.425 61.715 -2.290 RESID 214 (T): CB 69.251 69.251 68.754 0.497 RESID 215 (P): HA 4.361 4.361 4.589 -0.228 RESID 215 (P): CA 63.320 63.320 62.154 1.167 RESID 215 (P): CB 31.918 31.918 30.843 1.075 RESID 216 (L): N 121.605 121.605 118.381 3.224 RESID 216 (L): CA 52.203 52.203 54.061 -1.858 RESID 216 (L): CB 42.451 42.451 41.371 1.080 RESID 217 (P): HA 4.398 4.398 4.555 -0.157 RESID 217 (P): CA 62.984 62.984 62.885 0.099 RESID 217 (P): CB 31.968 31.968 31.944 0.024 RESID 218 (A): N 124.044 124.044 129.096 -5.052 RESID 218 (A): HA 4.309 4.309 4.336 -0.027 RESID 218 (A): CA 52.379 52.379 53.280 -0.901 RESID 218 (A): CB 19.245 19.245 19.265 -0.020 RESID 219 (V): N 118.897 118.897 119.507 -0.610 RESID 219 (V): HA 4.142 4.142 4.221 -0.079 RESID 219 (V): CA 62.102 62.102 61.998 0.104 RESID 219 (V): CB 32.923 32.923 31.246 1.677 RESID 220 (S): N 119.045 119.045 122.812 -3.767 RESID 220 (S): HA 4.435 4.435 4.654 -0.219 RESID 220 (S): CA 58.436 58.436 58.079 0.357 RESID 220 (S): CB 63.938 63.938 63.307 0.631 RESID 221 (G): N 110.998 110.998 110.783 0.215 RESID 221 (G): CA 45.286 45.286 44.579 0.707 RESID 222 (S): N 115.516 115.516 118.286 -2.770 RESID 222 (S): HA 4.763 4.763 4.651 0.112 RESID 222 (S): CA 56.407 56.407 56.785 -0.378 RESID 222 (S): CB 64.090 64.090 63.277 0.813 RESID 223 (P): HA 4.417 4.417 4.440 -0.023 RESID 223 (P): CA 63.805 63.805 62.812 0.993 RESID 223 (P): CB 32.081 32.081 31.514 0.567 RESID 224 (G): N 109.177 109.177 110.878 -1.701 RESID 224 (G): CA 45.182 45.182 44.500 0.682 RESID 225 (A): N 123.624 123.624 129.691 -6.067 RESID 225 (A): CA 51.878 51.878 53.180 -1.302 RESID 225 (A): CB 19.169 19.169 17.936 1.233 RESID 226 (A): N 123.209 123.209 120.368 2.841 RESID 226 (A): HA 4.350 4.350 4.039 0.311 RESID 226 (A): CA 52.535 52.535 52.690 -0.155 RESID 226 (A): CB 19.171 19.171 17.797 1.374 RESID 227 (I): N 120.082 120.082 113.453 6.629 RESID 227 (I): HA 4.177 4.177 4.138 0.039 RESID 227 (I): CA 61.018 61.018 61.021 -0.003 RESID 227 (I): CB 38.872 38.872 37.395 1.476 RESID 228 (T): N 117.201 117.201 117.787 -0.586 RESID 228 (T): HA 4.187 4.187 4.512 -0.325 RESID 228 (T): CA 57.639 57.639 60.802 -3.163 RESID 228 (T): CB 69.945 69.945 69.688 0.257 RESID 229 (P): HA 4.409 4.409 4.227 0.182 RESID 229 (P): CA 62.815 62.815 64.291 -1.476 RESID 229 (P): CB 32.179 32.179 32.096 0.083 RESID 230 (L): N 123.595 123.595 118.702 4.893 RESID 230 (L): HA 4.595 4.595 4.596 -0.001 RESID 230 (L): CA 53.030 53.030 51.593 1.437 RESID 230 (L): CB 41.725 41.725 43.198 -1.473 RESID 231 (P): HA 4.424 4.424 4.683 -0.259 RESID 231 (P): CA 63.144 63.144 63.039 0.105 RESID 231 (P): CB 32.082 32.082 32.179 -0.097 RESID 232 (S): N 115.140 115.140 115.705 -0.565 RESID 232 (S): HA 4.492 4.492 4.670 -0.178 RESID 232 (S): CA 58.152 58.152 56.890 1.262 RESID 232 (S): CB 64.017 64.017 65.184 -1.167 RESID 233 (T): N 115.138 115.138 114.218 0.920 RESID 233 (T): HA 4.403 4.403 4.421 -0.018 RESID 233 (T): CA 61.889 61.889 61.684 0.204 RESID 233 (T): CB 69.451 69.451 69.881 -0.430 RESID 234 (Q): N 122.022 122.022 122.553 -0.531 RESID 234 (Q): HA 4.295 4.295 4.146 0.149 RESID 234 (Q): CA 56.382 56.382 56.831 -0.449 RESID 234 (Q): CB 29.506 29.506 27.852 1.654 RESID 235 (N): N 119.590 119.590 121.075 -1.485 RESID 235 (N): HA 4.775 4.775 4.666 0.109 RESID 235 (N): CA 53.191 53.191 53.696 -0.504 RESID 235 (N): CB 39.307 39.307 39.199 0.108 RESID 236 (G): N 109.407 109.407 108.542 0.865 RESID 236 (G): CA 44.727 44.727 45.018 -0.291 RESID 237 (P): HA 4.398 4.398 4.368 0.030 RESID 237 (P): CA 62.860 62.860 62.274 0.586 RESID 237 (P): CB 32.417 32.417 32.523 -0.106 RESID 238 (V): N 120.579 120.579 119.515 1.064 RESID 238 (V): HA 4.195 4.195 4.140 0.055 RESID 238 (V): CA 61.173 61.173 61.890 -0.717 RESID 238 (V): CB 34.301 34.301 33.262 1.039 RESID 239 (F): N 123.541 123.541 124.633 -1.092 RESID 239 (F): HA 5.488 5.488 5.004 0.484 RESID 239 (F): CA 57.022 57.022 56.700 0.322 RESID 239 (F): CB 42.509 42.509 40.451 2.058 RESID 240 (A): N 120.910 120.910 126.548 -5.638 RESID 240 (A): HA 5.246 5.246 5.335 -0.089 RESID 240 (A): CA 50.223 50.223 50.851 -0.628 RESID 240 (A): CB 23.672 23.672 22.561 1.111 RESID 241 (K): N 121.243 121.243 123.919 -2.676 RESID 241 (K): HA 5.381 5.381 5.350 0.031 RESID 241 (K): CA 53.648 53.648 54.141 -0.493 RESID 241 (K): CB 35.387 35.387 34.025 1.363 RESID 242 (A): N 126.865 126.865 127.259 -0.394 RESID 242 (A): HA 4.777 4.777 4.672 0.105 RESID 242 (A): CA 52.722 52.722 51.454 1.268 RESID 242 (A): CB 19.246 19.246 18.908 0.338 RESID 243 (I): N 118.787 118.787 120.297 -1.510 RESID 243 (I): HA 4.454 4.454 3.832 0.622 RESID 243 (I): CA 60.613 60.613 63.360 -2.747 RESID 243 (I): CB 39.232 39.232 38.051 1.181 RESID 244 (Q): N 121.635 121.635 117.997 3.638 RESID 244 (Q): HA 4.283 4.283 4.592 -0.309 RESID 244 (Q): CA 54.750 54.750 53.514 1.236 RESID 244 (Q): CB 32.262 32.262 32.024 0.238 RESID 245 (K): N 124.348 124.348 119.147 5.201 RESID 245 (K): HA 3.962 3.962 5.338 -1.376 RESID 245 (K): CA 56.413 56.413 54.982 1.431 RESID 245 (K): CB 33.822 33.822 34.347 -0.525 RESID 246 (R): N 127.188 127.188 124.861 2.327 RESID 246 (R): HA 4.662 4.662 4.667 -0.005 RESID 246 (R): CA 56.006 56.006 55.129 0.877 RESID 246 (R): CB 32.987 32.987 32.243 0.744 RESID 247 (V): HA 4.518 4.518 4.553 -0.035 RESID 247 (V): CA 59.559 59.559 59.233 0.326 RESID 248 (P): HA 4.329 4.329 4.477 -0.148 RESID 248 (P): CA 62.064 62.064 62.715 -0.651 RESID 248 (P): CB 33.002 33.002 29.114 3.888 RESID 249 (C): HA 4.260 4.260 4.374 -0.114 RESID 249 (C): CA 55.886 55.886 57.804 -1.918 RESID 249 (C): CB 34.146 34.146 28.856 5.290 RESID 250 (A): HA 3.927 3.927 3.777 0.150 RESID 250 (A): CA 54.881 54.881 53.524 1.357 RESID 250 (A): CB 18.442 18.442 17.219 1.223 RESID 251 (Y): N 110.680 110.680 113.164 -2.484 RESID 251 (Y): HA 4.490 4.490 4.134 0.356 RESID 251 (Y): CA 56.770 56.770 58.981 -2.211 RESID 251 (Y): CB 37.208 37.208 35.270 1.938 RESID 252 (D): N 121.861 121.861 112.080 9.781 RESID 252 (D): HA 4.760 4.760 4.209 0.551 RESID 252 (D): CA 52.807 52.807 55.818 -3.011 RESID 252 (D): CB 40.449 40.449 40.328 0.121 RESID 253 (K): N 123.166 123.166 121.685 1.481 RESID 253 (K): HA 4.265 4.265 4.296 -0.031 RESID 253 (K): CA 57.598 57.598 56.071 1.527 RESID 253 (K): CB 32.102 32.102 30.872 1.230 RESID 254 (T): N 108.359 108.359 112.926 -4.567 RESID 254 (T): HA 4.514 4.514 3.862 0.652 RESID 254 (T): CA 61.588 61.588 63.199 -1.611 RESID 254 (T): CB 69.820 69.820 67.097 2.723 RESID 255 (A): N 124.773 124.773 123.317 1.456 RESID 255 (A): HA 4.511 4.511 4.519 -0.008 RESID 255 (A): CA 51.921 51.921 50.818 1.103 RESID 255 (A): CB 20.296 20.296 19.516 0.780 RESID 256 (L): N 124.291 124.291 125.371 -1.080 RESID 256 (L): HA 4.328 4.328 4.491 -0.163 RESID 256 (L): CA 54.102 54.102 53.684 0.418 RESID 256 (L): CB 44.665 44.665 43.536 1.129 RESID 257 (A): N 129.605 129.605 128.911 0.694 RESID 257 (A): HA 4.446 4.446 4.511 -0.065 RESID 257 (A): CA 51.731 51.731 51.951 -0.220 RESID 257 (A): CB 19.140 19.140 19.382 -0.242 RESID 258 (L): N 119.314 119.314 125.738 -6.424 RESID 258 (L): HA 4.783 4.783 4.602 0.181 RESID 258 (L): CA 53.748 53.748 53.809 -0.061 RESID 258 (L): CB 46.415 46.415 44.520 1.895 RESID 259 (E): N 123.840 123.840 125.107 -1.267 RESID 259 (E): HA 4.437 4.437 4.360 0.077 RESID 259 (E): CA 53.556 53.556 54.820 -1.264 RESID 259 (E): CB 31.199 31.199 31.533 -0.334 RESID 260 (V): N 122.142 122.142 120.609 1.533 RESID 260 (V): HA 2.925 2.925 4.213 -1.288 RESID 260 (V): CA 65.971 65.971 62.314 3.657 RESID 260 (V): CB 30.788 30.788 30.341 0.447 RESID 261 (G): N 116.007 116.007 116.361 -0.354 RESID 261 (G): CA 44.670 44.670 44.712 -0.042 RESID 262 (D): N 121.962 121.962 121.663 0.299 RESID 262 (D): HA 4.410 4.410 4.717 -0.307 RESID 262 (D): CA 55.989 55.989 53.480 2.510 RESID 262 (D): CB 41.819 41.819 42.066 -0.247 RESID 263 (I): N 121.474 121.474 124.100 -2.626 RESID 263 (I): HA 4.691 4.691 4.252 0.439 RESID 263 (I): CA 60.106 60.106 60.156 -0.050 RESID 263 (I): CB 36.987 36.987 37.638 -0.651 RESID 264 (V): N 128.739 128.739 129.613 -0.874 RESID 264 (V): HA 4.338 4.338 4.010 0.328 RESID 264 (V): CA 60.119 60.119 61.899 -1.780 RESID 264 (V): CB 34.541 34.541 32.026 2.515 RESID 265 (K): N 128.128 128.128 129.334 -1.206 RESID 265 (K): HA 4.343 4.343 4.360 -0.017 RESID 265 (K): CA 55.549 55.549 55.237 0.312 RESID 265 (K): CB 33.148 33.148 31.501 1.647 RESID 266 (V): N 129.602 129.602 124.331 5.271 RESID 266 (V): HA 4.316 4.316 4.453 -0.137 RESID 266 (V): CA 63.648 63.648 60.695 2.953 RESID 266 (V): CB 31.499 31.499 34.112 -2.613 RESID 267 (T): N 120.014 120.014 121.947 -1.933 RESID 267 (T): HA 4.297 4.297 4.420 -0.123 RESID 267 (T): CA 62.574 62.574 62.202 0.372 RESID 267 (T): CB 68.707 68.707 69.307 -0.600 RESID 268 (R): N 120.869 120.869 122.327 -1.458 RESID 268 (R): HA 4.257 4.257 4.582 -0.325 RESID 268 (R): CA 57.117 57.117 55.085 2.032 RESID 268 (R): CB 33.829 33.829 32.695 1.134 RESID 269 (M): N 125.443 125.443 122.016 3.427 RESID 269 (M): HA 3.196 3.196 4.486 -1.290 RESID 269 (M): CA 53.970 53.970 54.391 -0.421 RESID 269 (M): CB 32.676 32.676 35.071 -2.395 RESID 270 (N): N 119.118 119.118 121.821 -2.703 RESID 270 (N): HA 4.634 4.634 5.032 -0.398 RESID 270 (N): CA 53.644 53.644 52.670 0.973 RESID 270 (N): CB 39.845 39.845 39.938 -0.093 RESID 271 (I): N 122.517 122.517 118.684 3.833 RESID 271 (I): HA 4.108 4.108 3.981 0.127 RESID 271 (I): CA 62.604 62.604 63.651 -1.047 RESID 271 (I): CB 38.198 38.198 37.473 0.725 RESID 272 (N): HA 4.527 4.527 4.625 -0.098 RESID 272 (N): CA 53.225 53.225 53.946 -0.721 RESID 272 (N): CB 37.565 37.565 38.959 -1.393 RESID 273 (G): N 107.075 107.075 105.830 1.245 RESID 273 (G): CA 45.635 45.635 44.815 0.820 RESID 274 (Q): N 120.689 120.689 118.997 1.692 RESID 274 (Q): HA 4.551 4.551 4.376 0.175 RESID 274 (Q): CA 54.556 54.556 54.233 0.324 RESID 274 (Q): CB 28.572 28.572 29.134 -0.562 RESID 275 (W): N 125.527 125.527 125.566 -0.039 RESID 275 (W): HA 4.853 4.853 4.818 0.035 RESID 275 (W): CA 54.454 54.454 53.775 0.679 RESID 275 (W): CB 32.069 32.069 31.470 0.599 RESID 276 (E): N 119.052 119.052 120.721 -1.669 RESID 276 (E): HA 5.190 5.190 5.776 -0.586 RESID 276 (E): CA 54.288 54.288 54.481 -0.193 RESID 276 (E): CB 33.643 33.643 30.931 2.712 RESID 277 (G): N 111.446 111.446 110.712 0.734 RESID 277 (G): CA 46.723 46.723 43.686 3.037 RESID 278 (E): N 117.774 117.774 120.534 -2.760 RESID 278 (E): HA 5.761 5.761 4.924 0.837 RESID 278 (E): CA 54.131 54.131 54.881 -0.750 RESID 278 (E): CB 34.534 34.534 30.211 4.323 RESID 279 (V): N 123.844 123.844 126.052 -2.208 RESID 279 (V): HA 4.457 4.457 4.344 0.113 RESID 279 (V): CA 61.400 61.400 60.701 0.699 RESID 279 (V): CB 34.674 34.674 33.447 1.227 RESID 280 (N): N 126.059 126.059 125.508 0.551 RESID 280 (N): HA 4.426 4.426 4.301 0.125 RESID 280 (N): CA 54.415 54.415 55.532 -1.117 RESID 280 (N): CB 37.888 37.888 37.725 0.163 RESID 281 (G): N 104.651 104.651 107.836 -3.185 RESID 281 (G): CA 45.638 45.638 44.989 0.649 RESID 282 (R): N 122.578 122.578 122.218 0.360 RESID 282 (R): HA 4.587 4.587 4.696 -0.109 RESID 282 (R): CA 55.271 55.271 54.956 0.315 RESID 282 (R): CB 31.757 31.757 32.706 -0.949 RESID 283 (K): N 121.650 121.650 122.987 -1.337 RESID 283 (K): HA 5.564 5.564 5.577 -0.013 RESID 283 (K): CA 54.693 54.693 54.736 -0.043 RESID 283 (K): CB 36.040 36.040 34.828 1.212 RESID 284 (G): CA 46.011 46.011 44.619 1.392 RESID 285 (L): N 119.679 119.679 122.386 -2.707 RESID 285 (L): HA 5.718 5.718 5.462 0.256 RESID 285 (L): CA 53.656 53.656 54.263 -0.607 RESID 285 (L): CB 44.813 44.813 42.471 2.342 RESID 286 (F): N 118.836 118.836 122.938 -4.102 RESID 286 (F): HA 4.991 4.991 5.105 -0.114 RESID 286 (F): CA 55.362 55.362 53.928 1.435 RESID 286 (F): CB 38.787 38.787 39.653 -0.866 RESID 287 (P): HA 4.757 4.757 4.691 0.066 RESID 287 (P): CA 61.416 61.416 61.577 -0.161 RESID 287 (P): CB 31.718 31.718 32.344 -0.626 RESID 288 (F): HA 3.384 3.384 3.821 -0.437 RESID 288 (F): CA 59.474 59.474 60.076 -0.602 RESID 288 (F): CB 34.987 34.987 37.350 -2.363 RESID 289 (T): N 107.955 107.955 109.951 -1.996 RESID 289 (T): HA 3.589 3.589 4.050 -0.461 RESID 289 (T): CA 62.243 62.243 63.587 -1.344 RESID 289 (T): CB 69.485 69.485 67.984 1.501 RESID 290 (H): N 119.228 119.228 120.631 -1.403 RESID 290 (H): HA 4.196 4.196 4.670 -0.474 RESID 290 (H): CA 57.635 57.635 57.262 0.373 RESID 290 (H): CB 30.329 30.329 31.204 -0.875 RESID 291 (V): N 110.180 110.180 111.314 -1.134 RESID 291 (V): HA 5.432 5.432 4.861 0.571 RESID 291 (V): CA 58.301 58.301 58.822 -0.521 RESID 291 (V): CB 36.124 36.124 35.252 0.872 RESID 292 (K): N 119.426 119.426 121.398 -1.972 RESID 292 (K): HA 4.857 4.857 4.717 0.140 RESID 292 (K): CA 54.647 54.647 54.536 0.111 RESID 292 (K): CB 36.066 36.066 35.672 0.394 RESID 293 (I): N 128.690 128.690 125.296 3.394 RESID 293 (I): HA 4.509 4.509 4.118 0.391 RESID 293 (I): CA 62.563 62.563 60.711 1.852 RESID 293 (I): CB 38.076 38.076 36.614 1.462 RESID 294 (F): N 126.639 126.639 124.705 1.934 RESID 294 (F): HA 4.898 4.898 4.948 -0.050 RESID 294 (F): CA 56.335 56.335 55.751 0.584 RESID 294 (F): CB 41.872 41.872 41.376 0.496 RESID 295 (D): N 122.972 122.972 121.506 1.466 RESID 295 (D): HA 4.980 4.980 4.721 0.259 RESID 295 (D): CA 51.109 51.109 51.842 -0.733 RESID 295 (D): CB 42.157 42.157 41.079 1.078 RESID 296 (P): HA 4.415 4.415 4.279 0.136 RESID 296 (P): CA 63.547 63.547 63.953 -0.406 RESID 296 (P): CB 32.118 32.118 32.298 -0.180 RESID 297 (Q): N 120.700 120.700 119.116 1.584 RESID 297 (Q): HA 4.274 4.274 4.461 -0.187 RESID 297 (Q): CA 56.427 56.427 54.785 1.641 RESID 297 (Q): CB 29.292 29.292 27.882 1.410 RESID 298 (N): HA 4.987 4.987 5.020 -0.033 RESID 298 (N): CA 50.948 50.948 51.591 -0.643 RESID 299 (P): CA 63.406 63.406 63.675 -0.269 RESID 299 (P): CB 31.421 31.421 32.104 -0.683 RESID 300 (D): N 119.529 119.529 119.410 0.119 RESID 300 (D): CA 54.178 54.178 53.730 0.448 RESID 300 (D): CB 40.661 40.661 41.323 -0.662 RESID 301 (E): N 120.443 120.443 121.889 -1.446 RESID 301 (E): CA 56.188 56.188 58.660 -2.472 RESID 301 (E): CB 29.507 29.507 28.850 0.657 N HA C CA CB H RESID 3 (S): ----- 0.462 ----- -2.538 1.450 ----- RESID 4 (A): 1.104 -0.650 ----- 0.931 -0.283 ----- RESID 5 (R): -3.135 0.008 ----- 0.697 0.550 ----- RESID 6 (F): -4.237 0.201 ----- 0.424 -0.139 ----- RESID 7 (D): 0.741 0.321 ----- -1.581 -0.111 ----- RESID 8 (S): ----- -0.627 ----- 3.267 ----- ----- RESID 9 (S): -3.948 -0.164 ----- 0.562 0.407 ----- RESID 10 (D): -1.520 -0.027 ----- -1.698 -2.477 ----- RESID 11 (R): -0.556 ----- ----- -0.807 -0.281 ----- RESID 12 (S): -0.637 0.141 ----- 0.952 0.569 ----- RESID 13 (A): -1.221 -0.322 ----- -0.421 -1.215 ----- RESID 14 (W): -6.618 0.039 ----- -1.020 1.662 ----- RESID 15 (Y): -1.446 0.644 ----- -2.152 -1.281 ----- RESID 16 (M): 2.599 -0.429 ----- -1.301 7.479 ----- RESID 17 (G): -4.622 ----- ----- -0.006 ----- ----- RESID 18 (P): ----- 0.227 ----- 0.104 -2.038 ----- RESID 19 (V): 1.179 -0.141 ----- 0.838 -0.831 ----- RESID 20 (S): 12.696 0.378 ----- -0.452 2.711 ----- RESID 21 (R): -0.063 ----- ----- 0.470 0.541 ----- RESID 22 (Q): 0.771 0.029 ----- 0.481 1.482 ----- RESID 23 (E): 2.926 -0.116 ----- 1.518 2.504 ----- RESID 24 (A): -0.781 -0.142 ----- 0.138 -0.289 ----- RESID 25 (Q): 0.928 -0.206 ----- 1.435 1.155 ----- RESID 26 (T): 1.756 -0.317 ----- 2.287 -0.281 ----- RESID 27 (R): -1.131 -0.215 ----- 0.589 0.137 ----- RESID 28 (L): -5.583 -0.259 ----- 1.418 2.838 ----- RESID 29 (Q): 2.280 -0.640 ----- 2.594 -3.549 ----- RESID 30 (G): 3.603 ----- ----- -0.789 ----- ----- RESID 31 (Q): -4.876 -0.099 ----- -1.179 -0.295 ----- RESID 32 (R): 3.963 -0.545 ----- 0.777 -2.807 ----- RESID 33 (H): 1.896 -0.330 ----- 0.488 -3.119 ----- RESID 34 (G): -3.298 ----- ----- 0.833 ----- ----- RESID 35 (M): 3.638 -0.062 ----- 0.044 -1.261 ----- RESID 36 (F): 5.280 0.141 ----- 0.513 2.442 ----- RESID 37 (L): -0.275 -0.547 ----- 0.558 -0.502 ----- RESID 38 (V): -0.039 0.766 ----- -0.038 -0.806 ----- RESID 39 (R): -0.067 0.952 ----- -0.855 1.463 ----- RESID 40 (D): -0.495 -0.241 ----- -0.918 -0.034 ----- RESID 41 (S): -5.855 -0.174 ----- -0.411 -0.515 ----- RESID 42 (S): 11.083 -0.316 ----- 2.530 0.724 ----- RESID 43 (T): ----- -0.110 ----- 0.051 -0.171 ----- RESID 44 (C): ----- 0.274 ----- -4.921 12.192 ----- RESID 45 (P): ----- -0.052 ----- -0.558 0.669 ----- RESID 46 (G): 1.912 ----- ----- 0.122 ----- ----- RESID 47 (D): -0.804 -0.138 ----- 1.274 -1.471 ----- RESID 48 (Y): 0.997 0.051 ----- 1.111 0.456 ----- RESID 49 (V): -2.876 0.312 ----- -0.584 2.322 ----- RESID 50 (L): -2.030 -0.088 ----- -0.402 1.984 ----- RESID 51 (S): 1.791 0.497 ----- 1.224 1.231 ----- RESID 52 (V): -4.673 0.475 ----- -1.027 2.551 ----- RESID 53 (S): -1.155 -0.794 ----- 0.872 -1.368 ----- RESID 54 (E): 5.217 -0.270 ----- 1.603 -1.782 ----- RESID 55 (N): 7.761 -0.196 ----- 0.170 -0.405 ----- RESID 56 (S): 3.058 0.306 ----- -0.047 -0.188 ----- RESID 57 (R): 3.158 0.499 ----- 0.058 -1.830 ----- RESID 58 (V): -0.714 0.387 ----- 0.891 2.609 ----- RESID 59 (S): 2.585 0.282 ----- -0.682 2.978 ----- RESID 60 (H): -6.336 0.169 ----- 0.259 3.439 ----- RESID 61 (Y): 0.011 -0.100 ----- 0.427 1.794 ----- RESID 62 (I): 0.853 -0.414 ----- 0.483 -0.847 ----- RESID 63 (I): -0.555 0.355 ----- -0.937 1.157 ----- RESID 64 (N): -3.677 -0.211 ----- 1.213 -0.086 ----- RESID 65 (S): 1.801 0.076 ----- -0.528 -0.348 ----- RESID 66 (L): -0.532 0.002 ----- 0.300 0.265 ----- RESID 68 (N): ----- 0.118 ----- -1.220 -1.359 ----- RESID 69 (R): -6.542 -0.455 ----- 0.092 -4.391 ----- RESID 70 (R): 1.060 -0.340 ----- 1.128 -0.458 ----- RESID 71 (F): -0.916 -0.011 ----- 0.958 0.897 ----- RESID 72 (K): 0.683 0.556 ----- -0.459 2.589 ----- RESID 73 (I): -3.538 0.156 ----- -1.237 2.488 ----- RESID 74 (G): -0.689 ----- ----- 2.025 ----- ----- RESID 75 (D): 7.982 0.530 ----- -2.710 1.180 ----- RESID 76 (Q): -1.007 ----- ----- -2.083 2.928 ----- RESID 77 (E): 0.003 ----- ----- -0.544 2.157 ----- RESID 78 (F): -2.838 -0.038 ----- 0.946 3.356 ----- RESID 79 (D): 0.720 0.005 ----- -0.121 0.610 ----- RESID 80 (H): -1.887 -0.085 ----- -0.839 1.115 ----- RESID 81 (L): -0.328 -0.274 ----- -1.141 -0.417 ----- RESID 82 (P): ----- -0.106 ----- 1.979 -0.116 ----- RESID 83 (A): 6.710 -0.118 ----- 1.062 -0.760 ----- RESID 84 (L): 6.127 -0.918 ----- 1.392 1.597 ----- RESID 85 (L): 1.047 -0.508 ----- 0.699 0.054 ----- RESID 86 (E): -2.551 -0.482 ----- 0.812 -0.485 ----- RESID 87 (F): -1.425 0.033 ----- 1.478 0.298 ----- RESID 88 (Y): 1.684 0.757 ----- 3.265 -0.560 ----- RESID 89 (K): -2.073 0.399 ----- 1.365 1.901 ----- RESID 90 (I): 0.498 -0.039 ----- -0.933 0.877 ----- RESID 91 (H): -2.358 0.134 ----- -2.536 -1.121 ----- RESID 92 (Y): 4.344 -0.161 ----- 0.446 3.130 ----- RESID 93 (L): 4.297 -0.460 ----- 1.597 -2.653 ----- RESID 94 (D): 1.258 0.278 ----- 1.837 0.494 ----- RESID 95 (T): -9.829 0.038 ----- -2.812 2.158 ----- RESID 96 (T): 0.578 0.415 ----- 0.970 0.046 ----- RESID 97 (T): 0.611 ----- ----- -0.008 0.298 ----- RESID 98 (L): -3.965 0.251 ----- -1.078 -0.220 ----- RESID 99 (I): 0.293 -0.454 ----- 1.611 0.139 ----- RESID 100 (E): -2.880 ----- ----- -0.179 -1.322 ----- RESID 101 (P): ----- 1.228 ----- -8.668 -0.672 ----- RESID 102 (A): 4.133 0.030 ----- -0.125 0.012 ----- RESID 103 (P): ----- -0.146 ----- -0.708 -0.049 ----- RESID 104 (R): ----- -0.413 ----- 0.350 ----- ----- RESID 106 (P): ----- ----- ----- -5.299 -0.504 ----- RESID 107 (S): 5.571 ----- ----- 5.951 -1.203 ----- RESID 109 (P): ----- ----- ----- 2.143 -3.331 ----- RESID 110 (M): 1.537 ----- ----- -1.608 -1.247 ----- RESID 111 (G): 2.178 ----- ----- -0.018 ----- ----- RESID 112 (S): 0.208 ----- ----- -1.194 -3.292 ----- RESID 114 (S): 4.707 ----- ----- 0.650 -1.733 ----- RESID 115 (A): 1.703 ----- ----- 1.786 -0.850 ----- RESID 120 (T): 0.888 ----- ----- -0.474 0.024 ----- RESID 121 (A): -3.618 ----- ----- -0.305 -0.133 ----- RESID 123 (D): 1.740 ----- ----- 1.235 -2.297 ----- RESID 124 (N): -0.134 ----- ----- -0.408 -0.988 ----- RESID 125 (L): 1.104 ----- ----- -1.093 -0.601 ----- RESID 126 (E): 1.879 ----- ----- -2.039 -0.627 ----- RESID 127 (Y): 2.716 ----- ----- -0.512 1.876 ----- RESID 128 (V): -11.868 ----- ----- -2.818 -0.561 ----- RESID 129 (R): -5.109 ----- ----- -0.872 -0.403 ----- RESID 130 (T): 1.852 ----- ----- -0.455 -0.898 ----- RESID 131 (L): -1.774 ----- ----- -1.340 0.653 ----- RESID 132 (Y): -5.591 ----- ----- -5.518 2.304 ----- RESID 133 (D): 0.004 ----- ----- -1.147 0.555 ----- RESID 134 (F): -2.033 ----- ----- -3.111 -0.937 ----- RESID 137 (N): 1.637 ----- ----- -9.494 ----- ----- RESID 138 (D): 1.565 ----- ----- -1.355 ----- ----- RESID 139 (A): 2.724 ----- ----- 0.507 -1.215 ----- RESID 140 (E): -2.299 ----- ----- -1.358 -2.257 ----- RESID 141 (D): 2.415 ----- ----- 1.780 -0.307 ----- RESID 142 (L): 0.510 ----- ----- -1.729 -1.193 ----- RESID 144 (F): -6.257 ----- ----- 0.210 -0.783 ----- RESID 145 (K): 2.725 ----- ----- -0.892 -1.858 ----- RESID 146 (K): 2.984 ----- ----- 1.464 1.754 ----- RESID 148 (E): 1.788 ----- ----- 2.698 -0.480 ----- RESID 149 (I): -3.457 ----- ----- -1.127 -0.571 ----- RESID 150 (L): 1.404 ----- ----- -0.535 -1.498 ----- RESID 152 (I): -3.638 ----- ----- -1.947 -0.856 ----- RESID 154 (E): 0.295 ----- ----- 0.222 -0.538 ----- RESID 155 (K): -2.411 ----- ----- 0.316 -0.649 ----- RESID 157 (E): ----- ----- ----- -0.300 0.612 ----- RESID 158 (E): -0.994 ----- ----- 0.814 -0.555 ----- RESID 159 (Q): -7.839 ----- ----- -3.042 -0.981 ----- RESID 160 (W): 1.826 ----- ----- 0.829 -0.134 ----- RESID 161 (W): -1.538 ----- ----- -2.155 0.859 ----- RESID 162 (S): -2.820 ----- ----- -1.349 0.581 ----- RESID 163 (A): 2.005 ----- ----- -0.040 3.095 ----- RESID 164 (R): -1.886 ----- ----- -1.150 2.413 ----- RESID 165 (N): 1.542 ----- ----- -1.909 -0.580 ----- RESID 166 (K): -2.089 ----- ----- -0.945 -1.657 ----- RESID 167 (D): 4.900 ----- ----- 1.109 1.286 ----- RESID 168 (G): -0.235 ----- ----- -0.634 ----- ----- RESID 169 (R): 2.831 ----- ----- -0.476 -1.575 ----- RESID 171 (G): -1.516 ----- ----- 1.483 ----- ----- RESID 172 (M): -2.337 ----- ----- -3.380 -2.946 ----- RESID 173 (I): -4.781 ----- ----- -1.425 0.468 ----- RESID 174 (P): ----- ----- ----- 5.183 -1.741 ----- RESID 175 (V): 3.744 ----- ----- -8.018 ----- ----- RESID 177 (Y): 0.195 ----- ----- -0.616 -1.394 ----- RESID 178 (V): -1.098 ----- ----- -0.705 -0.767 ----- RESID 179 (E): -2.590 ----- ----- -1.056 -1.623 ----- RESID 180 (K): 0.489 ----- ----- 0.613 -1.497 ----- RESID 181 (L): 3.324 ----- ----- -1.684 -1.321 ----- RESID 182 (V): 2.877 ----- ----- -1.466 2.065 ----- RESID 183 (R): 3.371 ----- ----- 1.590 -1.330 ----- RESID 185 (S): -4.833 ----- ----- 2.723 5.883 ----- RESID 190 (H): ----- ----- ----- -2.811 4.915 ----- RESID 191 (G): 0.592 ----- ----- -1.059 ----- ----- RESID 192 (N): 2.146 -0.222 ----- 4.004 ----- ----- RESID 193 (R): 3.908 ----- ----- ----- ----- ----- RESID 197 (S): ----- 0.106 ----- -1.855 0.992 ----- RESID 198 (Y): -4.547 -0.014 ----- -0.483 -1.346 ----- RESID 199 (G): -4.051 ----- ----- 0.982 ----- ----- RESID 200 (I): 3.068 ----- ----- -0.254 -1.450 ----- RESID 201 (P): ----- ----- ----- -9.362 -1.887 ----- RESID 202 (E): -1.756 ----- ----- 8.653 0.178 ----- RESID 203 (P): ----- ----- ----- 0.289 0.474 ----- RESID 204 (A): -1.588 -0.379 ----- 1.483 -1.400 ----- RESID 205 (H): -2.765 ----- ----- ----- ----- ----- RESID 209 (Q): -2.486 ----- ----- 7.367 2.385 ----- RESID 210 (P): ----- -0.034 ----- -0.143 ----- ----- RESID 211 (Q): -6.270 0.171 ----- -0.300 1.469 ----- RESID 212 (T): ----- ----- ----- ----- 0.738 ----- RESID 213 (T): -5.684 ----- ----- -1.507 0.352 ----- RESID 214 (T): 1.091 ----- ----- -2.290 0.497 ----- RESID 215 (P): ----- -0.228 ----- 1.167 1.075 ----- RESID 216 (L): 3.224 ----- ----- -1.858 1.080 ----- RESID 217 (P): ----- -0.157 ----- 0.099 0.024 ----- RESID 218 (A): -5.052 -0.027 ----- -0.901 -0.020 ----- RESID 219 (V): -0.610 -0.079 ----- 0.104 1.677 ----- RESID 220 (S): -3.767 -0.219 ----- 0.357 0.631 ----- RESID 221 (G): 0.215 ----- ----- 0.707 ----- ----- RESID 222 (S): -2.770 0.112 ----- -0.378 0.813 ----- RESID 223 (P): ----- -0.023 ----- 0.993 0.567 ----- RESID 224 (G): -1.701 ----- ----- 0.682 ----- ----- RESID 225 (A): -6.067 ----- ----- -1.302 1.233 ----- RESID 226 (A): 2.841 0.311 ----- -0.155 1.374 ----- RESID 227 (I): 6.629 0.039 ----- -0.003 1.476 ----- RESID 228 (T): -0.586 -0.325 ----- -3.163 0.257 ----- RESID 229 (P): ----- 0.182 ----- -1.476 0.083 ----- RESID 230 (L): 4.893 -0.001 ----- 1.437 -1.473 ----- RESID 231 (P): ----- -0.259 ----- 0.105 -0.097 ----- RESID 232 (S): -0.565 -0.178 ----- 1.262 -1.167 ----- RESID 233 (T): 0.920 -0.018 ----- 0.204 -0.430 ----- RESID 234 (Q): -0.531 0.149 ----- -0.449 1.654 ----- RESID 235 (N): -1.485 0.109 ----- -0.504 0.108 ----- RESID 236 (G): 0.865 ----- ----- -0.291 ----- ----- RESID 237 (P): ----- 0.030 ----- 0.586 -0.106 ----- RESID 238 (V): 1.064 0.055 ----- -0.717 1.039 ----- RESID 239 (F): -1.092 0.484 ----- 0.322 2.058 ----- RESID 240 (A): -5.638 -0.089 ----- -0.628 1.111 ----- RESID 241 (K): -2.676 0.031 ----- -0.493 1.363 ----- RESID 242 (A): -0.394 0.105 ----- 1.268 0.338 ----- RESID 243 (I): -1.510 0.622 ----- -2.747 1.181 ----- RESID 244 (Q): 3.638 -0.309 ----- 1.236 0.238 ----- RESID 245 (K): 5.201 -1.376 ----- 1.431 -0.525 ----- RESID 246 (R): 2.327 -0.005 ----- 0.877 0.744 ----- RESID 247 (V): ----- -0.035 ----- 0.326 ----- ----- RESID 248 (P): ----- -0.148 ----- -0.651 3.888 ----- RESID 249 (C): ----- -0.114 ----- -1.918 5.290 ----- RESID 250 (A): ----- 0.150 ----- 1.357 1.223 ----- RESID 251 (Y): -2.484 0.356 ----- -2.211 1.938 ----- RESID 252 (D): 9.781 0.551 ----- -3.011 0.121 ----- RESID 253 (K): 1.481 -0.031 ----- 1.527 1.230 ----- RESID 254 (T): -4.567 0.652 ----- -1.611 2.723 ----- RESID 255 (A): 1.456 -0.008 ----- 1.103 0.780 ----- RESID 256 (L): -1.080 -0.163 ----- 0.418 1.129 ----- RESID 257 (A): 0.694 -0.065 ----- -0.220 -0.242 ----- RESID 258 (L): -6.424 0.181 ----- -0.061 1.895 ----- RESID 259 (E): -1.267 0.077 ----- -1.264 -0.334 ----- RESID 260 (V): 1.533 -1.288 ----- 3.657 0.447 ----- RESID 261 (G): -0.354 ----- ----- -0.042 ----- ----- RESID 262 (D): 0.299 -0.307 ----- 2.510 -0.247 ----- RESID 263 (I): -2.626 0.439 ----- -0.050 -0.651 ----- RESID 264 (V): -0.874 0.328 ----- -1.780 2.515 ----- RESID 265 (K): -1.206 -0.017 ----- 0.312 1.647 ----- RESID 266 (V): 5.271 -0.137 ----- 2.953 -2.613 ----- RESID 267 (T): -1.933 -0.123 ----- 0.372 -0.600 ----- RESID 268 (R): -1.458 -0.325 ----- 2.032 1.134 ----- RESID 269 (M): 3.427 -1.290 ----- -0.421 -2.395 ----- RESID 270 (N): -2.703 -0.398 ----- 0.973 -0.093 ----- RESID 271 (I): 3.833 0.127 ----- -1.047 0.725 ----- RESID 272 (N): ----- -0.098 ----- -0.721 -1.393 ----- RESID 273 (G): 1.245 ----- ----- 0.820 ----- ----- RESID 274 (Q): 1.692 0.175 ----- 0.324 -0.562 ----- RESID 275 (W): -0.039 0.035 ----- 0.679 0.599 ----- RESID 276 (E): -1.669 -0.586 ----- -0.193 2.712 ----- RESID 277 (G): 0.734 ----- ----- 3.037 ----- ----- RESID 278 (E): -2.760 0.837 ----- -0.750 4.323 ----- RESID 279 (V): -2.208 0.113 ----- 0.699 1.227 ----- RESID 280 (N): 0.551 0.125 ----- -1.117 0.163 ----- RESID 281 (G): -3.185 ----- ----- 0.649 ----- ----- RESID 282 (R): 0.360 -0.109 ----- 0.315 -0.949 ----- RESID 283 (K): -1.337 -0.013 ----- -0.043 1.212 ----- RESID 284 (G): ----- ----- ----- 1.392 ----- ----- RESID 285 (L): -2.707 0.256 ----- -0.607 2.342 ----- RESID 286 (F): -4.102 -0.114 ----- 1.435 -0.866 ----- RESID 287 (P): ----- 0.066 ----- -0.161 -0.626 ----- RESID 288 (F): ----- -0.437 ----- -0.602 -2.363 ----- RESID 289 (T): -1.996 -0.461 ----- -1.344 1.501 ----- RESID 290 (H): -1.403 -0.474 ----- 0.373 -0.875 ----- RESID 291 (V): -1.134 0.571 ----- -0.521 0.872 ----- RESID 292 (K): -1.972 0.140 ----- 0.111 0.394 ----- RESID 293 (I): 3.394 0.391 ----- 1.852 1.462 ----- RESID 294 (F): 1.934 -0.050 ----- 0.584 0.496 ----- RESID 295 (D): 1.466 0.259 ----- -0.733 1.078 ----- RESID 296 (P): ----- 0.136 ----- -0.406 -0.180 ----- RESID 297 (Q): 1.584 -0.187 ----- 1.641 1.410 ----- RESID 298 (N): ----- -0.033 ----- -0.643 ----- ----- RESID 299 (P): ----- ----- ----- -0.269 -0.683 ----- RESID 300 (D): 0.119 ----- ----- 0.448 -0.662 ----- RESID 301 (E): -1.446 ----- ----- -2.472 0.657 ----- DATA CS_STAT_INFO N RMS: 3.380 ppm Count: 232 Average Difference: 0.144 +/- 3.384 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 182 Average Difference: 0.008 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.986 ppm Count: 268 Average Difference: 0.124 +/- 1.986 ppm DATA CS_STAT_INFO CB RMS: 1.846 ppm Count: 242 Average Difference: -0.308 +/- 1.824 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.521 4.521 4.805 -0.284 RESID 2 (S): CA 58.326 58.326 58.855 -0.529 RESID 2 (S): CB 64.062 64.062 63.516 0.546 RESID 3 (S): HA 4.465 4.465 4.641 -0.176 RESID 3 (S): CA 58.374 58.374 57.303 1.071 RESID 3 (S): CB 63.920 63.920 65.187 -1.267 RESID 4 (A): N 124.841 124.841 128.283 -3.442 RESID 4 (A): HA 4.547 4.547 4.724 -0.177 RESID 4 (A): CA 52.737 52.737 52.381 0.356 RESID 4 (A): CB 19.741 19.741 17.678 2.063 RESID 5 (R): N 120.288 120.288 122.925 -2.637 RESID 5 (R): HA 4.524 4.524 4.580 -0.056 RESID 5 (R): CA 56.082 56.082 55.517 0.565 RESID 5 (R): CB 30.695 30.695 30.534 0.161 RESID 6 (F): N 115.382 115.382 118.626 -3.244 RESID 6 (F): HA 4.786 4.786 4.843 -0.057 RESID 6 (F): CA 56.640 56.640 55.491 1.149 RESID 6 (F): CB 39.544 39.544 40.981 -1.437 RESID 7 (D): N 121.822 121.822 122.361 -0.539 RESID 7 (D): HA 4.846 4.846 4.706 0.140 RESID 7 (D): CA 52.327 52.327 53.908 -1.581 RESID 7 (D): CB 41.298 41.298 40.302 0.996 RESID 8 (S): HA 3.950 3.950 4.620 -0.670 RESID 8 (S): CA 61.937 61.937 59.101 2.836 RESID 9 (S): N 114.614 114.614 116.857 -2.243 RESID 9 (S): HA 4.529 4.529 4.698 -0.169 RESID 9 (S): CA 59.851 59.851 59.429 0.422 RESID 9 (S): CB 64.246 64.246 64.440 -0.194 RESID 10 (D): N 121.795 121.795 124.431 -2.636 RESID 10 (D): HA 4.730 4.730 4.542 0.188 RESID 10 (D): CA 52.432 52.432 54.853 -2.421 RESID 10 (D): CB 39.607 39.607 41.164 -1.557 RESID 11 (R): N 125.283 125.283 125.345 -0.062 RESID 11 (R): CA 57.384 57.384 57.730 -0.346 RESID 11 (R): CB 29.555 29.555 29.988 -0.432 RESID 12 (S): N 112.165 112.165 112.306 -0.141 RESID 12 (S): HA 4.695 4.695 4.231 0.464 RESID 12 (S): CA 60.785 60.785 58.892 1.893 RESID 12 (S): CB 62.889 62.889 62.932 -0.043 RESID 13 (A): N 122.212 122.212 122.936 -0.724 RESID 13 (A): HA 4.216 4.216 4.504 -0.288 RESID 13 (A): CA 53.562 53.562 53.652 -0.090 RESID 13 (A): CB 19.424 19.424 19.741 -0.317 RESID 14 (W): N 107.511 107.511 112.097 -4.586 RESID 14 (W): HA 4.785 4.785 4.582 0.203 RESID 14 (W): CA 55.212 55.212 55.233 -0.021 RESID 14 (W): CB 32.776 32.776 30.826 1.950 RESID 15 (Y): N 122.295 122.295 123.859 -1.564 RESID 15 (Y): HA 5.436 5.436 4.629 0.807 RESID 15 (Y): CA 56.609 56.609 58.769 -2.160 RESID 15 (Y): CB 36.940 36.940 37.594 -0.654 RESID 16 (M): N 125.885 125.885 127.481 -1.596 RESID 16 (M): HA 4.462 4.462 4.354 0.108 RESID 16 (M): CA 53.449 53.449 52.790 0.659 RESID 16 (M): CB 41.114 41.114 33.602 7.513 RESID 17 (G): N 105.263 105.263 107.927 -2.664 RESID 17 (G): CA 45.803 45.803 45.216 0.587 RESID 18 (P): HA 4.675 4.675 4.505 0.170 RESID 18 (P): CA 63.647 63.647 63.661 -0.014 RESID 18 (P): CB 29.276 29.276 31.141 -1.865 RESID 19 (V): N 125.399 125.399 122.945 2.454 RESID 19 (V): HA 4.011 4.011 4.409 -0.398 RESID 19 (V): CA 62.355 62.355 61.538 0.817 RESID 19 (V): CB 33.468 33.468 33.660 -0.192 RESID 20 (S): N 123.696 123.696 111.179 12.517 RESID 20 (S): HA 4.453 4.453 4.183 0.270 RESID 20 (S): CA 57.631 57.631 59.529 -1.898 RESID 20 (S): CB 65.951 65.951 63.790 2.161 RESID 21 (R): N 122.653 122.653 121.180 1.473 RESID 21 (R): CA 60.111 60.111 60.129 -0.018 RESID 21 (R): CB 30.334 30.334 30.057 0.277 RESID 22 (Q): N 116.833 116.833 117.908 -1.075 RESID 22 (Q): HA 4.008 4.008 4.018 -0.010 RESID 22 (Q): CA 59.095 59.095 58.865 0.230 RESID 22 (Q): CB 29.249 29.249 27.680 1.569 RESID 23 (E): N 122.053 122.053 118.518 3.535 RESID 23 (E): HA 4.037 4.037 4.291 -0.254 RESID 23 (E): CA 59.081 59.081 57.693 1.388 RESID 23 (E): CB 31.896 31.896 30.241 1.655 RESID 24 (A): N 121.674 121.674 122.750 -1.076 RESID 24 (A): HA 3.762 3.762 3.856 -0.094 RESID 24 (A): CA 55.480 55.480 55.632 -0.152 RESID 24 (A): CB 18.163 18.163 18.402 -0.239 RESID 25 (Q): N 116.182 116.182 115.687 0.495 RESID 25 (Q): HA 3.950 3.950 4.081 -0.131 RESID 25 (Q): CA 59.651 59.651 58.708 0.943 RESID 25 (Q): CB 29.308 29.308 28.791 0.517 RESID 26 (T): N 115.450 115.450 114.002 1.448 RESID 26 (T): HA 3.920 3.920 4.087 -0.167 RESID 26 (T): CA 66.335 66.335 65.131 1.204 RESID 26 (T): CB 68.876 68.876 68.400 0.476 RESID 27 (R): N 119.096 119.096 119.510 -0.414 RESID 27 (R): HA 4.047 4.047 4.238 -0.191 RESID 27 (R): CA 58.528 58.528 57.517 1.011 RESID 27 (R): CB 30.184 30.184 30.523 -0.340 RESID 28 (L): N 114.483 114.483 119.107 -4.624 RESID 28 (L): HA 4.325 4.325 4.512 -0.187 RESID 28 (L): CA 55.143 55.143 53.730 1.413 RESID 28 (L): CB 44.902 44.902 42.711 2.191 RESID 29 (Q): N 121.312 121.312 120.535 0.777 RESID 29 (Q): HA 3.856 3.856 4.284 -0.428 RESID 29 (Q): CA 57.691 57.691 55.657 2.034 RESID 29 (Q): CB 27.293 27.293 26.410 0.883 RESID 30 (G): N 116.629 116.629 109.701 6.928 RESID 30 (G): CA 45.491 45.491 45.250 0.241 RESID 31 (Q): N 117.931 117.931 120.193 -2.262 RESID 31 (Q): HA 4.329 4.329 4.161 0.168 RESID 31 (Q): CA 53.910 53.910 56.275 -2.365 RESID 31 (Q): CB 29.574 29.574 28.369 1.205 RESID 32 (R): N 124.158 124.158 120.118 4.040 RESID 32 (R): HA 3.940 3.940 3.821 0.119 RESID 32 (R): CA 56.770 56.770 58.059 -1.289 RESID 32 (R): CB 30.074 30.074 28.968 1.106 RESID 33 (H): N 122.068 122.068 116.023 6.045 RESID 33 (H): HA 4.627 4.627 4.098 0.529 RESID 33 (H): CA 55.858 55.858 56.553 -0.695 RESID 33 (H): CB 28.648 28.648 29.140 -0.492 RESID 34 (G): N 109.357 109.357 106.113 3.244 RESID 34 (G): CA 45.967 45.967 45.148 0.819 RESID 35 (M): N 125.156 125.156 120.719 4.437 RESID 35 (M): HA 5.750 5.750 6.055 -0.305 RESID 35 (M): CA 55.762 55.762 54.941 0.821 RESID 35 (M): CB 32.706 32.706 35.330 -2.624 RESID 36 (F): N 123.311 123.311 116.495 6.816 RESID 36 (F): HA 5.985 5.985 5.745 0.240 RESID 36 (F): CA 55.755 55.755 55.400 0.355 RESID 36 (F): CB 45.197 45.197 42.640 2.557 RESID 37 (L): N 114.733 114.733 115.922 -1.189 RESID 37 (L): HA 4.489 4.489 5.044 -0.555 RESID 37 (L): CA 55.382 55.382 54.462 0.919 RESID 37 (L): CB 44.791 44.791 45.570 -0.779 RESID 38 (V): N 121.122 121.122 122.535 -1.413 RESID 38 (V): HA 5.504 5.504 4.460 1.044 RESID 38 (V): CA 61.316 61.316 61.541 -0.225 RESID 38 (V): CB 33.302 33.302 32.827 0.475 RESID 39 (R): N 123.982 123.982 126.034 -2.052 RESID 39 (R): HA 5.444 5.444 4.541 0.903 RESID 39 (R): CA 52.558 52.558 53.364 -0.806 RESID 39 (R): CB 34.980 34.980 33.308 1.672 RESID 40 (D): N 122.330 122.330 120.352 1.978 RESID 40 (D): HA 4.785 4.785 5.146 -0.361 RESID 40 (D): CA 55.334 55.334 54.001 1.333 RESID 40 (D): CB 40.650 40.650 41.616 -0.966 RESID 41 (S): N 114.352 114.352 117.486 -3.134 RESID 41 (S): HA 4.506 4.506 4.528 -0.022 RESID 41 (S): CA 57.525 57.525 58.266 -0.741 RESID 41 (S): CB 63.706 63.706 64.006 -0.300 RESID 42 (S): N 126.932 126.932 121.689 5.243 RESID 42 (S): HA 4.410 4.410 4.496 -0.086 RESID 42 (S): CA 60.362 60.362 59.470 0.892 RESID 42 (S): CB 63.707 63.707 62.732 0.975 RESID 43 (T): HA 4.097 4.097 4.336 -0.239 RESID 43 (T): CA 64.722 64.722 64.431 0.291 RESID 43 (T): CB 69.439 69.439 69.370 0.069 RESID 44 (C): HA 5.100 5.100 4.830 0.270 RESID 44 (C): CA 51.779 51.779 56.034 -4.255 RESID 44 (C): CB 41.314 41.314 30.805 10.509 RESID 45 (P): HA 4.278 4.278 4.563 -0.285 RESID 45 (P): CA 64.151 64.151 64.059 0.092 RESID 45 (P): CB 31.596 31.596 31.604 -0.008 RESID 46 (G): N 114.458 114.458 105.685 8.773 RESID 46 (G): CA 45.225 45.225 44.134 1.091 RESID 47 (D): N 121.015 121.015 117.603 3.412 RESID 47 (D): HA 5.235 5.235 5.203 0.032 RESID 47 (D): CA 53.591 53.591 52.591 1.000 RESID 47 (D): CB 41.707 41.707 43.831 -2.124 RESID 48 (Y): N 118.644 118.644 115.557 3.087 RESID 48 (Y): HA 5.431 5.431 5.301 0.130 RESID 48 (Y): CA 56.891 56.891 55.668 1.223 RESID 48 (Y): CB 43.274 43.274 42.891 0.383 RESID 49 (V): N 118.255 118.255 120.555 -2.300 RESID 49 (V): HA 4.800 4.800 4.382 0.418 RESID 49 (V): CA 61.439 61.439 61.701 -0.262 RESID 49 (V): CB 35.388 35.388 33.053 2.335 RESID 50 (L): N 129.274 129.274 131.088 -1.814 RESID 50 (L): HA 5.033 5.033 5.004 0.029 RESID 50 (L): CA 53.352 53.352 54.013 -0.661 RESID 50 (L): CB 44.062 44.062 42.221 1.841 RESID 51 (S): N 126.789 126.789 124.070 2.719 RESID 51 (S): HA 5.731 5.731 5.481 0.250 RESID 51 (S): CA 58.834 58.834 57.029 1.806 RESID 51 (S): CB 64.977 64.977 64.038 0.939 RESID 52 (V): N 121.777 121.777 124.694 -2.917 RESID 52 (V): HA 5.066 5.066 4.760 0.306 RESID 52 (V): CA 59.535 59.535 60.299 -0.764 RESID 52 (V): CB 36.834 36.834 35.646 1.188 RESID 53 (S): N 120.543 120.543 118.700 1.843 RESID 53 (S): HA 4.811 4.811 4.750 0.061 RESID 53 (S): CA 57.496 57.496 57.104 0.392 RESID 53 (S): CB 62.623 62.623 63.530 -0.907 RESID 54 (E): N 132.514 132.514 125.293 7.221 RESID 54 (E): HA 4.250 4.250 4.570 -0.320 RESID 54 (E): CA 56.999 56.999 54.050 2.950 RESID 54 (E): CB 32.556 32.556 33.419 -0.863 RESID 55 (N): N 126.517 126.517 117.550 8.967 RESID 55 (N): HA 4.220 4.220 3.954 0.266 RESID 55 (N): CA 54.770 54.770 53.711 1.059 RESID 55 (N): CB 37.314 37.314 36.801 0.513 RESID 56 (S): N 111.183 111.183 114.055 -2.872 RESID 56 (S): HA 4.334 4.334 4.088 0.246 RESID 56 (S): CA 59.966 59.966 60.053 -0.087 RESID 56 (S): CB 62.242 62.242 61.663 0.579 RESID 57 (R): N 121.764 121.764 118.638 3.126 RESID 57 (R): HA 5.167 5.167 4.392 0.775 RESID 57 (R): CA 54.550 54.550 55.022 -0.472 RESID 57 (R): CB 31.886 31.886 31.924 -0.038 RESID 58 (V): N 121.800 121.800 121.484 0.316 RESID 58 (V): HA 4.768 4.768 4.363 0.405 RESID 58 (V): CA 61.818 61.818 62.270 -0.452 RESID 58 (V): CB 34.135 34.135 30.772 3.363 RESID 59 (S): N 124.047 124.047 122.583 1.464 RESID 59 (S): HA 4.462 4.462 4.162 0.300 RESID 59 (S): CA 56.629 56.629 57.719 -1.090 RESID 59 (S): CB 66.218 66.218 63.516 2.702 RESID 60 (H): N 121.224 121.224 125.714 -4.490 RESID 60 (H): HA 4.885 4.885 4.764 0.121 RESID 60 (H): CA 54.900 54.900 54.730 0.170 RESID 60 (H): CB 32.331 32.331 28.655 3.676 RESID 61 (Y): N 124.554 124.554 123.952 0.602 RESID 61 (Y): HA 4.655 4.655 4.665 -0.010 RESID 61 (Y): CA 57.409 57.409 57.057 0.352 RESID 61 (Y): CB 39.785 39.785 37.964 1.821 RESID 62 (I): N 126.012 126.012 124.450 1.562 RESID 62 (I): HA 4.298 4.298 4.675 -0.377 RESID 62 (I): CA 61.908 61.908 61.674 0.234 RESID 62 (I): CB 38.321 38.321 39.385 -1.064 RESID 63 (I): N 128.058 128.058 127.107 0.951 RESID 63 (I): HA 4.788 4.788 4.750 0.038 RESID 63 (I): CA 59.629 59.629 59.938 -0.309 RESID 63 (I): CB 39.747 39.747 40.035 -0.288 RESID 64 (N): N 123.459 123.459 126.722 -3.263 RESID 64 (N): HA 4.857 4.857 4.896 -0.039 RESID 64 (N): CA 53.736 53.736 53.374 0.362 RESID 64 (N): CB 41.531 41.531 39.973 1.558 RESID 65 (S): N 121.157 121.157 118.615 2.542 RESID 65 (S): HA 4.548 4.548 4.325 0.223 RESID 65 (S): CA 58.306 58.306 58.533 -0.227 RESID 65 (S): CB 62.878 62.878 63.130 -0.252 RESID 66 (L): N 127.550 127.550 128.714 -1.164 RESID 66 (L): HA 4.605 4.605 4.606 -0.001 RESID 66 (L): CA 52.888 52.888 52.123 0.765 RESID 66 (L): CB 41.799 41.799 41.809 -0.010 RESID 68 (N): HA 4.386 4.386 4.630 -0.244 RESID 68 (N): CA 53.365 53.365 52.795 0.570 RESID 68 (N): CB 36.778 36.778 38.154 -1.376 RESID 69 (R): N 111.626 111.626 114.744 -3.118 RESID 69 (R): HA 3.876 3.876 3.788 0.088 RESID 69 (R): CA 57.393 57.393 57.242 0.152 RESID 69 (R): CB 26.665 26.665 27.300 -0.635 RESID 70 (R): N 115.924 115.924 116.187 -0.263 RESID 70 (R): HA 4.556 4.556 5.174 -0.618 RESID 70 (R): CA 55.509 55.509 53.732 1.777 RESID 70 (R): CB 31.771 31.771 33.766 -1.995 RESID 71 (F): N 116.464 116.464 117.269 -0.805 RESID 71 (F): HA 5.322 5.322 5.409 -0.087 RESID 71 (F): CA 57.528 57.528 57.130 0.398 RESID 71 (F): CB 44.115 44.115 43.236 0.880 RESID 72 (K): N 123.628 123.628 124.925 -1.297 RESID 72 (K): HA 5.483 5.483 5.069 0.414 RESID 72 (K): CA 54.855 54.855 54.856 -0.001 RESID 72 (K): CB 37.710 37.710 35.519 2.191 RESID 73 (I): N 125.100 125.100 129.802 -4.702 RESID 73 (I): HA 4.955 4.955 4.629 0.326 RESID 73 (I): CA 58.935 58.935 60.234 -1.299 RESID 73 (I): CB 40.965 40.965 38.167 2.798 RESID 74 (G): N 117.261 117.261 118.154 -0.893 RESID 74 (G): CA 47.401 47.401 45.397 2.004 RESID 75 (D): N 125.377 125.377 119.840 5.537 RESID 75 (D): HA 4.713 4.713 4.179 0.534 RESID 75 (D): CA 53.815 53.815 56.718 -2.903 RESID 75 (D): CB 41.288 41.288 40.138 1.150 RESID 76 (Q): N 120.368 120.368 121.606 -1.238 RESID 76 (Q): CA 54.254 54.254 56.234 -1.980 RESID 76 (Q): CB 31.248 31.248 29.144 2.104 RESID 77 (E): N 120.435 120.435 122.460 -2.025 RESID 77 (E): CA 54.203 54.203 56.327 -2.124 RESID 77 (E): CB 33.141 33.141 30.223 2.918 RESID 78 (F): N 118.302 118.302 123.420 -5.118 RESID 78 (F): HA 4.652 4.652 4.716 -0.064 RESID 78 (F): CA 57.160 57.160 56.991 0.169 RESID 78 (F): CB 45.405 45.405 41.832 3.573 RESID 79 (D): N 119.738 119.738 119.541 0.197 RESID 79 (D): HA 4.462 4.462 4.485 -0.023 RESID 79 (D): CA 56.629 56.629 56.174 0.455 RESID 79 (D): CB 41.697 41.697 41.372 0.325 RESID 80 (H): N 108.093 108.093 110.050 -1.957 RESID 80 (H): HA 5.022 5.022 5.112 -0.090 RESID 80 (H): CA 54.223 54.223 55.248 -1.025 RESID 80 (H): CB 32.205 32.205 30.965 1.240 RESID 81 (L): N 120.710 120.710 120.873 -0.163 RESID 81 (L): HA 3.804 3.804 4.035 -0.231 RESID 81 (L): CA 58.709 58.709 60.197 -1.488 RESID 81 (L): CB 39.646 39.646 39.841 -0.195 RESID 82 (P): HA 4.020 4.020 4.132 -0.112 RESID 82 (P): CA 67.025 67.025 65.485 1.540 RESID 82 (P): CB 30.962 30.962 30.925 0.037 RESID 83 (A): N 124.281 124.281 118.943 5.338 RESID 83 (A): HA 4.019 4.019 4.189 -0.170 RESID 83 (A): CA 54.985 54.985 53.761 1.224 RESID 83 (A): CB 18.536 18.536 19.044 -0.508 RESID 84 (L): N 123.070 123.070 116.391 6.679 RESID 84 (L): HA 1.917 1.917 2.968 -1.051 RESID 84 (L): CA 58.261 58.261 56.927 1.334 RESID 84 (L): CB 42.544 42.544 41.136 1.408 RESID 85 (L): N 117.940 117.940 119.287 -1.347 RESID 85 (L): HA 3.463 3.463 3.843 -0.380 RESID 85 (L): CA 57.522 57.522 57.889 -0.367 RESID 85 (L): CB 41.242 41.242 41.104 0.138 RESID 86 (E): N 115.782 115.782 116.745 -0.963 RESID 86 (E): HA 3.540 3.540 4.028 -0.488 RESID 86 (E): CA 58.943 58.943 57.996 0.947 RESID 86 (E): CB 29.561 29.561 29.424 0.137 RESID 87 (F): N 120.966 120.966 119.354 1.612 RESID 87 (F): HA 4.122 4.122 4.362 -0.240 RESID 87 (F): CA 62.090 62.090 59.509 2.581 RESID 87 (F): CB 39.310 39.310 40.485 -1.175 RESID 88 (Y): N 116.579 116.579 119.022 -2.443 RESID 88 (Y): HA 4.933 4.933 4.141 0.792 RESID 88 (Y): CA 61.333 61.333 58.875 2.458 RESID 88 (Y): CB 36.539 36.539 37.505 -0.966 RESID 89 (K): N 117.844 117.844 119.850 -2.006 RESID 89 (K): HA 4.466 4.466 4.146 0.320 RESID 89 (K): CA 59.486 59.486 58.251 1.235 RESID 89 (K): CB 34.523 34.523 32.161 2.362 RESID 90 (I): N 110.972 110.972 110.613 0.359 RESID 90 (I): HA 4.181 4.181 4.019 0.162 RESID 90 (I): CA 60.516 60.516 61.170 -0.654 RESID 90 (I): CB 39.979 39.979 38.152 1.827 RESID 91 (H): N 118.555 118.555 118.745 -0.190 RESID 91 (H): HA 4.357 4.357 4.334 0.023 RESID 91 (H): CA 55.066 55.066 56.597 -1.531 RESID 91 (H): CB 29.756 29.756 31.626 -1.870 RESID 92 (Y): N 118.135 118.135 115.653 2.482 RESID 92 (Y): HA 4.131 4.131 4.327 -0.196 RESID 92 (Y): CA 58.627 58.627 58.233 0.394 RESID 92 (Y): CB 39.481 39.481 35.538 3.943 RESID 93 (L): N 123.572 123.572 123.403 0.169 RESID 93 (L): HA 4.104 4.104 4.438 -0.334 RESID 93 (L): CA 56.381 56.381 54.870 1.511 RESID 93 (L): CB 38.896 38.896 41.297 -2.401 RESID 94 (D): N 118.194 118.194 123.997 -5.803 RESID 94 (D): HA 4.940 4.940 4.338 0.602 RESID 94 (D): CA 56.235 56.235 55.324 0.911 RESID 94 (D): CB 42.078 42.078 40.261 1.817 RESID 95 (T): N 104.844 104.844 111.918 -7.074 RESID 95 (T): HA 4.318 4.318 3.860 0.458 RESID 95 (T): CA 60.756 60.756 65.748 -4.992 RESID 95 (T): CB 71.058 71.058 68.169 2.889 RESID 96 (T): N 116.785 116.785 117.939 -1.154 RESID 96 (T): HA 5.129 5.129 4.706 0.423 RESID 96 (T): CA 60.762 60.762 60.710 0.052 RESID 96 (T): CB 71.425 71.425 70.731 0.694 RESID 97 (T): N 114.324 114.324 117.331 -3.007 RESID 97 (T): CA 60.383 60.383 60.265 0.118 RESID 97 (T): CB 70.415 70.415 69.706 0.709 RESID 98 (L): N 116.669 116.669 122.207 -5.538 RESID 98 (L): HA 4.250 4.250 4.063 0.187 RESID 98 (L): CA 54.914 54.914 55.067 -0.153 RESID 98 (L): CB 41.172 41.172 40.610 0.562 RESID 99 (I): N 122.921 122.921 123.996 -1.075 RESID 99 (I): HA 4.415 4.415 4.146 0.269 RESID 99 (I): CA 62.183 62.183 61.849 0.334 RESID 99 (I): CB 40.252 40.252 38.560 1.692 RESID 100 (E): N 114.120 114.120 116.917 -2.797 RESID 100 (E): CA 52.910 52.910 53.839 -0.929 RESID 100 (E): CB 31.155 31.155 33.156 -2.001 RESID 101 (P): HA 4.952 4.952 3.608 1.344 RESID 101 (P): CA 53.312 53.312 62.489 -9.177 RESID 101 (P): CB 31.598 31.598 31.870 -0.272 RESID 102 (A): N 125.844 125.844 123.458 2.386 RESID 102 (A): HA 4.516 4.516 4.416 0.100 RESID 102 (A): CA 49.852 49.852 49.751 0.101 RESID 102 (A): CB 17.829 17.829 18.494 -0.665 RESID 103 (P): HA 4.283 4.283 4.380 -0.097 RESID 103 (P): CA 62.435 62.435 63.054 -0.619 RESID 103 (P): CB 32.145 32.145 32.005 0.140 RESID 104 (R): HA 4.004 4.004 4.134 -0.130 RESID 104 (R): CA 56.660 56.660 56.053 0.607 RESID 106 (P): CA 57.867 57.867 62.892 -5.025 RESID 106 (P): CB 31.942 31.942 30.284 1.658 RESID 107 (S): N 121.197 121.197 116.871 4.326 RESID 107 (S): CA 61.772 61.772 58.191 3.581 RESID 107 (S): CB 63.234 63.234 62.476 0.758 RESID 109 (P): CA 62.638 62.638 61.951 0.687 RESID 109 (P): CB 30.970 30.970 33.145 -2.175 RESID 110 (M): N 120.729 120.729 122.016 -1.287 RESID 110 (M): CA 55.310 55.310 55.212 0.098 RESID 110 (M): CB 32.202 32.202 33.403 -1.201 RESID 111 (G): N 110.164 110.164 114.128 -3.964 RESID 111 (G): CA 44.951 44.951 44.968 -0.017 RESID 112 (S): N 116.751 116.751 123.875 -7.124 RESID 112 (S): CA 55.948 55.948 57.312 -1.364 RESID 112 (S): CB 62.745 62.745 61.593 1.152 RESID 114 (S): N 119.093 119.093 123.161 -4.068 RESID 114 (S): CA 58.005 58.005 59.057 -1.052 RESID 114 (S): CB 63.169 63.169 64.220 -1.051 RESID 115 (A): N 126.823 126.823 122.404 4.419 RESID 115 (A): CA 51.561 51.561 51.075 0.486 RESID 115 (A): CB 17.714 17.714 19.375 -1.661 RESID 120 (T): N 113.858 113.858 109.251 4.607 RESID 120 (T): CA 61.215 61.215 62.060 -0.845 RESID 120 (T): CB 69.508 69.508 70.539 -1.031 RESID 121 (A): N 125.807 125.807 124.254 1.553 RESID 121 (A): CA 52.281 52.281 52.610 -0.329 RESID 121 (A): CB 18.623 18.623 19.235 -0.612 RESID 123 (D): N 120.411 120.411 123.987 -3.576 RESID 123 (D): CA 54.167 54.167 54.324 -0.157 RESID 123 (D): CB 40.695 40.695 41.931 -1.236 RESID 124 (N): N 118.149 118.149 118.560 -0.411 RESID 124 (N): CA 52.771 52.771 53.071 -0.300 RESID 124 (N): CB 38.304 38.304 39.450 -1.146 RESID 125 (L): N 121.358 121.358 119.710 1.648 RESID 125 (L): CA 54.428 54.428 55.635 -1.207 RESID 125 (L): CB 41.350 41.350 40.416 0.934 RESID 126 (E): N 122.408 122.408 121.126 1.282 RESID 126 (E): CA 54.855 54.855 56.312 -1.457 RESID 126 (E): CB 30.472 30.472 30.923 -0.451 RESID 127 (Y): N 122.790 122.790 120.305 2.485 RESID 127 (Y): CA 56.528 56.528 57.364 -0.836 RESID 127 (Y): CB 40.982 40.982 39.600 1.382 RESID 128 (V): N 112.454 112.454 123.577 -11.123 RESID 128 (V): CA 57.940 57.940 60.150 -2.210 RESID 128 (V): CB 34.935 34.935 35.819 -0.884 RESID 129 (R): N 120.378 120.378 122.517 -2.139 RESID 129 (R): CA 52.534 52.534 53.217 -0.683 RESID 129 (R): CB 32.942 32.942 33.204 -0.262 RESID 130 (T): N 116.642 116.642 112.306 4.336 RESID 130 (T): CA 60.618 60.618 60.767 -0.149 RESID 130 (T): CB 69.170 69.170 70.255 -1.085 RESID 131 (L): N 122.909 122.909 123.505 -0.596 RESID 131 (L): CA 55.122 55.122 55.929 -0.807 RESID 131 (L): CB 43.108 43.108 42.563 0.545 RESID 132 (Y): N 112.904 112.904 118.523 -5.619 RESID 132 (Y): CA 54.230 54.230 58.880 -4.650 RESID 132 (Y): CB 42.672 42.672 39.981 2.691 RESID 133 (D): N 118.068 118.068 120.051 -1.983 RESID 133 (D): CA 54.351 54.351 55.483 -1.132 RESID 133 (D): CB 41.241 41.241 40.136 1.105 RESID 134 (F): N 121.035 121.035 123.875 -2.840 RESID 134 (F): CA 52.552 52.552 55.576 -3.024 RESID 134 (F): CB 41.217 41.217 42.719 -1.502 RESID 137 (N): N 119.181 119.181 116.718 2.463 RESID 137 (N): CA 44.670 44.670 53.940 -9.270 RESID 138 (D): N 120.719 120.719 115.619 5.100 RESID 138 (D): CA 52.992 52.992 55.406 -2.414 RESID 139 (A): N 124.259 124.259 119.868 4.391 RESID 139 (A): CA 54.513 54.513 53.707 0.806 RESID 139 (A): CB 18.045 18.045 18.041 0.004 RESID 140 (E): N 115.408 115.408 115.227 0.181 RESID 140 (E): CA 56.181 56.181 57.075 -0.894 RESID 140 (E): CB 28.619 28.619 31.354 -2.735 RESID 141 (D): N 121.886 121.886 120.730 1.156 RESID 141 (D): CA 54.736 54.736 53.681 1.055 RESID 141 (D): CB 41.305 41.305 44.151 -2.846 RESID 142 (L): N 127.676 127.676 125.440 2.236 RESID 142 (L): CA 50.955 50.955 52.768 -1.813 RESID 142 (L): CB 42.343 42.343 43.669 -1.326 RESID 144 (F): N 114.466 114.466 120.681 -6.215 RESID 144 (F): CA 55.543 55.543 55.073 0.470 RESID 144 (F): CB 40.581 40.581 40.705 -0.124 RESID 145 (K): N 121.343 121.343 118.653 2.690 RESID 145 (K): CA 53.043 53.043 53.437 -0.394 RESID 145 (K): CB 33.804 33.804 36.410 -2.606 RESID 146 (K): N 123.398 123.398 121.578 1.820 RESID 146 (K): CA 57.883 57.883 56.120 1.763 RESID 146 (K): CB 32.008 32.008 29.973 2.035 RESID 148 (E): N 121.385 121.385 119.992 1.393 RESID 148 (E): CA 56.867 56.867 54.711 2.156 RESID 148 (E): CB 31.649 31.649 31.657 -0.008 RESID 149 (I): N 120.191 120.191 122.524 -2.333 RESID 149 (I): CA 58.621 58.621 59.591 -0.970 RESID 149 (I): CB 36.952 36.952 38.009 -1.057 RESID 150 (L): N 126.835 126.835 125.646 1.189 RESID 150 (L): CA 51.967 51.967 52.757 -0.790 RESID 150 (L): CB 44.182 44.182 45.723 -1.541 RESID 152 (I): N 125.048 125.048 129.433 -4.385 RESID 152 (I): CA 58.331 58.331 60.169 -1.838 RESID 152 (I): CB 34.093 34.093 34.812 -0.719 RESID 154 (E): N 117.382 117.382 116.016 1.366 RESID 154 (E): CA 55.289 55.289 55.178 0.111 RESID 154 (E): CB 32.842 32.842 33.815 -0.973 RESID 155 (K): N 121.274 121.274 123.653 -2.379 RESID 155 (K): CA 53.022 53.022 52.629 0.393 RESID 155 (K): CB 32.663 32.663 32.761 -0.098 RESID 157 (E): CA 53.785 53.785 54.108 -0.323 RESID 157 (E): CB 32.685 32.685 31.173 1.512 RESID 158 (E): N 117.530 117.530 119.896 -2.366 RESID 158 (E): CA 59.044 59.044 58.802 0.242 RESID 158 (E): CB 29.706 29.706 30.043 -0.337 RESID 159 (Q): N 110.990 110.990 116.934 -5.944 RESID 159 (Q): CA 54.942 54.942 56.530 -1.588 RESID 159 (Q): CB 28.572 28.572 30.035 -1.463 RESID 160 (W): N 120.001 120.001 119.943 0.058 RESID 160 (W): CA 56.175 56.175 56.369 -0.194 RESID 160 (W): CB 31.796 31.796 31.843 -0.047 RESID 161 (W): N 120.704 120.704 121.888 -1.184 RESID 161 (W): CA 51.889 51.889 54.462 -2.572 RESID 161 (W): CB 32.772 32.772 32.094 0.678 RESID 162 (S): N 115.780 115.780 116.118 -0.338 RESID 162 (S): CA 57.011 57.011 57.453 -0.442 RESID 162 (S): CB 63.948 63.948 63.618 0.330 RESID 163 (A): N 130.675 130.675 128.277 2.398 RESID 163 (A): CA 50.029 50.029 50.076 -0.047 RESID 163 (A): CB 25.500 25.500 22.514 2.986 RESID 164 (R): N 117.594 117.594 118.808 -1.214 RESID 164 (R): CA 52.975 52.975 54.092 -1.117 RESID 164 (R): CB 34.260 34.260 31.739 2.521 RESID 165 (N): N 123.886 123.886 121.635 2.251 RESID 165 (N): CA 50.332 50.332 52.716 -2.384 RESID 165 (N): CB 39.487 39.487 40.462 -0.974 RESID 166 (K): N 118.469 118.469 119.169 -0.700 RESID 166 (K): CA 58.430 58.430 58.363 0.067 RESID 166 (K): CB 30.918 30.918 32.253 -1.335 RESID 167 (D): N 118.177 118.177 116.877 1.300 RESID 167 (D): CA 54.212 54.212 55.456 -1.244 RESID 167 (D): CB 41.178 41.178 41.273 -0.095 RESID 168 (G): N 107.922 107.922 106.678 1.244 RESID 168 (G): CA 44.783 44.783 44.855 -0.072 RESID 169 (R): N 124.284 124.284 118.228 6.056 RESID 169 (R): CA 56.106 56.106 53.741 2.365 RESID 169 (R): CB 29.648 29.648 33.921 -4.273 RESID 171 (G): N 112.491 112.491 113.080 -0.589 RESID 171 (G): CA 45.361 45.361 44.567 0.794 RESID 172 (M): N 117.288 117.288 119.717 -2.429 RESID 172 (M): CA 53.536 53.536 56.815 -3.279 RESID 172 (M): CB 30.838 30.838 34.245 -3.407 RESID 173 (I): N 113.348 113.348 117.296 -3.948 RESID 173 (I): CA 56.284 56.284 58.041 -1.757 RESID 173 (I): CB 40.870 40.870 40.796 0.074 RESID 174 (P): CA 66.290 66.290 60.979 5.311 RESID 174 (P): CB 28.993 28.993 30.640 -1.647 RESID 175 (V): N 127.997 127.997 123.753 4.244 RESID 175 (V): CA 59.356 59.356 67.150 -7.794 RESID 177 (Y): N 115.832 115.832 115.998 -0.166 RESID 177 (Y): CA 56.756 56.756 56.507 0.249 RESID 177 (Y): CB 37.507 37.507 38.878 -1.371 RESID 178 (V): N 111.416 111.416 112.870 -1.454 RESID 178 (V): CA 58.307 58.307 59.529 -1.222 RESID 178 (V): CB 34.602 34.602 34.347 0.255 RESID 179 (E): N 118.608 118.608 120.341 -1.733 RESID 179 (E): CA 53.114 53.114 55.331 -2.217 RESID 179 (E): CB 32.712 32.712 31.463 1.249 RESID 180 (K): N 124.230 124.230 119.732 4.498 RESID 180 (K): CA 57.318 57.318 56.033 1.285 RESID 180 (K): CB 31.675 31.675 32.109 -0.434 RESID 181 (L): N 125.291 125.291 122.548 2.743 RESID 181 (L): CA 54.470 54.470 57.521 -3.051 RESID 181 (L): CB 41.625 41.625 41.527 0.098 RESID 182 (V): N 123.378 123.378 117.371 6.007 RESID 182 (V): CA 61.613 61.613 62.385 -0.772 RESID 182 (V): CB 32.085 32.085 32.175 -0.090 RESID 183 (R): N 125.862 125.862 128.778 -2.916 RESID 183 (R): CA 57.801 57.801 56.996 0.805 RESID 183 (R): CB 30.091 30.091 32.059 -1.968 RESID 185 (S): N 116.511 116.511 121.866 -5.355 RESID 185 (S): CA 58.428 58.428 56.037 2.391 RESID 185 (S): CB 69.737 69.737 63.714 6.023 RESID 190 (H): CA 54.229 54.229 56.519 -2.290 RESID 190 (H): CB 35.112 35.112 31.555 3.557 RESID 191 (G): N 109.535 109.535 112.789 -3.254 RESID 191 (G): CA 45.227 45.227 45.009 0.218 RESID 192 (N): N 118.891 118.891 116.925 1.966 RESID 192 (N): HA 4.312 4.312 4.866 -0.554 RESID 192 (N): CA 57.787 57.787 52.091 5.696 RESID 193 (R): N 120.781 120.781 120.639 0.142 RESID 197 (S): HA 4.382 4.382 4.543 -0.161 RESID 197 (S): CA 58.661 58.661 58.293 0.368 RESID 197 (S): CB 62.966 62.966 63.836 -0.870 RESID 198 (Y): N 121.459 121.459 122.544 -1.085 RESID 198 (Y): HA 4.544 4.544 4.701 -0.157 RESID 198 (Y): CA 58.061 58.061 57.923 0.138 RESID 198 (Y): CB 38.732 38.732 37.422 1.310 RESID 199 (G): N 110.072 110.072 107.903 2.169 RESID 199 (G): CA 45.218 45.218 44.870 0.348 RESID 200 (I): N 121.539 121.539 120.465 1.074 RESID 200 (I): CA 58.102 58.102 60.752 -2.651 RESID 200 (I): CB 37.760 37.760 37.622 0.138 RESID 201 (P): CA 53.893 53.893 62.947 -9.054 RESID 201 (P): CB 29.042 29.042 31.447 -2.405 RESID 202 (E): N 122.461 122.461 124.598 -2.137 RESID 202 (E): CA 62.490 62.490 53.139 9.351 RESID 202 (E): CB 31.170 31.170 30.729 0.441 RESID 203 (P): CA 62.803 62.803 63.090 -0.287 RESID 203 (P): CB 31.220 31.220 31.366 -0.145 RESID 204 (A): N 123.314 123.314 126.832 -3.518 RESID 204 (A): HA 4.182 4.182 4.179 0.003 RESID 204 (A): CA 52.675 52.675 53.001 -0.326 RESID 204 (A): CB 19.451 19.451 19.985 -0.534 RESID 205 (H): N 117.874 117.874 116.897 0.977 RESID 209 (Q): N 119.785 119.785 119.866 -0.081 RESID 209 (Q): CA 61.474 61.474 54.207 7.267 RESID 209 (Q): CB 32.039 32.039 29.317 2.722 RESID 210 (P): HA 4.338 4.338 4.311 0.027 RESID 210 (P): CA 63.538 63.538 65.428 -1.890 RESID 211 (Q): N 119.284 119.284 116.840 2.444 RESID 211 (Q): HA 4.377 4.377 4.380 -0.003 RESID 211 (Q): CA 55.859 55.859 55.701 0.158 RESID 211 (Q): CB 29.577 29.577 28.868 0.709 RESID 212 (T): CB 69.890 69.890 69.093 0.797 RESID 213 (T): N 108.487 108.487 111.554 -3.067 RESID 213 (T): CA 61.236 61.236 64.689 -3.453 RESID 213 (T): CB 69.091 69.091 68.043 1.048 RESID 214 (T): N 119.432 119.432 116.819 2.613 RESID 214 (T): CA 59.425 59.425 62.110 -2.685 RESID 214 (T): CB 69.251 69.251 68.357 0.894 RESID 215 (P): HA 4.361 4.361 4.536 -0.175 RESID 215 (P): CA 63.320 63.320 62.650 0.670 RESID 215 (P): CB 31.918 31.918 32.069 -0.151 RESID 216 (L): N 121.605 121.605 123.693 -2.088 RESID 216 (L): CA 52.203 52.203 57.313 -5.111 RESID 216 (L): CB 42.451 42.451 40.108 2.343 RESID 217 (P): HA 4.398 4.398 4.333 0.065 RESID 217 (P): CA 62.984 62.984 64.268 -1.284 RESID 217 (P): CB 31.968 31.968 31.564 0.404 RESID 218 (A): N 124.044 124.044 120.195 3.849 RESID 218 (A): HA 4.309 4.309 4.397 -0.088 RESID 218 (A): CA 52.379 52.379 51.672 0.707 RESID 218 (A): CB 19.245 19.245 18.374 0.871 RESID 219 (V): N 118.897 118.897 118.128 0.769 RESID 219 (V): HA 4.142 4.142 4.243 -0.101 RESID 219 (V): CA 62.102 62.102 62.281 -0.179 RESID 219 (V): CB 32.923 32.923 33.652 -0.729 RESID 220 (S): N 119.045 119.045 123.038 -3.993 RESID 220 (S): HA 4.435 4.435 4.420 0.015 RESID 220 (S): CA 58.436 58.436 58.630 -0.194 RESID 220 (S): CB 63.938 63.938 63.664 0.274 RESID 221 (G): N 110.998 110.998 111.792 -0.794 RESID 221 (G): CA 45.286 45.286 44.708 0.578 RESID 222 (S): N 115.516 115.516 117.068 -1.552 RESID 222 (S): HA 4.763 4.763 4.367 0.396 RESID 222 (S): CA 56.407 56.407 57.628 -1.221 RESID 222 (S): CB 64.090 64.090 63.462 0.628 RESID 223 (P): HA 4.417 4.417 4.595 -0.178 RESID 223 (P): CA 63.805 63.805 62.425 1.380 RESID 223 (P): CB 32.081 32.081 32.501 -0.419 RESID 224 (G): N 109.177 109.177 108.161 1.016 RESID 224 (G): CA 45.182 45.182 44.678 0.504 RESID 225 (A): N 123.624 123.624 124.945 -1.321 RESID 225 (A): CA 51.878 51.878 52.181 -0.303 RESID 225 (A): CB 19.169 19.169 19.508 -0.339 RESID 226 (A): N 123.209 123.209 120.882 2.327 RESID 226 (A): HA 4.350 4.350 4.048 0.301 RESID 226 (A): CA 52.535 52.535 52.513 0.022 RESID 226 (A): CB 19.171 19.171 18.544 0.627 RESID 227 (I): N 120.082 120.082 118.725 1.357 RESID 227 (I): HA 4.177 4.177 4.188 -0.011 RESID 227 (I): CA 61.018 61.018 63.810 -2.792 RESID 227 (I): CB 38.872 38.872 38.169 0.703 RESID 228 (T): N 117.201 117.201 112.949 4.252 RESID 228 (T): HA 4.187 4.187 4.665 -0.478 RESID 228 (T): CA 57.639 57.639 58.500 -0.861 RESID 228 (T): CB 69.945 69.945 69.835 0.110 RESID 229 (P): HA 4.409 4.409 4.388 0.021 RESID 229 (P): CA 62.815 62.815 63.926 -1.111 RESID 229 (P): CB 32.179 32.179 32.007 0.172 RESID 230 (L): N 123.595 123.595 120.101 3.494 RESID 230 (L): HA 4.595 4.595 4.752 -0.157 RESID 230 (L): CA 53.030 53.030 52.249 0.781 RESID 230 (L): CB 41.725 41.725 44.371 -2.646 RESID 231 (P): HA 4.424 4.424 4.511 -0.087 RESID 231 (P): CA 63.144 63.144 63.059 0.085 RESID 231 (P): CB 32.082 32.082 32.176 -0.094 RESID 232 (S): N 115.140 115.140 119.297 -4.157 RESID 232 (S): HA 4.492 4.492 4.482 0.010 RESID 232 (S): CA 58.152 58.152 58.323 -0.171 RESID 232 (S): CB 64.017 64.017 63.976 0.041 RESID 233 (T): N 115.138 115.138 118.332 -3.194 RESID 233 (T): HA 4.403 4.403 4.602 -0.199 RESID 233 (T): CA 61.889 61.889 61.013 0.876 RESID 233 (T): CB 69.451 69.451 70.854 -1.403 RESID 234 (Q): N 122.022 122.022 118.645 3.377 RESID 234 (Q): HA 4.295 4.295 4.415 -0.120 RESID 234 (Q): CA 56.382 56.382 55.181 1.201 RESID 234 (Q): CB 29.506 29.506 28.732 0.774 RESID 235 (N): N 119.590 119.590 116.753 2.837 RESID 235 (N): HA 4.775 4.775 4.931 -0.156 RESID 235 (N): CA 53.191 53.191 53.298 -0.107 RESID 235 (N): CB 39.307 39.307 40.728 -1.421 RESID 236 (G): N 109.407 109.407 109.354 0.053 RESID 236 (G): CA 44.727 44.727 43.300 1.427 RESID 237 (P): HA 4.398 4.398 3.869 0.529 RESID 237 (P): CA 62.860 62.860 64.375 -1.515 RESID 237 (P): CB 32.417 32.417 31.561 0.856 RESID 238 (V): N 120.579 120.579 116.111 4.468 RESID 238 (V): HA 4.195 4.195 4.343 -0.148 RESID 238 (V): CA 61.173 61.173 60.409 0.764 RESID 238 (V): CB 34.301 34.301 35.137 -0.836 RESID 239 (F): N 123.541 123.541 127.933 -4.392 RESID 239 (F): HA 5.488 5.488 5.024 0.464 RESID 239 (F): CA 57.022 57.022 57.356 -0.334 RESID 239 (F): CB 42.509 42.509 39.816 2.693 RESID 240 (A): N 120.910 120.910 129.424 -8.514 RESID 240 (A): HA 5.246 5.246 4.372 0.874 RESID 240 (A): CA 50.223 50.223 51.023 -0.800 RESID 240 (A): CB 23.672 23.672 22.896 0.776 RESID 241 (K): N 121.243 121.243 121.418 -0.175 RESID 241 (K): HA 5.381 5.381 4.994 0.387 RESID 241 (K): CA 53.648 53.648 54.960 -1.312 RESID 241 (K): CB 35.387 35.387 34.967 0.420 RESID 242 (A): N 126.865 126.865 128.802 -1.937 RESID 242 (A): HA 4.777 4.777 4.711 0.066 RESID 242 (A): CA 52.722 52.722 51.630 1.093 RESID 242 (A): CB 19.246 19.246 19.678 -0.432 RESID 243 (I): N 118.787 118.787 117.456 1.331 RESID 243 (I): HA 4.454 4.454 4.298 0.156 RESID 243 (I): CA 60.613 60.613 61.135 -0.522 RESID 243 (I): CB 39.232 39.232 38.459 0.773 RESID 244 (Q): N 121.635 121.635 120.281 1.354 RESID 244 (Q): HA 4.283 4.283 4.389 -0.106 RESID 244 (Q): CA 54.750 54.750 54.174 0.576 RESID 244 (Q): CB 32.262 32.262 32.733 -0.471 RESID 245 (K): N 124.348 124.348 120.130 4.218 RESID 245 (K): HA 3.962 3.962 5.602 -1.640 RESID 245 (K): CA 56.413 56.413 54.839 1.574 RESID 245 (K): CB 33.822 33.822 34.627 -0.805 RESID 246 (R): N 127.188 127.188 122.194 4.994 RESID 246 (R): HA 4.662 4.662 4.508 0.154 RESID 246 (R): CA 56.006 56.006 56.108 -0.102 RESID 246 (R): CB 32.987 32.987 31.672 1.315 RESID 247 (V): HA 4.518 4.518 4.441 0.077 RESID 247 (V): CA 59.559 59.559 62.989 -3.429 RESID 248 (P): HA 4.329 4.329 4.560 -0.231 RESID 248 (P): CA 62.064 62.064 61.312 0.752 RESID 248 (P): CB 33.002 33.002 32.445 0.557 RESID 249 (C): HA 4.260 4.260 4.250 0.010 RESID 249 (C): CA 55.886 55.886 57.120 -1.234 RESID 249 (C): CB 34.146 34.146 25.014 9.132 RESID 250 (A): HA 3.927 3.927 3.777 0.150 RESID 250 (A): CA 54.881 54.881 54.447 0.435 RESID 250 (A): CB 18.442 18.442 16.723 1.719 RESID 251 (Y): N 110.680 110.680 116.758 -6.078 RESID 251 (Y): HA 4.490 4.490 4.816 -0.326 RESID 251 (Y): CA 56.770 56.770 55.587 1.183 RESID 251 (Y): CB 37.208 37.208 39.166 -1.958 RESID 252 (D): N 121.861 121.861 121.398 0.463 RESID 252 (D): HA 4.760 4.760 4.428 0.332 RESID 252 (D): CA 52.807 52.807 55.188 -2.381 RESID 252 (D): CB 40.449 40.449 41.017 -0.568 RESID 253 (K): N 123.166 123.166 129.785 -6.619 RESID 253 (K): HA 4.265 4.265 4.540 -0.275 RESID 253 (K): CA 57.598 57.598 55.644 1.954 RESID 253 (K): CB 32.102 32.102 32.146 -0.044 RESID 254 (T): N 108.359 108.359 112.913 -4.554 RESID 254 (T): HA 4.514 4.514 3.984 0.530 RESID 254 (T): CA 61.588 61.588 62.937 -1.349 RESID 254 (T): CB 69.820 69.820 66.863 2.957 RESID 255 (A): N 124.773 124.773 123.995 0.778 RESID 255 (A): HA 4.511 4.511 5.149 -0.638 RESID 255 (A): CA 51.921 51.921 50.583 1.338 RESID 255 (A): CB 20.296 20.296 20.821 -0.525 RESID 256 (L): N 124.291 124.291 123.245 1.046 RESID 256 (L): HA 4.328 4.328 4.687 -0.359 RESID 256 (L): CA 54.102 54.102 53.599 0.503 RESID 256 (L): CB 44.665 44.665 44.037 0.628 RESID 257 (A): N 129.605 129.605 131.014 -1.409 RESID 257 (A): HA 4.446 4.446 4.407 0.039 RESID 257 (A): CA 51.731 51.731 52.401 -0.670 RESID 257 (A): CB 19.140 19.140 18.466 0.673 RESID 258 (L): N 119.314 119.314 125.670 -6.356 RESID 258 (L): HA 4.783 4.783 4.691 0.092 RESID 258 (L): CA 53.748 53.748 53.901 -0.152 RESID 258 (L): CB 46.415 46.415 44.195 2.220 RESID 259 (E): N 123.840 123.840 123.320 0.520 RESID 259 (E): HA 4.437 4.437 4.580 -0.143 RESID 259 (E): CA 53.556 53.556 54.052 -0.496 RESID 259 (E): CB 31.199 31.199 32.068 -0.869 RESID 260 (V): N 122.142 122.142 119.841 2.301 RESID 260 (V): HA 2.925 2.925 3.740 -0.815 RESID 260 (V): CA 65.971 65.971 63.616 2.355 RESID 260 (V): CB 30.788 30.788 30.858 -0.070 RESID 261 (G): N 116.007 116.007 117.804 -1.797 RESID 261 (G): CA 44.670 44.670 44.933 -0.263 RESID 262 (D): N 121.962 121.962 119.665 2.297 RESID 262 (D): HA 4.410 4.410 4.961 -0.551 RESID 262 (D): CA 55.989 55.989 52.453 3.536 RESID 262 (D): CB 41.819 41.819 43.516 -1.697 RESID 263 (I): N 121.474 121.474 122.299 -0.825 RESID 263 (I): HA 4.691 4.691 4.262 0.429 RESID 263 (I): CA 60.106 60.106 60.237 -0.131 RESID 263 (I): CB 36.987 36.987 37.808 -0.821 RESID 264 (V): N 128.739 128.739 129.356 -0.617 RESID 264 (V): HA 4.338 4.338 4.199 0.139 RESID 264 (V): CA 60.119 60.119 61.600 -1.481 RESID 264 (V): CB 34.541 34.541 31.976 2.565 RESID 265 (K): N 128.128 128.128 130.002 -1.874 RESID 265 (K): HA 4.343 4.343 4.660 -0.317 RESID 265 (K): CA 55.549 55.549 55.775 -0.226 RESID 265 (K): CB 33.148 33.148 32.440 0.708 RESID 266 (V): N 129.602 129.602 126.280 3.322 RESID 266 (V): HA 4.316 4.316 4.410 -0.094 RESID 266 (V): CA 63.648 63.648 61.301 2.347 RESID 266 (V): CB 31.499 31.499 33.901 -2.402 RESID 267 (T): N 120.014 120.014 122.608 -2.594 RESID 267 (T): HA 4.297 4.297 4.487 -0.190 RESID 267 (T): CA 62.574 62.574 61.445 1.129 RESID 267 (T): CB 68.707 68.707 69.753 -1.046 RESID 268 (R): N 120.869 120.869 122.672 -1.803 RESID 268 (R): HA 4.257 4.257 4.552 -0.295 RESID 268 (R): CA 57.117 57.117 54.984 2.133 RESID 268 (R): CB 33.829 33.829 31.678 2.151 RESID 269 (M): N 125.443 125.443 123.122 2.321 RESID 269 (M): HA 3.196 3.196 4.255 -1.058 RESID 269 (M): CA 53.970 53.970 55.449 -1.479 RESID 269 (M): CB 32.676 32.676 33.419 -0.743 RESID 270 (N): N 119.118 119.118 122.179 -3.061 RESID 270 (N): HA 4.634 4.634 4.869 -0.235 RESID 270 (N): CA 53.644 53.644 52.421 1.223 RESID 270 (N): CB 39.845 39.845 39.512 0.333 RESID 271 (I): N 122.517 122.517 123.750 -1.233 RESID 271 (I): HA 4.108 4.108 3.994 0.114 RESID 271 (I): CA 62.604 62.604 62.850 -0.246 RESID 271 (I): CB 38.198 38.198 38.170 0.028 RESID 272 (N): HA 4.527 4.527 4.594 -0.067 RESID 272 (N): CA 53.225 53.225 54.090 -0.865 RESID 272 (N): CB 37.565 37.565 38.634 -1.069 RESID 273 (G): N 107.075 107.075 107.059 0.016 RESID 273 (G): CA 45.635 45.635 45.061 0.574 RESID 274 (Q): N 120.689 120.689 120.523 0.166 RESID 274 (Q): HA 4.551 4.551 4.451 0.100 RESID 274 (Q): CA 54.556 54.556 55.411 -0.855 RESID 274 (Q): CB 28.572 28.572 29.395 -0.823 RESID 275 (W): N 125.527 125.527 125.052 0.475 RESID 275 (W): HA 4.853 4.853 4.687 0.166 RESID 275 (W): CA 54.454 54.454 54.228 0.226 RESID 275 (W): CB 32.069 32.069 30.713 1.356 RESID 276 (E): N 119.052 119.052 123.073 -4.021 RESID 276 (E): HA 5.190 5.190 5.246 -0.056 RESID 276 (E): CA 54.288 54.288 54.841 -0.553 RESID 276 (E): CB 33.643 33.643 31.302 2.341 RESID 277 (G): N 111.446 111.446 112.472 -1.026 RESID 277 (G): CA 46.723 46.723 43.981 2.742 RESID 278 (E): N 117.774 117.774 122.278 -4.504 RESID 278 (E): HA 5.761 5.761 4.655 1.106 RESID 278 (E): CA 54.131 54.131 55.654 -1.523 RESID 278 (E): CB 34.534 34.534 30.976 3.558 RESID 279 (V): N 123.844 123.844 125.474 -1.630 RESID 279 (V): HA 4.457 4.457 4.342 0.115 RESID 279 (V): CA 61.400 61.400 59.777 1.623 RESID 279 (V): CB 34.674 34.674 30.941 3.733 RESID 280 (N): N 126.059 126.059 127.120 -1.061 RESID 280 (N): HA 4.426 4.426 4.422 0.004 RESID 280 (N): CA 54.415 54.415 54.117 0.298 RESID 280 (N): CB 37.888 37.888 36.982 0.906 RESID 281 (G): N 104.651 104.651 102.492 2.159 RESID 281 (G): CA 45.638 45.638 44.947 0.691 RESID 282 (R): N 122.578 122.578 124.061 -1.483 RESID 282 (R): HA 4.587 4.587 4.583 0.004 RESID 282 (R): CA 55.271 55.271 55.016 0.255 RESID 282 (R): CB 31.757 31.757 31.247 0.510 RESID 283 (K): N 121.650 121.650 124.097 -2.447 RESID 283 (K): HA 5.564 5.564 5.561 0.003 RESID 283 (K): CA 54.693 54.693 54.527 0.166 RESID 283 (K): CB 36.040 36.040 35.724 0.316 RESID 284 (G): CA 46.011 46.011 45.413 0.599 RESID 285 (L): N 119.679 119.679 120.647 -0.968 RESID 285 (L): HA 5.718 5.718 5.714 0.004 RESID 285 (L): CA 53.656 53.656 53.901 -0.245 RESID 285 (L): CB 44.813 44.813 43.829 0.984 RESID 286 (F): N 118.836 118.836 117.857 0.979 RESID 286 (F): HA 4.991 4.991 5.061 -0.070 RESID 286 (F): CA 55.362 55.362 54.862 0.499 RESID 286 (F): CB 38.787 38.787 39.530 -0.743 RESID 287 (P): HA 4.757 4.757 4.522 0.235 RESID 287 (P): CA 61.416 61.416 61.947 -0.531 RESID 287 (P): CB 31.718 31.718 32.283 -0.565 RESID 288 (F): HA 3.384 3.384 3.185 0.199 RESID 288 (F): CA 59.474 59.474 60.203 -0.729 RESID 288 (F): CB 34.987 34.987 36.983 -1.996 RESID 289 (T): N 107.955 107.955 112.190 -4.235 RESID 289 (T): HA 3.589 3.589 4.017 -0.428 RESID 289 (T): CA 62.243 62.243 64.671 -2.428 RESID 289 (T): CB 69.485 69.485 67.840 1.645 RESID 290 (H): N 119.228 119.228 119.370 -0.142 RESID 290 (H): HA 4.196 4.196 4.515 -0.319 RESID 290 (H): CA 57.635 57.635 57.830 -0.195 RESID 290 (H): CB 30.329 30.329 31.035 -0.706 RESID 291 (V): N 110.180 110.180 111.060 -0.880 RESID 291 (V): HA 5.432 5.432 4.903 0.529 RESID 291 (V): CA 58.301 58.301 59.045 -0.744 RESID 291 (V): CB 36.124 36.124 35.616 0.508 RESID 292 (K): N 119.426 119.426 119.655 -0.229 RESID 292 (K): HA 4.857 4.857 4.711 0.146 RESID 292 (K): CA 54.647 54.647 54.560 0.087 RESID 292 (K): CB 36.066 36.066 36.031 0.035 RESID 293 (I): N 128.690 128.690 124.958 3.732 RESID 293 (I): HA 4.509 4.509 4.211 0.298 RESID 293 (I): CA 62.563 62.563 60.474 2.089 RESID 293 (I): CB 38.076 38.076 36.080 1.996 RESID 294 (F): N 126.639 126.639 122.787 3.852 RESID 294 (F): HA 4.898 4.898 4.607 0.291 RESID 294 (F): CA 56.335 56.335 56.453 -0.118 RESID 294 (F): CB 41.872 41.872 39.357 2.515 RESID 295 (D): N 122.972 122.972 117.828 5.144 RESID 295 (D): HA 4.980 4.980 4.402 0.578 RESID 295 (D): CA 51.109 51.109 54.139 -3.030 RESID 295 (D): CB 42.157 42.157 39.365 2.792 RESID 296 (P): HA 4.415 4.415 4.330 0.085 RESID 296 (P): CA 63.547 63.547 64.308 -0.761 RESID 296 (P): CB 32.118 32.118 32.189 -0.071 RESID 297 (Q): N 120.700 120.700 114.124 6.576 RESID 297 (Q): HA 4.274 4.274 4.500 -0.226 RESID 297 (Q): CA 56.427 56.427 55.466 0.961 RESID 297 (Q): CB 29.292 29.292 29.455 -0.163 RESID 298 (N): HA 4.987 4.987 4.982 0.005 RESID 298 (N): CA 50.948 50.948 51.153 -0.205 RESID 299 (P): CA 63.406 63.406 62.510 0.896 RESID 299 (P): CB 31.421 31.421 30.725 0.696 RESID 300 (D): N 119.529 119.529 121.141 -1.612 RESID 300 (D): CA 54.178 54.178 53.594 0.584 RESID 300 (D): CB 40.661 40.661 43.116 -2.455 RESID 301 (E): N 120.443 120.443 123.897 -3.454 RESID 301 (E): CA 56.188 56.188 56.108 0.080 RESID 301 (E): CB 29.507 29.507 29.978 -0.471 N HA C CA CB H RESID 3 (S): ----- -0.176 ----- 1.071 -1.267 ----- RESID 4 (A): -3.442 -0.177 ----- 0.356 2.063 ----- RESID 5 (R): -2.637 -0.056 ----- 0.565 0.161 ----- RESID 6 (F): -3.244 -0.057 ----- 1.149 -1.437 ----- RESID 7 (D): -0.539 0.140 ----- -1.581 0.996 ----- RESID 8 (S): ----- -0.670 ----- 2.836 ----- ----- RESID 9 (S): -2.243 -0.169 ----- 0.422 -0.194 ----- RESID 10 (D): -2.636 0.188 ----- -2.421 -1.557 ----- RESID 11 (R): -0.062 ----- ----- -0.346 -0.432 ----- RESID 12 (S): -0.141 0.464 ----- 1.893 -0.043 ----- RESID 13 (A): -0.724 -0.288 ----- -0.090 -0.317 ----- RESID 14 (W): -4.586 0.203 ----- -0.021 1.950 ----- RESID 15 (Y): -1.564 0.807 ----- -2.160 -0.654 ----- RESID 16 (M): -1.596 0.108 ----- 0.659 7.513 ----- RESID 17 (G): -2.664 ----- ----- 0.587 ----- ----- RESID 18 (P): ----- 0.170 ----- -0.014 -1.865 ----- RESID 19 (V): 2.454 -0.398 ----- 0.817 -0.192 ----- RESID 20 (S): 12.517 0.270 ----- -1.898 2.161 ----- RESID 21 (R): 1.473 ----- ----- -0.018 0.277 ----- RESID 22 (Q): -1.075 -0.010 ----- 0.230 1.569 ----- RESID 23 (E): 3.535 -0.254 ----- 1.388 1.655 ----- RESID 24 (A): -1.076 -0.094 ----- -0.152 -0.239 ----- RESID 25 (Q): 0.495 -0.131 ----- 0.943 0.517 ----- RESID 26 (T): 1.448 -0.167 ----- 1.204 0.476 ----- RESID 27 (R): -0.414 -0.191 ----- 1.011 -0.340 ----- RESID 28 (L): -4.624 -0.187 ----- 1.413 2.191 ----- RESID 29 (Q): 0.777 -0.428 ----- 2.034 0.883 ----- RESID 30 (G): 6.928 ----- ----- 0.241 ----- ----- RESID 31 (Q): -2.262 0.168 ----- -2.365 1.205 ----- RESID 32 (R): 4.040 0.119 ----- -1.289 1.106 ----- RESID 33 (H): 6.045 0.529 ----- -0.695 -0.492 ----- RESID 34 (G): 3.244 ----- ----- 0.819 ----- ----- RESID 35 (M): 4.437 -0.305 ----- 0.821 -2.624 ----- RESID 36 (F): 6.816 0.240 ----- 0.355 2.557 ----- RESID 37 (L): -1.189 -0.555 ----- 0.919 -0.779 ----- RESID 38 (V): -1.413 1.044 ----- -0.225 0.475 ----- RESID 39 (R): -2.052 0.903 ----- -0.806 1.672 ----- RESID 40 (D): 1.978 -0.361 ----- 1.333 -0.966 ----- RESID 41 (S): -3.134 -0.022 ----- -0.741 -0.300 ----- RESID 42 (S): 5.243 -0.086 ----- 0.892 0.975 ----- RESID 43 (T): ----- -0.239 ----- 0.291 0.069 ----- RESID 44 (C): ----- 0.270 ----- -4.255 10.509 ----- RESID 45 (P): ----- -0.285 ----- 0.092 -0.008 ----- RESID 46 (G): 8.773 ----- ----- 1.091 ----- ----- RESID 47 (D): 3.412 0.032 ----- 1.000 -2.124 ----- RESID 48 (Y): 3.087 0.130 ----- 1.223 0.383 ----- RESID 49 (V): -2.300 0.418 ----- -0.262 2.335 ----- RESID 50 (L): -1.814 0.029 ----- -0.661 1.841 ----- RESID 51 (S): 2.719 0.250 ----- 1.806 0.939 ----- RESID 52 (V): -2.917 0.306 ----- -0.764 1.188 ----- RESID 53 (S): 1.843 0.061 ----- 0.392 -0.907 ----- RESID 54 (E): 7.221 -0.320 ----- 2.950 -0.863 ----- RESID 55 (N): 8.967 0.266 ----- 1.059 0.513 ----- RESID 56 (S): -2.872 0.246 ----- -0.087 0.579 ----- RESID 57 (R): 3.126 0.775 ----- -0.472 -0.038 ----- RESID 58 (V): 0.316 0.405 ----- -0.452 3.363 ----- RESID 59 (S): 1.464 0.300 ----- -1.090 2.702 ----- RESID 60 (H): -4.490 0.121 ----- 0.170 3.676 ----- RESID 61 (Y): 0.602 -0.010 ----- 0.352 1.821 ----- RESID 62 (I): 1.562 -0.377 ----- 0.234 -1.064 ----- RESID 63 (I): 0.951 0.038 ----- -0.309 -0.288 ----- RESID 64 (N): -3.263 -0.039 ----- 0.362 1.558 ----- RESID 65 (S): 2.542 0.223 ----- -0.227 -0.252 ----- RESID 66 (L): -1.164 -0.001 ----- 0.765 -0.010 ----- RESID 68 (N): ----- -0.244 ----- 0.570 -1.376 ----- RESID 69 (R): -3.118 0.088 ----- 0.152 -0.635 ----- RESID 70 (R): -0.263 -0.618 ----- 1.777 -1.995 ----- RESID 71 (F): -0.805 -0.087 ----- 0.398 0.880 ----- RESID 72 (K): -1.297 0.414 ----- -0.001 2.191 ----- RESID 73 (I): -4.702 0.326 ----- -1.299 2.798 ----- RESID 74 (G): -0.893 ----- ----- 2.004 ----- ----- RESID 75 (D): 5.537 0.534 ----- -2.903 1.150 ----- RESID 76 (Q): -1.238 ----- ----- -1.980 2.104 ----- RESID 77 (E): -2.025 ----- ----- -2.124 2.918 ----- RESID 78 (F): -5.118 -0.064 ----- 0.169 3.573 ----- RESID 79 (D): 0.197 -0.023 ----- 0.455 0.325 ----- RESID 80 (H): -1.957 -0.090 ----- -1.025 1.240 ----- RESID 81 (L): -0.163 -0.231 ----- -1.488 -0.195 ----- RESID 82 (P): ----- -0.112 ----- 1.540 0.037 ----- RESID 83 (A): 5.338 -0.170 ----- 1.224 -0.508 ----- RESID 84 (L): 6.679 -1.051 ----- 1.334 1.408 ----- RESID 85 (L): -1.347 -0.380 ----- -0.367 0.138 ----- RESID 86 (E): -0.963 -0.488 ----- 0.947 0.137 ----- RESID 87 (F): 1.612 -0.240 ----- 2.581 -1.175 ----- RESID 88 (Y): -2.443 0.792 ----- 2.458 -0.966 ----- RESID 89 (K): -2.006 0.320 ----- 1.235 2.362 ----- RESID 90 (I): 0.359 0.162 ----- -0.654 1.827 ----- RESID 91 (H): -0.190 0.023 ----- -1.531 -1.870 ----- RESID 92 (Y): 2.482 -0.196 ----- 0.394 3.943 ----- RESID 93 (L): 0.169 -0.334 ----- 1.511 -2.401 ----- RESID 94 (D): -5.803 0.602 ----- 0.911 1.817 ----- RESID 95 (T): -7.074 0.458 ----- -4.992 2.889 ----- RESID 96 (T): -1.154 0.423 ----- 0.052 0.694 ----- RESID 97 (T): -3.007 ----- ----- 0.118 0.709 ----- RESID 98 (L): -5.538 0.187 ----- -0.153 0.562 ----- RESID 99 (I): -1.075 0.269 ----- 0.334 1.692 ----- RESID 100 (E): -2.797 ----- ----- -0.929 -2.001 ----- RESID 101 (P): ----- 1.344 ----- -9.177 -0.272 ----- RESID 102 (A): 2.386 0.100 ----- 0.101 -0.665 ----- RESID 103 (P): ----- -0.097 ----- -0.619 0.140 ----- RESID 104 (R): ----- -0.130 ----- 0.607 ----- ----- RESID 106 (P): ----- ----- ----- -5.025 1.658 ----- RESID 107 (S): 4.326 ----- ----- 3.581 0.758 ----- RESID 109 (P): ----- ----- ----- 0.687 -2.175 ----- RESID 110 (M): -1.287 ----- ----- 0.098 -1.201 ----- RESID 111 (G): -3.964 ----- ----- -0.017 ----- ----- RESID 112 (S): -7.124 ----- ----- -1.364 1.152 ----- RESID 114 (S): -4.068 ----- ----- -1.052 -1.051 ----- RESID 115 (A): 4.419 ----- ----- 0.486 -1.661 ----- RESID 120 (T): 4.607 ----- ----- -0.845 -1.031 ----- RESID 121 (A): 1.553 ----- ----- -0.329 -0.612 ----- RESID 123 (D): -3.576 ----- ----- -0.157 -1.236 ----- RESID 124 (N): -0.411 ----- ----- -0.300 -1.146 ----- RESID 125 (L): 1.648 ----- ----- -1.207 0.934 ----- RESID 126 (E): 1.282 ----- ----- -1.457 -0.451 ----- RESID 127 (Y): 2.485 ----- ----- -0.836 1.382 ----- RESID 128 (V): -11.123 ----- ----- -2.210 -0.884 ----- RESID 129 (R): -2.139 ----- ----- -0.683 -0.262 ----- RESID 130 (T): 4.336 ----- ----- -0.149 -1.085 ----- RESID 131 (L): -0.596 ----- ----- -0.807 0.545 ----- RESID 132 (Y): -5.619 ----- ----- -4.650 2.691 ----- RESID 133 (D): -1.983 ----- ----- -1.132 1.105 ----- RESID 134 (F): -2.840 ----- ----- -3.024 -1.502 ----- RESID 137 (N): 2.463 ----- ----- -9.270 ----- ----- RESID 138 (D): 5.100 ----- ----- -2.414 ----- ----- RESID 139 (A): 4.391 ----- ----- 0.806 0.004 ----- RESID 140 (E): 0.181 ----- ----- -0.894 -2.735 ----- RESID 141 (D): 1.156 ----- ----- 1.055 -2.846 ----- RESID 142 (L): 2.236 ----- ----- -1.813 -1.326 ----- RESID 144 (F): -6.215 ----- ----- 0.470 -0.124 ----- RESID 145 (K): 2.690 ----- ----- -0.394 -2.606 ----- RESID 146 (K): 1.820 ----- ----- 1.763 2.035 ----- RESID 148 (E): 1.393 ----- ----- 2.156 -0.008 ----- RESID 149 (I): -2.333 ----- ----- -0.970 -1.057 ----- RESID 150 (L): 1.189 ----- ----- -0.790 -1.541 ----- RESID 152 (I): -4.385 ----- ----- -1.838 -0.719 ----- RESID 154 (E): 1.366 ----- ----- 0.111 -0.973 ----- RESID 155 (K): -2.379 ----- ----- 0.393 -0.098 ----- RESID 157 (E): ----- ----- ----- -0.323 1.512 ----- RESID 158 (E): -2.366 ----- ----- 0.242 -0.337 ----- RESID 159 (Q): -5.944 ----- ----- -1.588 -1.463 ----- RESID 160 (W): 0.058 ----- ----- -0.194 -0.047 ----- RESID 161 (W): -1.184 ----- ----- -2.572 0.678 ----- RESID 162 (S): -0.338 ----- ----- -0.442 0.330 ----- RESID 163 (A): 2.398 ----- ----- -0.047 2.986 ----- RESID 164 (R): -1.214 ----- ----- -1.117 2.521 ----- RESID 165 (N): 2.251 ----- ----- -2.384 -0.974 ----- RESID 166 (K): -0.700 ----- ----- 0.067 -1.335 ----- RESID 167 (D): 1.300 ----- ----- -1.244 -0.095 ----- RESID 168 (G): 1.244 ----- ----- -0.072 ----- ----- RESID 169 (R): 6.056 ----- ----- 2.365 -4.273 ----- RESID 171 (G): -0.589 ----- ----- 0.794 ----- ----- RESID 172 (M): -2.429 ----- ----- -3.279 -3.407 ----- RESID 173 (I): -3.948 ----- ----- -1.757 0.074 ----- RESID 174 (P): ----- ----- ----- 5.311 -1.647 ----- RESID 175 (V): 4.244 ----- ----- -7.794 ----- ----- RESID 177 (Y): -0.166 ----- ----- 0.249 -1.371 ----- RESID 178 (V): -1.454 ----- ----- -1.222 0.255 ----- RESID 179 (E): -1.733 ----- ----- -2.217 1.249 ----- RESID 180 (K): 4.498 ----- ----- 1.285 -0.434 ----- RESID 181 (L): 2.743 ----- ----- -3.051 0.098 ----- RESID 182 (V): 6.007 ----- ----- -0.772 -0.090 ----- RESID 183 (R): -2.916 ----- ----- 0.805 -1.968 ----- RESID 185 (S): -5.355 ----- ----- 2.391 6.023 ----- RESID 190 (H): ----- ----- ----- -2.290 3.557 ----- RESID 191 (G): -3.254 ----- ----- 0.218 ----- ----- RESID 192 (N): 1.966 -0.554 ----- 5.696 ----- ----- RESID 193 (R): 0.142 ----- ----- ----- ----- ----- RESID 197 (S): ----- -0.161 ----- 0.368 -0.870 ----- RESID 198 (Y): -1.085 -0.157 ----- 0.138 1.310 ----- RESID 199 (G): 2.169 ----- ----- 0.348 ----- ----- RESID 200 (I): 1.074 ----- ----- -2.651 0.138 ----- RESID 201 (P): ----- ----- ----- -9.054 -2.405 ----- RESID 202 (E): -2.137 ----- ----- 9.351 0.441 ----- RESID 203 (P): ----- ----- ----- -0.287 -0.145 ----- RESID 204 (A): -3.518 0.003 ----- -0.326 -0.534 ----- RESID 205 (H): 0.977 ----- ----- ----- ----- ----- RESID 209 (Q): -0.081 ----- ----- 7.267 2.722 ----- RESID 210 (P): ----- 0.027 ----- -1.890 ----- ----- RESID 211 (Q): 2.444 -0.003 ----- 0.158 0.709 ----- RESID 212 (T): ----- ----- ----- ----- 0.797 ----- RESID 213 (T): -3.067 ----- ----- -3.453 1.048 ----- RESID 214 (T): 2.613 ----- ----- -2.685 0.894 ----- RESID 215 (P): ----- -0.175 ----- 0.670 -0.151 ----- RESID 216 (L): -2.088 ----- ----- -5.111 2.343 ----- RESID 217 (P): ----- 0.065 ----- -1.284 0.404 ----- RESID 218 (A): 3.849 -0.088 ----- 0.707 0.871 ----- RESID 219 (V): 0.769 -0.101 ----- -0.179 -0.729 ----- RESID 220 (S): -3.993 0.015 ----- -0.194 0.274 ----- RESID 221 (G): -0.794 ----- ----- 0.578 ----- ----- RESID 222 (S): -1.552 0.396 ----- -1.221 0.628 ----- RESID 223 (P): ----- -0.178 ----- 1.380 -0.419 ----- RESID 224 (G): 1.016 ----- ----- 0.504 ----- ----- RESID 225 (A): -1.321 ----- ----- -0.303 -0.339 ----- RESID 226 (A): 2.327 0.301 ----- 0.022 0.627 ----- RESID 227 (I): 1.357 -0.011 ----- -2.792 0.703 ----- RESID 228 (T): 4.252 -0.478 ----- -0.861 0.110 ----- RESID 229 (P): ----- 0.021 ----- -1.111 0.172 ----- RESID 230 (L): 3.494 -0.157 ----- 0.781 -2.646 ----- RESID 231 (P): ----- -0.087 ----- 0.085 -0.094 ----- RESID 232 (S): -4.157 0.010 ----- -0.171 0.041 ----- RESID 233 (T): -3.194 -0.199 ----- 0.876 -1.403 ----- RESID 234 (Q): 3.377 -0.120 ----- 1.201 0.774 ----- RESID 235 (N): 2.837 -0.156 ----- -0.107 -1.421 ----- RESID 236 (G): 0.053 ----- ----- 1.427 ----- ----- RESID 237 (P): ----- 0.529 ----- -1.515 0.856 ----- RESID 238 (V): 4.468 -0.148 ----- 0.764 -0.836 ----- RESID 239 (F): -4.392 0.464 ----- -0.334 2.693 ----- RESID 240 (A): -8.514 0.874 ----- -0.800 0.776 ----- RESID 241 (K): -0.175 0.387 ----- -1.312 0.420 ----- RESID 242 (A): -1.937 0.066 ----- 1.093 -0.432 ----- RESID 243 (I): 1.331 0.156 ----- -0.522 0.773 ----- RESID 244 (Q): 1.354 -0.106 ----- 0.576 -0.471 ----- RESID 245 (K): 4.218 -1.640 ----- 1.574 -0.805 ----- RESID 246 (R): 4.994 0.154 ----- -0.102 1.315 ----- RESID 247 (V): ----- 0.077 ----- -3.429 ----- ----- RESID 248 (P): ----- -0.231 ----- 0.752 0.557 ----- RESID 249 (C): ----- 0.010 ----- -1.234 9.132 ----- RESID 250 (A): ----- 0.150 ----- 0.435 1.719 ----- RESID 251 (Y): -6.078 -0.326 ----- 1.183 -1.958 ----- RESID 252 (D): 0.463 0.332 ----- -2.381 -0.568 ----- RESID 253 (K): -6.619 -0.275 ----- 1.954 -0.044 ----- RESID 254 (T): -4.554 0.530 ----- -1.349 2.957 ----- RESID 255 (A): 0.778 -0.638 ----- 1.338 -0.525 ----- RESID 256 (L): 1.046 -0.359 ----- 0.503 0.628 ----- RESID 257 (A): -1.409 0.039 ----- -0.670 0.673 ----- RESID 258 (L): -6.356 0.092 ----- -0.152 2.220 ----- RESID 259 (E): 0.520 -0.143 ----- -0.496 -0.869 ----- RESID 260 (V): 2.301 -0.815 ----- 2.355 -0.070 ----- RESID 261 (G): -1.797 ----- ----- -0.263 ----- ----- RESID 262 (D): 2.297 -0.551 ----- 3.536 -1.697 ----- RESID 263 (I): -0.825 0.429 ----- -0.131 -0.821 ----- RESID 264 (V): -0.617 0.139 ----- -1.481 2.565 ----- RESID 265 (K): -1.874 -0.317 ----- -0.226 0.708 ----- RESID 266 (V): 3.322 -0.094 ----- 2.347 -2.402 ----- RESID 267 (T): -2.594 -0.190 ----- 1.129 -1.046 ----- RESID 268 (R): -1.803 -0.295 ----- 2.133 2.151 ----- RESID 269 (M): 2.321 -1.058 ----- -1.479 -0.743 ----- RESID 270 (N): -3.061 -0.235 ----- 1.223 0.333 ----- RESID 271 (I): -1.233 0.114 ----- -0.246 0.028 ----- RESID 272 (N): ----- -0.067 ----- -0.865 -1.069 ----- RESID 273 (G): 0.016 ----- ----- 0.574 ----- ----- RESID 274 (Q): 0.166 0.100 ----- -0.855 -0.823 ----- RESID 275 (W): 0.475 0.166 ----- 0.226 1.356 ----- RESID 276 (E): -4.021 -0.056 ----- -0.553 2.341 ----- RESID 277 (G): -1.026 ----- ----- 2.742 ----- ----- RESID 278 (E): -4.504 1.106 ----- -1.523 3.558 ----- RESID 279 (V): -1.630 0.115 ----- 1.623 3.733 ----- RESID 280 (N): -1.061 0.004 ----- 0.298 0.906 ----- RESID 281 (G): 2.159 ----- ----- 0.691 ----- ----- RESID 282 (R): -1.483 0.004 ----- 0.255 0.510 ----- RESID 283 (K): -2.447 0.003 ----- 0.166 0.316 ----- RESID 284 (G): ----- ----- ----- 0.599 ----- ----- RESID 285 (L): -0.968 0.004 ----- -0.245 0.984 ----- RESID 286 (F): 0.979 -0.070 ----- 0.499 -0.743 ----- RESID 287 (P): ----- 0.235 ----- -0.531 -0.565 ----- RESID 288 (F): ----- 0.199 ----- -0.729 -1.996 ----- RESID 289 (T): -4.235 -0.428 ----- -2.428 1.645 ----- RESID 290 (H): -0.142 -0.319 ----- -0.195 -0.706 ----- RESID 291 (V): -0.880 0.529 ----- -0.744 0.508 ----- RESID 292 (K): -0.229 0.146 ----- 0.087 0.035 ----- RESID 293 (I): 3.732 0.298 ----- 2.089 1.996 ----- RESID 294 (F): 3.852 0.291 ----- -0.118 2.515 ----- RESID 295 (D): 5.144 0.578 ----- -3.030 2.792 ----- RESID 296 (P): ----- 0.085 ----- -0.761 -0.071 ----- RESID 297 (Q): 6.576 -0.226 ----- 0.961 -0.163 ----- RESID 298 (N): ----- 0.005 ----- -0.205 ----- ----- RESID 299 (P): ----- ----- ----- 0.896 0.696 ----- RESID 300 (D): -1.612 ----- ----- 0.584 -2.455 ----- RESID 301 (E): -3.454 ----- ----- 0.080 -0.471 ----- DATA CS_STAT_INFO N RMS: 3.381 ppm Count: 232 Average Difference: 0.085 +/- 3.387 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 182 Average Difference: -0.022 +/- 0.387 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.993 ppm Count: 268 Average Difference: 0.168 +/- 1.989 ppm DATA CS_STAT_INFO CB RMS: 1.843 ppm Count: 242 Average Difference: -0.357 +/- 1.812 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.521 4.521 4.569 -0.048 RESID 2 (S): CA 58.326 58.326 58.510 -0.183 RESID 2 (S): CB 64.062 64.062 63.995 0.067 RESID 3 (S): HA 4.465 4.465 4.698 -0.233 RESID 3 (S): CA 58.374 58.374 58.470 -0.096 RESID 3 (S): CB 63.920 63.920 63.910 0.009 RESID 4 (A): N 124.841 124.841 126.742 -1.901 RESID 4 (A): HA 4.547 4.547 4.484 0.063 RESID 4 (A): CA 52.737 52.737 52.468 0.269 RESID 4 (A): CB 19.741 19.741 21.504 -1.763 RESID 5 (R): N 120.288 120.288 123.607 -3.319 RESID 5 (R): HA 4.524 4.524 4.951 -0.427 RESID 5 (R): CA 56.082 56.082 55.495 0.588 RESID 5 (R): CB 30.695 30.695 32.541 -1.846 RESID 6 (F): N 115.382 115.382 117.778 -2.396 RESID 6 (F): HA 4.786 4.786 4.351 0.435 RESID 6 (F): CA 56.640 56.640 59.100 -2.461 RESID 6 (F): CB 39.544 39.544 38.836 0.708 RESID 7 (D): N 121.822 121.822 121.621 0.201 RESID 7 (D): HA 4.846 4.846 4.727 0.119 RESID 7 (D): CA 52.327 52.327 54.581 -2.254 RESID 7 (D): CB 41.298 41.298 41.828 -0.530 RESID 8 (S): HA 3.950 3.950 4.418 -0.468 RESID 8 (S): CA 61.937 61.937 59.545 2.392 RESID 9 (S): N 114.614 114.614 115.923 -1.309 RESID 9 (S): HA 4.529 4.529 4.256 0.273 RESID 9 (S): CA 59.851 59.851 60.602 -0.751 RESID 9 (S): CB 64.246 64.246 62.691 1.555 RESID 10 (D): N 121.795 121.795 124.644 -2.849 RESID 10 (D): HA 4.730 4.730 4.551 0.179 RESID 10 (D): CA 52.432 52.432 54.464 -2.032 RESID 10 (D): CB 39.607 39.607 41.309 -1.702 RESID 11 (R): N 125.283 125.283 127.052 -1.769 RESID 11 (R): CA 57.384 57.384 57.819 -0.435 RESID 11 (R): CB 29.555 29.555 30.017 -0.462 RESID 12 (S): N 112.165 112.165 113.257 -1.092 RESID 12 (S): HA 4.695 4.695 4.165 0.530 RESID 12 (S): CA 60.785 60.785 60.006 0.779 RESID 12 (S): CB 62.889 62.889 62.732 0.157 RESID 13 (A): N 122.212 122.212 124.607 -2.395 RESID 13 (A): HA 4.216 4.216 4.237 -0.021 RESID 13 (A): CA 53.562 53.562 54.365 -0.803 RESID 13 (A): CB 19.424 19.424 19.540 -0.116 RESID 14 (W): N 107.511 107.511 111.845 -4.334 RESID 14 (W): HA 4.785 4.785 4.600 0.185 RESID 14 (W): CA 55.212 55.212 55.168 0.044 RESID 14 (W): CB 32.776 32.776 31.134 1.643 RESID 15 (Y): N 122.295 122.295 123.554 -1.259 RESID 15 (Y): HA 5.436 5.436 4.745 0.691 RESID 15 (Y): CA 56.609 56.609 57.909 -1.300 RESID 15 (Y): CB 36.940 36.940 38.149 -1.209 RESID 16 (M): N 125.885 125.885 126.952 -1.067 RESID 16 (M): HA 4.462 4.462 4.339 0.123 RESID 16 (M): CA 53.449 53.449 52.825 0.624 RESID 16 (M): CB 41.114 41.114 33.660 7.454 RESID 17 (G): N 105.263 105.263 107.538 -2.275 RESID 17 (G): CA 45.803 45.803 45.091 0.712 RESID 18 (P): HA 4.675 4.675 4.727 -0.052 RESID 18 (P): CA 63.647 63.647 63.317 0.330 RESID 18 (P): CB 29.276 29.276 31.008 -1.732 RESID 19 (V): N 125.399 125.399 124.008 1.391 RESID 19 (V): HA 4.011 4.011 4.170 -0.159 RESID 19 (V): CA 62.355 62.355 61.893 0.462 RESID 19 (V): CB 33.468 33.468 33.753 -0.285 RESID 20 (S): N 123.696 123.696 111.501 12.195 RESID 20 (S): HA 4.453 4.453 4.214 0.239 RESID 20 (S): CA 57.631 57.631 59.277 -1.646 RESID 20 (S): CB 65.951 65.951 62.791 3.160 RESID 21 (R): N 122.653 122.653 122.960 -0.307 RESID 21 (R): CA 60.111 60.111 59.497 0.614 RESID 21 (R): CB 30.334 30.334 30.088 0.246 RESID 22 (Q): N 116.833 116.833 116.627 0.206 RESID 22 (Q): HA 4.008 4.008 4.061 -0.053 RESID 22 (Q): CA 59.095 59.095 58.973 0.122 RESID 22 (Q): CB 29.249 29.249 28.221 1.028 RESID 23 (E): N 122.053 122.053 119.466 2.587 RESID 23 (E): HA 4.037 4.037 4.248 -0.211 RESID 23 (E): CA 59.081 59.081 58.029 1.052 RESID 23 (E): CB 31.896 31.896 30.023 1.873 RESID 24 (A): N 121.674 121.674 122.776 -1.102 RESID 24 (A): HA 3.762 3.762 3.912 -0.150 RESID 24 (A): CA 55.480 55.480 55.677 -0.197 RESID 24 (A): CB 18.163 18.163 18.266 -0.103 RESID 25 (Q): N 116.182 116.182 117.058 -0.876 RESID 25 (Q): HA 3.950 3.950 4.121 -0.171 RESID 25 (Q): CA 59.651 59.651 58.752 0.899 RESID 25 (Q): CB 29.308 29.308 28.873 0.435 RESID 26 (T): N 115.450 115.450 112.372 3.078 RESID 26 (T): HA 3.920 3.920 4.138 -0.218 RESID 26 (T): CA 66.335 66.335 63.685 2.650 RESID 26 (T): CB 68.876 68.876 69.010 -0.133 RESID 27 (R): N 119.096 119.096 120.015 -0.919 RESID 27 (R): HA 4.047 4.047 4.154 -0.107 RESID 27 (R): CA 58.528 58.528 57.641 0.887 RESID 27 (R): CB 30.184 30.184 30.574 -0.390 RESID 28 (L): N 114.483 114.483 117.822 -3.339 RESID 28 (L): HA 4.325 4.325 4.438 -0.113 RESID 28 (L): CA 55.143 55.143 54.166 0.977 RESID 28 (L): CB 44.902 44.902 42.004 2.898 RESID 29 (Q): N 121.312 121.312 120.517 0.795 RESID 29 (Q): HA 3.856 3.856 4.169 -0.313 RESID 29 (Q): CA 57.691 57.691 57.046 0.645 RESID 29 (Q): CB 27.293 27.293 28.316 -1.023 RESID 30 (G): N 116.629 116.629 114.530 2.099 RESID 30 (G): CA 45.491 45.491 44.667 0.824 RESID 31 (Q): N 117.931 117.931 117.877 0.054 RESID 31 (Q): HA 4.329 4.329 3.848 0.481 RESID 31 (Q): CA 53.910 53.910 56.398 -2.488 RESID 31 (Q): CB 29.574 29.574 27.399 2.175 RESID 32 (R): N 124.158 124.158 126.146 -1.988 RESID 32 (R): HA 3.940 3.940 4.480 -0.540 RESID 32 (R): CA 56.770 56.770 56.518 0.252 RESID 32 (R): CB 30.074 30.074 30.675 -0.601 RESID 33 (H): N 122.068 122.068 114.718 7.350 RESID 33 (H): HA 4.627 4.627 4.388 0.239 RESID 33 (H): CA 55.858 55.858 56.133 -0.275 RESID 33 (H): CB 28.648 28.648 28.929 -0.281 RESID 34 (G): N 109.357 109.357 108.798 0.559 RESID 34 (G): CA 45.967 45.967 45.311 0.656 RESID 35 (M): N 125.156 125.156 118.817 6.339 RESID 35 (M): HA 5.750 5.750 5.956 -0.206 RESID 35 (M): CA 55.762 55.762 54.366 1.396 RESID 35 (M): CB 32.706 32.706 36.415 -3.709 RESID 36 (F): N 123.311 123.311 116.726 6.585 RESID 36 (F): HA 5.985 5.985 5.873 0.112 RESID 36 (F): CA 55.755 55.755 55.600 0.155 RESID 36 (F): CB 45.197 45.197 42.827 2.370 RESID 37 (L): N 114.733 114.733 116.999 -2.266 RESID 37 (L): HA 4.489 4.489 5.096 -0.607 RESID 37 (L): CA 55.382 55.382 54.385 0.997 RESID 37 (L): CB 44.791 44.791 45.402 -0.611 RESID 38 (V): N 121.122 121.122 123.663 -2.541 RESID 38 (V): HA 5.504 5.504 4.812 0.692 RESID 38 (V): CA 61.316 61.316 62.196 -0.880 RESID 38 (V): CB 33.302 33.302 32.340 0.962 RESID 39 (R): N 123.982 123.982 127.671 -3.689 RESID 39 (R): HA 5.444 5.444 4.661 0.783 RESID 39 (R): CA 52.558 52.558 52.973 -0.415 RESID 39 (R): CB 34.980 34.980 32.408 2.572 RESID 40 (D): N 122.330 122.330 119.552 2.778 RESID 40 (D): HA 4.785 4.785 4.870 -0.085 RESID 40 (D): CA 55.334 55.334 54.496 0.838 RESID 40 (D): CB 40.650 40.650 41.090 -0.440 RESID 41 (S): N 114.352 114.352 117.458 -3.106 RESID 41 (S): HA 4.506 4.506 4.749 -0.243 RESID 41 (S): CA 57.525 57.525 55.991 1.534 RESID 41 (S): CB 63.706 63.706 62.977 0.729 RESID 42 (S): N 126.932 126.932 123.508 3.424 RESID 42 (S): HA 4.410 4.410 4.452 -0.042 RESID 42 (S): CA 60.362 60.362 60.243 0.119 RESID 42 (S): CB 63.707 63.707 62.816 0.891 RESID 43 (T): HA 4.097 4.097 4.344 -0.247 RESID 43 (T): CA 64.722 64.722 62.256 2.466 RESID 43 (T): CB 69.439 69.439 69.706 -0.266 RESID 44 (C): HA 5.100 5.100 4.822 0.278 RESID 44 (C): CA 51.779 51.779 57.381 -5.602 RESID 44 (C): CB 41.314 41.314 30.318 10.996 RESID 45 (P): HA 4.278 4.278 4.365 -0.087 RESID 45 (P): CA 64.151 64.151 64.660 -0.509 RESID 45 (P): CB 31.596 31.596 31.430 0.166 RESID 46 (G): N 114.458 114.458 113.273 1.185 RESID 46 (G): CA 45.225 45.225 44.679 0.546 RESID 47 (D): N 121.015 121.015 123.882 -2.867 RESID 47 (D): HA 5.235 5.235 4.737 0.498 RESID 47 (D): CA 53.591 53.591 56.210 -2.619 RESID 47 (D): CB 41.707 41.707 41.780 -0.073 RESID 48 (Y): N 118.644 118.644 116.980 1.664 RESID 48 (Y): HA 5.431 5.431 5.295 0.136 RESID 48 (Y): CA 56.891 56.891 56.653 0.238 RESID 48 (Y): CB 43.274 43.274 42.986 0.288 RESID 49 (V): N 118.255 118.255 119.566 -1.311 RESID 49 (V): HA 4.800 4.800 4.463 0.337 RESID 49 (V): CA 61.439 61.439 61.993 -0.554 RESID 49 (V): CB 35.388 35.388 33.903 1.486 RESID 50 (L): N 129.274 129.274 131.411 -2.137 RESID 50 (L): HA 5.033 5.033 5.007 0.026 RESID 50 (L): CA 53.352 53.352 53.799 -0.447 RESID 50 (L): CB 44.062 44.062 42.360 1.702 RESID 51 (S): N 126.789 126.789 124.018 2.771 RESID 51 (S): HA 5.731 5.731 4.867 0.864 RESID 51 (S): CA 58.834 58.834 57.220 1.614 RESID 51 (S): CB 64.977 64.977 63.262 1.715 RESID 52 (V): N 121.777 121.777 126.723 -4.946 RESID 52 (V): HA 5.066 5.066 4.979 0.087 RESID 52 (V): CA 59.535 59.535 60.550 -1.015 RESID 52 (V): CB 36.834 36.834 35.147 1.687 RESID 53 (S): N 120.543 120.543 118.969 1.574 RESID 53 (S): HA 4.811 4.811 4.871 -0.060 RESID 53 (S): CA 57.496 57.496 56.503 0.993 RESID 53 (S): CB 62.623 62.623 65.742 -3.119 RESID 54 (E): N 132.514 132.514 123.451 9.063 RESID 54 (E): HA 4.250 4.250 4.225 0.025 RESID 54 (E): CA 56.999 56.999 54.009 2.990 RESID 54 (E): CB 32.556 32.556 34.352 -1.796 RESID 55 (N): N 126.517 126.517 118.209 8.308 RESID 55 (N): HA 4.220 4.220 4.349 -0.129 RESID 55 (N): CA 54.770 54.770 53.949 0.821 RESID 55 (N): CB 37.314 37.314 36.899 0.415 RESID 56 (S): N 111.183 111.183 114.245 -3.062 RESID 56 (S): HA 4.334 4.334 4.291 0.043 RESID 56 (S): CA 59.966 59.966 60.018 -0.052 RESID 56 (S): CB 62.242 62.242 61.843 0.399 RESID 57 (R): N 121.764 121.764 120.599 1.165 RESID 57 (R): HA 5.167 5.167 4.394 0.773 RESID 57 (R): CA 54.550 54.550 55.788 -1.238 RESID 57 (R): CB 31.886 31.886 31.957 -0.071 RESID 58 (V): N 121.800 121.800 121.364 0.436 RESID 58 (V): HA 4.768 4.768 4.373 0.395 RESID 58 (V): CA 61.818 61.818 61.746 0.072 RESID 58 (V): CB 34.135 34.135 30.514 3.621 RESID 59 (S): N 124.047 124.047 123.005 1.042 RESID 59 (S): HA 4.462 4.462 4.547 -0.085 RESID 59 (S): CA 56.629 56.629 57.606 -0.977 RESID 59 (S): CB 66.218 66.218 63.972 2.246 RESID 60 (H): N 121.224 121.224 126.408 -5.184 RESID 60 (H): HA 4.885 4.885 4.832 0.053 RESID 60 (H): CA 54.900 54.900 55.068 -0.168 RESID 60 (H): CB 32.331 32.331 28.884 3.447 RESID 61 (Y): N 124.554 124.554 124.673 -0.119 RESID 61 (Y): HA 4.655 4.655 4.624 0.031 RESID 61 (Y): CA 57.409 57.409 57.543 -0.134 RESID 61 (Y): CB 39.785 39.785 37.912 1.873 RESID 62 (I): N 126.012 126.012 124.087 1.925 RESID 62 (I): HA 4.298 4.298 4.336 -0.038 RESID 62 (I): CA 61.908 61.908 61.888 0.020 RESID 62 (I): CB 38.321 38.321 39.194 -0.873 RESID 63 (I): N 128.058 128.058 127.731 0.327 RESID 63 (I): HA 4.788 4.788 4.680 0.108 RESID 63 (I): CA 59.629 59.629 60.009 -0.380 RESID 63 (I): CB 39.747 39.747 39.617 0.130 RESID 64 (N): N 123.459 123.459 126.772 -3.313 RESID 64 (N): HA 4.857 4.857 5.555 -0.698 RESID 64 (N): CA 53.736 53.736 52.916 0.820 RESID 64 (N): CB 41.531 41.531 40.515 1.016 RESID 65 (S): N 121.157 121.157 117.373 3.784 RESID 65 (S): HA 4.548 4.548 4.607 -0.059 RESID 65 (S): CA 58.306 58.306 58.184 0.122 RESID 65 (S): CB 62.878 62.878 63.225 -0.347 RESID 66 (L): N 127.550 127.550 129.020 -1.470 RESID 66 (L): HA 4.605 4.605 4.714 -0.109 RESID 66 (L): CA 52.888 52.888 52.449 0.439 RESID 66 (L): CB 41.799 41.799 41.663 0.136 RESID 68 (N): HA 4.386 4.386 4.623 -0.237 RESID 68 (N): CA 53.365 53.365 52.339 1.026 RESID 68 (N): CB 36.778 36.778 36.982 -0.204 RESID 69 (R): N 111.626 111.626 115.799 -4.173 RESID 69 (R): HA 3.876 3.876 3.730 0.146 RESID 69 (R): CA 57.393 57.393 57.226 0.167 RESID 69 (R): CB 26.665 26.665 27.655 -0.990 RESID 70 (R): N 115.924 115.924 118.582 -2.658 RESID 70 (R): HA 4.556 4.556 4.660 -0.104 RESID 70 (R): CA 55.509 55.509 54.212 1.297 RESID 70 (R): CB 31.771 31.771 33.539 -1.768 RESID 71 (F): N 116.464 116.464 122.631 -6.167 RESID 71 (F): HA 5.322 5.322 5.631 -0.309 RESID 71 (F): CA 57.528 57.528 55.925 1.603 RESID 71 (F): CB 44.115 44.115 41.180 2.935 RESID 72 (K): N 123.628 123.628 126.507 -2.879 RESID 72 (K): HA 5.483 5.483 4.967 0.516 RESID 72 (K): CA 54.855 54.855 55.024 -0.169 RESID 72 (K): CB 37.710 37.710 34.967 2.743 RESID 73 (I): N 125.100 125.100 129.604 -4.504 RESID 73 (I): HA 4.955 4.955 4.586 0.369 RESID 73 (I): CA 58.935 58.935 60.365 -1.430 RESID 73 (I): CB 40.965 40.965 37.920 3.045 RESID 74 (G): N 117.261 117.261 118.298 -1.037 RESID 74 (G): CA 47.401 47.401 45.312 2.089 RESID 75 (D): N 125.377 125.377 121.406 3.971 RESID 75 (D): HA 4.713 4.713 4.162 0.551 RESID 75 (D): CA 53.815 53.815 56.528 -2.713 RESID 75 (D): CB 41.288 41.288 40.520 0.768 RESID 76 (Q): N 120.368 120.368 121.790 -1.422 RESID 76 (Q): CA 54.254 54.254 55.181 -0.927 RESID 76 (Q): CB 31.248 31.248 29.165 2.083 RESID 77 (E): N 120.435 120.435 122.184 -1.749 RESID 77 (E): CA 54.203 54.203 54.923 -0.720 RESID 77 (E): CB 33.141 33.141 31.083 2.058 RESID 78 (F): N 118.302 118.302 123.310 -5.008 RESID 78 (F): HA 4.652 4.652 4.735 -0.083 RESID 78 (F): CA 57.160 57.160 56.418 0.742 RESID 78 (F): CB 45.405 45.405 41.521 3.884 RESID 79 (D): N 119.738 119.738 118.947 0.791 RESID 79 (D): HA 4.462 4.462 4.332 0.130 RESID 79 (D): CA 56.629 56.629 56.846 -0.217 RESID 79 (D): CB 41.697 41.697 40.709 0.988 RESID 80 (H): N 108.093 108.093 110.340 -2.247 RESID 80 (H): HA 5.022 5.022 5.068 -0.046 RESID 80 (H): CA 54.223 54.223 55.140 -0.917 RESID 80 (H): CB 32.205 32.205 30.978 1.227 RESID 81 (L): N 120.710 120.710 120.916 -0.206 RESID 81 (L): HA 3.804 3.804 4.134 -0.330 RESID 81 (L): CA 58.709 58.709 59.864 -1.155 RESID 81 (L): CB 39.646 39.646 40.115 -0.469 RESID 82 (P): HA 4.020 4.020 4.074 -0.054 RESID 82 (P): CA 67.025 67.025 63.026 3.999 RESID 82 (P): CB 30.962 30.962 30.238 0.724 RESID 83 (A): N 124.281 124.281 120.980 3.301 RESID 83 (A): HA 4.019 4.019 4.476 -0.457 RESID 83 (A): CA 54.985 54.985 52.618 2.367 RESID 83 (A): CB 18.536 18.536 19.808 -1.272 RESID 84 (L): N 123.070 123.070 116.999 6.071 RESID 84 (L): HA 1.917 1.917 2.969 -1.052 RESID 84 (L): CA 58.261 58.261 56.289 1.972 RESID 84 (L): CB 42.544 42.544 41.373 1.171 RESID 85 (L): N 117.940 117.940 120.154 -2.214 RESID 85 (L): HA 3.463 3.463 3.820 -0.357 RESID 85 (L): CA 57.522 57.522 57.742 -0.220 RESID 85 (L): CB 41.242 41.242 41.093 0.149 RESID 86 (E): N 115.782 115.782 114.728 1.054 RESID 86 (E): HA 3.540 3.540 3.698 -0.158 RESID 86 (E): CA 58.943 58.943 57.824 1.119 RESID 86 (E): CB 29.561 29.561 28.828 0.734 RESID 87 (F): N 120.966 120.966 118.456 2.510 RESID 87 (F): HA 4.122 4.122 4.236 -0.114 RESID 87 (F): CA 62.090 62.090 58.668 3.422 RESID 87 (F): CB 39.310 39.310 40.118 -0.808 RESID 88 (Y): N 116.579 116.579 118.846 -2.267 RESID 88 (Y): HA 4.933 4.933 4.010 0.923 RESID 88 (Y): CA 61.333 61.333 59.139 2.193 RESID 88 (Y): CB 36.539 36.539 37.221 -0.682 RESID 89 (K): N 117.844 117.844 119.456 -1.612 RESID 89 (K): HA 4.466 4.466 4.003 0.463 RESID 89 (K): CA 59.486 59.486 58.197 1.289 RESID 89 (K): CB 34.523 34.523 32.235 2.288 RESID 90 (I): N 110.972 110.972 110.687 0.285 RESID 90 (I): HA 4.181 4.181 4.373 -0.192 RESID 90 (I): CA 60.516 60.516 61.042 -0.526 RESID 90 (I): CB 39.979 39.979 38.869 1.110 RESID 91 (H): N 118.555 118.555 119.567 -1.012 RESID 91 (H): HA 4.357 4.357 4.298 0.059 RESID 91 (H): CA 55.066 55.066 57.162 -2.096 RESID 91 (H): CB 29.756 29.756 30.523 -0.767 RESID 92 (Y): N 118.135 118.135 115.865 2.270 RESID 92 (Y): HA 4.131 4.131 4.125 0.006 RESID 92 (Y): CA 58.627 58.627 58.239 0.388 RESID 92 (Y): CB 39.481 39.481 35.463 4.018 RESID 93 (L): N 123.572 123.572 115.609 7.963 RESID 93 (L): HA 4.104 4.104 4.549 -0.445 RESID 93 (L): CA 56.381 56.381 55.077 1.304 RESID 93 (L): CB 38.896 38.896 40.624 -1.728 RESID 94 (D): N 118.194 118.194 118.992 -0.798 RESID 94 (D): HA 4.940 4.940 4.297 0.643 RESID 94 (D): CA 56.235 56.235 56.582 -0.347 RESID 94 (D): CB 42.078 42.078 40.526 1.552 RESID 95 (T): N 104.844 104.844 114.183 -9.339 RESID 95 (T): HA 4.318 4.318 4.350 -0.032 RESID 95 (T): CA 60.756 60.756 64.183 -3.427 RESID 95 (T): CB 71.058 71.058 68.078 2.980 RESID 96 (T): N 116.785 116.785 113.789 2.996 RESID 96 (T): HA 5.129 5.129 4.500 0.629 RESID 96 (T): CA 60.762 60.762 63.098 -2.336 RESID 96 (T): CB 71.425 71.425 71.058 0.367 RESID 97 (T): N 114.324 114.324 112.713 1.611 RESID 97 (T): CA 60.383 60.383 63.505 -3.122 RESID 97 (T): CB 70.415 70.415 67.854 2.561 RESID 98 (L): N 116.669 116.669 122.113 -5.444 RESID 98 (L): HA 4.250 4.250 4.448 -0.198 RESID 98 (L): CA 54.914 54.914 54.216 0.698 RESID 98 (L): CB 41.172 41.172 40.581 0.591 RESID 99 (I): N 122.921 122.921 123.349 -0.428 RESID 99 (I): HA 4.415 4.415 4.011 0.404 RESID 99 (I): CA 62.183 62.183 62.716 -0.533 RESID 99 (I): CB 40.252 40.252 38.282 1.970 RESID 100 (E): N 114.120 114.120 113.800 0.320 RESID 100 (E): CA 52.910 52.910 53.658 -0.748 RESID 100 (E): CB 31.155 31.155 30.674 0.481 RESID 101 (P): HA 4.952 4.952 3.525 1.427 RESID 101 (P): CA 53.312 53.312 61.870 -8.558 RESID 101 (P): CB 31.598 31.598 31.922 -0.324 RESID 102 (A): N 125.844 125.844 124.089 1.755 RESID 102 (A): HA 4.516 4.516 4.310 0.206 RESID 102 (A): CA 49.852 49.852 50.328 -0.476 RESID 102 (A): CB 17.829 17.829 18.227 -0.398 RESID 103 (P): HA 4.283 4.283 4.553 -0.270 RESID 103 (P): CA 62.435 62.435 62.924 -0.489 RESID 103 (P): CB 32.145 32.145 32.523 -0.378 RESID 104 (R): HA 4.004 4.004 4.213 -0.209 RESID 104 (R): CA 56.660 56.660 56.605 0.055 RESID 106 (P): CA 57.867 57.867 64.338 -6.471 RESID 106 (P): CB 31.942 31.942 32.612 -0.670 RESID 107 (S): N 121.197 121.197 115.128 6.069 RESID 107 (S): CA 61.772 61.772 55.951 5.821 RESID 107 (S): CB 63.234 63.234 65.156 -1.922 RESID 109 (P): CA 62.638 62.638 63.297 -0.659 RESID 109 (P): CB 30.970 30.970 31.866 -0.897 RESID 110 (M): N 120.729 120.729 116.948 3.781 RESID 110 (M): CA 55.310 55.310 55.688 -0.378 RESID 110 (M): CB 32.202 32.202 31.811 0.391 RESID 111 (G): N 110.164 110.164 109.009 1.155 RESID 111 (G): CA 44.951 44.951 44.673 0.278 RESID 112 (S): N 116.751 116.751 117.402 -0.651 RESID 112 (S): CA 55.948 55.948 57.563 -1.615 RESID 112 (S): CB 62.745 62.745 65.025 -2.280 RESID 114 (S): N 119.093 119.093 117.424 1.669 RESID 114 (S): CA 58.005 58.005 57.272 0.733 RESID 114 (S): CB 63.169 63.169 62.744 0.425 RESID 115 (A): N 126.823 126.823 126.216 0.607 RESID 115 (A): CA 51.561 51.561 50.829 0.732 RESID 115 (A): CB 17.714 17.714 19.783 -2.069 RESID 120 (T): N 113.858 113.858 114.275 -0.417 RESID 120 (T): CA 61.215 61.215 61.668 -0.453 RESID 120 (T): CB 69.508 69.508 71.748 -2.240 RESID 121 (A): N 125.807 125.807 127.458 -1.651 RESID 121 (A): CA 52.281 52.281 51.234 1.047 RESID 121 (A): CB 18.623 18.623 19.397 -0.774 RESID 123 (D): N 120.411 120.411 126.227 -5.816 RESID 123 (D): CA 54.167 54.167 54.098 0.069 RESID 123 (D): CB 40.695 40.695 42.379 -1.684 RESID 124 (N): N 118.149 118.149 117.510 0.639 RESID 124 (N): CA 52.771 52.771 54.095 -1.324 RESID 124 (N): CB 38.304 38.304 39.318 -1.014 RESID 125 (L): N 121.358 121.358 118.937 2.421 RESID 125 (L): CA 54.428 54.428 54.343 0.085 RESID 125 (L): CB 41.350 41.350 39.693 1.657 RESID 126 (E): N 122.408 122.408 123.542 -1.134 RESID 126 (E): CA 54.855 54.855 56.341 -1.486 RESID 126 (E): CB 30.472 30.472 31.030 -0.558 RESID 127 (Y): N 122.790 122.790 120.224 2.566 RESID 127 (Y): CA 56.528 56.528 57.818 -1.290 RESID 127 (Y): CB 40.982 40.982 39.763 1.219 RESID 128 (V): N 112.454 112.454 124.495 -12.041 RESID 128 (V): CA 57.940 57.940 60.732 -2.792 RESID 128 (V): CB 34.935 34.935 35.581 -0.646 RESID 129 (R): N 120.378 120.378 124.507 -4.129 RESID 129 (R): CA 52.534 52.534 53.656 -1.122 RESID 129 (R): CB 32.942 32.942 32.919 0.023 RESID 130 (T): N 116.642 116.642 112.320 4.322 RESID 130 (T): CA 60.618 60.618 60.710 -0.092 RESID 130 (T): CB 69.170 69.170 70.590 -1.420 RESID 131 (L): N 122.909 122.909 124.503 -1.594 RESID 131 (L): CA 55.122 55.122 56.188 -1.066 RESID 131 (L): CB 43.108 43.108 42.641 0.467 RESID 132 (Y): N 112.904 112.904 118.114 -5.210 RESID 132 (Y): CA 54.230 54.230 59.938 -5.708 RESID 132 (Y): CB 42.672 42.672 39.365 3.307 RESID 133 (D): N 118.068 118.068 119.724 -1.656 RESID 133 (D): CA 54.351 54.351 55.513 -1.162 RESID 133 (D): CB 41.241 41.241 40.017 1.224 RESID 134 (F): N 121.035 121.035 124.130 -3.095 RESID 134 (F): CA 52.552 52.552 55.186 -2.634 RESID 134 (F): CB 41.217 41.217 42.467 -1.250 RESID 137 (N): N 119.181 119.181 117.265 1.916 RESID 137 (N): CA 44.670 44.670 54.502 -9.832 RESID 138 (D): N 120.719 120.719 117.049 3.670 RESID 138 (D): CA 52.992 52.992 52.922 0.070 RESID 139 (A): N 124.259 124.259 124.654 -0.395 RESID 139 (A): CA 54.513 54.513 53.970 0.543 RESID 139 (A): CB 18.045 18.045 19.245 -1.200 RESID 140 (E): N 115.408 115.408 116.448 -1.040 RESID 140 (E): CA 56.181 56.181 56.145 0.036 RESID 140 (E): CB 28.619 28.619 31.035 -2.416 RESID 141 (D): N 121.886 121.886 119.392 2.494 RESID 141 (D): CA 54.736 54.736 53.705 1.032 RESID 141 (D): CB 41.305 41.305 42.598 -1.293 RESID 142 (L): N 127.676 127.676 126.406 1.270 RESID 142 (L): CA 50.955 50.955 52.958 -2.003 RESID 142 (L): CB 42.343 42.343 43.719 -1.376 RESID 144 (F): N 114.466 114.466 121.529 -7.063 RESID 144 (F): CA 55.543 55.543 55.156 0.387 RESID 144 (F): CB 40.581 40.581 40.701 -0.120 RESID 145 (K): N 121.343 121.343 119.001 2.342 RESID 145 (K): CA 53.043 53.043 53.755 -0.712 RESID 145 (K): CB 33.804 33.804 34.571 -0.767 RESID 146 (K): N 123.398 123.398 118.527 4.871 RESID 146 (K): CA 57.883 57.883 56.488 1.395 RESID 146 (K): CB 32.008 32.008 31.922 0.086 RESID 148 (E): N 121.385 121.385 120.955 0.430 RESID 148 (E): CA 56.867 56.867 54.797 2.070 RESID 148 (E): CB 31.649 31.649 31.676 -0.027 RESID 149 (I): N 120.191 120.191 122.365 -2.174 RESID 149 (I): CA 58.621 58.621 59.480 -0.859 RESID 149 (I): CB 36.952 36.952 37.890 -0.938 RESID 150 (L): N 126.835 126.835 124.957 1.878 RESID 150 (L): CA 51.967 51.967 52.734 -0.767 RESID 150 (L): CB 44.182 44.182 45.590 -1.408 RESID 152 (I): N 125.048 125.048 128.036 -2.988 RESID 152 (I): CA 58.331 58.331 60.248 -1.917 RESID 152 (I): CB 34.093 34.093 34.693 -0.600 RESID 154 (E): N 117.382 117.382 118.136 -0.754 RESID 154 (E): CA 55.289 55.289 55.168 0.121 RESID 154 (E): CB 32.842 32.842 33.483 -0.641 RESID 155 (K): N 121.274 121.274 125.158 -3.884 RESID 155 (K): CA 53.022 53.022 52.966 0.056 RESID 155 (K): CB 32.663 32.663 31.824 0.839 RESID 157 (E): CA 53.785 53.785 54.841 -1.056 RESID 157 (E): CB 32.685 32.685 30.939 1.746 RESID 158 (E): N 117.530 117.530 117.656 -0.126 RESID 158 (E): CA 59.044 59.044 58.080 0.964 RESID 158 (E): CB 29.706 29.706 29.805 -0.099 RESID 159 (Q): N 110.990 110.990 115.317 -4.327 RESID 159 (Q): CA 54.942 54.942 55.349 -0.407 RESID 159 (Q): CB 28.572 28.572 29.380 -0.808 RESID 160 (W): N 120.001 120.001 120.268 -0.267 RESID 160 (W): CA 56.175 56.175 56.357 -0.182 RESID 160 (W): CB 31.796 31.796 32.518 -0.722 RESID 161 (W): N 120.704 120.704 122.154 -1.450 RESID 161 (W): CA 51.889 51.889 54.524 -2.635 RESID 161 (W): CB 32.772 32.772 32.201 0.571 RESID 162 (S): N 115.780 115.780 120.251 -4.471 RESID 162 (S): CA 57.011 57.011 57.797 -0.786 RESID 162 (S): CB 63.948 63.948 62.391 1.557 RESID 163 (A): N 130.675 130.675 128.406 2.269 RESID 163 (A): CA 50.029 50.029 50.617 -0.589 RESID 163 (A): CB 25.500 25.500 21.466 4.034 RESID 164 (R): N 117.594 117.594 119.048 -1.454 RESID 164 (R): CA 52.975 52.975 53.598 -0.623 RESID 164 (R): CB 34.260 34.260 31.583 2.677 RESID 165 (N): N 123.886 123.886 122.181 1.705 RESID 165 (N): CA 50.332 50.332 54.464 -4.132 RESID 165 (N): CB 39.487 39.487 39.663 -0.175 RESID 166 (K): N 118.469 118.469 126.595 -8.126 RESID 166 (K): CA 58.430 58.430 58.788 -0.359 RESID 166 (K): CB 30.918 30.918 32.357 -1.439 RESID 167 (D): N 118.177 118.177 116.419 1.758 RESID 167 (D): CA 54.212 54.212 54.072 0.140 RESID 167 (D): CB 41.178 41.178 41.534 -0.356 RESID 168 (G): N 107.922 107.922 108.362 -0.440 RESID 168 (G): CA 44.783 44.783 45.270 -0.487 RESID 169 (R): N 124.284 124.284 119.922 4.362 RESID 169 (R): CA 56.106 56.106 55.144 0.962 RESID 169 (R): CB 29.648 29.648 32.667 -3.019 RESID 171 (G): N 112.491 112.491 112.396 0.095 RESID 171 (G): CA 45.361 45.361 44.016 1.345 RESID 172 (M): N 117.288 117.288 120.439 -3.151 RESID 172 (M): CA 53.536 53.536 55.477 -1.941 RESID 172 (M): CB 30.838 30.838 33.099 -2.261 RESID 173 (I): N 113.348 113.348 119.484 -6.136 RESID 173 (I): CA 56.284 56.284 57.672 -1.388 RESID 173 (I): CB 40.870 40.870 40.455 0.415 RESID 174 (P): CA 66.290 66.290 61.679 4.611 RESID 174 (P): CB 28.993 28.993 31.075 -2.082 RESID 175 (V): N 127.997 127.997 122.626 5.371 RESID 175 (V): CA 59.356 59.356 66.367 -7.011 RESID 177 (Y): N 115.832 115.832 116.735 -0.903 RESID 177 (Y): CA 56.756 56.756 57.232 -0.476 RESID 177 (Y): CB 37.507 37.507 39.280 -1.773 RESID 178 (V): N 111.416 111.416 114.682 -3.266 RESID 178 (V): CA 58.307 58.307 59.326 -1.019 RESID 178 (V): CB 34.602 34.602 33.869 0.733 RESID 179 (E): N 118.608 118.608 120.080 -1.472 RESID 179 (E): CA 53.114 53.114 55.695 -2.581 RESID 179 (E): CB 32.712 32.712 30.129 2.583 RESID 180 (K): N 124.230 124.230 120.393 3.837 RESID 180 (K): CA 57.318 57.318 55.522 1.796 RESID 180 (K): CB 31.675 31.675 32.334 -0.659 RESID 181 (L): N 125.291 125.291 124.518 0.773 RESID 181 (L): CA 54.470 54.470 58.150 -3.680 RESID 181 (L): CB 41.625 41.625 41.895 -0.270 RESID 182 (V): N 123.378 123.378 117.243 6.135 RESID 182 (V): CA 61.613 61.613 65.750 -4.137 RESID 182 (V): CB 32.085 32.085 31.488 0.597 RESID 183 (R): N 125.862 125.862 116.364 9.498 RESID 183 (R): CA 57.801 57.801 56.489 1.312 RESID 183 (R): CB 30.091 30.091 30.425 -0.334 RESID 185 (S): N 116.511 116.511 118.068 -1.557 RESID 185 (S): CA 58.428 58.428 55.499 2.929 RESID 185 (S): CB 69.737 69.737 64.643 5.094 RESID 190 (H): CA 54.229 54.229 55.017 -0.788 RESID 190 (H): CB 35.112 35.112 28.336 6.776 RESID 191 (G): N 109.535 109.535 112.819 -3.284 RESID 191 (G): CA 45.227 45.227 44.803 0.424 RESID 192 (N): N 118.891 118.891 115.754 3.137 RESID 192 (N): HA 4.312 4.312 4.439 -0.127 RESID 192 (N): CA 57.787 57.787 54.258 3.529 RESID 193 (R): N 120.781 120.781 120.833 -0.052 RESID 197 (S): HA 4.382 4.382 4.600 -0.218 RESID 197 (S): CA 58.661 58.661 57.909 0.752 RESID 197 (S): CB 62.966 62.966 63.733 -0.767 RESID 198 (Y): N 121.459 121.459 127.920 -6.461 RESID 198 (Y): HA 4.544 4.544 4.456 0.088 RESID 198 (Y): CA 58.061 58.061 58.806 -0.745 RESID 198 (Y): CB 38.732 38.732 39.413 -0.682 RESID 199 (G): N 110.072 110.072 108.809 1.263 RESID 199 (G): CA 45.218 45.218 45.656 -0.438 RESID 200 (I): N 121.539 121.539 123.892 -2.353 RESID 200 (I): CA 58.102 58.102 57.660 0.442 RESID 200 (I): CB 37.760 37.760 40.024 -2.264 RESID 201 (P): CA 53.893 53.893 62.400 -8.507 RESID 201 (P): CB 29.042 29.042 31.721 -2.679 RESID 202 (E): N 122.461 122.461 124.994 -2.533 RESID 202 (E): CA 62.490 62.490 59.543 2.947 RESID 202 (E): CB 31.170 31.170 27.923 3.247 RESID 203 (P): CA 62.803 62.803 62.323 0.480 RESID 203 (P): CB 31.220 31.220 30.642 0.577 RESID 204 (A): N 123.314 123.314 121.422 1.892 RESID 204 (A): HA 4.182 4.182 4.434 -0.252 RESID 204 (A): CA 52.675 52.675 51.174 1.501 RESID 204 (A): CB 19.451 19.451 18.971 0.480 RESID 205 (H): N 117.874 117.874 118.080 -0.206 RESID 209 (Q): N 119.785 119.785 119.929 -0.144 RESID 209 (Q): CA 61.474 61.474 54.544 6.930 RESID 209 (Q): CB 32.039 32.039 27.858 4.181 RESID 210 (P): HA 4.338 4.338 4.367 -0.029 RESID 210 (P): CA 63.538 63.538 64.253 -0.715 RESID 211 (Q): N 119.284 119.284 115.314 3.970 RESID 211 (Q): HA 4.377 4.377 4.216 0.161 RESID 211 (Q): CA 55.859 55.859 56.760 -0.900 RESID 211 (Q): CB 29.577 29.577 27.349 2.228 RESID 212 (T): CB 69.890 69.890 69.527 0.363 RESID 213 (T): N 108.487 108.487 118.298 -9.811 RESID 213 (T): CA 61.236 61.236 63.327 -2.091 RESID 213 (T): CB 69.091 69.091 69.920 -0.829 RESID 214 (T): N 119.432 119.432 119.140 0.292 RESID 214 (T): CA 59.425 59.425 61.008 -1.583 RESID 214 (T): CB 69.251 69.251 70.186 -0.936 RESID 215 (P): HA 4.361 4.361 4.943 -0.582 RESID 215 (P): CA 63.320 63.320 62.138 1.182 RESID 215 (P): CB 31.918 31.918 32.837 -0.919 RESID 216 (L): N 121.605 121.605 123.080 -1.475 RESID 216 (L): CA 52.203 52.203 58.148 -5.945 RESID 216 (L): CB 42.451 42.451 39.793 2.658 RESID 217 (P): HA 4.398 4.398 4.411 -0.013 RESID 217 (P): CA 62.984 62.984 62.962 0.022 RESID 217 (P): CB 31.968 31.968 31.356 0.612 RESID 218 (A): N 124.044 124.044 123.692 0.352 RESID 218 (A): HA 4.309 4.309 4.564 -0.255 RESID 218 (A): CA 52.379 52.379 51.593 0.786 RESID 218 (A): CB 19.245 19.245 19.909 -0.664 RESID 219 (V): N 118.897 118.897 119.475 -0.578 RESID 219 (V): HA 4.142 4.142 4.204 -0.062 RESID 219 (V): CA 62.102 62.102 61.394 0.708 RESID 219 (V): CB 32.923 32.923 32.594 0.329 RESID 220 (S): N 119.045 119.045 114.618 4.427 RESID 220 (S): HA 4.435 4.435 4.222 0.213 RESID 220 (S): CA 58.436 58.436 58.908 -0.472 RESID 220 (S): CB 63.938 63.938 63.787 0.151 RESID 221 (G): N 110.998 110.998 107.744 3.254 RESID 221 (G): CA 45.286 45.286 44.867 0.419 RESID 222 (S): N 115.516 115.516 115.442 0.074 RESID 222 (S): HA 4.763 4.763 4.367 0.396 RESID 222 (S): CA 56.407 56.407 57.917 -1.510 RESID 222 (S): CB 64.090 64.090 63.717 0.373 RESID 223 (P): HA 4.417 4.417 4.489 -0.072 RESID 223 (P): CA 63.805 63.805 63.178 0.627 RESID 223 (P): CB 32.081 32.081 31.903 0.178 RESID 224 (G): N 109.177 109.177 107.779 1.398 RESID 224 (G): CA 45.182 45.182 44.114 1.068 RESID 225 (A): N 123.624 123.624 125.235 -1.611 RESID 225 (A): CA 51.878 51.878 52.669 -0.791 RESID 225 (A): CB 19.169 19.169 19.039 0.130 RESID 226 (A): N 123.209 123.209 123.408 -0.199 RESID 226 (A): HA 4.350 4.350 4.597 -0.247 RESID 226 (A): CA 52.535 52.535 51.481 1.054 RESID 226 (A): CB 19.171 19.171 18.132 1.039 RESID 227 (I): N 120.082 120.082 123.805 -3.723 RESID 227 (I): HA 4.177 4.177 4.316 -0.139 RESID 227 (I): CA 61.018 61.018 60.583 0.435 RESID 227 (I): CB 38.872 38.872 38.388 0.485 RESID 228 (T): N 117.201 117.201 125.217 -8.016 RESID 228 (T): HA 4.187 4.187 4.428 -0.241 RESID 228 (T): CA 57.639 57.639 61.460 -3.821 RESID 228 (T): CB 69.945 69.945 68.574 1.371 RESID 229 (P): HA 4.409 4.409 4.483 -0.074 RESID 229 (P): CA 62.815 62.815 62.600 0.215 RESID 229 (P): CB 32.179 32.179 30.152 2.027 RESID 230 (L): N 123.595 123.595 123.116 0.479 RESID 230 (L): HA 4.595 4.595 4.393 0.202 RESID 230 (L): CA 53.030 53.030 57.077 -4.047 RESID 230 (L): CB 41.725 41.725 40.370 1.355 RESID 231 (P): HA 4.424 4.424 4.447 -0.023 RESID 231 (P): CA 63.144 63.144 63.727 -0.583 RESID 231 (P): CB 32.082 32.082 31.497 0.585 RESID 232 (S): N 115.140 115.140 115.275 -0.135 RESID 232 (S): HA 4.492 4.492 4.629 -0.137 RESID 232 (S): CA 58.152 58.152 58.992 -0.840 RESID 232 (S): CB 64.017 64.017 62.803 1.214 RESID 233 (T): N 115.138 115.138 116.703 -1.565 RESID 233 (T): HA 4.403 4.403 4.634 -0.231 RESID 233 (T): CA 61.889 61.889 60.914 0.975 RESID 233 (T): CB 69.451 69.451 70.304 -0.853 RESID 234 (Q): N 122.022 122.022 126.591 -4.569 RESID 234 (Q): HA 4.295 4.295 4.473 -0.178 RESID 234 (Q): CA 56.382 56.382 55.713 0.669 RESID 234 (Q): CB 29.506 29.506 27.349 2.157 RESID 235 (N): N 119.590 119.590 120.253 -0.663 RESID 235 (N): HA 4.775 4.775 4.721 0.054 RESID 235 (N): CA 53.191 53.191 52.624 0.567 RESID 235 (N): CB 39.307 39.307 38.902 0.405 RESID 236 (G): N 109.407 109.407 110.339 -0.932 RESID 236 (G): CA 44.727 44.727 44.361 0.366 RESID 237 (P): HA 4.398 4.398 4.105 0.293 RESID 237 (P): CA 62.860 62.860 62.530 0.330 RESID 237 (P): CB 32.417 32.417 32.433 -0.016 RESID 238 (V): N 120.579 120.579 122.299 -1.720 RESID 238 (V): HA 4.195 4.195 3.796 0.399 RESID 238 (V): CA 61.173 61.173 62.422 -1.249 RESID 238 (V): CB 34.301 34.301 32.207 2.094 RESID 239 (F): N 123.541 123.541 125.294 -1.753 RESID 239 (F): HA 5.488 5.488 5.120 0.368 RESID 239 (F): CA 57.022 57.022 56.991 0.031 RESID 239 (F): CB 42.509 42.509 40.101 2.408 RESID 240 (A): N 120.910 120.910 126.412 -5.502 RESID 240 (A): HA 5.246 5.246 5.144 0.102 RESID 240 (A): CA 50.223 50.223 50.178 0.045 RESID 240 (A): CB 23.672 23.672 22.006 1.665 RESID 241 (K): N 121.243 121.243 126.273 -5.030 RESID 241 (K): HA 5.381 5.381 4.912 0.469 RESID 241 (K): CA 53.648 53.648 55.556 -1.907 RESID 241 (K): CB 35.387 35.387 34.441 0.946 RESID 242 (A): N 126.865 126.865 131.950 -5.085 RESID 242 (A): HA 4.777 4.777 4.620 0.157 RESID 242 (A): CA 52.722 52.722 51.405 1.317 RESID 242 (A): CB 19.246 19.246 18.631 0.615 RESID 243 (I): N 118.787 118.787 120.067 -1.280 RESID 243 (I): HA 4.454 4.454 4.187 0.267 RESID 243 (I): CA 60.613 60.613 61.798 -1.185 RESID 243 (I): CB 39.232 39.232 37.791 1.441 RESID 244 (Q): N 121.635 121.635 120.651 0.984 RESID 244 (Q): HA 4.283 4.283 4.493 -0.210 RESID 244 (Q): CA 54.750 54.750 54.707 0.043 RESID 244 (Q): CB 32.262 32.262 31.910 0.352 RESID 245 (K): N 124.348 124.348 122.568 1.780 RESID 245 (K): HA 3.962 3.962 4.378 -0.416 RESID 245 (K): CA 56.413 56.413 56.043 0.370 RESID 245 (K): CB 33.822 33.822 33.195 0.627 RESID 246 (R): N 127.188 127.188 121.081 6.107 RESID 246 (R): HA 4.662 4.662 4.592 0.070 RESID 246 (R): CA 56.006 56.006 55.409 0.597 RESID 246 (R): CB 32.987 32.987 31.694 1.293 RESID 247 (V): HA 4.518 4.518 4.304 0.214 RESID 247 (V): CA 59.559 59.559 59.170 0.389 RESID 248 (P): HA 4.329 4.329 4.380 -0.051 RESID 248 (P): CA 62.064 62.064 62.500 -0.436 RESID 248 (P): CB 33.002 33.002 32.228 0.774 RESID 249 (C): HA 4.260 4.260 4.134 0.126 RESID 249 (C): CA 55.886 55.886 58.631 -2.745 RESID 249 (C): CB 34.146 34.146 28.842 5.304 RESID 250 (A): HA 3.927 3.927 4.027 -0.100 RESID 250 (A): CA 54.881 54.881 54.034 0.847 RESID 250 (A): CB 18.442 18.442 18.456 -0.014 RESID 251 (Y): N 110.680 110.680 115.870 -5.190 RESID 251 (Y): HA 4.490 4.490 4.655 -0.165 RESID 251 (Y): CA 56.770 56.770 55.911 0.859 RESID 251 (Y): CB 37.208 37.208 37.638 -0.430 RESID 252 (D): N 121.861 121.861 119.909 1.952 RESID 252 (D): HA 4.760 4.760 4.190 0.570 RESID 252 (D): CA 52.807 52.807 56.671 -3.864 RESID 252 (D): CB 40.449 40.449 40.271 0.178 RESID 253 (K): N 123.166 123.166 116.115 7.051 RESID 253 (K): HA 4.265 4.265 4.013 0.252 RESID 253 (K): CA 57.598 57.598 57.505 0.093 RESID 253 (K): CB 32.102 32.102 30.444 1.658 RESID 254 (T): N 108.359 108.359 108.343 0.016 RESID 254 (T): HA 4.514 4.514 3.859 0.655 RESID 254 (T): CA 61.588 61.588 63.866 -2.278 RESID 254 (T): CB 69.820 69.820 67.049 2.772 RESID 255 (A): N 124.773 124.773 123.679 1.094 RESID 255 (A): HA 4.511 4.511 4.565 -0.054 RESID 255 (A): CA 51.921 51.921 51.907 0.014 RESID 255 (A): CB 20.296 20.296 19.623 0.673 RESID 256 (L): N 124.291 124.291 126.195 -1.904 RESID 256 (L): HA 4.328 4.328 4.462 -0.134 RESID 256 (L): CA 54.102 54.102 54.100 0.002 RESID 256 (L): CB 44.665 44.665 43.274 1.391 RESID 257 (A): N 129.605 129.605 129.526 0.079 RESID 257 (A): HA 4.446 4.446 4.710 -0.264 RESID 257 (A): CA 51.731 51.731 51.794 -0.063 RESID 257 (A): CB 19.140 19.140 19.061 0.079 RESID 258 (L): N 119.314 119.314 124.423 -5.109 RESID 258 (L): HA 4.783 4.783 4.747 0.036 RESID 258 (L): CA 53.748 53.748 53.513 0.235 RESID 258 (L): CB 46.415 46.415 45.264 1.151 RESID 259 (E): N 123.840 123.840 120.401 3.439 RESID 259 (E): HA 4.437 4.437 4.564 -0.127 RESID 259 (E): CA 53.556 53.556 54.131 -0.575 RESID 259 (E): CB 31.199 31.199 32.635 -1.436 RESID 260 (V): N 122.142 122.142 121.186 0.956 RESID 260 (V): HA 2.925 2.925 4.432 -1.507 RESID 260 (V): CA 65.971 65.971 63.304 2.667 RESID 260 (V): CB 30.788 30.788 31.183 -0.395 RESID 261 (G): N 116.007 116.007 117.254 -1.247 RESID 261 (G): CA 44.670 44.670 44.682 -0.012 RESID 262 (D): N 121.962 121.962 120.142 1.820 RESID 262 (D): HA 4.410 4.410 5.053 -0.643 RESID 262 (D): CA 55.989 55.989 51.660 4.330 RESID 262 (D): CB 41.819 41.819 43.084 -1.265 RESID 263 (I): N 121.474 121.474 122.007 -0.533 RESID 263 (I): HA 4.691 4.691 4.585 0.106 RESID 263 (I): CA 60.106 60.106 59.441 0.665 RESID 263 (I): CB 36.987 36.987 38.358 -1.371 RESID 264 (V): N 128.739 128.739 129.031 -0.292 RESID 264 (V): HA 4.338 4.338 4.053 0.285 RESID 264 (V): CA 60.119 60.119 61.765 -1.646 RESID 264 (V): CB 34.541 34.541 31.158 3.383 RESID 265 (K): N 128.128 128.128 129.339 -1.211 RESID 265 (K): HA 4.343 4.343 4.617 -0.274 RESID 265 (K): CA 55.549 55.549 55.507 0.042 RESID 265 (K): CB 33.148 33.148 32.262 0.886 RESID 266 (V): N 129.602 129.602 126.505 3.097 RESID 266 (V): HA 4.316 4.316 4.333 -0.017 RESID 266 (V): CA 63.648 63.648 61.815 1.833 RESID 266 (V): CB 31.499 31.499 33.509 -2.010 RESID 267 (T): N 120.014 120.014 123.483 -3.469 RESID 267 (T): HA 4.297 4.297 4.466 -0.169 RESID 267 (T): CA 62.574 62.574 61.059 1.515 RESID 267 (T): CB 68.707 68.707 69.195 -0.488 RESID 268 (R): N 120.869 120.869 123.347 -2.478 RESID 268 (R): HA 4.257 4.257 4.589 -0.332 RESID 268 (R): CA 57.117 57.117 55.112 2.005 RESID 268 (R): CB 33.829 33.829 31.589 2.240 RESID 269 (M): N 125.443 125.443 124.520 0.923 RESID 269 (M): HA 3.196 3.196 4.459 -1.263 RESID 269 (M): CA 53.970 53.970 55.105 -1.135 RESID 269 (M): CB 32.676 32.676 33.719 -1.043 RESID 270 (N): N 119.118 119.118 121.965 -2.847 RESID 270 (N): HA 4.634 4.634 5.034 -0.400 RESID 270 (N): CA 53.644 53.644 52.244 1.400 RESID 270 (N): CB 39.845 39.845 40.341 -0.496 RESID 271 (I): N 122.517 122.517 114.089 8.428 RESID 271 (I): HA 4.108 4.108 4.300 -0.192 RESID 271 (I): CA 62.604 62.604 61.825 0.779 RESID 271 (I): CB 38.198 38.198 36.922 1.276 RESID 272 (N): HA 4.527 4.527 4.711 -0.184 RESID 272 (N): CA 53.225 53.225 53.627 -0.402 RESID 272 (N): CB 37.565 37.565 39.918 -2.353 RESID 273 (G): N 107.075 107.075 108.273 -1.198 RESID 273 (G): CA 45.635 45.635 44.745 0.890 RESID 274 (Q): N 120.689 120.689 122.481 -1.792 RESID 274 (Q): HA 4.551 4.551 3.979 0.572 RESID 274 (Q): CA 54.556 54.556 56.000 -1.444 RESID 274 (Q): CB 28.572 28.572 29.023 -0.451 RESID 275 (W): N 125.527 125.527 124.537 0.990 RESID 275 (W): HA 4.853 4.853 4.697 0.156 RESID 275 (W): CA 54.454 54.454 54.333 0.121 RESID 275 (W): CB 32.069 32.069 30.220 1.849 RESID 276 (E): N 119.052 119.052 121.023 -1.971 RESID 276 (E): HA 5.190 5.190 5.374 -0.184 RESID 276 (E): CA 54.288 54.288 55.122 -0.834 RESID 276 (E): CB 33.643 33.643 31.986 1.657 RESID 277 (G): N 111.446 111.446 113.138 -1.692 RESID 277 (G): CA 46.723 46.723 43.857 2.866 RESID 278 (E): N 117.774 117.774 121.564 -3.790 RESID 278 (E): HA 5.761 5.761 4.935 0.826 RESID 278 (E): CA 54.131 54.131 55.078 -0.947 RESID 278 (E): CB 34.534 34.534 31.787 2.747 RESID 279 (V): N 123.844 123.844 125.171 -1.327 RESID 279 (V): HA 4.457 4.457 4.457 -0.000 RESID 279 (V): CA 61.400 61.400 59.266 2.134 RESID 279 (V): CB 34.674 34.674 35.197 -0.523 RESID 280 (N): N 126.059 126.059 118.479 7.580 RESID 280 (N): HA 4.426 4.426 4.392 0.034 RESID 280 (N): CA 54.415 54.415 55.348 -0.933 RESID 280 (N): CB 37.888 37.888 38.403 -0.515 RESID 281 (G): N 104.651 104.651 108.649 -3.998 RESID 281 (G): CA 45.638 45.638 46.041 -0.403 RESID 282 (R): N 122.578 122.578 117.254 5.324 RESID 282 (R): HA 4.587 4.587 4.432 0.155 RESID 282 (R): CA 55.271 55.271 54.893 0.378 RESID 282 (R): CB 31.757 31.757 30.868 0.889 RESID 283 (K): N 121.650 121.650 122.102 -0.452 RESID 283 (K): HA 5.564 5.564 5.402 0.162 RESID 283 (K): CA 54.693 54.693 55.869 -1.176 RESID 283 (K): CB 36.040 36.040 33.215 2.825 RESID 284 (G): CA 46.011 46.011 44.937 1.074 RESID 285 (L): N 119.679 119.679 121.231 -1.552 RESID 285 (L): HA 5.718 5.718 5.649 0.069 RESID 285 (L): CA 53.656 53.656 54.309 -0.653 RESID 285 (L): CB 44.813 44.813 43.080 1.733 RESID 286 (F): N 118.836 118.836 119.529 -0.693 RESID 286 (F): HA 4.991 4.991 5.125 -0.134 RESID 286 (F): CA 55.362 55.362 54.330 1.032 RESID 286 (F): CB 38.787 38.787 40.789 -2.002 RESID 287 (P): HA 4.757 4.757 4.238 0.519 RESID 287 (P): CA 61.416 61.416 62.171 -0.755 RESID 287 (P): CB 31.718 31.718 32.028 -0.309 RESID 288 (F): HA 3.384 3.384 4.385 -1.001 RESID 288 (F): CA 59.474 59.474 58.314 1.160 RESID 288 (F): CB 34.987 34.987 37.248 -2.261 RESID 289 (T): N 107.955 107.955 109.103 -1.148 RESID 289 (T): HA 3.589 3.589 4.232 -0.643 RESID 289 (T): CA 62.243 62.243 63.330 -1.087 RESID 289 (T): CB 69.485 69.485 68.652 0.833 RESID 290 (H): N 119.228 119.228 119.600 -0.372 RESID 290 (H): HA 4.196 4.196 4.791 -0.595 RESID 290 (H): CA 57.635 57.635 57.370 0.265 RESID 290 (H): CB 30.329 30.329 31.703 -1.374 RESID 291 (V): N 110.180 110.180 111.976 -1.796 RESID 291 (V): HA 5.432 5.432 5.062 0.370 RESID 291 (V): CA 58.301 58.301 59.061 -0.760 RESID 291 (V): CB 36.124 36.124 34.784 1.340 RESID 292 (K): N 119.426 119.426 122.777 -3.351 RESID 292 (K): HA 4.857 4.857 4.793 0.064 RESID 292 (K): CA 54.647 54.647 54.531 0.116 RESID 292 (K): CB 36.066 36.066 35.869 0.197 RESID 293 (I): N 128.690 128.690 127.490 1.200 RESID 293 (I): HA 4.509 4.509 4.109 0.400 RESID 293 (I): CA 62.563 62.563 61.264 1.300 RESID 293 (I): CB 38.076 38.076 36.378 1.698 RESID 294 (F): N 126.639 126.639 123.133 3.506 RESID 294 (F): HA 4.898 4.898 4.691 0.207 RESID 294 (F): CA 56.335 56.335 56.274 0.061 RESID 294 (F): CB 41.872 41.872 39.624 2.248 RESID 295 (D): N 122.972 122.972 118.626 4.346 RESID 295 (D): HA 4.980 4.980 4.339 0.641 RESID 295 (D): CA 51.109 51.109 54.288 -3.179 RESID 295 (D): CB 42.157 42.157 39.812 2.345 RESID 296 (P): HA 4.415 4.415 4.334 0.081 RESID 296 (P): CA 63.547 63.547 64.584 -1.036 RESID 296 (P): CB 32.118 32.118 32.269 -0.151 RESID 297 (Q): N 120.700 120.700 116.238 4.462 RESID 297 (Q): HA 4.274 4.274 4.450 -0.176 RESID 297 (Q): CA 56.427 56.427 55.867 0.560 RESID 297 (Q): CB 29.292 29.292 29.658 -0.366 RESID 298 (N): HA 4.987 4.987 4.950 0.037 RESID 298 (N): CA 50.948 50.948 51.322 -0.374 RESID 299 (P): CA 63.406 63.406 62.412 0.994 RESID 299 (P): CB 31.421 31.421 29.796 1.625 RESID 300 (D): N 119.529 119.529 121.219 -1.690 RESID 300 (D): CA 54.178 54.178 54.185 -0.007 RESID 300 (D): CB 40.661 40.661 41.978 -1.317 RESID 301 (E): N 120.443 120.443 125.771 -5.328 RESID 301 (E): CA 56.188 56.188 55.547 0.641 RESID 301 (E): CB 29.507 29.507 28.805 0.702 N HA C CA CB H RESID 3 (S): ----- -0.233 ----- -0.096 0.009 ----- RESID 4 (A): -1.901 0.063 ----- 0.269 -1.763 ----- RESID 5 (R): -3.319 -0.427 ----- 0.588 -1.846 ----- RESID 6 (F): -2.396 0.435 ----- -2.461 0.708 ----- RESID 7 (D): 0.201 0.119 ----- -2.254 -0.530 ----- RESID 8 (S): ----- -0.468 ----- 2.392 ----- ----- RESID 9 (S): -1.309 0.273 ----- -0.751 1.555 ----- RESID 10 (D): -2.849 0.179 ----- -2.032 -1.702 ----- RESID 11 (R): -1.769 ----- ----- -0.435 -0.462 ----- RESID 12 (S): -1.092 0.530 ----- 0.779 0.157 ----- RESID 13 (A): -2.395 -0.021 ----- -0.803 -0.116 ----- RESID 14 (W): -4.334 0.185 ----- 0.044 1.643 ----- RESID 15 (Y): -1.259 0.691 ----- -1.300 -1.209 ----- RESID 16 (M): -1.067 0.123 ----- 0.624 7.454 ----- RESID 17 (G): -2.275 ----- ----- 0.712 ----- ----- RESID 18 (P): ----- -0.052 ----- 0.330 -1.732 ----- RESID 19 (V): 1.391 -0.159 ----- 0.462 -0.285 ----- RESID 20 (S): 12.195 0.239 ----- -1.646 3.160 ----- RESID 21 (R): -0.307 ----- ----- 0.614 0.246 ----- RESID 22 (Q): 0.206 -0.053 ----- 0.122 1.028 ----- RESID 23 (E): 2.587 -0.211 ----- 1.052 1.873 ----- RESID 24 (A): -1.102 -0.150 ----- -0.197 -0.103 ----- RESID 25 (Q): -0.876 -0.171 ----- 0.899 0.435 ----- RESID 26 (T): 3.078 -0.218 ----- 2.650 -0.133 ----- RESID 27 (R): -0.919 -0.107 ----- 0.887 -0.390 ----- RESID 28 (L): -3.339 -0.113 ----- 0.977 2.898 ----- RESID 29 (Q): 0.795 -0.313 ----- 0.645 -1.023 ----- RESID 30 (G): 2.099 ----- ----- 0.824 ----- ----- RESID 31 (Q): 0.054 0.481 ----- -2.488 2.175 ----- RESID 32 (R): -1.988 -0.540 ----- 0.252 -0.601 ----- RESID 33 (H): 7.350 0.239 ----- -0.275 -0.281 ----- RESID 34 (G): 0.559 ----- ----- 0.656 ----- ----- RESID 35 (M): 6.339 -0.206 ----- 1.396 -3.709 ----- RESID 36 (F): 6.585 0.112 ----- 0.155 2.370 ----- RESID 37 (L): -2.266 -0.607 ----- 0.997 -0.611 ----- RESID 38 (V): -2.541 0.692 ----- -0.880 0.962 ----- RESID 39 (R): -3.689 0.783 ----- -0.415 2.572 ----- RESID 40 (D): 2.778 -0.085 ----- 0.838 -0.440 ----- RESID 41 (S): -3.106 -0.243 ----- 1.534 0.729 ----- RESID 42 (S): 3.424 -0.042 ----- 0.119 0.891 ----- RESID 43 (T): ----- -0.247 ----- 2.466 -0.266 ----- RESID 44 (C): ----- 0.278 ----- -5.602 10.996 ----- RESID 45 (P): ----- -0.087 ----- -0.509 0.166 ----- RESID 46 (G): 1.185 ----- ----- 0.546 ----- ----- RESID 47 (D): -2.867 0.498 ----- -2.619 -0.073 ----- RESID 48 (Y): 1.664 0.136 ----- 0.238 0.288 ----- RESID 49 (V): -1.311 0.337 ----- -0.554 1.486 ----- RESID 50 (L): -2.137 0.026 ----- -0.447 1.702 ----- RESID 51 (S): 2.771 0.864 ----- 1.614 1.715 ----- RESID 52 (V): -4.946 0.087 ----- -1.015 1.687 ----- RESID 53 (S): 1.574 -0.060 ----- 0.993 -3.119 ----- RESID 54 (E): 9.063 0.025 ----- 2.990 -1.796 ----- RESID 55 (N): 8.308 -0.129 ----- 0.821 0.415 ----- RESID 56 (S): -3.062 0.043 ----- -0.052 0.399 ----- RESID 57 (R): 1.165 0.773 ----- -1.238 -0.071 ----- RESID 58 (V): 0.436 0.395 ----- 0.072 3.621 ----- RESID 59 (S): 1.042 -0.085 ----- -0.977 2.246 ----- RESID 60 (H): -5.184 0.053 ----- -0.168 3.447 ----- RESID 61 (Y): -0.119 0.031 ----- -0.134 1.873 ----- RESID 62 (I): 1.925 -0.038 ----- 0.020 -0.873 ----- RESID 63 (I): 0.327 0.108 ----- -0.380 0.130 ----- RESID 64 (N): -3.313 -0.698 ----- 0.820 1.016 ----- RESID 65 (S): 3.784 -0.059 ----- 0.122 -0.347 ----- RESID 66 (L): -1.470 -0.109 ----- 0.439 0.136 ----- RESID 68 (N): ----- -0.237 ----- 1.026 -0.204 ----- RESID 69 (R): -4.173 0.146 ----- 0.167 -0.990 ----- RESID 70 (R): -2.658 -0.104 ----- 1.297 -1.768 ----- RESID 71 (F): -6.167 -0.309 ----- 1.603 2.935 ----- RESID 72 (K): -2.879 0.516 ----- -0.169 2.743 ----- RESID 73 (I): -4.504 0.369 ----- -1.430 3.045 ----- RESID 74 (G): -1.037 ----- ----- 2.089 ----- ----- RESID 75 (D): 3.971 0.551 ----- -2.713 0.768 ----- RESID 76 (Q): -1.422 ----- ----- -0.927 2.083 ----- RESID 77 (E): -1.749 ----- ----- -0.720 2.058 ----- RESID 78 (F): -5.008 -0.083 ----- 0.742 3.884 ----- RESID 79 (D): 0.791 0.130 ----- -0.217 0.988 ----- RESID 80 (H): -2.247 -0.046 ----- -0.917 1.227 ----- RESID 81 (L): -0.206 -0.330 ----- -1.155 -0.469 ----- RESID 82 (P): ----- -0.054 ----- 3.999 0.724 ----- RESID 83 (A): 3.301 -0.457 ----- 2.367 -1.272 ----- RESID 84 (L): 6.071 -1.052 ----- 1.972 1.171 ----- RESID 85 (L): -2.214 -0.357 ----- -0.220 0.149 ----- RESID 86 (E): 1.054 -0.158 ----- 1.119 0.734 ----- RESID 87 (F): 2.510 -0.114 ----- 3.422 -0.808 ----- RESID 88 (Y): -2.267 0.923 ----- 2.193 -0.682 ----- RESID 89 (K): -1.612 0.463 ----- 1.289 2.288 ----- RESID 90 (I): 0.285 -0.192 ----- -0.526 1.110 ----- RESID 91 (H): -1.012 0.059 ----- -2.096 -0.767 ----- RESID 92 (Y): 2.270 0.006 ----- 0.388 4.018 ----- RESID 93 (L): 7.963 -0.445 ----- 1.304 -1.728 ----- RESID 94 (D): -0.798 0.643 ----- -0.347 1.552 ----- RESID 95 (T): -9.339 -0.032 ----- -3.427 2.980 ----- RESID 96 (T): 2.996 0.629 ----- -2.336 0.367 ----- RESID 97 (T): 1.611 ----- ----- -3.122 2.561 ----- RESID 98 (L): -5.444 -0.198 ----- 0.698 0.591 ----- RESID 99 (I): -0.428 0.404 ----- -0.533 1.970 ----- RESID 100 (E): 0.320 ----- ----- -0.748 0.481 ----- RESID 101 (P): ----- 1.427 ----- -8.558 -0.324 ----- RESID 102 (A): 1.755 0.206 ----- -0.476 -0.398 ----- RESID 103 (P): ----- -0.270 ----- -0.489 -0.378 ----- RESID 104 (R): ----- -0.209 ----- 0.055 ----- ----- RESID 106 (P): ----- ----- ----- -6.471 -0.670 ----- RESID 107 (S): 6.069 ----- ----- 5.821 -1.922 ----- RESID 109 (P): ----- ----- ----- -0.659 -0.897 ----- RESID 110 (M): 3.781 ----- ----- -0.378 0.391 ----- RESID 111 (G): 1.155 ----- ----- 0.278 ----- ----- RESID 112 (S): -0.651 ----- ----- -1.615 -2.280 ----- RESID 114 (S): 1.669 ----- ----- 0.733 0.425 ----- RESID 115 (A): 0.607 ----- ----- 0.732 -2.069 ----- RESID 120 (T): -0.417 ----- ----- -0.453 -2.240 ----- RESID 121 (A): -1.651 ----- ----- 1.047 -0.774 ----- RESID 123 (D): -5.816 ----- ----- 0.069 -1.684 ----- RESID 124 (N): 0.639 ----- ----- -1.324 -1.014 ----- RESID 125 (L): 2.421 ----- ----- 0.085 1.657 ----- RESID 126 (E): -1.134 ----- ----- -1.486 -0.558 ----- RESID 127 (Y): 2.566 ----- ----- -1.290 1.219 ----- RESID 128 (V): -12.041 ----- ----- -2.792 -0.646 ----- RESID 129 (R): -4.129 ----- ----- -1.122 0.023 ----- RESID 130 (T): 4.322 ----- ----- -0.092 -1.420 ----- RESID 131 (L): -1.594 ----- ----- -1.066 0.467 ----- RESID 132 (Y): -5.210 ----- ----- -5.708 3.307 ----- RESID 133 (D): -1.656 ----- ----- -1.162 1.224 ----- RESID 134 (F): -3.095 ----- ----- -2.634 -1.250 ----- RESID 137 (N): 1.916 ----- ----- -9.832 ----- ----- RESID 138 (D): 3.670 ----- ----- 0.070 ----- ----- RESID 139 (A): -0.395 ----- ----- 0.543 -1.200 ----- RESID 140 (E): -1.040 ----- ----- 0.036 -2.416 ----- RESID 141 (D): 2.494 ----- ----- 1.032 -1.293 ----- RESID 142 (L): 1.270 ----- ----- -2.003 -1.376 ----- RESID 144 (F): -7.063 ----- ----- 0.387 -0.120 ----- RESID 145 (K): 2.342 ----- ----- -0.712 -0.767 ----- RESID 146 (K): 4.871 ----- ----- 1.395 0.086 ----- RESID 148 (E): 0.430 ----- ----- 2.070 -0.027 ----- RESID 149 (I): -2.174 ----- ----- -0.859 -0.938 ----- RESID 150 (L): 1.878 ----- ----- -0.767 -1.408 ----- RESID 152 (I): -2.988 ----- ----- -1.917 -0.600 ----- RESID 154 (E): -0.754 ----- ----- 0.121 -0.641 ----- RESID 155 (K): -3.884 ----- ----- 0.056 0.839 ----- RESID 157 (E): ----- ----- ----- -1.056 1.746 ----- RESID 158 (E): -0.126 ----- ----- 0.964 -0.099 ----- RESID 159 (Q): -4.327 ----- ----- -0.407 -0.808 ----- RESID 160 (W): -0.267 ----- ----- -0.182 -0.722 ----- RESID 161 (W): -1.450 ----- ----- -2.635 0.571 ----- RESID 162 (S): -4.471 ----- ----- -0.786 1.557 ----- RESID 163 (A): 2.269 ----- ----- -0.589 4.034 ----- RESID 164 (R): -1.454 ----- ----- -0.623 2.677 ----- RESID 165 (N): 1.705 ----- ----- -4.132 -0.175 ----- RESID 166 (K): -8.126 ----- ----- -0.359 -1.439 ----- RESID 167 (D): 1.758 ----- ----- 0.140 -0.356 ----- RESID 168 (G): -0.440 ----- ----- -0.487 ----- ----- RESID 169 (R): 4.362 ----- ----- 0.962 -3.019 ----- RESID 171 (G): 0.095 ----- ----- 1.345 ----- ----- RESID 172 (M): -3.151 ----- ----- -1.941 -2.261 ----- RESID 173 (I): -6.136 ----- ----- -1.388 0.415 ----- RESID 174 (P): ----- ----- ----- 4.611 -2.082 ----- RESID 175 (V): 5.371 ----- ----- -7.011 ----- ----- RESID 177 (Y): -0.903 ----- ----- -0.476 -1.773 ----- RESID 178 (V): -3.266 ----- ----- -1.019 0.733 ----- RESID 179 (E): -1.472 ----- ----- -2.581 2.583 ----- RESID 180 (K): 3.837 ----- ----- 1.796 -0.659 ----- RESID 181 (L): 0.773 ----- ----- -3.680 -0.270 ----- RESID 182 (V): 6.135 ----- ----- -4.137 0.597 ----- RESID 183 (R): 9.498 ----- ----- 1.312 -0.334 ----- RESID 185 (S): -1.557 ----- ----- 2.929 5.094 ----- RESID 190 (H): ----- ----- ----- -0.788 6.776 ----- RESID 191 (G): -3.284 ----- ----- 0.424 ----- ----- RESID 192 (N): 3.137 -0.127 ----- 3.529 ----- ----- RESID 193 (R): -0.052 ----- ----- ----- ----- ----- RESID 197 (S): ----- -0.218 ----- 0.752 -0.767 ----- RESID 198 (Y): -6.461 0.088 ----- -0.745 -0.682 ----- RESID 199 (G): 1.263 ----- ----- -0.438 ----- ----- RESID 200 (I): -2.353 ----- ----- 0.442 -2.264 ----- RESID 201 (P): ----- ----- ----- -8.507 -2.679 ----- RESID 202 (E): -2.533 ----- ----- 2.947 3.247 ----- RESID 203 (P): ----- ----- ----- 0.480 0.577 ----- RESID 204 (A): 1.892 -0.252 ----- 1.501 0.480 ----- RESID 205 (H): -0.206 ----- ----- ----- ----- ----- RESID 209 (Q): -0.144 ----- ----- 6.930 4.181 ----- RESID 210 (P): ----- -0.029 ----- -0.715 ----- ----- RESID 211 (Q): 3.970 0.161 ----- -0.900 2.228 ----- RESID 212 (T): ----- ----- ----- ----- 0.363 ----- RESID 213 (T): -9.811 ----- ----- -2.091 -0.829 ----- RESID 214 (T): 0.292 ----- ----- -1.583 -0.936 ----- RESID 215 (P): ----- -0.582 ----- 1.182 -0.919 ----- RESID 216 (L): -1.475 ----- ----- -5.945 2.658 ----- RESID 217 (P): ----- -0.013 ----- 0.022 0.612 ----- RESID 218 (A): 0.352 -0.255 ----- 0.786 -0.664 ----- RESID 219 (V): -0.578 -0.062 ----- 0.708 0.329 ----- RESID 220 (S): 4.427 0.213 ----- -0.472 0.151 ----- RESID 221 (G): 3.254 ----- ----- 0.419 ----- ----- RESID 222 (S): 0.074 0.396 ----- -1.510 0.373 ----- RESID 223 (P): ----- -0.072 ----- 0.627 0.178 ----- RESID 224 (G): 1.398 ----- ----- 1.068 ----- ----- RESID 225 (A): -1.611 ----- ----- -0.791 0.130 ----- RESID 226 (A): -0.199 -0.247 ----- 1.054 1.039 ----- RESID 227 (I): -3.723 -0.139 ----- 0.435 0.485 ----- RESID 228 (T): -8.016 -0.241 ----- -3.821 1.371 ----- RESID 229 (P): ----- -0.074 ----- 0.215 2.027 ----- RESID 230 (L): 0.479 0.202 ----- -4.047 1.355 ----- RESID 231 (P): ----- -0.023 ----- -0.583 0.585 ----- RESID 232 (S): -0.135 -0.137 ----- -0.840 1.214 ----- RESID 233 (T): -1.565 -0.231 ----- 0.975 -0.853 ----- RESID 234 (Q): -4.569 -0.178 ----- 0.669 2.157 ----- RESID 235 (N): -0.663 0.054 ----- 0.567 0.405 ----- RESID 236 (G): -0.932 ----- ----- 0.366 ----- ----- RESID 237 (P): ----- 0.293 ----- 0.330 -0.016 ----- RESID 238 (V): -1.720 0.399 ----- -1.249 2.094 ----- RESID 239 (F): -1.753 0.368 ----- 0.031 2.408 ----- RESID 240 (A): -5.502 0.102 ----- 0.045 1.665 ----- RESID 241 (K): -5.030 0.469 ----- -1.907 0.946 ----- RESID 242 (A): -5.085 0.157 ----- 1.317 0.615 ----- RESID 243 (I): -1.280 0.267 ----- -1.185 1.441 ----- RESID 244 (Q): 0.984 -0.210 ----- 0.043 0.352 ----- RESID 245 (K): 1.780 -0.416 ----- 0.370 0.627 ----- RESID 246 (R): 6.107 0.070 ----- 0.597 1.293 ----- RESID 247 (V): ----- 0.214 ----- 0.389 ----- ----- RESID 248 (P): ----- -0.051 ----- -0.436 0.774 ----- RESID 249 (C): ----- 0.126 ----- -2.745 5.304 ----- RESID 250 (A): ----- -0.100 ----- 0.847 -0.014 ----- RESID 251 (Y): -5.190 -0.165 ----- 0.859 -0.430 ----- RESID 252 (D): 1.952 0.570 ----- -3.864 0.178 ----- RESID 253 (K): 7.051 0.252 ----- 0.093 1.658 ----- RESID 254 (T): 0.016 0.655 ----- -2.278 2.772 ----- RESID 255 (A): 1.094 -0.054 ----- 0.014 0.673 ----- RESID 256 (L): -1.904 -0.134 ----- 0.002 1.391 ----- RESID 257 (A): 0.079 -0.264 ----- -0.063 0.079 ----- RESID 258 (L): -5.109 0.036 ----- 0.235 1.151 ----- RESID 259 (E): 3.439 -0.127 ----- -0.575 -1.436 ----- RESID 260 (V): 0.956 -1.507 ----- 2.667 -0.395 ----- RESID 261 (G): -1.247 ----- ----- -0.012 ----- ----- RESID 262 (D): 1.820 -0.643 ----- 4.330 -1.265 ----- RESID 263 (I): -0.533 0.106 ----- 0.665 -1.371 ----- RESID 264 (V): -0.292 0.285 ----- -1.646 3.383 ----- RESID 265 (K): -1.211 -0.274 ----- 0.042 0.886 ----- RESID 266 (V): 3.097 -0.017 ----- 1.833 -2.010 ----- RESID 267 (T): -3.469 -0.169 ----- 1.515 -0.488 ----- RESID 268 (R): -2.478 -0.332 ----- 2.005 2.240 ----- RESID 269 (M): 0.923 -1.263 ----- -1.135 -1.043 ----- RESID 270 (N): -2.847 -0.400 ----- 1.400 -0.496 ----- RESID 271 (I): 8.428 -0.192 ----- 0.779 1.276 ----- RESID 272 (N): ----- -0.184 ----- -0.402 -2.353 ----- RESID 273 (G): -1.198 ----- ----- 0.890 ----- ----- RESID 274 (Q): -1.792 0.572 ----- -1.444 -0.451 ----- RESID 275 (W): 0.990 0.156 ----- 0.121 1.849 ----- RESID 276 (E): -1.971 -0.184 ----- -0.834 1.657 ----- RESID 277 (G): -1.692 ----- ----- 2.866 ----- ----- RESID 278 (E): -3.790 0.826 ----- -0.947 2.747 ----- RESID 279 (V): -1.327 -0.000 ----- 2.134 -0.523 ----- RESID 280 (N): 7.580 0.034 ----- -0.933 -0.515 ----- RESID 281 (G): -3.998 ----- ----- -0.403 ----- ----- RESID 282 (R): 5.324 0.155 ----- 0.378 0.889 ----- RESID 283 (K): -0.452 0.162 ----- -1.176 2.825 ----- RESID 284 (G): ----- ----- ----- 1.074 ----- ----- RESID 285 (L): -1.552 0.069 ----- -0.653 1.733 ----- RESID 286 (F): -0.693 -0.134 ----- 1.032 -2.002 ----- RESID 287 (P): ----- 0.519 ----- -0.755 -0.309 ----- RESID 288 (F): ----- -1.001 ----- 1.160 -2.261 ----- RESID 289 (T): -1.148 -0.643 ----- -1.087 0.833 ----- RESID 290 (H): -0.372 -0.595 ----- 0.265 -1.374 ----- RESID 291 (V): -1.796 0.370 ----- -0.760 1.340 ----- RESID 292 (K): -3.351 0.064 ----- 0.116 0.197 ----- RESID 293 (I): 1.200 0.400 ----- 1.300 1.698 ----- RESID 294 (F): 3.506 0.207 ----- 0.061 2.248 ----- RESID 295 (D): 4.346 0.641 ----- -3.179 2.345 ----- RESID 296 (P): ----- 0.081 ----- -1.036 -0.151 ----- RESID 297 (Q): 4.462 -0.176 ----- 0.560 -0.366 ----- RESID 298 (N): ----- 0.037 ----- -0.374 ----- ----- RESID 299 (P): ----- ----- ----- 0.994 1.625 ----- RESID 300 (D): -1.690 ----- ----- -0.007 -1.317 ----- RESID 301 (E): -5.328 ----- ----- 0.641 0.702 ----- DATA CS_STAT_INFO N RMS: 3.544 ppm Count: 232 Average Difference: 0.268 +/- 3.542 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 182 Average Difference: -0.026 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.990 ppm Count: 268 Average Difference: 0.214 +/- 1.982 ppm DATA CS_STAT_INFO CB RMS: 1.875 ppm Count: 242 Average Difference: -0.473 +/- 1.819 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.521 4.521 4.315 0.206 RESID 2 (S): CA 58.326 58.326 58.847 -0.521 RESID 2 (S): CB 64.062 64.062 62.739 1.323 RESID 3 (S): HA 4.465 4.465 4.531 -0.066 RESID 3 (S): CA 58.374 58.374 58.561 -0.187 RESID 3 (S): CB 63.920 63.920 63.812 0.108 RESID 4 (A): N 124.841 124.841 127.484 -2.643 RESID 4 (A): HA 4.547 4.547 4.177 0.370 RESID 4 (A): CA 52.737 52.737 53.037 -0.300 RESID 4 (A): CB 19.741 19.741 18.581 1.160 RESID 5 (R): N 120.288 120.288 123.762 -3.474 RESID 5 (R): HA 4.524 4.524 4.632 -0.108 RESID 5 (R): CA 56.082 56.082 56.006 0.076 RESID 5 (R): CB 30.695 30.695 31.628 -0.933 RESID 6 (F): N 115.382 115.382 120.459 -5.077 RESID 6 (F): HA 4.786 4.786 4.871 -0.085 RESID 6 (F): CA 56.640 56.640 56.441 0.199 RESID 6 (F): CB 39.544 39.544 41.007 -1.463 RESID 7 (D): N 121.822 121.822 121.924 -0.102 RESID 7 (D): HA 4.846 4.846 4.616 0.230 RESID 7 (D): CA 52.327 52.327 53.838 -1.511 RESID 7 (D): CB 41.298 41.298 40.860 0.438 RESID 8 (S): HA 3.950 3.950 4.635 -0.685 RESID 8 (S): CA 61.937 61.937 58.691 3.245 RESID 9 (S): N 114.614 114.614 118.676 -4.062 RESID 9 (S): HA 4.529 4.529 4.813 -0.284 RESID 9 (S): CA 59.851 59.851 59.915 -0.064 RESID 9 (S): CB 64.246 64.246 64.686 -0.440 RESID 10 (D): N 121.795 121.795 124.365 -2.570 RESID 10 (D): HA 4.730 4.730 4.604 0.126 RESID 10 (D): CA 52.432 52.432 54.524 -2.092 RESID 10 (D): CB 39.607 39.607 41.490 -1.883 RESID 11 (R): N 125.283 125.283 126.319 -1.036 RESID 11 (R): CA 57.384 57.384 58.160 -0.776 RESID 11 (R): CB 29.555 29.555 29.913 -0.358 RESID 12 (S): N 112.165 112.165 113.117 -0.952 RESID 12 (S): HA 4.695 4.695 4.260 0.435 RESID 12 (S): CA 60.785 60.785 59.599 1.186 RESID 12 (S): CB 62.889 62.889 62.750 0.139 RESID 13 (A): N 122.212 122.212 122.409 -0.197 RESID 13 (A): HA 4.216 4.216 4.388 -0.172 RESID 13 (A): CA 53.562 53.562 53.762 -0.200 RESID 13 (A): CB 19.424 19.424 20.038 -0.614 RESID 14 (W): N 107.511 107.511 111.702 -4.191 RESID 14 (W): HA 4.785 4.785 4.612 0.173 RESID 14 (W): CA 55.212 55.212 55.197 0.015 RESID 14 (W): CB 32.776 32.776 31.089 1.687 RESID 15 (Y): N 122.295 122.295 123.626 -1.331 RESID 15 (Y): HA 5.436 5.436 4.792 0.644 RESID 15 (Y): CA 56.609 56.609 58.381 -1.772 RESID 15 (Y): CB 36.940 36.940 38.408 -1.468 RESID 16 (M): N 125.885 125.885 126.592 -0.707 RESID 16 (M): HA 4.462 4.462 4.440 0.022 RESID 16 (M): CA 53.449 53.449 52.905 0.544 RESID 16 (M): CB 41.114 41.114 33.322 7.792 RESID 17 (G): N 105.263 105.263 108.053 -2.790 RESID 17 (G): CA 45.803 45.803 45.026 0.777 RESID 18 (P): HA 4.675 4.675 4.489 0.186 RESID 18 (P): CA 63.647 63.647 63.930 -0.283 RESID 18 (P): CB 29.276 29.276 30.927 -1.651 RESID 19 (V): N 125.399 125.399 123.832 1.567 RESID 19 (V): HA 4.011 4.011 4.249 -0.238 RESID 19 (V): CA 62.355 62.355 61.386 0.969 RESID 19 (V): CB 33.468 33.468 33.988 -0.520 RESID 20 (S): N 123.696 123.696 111.986 11.710 RESID 20 (S): HA 4.453 4.453 4.296 0.157 RESID 20 (S): CA 57.631 57.631 58.583 -0.952 RESID 20 (S): CB 65.951 65.951 63.284 2.667 RESID 21 (R): N 122.653 122.653 122.366 0.287 RESID 21 (R): CA 60.111 60.111 59.948 0.163 RESID 21 (R): CB 30.334 30.334 29.879 0.455 RESID 22 (Q): N 116.833 116.833 117.686 -0.853 RESID 22 (Q): HA 4.008 4.008 4.056 -0.048 RESID 22 (Q): CA 59.095 59.095 58.992 0.103 RESID 22 (Q): CB 29.249 29.249 28.622 0.627 RESID 23 (E): N 122.053 122.053 119.302 2.751 RESID 23 (E): HA 4.037 4.037 4.144 -0.107 RESID 23 (E): CA 59.081 59.081 58.624 0.457 RESID 23 (E): CB 31.896 31.896 29.418 2.478 RESID 24 (A): N 121.674 121.674 122.175 -0.501 RESID 24 (A): HA 3.762 3.762 3.913 -0.151 RESID 24 (A): CA 55.480 55.480 55.675 -0.195 RESID 24 (A): CB 18.163 18.163 18.483 -0.320 RESID 25 (Q): N 116.182 116.182 115.195 0.987 RESID 25 (Q): HA 3.950 3.950 4.158 -0.208 RESID 25 (Q): CA 59.651 59.651 58.284 1.367 RESID 25 (Q): CB 29.308 29.308 29.190 0.118 RESID 26 (T): N 115.450 115.450 112.454 2.996 RESID 26 (T): HA 3.920 3.920 4.154 -0.234 RESID 26 (T): CA 66.335 66.335 64.377 1.958 RESID 26 (T): CB 68.876 68.876 68.740 0.136 RESID 27 (R): N 119.096 119.096 121.026 -1.930 RESID 27 (R): HA 4.047 4.047 4.241 -0.194 RESID 27 (R): CA 58.528 58.528 58.135 0.393 RESID 27 (R): CB 30.184 30.184 30.572 -0.388 RESID 28 (L): N 114.483 114.483 118.615 -4.132 RESID 28 (L): HA 4.325 4.325 4.651 -0.326 RESID 28 (L): CA 55.143 55.143 53.332 1.811 RESID 28 (L): CB 44.902 44.902 42.046 2.856 RESID 29 (Q): N 121.312 121.312 119.364 1.948 RESID 29 (Q): HA 3.856 3.856 4.221 -0.365 RESID 29 (Q): CA 57.691 57.691 55.286 2.405 RESID 29 (Q): CB 27.293 27.293 26.523 0.770 RESID 30 (G): N 116.629 116.629 106.479 10.150 RESID 30 (G): CA 45.491 45.491 44.993 0.498 RESID 31 (Q): N 117.931 117.931 120.391 -2.460 RESID 31 (Q): HA 4.329 4.329 3.902 0.427 RESID 31 (Q): CA 53.910 53.910 58.248 -4.338 RESID 31 (Q): CB 29.574 29.574 29.007 0.567 RESID 32 (R): N 124.158 124.158 117.517 6.641 RESID 32 (R): HA 3.940 3.940 4.460 -0.520 RESID 32 (R): CA 56.770 56.770 54.704 2.066 RESID 32 (R): CB 30.074 30.074 31.494 -1.420 RESID 33 (H): N 122.068 122.068 124.665 -2.597 RESID 33 (H): HA 4.627 4.627 4.516 0.111 RESID 33 (H): CA 55.858 55.858 57.189 -1.331 RESID 33 (H): CB 28.648 28.648 29.660 -1.012 RESID 34 (G): N 109.357 109.357 112.055 -2.698 RESID 34 (G): CA 45.967 45.967 44.931 1.036 RESID 35 (M): N 125.156 125.156 123.392 1.764 RESID 35 (M): HA 5.750 5.750 5.865 -0.115 RESID 35 (M): CA 55.762 55.762 56.921 -1.159 RESID 35 (M): CB 32.706 32.706 33.935 -1.229 RESID 36 (F): N 123.311 123.311 117.438 5.873 RESID 36 (F): HA 5.985 5.985 5.672 0.313 RESID 36 (F): CA 55.755 55.755 55.279 0.476 RESID 36 (F): CB 45.197 45.197 42.658 2.539 RESID 37 (L): N 114.733 114.733 116.097 -1.364 RESID 37 (L): HA 4.489 4.489 5.048 -0.559 RESID 37 (L): CA 55.382 55.382 54.484 0.897 RESID 37 (L): CB 44.791 44.791 45.546 -0.755 RESID 38 (V): N 121.122 121.122 122.555 -1.433 RESID 38 (V): HA 5.504 5.504 4.440 1.064 RESID 38 (V): CA 61.316 61.316 61.975 -0.659 RESID 38 (V): CB 33.302 33.302 32.866 0.436 RESID 39 (R): N 123.982 123.982 126.211 -2.229 RESID 39 (R): HA 5.444 5.444 4.398 1.046 RESID 39 (R): CA 52.558 52.558 52.648 -0.090 RESID 39 (R): CB 34.980 34.980 32.184 2.796 RESID 40 (D): N 122.330 122.330 120.636 1.694 RESID 40 (D): HA 4.785 4.785 5.280 -0.495 RESID 40 (D): CA 55.334 55.334 55.769 -0.435 RESID 40 (D): CB 40.650 40.650 41.387 -0.737 RESID 41 (S): N 114.352 114.352 121.128 -6.776 RESID 41 (S): HA 4.506 4.506 4.115 0.391 RESID 41 (S): CA 57.525 57.525 61.927 -4.402 RESID 41 (S): CB 63.706 63.706 63.666 0.041 RESID 42 (S): N 126.932 126.932 110.241 16.691 RESID 42 (S): HA 4.410 4.410 4.608 -0.198 RESID 42 (S): CA 60.362 60.362 59.938 0.424 RESID 42 (S): CB 63.707 63.707 63.485 0.222 RESID 43 (T): HA 4.097 4.097 4.513 -0.416 RESID 43 (T): CA 64.722 64.722 62.812 1.910 RESID 43 (T): CB 69.439 69.439 69.394 0.045 RESID 44 (C): HA 5.100 5.100 4.827 0.273 RESID 44 (C): CA 51.779 51.779 55.208 -3.429 RESID 44 (C): CB 41.314 41.314 28.261 13.053 RESID 45 (P): HA 4.278 4.278 4.511 -0.233 RESID 45 (P): CA 64.151 64.151 63.043 1.108 RESID 45 (P): CB 31.596 31.596 31.574 0.022 RESID 46 (G): N 114.458 114.458 112.750 1.708 RESID 46 (G): CA 45.225 45.225 44.973 0.252 RESID 47 (D): N 121.015 121.015 122.776 -1.761 RESID 47 (D): HA 5.235 5.235 4.578 0.657 RESID 47 (D): CA 53.591 53.591 55.041 -1.450 RESID 47 (D): CB 41.707 41.707 41.633 0.074 RESID 48 (Y): N 118.644 118.644 118.387 0.257 RESID 48 (Y): HA 5.431 5.431 5.376 0.055 RESID 48 (Y): CA 56.891 56.891 56.029 0.862 RESID 48 (Y): CB 43.274 43.274 42.411 0.863 RESID 49 (V): N 118.255 118.255 119.389 -1.134 RESID 49 (V): HA 4.800 4.800 4.497 0.303 RESID 49 (V): CA 61.439 61.439 62.371 -0.932 RESID 49 (V): CB 35.388 35.388 34.216 1.172 RESID 50 (L): N 129.274 129.274 130.643 -1.369 RESID 50 (L): HA 5.033 5.033 4.985 0.048 RESID 50 (L): CA 53.352 53.352 54.263 -0.911 RESID 50 (L): CB 44.062 44.062 42.121 1.941 RESID 51 (S): N 126.789 126.789 124.227 2.562 RESID 51 (S): HA 5.731 5.731 5.053 0.678 RESID 51 (S): CA 58.834 58.834 57.222 1.612 RESID 51 (S): CB 64.977 64.977 64.279 0.697 RESID 52 (V): N 121.777 121.777 123.669 -1.892 RESID 52 (V): HA 5.066 5.066 4.657 0.409 RESID 52 (V): CA 59.535 59.535 60.722 -1.187 RESID 52 (V): CB 36.834 36.834 35.888 0.946 RESID 53 (S): N 120.543 120.543 118.489 2.054 RESID 53 (S): HA 4.811 4.811 4.848 -0.037 RESID 53 (S): CA 57.496 57.496 56.996 0.500 RESID 53 (S): CB 62.623 62.623 63.509 -0.886 RESID 54 (E): N 132.514 132.514 125.085 7.429 RESID 54 (E): HA 4.250 4.250 4.303 -0.053 RESID 54 (E): CA 56.999 56.999 55.061 1.938 RESID 54 (E): CB 32.556 32.556 33.795 -1.239 RESID 55 (N): N 126.517 126.517 120.487 6.030 RESID 55 (N): HA 4.220 4.220 3.938 0.282 RESID 55 (N): CA 54.770 54.770 53.976 0.794 RESID 55 (N): CB 37.314 37.314 37.573 -0.259 RESID 56 (S): N 111.183 111.183 112.735 -1.552 RESID 56 (S): HA 4.334 4.334 4.052 0.282 RESID 56 (S): CA 59.966 59.966 59.699 0.267 RESID 56 (S): CB 62.242 62.242 61.897 0.345 RESID 57 (R): N 121.764 121.764 118.695 3.069 RESID 57 (R): HA 5.167 5.167 4.460 0.707 RESID 57 (R): CA 54.550 54.550 55.670 -1.120 RESID 57 (R): CB 31.886 31.886 32.072 -0.186 RESID 58 (V): N 121.800 121.800 121.215 0.585 RESID 58 (V): HA 4.768 4.768 4.431 0.337 RESID 58 (V): CA 61.818 61.818 62.344 -0.526 RESID 58 (V): CB 34.135 34.135 30.602 3.533 RESID 59 (S): N 124.047 124.047 122.022 2.025 RESID 59 (S): HA 4.462 4.462 4.330 0.132 RESID 59 (S): CA 56.629 56.629 56.760 -0.131 RESID 59 (S): CB 66.218 66.218 63.519 2.699 RESID 60 (H): N 121.224 121.224 127.199 -5.975 RESID 60 (H): HA 4.885 4.885 4.725 0.160 RESID 60 (H): CA 54.900 54.900 54.785 0.115 RESID 60 (H): CB 32.331 32.331 29.138 3.193 RESID 61 (Y): N 124.554 124.554 124.919 -0.365 RESID 61 (Y): HA 4.655 4.655 4.811 -0.156 RESID 61 (Y): CA 57.409 57.409 57.183 0.226 RESID 61 (Y): CB 39.785 39.785 38.299 1.486 RESID 62 (I): N 126.012 126.012 123.864 2.148 RESID 62 (I): HA 4.298 4.298 4.305 -0.007 RESID 62 (I): CA 61.908 61.908 61.840 0.068 RESID 62 (I): CB 38.321 38.321 39.577 -1.256 RESID 63 (I): N 128.058 128.058 127.551 0.507 RESID 63 (I): HA 4.788 4.788 4.728 0.060 RESID 63 (I): CA 59.629 59.629 60.060 -0.431 RESID 63 (I): CB 39.747 39.747 40.465 -0.718 RESID 64 (N): N 123.459 123.459 126.516 -3.057 RESID 64 (N): HA 4.857 4.857 5.448 -0.591 RESID 64 (N): CA 53.736 53.736 53.038 0.698 RESID 64 (N): CB 41.531 41.531 40.331 1.200 RESID 65 (S): N 121.157 121.157 119.403 1.754 RESID 65 (S): HA 4.548 4.548 4.591 -0.043 RESID 65 (S): CA 58.306 58.306 58.517 -0.211 RESID 65 (S): CB 62.878 62.878 63.238 -0.360 RESID 66 (L): N 127.550 127.550 128.997 -1.447 RESID 66 (L): HA 4.605 4.605 4.610 -0.005 RESID 66 (L): CA 52.888 52.888 52.004 0.884 RESID 66 (L): CB 41.799 41.799 42.022 -0.223 RESID 68 (N): HA 4.386 4.386 4.302 0.084 RESID 68 (N): CA 53.365 53.365 54.347 -0.982 RESID 68 (N): CB 36.778 36.778 37.102 -0.324 RESID 69 (R): N 111.626 111.626 119.101 -7.475 RESID 69 (R): HA 3.876 3.876 4.147 -0.271 RESID 69 (R): CA 57.393 57.393 57.688 -0.295 RESID 69 (R): CB 26.665 26.665 30.658 -3.993 RESID 70 (R): N 115.924 115.924 113.812 2.112 RESID 70 (R): HA 4.556 4.556 4.720 -0.164 RESID 70 (R): CA 55.509 55.509 55.278 0.231 RESID 70 (R): CB 31.771 31.771 34.035 -2.264 RESID 71 (F): N 116.464 116.464 119.109 -2.645 RESID 71 (F): HA 5.322 5.322 5.390 -0.068 RESID 71 (F): CA 57.528 57.528 56.495 1.033 RESID 71 (F): CB 44.115 44.115 41.271 2.844 RESID 72 (K): N 123.628 123.628 127.163 -3.535 RESID 72 (K): HA 5.483 5.483 4.984 0.499 RESID 72 (K): CA 54.855 54.855 55.221 -0.366 RESID 72 (K): CB 37.710 37.710 34.572 3.138 RESID 73 (I): N 125.100 125.100 129.557 -4.457 RESID 73 (I): HA 4.955 4.955 4.867 0.088 RESID 73 (I): CA 58.935 58.935 59.865 -0.930 RESID 73 (I): CB 40.965 40.965 38.534 2.431 RESID 74 (G): N 117.261 117.261 118.830 -1.569 RESID 74 (G): CA 47.401 47.401 45.504 1.897 RESID 75 (D): N 125.377 125.377 120.891 4.486 RESID 75 (D): HA 4.713 4.713 4.166 0.547 RESID 75 (D): CA 53.815 53.815 56.360 -2.545 RESID 75 (D): CB 41.288 41.288 40.314 0.974 RESID 76 (Q): N 120.368 120.368 120.974 -0.606 RESID 76 (Q): CA 54.254 54.254 55.937 -1.683 RESID 76 (Q): CB 31.248 31.248 29.396 1.852 RESID 77 (E): N 120.435 120.435 123.933 -3.498 RESID 77 (E): CA 54.203 54.203 55.156 -0.953 RESID 77 (E): CB 33.141 33.141 31.119 2.022 RESID 78 (F): N 118.302 118.302 126.204 -7.902 RESID 78 (F): HA 4.652 4.652 4.800 -0.148 RESID 78 (F): CA 57.160 57.160 56.580 0.581 RESID 78 (F): CB 45.405 45.405 41.909 3.496 RESID 79 (D): N 119.738 119.738 119.099 0.639 RESID 79 (D): HA 4.462 4.462 4.498 -0.036 RESID 79 (D): CA 56.629 56.629 56.906 -0.277 RESID 79 (D): CB 41.697 41.697 41.200 0.497 RESID 80 (H): N 108.093 108.093 109.997 -1.904 RESID 80 (H): HA 5.022 5.022 5.140 -0.118 RESID 80 (H): CA 54.223 54.223 54.946 -0.723 RESID 80 (H): CB 32.205 32.205 31.218 0.987 RESID 81 (L): N 120.710 120.710 120.775 -0.065 RESID 81 (L): HA 3.804 3.804 4.134 -0.330 RESID 81 (L): CA 58.709 58.709 59.989 -1.280 RESID 81 (L): CB 39.646 39.646 40.279 -0.633 RESID 82 (P): HA 4.020 4.020 4.175 -0.155 RESID 82 (P): CA 67.025 67.025 65.091 1.934 RESID 82 (P): CB 30.962 30.962 31.092 -0.130 RESID 83 (A): N 124.281 124.281 119.947 4.334 RESID 83 (A): HA 4.019 4.019 4.080 -0.061 RESID 83 (A): CA 54.985 54.985 54.036 0.949 RESID 83 (A): CB 18.536 18.536 18.580 -0.044 RESID 84 (L): N 123.070 123.070 117.398 5.672 RESID 84 (L): HA 1.917 1.917 2.793 -0.876 RESID 84 (L): CA 58.261 58.261 57.280 0.981 RESID 84 (L): CB 42.544 42.544 40.975 1.569 RESID 85 (L): N 117.940 117.940 119.381 -1.441 RESID 85 (L): HA 3.463 3.463 3.814 -0.351 RESID 85 (L): CA 57.522 57.522 57.884 -0.362 RESID 85 (L): CB 41.242 41.242 41.202 0.041 RESID 86 (E): N 115.782 115.782 116.921 -1.139 RESID 86 (E): HA 3.540 3.540 3.942 -0.402 RESID 86 (E): CA 58.943 58.943 58.545 0.398 RESID 86 (E): CB 29.561 29.561 29.542 0.019 RESID 87 (F): N 120.966 120.966 119.751 1.215 RESID 87 (F): HA 4.122 4.122 4.163 -0.041 RESID 87 (F): CA 62.090 62.090 60.295 1.795 RESID 87 (F): CB 39.310 39.310 39.469 -0.159 RESID 88 (Y): N 116.579 116.579 117.797 -1.218 RESID 88 (Y): HA 4.933 4.933 4.161 0.772 RESID 88 (Y): CA 61.333 61.333 59.219 2.114 RESID 88 (Y): CB 36.539 36.539 37.122 -0.583 RESID 89 (K): N 117.844 117.844 118.825 -0.981 RESID 89 (K): HA 4.466 4.466 4.001 0.465 RESID 89 (K): CA 59.486 59.486 58.779 0.707 RESID 89 (K): CB 34.523 34.523 32.617 1.907 RESID 90 (I): N 110.972 110.972 110.602 0.370 RESID 90 (I): HA 4.181 4.181 4.018 0.163 RESID 90 (I): CA 60.516 60.516 61.822 -1.306 RESID 90 (I): CB 39.979 39.979 38.001 1.978 RESID 91 (H): N 118.555 118.555 119.957 -1.402 RESID 91 (H): HA 4.357 4.357 4.424 -0.067 RESID 91 (H): CA 55.066 55.066 56.008 -0.942 RESID 91 (H): CB 29.756 29.756 31.455 -1.699 RESID 92 (Y): N 118.135 118.135 114.529 3.606 RESID 92 (Y): HA 4.131 4.131 4.223 -0.092 RESID 92 (Y): CA 58.627 58.627 58.424 0.203 RESID 92 (Y): CB 39.481 39.481 36.068 3.413 RESID 93 (L): N 123.572 123.572 121.312 2.260 RESID 93 (L): HA 4.104 4.104 4.125 -0.021 RESID 93 (L): CA 56.381 56.381 56.070 0.311 RESID 93 (L): CB 38.896 38.896 42.494 -3.598 RESID 94 (D): N 118.194 118.194 113.429 4.765 RESID 94 (D): HA 4.940 4.940 4.702 0.238 RESID 94 (D): CA 56.235 56.235 54.383 1.852 RESID 94 (D): CB 42.078 42.078 41.100 0.978 RESID 95 (T): N 104.844 104.844 116.345 -11.501 RESID 95 (T): HA 4.318 4.318 3.879 0.439 RESID 95 (T): CA 60.756 60.756 64.693 -3.937 RESID 95 (T): CB 71.058 71.058 68.586 2.472 RESID 96 (T): N 116.785 116.785 114.295 2.490 RESID 96 (T): HA 5.129 5.129 4.849 0.280 RESID 96 (T): CA 60.762 60.762 59.996 0.766 RESID 96 (T): CB 71.425 71.425 70.024 1.401 RESID 97 (T): N 114.324 114.324 114.040 0.284 RESID 97 (T): CA 60.383 60.383 59.551 0.832 RESID 97 (T): CB 70.415 70.415 70.435 -0.020 RESID 98 (L): N 116.669 116.669 122.378 -5.709 RESID 98 (L): HA 4.250 4.250 4.045 0.205 RESID 98 (L): CA 54.914 54.914 54.959 -0.045 RESID 98 (L): CB 41.172 41.172 40.168 1.004 RESID 99 (I): N 122.921 122.921 121.962 0.959 RESID 99 (I): HA 4.415 4.415 4.136 0.279 RESID 99 (I): CA 62.183 62.183 61.733 0.450 RESID 99 (I): CB 40.252 40.252 38.757 1.496 RESID 100 (E): N 114.120 114.120 114.442 -0.322 RESID 100 (E): CA 52.910 52.910 53.214 -0.304 RESID 100 (E): CB 31.155 31.155 31.093 0.062 RESID 101 (P): HA 4.952 4.952 3.962 0.990 RESID 101 (P): CA 53.312 53.312 61.744 -8.432 RESID 101 (P): CB 31.598 31.598 32.227 -0.629 RESID 102 (A): N 125.844 125.844 124.443 1.401 RESID 102 (A): HA 4.516 4.516 4.260 0.256 RESID 102 (A): CA 49.852 49.852 50.137 -0.285 RESID 102 (A): CB 17.829 17.829 18.523 -0.694 RESID 103 (P): HA 4.283 4.283 4.336 -0.053 RESID 103 (P): CA 62.435 62.435 63.090 -0.655 RESID 103 (P): CB 32.145 32.145 32.115 0.030 RESID 104 (R): HA 4.004 4.004 4.244 -0.240 RESID 104 (R): CA 56.660 56.660 55.966 0.694 RESID 106 (P): CA 57.867 57.867 63.526 -5.659 RESID 106 (P): CB 31.942 31.942 31.660 0.282 RESID 107 (S): N 121.197 121.197 120.836 0.361 RESID 107 (S): CA 61.772 61.772 55.515 6.257 RESID 107 (S): CB 63.234 63.234 63.288 -0.055 RESID 109 (P): CA 62.638 62.638 62.926 -0.288 RESID 109 (P): CB 30.970 30.970 32.293 -1.323 RESID 110 (M): N 120.729 120.729 125.357 -4.628 RESID 110 (M): CA 55.310 55.310 56.784 -1.474 RESID 110 (M): CB 32.202 32.202 33.512 -1.310 RESID 111 (G): N 110.164 110.164 108.681 1.483 RESID 111 (G): CA 44.951 44.951 44.493 0.458 RESID 112 (S): N 116.751 116.751 117.966 -1.215 RESID 112 (S): CA 55.948 55.948 57.801 -1.853 RESID 112 (S): CB 62.745 62.745 64.039 -1.294 RESID 114 (S): N 119.093 119.093 113.824 5.269 RESID 114 (S): CA 58.005 58.005 57.489 0.516 RESID 114 (S): CB 63.169 63.169 64.566 -1.397 RESID 115 (A): N 126.823 126.823 124.258 2.565 RESID 115 (A): CA 51.561 51.561 53.637 -2.076 RESID 115 (A): CB 17.714 17.714 17.097 0.617 RESID 120 (T): N 113.858 113.858 117.531 -3.673 RESID 120 (T): CA 61.215 61.215 63.453 -2.238 RESID 120 (T): CB 69.508 69.508 67.013 2.496 RESID 121 (A): N 125.807 125.807 125.546 0.261 RESID 121 (A): CA 52.281 52.281 52.743 -0.462 RESID 121 (A): CB 18.623 18.623 20.758 -2.135 RESID 123 (D): N 120.411 120.411 122.062 -1.651 RESID 123 (D): CA 54.167 54.167 54.721 -0.554 RESID 123 (D): CB 40.695 40.695 40.507 0.188 RESID 124 (N): N 118.149 118.149 123.374 -5.225 RESID 124 (N): CA 52.771 52.771 52.503 0.268 RESID 124 (N): CB 38.304 38.304 37.221 1.083 RESID 125 (L): N 121.358 121.358 120.206 1.152 RESID 125 (L): CA 54.428 54.428 55.927 -1.499 RESID 125 (L): CB 41.350 41.350 40.702 0.648 RESID 126 (E): N 122.408 122.408 120.155 2.253 RESID 126 (E): CA 54.855 54.855 56.164 -1.310 RESID 126 (E): CB 30.472 30.472 30.682 -0.210 RESID 127 (Y): N 122.790 122.790 120.531 2.259 RESID 127 (Y): CA 56.528 56.528 58.015 -1.487 RESID 127 (Y): CB 40.982 40.982 39.996 0.986 RESID 128 (V): N 112.454 112.454 124.261 -11.807 RESID 128 (V): CA 57.940 57.940 60.632 -2.692 RESID 128 (V): CB 34.935 34.935 35.195 -0.260 RESID 129 (R): N 120.378 120.378 124.988 -4.610 RESID 129 (R): CA 52.534 52.534 53.511 -0.977 RESID 129 (R): CB 32.942 32.942 33.271 -0.329 RESID 130 (T): N 116.642 116.642 110.893 5.749 RESID 130 (T): CA 60.618 60.618 60.516 0.102 RESID 130 (T): CB 69.170 69.170 71.032 -1.862 RESID 131 (L): N 122.909 122.909 123.045 -0.136 RESID 131 (L): CA 55.122 55.122 56.007 -0.885 RESID 131 (L): CB 43.108 43.108 42.738 0.370 RESID 132 (Y): N 112.904 112.904 119.106 -6.202 RESID 132 (Y): CA 54.230 54.230 60.032 -5.802 RESID 132 (Y): CB 42.672 42.672 39.213 3.459 RESID 133 (D): N 118.068 118.068 120.099 -2.031 RESID 133 (D): CA 54.351 54.351 55.395 -1.044 RESID 133 (D): CB 41.241 41.241 39.693 1.548 RESID 134 (F): N 121.035 121.035 123.822 -2.787 RESID 134 (F): CA 52.552 52.552 54.894 -2.342 RESID 134 (F): CB 41.217 41.217 42.567 -1.350 RESID 137 (N): N 119.181 119.181 116.026 3.155 RESID 137 (N): CA 44.670 44.670 53.535 -8.865 RESID 138 (D): N 120.719 120.719 115.918 4.801 RESID 138 (D): CA 52.992 52.992 55.632 -2.640 RESID 139 (A): N 124.259 124.259 119.262 4.997 RESID 139 (A): CA 54.513 54.513 53.986 0.527 RESID 139 (A): CB 18.045 18.045 17.950 0.095 RESID 140 (E): N 115.408 115.408 114.262 1.146 RESID 140 (E): CA 56.181 56.181 56.738 -0.557 RESID 140 (E): CB 28.619 28.619 30.731 -2.112 RESID 141 (D): N 121.886 121.886 121.462 0.424 RESID 141 (D): CA 54.736 54.736 53.577 1.159 RESID 141 (D): CB 41.305 41.305 43.449 -2.144 RESID 142 (L): N 127.676 127.676 125.587 2.089 RESID 142 (L): CA 50.955 50.955 52.832 -1.877 RESID 142 (L): CB 42.343 42.343 43.614 -1.272 RESID 144 (F): N 114.466 114.466 121.565 -7.099 RESID 144 (F): CA 55.543 55.543 55.233 0.309 RESID 144 (F): CB 40.581 40.581 41.013 -0.432 RESID 145 (K): N 121.343 121.343 119.741 1.602 RESID 145 (K): CA 53.043 53.043 53.944 -0.902 RESID 145 (K): CB 33.804 33.804 35.128 -1.324 RESID 146 (K): N 123.398 123.398 118.911 4.487 RESID 146 (K): CA 57.883 57.883 57.415 0.468 RESID 146 (K): CB 32.008 32.008 32.591 -0.583 RESID 148 (E): N 121.385 121.385 120.931 0.454 RESID 148 (E): CA 56.867 56.867 54.014 2.853 RESID 148 (E): CB 31.649 31.649 31.848 -0.199 RESID 149 (I): N 120.191 120.191 123.667 -3.476 RESID 149 (I): CA 58.621 58.621 60.175 -1.554 RESID 149 (I): CB 36.952 36.952 38.068 -1.116 RESID 150 (L): N 126.835 126.835 125.018 1.817 RESID 150 (L): CA 51.967 51.967 52.771 -0.804 RESID 150 (L): CB 44.182 44.182 45.383 -1.201 RESID 152 (I): N 125.048 125.048 128.923 -3.875 RESID 152 (I): CA 58.331 58.331 59.945 -1.614 RESID 152 (I): CB 34.093 34.093 34.724 -0.631 RESID 154 (E): N 117.382 117.382 115.086 2.296 RESID 154 (E): CA 55.289 55.289 54.844 0.445 RESID 154 (E): CB 32.842 32.842 32.666 0.176 RESID 155 (K): N 121.274 121.274 123.294 -2.020 RESID 155 (K): CA 53.022 53.022 52.483 0.539 RESID 155 (K): CB 32.663 32.663 33.540 -0.877 RESID 157 (E): CA 53.785 53.785 54.466 -0.681 RESID 157 (E): CB 32.685 32.685 30.853 1.832 RESID 158 (E): N 117.530 117.530 120.289 -2.759 RESID 158 (E): CA 59.044 59.044 58.949 0.095 RESID 158 (E): CB 29.706 29.706 29.850 -0.144 RESID 159 (Q): N 110.990 110.990 118.984 -7.994 RESID 159 (Q): CA 54.942 54.942 57.328 -2.386 RESID 159 (Q): CB 28.572 28.572 29.139 -0.567 RESID 160 (W): N 120.001 120.001 118.403 1.598 RESID 160 (W): CA 56.175 56.175 55.862 0.313 RESID 160 (W): CB 31.796 31.796 32.071 -0.275 RESID 161 (W): N 120.704 120.704 122.059 -1.355 RESID 161 (W): CA 51.889 51.889 54.295 -2.406 RESID 161 (W): CB 32.772 32.772 31.418 1.355 RESID 162 (S): N 115.780 115.780 120.228 -4.448 RESID 162 (S): CA 57.011 57.011 58.769 -1.758 RESID 162 (S): CB 63.948 63.948 63.088 0.860 RESID 163 (A): N 130.675 130.675 128.539 2.136 RESID 163 (A): CA 50.029 50.029 49.965 0.064 RESID 163 (A): CB 25.500 25.500 22.731 2.769 RESID 164 (R): N 117.594 117.594 118.050 -0.456 RESID 164 (R): CA 52.975 52.975 53.490 -0.515 RESID 164 (R): CB 34.260 34.260 33.090 1.170 RESID 165 (N): N 123.886 123.886 121.762 2.124 RESID 165 (N): CA 50.332 50.332 52.026 -1.694 RESID 165 (N): CB 39.487 39.487 39.487 0.000 RESID 166 (K): N 118.469 118.469 119.893 -1.424 RESID 166 (K): CA 58.430 58.430 58.730 -0.300 RESID 166 (K): CB 30.918 30.918 31.789 -0.871 RESID 167 (D): N 118.177 118.177 112.979 5.198 RESID 167 (D): CA 54.212 54.212 55.597 -1.385 RESID 167 (D): CB 41.178 41.178 40.956 0.222 RESID 168 (G): N 107.922 107.922 106.384 1.538 RESID 168 (G): CA 44.783 44.783 45.184 -0.402 RESID 169 (R): N 124.284 124.284 120.413 3.871 RESID 169 (R): CA 56.106 56.106 55.286 0.820 RESID 169 (R): CB 29.648 29.648 32.082 -2.434 RESID 171 (G): N 112.491 112.491 111.338 1.153 RESID 171 (G): CA 45.361 45.361 45.192 0.169 RESID 172 (M): N 117.288 117.288 120.442 -3.154 RESID 172 (M): CA 53.536 53.536 57.184 -3.647 RESID 172 (M): CB 30.838 30.838 33.695 -2.857 RESID 173 (I): N 113.348 113.348 117.787 -4.439 RESID 173 (I): CA 56.284 56.284 57.626 -1.342 RESID 173 (I): CB 40.870 40.870 40.193 0.677 RESID 174 (P): CA 66.290 66.290 61.023 5.268 RESID 174 (P): CB 28.993 28.993 30.911 -1.918 RESID 175 (V): N 127.997 127.997 123.832 4.165 RESID 175 (V): CA 59.356 59.356 67.659 -8.303 RESID 177 (Y): N 115.832 115.832 115.190 0.642 RESID 177 (Y): CA 56.756 56.756 57.004 -0.248 RESID 177 (Y): CB 37.507 37.507 39.024 -1.517 RESID 178 (V): N 111.416 111.416 114.794 -3.378 RESID 178 (V): CA 58.307 58.307 59.432 -1.125 RESID 178 (V): CB 34.602 34.602 34.146 0.456 RESID 179 (E): N 118.608 118.608 120.261 -1.653 RESID 179 (E): CA 53.114 53.114 56.157 -3.043 RESID 179 (E): CB 32.712 32.712 30.523 2.189 RESID 180 (K): N 124.230 124.230 119.756 4.474 RESID 180 (K): CA 57.318 57.318 55.872 1.446 RESID 180 (K): CB 31.675 31.675 32.616 -0.941 RESID 181 (L): N 125.291 125.291 125.315 -0.024 RESID 181 (L): CA 54.470 54.470 57.870 -3.400 RESID 181 (L): CB 41.625 41.625 41.780 -0.155 RESID 182 (V): N 123.378 123.378 110.698 12.680 RESID 182 (V): CA 61.613 61.613 62.796 -1.183 RESID 182 (V): CB 32.085 32.085 32.142 -0.057 RESID 183 (R): N 125.862 125.862 119.741 6.121 RESID 183 (R): CA 57.801 57.801 58.467 -0.666 RESID 183 (R): CB 30.091 30.091 29.242 0.848 RESID 185 (S): N 116.511 116.511 124.250 -7.739 RESID 185 (S): CA 58.428 58.428 57.785 0.643 RESID 185 (S): CB 69.737 69.737 63.204 6.533 RESID 190 (H): CA 54.229 54.229 55.145 -0.916 RESID 190 (H): CB 35.112 35.112 30.920 4.192 RESID 191 (G): N 109.535 109.535 112.533 -2.998 RESID 191 (G): CA 45.227 45.227 44.948 0.279 RESID 192 (N): N 118.891 118.891 121.400 -2.509 RESID 192 (N): HA 4.312 4.312 4.565 -0.253 RESID 192 (N): CA 57.787 57.787 52.896 4.891 RESID 193 (R): N 120.781 120.781 125.170 -4.389 RESID 197 (S): HA 4.382 4.382 4.517 -0.135 RESID 197 (S): CA 58.661 58.661 57.599 1.062 RESID 197 (S): CB 62.966 62.966 61.682 1.284 RESID 198 (Y): N 121.459 121.459 121.454 0.005 RESID 198 (Y): HA 4.544 4.544 4.725 -0.181 RESID 198 (Y): CA 58.061 58.061 56.303 1.758 RESID 198 (Y): CB 38.732 38.732 37.459 1.273 RESID 199 (G): N 110.072 110.072 112.479 -2.407 RESID 199 (G): CA 45.218 45.218 44.962 0.256 RESID 200 (I): N 121.539 121.539 119.985 1.554 RESID 200 (I): CA 58.102 58.102 58.412 -0.310 RESID 200 (I): CB 37.760 37.760 40.364 -2.603 RESID 201 (P): CA 53.893 53.893 62.607 -8.714 RESID 201 (P): CB 29.042 29.042 32.344 -3.302 RESID 202 (E): N 122.461 122.461 119.385 3.076 RESID 202 (E): CA 62.490 62.490 54.957 7.533 RESID 202 (E): CB 31.170 31.170 29.404 1.766 RESID 203 (P): CA 62.803 62.803 63.828 -1.025 RESID 203 (P): CB 31.220 31.220 32.104 -0.884 RESID 204 (A): N 123.314 123.314 119.256 4.058 RESID 204 (A): HA 4.182 4.182 3.907 0.275 RESID 204 (A): CA 52.675 52.675 53.571 -0.896 RESID 204 (A): CB 19.451 19.451 17.735 1.716 RESID 205 (H): N 117.874 117.874 119.889 -2.015 RESID 209 (Q): N 119.785 119.785 120.244 -0.459 RESID 209 (Q): CA 61.474 61.474 54.217 7.257 RESID 209 (Q): CB 32.039 32.039 29.033 3.006 RESID 210 (P): HA 4.338 4.338 4.461 -0.123 RESID 210 (P): CA 63.538 63.538 63.078 0.460 RESID 211 (Q): N 119.284 119.284 121.759 -2.475 RESID 211 (Q): HA 4.377 4.377 4.424 -0.047 RESID 211 (Q): CA 55.859 55.859 56.033 -0.174 RESID 211 (Q): CB 29.577 29.577 30.327 -0.750 RESID 212 (T): CB 69.890 69.890 69.734 0.156 RESID 213 (T): N 108.487 108.487 124.275 -15.788 RESID 213 (T): CA 61.236 61.236 64.064 -2.828 RESID 213 (T): CB 69.091 69.091 69.101 -0.010 RESID 214 (T): N 119.432 119.432 122.650 -3.218 RESID 214 (T): CA 59.425 59.425 58.700 0.725 RESID 214 (T): CB 69.251 69.251 69.408 -0.157 RESID 215 (P): HA 4.361 4.361 4.697 -0.336 RESID 215 (P): CA 63.320 63.320 62.754 0.566 RESID 215 (P): CB 31.918 31.918 32.054 -0.136 RESID 216 (L): N 121.605 121.605 127.071 -5.466 RESID 216 (L): CA 52.203 52.203 53.843 -1.640 RESID 216 (L): CB 42.451 42.451 43.281 -0.830 RESID 217 (P): HA 4.398 4.398 4.899 -0.501 RESID 217 (P): CA 62.984 62.984 63.213 -0.229 RESID 217 (P): CB 31.968 31.968 32.503 -0.535 RESID 218 (A): N 124.044 124.044 122.242 1.802 RESID 218 (A): HA 4.309 4.309 4.465 -0.156 RESID 218 (A): CA 52.379 52.379 51.685 0.694 RESID 218 (A): CB 19.245 19.245 20.512 -1.267 RESID 219 (V): N 118.897 118.897 123.102 -4.205 RESID 219 (V): HA 4.142 4.142 4.243 -0.101 RESID 219 (V): CA 62.102 62.102 62.144 -0.042 RESID 219 (V): CB 32.923 32.923 31.561 1.362 RESID 220 (S): N 119.045 119.045 120.967 -1.922 RESID 220 (S): HA 4.435 4.435 4.302 0.133 RESID 220 (S): CA 58.436 58.436 59.007 -0.571 RESID 220 (S): CB 63.938 63.938 63.351 0.587 RESID 221 (G): N 110.998 110.998 112.453 -1.455 RESID 221 (G): CA 45.286 45.286 45.192 0.094 RESID 222 (S): N 115.516 115.516 117.134 -1.618 RESID 222 (S): HA 4.763 4.763 4.725 0.038 RESID 222 (S): CA 56.407 56.407 57.172 -0.765 RESID 222 (S): CB 64.090 64.090 63.977 0.112 RESID 223 (P): HA 4.417 4.417 4.537 -0.120 RESID 223 (P): CA 63.805 63.805 62.758 1.047 RESID 223 (P): CB 32.081 32.081 32.086 -0.005 RESID 224 (G): N 109.177 109.177 109.290 -0.113 RESID 224 (G): CA 45.182 45.182 44.475 0.707 RESID 225 (A): N 123.624 123.624 124.517 -0.893 RESID 225 (A): CA 51.878 51.878 54.064 -2.186 RESID 225 (A): CB 19.169 19.169 17.565 1.604 RESID 226 (A): N 123.209 123.209 124.661 -1.452 RESID 226 (A): HA 4.350 4.350 4.436 -0.086 RESID 226 (A): CA 52.535 52.535 50.734 1.801 RESID 226 (A): CB 19.171 19.171 18.683 0.488 RESID 227 (I): N 120.082 120.082 118.828 1.254 RESID 227 (I): HA 4.177 4.177 3.661 0.516 RESID 227 (I): CA 61.018 61.018 63.509 -2.491 RESID 227 (I): CB 38.872 38.872 35.923 2.949 RESID 228 (T): N 117.201 117.201 116.042 1.159 RESID 228 (T): HA 4.187 4.187 4.759 -0.572 RESID 228 (T): CA 57.639 57.639 58.369 -0.730 RESID 228 (T): CB 69.945 69.945 71.020 -1.075 RESID 229 (P): HA 4.409 4.409 4.414 -0.005 RESID 229 (P): CA 62.815 62.815 63.145 -0.330 RESID 229 (P): CB 32.179 32.179 31.203 0.976 RESID 230 (L): N 123.595 123.595 127.397 -3.802 RESID 230 (L): HA 4.595 4.595 4.518 0.077 RESID 230 (L): CA 53.030 53.030 52.670 0.360 RESID 230 (L): CB 41.725 41.725 41.753 -0.028 RESID 231 (P): HA 4.424 4.424 4.575 -0.151 RESID 231 (P): CA 63.144 63.144 62.752 0.392 RESID 231 (P): CB 32.082 32.082 30.221 1.861 RESID 232 (S): N 115.140 115.140 118.820 -3.680 RESID 232 (S): HA 4.492 4.492 4.188 0.304 RESID 232 (S): CA 58.152 58.152 60.462 -2.310 RESID 232 (S): CB 64.017 64.017 63.253 0.764 RESID 233 (T): N 115.138 115.138 111.924 3.214 RESID 233 (T): HA 4.403 4.403 4.435 -0.032 RESID 233 (T): CA 61.889 61.889 62.046 -0.157 RESID 233 (T): CB 69.451 69.451 69.157 0.294 RESID 234 (Q): N 122.022 122.022 118.931 3.091 RESID 234 (Q): HA 4.295 4.295 3.841 0.454 RESID 234 (Q): CA 56.382 56.382 57.245 -0.863 RESID 234 (Q): CB 29.506 29.506 27.706 1.800 RESID 235 (N): N 119.590 119.590 114.926 4.664 RESID 235 (N): HA 4.775 4.775 4.437 0.338 RESID 235 (N): CA 53.191 53.191 55.380 -2.189 RESID 235 (N): CB 39.307 39.307 37.495 1.812 RESID 236 (G): N 109.407 109.407 108.340 1.067 RESID 236 (G): CA 44.727 44.727 44.535 0.192 RESID 237 (P): HA 4.398 4.398 4.329 0.069 RESID 237 (P): CA 62.860 62.860 62.892 -0.032 RESID 237 (P): CB 32.417 32.417 31.675 0.742 RESID 238 (V): N 120.579 120.579 123.779 -3.200 RESID 238 (V): HA 4.195 4.195 4.074 0.121 RESID 238 (V): CA 61.173 61.173 61.809 -0.635 RESID 238 (V): CB 34.301 34.301 33.123 1.178 RESID 239 (F): N 123.541 123.541 123.655 -0.114 RESID 239 (F): HA 5.488 5.488 5.138 0.350 RESID 239 (F): CA 57.022 57.022 56.265 0.757 RESID 239 (F): CB 42.509 42.509 41.791 0.718 RESID 240 (A): N 120.910 120.910 124.815 -3.905 RESID 240 (A): HA 5.246 5.246 5.704 -0.458 RESID 240 (A): CA 50.223 50.223 49.747 0.476 RESID 240 (A): CB 23.672 23.672 22.919 0.753 RESID 241 (K): N 121.243 121.243 121.883 -0.640 RESID 241 (K): HA 5.381 5.381 5.453 -0.072 RESID 241 (K): CA 53.648 53.648 54.592 -0.944 RESID 241 (K): CB 35.387 35.387 35.990 -0.603 RESID 242 (A): N 126.865 126.865 130.450 -3.585 RESID 242 (A): HA 4.777 4.777 4.631 0.146 RESID 242 (A): CA 52.722 52.722 52.013 0.709 RESID 242 (A): CB 19.246 19.246 19.331 -0.085 RESID 243 (I): N 118.787 118.787 117.375 1.412 RESID 243 (I): HA 4.454 4.454 4.148 0.306 RESID 243 (I): CA 60.613 60.613 61.900 -1.287 RESID 243 (I): CB 39.232 39.232 38.042 1.190 RESID 244 (Q): N 121.635 121.635 118.032 3.603 RESID 244 (Q): HA 4.283 4.283 4.489 -0.206 RESID 244 (Q): CA 54.750 54.750 53.567 1.183 RESID 244 (Q): CB 32.262 32.262 33.108 -0.846 RESID 245 (K): N 124.348 124.348 122.210 2.138 RESID 245 (K): HA 3.962 3.962 4.629 -0.667 RESID 245 (K): CA 56.413 56.413 55.913 0.500 RESID 245 (K): CB 33.822 33.822 33.451 0.371 RESID 246 (R): N 127.188 127.188 128.752 -1.564 RESID 246 (R): HA 4.662 4.662 4.622 0.040 RESID 246 (R): CA 56.006 56.006 55.358 0.648 RESID 246 (R): CB 32.987 32.987 32.834 0.153 RESID 247 (V): HA 4.518 4.518 4.594 -0.076 RESID 247 (V): CA 59.559 59.559 58.520 1.039 RESID 248 (P): HA 4.329 4.329 4.535 -0.206 RESID 248 (P): CA 62.064 62.064 62.368 -0.304 RESID 248 (P): CB 33.002 33.002 33.202 -0.200 RESID 249 (C): HA 4.260 4.260 4.396 -0.136 RESID 249 (C): CA 55.886 55.886 57.587 -1.701 RESID 249 (C): CB 34.146 34.146 26.761 7.385 RESID 250 (A): HA 3.927 3.927 3.648 0.279 RESID 250 (A): CA 54.881 54.881 54.178 0.703 RESID 250 (A): CB 18.442 18.442 16.523 1.919 RESID 251 (Y): N 110.680 110.680 118.301 -7.621 RESID 251 (Y): HA 4.490 4.490 4.593 -0.103 RESID 251 (Y): CA 56.770 56.770 58.966 -2.196 RESID 251 (Y): CB 37.208 37.208 39.414 -2.206 RESID 252 (D): N 121.861 121.861 112.942 8.919 RESID 252 (D): HA 4.760 4.760 4.533 0.227 RESID 252 (D): CA 52.807 52.807 54.424 -1.617 RESID 252 (D): CB 40.449 40.449 40.874 -0.425 RESID 253 (K): N 123.166 123.166 120.314 2.852 RESID 253 (K): HA 4.265 4.265 4.101 0.164 RESID 253 (K): CA 57.598 57.598 57.160 0.438 RESID 253 (K): CB 32.102 32.102 30.346 1.756 RESID 254 (T): N 108.359 108.359 104.745 3.614 RESID 254 (T): HA 4.514 4.514 3.830 0.684 RESID 254 (T): CA 61.588 61.588 63.992 -2.404 RESID 254 (T): CB 69.820 69.820 66.886 2.934 RESID 255 (A): N 124.773 124.773 122.988 1.785 RESID 255 (A): HA 4.511 4.511 4.830 -0.319 RESID 255 (A): CA 51.921 51.921 50.315 1.606 RESID 255 (A): CB 20.296 20.296 19.976 0.320 RESID 256 (L): N 124.291 124.291 126.419 -2.128 RESID 256 (L): HA 4.328 4.328 4.403 -0.075 RESID 256 (L): CA 54.102 54.102 54.301 -0.199 RESID 256 (L): CB 44.665 44.665 43.432 1.233 RESID 257 (A): N 129.605 129.605 129.823 -0.218 RESID 257 (A): HA 4.446 4.446 4.676 -0.230 RESID 257 (A): CA 51.731 51.731 52.303 -0.572 RESID 257 (A): CB 19.140 19.140 18.739 0.401 RESID 258 (L): N 119.314 119.314 126.467 -7.153 RESID 258 (L): HA 4.783 4.783 4.766 0.017 RESID 258 (L): CA 53.748 53.748 53.940 -0.192 RESID 258 (L): CB 46.415 46.415 45.049 1.366 RESID 259 (E): N 123.840 123.840 123.638 0.202 RESID 259 (E): HA 4.437 4.437 4.878 -0.441 RESID 259 (E): CA 53.556 53.556 53.678 -0.122 RESID 259 (E): CB 31.199 31.199 31.959 -0.760 RESID 260 (V): N 122.142 122.142 116.288 5.854 RESID 260 (V): HA 2.925 2.925 4.102 -1.177 RESID 260 (V): CA 65.971 65.971 63.193 2.778 RESID 260 (V): CB 30.788 30.788 31.599 -0.812 RESID 261 (G): N 116.007 116.007 114.951 1.056 RESID 261 (G): CA 44.670 44.670 45.565 -0.895 RESID 262 (D): N 121.962 121.962 119.707 2.255 RESID 262 (D): HA 4.410 4.410 4.945 -0.535 RESID 262 (D): CA 55.989 55.989 52.620 3.369 RESID 262 (D): CB 41.819 41.819 43.156 -1.337 RESID 263 (I): N 121.474 121.474 123.759 -2.285 RESID 263 (I): HA 4.691 4.691 4.687 0.004 RESID 263 (I): CA 60.106 60.106 59.554 0.552 RESID 263 (I): CB 36.987 36.987 37.882 -0.895 RESID 264 (V): N 128.739 128.739 129.090 -0.351 RESID 264 (V): HA 4.338 4.338 4.161 0.177 RESID 264 (V): CA 60.119 60.119 61.269 -1.150 RESID 264 (V): CB 34.541 34.541 32.113 2.428 RESID 265 (K): N 128.128 128.128 130.395 -2.267 RESID 265 (K): HA 4.343 4.343 4.066 0.277 RESID 265 (K): CA 55.549 55.549 55.602 -0.053 RESID 265 (K): CB 33.148 33.148 32.121 1.026 RESID 266 (V): N 129.602 129.602 127.142 2.460 RESID 266 (V): HA 4.316 4.316 4.290 0.026 RESID 266 (V): CA 63.648 63.648 61.683 1.965 RESID 266 (V): CB 31.499 31.499 33.567 -2.068 RESID 267 (T): N 120.014 120.014 125.246 -5.232 RESID 267 (T): HA 4.297 4.297 4.504 -0.207 RESID 267 (T): CA 62.574 62.574 63.099 -0.525 RESID 267 (T): CB 68.707 68.707 69.579 -0.872 RESID 268 (R): N 120.869 120.869 122.843 -1.974 RESID 268 (R): HA 4.257 4.257 4.693 -0.436 RESID 268 (R): CA 57.117 57.117 54.175 2.942 RESID 268 (R): CB 33.829 33.829 30.880 2.949 RESID 269 (M): N 125.443 125.443 122.999 2.444 RESID 269 (M): HA 3.196 3.196 4.392 -1.196 RESID 269 (M): CA 53.970 53.970 54.631 -0.661 RESID 269 (M): CB 32.676 32.676 34.216 -1.540 RESID 270 (N): N 119.118 119.118 124.158 -5.040 RESID 270 (N): HA 4.634 4.634 4.997 -0.363 RESID 270 (N): CA 53.644 53.644 52.208 1.436 RESID 270 (N): CB 39.845 39.845 40.049 -0.204 RESID 271 (I): N 122.517 122.517 119.599 2.918 RESID 271 (I): HA 4.108 4.108 4.079 0.029 RESID 271 (I): CA 62.604 62.604 62.123 0.481 RESID 271 (I): CB 38.198 38.198 37.473 0.725 RESID 272 (N): HA 4.527 4.527 4.650 -0.123 RESID 272 (N): CA 53.225 53.225 53.577 -0.352 RESID 272 (N): CB 37.565 37.565 38.888 -1.323 RESID 273 (G): N 107.075 107.075 107.902 -0.827 RESID 273 (G): CA 45.635 45.635 44.805 0.830 RESID 274 (Q): N 120.689 120.689 122.875 -2.186 RESID 274 (Q): HA 4.551 4.551 4.190 0.361 RESID 274 (Q): CA 54.556 54.556 55.218 -0.662 RESID 274 (Q): CB 28.572 28.572 28.632 -0.060 RESID 275 (W): N 125.527 125.527 123.749 1.778 RESID 275 (W): HA 4.853 4.853 4.754 0.099 RESID 275 (W): CA 54.454 54.454 54.224 0.230 RESID 275 (W): CB 32.069 32.069 31.114 0.955 RESID 276 (E): N 119.052 119.052 119.525 -0.473 RESID 276 (E): HA 5.190 5.190 5.671 -0.481 RESID 276 (E): CA 54.288 54.288 55.278 -0.990 RESID 276 (E): CB 33.643 33.643 32.962 0.681 RESID 277 (G): N 111.446 111.446 111.217 0.229 RESID 277 (G): CA 46.723 46.723 44.240 2.483 RESID 278 (E): N 117.774 117.774 124.425 -6.651 RESID 278 (E): HA 5.761 5.761 4.573 1.188 RESID 278 (E): CA 54.131 54.131 55.686 -1.555 RESID 278 (E): CB 34.534 34.534 29.613 4.921 RESID 279 (V): N 123.844 123.844 123.607 0.237 RESID 279 (V): HA 4.457 4.457 4.278 0.179 RESID 279 (V): CA 61.400 61.400 60.113 1.287 RESID 279 (V): CB 34.674 34.674 34.035 0.638 RESID 280 (N): N 126.059 126.059 120.486 5.573 RESID 280 (N): HA 4.426 4.426 4.463 -0.037 RESID 280 (N): CA 54.415 54.415 55.786 -1.371 RESID 280 (N): CB 37.888 37.888 38.273 -0.385 RESID 281 (G): N 104.651 104.651 106.643 -1.992 RESID 281 (G): CA 45.638 45.638 45.299 0.339 RESID 282 (R): N 122.578 122.578 115.671 6.907 RESID 282 (R): HA 4.587 4.587 4.387 0.200 RESID 282 (R): CA 55.271 55.271 55.187 0.084 RESID 282 (R): CB 31.757 31.757 30.882 0.875 RESID 283 (K): N 121.650 121.650 121.055 0.595 RESID 283 (K): HA 5.564 5.564 5.556 0.008 RESID 283 (K): CA 54.693 54.693 55.149 -0.456 RESID 283 (K): CB 36.040 36.040 34.126 1.914 RESID 284 (G): CA 46.011 46.011 45.204 0.807 RESID 285 (L): N 119.679 119.679 121.528 -1.849 RESID 285 (L): HA 5.718 5.718 5.754 -0.036 RESID 285 (L): CA 53.656 53.656 53.944 -0.288 RESID 285 (L): CB 44.813 44.813 43.770 1.043 RESID 286 (F): N 118.836 118.836 118.375 0.461 RESID 286 (F): HA 4.991 4.991 5.071 -0.080 RESID 286 (F): CA 55.362 55.362 54.821 0.541 RESID 286 (F): CB 38.787 38.787 40.002 -1.215 RESID 287 (P): HA 4.757 4.757 4.340 0.417 RESID 287 (P): CA 61.416 61.416 61.959 -0.543 RESID 287 (P): CB 31.718 31.718 31.646 0.072 RESID 288 (F): HA 3.384 3.384 4.011 -0.626 RESID 288 (F): CA 59.474 59.474 60.381 -0.907 RESID 288 (F): CB 34.987 34.987 36.848 -1.861 RESID 289 (T): N 107.955 107.955 113.973 -6.018 RESID 289 (T): HA 3.589 3.589 4.000 -0.411 RESID 289 (T): CA 62.243 62.243 65.109 -2.866 RESID 289 (T): CB 69.485 69.485 67.702 1.783 RESID 290 (H): N 119.228 119.228 119.367 -0.139 RESID 290 (H): HA 4.196 4.196 4.691 -0.495 RESID 290 (H): CA 57.635 57.635 56.600 1.034 RESID 290 (H): CB 30.329 30.329 31.185 -0.856 RESID 291 (V): N 110.180 110.180 111.901 -1.721 RESID 291 (V): HA 5.432 5.432 4.819 0.613 RESID 291 (V): CA 58.301 58.301 58.895 -0.594 RESID 291 (V): CB 36.124 36.124 35.373 0.751 RESID 292 (K): N 119.426 119.426 122.720 -3.294 RESID 292 (K): HA 4.857 4.857 4.734 0.123 RESID 292 (K): CA 54.647 54.647 54.761 -0.114 RESID 292 (K): CB 36.066 36.066 34.604 1.462 RESID 293 (I): N 128.690 128.690 127.830 0.860 RESID 293 (I): HA 4.509 4.509 4.523 -0.014 RESID 293 (I): CA 62.563 62.563 60.205 2.358 RESID 293 (I): CB 38.076 38.076 36.917 1.159 RESID 294 (F): N 126.639 126.639 127.133 -0.494 RESID 294 (F): HA 4.898 4.898 4.936 -0.038 RESID 294 (F): CA 56.335 56.335 55.759 0.576 RESID 294 (F): CB 41.872 41.872 41.854 0.018 RESID 295 (D): N 122.972 122.972 122.918 0.054 RESID 295 (D): HA 4.980 4.980 4.920 0.061 RESID 295 (D): CA 51.109 51.109 50.598 0.511 RESID 295 (D): CB 42.157 42.157 41.317 0.840 RESID 296 (P): HA 4.415 4.415 4.504 -0.089 RESID 296 (P): CA 63.547 63.547 64.286 -0.739 RESID 296 (P): CB 32.118 32.118 32.290 -0.172 RESID 297 (Q): N 120.700 120.700 113.754 6.946 RESID 297 (Q): HA 4.274 4.274 4.368 -0.094 RESID 297 (Q): CA 56.427 56.427 55.157 1.270 RESID 297 (Q): CB 29.292 29.292 30.334 -1.042 RESID 298 (N): HA 4.987 4.987 5.014 -0.027 RESID 298 (N): CA 50.948 50.948 53.087 -2.139 RESID 299 (P): CA 63.406 63.406 63.115 0.290 RESID 299 (P): CB 31.421 31.421 32.021 -0.600 RESID 300 (D): N 119.529 119.529 120.261 -0.732 RESID 300 (D): CA 54.178 54.178 55.240 -1.062 RESID 300 (D): CB 40.661 40.661 40.127 0.534 RESID 301 (E): N 120.443 120.443 124.491 -4.048 RESID 301 (E): CA 56.188 56.188 57.412 -1.224 RESID 301 (E): CB 29.507 29.507 30.947 -1.440 N HA C CA CB H RESID 3 (S): ----- -0.066 ----- -0.187 0.108 ----- RESID 4 (A): -2.643 0.370 ----- -0.300 1.160 ----- RESID 5 (R): -3.474 -0.108 ----- 0.076 -0.933 ----- RESID 6 (F): -5.077 -0.085 ----- 0.199 -1.463 ----- RESID 7 (D): -0.102 0.230 ----- -1.511 0.438 ----- RESID 8 (S): ----- -0.685 ----- 3.245 ----- ----- RESID 9 (S): -4.062 -0.284 ----- -0.064 -0.440 ----- RESID 10 (D): -2.570 0.126 ----- -2.092 -1.883 ----- RESID 11 (R): -1.036 ----- ----- -0.776 -0.358 ----- RESID 12 (S): -0.952 0.435 ----- 1.186 0.139 ----- RESID 13 (A): -0.197 -0.172 ----- -0.200 -0.614 ----- RESID 14 (W): -4.191 0.173 ----- 0.015 1.687 ----- RESID 15 (Y): -1.331 0.644 ----- -1.772 -1.468 ----- RESID 16 (M): -0.707 0.022 ----- 0.544 7.792 ----- RESID 17 (G): -2.790 ----- ----- 0.777 ----- ----- RESID 18 (P): ----- 0.186 ----- -0.283 -1.651 ----- RESID 19 (V): 1.567 -0.238 ----- 0.969 -0.520 ----- RESID 20 (S): 11.710 0.157 ----- -0.952 2.667 ----- RESID 21 (R): 0.287 ----- ----- 0.163 0.455 ----- RESID 22 (Q): -0.853 -0.048 ----- 0.103 0.627 ----- RESID 23 (E): 2.751 -0.107 ----- 0.457 2.478 ----- RESID 24 (A): -0.501 -0.151 ----- -0.195 -0.320 ----- RESID 25 (Q): 0.987 -0.208 ----- 1.367 0.118 ----- RESID 26 (T): 2.996 -0.234 ----- 1.958 0.136 ----- RESID 27 (R): -1.930 -0.194 ----- 0.393 -0.388 ----- RESID 28 (L): -4.132 -0.326 ----- 1.811 2.856 ----- RESID 29 (Q): 1.948 -0.365 ----- 2.405 0.770 ----- RESID 30 (G): 10.150 ----- ----- 0.498 ----- ----- RESID 31 (Q): -2.460 0.427 ----- -4.338 0.567 ----- RESID 32 (R): 6.641 -0.520 ----- 2.066 -1.420 ----- RESID 33 (H): -2.597 0.111 ----- -1.331 -1.012 ----- RESID 34 (G): -2.698 ----- ----- 1.036 ----- ----- RESID 35 (M): 1.764 -0.115 ----- -1.159 -1.229 ----- RESID 36 (F): 5.873 0.313 ----- 0.476 2.539 ----- RESID 37 (L): -1.364 -0.559 ----- 0.897 -0.755 ----- RESID 38 (V): -1.433 1.064 ----- -0.659 0.436 ----- RESID 39 (R): -2.229 1.046 ----- -0.090 2.796 ----- RESID 40 (D): 1.694 -0.495 ----- -0.435 -0.737 ----- RESID 41 (S): -6.776 0.391 ----- -4.402 0.041 ----- RESID 42 (S): 16.691 -0.198 ----- 0.424 0.222 ----- RESID 43 (T): ----- -0.416 ----- 1.910 0.045 ----- RESID 44 (C): ----- 0.273 ----- -3.429 13.053 ----- RESID 45 (P): ----- -0.233 ----- 1.108 0.022 ----- RESID 46 (G): 1.708 ----- ----- 0.252 ----- ----- RESID 47 (D): -1.761 0.657 ----- -1.450 0.074 ----- RESID 48 (Y): 0.257 0.055 ----- 0.862 0.863 ----- RESID 49 (V): -1.134 0.303 ----- -0.932 1.172 ----- RESID 50 (L): -1.369 0.048 ----- -0.911 1.941 ----- RESID 51 (S): 2.562 0.678 ----- 1.612 0.697 ----- RESID 52 (V): -1.892 0.409 ----- -1.187 0.946 ----- RESID 53 (S): 2.054 -0.037 ----- 0.500 -0.886 ----- RESID 54 (E): 7.429 -0.053 ----- 1.938 -1.239 ----- RESID 55 (N): 6.030 0.282 ----- 0.794 -0.259 ----- RESID 56 (S): -1.552 0.282 ----- 0.267 0.345 ----- RESID 57 (R): 3.069 0.707 ----- -1.120 -0.186 ----- RESID 58 (V): 0.585 0.337 ----- -0.526 3.533 ----- RESID 59 (S): 2.025 0.132 ----- -0.131 2.699 ----- RESID 60 (H): -5.975 0.160 ----- 0.115 3.193 ----- RESID 61 (Y): -0.365 -0.156 ----- 0.226 1.486 ----- RESID 62 (I): 2.148 -0.007 ----- 0.068 -1.256 ----- RESID 63 (I): 0.507 0.060 ----- -0.431 -0.718 ----- RESID 64 (N): -3.057 -0.591 ----- 0.698 1.200 ----- RESID 65 (S): 1.754 -0.043 ----- -0.211 -0.360 ----- RESID 66 (L): -1.447 -0.005 ----- 0.884 -0.223 ----- RESID 68 (N): ----- 0.084 ----- -0.982 -0.324 ----- RESID 69 (R): -7.475 -0.271 ----- -0.295 -3.993 ----- RESID 70 (R): 2.112 -0.164 ----- 0.231 -2.264 ----- RESID 71 (F): -2.645 -0.068 ----- 1.033 2.844 ----- RESID 72 (K): -3.535 0.499 ----- -0.366 3.138 ----- RESID 73 (I): -4.457 0.088 ----- -0.930 2.431 ----- RESID 74 (G): -1.569 ----- ----- 1.897 ----- ----- RESID 75 (D): 4.486 0.547 ----- -2.545 0.974 ----- RESID 76 (Q): -0.606 ----- ----- -1.683 1.852 ----- RESID 77 (E): -3.498 ----- ----- -0.953 2.022 ----- RESID 78 (F): -7.902 -0.148 ----- 0.581 3.496 ----- RESID 79 (D): 0.639 -0.036 ----- -0.277 0.497 ----- RESID 80 (H): -1.904 -0.118 ----- -0.723 0.987 ----- RESID 81 (L): -0.065 -0.330 ----- -1.280 -0.633 ----- RESID 82 (P): ----- -0.155 ----- 1.934 -0.130 ----- RESID 83 (A): 4.334 -0.061 ----- 0.949 -0.044 ----- RESID 84 (L): 5.672 -0.876 ----- 0.981 1.569 ----- RESID 85 (L): -1.441 -0.351 ----- -0.362 0.041 ----- RESID 86 (E): -1.139 -0.402 ----- 0.398 0.019 ----- RESID 87 (F): 1.215 -0.041 ----- 1.795 -0.159 ----- RESID 88 (Y): -1.218 0.772 ----- 2.114 -0.583 ----- RESID 89 (K): -0.981 0.465 ----- 0.707 1.907 ----- RESID 90 (I): 0.370 0.163 ----- -1.306 1.978 ----- RESID 91 (H): -1.402 -0.067 ----- -0.942 -1.699 ----- RESID 92 (Y): 3.606 -0.092 ----- 0.203 3.413 ----- RESID 93 (L): 2.260 -0.021 ----- 0.311 -3.598 ----- RESID 94 (D): 4.765 0.238 ----- 1.852 0.978 ----- RESID 95 (T): -11.501 0.439 ----- -3.937 2.472 ----- RESID 96 (T): 2.490 0.280 ----- 0.766 1.401 ----- RESID 97 (T): 0.284 ----- ----- 0.832 -0.020 ----- RESID 98 (L): -5.709 0.205 ----- -0.045 1.004 ----- RESID 99 (I): 0.959 0.279 ----- 0.450 1.496 ----- RESID 100 (E): -0.322 ----- ----- -0.304 0.062 ----- RESID 101 (P): ----- 0.990 ----- -8.432 -0.629 ----- RESID 102 (A): 1.401 0.256 ----- -0.285 -0.694 ----- RESID 103 (P): ----- -0.053 ----- -0.655 0.030 ----- RESID 104 (R): ----- -0.240 ----- 0.694 ----- ----- RESID 106 (P): ----- ----- ----- -5.659 0.282 ----- RESID 107 (S): 0.361 ----- ----- 6.257 -0.055 ----- RESID 109 (P): ----- ----- ----- -0.288 -1.323 ----- RESID 110 (M): -4.628 ----- ----- -1.474 -1.310 ----- RESID 111 (G): 1.483 ----- ----- 0.458 ----- ----- RESID 112 (S): -1.215 ----- ----- -1.853 -1.294 ----- RESID 114 (S): 5.269 ----- ----- 0.516 -1.397 ----- RESID 115 (A): 2.565 ----- ----- -2.076 0.617 ----- RESID 120 (T): -3.673 ----- ----- -2.238 2.496 ----- RESID 121 (A): 0.261 ----- ----- -0.462 -2.135 ----- RESID 123 (D): -1.651 ----- ----- -0.554 0.188 ----- RESID 124 (N): -5.225 ----- ----- 0.268 1.083 ----- RESID 125 (L): 1.152 ----- ----- -1.499 0.648 ----- RESID 126 (E): 2.253 ----- ----- -1.310 -0.210 ----- RESID 127 (Y): 2.259 ----- ----- -1.487 0.986 ----- RESID 128 (V): -11.807 ----- ----- -2.692 -0.260 ----- RESID 129 (R): -4.610 ----- ----- -0.977 -0.329 ----- RESID 130 (T): 5.749 ----- ----- 0.102 -1.862 ----- RESID 131 (L): -0.136 ----- ----- -0.885 0.370 ----- RESID 132 (Y): -6.202 ----- ----- -5.802 3.459 ----- RESID 133 (D): -2.031 ----- ----- -1.044 1.548 ----- RESID 134 (F): -2.787 ----- ----- -2.342 -1.350 ----- RESID 137 (N): 3.155 ----- ----- -8.865 ----- ----- RESID 138 (D): 4.801 ----- ----- -2.640 ----- ----- RESID 139 (A): 4.997 ----- ----- 0.527 0.095 ----- RESID 140 (E): 1.146 ----- ----- -0.557 -2.112 ----- RESID 141 (D): 0.424 ----- ----- 1.159 -2.144 ----- RESID 142 (L): 2.089 ----- ----- -1.877 -1.272 ----- RESID 144 (F): -7.099 ----- ----- 0.309 -0.432 ----- RESID 145 (K): 1.602 ----- ----- -0.902 -1.324 ----- RESID 146 (K): 4.487 ----- ----- 0.468 -0.583 ----- RESID 148 (E): 0.454 ----- ----- 2.853 -0.199 ----- RESID 149 (I): -3.476 ----- ----- -1.554 -1.116 ----- RESID 150 (L): 1.817 ----- ----- -0.804 -1.201 ----- RESID 152 (I): -3.875 ----- ----- -1.614 -0.631 ----- RESID 154 (E): 2.296 ----- ----- 0.445 0.176 ----- RESID 155 (K): -2.020 ----- ----- 0.539 -0.877 ----- RESID 157 (E): ----- ----- ----- -0.681 1.832 ----- RESID 158 (E): -2.759 ----- ----- 0.095 -0.144 ----- RESID 159 (Q): -7.994 ----- ----- -2.386 -0.567 ----- RESID 160 (W): 1.598 ----- ----- 0.313 -0.275 ----- RESID 161 (W): -1.355 ----- ----- -2.406 1.355 ----- RESID 162 (S): -4.448 ----- ----- -1.758 0.860 ----- RESID 163 (A): 2.136 ----- ----- 0.064 2.769 ----- RESID 164 (R): -0.456 ----- ----- -0.515 1.170 ----- RESID 165 (N): 2.124 ----- ----- -1.694 0.000 ----- RESID 166 (K): -1.424 ----- ----- -0.300 -0.871 ----- RESID 167 (D): 5.198 ----- ----- -1.385 0.222 ----- RESID 168 (G): 1.538 ----- ----- -0.402 ----- ----- RESID 169 (R): 3.871 ----- ----- 0.820 -2.434 ----- RESID 171 (G): 1.153 ----- ----- 0.169 ----- ----- RESID 172 (M): -3.154 ----- ----- -3.647 -2.857 ----- RESID 173 (I): -4.439 ----- ----- -1.342 0.677 ----- RESID 174 (P): ----- ----- ----- 5.268 -1.918 ----- RESID 175 (V): 4.165 ----- ----- -8.303 ----- ----- RESID 177 (Y): 0.642 ----- ----- -0.248 -1.517 ----- RESID 178 (V): -3.378 ----- ----- -1.125 0.456 ----- RESID 179 (E): -1.653 ----- ----- -3.043 2.189 ----- RESID 180 (K): 4.474 ----- ----- 1.446 -0.941 ----- RESID 181 (L): -0.024 ----- ----- -3.400 -0.155 ----- RESID 182 (V): 12.680 ----- ----- -1.183 -0.057 ----- RESID 183 (R): 6.121 ----- ----- -0.666 0.848 ----- RESID 185 (S): -7.739 ----- ----- 0.643 6.533 ----- RESID 190 (H): ----- ----- ----- -0.916 4.192 ----- RESID 191 (G): -2.998 ----- ----- 0.279 ----- ----- RESID 192 (N): -2.509 -0.253 ----- 4.891 ----- ----- RESID 193 (R): -4.389 ----- ----- ----- ----- ----- RESID 197 (S): ----- -0.135 ----- 1.062 1.284 ----- RESID 198 (Y): 0.005 -0.181 ----- 1.758 1.273 ----- RESID 199 (G): -2.407 ----- ----- 0.256 ----- ----- RESID 200 (I): 1.554 ----- ----- -0.310 -2.603 ----- RESID 201 (P): ----- ----- ----- -8.714 -3.302 ----- RESID 202 (E): 3.076 ----- ----- 7.533 1.766 ----- RESID 203 (P): ----- ----- ----- -1.025 -0.884 ----- RESID 204 (A): 4.058 0.275 ----- -0.896 1.716 ----- RESID 205 (H): -2.015 ----- ----- ----- ----- ----- RESID 209 (Q): -0.459 ----- ----- 7.257 3.006 ----- RESID 210 (P): ----- -0.123 ----- 0.460 ----- ----- RESID 211 (Q): -2.475 -0.047 ----- -0.174 -0.750 ----- RESID 212 (T): ----- ----- ----- ----- 0.156 ----- RESID 213 (T): -15.788 ----- ----- -2.828 -0.010 ----- RESID 214 (T): -3.218 ----- ----- 0.725 -0.157 ----- RESID 215 (P): ----- -0.336 ----- 0.566 -0.136 ----- RESID 216 (L): -5.466 ----- ----- -1.640 -0.830 ----- RESID 217 (P): ----- -0.501 ----- -0.229 -0.535 ----- RESID 218 (A): 1.802 -0.156 ----- 0.694 -1.267 ----- RESID 219 (V): -4.205 -0.101 ----- -0.042 1.362 ----- RESID 220 (S): -1.922 0.133 ----- -0.571 0.587 ----- RESID 221 (G): -1.455 ----- ----- 0.094 ----- ----- RESID 222 (S): -1.618 0.038 ----- -0.765 0.112 ----- RESID 223 (P): ----- -0.120 ----- 1.047 -0.005 ----- RESID 224 (G): -0.113 ----- ----- 0.707 ----- ----- RESID 225 (A): -0.893 ----- ----- -2.186 1.604 ----- RESID 226 (A): -1.452 -0.086 ----- 1.801 0.488 ----- RESID 227 (I): 1.254 0.516 ----- -2.491 2.949 ----- RESID 228 (T): 1.159 -0.572 ----- -0.730 -1.075 ----- RESID 229 (P): ----- -0.005 ----- -0.330 0.976 ----- RESID 230 (L): -3.802 0.077 ----- 0.360 -0.028 ----- RESID 231 (P): ----- -0.151 ----- 0.392 1.861 ----- RESID 232 (S): -3.680 0.304 ----- -2.310 0.764 ----- RESID 233 (T): 3.214 -0.032 ----- -0.157 0.294 ----- RESID 234 (Q): 3.091 0.454 ----- -0.863 1.800 ----- RESID 235 (N): 4.664 0.338 ----- -2.189 1.812 ----- RESID 236 (G): 1.067 ----- ----- 0.192 ----- ----- RESID 237 (P): ----- 0.069 ----- -0.032 0.742 ----- RESID 238 (V): -3.200 0.121 ----- -0.635 1.178 ----- RESID 239 (F): -0.114 0.350 ----- 0.757 0.718 ----- RESID 240 (A): -3.905 -0.458 ----- 0.476 0.753 ----- RESID 241 (K): -0.640 -0.072 ----- -0.944 -0.603 ----- RESID 242 (A): -3.585 0.146 ----- 0.709 -0.085 ----- RESID 243 (I): 1.412 0.306 ----- -1.287 1.190 ----- RESID 244 (Q): 3.603 -0.206 ----- 1.183 -0.846 ----- RESID 245 (K): 2.138 -0.667 ----- 0.500 0.371 ----- RESID 246 (R): -1.564 0.040 ----- 0.648 0.153 ----- RESID 247 (V): ----- -0.076 ----- 1.039 ----- ----- RESID 248 (P): ----- -0.206 ----- -0.304 -0.200 ----- RESID 249 (C): ----- -0.136 ----- -1.701 7.385 ----- RESID 250 (A): ----- 0.279 ----- 0.703 1.919 ----- RESID 251 (Y): -7.621 -0.103 ----- -2.196 -2.206 ----- RESID 252 (D): 8.919 0.227 ----- -1.617 -0.425 ----- RESID 253 (K): 2.852 0.164 ----- 0.438 1.756 ----- RESID 254 (T): 3.614 0.684 ----- -2.404 2.934 ----- RESID 255 (A): 1.785 -0.319 ----- 1.606 0.320 ----- RESID 256 (L): -2.128 -0.075 ----- -0.199 1.233 ----- RESID 257 (A): -0.218 -0.230 ----- -0.572 0.401 ----- RESID 258 (L): -7.153 0.017 ----- -0.192 1.366 ----- RESID 259 (E): 0.202 -0.441 ----- -0.122 -0.760 ----- RESID 260 (V): 5.854 -1.177 ----- 2.778 -0.812 ----- RESID 261 (G): 1.056 ----- ----- -0.895 ----- ----- RESID 262 (D): 2.255 -0.535 ----- 3.369 -1.337 ----- RESID 263 (I): -2.285 0.004 ----- 0.552 -0.895 ----- RESID 264 (V): -0.351 0.177 ----- -1.150 2.428 ----- RESID 265 (K): -2.267 0.277 ----- -0.053 1.026 ----- RESID 266 (V): 2.460 0.026 ----- 1.965 -2.068 ----- RESID 267 (T): -5.232 -0.207 ----- -0.525 -0.872 ----- RESID 268 (R): -1.974 -0.436 ----- 2.942 2.949 ----- RESID 269 (M): 2.444 -1.196 ----- -0.661 -1.540 ----- RESID 270 (N): -5.040 -0.363 ----- 1.436 -0.204 ----- RESID 271 (I): 2.918 0.029 ----- 0.481 0.725 ----- RESID 272 (N): ----- -0.123 ----- -0.352 -1.323 ----- RESID 273 (G): -0.827 ----- ----- 0.830 ----- ----- RESID 274 (Q): -2.186 0.361 ----- -0.662 -0.060 ----- RESID 275 (W): 1.778 0.099 ----- 0.230 0.955 ----- RESID 276 (E): -0.473 -0.481 ----- -0.990 0.681 ----- RESID 277 (G): 0.229 ----- ----- 2.483 ----- ----- RESID 278 (E): -6.651 1.188 ----- -1.555 4.921 ----- RESID 279 (V): 0.237 0.179 ----- 1.287 0.638 ----- RESID 280 (N): 5.573 -0.037 ----- -1.371 -0.385 ----- RESID 281 (G): -1.992 ----- ----- 0.339 ----- ----- RESID 282 (R): 6.907 0.200 ----- 0.084 0.875 ----- RESID 283 (K): 0.595 0.008 ----- -0.456 1.914 ----- RESID 284 (G): ----- ----- ----- 0.807 ----- ----- RESID 285 (L): -1.849 -0.036 ----- -0.288 1.043 ----- RESID 286 (F): 0.461 -0.080 ----- 0.541 -1.215 ----- RESID 287 (P): ----- 0.417 ----- -0.543 0.072 ----- RESID 288 (F): ----- -0.626 ----- -0.907 -1.861 ----- RESID 289 (T): -6.018 -0.411 ----- -2.866 1.783 ----- RESID 290 (H): -0.139 -0.495 ----- 1.034 -0.856 ----- RESID 291 (V): -1.721 0.613 ----- -0.594 0.751 ----- RESID 292 (K): -3.294 0.123 ----- -0.114 1.462 ----- RESID 293 (I): 0.860 -0.014 ----- 2.358 1.159 ----- RESID 294 (F): -0.494 -0.038 ----- 0.576 0.018 ----- RESID 295 (D): 0.054 0.061 ----- 0.511 0.840 ----- RESID 296 (P): ----- -0.089 ----- -0.739 -0.172 ----- RESID 297 (Q): 6.946 -0.094 ----- 1.270 -1.042 ----- RESID 298 (N): ----- -0.027 ----- -2.139 ----- ----- RESID 299 (P): ----- ----- ----- 0.290 -0.600 ----- RESID 300 (D): -0.732 ----- ----- -1.062 0.534 ----- RESID 301 (E): -4.048 ----- ----- -1.224 -1.440 ----- DATA CS_STAT_INFO N RMS: 3.967 ppm Count: 232 Average Difference: 0.240 +/- 3.968 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 182 Average Difference: -0.020 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.955 ppm Count: 268 Average Difference: 0.252 +/- 1.942 ppm DATA CS_STAT_INFO CB RMS: 1.872 ppm Count: 242 Average Difference: -0.404 +/- 1.831 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.521 4.521 4.623 -0.102 RESID 2 (S): CA 58.326 58.326 57.918 0.408 RESID 2 (S): CB 64.062 64.062 63.612 0.450 RESID 3 (S): HA 4.465 4.465 4.340 0.125 RESID 3 (S): CA 58.374 58.374 57.988 0.386 RESID 3 (S): CB 63.920 63.920 61.858 2.062 RESID 4 (A): N 124.841 124.841 127.132 -2.291 RESID 4 (A): HA 4.547 4.547 4.380 0.167 RESID 4 (A): CA 52.737 52.737 53.008 -0.271 RESID 4 (A): CB 19.741 19.741 18.486 1.255 RESID 5 (R): N 120.288 120.288 121.398 -1.110 RESID 5 (R): HA 4.524 4.524 4.643 -0.119 RESID 5 (R): CA 56.082 56.082 55.422 0.660 RESID 5 (R): CB 30.695 30.695 31.519 -0.824 RESID 6 (F): N 115.382 115.382 118.633 -3.251 RESID 6 (F): HA 4.786 4.786 4.787 -0.001 RESID 6 (F): CA 56.640 56.640 56.187 0.453 RESID 6 (F): CB 39.544 39.544 40.620 -1.076 RESID 7 (D): N 121.822 121.822 118.496 3.326 RESID 7 (D): HA 4.846 4.846 4.557 0.289 RESID 7 (D): CA 52.327 52.327 53.324 -0.997 RESID 7 (D): CB 41.298 41.298 42.763 -1.464 RESID 8 (S): HA 3.950 3.950 4.504 -0.554 RESID 8 (S): CA 61.937 61.937 58.763 3.174 RESID 9 (S): N 114.614 114.614 115.796 -1.182 RESID 9 (S): HA 4.529 4.529 4.785 -0.256 RESID 9 (S): CA 59.851 59.851 59.321 0.530 RESID 9 (S): CB 64.246 64.246 65.054 -0.808 RESID 10 (D): N 121.795 121.795 121.719 0.076 RESID 10 (D): HA 4.730 4.730 4.805 -0.075 RESID 10 (D): CA 52.432 52.432 53.407 -0.975 RESID 10 (D): CB 39.607 39.607 41.583 -1.976 RESID 11 (R): N 125.283 125.283 125.828 -0.545 RESID 11 (R): CA 57.384 57.384 58.259 -0.875 RESID 11 (R): CB 29.555 29.555 29.892 -0.337 RESID 12 (S): N 112.165 112.165 111.400 0.765 RESID 12 (S): HA 4.695 4.695 4.233 0.462 RESID 12 (S): CA 60.785 60.785 59.999 0.786 RESID 12 (S): CB 62.889 62.889 62.524 0.365 RESID 13 (A): N 122.212 122.212 123.015 -0.803 RESID 13 (A): HA 4.216 4.216 4.374 -0.158 RESID 13 (A): CA 53.562 53.562 53.889 -0.327 RESID 13 (A): CB 19.424 19.424 19.803 -0.379 RESID 14 (W): N 107.511 107.511 112.009 -4.498 RESID 14 (W): HA 4.785 4.785 4.737 0.048 RESID 14 (W): CA 55.212 55.212 55.115 0.097 RESID 14 (W): CB 32.776 32.776 30.974 1.802 RESID 15 (Y): N 122.295 122.295 123.762 -1.467 RESID 15 (Y): HA 5.436 5.436 4.692 0.744 RESID 15 (Y): CA 56.609 56.609 58.238 -1.629 RESID 15 (Y): CB 36.940 36.940 38.323 -1.383 RESID 16 (M): N 125.885 125.885 127.373 -1.488 RESID 16 (M): HA 4.462 4.462 4.356 0.106 RESID 16 (M): CA 53.449 53.449 53.052 0.397 RESID 16 (M): CB 41.114 41.114 33.718 7.396 RESID 17 (G): N 105.263 105.263 107.495 -2.232 RESID 17 (G): CA 45.803 45.803 45.095 0.708 RESID 18 (P): HA 4.675 4.675 4.455 0.220 RESID 18 (P): CA 63.647 63.647 63.639 0.008 RESID 18 (P): CB 29.276 29.276 30.796 -1.520 RESID 19 (V): N 125.399 125.399 123.364 2.035 RESID 19 (V): HA 4.011 4.011 4.341 -0.330 RESID 19 (V): CA 62.355 62.355 60.408 1.947 RESID 19 (V): CB 33.468 33.468 34.646 -1.178 RESID 20 (S): N 123.696 123.696 111.913 11.783 RESID 20 (S): HA 4.453 4.453 4.721 -0.268 RESID 20 (S): CA 57.631 57.631 57.198 0.433 RESID 20 (S): CB 65.951 65.951 64.438 1.513 RESID 21 (R): N 122.653 122.653 120.384 2.269 RESID 21 (R): CA 60.111 60.111 59.572 0.539 RESID 21 (R): CB 30.334 30.334 30.043 0.291 RESID 22 (Q): N 116.833 116.833 118.213 -1.380 RESID 22 (Q): HA 4.008 4.008 4.075 -0.067 RESID 22 (Q): CA 59.095 59.095 58.763 0.332 RESID 22 (Q): CB 29.249 29.249 28.034 1.215 RESID 23 (E): N 122.053 122.053 119.765 2.288 RESID 23 (E): HA 4.037 4.037 4.013 0.024 RESID 23 (E): CA 59.081 59.081 58.961 0.120 RESID 23 (E): CB 31.896 31.896 29.287 2.609 RESID 24 (A): N 121.674 121.674 121.085 0.589 RESID 24 (A): HA 3.762 3.762 3.893 -0.131 RESID 24 (A): CA 55.480 55.480 55.321 0.159 RESID 24 (A): CB 18.163 18.163 18.195 -0.032 RESID 25 (Q): N 116.182 116.182 116.861 -0.679 RESID 25 (Q): HA 3.950 3.950 4.030 -0.080 RESID 25 (Q): CA 59.651 59.651 59.007 0.644 RESID 25 (Q): CB 29.308 29.308 28.310 0.998 RESID 26 (T): N 115.450 115.450 111.218 4.232 RESID 26 (T): HA 3.920 3.920 4.191 -0.271 RESID 26 (T): CA 66.335 66.335 63.067 3.268 RESID 26 (T): CB 68.876 68.876 68.432 0.444 RESID 27 (R): N 119.096 119.096 119.386 -0.290 RESID 27 (R): HA 4.047 4.047 4.295 -0.248 RESID 27 (R): CA 58.528 58.528 56.793 1.735 RESID 27 (R): CB 30.184 30.184 30.531 -0.347 RESID 28 (L): N 114.483 114.483 118.750 -4.267 RESID 28 (L): HA 4.325 4.325 4.386 -0.061 RESID 28 (L): CA 55.143 55.143 53.465 1.678 RESID 28 (L): CB 44.902 44.902 41.221 3.682 RESID 29 (Q): N 121.312 121.312 121.966 -0.654 RESID 29 (Q): HA 3.856 3.856 3.999 -0.143 RESID 29 (Q): CA 57.691 57.691 57.404 0.287 RESID 29 (Q): CB 27.293 27.293 26.988 0.305 RESID 30 (G): N 116.629 116.629 113.012 3.617 RESID 30 (G): CA 45.491 45.491 44.625 0.866 RESID 31 (Q): N 117.931 117.931 117.498 0.433 RESID 31 (Q): HA 4.329 4.329 3.899 0.430 RESID 31 (Q): CA 53.910 53.910 56.526 -2.616 RESID 31 (Q): CB 29.574 29.574 27.381 2.193 RESID 32 (R): N 124.158 124.158 121.732 2.426 RESID 32 (R): HA 3.940 3.940 3.957 -0.017 RESID 32 (R): CA 56.770 56.770 56.742 0.028 RESID 32 (R): CB 30.074 30.074 31.059 -0.985 RESID 33 (H): N 122.068 122.068 114.879 7.189 RESID 33 (H): HA 4.627 4.627 4.559 0.068 RESID 33 (H): CA 55.858 55.858 56.064 -0.206 RESID 33 (H): CB 28.648 28.648 28.683 -0.035 RESID 34 (G): N 109.357 109.357 108.644 0.713 RESID 34 (G): CA 45.967 45.967 45.210 0.757 RESID 35 (M): N 125.156 125.156 119.974 5.182 RESID 35 (M): HA 5.750 5.750 5.974 -0.224 RESID 35 (M): CA 55.762 55.762 54.825 0.937 RESID 35 (M): CB 32.706 32.706 35.180 -2.474 RESID 36 (F): N 123.311 123.311 118.501 4.810 RESID 36 (F): HA 5.985 5.985 5.728 0.257 RESID 36 (F): CA 55.755 55.755 55.034 0.721 RESID 36 (F): CB 45.197 45.197 42.696 2.501 RESID 37 (L): N 114.733 114.733 116.259 -1.526 RESID 37 (L): HA 4.489 4.489 5.044 -0.555 RESID 37 (L): CA 55.382 55.382 54.314 1.068 RESID 37 (L): CB 44.791 44.791 45.604 -0.813 RESID 38 (V): N 121.122 121.122 122.950 -1.828 RESID 38 (V): HA 5.504 5.504 4.578 0.926 RESID 38 (V): CA 61.316 61.316 61.812 -0.496 RESID 38 (V): CB 33.302 33.302 31.753 1.549 RESID 39 (R): N 123.982 123.982 127.788 -3.806 RESID 39 (R): HA 5.444 5.444 4.837 0.607 RESID 39 (R): CA 52.558 52.558 53.432 -0.874 RESID 39 (R): CB 34.980 34.980 32.825 2.155 RESID 40 (D): N 122.330 122.330 121.087 1.243 RESID 40 (D): HA 4.785 4.785 5.406 -0.621 RESID 40 (D): CA 55.334 55.334 54.266 1.068 RESID 40 (D): CB 40.650 40.650 40.738 -0.088 RESID 41 (S): N 114.352 114.352 119.941 -5.589 RESID 41 (S): HA 4.506 4.506 4.133 0.373 RESID 41 (S): CA 57.525 57.525 60.678 -3.153 RESID 41 (S): CB 63.706 63.706 63.551 0.155 RESID 42 (S): N 126.932 126.932 110.750 16.182 RESID 42 (S): HA 4.410 4.410 4.654 -0.244 RESID 42 (S): CA 60.362 60.362 59.610 0.752 RESID 42 (S): CB 63.707 63.707 64.190 -0.483 RESID 43 (T): HA 4.097 4.097 4.497 -0.400 RESID 43 (T): CA 64.722 64.722 62.588 2.134 RESID 43 (T): CB 69.439 69.439 70.612 -1.173 RESID 44 (C): HA 5.100 5.100 4.950 0.150 RESID 44 (C): CA 51.779 51.779 55.775 -3.996 RESID 44 (C): CB 41.314 41.314 28.575 12.739 RESID 45 (P): HA 4.278 4.278 4.632 -0.354 RESID 45 (P): CA 64.151 64.151 64.091 0.060 RESID 45 (P): CB 31.596 31.596 31.394 0.202 RESID 46 (G): N 114.458 114.458 114.359 0.099 RESID 46 (G): CA 45.225 45.225 44.911 0.314 RESID 47 (D): N 121.015 121.015 121.904 -0.889 RESID 47 (D): HA 5.235 5.235 4.663 0.572 RESID 47 (D): CA 53.591 53.591 54.609 -1.018 RESID 47 (D): CB 41.707 41.707 42.380 -0.673 RESID 48 (Y): N 118.644 118.644 118.190 0.454 RESID 48 (Y): HA 5.431 5.431 5.442 -0.011 RESID 48 (Y): CA 56.891 56.891 56.275 0.616 RESID 48 (Y): CB 43.274 43.274 42.641 0.633 RESID 49 (V): N 118.255 118.255 119.111 -0.856 RESID 49 (V): HA 4.800 4.800 4.588 0.212 RESID 49 (V): CA 61.439 61.439 62.194 -0.755 RESID 49 (V): CB 35.388 35.388 34.209 1.179 RESID 50 (L): N 129.274 129.274 130.938 -1.664 RESID 50 (L): HA 5.033 5.033 4.919 0.114 RESID 50 (L): CA 53.352 53.352 54.378 -1.026 RESID 50 (L): CB 44.062 44.062 41.988 2.074 RESID 51 (S): N 126.789 126.789 124.386 2.403 RESID 51 (S): HA 5.731 5.731 4.886 0.845 RESID 51 (S): CA 58.834 58.834 57.288 1.546 RESID 51 (S): CB 64.977 64.977 63.383 1.594 RESID 52 (V): N 121.777 121.777 127.087 -5.310 RESID 52 (V): HA 5.066 5.066 4.881 0.185 RESID 52 (V): CA 59.535 59.535 60.175 -0.640 RESID 52 (V): CB 36.834 36.834 34.335 2.499 RESID 53 (S): N 120.543 120.543 122.013 -1.470 RESID 53 (S): HA 4.811 4.811 4.683 0.128 RESID 53 (S): CA 57.496 57.496 57.252 0.244 RESID 53 (S): CB 62.623 62.623 64.260 -1.637 RESID 54 (E): N 132.514 132.514 121.880 10.634 RESID 54 (E): HA 4.250 4.250 4.319 -0.069 RESID 54 (E): CA 56.999 56.999 54.476 2.523 RESID 54 (E): CB 32.556 32.556 33.886 -1.330 RESID 55 (N): N 126.517 126.517 119.888 6.629 RESID 55 (N): HA 4.220 4.220 3.993 0.227 RESID 55 (N): CA 54.770 54.770 54.252 0.518 RESID 55 (N): CB 37.314 37.314 37.170 0.144 RESID 56 (S): N 111.183 111.183 114.090 -2.907 RESID 56 (S): HA 4.334 4.334 4.000 0.334 RESID 56 (S): CA 59.966 59.966 59.800 0.166 RESID 56 (S): CB 62.242 62.242 61.772 0.470 RESID 57 (R): N 121.764 121.764 118.235 3.529 RESID 57 (R): HA 5.167 5.167 4.385 0.782 RESID 57 (R): CA 54.550 54.550 55.486 -0.936 RESID 57 (R): CB 31.886 31.886 31.824 0.062 RESID 58 (V): N 121.800 121.800 121.374 0.426 RESID 58 (V): HA 4.768 4.768 4.192 0.576 RESID 58 (V): CA 61.818 61.818 62.657 -0.839 RESID 58 (V): CB 34.135 34.135 30.934 3.201 RESID 59 (S): N 124.047 124.047 121.450 2.597 RESID 59 (S): HA 4.462 4.462 4.404 0.058 RESID 59 (S): CA 56.629 56.629 56.733 -0.104 RESID 59 (S): CB 66.218 66.218 63.678 2.540 RESID 60 (H): N 121.224 121.224 127.792 -6.568 RESID 60 (H): HA 4.885 4.885 4.689 0.196 RESID 60 (H): CA 54.900 54.900 54.907 -0.007 RESID 60 (H): CB 32.331 32.331 28.622 3.709 RESID 61 (Y): N 124.554 124.554 124.140 0.414 RESID 61 (Y): HA 4.655 4.655 4.866 -0.211 RESID 61 (Y): CA 57.409 57.409 58.060 -0.651 RESID 61 (Y): CB 39.785 39.785 37.595 2.190 RESID 62 (I): N 126.012 126.012 123.555 2.457 RESID 62 (I): HA 4.298 4.298 4.251 0.047 RESID 62 (I): CA 61.908 61.908 61.538 0.370 RESID 62 (I): CB 38.321 38.321 39.650 -1.329 RESID 63 (I): N 128.058 128.058 127.880 0.178 RESID 63 (I): HA 4.788 4.788 4.813 -0.025 RESID 63 (I): CA 59.629 59.629 60.198 -0.569 RESID 63 (I): CB 39.747 39.747 40.842 -1.095 RESID 64 (N): N 123.459 123.459 126.375 -2.916 RESID 64 (N): HA 4.857 4.857 5.453 -0.596 RESID 64 (N): CA 53.736 53.736 53.091 0.645 RESID 64 (N): CB 41.531 41.531 40.522 1.009 RESID 65 (S): N 121.157 121.157 118.135 3.022 RESID 65 (S): HA 4.548 4.548 4.428 0.120 RESID 65 (S): CA 58.306 58.306 58.105 0.201 RESID 65 (S): CB 62.878 62.878 62.972 -0.094 RESID 66 (L): N 127.550 127.550 128.828 -1.278 RESID 66 (L): HA 4.605 4.605 4.690 -0.085 RESID 66 (L): CA 52.888 52.888 52.273 0.615 RESID 66 (L): CB 41.799 41.799 42.018 -0.219 RESID 68 (N): HA 4.386 4.386 4.686 -0.300 RESID 68 (N): CA 53.365 53.365 52.985 0.380 RESID 68 (N): CB 36.778 36.778 38.086 -1.308 RESID 69 (R): N 111.626 111.626 116.434 -4.808 RESID 69 (R): HA 3.876 3.876 3.822 0.054 RESID 69 (R): CA 57.393 57.393 56.986 0.407 RESID 69 (R): CB 26.665 26.665 27.681 -1.016 RESID 70 (R): N 115.924 115.924 113.114 2.810 RESID 70 (R): HA 4.556 4.556 4.957 -0.401 RESID 70 (R): CA 55.509 55.509 53.413 2.096 RESID 70 (R): CB 31.771 31.771 32.503 -0.732 RESID 71 (F): N 116.464 116.464 117.140 -0.676 RESID 71 (F): HA 5.322 5.322 5.507 -0.185 RESID 71 (F): CA 57.528 57.528 56.609 0.919 RESID 71 (F): CB 44.115 44.115 43.097 1.018 RESID 72 (K): N 123.628 123.628 125.977 -2.349 RESID 72 (K): HA 5.483 5.483 5.196 0.287 RESID 72 (K): CA 54.855 54.855 55.060 -0.206 RESID 72 (K): CB 37.710 37.710 34.001 3.709 RESID 73 (I): N 125.100 125.100 129.540 -4.440 RESID 73 (I): HA 4.955 4.955 4.821 0.134 RESID 73 (I): CA 58.935 58.935 60.159 -1.224 RESID 73 (I): CB 40.965 40.965 38.324 2.641 RESID 74 (G): N 117.261 117.261 119.156 -1.895 RESID 74 (G): CA 47.401 47.401 45.414 1.986 RESID 75 (D): N 125.377 125.377 115.876 9.501 RESID 75 (D): HA 4.713 4.713 4.231 0.481 RESID 75 (D): CA 53.815 53.815 56.090 -2.275 RESID 75 (D): CB 41.288 41.288 40.667 0.621 RESID 76 (Q): N 120.368 120.368 120.041 0.327 RESID 76 (Q): CA 54.254 54.254 55.556 -1.302 RESID 76 (Q): CB 31.248 31.248 29.191 2.057 RESID 77 (E): N 120.435 120.435 124.599 -4.164 RESID 77 (E): CA 54.203 54.203 55.486 -1.283 RESID 77 (E): CB 33.141 33.141 28.919 4.222 RESID 78 (F): N 118.302 118.302 122.842 -4.540 RESID 78 (F): HA 4.652 4.652 4.583 0.069 RESID 78 (F): CA 57.160 57.160 57.376 -0.216 RESID 78 (F): CB 45.405 45.405 40.708 4.697 RESID 79 (D): N 119.738 119.738 121.430 -1.692 RESID 79 (D): HA 4.462 4.462 4.326 0.136 RESID 79 (D): CA 56.629 56.629 56.875 -0.246 RESID 79 (D): CB 41.697 41.697 41.380 0.317 RESID 80 (H): N 108.093 108.093 109.444 -1.351 RESID 80 (H): HA 5.022 5.022 5.049 -0.027 RESID 80 (H): CA 54.223 54.223 54.881 -0.658 RESID 80 (H): CB 32.205 32.205 30.823 1.382 RESID 81 (L): N 120.710 120.710 121.255 -0.545 RESID 81 (L): HA 3.804 3.804 4.123 -0.319 RESID 81 (L): CA 58.709 58.709 59.680 -0.971 RESID 81 (L): CB 39.646 39.646 40.076 -0.430 RESID 82 (P): HA 4.020 4.020 4.109 -0.089 RESID 82 (P): CA 67.025 67.025 64.954 2.071 RESID 82 (P): CB 30.962 30.962 30.959 0.003 RESID 83 (A): N 124.281 124.281 118.121 6.160 RESID 83 (A): HA 4.019 4.019 4.694 -0.675 RESID 83 (A): CA 54.985 54.985 53.233 1.752 RESID 83 (A): CB 18.536 18.536 19.611 -1.075 RESID 84 (L): N 123.070 123.070 117.244 5.826 RESID 84 (L): HA 1.917 1.917 3.050 -1.133 RESID 84 (L): CA 58.261 58.261 57.120 1.141 RESID 84 (L): CB 42.544 42.544 41.019 1.525 RESID 85 (L): N 117.940 117.940 118.969 -1.029 RESID 85 (L): HA 3.463 3.463 3.871 -0.408 RESID 85 (L): CA 57.522 57.522 57.520 0.002 RESID 85 (L): CB 41.242 41.242 41.007 0.235 RESID 86 (E): N 115.782 115.782 116.735 -0.953 RESID 86 (E): HA 3.540 3.540 3.947 -0.407 RESID 86 (E): CA 58.943 58.943 58.473 0.470 RESID 86 (E): CB 29.561 29.561 29.397 0.164 RESID 87 (F): N 120.966 120.966 118.931 2.035 RESID 87 (F): HA 4.122 4.122 4.291 -0.169 RESID 87 (F): CA 62.090 62.090 59.572 2.518 RESID 87 (F): CB 39.310 39.310 40.106 -0.796 RESID 88 (Y): N 116.579 116.579 117.632 -1.053 RESID 88 (Y): HA 4.933 4.933 4.194 0.739 RESID 88 (Y): CA 61.333 61.333 58.307 3.026 RESID 88 (Y): CB 36.539 36.539 36.986 -0.447 RESID 89 (K): N 117.844 117.844 119.680 -1.836 RESID 89 (K): HA 4.466 4.466 4.058 0.408 RESID 89 (K): CA 59.486 59.486 58.776 0.710 RESID 89 (K): CB 34.523 34.523 32.212 2.311 RESID 90 (I): N 110.972 110.972 111.331 -0.359 RESID 90 (I): HA 4.181 4.181 4.036 0.145 RESID 90 (I): CA 60.516 60.516 61.425 -0.909 RESID 90 (I): CB 39.979 39.979 37.630 2.349 RESID 91 (H): N 118.555 118.555 120.377 -1.822 RESID 91 (H): HA 4.357 4.357 4.306 0.051 RESID 91 (H): CA 55.066 55.066 55.842 -0.775 RESID 91 (H): CB 29.756 29.756 31.265 -1.508 RESID 92 (Y): N 118.135 118.135 114.959 3.176 RESID 92 (Y): HA 4.131 4.131 4.334 -0.203 RESID 92 (Y): CA 58.627 58.627 58.381 0.246 RESID 92 (Y): CB 39.481 39.481 35.844 3.637 RESID 93 (L): N 123.572 123.572 120.921 2.651 RESID 93 (L): HA 4.104 4.104 4.460 -0.356 RESID 93 (L): CA 56.381 56.381 55.829 0.552 RESID 93 (L): CB 38.896 38.896 42.464 -3.568 RESID 94 (D): N 118.194 118.194 114.324 3.870 RESID 94 (D): HA 4.940 4.940 4.699 0.241 RESID 94 (D): CA 56.235 56.235 54.378 1.857 RESID 94 (D): CB 42.078 42.078 40.768 1.310 RESID 95 (T): N 104.844 104.844 113.976 -9.132 RESID 95 (T): HA 4.318 4.318 3.872 0.446 RESID 95 (T): CA 60.756 60.756 65.245 -4.489 RESID 95 (T): CB 71.058 71.058 68.624 2.434 RESID 96 (T): N 116.785 116.785 115.792 0.993 RESID 96 (T): HA 5.129 5.129 4.743 0.386 RESID 96 (T): CA 60.762 60.762 60.708 0.054 RESID 96 (T): CB 71.425 71.425 71.203 0.222 RESID 97 (T): N 114.324 114.324 113.236 1.088 RESID 97 (T): CA 60.383 60.383 59.724 0.659 RESID 97 (T): CB 70.415 70.415 70.571 -0.156 RESID 98 (L): N 116.669 116.669 121.287 -4.618 RESID 98 (L): HA 4.250 4.250 4.218 0.032 RESID 98 (L): CA 54.914 54.914 55.529 -0.615 RESID 98 (L): CB 41.172 41.172 40.641 0.531 RESID 99 (I): N 122.921 122.921 124.964 -2.043 RESID 99 (I): HA 4.415 4.415 4.370 0.045 RESID 99 (I): CA 62.183 62.183 62.818 -0.635 RESID 99 (I): CB 40.252 40.252 39.652 0.600 RESID 100 (E): N 114.120 114.120 116.418 -2.298 RESID 100 (E): CA 52.910 52.910 53.370 -0.460 RESID 100 (E): CB 31.155 31.155 33.367 -2.212 RESID 101 (P): HA 4.952 4.952 4.155 0.797 RESID 101 (P): CA 53.312 53.312 60.847 -7.535 RESID 101 (P): CB 31.598 31.598 32.285 -0.687 RESID 102 (A): N 125.844 125.844 124.560 1.284 RESID 102 (A): HA 4.516 4.516 4.326 0.190 RESID 102 (A): CA 49.852 49.852 49.955 -0.103 RESID 102 (A): CB 17.829 17.829 18.873 -1.044 RESID 103 (P): HA 4.283 4.283 4.439 -0.156 RESID 103 (P): CA 62.435 62.435 62.626 -0.191 RESID 103 (P): CB 32.145 32.145 32.837 -0.692 RESID 104 (R): HA 4.004 4.004 4.121 -0.117 RESID 104 (R): CA 56.660 56.660 58.034 -1.374 RESID 106 (P): CA 57.867 57.867 64.588 -6.721 RESID 106 (P): CB 31.942 31.942 31.705 0.237 RESID 107 (S): N 121.197 121.197 111.451 9.746 RESID 107 (S): CA 61.772 61.772 58.064 3.708 RESID 107 (S): CB 63.234 63.234 62.719 0.515 RESID 109 (P): CA 62.638 62.638 63.530 -0.892 RESID 109 (P): CB 30.970 30.970 31.651 -0.680 RESID 110 (M): N 120.729 120.729 119.101 1.628 RESID 110 (M): CA 55.310 55.310 55.249 0.061 RESID 110 (M): CB 32.202 32.202 30.216 1.986 RESID 111 (G): N 110.164 110.164 109.587 0.577 RESID 111 (G): CA 44.951 44.951 45.047 -0.096 RESID 112 (S): N 116.751 116.751 117.320 -0.569 RESID 112 (S): CA 55.948 55.948 56.929 -0.981 RESID 112 (S): CB 62.745 62.745 65.838 -3.093 RESID 114 (S): N 119.093 119.093 115.354 3.739 RESID 114 (S): CA 58.005 58.005 58.043 -0.038 RESID 114 (S): CB 63.169 63.169 63.376 -0.207 RESID 115 (A): N 126.823 126.823 124.883 1.940 RESID 115 (A): CA 51.561 51.561 53.429 -1.868 RESID 115 (A): CB 17.714 17.714 17.364 0.350 RESID 120 (T): N 113.858 113.858 113.502 0.356 RESID 120 (T): CA 61.215 61.215 63.081 -1.866 RESID 120 (T): CB 69.508 69.508 69.064 0.444 RESID 121 (A): N 125.807 125.807 126.152 -0.345 RESID 121 (A): CA 52.281 52.281 51.178 1.103 RESID 121 (A): CB 18.623 18.623 17.929 0.694 RESID 123 (D): N 120.411 120.411 122.475 -2.064 RESID 123 (D): CA 54.167 54.167 53.124 1.043 RESID 123 (D): CB 40.695 40.695 42.056 -1.361 RESID 124 (N): N 118.149 118.149 117.268 0.881 RESID 124 (N): CA 52.771 52.771 52.600 0.171 RESID 124 (N): CB 38.304 38.304 39.191 -0.888 RESID 125 (L): N 121.358 121.358 122.709 -1.351 RESID 125 (L): CA 54.428 54.428 55.446 -1.018 RESID 125 (L): CB 41.350 41.350 41.319 0.031 RESID 126 (E): N 122.408 122.408 120.061 2.347 RESID 126 (E): CA 54.855 54.855 56.296 -1.441 RESID 126 (E): CB 30.472 30.472 31.008 -0.536 RESID 127 (Y): N 122.790 122.790 120.479 2.311 RESID 127 (Y): CA 56.528 56.528 57.401 -0.873 RESID 127 (Y): CB 40.982 40.982 40.946 0.036 RESID 128 (V): N 112.454 112.454 122.627 -10.173 RESID 128 (V): CA 57.940 57.940 60.447 -2.506 RESID 128 (V): CB 34.935 34.935 36.478 -1.543 RESID 129 (R): N 120.378 120.378 121.189 -0.811 RESID 129 (R): CA 52.534 52.534 53.801 -1.267 RESID 129 (R): CB 32.942 32.942 34.157 -1.215 RESID 130 (T): N 116.642 116.642 112.208 4.434 RESID 130 (T): CA 60.618 60.618 60.625 -0.007 RESID 130 (T): CB 69.170 69.170 70.914 -1.744 RESID 131 (L): N 122.909 122.909 122.955 -0.046 RESID 131 (L): CA 55.122 55.122 55.886 -0.764 RESID 131 (L): CB 43.108 43.108 42.839 0.269 RESID 132 (Y): N 112.904 112.904 118.542 -5.638 RESID 132 (Y): CA 54.230 54.230 59.345 -5.115 RESID 132 (Y): CB 42.672 42.672 39.785 2.887 RESID 133 (D): N 118.068 118.068 119.866 -1.798 RESID 133 (D): CA 54.351 54.351 55.566 -1.215 RESID 133 (D): CB 41.241 41.241 40.058 1.183 RESID 134 (F): N 121.035 121.035 124.270 -3.235 RESID 134 (F): CA 52.552 52.552 55.285 -2.733 RESID 134 (F): CB 41.217 41.217 41.986 -0.769 RESID 137 (N): N 119.181 119.181 117.471 1.710 RESID 137 (N): CA 44.670 44.670 54.206 -9.536 RESID 138 (D): N 120.719 120.719 120.155 0.564 RESID 138 (D): CA 52.992 52.992 53.715 -0.723 RESID 139 (A): N 124.259 124.259 121.041 3.218 RESID 139 (A): CA 54.513 54.513 53.760 0.753 RESID 139 (A): CB 18.045 18.045 19.845 -1.800 RESID 140 (E): N 115.408 115.408 119.303 -3.895 RESID 140 (E): CA 56.181 56.181 58.607 -2.426 RESID 140 (E): CB 28.619 28.619 30.024 -1.405 RESID 141 (D): N 121.886 121.886 114.730 7.156 RESID 141 (D): CA 54.736 54.736 52.809 1.927 RESID 141 (D): CB 41.305 41.305 43.333 -2.028 RESID 142 (L): N 127.676 127.676 125.075 2.601 RESID 142 (L): CA 50.955 50.955 52.966 -2.011 RESID 142 (L): CB 42.343 42.343 43.240 -0.897 RESID 144 (F): N 114.466 114.466 120.277 -5.811 RESID 144 (F): CA 55.543 55.543 55.275 0.268 RESID 144 (F): CB 40.581 40.581 40.682 -0.101 RESID 145 (K): N 121.343 121.343 118.902 2.441 RESID 145 (K): CA 53.043 53.043 53.660 -0.618 RESID 145 (K): CB 33.804 33.804 35.555 -1.751 RESID 146 (K): N 123.398 123.398 119.400 3.998 RESID 146 (K): CA 57.883 57.883 56.431 1.452 RESID 146 (K): CB 32.008 32.008 32.033 -0.025 RESID 148 (E): N 121.385 121.385 120.108 1.277 RESID 148 (E): CA 56.867 56.867 54.471 2.396 RESID 148 (E): CB 31.649 31.649 32.421 -0.772 RESID 149 (I): N 120.191 120.191 123.259 -3.068 RESID 149 (I): CA 58.621 58.621 59.346 -0.725 RESID 149 (I): CB 36.952 36.952 38.076 -1.124 RESID 150 (L): N 126.835 126.835 126.096 0.739 RESID 150 (L): CA 51.967 51.967 52.879 -0.912 RESID 150 (L): CB 44.182 44.182 45.663 -1.481 RESID 152 (I): N 125.048 125.048 129.089 -4.041 RESID 152 (I): CA 58.331 58.331 60.005 -1.675 RESID 152 (I): CB 34.093 34.093 35.026 -0.933 RESID 154 (E): N 117.382 117.382 116.768 0.614 RESID 154 (E): CA 55.289 55.289 54.981 0.308 RESID 154 (E): CB 32.842 32.842 33.679 -0.837 RESID 155 (K): N 121.274 121.274 123.917 -2.643 RESID 155 (K): CA 53.022 53.022 52.760 0.262 RESID 155 (K): CB 32.663 32.663 33.394 -0.731 RESID 157 (E): CA 53.785 53.785 54.507 -0.722 RESID 157 (E): CB 32.685 32.685 31.277 1.408 RESID 158 (E): N 117.530 117.530 121.826 -4.296 RESID 158 (E): CA 59.044 59.044 56.376 2.668 RESID 158 (E): CB 29.706 29.706 28.546 1.160 RESID 159 (Q): N 110.990 110.990 116.043 -5.053 RESID 159 (Q): CA 54.942 54.942 56.697 -1.755 RESID 159 (Q): CB 28.572 28.572 29.264 -0.692 RESID 160 (W): N 120.001 120.001 120.658 -0.657 RESID 160 (W): CA 56.175 56.175 56.712 -0.537 RESID 160 (W): CB 31.796 31.796 32.260 -0.464 RESID 161 (W): N 120.704 120.704 122.183 -1.479 RESID 161 (W): CA 51.889 51.889 54.492 -2.603 RESID 161 (W): CB 32.772 32.772 31.752 1.020 RESID 162 (S): N 115.780 115.780 120.315 -4.535 RESID 162 (S): CA 57.011 57.011 58.052 -1.041 RESID 162 (S): CB 63.948 63.948 62.166 1.782 RESID 163 (A): N 130.675 130.675 127.889 2.786 RESID 163 (A): CA 50.029 50.029 50.115 -0.086 RESID 163 (A): CB 25.500 25.500 22.376 3.124 RESID 164 (R): N 117.594 117.594 119.217 -1.623 RESID 164 (R): CA 52.975 52.975 53.501 -0.526 RESID 164 (R): CB 34.260 34.260 32.757 1.503 RESID 165 (N): N 123.886 123.886 122.072 1.814 RESID 165 (N): CA 50.332 50.332 51.945 -1.613 RESID 165 (N): CB 39.487 39.487 39.647 -0.160 RESID 166 (K): N 118.469 118.469 119.490 -1.021 RESID 166 (K): CA 58.430 58.430 59.098 -0.668 RESID 166 (K): CB 30.918 30.918 32.257 -1.339 RESID 167 (D): N 118.177 118.177 115.894 2.283 RESID 167 (D): CA 54.212 54.212 54.196 0.016 RESID 167 (D): CB 41.178 41.178 41.523 -0.345 RESID 168 (G): N 107.922 107.922 107.488 0.434 RESID 168 (G): CA 44.783 44.783 44.902 -0.119 RESID 169 (R): N 124.284 124.284 120.099 4.185 RESID 169 (R): CA 56.106 56.106 54.336 1.770 RESID 169 (R): CB 29.648 29.648 33.588 -3.940 RESID 171 (G): N 112.491 112.491 114.725 -2.234 RESID 171 (G): CA 45.361 45.361 44.216 1.145 RESID 172 (M): N 117.288 117.288 120.619 -3.331 RESID 172 (M): CA 53.536 53.536 54.771 -1.235 RESID 172 (M): CB 30.838 30.838 32.480 -1.642 RESID 173 (I): N 113.348 113.348 120.108 -6.760 RESID 173 (I): CA 56.284 56.284 57.574 -1.290 RESID 173 (I): CB 40.870 40.870 40.544 0.326 RESID 174 (P): CA 66.290 66.290 61.222 5.068 RESID 174 (P): CB 28.993 28.993 30.842 -1.849 RESID 175 (V): N 127.997 127.997 124.626 3.371 RESID 175 (V): CA 59.356 59.356 67.411 -8.055 RESID 177 (Y): N 115.832 115.832 115.221 0.611 RESID 177 (Y): CA 56.756 56.756 56.475 0.281 RESID 177 (Y): CB 37.507 37.507 39.230 -1.724 RESID 178 (V): N 111.416 111.416 114.089 -2.673 RESID 178 (V): CA 58.307 58.307 59.828 -1.520 RESID 178 (V): CB 34.602 34.602 33.916 0.686 RESID 179 (E): N 118.608 118.608 120.001 -1.393 RESID 179 (E): CA 53.114 53.114 55.538 -2.424 RESID 179 (E): CB 32.712 32.712 30.606 2.106 RESID 180 (K): N 124.230 124.230 118.741 5.489 RESID 180 (K): CA 57.318 57.318 55.720 1.598 RESID 180 (K): CB 31.675 31.675 33.038 -1.363 RESID 181 (L): N 125.291 125.291 122.714 2.577 RESID 181 (L): CA 54.470 54.470 55.087 -0.617 RESID 181 (L): CB 41.625 41.625 43.068 -1.442 RESID 182 (V): N 123.378 123.378 121.107 2.271 RESID 182 (V): CA 61.613 61.613 64.518 -2.905 RESID 182 (V): CB 32.085 32.085 32.039 0.046 RESID 183 (R): N 125.862 125.862 117.777 8.085 RESID 183 (R): CA 57.801 57.801 55.228 2.573 RESID 183 (R): CB 30.091 30.091 32.745 -2.654 RESID 185 (S): N 116.511 116.511 119.847 -3.336 RESID 185 (S): CA 58.428 58.428 56.783 1.645 RESID 185 (S): CB 69.737 69.737 62.706 7.031 RESID 190 (H): CA 54.229 54.229 56.748 -2.519 RESID 190 (H): CB 35.112 35.112 32.799 2.313 RESID 191 (G): N 109.535 109.535 108.827 0.708 RESID 191 (G): CA 45.227 45.227 45.699 -0.472 RESID 192 (N): N 118.891 118.891 117.962 0.929 RESID 192 (N): HA 4.312 4.312 4.387 -0.075 RESID 192 (N): CA 57.787 57.787 54.002 3.785 RESID 193 (R): N 120.781 120.781 119.010 1.771 RESID 197 (S): HA 4.382 4.382 4.852 -0.470 RESID 197 (S): CA 58.661 58.661 58.048 0.613 RESID 197 (S): CB 62.966 62.966 64.356 -1.390 RESID 198 (Y): N 121.459 121.459 127.386 -5.927 RESID 198 (Y): HA 4.544 4.544 4.571 -0.027 RESID 198 (Y): CA 58.061 58.061 58.486 -0.424 RESID 198 (Y): CB 38.732 38.732 39.253 -0.521 RESID 199 (G): N 110.072 110.072 108.123 1.949 RESID 199 (G): CA 45.218 45.218 44.813 0.404 RESID 200 (I): N 121.539 121.539 115.815 5.724 RESID 200 (I): CA 58.102 58.102 57.446 0.656 RESID 200 (I): CB 37.760 37.760 39.773 -2.013 RESID 201 (P): CA 53.893 53.893 62.831 -8.938 RESID 201 (P): CB 29.042 29.042 31.895 -2.853 RESID 202 (E): N 122.461 122.461 123.315 -0.854 RESID 202 (E): CA 62.490 62.490 58.384 4.106 RESID 202 (E): CB 31.170 31.170 27.990 3.180 RESID 203 (P): CA 62.803 62.803 62.120 0.683 RESID 203 (P): CB 31.220 31.220 30.120 1.099 RESID 204 (A): N 123.314 123.314 124.491 -1.177 RESID 204 (A): HA 4.182 4.182 4.280 -0.098 RESID 204 (A): CA 52.675 52.675 51.537 1.138 RESID 204 (A): CB 19.451 19.451 19.723 -0.272 RESID 205 (H): N 117.874 117.874 117.316 0.558 RESID 209 (Q): N 119.785 119.785 121.833 -2.048 RESID 209 (Q): CA 61.474 61.474 52.989 8.485 RESID 209 (Q): CB 32.039 32.039 29.593 2.446 RESID 210 (P): HA 4.338 4.338 4.869 -0.530 RESID 210 (P): CA 63.538 63.538 62.277 1.261 RESID 211 (Q): N 119.284 119.284 126.396 -7.112 RESID 211 (Q): HA 4.377 4.377 4.102 0.275 RESID 211 (Q): CA 55.859 55.859 58.598 -2.739 RESID 211 (Q): CB 29.577 29.577 29.146 0.430 RESID 212 (T): CB 69.890 69.890 68.401 1.489 RESID 213 (T): N 108.487 108.487 113.772 -5.285 RESID 213 (T): CA 61.236 61.236 63.393 -2.157 RESID 213 (T): CB 69.091 69.091 68.262 0.829 RESID 214 (T): N 119.432 119.432 117.671 1.761 RESID 214 (T): CA 59.425 59.425 59.215 0.210 RESID 214 (T): CB 69.251 69.251 68.385 0.866 RESID 215 (P): HA 4.361 4.361 4.362 -0.001 RESID 215 (P): CA 63.320 63.320 62.948 0.372 RESID 215 (P): CB 31.918 31.918 32.181 -0.263 RESID 216 (L): N 121.605 121.605 120.667 0.938 RESID 216 (L): CA 52.203 52.203 54.192 -1.989 RESID 216 (L): CB 42.451 42.451 41.820 0.631 RESID 217 (P): HA 4.398 4.398 4.556 -0.158 RESID 217 (P): CA 62.984 62.984 62.693 0.291 RESID 217 (P): CB 31.968 31.968 31.645 0.323 RESID 218 (A): N 124.044 124.044 129.134 -5.090 RESID 218 (A): HA 4.309 4.309 4.461 -0.152 RESID 218 (A): CA 52.379 52.379 51.440 0.939 RESID 218 (A): CB 19.245 19.245 18.922 0.323 RESID 219 (V): N 118.897 118.897 122.278 -3.381 RESID 219 (V): HA 4.142 4.142 4.154 -0.012 RESID 219 (V): CA 62.102 62.102 62.307 -0.205 RESID 219 (V): CB 32.923 32.923 33.199 -0.276 RESID 220 (S): N 119.045 119.045 123.167 -4.122 RESID 220 (S): HA 4.435 4.435 4.587 -0.152 RESID 220 (S): CA 58.436 58.436 58.175 0.261 RESID 220 (S): CB 63.938 63.938 63.988 -0.050 RESID 221 (G): N 110.998 110.998 111.383 -0.385 RESID 221 (G): CA 45.286 45.286 44.690 0.596 RESID 222 (S): N 115.516 115.516 120.916 -5.400 RESID 222 (S): HA 4.763 4.763 4.574 0.189 RESID 222 (S): CA 56.407 56.407 55.733 0.674 RESID 222 (S): CB 64.090 64.090 63.739 0.351 RESID 223 (P): HA 4.417 4.417 4.510 -0.093 RESID 223 (P): CA 63.805 63.805 63.207 0.598 RESID 223 (P): CB 32.081 32.081 32.234 -0.153 RESID 224 (G): N 109.177 109.177 110.257 -1.080 RESID 224 (G): CA 45.182 45.182 44.295 0.887 RESID 225 (A): N 123.624 123.624 122.933 0.691 RESID 225 (A): CA 51.878 51.878 52.152 -0.274 RESID 225 (A): CB 19.169 19.169 19.652 -0.483 RESID 226 (A): N 123.209 123.209 126.641 -3.432 RESID 226 (A): HA 4.350 4.350 4.390 -0.040 RESID 226 (A): CA 52.535 52.535 51.752 0.783 RESID 226 (A): CB 19.171 19.171 17.768 1.403 RESID 227 (I): N 120.082 120.082 117.841 2.241 RESID 227 (I): HA 4.177 4.177 3.998 0.179 RESID 227 (I): CA 61.018 61.018 62.857 -1.839 RESID 227 (I): CB 38.872 38.872 38.377 0.495 RESID 228 (T): N 117.201 117.201 113.850 3.351 RESID 228 (T): HA 4.187 4.187 4.591 -0.404 RESID 228 (T): CA 57.639 57.639 59.894 -2.255 RESID 228 (T): CB 69.945 69.945 70.014 -0.069 RESID 229 (P): HA 4.409 4.409 4.757 -0.348 RESID 229 (P): CA 62.815 62.815 62.474 0.341 RESID 229 (P): CB 32.179 32.179 31.287 0.892 RESID 230 (L): N 123.595 123.595 124.008 -0.413 RESID 230 (L): HA 4.595 4.595 4.979 -0.384 RESID 230 (L): CA 53.030 53.030 51.731 1.299 RESID 230 (L): CB 41.725 41.725 42.535 -0.810 RESID 231 (P): HA 4.424 4.424 4.569 -0.145 RESID 231 (P): CA 63.144 63.144 62.295 0.849 RESID 231 (P): CB 32.082 32.082 31.809 0.273 RESID 232 (S): N 115.140 115.140 121.384 -6.244 RESID 232 (S): HA 4.492 4.492 4.519 -0.027 RESID 232 (S): CA 58.152 58.152 58.889 -0.737 RESID 232 (S): CB 64.017 64.017 64.110 -0.093 RESID 233 (T): N 115.138 115.138 115.314 -0.176 RESID 233 (T): HA 4.403 4.403 4.262 0.141 RESID 233 (T): CA 61.889 61.889 62.074 -0.185 RESID 233 (T): CB 69.451 69.451 67.914 1.537 RESID 234 (Q): N 122.022 122.022 127.557 -5.535 RESID 234 (Q): HA 4.295 4.295 4.238 0.057 RESID 234 (Q): CA 56.382 56.382 55.674 0.708 RESID 234 (Q): CB 29.506 29.506 27.250 2.256 RESID 235 (N): N 119.590 119.590 120.562 -0.972 RESID 235 (N): HA 4.775 4.775 4.584 0.191 RESID 235 (N): CA 53.191 53.191 54.435 -1.244 RESID 235 (N): CB 39.307 39.307 38.961 0.346 RESID 236 (G): N 109.407 109.407 108.648 0.759 RESID 236 (G): CA 44.727 44.727 44.213 0.514 RESID 237 (P): HA 4.398 4.398 4.521 -0.123 RESID 237 (P): CA 62.860 62.860 61.989 0.871 RESID 237 (P): CB 32.417 32.417 32.437 -0.020 RESID 238 (V): N 120.579 120.579 122.577 -1.998 RESID 238 (V): HA 4.195 4.195 3.935 0.260 RESID 238 (V): CA 61.173 61.173 61.642 -0.469 RESID 238 (V): CB 34.301 34.301 33.332 0.969 RESID 239 (F): N 123.541 123.541 123.931 -0.390 RESID 239 (F): HA 5.488 5.488 4.817 0.671 RESID 239 (F): CA 57.022 57.022 56.403 0.619 RESID 239 (F): CB 42.509 42.509 40.645 1.864 RESID 240 (A): N 120.910 120.910 126.015 -5.105 RESID 240 (A): HA 5.246 5.246 5.369 -0.123 RESID 240 (A): CA 50.223 50.223 51.006 -0.783 RESID 240 (A): CB 23.672 23.672 22.558 1.114 RESID 241 (K): N 121.243 121.243 124.992 -3.749 RESID 241 (K): HA 5.381 5.381 5.004 0.377 RESID 241 (K): CA 53.648 53.648 54.064 -0.416 RESID 241 (K): CB 35.387 35.387 33.387 2.000 RESID 242 (A): N 126.865 126.865 126.165 0.700 RESID 242 (A): HA 4.777 4.777 4.615 0.162 RESID 242 (A): CA 52.722 52.722 50.882 1.840 RESID 242 (A): CB 19.246 19.246 18.966 0.280 RESID 243 (I): N 118.787 118.787 118.336 0.451 RESID 243 (I): HA 4.454 4.454 4.175 0.279 RESID 243 (I): CA 60.613 60.613 60.369 0.244 RESID 243 (I): CB 39.232 39.232 37.758 1.474 RESID 244 (Q): N 121.635 121.635 118.114 3.521 RESID 244 (Q): HA 4.283 4.283 4.447 -0.164 RESID 244 (Q): CA 54.750 54.750 54.192 0.558 RESID 244 (Q): CB 32.262 32.262 31.265 0.997 RESID 245 (K): N 124.348 124.348 120.052 4.296 RESID 245 (K): HA 3.962 3.962 4.513 -0.551 RESID 245 (K): CA 56.413 56.413 55.659 0.754 RESID 245 (K): CB 33.822 33.822 33.652 0.170 RESID 246 (R): N 127.188 127.188 125.536 1.652 RESID 246 (R): HA 4.662 4.662 4.652 0.010 RESID 246 (R): CA 56.006 56.006 56.087 -0.081 RESID 246 (R): CB 32.987 32.987 33.030 -0.043 RESID 247 (V): HA 4.518 4.518 4.749 -0.231 RESID 247 (V): CA 59.559 59.559 58.482 1.077 RESID 248 (P): HA 4.329 4.329 4.624 -0.295 RESID 248 (P): CA 62.064 62.064 61.332 0.732 RESID 248 (P): CB 33.002 33.002 33.746 -0.744 RESID 249 (C): HA 4.260 4.260 4.245 0.015 RESID 249 (C): CA 55.886 55.886 58.163 -2.277 RESID 249 (C): CB 34.146 34.146 29.581 4.565 RESID 250 (A): HA 3.927 3.927 4.049 -0.122 RESID 250 (A): CA 54.881 54.881 54.282 0.599 RESID 250 (A): CB 18.442 18.442 19.041 -0.599 RESID 251 (Y): N 110.680 110.680 114.005 -3.325 RESID 251 (Y): HA 4.490 4.490 4.540 -0.050 RESID 251 (Y): CA 56.770 56.770 55.718 1.052 RESID 251 (Y): CB 37.208 37.208 38.570 -1.362 RESID 252 (D): N 121.861 121.861 120.329 1.532 RESID 252 (D): HA 4.760 4.760 4.348 0.412 RESID 252 (D): CA 52.807 52.807 54.509 -1.702 RESID 252 (D): CB 40.449 40.449 41.348 -0.899 RESID 253 (K): N 123.166 123.166 127.468 -4.302 RESID 253 (K): HA 4.265 4.265 4.547 -0.282 RESID 253 (K): CA 57.598 57.598 55.103 2.495 RESID 253 (K): CB 32.102 32.102 31.770 0.332 RESID 254 (T): N 108.359 108.359 111.916 -3.557 RESID 254 (T): HA 4.514 4.514 3.856 0.658 RESID 254 (T): CA 61.588 61.588 63.399 -1.811 RESID 254 (T): CB 69.820 69.820 66.462 3.358 RESID 255 (A): N 124.773 124.773 123.516 1.257 RESID 255 (A): HA 4.511 4.511 4.780 -0.269 RESID 255 (A): CA 51.921 51.921 50.044 1.877 RESID 255 (A): CB 20.296 20.296 20.005 0.291 RESID 256 (L): N 124.291 124.291 126.647 -2.356 RESID 256 (L): HA 4.328 4.328 4.484 -0.156 RESID 256 (L): CA 54.102 54.102 54.322 -0.220 RESID 256 (L): CB 44.665 44.665 43.864 0.801 RESID 257 (A): N 129.605 129.605 128.474 1.131 RESID 257 (A): HA 4.446 4.446 4.449 -0.003 RESID 257 (A): CA 51.731 51.731 51.343 0.388 RESID 257 (A): CB 19.140 19.140 19.691 -0.551 RESID 258 (L): N 119.314 119.314 124.236 -4.922 RESID 258 (L): HA 4.783 4.783 4.633 0.150 RESID 258 (L): CA 53.748 53.748 54.005 -0.257 RESID 258 (L): CB 46.415 46.415 44.996 1.419 RESID 259 (E): N 123.840 123.840 123.752 0.088 RESID 259 (E): HA 4.437 4.437 4.503 -0.066 RESID 259 (E): CA 53.556 53.556 54.755 -1.199 RESID 259 (E): CB 31.199 31.199 32.382 -1.183 RESID 260 (V): N 122.142 122.142 122.623 -0.481 RESID 260 (V): HA 2.925 2.925 4.288 -1.363 RESID 260 (V): CA 65.971 65.971 64.198 1.772 RESID 260 (V): CB 30.788 30.788 30.897 -0.109 RESID 261 (G): N 116.007 116.007 117.575 -1.568 RESID 261 (G): CA 44.670 44.670 45.528 -0.858 RESID 262 (D): N 121.962 121.962 119.950 2.012 RESID 262 (D): HA 4.410 4.410 5.111 -0.701 RESID 262 (D): CA 55.989 55.989 51.736 4.253 RESID 262 (D): CB 41.819 41.819 43.605 -1.786 RESID 263 (I): N 121.474 121.474 119.689 1.785 RESID 263 (I): HA 4.691 4.691 4.436 0.255 RESID 263 (I): CA 60.106 60.106 60.218 -0.112 RESID 263 (I): CB 36.987 36.987 38.087 -1.100 RESID 264 (V): N 128.739 128.739 128.023 0.716 RESID 264 (V): HA 4.338 4.338 4.089 0.249 RESID 264 (V): CA 60.119 60.119 61.620 -1.501 RESID 264 (V): CB 34.541 34.541 31.930 2.611 RESID 265 (K): N 128.128 128.128 129.298 -1.170 RESID 265 (K): HA 4.343 4.343 4.340 0.003 RESID 265 (K): CA 55.549 55.549 56.103 -0.554 RESID 265 (K): CB 33.148 33.148 31.819 1.329 RESID 266 (V): N 129.602 129.602 124.960 4.642 RESID 266 (V): HA 4.316 4.316 4.273 0.043 RESID 266 (V): CA 63.648 63.648 61.489 2.159 RESID 266 (V): CB 31.499 31.499 34.537 -3.038 RESID 267 (T): N 120.014 120.014 123.782 -3.768 RESID 267 (T): HA 4.297 4.297 4.526 -0.229 RESID 267 (T): CA 62.574 62.574 61.147 1.427 RESID 267 (T): CB 68.707 68.707 69.036 -0.329 RESID 268 (R): N 120.869 120.869 122.880 -2.011 RESID 268 (R): HA 4.257 4.257 4.623 -0.366 RESID 268 (R): CA 57.117 57.117 54.667 2.450 RESID 268 (R): CB 33.829 33.829 31.201 2.628 RESID 269 (M): N 125.443 125.443 123.991 1.452 RESID 269 (M): HA 3.196 3.196 4.323 -1.127 RESID 269 (M): CA 53.970 53.970 54.459 -0.489 RESID 269 (M): CB 32.676 32.676 33.389 -0.713 RESID 270 (N): N 119.118 119.118 125.400 -6.282 RESID 270 (N): HA 4.634 4.634 4.926 -0.292 RESID 270 (N): CA 53.644 53.644 52.739 0.905 RESID 270 (N): CB 39.845 39.845 40.012 -0.167 RESID 271 (I): N 122.517 122.517 119.890 2.627 RESID 271 (I): HA 4.108 4.108 4.073 0.035 RESID 271 (I): CA 62.604 62.604 62.314 0.290 RESID 271 (I): CB 38.198 38.198 38.194 0.004 RESID 272 (N): HA 4.527 4.527 4.578 -0.051 RESID 272 (N): CA 53.225 53.225 54.976 -1.751 RESID 272 (N): CB 37.565 37.565 38.845 -1.280 RESID 273 (G): N 107.075 107.075 104.970 2.105 RESID 273 (G): CA 45.635 45.635 45.027 0.608 RESID 274 (Q): N 120.689 120.689 120.859 -0.170 RESID 274 (Q): HA 4.551 4.551 4.518 0.033 RESID 274 (Q): CA 54.556 54.556 54.344 0.212 RESID 274 (Q): CB 28.572 28.572 29.800 -1.228 RESID 275 (W): N 125.527 125.527 122.979 2.548 RESID 275 (W): HA 4.853 4.853 4.739 0.114 RESID 275 (W): CA 54.454 54.454 53.702 0.752 RESID 275 (W): CB 32.069 32.069 31.234 0.835 RESID 276 (E): N 119.052 119.052 120.776 -1.724 RESID 276 (E): HA 5.190 5.190 5.697 -0.507 RESID 276 (E): CA 54.288 54.288 54.740 -0.452 RESID 276 (E): CB 33.643 33.643 33.179 0.464 RESID 277 (G): N 111.446 111.446 112.567 -1.121 RESID 277 (G): CA 46.723 46.723 44.016 2.707 RESID 278 (E): N 117.774 117.774 120.782 -3.008 RESID 278 (E): HA 5.761 5.761 4.950 0.811 RESID 278 (E): CA 54.131 54.131 55.860 -1.729 RESID 278 (E): CB 34.534 34.534 31.074 3.460 RESID 279 (V): N 123.844 123.844 123.686 0.158 RESID 279 (V): HA 4.457 4.457 4.404 0.053 RESID 279 (V): CA 61.400 61.400 60.650 0.750 RESID 279 (V): CB 34.674 34.674 35.041 -0.367 RESID 280 (N): N 126.059 126.059 123.972 2.087 RESID 280 (N): HA 4.426 4.426 4.409 0.017 RESID 280 (N): CA 54.415 54.415 53.519 0.896 RESID 280 (N): CB 37.888 37.888 38.233 -0.345 RESID 281 (G): N 104.651 104.651 103.276 1.375 RESID 281 (G): CA 45.638 45.638 45.121 0.517 RESID 282 (R): N 122.578 122.578 118.021 4.557 RESID 282 (R): HA 4.587 4.587 4.816 -0.229 RESID 282 (R): CA 55.271 55.271 53.873 1.398 RESID 282 (R): CB 31.757 31.757 33.038 -1.281 RESID 283 (K): N 121.650 121.650 123.299 -1.649 RESID 283 (K): HA 5.564 5.564 5.598 -0.034 RESID 283 (K): CA 54.693 54.693 54.785 -0.092 RESID 283 (K): CB 36.040 36.040 34.169 1.871 RESID 284 (G): CA 46.011 46.011 44.776 1.235 RESID 285 (L): N 119.679 119.679 121.196 -1.517 RESID 285 (L): HA 5.718 5.718 5.676 0.042 RESID 285 (L): CA 53.656 53.656 54.068 -0.412 RESID 285 (L): CB 44.813 44.813 43.765 1.048 RESID 286 (F): N 118.836 118.836 118.570 0.266 RESID 286 (F): HA 4.991 4.991 5.028 -0.037 RESID 286 (F): CA 55.362 55.362 54.612 0.750 RESID 286 (F): CB 38.787 38.787 40.046 -1.259 RESID 287 (P): HA 4.757 4.757 4.636 0.121 RESID 287 (P): CA 61.416 61.416 61.809 -0.392 RESID 287 (P): CB 31.718 31.718 32.117 -0.399 RESID 288 (F): HA 3.384 3.384 3.715 -0.331 RESID 288 (F): CA 59.474 59.474 59.706 -0.232 RESID 288 (F): CB 34.987 34.987 37.761 -2.774 RESID 289 (T): N 107.955 107.955 114.265 -6.310 RESID 289 (T): HA 3.589 3.589 3.970 -0.381 RESID 289 (T): CA 62.243 62.243 63.023 -0.780 RESID 289 (T): CB 69.485 69.485 66.345 3.140 RESID 290 (H): N 119.228 119.228 116.848 2.380 RESID 290 (H): HA 4.196 4.196 4.673 -0.477 RESID 290 (H): CA 57.635 57.635 57.063 0.572 RESID 290 (H): CB 30.329 30.329 32.828 -2.498 RESID 291 (V): N 110.180 110.180 116.108 -5.928 RESID 291 (V): HA 5.432 5.432 4.609 0.823 RESID 291 (V): CA 58.301 58.301 60.490 -2.189 RESID 291 (V): CB 36.124 36.124 33.007 3.117 RESID 292 (K): N 119.426 119.426 124.885 -5.459 RESID 292 (K): HA 4.857 4.857 4.728 0.129 RESID 292 (K): CA 54.647 54.647 54.680 -0.033 RESID 292 (K): CB 36.066 36.066 34.295 1.771 RESID 293 (I): N 128.690 128.690 126.982 1.708 RESID 293 (I): HA 4.509 4.509 4.164 0.345 RESID 293 (I): CA 62.563 62.563 61.269 1.294 RESID 293 (I): CB 38.076 38.076 36.393 1.683 RESID 294 (F): N 126.639 126.639 127.205 -0.566 RESID 294 (F): HA 4.898 4.898 4.957 -0.059 RESID 294 (F): CA 56.335 56.335 55.600 0.735 RESID 294 (F): CB 41.872 41.872 40.535 1.337 RESID 295 (D): N 122.972 122.972 121.335 1.637 RESID 295 (D): HA 4.980 4.980 4.837 0.143 RESID 295 (D): CA 51.109 51.109 53.194 -2.085 RESID 295 (D): CB 42.157 42.157 41.286 0.871 RESID 296 (P): HA 4.415 4.415 4.614 -0.199 RESID 296 (P): CA 63.547 63.547 62.494 1.053 RESID 296 (P): CB 32.118 32.118 30.880 1.238 RESID 297 (Q): N 120.700 120.700 116.785 3.915 RESID 297 (Q): HA 4.274 4.274 4.180 0.094 RESID 297 (Q): CA 56.427 56.427 56.734 -0.307 RESID 297 (Q): CB 29.292 29.292 28.255 1.037 RESID 298 (N): HA 4.987 4.987 4.951 0.036 RESID 298 (N): CA 50.948 50.948 50.525 0.423 RESID 299 (P): CA 63.406 63.406 62.003 1.403 RESID 299 (P): CB 31.421 31.421 31.501 -0.080 RESID 300 (D): N 119.529 119.529 118.780 0.749 RESID 300 (D): CA 54.178 54.178 54.337 -0.159 RESID 300 (D): CB 40.661 40.661 41.185 -0.524 RESID 301 (E): N 120.443 120.443 124.459 -4.016 RESID 301 (E): CA 56.188 56.188 57.673 -1.485 RESID 301 (E): CB 29.507 29.507 29.958 -0.451 N HA C CA CB H RESID 3 (S): ----- 0.125 ----- 0.386 2.062 ----- RESID 4 (A): -2.291 0.167 ----- -0.271 1.255 ----- RESID 5 (R): -1.110 -0.119 ----- 0.660 -0.824 ----- RESID 6 (F): -3.251 -0.001 ----- 0.453 -1.076 ----- RESID 7 (D): 3.326 0.289 ----- -0.997 -1.464 ----- RESID 8 (S): ----- -0.554 ----- 3.174 ----- ----- RESID 9 (S): -1.182 -0.256 ----- 0.530 -0.808 ----- RESID 10 (D): 0.076 -0.075 ----- -0.975 -1.976 ----- RESID 11 (R): -0.545 ----- ----- -0.875 -0.337 ----- RESID 12 (S): 0.765 0.462 ----- 0.786 0.365 ----- RESID 13 (A): -0.803 -0.158 ----- -0.327 -0.379 ----- RESID 14 (W): -4.498 0.048 ----- 0.097 1.802 ----- RESID 15 (Y): -1.467 0.744 ----- -1.629 -1.383 ----- RESID 16 (M): -1.488 0.106 ----- 0.397 7.396 ----- RESID 17 (G): -2.232 ----- ----- 0.708 ----- ----- RESID 18 (P): ----- 0.220 ----- 0.008 -1.520 ----- RESID 19 (V): 2.035 -0.330 ----- 1.947 -1.178 ----- RESID 20 (S): 11.783 -0.268 ----- 0.433 1.513 ----- RESID 21 (R): 2.269 ----- ----- 0.539 0.291 ----- RESID 22 (Q): -1.380 -0.067 ----- 0.332 1.215 ----- RESID 23 (E): 2.288 0.024 ----- 0.120 2.609 ----- RESID 24 (A): 0.589 -0.131 ----- 0.159 -0.032 ----- RESID 25 (Q): -0.679 -0.080 ----- 0.644 0.998 ----- RESID 26 (T): 4.232 -0.271 ----- 3.268 0.444 ----- RESID 27 (R): -0.290 -0.248 ----- 1.735 -0.347 ----- RESID 28 (L): -4.267 -0.061 ----- 1.678 3.682 ----- RESID 29 (Q): -0.654 -0.143 ----- 0.287 0.305 ----- RESID 30 (G): 3.617 ----- ----- 0.866 ----- ----- RESID 31 (Q): 0.433 0.430 ----- -2.616 2.193 ----- RESID 32 (R): 2.426 -0.017 ----- 0.028 -0.985 ----- RESID 33 (H): 7.189 0.068 ----- -0.206 -0.035 ----- RESID 34 (G): 0.713 ----- ----- 0.757 ----- ----- RESID 35 (M): 5.182 -0.224 ----- 0.937 -2.474 ----- RESID 36 (F): 4.810 0.257 ----- 0.721 2.501 ----- RESID 37 (L): -1.526 -0.555 ----- 1.068 -0.813 ----- RESID 38 (V): -1.828 0.926 ----- -0.496 1.549 ----- RESID 39 (R): -3.806 0.607 ----- -0.874 2.155 ----- RESID 40 (D): 1.243 -0.621 ----- 1.068 -0.088 ----- RESID 41 (S): -5.589 0.373 ----- -3.153 0.155 ----- RESID 42 (S): 16.182 -0.244 ----- 0.752 -0.483 ----- RESID 43 (T): ----- -0.400 ----- 2.134 -1.173 ----- RESID 44 (C): ----- 0.150 ----- -3.996 12.739 ----- RESID 45 (P): ----- -0.354 ----- 0.060 0.202 ----- RESID 46 (G): 0.099 ----- ----- 0.314 ----- ----- RESID 47 (D): -0.889 0.572 ----- -1.018 -0.673 ----- RESID 48 (Y): 0.454 -0.011 ----- 0.616 0.633 ----- RESID 49 (V): -0.856 0.212 ----- -0.755 1.179 ----- RESID 50 (L): -1.664 0.114 ----- -1.026 2.074 ----- RESID 51 (S): 2.403 0.845 ----- 1.546 1.594 ----- RESID 52 (V): -5.310 0.185 ----- -0.640 2.499 ----- RESID 53 (S): -1.470 0.128 ----- 0.244 -1.637 ----- RESID 54 (E): 10.634 -0.069 ----- 2.523 -1.330 ----- RESID 55 (N): 6.629 0.227 ----- 0.518 0.144 ----- RESID 56 (S): -2.907 0.334 ----- 0.166 0.470 ----- RESID 57 (R): 3.529 0.782 ----- -0.936 0.062 ----- RESID 58 (V): 0.426 0.576 ----- -0.839 3.201 ----- RESID 59 (S): 2.597 0.058 ----- -0.104 2.540 ----- RESID 60 (H): -6.568 0.196 ----- -0.007 3.709 ----- RESID 61 (Y): 0.414 -0.211 ----- -0.651 2.190 ----- RESID 62 (I): 2.457 0.047 ----- 0.370 -1.329 ----- RESID 63 (I): 0.178 -0.025 ----- -0.569 -1.095 ----- RESID 64 (N): -2.916 -0.596 ----- 0.645 1.009 ----- RESID 65 (S): 3.022 0.120 ----- 0.201 -0.094 ----- RESID 66 (L): -1.278 -0.085 ----- 0.615 -0.219 ----- RESID 68 (N): ----- -0.300 ----- 0.380 -1.308 ----- RESID 69 (R): -4.808 0.054 ----- 0.407 -1.016 ----- RESID 70 (R): 2.810 -0.401 ----- 2.096 -0.732 ----- RESID 71 (F): -0.676 -0.185 ----- 0.919 1.018 ----- RESID 72 (K): -2.349 0.287 ----- -0.206 3.709 ----- RESID 73 (I): -4.440 0.134 ----- -1.224 2.641 ----- RESID 74 (G): -1.895 ----- ----- 1.986 ----- ----- RESID 75 (D): 9.501 0.481 ----- -2.275 0.621 ----- RESID 76 (Q): 0.327 ----- ----- -1.302 2.057 ----- RESID 77 (E): -4.164 ----- ----- -1.283 4.222 ----- RESID 78 (F): -4.540 0.069 ----- -0.216 4.697 ----- RESID 79 (D): -1.692 0.136 ----- -0.246 0.317 ----- RESID 80 (H): -1.351 -0.027 ----- -0.658 1.382 ----- RESID 81 (L): -0.545 -0.319 ----- -0.971 -0.430 ----- RESID 82 (P): ----- -0.089 ----- 2.071 0.003 ----- RESID 83 (A): 6.160 -0.675 ----- 1.752 -1.075 ----- RESID 84 (L): 5.826 -1.133 ----- 1.141 1.525 ----- RESID 85 (L): -1.029 -0.408 ----- 0.002 0.235 ----- RESID 86 (E): -0.953 -0.407 ----- 0.470 0.164 ----- RESID 87 (F): 2.035 -0.169 ----- 2.518 -0.796 ----- RESID 88 (Y): -1.053 0.739 ----- 3.026 -0.447 ----- RESID 89 (K): -1.836 0.408 ----- 0.710 2.311 ----- RESID 90 (I): -0.359 0.145 ----- -0.909 2.349 ----- RESID 91 (H): -1.822 0.051 ----- -0.775 -1.508 ----- RESID 92 (Y): 3.176 -0.203 ----- 0.246 3.637 ----- RESID 93 (L): 2.651 -0.356 ----- 0.552 -3.568 ----- RESID 94 (D): 3.870 0.241 ----- 1.857 1.310 ----- RESID 95 (T): -9.132 0.446 ----- -4.489 2.434 ----- RESID 96 (T): 0.993 0.386 ----- 0.054 0.222 ----- RESID 97 (T): 1.088 ----- ----- 0.659 -0.156 ----- RESID 98 (L): -4.618 0.032 ----- -0.615 0.531 ----- RESID 99 (I): -2.043 0.045 ----- -0.635 0.600 ----- RESID 100 (E): -2.298 ----- ----- -0.460 -2.212 ----- RESID 101 (P): ----- 0.797 ----- -7.535 -0.687 ----- RESID 102 (A): 1.284 0.190 ----- -0.103 -1.044 ----- RESID 103 (P): ----- -0.156 ----- -0.191 -0.692 ----- RESID 104 (R): ----- -0.117 ----- -1.374 ----- ----- RESID 106 (P): ----- ----- ----- -6.721 0.237 ----- RESID 107 (S): 9.746 ----- ----- 3.708 0.515 ----- RESID 109 (P): ----- ----- ----- -0.892 -0.680 ----- RESID 110 (M): 1.628 ----- ----- 0.061 1.986 ----- RESID 111 (G): 0.577 ----- ----- -0.096 ----- ----- RESID 112 (S): -0.569 ----- ----- -0.981 -3.093 ----- RESID 114 (S): 3.739 ----- ----- -0.038 -0.207 ----- RESID 115 (A): 1.940 ----- ----- -1.868 0.350 ----- RESID 120 (T): 0.356 ----- ----- -1.866 0.444 ----- RESID 121 (A): -0.345 ----- ----- 1.103 0.694 ----- RESID 123 (D): -2.064 ----- ----- 1.043 -1.361 ----- RESID 124 (N): 0.881 ----- ----- 0.171 -0.888 ----- RESID 125 (L): -1.351 ----- ----- -1.018 0.031 ----- RESID 126 (E): 2.347 ----- ----- -1.441 -0.536 ----- RESID 127 (Y): 2.311 ----- ----- -0.873 0.036 ----- RESID 128 (V): -10.173 ----- ----- -2.506 -1.543 ----- RESID 129 (R): -0.811 ----- ----- -1.267 -1.215 ----- RESID 130 (T): 4.434 ----- ----- -0.007 -1.744 ----- RESID 131 (L): -0.046 ----- ----- -0.764 0.269 ----- RESID 132 (Y): -5.638 ----- ----- -5.115 2.887 ----- RESID 133 (D): -1.798 ----- ----- -1.215 1.183 ----- RESID 134 (F): -3.235 ----- ----- -2.733 -0.769 ----- RESID 137 (N): 1.710 ----- ----- -9.536 ----- ----- RESID 138 (D): 0.564 ----- ----- -0.723 ----- ----- RESID 139 (A): 3.218 ----- ----- 0.753 -1.800 ----- RESID 140 (E): -3.895 ----- ----- -2.426 -1.405 ----- RESID 141 (D): 7.156 ----- ----- 1.927 -2.028 ----- RESID 142 (L): 2.601 ----- ----- -2.011 -0.897 ----- RESID 144 (F): -5.811 ----- ----- 0.268 -0.101 ----- RESID 145 (K): 2.441 ----- ----- -0.618 -1.751 ----- RESID 146 (K): 3.998 ----- ----- 1.452 -0.025 ----- RESID 148 (E): 1.277 ----- ----- 2.396 -0.772 ----- RESID 149 (I): -3.068 ----- ----- -0.725 -1.124 ----- RESID 150 (L): 0.739 ----- ----- -0.912 -1.481 ----- RESID 152 (I): -4.041 ----- ----- -1.675 -0.933 ----- RESID 154 (E): 0.614 ----- ----- 0.308 -0.837 ----- RESID 155 (K): -2.643 ----- ----- 0.262 -0.731 ----- RESID 157 (E): ----- ----- ----- -0.722 1.408 ----- RESID 158 (E): -4.296 ----- ----- 2.668 1.160 ----- RESID 159 (Q): -5.053 ----- ----- -1.755 -0.692 ----- RESID 160 (W): -0.657 ----- ----- -0.537 -0.464 ----- RESID 161 (W): -1.479 ----- ----- -2.603 1.020 ----- RESID 162 (S): -4.535 ----- ----- -1.041 1.782 ----- RESID 163 (A): 2.786 ----- ----- -0.086 3.124 ----- RESID 164 (R): -1.623 ----- ----- -0.526 1.503 ----- RESID 165 (N): 1.814 ----- ----- -1.613 -0.160 ----- RESID 166 (K): -1.021 ----- ----- -0.668 -1.339 ----- RESID 167 (D): 2.283 ----- ----- 0.016 -0.345 ----- RESID 168 (G): 0.434 ----- ----- -0.119 ----- ----- RESID 169 (R): 4.185 ----- ----- 1.770 -3.940 ----- RESID 171 (G): -2.234 ----- ----- 1.145 ----- ----- RESID 172 (M): -3.331 ----- ----- -1.235 -1.642 ----- RESID 173 (I): -6.760 ----- ----- -1.290 0.326 ----- RESID 174 (P): ----- ----- ----- 5.068 -1.849 ----- RESID 175 (V): 3.371 ----- ----- -8.055 ----- ----- RESID 177 (Y): 0.611 ----- ----- 0.281 -1.724 ----- RESID 178 (V): -2.673 ----- ----- -1.520 0.686 ----- RESID 179 (E): -1.393 ----- ----- -2.424 2.106 ----- RESID 180 (K): 5.489 ----- ----- 1.598 -1.363 ----- RESID 181 (L): 2.577 ----- ----- -0.617 -1.442 ----- RESID 182 (V): 2.271 ----- ----- -2.905 0.046 ----- RESID 183 (R): 8.085 ----- ----- 2.573 -2.654 ----- RESID 185 (S): -3.336 ----- ----- 1.645 7.031 ----- RESID 190 (H): ----- ----- ----- -2.519 2.313 ----- RESID 191 (G): 0.708 ----- ----- -0.472 ----- ----- RESID 192 (N): 0.929 -0.075 ----- 3.785 ----- ----- RESID 193 (R): 1.771 ----- ----- ----- ----- ----- RESID 197 (S): ----- -0.470 ----- 0.613 -1.390 ----- RESID 198 (Y): -5.927 -0.027 ----- -0.424 -0.521 ----- RESID 199 (G): 1.949 ----- ----- 0.404 ----- ----- RESID 200 (I): 5.724 ----- ----- 0.656 -2.013 ----- RESID 201 (P): ----- ----- ----- -8.938 -2.853 ----- RESID 202 (E): -0.854 ----- ----- 4.106 3.180 ----- RESID 203 (P): ----- ----- ----- 0.683 1.099 ----- RESID 204 (A): -1.177 -0.098 ----- 1.138 -0.272 ----- RESID 205 (H): 0.558 ----- ----- ----- ----- ----- RESID 209 (Q): -2.048 ----- ----- 8.485 2.446 ----- RESID 210 (P): ----- -0.530 ----- 1.261 ----- ----- RESID 211 (Q): -7.112 0.275 ----- -2.739 0.430 ----- RESID 212 (T): ----- ----- ----- ----- 1.489 ----- RESID 213 (T): -5.285 ----- ----- -2.157 0.829 ----- RESID 214 (T): 1.761 ----- ----- 0.210 0.866 ----- RESID 215 (P): ----- -0.001 ----- 0.372 -0.263 ----- RESID 216 (L): 0.938 ----- ----- -1.989 0.631 ----- RESID 217 (P): ----- -0.158 ----- 0.291 0.323 ----- RESID 218 (A): -5.090 -0.152 ----- 0.939 0.323 ----- RESID 219 (V): -3.381 -0.012 ----- -0.205 -0.276 ----- RESID 220 (S): -4.122 -0.152 ----- 0.261 -0.050 ----- RESID 221 (G): -0.385 ----- ----- 0.596 ----- ----- RESID 222 (S): -5.400 0.189 ----- 0.674 0.351 ----- RESID 223 (P): ----- -0.093 ----- 0.598 -0.153 ----- RESID 224 (G): -1.080 ----- ----- 0.887 ----- ----- RESID 225 (A): 0.691 ----- ----- -0.274 -0.483 ----- RESID 226 (A): -3.432 -0.040 ----- 0.783 1.403 ----- RESID 227 (I): 2.241 0.179 ----- -1.839 0.495 ----- RESID 228 (T): 3.351 -0.404 ----- -2.255 -0.069 ----- RESID 229 (P): ----- -0.348 ----- 0.341 0.892 ----- RESID 230 (L): -0.413 -0.384 ----- 1.299 -0.810 ----- RESID 231 (P): ----- -0.145 ----- 0.849 0.273 ----- RESID 232 (S): -6.244 -0.027 ----- -0.737 -0.093 ----- RESID 233 (T): -0.176 0.141 ----- -0.185 1.537 ----- RESID 234 (Q): -5.535 0.057 ----- 0.708 2.256 ----- RESID 235 (N): -0.972 0.191 ----- -1.244 0.346 ----- RESID 236 (G): 0.759 ----- ----- 0.514 ----- ----- RESID 237 (P): ----- -0.123 ----- 0.871 -0.020 ----- RESID 238 (V): -1.998 0.260 ----- -0.469 0.969 ----- RESID 239 (F): -0.390 0.671 ----- 0.619 1.864 ----- RESID 240 (A): -5.105 -0.123 ----- -0.783 1.114 ----- RESID 241 (K): -3.749 0.377 ----- -0.416 2.000 ----- RESID 242 (A): 0.700 0.162 ----- 1.840 0.280 ----- RESID 243 (I): 0.451 0.279 ----- 0.244 1.474 ----- RESID 244 (Q): 3.521 -0.164 ----- 0.558 0.997 ----- RESID 245 (K): 4.296 -0.551 ----- 0.754 0.170 ----- RESID 246 (R): 1.652 0.010 ----- -0.081 -0.043 ----- RESID 247 (V): ----- -0.231 ----- 1.077 ----- ----- RESID 248 (P): ----- -0.295 ----- 0.732 -0.744 ----- RESID 249 (C): ----- 0.015 ----- -2.277 4.565 ----- RESID 250 (A): ----- -0.122 ----- 0.599 -0.599 ----- RESID 251 (Y): -3.325 -0.050 ----- 1.052 -1.362 ----- RESID 252 (D): 1.532 0.412 ----- -1.702 -0.899 ----- RESID 253 (K): -4.302 -0.282 ----- 2.495 0.332 ----- RESID 254 (T): -3.557 0.658 ----- -1.811 3.358 ----- RESID 255 (A): 1.257 -0.269 ----- 1.877 0.291 ----- RESID 256 (L): -2.356 -0.156 ----- -0.220 0.801 ----- RESID 257 (A): 1.131 -0.003 ----- 0.388 -0.551 ----- RESID 258 (L): -4.922 0.150 ----- -0.257 1.419 ----- RESID 259 (E): 0.088 -0.066 ----- -1.199 -1.183 ----- RESID 260 (V): -0.481 -1.363 ----- 1.772 -0.109 ----- RESID 261 (G): -1.568 ----- ----- -0.858 ----- ----- RESID 262 (D): 2.012 -0.701 ----- 4.253 -1.786 ----- RESID 263 (I): 1.785 0.255 ----- -0.112 -1.100 ----- RESID 264 (V): 0.716 0.249 ----- -1.501 2.611 ----- RESID 265 (K): -1.170 0.003 ----- -0.554 1.329 ----- RESID 266 (V): 4.642 0.043 ----- 2.159 -3.038 ----- RESID 267 (T): -3.768 -0.229 ----- 1.427 -0.329 ----- RESID 268 (R): -2.011 -0.366 ----- 2.450 2.628 ----- RESID 269 (M): 1.452 -1.127 ----- -0.489 -0.713 ----- RESID 270 (N): -6.282 -0.292 ----- 0.905 -0.167 ----- RESID 271 (I): 2.627 0.035 ----- 0.290 0.004 ----- RESID 272 (N): ----- -0.051 ----- -1.751 -1.280 ----- RESID 273 (G): 2.105 ----- ----- 0.608 ----- ----- RESID 274 (Q): -0.170 0.033 ----- 0.212 -1.228 ----- RESID 275 (W): 2.548 0.114 ----- 0.752 0.835 ----- RESID 276 (E): -1.724 -0.507 ----- -0.452 0.464 ----- RESID 277 (G): -1.121 ----- ----- 2.707 ----- ----- RESID 278 (E): -3.008 0.811 ----- -1.729 3.460 ----- RESID 279 (V): 0.158 0.053 ----- 0.750 -0.367 ----- RESID 280 (N): 2.087 0.017 ----- 0.896 -0.345 ----- RESID 281 (G): 1.375 ----- ----- 0.517 ----- ----- RESID 282 (R): 4.557 -0.229 ----- 1.398 -1.281 ----- RESID 283 (K): -1.649 -0.034 ----- -0.092 1.871 ----- RESID 284 (G): ----- ----- ----- 1.235 ----- ----- RESID 285 (L): -1.517 0.042 ----- -0.412 1.048 ----- RESID 286 (F): 0.266 -0.037 ----- 0.750 -1.259 ----- RESID 287 (P): ----- 0.121 ----- -0.392 -0.399 ----- RESID 288 (F): ----- -0.331 ----- -0.232 -2.774 ----- RESID 289 (T): -6.310 -0.381 ----- -0.780 3.140 ----- RESID 290 (H): 2.380 -0.477 ----- 0.572 -2.498 ----- RESID 291 (V): -5.928 0.823 ----- -2.189 3.117 ----- RESID 292 (K): -5.459 0.129 ----- -0.033 1.771 ----- RESID 293 (I): 1.708 0.345 ----- 1.294 1.683 ----- RESID 294 (F): -0.566 -0.059 ----- 0.735 1.337 ----- RESID 295 (D): 1.637 0.143 ----- -2.085 0.871 ----- RESID 296 (P): ----- -0.199 ----- 1.053 1.238 ----- RESID 297 (Q): 3.915 0.094 ----- -0.307 1.037 ----- RESID 298 (N): ----- 0.036 ----- 0.423 ----- ----- RESID 299 (P): ----- ----- ----- 1.403 -0.080 ----- RESID 300 (D): 0.749 ----- ----- -0.159 -0.524 ----- RESID 301 (E): -4.016 ----- ----- -1.485 -0.451 ----- DATA CS_STAT_INFO N RMS: 3.602 ppm Count: 232 Average Difference: 0.141 +/- 3.607 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 182 Average Difference: 0.002 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.886 ppm Count: 268 Average Difference: 0.063 +/- 1.889 ppm DATA CS_STAT_INFO CB RMS: 1.881 ppm Count: 242 Average Difference: -0.348 +/- 1.853 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.521 4.521 4.809 -0.288 RESID 2 (S): CA 58.326 58.326 58.077 0.249 RESID 2 (S): CB 64.062 64.062 63.589 0.473 RESID 3 (S): HA 4.465 4.465 4.309 0.156 RESID 3 (S): CA 58.374 58.374 59.572 -1.198 RESID 3 (S): CB 63.920 63.920 63.422 0.498 RESID 4 (A): N 124.841 124.841 123.528 1.313 RESID 4 (A): HA 4.547 4.547 4.439 0.108 RESID 4 (A): CA 52.737 52.737 51.748 0.989 RESID 4 (A): CB 19.741 19.741 19.480 0.261 RESID 5 (R): N 120.288 120.288 126.457 -6.169 RESID 5 (R): HA 4.524 4.524 4.454 0.070 RESID 5 (R): CA 56.082 56.082 56.689 -0.607 RESID 5 (R): CB 30.695 30.695 31.977 -1.282 RESID 6 (F): N 115.382 115.382 122.739 -7.357 RESID 6 (F): HA 4.786 4.786 5.007 -0.221 RESID 6 (F): CA 56.640 56.640 55.633 1.007 RESID 6 (F): CB 39.544 39.544 40.292 -0.748 RESID 7 (D): N 121.822 121.822 122.725 -0.903 RESID 7 (D): HA 4.846 4.846 4.819 0.027 RESID 7 (D): CA 52.327 52.327 54.201 -1.874 RESID 7 (D): CB 41.298 41.298 40.071 1.227 RESID 8 (S): HA 3.950 3.950 4.469 -0.519 RESID 8 (S): CA 61.937 61.937 59.624 2.313 RESID 9 (S): N 114.614 114.614 115.288 -0.674 RESID 9 (S): HA 4.529 4.529 4.421 0.108 RESID 9 (S): CA 59.851 59.851 61.089 -1.238 RESID 9 (S): CB 64.246 64.246 62.923 1.323 RESID 10 (D): N 121.795 121.795 123.910 -2.115 RESID 10 (D): HA 4.730 4.730 4.549 0.181 RESID 10 (D): CA 52.432 52.432 54.582 -2.150 RESID 10 (D): CB 39.607 39.607 41.387 -1.780 RESID 11 (R): N 125.283 125.283 127.446 -2.163 RESID 11 (R): CA 57.384 57.384 58.633 -1.249 RESID 11 (R): CB 29.555 29.555 29.992 -0.437 RESID 12 (S): N 112.165 112.165 112.107 0.058 RESID 12 (S): HA 4.695 4.695 4.275 0.420 RESID 12 (S): CA 60.785 60.785 59.593 1.192 RESID 12 (S): CB 62.889 62.889 62.585 0.304 RESID 13 (A): N 122.212 122.212 124.458 -2.246 RESID 13 (A): HA 4.216 4.216 4.261 -0.045 RESID 13 (A): CA 53.562 53.562 53.788 -0.227 RESID 13 (A): CB 19.424 19.424 19.600 -0.176 RESID 14 (W): N 107.511 107.511 112.172 -4.661 RESID 14 (W): HA 4.785 4.785 4.603 0.182 RESID 14 (W): CA 55.212 55.212 55.437 -0.225 RESID 14 (W): CB 32.776 32.776 30.892 1.884 RESID 15 (Y): N 122.295 122.295 124.288 -1.993 RESID 15 (Y): HA 5.436 5.436 5.027 0.409 RESID 15 (Y): CA 56.609 56.609 58.427 -1.818 RESID 15 (Y): CB 36.940 36.940 38.988 -2.048 RESID 16 (M): N 125.885 125.885 125.232 0.653 RESID 16 (M): HA 4.462 4.462 4.392 0.070 RESID 16 (M): CA 53.449 53.449 52.956 0.493 RESID 16 (M): CB 41.114 41.114 32.239 8.875 RESID 17 (G): N 105.263 105.263 108.496 -3.233 RESID 17 (G): CA 45.803 45.803 45.616 0.187 RESID 18 (P): HA 4.675 4.675 4.460 0.215 RESID 18 (P): CA 63.647 63.647 63.593 0.054 RESID 18 (P): CB 29.276 29.276 31.020 -1.744 RESID 19 (V): N 125.399 125.399 124.820 0.579 RESID 19 (V): HA 4.011 4.011 4.232 -0.221 RESID 19 (V): CA 62.355 62.355 61.614 0.741 RESID 19 (V): CB 33.468 33.468 34.243 -0.775 RESID 20 (S): N 123.696 123.696 112.170 11.526 RESID 20 (S): HA 4.453 4.453 4.143 0.310 RESID 20 (S): CA 57.631 57.631 57.974 -0.343 RESID 20 (S): CB 65.951 65.951 63.200 2.751 RESID 21 (R): N 122.653 122.653 123.812 -1.159 RESID 21 (R): CA 60.111 60.111 59.912 0.199 RESID 21 (R): CB 30.334 30.334 30.179 0.155 RESID 22 (Q): N 116.833 116.833 116.958 -0.125 RESID 22 (Q): HA 4.008 4.008 4.002 0.006 RESID 22 (Q): CA 59.095 59.095 58.939 0.156 RESID 22 (Q): CB 29.249 29.249 28.518 0.731 RESID 23 (E): N 122.053 122.053 119.392 2.661 RESID 23 (E): HA 4.037 4.037 4.245 -0.208 RESID 23 (E): CA 59.081 59.081 57.969 1.111 RESID 23 (E): CB 31.896 31.896 30.075 1.821 RESID 24 (A): N 121.674 121.674 122.525 -0.851 RESID 24 (A): HA 3.762 3.762 3.915 -0.153 RESID 24 (A): CA 55.480 55.480 55.618 -0.138 RESID 24 (A): CB 18.163 18.163 18.317 -0.154 RESID 25 (Q): N 116.182 116.182 116.975 -0.793 RESID 25 (Q): HA 3.950 3.950 4.032 -0.082 RESID 25 (Q): CA 59.651 59.651 58.721 0.930 RESID 25 (Q): CB 29.308 29.308 28.789 0.519 RESID 26 (T): N 115.450 115.450 112.877 2.573 RESID 26 (T): HA 3.920 3.920 4.092 -0.172 RESID 26 (T): CA 66.335 66.335 64.568 1.767 RESID 26 (T): CB 68.876 68.876 68.840 0.036 RESID 27 (R): N 119.096 119.096 120.328 -1.232 RESID 27 (R): HA 4.047 4.047 4.243 -0.196 RESID 27 (R): CA 58.528 58.528 58.395 0.133 RESID 27 (R): CB 30.184 30.184 30.786 -0.602 RESID 28 (L): N 114.483 114.483 117.264 -2.781 RESID 28 (L): HA 4.325 4.325 4.486 -0.161 RESID 28 (L): CA 55.143 55.143 54.115 1.028 RESID 28 (L): CB 44.902 44.902 42.689 2.213 RESID 29 (Q): N 121.312 121.312 120.038 1.274 RESID 29 (Q): HA 3.856 3.856 4.136 -0.280 RESID 29 (Q): CA 57.691 57.691 57.072 0.619 RESID 29 (Q): CB 27.293 27.293 28.716 -1.423 RESID 30 (G): N 116.629 116.629 116.320 0.309 RESID 30 (G): CA 45.491 45.491 45.750 -0.259 RESID 31 (Q): N 117.931 117.931 118.149 -0.218 RESID 31 (Q): HA 4.329 4.329 4.404 -0.075 RESID 31 (Q): CA 53.910 53.910 54.097 -0.187 RESID 31 (Q): CB 29.574 29.574 30.333 -0.759 RESID 32 (R): N 124.158 124.158 122.158 2.000 RESID 32 (R): HA 3.940 3.940 4.099 -0.159 RESID 32 (R): CA 56.770 56.770 56.191 0.579 RESID 32 (R): CB 30.074 30.074 30.160 -0.086 RESID 33 (H): N 122.068 122.068 126.166 -4.098 RESID 33 (H): HA 4.627 4.627 4.580 0.047 RESID 33 (H): CA 55.858 55.858 57.434 -1.576 RESID 33 (H): CB 28.648 28.648 29.565 -0.917 RESID 34 (G): N 109.357 109.357 112.951 -3.594 RESID 34 (G): CA 45.967 45.967 44.822 1.145 RESID 35 (M): N 125.156 125.156 122.572 2.584 RESID 35 (M): HA 5.750 5.750 5.796 -0.046 RESID 35 (M): CA 55.762 55.762 55.977 -0.215 RESID 35 (M): CB 32.706 32.706 34.719 -2.013 RESID 36 (F): N 123.311 123.311 118.587 4.724 RESID 36 (F): HA 5.985 5.985 5.526 0.459 RESID 36 (F): CA 55.755 55.755 55.293 0.462 RESID 36 (F): CB 45.197 45.197 42.752 2.445 RESID 37 (L): N 114.733 114.733 116.235 -1.502 RESID 37 (L): HA 4.489 4.489 5.005 -0.516 RESID 37 (L): CA 55.382 55.382 54.683 0.699 RESID 37 (L): CB 44.791 44.791 45.504 -0.713 RESID 38 (V): N 121.122 121.122 122.424 -1.302 RESID 38 (V): HA 5.504 5.504 4.422 1.082 RESID 38 (V): CA 61.316 61.316 62.001 -0.684 RESID 38 (V): CB 33.302 33.302 32.446 0.856 RESID 39 (R): N 123.982 123.982 127.435 -3.453 RESID 39 (R): HA 5.444 5.444 4.640 0.804 RESID 39 (R): CA 52.558 52.558 53.222 -0.664 RESID 39 (R): CB 34.980 34.980 32.465 2.515 RESID 40 (D): N 122.330 122.330 118.592 3.738 RESID 40 (D): HA 4.785 4.785 5.075 -0.290 RESID 40 (D): CA 55.334 55.334 53.686 1.648 RESID 40 (D): CB 40.650 40.650 42.880 -2.231 RESID 41 (S): N 114.352 114.352 123.392 -9.040 RESID 41 (S): HA 4.506 4.506 4.242 0.264 RESID 41 (S): CA 57.525 57.525 61.488 -3.963 RESID 41 (S): CB 63.706 63.706 63.285 0.421 RESID 42 (S): N 126.932 126.932 113.573 13.359 RESID 42 (S): HA 4.410 4.410 4.363 0.047 RESID 42 (S): CA 60.362 60.362 60.379 -0.017 RESID 42 (S): CB 63.707 63.707 61.727 1.980 RESID 43 (T): HA 4.097 4.097 4.592 -0.495 RESID 43 (T): CA 64.722 64.722 62.695 2.027 RESID 43 (T): CB 69.439 69.439 71.237 -1.798 RESID 44 (C): HA 5.100 5.100 5.017 0.083 RESID 44 (C): CA 51.779 51.779 56.702 -4.923 RESID 44 (C): CB 41.314 41.314 30.579 10.735 RESID 45 (P): HA 4.278 4.278 4.630 -0.352 RESID 45 (P): CA 64.151 64.151 63.826 0.325 RESID 45 (P): CB 31.596 31.596 32.367 -0.771 RESID 46 (G): N 114.458 114.458 105.032 9.426 RESID 46 (G): CA 45.225 45.225 44.166 1.059 RESID 47 (D): N 121.015 121.015 119.327 1.688 RESID 47 (D): HA 5.235 5.235 5.258 -0.023 RESID 47 (D): CA 53.591 53.591 53.412 0.179 RESID 47 (D): CB 41.707 41.707 44.031 -2.324 RESID 48 (Y): N 118.644 118.644 121.590 -2.946 RESID 48 (Y): HA 5.431 5.431 5.253 0.178 RESID 48 (Y): CA 56.891 56.891 55.411 1.480 RESID 48 (Y): CB 43.274 43.274 42.650 0.624 RESID 49 (V): N 118.255 118.255 120.571 -2.316 RESID 49 (V): HA 4.800 4.800 4.522 0.278 RESID 49 (V): CA 61.439 61.439 61.870 -0.431 RESID 49 (V): CB 35.388 35.388 32.754 2.634 RESID 50 (L): N 129.274 129.274 131.700 -2.426 RESID 50 (L): HA 5.033 5.033 4.981 0.052 RESID 50 (L): CA 53.352 53.352 53.883 -0.531 RESID 50 (L): CB 44.062 44.062 41.607 2.455 RESID 51 (S): N 126.789 126.789 124.425 2.364 RESID 51 (S): HA 5.731 5.731 5.259 0.472 RESID 51 (S): CA 58.834 58.834 57.379 1.455 RESID 51 (S): CB 64.977 64.977 64.574 0.403 RESID 52 (V): N 121.777 121.777 124.307 -2.530 RESID 52 (V): HA 5.066 5.066 4.501 0.565 RESID 52 (V): CA 59.535 59.535 60.400 -0.865 RESID 52 (V): CB 36.834 36.834 35.339 1.495 RESID 53 (S): N 120.543 120.543 121.693 -1.150 RESID 53 (S): HA 4.811 4.811 5.330 -0.519 RESID 53 (S): CA 57.496 57.496 57.309 0.187 RESID 53 (S): CB 62.623 62.623 62.771 -0.148 RESID 54 (E): N 132.514 132.514 124.646 7.868 RESID 54 (E): HA 4.250 4.250 4.014 0.236 RESID 54 (E): CA 56.999 56.999 55.326 1.673 RESID 54 (E): CB 32.556 32.556 31.873 0.683 RESID 55 (N): N 126.517 126.517 117.778 8.739 RESID 55 (N): HA 4.220 4.220 4.149 0.071 RESID 55 (N): CA 54.770 54.770 56.109 -1.339 RESID 55 (N): CB 37.314 37.314 37.517 -0.202 RESID 56 (S): N 111.183 111.183 111.492 -0.309 RESID 56 (S): HA 4.334 4.334 4.944 -0.610 RESID 56 (S): CA 59.966 59.966 60.139 -0.173 RESID 56 (S): CB 62.242 62.242 64.755 -2.513 RESID 57 (R): N 121.764 121.764 117.531 4.233 RESID 57 (R): HA 5.167 5.167 4.613 0.554 RESID 57 (R): CA 54.550 54.550 56.519 -1.969 RESID 57 (R): CB 31.886 31.886 31.851 0.035 RESID 58 (V): N 121.800 121.800 115.852 5.948 RESID 58 (V): HA 4.768 4.768 4.923 -0.155 RESID 58 (V): CA 61.818 61.818 59.821 1.997 RESID 58 (V): CB 34.135 34.135 33.527 0.608 RESID 59 (S): N 124.047 124.047 122.301 1.746 RESID 59 (S): HA 4.462 4.462 4.334 0.128 RESID 59 (S): CA 56.629 56.629 57.555 -0.926 RESID 59 (S): CB 66.218 66.218 63.630 2.588 RESID 60 (H): N 121.224 121.224 126.402 -5.178 RESID 60 (H): HA 4.885 4.885 4.609 0.276 RESID 60 (H): CA 54.900 54.900 55.102 -0.202 RESID 60 (H): CB 32.331 32.331 28.941 3.390 RESID 61 (Y): N 124.554 124.554 123.501 1.053 RESID 61 (Y): HA 4.655 4.655 4.805 -0.150 RESID 61 (Y): CA 57.409 57.409 56.143 1.266 RESID 61 (Y): CB 39.785 39.785 39.260 0.526 RESID 62 (I): N 126.012 126.012 124.194 1.818 RESID 62 (I): HA 4.298 4.298 4.563 -0.265 RESID 62 (I): CA 61.908 61.908 61.703 0.205 RESID 62 (I): CB 38.321 38.321 39.422 -1.101 RESID 63 (I): N 128.058 128.058 128.061 -0.003 RESID 63 (I): HA 4.788 4.788 4.659 0.129 RESID 63 (I): CA 59.629 59.629 59.992 -0.363 RESID 63 (I): CB 39.747 39.747 38.905 0.842 RESID 64 (N): N 123.459 123.459 127.110 -3.651 RESID 64 (N): HA 4.857 4.857 4.990 -0.133 RESID 64 (N): CA 53.736 53.736 53.502 0.234 RESID 64 (N): CB 41.531 41.531 40.246 1.285 RESID 65 (S): N 121.157 121.157 117.757 3.400 RESID 65 (S): HA 4.548 4.548 4.588 -0.040 RESID 65 (S): CA 58.306 58.306 57.522 0.784 RESID 65 (S): CB 62.878 62.878 63.188 -0.310 RESID 66 (L): N 127.550 127.550 129.401 -1.851 RESID 66 (L): HA 4.605 4.605 4.530 0.075 RESID 66 (L): CA 52.888 52.888 52.947 -0.059 RESID 66 (L): CB 41.799 41.799 41.322 0.477 RESID 68 (N): HA 4.386 4.386 4.511 -0.125 RESID 68 (N): CA 53.365 53.365 54.342 -0.977 RESID 68 (N): CB 36.778 36.778 38.544 -1.766 RESID 69 (R): N 111.626 111.626 116.437 -4.811 RESID 69 (R): HA 3.876 3.876 4.352 -0.476 RESID 69 (R): CA 57.393 57.393 56.780 0.613 RESID 69 (R): CB 26.665 26.665 31.761 -5.096 RESID 70 (R): N 115.924 115.924 119.493 -3.569 RESID 70 (R): HA 4.556 4.556 4.689 -0.133 RESID 70 (R): CA 55.509 55.509 54.722 0.787 RESID 70 (R): CB 31.771 31.771 33.010 -1.239 RESID 71 (F): N 116.464 116.464 117.213 -0.749 RESID 71 (F): HA 5.322 5.322 5.445 -0.123 RESID 71 (F): CA 57.528 57.528 56.728 0.800 RESID 71 (F): CB 44.115 44.115 42.310 1.805 RESID 72 (K): N 123.628 123.628 122.354 1.274 RESID 72 (K): HA 5.483 5.483 4.974 0.509 RESID 72 (K): CA 54.855 54.855 55.643 -0.788 RESID 72 (K): CB 37.710 37.710 35.895 1.815 RESID 73 (I): N 125.100 125.100 129.547 -4.447 RESID 73 (I): HA 4.955 4.955 4.840 0.115 RESID 73 (I): CA 58.935 58.935 59.955 -1.020 RESID 73 (I): CB 40.965 40.965 38.345 2.620 RESID 74 (G): N 117.261 117.261 117.577 -0.316 RESID 74 (G): CA 47.401 47.401 45.248 2.153 RESID 75 (D): N 125.377 125.377 119.487 5.890 RESID 75 (D): HA 4.713 4.713 4.094 0.619 RESID 75 (D): CA 53.815 53.815 57.247 -3.432 RESID 75 (D): CB 41.288 41.288 39.902 1.386 RESID 76 (Q): N 120.368 120.368 121.821 -1.453 RESID 76 (Q): CA 54.254 54.254 56.029 -1.775 RESID 76 (Q): CB 31.248 31.248 28.878 2.370 RESID 77 (E): N 120.435 120.435 120.760 -0.325 RESID 77 (E): CA 54.203 54.203 54.761 -0.558 RESID 77 (E): CB 33.141 33.141 31.720 1.421 RESID 78 (F): N 118.302 118.302 120.866 -2.564 RESID 78 (F): HA 4.652 4.652 4.718 -0.066 RESID 78 (F): CA 57.160 57.160 56.494 0.666 RESID 78 (F): CB 45.405 45.405 41.704 3.701 RESID 79 (D): N 119.738 119.738 119.466 0.272 RESID 79 (D): HA 4.462 4.462 4.441 0.021 RESID 79 (D): CA 56.629 56.629 57.648 -1.019 RESID 79 (D): CB 41.697 41.697 40.768 0.929 RESID 80 (H): N 108.093 108.093 112.120 -4.027 RESID 80 (H): HA 5.022 5.022 5.183 -0.161 RESID 80 (H): CA 54.223 54.223 55.101 -0.878 RESID 80 (H): CB 32.205 32.205 31.372 0.833 RESID 81 (L): N 120.710 120.710 121.073 -0.363 RESID 81 (L): HA 3.804 3.804 4.045 -0.241 RESID 81 (L): CA 58.709 58.709 59.972 -1.264 RESID 81 (L): CB 39.646 39.646 39.943 -0.297 RESID 82 (P): HA 4.020 4.020 4.114 -0.094 RESID 82 (P): CA 67.025 67.025 64.785 2.240 RESID 82 (P): CB 30.962 30.962 30.873 0.089 RESID 83 (A): N 124.281 124.281 118.522 5.759 RESID 83 (A): HA 4.019 4.019 4.217 -0.198 RESID 83 (A): CA 54.985 54.985 54.014 0.971 RESID 83 (A): CB 18.536 18.536 19.023 -0.486 RESID 84 (L): N 123.070 123.070 117.135 5.935 RESID 84 (L): HA 1.917 1.917 2.999 -1.083 RESID 84 (L): CA 58.261 58.261 56.992 1.269 RESID 84 (L): CB 42.544 42.544 40.814 1.730 RESID 85 (L): N 117.940 117.940 118.423 -0.483 RESID 85 (L): HA 3.463 3.463 3.864 -0.401 RESID 85 (L): CA 57.522 57.522 57.509 0.013 RESID 85 (L): CB 41.242 41.242 41.158 0.084 RESID 86 (E): N 115.782 115.782 117.457 -1.675 RESID 86 (E): HA 3.540 3.540 4.019 -0.479 RESID 86 (E): CA 58.943 58.943 58.150 0.793 RESID 86 (E): CB 29.561 29.561 29.905 -0.344 RESID 87 (F): N 120.966 120.966 119.496 1.470 RESID 87 (F): HA 4.122 4.122 4.124 -0.002 RESID 87 (F): CA 62.090 62.090 60.366 1.724 RESID 87 (F): CB 39.310 39.310 39.366 -0.056 RESID 88 (Y): N 116.579 116.579 117.690 -1.111 RESID 88 (Y): HA 4.933 4.933 4.110 0.823 RESID 88 (Y): CA 61.333 61.333 58.924 2.409 RESID 88 (Y): CB 36.539 36.539 37.201 -0.662 RESID 89 (K): N 117.844 117.844 119.989 -2.145 RESID 89 (K): HA 4.466 4.466 4.070 0.396 RESID 89 (K): CA 59.486 59.486 58.135 1.351 RESID 89 (K): CB 34.523 34.523 32.162 2.361 RESID 90 (I): N 110.972 110.972 109.889 1.083 RESID 90 (I): HA 4.181 4.181 4.195 -0.014 RESID 90 (I): CA 60.516 60.516 61.384 -0.868 RESID 90 (I): CB 39.979 39.979 39.352 0.627 RESID 91 (H): N 118.555 118.555 120.248 -1.693 RESID 91 (H): HA 4.357 4.357 4.444 -0.087 RESID 91 (H): CA 55.066 55.066 56.328 -1.262 RESID 91 (H): CB 29.756 29.756 31.712 -1.956 RESID 92 (Y): N 118.135 118.135 113.523 4.612 RESID 92 (Y): HA 4.131 4.131 4.180 -0.049 RESID 92 (Y): CA 58.627 58.627 58.747 -0.120 RESID 92 (Y): CB 39.481 39.481 36.742 2.739 RESID 93 (L): N 123.572 123.572 119.424 4.148 RESID 93 (L): HA 4.104 4.104 4.245 -0.141 RESID 93 (L): CA 56.381 56.381 55.534 0.847 RESID 93 (L): CB 38.896 38.896 42.926 -4.030 RESID 94 (D): N 118.194 118.194 116.918 1.276 RESID 94 (D): HA 4.940 4.940 4.727 0.213 RESID 94 (D): CA 56.235 56.235 54.457 1.778 RESID 94 (D): CB 42.078 42.078 41.705 0.373 RESID 95 (T): N 104.844 104.844 115.233 -10.389 RESID 95 (T): HA 4.318 4.318 3.795 0.523 RESID 95 (T): CA 60.756 60.756 64.190 -3.434 RESID 95 (T): CB 71.058 71.058 68.635 2.423 RESID 96 (T): N 116.785 116.785 115.567 1.218 RESID 96 (T): HA 5.129 5.129 4.827 0.302 RESID 96 (T): CA 60.762 60.762 60.604 0.158 RESID 96 (T): CB 71.425 71.425 71.698 -0.273 RESID 97 (T): N 114.324 114.324 113.340 0.984 RESID 97 (T): CA 60.383 60.383 59.340 1.043 RESID 97 (T): CB 70.415 70.415 70.613 -0.198 RESID 98 (L): N 116.669 116.669 122.284 -5.615 RESID 98 (L): HA 4.250 4.250 4.018 0.232 RESID 98 (L): CA 54.914 54.914 55.464 -0.549 RESID 98 (L): CB 41.172 41.172 40.382 0.790 RESID 99 (I): N 122.921 122.921 122.625 0.296 RESID 99 (I): HA 4.415 4.415 4.158 0.257 RESID 99 (I): CA 62.183 62.183 61.883 0.300 RESID 99 (I): CB 40.252 40.252 38.919 1.333 RESID 100 (E): N 114.120 114.120 115.653 -1.533 RESID 100 (E): CA 52.910 52.910 53.553 -0.643 RESID 100 (E): CB 31.155 31.155 32.697 -1.542 RESID 101 (P): HA 4.952 4.952 3.621 1.331 RESID 101 (P): CA 53.312 53.312 61.894 -8.582 RESID 101 (P): CB 31.598 31.598 31.881 -0.283 RESID 102 (A): N 125.844 125.844 123.401 2.443 RESID 102 (A): HA 4.516 4.516 4.380 0.136 RESID 102 (A): CA 49.852 49.852 49.891 -0.039 RESID 102 (A): CB 17.829 17.829 18.022 -0.193 RESID 103 (P): HA 4.283 4.283 4.311 -0.028 RESID 103 (P): CA 62.435 62.435 63.327 -0.892 RESID 103 (P): CB 32.145 32.145 32.088 0.057 RESID 104 (R): HA 4.004 4.004 3.934 0.070 RESID 104 (R): CA 56.660 56.660 57.748 -1.087 RESID 106 (P): CA 57.867 57.867 63.854 -5.987 RESID 106 (P): CB 31.942 31.942 32.081 -0.139 RESID 107 (S): N 121.197 121.197 121.799 -0.602 RESID 107 (S): CA 61.772 61.772 61.897 -0.125 RESID 107 (S): CB 63.234 63.234 61.785 1.449 RESID 109 (P): CA 62.638 62.638 64.625 -1.987 RESID 109 (P): CB 30.970 30.970 31.206 -0.236 RESID 110 (M): N 120.729 120.729 113.273 7.456 RESID 110 (M): CA 55.310 55.310 55.237 0.073 RESID 110 (M): CB 32.202 32.202 34.393 -2.191 RESID 111 (G): N 110.164 110.164 108.648 1.516 RESID 111 (G): CA 44.951 44.951 44.703 0.248 RESID 112 (S): N 116.751 116.751 116.246 0.505 RESID 112 (S): CA 55.948 55.948 57.853 -1.905 RESID 112 (S): CB 62.745 62.745 63.446 -0.701 RESID 114 (S): N 119.093 119.093 120.615 -1.522 RESID 114 (S): CA 58.005 58.005 59.289 -1.284 RESID 114 (S): CB 63.169 63.169 64.794 -1.625 RESID 115 (A): N 126.823 126.823 125.286 1.537 RESID 115 (A): CA 51.561 51.561 53.723 -2.162 RESID 115 (A): CB 17.714 17.714 17.589 0.125 RESID 120 (T): N 113.858 113.858 117.807 -3.949 RESID 120 (T): CA 61.215 61.215 59.897 1.318 RESID 120 (T): CB 69.508 69.508 70.229 -0.721 RESID 121 (A): N 125.807 125.807 126.781 -0.974 RESID 121 (A): CA 52.281 52.281 51.341 0.940 RESID 121 (A): CB 18.623 18.623 19.650 -1.027 RESID 123 (D): N 120.411 120.411 118.630 1.781 RESID 123 (D): CA 54.167 54.167 54.583 -0.416 RESID 123 (D): CB 40.695 40.695 40.895 -0.200 RESID 124 (N): N 118.149 118.149 117.937 0.212 RESID 124 (N): CA 52.771 52.771 52.901 -0.130 RESID 124 (N): CB 38.304 38.304 39.134 -0.830 RESID 125 (L): N 121.358 121.358 119.738 1.620 RESID 125 (L): CA 54.428 54.428 55.876 -1.448 RESID 125 (L): CB 41.350 41.350 40.455 0.895 RESID 126 (E): N 122.408 122.408 115.761 6.647 RESID 126 (E): CA 54.855 54.855 56.214 -1.359 RESID 126 (E): CB 30.472 30.472 31.364 -0.892 RESID 127 (Y): N 122.790 122.790 120.292 2.498 RESID 127 (Y): CA 56.528 56.528 56.509 0.019 RESID 127 (Y): CB 40.982 40.982 39.725 1.257 RESID 128 (V): N 112.454 112.454 124.335 -11.881 RESID 128 (V): CA 57.940 57.940 60.320 -2.380 RESID 128 (V): CB 34.935 34.935 36.841 -1.906 RESID 129 (R): N 120.378 120.378 122.430 -2.052 RESID 129 (R): CA 52.534 52.534 54.314 -1.780 RESID 129 (R): CB 32.942 32.942 34.025 -1.083 RESID 130 (T): N 116.642 116.642 113.222 3.420 RESID 130 (T): CA 60.618 60.618 61.396 -0.778 RESID 130 (T): CB 69.170 69.170 70.401 -1.231 RESID 131 (L): N 122.909 122.909 123.395 -0.486 RESID 131 (L): CA 55.122 55.122 56.062 -0.940 RESID 131 (L): CB 43.108 43.108 42.504 0.604 RESID 132 (Y): N 112.904 112.904 118.698 -5.794 RESID 132 (Y): CA 54.230 54.230 59.184 -4.954 RESID 132 (Y): CB 42.672 42.672 40.181 2.491 RESID 133 (D): N 118.068 118.068 118.724 -0.656 RESID 133 (D): CA 54.351 54.351 55.485 -1.134 RESID 133 (D): CB 41.241 41.241 40.413 0.828 RESID 134 (F): N 121.035 121.035 124.248 -3.213 RESID 134 (F): CA 52.552 52.552 55.699 -3.147 RESID 134 (F): CB 41.217 41.217 42.092 -0.875 RESID 137 (N): N 119.181 119.181 116.706 2.475 RESID 137 (N): CA 44.670 44.670 54.298 -9.628 RESID 138 (D): N 120.719 120.719 119.299 1.420 RESID 138 (D): CA 52.992 52.992 56.231 -3.239 RESID 139 (A): N 124.259 124.259 121.009 3.250 RESID 139 (A): CA 54.513 54.513 53.617 0.896 RESID 139 (A): CB 18.045 18.045 18.455 -0.410 RESID 140 (E): N 115.408 115.408 114.558 0.850 RESID 140 (E): CA 56.181 56.181 57.238 -1.057 RESID 140 (E): CB 28.619 28.619 30.827 -2.208 RESID 141 (D): N 121.886 121.886 121.199 0.687 RESID 141 (D): CA 54.736 54.736 53.404 1.333 RESID 141 (D): CB 41.305 41.305 42.680 -1.375 RESID 142 (L): N 127.676 127.676 124.952 2.724 RESID 142 (L): CA 50.955 50.955 53.607 -2.652 RESID 142 (L): CB 42.343 42.343 43.050 -0.707 RESID 144 (F): N 114.466 114.466 120.636 -6.170 RESID 144 (F): CA 55.543 55.543 55.271 0.272 RESID 144 (F): CB 40.581 40.581 41.146 -0.565 RESID 145 (K): N 121.343 121.343 119.531 1.812 RESID 145 (K): CA 53.043 53.043 54.057 -1.014 RESID 145 (K): CB 33.804 33.804 35.802 -1.998 RESID 146 (K): N 123.398 123.398 119.405 3.993 RESID 146 (K): CA 57.883 57.883 55.808 2.075 RESID 146 (K): CB 32.008 32.008 31.604 0.404 RESID 148 (E): N 121.385 121.385 119.827 1.558 RESID 148 (E): CA 56.867 56.867 54.131 2.736 RESID 148 (E): CB 31.649 31.649 31.667 -0.018 RESID 149 (I): N 120.191 120.191 119.644 0.547 RESID 149 (I): CA 58.621 58.621 59.641 -1.020 RESID 149 (I): CB 36.952 36.952 39.609 -2.657 RESID 150 (L): N 126.835 126.835 122.948 3.887 RESID 150 (L): CA 51.967 51.967 52.889 -0.922 RESID 150 (L): CB 44.182 44.182 45.331 -1.149 RESID 152 (I): N 125.048 125.048 128.391 -3.343 RESID 152 (I): CA 58.331 58.331 60.240 -1.909 RESID 152 (I): CB 34.093 34.093 35.093 -1.000 RESID 154 (E): N 117.382 117.382 117.340 0.042 RESID 154 (E): CA 55.289 55.289 54.538 0.751 RESID 154 (E): CB 32.842 32.842 31.972 0.870 RESID 155 (K): N 121.274 121.274 123.647 -2.373 RESID 155 (K): CA 53.022 53.022 53.099 -0.077 RESID 155 (K): CB 32.663 32.663 32.770 -0.107 RESID 157 (E): CA 53.785 53.785 54.425 -0.640 RESID 157 (E): CB 32.685 32.685 31.466 1.219 RESID 158 (E): N 117.530 117.530 120.027 -2.497 RESID 158 (E): CA 59.044 59.044 59.407 -0.363 RESID 158 (E): CB 29.706 29.706 30.407 -0.701 RESID 159 (Q): N 110.990 110.990 118.907 -7.917 RESID 159 (Q): CA 54.942 54.942 57.139 -2.197 RESID 159 (Q): CB 28.572 28.572 29.495 -0.923 RESID 160 (W): N 120.001 120.001 120.186 -0.185 RESID 160 (W): CA 56.175 56.175 56.111 0.064 RESID 160 (W): CB 31.796 31.796 31.729 0.067 RESID 161 (W): N 120.704 120.704 123.371 -2.667 RESID 161 (W): CA 51.889 51.889 54.286 -2.397 RESID 161 (W): CB 32.772 32.772 31.861 0.911 RESID 162 (S): N 115.780 115.780 119.492 -3.712 RESID 162 (S): CA 57.011 57.011 57.350 -0.339 RESID 162 (S): CB 63.948 63.948 63.040 0.908 RESID 163 (A): N 130.675 130.675 128.540 2.135 RESID 163 (A): CA 50.029 50.029 50.180 -0.151 RESID 163 (A): CB 25.500 25.500 22.733 2.767 RESID 164 (R): N 117.594 117.594 119.276 -1.682 RESID 164 (R): CA 52.975 52.975 53.901 -0.926 RESID 164 (R): CB 34.260 34.260 32.236 2.024 RESID 165 (N): N 123.886 123.886 122.062 1.824 RESID 165 (N): CA 50.332 50.332 51.687 -1.355 RESID 165 (N): CB 39.487 39.487 39.951 -0.464 RESID 166 (K): N 118.469 118.469 118.328 0.141 RESID 166 (K): CA 58.430 58.430 58.048 0.382 RESID 166 (K): CB 30.918 30.918 32.386 -1.468 RESID 167 (D): N 118.177 118.177 117.214 0.963 RESID 167 (D): CA 54.212 54.212 53.303 0.909 RESID 167 (D): CB 41.178 41.178 41.614 -0.436 RESID 168 (G): N 107.922 107.922 108.591 -0.669 RESID 168 (G): CA 44.783 44.783 45.522 -0.739 RESID 169 (R): N 124.284 124.284 120.575 3.709 RESID 169 (R): CA 56.106 56.106 55.747 0.359 RESID 169 (R): CB 29.648 29.648 34.014 -4.366 RESID 171 (G): N 112.491 112.491 113.729 -1.238 RESID 171 (G): CA 45.361 45.361 44.041 1.320 RESID 172 (M): N 117.288 117.288 119.444 -2.156 RESID 172 (M): CA 53.536 53.536 56.826 -3.290 RESID 172 (M): CB 30.838 30.838 33.817 -2.979 RESID 173 (I): N 113.348 113.348 117.971 -4.623 RESID 173 (I): CA 56.284 56.284 57.801 -1.517 RESID 173 (I): CB 40.870 40.870 40.395 0.475 RESID 174 (P): CA 66.290 66.290 61.431 4.859 RESID 174 (P): CB 28.993 28.993 30.935 -1.942 RESID 175 (V): N 127.997 127.997 123.849 4.148 RESID 175 (V): CA 59.356 59.356 67.147 -7.791 RESID 177 (Y): N 115.832 115.832 115.588 0.244 RESID 177 (Y): CA 56.756 56.756 57.387 -0.631 RESID 177 (Y): CB 37.507 37.507 40.509 -3.002 RESID 178 (V): N 111.416 111.416 113.410 -1.994 RESID 178 (V): CA 58.307 58.307 59.275 -0.968 RESID 178 (V): CB 34.602 34.602 35.134 -0.532 RESID 179 (E): N 118.608 118.608 120.948 -2.340 RESID 179 (E): CA 53.114 53.114 57.032 -3.917 RESID 179 (E): CB 32.712 32.712 32.148 0.565 RESID 180 (K): N 124.230 124.230 118.981 5.249 RESID 180 (K): CA 57.318 57.318 55.264 2.054 RESID 180 (K): CB 31.675 31.675 36.280 -4.605 RESID 181 (L): N 125.291 125.291 123.681 1.610 RESID 181 (L): CA 54.470 54.470 54.210 0.260 RESID 181 (L): CB 41.625 41.625 44.612 -2.987 RESID 182 (V): N 123.378 123.378 127.879 -4.501 RESID 182 (V): CA 61.613 61.613 65.635 -4.022 RESID 182 (V): CB 32.085 32.085 31.407 0.678 RESID 183 (R): N 125.862 125.862 115.662 10.200 RESID 183 (R): CA 57.801 57.801 57.458 0.343 RESID 183 (R): CB 30.091 30.091 28.201 1.890 RESID 185 (S): N 116.511 116.511 122.979 -6.468 RESID 185 (S): CA 58.428 58.428 55.803 2.625 RESID 185 (S): CB 69.737 69.737 63.707 6.030 RESID 190 (H): CA 54.229 54.229 57.290 -3.061 RESID 190 (H): CB 35.112 35.112 28.761 6.351 RESID 191 (G): N 109.535 109.535 107.980 1.555 RESID 191 (G): CA 45.227 45.227 45.099 0.128 RESID 192 (N): N 118.891 118.891 116.951 1.940 RESID 192 (N): HA 4.312 4.312 4.847 -0.535 RESID 192 (N): CA 57.787 57.787 52.391 5.396 RESID 193 (R): N 120.781 120.781 119.300 1.481 RESID 197 (S): HA 4.382 4.382 3.987 0.395 RESID 197 (S): CA 58.661 58.661 59.513 -0.852 RESID 197 (S): CB 62.966 62.966 62.485 0.481 RESID 198 (Y): N 121.459 121.459 120.489 0.970 RESID 198 (Y): HA 4.544 4.544 4.568 -0.024 RESID 198 (Y): CA 58.061 58.061 56.622 1.439 RESID 198 (Y): CB 38.732 38.732 37.239 1.493 RESID 199 (G): N 110.072 110.072 114.568 -4.496 RESID 199 (G): CA 45.218 45.218 45.329 -0.111 RESID 200 (I): N 121.539 121.539 119.273 2.266 RESID 200 (I): CA 58.102 58.102 58.452 -0.349 RESID 200 (I): CB 37.760 37.760 38.420 -0.660 RESID 201 (P): CA 53.893 53.893 62.669 -8.776 RESID 201 (P): CB 29.042 29.042 31.371 -2.329 RESID 202 (E): N 122.461 122.461 122.776 -0.315 RESID 202 (E): CA 62.490 62.490 56.280 6.210 RESID 202 (E): CB 31.170 31.170 29.679 1.491 RESID 203 (P): CA 62.803 62.803 63.339 -0.536 RESID 203 (P): CB 31.220 31.220 31.955 -0.735 RESID 204 (A): N 123.314 123.314 122.070 1.244 RESID 204 (A): HA 4.182 4.182 4.383 -0.201 RESID 204 (A): CA 52.675 52.675 54.078 -1.403 RESID 204 (A): CB 19.451 19.451 19.003 0.448 RESID 205 (H): N 117.874 117.874 114.833 3.041 RESID 209 (Q): N 119.785 119.785 120.300 -0.515 RESID 209 (Q): CA 61.474 61.474 54.297 7.177 RESID 209 (Q): CB 32.039 32.039 29.040 2.999 RESID 210 (P): HA 4.338 4.338 4.460 -0.122 RESID 210 (P): CA 63.538 63.538 63.200 0.338 RESID 211 (Q): N 119.284 119.284 125.063 -5.779 RESID 211 (Q): HA 4.377 4.377 4.263 0.114 RESID 211 (Q): CA 55.859 55.859 55.653 0.206 RESID 211 (Q): CB 29.577 29.577 29.108 0.469 RESID 212 (T): CB 69.890 69.890 68.832 1.058 RESID 213 (T): N 108.487 108.487 112.465 -3.978 RESID 213 (T): CA 61.236 61.236 64.754 -3.518 RESID 213 (T): CB 69.091 69.091 67.758 1.333 RESID 214 (T): N 119.432 119.432 117.490 1.942 RESID 214 (T): CA 59.425 59.425 59.414 0.011 RESID 214 (T): CB 69.251 69.251 69.681 -0.430 RESID 215 (P): HA 4.361 4.361 4.473 -0.112 RESID 215 (P): CA 63.320 63.320 62.555 0.765 RESID 215 (P): CB 31.918 31.918 32.340 -0.422 RESID 216 (L): N 121.605 121.605 120.237 1.368 RESID 216 (L): CA 52.203 52.203 56.597 -4.394 RESID 216 (L): CB 42.451 42.451 40.064 2.387 RESID 217 (P): HA 4.398 4.398 4.417 -0.019 RESID 217 (P): CA 62.984 62.984 62.954 0.030 RESID 217 (P): CB 31.968 31.968 32.270 -0.302 RESID 218 (A): N 124.044 124.044 125.665 -1.621 RESID 218 (A): HA 4.309 4.309 4.113 0.196 RESID 218 (A): CA 52.379 52.379 53.294 -0.915 RESID 218 (A): CB 19.245 19.245 18.900 0.345 RESID 219 (V): N 118.897 118.897 120.236 -1.339 RESID 219 (V): HA 4.142 4.142 3.948 0.194 RESID 219 (V): CA 62.102 62.102 63.453 -1.351 RESID 219 (V): CB 32.923 32.923 31.192 1.731 RESID 220 (S): N 119.045 119.045 123.745 -4.700 RESID 220 (S): HA 4.435 4.435 4.659 -0.224 RESID 220 (S): CA 58.436 58.436 58.109 0.327 RESID 220 (S): CB 63.938 63.938 63.142 0.796 RESID 221 (G): N 110.998 110.998 113.761 -2.763 RESID 221 (G): CA 45.286 45.286 45.446 -0.160 RESID 222 (S): N 115.516 115.516 115.817 -0.301 RESID 222 (S): HA 4.763 4.763 4.855 -0.092 RESID 222 (S): CA 56.407 56.407 57.186 -0.779 RESID 222 (S): CB 64.090 64.090 64.670 -0.580 RESID 223 (P): HA 4.417 4.417 4.297 0.120 RESID 223 (P): CA 63.805 63.805 63.524 0.281 RESID 223 (P): CB 32.081 32.081 32.138 -0.057 RESID 224 (G): N 109.177 109.177 105.610 3.567 RESID 224 (G): CA 45.182 45.182 44.864 0.318 RESID 225 (A): N 123.624 123.624 126.263 -2.639 RESID 225 (A): CA 51.878 51.878 53.096 -1.218 RESID 225 (A): CB 19.169 19.169 19.123 0.046 RESID 226 (A): N 123.209 123.209 121.749 1.460 RESID 226 (A): HA 4.350 4.350 4.596 -0.246 RESID 226 (A): CA 52.535 52.535 51.297 1.238 RESID 226 (A): CB 19.171 19.171 20.146 -0.975 RESID 227 (I): N 120.082 120.082 122.401 -2.319 RESID 227 (I): HA 4.177 4.177 4.168 0.009 RESID 227 (I): CA 61.018 61.018 61.219 -0.201 RESID 227 (I): CB 38.872 38.872 37.441 1.431 RESID 228 (T): N 117.201 117.201 124.771 -7.570 RESID 228 (T): HA 4.187 4.187 4.738 -0.551 RESID 228 (T): CA 57.639 57.639 60.254 -2.615 RESID 228 (T): CB 69.945 69.945 69.079 0.867 RESID 229 (P): HA 4.409 4.409 4.415 -0.006 RESID 229 (P): CA 62.815 62.815 63.744 -0.929 RESID 229 (P): CB 32.179 32.179 31.981 0.198 RESID 230 (L): N 123.595 123.595 113.821 9.774 RESID 230 (L): HA 4.595 4.595 4.762 -0.167 RESID 230 (L): CA 53.030 53.030 52.303 0.727 RESID 230 (L): CB 41.725 41.725 42.431 -0.706 RESID 231 (P): HA 4.424 4.424 4.812 -0.388 RESID 231 (P): CA 63.144 63.144 62.841 0.303 RESID 231 (P): CB 32.082 32.082 32.679 -0.597 RESID 232 (S): N 115.140 115.140 118.731 -3.591 RESID 232 (S): HA 4.492 4.492 4.551 -0.059 RESID 232 (S): CA 58.152 58.152 59.151 -0.999 RESID 232 (S): CB 64.017 64.017 63.635 0.382 RESID 233 (T): N 115.138 115.138 114.410 0.728 RESID 233 (T): HA 4.403 4.403 4.471 -0.068 RESID 233 (T): CA 61.889 61.889 60.213 1.676 RESID 233 (T): CB 69.451 69.451 70.260 -0.809 RESID 234 (Q): N 122.022 122.022 116.012 6.010 RESID 234 (Q): HA 4.295 4.295 4.327 -0.032 RESID 234 (Q): CA 56.382 56.382 55.645 0.737 RESID 234 (Q): CB 29.506 29.506 28.419 1.087 RESID 235 (N): N 119.590 119.590 120.220 -0.630 RESID 235 (N): HA 4.775 4.775 4.727 0.048 RESID 235 (N): CA 53.191 53.191 53.466 -0.275 RESID 235 (N): CB 39.307 39.307 37.992 1.315 RESID 236 (G): N 109.407 109.407 112.763 -3.356 RESID 236 (G): CA 44.727 44.727 45.370 -0.643 RESID 237 (P): HA 4.398 4.398 4.528 -0.130 RESID 237 (P): CA 62.860 62.860 62.329 0.531 RESID 237 (P): CB 32.417 32.417 32.845 -0.428 RESID 238 (V): N 120.579 120.579 119.523 1.056 RESID 238 (V): HA 4.195 4.195 4.061 0.134 RESID 238 (V): CA 61.173 61.173 60.853 0.320 RESID 238 (V): CB 34.301 34.301 33.281 1.020 RESID 239 (F): N 123.541 123.541 123.751 -0.210 RESID 239 (F): HA 5.488 5.488 4.912 0.576 RESID 239 (F): CA 57.022 57.022 56.254 0.768 RESID 239 (F): CB 42.509 42.509 40.679 1.830 RESID 240 (A): N 120.910 120.910 125.680 -4.770 RESID 240 (A): HA 5.246 5.246 5.191 0.055 RESID 240 (A): CA 50.223 50.223 50.148 0.075 RESID 240 (A): CB 23.672 23.672 22.645 1.027 RESID 241 (K): N 121.243 121.243 123.656 -2.413 RESID 241 (K): HA 5.381 5.381 5.106 0.275 RESID 241 (K): CA 53.648 53.648 53.728 -0.080 RESID 241 (K): CB 35.387 35.387 34.374 1.012 RESID 242 (A): N 126.865 126.865 130.889 -4.024 RESID 242 (A): HA 4.777 4.777 4.807 -0.030 RESID 242 (A): CA 52.722 52.722 51.471 1.251 RESID 242 (A): CB 19.246 19.246 18.853 0.393 RESID 243 (I): N 118.787 118.787 118.712 0.075 RESID 243 (I): HA 4.454 4.454 4.280 0.174 RESID 243 (I): CA 60.613 60.613 61.948 -1.335 RESID 243 (I): CB 39.232 39.232 38.694 0.538 RESID 244 (Q): N 121.635 121.635 119.784 1.851 RESID 244 (Q): HA 4.283 4.283 4.542 -0.259 RESID 244 (Q): CA 54.750 54.750 54.297 0.453 RESID 244 (Q): CB 32.262 32.262 32.906 -0.644 RESID 245 (K): N 124.348 124.348 123.974 0.374 RESID 245 (K): HA 3.962 3.962 4.287 -0.325 RESID 245 (K): CA 56.413 56.413 55.745 0.668 RESID 245 (K): CB 33.822 33.822 32.904 0.918 RESID 246 (R): N 127.188 127.188 127.315 -0.127 RESID 246 (R): HA 4.662 4.662 4.290 0.372 RESID 246 (R): CA 56.006 56.006 55.494 0.512 RESID 246 (R): CB 32.987 32.987 29.986 3.001 RESID 247 (V): HA 4.518 4.518 4.159 0.359 RESID 247 (V): CA 59.559 59.559 59.371 0.188 RESID 248 (P): HA 4.329 4.329 4.341 -0.012 RESID 248 (P): CA 62.064 62.064 62.903 -0.839 RESID 248 (P): CB 33.002 33.002 32.281 0.721 RESID 249 (C): HA 4.260 4.260 4.160 0.100 RESID 249 (C): CA 55.886 55.886 57.245 -1.359 RESID 249 (C): CB 34.146 34.146 28.755 5.391 RESID 250 (A): HA 3.927 3.927 4.193 -0.266 RESID 250 (A): CA 54.881 54.881 54.011 0.870 RESID 250 (A): CB 18.442 18.442 18.752 -0.310 RESID 251 (Y): N 110.680 110.680 115.854 -5.174 RESID 251 (Y): HA 4.490 4.490 4.819 -0.329 RESID 251 (Y): CA 56.770 56.770 54.025 2.745 RESID 251 (Y): CB 37.208 37.208 37.922 -0.715 RESID 252 (D): N 121.861 121.861 121.712 0.149 RESID 252 (D): HA 4.760 4.760 4.251 0.509 RESID 252 (D): CA 52.807 52.807 54.805 -1.998 RESID 252 (D): CB 40.449 40.449 41.353 -0.904 RESID 253 (K): N 123.166 123.166 121.089 2.077 RESID 253 (K): HA 4.265 4.265 4.366 -0.101 RESID 253 (K): CA 57.598 57.598 57.080 0.518 RESID 253 (K): CB 32.102 32.102 33.206 -1.104 RESID 254 (T): N 108.359 108.359 110.585 -2.226 RESID 254 (T): HA 4.514 4.514 4.550 -0.036 RESID 254 (T): CA 61.588 61.588 60.993 0.595 RESID 254 (T): CB 69.820 69.820 69.583 0.237 RESID 255 (A): N 124.773 124.773 124.675 0.098 RESID 255 (A): HA 4.511 4.511 4.667 -0.156 RESID 255 (A): CA 51.921 51.921 50.939 0.982 RESID 255 (A): CB 20.296 20.296 19.562 0.734 RESID 256 (L): N 124.291 124.291 125.995 -1.704 RESID 256 (L): HA 4.328 4.328 4.480 -0.152 RESID 256 (L): CA 54.102 54.102 53.972 0.130 RESID 256 (L): CB 44.665 44.665 43.311 1.354 RESID 257 (A): N 129.605 129.605 129.158 0.447 RESID 257 (A): HA 4.446 4.446 4.646 -0.200 RESID 257 (A): CA 51.731 51.731 52.174 -0.443 RESID 257 (A): CB 19.140 19.140 19.412 -0.272 RESID 258 (L): N 119.314 119.314 124.007 -4.693 RESID 258 (L): HA 4.783 4.783 4.607 0.176 RESID 258 (L): CA 53.748 53.748 53.520 0.229 RESID 258 (L): CB 46.415 46.415 45.942 0.473 RESID 259 (E): N 123.840 123.840 117.700 6.140 RESID 259 (E): HA 4.437 4.437 4.483 -0.046 RESID 259 (E): CA 53.556 53.556 54.495 -0.939 RESID 259 (E): CB 31.199 31.199 32.344 -1.145 RESID 260 (V): N 122.142 122.142 120.902 1.240 RESID 260 (V): HA 2.925 2.925 4.488 -1.563 RESID 260 (V): CA 65.971 65.971 63.170 2.801 RESID 260 (V): CB 30.788 30.788 31.077 -0.289 RESID 261 (G): N 116.007 116.007 116.363 -0.356 RESID 261 (G): CA 44.670 44.670 44.687 -0.017 RESID 262 (D): N 121.962 121.962 120.804 1.158 RESID 262 (D): HA 4.410 4.410 4.902 -0.492 RESID 262 (D): CA 55.989 55.989 53.151 2.838 RESID 262 (D): CB 41.819 41.819 43.160 -1.341 RESID 263 (I): N 121.474 121.474 122.484 -1.010 RESID 263 (I): HA 4.691 4.691 4.584 0.107 RESID 263 (I): CA 60.106 60.106 59.331 0.775 RESID 263 (I): CB 36.987 36.987 37.627 -0.640 RESID 264 (V): N 128.739 128.739 130.140 -1.401 RESID 264 (V): HA 4.338 4.338 4.011 0.327 RESID 264 (V): CA 60.119 60.119 61.230 -1.111 RESID 264 (V): CB 34.541 34.541 30.087 4.454 RESID 265 (K): N 128.128 128.128 130.156 -2.028 RESID 265 (K): HA 4.343 4.343 4.419 -0.076 RESID 265 (K): CA 55.549 55.549 55.967 -0.418 RESID 265 (K): CB 33.148 33.148 32.465 0.683 RESID 266 (V): N 129.602 129.602 128.620 0.982 RESID 266 (V): HA 4.316 4.316 4.414 -0.098 RESID 266 (V): CA 63.648 63.648 61.302 2.346 RESID 266 (V): CB 31.499 31.499 33.684 -2.185 RESID 267 (T): N 120.014 120.014 125.301 -5.287 RESID 267 (T): HA 4.297 4.297 4.291 0.006 RESID 267 (T): CA 62.574 62.574 64.352 -1.778 RESID 267 (T): CB 68.707 68.707 69.368 -0.661 RESID 268 (R): N 120.869 120.869 123.306 -2.437 RESID 268 (R): HA 4.257 4.257 4.551 -0.294 RESID 268 (R): CA 57.117 57.117 54.471 2.646 RESID 268 (R): CB 33.829 33.829 30.319 3.510 RESID 269 (M): N 125.443 125.443 125.088 0.355 RESID 269 (M): HA 3.196 3.196 4.206 -1.010 RESID 269 (M): CA 53.970 53.970 54.368 -0.398 RESID 269 (M): CB 32.676 32.676 32.440 0.236 RESID 270 (N): N 119.118 119.118 123.234 -4.116 RESID 270 (N): HA 4.634 4.634 4.867 -0.233 RESID 270 (N): CA 53.644 53.644 52.039 1.605 RESID 270 (N): CB 39.845 39.845 39.859 -0.014 RESID 271 (I): N 122.517 122.517 121.505 1.012 RESID 271 (I): HA 4.108 4.108 4.112 -0.004 RESID 271 (I): CA 62.604 62.604 60.513 2.091 RESID 271 (I): CB 38.198 38.198 34.983 3.215 RESID 272 (N): HA 4.527 4.527 4.447 0.080 RESID 272 (N): CA 53.225 53.225 53.729 -0.504 RESID 272 (N): CB 37.565 37.565 38.357 -0.792 RESID 273 (G): N 107.075 107.075 108.097 -1.022 RESID 273 (G): CA 45.635 45.635 44.711 0.924 RESID 274 (Q): N 120.689 120.689 123.293 -2.604 RESID 274 (Q): HA 4.551 4.551 3.992 0.559 RESID 274 (Q): CA 54.556 54.556 55.831 -1.275 RESID 274 (Q): CB 28.572 28.572 27.999 0.573 RESID 275 (W): N 125.527 125.527 123.634 1.893 RESID 275 (W): HA 4.853 4.853 4.620 0.233 RESID 275 (W): CA 54.454 54.454 54.419 0.035 RESID 275 (W): CB 32.069 32.069 30.247 1.822 RESID 276 (E): N 119.052 119.052 121.091 -2.039 RESID 276 (E): HA 5.190 5.190 5.474 -0.284 RESID 276 (E): CA 54.288 54.288 54.930 -0.642 RESID 276 (E): CB 33.643 33.643 32.574 1.069 RESID 277 (G): N 111.446 111.446 113.012 -1.566 RESID 277 (G): CA 46.723 46.723 43.920 2.803 RESID 278 (E): N 117.774 117.774 123.014 -5.240 RESID 278 (E): HA 5.761 5.761 5.097 0.664 RESID 278 (E): CA 54.131 54.131 55.256 -1.125 RESID 278 (E): CB 34.534 34.534 31.236 3.298 RESID 279 (V): N 123.844 123.844 126.086 -2.242 RESID 279 (V): HA 4.457 4.457 4.419 0.038 RESID 279 (V): CA 61.400 61.400 60.288 1.112 RESID 279 (V): CB 34.674 34.674 34.718 -0.044 RESID 280 (N): N 126.059 126.059 123.389 2.670 RESID 280 (N): HA 4.426 4.426 4.328 0.098 RESID 280 (N): CA 54.415 54.415 55.206 -0.791 RESID 280 (N): CB 37.888 37.888 37.838 0.050 RESID 281 (G): N 104.651 104.651 107.596 -2.945 RESID 281 (G): CA 45.638 45.638 45.183 0.455 RESID 282 (R): N 122.578 122.578 120.944 1.634 RESID 282 (R): HA 4.587 4.587 4.648 -0.061 RESID 282 (R): CA 55.271 55.271 55.594 -0.323 RESID 282 (R): CB 31.757 31.757 33.526 -1.769 RESID 283 (K): N 121.650 121.650 124.725 -3.075 RESID 283 (K): HA 5.564 5.564 5.493 0.071 RESID 283 (K): CA 54.693 54.693 55.397 -0.704 RESID 283 (K): CB 36.040 36.040 34.173 1.867 RESID 284 (G): CA 46.011 46.011 44.682 1.329 RESID 285 (L): N 119.679 119.679 120.798 -1.119 RESID 285 (L): HA 5.718 5.718 5.753 -0.035 RESID 285 (L): CA 53.656 53.656 53.854 -0.198 RESID 285 (L): CB 44.813 44.813 44.161 0.652 RESID 286 (F): N 118.836 118.836 117.992 0.844 RESID 286 (F): HA 4.991 4.991 5.235 -0.244 RESID 286 (F): CA 55.362 55.362 54.887 0.475 RESID 286 (F): CB 38.787 38.787 40.299 -1.512 RESID 287 (P): HA 4.757 4.757 4.276 0.481 RESID 287 (P): CA 61.416 61.416 61.452 -0.036 RESID 287 (P): CB 31.718 31.718 32.459 -0.740 RESID 288 (F): HA 3.384 3.384 4.368 -0.984 RESID 288 (F): CA 59.474 59.474 57.212 2.262 RESID 288 (F): CB 34.987 34.987 37.707 -2.720 RESID 289 (T): N 107.955 107.955 114.582 -6.627 RESID 289 (T): HA 3.589 3.589 3.956 -0.367 RESID 289 (T): CA 62.243 62.243 62.538 -0.295 RESID 289 (T): CB 69.485 69.485 68.258 1.227 RESID 290 (H): N 119.228 119.228 115.479 3.749 RESID 290 (H): HA 4.196 4.196 4.782 -0.586 RESID 290 (H): CA 57.635 57.635 55.220 2.415 RESID 290 (H): CB 30.329 30.329 31.252 -0.922 RESID 291 (V): N 110.180 110.180 113.985 -3.805 RESID 291 (V): HA 5.432 5.432 5.416 0.016 RESID 291 (V): CA 58.301 58.301 59.009 -0.708 RESID 291 (V): CB 36.124 36.124 35.858 0.266 RESID 292 (K): N 119.426 119.426 120.314 -0.888 RESID 292 (K): HA 4.857 4.857 4.907 -0.050 RESID 292 (K): CA 54.647 54.647 54.488 0.159 RESID 292 (K): CB 36.066 36.066 35.493 0.573 RESID 293 (I): N 128.690 128.690 124.499 4.191 RESID 293 (I): HA 4.509 4.509 4.249 0.260 RESID 293 (I): CA 62.563 62.563 59.879 2.684 RESID 293 (I): CB 38.076 38.076 35.760 2.316 RESID 294 (F): N 126.639 126.639 125.431 1.208 RESID 294 (F): HA 4.898 4.898 4.856 0.042 RESID 294 (F): CA 56.335 56.335 56.004 0.331 RESID 294 (F): CB 41.872 41.872 40.264 1.608 RESID 295 (D): N 122.972 122.972 120.304 2.668 RESID 295 (D): HA 4.980 4.980 4.792 0.188 RESID 295 (D): CA 51.109 51.109 51.574 -0.465 RESID 295 (D): CB 42.157 42.157 42.928 -0.771 RESID 296 (P): HA 4.415 4.415 4.313 0.102 RESID 296 (P): CA 63.547 63.547 64.218 -0.671 RESID 296 (P): CB 32.118 32.118 32.210 -0.092 RESID 297 (Q): N 120.700 120.700 119.699 1.001 RESID 297 (Q): HA 4.274 4.274 4.319 -0.045 RESID 297 (Q): CA 56.427 56.427 55.220 1.207 RESID 297 (Q): CB 29.292 29.292 27.882 1.410 RESID 298 (N): HA 4.987 4.987 4.890 0.097 RESID 298 (N): CA 50.948 50.948 52.490 -1.542 RESID 299 (P): CA 63.406 63.406 64.416 -1.010 RESID 299 (P): CB 31.421 31.421 31.779 -0.357 RESID 300 (D): N 119.529 119.529 119.011 0.518 RESID 300 (D): CA 54.178 54.178 53.182 0.996 RESID 300 (D): CB 40.661 40.661 42.747 -2.086 RESID 301 (E): N 120.443 120.443 116.413 4.030 RESID 301 (E): CA 56.188 56.188 55.878 0.310 RESID 301 (E): CB 29.507 29.507 29.867 -0.360 N HA C CA CB H RESID 3 (S): ----- 0.156 ----- -1.198 0.498 ----- RESID 4 (A): 1.313 0.108 ----- 0.989 0.261 ----- RESID 5 (R): -6.169 0.070 ----- -0.607 -1.282 ----- RESID 6 (F): -7.357 -0.221 ----- 1.007 -0.748 ----- RESID 7 (D): -0.903 0.027 ----- -1.874 1.227 ----- RESID 8 (S): ----- -0.519 ----- 2.313 ----- ----- RESID 9 (S): -0.674 0.108 ----- -1.238 1.323 ----- RESID 10 (D): -2.115 0.181 ----- -2.150 -1.780 ----- RESID 11 (R): -2.163 ----- ----- -1.249 -0.437 ----- RESID 12 (S): 0.058 0.420 ----- 1.192 0.304 ----- RESID 13 (A): -2.246 -0.045 ----- -0.227 -0.176 ----- RESID 14 (W): -4.661 0.182 ----- -0.225 1.884 ----- RESID 15 (Y): -1.993 0.409 ----- -1.818 -2.048 ----- RESID 16 (M): 0.653 0.070 ----- 0.493 8.875 ----- RESID 17 (G): -3.233 ----- ----- 0.187 ----- ----- RESID 18 (P): ----- 0.215 ----- 0.054 -1.744 ----- RESID 19 (V): 0.579 -0.221 ----- 0.741 -0.775 ----- RESID 20 (S): 11.526 0.310 ----- -0.343 2.751 ----- RESID 21 (R): -1.159 ----- ----- 0.199 0.155 ----- RESID 22 (Q): -0.125 0.006 ----- 0.156 0.731 ----- RESID 23 (E): 2.661 -0.208 ----- 1.111 1.821 ----- RESID 24 (A): -0.851 -0.153 ----- -0.138 -0.154 ----- RESID 25 (Q): -0.793 -0.082 ----- 0.930 0.519 ----- RESID 26 (T): 2.573 -0.172 ----- 1.767 0.036 ----- RESID 27 (R): -1.232 -0.196 ----- 0.133 -0.602 ----- RESID 28 (L): -2.781 -0.161 ----- 1.028 2.213 ----- RESID 29 (Q): 1.274 -0.280 ----- 0.619 -1.423 ----- RESID 30 (G): 0.309 ----- ----- -0.259 ----- ----- RESID 31 (Q): -0.218 -0.075 ----- -0.187 -0.759 ----- RESID 32 (R): 2.000 -0.159 ----- 0.579 -0.086 ----- RESID 33 (H): -4.098 0.047 ----- -1.576 -0.917 ----- RESID 34 (G): -3.594 ----- ----- 1.145 ----- ----- RESID 35 (M): 2.584 -0.046 ----- -0.215 -2.013 ----- RESID 36 (F): 4.724 0.459 ----- 0.462 2.445 ----- RESID 37 (L): -1.502 -0.516 ----- 0.699 -0.713 ----- RESID 38 (V): -1.302 1.082 ----- -0.684 0.856 ----- RESID 39 (R): -3.453 0.804 ----- -0.664 2.515 ----- RESID 40 (D): 3.738 -0.290 ----- 1.648 -2.231 ----- RESID 41 (S): -9.040 0.264 ----- -3.963 0.421 ----- RESID 42 (S): 13.359 0.047 ----- -0.017 1.980 ----- RESID 43 (T): ----- -0.495 ----- 2.027 -1.798 ----- RESID 44 (C): ----- 0.083 ----- -4.923 10.735 ----- RESID 45 (P): ----- -0.352 ----- 0.325 -0.771 ----- RESID 46 (G): 9.426 ----- ----- 1.059 ----- ----- RESID 47 (D): 1.688 -0.023 ----- 0.179 -2.324 ----- RESID 48 (Y): -2.946 0.178 ----- 1.480 0.624 ----- RESID 49 (V): -2.316 0.278 ----- -0.431 2.634 ----- RESID 50 (L): -2.426 0.052 ----- -0.531 2.455 ----- RESID 51 (S): 2.364 0.472 ----- 1.455 0.403 ----- RESID 52 (V): -2.530 0.565 ----- -0.865 1.495 ----- RESID 53 (S): -1.150 -0.519 ----- 0.187 -0.148 ----- RESID 54 (E): 7.868 0.236 ----- 1.673 0.683 ----- RESID 55 (N): 8.739 0.071 ----- -1.339 -0.202 ----- RESID 56 (S): -0.309 -0.610 ----- -0.173 -2.513 ----- RESID 57 (R): 4.233 0.554 ----- -1.969 0.035 ----- RESID 58 (V): 5.948 -0.155 ----- 1.997 0.608 ----- RESID 59 (S): 1.746 0.128 ----- -0.926 2.588 ----- RESID 60 (H): -5.178 0.276 ----- -0.202 3.390 ----- RESID 61 (Y): 1.053 -0.150 ----- 1.266 0.526 ----- RESID 62 (I): 1.818 -0.265 ----- 0.205 -1.101 ----- RESID 63 (I): -0.003 0.129 ----- -0.363 0.842 ----- RESID 64 (N): -3.651 -0.133 ----- 0.234 1.285 ----- RESID 65 (S): 3.400 -0.040 ----- 0.784 -0.310 ----- RESID 66 (L): -1.851 0.075 ----- -0.059 0.477 ----- RESID 68 (N): ----- -0.125 ----- -0.977 -1.766 ----- RESID 69 (R): -4.811 -0.476 ----- 0.613 -5.096 ----- RESID 70 (R): -3.569 -0.133 ----- 0.787 -1.239 ----- RESID 71 (F): -0.749 -0.123 ----- 0.800 1.805 ----- RESID 72 (K): 1.274 0.509 ----- -0.788 1.815 ----- RESID 73 (I): -4.447 0.115 ----- -1.020 2.620 ----- RESID 74 (G): -0.316 ----- ----- 2.153 ----- ----- RESID 75 (D): 5.890 0.619 ----- -3.432 1.386 ----- RESID 76 (Q): -1.453 ----- ----- -1.775 2.370 ----- RESID 77 (E): -0.325 ----- ----- -0.558 1.421 ----- RESID 78 (F): -2.564 -0.066 ----- 0.666 3.701 ----- RESID 79 (D): 0.272 0.021 ----- -1.019 0.929 ----- RESID 80 (H): -4.027 -0.161 ----- -0.878 0.833 ----- RESID 81 (L): -0.363 -0.241 ----- -1.264 -0.297 ----- RESID 82 (P): ----- -0.094 ----- 2.240 0.089 ----- RESID 83 (A): 5.759 -0.198 ----- 0.971 -0.486 ----- RESID 84 (L): 5.935 -1.083 ----- 1.269 1.730 ----- RESID 85 (L): -0.483 -0.401 ----- 0.013 0.084 ----- RESID 86 (E): -1.675 -0.479 ----- 0.793 -0.344 ----- RESID 87 (F): 1.470 -0.002 ----- 1.724 -0.056 ----- RESID 88 (Y): -1.111 0.823 ----- 2.409 -0.662 ----- RESID 89 (K): -2.145 0.396 ----- 1.351 2.361 ----- RESID 90 (I): 1.083 -0.014 ----- -0.868 0.627 ----- RESID 91 (H): -1.693 -0.087 ----- -1.262 -1.956 ----- RESID 92 (Y): 4.612 -0.049 ----- -0.120 2.739 ----- RESID 93 (L): 4.148 -0.141 ----- 0.847 -4.030 ----- RESID 94 (D): 1.276 0.213 ----- 1.778 0.373 ----- RESID 95 (T): -10.389 0.523 ----- -3.434 2.423 ----- RESID 96 (T): 1.218 0.302 ----- 0.158 -0.273 ----- RESID 97 (T): 0.984 ----- ----- 1.043 -0.198 ----- RESID 98 (L): -5.615 0.232 ----- -0.549 0.790 ----- RESID 99 (I): 0.296 0.257 ----- 0.300 1.333 ----- RESID 100 (E): -1.533 ----- ----- -0.643 -1.542 ----- RESID 101 (P): ----- 1.331 ----- -8.582 -0.283 ----- RESID 102 (A): 2.443 0.136 ----- -0.039 -0.193 ----- RESID 103 (P): ----- -0.028 ----- -0.892 0.057 ----- RESID 104 (R): ----- 0.070 ----- -1.087 ----- ----- RESID 106 (P): ----- ----- ----- -5.987 -0.139 ----- RESID 107 (S): -0.602 ----- ----- -0.125 1.449 ----- RESID 109 (P): ----- ----- ----- -1.987 -0.236 ----- RESID 110 (M): 7.456 ----- ----- 0.073 -2.191 ----- RESID 111 (G): 1.516 ----- ----- 0.248 ----- ----- RESID 112 (S): 0.505 ----- ----- -1.905 -0.701 ----- RESID 114 (S): -1.522 ----- ----- -1.284 -1.625 ----- RESID 115 (A): 1.537 ----- ----- -2.162 0.125 ----- RESID 120 (T): -3.949 ----- ----- 1.318 -0.721 ----- RESID 121 (A): -0.974 ----- ----- 0.940 -1.027 ----- RESID 123 (D): 1.781 ----- ----- -0.416 -0.200 ----- RESID 124 (N): 0.212 ----- ----- -0.130 -0.830 ----- RESID 125 (L): 1.620 ----- ----- -1.448 0.895 ----- RESID 126 (E): 6.647 ----- ----- -1.359 -0.892 ----- RESID 127 (Y): 2.498 ----- ----- 0.019 1.257 ----- RESID 128 (V): -11.881 ----- ----- -2.380 -1.906 ----- RESID 129 (R): -2.052 ----- ----- -1.780 -1.083 ----- RESID 130 (T): 3.420 ----- ----- -0.778 -1.231 ----- RESID 131 (L): -0.486 ----- ----- -0.940 0.604 ----- RESID 132 (Y): -5.794 ----- ----- -4.954 2.491 ----- RESID 133 (D): -0.656 ----- ----- -1.134 0.828 ----- RESID 134 (F): -3.213 ----- ----- -3.147 -0.875 ----- RESID 137 (N): 2.475 ----- ----- -9.628 ----- ----- RESID 138 (D): 1.420 ----- ----- -3.239 ----- ----- RESID 139 (A): 3.250 ----- ----- 0.896 -0.410 ----- RESID 140 (E): 0.850 ----- ----- -1.057 -2.208 ----- RESID 141 (D): 0.687 ----- ----- 1.333 -1.375 ----- RESID 142 (L): 2.724 ----- ----- -2.652 -0.707 ----- RESID 144 (F): -6.170 ----- ----- 0.272 -0.565 ----- RESID 145 (K): 1.812 ----- ----- -1.014 -1.998 ----- RESID 146 (K): 3.993 ----- ----- 2.075 0.404 ----- RESID 148 (E): 1.558 ----- ----- 2.736 -0.018 ----- RESID 149 (I): 0.547 ----- ----- -1.020 -2.657 ----- RESID 150 (L): 3.887 ----- ----- -0.922 -1.149 ----- RESID 152 (I): -3.343 ----- ----- -1.909 -1.000 ----- RESID 154 (E): 0.042 ----- ----- 0.751 0.870 ----- RESID 155 (K): -2.373 ----- ----- -0.077 -0.107 ----- RESID 157 (E): ----- ----- ----- -0.640 1.219 ----- RESID 158 (E): -2.497 ----- ----- -0.363 -0.701 ----- RESID 159 (Q): -7.917 ----- ----- -2.197 -0.923 ----- RESID 160 (W): -0.185 ----- ----- 0.064 0.067 ----- RESID 161 (W): -2.667 ----- ----- -2.397 0.911 ----- RESID 162 (S): -3.712 ----- ----- -0.339 0.908 ----- RESID 163 (A): 2.135 ----- ----- -0.151 2.767 ----- RESID 164 (R): -1.682 ----- ----- -0.926 2.024 ----- RESID 165 (N): 1.824 ----- ----- -1.355 -0.464 ----- RESID 166 (K): 0.141 ----- ----- 0.382 -1.468 ----- RESID 167 (D): 0.963 ----- ----- 0.909 -0.436 ----- RESID 168 (G): -0.669 ----- ----- -0.739 ----- ----- RESID 169 (R): 3.709 ----- ----- 0.359 -4.366 ----- RESID 171 (G): -1.238 ----- ----- 1.320 ----- ----- RESID 172 (M): -2.156 ----- ----- -3.290 -2.979 ----- RESID 173 (I): -4.623 ----- ----- -1.517 0.475 ----- RESID 174 (P): ----- ----- ----- 4.859 -1.942 ----- RESID 175 (V): 4.148 ----- ----- -7.791 ----- ----- RESID 177 (Y): 0.244 ----- ----- -0.631 -3.002 ----- RESID 178 (V): -1.994 ----- ----- -0.968 -0.532 ----- RESID 179 (E): -2.340 ----- ----- -3.917 0.565 ----- RESID 180 (K): 5.249 ----- ----- 2.054 -4.605 ----- RESID 181 (L): 1.610 ----- ----- 0.260 -2.987 ----- RESID 182 (V): -4.501 ----- ----- -4.022 0.678 ----- RESID 183 (R): 10.200 ----- ----- 0.343 1.890 ----- RESID 185 (S): -6.468 ----- ----- 2.625 6.030 ----- RESID 190 (H): ----- ----- ----- -3.061 6.351 ----- RESID 191 (G): 1.555 ----- ----- 0.128 ----- ----- RESID 192 (N): 1.940 -0.535 ----- 5.396 ----- ----- RESID 193 (R): 1.481 ----- ----- ----- ----- ----- RESID 197 (S): ----- 0.395 ----- -0.852 0.481 ----- RESID 198 (Y): 0.970 -0.024 ----- 1.439 1.493 ----- RESID 199 (G): -4.496 ----- ----- -0.111 ----- ----- RESID 200 (I): 2.266 ----- ----- -0.349 -0.660 ----- RESID 201 (P): ----- ----- ----- -8.776 -2.329 ----- RESID 202 (E): -0.315 ----- ----- 6.210 1.491 ----- RESID 203 (P): ----- ----- ----- -0.536 -0.735 ----- RESID 204 (A): 1.244 -0.201 ----- -1.403 0.448 ----- RESID 205 (H): 3.041 ----- ----- ----- ----- ----- RESID 209 (Q): -0.515 ----- ----- 7.177 2.999 ----- RESID 210 (P): ----- -0.122 ----- 0.338 ----- ----- RESID 211 (Q): -5.779 0.114 ----- 0.206 0.469 ----- RESID 212 (T): ----- ----- ----- ----- 1.058 ----- RESID 213 (T): -3.978 ----- ----- -3.518 1.333 ----- RESID 214 (T): 1.942 ----- ----- 0.011 -0.430 ----- RESID 215 (P): ----- -0.112 ----- 0.765 -0.422 ----- RESID 216 (L): 1.368 ----- ----- -4.394 2.387 ----- RESID 217 (P): ----- -0.019 ----- 0.030 -0.302 ----- RESID 218 (A): -1.621 0.196 ----- -0.915 0.345 ----- RESID 219 (V): -1.339 0.194 ----- -1.351 1.731 ----- RESID 220 (S): -4.700 -0.224 ----- 0.327 0.796 ----- RESID 221 (G): -2.763 ----- ----- -0.160 ----- ----- RESID 222 (S): -0.301 -0.092 ----- -0.779 -0.580 ----- RESID 223 (P): ----- 0.120 ----- 0.281 -0.057 ----- RESID 224 (G): 3.567 ----- ----- 0.318 ----- ----- RESID 225 (A): -2.639 ----- ----- -1.218 0.046 ----- RESID 226 (A): 1.460 -0.246 ----- 1.238 -0.975 ----- RESID 227 (I): -2.319 0.009 ----- -0.201 1.431 ----- RESID 228 (T): -7.570 -0.551 ----- -2.615 0.867 ----- RESID 229 (P): ----- -0.006 ----- -0.929 0.198 ----- RESID 230 (L): 9.774 -0.167 ----- 0.727 -0.706 ----- RESID 231 (P): ----- -0.388 ----- 0.303 -0.597 ----- RESID 232 (S): -3.591 -0.059 ----- -0.999 0.382 ----- RESID 233 (T): 0.728 -0.068 ----- 1.676 -0.809 ----- RESID 234 (Q): 6.010 -0.032 ----- 0.737 1.087 ----- RESID 235 (N): -0.630 0.048 ----- -0.275 1.315 ----- RESID 236 (G): -3.356 ----- ----- -0.643 ----- ----- RESID 237 (P): ----- -0.130 ----- 0.531 -0.428 ----- RESID 238 (V): 1.056 0.134 ----- 0.320 1.020 ----- RESID 239 (F): -0.210 0.576 ----- 0.768 1.830 ----- RESID 240 (A): -4.770 0.055 ----- 0.075 1.027 ----- RESID 241 (K): -2.413 0.275 ----- -0.080 1.012 ----- RESID 242 (A): -4.024 -0.030 ----- 1.251 0.393 ----- RESID 243 (I): 0.075 0.174 ----- -1.335 0.538 ----- RESID 244 (Q): 1.851 -0.259 ----- 0.453 -0.644 ----- RESID 245 (K): 0.374 -0.325 ----- 0.668 0.918 ----- RESID 246 (R): -0.127 0.372 ----- 0.512 3.001 ----- RESID 247 (V): ----- 0.359 ----- 0.188 ----- ----- RESID 248 (P): ----- -0.012 ----- -0.839 0.721 ----- RESID 249 (C): ----- 0.100 ----- -1.359 5.391 ----- RESID 250 (A): ----- -0.266 ----- 0.870 -0.310 ----- RESID 251 (Y): -5.174 -0.329 ----- 2.745 -0.715 ----- RESID 252 (D): 0.149 0.509 ----- -1.998 -0.904 ----- RESID 253 (K): 2.077 -0.101 ----- 0.518 -1.104 ----- RESID 254 (T): -2.226 -0.036 ----- 0.595 0.237 ----- RESID 255 (A): 0.098 -0.156 ----- 0.982 0.734 ----- RESID 256 (L): -1.704 -0.152 ----- 0.130 1.354 ----- RESID 257 (A): 0.447 -0.200 ----- -0.443 -0.272 ----- RESID 258 (L): -4.693 0.176 ----- 0.229 0.473 ----- RESID 259 (E): 6.140 -0.046 ----- -0.939 -1.145 ----- RESID 260 (V): 1.240 -1.563 ----- 2.801 -0.289 ----- RESID 261 (G): -0.356 ----- ----- -0.017 ----- ----- RESID 262 (D): 1.158 -0.492 ----- 2.838 -1.341 ----- RESID 263 (I): -1.010 0.107 ----- 0.775 -0.640 ----- RESID 264 (V): -1.401 0.327 ----- -1.111 4.454 ----- RESID 265 (K): -2.028 -0.076 ----- -0.418 0.683 ----- RESID 266 (V): 0.982 -0.098 ----- 2.346 -2.185 ----- RESID 267 (T): -5.287 0.006 ----- -1.778 -0.661 ----- RESID 268 (R): -2.437 -0.294 ----- 2.646 3.510 ----- RESID 269 (M): 0.355 -1.010 ----- -0.398 0.236 ----- RESID 270 (N): -4.116 -0.233 ----- 1.605 -0.014 ----- RESID 271 (I): 1.012 -0.004 ----- 2.091 3.215 ----- RESID 272 (N): ----- 0.080 ----- -0.504 -0.792 ----- RESID 273 (G): -1.022 ----- ----- 0.924 ----- ----- RESID 274 (Q): -2.604 0.559 ----- -1.275 0.573 ----- RESID 275 (W): 1.893 0.233 ----- 0.035 1.822 ----- RESID 276 (E): -2.039 -0.284 ----- -0.642 1.069 ----- RESID 277 (G): -1.566 ----- ----- 2.803 ----- ----- RESID 278 (E): -5.240 0.664 ----- -1.125 3.298 ----- RESID 279 (V): -2.242 0.038 ----- 1.112 -0.044 ----- RESID 280 (N): 2.670 0.098 ----- -0.791 0.050 ----- RESID 281 (G): -2.945 ----- ----- 0.455 ----- ----- RESID 282 (R): 1.634 -0.061 ----- -0.323 -1.769 ----- RESID 283 (K): -3.075 0.071 ----- -0.704 1.867 ----- RESID 284 (G): ----- ----- ----- 1.329 ----- ----- RESID 285 (L): -1.119 -0.035 ----- -0.198 0.652 ----- RESID 286 (F): 0.844 -0.244 ----- 0.475 -1.512 ----- RESID 287 (P): ----- 0.481 ----- -0.036 -0.740 ----- RESID 288 (F): ----- -0.984 ----- 2.262 -2.720 ----- RESID 289 (T): -6.627 -0.367 ----- -0.295 1.227 ----- RESID 290 (H): 3.749 -0.586 ----- 2.415 -0.922 ----- RESID 291 (V): -3.805 0.016 ----- -0.708 0.266 ----- RESID 292 (K): -0.888 -0.050 ----- 0.159 0.573 ----- RESID 293 (I): 4.191 0.260 ----- 2.684 2.316 ----- RESID 294 (F): 1.208 0.042 ----- 0.331 1.608 ----- RESID 295 (D): 2.668 0.188 ----- -0.465 -0.771 ----- RESID 296 (P): ----- 0.102 ----- -0.671 -0.092 ----- RESID 297 (Q): 1.001 -0.045 ----- 1.207 1.410 ----- RESID 298 (N): ----- 0.097 ----- -1.542 ----- ----- RESID 299 (P): ----- ----- ----- -1.010 -0.357 ----- RESID 300 (D): 0.518 ----- ----- 0.996 -2.086 ----- RESID 301 (E): 4.030 ----- ----- 0.310 -0.360 ----- DATA CS_STAT_INFO N RMS: 3.619 ppm Count: 232 Average Difference: 0.200 +/- 3.621 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 182 Average Difference: -0.003 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.945 ppm Count: 268 Average Difference: 0.199 +/- 1.939 ppm DATA CS_STAT_INFO CB RMS: 1.879 ppm Count: 242 Average Difference: -0.261 +/- 1.865 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.521 4.521 4.933 -0.412 RESID 2 (S): CA 58.326 58.326 58.151 0.175 RESID 2 (S): CB 64.062 64.062 63.928 0.133 RESID 3 (S): HA 4.465 4.465 4.484 -0.019 RESID 3 (S): CA 58.374 58.374 59.437 -1.063 RESID 3 (S): CB 63.920 63.920 64.508 -0.588 RESID 4 (A): N 124.841 124.841 119.724 5.117 RESID 4 (A): HA 4.547 4.547 4.579 -0.032 RESID 4 (A): CA 52.737 52.737 52.323 0.414 RESID 4 (A): CB 19.741 19.741 21.399 -1.658 RESID 5 (R): N 120.288 120.288 120.050 0.238 RESID 5 (R): HA 4.524 4.524 4.087 0.437 RESID 5 (R): CA 56.082 56.082 56.231 -0.149 RESID 5 (R): CB 30.695 30.695 32.870 -2.175 RESID 6 (F): N 115.382 115.382 118.872 -3.490 RESID 6 (F): HA 4.786 4.786 4.179 0.607 RESID 6 (F): CA 56.640 56.640 59.371 -2.731 RESID 6 (F): CB 39.544 39.544 37.057 2.487 RESID 7 (D): N 121.822 121.822 122.905 -1.083 RESID 7 (D): HA 4.846 4.846 4.836 0.010 RESID 7 (D): CA 52.327 52.327 53.818 -1.491 RESID 7 (D): CB 41.298 41.298 42.109 -0.811 RESID 8 (S): HA 3.950 3.950 4.450 -0.500 RESID 8 (S): CA 61.937 61.937 59.953 1.984 RESID 9 (S): N 114.614 114.614 116.476 -1.862 RESID 9 (S): HA 4.529 4.529 4.673 -0.144 RESID 9 (S): CA 59.851 59.851 59.414 0.437 RESID 9 (S): CB 64.246 64.246 64.448 -0.202 RESID 10 (D): N 121.795 121.795 123.960 -2.165 RESID 10 (D): HA 4.730 4.730 4.616 0.114 RESID 10 (D): CA 52.432 52.432 54.163 -1.731 RESID 10 (D): CB 39.607 39.607 40.868 -1.261 RESID 11 (R): N 125.283 125.283 125.886 -0.603 RESID 11 (R): CA 57.384 57.384 58.718 -1.334 RESID 11 (R): CB 29.555 29.555 29.997 -0.442 RESID 12 (S): N 112.165 112.165 113.271 -1.106 RESID 12 (S): HA 4.695 4.695 4.139 0.556 RESID 12 (S): CA 60.785 60.785 60.671 0.114 RESID 12 (S): CB 62.889 62.889 62.970 -0.081 RESID 13 (A): N 122.212 122.212 123.141 -0.929 RESID 13 (A): HA 4.216 4.216 4.446 -0.230 RESID 13 (A): CA 53.562 53.562 53.667 -0.105 RESID 13 (A): CB 19.424 19.424 19.509 -0.085 RESID 14 (W): N 107.511 107.511 112.096 -4.585 RESID 14 (W): HA 4.785 4.785 4.644 0.141 RESID 14 (W): CA 55.212 55.212 55.355 -0.142 RESID 14 (W): CB 32.776 32.776 31.216 1.560 RESID 15 (Y): N 122.295 122.295 123.820 -1.525 RESID 15 (Y): HA 5.436 5.436 4.692 0.744 RESID 15 (Y): CA 56.609 56.609 58.343 -1.734 RESID 15 (Y): CB 36.940 36.940 37.566 -0.627 RESID 16 (M): N 125.885 125.885 126.967 -1.082 RESID 16 (M): HA 4.462 4.462 4.414 0.048 RESID 16 (M): CA 53.449 53.449 53.029 0.420 RESID 16 (M): CB 41.114 41.114 33.586 7.528 RESID 17 (G): N 105.263 105.263 107.648 -2.385 RESID 17 (G): CA 45.803 45.803 45.226 0.577 RESID 18 (P): HA 4.675 4.675 4.514 0.161 RESID 18 (P): CA 63.647 63.647 63.182 0.465 RESID 18 (P): CB 29.276 29.276 31.131 -1.855 RESID 19 (V): N 125.399 125.399 123.414 1.985 RESID 19 (V): HA 4.011 4.011 4.230 -0.219 RESID 19 (V): CA 62.355 62.355 61.418 0.937 RESID 19 (V): CB 33.468 33.468 34.029 -0.561 RESID 20 (S): N 123.696 123.696 110.629 13.067 RESID 20 (S): HA 4.453 4.453 4.176 0.277 RESID 20 (S): CA 57.631 57.631 58.581 -0.951 RESID 20 (S): CB 65.951 65.951 63.570 2.381 RESID 21 (R): N 122.653 122.653 122.142 0.511 RESID 21 (R): CA 60.111 60.111 60.452 -0.341 RESID 21 (R): CB 30.334 30.334 29.969 0.365 RESID 22 (Q): N 116.833 116.833 118.204 -1.371 RESID 22 (Q): HA 4.008 4.008 4.096 -0.088 RESID 22 (Q): CA 59.095 59.095 58.406 0.689 RESID 22 (Q): CB 29.249 29.249 27.626 1.623 RESID 23 (E): N 122.053 122.053 119.338 2.715 RESID 23 (E): HA 4.037 4.037 4.329 -0.292 RESID 23 (E): CA 59.081 59.081 57.587 1.494 RESID 23 (E): CB 31.896 31.896 30.388 1.508 RESID 24 (A): N 121.674 121.674 122.601 -0.927 RESID 24 (A): HA 3.762 3.762 3.982 -0.221 RESID 24 (A): CA 55.480 55.480 55.398 0.082 RESID 24 (A): CB 18.163 18.163 18.370 -0.207 RESID 25 (Q): N 116.182 116.182 115.752 0.430 RESID 25 (Q): HA 3.950 3.950 4.147 -0.197 RESID 25 (Q): CA 59.651 59.651 58.239 1.412 RESID 25 (Q): CB 29.308 29.308 29.063 0.245 RESID 26 (T): N 115.450 115.450 113.273 2.177 RESID 26 (T): HA 3.920 3.920 4.147 -0.227 RESID 26 (T): CA 66.335 66.335 64.537 1.798 RESID 26 (T): CB 68.876 68.876 68.614 0.262 RESID 27 (R): N 119.096 119.096 120.301 -1.205 RESID 27 (R): HA 4.047 4.047 4.091 -0.044 RESID 27 (R): CA 58.528 58.528 57.971 0.557 RESID 27 (R): CB 30.184 30.184 30.188 -0.003 RESID 28 (L): N 114.483 114.483 116.747 -2.264 RESID 28 (L): HA 4.325 4.325 4.480 -0.155 RESID 28 (L): CA 55.143 55.143 53.466 1.677 RESID 28 (L): CB 44.902 44.902 41.713 3.189 RESID 29 (Q): N 121.312 121.312 121.639 -0.327 RESID 29 (Q): HA 3.856 3.856 4.164 -0.308 RESID 29 (Q): CA 57.691 57.691 56.244 1.447 RESID 29 (Q): CB 27.293 27.293 27.055 0.238 RESID 30 (G): N 116.629 116.629 112.767 3.862 RESID 30 (G): CA 45.491 45.491 46.155 -0.664 RESID 31 (Q): N 117.931 117.931 118.073 -0.142 RESID 31 (Q): HA 4.329 4.329 3.989 0.340 RESID 31 (Q): CA 53.910 53.910 57.864 -3.954 RESID 31 (Q): CB 29.574 29.574 28.817 0.757 RESID 32 (R): N 124.158 124.158 115.022 9.136 RESID 32 (R): HA 3.940 3.940 4.271 -0.331 RESID 32 (R): CA 56.770 56.770 56.244 0.526 RESID 32 (R): CB 30.074 30.074 32.316 -2.242 RESID 33 (H): N 122.068 122.068 116.237 5.831 RESID 33 (H): HA 4.627 4.627 4.403 0.224 RESID 33 (H): CA 55.858 55.858 56.406 -0.548 RESID 33 (H): CB 28.648 28.648 28.881 -0.233 RESID 34 (G): N 109.357 109.357 106.353 3.004 RESID 34 (G): CA 45.967 45.967 45.301 0.666 RESID 35 (M): N 125.156 125.156 120.774 4.382 RESID 35 (M): HA 5.750 5.750 5.747 0.003 RESID 35 (M): CA 55.762 55.762 55.657 0.105 RESID 35 (M): CB 32.706 32.706 34.735 -2.029 RESID 36 (F): N 123.311 123.311 115.908 7.403 RESID 36 (F): HA 5.985 5.985 5.813 0.172 RESID 36 (F): CA 55.755 55.755 55.201 0.554 RESID 36 (F): CB 45.197 45.197 42.755 2.442 RESID 37 (L): N 114.733 114.733 116.644 -1.911 RESID 37 (L): HA 4.489 4.489 5.137 -0.648 RESID 37 (L): CA 55.382 55.382 54.542 0.840 RESID 37 (L): CB 44.791 44.791 45.501 -0.710 RESID 38 (V): N 121.122 121.122 123.108 -1.986 RESID 38 (V): HA 5.504 5.504 4.988 0.516 RESID 38 (V): CA 61.316 61.316 61.650 -0.334 RESID 38 (V): CB 33.302 33.302 32.876 0.426 RESID 39 (R): N 123.982 123.982 127.143 -3.161 RESID 39 (R): HA 5.444 5.444 4.786 0.658 RESID 39 (R): CA 52.558 52.558 52.462 0.096 RESID 39 (R): CB 34.980 34.980 32.076 2.904 RESID 40 (D): N 122.330 122.330 121.372 0.958 RESID 40 (D): HA 4.785 4.785 5.029 -0.244 RESID 40 (D): CA 55.334 55.334 56.077 -0.743 RESID 40 (D): CB 40.650 40.650 41.239 -0.589 RESID 41 (S): N 114.352 114.352 119.933 -5.581 RESID 41 (S): HA 4.506 4.506 4.647 -0.141 RESID 41 (S): CA 57.525 57.525 58.098 -0.573 RESID 41 (S): CB 63.706 63.706 63.901 -0.195 RESID 42 (S): N 126.932 126.932 118.499 8.433 RESID 42 (S): HA 4.410 4.410 4.697 -0.287 RESID 42 (S): CA 60.362 60.362 58.934 1.428 RESID 42 (S): CB 63.707 63.707 63.085 0.622 RESID 43 (T): HA 4.097 4.097 4.406 -0.309 RESID 43 (T): CA 64.722 64.722 63.273 1.449 RESID 43 (T): CB 69.439 69.439 69.683 -0.244 RESID 44 (C): HA 5.100 5.100 4.816 0.284 RESID 44 (C): CA 51.779 51.779 55.842 -4.063 RESID 44 (C): CB 41.314 41.314 30.892 10.422 RESID 45 (P): HA 4.278 4.278 4.299 -0.021 RESID 45 (P): CA 64.151 64.151 64.053 0.098 RESID 45 (P): CB 31.596 31.596 31.941 -0.345 RESID 46 (G): N 114.458 114.458 108.302 6.156 RESID 46 (G): CA 45.225 45.225 44.387 0.838 RESID 47 (D): N 121.015 121.015 122.075 -1.060 RESID 47 (D): HA 5.235 5.235 5.067 0.168 RESID 47 (D): CA 53.591 53.591 53.546 0.045 RESID 47 (D): CB 41.707 41.707 44.071 -2.364 RESID 48 (Y): N 118.644 118.644 119.603 -0.959 RESID 48 (Y): HA 5.431 5.431 5.366 0.065 RESID 48 (Y): CA 56.891 56.891 55.571 1.320 RESID 48 (Y): CB 43.274 43.274 42.999 0.275 RESID 49 (V): N 118.255 118.255 119.451 -1.196 RESID 49 (V): HA 4.800 4.800 4.630 0.170 RESID 49 (V): CA 61.439 61.439 62.390 -0.951 RESID 49 (V): CB 35.388 35.388 34.447 0.941 RESID 50 (L): N 129.274 129.274 130.983 -1.709 RESID 50 (L): HA 5.033 5.033 5.077 -0.044 RESID 50 (L): CA 53.352 53.352 53.852 -0.500 RESID 50 (L): CB 44.062 44.062 42.471 1.591 RESID 51 (S): N 126.789 126.789 124.335 2.454 RESID 51 (S): HA 5.731 5.731 4.951 0.780 RESID 51 (S): CA 58.834 58.834 57.394 1.440 RESID 51 (S): CB 64.977 64.977 63.803 1.173 RESID 52 (V): N 121.777 121.777 125.858 -4.081 RESID 52 (V): HA 5.066 5.066 4.784 0.282 RESID 52 (V): CA 59.535 59.535 60.584 -1.048 RESID 52 (V): CB 36.834 36.834 35.155 1.679 RESID 53 (S): N 120.543 120.543 122.514 -1.971 RESID 53 (S): HA 4.811 4.811 4.808 0.003 RESID 53 (S): CA 57.496 57.496 56.753 0.743 RESID 53 (S): CB 62.623 62.623 64.527 -1.904 RESID 54 (E): N 132.514 132.514 126.230 6.284 RESID 54 (E): HA 4.250 4.250 4.338 -0.088 RESID 54 (E): CA 56.999 56.999 55.590 1.409 RESID 54 (E): CB 32.556 32.556 33.540 -0.984 RESID 55 (N): N 126.517 126.517 117.182 9.335 RESID 55 (N): HA 4.220 4.220 4.182 0.038 RESID 55 (N): CA 54.770 54.770 54.161 0.609 RESID 55 (N): CB 37.314 37.314 37.927 -0.613 RESID 56 (S): N 111.183 111.183 111.644 -0.461 RESID 56 (S): HA 4.334 4.334 4.060 0.274 RESID 56 (S): CA 59.966 59.966 59.473 0.493 RESID 56 (S): CB 62.242 62.242 62.545 -0.303 RESID 57 (R): N 121.764 121.764 119.631 2.133 RESID 57 (R): HA 5.167 5.167 4.406 0.761 RESID 57 (R): CA 54.550 54.550 55.831 -1.281 RESID 57 (R): CB 31.886 31.886 31.553 0.333 RESID 58 (V): N 121.800 121.800 121.411 0.389 RESID 58 (V): HA 4.768 4.768 4.250 0.518 RESID 58 (V): CA 61.818 61.818 62.049 -0.231 RESID 58 (V): CB 34.135 34.135 30.611 3.524 RESID 59 (S): N 124.047 124.047 122.915 1.132 RESID 59 (S): HA 4.462 4.462 4.364 0.098 RESID 59 (S): CA 56.629 56.629 57.552 -0.923 RESID 59 (S): CB 66.218 66.218 63.592 2.626 RESID 60 (H): N 121.224 121.224 125.545 -4.321 RESID 60 (H): HA 4.885 4.885 4.628 0.257 RESID 60 (H): CA 54.900 54.900 55.120 -0.220 RESID 60 (H): CB 32.331 32.331 29.232 3.099 RESID 61 (Y): N 124.554 124.554 123.898 0.656 RESID 61 (Y): HA 4.655 4.655 4.779 -0.124 RESID 61 (Y): CA 57.409 57.409 56.552 0.857 RESID 61 (Y): CB 39.785 39.785 38.123 1.662 RESID 62 (I): N 126.012 126.012 124.293 1.719 RESID 62 (I): HA 4.298 4.298 4.488 -0.190 RESID 62 (I): CA 61.908 61.908 62.096 -0.188 RESID 62 (I): CB 38.321 38.321 39.270 -0.950 RESID 63 (I): N 128.058 128.058 127.704 0.354 RESID 63 (I): HA 4.788 4.788 4.784 0.004 RESID 63 (I): CA 59.629 59.629 60.142 -0.513 RESID 63 (I): CB 39.747 39.747 40.386 -0.639 RESID 64 (N): N 123.459 123.459 126.987 -3.528 RESID 64 (N): HA 4.857 4.857 5.232 -0.375 RESID 64 (N): CA 53.736 53.736 52.972 0.764 RESID 64 (N): CB 41.531 41.531 40.025 1.506 RESID 65 (S): N 121.157 121.157 119.461 1.696 RESID 65 (S): HA 4.548 4.548 4.384 0.164 RESID 65 (S): CA 58.306 58.306 58.512 -0.206 RESID 65 (S): CB 62.878 62.878 63.062 -0.184 RESID 66 (L): N 127.550 127.550 128.358 -0.808 RESID 66 (L): HA 4.605 4.605 4.552 0.053 RESID 66 (L): CA 52.888 52.888 51.842 1.046 RESID 66 (L): CB 41.799 41.799 41.690 0.109 RESID 68 (N): HA 4.386 4.386 4.676 -0.290 RESID 68 (N): CA 53.365 53.365 52.774 0.591 RESID 68 (N): CB 36.778 36.778 38.179 -1.401 RESID 69 (R): N 111.626 111.626 113.964 -2.338 RESID 69 (R): HA 3.876 3.876 3.813 0.063 RESID 69 (R): CA 57.393 57.393 57.153 0.240 RESID 69 (R): CB 26.665 26.665 27.091 -0.426 RESID 70 (R): N 115.924 115.924 115.708 0.216 RESID 70 (R): HA 4.556 4.556 4.687 -0.131 RESID 70 (R): CA 55.509 55.509 54.433 1.076 RESID 70 (R): CB 31.771 31.771 33.611 -1.839 RESID 71 (F): N 116.464 116.464 118.723 -2.259 RESID 71 (F): HA 5.322 5.322 5.632 -0.310 RESID 71 (F): CA 57.528 57.528 56.608 0.920 RESID 71 (F): CB 44.115 44.115 42.473 1.642 RESID 72 (K): N 123.628 123.628 126.652 -3.024 RESID 72 (K): HA 5.483 5.483 5.054 0.429 RESID 72 (K): CA 54.855 54.855 55.133 -0.278 RESID 72 (K): CB 37.710 37.710 34.548 3.162 RESID 73 (I): N 125.100 125.100 129.719 -4.619 RESID 73 (I): HA 4.955 4.955 4.863 0.092 RESID 73 (I): CA 58.935 58.935 59.858 -0.923 RESID 73 (I): CB 40.965 40.965 38.264 2.701 RESID 74 (G): N 117.261 117.261 117.591 -0.330 RESID 74 (G): CA 47.401 47.401 45.221 2.179 RESID 75 (D): N 125.377 125.377 121.725 3.652 RESID 75 (D): HA 4.713 4.713 4.079 0.634 RESID 75 (D): CA 53.815 53.815 57.052 -3.237 RESID 75 (D): CB 41.288 41.288 40.057 1.231 RESID 76 (Q): N 120.368 120.368 121.830 -1.462 RESID 76 (Q): CA 54.254 54.254 56.516 -2.262 RESID 76 (Q): CB 31.248 31.248 28.723 2.525 RESID 77 (E): N 120.435 120.435 124.137 -3.702 RESID 77 (E): CA 54.203 54.203 55.594 -1.391 RESID 77 (E): CB 33.141 33.141 31.040 2.101 RESID 78 (F): N 118.302 118.302 123.966 -5.664 RESID 78 (F): HA 4.652 4.652 4.761 -0.109 RESID 78 (F): CA 57.160 57.160 56.201 0.959 RESID 78 (F): CB 45.405 45.405 41.627 3.778 RESID 79 (D): N 119.738 119.738 118.873 0.865 RESID 79 (D): HA 4.462 4.462 4.458 0.004 RESID 79 (D): CA 56.629 56.629 55.627 1.002 RESID 79 (D): CB 41.697 41.697 40.757 0.940 RESID 80 (H): N 108.093 108.093 110.548 -2.455 RESID 80 (H): HA 5.022 5.022 5.006 0.016 RESID 80 (H): CA 54.223 54.223 55.025 -0.802 RESID 80 (H): CB 32.205 32.205 30.449 1.756 RESID 81 (L): N 120.710 120.710 120.631 0.079 RESID 81 (L): HA 3.804 3.804 4.081 -0.277 RESID 81 (L): CA 58.709 58.709 59.895 -1.186 RESID 81 (L): CB 39.646 39.646 40.258 -0.612 RESID 82 (P): HA 4.020 4.020 4.183 -0.163 RESID 82 (P): CA 67.025 67.025 64.778 2.247 RESID 82 (P): CB 30.962 30.962 30.871 0.091 RESID 83 (A): N 124.281 124.281 118.873 5.408 RESID 83 (A): HA 4.019 4.019 4.132 -0.113 RESID 83 (A): CA 54.985 54.985 54.057 0.928 RESID 83 (A): CB 18.536 18.536 19.123 -0.587 RESID 84 (L): N 123.070 123.070 116.762 6.308 RESID 84 (L): HA 1.917 1.917 2.675 -0.758 RESID 84 (L): CA 58.261 58.261 57.053 1.208 RESID 84 (L): CB 42.544 42.544 40.960 1.584 RESID 85 (L): N 117.940 117.940 118.910 -0.970 RESID 85 (L): HA 3.463 3.463 3.884 -0.421 RESID 85 (L): CA 57.522 57.522 57.327 0.195 RESID 85 (L): CB 41.242 41.242 41.113 0.129 RESID 86 (E): N 115.782 115.782 117.161 -1.379 RESID 86 (E): HA 3.540 3.540 4.049 -0.509 RESID 86 (E): CA 58.943 58.943 57.886 1.057 RESID 86 (E): CB 29.561 29.561 29.414 0.147 RESID 87 (F): N 120.966 120.966 119.138 1.828 RESID 87 (F): HA 4.122 4.122 4.342 -0.220 RESID 87 (F): CA 62.090 62.090 59.678 2.412 RESID 87 (F): CB 39.310 39.310 40.014 -0.704 RESID 88 (Y): N 116.579 116.579 118.572 -1.993 RESID 88 (Y): HA 4.933 4.933 4.185 0.748 RESID 88 (Y): CA 61.333 61.333 58.623 2.710 RESID 88 (Y): CB 36.539 36.539 37.157 -0.618 RESID 89 (K): N 117.844 117.844 120.480 -2.636 RESID 89 (K): HA 4.466 4.466 4.019 0.447 RESID 89 (K): CA 59.486 59.486 58.921 0.565 RESID 89 (K): CB 34.523 34.523 32.268 2.255 RESID 90 (I): N 110.972 110.972 110.119 0.853 RESID 90 (I): HA 4.181 4.181 4.109 0.072 RESID 90 (I): CA 60.516 60.516 61.281 -0.765 RESID 90 (I): CB 39.979 39.979 38.730 1.249 RESID 91 (H): N 118.555 118.555 120.658 -2.103 RESID 91 (H): HA 4.357 4.357 4.192 0.165 RESID 91 (H): CA 55.066 55.066 57.544 -2.478 RESID 91 (H): CB 29.756 29.756 30.730 -0.974 RESID 92 (Y): N 118.135 118.135 115.774 2.361 RESID 92 (Y): HA 4.131 4.131 4.205 -0.074 RESID 92 (Y): CA 58.627 58.627 58.344 0.283 RESID 92 (Y): CB 39.481 39.481 35.998 3.483 RESID 93 (L): N 123.572 123.572 122.798 0.774 RESID 93 (L): HA 4.104 4.104 4.383 -0.279 RESID 93 (L): CA 56.381 56.381 56.345 0.036 RESID 93 (L): CB 38.896 38.896 42.560 -3.664 RESID 94 (D): N 118.194 118.194 115.956 2.238 RESID 94 (D): HA 4.940 4.940 4.697 0.243 RESID 94 (D): CA 56.235 56.235 54.180 2.055 RESID 94 (D): CB 42.078 42.078 39.624 2.454 RESID 95 (T): N 104.844 104.844 117.474 -12.630 RESID 95 (T): HA 4.318 4.318 3.970 0.348 RESID 95 (T): CA 60.756 60.756 65.344 -4.588 RESID 95 (T): CB 71.058 71.058 68.282 2.776 RESID 96 (T): N 116.785 116.785 117.081 -0.296 RESID 96 (T): HA 5.129 5.129 4.658 0.471 RESID 96 (T): CA 60.762 60.762 61.319 -0.557 RESID 96 (T): CB 71.425 71.425 70.961 0.464 RESID 97 (T): N 114.324 114.324 114.861 -0.537 RESID 97 (T): CA 60.383 60.383 60.670 -0.287 RESID 97 (T): CB 70.415 70.415 69.703 0.713 RESID 98 (L): N 116.669 116.669 122.426 -5.757 RESID 98 (L): HA 4.250 4.250 4.203 0.047 RESID 98 (L): CA 54.914 54.914 55.049 -0.135 RESID 98 (L): CB 41.172 41.172 40.167 1.005 RESID 99 (I): N 122.921 122.921 121.309 1.612 RESID 99 (I): HA 4.415 4.415 4.170 0.245 RESID 99 (I): CA 62.183 62.183 62.158 0.025 RESID 99 (I): CB 40.252 40.252 38.541 1.711 RESID 100 (E): N 114.120 114.120 113.327 0.793 RESID 100 (E): CA 52.910 52.910 53.837 -0.927 RESID 100 (E): CB 31.155 31.155 30.739 0.416 RESID 101 (P): HA 4.952 4.952 3.815 1.137 RESID 101 (P): CA 53.312 53.312 61.767 -8.455 RESID 101 (P): CB 31.598 31.598 32.100 -0.502 RESID 102 (A): N 125.844 125.844 123.711 2.133 RESID 102 (A): HA 4.516 4.516 4.264 0.252 RESID 102 (A): CA 49.852 49.852 50.068 -0.216 RESID 102 (A): CB 17.829 17.829 18.452 -0.623 RESID 103 (P): HA 4.283 4.283 4.316 -0.033 RESID 103 (P): CA 62.435 62.435 63.123 -0.688 RESID 103 (P): CB 32.145 32.145 32.326 -0.181 RESID 104 (R): HA 4.004 4.004 4.073 -0.069 RESID 104 (R): CA 56.660 56.660 58.682 -2.022 RESID 106 (P): CA 57.867 57.867 62.597 -4.730 RESID 106 (P): CB 31.942 31.942 31.149 0.793 RESID 107 (S): N 121.197 121.197 121.823 -0.626 RESID 107 (S): CA 61.772 61.772 57.007 4.765 RESID 107 (S): CB 63.234 63.234 63.759 -0.525 RESID 109 (P): CA 62.638 62.638 63.043 -0.405 RESID 109 (P): CB 30.970 30.970 31.247 -0.277 RESID 110 (M): N 120.729 120.729 122.048 -1.319 RESID 110 (M): CA 55.310 55.310 55.968 -0.658 RESID 110 (M): CB 32.202 32.202 32.501 -0.299 RESID 111 (G): N 110.164 110.164 110.938 -0.774 RESID 111 (G): CA 44.951 44.951 44.987 -0.036 RESID 112 (S): N 116.751 116.751 114.346 2.405 RESID 112 (S): CA 55.948 55.948 58.302 -2.354 RESID 112 (S): CB 62.745 62.745 64.151 -1.406 RESID 114 (S): N 119.093 119.093 118.121 0.972 RESID 114 (S): CA 58.005 58.005 58.173 -0.168 RESID 114 (S): CB 63.169 63.169 63.078 0.091 RESID 115 (A): N 126.823 126.823 127.107 -0.284 RESID 115 (A): CA 51.561 51.561 52.659 -1.098 RESID 115 (A): CB 17.714 17.714 18.799 -1.085 RESID 120 (T): N 113.858 113.858 111.814 2.044 RESID 120 (T): CA 61.215 61.215 61.737 -0.522 RESID 120 (T): CB 69.508 69.508 69.247 0.261 RESID 121 (A): N 125.807 125.807 127.418 -1.611 RESID 121 (A): CA 52.281 52.281 51.336 0.945 RESID 121 (A): CB 18.623 18.623 21.006 -2.383 RESID 123 (D): N 120.411 120.411 125.271 -4.860 RESID 123 (D): CA 54.167 54.167 55.122 -0.955 RESID 123 (D): CB 40.695 40.695 40.817 -0.122 RESID 124 (N): N 118.149 118.149 118.680 -0.531 RESID 124 (N): CA 52.771 52.771 51.957 0.814 RESID 124 (N): CB 38.304 38.304 41.937 -3.633 RESID 125 (L): N 121.358 121.358 118.950 2.408 RESID 125 (L): CA 54.428 54.428 55.558 -1.130 RESID 125 (L): CB 41.350 41.350 40.916 0.434 RESID 126 (E): N 122.408 122.408 119.516 2.892 RESID 126 (E): CA 54.855 54.855 56.542 -1.687 RESID 126 (E): CB 30.472 30.472 30.040 0.432 RESID 127 (Y): N 122.790 122.790 121.515 1.275 RESID 127 (Y): CA 56.528 56.528 57.280 -0.752 RESID 127 (Y): CB 40.982 40.982 38.727 2.255 RESID 128 (V): N 112.454 112.454 124.182 -11.728 RESID 128 (V): CA 57.940 57.940 60.714 -2.774 RESID 128 (V): CB 34.935 34.935 34.970 -0.035 RESID 129 (R): N 120.378 120.378 125.518 -5.140 RESID 129 (R): CA 52.534 52.534 54.125 -1.591 RESID 129 (R): CB 32.942 32.942 33.449 -0.507 RESID 130 (T): N 116.642 116.642 112.435 4.207 RESID 130 (T): CA 60.618 60.618 60.365 0.253 RESID 130 (T): CB 69.170 69.170 70.939 -1.769 RESID 131 (L): N 122.909 122.909 123.609 -0.700 RESID 131 (L): CA 55.122 55.122 55.963 -0.841 RESID 131 (L): CB 43.108 43.108 42.660 0.448 RESID 132 (Y): N 112.904 112.904 118.711 -5.807 RESID 132 (Y): CA 54.230 54.230 59.791 -5.561 RESID 132 (Y): CB 42.672 42.672 39.480 3.192 RESID 133 (D): N 118.068 118.068 119.695 -1.627 RESID 133 (D): CA 54.351 54.351 55.412 -1.061 RESID 133 (D): CB 41.241 41.241 39.822 1.419 RESID 134 (F): N 121.035 121.035 124.321 -3.286 RESID 134 (F): CA 52.552 52.552 55.324 -2.772 RESID 134 (F): CB 41.217 41.217 42.556 -1.339 RESID 137 (N): N 119.181 119.181 116.750 2.431 RESID 137 (N): CA 44.670 44.670 53.898 -9.228 RESID 138 (D): N 120.719 120.719 119.796 0.923 RESID 138 (D): CA 52.992 52.992 53.286 -0.294 RESID 139 (A): N 124.259 124.259 121.024 3.235 RESID 139 (A): CA 54.513 54.513 53.449 1.064 RESID 139 (A): CB 18.045 18.045 19.535 -1.490 RESID 140 (E): N 115.408 115.408 115.727 -0.319 RESID 140 (E): CA 56.181 56.181 55.921 0.260 RESID 140 (E): CB 28.619 28.619 30.771 -2.152 RESID 141 (D): N 121.886 121.886 119.957 1.929 RESID 141 (D): CA 54.736 54.736 53.767 0.969 RESID 141 (D): CB 41.305 41.305 43.036 -1.731 RESID 142 (L): N 127.676 127.676 126.720 0.956 RESID 142 (L): CA 50.955 50.955 52.550 -1.595 RESID 142 (L): CB 42.343 42.343 43.773 -1.430 RESID 144 (F): N 114.466 114.466 120.880 -6.414 RESID 144 (F): CA 55.543 55.543 55.314 0.229 RESID 144 (F): CB 40.581 40.581 40.603 -0.022 RESID 145 (K): N 121.343 121.343 118.159 3.184 RESID 145 (K): CA 53.043 53.043 53.803 -0.760 RESID 145 (K): CB 33.804 33.804 36.073 -2.269 RESID 146 (K): N 123.398 123.398 122.011 1.387 RESID 146 (K): CA 57.883 57.883 56.033 1.850 RESID 146 (K): CB 32.008 32.008 29.806 2.202 RESID 148 (E): N 121.385 121.385 120.227 1.158 RESID 148 (E): CA 56.867 56.867 54.765 2.102 RESID 148 (E): CB 31.649 31.649 31.842 -0.193 RESID 149 (I): N 120.191 120.191 124.285 -4.094 RESID 149 (I): CA 58.621 58.621 60.693 -2.072 RESID 149 (I): CB 36.952 36.952 38.450 -1.498 RESID 150 (L): N 126.835 126.835 125.422 1.413 RESID 150 (L): CA 51.967 51.967 52.779 -0.812 RESID 150 (L): CB 44.182 44.182 45.379 -1.197 RESID 152 (I): N 125.048 125.048 128.541 -3.493 RESID 152 (I): CA 58.331 58.331 59.939 -1.608 RESID 152 (I): CB 34.093 34.093 35.415 -1.322 RESID 154 (E): N 117.382 117.382 119.157 -1.775 RESID 154 (E): CA 55.289 55.289 54.887 0.402 RESID 154 (E): CB 32.842 32.842 32.255 0.587 RESID 155 (K): N 121.274 121.274 124.001 -2.727 RESID 155 (K): CA 53.022 53.022 52.618 0.404 RESID 155 (K): CB 32.663 32.663 33.201 -0.538 RESID 157 (E): CA 53.785 53.785 54.840 -1.055 RESID 157 (E): CB 32.685 32.685 31.734 0.951 RESID 158 (E): N 117.530 117.530 118.724 -1.194 RESID 158 (E): CA 59.044 59.044 58.523 0.521 RESID 158 (E): CB 29.706 29.706 29.895 -0.189 RESID 159 (Q): N 110.990 110.990 117.913 -6.923 RESID 159 (Q): CA 54.942 54.942 57.316 -2.373 RESID 159 (Q): CB 28.572 28.572 29.626 -1.054 RESID 160 (W): N 120.001 120.001 118.430 1.571 RESID 160 (W): CA 56.175 56.175 56.318 -0.143 RESID 160 (W): CB 31.796 31.796 32.262 -0.466 RESID 161 (W): N 120.704 120.704 121.460 -0.756 RESID 161 (W): CA 51.889 51.889 54.664 -2.775 RESID 161 (W): CB 32.772 32.772 32.611 0.161 RESID 162 (S): N 115.780 115.780 119.210 -3.430 RESID 162 (S): CA 57.011 57.011 57.579 -0.568 RESID 162 (S): CB 63.948 63.948 62.727 1.221 RESID 163 (A): N 130.675 130.675 128.234 2.441 RESID 163 (A): CA 50.029 50.029 50.397 -0.368 RESID 163 (A): CB 25.500 25.500 21.791 3.709 RESID 164 (R): N 117.594 117.594 117.787 -0.193 RESID 164 (R): CA 52.975 52.975 53.903 -0.928 RESID 164 (R): CB 34.260 34.260 32.248 2.012 RESID 165 (N): N 123.886 123.886 122.059 1.827 RESID 165 (N): CA 50.332 50.332 52.286 -1.954 RESID 165 (N): CB 39.487 39.487 40.162 -0.675 RESID 166 (K): N 118.469 118.469 120.595 -2.126 RESID 166 (K): CA 58.430 58.430 58.710 -0.280 RESID 166 (K): CB 30.918 30.918 32.098 -1.180 RESID 167 (D): N 118.177 118.177 115.978 2.199 RESID 167 (D): CA 54.212 54.212 55.725 -1.513 RESID 167 (D): CB 41.178 41.178 41.189 -0.011 RESID 168 (G): N 107.922 107.922 105.816 2.106 RESID 168 (G): CA 44.783 44.783 44.868 -0.085 RESID 169 (R): N 124.284 124.284 120.608 3.676 RESID 169 (R): CA 56.106 56.106 56.448 -0.342 RESID 169 (R): CB 29.648 29.648 31.315 -1.667 RESID 171 (G): N 112.491 112.491 113.647 -1.156 RESID 171 (G): CA 45.361 45.361 44.340 1.021 RESID 172 (M): N 117.288 117.288 120.148 -2.860 RESID 172 (M): CA 53.536 53.536 54.353 -0.818 RESID 172 (M): CB 30.838 30.838 33.233 -2.395 RESID 173 (I): N 113.348 113.348 119.888 -6.540 RESID 173 (I): CA 56.284 56.284 57.681 -1.397 RESID 173 (I): CB 40.870 40.870 40.782 0.088 RESID 174 (P): CA 66.290 66.290 60.991 5.299 RESID 174 (P): CB 28.993 28.993 30.833 -1.840 RESID 175 (V): N 127.997 127.997 123.929 4.068 RESID 175 (V): CA 59.356 59.356 66.929 -7.573 RESID 177 (Y): N 115.832 115.832 116.218 -0.386 RESID 177 (Y): CA 56.756 56.756 56.415 0.341 RESID 177 (Y): CB 37.507 37.507 39.070 -1.563 RESID 178 (V): N 111.416 111.416 113.207 -1.791 RESID 178 (V): CA 58.307 58.307 59.493 -1.186 RESID 178 (V): CB 34.602 34.602 34.321 0.281 RESID 179 (E): N 118.608 118.608 120.502 -1.894 RESID 179 (E): CA 53.114 53.114 55.673 -2.559 RESID 179 (E): CB 32.712 32.712 31.071 1.641 RESID 180 (K): N 124.230 124.230 118.965 5.265 RESID 180 (K): CA 57.318 57.318 55.604 1.714 RESID 180 (K): CB 31.675 31.675 32.531 -0.856 RESID 181 (L): N 125.291 125.291 121.659 3.632 RESID 181 (L): CA 54.470 54.470 55.256 -0.786 RESID 181 (L): CB 41.625 41.625 42.467 -0.842 RESID 182 (V): N 123.378 123.378 117.830 5.548 RESID 182 (V): CA 61.613 61.613 62.913 -1.300 RESID 182 (V): CB 32.085 32.085 31.932 0.153 RESID 183 (R): N 125.862 125.862 119.820 6.042 RESID 183 (R): CA 57.801 57.801 56.294 1.507 RESID 183 (R): CB 30.091 30.091 28.506 1.585 RESID 185 (S): N 116.511 116.511 112.968 3.543 RESID 185 (S): CA 58.428 58.428 58.781 -0.352 RESID 185 (S): CB 69.737 69.737 62.748 6.989 RESID 190 (H): CA 54.229 54.229 55.562 -1.333 RESID 190 (H): CB 35.112 35.112 29.819 5.293 RESID 191 (G): N 109.535 109.535 108.816 0.719 RESID 191 (G): CA 45.227 45.227 44.517 0.710 RESID 192 (N): N 118.891 118.891 118.213 0.678 RESID 192 (N): HA 4.312 4.312 4.856 -0.544 RESID 192 (N): CA 57.787 57.787 52.434 5.353 RESID 193 (R): N 120.781 120.781 122.721 -1.940 RESID 197 (S): HA 4.382 4.382 4.459 -0.077 RESID 197 (S): CA 58.661 58.661 58.652 0.009 RESID 197 (S): CB 62.966 62.966 64.041 -1.075 RESID 198 (Y): N 121.459 121.459 125.702 -4.243 RESID 198 (Y): HA 4.544 4.544 4.644 -0.100 RESID 198 (Y): CA 58.061 58.061 57.745 0.316 RESID 198 (Y): CB 38.732 38.732 38.156 0.576 RESID 199 (G): N 110.072 110.072 115.498 -5.426 RESID 199 (G): CA 45.218 45.218 45.037 0.181 RESID 200 (I): N 121.539 121.539 121.488 0.051 RESID 200 (I): CA 58.102 58.102 61.255 -3.154 RESID 200 (I): CB 37.760 37.760 36.793 0.967 RESID 201 (P): CA 53.893 53.893 62.292 -8.399 RESID 201 (P): CB 29.042 29.042 30.002 -0.960 RESID 202 (E): N 122.461 122.461 120.386 2.075 RESID 202 (E): CA 62.490 62.490 53.403 9.087 RESID 202 (E): CB 31.170 31.170 29.238 1.931 RESID 203 (P): CA 62.803 62.803 63.689 -0.886 RESID 203 (P): CB 31.220 31.220 32.147 -0.926 RESID 204 (A): N 123.314 123.314 121.905 1.409 RESID 204 (A): HA 4.182 4.182 3.811 0.371 RESID 204 (A): CA 52.675 52.675 53.377 -0.702 RESID 204 (A): CB 19.451 19.451 17.945 1.506 RESID 205 (H): N 117.874 117.874 118.761 -0.887 RESID 209 (Q): N 119.785 119.785 119.572 0.213 RESID 209 (Q): CA 61.474 61.474 54.785 6.689 RESID 209 (Q): CB 32.039 32.039 28.825 3.214 RESID 210 (P): HA 4.338 4.338 4.334 0.004 RESID 210 (P): CA 63.538 63.538 63.841 -0.303 RESID 211 (Q): N 119.284 119.284 113.688 5.596 RESID 211 (Q): HA 4.377 4.377 4.242 0.135 RESID 211 (Q): CA 55.859 55.859 56.603 -0.744 RESID 211 (Q): CB 29.577 29.577 28.000 1.577 RESID 212 (T): CB 69.890 69.890 70.232 -0.342 RESID 213 (T): N 108.487 108.487 125.168 -16.681 RESID 213 (T): CA 61.236 61.236 61.631 -0.395 RESID 213 (T): CB 69.091 69.091 69.365 -0.274 RESID 214 (T): N 119.432 119.432 121.806 -2.374 RESID 214 (T): CA 59.425 59.425 58.627 0.798 RESID 214 (T): CB 69.251 69.251 69.758 -0.507 RESID 215 (P): HA 4.361 4.361 4.502 -0.141 RESID 215 (P): CA 63.320 63.320 63.718 -0.398 RESID 215 (P): CB 31.918 31.918 32.376 -0.458 RESID 216 (L): N 121.605 121.605 119.721 1.884 RESID 216 (L): CA 52.203 52.203 51.296 0.907 RESID 216 (L): CB 42.451 42.451 43.515 -1.064 RESID 217 (P): HA 4.398 4.398 4.456 -0.058 RESID 217 (P): CA 62.984 62.984 62.879 0.105 RESID 217 (P): CB 31.968 31.968 31.488 0.479 RESID 218 (A): N 124.044 124.044 129.108 -5.064 RESID 218 (A): HA 4.309 4.309 4.352 -0.043 RESID 218 (A): CA 52.379 52.379 51.855 0.524 RESID 218 (A): CB 19.245 19.245 19.008 0.237 RESID 219 (V): N 118.897 118.897 126.057 -7.160 RESID 219 (V): HA 4.142 4.142 3.993 0.149 RESID 219 (V): CA 62.102 62.102 63.075 -0.973 RESID 219 (V): CB 32.923 32.923 31.916 1.007 RESID 220 (S): N 119.045 119.045 122.762 -3.717 RESID 220 (S): HA 4.435 4.435 4.894 -0.459 RESID 220 (S): CA 58.436 58.436 57.506 0.930 RESID 220 (S): CB 63.938 63.938 65.435 -1.497 RESID 221 (G): N 110.998 110.998 111.363 -0.365 RESID 221 (G): CA 45.286 45.286 45.894 -0.608 RESID 222 (S): N 115.516 115.516 118.910 -3.394 RESID 222 (S): HA 4.763 4.763 4.512 0.251 RESID 222 (S): CA 56.407 56.407 60.347 -3.940 RESID 222 (S): CB 64.090 64.090 61.622 2.468 RESID 223 (P): HA 4.417 4.417 4.552 -0.135 RESID 223 (P): CA 63.805 63.805 62.316 1.489 RESID 223 (P): CB 32.081 32.081 31.716 0.365 RESID 224 (G): N 109.177 109.177 111.687 -2.510 RESID 224 (G): CA 45.182 45.182 45.260 -0.078 RESID 225 (A): N 123.624 123.624 122.406 1.218 RESID 225 (A): CA 51.878 51.878 53.806 -1.928 RESID 225 (A): CB 19.169 19.169 17.716 1.453 RESID 226 (A): N 123.209 123.209 124.700 -1.491 RESID 226 (A): HA 4.350 4.350 4.359 -0.009 RESID 226 (A): CA 52.535 52.535 51.834 0.701 RESID 226 (A): CB 19.171 19.171 18.306 0.865 RESID 227 (I): N 120.082 120.082 118.123 1.959 RESID 227 (I): HA 4.177 4.177 4.667 -0.490 RESID 227 (I): CA 61.018 61.018 60.517 0.501 RESID 227 (I): CB 38.872 38.872 39.240 -0.368 RESID 228 (T): N 117.201 117.201 114.758 2.443 RESID 228 (T): HA 4.187 4.187 4.769 -0.582 RESID 228 (T): CA 57.639 57.639 58.679 -1.040 RESID 228 (T): CB 69.945 69.945 69.930 0.015 RESID 229 (P): HA 4.409 4.409 4.283 0.126 RESID 229 (P): CA 62.815 62.815 64.680 -1.865 RESID 229 (P): CB 32.179 32.179 31.990 0.189 RESID 230 (L): N 123.595 123.595 117.419 6.176 RESID 230 (L): HA 4.595 4.595 4.582 0.013 RESID 230 (L): CA 53.030 53.030 54.283 -1.254 RESID 230 (L): CB 41.725 41.725 43.149 -1.424 RESID 231 (P): HA 4.424 4.424 4.653 -0.229 RESID 231 (P): CA 63.144 63.144 62.654 0.491 RESID 231 (P): CB 32.082 32.082 31.211 0.871 RESID 232 (S): N 115.140 115.140 114.107 1.033 RESID 232 (S): HA 4.492 4.492 4.142 0.350 RESID 232 (S): CA 58.152 58.152 58.834 -0.682 RESID 232 (S): CB 64.017 64.017 63.143 0.874 RESID 233 (T): N 115.138 115.138 111.414 3.724 RESID 233 (T): HA 4.403 4.403 4.183 0.220 RESID 233 (T): CA 61.889 61.889 64.063 -2.174 RESID 233 (T): CB 69.451 69.451 69.275 0.176 RESID 234 (Q): N 122.022 122.022 120.341 1.681 RESID 234 (Q): HA 4.295 4.295 3.959 0.336 RESID 234 (Q): CA 56.382 56.382 56.169 0.213 RESID 234 (Q): CB 29.506 29.506 27.765 1.742 RESID 235 (N): N 119.590 119.590 114.884 4.706 RESID 235 (N): HA 4.775 4.775 4.505 0.270 RESID 235 (N): CA 53.191 53.191 55.232 -2.041 RESID 235 (N): CB 39.307 39.307 39.234 0.073 RESID 236 (G): N 109.407 109.407 105.956 3.451 RESID 236 (G): CA 44.727 44.727 45.377 -0.650 RESID 237 (P): HA 4.398 4.398 4.502 -0.104 RESID 237 (P): CA 62.860 62.860 63.892 -1.032 RESID 237 (P): CB 32.417 32.417 32.263 0.154 RESID 238 (V): N 120.579 120.579 114.370 6.209 RESID 238 (V): HA 4.195 4.195 3.884 0.311 RESID 238 (V): CA 61.173 61.173 62.124 -0.951 RESID 238 (V): CB 34.301 34.301 33.954 0.347 RESID 239 (F): N 123.541 123.541 126.294 -2.753 RESID 239 (F): HA 5.488 5.488 4.517 0.971 RESID 239 (F): CA 57.022 57.022 59.343 -2.321 RESID 239 (F): CB 42.509 42.509 38.571 3.938 RESID 240 (A): N 120.910 120.910 126.490 -5.580 RESID 240 (A): HA 5.246 5.246 5.252 -0.006 RESID 240 (A): CA 50.223 50.223 50.644 -0.421 RESID 240 (A): CB 23.672 23.672 23.123 0.549 RESID 241 (K): N 121.243 121.243 121.135 0.108 RESID 241 (K): HA 5.381 5.381 4.873 0.508 RESID 241 (K): CA 53.648 53.648 54.044 -0.396 RESID 241 (K): CB 35.387 35.387 34.199 1.188 RESID 242 (A): N 126.865 126.865 130.292 -3.427 RESID 242 (A): HA 4.777 4.777 4.508 0.269 RESID 242 (A): CA 52.722 52.722 52.105 0.617 RESID 242 (A): CB 19.246 19.246 19.272 -0.026 RESID 243 (I): N 118.787 118.787 118.629 0.158 RESID 243 (I): HA 4.454 4.454 4.434 0.020 RESID 243 (I): CA 60.613 60.613 60.293 0.320 RESID 243 (I): CB 39.232 39.232 38.642 0.590 RESID 244 (Q): N 121.635 121.635 120.135 1.500 RESID 244 (Q): HA 4.283 4.283 4.470 -0.187 RESID 244 (Q): CA 54.750 54.750 54.466 0.284 RESID 244 (Q): CB 32.262 32.262 32.375 -0.113 RESID 245 (K): N 124.348 124.348 122.384 1.964 RESID 245 (K): HA 3.962 3.962 4.333 -0.371 RESID 245 (K): CA 56.413 56.413 56.559 -0.147 RESID 245 (K): CB 33.822 33.822 33.271 0.551 RESID 246 (R): N 127.188 127.188 125.456 1.732 RESID 246 (R): HA 4.662 4.662 4.649 0.013 RESID 246 (R): CA 56.006 56.006 55.483 0.524 RESID 246 (R): CB 32.987 32.987 32.115 0.871 RESID 247 (V): HA 4.518 4.518 4.526 -0.008 RESID 247 (V): CA 59.559 59.559 58.114 1.445 RESID 248 (P): HA 4.329 4.329 4.579 -0.250 RESID 248 (P): CA 62.064 62.064 62.875 -0.811 RESID 248 (P): CB 33.002 33.002 31.896 1.106 RESID 249 (C): HA 4.260 4.260 4.421 -0.161 RESID 249 (C): CA 55.886 55.886 56.937 -1.051 RESID 249 (C): CB 34.146 34.146 29.848 4.298 RESID 250 (A): HA 3.927 3.927 4.078 -0.151 RESID 250 (A): CA 54.881 54.881 53.259 1.622 RESID 250 (A): CB 18.442 18.442 17.695 0.747 RESID 251 (Y): N 110.680 110.680 115.281 -4.601 RESID 251 (Y): HA 4.490 4.490 4.665 -0.175 RESID 251 (Y): CA 56.770 56.770 55.582 1.188 RESID 251 (Y): CB 37.208 37.208 38.344 -1.136 RESID 252 (D): N 121.861 121.861 122.308 -0.447 RESID 252 (D): HA 4.760 4.760 4.562 0.198 RESID 252 (D): CA 52.807 52.807 55.187 -2.380 RESID 252 (D): CB 40.449 40.449 41.828 -1.379 RESID 253 (K): N 123.166 123.166 125.883 -2.717 RESID 253 (K): HA 4.265 4.265 4.524 -0.259 RESID 253 (K): CA 57.598 57.598 57.125 0.473 RESID 253 (K): CB 32.102 32.102 33.712 -1.610 RESID 254 (T): N 108.359 108.359 111.313 -2.954 RESID 254 (T): HA 4.514 4.514 4.572 -0.058 RESID 254 (T): CA 61.588 61.588 61.348 0.240 RESID 254 (T): CB 69.820 69.820 69.309 0.511 RESID 255 (A): N 124.773 124.773 125.932 -1.159 RESID 255 (A): HA 4.511 4.511 4.847 -0.336 RESID 255 (A): CA 51.921 51.921 50.861 1.060 RESID 255 (A): CB 20.296 20.296 19.110 1.186 RESID 256 (L): N 124.291 124.291 126.883 -2.592 RESID 256 (L): HA 4.328 4.328 4.399 -0.071 RESID 256 (L): CA 54.102 54.102 54.273 -0.171 RESID 256 (L): CB 44.665 44.665 43.168 1.497 RESID 257 (A): N 129.605 129.605 129.430 0.175 RESID 257 (A): HA 4.446 4.446 4.718 -0.272 RESID 257 (A): CA 51.731 51.731 51.833 -0.102 RESID 257 (A): CB 19.140 19.140 19.504 -0.364 RESID 258 (L): N 119.314 119.314 123.955 -4.641 RESID 258 (L): HA 4.783 4.783 4.685 0.098 RESID 258 (L): CA 53.748 53.748 53.464 0.284 RESID 258 (L): CB 46.415 46.415 45.820 0.595 RESID 259 (E): N 123.840 123.840 117.812 6.028 RESID 259 (E): HA 4.437 4.437 4.572 -0.135 RESID 259 (E): CA 53.556 53.556 55.164 -1.608 RESID 259 (E): CB 31.199 31.199 32.687 -1.488 RESID 260 (V): N 122.142 122.142 118.604 3.538 RESID 260 (V): HA 2.925 2.925 4.331 -1.406 RESID 260 (V): CA 65.971 65.971 61.592 4.379 RESID 260 (V): CB 30.788 30.788 32.828 -2.040 RESID 261 (G): N 116.007 116.007 117.152 -1.145 RESID 261 (G): CA 44.670 44.670 44.897 -0.227 RESID 262 (D): N 121.962 121.962 118.191 3.771 RESID 262 (D): HA 4.410 4.410 4.850 -0.440 RESID 262 (D): CA 55.989 55.989 52.291 3.698 RESID 262 (D): CB 41.819 41.819 42.815 -0.996 RESID 263 (I): N 121.474 121.474 119.440 2.034 RESID 263 (I): HA 4.691 4.691 4.742 -0.051 RESID 263 (I): CA 60.106 60.106 59.939 0.167 RESID 263 (I): CB 36.987 36.987 38.253 -1.266 RESID 264 (V): N 128.739 128.739 129.196 -0.457 RESID 264 (V): HA 4.338 4.338 3.962 0.376 RESID 264 (V): CA 60.119 60.119 62.067 -1.948 RESID 264 (V): CB 34.541 34.541 32.080 2.461 RESID 265 (K): N 128.128 128.128 128.682 -0.554 RESID 265 (K): HA 4.343 4.343 4.241 0.102 RESID 265 (K): CA 55.549 55.549 56.629 -1.080 RESID 265 (K): CB 33.148 33.148 31.040 2.108 RESID 266 (V): N 129.602 129.602 122.203 7.399 RESID 266 (V): HA 4.316 4.316 4.454 -0.138 RESID 266 (V): CA 63.648 63.648 59.921 3.727 RESID 266 (V): CB 31.499 31.499 34.158 -2.659 RESID 267 (T): N 120.014 120.014 122.022 -2.008 RESID 267 (T): HA 4.297 4.297 4.050 0.247 RESID 267 (T): CA 62.574 62.574 61.588 0.986 RESID 267 (T): CB 68.707 68.707 69.801 -1.094 RESID 268 (R): N 120.869 120.869 123.774 -2.905 RESID 268 (R): HA 4.257 4.257 4.395 -0.138 RESID 268 (R): CA 57.117 57.117 54.987 2.130 RESID 268 (R): CB 33.829 33.829 31.050 2.779 RESID 269 (M): N 125.443 125.443 121.451 3.992 RESID 269 (M): HA 3.196 3.196 4.492 -1.296 RESID 269 (M): CA 53.970 53.970 54.696 -0.726 RESID 269 (M): CB 32.676 32.676 33.045 -0.369 RESID 270 (N): N 119.118 119.118 120.160 -1.042 RESID 270 (N): HA 4.634 4.634 4.810 -0.176 RESID 270 (N): CA 53.644 53.644 53.102 0.542 RESID 270 (N): CB 39.845 39.845 39.563 0.282 RESID 271 (I): N 122.517 122.517 119.350 3.167 RESID 271 (I): HA 4.108 4.108 4.152 -0.044 RESID 271 (I): CA 62.604 62.604 61.267 1.337 RESID 271 (I): CB 38.198 38.198 38.075 0.123 RESID 272 (N): HA 4.527 4.527 4.649 -0.122 RESID 272 (N): CA 53.225 53.225 53.399 -0.174 RESID 272 (N): CB 37.565 37.565 38.861 -1.296 RESID 273 (G): N 107.075 107.075 106.578 0.497 RESID 273 (G): CA 45.635 45.635 45.040 0.595 RESID 274 (Q): N 120.689 120.689 121.297 -0.608 RESID 274 (Q): HA 4.551 4.551 4.177 0.374 RESID 274 (Q): CA 54.556 54.556 54.919 -0.363 RESID 274 (Q): CB 28.572 28.572 28.488 0.084 RESID 275 (W): N 125.527 125.527 124.482 1.045 RESID 275 (W): HA 4.853 4.853 4.610 0.243 RESID 275 (W): CA 54.454 54.454 54.616 -0.162 RESID 275 (W): CB 32.069 32.069 30.423 1.646 RESID 276 (E): N 119.052 119.052 121.399 -2.347 RESID 276 (E): HA 5.190 5.190 5.194 -0.004 RESID 276 (E): CA 54.288 54.288 55.126 -0.838 RESID 276 (E): CB 33.643 33.643 31.170 2.473 RESID 277 (G): N 111.446 111.446 110.811 0.635 RESID 277 (G): CA 46.723 46.723 43.902 2.821 RESID 278 (E): N 117.774 117.774 122.023 -4.249 RESID 278 (E): HA 5.761 5.761 4.942 0.819 RESID 278 (E): CA 54.131 54.131 54.817 -0.686 RESID 278 (E): CB 34.534 34.534 32.230 2.304 RESID 279 (V): N 123.844 123.844 127.228 -3.384 RESID 279 (V): HA 4.457 4.457 4.341 0.116 RESID 279 (V): CA 61.400 61.400 59.997 1.403 RESID 279 (V): CB 34.674 34.674 32.914 1.760 RESID 280 (N): N 126.059 126.059 127.030 -0.971 RESID 280 (N): HA 4.426 4.426 4.392 0.034 RESID 280 (N): CA 54.415 54.415 54.270 0.145 RESID 280 (N): CB 37.888 37.888 36.699 1.189 RESID 281 (G): N 104.651 104.651 104.762 -0.111 RESID 281 (G): CA 45.638 45.638 44.816 0.821 RESID 282 (R): N 122.578 122.578 122.741 -0.163 RESID 282 (R): HA 4.587 4.587 4.569 0.018 RESID 282 (R): CA 55.271 55.271 54.736 0.535 RESID 282 (R): CB 31.757 31.757 31.352 0.405 RESID 283 (K): N 121.650 121.650 124.545 -2.895 RESID 283 (K): HA 5.564 5.564 5.557 0.007 RESID 283 (K): CA 54.693 54.693 54.817 -0.124 RESID 283 (K): CB 36.040 36.040 34.952 1.089 RESID 284 (G): CA 46.011 46.011 45.430 0.581 RESID 285 (L): N 119.679 119.679 120.851 -1.172 RESID 285 (L): HA 5.718 5.718 5.784 -0.066 RESID 285 (L): CA 53.656 53.656 53.328 0.328 RESID 285 (L): CB 44.813 44.813 43.733 1.080 RESID 286 (F): N 118.836 118.836 119.049 -0.213 RESID 286 (F): HA 4.991 4.991 5.002 -0.011 RESID 286 (F): CA 55.362 55.362 54.440 0.923 RESID 286 (F): CB 38.787 38.787 39.880 -1.093 RESID 287 (P): HA 4.757 4.757 4.177 0.580 RESID 287 (P): CA 61.416 61.416 61.551 -0.135 RESID 287 (P): CB 31.718 31.718 32.125 -0.407 RESID 288 (F): HA 3.384 3.384 4.065 -0.681 RESID 288 (F): CA 59.474 59.474 58.371 1.103 RESID 288 (F): CB 34.987 34.987 37.145 -2.158 RESID 289 (T): N 107.955 107.955 107.860 0.095 RESID 289 (T): HA 3.589 3.589 4.301 -0.712 RESID 289 (T): CA 62.243 62.243 62.739 -0.496 RESID 289 (T): CB 69.485 69.485 68.094 1.391 RESID 290 (H): N 119.228 119.228 117.790 1.438 RESID 290 (H): HA 4.196 4.196 4.825 -0.629 RESID 290 (H): CA 57.635 57.635 56.933 0.702 RESID 290 (H): CB 30.329 30.329 32.861 -2.532 RESID 291 (V): N 110.180 110.180 114.143 -3.963 RESID 291 (V): HA 5.432 5.432 4.995 0.437 RESID 291 (V): CA 58.301 58.301 59.174 -0.873 RESID 291 (V): CB 36.124 36.124 35.228 0.896 RESID 292 (K): N 119.426 119.426 123.074 -3.648 RESID 292 (K): HA 4.857 4.857 4.828 0.029 RESID 292 (K): CA 54.647 54.647 54.433 0.214 RESID 292 (K): CB 36.066 36.066 35.362 0.704 RESID 293 (I): N 128.690 128.690 127.114 1.576 RESID 293 (I): HA 4.509 4.509 4.267 0.242 RESID 293 (I): CA 62.563 62.563 61.061 1.502 RESID 293 (I): CB 38.076 38.076 36.140 1.936 RESID 294 (F): N 126.639 126.639 127.578 -0.939 RESID 294 (F): HA 4.898 4.898 4.887 0.011 RESID 294 (F): CA 56.335 56.335 55.688 0.647 RESID 294 (F): CB 41.872 41.872 40.718 1.154 RESID 295 (D): N 122.972 122.972 121.685 1.287 RESID 295 (D): HA 4.980 4.980 4.826 0.154 RESID 295 (D): CA 51.109 51.109 51.945 -0.836 RESID 295 (D): CB 42.157 42.157 40.909 1.248 RESID 296 (P): HA 4.415 4.415 4.503 -0.088 RESID 296 (P): CA 63.547 63.547 64.146 -0.599 RESID 296 (P): CB 32.118 32.118 32.033 0.085 RESID 297 (Q): N 120.700 120.700 118.243 2.457 RESID 297 (Q): HA 4.274 4.274 4.531 -0.257 RESID 297 (Q): CA 56.427 56.427 55.082 1.345 RESID 297 (Q): CB 29.292 29.292 27.912 1.380 RESID 298 (N): HA 4.987 4.987 4.844 0.143 RESID 298 (N): CA 50.948 50.948 52.087 -1.139 RESID 299 (P): CA 63.406 63.406 63.692 -0.286 RESID 299 (P): CB 31.421 31.421 32.166 -0.746 RESID 300 (D): N 119.529 119.529 116.795 2.734 RESID 300 (D): CA 54.178 54.178 52.694 1.484 RESID 300 (D): CB 40.661 40.661 41.919 -1.258 RESID 301 (E): N 120.443 120.443 116.815 3.628 RESID 301 (E): CA 56.188 56.188 57.174 -0.986 RESID 301 (E): CB 29.507 29.507 28.508 0.999 N HA C CA CB H RESID 3 (S): ----- -0.019 ----- -1.063 -0.588 ----- RESID 4 (A): 5.117 -0.032 ----- 0.414 -1.658 ----- RESID 5 (R): 0.238 0.437 ----- -0.149 -2.175 ----- RESID 6 (F): -3.490 0.607 ----- -2.731 2.487 ----- RESID 7 (D): -1.083 0.010 ----- -1.491 -0.811 ----- RESID 8 (S): ----- -0.500 ----- 1.984 ----- ----- RESID 9 (S): -1.862 -0.144 ----- 0.437 -0.202 ----- RESID 10 (D): -2.165 0.114 ----- -1.731 -1.261 ----- RESID 11 (R): -0.603 ----- ----- -1.334 -0.442 ----- RESID 12 (S): -1.106 0.556 ----- 0.114 -0.081 ----- RESID 13 (A): -0.929 -0.230 ----- -0.105 -0.085 ----- RESID 14 (W): -4.585 0.141 ----- -0.142 1.560 ----- RESID 15 (Y): -1.525 0.744 ----- -1.734 -0.627 ----- RESID 16 (M): -1.082 0.048 ----- 0.420 7.528 ----- RESID 17 (G): -2.385 ----- ----- 0.577 ----- ----- RESID 18 (P): ----- 0.161 ----- 0.465 -1.855 ----- RESID 19 (V): 1.985 -0.219 ----- 0.937 -0.561 ----- RESID 20 (S): 13.067 0.277 ----- -0.951 2.381 ----- RESID 21 (R): 0.511 ----- ----- -0.341 0.365 ----- RESID 22 (Q): -1.371 -0.088 ----- 0.689 1.623 ----- RESID 23 (E): 2.715 -0.292 ----- 1.494 1.508 ----- RESID 24 (A): -0.927 -0.221 ----- 0.082 -0.207 ----- RESID 25 (Q): 0.430 -0.197 ----- 1.412 0.245 ----- RESID 26 (T): 2.177 -0.227 ----- 1.798 0.262 ----- RESID 27 (R): -1.205 -0.044 ----- 0.557 -0.003 ----- RESID 28 (L): -2.264 -0.155 ----- 1.677 3.189 ----- RESID 29 (Q): -0.327 -0.308 ----- 1.447 0.238 ----- RESID 30 (G): 3.862 ----- ----- -0.664 ----- ----- RESID 31 (Q): -0.142 0.340 ----- -3.954 0.757 ----- RESID 32 (R): 9.136 -0.331 ----- 0.526 -2.242 ----- RESID 33 (H): 5.831 0.224 ----- -0.548 -0.233 ----- RESID 34 (G): 3.004 ----- ----- 0.666 ----- ----- RESID 35 (M): 4.382 0.003 ----- 0.105 -2.029 ----- RESID 36 (F): 7.403 0.172 ----- 0.554 2.442 ----- RESID 37 (L): -1.911 -0.648 ----- 0.840 -0.710 ----- RESID 38 (V): -1.986 0.516 ----- -0.334 0.426 ----- RESID 39 (R): -3.161 0.658 ----- 0.096 2.904 ----- RESID 40 (D): 0.958 -0.244 ----- -0.743 -0.589 ----- RESID 41 (S): -5.581 -0.141 ----- -0.573 -0.195 ----- RESID 42 (S): 8.433 -0.287 ----- 1.428 0.622 ----- RESID 43 (T): ----- -0.309 ----- 1.449 -0.244 ----- RESID 44 (C): ----- 0.284 ----- -4.063 10.422 ----- RESID 45 (P): ----- -0.021 ----- 0.098 -0.345 ----- RESID 46 (G): 6.156 ----- ----- 0.838 ----- ----- RESID 47 (D): -1.060 0.168 ----- 0.045 -2.364 ----- RESID 48 (Y): -0.959 0.065 ----- 1.320 0.275 ----- RESID 49 (V): -1.196 0.170 ----- -0.951 0.941 ----- RESID 50 (L): -1.709 -0.044 ----- -0.500 1.591 ----- RESID 51 (S): 2.454 0.780 ----- 1.440 1.173 ----- RESID 52 (V): -4.081 0.282 ----- -1.048 1.679 ----- RESID 53 (S): -1.971 0.003 ----- 0.743 -1.904 ----- RESID 54 (E): 6.284 -0.088 ----- 1.409 -0.984 ----- RESID 55 (N): 9.335 0.038 ----- 0.609 -0.613 ----- RESID 56 (S): -0.461 0.274 ----- 0.493 -0.303 ----- RESID 57 (R): 2.133 0.761 ----- -1.281 0.333 ----- RESID 58 (V): 0.389 0.518 ----- -0.231 3.524 ----- RESID 59 (S): 1.132 0.098 ----- -0.923 2.626 ----- RESID 60 (H): -4.321 0.257 ----- -0.220 3.099 ----- RESID 61 (Y): 0.656 -0.124 ----- 0.857 1.662 ----- RESID 62 (I): 1.719 -0.190 ----- -0.188 -0.950 ----- RESID 63 (I): 0.354 0.004 ----- -0.513 -0.639 ----- RESID 64 (N): -3.528 -0.375 ----- 0.764 1.506 ----- RESID 65 (S): 1.696 0.164 ----- -0.206 -0.184 ----- RESID 66 (L): -0.808 0.053 ----- 1.046 0.109 ----- RESID 68 (N): ----- -0.290 ----- 0.591 -1.401 ----- RESID 69 (R): -2.338 0.063 ----- 0.240 -0.426 ----- RESID 70 (R): 0.216 -0.131 ----- 1.076 -1.839 ----- RESID 71 (F): -2.259 -0.310 ----- 0.920 1.642 ----- RESID 72 (K): -3.024 0.429 ----- -0.278 3.162 ----- RESID 73 (I): -4.619 0.092 ----- -0.923 2.701 ----- RESID 74 (G): -0.330 ----- ----- 2.179 ----- ----- RESID 75 (D): 3.652 0.634 ----- -3.237 1.231 ----- RESID 76 (Q): -1.462 ----- ----- -2.262 2.525 ----- RESID 77 (E): -3.702 ----- ----- -1.391 2.101 ----- RESID 78 (F): -5.664 -0.109 ----- 0.959 3.778 ----- RESID 79 (D): 0.865 0.004 ----- 1.002 0.940 ----- RESID 80 (H): -2.455 0.016 ----- -0.802 1.756 ----- RESID 81 (L): 0.079 -0.277 ----- -1.186 -0.612 ----- RESID 82 (P): ----- -0.163 ----- 2.247 0.091 ----- RESID 83 (A): 5.408 -0.113 ----- 0.928 -0.587 ----- RESID 84 (L): 6.308 -0.758 ----- 1.208 1.584 ----- RESID 85 (L): -0.970 -0.421 ----- 0.195 0.129 ----- RESID 86 (E): -1.379 -0.509 ----- 1.057 0.147 ----- RESID 87 (F): 1.828 -0.220 ----- 2.412 -0.704 ----- RESID 88 (Y): -1.993 0.748 ----- 2.710 -0.618 ----- RESID 89 (K): -2.636 0.447 ----- 0.565 2.255 ----- RESID 90 (I): 0.853 0.072 ----- -0.765 1.249 ----- RESID 91 (H): -2.103 0.165 ----- -2.478 -0.974 ----- RESID 92 (Y): 2.361 -0.074 ----- 0.283 3.483 ----- RESID 93 (L): 0.774 -0.279 ----- 0.036 -3.664 ----- RESID 94 (D): 2.238 0.243 ----- 2.055 2.454 ----- RESID 95 (T): -12.630 0.348 ----- -4.588 2.776 ----- RESID 96 (T): -0.296 0.471 ----- -0.557 0.464 ----- RESID 97 (T): -0.537 ----- ----- -0.287 0.713 ----- RESID 98 (L): -5.757 0.047 ----- -0.135 1.005 ----- RESID 99 (I): 1.612 0.245 ----- 0.025 1.711 ----- RESID 100 (E): 0.793 ----- ----- -0.927 0.416 ----- RESID 101 (P): ----- 1.137 ----- -8.455 -0.502 ----- RESID 102 (A): 2.133 0.252 ----- -0.216 -0.623 ----- RESID 103 (P): ----- -0.033 ----- -0.688 -0.181 ----- RESID 104 (R): ----- -0.069 ----- -2.022 ----- ----- RESID 106 (P): ----- ----- ----- -4.730 0.793 ----- RESID 107 (S): -0.626 ----- ----- 4.765 -0.525 ----- RESID 109 (P): ----- ----- ----- -0.405 -0.277 ----- RESID 110 (M): -1.319 ----- ----- -0.658 -0.299 ----- RESID 111 (G): -0.774 ----- ----- -0.036 ----- ----- RESID 112 (S): 2.405 ----- ----- -2.354 -1.406 ----- RESID 114 (S): 0.972 ----- ----- -0.168 0.091 ----- RESID 115 (A): -0.284 ----- ----- -1.098 -1.085 ----- RESID 120 (T): 2.044 ----- ----- -0.522 0.261 ----- RESID 121 (A): -1.611 ----- ----- 0.945 -2.383 ----- RESID 123 (D): -4.860 ----- ----- -0.955 -0.122 ----- RESID 124 (N): -0.531 ----- ----- 0.814 -3.633 ----- RESID 125 (L): 2.408 ----- ----- -1.130 0.434 ----- RESID 126 (E): 2.892 ----- ----- -1.687 0.432 ----- RESID 127 (Y): 1.275 ----- ----- -0.752 2.255 ----- RESID 128 (V): -11.728 ----- ----- -2.774 -0.035 ----- RESID 129 (R): -5.140 ----- ----- -1.591 -0.507 ----- RESID 130 (T): 4.207 ----- ----- 0.253 -1.769 ----- RESID 131 (L): -0.700 ----- ----- -0.841 0.448 ----- RESID 132 (Y): -5.807 ----- ----- -5.561 3.192 ----- RESID 133 (D): -1.627 ----- ----- -1.061 1.419 ----- RESID 134 (F): -3.286 ----- ----- -2.772 -1.339 ----- RESID 137 (N): 2.431 ----- ----- -9.228 ----- ----- RESID 138 (D): 0.923 ----- ----- -0.294 ----- ----- RESID 139 (A): 3.235 ----- ----- 1.064 -1.490 ----- RESID 140 (E): -0.319 ----- ----- 0.260 -2.152 ----- RESID 141 (D): 1.929 ----- ----- 0.969 -1.731 ----- RESID 142 (L): 0.956 ----- ----- -1.595 -1.430 ----- RESID 144 (F): -6.414 ----- ----- 0.229 -0.022 ----- RESID 145 (K): 3.184 ----- ----- -0.760 -2.269 ----- RESID 146 (K): 1.387 ----- ----- 1.850 2.202 ----- RESID 148 (E): 1.158 ----- ----- 2.102 -0.193 ----- RESID 149 (I): -4.094 ----- ----- -2.072 -1.498 ----- RESID 150 (L): 1.413 ----- ----- -0.812 -1.197 ----- RESID 152 (I): -3.493 ----- ----- -1.608 -1.322 ----- RESID 154 (E): -1.775 ----- ----- 0.402 0.587 ----- RESID 155 (K): -2.727 ----- ----- 0.404 -0.538 ----- RESID 157 (E): ----- ----- ----- -1.055 0.951 ----- RESID 158 (E): -1.194 ----- ----- 0.521 -0.189 ----- RESID 159 (Q): -6.923 ----- ----- -2.373 -1.054 ----- RESID 160 (W): 1.571 ----- ----- -0.143 -0.466 ----- RESID 161 (W): -0.756 ----- ----- -2.775 0.161 ----- RESID 162 (S): -3.430 ----- ----- -0.568 1.221 ----- RESID 163 (A): 2.441 ----- ----- -0.368 3.709 ----- RESID 164 (R): -0.193 ----- ----- -0.928 2.012 ----- RESID 165 (N): 1.827 ----- ----- -1.954 -0.675 ----- RESID 166 (K): -2.126 ----- ----- -0.280 -1.180 ----- RESID 167 (D): 2.199 ----- ----- -1.513 -0.011 ----- RESID 168 (G): 2.106 ----- ----- -0.085 ----- ----- RESID 169 (R): 3.676 ----- ----- -0.342 -1.667 ----- RESID 171 (G): -1.156 ----- ----- 1.021 ----- ----- RESID 172 (M): -2.860 ----- ----- -0.818 -2.395 ----- RESID 173 (I): -6.540 ----- ----- -1.397 0.088 ----- RESID 174 (P): ----- ----- ----- 5.299 -1.840 ----- RESID 175 (V): 4.068 ----- ----- -7.573 ----- ----- RESID 177 (Y): -0.386 ----- ----- 0.341 -1.563 ----- RESID 178 (V): -1.791 ----- ----- -1.186 0.281 ----- RESID 179 (E): -1.894 ----- ----- -2.559 1.641 ----- RESID 180 (K): 5.265 ----- ----- 1.714 -0.856 ----- RESID 181 (L): 3.632 ----- ----- -0.786 -0.842 ----- RESID 182 (V): 5.548 ----- ----- -1.300 0.153 ----- RESID 183 (R): 6.042 ----- ----- 1.507 1.585 ----- RESID 185 (S): 3.543 ----- ----- -0.352 6.989 ----- RESID 190 (H): ----- ----- ----- -1.333 5.293 ----- RESID 191 (G): 0.719 ----- ----- 0.710 ----- ----- RESID 192 (N): 0.678 -0.544 ----- 5.353 ----- ----- RESID 193 (R): -1.940 ----- ----- ----- ----- ----- RESID 197 (S): ----- -0.077 ----- 0.009 -1.075 ----- RESID 198 (Y): -4.243 -0.100 ----- 0.316 0.576 ----- RESID 199 (G): -5.426 ----- ----- 0.181 ----- ----- RESID 200 (I): 0.051 ----- ----- -3.154 0.967 ----- RESID 201 (P): ----- ----- ----- -8.399 -0.960 ----- RESID 202 (E): 2.075 ----- ----- 9.087 1.931 ----- RESID 203 (P): ----- ----- ----- -0.886 -0.926 ----- RESID 204 (A): 1.409 0.371 ----- -0.702 1.506 ----- RESID 205 (H): -0.887 ----- ----- ----- ----- ----- RESID 209 (Q): 0.213 ----- ----- 6.689 3.214 ----- RESID 210 (P): ----- 0.004 ----- -0.303 ----- ----- RESID 211 (Q): 5.596 0.135 ----- -0.744 1.577 ----- RESID 212 (T): ----- ----- ----- ----- -0.342 ----- RESID 213 (T): -16.681 ----- ----- -0.395 -0.274 ----- RESID 214 (T): -2.374 ----- ----- 0.798 -0.507 ----- RESID 215 (P): ----- -0.141 ----- -0.398 -0.458 ----- RESID 216 (L): 1.884 ----- ----- 0.907 -1.064 ----- RESID 217 (P): ----- -0.058 ----- 0.105 0.479 ----- RESID 218 (A): -5.064 -0.043 ----- 0.524 0.237 ----- RESID 219 (V): -7.160 0.149 ----- -0.973 1.007 ----- RESID 220 (S): -3.717 -0.459 ----- 0.930 -1.497 ----- RESID 221 (G): -0.365 ----- ----- -0.608 ----- ----- RESID 222 (S): -3.394 0.251 ----- -3.940 2.468 ----- RESID 223 (P): ----- -0.135 ----- 1.489 0.365 ----- RESID 224 (G): -2.510 ----- ----- -0.078 ----- ----- RESID 225 (A): 1.218 ----- ----- -1.928 1.453 ----- RESID 226 (A): -1.491 -0.009 ----- 0.701 0.865 ----- RESID 227 (I): 1.959 -0.490 ----- 0.501 -0.368 ----- RESID 228 (T): 2.443 -0.582 ----- -1.040 0.015 ----- RESID 229 (P): ----- 0.126 ----- -1.865 0.189 ----- RESID 230 (L): 6.176 0.013 ----- -1.254 -1.424 ----- RESID 231 (P): ----- -0.229 ----- 0.491 0.871 ----- RESID 232 (S): 1.033 0.350 ----- -0.682 0.874 ----- RESID 233 (T): 3.724 0.220 ----- -2.174 0.176 ----- RESID 234 (Q): 1.681 0.336 ----- 0.213 1.742 ----- RESID 235 (N): 4.706 0.270 ----- -2.041 0.073 ----- RESID 236 (G): 3.451 ----- ----- -0.650 ----- ----- RESID 237 (P): ----- -0.104 ----- -1.032 0.154 ----- RESID 238 (V): 6.209 0.311 ----- -0.951 0.347 ----- RESID 239 (F): -2.753 0.971 ----- -2.321 3.938 ----- RESID 240 (A): -5.580 -0.006 ----- -0.421 0.549 ----- RESID 241 (K): 0.108 0.508 ----- -0.396 1.188 ----- RESID 242 (A): -3.427 0.269 ----- 0.617 -0.026 ----- RESID 243 (I): 0.158 0.020 ----- 0.320 0.590 ----- RESID 244 (Q): 1.500 -0.187 ----- 0.284 -0.113 ----- RESID 245 (K): 1.964 -0.371 ----- -0.147 0.551 ----- RESID 246 (R): 1.732 0.013 ----- 0.524 0.871 ----- RESID 247 (V): ----- -0.008 ----- 1.445 ----- ----- RESID 248 (P): ----- -0.250 ----- -0.811 1.106 ----- RESID 249 (C): ----- -0.161 ----- -1.051 4.298 ----- RESID 250 (A): ----- -0.151 ----- 1.622 0.747 ----- RESID 251 (Y): -4.601 -0.175 ----- 1.188 -1.136 ----- RESID 252 (D): -0.447 0.198 ----- -2.380 -1.379 ----- RESID 253 (K): -2.717 -0.259 ----- 0.473 -1.610 ----- RESID 254 (T): -2.954 -0.058 ----- 0.240 0.511 ----- RESID 255 (A): -1.159 -0.336 ----- 1.060 1.186 ----- RESID 256 (L): -2.592 -0.071 ----- -0.171 1.497 ----- RESID 257 (A): 0.175 -0.272 ----- -0.102 -0.364 ----- RESID 258 (L): -4.641 0.098 ----- 0.284 0.595 ----- RESID 259 (E): 6.028 -0.135 ----- -1.608 -1.488 ----- RESID 260 (V): 3.538 -1.406 ----- 4.379 -2.040 ----- RESID 261 (G): -1.145 ----- ----- -0.227 ----- ----- RESID 262 (D): 3.771 -0.440 ----- 3.698 -0.996 ----- RESID 263 (I): 2.034 -0.051 ----- 0.167 -1.266 ----- RESID 264 (V): -0.457 0.376 ----- -1.948 2.461 ----- RESID 265 (K): -0.554 0.102 ----- -1.080 2.108 ----- RESID 266 (V): 7.399 -0.138 ----- 3.727 -2.659 ----- RESID 267 (T): -2.008 0.247 ----- 0.986 -1.094 ----- RESID 268 (R): -2.905 -0.138 ----- 2.130 2.779 ----- RESID 269 (M): 3.992 -1.296 ----- -0.726 -0.369 ----- RESID 270 (N): -1.042 -0.176 ----- 0.542 0.282 ----- RESID 271 (I): 3.167 -0.044 ----- 1.337 0.123 ----- RESID 272 (N): ----- -0.122 ----- -0.174 -1.296 ----- RESID 273 (G): 0.497 ----- ----- 0.595 ----- ----- RESID 274 (Q): -0.608 0.374 ----- -0.363 0.084 ----- RESID 275 (W): 1.045 0.243 ----- -0.162 1.646 ----- RESID 276 (E): -2.347 -0.004 ----- -0.838 2.473 ----- RESID 277 (G): 0.635 ----- ----- 2.821 ----- ----- RESID 278 (E): -4.249 0.819 ----- -0.686 2.304 ----- RESID 279 (V): -3.384 0.116 ----- 1.403 1.760 ----- RESID 280 (N): -0.971 0.034 ----- 0.145 1.189 ----- RESID 281 (G): -0.111 ----- ----- 0.821 ----- ----- RESID 282 (R): -0.163 0.018 ----- 0.535 0.405 ----- RESID 283 (K): -2.895 0.007 ----- -0.124 1.089 ----- RESID 284 (G): ----- ----- ----- 0.581 ----- ----- RESID 285 (L): -1.172 -0.066 ----- 0.328 1.080 ----- RESID 286 (F): -0.213 -0.011 ----- 0.923 -1.093 ----- RESID 287 (P): ----- 0.580 ----- -0.135 -0.407 ----- RESID 288 (F): ----- -0.681 ----- 1.103 -2.158 ----- RESID 289 (T): 0.095 -0.712 ----- -0.496 1.391 ----- RESID 290 (H): 1.438 -0.629 ----- 0.702 -2.532 ----- RESID 291 (V): -3.963 0.437 ----- -0.873 0.896 ----- RESID 292 (K): -3.648 0.029 ----- 0.214 0.704 ----- RESID 293 (I): 1.576 0.242 ----- 1.502 1.936 ----- RESID 294 (F): -0.939 0.011 ----- 0.647 1.154 ----- RESID 295 (D): 1.287 0.154 ----- -0.836 1.248 ----- RESID 296 (P): ----- -0.088 ----- -0.599 0.085 ----- RESID 297 (Q): 2.457 -0.257 ----- 1.345 1.380 ----- RESID 298 (N): ----- 0.143 ----- -1.139 ----- ----- RESID 299 (P): ----- ----- ----- -0.286 -0.746 ----- RESID 300 (D): 2.734 ----- ----- 1.484 -1.258 ----- RESID 301 (E): 3.628 ----- ----- -0.986 0.999 ----- DATA CS_STAT_INFO N RMS: 3.595 ppm Count: 232 Average Difference: 0.076 +/- 3.602 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 182 Average Difference: -0.020 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.927 ppm Count: 268 Average Difference: 0.172 +/- 1.923 ppm DATA CS_STAT_INFO CB RMS: 1.791 ppm Count: 242 Average Difference: -0.373 +/- 1.756 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.521 4.521 4.785 -0.264 RESID 2 (S): CA 58.326 58.326 57.931 0.395 RESID 2 (S): CB 64.062 64.062 64.764 -0.702 RESID 3 (S): HA 4.465 4.465 4.558 -0.093 RESID 3 (S): CA 58.374 58.374 57.786 0.588 RESID 3 (S): CB 63.920 63.920 63.767 0.153 RESID 4 (A): N 124.841 124.841 123.210 1.631 RESID 4 (A): HA 4.547 4.547 4.295 0.252 RESID 4 (A): CA 52.737 52.737 53.032 -0.295 RESID 4 (A): CB 19.741 19.741 19.136 0.605 RESID 5 (R): N 120.288 120.288 123.824 -3.536 RESID 5 (R): HA 4.524 4.524 4.516 0.008 RESID 5 (R): CA 56.082 56.082 56.336 -0.254 RESID 5 (R): CB 30.695 30.695 32.977 -2.282 RESID 6 (F): N 115.382 115.382 117.149 -1.767 RESID 6 (F): HA 4.786 4.786 4.287 0.499 RESID 6 (F): CA 56.640 56.640 59.511 -2.871 RESID 6 (F): CB 39.544 39.544 39.260 0.284 RESID 7 (D): N 121.822 121.822 119.232 2.590 RESID 7 (D): HA 4.846 4.846 4.883 -0.037 RESID 7 (D): CA 52.327 52.327 53.927 -1.600 RESID 7 (D): CB 41.298 41.298 41.165 0.133 RESID 8 (S): HA 3.950 3.950 4.736 -0.786 RESID 8 (S): CA 61.937 61.937 60.068 1.869 RESID 9 (S): N 114.614 114.614 115.201 -0.587 RESID 9 (S): HA 4.529 4.529 4.437 0.092 RESID 9 (S): CA 59.851 59.851 61.357 -1.506 RESID 9 (S): CB 64.246 64.246 62.992 1.254 RESID 10 (D): N 121.795 121.795 123.576 -1.781 RESID 10 (D): HA 4.730 4.730 4.575 0.155 RESID 10 (D): CA 52.432 52.432 54.578 -2.146 RESID 10 (D): CB 39.607 39.607 41.425 -1.819 RESID 11 (R): N 125.283 125.283 126.562 -1.279 RESID 11 (R): CA 57.384 57.384 58.392 -1.008 RESID 11 (R): CB 29.555 29.555 29.724 -0.169 RESID 12 (S): N 112.165 112.165 109.913 2.252 RESID 12 (S): HA 4.695 4.695 4.219 0.476 RESID 12 (S): CA 60.785 60.785 58.796 1.989 RESID 12 (S): CB 62.889 62.889 61.948 0.941 RESID 13 (A): N 122.212 122.212 121.774 0.438 RESID 13 (A): HA 4.216 4.216 4.503 -0.287 RESID 13 (A): CA 53.562 53.562 53.712 -0.150 RESID 13 (A): CB 19.424 19.424 19.757 -0.333 RESID 14 (W): N 107.511 107.511 112.285 -4.774 RESID 14 (W): HA 4.785 4.785 4.661 0.124 RESID 14 (W): CA 55.212 55.212 55.423 -0.211 RESID 14 (W): CB 32.776 32.776 30.964 1.812 RESID 15 (Y): N 122.295 122.295 123.665 -1.370 RESID 15 (Y): HA 5.436 5.436 4.911 0.525 RESID 15 (Y): CA 56.609 56.609 58.132 -1.523 RESID 15 (Y): CB 36.940 36.940 39.431 -2.491 RESID 16 (M): N 125.885 125.885 125.589 0.296 RESID 16 (M): HA 4.462 4.462 4.494 -0.032 RESID 16 (M): CA 53.449 53.449 53.092 0.357 RESID 16 (M): CB 41.114 41.114 32.027 9.087 RESID 17 (G): N 105.263 105.263 108.101 -2.838 RESID 17 (G): CA 45.803 45.803 45.456 0.347 RESID 18 (P): HA 4.675 4.675 4.371 0.304 RESID 18 (P): CA 63.647 63.647 63.742 -0.095 RESID 18 (P): CB 29.276 29.276 30.594 -1.318 RESID 19 (V): N 125.399 125.399 122.745 2.654 RESID 19 (V): HA 4.011 4.011 4.419 -0.408 RESID 19 (V): CA 62.355 62.355 60.230 2.125 RESID 19 (V): CB 33.468 33.468 35.081 -1.613 RESID 20 (S): N 123.696 123.696 112.660 11.036 RESID 20 (S): HA 4.453 4.453 4.745 -0.292 RESID 20 (S): CA 57.631 57.631 57.289 0.342 RESID 20 (S): CB 65.951 65.951 64.675 1.276 RESID 21 (R): N 122.653 122.653 121.851 0.802 RESID 21 (R): CA 60.111 60.111 59.981 0.130 RESID 21 (R): CB 30.334 30.334 29.556 0.777 RESID 22 (Q): N 116.833 116.833 117.756 -0.923 RESID 22 (Q): HA 4.008 4.008 4.011 -0.003 RESID 22 (Q): CA 59.095 59.095 59.264 -0.169 RESID 22 (Q): CB 29.249 29.249 27.849 1.400 RESID 23 (E): N 122.053 122.053 119.865 2.188 RESID 23 (E): HA 4.037 4.037 3.957 0.080 RESID 23 (E): CA 59.081 59.081 59.110 -0.029 RESID 23 (E): CB 31.896 31.896 29.125 2.771 RESID 24 (A): N 121.674 121.674 122.226 -0.552 RESID 24 (A): HA 3.762 3.762 3.914 -0.152 RESID 24 (A): CA 55.480 55.480 55.539 -0.059 RESID 24 (A): CB 18.163 18.163 18.453 -0.290 RESID 25 (Q): N 116.182 116.182 116.206 -0.024 RESID 25 (Q): HA 3.950 3.950 4.070 -0.120 RESID 25 (Q): CA 59.651 59.651 58.333 1.318 RESID 25 (Q): CB 29.308 29.308 28.458 0.850 RESID 26 (T): N 115.450 115.450 116.280 -0.830 RESID 26 (T): HA 3.920 3.920 4.368 -0.448 RESID 26 (T): CA 66.335 66.335 65.877 0.458 RESID 26 (T): CB 68.876 68.876 68.483 0.393 RESID 27 (R): N 119.096 119.096 120.031 -0.935 RESID 27 (R): HA 4.047 4.047 4.179 -0.132 RESID 27 (R): CA 58.528 58.528 58.399 0.129 RESID 27 (R): CB 30.184 30.184 30.399 -0.215 RESID 28 (L): N 114.483 114.483 115.817 -1.334 RESID 28 (L): HA 4.325 4.325 4.385 -0.060 RESID 28 (L): CA 55.143 55.143 54.159 0.984 RESID 28 (L): CB 44.902 44.902 42.031 2.871 RESID 29 (Q): N 121.312 121.312 119.287 2.025 RESID 29 (Q): HA 3.856 3.856 4.241 -0.385 RESID 29 (Q): CA 57.691 57.691 56.350 1.341 RESID 29 (Q): CB 27.293 27.293 27.715 -0.422 RESID 30 (G): N 116.629 116.629 113.601 3.028 RESID 30 (G): CA 45.491 45.491 45.082 0.409 RESID 31 (Q): N 117.931 117.931 119.762 -1.831 RESID 31 (Q): HA 4.329 4.329 4.370 -0.041 RESID 31 (Q): CA 53.910 53.910 54.522 -0.612 RESID 31 (Q): CB 29.574 29.574 29.671 -0.097 RESID 32 (R): N 124.158 124.158 118.960 5.198 RESID 32 (R): HA 3.940 3.940 4.028 -0.088 RESID 32 (R): CA 56.770 56.770 57.417 -0.647 RESID 32 (R): CB 30.074 30.074 29.789 0.285 RESID 33 (H): N 122.068 122.068 122.614 -0.546 RESID 33 (H): HA 4.627 4.627 4.340 0.287 RESID 33 (H): CA 55.858 55.858 56.183 -0.325 RESID 33 (H): CB 28.648 28.648 30.600 -1.952 RESID 34 (G): N 109.357 109.357 108.496 0.861 RESID 34 (G): CA 45.967 45.967 45.451 0.516 RESID 35 (M): N 125.156 125.156 119.939 5.217 RESID 35 (M): HA 5.750 5.750 5.640 0.110 RESID 35 (M): CA 55.762 55.762 55.245 0.518 RESID 35 (M): CB 32.706 32.706 34.994 -2.288 RESID 36 (F): N 123.311 123.311 115.383 7.928 RESID 36 (F): HA 5.985 5.985 5.809 0.176 RESID 36 (F): CA 55.755 55.755 55.468 0.287 RESID 36 (F): CB 45.197 45.197 42.676 2.521 RESID 37 (L): N 114.733 114.733 116.027 -1.294 RESID 37 (L): HA 4.489 4.489 5.155 -0.666 RESID 37 (L): CA 55.382 55.382 54.516 0.866 RESID 37 (L): CB 44.791 44.791 45.586 -0.794 RESID 38 (V): N 121.122 121.122 122.852 -1.730 RESID 38 (V): HA 5.504 5.504 4.785 0.719 RESID 38 (V): CA 61.316 61.316 61.771 -0.455 RESID 38 (V): CB 33.302 33.302 33.375 -0.073 RESID 39 (R): N 123.982 123.982 126.765 -2.783 RESID 39 (R): HA 5.444 5.444 4.920 0.524 RESID 39 (R): CA 52.558 52.558 53.136 -0.578 RESID 39 (R): CB 34.980 34.980 33.384 1.596 RESID 40 (D): N 122.330 122.330 120.081 2.249 RESID 40 (D): HA 4.785 4.785 4.999 -0.214 RESID 40 (D): CA 55.334 55.334 54.828 0.506 RESID 40 (D): CB 40.650 40.650 42.014 -1.364 RESID 41 (S): N 114.352 114.352 121.128 -6.776 RESID 41 (S): HA 4.506 4.506 4.444 0.062 RESID 41 (S): CA 57.525 57.525 59.242 -1.717 RESID 41 (S): CB 63.706 63.706 63.647 0.059 RESID 42 (S): N 126.932 126.932 122.391 4.541 RESID 42 (S): HA 4.410 4.410 4.646 -0.236 RESID 42 (S): CA 60.362 60.362 60.078 0.284 RESID 42 (S): CB 63.707 63.707 63.155 0.552 RESID 43 (T): HA 4.097 4.097 4.404 -0.307 RESID 43 (T): CA 64.722 64.722 63.233 1.489 RESID 43 (T): CB 69.439 69.439 70.643 -1.204 RESID 44 (C): HA 5.100 5.100 4.963 0.137 RESID 44 (C): CA 51.779 51.779 56.601 -4.822 RESID 44 (C): CB 41.314 41.314 29.645 11.669 RESID 45 (P): HA 4.278 4.278 4.187 0.091 RESID 45 (P): CA 64.151 64.151 64.160 -0.009 RESID 45 (P): CB 31.596 31.596 30.853 0.743 RESID 46 (G): N 114.458 114.458 115.205 -0.747 RESID 46 (G): CA 45.225 45.225 44.713 0.512 RESID 47 (D): N 121.015 121.015 120.918 0.097 RESID 47 (D): HA 5.235 5.235 4.598 0.637 RESID 47 (D): CA 53.591 53.591 54.058 -0.467 RESID 47 (D): CB 41.707 41.707 42.804 -1.097 RESID 48 (Y): N 118.644 118.644 116.514 2.130 RESID 48 (Y): HA 5.431 5.431 5.303 0.128 RESID 48 (Y): CA 56.891 56.891 55.987 0.904 RESID 48 (Y): CB 43.274 43.274 43.048 0.226 RESID 49 (V): N 118.255 118.255 120.561 -2.306 RESID 49 (V): HA 4.800 4.800 4.597 0.203 RESID 49 (V): CA 61.439 61.439 62.185 -0.746 RESID 49 (V): CB 35.388 35.388 33.766 1.622 RESID 50 (L): N 129.274 129.274 131.229 -1.955 RESID 50 (L): HA 5.033 5.033 5.173 -0.140 RESID 50 (L): CA 53.352 53.352 53.748 -0.396 RESID 50 (L): CB 44.062 44.062 42.516 1.546 RESID 51 (S): N 126.789 126.789 124.511 2.278 RESID 51 (S): HA 5.731 5.731 4.906 0.825 RESID 51 (S): CA 58.834 58.834 57.409 1.425 RESID 51 (S): CB 64.977 64.977 63.206 1.771 RESID 52 (V): N 121.777 121.777 126.985 -5.208 RESID 52 (V): HA 5.066 5.066 4.785 0.281 RESID 52 (V): CA 59.535 59.535 60.717 -1.182 RESID 52 (V): CB 36.834 36.834 34.731 2.103 RESID 53 (S): N 120.543 120.543 121.376 -0.833 RESID 53 (S): HA 4.811 4.811 4.837 -0.026 RESID 53 (S): CA 57.496 57.496 56.871 0.625 RESID 53 (S): CB 62.623 62.623 64.629 -2.006 RESID 54 (E): N 132.514 132.514 122.239 10.275 RESID 54 (E): HA 4.250 4.250 4.357 -0.107 RESID 54 (E): CA 56.999 56.999 54.412 2.587 RESID 54 (E): CB 32.556 32.556 34.639 -2.083 RESID 55 (N): N 126.517 126.517 119.031 7.486 RESID 55 (N): HA 4.220 4.220 3.899 0.321 RESID 55 (N): CA 54.770 54.770 53.538 1.232 RESID 55 (N): CB 37.314 37.314 37.327 -0.013 RESID 56 (S): N 111.183 111.183 115.853 -4.670 RESID 56 (S): HA 4.334 4.334 4.116 0.218 RESID 56 (S): CA 59.966 59.966 59.997 -0.031 RESID 56 (S): CB 62.242 62.242 61.664 0.578 RESID 57 (R): N 121.764 121.764 119.231 2.533 RESID 57 (R): HA 5.167 5.167 4.419 0.748 RESID 57 (R): CA 54.550 54.550 55.195 -0.645 RESID 57 (R): CB 31.886 31.886 31.105 0.781 RESID 58 (V): N 121.800 121.800 121.385 0.415 RESID 58 (V): HA 4.768 4.768 4.291 0.477 RESID 58 (V): CA 61.818 61.818 62.528 -0.710 RESID 58 (V): CB 34.135 34.135 31.150 2.985 RESID 59 (S): N 124.047 124.047 122.002 2.045 RESID 59 (S): HA 4.462 4.462 4.453 0.009 RESID 59 (S): CA 56.629 56.629 57.787 -1.158 RESID 59 (S): CB 66.218 66.218 63.527 2.691 RESID 60 (H): N 121.224 121.224 126.302 -5.078 RESID 60 (H): HA 4.885 4.885 4.662 0.223 RESID 60 (H): CA 54.900 54.900 54.937 -0.037 RESID 60 (H): CB 32.331 32.331 28.858 3.473 RESID 61 (Y): N 124.554 124.554 124.176 0.378 RESID 61 (Y): HA 4.655 4.655 4.589 0.066 RESID 61 (Y): CA 57.409 57.409 57.273 0.136 RESID 61 (Y): CB 39.785 39.785 38.415 1.370 RESID 62 (I): N 126.012 126.012 124.721 1.291 RESID 62 (I): HA 4.298 4.298 4.531 -0.233 RESID 62 (I): CA 61.908 61.908 61.748 0.160 RESID 62 (I): CB 38.321 38.321 39.277 -0.956 RESID 63 (I): N 128.058 128.058 128.710 -0.652 RESID 63 (I): HA 4.788 4.788 4.661 0.127 RESID 63 (I): CA 59.629 59.629 60.009 -0.380 RESID 63 (I): CB 39.747 39.747 39.285 0.462 RESID 64 (N): N 123.459 123.459 126.596 -3.137 RESID 64 (N): HA 4.857 4.857 5.289 -0.432 RESID 64 (N): CA 53.736 53.736 52.770 0.966 RESID 64 (N): CB 41.531 41.531 39.955 1.576 RESID 65 (S): N 121.157 121.157 118.501 2.656 RESID 65 (S): HA 4.548 4.548 4.629 -0.081 RESID 65 (S): CA 58.306 58.306 58.007 0.299 RESID 65 (S): CB 62.878 62.878 63.291 -0.413 RESID 66 (L): N 127.550 127.550 129.218 -1.668 RESID 66 (L): HA 4.605 4.605 4.721 -0.116 RESID 66 (L): CA 52.888 52.888 52.325 0.563 RESID 66 (L): CB 41.799 41.799 41.848 -0.049 RESID 68 (N): HA 4.386 4.386 4.599 -0.213 RESID 68 (N): CA 53.365 53.365 52.436 0.929 RESID 68 (N): CB 36.778 36.778 37.364 -0.586 RESID 69 (R): N 111.626 111.626 113.240 -1.614 RESID 69 (R): HA 3.876 3.876 3.705 0.171 RESID 69 (R): CA 57.393 57.393 57.351 0.042 RESID 69 (R): CB 26.665 26.665 26.905 -0.240 RESID 70 (R): N 115.924 115.924 115.510 0.414 RESID 70 (R): HA 4.556 4.556 5.238 -0.682 RESID 70 (R): CA 55.509 55.509 53.630 1.879 RESID 70 (R): CB 31.771 31.771 33.249 -1.478 RESID 71 (F): N 116.464 116.464 118.555 -2.091 RESID 71 (F): HA 5.322 5.322 5.551 -0.229 RESID 71 (F): CA 57.528 57.528 56.533 0.995 RESID 71 (F): CB 44.115 44.115 42.008 2.107 RESID 72 (K): N 123.628 123.628 126.369 -2.741 RESID 72 (K): HA 5.483 5.483 5.157 0.326 RESID 72 (K): CA 54.855 54.855 54.727 0.128 RESID 72 (K): CB 37.710 37.710 34.572 3.138 RESID 73 (I): N 125.100 125.100 129.765 -4.665 RESID 73 (I): HA 4.955 4.955 4.556 0.399 RESID 73 (I): CA 58.935 58.935 60.751 -1.816 RESID 73 (I): CB 40.965 40.965 37.995 2.970 RESID 74 (G): N 117.261 117.261 118.761 -1.500 RESID 74 (G): CA 47.401 47.401 45.502 1.899 RESID 75 (D): N 125.377 125.377 119.555 5.822 RESID 75 (D): HA 4.713 4.713 4.242 0.471 RESID 75 (D): CA 53.815 53.815 56.375 -2.560 RESID 75 (D): CB 41.288 41.288 40.158 1.130 RESID 76 (Q): N 120.368 120.368 121.262 -0.894 RESID 76 (Q): CA 54.254 54.254 56.510 -2.256 RESID 76 (Q): CB 31.248 31.248 28.628 2.620 RESID 77 (E): N 120.435 120.435 123.402 -2.967 RESID 77 (E): CA 54.203 54.203 55.654 -1.451 RESID 77 (E): CB 33.141 33.141 30.394 2.747 RESID 78 (F): N 118.302 118.302 124.370 -6.068 RESID 78 (F): HA 4.652 4.652 4.651 0.001 RESID 78 (F): CA 57.160 57.160 56.487 0.673 RESID 78 (F): CB 45.405 45.405 41.765 3.640 RESID 79 (D): N 119.738 119.738 119.102 0.636 RESID 79 (D): HA 4.462 4.462 4.681 -0.219 RESID 79 (D): CA 56.629 56.629 56.343 0.286 RESID 79 (D): CB 41.697 41.697 41.232 0.465 RESID 80 (H): N 108.093 108.093 111.195 -3.102 RESID 80 (H): HA 5.022 5.022 5.194 -0.172 RESID 80 (H): CA 54.223 54.223 54.531 -0.308 RESID 80 (H): CB 32.205 32.205 31.587 0.618 RESID 81 (L): N 120.710 120.710 120.856 -0.146 RESID 81 (L): HA 3.804 3.804 4.079 -0.275 RESID 81 (L): CA 58.709 58.709 59.746 -1.037 RESID 81 (L): CB 39.646 39.646 40.037 -0.391 RESID 82 (P): HA 4.020 4.020 3.992 0.028 RESID 82 (P): CA 67.025 67.025 64.191 2.834 RESID 82 (P): CB 30.962 30.962 30.616 0.346 RESID 83 (A): N 124.281 124.281 120.096 4.185 RESID 83 (A): HA 4.019 4.019 4.103 -0.084 RESID 83 (A): CA 54.985 54.985 54.006 0.979 RESID 83 (A): CB 18.536 18.536 18.504 0.032 RESID 84 (L): N 123.070 123.070 117.133 5.937 RESID 84 (L): HA 1.917 1.917 2.777 -0.860 RESID 84 (L): CA 58.261 58.261 56.923 1.338 RESID 84 (L): CB 42.544 42.544 40.732 1.812 RESID 85 (L): N 117.940 117.940 118.613 -0.673 RESID 85 (L): HA 3.463 3.463 3.837 -0.374 RESID 85 (L): CA 57.522 57.522 57.282 0.240 RESID 85 (L): CB 41.242 41.242 40.918 0.324 RESID 86 (E): N 115.782 115.782 118.501 -2.719 RESID 86 (E): HA 3.540 3.540 3.745 -0.205 RESID 86 (E): CA 58.943 58.943 58.342 0.602 RESID 86 (E): CB 29.561 29.561 29.178 0.383 RESID 87 (F): N 120.966 120.966 121.511 -0.545 RESID 87 (F): HA 4.122 4.122 4.171 -0.049 RESID 87 (F): CA 62.090 62.090 60.267 1.823 RESID 87 (F): CB 39.310 39.310 39.244 0.066 RESID 88 (Y): N 116.579 116.579 117.220 -0.641 RESID 88 (Y): HA 4.933 4.933 4.054 0.879 RESID 88 (Y): CA 61.333 61.333 58.866 2.467 RESID 88 (Y): CB 36.539 36.539 36.557 -0.018 RESID 89 (K): N 117.844 117.844 120.164 -2.320 RESID 89 (K): HA 4.466 4.466 3.923 0.543 RESID 89 (K): CA 59.486 59.486 58.907 0.579 RESID 89 (K): CB 34.523 34.523 32.244 2.279 RESID 90 (I): N 110.972 110.972 113.936 -2.964 RESID 90 (I): HA 4.181 4.181 3.948 0.233 RESID 90 (I): CA 60.516 60.516 61.473 -0.957 RESID 90 (I): CB 39.979 39.979 38.214 1.765 RESID 91 (H): N 118.555 118.555 118.361 0.194 RESID 91 (H): HA 4.357 4.357 4.318 0.039 RESID 91 (H): CA 55.066 55.066 56.601 -1.535 RESID 91 (H): CB 29.756 29.756 31.683 -1.927 RESID 92 (Y): N 118.135 118.135 115.231 2.904 RESID 92 (Y): HA 4.131 4.131 4.299 -0.168 RESID 92 (Y): CA 58.627 58.627 58.158 0.469 RESID 92 (Y): CB 39.481 39.481 36.248 3.233 RESID 93 (L): N 123.572 123.572 119.702 3.870 RESID 93 (L): HA 4.104 4.104 4.258 -0.154 RESID 93 (L): CA 56.381 56.381 56.717 -0.336 RESID 93 (L): CB 38.896 38.896 41.954 -3.058 RESID 94 (D): N 118.194 118.194 115.523 2.671 RESID 94 (D): HA 4.940 4.940 4.775 0.165 RESID 94 (D): CA 56.235 56.235 55.343 0.892 RESID 94 (D): CB 42.078 42.078 43.561 -1.483 RESID 95 (T): N 104.844 104.844 111.442 -6.598 RESID 95 (T): HA 4.318 4.318 4.677 -0.359 RESID 95 (T): CA 60.756 60.756 60.887 -0.131 RESID 95 (T): CB 71.058 71.058 69.821 1.237 RESID 96 (T): N 116.785 116.785 115.512 1.273 RESID 96 (T): HA 5.129 5.129 4.810 0.319 RESID 96 (T): CA 60.762 60.762 62.872 -2.110 RESID 96 (T): CB 71.425 71.425 71.462 -0.037 RESID 97 (T): N 114.324 114.324 112.748 1.576 RESID 97 (T): CA 60.383 60.383 62.839 -2.456 RESID 97 (T): CB 70.415 70.415 68.124 2.291 RESID 98 (L): N 116.669 116.669 121.298 -4.629 RESID 98 (L): HA 4.250 4.250 4.352 -0.102 RESID 98 (L): CA 54.914 54.914 54.818 0.096 RESID 98 (L): CB 41.172 41.172 41.480 -0.308 RESID 99 (I): N 122.921 122.921 124.330 -1.409 RESID 99 (I): HA 4.415 4.415 4.236 0.179 RESID 99 (I): CA 62.183 62.183 62.573 -0.390 RESID 99 (I): CB 40.252 40.252 39.686 0.566 RESID 100 (E): N 114.120 114.120 114.034 0.086 RESID 100 (E): CA 52.910 52.910 53.548 -0.638 RESID 100 (E): CB 31.155 31.155 30.679 0.476 RESID 101 (P): HA 4.952 4.952 3.413 1.539 RESID 101 (P): CA 53.312 53.312 61.865 -8.553 RESID 101 (P): CB 31.598 31.598 31.724 -0.126 RESID 102 (A): N 125.844 125.844 121.858 3.986 RESID 102 (A): HA 4.516 4.516 4.248 0.268 RESID 102 (A): CA 49.852 49.852 49.482 0.370 RESID 102 (A): CB 17.829 17.829 18.587 -0.758 RESID 103 (P): HA 4.283 4.283 4.239 0.044 RESID 103 (P): CA 62.435 62.435 62.856 -0.421 RESID 103 (P): CB 32.145 32.145 29.970 2.175 RESID 104 (R): HA 4.004 4.004 3.734 0.270 RESID 104 (R): CA 56.660 56.660 58.856 -2.196 RESID 106 (P): CA 57.867 57.867 62.839 -4.972 RESID 106 (P): CB 31.942 31.942 30.473 1.469 RESID 107 (S): N 121.197 121.197 113.991 7.206 RESID 107 (S): CA 61.772 61.772 58.114 3.658 RESID 107 (S): CB 63.234 63.234 61.621 1.613 RESID 109 (P): CA 62.638 62.638 63.936 -1.298 RESID 109 (P): CB 30.970 30.970 30.902 0.068 RESID 110 (M): N 120.729 120.729 123.651 -2.922 RESID 110 (M): CA 55.310 55.310 55.886 -0.576 RESID 110 (M): CB 32.202 32.202 33.997 -1.795 RESID 111 (G): N 110.164 110.164 107.960 2.204 RESID 111 (G): CA 44.951 44.951 44.768 0.183 RESID 112 (S): N 116.751 116.751 119.054 -2.303 RESID 112 (S): CA 55.948 55.948 58.120 -2.172 RESID 112 (S): CB 62.745 62.745 63.562 -0.817 RESID 114 (S): N 119.093 119.093 114.383 4.710 RESID 114 (S): CA 58.005 58.005 58.905 -0.900 RESID 114 (S): CB 63.169 63.169 63.410 -0.241 RESID 115 (A): N 126.823 126.823 123.031 3.792 RESID 115 (A): CA 51.561 51.561 54.787 -3.226 RESID 115 (A): CB 17.714 17.714 17.706 0.008 RESID 120 (T): N 113.858 113.858 113.692 0.166 RESID 120 (T): CA 61.215 61.215 61.466 -0.251 RESID 120 (T): CB 69.508 69.508 68.239 1.269 RESID 121 (A): N 125.807 125.807 129.769 -3.962 RESID 121 (A): CA 52.281 52.281 51.384 0.897 RESID 121 (A): CB 18.623 18.623 20.444 -1.821 RESID 123 (D): N 120.411 120.411 118.337 2.074 RESID 123 (D): CA 54.167 54.167 55.888 -1.721 RESID 123 (D): CB 40.695 40.695 40.961 -0.266 RESID 124 (N): N 118.149 118.149 117.028 1.121 RESID 124 (N): CA 52.771 52.771 53.236 -0.465 RESID 124 (N): CB 38.304 38.304 38.800 -0.496 RESID 125 (L): N 121.358 121.358 122.647 -1.289 RESID 125 (L): CA 54.428 54.428 55.750 -1.322 RESID 125 (L): CB 41.350 41.350 39.002 2.348 RESID 126 (E): N 122.408 122.408 119.555 2.853 RESID 126 (E): CA 54.855 54.855 55.874 -1.019 RESID 126 (E): CB 30.472 30.472 32.028 -1.556 RESID 127 (Y): N 122.790 122.790 119.997 2.793 RESID 127 (Y): CA 56.528 56.528 57.002 -0.474 RESID 127 (Y): CB 40.982 40.982 40.326 0.656 RESID 128 (V): N 112.454 112.454 124.525 -12.071 RESID 128 (V): CA 57.940 57.940 60.857 -2.917 RESID 128 (V): CB 34.935 34.935 35.535 -0.599 RESID 129 (R): N 120.378 120.378 125.223 -4.845 RESID 129 (R): CA 52.534 52.534 54.376 -1.842 RESID 129 (R): CB 32.942 32.942 33.460 -0.518 RESID 130 (T): N 116.642 116.642 112.528 4.114 RESID 130 (T): CA 60.618 60.618 60.391 0.227 RESID 130 (T): CB 69.170 69.170 71.007 -1.837 RESID 131 (L): N 122.909 122.909 122.644 0.265 RESID 131 (L): CA 55.122 55.122 55.688 -0.565 RESID 131 (L): CB 43.108 43.108 42.943 0.165 RESID 132 (Y): N 112.904 112.904 119.635 -6.731 RESID 132 (Y): CA 54.230 54.230 60.405 -6.175 RESID 132 (Y): CB 42.672 42.672 39.028 3.644 RESID 133 (D): N 118.068 118.068 119.802 -1.734 RESID 133 (D): CA 54.351 54.351 55.497 -1.146 RESID 133 (D): CB 41.241 41.241 39.633 1.608 RESID 134 (F): N 121.035 121.035 123.512 -2.477 RESID 134 (F): CA 52.552 52.552 54.968 -2.417 RESID 134 (F): CB 41.217 41.217 42.733 -1.516 RESID 137 (N): N 119.181 119.181 116.196 2.985 RESID 137 (N): CA 44.670 44.670 54.129 -9.459 RESID 138 (D): N 120.719 120.719 116.376 4.343 RESID 138 (D): CA 52.992 52.992 55.361 -2.369 RESID 139 (A): N 124.259 124.259 121.600 2.659 RESID 139 (A): CA 54.513 54.513 54.556 -0.043 RESID 139 (A): CB 18.045 18.045 18.054 -0.009 RESID 140 (E): N 115.408 115.408 117.783 -2.375 RESID 140 (E): CA 56.181 56.181 56.512 -0.331 RESID 140 (E): CB 28.619 28.619 31.602 -2.983 RESID 141 (D): N 121.886 121.886 117.618 4.268 RESID 141 (D): CA 54.736 54.736 52.365 2.371 RESID 141 (D): CB 41.305 41.305 42.531 -1.226 RESID 142 (L): N 127.676 127.676 123.195 4.481 RESID 142 (L): CA 50.955 50.955 52.066 -1.111 RESID 142 (L): CB 42.343 42.343 43.859 -1.516 RESID 144 (F): N 114.466 114.466 122.165 -7.699 RESID 144 (F): CA 55.543 55.543 55.286 0.257 RESID 144 (F): CB 40.581 40.581 40.843 -0.262 RESID 145 (K): N 121.343 121.343 118.732 2.611 RESID 145 (K): CA 53.043 53.043 54.130 -1.087 RESID 145 (K): CB 33.804 33.804 34.715 -0.911 RESID 146 (K): N 123.398 123.398 118.432 4.966 RESID 146 (K): CA 57.883 57.883 56.456 1.427 RESID 146 (K): CB 32.008 32.008 32.038 -0.030 RESID 148 (E): N 121.385 121.385 120.635 0.750 RESID 148 (E): CA 56.867 56.867 54.318 2.549 RESID 148 (E): CB 31.649 31.649 31.616 0.033 RESID 149 (I): N 120.191 120.191 121.774 -1.583 RESID 149 (I): CA 58.621 58.621 59.411 -0.790 RESID 149 (I): CB 36.952 36.952 37.894 -0.942 RESID 150 (L): N 126.835 126.835 124.682 2.153 RESID 150 (L): CA 51.967 51.967 52.850 -0.883 RESID 150 (L): CB 44.182 44.182 45.137 -0.955 RESID 152 (I): N 125.048 125.048 128.343 -3.295 RESID 152 (I): CA 58.331 58.331 59.955 -1.624 RESID 152 (I): CB 34.093 34.093 34.745 -0.652 RESID 154 (E): N 117.382 117.382 116.716 0.666 RESID 154 (E): CA 55.289 55.289 54.770 0.519 RESID 154 (E): CB 32.842 32.842 33.144 -0.302 RESID 155 (K): N 121.274 121.274 123.752 -2.478 RESID 155 (K): CA 53.022 53.022 52.587 0.436 RESID 155 (K): CB 32.663 32.663 33.302 -0.639 RESID 157 (E): CA 53.785 53.785 54.392 -0.607 RESID 157 (E): CB 32.685 32.685 31.682 1.003 RESID 158 (E): N 117.530 117.530 119.289 -1.759 RESID 158 (E): CA 59.044 59.044 58.300 0.744 RESID 158 (E): CB 29.706 29.706 30.194 -0.488 RESID 159 (Q): N 110.990 110.990 117.014 -6.024 RESID 159 (Q): CA 54.942 54.942 56.730 -1.788 RESID 159 (Q): CB 28.572 28.572 29.810 -1.238 RESID 160 (W): N 120.001 120.001 118.778 1.223 RESID 160 (W): CA 56.175 56.175 56.076 0.099 RESID 160 (W): CB 31.796 31.796 32.051 -0.255 RESID 161 (W): N 120.704 120.704 122.317 -1.613 RESID 161 (W): CA 51.889 51.889 54.449 -2.560 RESID 161 (W): CB 32.772 32.772 32.043 0.729 RESID 162 (S): N 115.780 115.780 120.318 -4.538 RESID 162 (S): CA 57.011 57.011 58.505 -1.494 RESID 162 (S): CB 63.948 63.948 62.799 1.149 RESID 163 (A): N 130.675 130.675 127.842 2.833 RESID 163 (A): CA 50.029 50.029 50.320 -0.291 RESID 163 (A): CB 25.500 25.500 21.936 3.564 RESID 164 (R): N 117.594 117.594 119.487 -1.893 RESID 164 (R): CA 52.975 52.975 53.860 -0.885 RESID 164 (R): CB 34.260 34.260 31.774 2.486 RESID 165 (N): N 123.886 123.886 122.423 1.463 RESID 165 (N): CA 50.332 50.332 53.149 -2.817 RESID 165 (N): CB 39.487 39.487 39.917 -0.430 RESID 166 (K): N 118.469 118.469 122.927 -4.458 RESID 166 (K): CA 58.430 58.430 58.747 -0.317 RESID 166 (K): CB 30.918 30.918 32.233 -1.315 RESID 167 (D): N 118.177 118.177 115.227 2.950 RESID 167 (D): CA 54.212 54.212 54.274 -0.062 RESID 167 (D): CB 41.178 41.178 41.201 -0.023 RESID 168 (G): N 107.922 107.922 108.078 -0.156 RESID 168 (G): CA 44.783 44.783 45.102 -0.319 RESID 169 (R): N 124.284 124.284 122.278 2.006 RESID 169 (R): CA 56.106 56.106 55.110 0.996 RESID 169 (R): CB 29.648 29.648 33.796 -4.148 RESID 171 (G): N 112.491 112.491 113.404 -0.913 RESID 171 (G): CA 45.361 45.361 44.210 1.151 RESID 172 (M): N 117.288 117.288 120.209 -2.921 RESID 172 (M): CA 53.536 53.536 57.356 -3.820 RESID 172 (M): CB 30.838 30.838 33.409 -2.571 RESID 173 (I): N 113.348 113.348 117.862 -4.514 RESID 173 (I): CA 56.284 56.284 57.704 -1.420 RESID 173 (I): CB 40.870 40.870 40.381 0.489 RESID 174 (P): CA 66.290 66.290 61.314 4.976 RESID 174 (P): CB 28.993 28.993 30.694 -1.701 RESID 175 (V): N 127.997 127.997 125.550 2.447 RESID 175 (V): CA 59.356 59.356 67.288 -7.932 RESID 177 (Y): N 115.832 115.832 114.763 1.069 RESID 177 (Y): CA 56.756 56.756 56.281 0.475 RESID 177 (Y): CB 37.507 37.507 38.492 -0.985 RESID 178 (V): N 111.416 111.416 114.085 -2.669 RESID 178 (V): CA 58.307 58.307 59.180 -0.873 RESID 178 (V): CB 34.602 34.602 34.482 0.120 RESID 179 (E): N 118.608 118.608 121.244 -2.636 RESID 179 (E): CA 53.114 53.114 54.978 -1.864 RESID 179 (E): CB 32.712 32.712 30.271 2.441 RESID 180 (K): N 124.230 124.230 117.915 6.315 RESID 180 (K): CA 57.318 57.318 56.057 1.261 RESID 180 (K): CB 31.675 31.675 32.839 -1.164 RESID 181 (L): N 125.291 125.291 122.015 3.276 RESID 181 (L): CA 54.470 54.470 56.671 -2.201 RESID 181 (L): CB 41.625 41.625 42.107 -0.482 RESID 182 (V): N 123.378 123.378 117.429 5.949 RESID 182 (V): CA 61.613 61.613 61.292 0.320 RESID 182 (V): CB 32.085 32.085 33.858 -1.773 RESID 183 (R): N 125.862 125.862 125.946 -0.084 RESID 183 (R): CA 57.801 57.801 56.447 1.354 RESID 183 (R): CB 30.091 30.091 32.043 -1.952 RESID 185 (S): N 116.511 116.511 119.449 -2.938 RESID 185 (S): CA 58.428 58.428 61.088 -2.660 RESID 185 (S): CB 69.737 69.737 61.606 8.131 RESID 190 (H): CA 54.229 54.229 56.115 -1.886 RESID 190 (H): CB 35.112 35.112 31.347 3.765 RESID 191 (G): N 109.535 109.535 108.170 1.365 RESID 191 (G): CA 45.227 45.227 44.640 0.587 RESID 192 (N): N 118.891 118.891 122.711 -3.820 RESID 192 (N): HA 4.312 4.312 4.585 -0.273 RESID 192 (N): CA 57.787 57.787 53.446 4.341 RESID 193 (R): N 120.781 120.781 119.539 1.242 RESID 197 (S): HA 4.382 4.382 4.263 0.119 RESID 197 (S): CA 58.661 58.661 60.639 -1.978 RESID 197 (S): CB 62.966 62.966 63.000 -0.034 RESID 198 (Y): N 121.459 121.459 117.739 3.720 RESID 198 (Y): HA 4.544 4.544 4.582 -0.038 RESID 198 (Y): CA 58.061 58.061 56.415 1.646 RESID 198 (Y): CB 38.732 38.732 37.091 1.641 RESID 199 (G): N 110.072 110.072 108.312 1.760 RESID 199 (G): CA 45.218 45.218 44.501 0.717 RESID 200 (I): N 121.539 121.539 120.027 1.512 RESID 200 (I): CA 58.102 58.102 58.308 -0.206 RESID 200 (I): CB 37.760 37.760 38.203 -0.443 RESID 201 (P): CA 53.893 53.893 62.561 -8.668 RESID 201 (P): CB 29.042 29.042 32.401 -3.359 RESID 202 (E): N 122.461 122.461 123.874 -1.413 RESID 202 (E): CA 62.490 62.490 52.733 9.757 RESID 202 (E): CB 31.170 31.170 30.677 0.493 RESID 203 (P): CA 62.803 62.803 63.902 -1.099 RESID 203 (P): CB 31.220 31.220 31.814 -0.595 RESID 204 (A): N 123.314 123.314 125.609 -2.295 RESID 204 (A): HA 4.182 4.182 4.099 0.083 RESID 204 (A): CA 52.675 52.675 52.863 -0.188 RESID 204 (A): CB 19.451 19.451 17.245 2.206 RESID 205 (H): N 117.874 117.874 117.383 0.491 RESID 209 (Q): N 119.785 119.785 119.638 0.147 RESID 209 (Q): CA 61.474 61.474 55.230 6.244 RESID 209 (Q): CB 32.039 32.039 31.178 0.861 RESID 210 (P): HA 4.338 4.338 4.569 -0.231 RESID 210 (P): CA 63.538 63.538 62.596 0.942 RESID 211 (Q): N 119.284 119.284 116.448 2.836 RESID 211 (Q): HA 4.377 4.377 4.502 -0.125 RESID 211 (Q): CA 55.859 55.859 55.186 0.673 RESID 211 (Q): CB 29.577 29.577 31.372 -1.795 RESID 212 (T): CB 69.890 69.890 70.246 -0.356 RESID 213 (T): N 108.487 108.487 117.168 -8.681 RESID 213 (T): CA 61.236 61.236 63.570 -2.334 RESID 213 (T): CB 69.091 69.091 67.751 1.340 RESID 214 (T): N 119.432 119.432 122.493 -3.061 RESID 214 (T): CA 59.425 59.425 60.071 -0.646 RESID 214 (T): CB 69.251 69.251 69.152 0.099 RESID 215 (P): HA 4.361 4.361 4.525 -0.164 RESID 215 (P): CA 63.320 63.320 62.535 0.785 RESID 215 (P): CB 31.918 31.918 31.432 0.486 RESID 216 (L): N 121.605 121.605 124.666 -3.061 RESID 216 (L): CA 52.203 52.203 51.296 0.907 RESID 216 (L): CB 42.451 42.451 44.508 -2.057 RESID 217 (P): HA 4.398 4.398 4.591 -0.193 RESID 217 (P): CA 62.984 62.984 63.060 -0.076 RESID 217 (P): CB 31.968 31.968 29.957 2.011 RESID 218 (A): N 124.044 124.044 124.044 0.000 RESID 218 (A): HA 4.309 4.309 4.512 -0.203 RESID 218 (A): CA 52.379 52.379 53.223 -0.844 RESID 218 (A): CB 19.245 19.245 20.901 -1.656 RESID 219 (V): N 118.897 118.897 119.489 -0.592 RESID 219 (V): HA 4.142 4.142 4.163 -0.021 RESID 219 (V): CA 62.102 62.102 63.292 -1.190 RESID 219 (V): CB 32.923 32.923 29.026 3.897 RESID 220 (S): N 119.045 119.045 118.827 0.218 RESID 220 (S): HA 4.435 4.435 4.493 -0.058 RESID 220 (S): CA 58.436 58.436 58.717 -0.281 RESID 220 (S): CB 63.938 63.938 63.828 0.111 RESID 221 (G): N 110.998 110.998 111.020 -0.022 RESID 221 (G): CA 45.286 45.286 45.383 -0.097 RESID 222 (S): N 115.516 115.516 116.327 -0.811 RESID 222 (S): HA 4.763 4.763 4.919 -0.156 RESID 222 (S): CA 56.407 56.407 55.531 0.876 RESID 222 (S): CB 64.090 64.090 65.499 -1.409 RESID 223 (P): HA 4.417 4.417 4.451 -0.034 RESID 223 (P): CA 63.805 63.805 63.037 0.768 RESID 223 (P): CB 32.081 32.081 32.427 -0.346 RESID 224 (G): N 109.177 109.177 105.910 3.267 RESID 224 (G): CA 45.182 45.182 44.929 0.253 RESID 225 (A): N 123.624 123.624 121.024 2.600 RESID 225 (A): CA 51.878 51.878 53.672 -1.794 RESID 225 (A): CB 19.169 19.169 18.979 0.190 RESID 226 (A): N 123.209 123.209 119.013 4.196 RESID 226 (A): HA 4.350 4.350 4.338 0.012 RESID 226 (A): CA 52.535 52.535 51.906 0.630 RESID 226 (A): CB 19.171 19.171 19.470 -0.299 RESID 227 (I): N 120.082 120.082 122.403 -2.321 RESID 227 (I): HA 4.177 4.177 4.225 -0.048 RESID 227 (I): CA 61.018 61.018 61.518 -0.500 RESID 227 (I): CB 38.872 38.872 38.606 0.266 RESID 228 (T): N 117.201 117.201 119.638 -2.437 RESID 228 (T): HA 4.187 4.187 4.611 -0.424 RESID 228 (T): CA 57.639 57.639 59.828 -2.189 RESID 228 (T): CB 69.945 69.945 70.752 -0.807 RESID 229 (P): HA 4.409 4.409 4.607 -0.198 RESID 229 (P): CA 62.815 62.815 63.757 -0.942 RESID 229 (P): CB 32.179 32.179 31.764 0.416 RESID 230 (L): N 123.595 123.595 117.387 6.208 RESID 230 (L): HA 4.595 4.595 4.874 -0.279 RESID 230 (L): CA 53.030 53.030 51.831 1.199 RESID 230 (L): CB 41.725 41.725 42.146 -0.421 RESID 231 (P): HA 4.424 4.424 4.589 -0.165 RESID 231 (P): CA 63.144 63.144 62.684 0.461 RESID 231 (P): CB 32.082 32.082 32.478 -0.396 RESID 232 (S): N 115.140 115.140 114.088 1.052 RESID 232 (S): HA 4.492 4.492 4.436 0.056 RESID 232 (S): CA 58.152 58.152 57.559 0.594 RESID 232 (S): CB 64.017 64.017 64.706 -0.688 RESID 233 (T): N 115.138 115.138 116.967 -1.829 RESID 233 (T): HA 4.403 4.403 4.157 0.246 RESID 233 (T): CA 61.889 61.889 63.492 -1.603 RESID 233 (T): CB 69.451 69.451 69.478 -0.027 RESID 234 (Q): N 122.022 122.022 126.022 -4.000 RESID 234 (Q): HA 4.295 4.295 4.275 0.020 RESID 234 (Q): CA 56.382 56.382 56.333 0.049 RESID 234 (Q): CB 29.506 29.506 30.649 -1.143 RESID 235 (N): N 119.590 119.590 117.465 2.125 RESID 235 (N): HA 4.775 4.775 4.215 0.560 RESID 235 (N): CA 53.191 53.191 54.392 -1.201 RESID 235 (N): CB 39.307 39.307 37.022 2.285 RESID 236 (G): N 109.407 109.407 107.749 1.658 RESID 236 (G): CA 44.727 44.727 44.464 0.263 RESID 237 (P): HA 4.398 4.398 4.398 0.000 RESID 237 (P): CA 62.860 62.860 62.707 0.153 RESID 237 (P): CB 32.417 32.417 31.821 0.596 RESID 238 (V): N 120.579 120.579 124.802 -4.223 RESID 238 (V): HA 4.195 4.195 3.981 0.214 RESID 238 (V): CA 61.173 61.173 61.892 -0.720 RESID 238 (V): CB 34.301 34.301 32.980 1.321 RESID 239 (F): N 123.541 123.541 124.939 -1.398 RESID 239 (F): HA 5.488 5.488 5.024 0.464 RESID 239 (F): CA 57.022 57.022 57.413 -0.391 RESID 239 (F): CB 42.509 42.509 39.387 3.122 RESID 240 (A): N 120.910 120.910 126.364 -5.454 RESID 240 (A): HA 5.246 5.246 5.508 -0.262 RESID 240 (A): CA 50.223 50.223 50.089 0.134 RESID 240 (A): CB 23.672 23.672 23.052 0.621 RESID 241 (K): N 121.243 121.243 120.641 0.602 RESID 241 (K): HA 5.381 5.381 5.674 -0.293 RESID 241 (K): CA 53.648 53.648 53.702 -0.054 RESID 241 (K): CB 35.387 35.387 34.785 0.602 RESID 242 (A): N 126.865 126.865 127.573 -0.708 RESID 242 (A): HA 4.777 4.777 4.559 0.218 RESID 242 (A): CA 52.722 52.722 51.768 0.954 RESID 242 (A): CB 19.246 19.246 19.513 -0.267 RESID 243 (I): N 118.787 118.787 117.177 1.610 RESID 243 (I): HA 4.454 4.454 4.373 0.081 RESID 243 (I): CA 60.613 60.613 61.166 -0.553 RESID 243 (I): CB 39.232 39.232 38.493 0.739 RESID 244 (Q): N 121.635 121.635 119.400 2.235 RESID 244 (Q): HA 4.283 4.283 4.386 -0.103 RESID 244 (Q): CA 54.750 54.750 54.486 0.264 RESID 244 (Q): CB 32.262 32.262 33.034 -0.772 RESID 245 (K): N 124.348 124.348 123.663 0.685 RESID 245 (K): HA 3.962 3.962 4.254 -0.292 RESID 245 (K): CA 56.413 56.413 56.315 0.098 RESID 245 (K): CB 33.822 33.822 32.409 1.413 RESID 246 (R): N 127.188 127.188 129.330 -2.142 RESID 246 (R): HA 4.662 4.662 4.601 0.061 RESID 246 (R): CA 56.006 56.006 55.742 0.264 RESID 246 (R): CB 32.987 32.987 32.608 0.379 RESID 247 (V): HA 4.518 4.518 4.599 -0.081 RESID 247 (V): CA 59.559 59.559 58.324 1.235 RESID 248 (P): HA 4.329 4.329 4.426 -0.097 RESID 248 (P): CA 62.064 62.064 63.239 -1.175 RESID 248 (P): CB 33.002 33.002 31.738 1.264 RESID 249 (C): HA 4.260 4.260 4.269 -0.009 RESID 249 (C): CA 55.886 55.886 57.885 -1.999 RESID 249 (C): CB 34.146 34.146 29.143 5.003 RESID 250 (A): HA 3.927 3.927 4.070 -0.143 RESID 250 (A): CA 54.881 54.881 54.605 0.276 RESID 250 (A): CB 18.442 18.442 18.792 -0.350 RESID 251 (Y): N 110.680 110.680 112.067 -1.387 RESID 251 (Y): HA 4.490 4.490 4.854 -0.364 RESID 251 (Y): CA 56.770 56.770 55.333 1.437 RESID 251 (Y): CB 37.208 37.208 38.508 -1.300 RESID 252 (D): N 121.861 121.861 122.755 -0.894 RESID 252 (D): HA 4.760 4.760 4.808 -0.048 RESID 252 (D): CA 52.807 52.807 53.789 -0.982 RESID 252 (D): CB 40.449 40.449 41.019 -0.570 RESID 253 (K): N 123.166 123.166 122.545 0.621 RESID 253 (K): HA 4.265 4.265 4.239 0.026 RESID 253 (K): CA 57.598 57.598 57.513 0.085 RESID 253 (K): CB 32.102 32.102 32.831 -0.729 RESID 254 (T): N 108.359 108.359 108.452 -0.093 RESID 254 (T): HA 4.514 4.514 4.397 0.117 RESID 254 (T): CA 61.588 61.588 61.115 0.473 RESID 254 (T): CB 69.820 69.820 68.794 1.026 RESID 255 (A): N 124.773 124.773 124.627 0.146 RESID 255 (A): HA 4.511 4.511 4.822 -0.311 RESID 255 (A): CA 51.921 51.921 50.408 1.513 RESID 255 (A): CB 20.296 20.296 20.055 0.241 RESID 256 (L): N 124.291 124.291 126.177 -1.886 RESID 256 (L): HA 4.328 4.328 4.487 -0.159 RESID 256 (L): CA 54.102 54.102 54.054 0.048 RESID 256 (L): CB 44.665 44.665 43.877 0.788 RESID 257 (A): N 129.605 129.605 129.859 -0.254 RESID 257 (A): HA 4.446 4.446 4.474 -0.028 RESID 257 (A): CA 51.731 51.731 52.032 -0.301 RESID 257 (A): CB 19.140 19.140 18.654 0.486 RESID 258 (L): N 119.314 119.314 126.505 -7.191 RESID 258 (L): HA 4.783 4.783 4.704 0.079 RESID 258 (L): CA 53.748 53.748 54.152 -0.404 RESID 258 (L): CB 46.415 46.415 44.691 1.724 RESID 259 (E): N 123.840 123.840 125.595 -1.755 RESID 259 (E): HA 4.437 4.437 4.375 0.062 RESID 259 (E): CA 53.556 53.556 55.568 -2.012 RESID 259 (E): CB 31.199 31.199 30.445 0.754 RESID 260 (V): N 122.142 122.142 113.805 8.337 RESID 260 (V): HA 2.925 2.925 4.695 -1.770 RESID 260 (V): CA 65.971 65.971 60.172 5.798 RESID 260 (V): CB 30.788 30.788 33.135 -2.347 RESID 261 (G): N 116.007 116.007 115.536 0.471 RESID 261 (G): CA 44.670 44.670 45.168 -0.498 RESID 262 (D): N 121.962 121.962 120.337 1.625 RESID 262 (D): HA 4.410 4.410 4.962 -0.552 RESID 262 (D): CA 55.989 55.989 52.170 3.819 RESID 262 (D): CB 41.819 41.819 42.962 -1.143 RESID 263 (I): N 121.474 121.474 122.006 -0.532 RESID 263 (I): HA 4.691 4.691 4.949 -0.258 RESID 263 (I): CA 60.106 60.106 59.518 0.588 RESID 263 (I): CB 36.987 36.987 38.562 -1.575 RESID 264 (V): N 128.739 128.739 128.524 0.215 RESID 264 (V): HA 4.338 4.338 4.382 -0.044 RESID 264 (V): CA 60.119 60.119 61.169 -1.050 RESID 264 (V): CB 34.541 34.541 33.368 1.173 RESID 265 (K): N 128.128 128.128 129.918 -1.790 RESID 265 (K): HA 4.343 4.343 4.358 -0.015 RESID 265 (K): CA 55.549 55.549 55.925 -0.376 RESID 265 (K): CB 33.148 33.148 32.620 0.528 RESID 266 (V): N 129.602 129.602 127.019 2.583 RESID 266 (V): HA 4.316 4.316 5.056 -0.740 RESID 266 (V): CA 63.648 63.648 59.351 4.297 RESID 266 (V): CB 31.499 31.499 35.337 -3.838 RESID 267 (T): N 120.014 120.014 121.445 -1.431 RESID 267 (T): HA 4.297 4.297 4.414 -0.117 RESID 267 (T): CA 62.574 62.574 63.041 -0.467 RESID 267 (T): CB 68.707 68.707 70.033 -1.326 RESID 268 (R): N 120.869 120.869 122.356 -1.487 RESID 268 (R): HA 4.257 4.257 4.267 -0.010 RESID 268 (R): CA 57.117 57.117 55.722 1.395 RESID 268 (R): CB 33.829 33.829 30.924 2.905 RESID 269 (M): N 125.443 125.443 121.806 3.637 RESID 269 (M): HA 3.196 3.196 3.655 -0.459 RESID 269 (M): CA 53.970 53.970 53.168 0.802 RESID 269 (M): CB 32.676 32.676 33.371 -0.695 RESID 270 (N): N 119.118 119.118 125.396 -6.278 RESID 270 (N): HA 4.634 4.634 4.713 -0.079 RESID 270 (N): CA 53.644 53.644 55.131 -1.487 RESID 270 (N): CB 39.845 39.845 39.226 0.619 RESID 271 (I): N 122.517 122.517 118.852 3.665 RESID 271 (I): HA 4.108 4.108 3.837 0.271 RESID 271 (I): CA 62.604 62.604 62.318 0.286 RESID 271 (I): CB 38.198 38.198 36.646 1.552 RESID 272 (N): HA 4.527 4.527 4.509 0.018 RESID 272 (N): CA 53.225 53.225 53.464 -0.239 RESID 272 (N): CB 37.565 37.565 38.115 -0.550 RESID 273 (G): N 107.075 107.075 104.705 2.370 RESID 273 (G): CA 45.635 45.635 45.135 0.500 RESID 274 (Q): N 120.689 120.689 117.529 3.160 RESID 274 (Q): HA 4.551 4.551 3.997 0.554 RESID 274 (Q): CA 54.556 54.556 56.513 -1.957 RESID 274 (Q): CB 28.572 28.572 27.665 0.907 RESID 275 (W): N 125.527 125.527 125.667 -0.140 RESID 275 (W): HA 4.853 4.853 5.082 -0.229 RESID 275 (W): CA 54.454 54.454 55.438 -0.984 RESID 275 (W): CB 32.069 32.069 29.842 2.227 RESID 276 (E): N 119.052 119.052 123.498 -4.446 RESID 276 (E): HA 5.190 5.190 4.755 0.435 RESID 276 (E): CA 54.288 54.288 55.762 -1.474 RESID 276 (E): CB 33.643 33.643 31.237 2.406 RESID 277 (G): N 111.446 111.446 111.125 0.321 RESID 277 (G): CA 46.723 46.723 44.346 2.377 RESID 278 (E): N 117.774 117.774 125.610 -7.836 RESID 278 (E): HA 5.761 5.761 4.620 1.141 RESID 278 (E): CA 54.131 54.131 55.362 -1.231 RESID 278 (E): CB 34.534 34.534 30.471 4.063 RESID 279 (V): N 123.844 123.844 126.027 -2.183 RESID 279 (V): HA 4.457 4.457 4.332 0.125 RESID 279 (V): CA 61.400 61.400 61.223 0.177 RESID 279 (V): CB 34.674 34.674 33.346 1.328 RESID 280 (N): N 126.059 126.059 125.791 0.268 RESID 280 (N): HA 4.426 4.426 4.307 0.119 RESID 280 (N): CA 54.415 54.415 55.314 -0.899 RESID 280 (N): CB 37.888 37.888 37.517 0.371 RESID 281 (G): N 104.651 104.651 108.522 -3.871 RESID 281 (G): CA 45.638 45.638 45.441 0.197 RESID 282 (R): N 122.578 122.578 118.132 4.446 RESID 282 (R): HA 4.587 4.587 4.661 -0.074 RESID 282 (R): CA 55.271 55.271 54.580 0.691 RESID 282 (R): CB 31.757 31.757 31.154 0.603 RESID 283 (K): N 121.650 121.650 120.210 1.440 RESID 283 (K): HA 5.564 5.564 5.459 0.105 RESID 283 (K): CA 54.693 54.693 55.062 -0.369 RESID 283 (K): CB 36.040 36.040 34.029 2.011 RESID 284 (G): CA 46.011 46.011 45.020 0.991 RESID 285 (L): N 119.679 119.679 121.947 -2.268 RESID 285 (L): HA 5.718 5.718 5.405 0.313 RESID 285 (L): CA 53.656 53.656 54.167 -0.511 RESID 285 (L): CB 44.813 44.813 43.537 1.276 RESID 286 (F): N 118.836 118.836 120.312 -1.476 RESID 286 (F): HA 4.991 4.991 4.975 0.016 RESID 286 (F): CA 55.362 55.362 54.183 1.179 RESID 286 (F): CB 38.787 38.787 39.207 -0.420 RESID 287 (P): HA 4.757 4.757 4.764 -0.007 RESID 287 (P): CA 61.416 61.416 61.642 -0.226 RESID 287 (P): CB 31.718 31.718 32.143 -0.425 RESID 288 (F): HA 3.384 3.384 3.556 -0.172 RESID 288 (F): CA 59.474 59.474 58.170 1.304 RESID 288 (F): CB 34.987 34.987 37.316 -2.329 RESID 289 (T): N 107.955 107.955 113.081 -5.126 RESID 289 (T): HA 3.589 3.589 4.157 -0.568 RESID 289 (T): CA 62.243 62.243 63.823 -1.580 RESID 289 (T): CB 69.485 69.485 68.622 0.863 RESID 290 (H): N 119.228 119.228 121.093 -1.865 RESID 290 (H): HA 4.196 4.196 4.534 -0.338 RESID 290 (H): CA 57.635 57.635 58.446 -0.811 RESID 290 (H): CB 30.329 30.329 30.805 -0.476 RESID 291 (V): N 110.180 110.180 110.964 -0.784 RESID 291 (V): HA 5.432 5.432 5.088 0.344 RESID 291 (V): CA 58.301 58.301 58.710 -0.409 RESID 291 (V): CB 36.124 36.124 35.504 0.620 RESID 292 (K): N 119.426 119.426 119.818 -0.392 RESID 292 (K): HA 4.857 4.857 4.743 0.114 RESID 292 (K): CA 54.647 54.647 54.410 0.237 RESID 292 (K): CB 36.066 36.066 36.475 -0.409 RESID 293 (I): N 128.690 128.690 126.853 1.837 RESID 293 (I): HA 4.509 4.509 4.220 0.289 RESID 293 (I): CA 62.563 62.563 59.921 2.642 RESID 293 (I): CB 38.076 38.076 35.845 2.231 RESID 294 (F): N 126.639 126.639 127.055 -0.416 RESID 294 (F): HA 4.898 4.898 4.768 0.130 RESID 294 (F): CA 56.335 56.335 55.608 0.727 RESID 294 (F): CB 41.872 41.872 39.648 2.224 RESID 295 (D): N 122.972 122.972 121.329 1.643 RESID 295 (D): HA 4.980 4.980 4.727 0.253 RESID 295 (D): CA 51.109 51.109 53.871 -2.763 RESID 295 (D): CB 42.157 42.157 40.792 1.365 RESID 296 (P): HA 4.415 4.415 4.204 0.211 RESID 296 (P): CA 63.547 63.547 63.730 -0.183 RESID 296 (P): CB 32.118 32.118 32.231 -0.113 RESID 297 (Q): N 120.700 120.700 119.837 0.863 RESID 297 (Q): HA 4.274 4.274 4.398 -0.124 RESID 297 (Q): CA 56.427 56.427 55.757 0.670 RESID 297 (Q): CB 29.292 29.292 27.515 1.777 RESID 298 (N): HA 4.987 4.987 5.104 -0.117 RESID 298 (N): CA 50.948 50.948 50.830 0.118 RESID 299 (P): CA 63.406 63.406 63.662 -0.256 RESID 299 (P): CB 31.421 31.421 30.817 0.604 RESID 300 (D): N 119.529 119.529 123.036 -3.507 RESID 300 (D): CA 54.178 54.178 55.357 -1.179 RESID 300 (D): CB 40.661 40.661 42.236 -1.575 RESID 301 (E): N 120.443 120.443 119.240 1.203 RESID 301 (E): CA 56.188 56.188 56.206 -0.018 RESID 301 (E): CB 29.507 29.507 29.358 0.149 N HA C CA CB H RESID 3 (S): ----- -0.093 ----- 0.588 0.153 ----- RESID 4 (A): 1.631 0.252 ----- -0.295 0.605 ----- RESID 5 (R): -3.536 0.008 ----- -0.254 -2.282 ----- RESID 6 (F): -1.767 0.499 ----- -2.871 0.284 ----- RESID 7 (D): 2.590 -0.037 ----- -1.600 0.133 ----- RESID 8 (S): ----- -0.786 ----- 1.869 ----- ----- RESID 9 (S): -0.587 0.092 ----- -1.506 1.254 ----- RESID 10 (D): -1.781 0.155 ----- -2.146 -1.819 ----- RESID 11 (R): -1.279 ----- ----- -1.008 -0.169 ----- RESID 12 (S): 2.252 0.476 ----- 1.989 0.941 ----- RESID 13 (A): 0.438 -0.287 ----- -0.150 -0.333 ----- RESID 14 (W): -4.774 0.124 ----- -0.211 1.812 ----- RESID 15 (Y): -1.370 0.525 ----- -1.523 -2.491 ----- RESID 16 (M): 0.296 -0.032 ----- 0.357 9.087 ----- RESID 17 (G): -2.838 ----- ----- 0.347 ----- ----- RESID 18 (P): ----- 0.304 ----- -0.095 -1.318 ----- RESID 19 (V): 2.654 -0.408 ----- 2.125 -1.613 ----- RESID 20 (S): 11.036 -0.292 ----- 0.342 1.276 ----- RESID 21 (R): 0.802 ----- ----- 0.130 0.777 ----- RESID 22 (Q): -0.923 -0.003 ----- -0.169 1.400 ----- RESID 23 (E): 2.188 0.080 ----- -0.029 2.771 ----- RESID 24 (A): -0.552 -0.152 ----- -0.059 -0.290 ----- RESID 25 (Q): -0.024 -0.120 ----- 1.318 0.850 ----- RESID 26 (T): -0.830 -0.448 ----- 0.458 0.393 ----- RESID 27 (R): -0.935 -0.132 ----- 0.129 -0.215 ----- RESID 28 (L): -1.334 -0.060 ----- 0.984 2.871 ----- RESID 29 (Q): 2.025 -0.385 ----- 1.341 -0.422 ----- RESID 30 (G): 3.028 ----- ----- 0.409 ----- ----- RESID 31 (Q): -1.831 -0.041 ----- -0.612 -0.097 ----- RESID 32 (R): 5.198 -0.088 ----- -0.647 0.285 ----- RESID 33 (H): -0.546 0.287 ----- -0.325 -1.952 ----- RESID 34 (G): 0.861 ----- ----- 0.516 ----- ----- RESID 35 (M): 5.217 0.110 ----- 0.518 -2.288 ----- RESID 36 (F): 7.928 0.176 ----- 0.287 2.521 ----- RESID 37 (L): -1.294 -0.666 ----- 0.866 -0.794 ----- RESID 38 (V): -1.730 0.719 ----- -0.455 -0.073 ----- RESID 39 (R): -2.783 0.524 ----- -0.578 1.596 ----- RESID 40 (D): 2.249 -0.214 ----- 0.506 -1.364 ----- RESID 41 (S): -6.776 0.062 ----- -1.717 0.059 ----- RESID 42 (S): 4.541 -0.236 ----- 0.284 0.552 ----- RESID 43 (T): ----- -0.307 ----- 1.489 -1.204 ----- RESID 44 (C): ----- 0.137 ----- -4.822 11.669 ----- RESID 45 (P): ----- 0.091 ----- -0.009 0.743 ----- RESID 46 (G): -0.747 ----- ----- 0.512 ----- ----- RESID 47 (D): 0.097 0.637 ----- -0.467 -1.097 ----- RESID 48 (Y): 2.130 0.128 ----- 0.904 0.226 ----- RESID 49 (V): -2.306 0.203 ----- -0.746 1.622 ----- RESID 50 (L): -1.955 -0.140 ----- -0.396 1.546 ----- RESID 51 (S): 2.278 0.825 ----- 1.425 1.771 ----- RESID 52 (V): -5.208 0.281 ----- -1.182 2.103 ----- RESID 53 (S): -0.833 -0.026 ----- 0.625 -2.006 ----- RESID 54 (E): 10.275 -0.107 ----- 2.587 -2.083 ----- RESID 55 (N): 7.486 0.321 ----- 1.232 -0.013 ----- RESID 56 (S): -4.670 0.218 ----- -0.031 0.578 ----- RESID 57 (R): 2.533 0.748 ----- -0.645 0.781 ----- RESID 58 (V): 0.415 0.477 ----- -0.710 2.985 ----- RESID 59 (S): 2.045 0.009 ----- -1.158 2.691 ----- RESID 60 (H): -5.078 0.223 ----- -0.037 3.473 ----- RESID 61 (Y): 0.378 0.066 ----- 0.136 1.370 ----- RESID 62 (I): 1.291 -0.233 ----- 0.160 -0.956 ----- RESID 63 (I): -0.652 0.127 ----- -0.380 0.462 ----- RESID 64 (N): -3.137 -0.432 ----- 0.966 1.576 ----- RESID 65 (S): 2.656 -0.081 ----- 0.299 -0.413 ----- RESID 66 (L): -1.668 -0.116 ----- 0.563 -0.049 ----- RESID 68 (N): ----- -0.213 ----- 0.929 -0.586 ----- RESID 69 (R): -1.614 0.171 ----- 0.042 -0.240 ----- RESID 70 (R): 0.414 -0.682 ----- 1.879 -1.478 ----- RESID 71 (F): -2.091 -0.229 ----- 0.995 2.107 ----- RESID 72 (K): -2.741 0.326 ----- 0.128 3.138 ----- RESID 73 (I): -4.665 0.399 ----- -1.816 2.970 ----- RESID 74 (G): -1.500 ----- ----- 1.899 ----- ----- RESID 75 (D): 5.822 0.471 ----- -2.560 1.130 ----- RESID 76 (Q): -0.894 ----- ----- -2.256 2.620 ----- RESID 77 (E): -2.967 ----- ----- -1.451 2.747 ----- RESID 78 (F): -6.068 0.001 ----- 0.673 3.640 ----- RESID 79 (D): 0.636 -0.219 ----- 0.286 0.465 ----- RESID 80 (H): -3.102 -0.172 ----- -0.308 0.618 ----- RESID 81 (L): -0.146 -0.275 ----- -1.037 -0.391 ----- RESID 82 (P): ----- 0.028 ----- 2.834 0.346 ----- RESID 83 (A): 4.185 -0.084 ----- 0.979 0.032 ----- RESID 84 (L): 5.937 -0.860 ----- 1.338 1.812 ----- RESID 85 (L): -0.673 -0.374 ----- 0.240 0.324 ----- RESID 86 (E): -2.719 -0.205 ----- 0.602 0.383 ----- RESID 87 (F): -0.545 -0.049 ----- 1.823 0.066 ----- RESID 88 (Y): -0.641 0.879 ----- 2.467 -0.018 ----- RESID 89 (K): -2.320 0.543 ----- 0.579 2.279 ----- RESID 90 (I): -2.964 0.233 ----- -0.957 1.765 ----- RESID 91 (H): 0.194 0.039 ----- -1.535 -1.927 ----- RESID 92 (Y): 2.904 -0.168 ----- 0.469 3.233 ----- RESID 93 (L): 3.870 -0.154 ----- -0.336 -3.058 ----- RESID 94 (D): 2.671 0.165 ----- 0.892 -1.483 ----- RESID 95 (T): -6.598 -0.359 ----- -0.131 1.237 ----- RESID 96 (T): 1.273 0.319 ----- -2.110 -0.037 ----- RESID 97 (T): 1.576 ----- ----- -2.456 2.291 ----- RESID 98 (L): -4.629 -0.102 ----- 0.096 -0.308 ----- RESID 99 (I): -1.409 0.179 ----- -0.390 0.566 ----- RESID 100 (E): 0.086 ----- ----- -0.638 0.476 ----- RESID 101 (P): ----- 1.539 ----- -8.553 -0.126 ----- RESID 102 (A): 3.986 0.268 ----- 0.370 -0.758 ----- RESID 103 (P): ----- 0.044 ----- -0.421 2.175 ----- RESID 104 (R): ----- 0.270 ----- -2.196 ----- ----- RESID 106 (P): ----- ----- ----- -4.972 1.469 ----- RESID 107 (S): 7.206 ----- ----- 3.658 1.613 ----- RESID 109 (P): ----- ----- ----- -1.298 0.068 ----- RESID 110 (M): -2.922 ----- ----- -0.576 -1.795 ----- RESID 111 (G): 2.204 ----- ----- 0.183 ----- ----- RESID 112 (S): -2.303 ----- ----- -2.172 -0.817 ----- RESID 114 (S): 4.710 ----- ----- -0.900 -0.241 ----- RESID 115 (A): 3.792 ----- ----- -3.226 0.008 ----- RESID 120 (T): 0.166 ----- ----- -0.251 1.269 ----- RESID 121 (A): -3.962 ----- ----- 0.897 -1.821 ----- RESID 123 (D): 2.074 ----- ----- -1.721 -0.266 ----- RESID 124 (N): 1.121 ----- ----- -0.465 -0.496 ----- RESID 125 (L): -1.289 ----- ----- -1.322 2.348 ----- RESID 126 (E): 2.853 ----- ----- -1.019 -1.556 ----- RESID 127 (Y): 2.793 ----- ----- -0.474 0.656 ----- RESID 128 (V): -12.071 ----- ----- -2.917 -0.599 ----- RESID 129 (R): -4.845 ----- ----- -1.842 -0.518 ----- RESID 130 (T): 4.114 ----- ----- 0.227 -1.837 ----- RESID 131 (L): 0.265 ----- ----- -0.565 0.165 ----- RESID 132 (Y): -6.731 ----- ----- -6.175 3.644 ----- RESID 133 (D): -1.734 ----- ----- -1.146 1.608 ----- RESID 134 (F): -2.477 ----- ----- -2.417 -1.516 ----- RESID 137 (N): 2.985 ----- ----- -9.459 ----- ----- RESID 138 (D): 4.343 ----- ----- -2.369 ----- ----- RESID 139 (A): 2.659 ----- ----- -0.043 -0.009 ----- RESID 140 (E): -2.375 ----- ----- -0.331 -2.983 ----- RESID 141 (D): 4.268 ----- ----- 2.371 -1.226 ----- RESID 142 (L): 4.481 ----- ----- -1.111 -1.516 ----- RESID 144 (F): -7.699 ----- ----- 0.257 -0.262 ----- RESID 145 (K): 2.611 ----- ----- -1.087 -0.911 ----- RESID 146 (K): 4.966 ----- ----- 1.427 -0.030 ----- RESID 148 (E): 0.750 ----- ----- 2.549 0.033 ----- RESID 149 (I): -1.583 ----- ----- -0.790 -0.942 ----- RESID 150 (L): 2.153 ----- ----- -0.883 -0.955 ----- RESID 152 (I): -3.295 ----- ----- -1.624 -0.652 ----- RESID 154 (E): 0.666 ----- ----- 0.519 -0.302 ----- RESID 155 (K): -2.478 ----- ----- 0.436 -0.639 ----- RESID 157 (E): ----- ----- ----- -0.607 1.003 ----- RESID 158 (E): -1.759 ----- ----- 0.744 -0.488 ----- RESID 159 (Q): -6.024 ----- ----- -1.788 -1.238 ----- RESID 160 (W): 1.223 ----- ----- 0.099 -0.255 ----- RESID 161 (W): -1.613 ----- ----- -2.560 0.729 ----- RESID 162 (S): -4.538 ----- ----- -1.494 1.149 ----- RESID 163 (A): 2.833 ----- ----- -0.291 3.564 ----- RESID 164 (R): -1.893 ----- ----- -0.885 2.486 ----- RESID 165 (N): 1.463 ----- ----- -2.817 -0.430 ----- RESID 166 (K): -4.458 ----- ----- -0.317 -1.315 ----- RESID 167 (D): 2.950 ----- ----- -0.062 -0.023 ----- RESID 168 (G): -0.156 ----- ----- -0.319 ----- ----- RESID 169 (R): 2.006 ----- ----- 0.996 -4.148 ----- RESID 171 (G): -0.913 ----- ----- 1.151 ----- ----- RESID 172 (M): -2.921 ----- ----- -3.820 -2.571 ----- RESID 173 (I): -4.514 ----- ----- -1.420 0.489 ----- RESID 174 (P): ----- ----- ----- 4.976 -1.701 ----- RESID 175 (V): 2.447 ----- ----- -7.932 ----- ----- RESID 177 (Y): 1.069 ----- ----- 0.475 -0.985 ----- RESID 178 (V): -2.669 ----- ----- -0.873 0.120 ----- RESID 179 (E): -2.636 ----- ----- -1.864 2.441 ----- RESID 180 (K): 6.315 ----- ----- 1.261 -1.164 ----- RESID 181 (L): 3.276 ----- ----- -2.201 -0.482 ----- RESID 182 (V): 5.949 ----- ----- 0.320 -1.773 ----- RESID 183 (R): -0.084 ----- ----- 1.354 -1.952 ----- RESID 185 (S): -2.938 ----- ----- -2.660 8.131 ----- RESID 190 (H): ----- ----- ----- -1.886 3.765 ----- RESID 191 (G): 1.365 ----- ----- 0.587 ----- ----- RESID 192 (N): -3.820 -0.273 ----- 4.341 ----- ----- RESID 193 (R): 1.242 ----- ----- ----- ----- ----- RESID 197 (S): ----- 0.119 ----- -1.978 -0.034 ----- RESID 198 (Y): 3.720 -0.038 ----- 1.646 1.641 ----- RESID 199 (G): 1.760 ----- ----- 0.717 ----- ----- RESID 200 (I): 1.512 ----- ----- -0.206 -0.443 ----- RESID 201 (P): ----- ----- ----- -8.668 -3.359 ----- RESID 202 (E): -1.413 ----- ----- 9.757 0.493 ----- RESID 203 (P): ----- ----- ----- -1.099 -0.595 ----- RESID 204 (A): -2.295 0.083 ----- -0.188 2.206 ----- RESID 205 (H): 0.491 ----- ----- ----- ----- ----- RESID 209 (Q): 0.147 ----- ----- 6.244 0.861 ----- RESID 210 (P): ----- -0.231 ----- 0.942 ----- ----- RESID 211 (Q): 2.836 -0.125 ----- 0.673 -1.795 ----- RESID 212 (T): ----- ----- ----- ----- -0.356 ----- RESID 213 (T): -8.681 ----- ----- -2.334 1.340 ----- RESID 214 (T): -3.061 ----- ----- -0.646 0.099 ----- RESID 215 (P): ----- -0.164 ----- 0.785 0.486 ----- RESID 216 (L): -3.061 ----- ----- 0.907 -2.057 ----- RESID 217 (P): ----- -0.193 ----- -0.076 2.011 ----- RESID 218 (A): 0.000 -0.203 ----- -0.844 -1.656 ----- RESID 219 (V): -0.592 -0.021 ----- -1.190 3.897 ----- RESID 220 (S): 0.218 -0.058 ----- -0.281 0.111 ----- RESID 221 (G): -0.022 ----- ----- -0.097 ----- ----- RESID 222 (S): -0.811 -0.156 ----- 0.876 -1.409 ----- RESID 223 (P): ----- -0.034 ----- 0.768 -0.346 ----- RESID 224 (G): 3.267 ----- ----- 0.253 ----- ----- RESID 225 (A): 2.600 ----- ----- -1.794 0.190 ----- RESID 226 (A): 4.196 0.012 ----- 0.630 -0.299 ----- RESID 227 (I): -2.321 -0.048 ----- -0.500 0.266 ----- RESID 228 (T): -2.437 -0.424 ----- -2.189 -0.807 ----- RESID 229 (P): ----- -0.198 ----- -0.942 0.416 ----- RESID 230 (L): 6.208 -0.279 ----- 1.199 -0.421 ----- RESID 231 (P): ----- -0.165 ----- 0.461 -0.396 ----- RESID 232 (S): 1.052 0.056 ----- 0.594 -0.688 ----- RESID 233 (T): -1.829 0.246 ----- -1.603 -0.027 ----- RESID 234 (Q): -4.000 0.020 ----- 0.049 -1.143 ----- RESID 235 (N): 2.125 0.560 ----- -1.201 2.285 ----- RESID 236 (G): 1.658 ----- ----- 0.263 ----- ----- RESID 237 (P): ----- 0.000 ----- 0.153 0.596 ----- RESID 238 (V): -4.223 0.214 ----- -0.720 1.321 ----- RESID 239 (F): -1.398 0.464 ----- -0.391 3.122 ----- RESID 240 (A): -5.454 -0.262 ----- 0.134 0.621 ----- RESID 241 (K): 0.602 -0.293 ----- -0.054 0.602 ----- RESID 242 (A): -0.708 0.218 ----- 0.954 -0.267 ----- RESID 243 (I): 1.610 0.081 ----- -0.553 0.739 ----- RESID 244 (Q): 2.235 -0.103 ----- 0.264 -0.772 ----- RESID 245 (K): 0.685 -0.292 ----- 0.098 1.413 ----- RESID 246 (R): -2.142 0.061 ----- 0.264 0.379 ----- RESID 247 (V): ----- -0.081 ----- 1.235 ----- ----- RESID 248 (P): ----- -0.097 ----- -1.175 1.264 ----- RESID 249 (C): ----- -0.009 ----- -1.999 5.003 ----- RESID 250 (A): ----- -0.143 ----- 0.276 -0.350 ----- RESID 251 (Y): -1.387 -0.364 ----- 1.437 -1.300 ----- RESID 252 (D): -0.894 -0.048 ----- -0.982 -0.570 ----- RESID 253 (K): 0.621 0.026 ----- 0.085 -0.729 ----- RESID 254 (T): -0.093 0.117 ----- 0.473 1.026 ----- RESID 255 (A): 0.146 -0.311 ----- 1.513 0.241 ----- RESID 256 (L): -1.886 -0.159 ----- 0.048 0.788 ----- RESID 257 (A): -0.254 -0.028 ----- -0.301 0.486 ----- RESID 258 (L): -7.191 0.079 ----- -0.404 1.724 ----- RESID 259 (E): -1.755 0.062 ----- -2.012 0.754 ----- RESID 260 (V): 8.337 -1.770 ----- 5.798 -2.347 ----- RESID 261 (G): 0.471 ----- ----- -0.498 ----- ----- RESID 262 (D): 1.625 -0.552 ----- 3.819 -1.143 ----- RESID 263 (I): -0.532 -0.258 ----- 0.588 -1.575 ----- RESID 264 (V): 0.215 -0.044 ----- -1.050 1.173 ----- RESID 265 (K): -1.790 -0.015 ----- -0.376 0.528 ----- RESID 266 (V): 2.583 -0.740 ----- 4.297 -3.838 ----- RESID 267 (T): -1.431 -0.117 ----- -0.467 -1.326 ----- RESID 268 (R): -1.487 -0.010 ----- 1.395 2.905 ----- RESID 269 (M): 3.637 -0.459 ----- 0.802 -0.695 ----- RESID 270 (N): -6.278 -0.079 ----- -1.487 0.619 ----- RESID 271 (I): 3.665 0.271 ----- 0.286 1.552 ----- RESID 272 (N): ----- 0.018 ----- -0.239 -0.550 ----- RESID 273 (G): 2.370 ----- ----- 0.500 ----- ----- RESID 274 (Q): 3.160 0.554 ----- -1.957 0.907 ----- RESID 275 (W): -0.140 -0.229 ----- -0.984 2.227 ----- RESID 276 (E): -4.446 0.435 ----- -1.474 2.406 ----- RESID 277 (G): 0.321 ----- ----- 2.377 ----- ----- RESID 278 (E): -7.836 1.141 ----- -1.231 4.063 ----- RESID 279 (V): -2.183 0.125 ----- 0.177 1.328 ----- RESID 280 (N): 0.268 0.119 ----- -0.899 0.371 ----- RESID 281 (G): -3.871 ----- ----- 0.197 ----- ----- RESID 282 (R): 4.446 -0.074 ----- 0.691 0.603 ----- RESID 283 (K): 1.440 0.105 ----- -0.369 2.011 ----- RESID 284 (G): ----- ----- ----- 0.991 ----- ----- RESID 285 (L): -2.268 0.313 ----- -0.511 1.276 ----- RESID 286 (F): -1.476 0.016 ----- 1.179 -0.420 ----- RESID 287 (P): ----- -0.007 ----- -0.226 -0.425 ----- RESID 288 (F): ----- -0.172 ----- 1.304 -2.329 ----- RESID 289 (T): -5.126 -0.568 ----- -1.580 0.863 ----- RESID 290 (H): -1.865 -0.338 ----- -0.811 -0.476 ----- RESID 291 (V): -0.784 0.344 ----- -0.409 0.620 ----- RESID 292 (K): -0.392 0.114 ----- 0.237 -0.409 ----- RESID 293 (I): 1.837 0.289 ----- 2.642 2.231 ----- RESID 294 (F): -0.416 0.130 ----- 0.727 2.224 ----- RESID 295 (D): 1.643 0.253 ----- -2.763 1.365 ----- RESID 296 (P): ----- 0.211 ----- -0.183 -0.113 ----- RESID 297 (Q): 0.863 -0.124 ----- 0.670 1.777 ----- RESID 298 (N): ----- -0.117 ----- 0.118 ----- ----- RESID 299 (P): ----- ----- ----- -0.256 0.604 ----- RESID 300 (D): -3.507 ----- ----- -1.179 -1.575 ----- RESID 301 (E): 1.203 ----- ----- -0.018 0.149 ----- DATA CS_STAT_INFO N RMS: 3.354 ppm Count: 232 Average Difference: 0.100 +/- 3.360 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 182 Average Difference: -0.013 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.949 ppm Count: 268 Average Difference: 0.212 +/- 1.941 ppm DATA CS_STAT_INFO CB RMS: 1.901 ppm Count: 242 Average Difference: -0.375 +/- 1.868 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.521 4.521 4.618 -0.097 RESID 2 (S): CA 58.326 58.326 57.955 0.371 RESID 2 (S): CB 64.062 64.062 63.463 0.599 RESID 3 (S): HA 4.465 4.465 4.604 -0.139 RESID 3 (S): CA 58.374 58.374 57.570 0.804 RESID 3 (S): CB 63.920 63.920 64.198 -0.278 RESID 4 (A): N 124.841 124.841 124.233 0.608 RESID 4 (A): HA 4.547 4.547 4.389 0.158 RESID 4 (A): CA 52.737 52.737 52.561 0.176 RESID 4 (A): CB 19.741 19.741 19.099 0.642 RESID 5 (R): N 120.288 120.288 127.485 -7.197 RESID 5 (R): HA 4.524 4.524 4.576 -0.052 RESID 5 (R): CA 56.082 56.082 56.543 -0.461 RESID 5 (R): CB 30.695 30.695 31.633 -0.938 RESID 6 (F): N 115.382 115.382 120.854 -5.472 RESID 6 (F): HA 4.786 4.786 4.999 -0.213 RESID 6 (F): CA 56.640 56.640 55.899 0.741 RESID 6 (F): CB 39.544 39.544 41.360 -1.816 RESID 7 (D): N 121.822 121.822 123.079 -1.257 RESID 7 (D): HA 4.846 4.846 4.690 0.156 RESID 7 (D): CA 52.327 52.327 54.710 -2.383 RESID 7 (D): CB 41.298 41.298 40.416 0.882 RESID 8 (S): HA 3.950 3.950 4.561 -0.611 RESID 8 (S): CA 61.937 61.937 59.584 2.353 RESID 9 (S): N 114.614 114.614 116.109 -1.495 RESID 9 (S): HA 4.529 4.529 4.687 -0.158 RESID 9 (S): CA 59.851 59.851 59.272 0.579 RESID 9 (S): CB 64.246 64.246 63.739 0.507 RESID 10 (D): N 121.795 121.795 123.797 -2.002 RESID 10 (D): HA 4.730 4.730 4.565 0.165 RESID 10 (D): CA 52.432 52.432 54.191 -1.759 RESID 10 (D): CB 39.607 39.607 41.014 -1.407 RESID 11 (R): N 125.283 125.283 125.863 -0.580 RESID 11 (R): CA 57.384 57.384 57.665 -0.281 RESID 11 (R): CB 29.555 29.555 29.582 -0.027 RESID 12 (S): N 112.165 112.165 112.412 -0.247 RESID 12 (S): HA 4.695 4.695 4.232 0.463 RESID 12 (S): CA 60.785 60.785 59.569 1.216 RESID 12 (S): CB 62.889 62.889 62.506 0.383 RESID 13 (A): N 122.212 122.212 123.499 -1.287 RESID 13 (A): HA 4.216 4.216 4.425 -0.209 RESID 13 (A): CA 53.562 53.562 53.703 -0.141 RESID 13 (A): CB 19.424 19.424 19.535 -0.112 RESID 14 (W): N 107.511 107.511 111.911 -4.400 RESID 14 (W): HA 4.785 4.785 4.662 0.123 RESID 14 (W): CA 55.212 55.212 55.303 -0.091 RESID 14 (W): CB 32.776 32.776 31.255 1.521 RESID 15 (Y): N 122.295 122.295 124.071 -1.776 RESID 15 (Y): HA 5.436 5.436 4.997 0.439 RESID 15 (Y): CA 56.609 56.609 57.356 -0.747 RESID 15 (Y): CB 36.940 36.940 38.962 -2.022 RESID 16 (M): N 125.885 125.885 126.375 -0.490 RESID 16 (M): HA 4.462 4.462 4.489 -0.027 RESID 16 (M): CA 53.449 53.449 53.013 0.436 RESID 16 (M): CB 41.114 41.114 31.964 9.150 RESID 17 (G): N 105.263 105.263 108.066 -2.803 RESID 17 (G): CA 45.803 45.803 45.278 0.525 RESID 18 (P): HA 4.675 4.675 4.448 0.227 RESID 18 (P): CA 63.647 63.647 63.181 0.466 RESID 18 (P): CB 29.276 29.276 30.667 -1.391 RESID 19 (V): N 125.399 125.399 122.974 2.425 RESID 19 (V): HA 4.011 4.011 4.352 -0.341 RESID 19 (V): CA 62.355 62.355 60.182 2.173 RESID 19 (V): CB 33.468 33.468 35.494 -2.026 RESID 20 (S): N 123.696 123.696 114.250 9.446 RESID 20 (S): HA 4.453 4.453 4.784 -0.331 RESID 20 (S): CA 57.631 57.631 56.033 1.597 RESID 20 (S): CB 65.951 65.951 65.508 0.443 RESID 21 (R): N 122.653 122.653 121.343 1.310 RESID 21 (R): CA 60.111 60.111 60.907 -0.796 RESID 21 (R): CB 30.334 30.334 29.791 0.543 RESID 22 (Q): N 116.833 116.833 117.183 -0.350 RESID 22 (Q): HA 4.008 4.008 4.019 -0.011 RESID 22 (Q): CA 59.095 59.095 59.558 -0.463 RESID 22 (Q): CB 29.249 29.249 28.406 0.843 RESID 23 (E): N 122.053 122.053 120.582 1.471 RESID 23 (E): HA 4.037 4.037 4.000 0.037 RESID 23 (E): CA 59.081 59.081 59.181 -0.100 RESID 23 (E): CB 31.896 31.896 29.330 2.566 RESID 24 (A): N 121.674 121.674 121.670 0.004 RESID 24 (A): HA 3.762 3.762 3.981 -0.219 RESID 24 (A): CA 55.480 55.480 55.217 0.263 RESID 24 (A): CB 18.163 18.163 18.303 -0.140 RESID 25 (Q): N 116.182 116.182 116.503 -0.321 RESID 25 (Q): HA 3.950 3.950 4.096 -0.146 RESID 25 (Q): CA 59.651 59.651 58.175 1.476 RESID 25 (Q): CB 29.308 29.308 28.627 0.681 RESID 26 (T): N 115.450 115.450 117.583 -2.133 RESID 26 (T): HA 3.920 3.920 4.311 -0.391 RESID 26 (T): CA 66.335 66.335 66.350 -0.015 RESID 26 (T): CB 68.876 68.876 68.682 0.194 RESID 27 (R): N 119.096 119.096 119.882 -0.786 RESID 27 (R): HA 4.047 4.047 4.201 -0.154 RESID 27 (R): CA 58.528 58.528 58.103 0.425 RESID 27 (R): CB 30.184 30.184 30.335 -0.152 RESID 28 (L): N 114.483 114.483 117.239 -2.756 RESID 28 (L): HA 4.325 4.325 4.471 -0.146 RESID 28 (L): CA 55.143 55.143 53.755 1.389 RESID 28 (L): CB 44.902 44.902 41.746 3.156 RESID 29 (Q): N 121.312 121.312 118.890 2.422 RESID 29 (Q): HA 3.856 3.856 4.416 -0.560 RESID 29 (Q): CA 57.691 57.691 55.504 2.187 RESID 29 (Q): CB 27.293 27.293 28.588 -1.295 RESID 30 (G): N 116.629 116.629 113.829 2.800 RESID 30 (G): CA 45.491 45.491 44.827 0.664 RESID 31 (Q): N 117.931 117.931 118.369 -0.438 RESID 31 (Q): HA 4.329 4.329 4.107 0.222 RESID 31 (Q): CA 53.910 53.910 56.681 -2.771 RESID 31 (Q): CB 29.574 29.574 29.019 0.555 RESID 32 (R): N 124.158 124.158 119.445 4.713 RESID 32 (R): HA 3.940 3.940 4.229 -0.289 RESID 32 (R): CA 56.770 56.770 55.215 1.555 RESID 32 (R): CB 30.074 30.074 30.570 -0.496 RESID 33 (H): N 122.068 122.068 116.269 5.799 RESID 33 (H): HA 4.627 4.627 4.395 0.232 RESID 33 (H): CA 55.858 55.858 56.309 -0.451 RESID 33 (H): CB 28.648 28.648 27.397 1.251 RESID 34 (G): N 109.357 109.357 108.657 0.700 RESID 34 (G): CA 45.967 45.967 45.048 0.918 RESID 35 (M): N 125.156 125.156 120.329 4.827 RESID 35 (M): HA 5.750 5.750 5.968 -0.218 RESID 35 (M): CA 55.762 55.762 53.843 1.919 RESID 35 (M): CB 32.706 32.706 36.087 -3.381 RESID 36 (F): N 123.311 123.311 121.061 2.250 RESID 36 (F): HA 5.985 5.985 5.783 0.202 RESID 36 (F): CA 55.755 55.755 54.837 0.918 RESID 36 (F): CB 45.197 45.197 42.610 2.587 RESID 37 (L): N 114.733 114.733 115.912 -1.179 RESID 37 (L): HA 4.489 4.489 5.054 -0.565 RESID 37 (L): CA 55.382 55.382 54.346 1.036 RESID 37 (L): CB 44.791 44.791 45.664 -0.873 RESID 38 (V): N 121.122 121.122 121.968 -0.846 RESID 38 (V): HA 5.504 5.504 4.802 0.702 RESID 38 (V): CA 61.316 61.316 61.630 -0.314 RESID 38 (V): CB 33.302 33.302 33.008 0.294 RESID 39 (R): N 123.982 123.982 126.977 -2.995 RESID 39 (R): HA 5.444 5.444 4.976 0.468 RESID 39 (R): CA 52.558 52.558 52.565 -0.007 RESID 39 (R): CB 34.980 34.980 32.272 2.708 RESID 40 (D): N 122.330 122.330 120.960 1.370 RESID 40 (D): HA 4.785 4.785 5.147 -0.362 RESID 40 (D): CA 55.334 55.334 55.016 0.318 RESID 40 (D): CB 40.650 40.650 42.040 -1.390 RESID 41 (S): N 114.352 114.352 122.652 -8.300 RESID 41 (S): HA 4.506 4.506 4.441 0.065 RESID 41 (S): CA 57.525 57.525 58.981 -1.456 RESID 41 (S): CB 63.706 63.706 63.170 0.536 RESID 42 (S): N 126.932 126.932 120.825 6.107 RESID 42 (S): HA 4.410 4.410 4.364 0.046 RESID 42 (S): CA 60.362 60.362 58.898 1.464 RESID 42 (S): CB 63.707 63.707 61.450 2.257 RESID 43 (T): HA 4.097 4.097 4.364 -0.267 RESID 43 (T): CA 64.722 64.722 62.821 1.901 RESID 43 (T): CB 69.439 69.439 69.601 -0.162 RESID 44 (C): HA 5.100 5.100 4.909 0.191 RESID 44 (C): CA 51.779 51.779 56.543 -4.764 RESID 44 (C): CB 41.314 41.314 30.313 11.001 RESID 45 (P): HA 4.278 4.278 4.574 -0.296 RESID 45 (P): CA 64.151 64.151 64.203 -0.052 RESID 45 (P): CB 31.596 31.596 31.116 0.480 RESID 46 (G): N 114.458 114.458 114.430 0.028 RESID 46 (G): CA 45.225 45.225 45.121 0.104 RESID 47 (D): N 121.015 121.015 122.428 -1.413 RESID 47 (D): HA 5.235 5.235 4.969 0.266 RESID 47 (D): CA 53.591 53.591 55.039 -1.448 RESID 47 (D): CB 41.707 41.707 41.841 -0.134 RESID 48 (Y): N 118.644 118.644 115.767 2.877 RESID 48 (Y): HA 5.431 5.431 5.487 -0.056 RESID 48 (Y): CA 56.891 56.891 56.485 0.406 RESID 48 (Y): CB 43.274 43.274 43.711 -0.437 RESID 49 (V): N 118.255 118.255 119.062 -0.807 RESID 49 (V): HA 4.800 4.800 4.618 0.182 RESID 49 (V): CA 61.439 61.439 61.894 -0.455 RESID 49 (V): CB 35.388 35.388 34.921 0.467 RESID 50 (L): N 129.274 129.274 130.674 -1.400 RESID 50 (L): HA 5.033 5.033 5.013 0.020 RESID 50 (L): CA 53.352 53.352 53.737 -0.385 RESID 50 (L): CB 44.062 44.062 42.601 1.461 RESID 51 (S): N 126.789 126.789 124.759 2.030 RESID 51 (S): HA 5.731 5.731 4.838 0.893 RESID 51 (S): CA 58.834 58.834 57.397 1.437 RESID 51 (S): CB 64.977 64.977 63.000 1.977 RESID 52 (V): N 121.777 121.777 128.118 -6.341 RESID 52 (V): HA 5.066 5.066 4.771 0.295 RESID 52 (V): CA 59.535 59.535 60.994 -1.459 RESID 52 (V): CB 36.834 36.834 34.145 2.689 RESID 53 (S): N 120.543 120.543 120.269 0.274 RESID 53 (S): HA 4.811 4.811 4.948 -0.137 RESID 53 (S): CA 57.496 57.496 56.445 1.051 RESID 53 (S): CB 62.623 62.623 65.538 -2.916 RESID 54 (E): N 132.514 132.514 121.920 10.594 RESID 54 (E): HA 4.250 4.250 4.578 -0.328 RESID 54 (E): CA 56.999 56.999 54.836 2.163 RESID 54 (E): CB 32.556 32.556 34.041 -1.485 RESID 55 (N): N 126.517 126.517 119.441 7.076 RESID 55 (N): HA 4.220 4.220 3.824 0.396 RESID 55 (N): CA 54.770 54.770 53.578 1.192 RESID 55 (N): CB 37.314 37.314 36.632 0.682 RESID 56 (S): N 111.183 111.183 112.162 -0.979 RESID 56 (S): HA 4.334 4.334 4.230 0.104 RESID 56 (S): CA 59.966 59.966 60.104 -0.138 RESID 56 (S): CB 62.242 62.242 61.294 0.948 RESID 57 (R): N 121.764 121.764 114.964 6.800 RESID 57 (R): HA 5.167 5.167 4.486 0.681 RESID 57 (R): CA 54.550 54.550 55.361 -0.811 RESID 57 (R): CB 31.886 31.886 30.465 1.421 RESID 58 (V): N 121.800 121.800 122.354 -0.554 RESID 58 (V): HA 4.768 4.768 4.108 0.660 RESID 58 (V): CA 61.818 61.818 62.380 -0.562 RESID 58 (V): CB 34.135 34.135 31.700 2.435 RESID 59 (S): N 124.047 124.047 124.129 -0.082 RESID 59 (S): HA 4.462 4.462 4.568 -0.106 RESID 59 (S): CA 56.629 56.629 57.474 -0.845 RESID 59 (S): CB 66.218 66.218 63.950 2.268 RESID 60 (H): N 121.224 121.224 126.585 -5.361 RESID 60 (H): HA 4.885 4.885 4.732 0.153 RESID 60 (H): CA 54.900 54.900 55.094 -0.194 RESID 60 (H): CB 32.331 32.331 28.777 3.554 RESID 61 (Y): N 124.554 124.554 124.703 -0.149 RESID 61 (Y): HA 4.655 4.655 4.855 -0.200 RESID 61 (Y): CA 57.409 57.409 57.583 -0.174 RESID 61 (Y): CB 39.785 39.785 37.789 1.996 RESID 62 (I): N 126.012 126.012 124.960 1.052 RESID 62 (I): HA 4.298 4.298 4.177 0.121 RESID 62 (I): CA 61.908 61.908 61.398 0.510 RESID 62 (I): CB 38.321 38.321 39.102 -0.781 RESID 63 (I): N 128.058 128.058 130.224 -2.166 RESID 63 (I): HA 4.788 4.788 4.744 0.044 RESID 63 (I): CA 59.629 59.629 60.037 -0.408 RESID 63 (I): CB 39.747 39.747 40.190 -0.443 RESID 64 (N): N 123.459 123.459 126.886 -3.427 RESID 64 (N): HA 4.857 4.857 5.460 -0.603 RESID 64 (N): CA 53.736 53.736 53.072 0.665 RESID 64 (N): CB 41.531 41.531 40.266 1.265 RESID 65 (S): N 121.157 121.157 119.141 2.016 RESID 65 (S): HA 4.548 4.548 4.492 0.056 RESID 65 (S): CA 58.306 58.306 57.996 0.310 RESID 65 (S): CB 62.878 62.878 63.041 -0.163 RESID 66 (L): N 127.550 127.550 127.750 -0.200 RESID 66 (L): HA 4.605 4.605 4.505 0.100 RESID 66 (L): CA 52.888 52.888 52.818 0.070 RESID 66 (L): CB 41.799 41.799 41.501 0.298 RESID 68 (N): HA 4.386 4.386 4.246 0.140 RESID 68 (N): CA 53.365 53.365 54.750 -1.385 RESID 68 (N): CB 36.778 36.778 36.907 -0.129 RESID 69 (R): N 111.626 111.626 119.478 -7.852 RESID 69 (R): HA 3.876 3.876 4.372 -0.496 RESID 69 (R): CA 57.393 57.393 57.425 -0.032 RESID 69 (R): CB 26.665 26.665 30.748 -4.083 RESID 70 (R): N 115.924 115.924 115.298 0.626 RESID 70 (R): HA 4.556 4.556 4.456 0.100 RESID 70 (R): CA 55.509 55.509 54.740 0.769 RESID 70 (R): CB 31.771 31.771 32.451 -0.680 RESID 71 (F): N 116.464 116.464 117.777 -1.313 RESID 71 (F): HA 5.322 5.322 5.444 -0.122 RESID 71 (F): CA 57.528 57.528 56.461 1.067 RESID 71 (F): CB 44.115 44.115 42.114 2.001 RESID 72 (K): N 123.628 123.628 125.082 -1.454 RESID 72 (K): HA 5.483 5.483 4.960 0.523 RESID 72 (K): CA 54.855 54.855 55.584 -0.729 RESID 72 (K): CB 37.710 37.710 33.448 4.262 RESID 73 (I): N 125.100 125.100 127.868 -2.768 RESID 73 (I): HA 4.955 4.955 4.655 0.300 RESID 73 (I): CA 58.935 58.935 60.023 -1.088 RESID 73 (I): CB 40.965 40.965 38.310 2.655 RESID 74 (G): N 117.261 117.261 118.114 -0.853 RESID 74 (G): CA 47.401 47.401 45.196 2.205 RESID 75 (D): N 125.377 125.377 120.103 5.274 RESID 75 (D): HA 4.713 4.713 4.173 0.540 RESID 75 (D): CA 53.815 53.815 56.995 -3.180 RESID 75 (D): CB 41.288 41.288 40.065 1.223 RESID 76 (Q): N 120.368 120.368 119.340 1.028 RESID 76 (Q): CA 54.254 54.254 55.562 -1.308 RESID 76 (Q): CB 31.248 31.248 28.965 2.283 RESID 77 (E): N 120.435 120.435 120.918 -0.483 RESID 77 (E): CA 54.203 54.203 54.266 -0.063 RESID 77 (E): CB 33.141 33.141 32.088 1.053 RESID 78 (F): N 118.302 118.302 121.608 -3.306 RESID 78 (F): HA 4.652 4.652 4.721 -0.069 RESID 78 (F): CA 57.160 57.160 56.657 0.503 RESID 78 (F): CB 45.405 45.405 41.502 3.904 RESID 79 (D): N 119.738 119.738 119.074 0.664 RESID 79 (D): HA 4.462 4.462 4.434 0.028 RESID 79 (D): CA 56.629 56.629 56.324 0.305 RESID 79 (D): CB 41.697 41.697 41.338 0.359 RESID 80 (H): N 108.093 108.093 109.775 -1.682 RESID 80 (H): HA 5.022 5.022 4.885 0.137 RESID 80 (H): CA 54.223 54.223 54.883 -0.660 RESID 80 (H): CB 32.205 32.205 31.082 1.123 RESID 81 (L): N 120.710 120.710 121.102 -0.392 RESID 81 (L): HA 3.804 3.804 4.074 -0.270 RESID 81 (L): CA 58.709 58.709 59.841 -1.132 RESID 81 (L): CB 39.646 39.646 40.035 -0.389 RESID 82 (P): HA 4.020 4.020 4.147 -0.127 RESID 82 (P): CA 67.025 67.025 65.157 1.868 RESID 82 (P): CB 30.962 30.962 30.965 -0.003 RESID 83 (A): N 124.281 124.281 119.204 5.077 RESID 83 (A): HA 4.019 4.019 4.144 -0.125 RESID 83 (A): CA 54.985 54.985 53.765 1.220 RESID 83 (A): CB 18.536 18.536 18.230 0.306 RESID 84 (L): N 123.070 123.070 116.466 6.604 RESID 84 (L): HA 1.917 1.917 2.636 -0.719 RESID 84 (L): CA 58.261 58.261 56.724 1.537 RESID 84 (L): CB 42.544 42.544 41.071 1.473 RESID 85 (L): N 117.940 117.940 119.197 -1.257 RESID 85 (L): HA 3.463 3.463 3.779 -0.316 RESID 85 (L): CA 57.522 57.522 57.700 -0.178 RESID 85 (L): CB 41.242 41.242 41.302 -0.060 RESID 86 (E): N 115.782 115.782 115.826 -0.044 RESID 86 (E): HA 3.540 3.540 3.988 -0.448 RESID 86 (E): CA 58.943 58.943 57.866 1.077 RESID 86 (E): CB 29.561 29.561 29.179 0.382 RESID 87 (F): N 120.966 120.966 119.136 1.830 RESID 87 (F): HA 4.122 4.122 4.264 -0.142 RESID 87 (F): CA 62.090 62.090 59.346 2.744 RESID 87 (F): CB 39.310 39.310 40.538 -1.228 RESID 88 (Y): N 116.579 116.579 117.034 -0.455 RESID 88 (Y): HA 4.933 4.933 4.063 0.870 RESID 88 (Y): CA 61.333 61.333 58.452 2.881 RESID 88 (Y): CB 36.539 36.539 37.429 -0.890 RESID 89 (K): N 117.844 117.844 119.936 -2.092 RESID 89 (K): HA 4.466 4.466 4.077 0.389 RESID 89 (K): CA 59.486 59.486 58.208 1.278 RESID 89 (K): CB 34.523 34.523 32.051 2.472 RESID 90 (I): N 110.972 110.972 111.246 -0.274 RESID 90 (I): HA 4.181 4.181 4.073 0.108 RESID 90 (I): CA 60.516 60.516 61.763 -1.247 RESID 90 (I): CB 39.979 39.979 38.879 1.100 RESID 91 (H): N 118.555 118.555 121.199 -2.644 RESID 91 (H): HA 4.357 4.357 4.182 0.175 RESID 91 (H): CA 55.066 55.066 57.910 -2.844 RESID 91 (H): CB 29.756 29.756 31.302 -1.546 RESID 92 (Y): N 118.135 118.135 113.580 4.555 RESID 92 (Y): HA 4.131 4.131 4.330 -0.199 RESID 92 (Y): CA 58.627 58.627 58.190 0.437 RESID 92 (Y): CB 39.481 39.481 36.224 3.257 RESID 93 (L): N 123.572 123.572 119.298 4.274 RESID 93 (L): HA 4.104 4.104 4.452 -0.348 RESID 93 (L): CA 56.381 56.381 55.283 1.097 RESID 93 (L): CB 38.896 38.896 41.737 -2.841 RESID 94 (D): N 118.194 118.194 117.267 0.927 RESID 94 (D): HA 4.940 4.940 4.672 0.268 RESID 94 (D): CA 56.235 56.235 54.516 1.719 RESID 94 (D): CB 42.078 42.078 41.683 0.395 RESID 95 (T): N 104.844 104.844 113.455 -8.611 RESID 95 (T): HA 4.318 4.318 4.312 0.006 RESID 95 (T): CA 60.756 60.756 63.890 -3.134 RESID 95 (T): CB 71.058 71.058 68.842 2.216 RESID 96 (T): N 116.785 116.785 114.156 2.629 RESID 96 (T): HA 5.129 5.129 4.764 0.365 RESID 96 (T): CA 60.762 60.762 59.353 1.409 RESID 96 (T): CB 71.425 71.425 70.657 0.768 RESID 97 (T): N 114.324 114.324 113.023 1.301 RESID 97 (T): CA 60.383 60.383 59.242 1.141 RESID 97 (T): CB 70.415 70.415 70.877 -0.463 RESID 98 (L): N 116.669 116.669 122.213 -5.544 RESID 98 (L): HA 4.250 4.250 4.142 0.108 RESID 98 (L): CA 54.914 54.914 55.248 -0.334 RESID 98 (L): CB 41.172 41.172 40.698 0.474 RESID 99 (I): N 122.921 122.921 123.943 -1.022 RESID 99 (I): HA 4.415 4.415 4.287 0.128 RESID 99 (I): CA 62.183 62.183 61.612 0.571 RESID 99 (I): CB 40.252 40.252 39.166 1.086 RESID 100 (E): N 114.120 114.120 115.730 -1.610 RESID 100 (E): CA 52.910 52.910 53.429 -0.519 RESID 100 (E): CB 31.155 31.155 32.744 -1.589 RESID 101 (P): HA 4.952 4.952 3.814 1.138 RESID 101 (P): CA 53.312 53.312 61.437 -8.125 RESID 101 (P): CB 31.598 31.598 32.388 -0.790 RESID 102 (A): N 125.844 125.844 124.198 1.646 RESID 102 (A): HA 4.516 4.516 4.310 0.206 RESID 102 (A): CA 49.852 49.852 50.114 -0.262 RESID 102 (A): CB 17.829 17.829 18.308 -0.479 RESID 103 (P): HA 4.283 4.283 4.423 -0.140 RESID 103 (P): CA 62.435 62.435 62.999 -0.564 RESID 103 (P): CB 32.145 32.145 32.502 -0.357 RESID 104 (R): HA 4.004 4.004 4.115 -0.111 RESID 104 (R): CA 56.660 56.660 56.825 -0.165 RESID 106 (P): CA 57.867 57.867 63.465 -5.598 RESID 106 (P): CB 31.942 31.942 31.076 0.866 RESID 107 (S): N 121.197 121.197 118.943 2.254 RESID 107 (S): CA 61.772 61.772 55.875 5.897 RESID 107 (S): CB 63.234 63.234 64.787 -1.553 RESID 109 (P): CA 62.638 62.638 62.931 -0.293 RESID 109 (P): CB 30.970 30.970 32.132 -1.162 RESID 110 (M): N 120.729 120.729 122.139 -1.410 RESID 110 (M): CA 55.310 55.310 54.635 0.675 RESID 110 (M): CB 32.202 32.202 34.175 -1.973 RESID 111 (G): N 110.164 110.164 111.116 -0.952 RESID 111 (G): CA 44.951 44.951 44.481 0.470 RESID 112 (S): N 116.751 116.751 114.997 1.754 RESID 112 (S): CA 55.948 55.948 60.539 -4.591 RESID 112 (S): CB 62.745 62.745 63.128 -0.383 RESID 114 (S): N 119.093 119.093 118.151 0.942 RESID 114 (S): CA 58.005 58.005 59.495 -1.490 RESID 114 (S): CB 63.169 63.169 62.562 0.607 RESID 115 (A): N 126.823 126.823 128.812 -1.989 RESID 115 (A): CA 51.561 51.561 49.675 1.886 RESID 115 (A): CB 17.714 17.714 21.140 -3.426 RESID 120 (T): N 113.858 113.858 110.649 3.209 RESID 120 (T): CA 61.215 61.215 59.191 2.024 RESID 120 (T): CB 69.508 69.508 71.060 -1.552 RESID 121 (A): N 125.807 125.807 120.719 5.088 RESID 121 (A): CA 52.281 52.281 51.325 0.956 RESID 121 (A): CB 18.623 18.623 18.742 -0.119 RESID 123 (D): N 120.411 120.411 122.282 -1.871 RESID 123 (D): CA 54.167 54.167 54.454 -0.287 RESID 123 (D): CB 40.695 40.695 40.623 0.072 RESID 124 (N): N 118.149 118.149 123.583 -5.434 RESID 124 (N): CA 52.771 52.771 53.144 -0.373 RESID 124 (N): CB 38.304 38.304 40.245 -1.941 RESID 125 (L): N 121.358 121.358 121.775 -0.417 RESID 125 (L): CA 54.428 54.428 54.790 -0.362 RESID 125 (L): CB 41.350 41.350 40.218 1.132 RESID 126 (E): N 122.408 122.408 119.646 2.762 RESID 126 (E): CA 54.855 54.855 56.811 -1.956 RESID 126 (E): CB 30.472 30.472 30.830 -0.358 RESID 127 (Y): N 122.790 122.790 122.081 0.709 RESID 127 (Y): CA 56.528 56.528 59.070 -2.542 RESID 127 (Y): CB 40.982 40.982 37.242 3.740 RESID 128 (V): N 112.454 112.454 126.250 -13.796 RESID 128 (V): CA 57.940 57.940 60.709 -2.769 RESID 128 (V): CB 34.935 34.935 36.675 -1.740 RESID 129 (R): N 120.378 120.378 125.570 -5.192 RESID 129 (R): CA 52.534 52.534 53.907 -1.373 RESID 129 (R): CB 32.942 32.942 33.456 -0.514 RESID 130 (T): N 116.642 116.642 116.377 0.265 RESID 130 (T): CA 60.618 60.618 60.973 -0.355 RESID 130 (T): CB 69.170 69.170 70.353 -1.183 RESID 131 (L): N 122.909 122.909 124.328 -1.419 RESID 131 (L): CA 55.122 55.122 55.192 -0.070 RESID 131 (L): CB 43.108 43.108 40.775 2.333 RESID 132 (Y): N 112.904 112.904 119.649 -6.745 RESID 132 (Y): CA 54.230 54.230 58.570 -4.340 RESID 132 (Y): CB 42.672 42.672 40.568 2.104 RESID 133 (D): N 118.068 118.068 120.131 -2.063 RESID 133 (D): CA 54.351 54.351 55.369 -1.018 RESID 133 (D): CB 41.241 41.241 39.747 1.494 RESID 134 (F): N 121.035 121.035 124.598 -3.563 RESID 134 (F): CA 52.552 52.552 55.313 -2.761 RESID 134 (F): CB 41.217 41.217 42.664 -1.447 RESID 137 (N): N 119.181 119.181 115.461 3.720 RESID 137 (N): CA 44.670 44.670 53.445 -8.775 RESID 138 (D): N 120.719 120.719 112.998 7.721 RESID 138 (D): CA 52.992 52.992 55.420 -2.428 RESID 139 (A): N 124.259 124.259 119.295 4.964 RESID 139 (A): CA 54.513 54.513 54.273 0.241 RESID 139 (A): CB 18.045 18.045 18.115 -0.070 RESID 140 (E): N 115.408 115.408 118.769 -3.361 RESID 140 (E): CA 56.181 56.181 56.079 0.102 RESID 140 (E): CB 28.619 28.619 31.340 -2.721 RESID 141 (D): N 121.886 121.886 118.021 3.865 RESID 141 (D): CA 54.736 54.736 53.418 1.318 RESID 141 (D): CB 41.305 41.305 44.420 -3.115 RESID 142 (L): N 127.676 127.676 121.044 6.632 RESID 142 (L): CA 50.955 50.955 51.625 -0.670 RESID 142 (L): CB 42.343 42.343 46.327 -3.984 RESID 144 (F): N 114.466 114.466 120.910 -6.444 RESID 144 (F): CA 55.543 55.543 55.182 0.361 RESID 144 (F): CB 40.581 40.581 41.022 -0.441 RESID 145 (K): N 121.343 121.343 118.785 2.558 RESID 145 (K): CA 53.043 53.043 54.661 -1.618 RESID 145 (K): CB 33.804 33.804 36.480 -2.676 RESID 146 (K): N 123.398 123.398 120.624 2.774 RESID 146 (K): CA 57.883 57.883 56.473 1.410 RESID 146 (K): CB 32.008 32.008 30.065 1.943 RESID 148 (E): N 121.385 121.385 119.217 2.168 RESID 148 (E): CA 56.867 56.867 53.689 3.178 RESID 148 (E): CB 31.649 31.649 32.573 -0.924 RESID 149 (I): N 120.191 120.191 122.896 -2.705 RESID 149 (I): CA 58.621 58.621 60.380 -1.759 RESID 149 (I): CB 36.952 36.952 39.902 -2.950 RESID 150 (L): N 126.835 126.835 125.031 1.804 RESID 150 (L): CA 51.967 51.967 53.012 -1.045 RESID 150 (L): CB 44.182 44.182 46.788 -2.606 RESID 152 (I): N 125.048 125.048 128.491 -3.443 RESID 152 (I): CA 58.331 58.331 60.370 -2.039 RESID 152 (I): CB 34.093 34.093 34.931 -0.839 RESID 154 (E): N 117.382 117.382 117.669 -0.287 RESID 154 (E): CA 55.289 55.289 55.095 0.194 RESID 154 (E): CB 32.842 32.842 33.241 -0.399 RESID 155 (K): N 121.274 121.274 124.063 -2.789 RESID 155 (K): CA 53.022 53.022 52.861 0.161 RESID 155 (K): CB 32.663 32.663 33.260 -0.597 RESID 157 (E): CA 53.785 53.785 54.809 -1.024 RESID 157 (E): CB 32.685 32.685 31.438 1.247 RESID 158 (E): N 117.530 117.530 119.226 -1.696 RESID 158 (E): CA 59.044 59.044 57.863 1.181 RESID 158 (E): CB 29.706 29.706 30.368 -0.662 RESID 159 (Q): N 110.990 110.990 118.158 -7.168 RESID 159 (Q): CA 54.942 54.942 57.148 -2.206 RESID 159 (Q): CB 28.572 28.572 29.826 -1.254 RESID 160 (W): N 120.001 120.001 119.289 0.712 RESID 160 (W): CA 56.175 56.175 56.263 -0.088 RESID 160 (W): CB 31.796 31.796 31.714 0.082 RESID 161 (W): N 120.704 120.704 123.232 -2.528 RESID 161 (W): CA 51.889 51.889 54.274 -2.385 RESID 161 (W): CB 32.772 32.772 31.620 1.151 RESID 162 (S): N 115.780 115.780 119.859 -4.079 RESID 162 (S): CA 57.011 57.011 58.405 -1.394 RESID 162 (S): CB 63.948 63.948 63.635 0.313 RESID 163 (A): N 130.675 130.675 128.504 2.171 RESID 163 (A): CA 50.029 50.029 49.894 0.135 RESID 163 (A): CB 25.500 25.500 22.797 2.703 RESID 164 (R): N 117.594 117.594 120.335 -2.741 RESID 164 (R): CA 52.975 52.975 53.849 -0.874 RESID 164 (R): CB 34.260 34.260 30.547 3.713 RESID 165 (N): N 123.886 123.886 123.333 0.553 RESID 165 (N): CA 50.332 50.332 52.255 -1.923 RESID 165 (N): CB 39.487 39.487 39.689 -0.202 RESID 166 (K): N 118.469 118.469 120.287 -1.818 RESID 166 (K): CA 58.430 58.430 59.443 -1.013 RESID 166 (K): CB 30.918 30.918 32.321 -1.403 RESID 167 (D): N 118.177 118.177 114.370 3.807 RESID 167 (D): CA 54.212 54.212 53.386 0.826 RESID 167 (D): CB 41.178 41.178 40.074 1.104 RESID 168 (G): N 107.922 107.922 108.331 -0.409 RESID 168 (G): CA 44.783 44.783 44.994 -0.211 RESID 169 (R): N 124.284 124.284 120.682 3.602 RESID 169 (R): CA 56.106 56.106 54.430 1.676 RESID 169 (R): CB 29.648 29.648 33.315 -3.667 RESID 171 (G): N 112.491 112.491 113.002 -0.511 RESID 171 (G): CA 45.361 45.361 44.367 0.994 RESID 172 (M): N 117.288 117.288 119.464 -2.176 RESID 172 (M): CA 53.536 53.536 56.753 -3.217 RESID 172 (M): CB 30.838 30.838 33.562 -2.724 RESID 173 (I): N 113.348 113.348 116.780 -3.432 RESID 173 (I): CA 56.284 56.284 57.728 -1.444 RESID 173 (I): CB 40.870 40.870 40.656 0.214 RESID 174 (P): CA 66.290 66.290 61.123 5.167 RESID 174 (P): CB 28.993 28.993 30.919 -1.926 RESID 175 (V): N 127.997 127.997 123.856 4.141 RESID 175 (V): CA 59.356 59.356 67.302 -7.946 RESID 177 (Y): N 115.832 115.832 116.632 -0.800 RESID 177 (Y): CA 56.756 56.756 57.314 -0.558 RESID 177 (Y): CB 37.507 37.507 39.242 -1.735 RESID 178 (V): N 111.416 111.416 113.111 -1.695 RESID 178 (V): CA 58.307 58.307 58.683 -0.376 RESID 178 (V): CB 34.602 34.602 35.411 -0.809 RESID 179 (E): N 118.608 118.608 116.597 2.011 RESID 179 (E): CA 53.114 53.114 56.350 -3.236 RESID 179 (E): CB 32.712 32.712 31.797 0.915 RESID 180 (K): N 124.230 124.230 120.878 3.352 RESID 180 (K): CA 57.318 57.318 55.887 1.431 RESID 180 (K): CB 31.675 31.675 36.028 -4.353 RESID 181 (L): N 125.291 125.291 123.620 1.671 RESID 181 (L): CA 54.470 54.470 55.727 -1.257 RESID 181 (L): CB 41.625 41.625 44.703 -3.078 RESID 182 (V): N 123.378 123.378 120.011 3.367 RESID 182 (V): CA 61.613 61.613 64.394 -2.781 RESID 182 (V): CB 32.085 32.085 31.768 0.317 RESID 183 (R): N 125.862 125.862 122.644 3.218 RESID 183 (R): CA 57.801 57.801 56.766 1.035 RESID 183 (R): CB 30.091 30.091 30.817 -0.726 RESID 185 (S): N 116.511 116.511 119.838 -3.327 RESID 185 (S): CA 58.428 58.428 55.554 2.874 RESID 185 (S): CB 69.737 69.737 64.646 5.091 RESID 190 (H): CA 54.229 54.229 56.675 -2.446 RESID 190 (H): CB 35.112 35.112 30.886 4.226 RESID 191 (G): N 109.535 109.535 110.341 -0.806 RESID 191 (G): CA 45.227 45.227 44.635 0.592 RESID 192 (N): N 118.891 118.891 119.933 -1.042 RESID 192 (N): HA 4.312 4.312 5.044 -0.732 RESID 192 (N): CA 57.787 57.787 53.194 4.593 RESID 193 (R): N 120.781 120.781 124.045 -3.264 RESID 197 (S): HA 4.382 4.382 4.123 0.259 RESID 197 (S): CA 58.661 58.661 59.753 -1.092 RESID 197 (S): CB 62.966 62.966 63.077 -0.111 RESID 198 (Y): N 121.459 121.459 116.596 4.863 RESID 198 (Y): HA 4.544 4.544 4.404 0.140 RESID 198 (Y): CA 58.061 58.061 58.269 -0.208 RESID 198 (Y): CB 38.732 38.732 37.878 0.854 RESID 199 (G): N 110.072 110.072 112.734 -2.662 RESID 199 (G): CA 45.218 45.218 44.619 0.599 RESID 200 (I): N 121.539 121.539 118.206 3.333 RESID 200 (I): CA 58.102 58.102 57.676 0.426 RESID 200 (I): CB 37.760 37.760 40.346 -2.586 RESID 201 (P): CA 53.893 53.893 62.592 -8.699 RESID 201 (P): CB 29.042 29.042 32.719 -3.677 RESID 202 (E): N 122.461 122.461 119.621 2.840 RESID 202 (E): CA 62.490 62.490 53.466 9.024 RESID 202 (E): CB 31.170 31.170 29.804 1.366 RESID 203 (P): CA 62.803 62.803 63.694 -0.891 RESID 203 (P): CB 31.220 31.220 32.410 -1.190 RESID 204 (A): N 123.314 123.314 117.295 6.019 RESID 204 (A): HA 4.182 4.182 4.349 -0.167 RESID 204 (A): CA 52.675 52.675 52.496 0.179 RESID 204 (A): CB 19.451 19.451 19.900 -0.449 RESID 205 (H): N 117.874 117.874 117.238 0.636 RESID 209 (Q): N 119.785 119.785 123.489 -3.704 RESID 209 (Q): CA 61.474 61.474 52.386 9.088 RESID 209 (Q): CB 32.039 32.039 30.383 1.656 RESID 210 (P): HA 4.338 4.338 4.702 -0.364 RESID 210 (P): CA 63.538 63.538 61.731 1.807 RESID 211 (Q): N 119.284 119.284 116.611 2.673 RESID 211 (Q): HA 4.377 4.377 4.594 -0.217 RESID 211 (Q): CA 55.859 55.859 55.945 -0.086 RESID 211 (Q): CB 29.577 29.577 31.742 -2.166 RESID 212 (T): CB 69.890 69.890 71.926 -2.036 RESID 213 (T): N 108.487 108.487 123.058 -14.571 RESID 213 (T): CA 61.236 61.236 64.016 -2.780 RESID 213 (T): CB 69.091 69.091 68.643 0.448 RESID 214 (T): N 119.432 119.432 121.408 -1.976 RESID 214 (T): CA 59.425 59.425 64.296 -4.871 RESID 214 (T): CB 69.251 69.251 67.255 1.996 RESID 215 (P): HA 4.361 4.361 4.381 -0.020 RESID 215 (P): CA 63.320 63.320 63.233 0.087 RESID 215 (P): CB 31.918 31.918 31.728 0.190 RESID 216 (L): N 121.605 121.605 127.630 -6.025 RESID 216 (L): CA 52.203 52.203 51.815 0.388 RESID 216 (L): CB 42.451 42.451 44.459 -2.008 RESID 217 (P): HA 4.398 4.398 4.826 -0.428 RESID 217 (P): CA 62.984 62.984 62.544 0.441 RESID 217 (P): CB 31.968 31.968 31.999 -0.031 RESID 218 (A): N 124.044 124.044 128.190 -4.146 RESID 218 (A): HA 4.309 4.309 4.292 0.017 RESID 218 (A): CA 52.379 52.379 54.042 -1.663 RESID 218 (A): CB 19.245 19.245 19.187 0.058 RESID 219 (V): N 118.897 118.897 117.326 1.571 RESID 219 (V): HA 4.142 4.142 4.222 -0.080 RESID 219 (V): CA 62.102 62.102 62.372 -0.270 RESID 219 (V): CB 32.923 32.923 32.458 0.465 RESID 220 (S): N 119.045 119.045 116.775 2.270 RESID 220 (S): HA 4.435 4.435 4.560 -0.125 RESID 220 (S): CA 58.436 58.436 59.059 -0.623 RESID 220 (S): CB 63.938 63.938 63.795 0.143 RESID 221 (G): N 110.998 110.998 112.745 -1.747 RESID 221 (G): CA 45.286 45.286 45.077 0.209 RESID 222 (S): N 115.516 115.516 117.816 -2.300 RESID 222 (S): HA 4.763 4.763 4.879 -0.116 RESID 222 (S): CA 56.407 56.407 56.553 -0.146 RESID 222 (S): CB 64.090 64.090 64.799 -0.709 RESID 223 (P): HA 4.417 4.417 4.696 -0.279 RESID 223 (P): CA 63.805 63.805 62.788 1.017 RESID 223 (P): CB 32.081 32.081 31.516 0.565 RESID 224 (G): N 109.177 109.177 106.626 2.551 RESID 224 (G): CA 45.182 45.182 44.956 0.226 RESID 225 (A): N 123.624 123.624 123.067 0.557 RESID 225 (A): CA 51.878 51.878 54.251 -2.373 RESID 225 (A): CB 19.169 19.169 17.899 1.270 RESID 226 (A): N 123.209 123.209 120.591 2.618 RESID 226 (A): HA 4.350 4.350 3.891 0.459 RESID 226 (A): CA 52.535 52.535 54.408 -1.873 RESID 226 (A): CB 19.171 19.171 17.044 2.127 RESID 227 (I): N 120.082 120.082 120.430 -0.348 RESID 227 (I): HA 4.177 4.177 3.951 0.226 RESID 227 (I): CA 61.018 61.018 62.954 -1.936 RESID 227 (I): CB 38.872 38.872 38.028 0.845 RESID 228 (T): N 117.201 117.201 118.196 -0.995 RESID 228 (T): HA 4.187 4.187 4.568 -0.381 RESID 228 (T): CA 57.639 57.639 60.440 -2.801 RESID 228 (T): CB 69.945 69.945 69.134 0.811 RESID 229 (P): HA 4.409 4.409 4.403 0.006 RESID 229 (P): CA 62.815 62.815 62.803 0.012 RESID 229 (P): CB 32.179 32.179 32.275 -0.096 RESID 230 (L): N 123.595 123.595 123.717 -0.122 RESID 230 (L): HA 4.595 4.595 4.735 -0.140 RESID 230 (L): CA 53.030 53.030 52.492 0.537 RESID 230 (L): CB 41.725 41.725 41.524 0.201 RESID 231 (P): HA 4.424 4.424 4.599 -0.175 RESID 231 (P): CA 63.144 63.144 63.025 0.119 RESID 231 (P): CB 32.082 32.082 31.645 0.437 RESID 232 (S): N 115.140 115.140 119.658 -4.518 RESID 232 (S): HA 4.492 4.492 4.437 0.055 RESID 232 (S): CA 58.152 58.152 60.055 -1.903 RESID 232 (S): CB 64.017 64.017 63.795 0.222 RESID 233 (T): N 115.138 115.138 113.196 1.942 RESID 233 (T): HA 4.403 4.403 4.533 -0.130 RESID 233 (T): CA 61.889 61.889 60.579 1.310 RESID 233 (T): CB 69.451 69.451 71.535 -2.084 RESID 234 (Q): N 122.022 122.022 121.373 0.649 RESID 234 (Q): HA 4.295 4.295 4.110 0.185 RESID 234 (Q): CA 56.382 56.382 57.367 -0.985 RESID 234 (Q): CB 29.506 29.506 29.111 0.395 RESID 235 (N): N 119.590 119.590 115.932 3.658 RESID 235 (N): HA 4.775 4.775 4.615 0.160 RESID 235 (N): CA 53.191 53.191 52.452 0.740 RESID 235 (N): CB 39.307 39.307 39.961 -0.654 RESID 236 (G): N 109.407 109.407 103.661 5.746 RESID 236 (G): CA 44.727 44.727 44.181 0.546 RESID 237 (P): HA 4.398 4.398 5.000 -0.602 RESID 237 (P): CA 62.860 62.860 62.090 0.770 RESID 237 (P): CB 32.417 32.417 31.642 0.774 RESID 238 (V): N 120.579 120.579 121.615 -1.036 RESID 238 (V): HA 4.195 4.195 4.085 0.110 RESID 238 (V): CA 61.173 61.173 60.693 0.480 RESID 238 (V): CB 34.301 34.301 34.563 -0.262 RESID 239 (F): N 123.541 123.541 123.758 -0.217 RESID 239 (F): HA 5.488 5.488 4.504 0.984 RESID 239 (F): CA 57.022 57.022 57.534 -0.512 RESID 239 (F): CB 42.509 42.509 38.995 3.514 RESID 240 (A): N 120.910 120.910 126.926 -6.016 RESID 240 (A): HA 5.246 5.246 5.455 -0.209 RESID 240 (A): CA 50.223 50.223 50.790 -0.567 RESID 240 (A): CB 23.672 23.672 22.463 1.209 RESID 241 (K): N 121.243 121.243 125.299 -4.056 RESID 241 (K): HA 5.381 5.381 5.400 -0.019 RESID 241 (K): CA 53.648 53.648 54.223 -0.575 RESID 241 (K): CB 35.387 35.387 35.230 0.157 RESID 242 (A): N 126.865 126.865 130.151 -3.286 RESID 242 (A): HA 4.777 4.777 4.735 0.042 RESID 242 (A): CA 52.722 52.722 51.856 0.866 RESID 242 (A): CB 19.246 19.246 19.290 -0.044 RESID 243 (I): N 118.787 118.787 120.569 -1.782 RESID 243 (I): HA 4.454 4.454 4.091 0.363 RESID 243 (I): CA 60.613 60.613 61.591 -0.978 RESID 243 (I): CB 39.232 39.232 37.737 1.495 RESID 244 (Q): N 121.635 121.635 118.676 2.959 RESID 244 (Q): HA 4.283 4.283 4.547 -0.264 RESID 244 (Q): CA 54.750 54.750 53.813 0.937 RESID 244 (Q): CB 32.262 32.262 32.391 -0.129 RESID 245 (K): N 124.348 124.348 118.715 5.633 RESID 245 (K): HA 3.962 3.962 5.591 -1.629 RESID 245 (K): CA 56.413 56.413 54.436 1.977 RESID 245 (K): CB 33.822 33.822 35.171 -1.349 RESID 246 (R): N 127.188 127.188 125.366 1.822 RESID 246 (R): HA 4.662 4.662 4.664 -0.002 RESID 246 (R): CA 56.006 56.006 56.063 -0.057 RESID 246 (R): CB 32.987 32.987 33.117 -0.130 RESID 247 (V): HA 4.518 4.518 4.323 0.195 RESID 247 (V): CA 59.559 59.559 58.602 0.956 RESID 248 (P): HA 4.329 4.329 4.461 -0.132 RESID 248 (P): CA 62.064 62.064 62.535 -0.471 RESID 248 (P): CB 33.002 33.002 31.776 1.226 RESID 249 (C): HA 4.260 4.260 4.452 -0.192 RESID 249 (C): CA 55.886 55.886 56.615 -0.729 RESID 249 (C): CB 34.146 34.146 29.143 5.003 RESID 250 (A): HA 3.927 3.927 4.094 -0.167 RESID 250 (A): CA 54.881 54.881 53.997 0.884 RESID 250 (A): CB 18.442 18.442 18.848 -0.406 RESID 251 (Y): N 110.680 110.680 113.443 -2.763 RESID 251 (Y): HA 4.490 4.490 4.747 -0.257 RESID 251 (Y): CA 56.770 56.770 54.640 2.130 RESID 251 (Y): CB 37.208 37.208 37.745 -0.537 RESID 252 (D): N 121.861 121.861 122.658 -0.797 RESID 252 (D): HA 4.760 4.760 4.357 0.403 RESID 252 (D): CA 52.807 52.807 54.694 -1.887 RESID 252 (D): CB 40.449 40.449 41.490 -1.041 RESID 253 (K): N 123.166 123.166 126.290 -3.124 RESID 253 (K): HA 4.265 4.265 4.386 -0.121 RESID 253 (K): CA 57.598 57.598 55.095 2.503 RESID 253 (K): CB 32.102 32.102 30.744 1.358 RESID 254 (T): N 108.359 108.359 110.888 -2.529 RESID 254 (T): HA 4.514 4.514 3.792 0.722 RESID 254 (T): CA 61.588 61.588 62.821 -1.233 RESID 254 (T): CB 69.820 69.820 67.205 2.615 RESID 255 (A): N 124.773 124.773 123.973 0.800 RESID 255 (A): HA 4.511 4.511 4.667 -0.156 RESID 255 (A): CA 51.921 51.921 50.602 1.319 RESID 255 (A): CB 20.296 20.296 19.739 0.557 RESID 256 (L): N 124.291 124.291 126.701 -2.410 RESID 256 (L): HA 4.328 4.328 4.304 0.024 RESID 256 (L): CA 54.102 54.102 54.738 -0.636 RESID 256 (L): CB 44.665 44.665 43.503 1.162 RESID 257 (A): N 129.605 129.605 128.938 0.667 RESID 257 (A): HA 4.446 4.446 4.705 -0.259 RESID 257 (A): CA 51.731 51.731 51.648 0.083 RESID 257 (A): CB 19.140 19.140 19.258 -0.118 RESID 258 (L): N 119.314 119.314 125.883 -6.569 RESID 258 (L): HA 4.783 4.783 4.621 0.162 RESID 258 (L): CA 53.748 53.748 54.365 -0.617 RESID 258 (L): CB 46.415 46.415 44.557 1.858 RESID 259 (E): N 123.840 123.840 124.873 -1.033 RESID 259 (E): HA 4.437 4.437 4.545 -0.108 RESID 259 (E): CA 53.556 53.556 53.799 -0.243 RESID 259 (E): CB 31.199 31.199 33.187 -1.988 RESID 260 (V): N 122.142 122.142 121.054 1.088 RESID 260 (V): HA 2.925 2.925 4.222 -1.297 RESID 260 (V): CA 65.971 65.971 63.979 1.992 RESID 260 (V): CB 30.788 30.788 29.686 1.103 RESID 261 (G): N 116.007 116.007 117.196 -1.189 RESID 261 (G): CA 44.670 44.670 44.614 0.056 RESID 262 (D): N 121.962 121.962 123.040 -1.078 RESID 262 (D): HA 4.410 4.410 4.701 -0.291 RESID 262 (D): CA 55.989 55.989 55.386 0.603 RESID 262 (D): CB 41.819 41.819 41.791 0.028 RESID 263 (I): N 121.474 121.474 124.613 -3.139 RESID 263 (I): HA 4.691 4.691 4.512 0.179 RESID 263 (I): CA 60.106 60.106 59.581 0.525 RESID 263 (I): CB 36.987 36.987 37.060 -0.073 RESID 264 (V): N 128.739 128.739 129.910 -1.171 RESID 264 (V): HA 4.338 4.338 3.943 0.395 RESID 264 (V): CA 60.119 60.119 62.108 -1.989 RESID 264 (V): CB 34.541 34.541 31.533 3.008 RESID 265 (K): N 128.128 128.128 129.822 -1.694 RESID 265 (K): HA 4.343 4.343 4.223 0.120 RESID 265 (K): CA 55.549 55.549 54.805 0.744 RESID 265 (K): CB 33.148 33.148 31.628 1.520 RESID 266 (V): N 129.602 129.602 125.436 4.166 RESID 266 (V): HA 4.316 4.316 4.290 0.026 RESID 266 (V): CA 63.648 63.648 61.192 2.456 RESID 266 (V): CB 31.499 31.499 34.583 -3.084 RESID 267 (T): N 120.014 120.014 123.581 -3.567 RESID 267 (T): HA 4.297 4.297 4.463 -0.166 RESID 267 (T): CA 62.574 62.574 63.279 -0.704 RESID 267 (T): CB 68.707 68.707 69.560 -0.853 RESID 268 (R): N 120.869 120.869 123.731 -2.862 RESID 268 (R): HA 4.257 4.257 4.785 -0.528 RESID 268 (R): CA 57.117 57.117 54.287 2.830 RESID 268 (R): CB 33.829 33.829 30.599 3.231 RESID 269 (M): N 125.443 125.443 126.013 -0.570 RESID 269 (M): HA 3.196 3.196 4.319 -1.123 RESID 269 (M): CA 53.970 53.970 55.355 -1.385 RESID 269 (M): CB 32.676 32.676 32.697 -0.021 RESID 270 (N): N 119.118 119.118 122.970 -3.852 RESID 270 (N): HA 4.634 4.634 4.701 -0.067 RESID 270 (N): CA 53.644 53.644 53.488 0.156 RESID 270 (N): CB 39.845 39.845 38.921 0.924 RESID 271 (I): N 122.517 122.517 124.988 -2.471 RESID 271 (I): HA 4.108 4.108 4.006 0.102 RESID 271 (I): CA 62.604 62.604 62.484 0.120 RESID 271 (I): CB 38.198 38.198 35.752 2.446 RESID 272 (N): HA 4.527 4.527 4.805 -0.278 RESID 272 (N): CA 53.225 53.225 53.473 -0.248 RESID 272 (N): CB 37.565 37.565 39.618 -2.053 RESID 273 (G): N 107.075 107.075 108.451 -1.376 RESID 273 (G): CA 45.635 45.635 45.453 0.182 RESID 274 (Q): N 120.689 120.689 119.124 1.565 RESID 274 (Q): HA 4.551 4.551 3.680 0.871 RESID 274 (Q): CA 54.556 54.556 56.290 -1.734 RESID 274 (Q): CB 28.572 28.572 28.197 0.375 RESID 275 (W): N 125.527 125.527 124.075 1.452 RESID 275 (W): HA 4.853 4.853 4.835 0.018 RESID 275 (W): CA 54.454 54.454 54.260 0.194 RESID 275 (W): CB 32.069 32.069 31.785 0.284 RESID 276 (E): N 119.052 119.052 120.594 -1.542 RESID 276 (E): HA 5.190 5.190 5.437 -0.247 RESID 276 (E): CA 54.288 54.288 54.895 -0.607 RESID 276 (E): CB 33.643 33.643 32.954 0.689 RESID 277 (G): N 111.446 111.446 112.581 -1.135 RESID 277 (G): CA 46.723 46.723 44.623 2.100 RESID 278 (E): N 117.774 117.774 122.546 -4.772 RESID 278 (E): HA 5.761 5.761 4.757 1.004 RESID 278 (E): CA 54.131 54.131 55.695 -1.564 RESID 278 (E): CB 34.534 34.534 30.676 3.858 RESID 279 (V): N 123.844 123.844 122.978 0.866 RESID 279 (V): HA 4.457 4.457 4.616 -0.159 RESID 279 (V): CA 61.400 61.400 60.502 0.898 RESID 279 (V): CB 34.674 34.674 35.641 -0.967 RESID 280 (N): N 126.059 126.059 121.105 4.954 RESID 280 (N): HA 4.426 4.426 4.410 0.016 RESID 280 (N): CA 54.415 54.415 54.313 0.102 RESID 280 (N): CB 37.888 37.888 36.862 1.026 RESID 281 (G): N 104.651 104.651 103.204 1.447 RESID 281 (G): CA 45.638 45.638 45.084 0.554 RESID 282 (R): N 122.578 122.578 118.992 3.586 RESID 282 (R): HA 4.587 4.587 4.869 -0.282 RESID 282 (R): CA 55.271 55.271 53.836 1.435 RESID 282 (R): CB 31.757 31.757 32.128 -0.371 RESID 283 (K): N 121.650 121.650 120.962 0.688 RESID 283 (K): HA 5.564 5.564 5.363 0.201 RESID 283 (K): CA 54.693 54.693 55.448 -0.755 RESID 283 (K): CB 36.040 36.040 33.490 2.550 RESID 284 (G): CA 46.011 46.011 44.858 1.153 RESID 285 (L): N 119.679 119.679 121.604 -1.925 RESID 285 (L): HA 5.718 5.718 5.529 0.189 RESID 285 (L): CA 53.656 53.656 54.051 -0.396 RESID 285 (L): CB 44.813 44.813 43.168 1.645 RESID 286 (F): N 118.836 118.836 121.353 -2.517 RESID 286 (F): HA 4.991 4.991 5.083 -0.092 RESID 286 (F): CA 55.362 55.362 54.180 1.182 RESID 286 (F): CB 38.787 38.787 39.453 -0.666 RESID 287 (P): HA 4.757 4.757 4.120 0.637 RESID 287 (P): CA 61.416 61.416 62.321 -0.904 RESID 287 (P): CB 31.718 31.718 31.709 0.009 RESID 288 (F): HA 3.384 3.384 4.194 -0.810 RESID 288 (F): CA 59.474 59.474 60.024 -0.550 RESID 288 (F): CB 34.987 34.987 37.398 -2.411 RESID 289 (T): N 107.955 107.955 109.365 -1.410 RESID 289 (T): HA 3.589 3.589 4.175 -0.586 RESID 289 (T): CA 62.243 62.243 63.314 -1.071 RESID 289 (T): CB 69.485 69.485 67.818 1.667 RESID 290 (H): N 119.228 119.228 120.698 -1.470 RESID 290 (H): HA 4.196 4.196 4.699 -0.503 RESID 290 (H): CA 57.635 57.635 57.234 0.401 RESID 290 (H): CB 30.329 30.329 31.178 -0.849 RESID 291 (V): N 110.180 110.180 111.905 -1.725 RESID 291 (V): HA 5.432 5.432 5.002 0.430 RESID 291 (V): CA 58.301 58.301 59.030 -0.729 RESID 291 (V): CB 36.124 36.124 35.117 1.007 RESID 292 (K): N 119.426 119.426 121.705 -2.279 RESID 292 (K): HA 4.857 4.857 4.819 0.038 RESID 292 (K): CA 54.647 54.647 53.338 1.309 RESID 292 (K): CB 36.066 36.066 34.794 1.272 RESID 293 (I): N 128.690 128.690 124.816 3.874 RESID 293 (I): HA 4.509 4.509 4.549 -0.040 RESID 293 (I): CA 62.563 62.563 60.600 1.963 RESID 293 (I): CB 38.076 38.076 36.386 1.690 RESID 294 (F): N 126.639 126.639 126.532 0.107 RESID 294 (F): HA 4.898 4.898 4.986 -0.088 RESID 294 (F): CA 56.335 56.335 55.928 0.407 RESID 294 (F): CB 41.872 41.872 41.939 -0.067 RESID 295 (D): N 122.972 122.972 122.989 -0.017 RESID 295 (D): HA 4.980 4.980 4.772 0.208 RESID 295 (D): CA 51.109 51.109 52.322 -1.213 RESID 295 (D): CB 42.157 42.157 41.649 0.508 RESID 296 (P): HA 4.415 4.415 4.014 0.401 RESID 296 (P): CA 63.547 63.547 64.518 -0.971 RESID 296 (P): CB 32.118 32.118 31.771 0.347 RESID 297 (Q): N 120.700 120.700 116.164 4.536 RESID 297 (Q): HA 4.274 4.274 4.387 -0.113 RESID 297 (Q): CA 56.427 56.427 55.892 0.535 RESID 297 (Q): CB 29.292 29.292 28.561 0.731 RESID 298 (N): HA 4.987 4.987 5.116 -0.129 RESID 298 (N): CA 50.948 50.948 51.557 -0.609 RESID 299 (P): CA 63.406 63.406 62.696 0.710 RESID 299 (P): CB 31.421 31.421 32.484 -1.063 RESID 300 (D): N 119.529 119.529 117.347 2.182 RESID 300 (D): CA 54.178 54.178 56.871 -2.693 RESID 300 (D): CB 40.661 40.661 39.653 1.008 RESID 301 (E): N 120.443 120.443 117.388 3.055 RESID 301 (E): CA 56.188 56.188 57.281 -1.093 RESID 301 (E): CB 29.507 29.507 30.622 -1.115 N HA C CA CB H RESID 3 (S): ----- -0.139 ----- 0.804 -0.278 ----- RESID 4 (A): 0.608 0.158 ----- 0.176 0.642 ----- RESID 5 (R): -7.197 -0.052 ----- -0.461 -0.938 ----- RESID 6 (F): -5.472 -0.213 ----- 0.741 -1.816 ----- RESID 7 (D): -1.257 0.156 ----- -2.383 0.882 ----- RESID 8 (S): ----- -0.611 ----- 2.353 ----- ----- RESID 9 (S): -1.495 -0.158 ----- 0.579 0.507 ----- RESID 10 (D): -2.002 0.165 ----- -1.759 -1.407 ----- RESID 11 (R): -0.580 ----- ----- -0.281 -0.027 ----- RESID 12 (S): -0.247 0.463 ----- 1.216 0.383 ----- RESID 13 (A): -1.287 -0.209 ----- -0.141 -0.112 ----- RESID 14 (W): -4.400 0.123 ----- -0.091 1.521 ----- RESID 15 (Y): -1.776 0.439 ----- -0.747 -2.022 ----- RESID 16 (M): -0.490 -0.027 ----- 0.436 9.150 ----- RESID 17 (G): -2.803 ----- ----- 0.525 ----- ----- RESID 18 (P): ----- 0.227 ----- 0.466 -1.391 ----- RESID 19 (V): 2.425 -0.341 ----- 2.173 -2.026 ----- RESID 20 (S): 9.446 -0.331 ----- 1.597 0.443 ----- RESID 21 (R): 1.310 ----- ----- -0.796 0.543 ----- RESID 22 (Q): -0.350 -0.011 ----- -0.463 0.843 ----- RESID 23 (E): 1.471 0.037 ----- -0.100 2.566 ----- RESID 24 (A): 0.004 -0.219 ----- 0.263 -0.140 ----- RESID 25 (Q): -0.321 -0.146 ----- 1.476 0.681 ----- RESID 26 (T): -2.133 -0.391 ----- -0.015 0.194 ----- RESID 27 (R): -0.786 -0.154 ----- 0.425 -0.152 ----- RESID 28 (L): -2.756 -0.146 ----- 1.389 3.156 ----- RESID 29 (Q): 2.422 -0.560 ----- 2.187 -1.295 ----- RESID 30 (G): 2.800 ----- ----- 0.664 ----- ----- RESID 31 (Q): -0.438 0.222 ----- -2.771 0.555 ----- RESID 32 (R): 4.713 -0.289 ----- 1.555 -0.496 ----- RESID 33 (H): 5.799 0.232 ----- -0.451 1.251 ----- RESID 34 (G): 0.700 ----- ----- 0.918 ----- ----- RESID 35 (M): 4.827 -0.218 ----- 1.919 -3.381 ----- RESID 36 (F): 2.250 0.202 ----- 0.918 2.587 ----- RESID 37 (L): -1.179 -0.565 ----- 1.036 -0.873 ----- RESID 38 (V): -0.846 0.702 ----- -0.314 0.294 ----- RESID 39 (R): -2.995 0.468 ----- -0.007 2.708 ----- RESID 40 (D): 1.370 -0.362 ----- 0.318 -1.390 ----- RESID 41 (S): -8.300 0.065 ----- -1.456 0.536 ----- RESID 42 (S): 6.107 0.046 ----- 1.464 2.257 ----- RESID 43 (T): ----- -0.267 ----- 1.901 -0.162 ----- RESID 44 (C): ----- 0.191 ----- -4.764 11.001 ----- RESID 45 (P): ----- -0.296 ----- -0.052 0.480 ----- RESID 46 (G): 0.028 ----- ----- 0.104 ----- ----- RESID 47 (D): -1.413 0.266 ----- -1.448 -0.134 ----- RESID 48 (Y): 2.877 -0.056 ----- 0.406 -0.437 ----- RESID 49 (V): -0.807 0.182 ----- -0.455 0.467 ----- RESID 50 (L): -1.400 0.020 ----- -0.385 1.461 ----- RESID 51 (S): 2.030 0.893 ----- 1.437 1.977 ----- RESID 52 (V): -6.341 0.295 ----- -1.459 2.689 ----- RESID 53 (S): 0.274 -0.137 ----- 1.051 -2.916 ----- RESID 54 (E): 10.594 -0.328 ----- 2.163 -1.485 ----- RESID 55 (N): 7.076 0.396 ----- 1.192 0.682 ----- RESID 56 (S): -0.979 0.104 ----- -0.138 0.948 ----- RESID 57 (R): 6.800 0.681 ----- -0.811 1.421 ----- RESID 58 (V): -0.554 0.660 ----- -0.562 2.435 ----- RESID 59 (S): -0.082 -0.106 ----- -0.845 2.268 ----- RESID 60 (H): -5.361 0.153 ----- -0.194 3.554 ----- RESID 61 (Y): -0.149 -0.200 ----- -0.174 1.996 ----- RESID 62 (I): 1.052 0.121 ----- 0.510 -0.781 ----- RESID 63 (I): -2.166 0.044 ----- -0.408 -0.443 ----- RESID 64 (N): -3.427 -0.603 ----- 0.665 1.265 ----- RESID 65 (S): 2.016 0.056 ----- 0.310 -0.163 ----- RESID 66 (L): -0.200 0.100 ----- 0.070 0.298 ----- RESID 68 (N): ----- 0.140 ----- -1.385 -0.129 ----- RESID 69 (R): -7.852 -0.496 ----- -0.032 -4.083 ----- RESID 70 (R): 0.626 0.100 ----- 0.769 -0.680 ----- RESID 71 (F): -1.313 -0.122 ----- 1.067 2.001 ----- RESID 72 (K): -1.454 0.523 ----- -0.729 4.262 ----- RESID 73 (I): -2.768 0.300 ----- -1.088 2.655 ----- RESID 74 (G): -0.853 ----- ----- 2.205 ----- ----- RESID 75 (D): 5.274 0.540 ----- -3.180 1.223 ----- RESID 76 (Q): 1.028 ----- ----- -1.308 2.283 ----- RESID 77 (E): -0.483 ----- ----- -0.063 1.053 ----- RESID 78 (F): -3.306 -0.069 ----- 0.503 3.904 ----- RESID 79 (D): 0.664 0.028 ----- 0.305 0.359 ----- RESID 80 (H): -1.682 0.137 ----- -0.660 1.123 ----- RESID 81 (L): -0.392 -0.270 ----- -1.132 -0.389 ----- RESID 82 (P): ----- -0.127 ----- 1.868 -0.003 ----- RESID 83 (A): 5.077 -0.125 ----- 1.220 0.306 ----- RESID 84 (L): 6.604 -0.719 ----- 1.537 1.473 ----- RESID 85 (L): -1.257 -0.316 ----- -0.178 -0.060 ----- RESID 86 (E): -0.044 -0.448 ----- 1.077 0.382 ----- RESID 87 (F): 1.830 -0.142 ----- 2.744 -1.228 ----- RESID 88 (Y): -0.455 0.870 ----- 2.881 -0.890 ----- RESID 89 (K): -2.092 0.389 ----- 1.278 2.472 ----- RESID 90 (I): -0.274 0.108 ----- -1.247 1.100 ----- RESID 91 (H): -2.644 0.175 ----- -2.844 -1.546 ----- RESID 92 (Y): 4.555 -0.199 ----- 0.437 3.257 ----- RESID 93 (L): 4.274 -0.348 ----- 1.097 -2.841 ----- RESID 94 (D): 0.927 0.268 ----- 1.719 0.395 ----- RESID 95 (T): -8.611 0.006 ----- -3.134 2.216 ----- RESID 96 (T): 2.629 0.365 ----- 1.409 0.768 ----- RESID 97 (T): 1.301 ----- ----- 1.141 -0.463 ----- RESID 98 (L): -5.544 0.108 ----- -0.334 0.474 ----- RESID 99 (I): -1.022 0.128 ----- 0.571 1.086 ----- RESID 100 (E): -1.610 ----- ----- -0.519 -1.589 ----- RESID 101 (P): ----- 1.138 ----- -8.125 -0.790 ----- RESID 102 (A): 1.646 0.206 ----- -0.262 -0.479 ----- RESID 103 (P): ----- -0.140 ----- -0.564 -0.357 ----- RESID 104 (R): ----- -0.111 ----- -0.165 ----- ----- RESID 106 (P): ----- ----- ----- -5.598 0.866 ----- RESID 107 (S): 2.254 ----- ----- 5.897 -1.553 ----- RESID 109 (P): ----- ----- ----- -0.293 -1.162 ----- RESID 110 (M): -1.410 ----- ----- 0.675 -1.973 ----- RESID 111 (G): -0.952 ----- ----- 0.470 ----- ----- RESID 112 (S): 1.754 ----- ----- -4.591 -0.383 ----- RESID 114 (S): 0.942 ----- ----- -1.490 0.607 ----- RESID 115 (A): -1.989 ----- ----- 1.886 -3.426 ----- RESID 120 (T): 3.209 ----- ----- 2.024 -1.552 ----- RESID 121 (A): 5.088 ----- ----- 0.956 -0.119 ----- RESID 123 (D): -1.871 ----- ----- -0.287 0.072 ----- RESID 124 (N): -5.434 ----- ----- -0.373 -1.941 ----- RESID 125 (L): -0.417 ----- ----- -0.362 1.132 ----- RESID 126 (E): 2.762 ----- ----- -1.956 -0.358 ----- RESID 127 (Y): 0.709 ----- ----- -2.542 3.740 ----- RESID 128 (V): -13.796 ----- ----- -2.769 -1.740 ----- RESID 129 (R): -5.192 ----- ----- -1.373 -0.514 ----- RESID 130 (T): 0.265 ----- ----- -0.355 -1.183 ----- RESID 131 (L): -1.419 ----- ----- -0.070 2.333 ----- RESID 132 (Y): -6.745 ----- ----- -4.340 2.104 ----- RESID 133 (D): -2.063 ----- ----- -1.018 1.494 ----- RESID 134 (F): -3.563 ----- ----- -2.761 -1.447 ----- RESID 137 (N): 3.720 ----- ----- -8.775 ----- ----- RESID 138 (D): 7.721 ----- ----- -2.428 ----- ----- RESID 139 (A): 4.964 ----- ----- 0.241 -0.070 ----- RESID 140 (E): -3.361 ----- ----- 0.102 -2.721 ----- RESID 141 (D): 3.865 ----- ----- 1.318 -3.115 ----- RESID 142 (L): 6.632 ----- ----- -0.670 -3.984 ----- RESID 144 (F): -6.444 ----- ----- 0.361 -0.441 ----- RESID 145 (K): 2.558 ----- ----- -1.618 -2.676 ----- RESID 146 (K): 2.774 ----- ----- 1.410 1.943 ----- RESID 148 (E): 2.168 ----- ----- 3.178 -0.924 ----- RESID 149 (I): -2.705 ----- ----- -1.759 -2.950 ----- RESID 150 (L): 1.804 ----- ----- -1.045 -2.606 ----- RESID 152 (I): -3.443 ----- ----- -2.039 -0.839 ----- RESID 154 (E): -0.287 ----- ----- 0.194 -0.399 ----- RESID 155 (K): -2.789 ----- ----- 0.161 -0.597 ----- RESID 157 (E): ----- ----- ----- -1.024 1.247 ----- RESID 158 (E): -1.696 ----- ----- 1.181 -0.662 ----- RESID 159 (Q): -7.168 ----- ----- -2.206 -1.254 ----- RESID 160 (W): 0.712 ----- ----- -0.088 0.082 ----- RESID 161 (W): -2.528 ----- ----- -2.385 1.151 ----- RESID 162 (S): -4.079 ----- ----- -1.394 0.313 ----- RESID 163 (A): 2.171 ----- ----- 0.135 2.703 ----- RESID 164 (R): -2.741 ----- ----- -0.874 3.713 ----- RESID 165 (N): 0.553 ----- ----- -1.923 -0.202 ----- RESID 166 (K): -1.818 ----- ----- -1.013 -1.403 ----- RESID 167 (D): 3.807 ----- ----- 0.826 1.104 ----- RESID 168 (G): -0.409 ----- ----- -0.211 ----- ----- RESID 169 (R): 3.602 ----- ----- 1.676 -3.667 ----- RESID 171 (G): -0.511 ----- ----- 0.994 ----- ----- RESID 172 (M): -2.176 ----- ----- -3.217 -2.724 ----- RESID 173 (I): -3.432 ----- ----- -1.444 0.214 ----- RESID 174 (P): ----- ----- ----- 5.167 -1.926 ----- RESID 175 (V): 4.141 ----- ----- -7.946 ----- ----- RESID 177 (Y): -0.800 ----- ----- -0.558 -1.735 ----- RESID 178 (V): -1.695 ----- ----- -0.376 -0.809 ----- RESID 179 (E): 2.011 ----- ----- -3.236 0.915 ----- RESID 180 (K): 3.352 ----- ----- 1.431 -4.353 ----- RESID 181 (L): 1.671 ----- ----- -1.257 -3.078 ----- RESID 182 (V): 3.367 ----- ----- -2.781 0.317 ----- RESID 183 (R): 3.218 ----- ----- 1.035 -0.726 ----- RESID 185 (S): -3.327 ----- ----- 2.874 5.091 ----- RESID 190 (H): ----- ----- ----- -2.446 4.226 ----- RESID 191 (G): -0.806 ----- ----- 0.592 ----- ----- RESID 192 (N): -1.042 -0.732 ----- 4.593 ----- ----- RESID 193 (R): -3.264 ----- ----- ----- ----- ----- RESID 197 (S): ----- 0.259 ----- -1.092 -0.111 ----- RESID 198 (Y): 4.863 0.140 ----- -0.208 0.854 ----- RESID 199 (G): -2.662 ----- ----- 0.599 ----- ----- RESID 200 (I): 3.333 ----- ----- 0.426 -2.586 ----- RESID 201 (P): ----- ----- ----- -8.699 -3.677 ----- RESID 202 (E): 2.840 ----- ----- 9.024 1.366 ----- RESID 203 (P): ----- ----- ----- -0.891 -1.190 ----- RESID 204 (A): 6.019 -0.167 ----- 0.179 -0.449 ----- RESID 205 (H): 0.636 ----- ----- ----- ----- ----- RESID 209 (Q): -3.704 ----- ----- 9.088 1.656 ----- RESID 210 (P): ----- -0.364 ----- 1.807 ----- ----- RESID 211 (Q): 2.673 -0.217 ----- -0.086 -2.166 ----- RESID 212 (T): ----- ----- ----- ----- -2.036 ----- RESID 213 (T): -14.571 ----- ----- -2.780 0.448 ----- RESID 214 (T): -1.976 ----- ----- -4.871 1.996 ----- RESID 215 (P): ----- -0.020 ----- 0.087 0.190 ----- RESID 216 (L): -6.025 ----- ----- 0.388 -2.008 ----- RESID 217 (P): ----- -0.428 ----- 0.441 -0.031 ----- RESID 218 (A): -4.146 0.017 ----- -1.663 0.058 ----- RESID 219 (V): 1.571 -0.080 ----- -0.270 0.465 ----- RESID 220 (S): 2.270 -0.125 ----- -0.623 0.143 ----- RESID 221 (G): -1.747 ----- ----- 0.209 ----- ----- RESID 222 (S): -2.300 -0.116 ----- -0.146 -0.709 ----- RESID 223 (P): ----- -0.279 ----- 1.017 0.565 ----- RESID 224 (G): 2.551 ----- ----- 0.226 ----- ----- RESID 225 (A): 0.557 ----- ----- -2.373 1.270 ----- RESID 226 (A): 2.618 0.459 ----- -1.873 2.127 ----- RESID 227 (I): -0.348 0.226 ----- -1.936 0.845 ----- RESID 228 (T): -0.995 -0.381 ----- -2.801 0.811 ----- RESID 229 (P): ----- 0.006 ----- 0.012 -0.096 ----- RESID 230 (L): -0.122 -0.140 ----- 0.537 0.201 ----- RESID 231 (P): ----- -0.175 ----- 0.119 0.437 ----- RESID 232 (S): -4.518 0.055 ----- -1.903 0.222 ----- RESID 233 (T): 1.942 -0.130 ----- 1.310 -2.084 ----- RESID 234 (Q): 0.649 0.185 ----- -0.985 0.395 ----- RESID 235 (N): 3.658 0.160 ----- 0.740 -0.654 ----- RESID 236 (G): 5.746 ----- ----- 0.546 ----- ----- RESID 237 (P): ----- -0.602 ----- 0.770 0.774 ----- RESID 238 (V): -1.036 0.110 ----- 0.480 -0.262 ----- RESID 239 (F): -0.217 0.984 ----- -0.512 3.514 ----- RESID 240 (A): -6.016 -0.209 ----- -0.567 1.209 ----- RESID 241 (K): -4.056 -0.019 ----- -0.575 0.157 ----- RESID 242 (A): -3.286 0.042 ----- 0.866 -0.044 ----- RESID 243 (I): -1.782 0.363 ----- -0.978 1.495 ----- RESID 244 (Q): 2.959 -0.264 ----- 0.937 -0.129 ----- RESID 245 (K): 5.633 -1.629 ----- 1.977 -1.349 ----- RESID 246 (R): 1.822 -0.002 ----- -0.057 -0.130 ----- RESID 247 (V): ----- 0.195 ----- 0.956 ----- ----- RESID 248 (P): ----- -0.132 ----- -0.471 1.226 ----- RESID 249 (C): ----- -0.192 ----- -0.729 5.003 ----- RESID 250 (A): ----- -0.167 ----- 0.884 -0.406 ----- RESID 251 (Y): -2.763 -0.257 ----- 2.130 -0.537 ----- RESID 252 (D): -0.797 0.403 ----- -1.887 -1.041 ----- RESID 253 (K): -3.124 -0.121 ----- 2.503 1.358 ----- RESID 254 (T): -2.529 0.722 ----- -1.233 2.615 ----- RESID 255 (A): 0.800 -0.156 ----- 1.319 0.557 ----- RESID 256 (L): -2.410 0.024 ----- -0.636 1.162 ----- RESID 257 (A): 0.667 -0.259 ----- 0.083 -0.118 ----- RESID 258 (L): -6.569 0.162 ----- -0.617 1.858 ----- RESID 259 (E): -1.033 -0.108 ----- -0.243 -1.988 ----- RESID 260 (V): 1.088 -1.297 ----- 1.992 1.103 ----- RESID 261 (G): -1.189 ----- ----- 0.056 ----- ----- RESID 262 (D): -1.078 -0.291 ----- 0.603 0.028 ----- RESID 263 (I): -3.139 0.179 ----- 0.525 -0.073 ----- RESID 264 (V): -1.171 0.395 ----- -1.989 3.008 ----- RESID 265 (K): -1.694 0.120 ----- 0.744 1.520 ----- RESID 266 (V): 4.166 0.026 ----- 2.456 -3.084 ----- RESID 267 (T): -3.567 -0.166 ----- -0.704 -0.853 ----- RESID 268 (R): -2.862 -0.528 ----- 2.830 3.231 ----- RESID 269 (M): -0.570 -1.123 ----- -1.385 -0.021 ----- RESID 270 (N): -3.852 -0.067 ----- 0.156 0.924 ----- RESID 271 (I): -2.471 0.102 ----- 0.120 2.446 ----- RESID 272 (N): ----- -0.278 ----- -0.248 -2.053 ----- RESID 273 (G): -1.376 ----- ----- 0.182 ----- ----- RESID 274 (Q): 1.565 0.871 ----- -1.734 0.375 ----- RESID 275 (W): 1.452 0.018 ----- 0.194 0.284 ----- RESID 276 (E): -1.542 -0.247 ----- -0.607 0.689 ----- RESID 277 (G): -1.135 ----- ----- 2.100 ----- ----- RESID 278 (E): -4.772 1.004 ----- -1.564 3.858 ----- RESID 279 (V): 0.866 -0.159 ----- 0.898 -0.967 ----- RESID 280 (N): 4.954 0.016 ----- 0.102 1.026 ----- RESID 281 (G): 1.447 ----- ----- 0.554 ----- ----- RESID 282 (R): 3.586 -0.282 ----- 1.435 -0.371 ----- RESID 283 (K): 0.688 0.201 ----- -0.755 2.550 ----- RESID 284 (G): ----- ----- ----- 1.153 ----- ----- RESID 285 (L): -1.925 0.189 ----- -0.396 1.645 ----- RESID 286 (F): -2.517 -0.092 ----- 1.182 -0.666 ----- RESID 287 (P): ----- 0.637 ----- -0.904 0.009 ----- RESID 288 (F): ----- -0.810 ----- -0.550 -2.411 ----- RESID 289 (T): -1.410 -0.586 ----- -1.071 1.667 ----- RESID 290 (H): -1.470 -0.503 ----- 0.401 -0.849 ----- RESID 291 (V): -1.725 0.430 ----- -0.729 1.007 ----- RESID 292 (K): -2.279 0.038 ----- 1.309 1.272 ----- RESID 293 (I): 3.874 -0.040 ----- 1.963 1.690 ----- RESID 294 (F): 0.107 -0.088 ----- 0.407 -0.067 ----- RESID 295 (D): -0.017 0.208 ----- -1.213 0.508 ----- RESID 296 (P): ----- 0.401 ----- -0.971 0.347 ----- RESID 297 (Q): 4.536 -0.113 ----- 0.535 0.731 ----- RESID 298 (N): ----- -0.129 ----- -0.609 ----- ----- RESID 299 (P): ----- ----- ----- 0.710 -1.063 ----- RESID 300 (D): 2.182 ----- ----- -2.693 1.008 ----- RESID 301 (E): 3.055 ----- ----- -1.093 -1.115 ----- DATA CS_STAT_INFO N RMS: 3.522 ppm Count: 232 Average Difference: 0.228 +/- 3.523 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 182 Average Difference: 0.004 +/- 0.383 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: 2.016 ppm Count: 268 Average Difference: 0.125 +/- 2.016 ppm DATA CS_STAT_INFO CB RMS: 1.951 ppm Count: 242 Average Difference: -0.252 +/- 1.939 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.521 4.521 4.863 -0.342 RESID 2 (S): CA 58.326 58.326 58.084 0.242 RESID 2 (S): CB 64.062 64.062 63.300 0.762 RESID 3 (S): HA 4.465 4.465 4.342 0.123 RESID 3 (S): CA 58.374 58.374 59.698 -1.324 RESID 3 (S): CB 63.920 63.920 63.759 0.161 RESID 4 (A): N 124.841 124.841 122.751 2.090 RESID 4 (A): HA 4.547 4.547 4.608 -0.061 RESID 4 (A): CA 52.737 52.737 51.615 1.122 RESID 4 (A): CB 19.741 19.741 21.267 -1.526 RESID 5 (R): N 120.288 120.288 126.568 -6.280 RESID 5 (R): HA 4.524 4.524 4.669 -0.145 RESID 5 (R): CA 56.082 56.082 56.484 -0.403 RESID 5 (R): CB 30.695 30.695 31.647 -0.952 RESID 6 (F): N 115.382 115.382 121.144 -5.762 RESID 6 (F): HA 4.786 4.786 4.898 -0.112 RESID 6 (F): CA 56.640 56.640 55.612 1.028 RESID 6 (F): CB 39.544 39.544 41.051 -1.507 RESID 7 (D): N 121.822 121.822 123.990 -2.168 RESID 7 (D): HA 4.846 4.846 4.642 0.204 RESID 7 (D): CA 52.327 52.327 54.648 -2.321 RESID 7 (D): CB 41.298 41.298 40.513 0.785 RESID 8 (S): HA 3.950 3.950 4.374 -0.424 RESID 8 (S): CA 61.937 61.937 59.377 2.560 RESID 9 (S): N 114.614 114.614 117.250 -2.636 RESID 9 (S): HA 4.529 4.529 4.707 -0.178 RESID 9 (S): CA 59.851 59.851 59.578 0.273 RESID 9 (S): CB 64.246 64.246 64.853 -0.607 RESID 10 (D): N 121.795 121.795 124.055 -2.260 RESID 10 (D): HA 4.730 4.730 4.659 0.071 RESID 10 (D): CA 52.432 52.432 53.972 -1.540 RESID 10 (D): CB 39.607 39.607 41.382 -1.775 RESID 11 (R): N 125.283 125.283 126.565 -1.282 RESID 11 (R): CA 57.384 57.384 57.946 -0.562 RESID 11 (R): CB 29.555 29.555 29.791 -0.236 RESID 12 (S): N 112.165 112.165 112.615 -0.450 RESID 12 (S): HA 4.695 4.695 4.167 0.528 RESID 12 (S): CA 60.785 60.785 59.997 0.788 RESID 12 (S): CB 62.889 62.889 62.634 0.255 RESID 13 (A): N 122.212 122.212 122.839 -0.627 RESID 13 (A): HA 4.216 4.216 4.349 -0.133 RESID 13 (A): CA 53.562 53.562 53.852 -0.290 RESID 13 (A): CB 19.424 19.424 19.848 -0.424 RESID 14 (W): N 107.511 107.511 112.463 -4.952 RESID 14 (W): HA 4.785 4.785 4.672 0.113 RESID 14 (W): CA 55.212 55.212 55.471 -0.259 RESID 14 (W): CB 32.776 32.776 31.117 1.659 RESID 15 (Y): N 122.295 122.295 123.886 -1.591 RESID 15 (Y): HA 5.436 5.436 4.825 0.611 RESID 15 (Y): CA 56.609 56.609 58.557 -1.948 RESID 15 (Y): CB 36.940 36.940 38.889 -1.949 RESID 16 (M): N 125.885 125.885 124.526 1.359 RESID 16 (M): HA 4.462 4.462 4.432 0.030 RESID 16 (M): CA 53.449 53.449 54.010 -0.561 RESID 16 (M): CB 41.114 41.114 32.705 8.409 RESID 17 (G): N 105.263 105.263 108.361 -3.098 RESID 17 (G): CA 45.803 45.803 45.571 0.232 RESID 18 (P): HA 4.675 4.675 4.446 0.229 RESID 18 (P): CA 63.647 63.647 63.768 -0.121 RESID 18 (P): CB 29.276 29.276 30.270 -0.994 RESID 19 (V): N 125.399 125.399 121.854 3.545 RESID 19 (V): HA 4.011 4.011 4.312 -0.301 RESID 19 (V): CA 62.355 62.355 60.526 1.829 RESID 19 (V): CB 33.468 33.468 34.812 -1.344 RESID 20 (S): N 123.696 123.696 112.736 10.960 RESID 20 (S): HA 4.453 4.453 4.611 -0.158 RESID 20 (S): CA 57.631 57.631 57.254 0.377 RESID 20 (S): CB 65.951 65.951 64.496 1.455 RESID 21 (R): N 122.653 122.653 121.398 1.255 RESID 21 (R): CA 60.111 60.111 59.583 0.528 RESID 21 (R): CB 30.334 30.334 29.819 0.515 RESID 22 (Q): N 116.833 116.833 117.705 -0.872 RESID 22 (Q): HA 4.008 4.008 4.125 -0.117 RESID 22 (Q): CA 59.095 59.095 59.028 0.067 RESID 22 (Q): CB 29.249 29.249 27.945 1.304 RESID 23 (E): N 122.053 122.053 119.803 2.250 RESID 23 (E): HA 4.037 4.037 4.020 0.017 RESID 23 (E): CA 59.081 59.081 59.216 -0.135 RESID 23 (E): CB 31.896 31.896 29.178 2.718 RESID 24 (A): N 121.674 121.674 121.112 0.562 RESID 24 (A): HA 3.762 3.762 3.939 -0.177 RESID 24 (A): CA 55.480 55.480 55.416 0.064 RESID 24 (A): CB 18.163 18.163 18.526 -0.364 RESID 25 (Q): N 116.182 116.182 117.026 -0.844 RESID 25 (Q): HA 3.950 3.950 4.146 -0.196 RESID 25 (Q): CA 59.651 59.651 58.298 1.353 RESID 25 (Q): CB 29.308 29.308 29.110 0.198 RESID 26 (T): N 115.450 115.450 113.467 1.983 RESID 26 (T): HA 3.920 3.920 4.315 -0.395 RESID 26 (T): CA 66.335 66.335 64.414 1.921 RESID 26 (T): CB 68.876 68.876 68.861 0.015 RESID 27 (R): N 119.096 119.096 117.894 1.202 RESID 27 (R): HA 4.047 4.047 4.391 -0.344 RESID 27 (R): CA 58.528 58.528 57.430 1.098 RESID 27 (R): CB 30.184 30.184 30.623 -0.439 RESID 28 (L): N 114.483 114.483 119.466 -4.983 RESID 28 (L): HA 4.325 4.325 4.468 -0.143 RESID 28 (L): CA 55.143 55.143 53.697 1.446 RESID 28 (L): CB 44.902 44.902 42.584 2.318 RESID 29 (Q): N 121.312 121.312 118.549 2.763 RESID 29 (Q): HA 3.856 3.856 4.212 -0.356 RESID 29 (Q): CA 57.691 57.691 56.618 1.073 RESID 29 (Q): CB 27.293 27.293 28.221 -0.928 RESID 30 (G): N 116.629 116.629 113.967 2.662 RESID 30 (G): CA 45.491 45.491 45.099 0.392 RESID 31 (Q): N 117.931 117.931 119.023 -1.092 RESID 31 (Q): HA 4.329 4.329 4.071 0.258 RESID 31 (Q): CA 53.910 53.910 57.224 -3.314 RESID 31 (Q): CB 29.574 29.574 27.962 1.612 RESID 32 (R): N 124.158 124.158 119.046 5.112 RESID 32 (R): HA 3.940 3.940 4.216 -0.276 RESID 32 (R): CA 56.770 56.770 55.564 1.206 RESID 32 (R): CB 30.074 30.074 30.421 -0.346 RESID 33 (H): N 122.068 122.068 116.672 5.396 RESID 33 (H): HA 4.627 4.627 4.431 0.196 RESID 33 (H): CA 55.858 55.858 56.355 -0.497 RESID 33 (H): CB 28.648 28.648 28.138 0.510 RESID 34 (G): N 109.357 109.357 108.365 0.992 RESID 34 (G): CA 45.967 45.967 45.129 0.838 RESID 35 (M): N 125.156 125.156 119.564 5.592 RESID 35 (M): HA 5.750 5.750 5.784 -0.034 RESID 35 (M): CA 55.762 55.762 53.112 2.650 RESID 35 (M): CB 32.706 32.706 33.820 -1.114 RESID 36 (F): N 123.311 123.311 118.594 4.717 RESID 36 (F): HA 5.985 5.985 5.752 0.233 RESID 36 (F): CA 55.755 55.755 55.332 0.423 RESID 36 (F): CB 45.197 45.197 42.828 2.369 RESID 37 (L): N 114.733 114.733 116.063 -1.330 RESID 37 (L): HA 4.489 4.489 5.157 -0.668 RESID 37 (L): CA 55.382 55.382 54.469 0.913 RESID 37 (L): CB 44.791 44.791 45.481 -0.690 RESID 38 (V): N 121.122 121.122 121.951 -0.829 RESID 38 (V): HA 5.504 5.504 4.941 0.563 RESID 38 (V): CA 61.316 61.316 61.530 -0.214 RESID 38 (V): CB 33.302 33.302 34.127 -0.826 RESID 39 (R): N 123.982 123.982 125.599 -1.617 RESID 39 (R): HA 5.444 5.444 4.849 0.595 RESID 39 (R): CA 52.558 52.558 53.210 -0.652 RESID 39 (R): CB 34.980 34.980 33.472 1.508 RESID 40 (D): N 122.330 122.330 120.889 1.441 RESID 40 (D): HA 4.785 4.785 5.229 -0.444 RESID 40 (D): CA 55.334 55.334 55.404 -0.070 RESID 40 (D): CB 40.650 40.650 42.025 -1.375 RESID 41 (S): N 114.352 114.352 119.519 -5.167 RESID 41 (S): HA 4.506 4.506 4.594 -0.088 RESID 41 (S): CA 57.525 57.525 58.649 -1.124 RESID 41 (S): CB 63.706 63.706 64.635 -0.929 RESID 42 (S): N 126.932 126.932 117.694 9.238 RESID 42 (S): HA 4.410 4.410 4.708 -0.298 RESID 42 (S): CA 60.362 60.362 58.088 2.274 RESID 42 (S): CB 63.707 63.707 62.265 1.442 RESID 43 (T): HA 4.097 4.097 4.473 -0.376 RESID 43 (T): CA 64.722 64.722 62.136 2.586 RESID 43 (T): CB 69.439 69.439 69.843 -0.404 RESID 44 (C): HA 5.100 5.100 4.955 0.145 RESID 44 (C): CA 51.779 51.779 56.034 -4.255 RESID 44 (C): CB 41.314 41.314 29.806 11.508 RESID 45 (P): HA 4.278 4.278 4.380 -0.102 RESID 45 (P): CA 64.151 64.151 64.342 -0.191 RESID 45 (P): CB 31.596 31.596 31.564 0.031 RESID 46 (G): N 114.458 114.458 113.773 0.685 RESID 46 (G): CA 45.225 45.225 44.787 0.438 RESID 47 (D): N 121.015 121.015 121.552 -0.537 RESID 47 (D): HA 5.235 5.235 4.736 0.499 RESID 47 (D): CA 53.591 53.591 54.670 -1.079 RESID 47 (D): CB 41.707 41.707 42.192 -0.485 RESID 48 (Y): N 118.644 118.644 119.371 -0.727 RESID 48 (Y): HA 5.431 5.431 5.328 0.103 RESID 48 (Y): CA 56.891 56.891 55.809 1.082 RESID 48 (Y): CB 43.274 43.274 42.456 0.818 RESID 49 (V): N 118.255 118.255 118.939 -0.684 RESID 49 (V): HA 4.800 4.800 4.550 0.250 RESID 49 (V): CA 61.439 61.439 61.928 -0.489 RESID 49 (V): CB 35.388 35.388 34.384 1.004 RESID 50 (L): N 129.274 129.274 131.111 -1.837 RESID 50 (L): HA 5.033 5.033 5.245 -0.212 RESID 50 (L): CA 53.352 53.352 53.478 -0.126 RESID 50 (L): CB 44.062 44.062 42.484 1.578 RESID 51 (S): N 126.789 126.789 124.111 2.678 RESID 51 (S): HA 5.731 5.731 4.934 0.797 RESID 51 (S): CA 58.834 58.834 57.395 1.440 RESID 51 (S): CB 64.977 64.977 63.625 1.352 RESID 52 (V): N 121.777 121.777 126.054 -4.277 RESID 52 (V): HA 5.066 5.066 4.857 0.209 RESID 52 (V): CA 59.535 59.535 60.405 -0.870 RESID 52 (V): CB 36.834 36.834 35.371 1.463 RESID 53 (S): N 120.543 120.543 120.573 -0.030 RESID 53 (S): HA 4.811 4.811 4.680 0.131 RESID 53 (S): CA 57.496 57.496 57.628 -0.132 RESID 53 (S): CB 62.623 62.623 63.673 -1.050 RESID 54 (E): N 132.514 132.514 123.598 8.916 RESID 54 (E): HA 4.250 4.250 4.571 -0.321 RESID 54 (E): CA 56.999 56.999 54.658 2.341 RESID 54 (E): CB 32.556 32.556 34.851 -2.295 RESID 55 (N): N 126.517 126.517 119.020 7.497 RESID 55 (N): HA 4.220 4.220 3.777 0.443 RESID 55 (N): CA 54.770 54.770 53.681 1.089 RESID 55 (N): CB 37.314 37.314 37.317 -0.003 RESID 56 (S): N 111.183 111.183 116.024 -4.841 RESID 56 (S): HA 4.334 4.334 4.101 0.233 RESID 56 (S): CA 59.966 59.966 60.008 -0.042 RESID 56 (S): CB 62.242 62.242 61.980 0.263 RESID 57 (R): N 121.764 121.764 118.525 3.239 RESID 57 (R): HA 5.167 5.167 4.422 0.745 RESID 57 (R): CA 54.550 54.550 55.897 -1.347 RESID 57 (R): CB 31.886 31.886 31.922 -0.036 RESID 58 (V): N 121.800 121.800 121.889 -0.089 RESID 58 (V): HA 4.768 4.768 4.183 0.585 RESID 58 (V): CA 61.818 61.818 62.775 -0.957 RESID 58 (V): CB 34.135 34.135 31.695 2.441 RESID 59 (S): N 124.047 124.047 122.405 1.642 RESID 59 (S): HA 4.462 4.462 4.523 -0.061 RESID 59 (S): CA 56.629 56.629 57.099 -0.470 RESID 59 (S): CB 66.218 66.218 63.879 2.339 RESID 60 (H): N 121.224 121.224 125.803 -4.579 RESID 60 (H): HA 4.885 4.885 4.567 0.318 RESID 60 (H): CA 54.900 54.900 55.050 -0.149 RESID 60 (H): CB 32.331 32.331 29.373 2.958 RESID 61 (Y): N 124.554 124.554 124.225 0.329 RESID 61 (Y): HA 4.655 4.655 4.736 -0.081 RESID 61 (Y): CA 57.409 57.409 56.748 0.661 RESID 61 (Y): CB 39.785 39.785 38.286 1.499 RESID 62 (I): N 126.012 126.012 124.265 1.747 RESID 62 (I): HA 4.298 4.298 4.348 -0.050 RESID 62 (I): CA 61.908 61.908 61.876 0.032 RESID 62 (I): CB 38.321 38.321 38.998 -0.677 RESID 63 (I): N 128.058 128.058 128.704 -0.646 RESID 63 (I): HA 4.788 4.788 4.504 0.284 RESID 63 (I): CA 59.629 59.629 60.040 -0.411 RESID 63 (I): CB 39.747 39.747 39.289 0.458 RESID 64 (N): N 123.459 123.459 127.088 -3.629 RESID 64 (N): HA 4.857 4.857 5.415 -0.558 RESID 64 (N): CA 53.736 53.736 53.076 0.660 RESID 64 (N): CB 41.531 41.531 40.191 1.340 RESID 65 (S): N 121.157 121.157 118.733 2.424 RESID 65 (S): HA 4.548 4.548 4.620 -0.072 RESID 65 (S): CA 58.306 58.306 57.997 0.309 RESID 65 (S): CB 62.878 62.878 63.299 -0.421 RESID 66 (L): N 127.550 127.550 129.257 -1.707 RESID 66 (L): HA 4.605 4.605 4.663 -0.058 RESID 66 (L): CA 52.888 52.888 52.516 0.372 RESID 66 (L): CB 41.799 41.799 41.765 0.034 RESID 68 (N): HA 4.386 4.386 4.657 -0.271 RESID 68 (N): CA 53.365 53.365 52.780 0.585 RESID 68 (N): CB 36.778 36.778 37.764 -0.986 RESID 69 (R): N 111.626 111.626 118.054 -6.428 RESID 69 (R): HA 3.876 3.876 3.755 0.121 RESID 69 (R): CA 57.393 57.393 56.940 0.453 RESID 69 (R): CB 26.665 26.665 28.233 -1.568 RESID 70 (R): N 115.924 115.924 117.381 -1.457 RESID 70 (R): HA 4.556 4.556 4.828 -0.272 RESID 70 (R): CA 55.509 55.509 53.900 1.609 RESID 70 (R): CB 31.771 31.771 34.490 -2.719 RESID 71 (F): N 116.464 116.464 118.624 -2.160 RESID 71 (F): HA 5.322 5.322 5.656 -0.334 RESID 71 (F): CA 57.528 57.528 56.340 1.188 RESID 71 (F): CB 44.115 44.115 42.065 2.050 RESID 72 (K): N 123.628 123.628 126.307 -2.679 RESID 72 (K): HA 5.483 5.483 5.027 0.456 RESID 72 (K): CA 54.855 54.855 54.843 0.012 RESID 72 (K): CB 37.710 37.710 34.443 3.267 RESID 73 (I): N 125.100 125.100 129.966 -4.866 RESID 73 (I): HA 4.955 4.955 4.552 0.403 RESID 73 (I): CA 58.935 58.935 60.696 -1.761 RESID 73 (I): CB 40.965 40.965 37.273 3.692 RESID 74 (G): N 117.261 117.261 114.892 2.369 RESID 74 (G): CA 47.401 47.401 46.627 0.774 RESID 75 (D): N 125.377 125.377 118.186 7.191 RESID 75 (D): HA 4.713 4.713 4.541 0.172 RESID 75 (D): CA 53.815 53.815 54.184 -0.369 RESID 75 (D): CB 41.288 41.288 41.453 -0.166 RESID 76 (Q): N 120.368 120.368 120.948 -0.580 RESID 76 (Q): CA 54.254 54.254 55.958 -1.704 RESID 76 (Q): CB 31.248 31.248 28.698 2.550 RESID 77 (E): N 120.435 120.435 123.168 -2.733 RESID 77 (E): CA 54.203 54.203 55.983 -1.780 RESID 77 (E): CB 33.141 33.141 29.603 3.538 RESID 78 (F): N 118.302 118.302 124.745 -6.443 RESID 78 (F): HA 4.652 4.652 4.649 0.003 RESID 78 (F): CA 57.160 57.160 56.967 0.193 RESID 78 (F): CB 45.405 45.405 40.957 4.448 RESID 79 (D): N 119.738 119.738 120.858 -1.120 RESID 79 (D): HA 4.462 4.462 4.538 -0.076 RESID 79 (D): CA 56.629 56.629 56.831 -0.202 RESID 79 (D): CB 41.697 41.697 41.524 0.173 RESID 80 (H): N 108.093 108.093 110.765 -2.672 RESID 80 (H): HA 5.022 5.022 5.131 -0.109 RESID 80 (H): CA 54.223 54.223 55.056 -0.833 RESID 80 (H): CB 32.205 32.205 31.363 0.842 RESID 81 (L): N 120.710 120.710 121.255 -0.545 RESID 81 (L): HA 3.804 3.804 4.129 -0.325 RESID 81 (L): CA 58.709 58.709 59.860 -1.151 RESID 81 (L): CB 39.646 39.646 40.220 -0.574 RESID 82 (P): HA 4.020 4.020 4.118 -0.098 RESID 82 (P): CA 67.025 67.025 64.573 2.452 RESID 82 (P): CB 30.962 30.962 30.766 0.196 RESID 83 (A): N 124.281 124.281 119.860 4.421 RESID 83 (A): HA 4.019 4.019 4.148 -0.129 RESID 83 (A): CA 54.985 54.985 53.976 1.009 RESID 83 (A): CB 18.536 18.536 18.345 0.191 RESID 84 (L): N 123.070 123.070 116.111 6.959 RESID 84 (L): HA 1.917 1.917 3.009 -1.092 RESID 84 (L): CA 58.261 58.261 56.803 1.458 RESID 84 (L): CB 42.544 42.544 40.825 1.719 RESID 85 (L): N 117.940 117.940 118.609 -0.669 RESID 85 (L): HA 3.463 3.463 3.957 -0.494 RESID 85 (L): CA 57.522 57.522 57.407 0.115 RESID 85 (L): CB 41.242 41.242 41.263 -0.021 RESID 86 (E): N 115.782 115.782 115.742 0.040 RESID 86 (E): HA 3.540 3.540 4.124 -0.584 RESID 86 (E): CA 58.943 58.943 57.255 1.688 RESID 86 (E): CB 29.561 29.561 29.658 -0.097 RESID 87 (F): N 120.966 120.966 119.520 1.446 RESID 87 (F): HA 4.122 4.122 4.311 -0.189 RESID 87 (F): CA 62.090 62.090 59.910 2.180 RESID 87 (F): CB 39.310 39.310 39.984 -0.674 RESID 88 (Y): N 116.579 116.579 117.706 -1.127 RESID 88 (Y): HA 4.933 4.933 4.106 0.827 RESID 88 (Y): CA 61.333 61.333 58.718 2.615 RESID 88 (Y): CB 36.539 36.539 37.250 -0.711 RESID 89 (K): N 117.844 117.844 120.144 -2.300 RESID 89 (K): HA 4.466 4.466 4.098 0.368 RESID 89 (K): CA 59.486 59.486 58.652 0.834 RESID 89 (K): CB 34.523 34.523 32.286 2.236 RESID 90 (I): N 110.972 110.972 111.108 -0.136 RESID 90 (I): HA 4.181 4.181 4.079 0.102 RESID 90 (I): CA 60.516 60.516 61.663 -1.147 RESID 90 (I): CB 39.979 39.979 39.451 0.528 RESID 91 (H): N 118.555 118.555 120.424 -1.869 RESID 91 (H): HA 4.357 4.357 4.290 0.067 RESID 91 (H): CA 55.066 55.066 57.298 -2.232 RESID 91 (H): CB 29.756 29.756 30.976 -1.220 RESID 92 (Y): N 118.135 118.135 112.603 5.532 RESID 92 (Y): HA 4.131 4.131 4.141 -0.010 RESID 92 (Y): CA 58.627 58.627 59.110 -0.483 RESID 92 (Y): CB 39.481 39.481 36.989 2.492 RESID 93 (L): N 123.572 123.572 117.869 5.703 RESID 93 (L): HA 4.104 4.104 4.657 -0.553 RESID 93 (L): CA 56.381 56.381 54.392 1.988 RESID 93 (L): CB 38.896 38.896 43.143 -4.247 RESID 94 (D): N 118.194 118.194 117.238 0.956 RESID 94 (D): HA 4.940 4.940 4.613 0.327 RESID 94 (D): CA 56.235 56.235 55.598 0.637 RESID 94 (D): CB 42.078 42.078 42.659 -0.581 RESID 95 (T): N 104.844 104.844 113.641 -8.797 RESID 95 (T): HA 4.318 4.318 4.211 0.107 RESID 95 (T): CA 60.756 60.756 62.227 -1.471 RESID 95 (T): CB 71.058 71.058 70.355 0.703 RESID 96 (T): N 116.785 116.785 117.070 -0.285 RESID 96 (T): HA 5.129 5.129 4.974 0.155 RESID 96 (T): CA 60.762 60.762 60.054 0.708 RESID 96 (T): CB 71.425 71.425 71.071 0.354 RESID 97 (T): N 114.324 114.324 112.649 1.675 RESID 97 (T): CA 60.383 60.383 59.425 0.958 RESID 97 (T): CB 70.415 70.415 71.355 -0.940 RESID 98 (L): N 116.669 116.669 122.241 -5.572 RESID 98 (L): HA 4.250 4.250 4.115 0.135 RESID 98 (L): CA 54.914 54.914 55.359 -0.445 RESID 98 (L): CB 41.172 41.172 40.474 0.698 RESID 99 (I): N 122.921 122.921 123.539 -0.618 RESID 99 (I): HA 4.415 4.415 4.190 0.225 RESID 99 (I): CA 62.183 62.183 61.631 0.552 RESID 99 (I): CB 40.252 40.252 38.935 1.317 RESID 100 (E): N 114.120 114.120 115.547 -1.427 RESID 100 (E): CA 52.910 52.910 53.525 -0.615 RESID 100 (E): CB 31.155 31.155 32.882 -1.727 RESID 101 (P): HA 4.952 4.952 3.427 1.525 RESID 101 (P): CA 53.312 53.312 61.857 -8.545 RESID 101 (P): CB 31.598 31.598 31.900 -0.302 RESID 102 (A): N 125.844 125.844 124.050 1.794 RESID 102 (A): HA 4.516 4.516 4.305 0.211 RESID 102 (A): CA 49.852 49.852 49.968 -0.116 RESID 102 (A): CB 17.829 17.829 18.419 -0.590 RESID 103 (P): HA 4.283 4.283 4.313 -0.030 RESID 103 (P): CA 62.435 62.435 62.518 -0.083 RESID 103 (P): CB 32.145 32.145 32.296 -0.151 RESID 104 (R): HA 4.004 4.004 4.243 -0.239 RESID 104 (R): CA 56.660 56.660 55.882 0.778 RESID 106 (P): CA 57.867 57.867 63.725 -5.858 RESID 106 (P): CB 31.942 31.942 31.711 0.231 RESID 107 (S): N 121.197 121.197 123.005 -1.808 RESID 107 (S): CA 61.772 61.772 57.789 3.983 RESID 107 (S): CB 63.234 63.234 62.834 0.400 RESID 109 (P): CA 62.638 62.638 63.936 -1.298 RESID 109 (P): CB 30.970 30.970 30.552 0.418 RESID 110 (M): N 120.729 120.729 117.341 3.388 RESID 110 (M): CA 55.310 55.310 55.752 -0.441 RESID 110 (M): CB 32.202 32.202 33.766 -1.564 RESID 111 (G): N 110.164 110.164 107.765 2.399 RESID 111 (G): CA 44.951 44.951 44.867 0.084 RESID 112 (S): N 116.751 116.751 119.167 -2.416 RESID 112 (S): CA 55.948 55.948 58.202 -2.254 RESID 112 (S): CB 62.745 62.745 63.927 -1.182 RESID 114 (S): N 119.093 119.093 121.446 -2.353 RESID 114 (S): CA 58.005 58.005 59.165 -1.160 RESID 114 (S): CB 63.169 63.169 62.644 0.525 RESID 115 (A): N 126.823 126.823 129.292 -2.469 RESID 115 (A): CA 51.561 51.561 52.471 -0.910 RESID 115 (A): CB 17.714 17.714 18.402 -0.688 RESID 120 (T): N 113.858 113.858 119.347 -5.489 RESID 120 (T): CA 61.215 61.215 62.090 -0.875 RESID 120 (T): CB 69.508 69.508 68.379 1.129 RESID 121 (A): N 125.807 125.807 125.559 0.248 RESID 121 (A): CA 52.281 52.281 52.324 -0.043 RESID 121 (A): CB 18.623 18.623 18.962 -0.339 RESID 123 (D): N 120.411 120.411 122.691 -2.280 RESID 123 (D): CA 54.167 54.167 53.043 1.124 RESID 123 (D): CB 40.695 40.695 41.139 -0.444 RESID 124 (N): N 118.149 118.149 121.390 -3.241 RESID 124 (N): CA 52.771 52.771 52.443 0.328 RESID 124 (N): CB 38.304 38.304 39.494 -1.190 RESID 125 (L): N 121.358 121.358 121.855 -0.497 RESID 125 (L): CA 54.428 54.428 55.965 -1.537 RESID 125 (L): CB 41.350 41.350 41.344 0.006 RESID 126 (E): N 122.408 122.408 124.286 -1.878 RESID 126 (E): CA 54.855 54.855 56.453 -1.598 RESID 126 (E): CB 30.472 30.472 31.273 -0.801 RESID 127 (Y): N 122.790 122.790 121.208 1.582 RESID 127 (Y): CA 56.528 56.528 57.672 -1.144 RESID 127 (Y): CB 40.982 40.982 38.147 2.835 RESID 128 (V): N 112.454 112.454 126.018 -13.564 RESID 128 (V): CA 57.940 57.940 60.776 -2.837 RESID 128 (V): CB 34.935 34.935 35.268 -0.333 RESID 129 (R): N 120.378 120.378 126.015 -5.637 RESID 129 (R): CA 52.534 52.534 53.068 -0.534 RESID 129 (R): CB 32.942 32.942 32.843 0.099 RESID 130 (T): N 116.642 116.642 111.148 5.494 RESID 130 (T): CA 60.618 60.618 60.363 0.255 RESID 130 (T): CB 69.170 69.170 71.240 -2.070 RESID 131 (L): N 122.909 122.909 122.589 0.320 RESID 131 (L): CA 55.122 55.122 55.842 -0.720 RESID 131 (L): CB 43.108 43.108 43.105 0.003 RESID 132 (Y): N 112.904 112.904 119.838 -6.934 RESID 132 (Y): CA 54.230 54.230 60.852 -6.622 RESID 132 (Y): CB 42.672 42.672 39.385 3.288 RESID 133 (D): N 118.068 118.068 118.615 -0.547 RESID 133 (D): CA 54.351 54.351 55.307 -0.956 RESID 133 (D): CB 41.241 41.241 40.047 1.194 RESID 134 (F): N 121.035 121.035 124.415 -3.380 RESID 134 (F): CA 52.552 52.552 54.625 -2.073 RESID 134 (F): CB 41.217 41.217 41.432 -0.215 RESID 137 (N): N 119.181 119.181 117.868 1.313 RESID 137 (N): CA 44.670 44.670 54.391 -9.721 RESID 138 (D): N 120.719 120.719 119.863 0.856 RESID 138 (D): CA 52.992 52.992 53.912 -0.920 RESID 139 (A): N 124.259 124.259 121.866 2.393 RESID 139 (A): CA 54.513 54.513 53.545 0.968 RESID 139 (A): CB 18.045 18.045 19.071 -1.026 RESID 140 (E): N 115.408 115.408 117.355 -1.947 RESID 140 (E): CA 56.181 56.181 57.016 -0.834 RESID 140 (E): CB 28.619 28.619 31.682 -3.063 RESID 141 (D): N 121.886 121.886 120.079 1.807 RESID 141 (D): CA 54.736 54.736 53.288 1.448 RESID 141 (D): CB 41.305 41.305 43.082 -1.777 RESID 142 (L): N 127.676 127.676 126.911 0.765 RESID 142 (L): CA 50.955 50.955 52.386 -1.431 RESID 142 (L): CB 42.343 42.343 43.719 -1.376 RESID 144 (F): N 114.466 114.466 120.570 -6.104 RESID 144 (F): CA 55.543 55.543 55.166 0.377 RESID 144 (F): CB 40.581 40.581 40.731 -0.150 RESID 145 (K): N 121.343 121.343 119.434 1.909 RESID 145 (K): CA 53.043 53.043 54.069 -1.026 RESID 145 (K): CB 33.804 33.804 34.088 -0.284 RESID 146 (K): N 123.398 123.398 119.066 4.332 RESID 146 (K): CA 57.883 57.883 57.480 0.403 RESID 146 (K): CB 32.008 32.008 33.158 -1.151 RESID 148 (E): N 121.385 121.385 121.131 0.254 RESID 148 (E): CA 56.867 56.867 53.494 3.373 RESID 148 (E): CB 31.649 31.649 32.229 -0.580 RESID 149 (I): N 120.191 120.191 123.950 -3.759 RESID 149 (I): CA 58.621 58.621 59.587 -0.966 RESID 149 (I): CB 36.952 36.952 37.702 -0.750 RESID 150 (L): N 126.835 126.835 124.255 2.580 RESID 150 (L): CA 51.967 51.967 52.720 -0.753 RESID 150 (L): CB 44.182 44.182 45.765 -1.583 RESID 152 (I): N 125.048 125.048 129.252 -4.204 RESID 152 (I): CA 58.331 58.331 60.210 -1.879 RESID 152 (I): CB 34.093 34.093 35.058 -0.965 RESID 154 (E): N 117.382 117.382 116.711 0.671 RESID 154 (E): CA 55.289 55.289 55.098 0.191 RESID 154 (E): CB 32.842 32.842 33.515 -0.673 RESID 155 (K): N 121.274 121.274 123.407 -2.133 RESID 155 (K): CA 53.022 53.022 52.772 0.250 RESID 155 (K): CB 32.663 32.663 33.606 -0.943 RESID 157 (E): CA 53.785 53.785 54.255 -0.470 RESID 157 (E): CB 32.685 32.685 31.906 0.779 RESID 158 (E): N 117.530 117.530 118.650 -1.120 RESID 158 (E): CA 59.044 59.044 57.985 1.059 RESID 158 (E): CB 29.706 29.706 30.133 -0.427 RESID 159 (Q): N 110.990 110.990 117.908 -6.918 RESID 159 (Q): CA 54.942 54.942 56.078 -1.136 RESID 159 (Q): CB 28.572 28.572 29.423 -0.851 RESID 160 (W): N 120.001 120.001 120.916 -0.915 RESID 160 (W): CA 56.175 56.175 56.242 -0.067 RESID 160 (W): CB 31.796 31.796 31.676 0.120 RESID 161 (W): N 120.704 120.704 123.191 -2.487 RESID 161 (W): CA 51.889 51.889 54.247 -2.358 RESID 161 (W): CB 32.772 32.772 31.804 0.968 RESID 162 (S): N 115.780 115.780 119.845 -4.065 RESID 162 (S): CA 57.011 57.011 57.640 -0.629 RESID 162 (S): CB 63.948 63.948 62.993 0.955 RESID 163 (A): N 130.675 130.675 129.195 1.480 RESID 163 (A): CA 50.029 50.029 50.304 -0.275 RESID 163 (A): CB 25.500 25.500 22.265 3.235 RESID 164 (R): N 117.594 117.594 119.101 -1.507 RESID 164 (R): CA 52.975 52.975 53.948 -0.973 RESID 164 (R): CB 34.260 34.260 31.731 2.529 RESID 165 (N): N 123.886 123.886 122.263 1.623 RESID 165 (N): CA 50.332 50.332 52.451 -2.119 RESID 165 (N): CB 39.487 39.487 40.107 -0.620 RESID 166 (K): N 118.469 118.469 121.728 -3.259 RESID 166 (K): CA 58.430 58.430 58.886 -0.456 RESID 166 (K): CB 30.918 30.918 32.439 -1.521 RESID 167 (D): N 118.177 118.177 114.787 3.390 RESID 167 (D): CA 54.212 54.212 53.920 0.292 RESID 167 (D): CB 41.178 41.178 40.539 0.639 RESID 168 (G): N 107.922 107.922 109.940 -2.018 RESID 168 (G): CA 44.783 44.783 44.982 -0.199 RESID 169 (R): N 124.284 124.284 120.424 3.860 RESID 169 (R): CA 56.106 56.106 54.865 1.241 RESID 169 (R): CB 29.648 29.648 33.845 -4.197 RESID 171 (G): N 112.491 112.491 113.249 -0.758 RESID 171 (G): CA 45.361 45.361 44.302 1.059 RESID 172 (M): N 117.288 117.288 120.178 -2.890 RESID 172 (M): CA 53.536 53.536 56.898 -3.362 RESID 172 (M): CB 30.838 30.838 33.789 -2.951 RESID 173 (I): N 113.348 113.348 118.076 -4.728 RESID 173 (I): CA 56.284 56.284 57.789 -1.505 RESID 173 (I): CB 40.870 40.870 40.372 0.498 RESID 174 (P): CA 66.290 66.290 61.049 5.241 RESID 174 (P): CB 28.993 28.993 30.883 -1.890 RESID 175 (V): N 127.997 127.997 123.950 4.047 RESID 175 (V): CA 59.356 59.356 67.306 -7.950 RESID 177 (Y): N 115.832 115.832 115.102 0.730 RESID 177 (Y): CA 56.756 56.756 56.917 -0.161 RESID 177 (Y): CB 37.507 37.507 39.213 -1.706 RESID 178 (V): N 111.416 111.416 115.463 -4.047 RESID 178 (V): CA 58.307 58.307 59.569 -1.262 RESID 178 (V): CB 34.602 34.602 33.786 0.816 RESID 179 (E): N 118.608 118.608 120.108 -1.500 RESID 179 (E): CA 53.114 53.114 55.861 -2.747 RESID 179 (E): CB 32.712 32.712 30.586 2.126 RESID 180 (K): N 124.230 124.230 119.693 4.537 RESID 180 (K): CA 57.318 57.318 56.029 1.289 RESID 180 (K): CB 31.675 31.675 32.879 -1.204 RESID 181 (L): N 125.291 125.291 128.064 -2.773 RESID 181 (L): CA 54.470 54.470 54.078 0.392 RESID 181 (L): CB 41.625 41.625 40.444 1.181 RESID 182 (V): N 123.378 123.378 113.956 9.422 RESID 182 (V): CA 61.613 61.613 63.097 -1.484 RESID 182 (V): CB 32.085 32.085 30.352 1.733 RESID 183 (R): N 125.862 125.862 120.324 5.538 RESID 183 (R): CA 57.801 57.801 56.630 1.171 RESID 183 (R): CB 30.091 30.091 29.419 0.672 RESID 185 (S): N 116.511 116.511 116.050 0.461 RESID 185 (S): CA 58.428 58.428 57.841 0.587 RESID 185 (S): CB 69.737 69.737 63.327 6.410 RESID 190 (H): CA 54.229 54.229 56.182 -1.953 RESID 190 (H): CB 35.112 35.112 28.872 6.240 RESID 191 (G): N 109.535 109.535 113.154 -3.619 RESID 191 (G): CA 45.227 45.227 44.430 0.797 RESID 192 (N): N 118.891 118.891 117.401 1.490 RESID 192 (N): HA 4.312 4.312 4.989 -0.677 RESID 192 (N): CA 57.787 57.787 52.640 5.147 RESID 193 (R): N 120.781 120.781 120.237 0.544 RESID 197 (S): HA 4.382 4.382 4.706 -0.324 RESID 197 (S): CA 58.661 58.661 57.822 0.839 RESID 197 (S): CB 62.966 62.966 63.697 -0.731 RESID 198 (Y): N 121.459 121.459 126.060 -4.601 RESID 198 (Y): HA 4.544 4.544 4.507 0.037 RESID 198 (Y): CA 58.061 58.061 59.562 -1.502 RESID 198 (Y): CB 38.732 38.732 38.988 -0.256 RESID 199 (G): N 110.072 110.072 109.402 0.670 RESID 199 (G): CA 45.218 45.218 44.640 0.578 RESID 200 (I): N 121.539 121.539 122.315 -0.776 RESID 200 (I): CA 58.102 58.102 57.762 0.340 RESID 200 (I): CB 37.760 37.760 40.252 -2.492 RESID 201 (P): CA 53.893 53.893 63.366 -9.473 RESID 201 (P): CB 29.042 29.042 32.114 -3.072 RESID 202 (E): N 122.461 122.461 114.952 7.509 RESID 202 (E): CA 62.490 62.490 56.133 6.356 RESID 202 (E): CB 31.170 31.170 27.330 3.840 RESID 203 (P): CA 62.803 62.803 64.064 -1.261 RESID 203 (P): CB 31.220 31.220 31.901 -0.682 RESID 204 (A): N 123.314 123.314 119.998 3.316 RESID 204 (A): HA 4.182 4.182 3.934 0.248 RESID 204 (A): CA 52.675 52.675 54.102 -1.427 RESID 204 (A): CB 19.451 19.451 16.994 2.457 RESID 205 (H): N 117.874 117.874 121.130 -3.256 RESID 209 (Q): N 119.785 119.785 120.191 -0.406 RESID 209 (Q): CA 61.474 61.474 54.456 7.018 RESID 209 (Q): CB 32.039 32.039 28.607 3.432 RESID 210 (P): HA 4.338 4.338 4.352 -0.014 RESID 210 (P): CA 63.538 63.538 64.984 -1.446 RESID 211 (Q): N 119.284 119.284 118.462 0.822 RESID 211 (Q): HA 4.377 4.377 4.362 0.015 RESID 211 (Q): CA 55.859 55.859 55.242 0.617 RESID 211 (Q): CB 29.577 29.577 28.869 0.708 RESID 212 (T): CB 69.890 69.890 69.633 0.257 RESID 213 (T): N 108.487 108.487 124.894 -16.407 RESID 213 (T): CA 61.236 61.236 61.976 -0.740 RESID 213 (T): CB 69.091 69.091 69.518 -0.427 RESID 214 (T): N 119.432 119.432 123.706 -4.274 RESID 214 (T): CA 59.425 59.425 60.523 -1.097 RESID 214 (T): CB 69.251 69.251 68.688 0.563 RESID 215 (P): HA 4.361 4.361 4.898 -0.537 RESID 215 (P): CA 63.320 63.320 61.928 1.391 RESID 215 (P): CB 31.918 31.918 33.311 -1.393 RESID 216 (L): N 121.605 121.605 122.404 -0.799 RESID 216 (L): CA 52.203 52.203 53.169 -0.966 RESID 216 (L): CB 42.451 42.451 42.131 0.320 RESID 217 (P): HA 4.398 4.398 4.488 -0.090 RESID 217 (P): CA 62.984 62.984 63.283 -0.299 RESID 217 (P): CB 31.968 31.968 32.209 -0.241 RESID 218 (A): N 124.044 124.044 123.322 0.722 RESID 218 (A): HA 4.309 4.309 4.531 -0.222 RESID 218 (A): CA 52.379 52.379 51.195 1.184 RESID 218 (A): CB 19.245 19.245 20.183 -0.938 RESID 219 (V): N 118.897 118.897 124.334 -5.437 RESID 219 (V): HA 4.142 4.142 3.935 0.207 RESID 219 (V): CA 62.102 62.102 64.353 -2.252 RESID 219 (V): CB 32.923 32.923 32.037 0.886 RESID 220 (S): N 119.045 119.045 112.865 6.180 RESID 220 (S): HA 4.435 4.435 4.545 -0.110 RESID 220 (S): CA 58.436 58.436 57.837 0.599 RESID 220 (S): CB 63.938 63.938 63.743 0.195 RESID 221 (G): N 110.998 110.998 111.729 -0.731 RESID 221 (G): CA 45.286 45.286 45.503 -0.217 RESID 222 (S): N 115.516 115.516 116.591 -1.075 RESID 222 (S): HA 4.763 4.763 4.204 0.559 RESID 222 (S): CA 56.407 56.407 58.337 -1.930 RESID 222 (S): CB 64.090 64.090 61.562 2.528 RESID 223 (P): HA 4.417 4.417 4.313 0.104 RESID 223 (P): CA 63.805 63.805 63.966 -0.161 RESID 223 (P): CB 32.081 32.081 31.909 0.173 RESID 224 (G): N 109.177 109.177 104.962 4.215 RESID 224 (G): CA 45.182 45.182 44.568 0.614 RESID 225 (A): N 123.624 123.624 122.121 1.503 RESID 225 (A): CA 51.878 51.878 52.749 -0.871 RESID 225 (A): CB 19.169 19.169 18.524 0.645 RESID 226 (A): N 123.209 123.209 119.685 3.524 RESID 226 (A): HA 4.350 4.350 4.836 -0.486 RESID 226 (A): CA 52.535 52.535 51.312 1.223 RESID 226 (A): CB 19.171 19.171 20.444 -1.272 RESID 227 (I): N 120.082 120.082 116.757 3.325 RESID 227 (I): HA 4.177 4.177 4.443 -0.266 RESID 227 (I): CA 61.018 61.018 59.797 1.221 RESID 227 (I): CB 38.872 38.872 38.721 0.152 RESID 228 (T): N 117.201 117.201 114.424 2.777 RESID 228 (T): HA 4.187 4.187 4.527 -0.340 RESID 228 (T): CA 57.639 57.639 60.549 -2.910 RESID 228 (T): CB 69.945 69.945 68.256 1.689 RESID 229 (P): HA 4.409 4.409 4.449 -0.040 RESID 229 (P): CA 62.815 62.815 63.177 -0.362 RESID 229 (P): CB 32.179 32.179 31.325 0.854 RESID 230 (L): N 123.595 123.595 124.991 -1.396 RESID 230 (L): HA 4.595 4.595 4.568 0.027 RESID 230 (L): CA 53.030 53.030 56.107 -3.077 RESID 230 (L): CB 41.725 41.725 40.733 0.992 RESID 231 (P): HA 4.424 4.424 4.336 0.088 RESID 231 (P): CA 63.144 63.144 64.691 -1.547 RESID 231 (P): CB 32.082 32.082 31.873 0.209 RESID 232 (S): N 115.140 115.140 112.194 2.946 RESID 232 (S): HA 4.492 4.492 4.615 -0.123 RESID 232 (S): CA 58.152 58.152 57.672 0.480 RESID 232 (S): CB 64.017 64.017 64.891 -0.874 RESID 233 (T): N 115.138 115.138 116.159 -1.021 RESID 233 (T): HA 4.403 4.403 4.538 -0.135 RESID 233 (T): CA 61.889 61.889 62.028 -0.139 RESID 233 (T): CB 69.451 69.451 69.583 -0.132 RESID 234 (Q): N 122.022 122.022 121.818 0.204 RESID 234 (Q): HA 4.295 4.295 4.380 -0.085 RESID 234 (Q): CA 56.382 56.382 55.699 0.683 RESID 234 (Q): CB 29.506 29.506 29.564 -0.058 RESID 235 (N): N 119.590 119.590 116.677 2.913 RESID 235 (N): HA 4.775 4.775 4.542 0.233 RESID 235 (N): CA 53.191 53.191 53.245 -0.054 RESID 235 (N): CB 39.307 39.307 37.983 1.323 RESID 236 (G): N 109.407 109.407 108.318 1.089 RESID 236 (G): CA 44.727 44.727 45.376 -0.649 RESID 237 (P): HA 4.398 4.398 4.568 -0.170 RESID 237 (P): CA 62.860 62.860 62.776 0.083 RESID 237 (P): CB 32.417 32.417 31.067 1.350 RESID 238 (V): N 120.579 120.579 123.760 -3.181 RESID 238 (V): HA 4.195 4.195 4.016 0.179 RESID 238 (V): CA 61.173 61.173 61.622 -0.449 RESID 238 (V): CB 34.301 34.301 33.570 0.731 RESID 239 (F): N 123.541 123.541 123.781 -0.240 RESID 239 (F): HA 5.488 5.488 5.159 0.329 RESID 239 (F): CA 57.022 57.022 56.590 0.432 RESID 239 (F): CB 42.509 42.509 40.126 2.383 RESID 240 (A): N 120.910 120.910 126.971 -6.061 RESID 240 (A): HA 5.246 5.246 5.420 -0.173 RESID 240 (A): CA 50.223 50.223 50.377 -0.154 RESID 240 (A): CB 23.672 23.672 22.022 1.650 RESID 241 (K): N 121.243 121.243 125.248 -4.005 RESID 241 (K): HA 5.381 5.381 4.901 0.480 RESID 241 (K): CA 53.648 53.648 55.574 -1.926 RESID 241 (K): CB 35.387 35.387 33.574 1.813 RESID 242 (A): N 126.865 126.865 129.157 -2.292 RESID 242 (A): HA 4.777 4.777 4.545 0.232 RESID 242 (A): CA 52.722 52.722 51.282 1.440 RESID 242 (A): CB 19.246 19.246 18.410 0.836 RESID 243 (I): N 118.787 118.787 117.087 1.700 RESID 243 (I): HA 4.454 4.454 3.936 0.518 RESID 243 (I): CA 60.613 60.613 62.307 -1.694 RESID 243 (I): CB 39.232 39.232 37.499 1.732 RESID 244 (Q): N 121.635 121.635 118.474 3.161 RESID 244 (Q): HA 4.283 4.283 4.378 -0.095 RESID 244 (Q): CA 54.750 54.750 53.910 0.840 RESID 244 (Q): CB 32.262 32.262 32.913 -0.651 RESID 245 (K): N 124.348 124.348 122.609 1.739 RESID 245 (K): HA 3.962 3.962 4.991 -1.029 RESID 245 (K): CA 56.413 56.413 55.573 0.840 RESID 245 (K): CB 33.822 33.822 34.153 -0.331 RESID 246 (R): N 127.188 127.188 126.334 0.854 RESID 246 (R): HA 4.662 4.662 4.532 0.130 RESID 246 (R): CA 56.006 56.006 56.537 -0.531 RESID 246 (R): CB 32.987 32.987 32.830 0.157 RESID 247 (V): HA 4.518 4.518 4.209 0.309 RESID 247 (V): CA 59.559 59.559 63.242 -3.683 RESID 248 (P): HA 4.329 4.329 4.715 -0.386 RESID 248 (P): CA 62.064 62.064 61.543 0.521 RESID 248 (P): CB 33.002 33.002 33.325 -0.323 RESID 249 (C): HA 4.260 4.260 4.447 -0.187 RESID 249 (C): CA 55.886 55.886 58.019 -2.133 RESID 249 (C): CB 34.146 34.146 27.910 6.237 RESID 250 (A): HA 3.927 3.927 3.900 0.027 RESID 250 (A): CA 54.881 54.881 54.573 0.308 RESID 250 (A): CB 18.442 18.442 17.423 1.019 RESID 251 (Y): N 110.680 110.680 117.294 -6.614 RESID 251 (Y): HA 4.490 4.490 4.700 -0.210 RESID 251 (Y): CA 56.770 56.770 57.317 -0.547 RESID 251 (Y): CB 37.208 37.208 39.047 -1.839 RESID 252 (D): N 121.861 121.861 116.741 5.120 RESID 252 (D): HA 4.760 4.760 4.114 0.646 RESID 252 (D): CA 52.807 52.807 55.737 -2.930 RESID 252 (D): CB 40.449 40.449 39.402 1.047 RESID 253 (K): N 123.166 123.166 120.950 2.216 RESID 253 (K): HA 4.265 4.265 4.138 0.127 RESID 253 (K): CA 57.598 57.598 59.275 -1.677 RESID 253 (K): CB 32.102 32.102 32.698 -0.596 RESID 254 (T): N 108.359 108.359 109.318 -0.959 RESID 254 (T): HA 4.514 4.514 4.557 -0.043 RESID 254 (T): CA 61.588 61.588 60.066 1.522 RESID 254 (T): CB 69.820 69.820 67.863 1.957 RESID 255 (A): N 124.773 124.773 125.035 -0.262 RESID 255 (A): HA 4.511 4.511 4.510 0.001 RESID 255 (A): CA 51.921 51.921 51.250 0.671 RESID 255 (A): CB 20.296 20.296 19.060 1.236 RESID 256 (L): N 124.291 124.291 126.747 -2.456 RESID 256 (L): HA 4.328 4.328 4.373 -0.045 RESID 256 (L): CA 54.102 54.102 54.199 -0.097 RESID 256 (L): CB 44.665 44.665 42.944 1.720 RESID 257 (A): N 129.605 129.605 129.877 -0.272 RESID 257 (A): HA 4.446 4.446 4.965 -0.519 RESID 257 (A): CA 51.731 51.731 51.594 0.136 RESID 257 (A): CB 19.140 19.140 19.402 -0.262 RESID 258 (L): N 119.314 119.314 125.737 -6.423 RESID 258 (L): HA 4.783 4.783 4.694 0.089 RESID 258 (L): CA 53.748 53.748 53.787 -0.039 RESID 258 (L): CB 46.415 46.415 46.120 0.295 RESID 259 (E): N 123.840 123.840 122.367 1.473 RESID 259 (E): HA 4.437 4.437 4.450 -0.013 RESID 259 (E): CA 53.556 53.556 54.739 -1.183 RESID 259 (E): CB 31.199 31.199 31.142 0.057 RESID 260 (V): N 122.142 122.142 120.269 1.873 RESID 260 (V): HA 2.925 2.925 4.527 -1.602 RESID 260 (V): CA 65.971 65.971 61.988 3.983 RESID 260 (V): CB 30.788 30.788 31.800 -1.012 RESID 261 (G): N 116.007 116.007 117.369 -1.362 RESID 261 (G): CA 44.670 44.670 44.589 0.081 RESID 262 (D): N 121.962 121.962 120.887 1.075 RESID 262 (D): HA 4.410 4.410 4.829 -0.419 RESID 262 (D): CA 55.989 55.989 52.746 3.243 RESID 262 (D): CB 41.819 41.819 41.986 -0.168 RESID 263 (I): N 121.474 121.474 122.401 -0.927 RESID 263 (I): HA 4.691 4.691 4.496 0.195 RESID 263 (I): CA 60.106 60.106 59.761 0.345 RESID 263 (I): CB 36.987 36.987 37.728 -0.741 RESID 264 (V): N 128.739 128.739 129.535 -0.796 RESID 264 (V): HA 4.338 4.338 4.066 0.272 RESID 264 (V): CA 60.119 60.119 61.260 -1.141 RESID 264 (V): CB 34.541 34.541 31.018 3.523 RESID 265 (K): N 128.128 128.128 129.434 -1.306 RESID 265 (K): HA 4.343 4.343 4.420 -0.077 RESID 265 (K): CA 55.549 55.549 55.846 -0.297 RESID 265 (K): CB 33.148 33.148 31.841 1.307 RESID 266 (V): N 129.602 129.602 125.265 4.337 RESID 266 (V): HA 4.316 4.316 4.245 0.071 RESID 266 (V): CA 63.648 63.648 61.325 2.323 RESID 266 (V): CB 31.499 31.499 34.114 -2.615 RESID 267 (T): N 120.014 120.014 125.128 -5.114 RESID 267 (T): HA 4.297 4.297 4.531 -0.234 RESID 267 (T): CA 62.574 62.574 62.733 -0.158 RESID 267 (T): CB 68.707 68.707 69.787 -1.080 RESID 268 (R): N 120.869 120.869 122.349 -1.480 RESID 268 (R): HA 4.257 4.257 4.636 -0.379 RESID 268 (R): CA 57.117 57.117 54.342 2.775 RESID 268 (R): CB 33.829 33.829 32.269 1.560 RESID 269 (M): N 125.443 125.443 123.054 2.389 RESID 269 (M): HA 3.196 3.196 4.243 -1.047 RESID 269 (M): CA 53.970 53.970 54.475 -0.505 RESID 269 (M): CB 32.676 32.676 33.311 -0.635 RESID 270 (N): N 119.118 119.118 122.968 -3.850 RESID 270 (N): HA 4.634 4.634 4.888 -0.254 RESID 270 (N): CA 53.644 53.644 52.597 1.047 RESID 270 (N): CB 39.845 39.845 39.735 0.110 RESID 271 (I): N 122.517 122.517 119.074 3.443 RESID 271 (I): HA 4.108 4.108 3.975 0.133 RESID 271 (I): CA 62.604 62.604 63.636 -1.032 RESID 271 (I): CB 38.198 38.198 37.617 0.581 RESID 272 (N): HA 4.527 4.527 4.622 -0.095 RESID 272 (N): CA 53.225 53.225 54.233 -1.008 RESID 272 (N): CB 37.565 37.565 38.800 -1.234 RESID 273 (G): N 107.075 107.075 105.631 1.444 RESID 273 (G): CA 45.635 45.635 44.988 0.647 RESID 274 (Q): N 120.689 120.689 119.641 1.048 RESID 274 (Q): HA 4.551 4.551 4.821 -0.270 RESID 274 (Q): CA 54.556 54.556 54.215 0.341 RESID 274 (Q): CB 28.572 28.572 30.343 -1.771 RESID 275 (W): N 125.527 125.527 124.663 0.864 RESID 275 (W): HA 4.853 4.853 4.735 0.118 RESID 275 (W): CA 54.454 54.454 54.184 0.270 RESID 275 (W): CB 32.069 32.069 30.322 1.747 RESID 276 (E): N 119.052 119.052 119.778 -0.726 RESID 276 (E): HA 5.190 5.190 5.466 -0.276 RESID 276 (E): CA 54.288 54.288 55.513 -1.225 RESID 276 (E): CB 33.643 33.643 31.831 1.812 RESID 277 (G): N 111.446 111.446 111.234 0.212 RESID 277 (G): CA 46.723 46.723 44.582 2.141 RESID 278 (E): N 117.774 117.774 122.870 -5.096 RESID 278 (E): HA 5.761 5.761 4.971 0.790 RESID 278 (E): CA 54.131 54.131 54.754 -0.623 RESID 278 (E): CB 34.534 34.534 32.045 2.489 RESID 279 (V): N 123.844 123.844 127.811 -3.967 RESID 279 (V): HA 4.457 4.457 4.309 0.148 RESID 279 (V): CA 61.400 61.400 61.506 -0.106 RESID 279 (V): CB 34.674 34.674 33.143 1.531 RESID 280 (N): N 126.059 126.059 124.541 1.518 RESID 280 (N): HA 4.426 4.426 4.429 -0.003 RESID 280 (N): CA 54.415 54.415 55.753 -1.338 RESID 280 (N): CB 37.888 37.888 37.726 0.162 RESID 281 (G): N 104.651 104.651 108.263 -3.612 RESID 281 (G): CA 45.638 45.638 45.287 0.351 RESID 282 (R): N 122.578 122.578 121.506 1.072 RESID 282 (R): HA 4.587 4.587 4.677 -0.090 RESID 282 (R): CA 55.271 55.271 55.723 -0.452 RESID 282 (R): CB 31.757 31.757 33.277 -1.520 RESID 283 (K): N 121.650 121.650 126.269 -4.619 RESID 283 (K): HA 5.564 5.564 5.557 0.007 RESID 283 (K): CA 54.693 54.693 55.008 -0.315 RESID 283 (K): CB 36.040 36.040 34.282 1.758 RESID 284 (G): CA 46.011 46.011 45.362 0.649 RESID 285 (L): N 119.679 119.679 120.586 -0.907 RESID 285 (L): HA 5.718 5.718 5.864 -0.146 RESID 285 (L): CA 53.656 53.656 53.484 0.172 RESID 285 (L): CB 44.813 44.813 44.714 0.099 RESID 286 (F): N 118.836 118.836 117.599 1.237 RESID 286 (F): HA 4.991 4.991 5.033 -0.042 RESID 286 (F): CA 55.362 55.362 55.062 0.300 RESID 286 (F): CB 38.787 38.787 39.611 -0.824 RESID 287 (P): HA 4.757 4.757 4.685 0.072 RESID 287 (P): CA 61.416 61.416 61.909 -0.493 RESID 287 (P): CB 31.718 31.718 32.033 -0.315 RESID 288 (F): HA 3.384 3.384 3.879 -0.495 RESID 288 (F): CA 59.474 59.474 59.691 -0.217 RESID 288 (F): CB 34.987 34.987 37.688 -2.701 RESID 289 (T): N 107.955 107.955 112.845 -4.890 RESID 289 (T): HA 3.589 3.589 4.157 -0.568 RESID 289 (T): CA 62.243 62.243 62.694 -0.451 RESID 289 (T): CB 69.485 69.485 68.082 1.403 RESID 290 (H): N 119.228 119.228 118.633 0.595 RESID 290 (H): HA 4.196 4.196 4.611 -0.415 RESID 290 (H): CA 57.635 57.635 56.981 0.654 RESID 290 (H): CB 30.329 30.329 31.583 -1.254 RESID 291 (V): N 110.180 110.180 111.045 -0.865 RESID 291 (V): HA 5.432 5.432 4.836 0.596 RESID 291 (V): CA 58.301 58.301 59.054 -0.753 RESID 291 (V): CB 36.124 36.124 35.427 0.697 RESID 292 (K): N 119.426 119.426 120.409 -0.983 RESID 292 (K): HA 4.857 4.857 4.732 0.125 RESID 292 (K): CA 54.647 54.647 54.644 0.003 RESID 292 (K): CB 36.066 36.066 35.987 0.079 RESID 293 (I): N 128.690 128.690 126.820 1.870 RESID 293 (I): HA 4.509 4.509 4.338 0.172 RESID 293 (I): CA 62.563 62.563 60.717 1.847 RESID 293 (I): CB 38.076 38.076 35.609 2.467 RESID 294 (F): N 126.639 126.639 127.710 -1.071 RESID 294 (F): HA 4.898 4.898 4.847 0.051 RESID 294 (F): CA 56.335 56.335 55.951 0.384 RESID 294 (F): CB 41.872 41.872 40.724 1.148 RESID 295 (D): N 122.972 122.972 121.445 1.527 RESID 295 (D): HA 4.980 4.980 4.732 0.248 RESID 295 (D): CA 51.109 51.109 52.207 -1.098 RESID 295 (D): CB 42.157 42.157 41.333 0.824 RESID 296 (P): HA 4.415 4.415 4.069 0.346 RESID 296 (P): CA 63.547 63.547 64.314 -0.767 RESID 296 (P): CB 32.118 32.118 31.395 0.723 RESID 297 (Q): N 120.700 120.700 117.559 3.141 RESID 297 (Q): HA 4.274 4.274 4.024 0.250 RESID 297 (Q): CA 56.427 56.427 58.204 -1.777 RESID 297 (Q): CB 29.292 29.292 27.839 1.453 RESID 298 (N): HA 4.987 4.987 4.607 0.380 RESID 298 (N): CA 50.948 50.948 53.642 -2.694 RESID 299 (P): CA 63.406 63.406 63.949 -0.543 RESID 299 (P): CB 31.421 31.421 32.339 -0.918 RESID 300 (D): N 119.529 119.529 119.573 -0.044 RESID 300 (D): CA 54.178 54.178 55.152 -0.974 RESID 300 (D): CB 40.661 40.661 41.134 -0.473 RESID 301 (E): N 120.443 120.443 123.227 -2.784 RESID 301 (E): CA 56.188 56.188 57.605 -1.417 RESID 301 (E): CB 29.507 29.507 29.041 0.466 N HA C CA CB H RESID 3 (S): ----- 0.123 ----- -1.324 0.161 ----- RESID 4 (A): 2.090 -0.061 ----- 1.122 -1.526 ----- RESID 5 (R): -6.280 -0.145 ----- -0.403 -0.952 ----- RESID 6 (F): -5.762 -0.112 ----- 1.028 -1.507 ----- RESID 7 (D): -2.168 0.204 ----- -2.321 0.785 ----- RESID 8 (S): ----- -0.424 ----- 2.560 ----- ----- RESID 9 (S): -2.636 -0.178 ----- 0.273 -0.607 ----- RESID 10 (D): -2.260 0.071 ----- -1.540 -1.775 ----- RESID 11 (R): -1.282 ----- ----- -0.562 -0.236 ----- RESID 12 (S): -0.450 0.528 ----- 0.788 0.255 ----- RESID 13 (A): -0.627 -0.133 ----- -0.290 -0.424 ----- RESID 14 (W): -4.952 0.113 ----- -0.259 1.659 ----- RESID 15 (Y): -1.591 0.611 ----- -1.948 -1.949 ----- RESID 16 (M): 1.359 0.030 ----- -0.561 8.409 ----- RESID 17 (G): -3.098 ----- ----- 0.232 ----- ----- RESID 18 (P): ----- 0.229 ----- -0.121 -0.994 ----- RESID 19 (V): 3.545 -0.301 ----- 1.829 -1.344 ----- RESID 20 (S): 10.960 -0.158 ----- 0.377 1.455 ----- RESID 21 (R): 1.255 ----- ----- 0.528 0.515 ----- RESID 22 (Q): -0.872 -0.117 ----- 0.067 1.304 ----- RESID 23 (E): 2.250 0.017 ----- -0.135 2.718 ----- RESID 24 (A): 0.562 -0.177 ----- 0.064 -0.364 ----- RESID 25 (Q): -0.844 -0.196 ----- 1.353 0.198 ----- RESID 26 (T): 1.983 -0.395 ----- 1.921 0.015 ----- RESID 27 (R): 1.202 -0.344 ----- 1.098 -0.439 ----- RESID 28 (L): -4.983 -0.143 ----- 1.446 2.318 ----- RESID 29 (Q): 2.763 -0.356 ----- 1.073 -0.928 ----- RESID 30 (G): 2.662 ----- ----- 0.392 ----- ----- RESID 31 (Q): -1.092 0.258 ----- -3.314 1.612 ----- RESID 32 (R): 5.112 -0.276 ----- 1.206 -0.346 ----- RESID 33 (H): 5.396 0.196 ----- -0.497 0.510 ----- RESID 34 (G): 0.992 ----- ----- 0.838 ----- ----- RESID 35 (M): 5.592 -0.034 ----- 2.650 -1.114 ----- RESID 36 (F): 4.717 0.233 ----- 0.423 2.369 ----- RESID 37 (L): -1.330 -0.668 ----- 0.913 -0.690 ----- RESID 38 (V): -0.829 0.563 ----- -0.214 -0.826 ----- RESID 39 (R): -1.617 0.595 ----- -0.652 1.508 ----- RESID 40 (D): 1.441 -0.444 ----- -0.070 -1.375 ----- RESID 41 (S): -5.167 -0.088 ----- -1.124 -0.929 ----- RESID 42 (S): 9.238 -0.298 ----- 2.274 1.442 ----- RESID 43 (T): ----- -0.376 ----- 2.586 -0.404 ----- RESID 44 (C): ----- 0.145 ----- -4.255 11.508 ----- RESID 45 (P): ----- -0.102 ----- -0.191 0.031 ----- RESID 46 (G): 0.685 ----- ----- 0.438 ----- ----- RESID 47 (D): -0.537 0.499 ----- -1.079 -0.485 ----- RESID 48 (Y): -0.727 0.103 ----- 1.082 0.818 ----- RESID 49 (V): -0.684 0.250 ----- -0.489 1.004 ----- RESID 50 (L): -1.837 -0.212 ----- -0.126 1.578 ----- RESID 51 (S): 2.678 0.797 ----- 1.440 1.352 ----- RESID 52 (V): -4.277 0.209 ----- -0.870 1.463 ----- RESID 53 (S): -0.030 0.131 ----- -0.132 -1.050 ----- RESID 54 (E): 8.916 -0.321 ----- 2.341 -2.295 ----- RESID 55 (N): 7.497 0.443 ----- 1.089 -0.003 ----- RESID 56 (S): -4.841 0.233 ----- -0.042 0.263 ----- RESID 57 (R): 3.239 0.745 ----- -1.347 -0.036 ----- RESID 58 (V): -0.089 0.585 ----- -0.957 2.441 ----- RESID 59 (S): 1.642 -0.061 ----- -0.470 2.339 ----- RESID 60 (H): -4.579 0.318 ----- -0.149 2.958 ----- RESID 61 (Y): 0.329 -0.081 ----- 0.661 1.499 ----- RESID 62 (I): 1.747 -0.050 ----- 0.032 -0.677 ----- RESID 63 (I): -0.646 0.284 ----- -0.411 0.458 ----- RESID 64 (N): -3.629 -0.558 ----- 0.660 1.340 ----- RESID 65 (S): 2.424 -0.072 ----- 0.309 -0.421 ----- RESID 66 (L): -1.707 -0.058 ----- 0.372 0.034 ----- RESID 68 (N): ----- -0.271 ----- 0.585 -0.986 ----- RESID 69 (R): -6.428 0.121 ----- 0.453 -1.568 ----- RESID 70 (R): -1.457 -0.272 ----- 1.609 -2.719 ----- RESID 71 (F): -2.160 -0.334 ----- 1.188 2.050 ----- RESID 72 (K): -2.679 0.456 ----- 0.012 3.267 ----- RESID 73 (I): -4.866 0.403 ----- -1.761 3.692 ----- RESID 74 (G): 2.369 ----- ----- 0.774 ----- ----- RESID 75 (D): 7.191 0.172 ----- -0.369 -0.166 ----- RESID 76 (Q): -0.580 ----- ----- -1.704 2.550 ----- RESID 77 (E): -2.733 ----- ----- -1.780 3.538 ----- RESID 78 (F): -6.443 0.003 ----- 0.193 4.448 ----- RESID 79 (D): -1.120 -0.076 ----- -0.202 0.173 ----- RESID 80 (H): -2.672 -0.109 ----- -0.833 0.842 ----- RESID 81 (L): -0.545 -0.325 ----- -1.151 -0.574 ----- RESID 82 (P): ----- -0.098 ----- 2.452 0.196 ----- RESID 83 (A): 4.421 -0.129 ----- 1.009 0.191 ----- RESID 84 (L): 6.959 -1.092 ----- 1.458 1.719 ----- RESID 85 (L): -0.669 -0.494 ----- 0.115 -0.021 ----- RESID 86 (E): 0.040 -0.584 ----- 1.688 -0.097 ----- RESID 87 (F): 1.446 -0.189 ----- 2.180 -0.674 ----- RESID 88 (Y): -1.127 0.827 ----- 2.615 -0.711 ----- RESID 89 (K): -2.300 0.368 ----- 0.834 2.236 ----- RESID 90 (I): -0.136 0.102 ----- -1.147 0.528 ----- RESID 91 (H): -1.869 0.067 ----- -2.232 -1.220 ----- RESID 92 (Y): 5.532 -0.010 ----- -0.483 2.492 ----- RESID 93 (L): 5.703 -0.553 ----- 1.988 -4.247 ----- RESID 94 (D): 0.956 0.327 ----- 0.637 -0.581 ----- RESID 95 (T): -8.797 0.107 ----- -1.471 0.703 ----- RESID 96 (T): -0.285 0.155 ----- 0.708 0.354 ----- RESID 97 (T): 1.675 ----- ----- 0.958 -0.940 ----- RESID 98 (L): -5.572 0.135 ----- -0.445 0.698 ----- RESID 99 (I): -0.618 0.225 ----- 0.552 1.317 ----- RESID 100 (E): -1.427 ----- ----- -0.615 -1.727 ----- RESID 101 (P): ----- 1.525 ----- -8.545 -0.302 ----- RESID 102 (A): 1.794 0.211 ----- -0.116 -0.590 ----- RESID 103 (P): ----- -0.030 ----- -0.083 -0.151 ----- RESID 104 (R): ----- -0.239 ----- 0.778 ----- ----- RESID 106 (P): ----- ----- ----- -5.858 0.231 ----- RESID 107 (S): -1.808 ----- ----- 3.983 0.400 ----- RESID 109 (P): ----- ----- ----- -1.298 0.418 ----- RESID 110 (M): 3.388 ----- ----- -0.441 -1.564 ----- RESID 111 (G): 2.399 ----- ----- 0.084 ----- ----- RESID 112 (S): -2.416 ----- ----- -2.254 -1.182 ----- RESID 114 (S): -2.353 ----- ----- -1.160 0.525 ----- RESID 115 (A): -2.469 ----- ----- -0.910 -0.688 ----- RESID 120 (T): -5.489 ----- ----- -0.875 1.129 ----- RESID 121 (A): 0.248 ----- ----- -0.043 -0.339 ----- RESID 123 (D): -2.280 ----- ----- 1.124 -0.444 ----- RESID 124 (N): -3.241 ----- ----- 0.328 -1.190 ----- RESID 125 (L): -0.497 ----- ----- -1.537 0.006 ----- RESID 126 (E): -1.878 ----- ----- -1.598 -0.801 ----- RESID 127 (Y): 1.582 ----- ----- -1.144 2.835 ----- RESID 128 (V): -13.564 ----- ----- -2.837 -0.333 ----- RESID 129 (R): -5.637 ----- ----- -0.534 0.099 ----- RESID 130 (T): 5.494 ----- ----- 0.255 -2.070 ----- RESID 131 (L): 0.320 ----- ----- -0.720 0.003 ----- RESID 132 (Y): -6.934 ----- ----- -6.622 3.288 ----- RESID 133 (D): -0.547 ----- ----- -0.956 1.194 ----- RESID 134 (F): -3.380 ----- ----- -2.073 -0.215 ----- RESID 137 (N): 1.313 ----- ----- -9.721 ----- ----- RESID 138 (D): 0.856 ----- ----- -0.920 ----- ----- RESID 139 (A): 2.393 ----- ----- 0.968 -1.026 ----- RESID 140 (E): -1.947 ----- ----- -0.834 -3.063 ----- RESID 141 (D): 1.807 ----- ----- 1.448 -1.777 ----- RESID 142 (L): 0.765 ----- ----- -1.431 -1.376 ----- RESID 144 (F): -6.104 ----- ----- 0.377 -0.150 ----- RESID 145 (K): 1.909 ----- ----- -1.026 -0.284 ----- RESID 146 (K): 4.332 ----- ----- 0.403 -1.151 ----- RESID 148 (E): 0.254 ----- ----- 3.373 -0.580 ----- RESID 149 (I): -3.759 ----- ----- -0.966 -0.750 ----- RESID 150 (L): 2.580 ----- ----- -0.753 -1.583 ----- RESID 152 (I): -4.204 ----- ----- -1.879 -0.965 ----- RESID 154 (E): 0.671 ----- ----- 0.191 -0.673 ----- RESID 155 (K): -2.133 ----- ----- 0.250 -0.943 ----- RESID 157 (E): ----- ----- ----- -0.470 0.779 ----- RESID 158 (E): -1.120 ----- ----- 1.059 -0.427 ----- RESID 159 (Q): -6.918 ----- ----- -1.136 -0.851 ----- RESID 160 (W): -0.915 ----- ----- -0.067 0.120 ----- RESID 161 (W): -2.487 ----- ----- -2.358 0.968 ----- RESID 162 (S): -4.065 ----- ----- -0.629 0.955 ----- RESID 163 (A): 1.480 ----- ----- -0.275 3.235 ----- RESID 164 (R): -1.507 ----- ----- -0.973 2.529 ----- RESID 165 (N): 1.623 ----- ----- -2.119 -0.620 ----- RESID 166 (K): -3.259 ----- ----- -0.456 -1.521 ----- RESID 167 (D): 3.390 ----- ----- 0.292 0.639 ----- RESID 168 (G): -2.018 ----- ----- -0.199 ----- ----- RESID 169 (R): 3.860 ----- ----- 1.241 -4.197 ----- RESID 171 (G): -0.758 ----- ----- 1.059 ----- ----- RESID 172 (M): -2.890 ----- ----- -3.362 -2.951 ----- RESID 173 (I): -4.728 ----- ----- -1.505 0.498 ----- RESID 174 (P): ----- ----- ----- 5.241 -1.890 ----- RESID 175 (V): 4.047 ----- ----- -7.950 ----- ----- RESID 177 (Y): 0.730 ----- ----- -0.161 -1.706 ----- RESID 178 (V): -4.047 ----- ----- -1.262 0.816 ----- RESID 179 (E): -1.500 ----- ----- -2.747 2.126 ----- RESID 180 (K): 4.537 ----- ----- 1.289 -1.204 ----- RESID 181 (L): -2.773 ----- ----- 0.392 1.181 ----- RESID 182 (V): 9.422 ----- ----- -1.484 1.733 ----- RESID 183 (R): 5.538 ----- ----- 1.171 0.672 ----- RESID 185 (S): 0.461 ----- ----- 0.587 6.410 ----- RESID 190 (H): ----- ----- ----- -1.953 6.240 ----- RESID 191 (G): -3.619 ----- ----- 0.797 ----- ----- RESID 192 (N): 1.490 -0.677 ----- 5.147 ----- ----- RESID 193 (R): 0.544 ----- ----- ----- ----- ----- RESID 197 (S): ----- -0.324 ----- 0.839 -0.731 ----- RESID 198 (Y): -4.601 0.037 ----- -1.502 -0.256 ----- RESID 199 (G): 0.670 ----- ----- 0.578 ----- ----- RESID 200 (I): -0.776 ----- ----- 0.340 -2.492 ----- RESID 201 (P): ----- ----- ----- -9.473 -3.072 ----- RESID 202 (E): 7.509 ----- ----- 6.356 3.840 ----- RESID 203 (P): ----- ----- ----- -1.261 -0.682 ----- RESID 204 (A): 3.316 0.248 ----- -1.427 2.457 ----- RESID 205 (H): -3.256 ----- ----- ----- ----- ----- RESID 209 (Q): -0.406 ----- ----- 7.018 3.432 ----- RESID 210 (P): ----- -0.014 ----- -1.446 ----- ----- RESID 211 (Q): 0.822 0.015 ----- 0.617 0.708 ----- RESID 212 (T): ----- ----- ----- ----- 0.257 ----- RESID 213 (T): -16.407 ----- ----- -0.740 -0.427 ----- RESID 214 (T): -4.274 ----- ----- -1.097 0.563 ----- RESID 215 (P): ----- -0.537 ----- 1.391 -1.393 ----- RESID 216 (L): -0.799 ----- ----- -0.966 0.320 ----- RESID 217 (P): ----- -0.090 ----- -0.299 -0.241 ----- RESID 218 (A): 0.722 -0.222 ----- 1.184 -0.938 ----- RESID 219 (V): -5.437 0.207 ----- -2.252 0.886 ----- RESID 220 (S): 6.180 -0.110 ----- 0.599 0.195 ----- RESID 221 (G): -0.731 ----- ----- -0.217 ----- ----- RESID 222 (S): -1.075 0.559 ----- -1.930 2.528 ----- RESID 223 (P): ----- 0.104 ----- -0.161 0.173 ----- RESID 224 (G): 4.215 ----- ----- 0.614 ----- ----- RESID 225 (A): 1.503 ----- ----- -0.871 0.645 ----- RESID 226 (A): 3.524 -0.486 ----- 1.223 -1.272 ----- RESID 227 (I): 3.325 -0.266 ----- 1.221 0.152 ----- RESID 228 (T): 2.777 -0.340 ----- -2.910 1.689 ----- RESID 229 (P): ----- -0.040 ----- -0.362 0.854 ----- RESID 230 (L): -1.396 0.027 ----- -3.077 0.992 ----- RESID 231 (P): ----- 0.088 ----- -1.547 0.209 ----- RESID 232 (S): 2.946 -0.123 ----- 0.480 -0.874 ----- RESID 233 (T): -1.021 -0.135 ----- -0.139 -0.132 ----- RESID 234 (Q): 0.204 -0.085 ----- 0.683 -0.058 ----- RESID 235 (N): 2.913 0.233 ----- -0.054 1.323 ----- RESID 236 (G): 1.089 ----- ----- -0.649 ----- ----- RESID 237 (P): ----- -0.170 ----- 0.083 1.350 ----- RESID 238 (V): -3.181 0.179 ----- -0.449 0.731 ----- RESID 239 (F): -0.240 0.329 ----- 0.432 2.383 ----- RESID 240 (A): -6.061 -0.173 ----- -0.154 1.650 ----- RESID 241 (K): -4.005 0.480 ----- -1.926 1.813 ----- RESID 242 (A): -2.292 0.232 ----- 1.440 0.836 ----- RESID 243 (I): 1.700 0.518 ----- -1.694 1.732 ----- RESID 244 (Q): 3.161 -0.095 ----- 0.840 -0.651 ----- RESID 245 (K): 1.739 -1.029 ----- 0.840 -0.331 ----- RESID 246 (R): 0.854 0.130 ----- -0.531 0.157 ----- RESID 247 (V): ----- 0.309 ----- -3.683 ----- ----- RESID 248 (P): ----- -0.386 ----- 0.521 -0.323 ----- RESID 249 (C): ----- -0.187 ----- -2.133 6.237 ----- RESID 250 (A): ----- 0.027 ----- 0.308 1.019 ----- RESID 251 (Y): -6.614 -0.210 ----- -0.547 -1.839 ----- RESID 252 (D): 5.120 0.646 ----- -2.930 1.047 ----- RESID 253 (K): 2.216 0.127 ----- -1.677 -0.596 ----- RESID 254 (T): -0.959 -0.043 ----- 1.522 1.957 ----- RESID 255 (A): -0.262 0.001 ----- 0.671 1.236 ----- RESID 256 (L): -2.456 -0.045 ----- -0.097 1.720 ----- RESID 257 (A): -0.272 -0.519 ----- 0.136 -0.262 ----- RESID 258 (L): -6.423 0.089 ----- -0.039 0.295 ----- RESID 259 (E): 1.473 -0.013 ----- -1.183 0.057 ----- RESID 260 (V): 1.873 -1.602 ----- 3.983 -1.012 ----- RESID 261 (G): -1.362 ----- ----- 0.081 ----- ----- RESID 262 (D): 1.075 -0.419 ----- 3.243 -0.168 ----- RESID 263 (I): -0.927 0.195 ----- 0.345 -0.741 ----- RESID 264 (V): -0.796 0.272 ----- -1.141 3.523 ----- RESID 265 (K): -1.306 -0.077 ----- -0.297 1.307 ----- RESID 266 (V): 4.337 0.071 ----- 2.323 -2.615 ----- RESID 267 (T): -5.114 -0.234 ----- -0.158 -1.080 ----- RESID 268 (R): -1.480 -0.379 ----- 2.775 1.560 ----- RESID 269 (M): 2.389 -1.047 ----- -0.505 -0.635 ----- RESID 270 (N): -3.850 -0.254 ----- 1.047 0.110 ----- RESID 271 (I): 3.443 0.133 ----- -1.032 0.581 ----- RESID 272 (N): ----- -0.095 ----- -1.008 -1.234 ----- RESID 273 (G): 1.444 ----- ----- 0.647 ----- ----- RESID 274 (Q): 1.048 -0.270 ----- 0.341 -1.771 ----- RESID 275 (W): 0.864 0.118 ----- 0.270 1.747 ----- RESID 276 (E): -0.726 -0.276 ----- -1.225 1.812 ----- RESID 277 (G): 0.212 ----- ----- 2.141 ----- ----- RESID 278 (E): -5.096 0.790 ----- -0.623 2.489 ----- RESID 279 (V): -3.967 0.148 ----- -0.106 1.531 ----- RESID 280 (N): 1.518 -0.003 ----- -1.338 0.162 ----- RESID 281 (G): -3.612 ----- ----- 0.351 ----- ----- RESID 282 (R): 1.072 -0.090 ----- -0.452 -1.520 ----- RESID 283 (K): -4.619 0.007 ----- -0.315 1.758 ----- RESID 284 (G): ----- ----- ----- 0.649 ----- ----- RESID 285 (L): -0.907 -0.146 ----- 0.172 0.099 ----- RESID 286 (F): 1.237 -0.042 ----- 0.300 -0.824 ----- RESID 287 (P): ----- 0.072 ----- -0.493 -0.315 ----- RESID 288 (F): ----- -0.495 ----- -0.217 -2.701 ----- RESID 289 (T): -4.890 -0.568 ----- -0.451 1.403 ----- RESID 290 (H): 0.595 -0.415 ----- 0.654 -1.254 ----- RESID 291 (V): -0.865 0.596 ----- -0.753 0.697 ----- RESID 292 (K): -0.983 0.125 ----- 0.003 0.079 ----- RESID 293 (I): 1.870 0.172 ----- 1.847 2.467 ----- RESID 294 (F): -1.071 0.051 ----- 0.384 1.148 ----- RESID 295 (D): 1.527 0.248 ----- -1.098 0.824 ----- RESID 296 (P): ----- 0.346 ----- -0.767 0.723 ----- RESID 297 (Q): 3.141 0.250 ----- -1.777 1.453 ----- RESID 298 (N): ----- 0.380 ----- -2.694 ----- ----- RESID 299 (P): ----- ----- ----- -0.543 -0.918 ----- RESID 300 (D): -0.044 ----- ----- -0.974 -0.473 ----- RESID 301 (E): -2.784 ----- ----- -1.417 0.466 ----- DATA CS_STAT_INFO N RMS: 3.650 ppm Count: 232 Average Difference: 0.315 +/- 3.644 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 182 Average Difference: 0.003 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.931 ppm Count: 268 Average Difference: 0.202 +/- 1.924 ppm DATA CS_STAT_INFO CB RMS: 1.866 ppm Count: 242 Average Difference: -0.352 +/- 1.836 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.521 4.521 4.593 -0.072 RESID 2 (S): CA 58.326 58.326 57.968 0.358 RESID 2 (S): CB 64.062 64.062 63.228 0.834 RESID 3 (S): HA 4.465 4.465 4.476 -0.011 RESID 3 (S): CA 58.374 58.374 59.131 -0.757 RESID 3 (S): CB 63.920 63.920 63.847 0.073 RESID 4 (A): N 124.841 124.841 123.783 1.058 RESID 4 (A): HA 4.547 4.547 4.411 0.136 RESID 4 (A): CA 52.737 52.737 53.162 -0.425 RESID 4 (A): CB 19.741 19.741 18.767 0.974 RESID 5 (R): N 120.288 120.288 128.361 -8.073 RESID 5 (R): HA 4.524 4.524 4.684 -0.160 RESID 5 (R): CA 56.082 56.082 56.171 -0.089 RESID 5 (R): CB 30.695 30.695 31.469 -0.774 RESID 6 (F): N 115.382 115.382 120.772 -5.390 RESID 6 (F): HA 4.786 4.786 4.728 0.058 RESID 6 (F): CA 56.640 56.640 56.312 0.327 RESID 6 (F): CB 39.544 39.544 40.324 -0.780 RESID 7 (D): N 121.822 121.822 120.805 1.017 RESID 7 (D): HA 4.846 4.846 4.835 0.011 RESID 7 (D): CA 52.327 52.327 53.038 -0.711 RESID 7 (D): CB 41.298 41.298 41.669 -0.371 RESID 8 (S): HA 3.950 3.950 4.522 -0.572 RESID 8 (S): CA 61.937 61.937 60.417 1.520 RESID 9 (S): N 114.614 114.614 113.964 0.650 RESID 9 (S): HA 4.529 4.529 4.737 -0.208 RESID 9 (S): CA 59.851 59.851 58.411 1.440 RESID 9 (S): CB 64.246 64.246 63.547 0.699 RESID 10 (D): N 121.795 121.795 123.445 -1.650 RESID 10 (D): HA 4.730 4.730 4.557 0.173 RESID 10 (D): CA 52.432 52.432 54.353 -1.921 RESID 10 (D): CB 39.607 39.607 41.343 -1.736 RESID 11 (R): N 125.283 125.283 126.251 -0.968 RESID 11 (R): CA 57.384 57.384 57.881 -0.497 RESID 11 (R): CB 29.555 29.555 29.471 0.084 RESID 12 (S): N 112.165 112.165 114.001 -1.836 RESID 12 (S): HA 4.695 4.695 4.274 0.421 RESID 12 (S): CA 60.785 60.785 59.793 0.992 RESID 12 (S): CB 62.889 62.889 62.810 0.078 RESID 13 (A): N 122.212 122.212 124.139 -1.927 RESID 13 (A): HA 4.216 4.216 4.345 -0.129 RESID 13 (A): CA 53.562 53.562 53.714 -0.152 RESID 13 (A): CB 19.424 19.424 19.865 -0.441 RESID 14 (W): N 107.511 107.511 112.894 -5.383 RESID 14 (W): HA 4.785 4.785 4.628 0.157 RESID 14 (W): CA 55.212 55.212 55.066 0.146 RESID 14 (W): CB 32.776 32.776 30.897 1.879 RESID 15 (Y): N 122.295 122.295 124.128 -1.833 RESID 15 (Y): HA 5.436 5.436 4.902 0.533 RESID 15 (Y): CA 56.609 56.609 58.256 -1.647 RESID 15 (Y): CB 36.940 36.940 38.603 -1.663 RESID 16 (M): N 125.885 125.885 124.927 0.958 RESID 16 (M): HA 4.462 4.462 4.432 0.030 RESID 16 (M): CA 53.449 53.449 53.045 0.404 RESID 16 (M): CB 41.114 41.114 31.720 9.395 RESID 17 (G): N 105.263 105.263 108.947 -3.684 RESID 17 (G): CA 45.803 45.803 45.654 0.149 RESID 18 (P): HA 4.675 4.675 4.453 0.222 RESID 18 (P): CA 63.647 63.647 63.163 0.484 RESID 18 (P): CB 29.276 29.276 30.444 -1.168 RESID 19 (V): N 125.399 125.399 121.379 4.020 RESID 19 (V): HA 4.011 4.011 4.333 -0.322 RESID 19 (V): CA 62.355 62.355 59.702 2.653 RESID 19 (V): CB 33.468 33.468 34.345 -0.877 RESID 20 (S): N 123.696 123.696 113.572 10.124 RESID 20 (S): HA 4.453 4.453 4.649 -0.196 RESID 20 (S): CA 57.631 57.631 57.309 0.323 RESID 20 (S): CB 65.951 65.951 64.896 1.055 RESID 21 (R): N 122.653 122.653 122.159 0.494 RESID 21 (R): CA 60.111 60.111 60.007 0.104 RESID 21 (R): CB 30.334 30.334 29.548 0.786 RESID 22 (Q): N 116.833 116.833 116.326 0.507 RESID 22 (Q): HA 4.008 4.008 4.051 -0.043 RESID 22 (Q): CA 59.095 59.095 58.763 0.332 RESID 22 (Q): CB 29.249 29.249 27.774 1.474 RESID 23 (E): N 122.053 122.053 121.172 0.881 RESID 23 (E): HA 4.037 4.037 3.982 0.055 RESID 23 (E): CA 59.081 59.081 58.860 0.221 RESID 23 (E): CB 31.896 31.896 29.576 2.321 RESID 24 (A): N 121.674 121.674 121.683 -0.009 RESID 24 (A): HA 3.762 3.762 3.868 -0.106 RESID 24 (A): CA 55.480 55.480 55.430 0.050 RESID 24 (A): CB 18.163 18.163 18.177 -0.014 RESID 25 (Q): N 116.182 116.182 118.441 -2.259 RESID 25 (Q): HA 3.950 3.950 4.123 -0.173 RESID 25 (Q): CA 59.651 59.651 58.974 0.678 RESID 25 (Q): CB 29.308 29.308 28.651 0.658 RESID 26 (T): N 115.450 115.450 114.973 0.477 RESID 26 (T): HA 3.920 3.920 4.082 -0.162 RESID 26 (T): CA 66.335 66.335 66.068 0.267 RESID 26 (T): CB 68.876 68.876 68.539 0.337 RESID 27 (R): N 119.096 119.096 117.218 1.878 RESID 27 (R): HA 4.047 4.047 4.309 -0.262 RESID 27 (R): CA 58.528 58.528 57.018 1.510 RESID 27 (R): CB 30.184 30.184 30.752 -0.568 RESID 28 (L): N 114.483 114.483 118.309 -3.826 RESID 28 (L): HA 4.325 4.325 4.442 -0.117 RESID 28 (L): CA 55.143 55.143 54.619 0.524 RESID 28 (L): CB 44.902 44.902 42.965 1.937 RESID 29 (Q): N 121.312 121.312 119.907 1.405 RESID 29 (Q): HA 3.856 3.856 3.859 -0.003 RESID 29 (Q): CA 57.691 57.691 58.655 -0.964 RESID 29 (Q): CB 27.293 27.293 28.051 -0.758 RESID 30 (G): N 116.629 116.629 103.539 13.090 RESID 30 (G): CA 45.491 45.491 44.148 1.343 RESID 31 (Q): N 117.931 117.931 120.299 -2.368 RESID 31 (Q): HA 4.329 4.329 4.173 0.156 RESID 31 (Q): CA 53.910 53.910 55.864 -1.954 RESID 31 (Q): CB 29.574 29.574 30.303 -0.729 RESID 32 (R): N 124.158 124.158 119.728 4.430 RESID 32 (R): HA 3.940 3.940 4.024 -0.084 RESID 32 (R): CA 56.770 56.770 56.322 0.448 RESID 32 (R): CB 30.074 30.074 29.582 0.492 RESID 33 (H): N 122.068 122.068 123.063 -0.995 RESID 33 (H): HA 4.627 4.627 4.616 0.011 RESID 33 (H): CA 55.858 55.858 56.839 -0.981 RESID 33 (H): CB 28.648 28.648 29.143 -0.495 RESID 34 (G): N 109.357 109.357 111.859 -2.502 RESID 34 (G): CA 45.967 45.967 44.953 1.014 RESID 35 (M): N 125.156 125.156 122.334 2.822 RESID 35 (M): HA 5.750 5.750 5.844 -0.094 RESID 35 (M): CA 55.762 55.762 56.232 -0.470 RESID 35 (M): CB 32.706 32.706 34.287 -1.581 RESID 36 (F): N 123.311 123.311 116.904 6.407 RESID 36 (F): HA 5.985 5.985 5.820 0.165 RESID 36 (F): CA 55.755 55.755 55.155 0.600 RESID 36 (F): CB 45.197 45.197 42.724 2.473 RESID 37 (L): N 114.733 114.733 117.067 -2.334 RESID 37 (L): HA 4.489 4.489 5.225 -0.736 RESID 37 (L): CA 55.382 55.382 54.360 1.022 RESID 37 (L): CB 44.791 44.791 45.671 -0.880 RESID 38 (V): N 121.122 121.122 122.704 -1.582 RESID 38 (V): HA 5.504 5.504 5.099 0.405 RESID 38 (V): CA 61.316 61.316 61.286 0.030 RESID 38 (V): CB 33.302 33.302 33.659 -0.357 RESID 39 (R): N 123.982 123.982 125.311 -1.329 RESID 39 (R): HA 5.444 5.444 4.571 0.873 RESID 39 (R): CA 52.558 52.558 53.088 -0.530 RESID 39 (R): CB 34.980 34.980 33.420 1.560 RESID 40 (D): N 122.330 122.330 122.257 0.073 RESID 40 (D): HA 4.785 4.785 4.994 -0.209 RESID 40 (D): CA 55.334 55.334 55.769 -0.435 RESID 40 (D): CB 40.650 40.650 41.323 -0.673 RESID 41 (S): N 114.352 114.352 120.462 -6.110 RESID 41 (S): HA 4.506 4.506 4.533 -0.027 RESID 41 (S): CA 57.525 57.525 59.750 -2.225 RESID 41 (S): CB 63.706 63.706 63.864 -0.158 RESID 42 (S): N 126.932 126.932 122.644 4.288 RESID 42 (S): HA 4.410 4.410 4.473 -0.063 RESID 42 (S): CA 60.362 60.362 59.160 1.202 RESID 42 (S): CB 63.707 63.707 61.158 2.549 RESID 43 (T): HA 4.097 4.097 4.356 -0.259 RESID 43 (T): CA 64.722 64.722 63.313 1.409 RESID 43 (T): CB 69.439 69.439 69.598 -0.159 RESID 44 (C): HA 5.100 5.100 4.956 0.144 RESID 44 (C): CA 51.779 51.779 55.529 -3.750 RESID 44 (C): CB 41.314 41.314 30.990 10.324 RESID 45 (P): HA 4.278 4.278 4.440 -0.162 RESID 45 (P): CA 64.151 64.151 64.439 -0.287 RESID 45 (P): CB 31.596 31.596 32.246 -0.650 RESID 46 (G): N 114.458 114.458 105.699 8.759 RESID 46 (G): CA 45.225 45.225 44.950 0.275 RESID 47 (D): N 121.015 121.015 120.612 0.403 RESID 47 (D): HA 5.235 5.235 4.502 0.733 RESID 47 (D): CA 53.591 53.591 55.735 -2.144 RESID 47 (D): CB 41.707 41.707 41.576 0.131 RESID 48 (Y): N 118.644 118.644 118.776 -0.132 RESID 48 (Y): HA 5.431 5.431 5.333 0.098 RESID 48 (Y): CA 56.891 56.891 56.245 0.646 RESID 48 (Y): CB 43.274 43.274 42.497 0.777 RESID 49 (V): N 118.255 118.255 118.731 -0.476 RESID 49 (V): HA 4.800 4.800 4.663 0.137 RESID 49 (V): CA 61.439 61.439 62.104 -0.665 RESID 49 (V): CB 35.388 35.388 34.055 1.333 RESID 50 (L): N 129.274 129.274 131.149 -1.875 RESID 50 (L): HA 5.033 5.033 5.018 0.015 RESID 50 (L): CA 53.352 53.352 53.859 -0.507 RESID 50 (L): CB 44.062 44.062 42.194 1.868 RESID 51 (S): N 126.789 126.789 124.951 1.838 RESID 51 (S): HA 5.731 5.731 5.217 0.514 RESID 51 (S): CA 58.834 58.834 57.254 1.580 RESID 51 (S): CB 64.977 64.977 63.437 1.540 RESID 52 (V): N 121.777 121.777 126.349 -4.572 RESID 52 (V): HA 5.066 5.066 5.169 -0.103 RESID 52 (V): CA 59.535 59.535 59.883 -0.347 RESID 52 (V): CB 36.834 36.834 34.826 2.008 RESID 53 (S): N 120.543 120.543 117.404 3.139 RESID 53 (S): HA 4.811 4.811 4.810 0.001 RESID 53 (S): CA 57.496 57.496 56.954 0.542 RESID 53 (S): CB 62.623 62.623 64.777 -2.154 RESID 54 (E): N 132.514 132.514 121.189 11.325 RESID 54 (E): HA 4.250 4.250 4.501 -0.251 RESID 54 (E): CA 56.999 56.999 53.929 3.070 RESID 54 (E): CB 32.556 32.556 33.119 -0.563 RESID 55 (N): N 126.517 126.517 118.734 7.783 RESID 55 (N): HA 4.220 4.220 3.876 0.344 RESID 55 (N): CA 54.770 54.770 53.547 1.223 RESID 55 (N): CB 37.314 37.314 36.891 0.423 RESID 56 (S): N 111.183 111.183 112.659 -1.476 RESID 56 (S): HA 4.334 4.334 4.101 0.233 RESID 56 (S): CA 59.966 59.966 60.081 -0.115 RESID 56 (S): CB 62.242 62.242 62.335 -0.093 RESID 57 (R): N 121.764 121.764 119.255 2.509 RESID 57 (R): HA 5.167 5.167 4.392 0.775 RESID 57 (R): CA 54.550 54.550 55.133 -0.583 RESID 57 (R): CB 31.886 31.886 30.939 0.948 RESID 58 (V): N 121.800 121.800 122.141 -0.341 RESID 58 (V): HA 4.768 4.768 4.273 0.495 RESID 58 (V): CA 61.818 61.818 61.687 0.131 RESID 58 (V): CB 34.135 34.135 32.391 1.744 RESID 59 (S): N 124.047 124.047 127.815 -3.768 RESID 59 (S): HA 4.462 4.462 4.256 0.206 RESID 59 (S): CA 56.629 56.629 58.329 -1.700 RESID 59 (S): CB 66.218 66.218 62.443 3.776 RESID 60 (H): N 121.224 121.224 126.461 -5.237 RESID 60 (H): HA 4.885 4.885 4.695 0.190 RESID 60 (H): CA 54.900 54.900 55.399 -0.499 RESID 60 (H): CB 32.331 32.331 28.616 3.715 RESID 61 (Y): N 124.554 124.554 124.091 0.463 RESID 61 (Y): HA 4.655 4.655 4.637 0.018 RESID 61 (Y): CA 57.409 57.409 57.287 0.122 RESID 61 (Y): CB 39.785 39.785 38.534 1.251 RESID 62 (I): N 126.012 126.012 123.904 2.108 RESID 62 (I): HA 4.298 4.298 4.318 -0.020 RESID 62 (I): CA 61.908 61.908 61.017 0.891 RESID 62 (I): CB 38.321 38.321 38.142 0.179 RESID 63 (I): N 128.058 128.058 127.468 0.590 RESID 63 (I): HA 4.788 4.788 4.447 0.341 RESID 63 (I): CA 59.629 59.629 60.390 -0.761 RESID 63 (I): CB 39.747 39.747 40.571 -0.824 RESID 64 (N): N 123.459 123.459 126.814 -3.355 RESID 64 (N): HA 4.857 4.857 5.314 -0.457 RESID 64 (N): CA 53.736 53.736 53.467 0.269 RESID 64 (N): CB 41.531 41.531 39.662 1.869 RESID 65 (S): N 121.157 121.157 118.868 2.289 RESID 65 (S): HA 4.548 4.548 4.462 0.086 RESID 65 (S): CA 58.306 58.306 58.402 -0.096 RESID 65 (S): CB 62.878 62.878 63.612 -0.734 RESID 66 (L): N 127.550 127.550 129.361 -1.811 RESID 66 (L): HA 4.605 4.605 4.665 -0.060 RESID 66 (L): CA 52.888 52.888 51.890 0.998 RESID 66 (L): CB 41.799 41.799 41.802 -0.003 RESID 68 (N): HA 4.386 4.386 4.571 -0.185 RESID 68 (N): CA 53.365 53.365 53.080 0.285 RESID 68 (N): CB 36.778 36.778 38.285 -1.507 RESID 69 (R): N 111.626 111.626 113.642 -2.016 RESID 69 (R): HA 3.876 3.876 3.736 0.140 RESID 69 (R): CA 57.393 57.393 57.435 -0.042 RESID 69 (R): CB 26.665 26.665 26.799 -0.134 RESID 70 (R): N 115.924 115.924 116.480 -0.556 RESID 70 (R): HA 4.556 4.556 4.984 -0.428 RESID 70 (R): CA 55.509 55.509 54.441 1.068 RESID 70 (R): CB 31.771 31.771 33.290 -1.519 RESID 71 (F): N 116.464 116.464 118.330 -1.866 RESID 71 (F): HA 5.322 5.322 5.300 0.022 RESID 71 (F): CA 57.528 57.528 56.967 0.561 RESID 71 (F): CB 44.115 44.115 42.494 1.621 RESID 72 (K): N 123.628 123.628 126.400 -2.772 RESID 72 (K): HA 5.483 5.483 4.934 0.549 RESID 72 (K): CA 54.855 54.855 55.073 -0.218 RESID 72 (K): CB 37.710 37.710 33.971 3.739 RESID 73 (I): N 125.100 125.100 129.684 -4.584 RESID 73 (I): HA 4.955 4.955 4.264 0.691 RESID 73 (I): CA 58.935 58.935 61.176 -2.241 RESID 73 (I): CB 40.965 40.965 37.239 3.725 RESID 74 (G): N 117.261 117.261 115.677 1.584 RESID 74 (G): CA 47.401 47.401 46.822 0.579 RESID 75 (D): N 125.377 125.377 118.224 7.153 RESID 75 (D): HA 4.713 4.713 4.951 -0.238 RESID 75 (D): CA 53.815 53.815 54.227 -0.412 RESID 75 (D): CB 41.288 41.288 43.626 -2.338 RESID 76 (Q): N 120.368 120.368 120.143 0.225 RESID 76 (Q): CA 54.254 54.254 54.676 -0.422 RESID 76 (Q): CB 31.248 31.248 29.923 1.325 RESID 77 (E): N 120.435 120.435 121.083 -0.648 RESID 77 (E): CA 54.203 54.203 56.141 -1.938 RESID 77 (E): CB 33.141 33.141 30.202 2.939 RESID 78 (F): N 118.302 118.302 125.011 -6.709 RESID 78 (F): HA 4.652 4.652 4.587 0.065 RESID 78 (F): CA 57.160 57.160 57.011 0.149 RESID 78 (F): CB 45.405 45.405 41.045 4.360 RESID 79 (D): N 119.738 119.738 119.850 -0.112 RESID 79 (D): HA 4.462 4.462 4.491 -0.029 RESID 79 (D): CA 56.629 56.629 55.932 0.697 RESID 79 (D): CB 41.697 41.697 41.272 0.425 RESID 80 (H): N 108.093 108.093 108.908 -0.815 RESID 80 (H): HA 5.022 5.022 5.137 -0.115 RESID 80 (H): CA 54.223 54.223 54.474 -0.251 RESID 80 (H): CB 32.205 32.205 31.496 0.709 RESID 81 (L): N 120.710 120.710 121.182 -0.472 RESID 81 (L): HA 3.804 3.804 4.019 -0.215 RESID 81 (L): CA 58.709 58.709 59.646 -0.937 RESID 81 (L): CB 39.646 39.646 39.895 -0.249 RESID 82 (P): HA 4.020 4.020 4.225 -0.205 RESID 82 (P): CA 67.025 67.025 65.028 1.997 RESID 82 (P): CB 30.962 30.962 31.100 -0.138 RESID 83 (A): N 124.281 124.281 119.446 4.835 RESID 83 (A): HA 4.019 4.019 4.139 -0.120 RESID 83 (A): CA 54.985 54.985 53.949 1.036 RESID 83 (A): CB 18.536 18.536 18.285 0.251 RESID 84 (L): N 123.070 123.070 115.576 7.494 RESID 84 (L): HA 1.917 1.917 2.993 -1.076 RESID 84 (L): CA 58.261 58.261 56.704 1.557 RESID 84 (L): CB 42.544 42.544 40.812 1.732 RESID 85 (L): N 117.940 117.940 118.042 -0.102 RESID 85 (L): HA 3.463 3.463 3.682 -0.219 RESID 85 (L): CA 57.522 57.522 57.555 -0.033 RESID 85 (L): CB 41.242 41.242 41.329 -0.087 RESID 86 (E): N 115.782 115.782 115.237 0.545 RESID 86 (E): HA 3.540 3.540 4.128 -0.588 RESID 86 (E): CA 58.943 58.943 57.130 1.813 RESID 86 (E): CB 29.561 29.561 29.851 -0.290 RESID 87 (F): N 120.966 120.966 119.176 1.790 RESID 87 (F): HA 4.122 4.122 4.335 -0.213 RESID 87 (F): CA 62.090 62.090 59.658 2.432 RESID 87 (F): CB 39.310 39.310 40.546 -1.236 RESID 88 (Y): N 116.579 116.579 117.138 -0.559 RESID 88 (Y): HA 4.933 4.933 4.221 0.712 RESID 88 (Y): CA 61.333 61.333 58.140 3.193 RESID 88 (Y): CB 36.539 36.539 37.407 -0.868 RESID 89 (K): N 117.844 117.844 119.146 -1.302 RESID 89 (K): HA 4.466 4.466 4.246 0.220 RESID 89 (K): CA 59.486 59.486 57.354 2.132 RESID 89 (K): CB 34.523 34.523 31.166 3.357 RESID 90 (I): N 110.972 110.972 109.359 1.613 RESID 90 (I): HA 4.181 4.181 4.065 0.116 RESID 90 (I): CA 60.516 60.516 61.756 -1.240 RESID 90 (I): CB 39.979 39.979 38.509 1.470 RESID 91 (H): N 118.555 118.555 120.568 -2.013 RESID 91 (H): HA 4.357 4.357 4.260 0.097 RESID 91 (H): CA 55.066 55.066 57.746 -2.680 RESID 91 (H): CB 29.756 29.756 30.590 -0.834 RESID 92 (Y): N 118.135 118.135 113.464 4.671 RESID 92 (Y): HA 4.131 4.131 4.199 -0.068 RESID 92 (Y): CA 58.627 58.627 58.955 -0.328 RESID 92 (Y): CB 39.481 39.481 36.186 3.295 RESID 93 (L): N 123.572 123.572 123.756 -0.184 RESID 93 (L): HA 4.104 4.104 3.877 0.227 RESID 93 (L): CA 56.381 56.381 57.303 -0.922 RESID 93 (L): CB 38.896 38.896 42.212 -3.316 RESID 94 (D): N 118.194 118.194 114.930 3.264 RESID 94 (D): HA 4.940 4.940 4.910 0.030 RESID 94 (D): CA 56.235 56.235 54.300 1.935 RESID 94 (D): CB 42.078 42.078 42.895 -0.817 RESID 95 (T): N 104.844 104.844 112.688 -7.844 RESID 95 (T): HA 4.318 4.318 4.482 -0.164 RESID 95 (T): CA 60.756 60.756 62.267 -1.512 RESID 95 (T): CB 71.058 71.058 71.651 -0.593 RESID 96 (T): N 116.785 116.785 119.238 -2.453 RESID 96 (T): HA 5.129 5.129 4.825 0.304 RESID 96 (T): CA 60.762 60.762 61.736 -0.974 RESID 96 (T): CB 71.425 71.425 70.929 0.496 RESID 97 (T): N 114.324 114.324 114.999 -0.675 RESID 97 (T): CA 60.383 60.383 59.231 1.152 RESID 97 (T): CB 70.415 70.415 70.459 -0.044 RESID 98 (L): N 116.669 116.669 121.968 -5.299 RESID 98 (L): HA 4.250 4.250 4.322 -0.072 RESID 98 (L): CA 54.914 54.914 54.480 0.434 RESID 98 (L): CB 41.172 41.172 40.257 0.915 RESID 99 (I): N 122.921 122.921 123.458 -0.537 RESID 99 (I): HA 4.415 4.415 4.044 0.371 RESID 99 (I): CA 62.183 62.183 63.922 -1.739 RESID 99 (I): CB 40.252 40.252 39.132 1.120 RESID 100 (E): N 114.120 114.120 113.385 0.735 RESID 100 (E): CA 52.910 52.910 53.505 -0.595 RESID 100 (E): CB 31.155 31.155 30.504 0.651 RESID 101 (P): HA 4.952 4.952 3.812 1.140 RESID 101 (P): CA 53.312 53.312 61.921 -8.609 RESID 101 (P): CB 31.598 31.598 32.041 -0.443 RESID 102 (A): N 125.844 125.844 123.302 2.542 RESID 102 (A): HA 4.516 4.516 4.379 0.137 RESID 102 (A): CA 49.852 49.852 49.745 0.107 RESID 102 (A): CB 17.829 17.829 18.045 -0.216 RESID 103 (P): HA 4.283 4.283 4.448 -0.165 RESID 103 (P): CA 62.435 62.435 63.119 -0.684 RESID 103 (P): CB 32.145 32.145 32.404 -0.259 RESID 104 (R): HA 4.004 4.004 4.368 -0.364 RESID 104 (R): CA 56.660 56.660 56.255 0.405 RESID 106 (P): CA 57.867 57.867 62.973 -5.106 RESID 106 (P): CB 31.942 31.942 31.619 0.323 RESID 107 (S): N 121.197 121.197 121.753 -0.556 RESID 107 (S): CA 61.772 61.772 57.343 4.429 RESID 107 (S): CB 63.234 63.234 63.226 0.008 RESID 109 (P): CA 62.638 62.638 64.593 -1.955 RESID 109 (P): CB 30.970 30.970 32.003 -1.033 RESID 110 (M): N 120.729 120.729 112.054 8.675 RESID 110 (M): CA 55.310 55.310 57.484 -2.174 RESID 110 (M): CB 32.202 32.202 31.259 0.943 RESID 111 (G): N 110.164 110.164 104.963 5.201 RESID 111 (G): CA 44.951 44.951 45.376 -0.425 RESID 112 (S): N 116.751 116.751 116.741 0.010 RESID 112 (S): CA 55.948 55.948 60.170 -4.222 RESID 112 (S): CB 62.745 62.745 63.528 -0.783 RESID 114 (S): N 119.093 119.093 121.613 -2.520 RESID 114 (S): CA 58.005 58.005 57.880 0.125 RESID 114 (S): CB 63.169 63.169 63.115 0.054 RESID 115 (A): N 126.823 126.823 124.269 2.554 RESID 115 (A): CA 51.561 51.561 50.098 1.463 RESID 115 (A): CB 17.714 17.714 20.613 -2.899 RESID 120 (T): N 113.858 113.858 110.690 3.168 RESID 120 (T): CA 61.215 61.215 62.615 -1.400 RESID 120 (T): CB 69.508 69.508 68.971 0.537 RESID 121 (A): N 125.807 125.807 123.998 1.809 RESID 121 (A): CA 52.281 52.281 51.450 0.830 RESID 121 (A): CB 18.623 18.623 19.194 -0.571 RESID 123 (D): N 120.411 120.411 121.920 -1.509 RESID 123 (D): CA 54.167 54.167 56.468 -2.301 RESID 123 (D): CB 40.695 40.695 42.171 -1.476 RESID 124 (N): N 118.149 118.149 115.675 2.474 RESID 124 (N): CA 52.771 52.771 55.128 -2.357 RESID 124 (N): CB 38.304 38.304 37.385 0.919 RESID 125 (L): N 121.358 121.358 123.127 -1.769 RESID 125 (L): CA 54.428 54.428 54.196 0.232 RESID 125 (L): CB 41.350 41.350 40.393 0.957 RESID 126 (E): N 122.408 122.408 120.654 1.754 RESID 126 (E): CA 54.855 54.855 56.632 -1.777 RESID 126 (E): CB 30.472 30.472 32.106 -1.634 RESID 127 (Y): N 122.790 122.790 121.186 1.604 RESID 127 (Y): CA 56.528 56.528 57.368 -0.840 RESID 127 (Y): CB 40.982 40.982 38.869 2.113 RESID 128 (V): N 112.454 112.454 123.769 -11.315 RESID 128 (V): CA 57.940 57.940 60.620 -2.680 RESID 128 (V): CB 34.935 34.935 34.776 0.159 RESID 129 (R): N 120.378 120.378 122.858 -2.480 RESID 129 (R): CA 52.534 52.534 53.145 -0.611 RESID 129 (R): CB 32.942 32.942 33.562 -0.620 RESID 130 (T): N 116.642 116.642 112.772 3.870 RESID 130 (T): CA 60.618 60.618 60.211 0.407 RESID 130 (T): CB 69.170 69.170 71.271 -2.101 RESID 131 (L): N 122.909 122.909 123.541 -0.632 RESID 131 (L): CA 55.122 55.122 56.824 -1.702 RESID 131 (L): CB 43.108 43.108 42.053 1.055 RESID 132 (Y): N 112.904 112.904 119.125 -6.221 RESID 132 (Y): CA 54.230 54.230 60.351 -6.121 RESID 132 (Y): CB 42.672 42.672 39.191 3.481 RESID 133 (D): N 118.068 118.068 119.320 -1.252 RESID 133 (D): CA 54.351 54.351 55.407 -1.056 RESID 133 (D): CB 41.241 41.241 39.917 1.324 RESID 134 (F): N 121.035 121.035 124.167 -3.132 RESID 134 (F): CA 52.552 52.552 55.279 -2.727 RESID 134 (F): CB 41.217 41.217 42.606 -1.389 RESID 137 (N): N 119.181 119.181 116.999 2.182 RESID 137 (N): CA 44.670 44.670 54.185 -9.515 RESID 138 (D): N 120.719 120.719 116.890 3.829 RESID 138 (D): CA 52.992 52.992 55.590 -2.598 RESID 139 (A): N 124.259 124.259 124.150 0.109 RESID 139 (A): CA 54.513 54.513 54.420 0.093 RESID 139 (A): CB 18.045 18.045 18.074 -0.029 RESID 140 (E): N 115.408 115.408 115.425 -0.017 RESID 140 (E): CA 56.181 56.181 55.860 0.321 RESID 140 (E): CB 28.619 28.619 32.388 -3.769 RESID 141 (D): N 121.886 121.886 121.676 0.210 RESID 141 (D): CA 54.736 54.736 53.883 0.853 RESID 141 (D): CB 41.305 41.305 43.691 -2.386 RESID 142 (L): N 127.676 127.676 125.600 2.076 RESID 142 (L): CA 50.955 50.955 52.712 -1.757 RESID 142 (L): CB 42.343 42.343 43.965 -1.622 RESID 144 (F): N 114.466 114.466 121.138 -6.672 RESID 144 (F): CA 55.543 55.543 55.050 0.492 RESID 144 (F): CB 40.581 40.581 41.104 -0.523 RESID 145 (K): N 121.343 121.343 118.762 2.581 RESID 145 (K): CA 53.043 53.043 53.961 -0.918 RESID 145 (K): CB 33.804 33.804 35.759 -1.955 RESID 146 (K): N 123.398 123.398 121.443 1.955 RESID 146 (K): CA 57.883 57.883 56.311 1.572 RESID 146 (K): CB 32.008 32.008 29.875 2.133 RESID 148 (E): N 121.385 121.385 119.637 1.748 RESID 148 (E): CA 56.867 56.867 53.841 3.026 RESID 148 (E): CB 31.649 31.649 32.032 -0.384 RESID 149 (I): N 120.191 120.191 123.568 -3.377 RESID 149 (I): CA 58.621 58.621 59.249 -0.628 RESID 149 (I): CB 36.952 36.952 38.440 -1.488 RESID 150 (L): N 126.835 126.835 124.812 2.023 RESID 150 (L): CA 51.967 51.967 52.968 -1.001 RESID 150 (L): CB 44.182 44.182 45.569 -1.387 RESID 152 (I): N 125.048 125.048 128.102 -3.054 RESID 152 (I): CA 58.331 58.331 60.533 -2.203 RESID 152 (I): CB 34.093 34.093 35.718 -1.625 RESID 154 (E): N 117.382 117.382 118.770 -1.388 RESID 154 (E): CA 55.289 55.289 55.203 0.086 RESID 154 (E): CB 32.842 32.842 33.180 -0.338 RESID 155 (K): N 121.274 121.274 125.593 -4.319 RESID 155 (K): CA 53.022 53.022 52.634 0.388 RESID 155 (K): CB 32.663 32.663 32.221 0.442 RESID 157 (E): CA 53.785 53.785 55.541 -1.756 RESID 157 (E): CB 32.685 32.685 30.560 2.125 RESID 158 (E): N 117.530 117.530 118.521 -0.991 RESID 158 (E): CA 59.044 59.044 57.484 1.560 RESID 158 (E): CB 29.706 29.706 30.139 -0.433 RESID 159 (Q): N 110.990 110.990 117.842 -6.852 RESID 159 (Q): CA 54.942 54.942 56.243 -1.302 RESID 159 (Q): CB 28.572 28.572 29.896 -1.324 RESID 160 (W): N 120.001 120.001 118.658 1.343 RESID 160 (W): CA 56.175 56.175 56.808 -0.633 RESID 160 (W): CB 31.796 31.796 32.438 -0.642 RESID 161 (W): N 120.704 120.704 121.595 -0.891 RESID 161 (W): CA 51.889 51.889 54.412 -2.523 RESID 161 (W): CB 32.772 32.772 32.310 0.462 RESID 162 (S): N 115.780 115.780 119.696 -3.916 RESID 162 (S): CA 57.011 57.011 58.296 -1.285 RESID 162 (S): CB 63.948 63.948 63.398 0.550 RESID 163 (A): N 130.675 130.675 128.029 2.646 RESID 163 (A): CA 50.029 50.029 50.373 -0.344 RESID 163 (A): CB 25.500 25.500 22.896 2.604 RESID 164 (R): N 117.594 117.594 119.442 -1.848 RESID 164 (R): CA 52.975 52.975 54.039 -1.064 RESID 164 (R): CB 34.260 34.260 32.163 2.097 RESID 165 (N): N 123.886 123.886 121.061 2.825 RESID 165 (N): CA 50.332 50.332 52.941 -2.609 RESID 165 (N): CB 39.487 39.487 40.329 -0.842 RESID 166 (K): N 118.469 118.469 120.035 -1.566 RESID 166 (K): CA 58.430 58.430 58.702 -0.272 RESID 166 (K): CB 30.918 30.918 32.519 -1.601 RESID 167 (D): N 118.177 118.177 115.426 2.751 RESID 167 (D): CA 54.212 54.212 55.667 -1.455 RESID 167 (D): CB 41.178 41.178 40.938 0.240 RESID 168 (G): N 107.922 107.922 106.483 1.439 RESID 168 (G): CA 44.783 44.783 44.763 0.020 RESID 169 (R): N 124.284 124.284 121.878 2.406 RESID 169 (R): CA 56.106 56.106 55.017 1.089 RESID 169 (R): CB 29.648 29.648 31.797 -2.149 RESID 171 (G): N 112.491 112.491 113.030 -0.539 RESID 171 (G): CA 45.361 45.361 44.815 0.546 RESID 172 (M): N 117.288 117.288 120.729 -3.441 RESID 172 (M): CA 53.536 53.536 55.005 -1.469 RESID 172 (M): CB 30.838 30.838 32.811 -1.973 RESID 173 (I): N 113.348 113.348 119.836 -6.488 RESID 173 (I): CA 56.284 56.284 57.507 -1.223 RESID 173 (I): CB 40.870 40.870 40.296 0.574 RESID 174 (P): CA 66.290 66.290 61.678 4.612 RESID 174 (P): CB 28.993 28.993 30.877 -1.884 RESID 175 (V): N 127.997 127.997 120.687 7.310 RESID 175 (V): CA 59.356 59.356 65.222 -5.866 RESID 177 (Y): N 115.832 115.832 117.032 -1.200 RESID 177 (Y): CA 56.756 56.756 57.435 -0.679 RESID 177 (Y): CB 37.507 37.507 39.071 -1.564 RESID 178 (V): N 111.416 111.416 114.443 -3.027 RESID 178 (V): CA 58.307 58.307 59.001 -0.694 RESID 178 (V): CB 34.602 34.602 34.732 -0.130 RESID 179 (E): N 118.608 118.608 118.726 -0.118 RESID 179 (E): CA 53.114 53.114 54.452 -1.338 RESID 179 (E): CB 32.712 32.712 29.717 2.995 RESID 180 (K): N 124.230 124.230 120.788 3.442 RESID 180 (K): CA 57.318 57.318 56.151 1.167 RESID 180 (K): CB 31.675 31.675 32.339 -0.664 RESID 181 (L): N 125.291 125.291 124.686 0.605 RESID 181 (L): CA 54.470 54.470 56.633 -2.163 RESID 181 (L): CB 41.625 41.625 42.421 -0.796 RESID 182 (V): N 123.378 123.378 115.903 7.475 RESID 182 (V): CA 61.613 61.613 65.844 -4.231 RESID 182 (V): CB 32.085 32.085 31.115 0.970 RESID 183 (R): N 125.862 125.862 117.503 8.359 RESID 183 (R): CA 57.801 57.801 55.875 1.926 RESID 183 (R): CB 30.091 30.091 31.384 -1.293 RESID 185 (S): N 116.511 116.511 115.018 1.493 RESID 185 (S): CA 58.428 58.428 56.764 1.664 RESID 185 (S): CB 69.737 69.737 65.076 4.661 RESID 190 (H): CA 54.229 54.229 58.602 -4.373 RESID 190 (H): CB 35.112 35.112 29.357 5.755 RESID 191 (G): N 109.535 109.535 106.313 3.222 RESID 191 (G): CA 45.227 45.227 44.777 0.450 RESID 192 (N): N 118.891 118.891 116.504 2.387 RESID 192 (N): HA 4.312 4.312 5.019 -0.707 RESID 192 (N): CA 57.787 57.787 52.708 5.079 RESID 193 (R): N 120.781 120.781 118.382 2.399 RESID 197 (S): HA 4.382 4.382 3.846 0.536 RESID 197 (S): CA 58.661 58.661 58.793 -0.132 RESID 197 (S): CB 62.966 62.966 63.161 -0.195 RESID 198 (Y): N 121.459 121.459 121.634 -0.175 RESID 198 (Y): HA 4.544 4.544 4.582 -0.038 RESID 198 (Y): CA 58.061 58.061 57.326 0.735 RESID 198 (Y): CB 38.732 38.732 38.858 -0.126 RESID 199 (G): N 110.072 110.072 113.005 -2.933 RESID 199 (G): CA 45.218 45.218 45.325 -0.108 RESID 200 (I): N 121.539 121.539 120.068 1.471 RESID 200 (I): CA 58.102 58.102 61.247 -3.145 RESID 200 (I): CB 37.760 37.760 37.461 0.299 RESID 201 (P): CA 53.893 53.893 62.470 -8.577 RESID 201 (P): CB 29.042 29.042 31.837 -2.795 RESID 202 (E): N 122.461 122.461 123.910 -1.449 RESID 202 (E): CA 62.490 62.490 53.111 9.379 RESID 202 (E): CB 31.170 31.170 29.038 2.132 RESID 203 (P): CA 62.803 62.803 62.448 0.355 RESID 203 (P): CB 31.220 31.220 29.966 1.254 RESID 204 (A): N 123.314 123.314 124.651 -1.337 RESID 204 (A): HA 4.182 4.182 4.095 0.087 RESID 204 (A): CA 52.675 52.675 52.919 -0.244 RESID 204 (A): CB 19.451 19.451 19.354 0.097 RESID 205 (H): N 117.874 117.874 121.984 -4.110 RESID 209 (Q): N 119.785 119.785 120.537 -0.752 RESID 209 (Q): CA 61.474 61.474 54.804 6.670 RESID 209 (Q): CB 32.039 32.039 29.883 2.156 RESID 210 (P): HA 4.338 4.338 4.569 -0.231 RESID 210 (P): CA 63.538 63.538 64.596 -1.058 RESID 211 (Q): N 119.284 119.284 115.537 3.747 RESID 211 (Q): HA 4.377 4.377 4.439 -0.062 RESID 211 (Q): CA 55.859 55.859 57.751 -1.892 RESID 211 (Q): CB 29.577 29.577 29.500 0.077 RESID 212 (T): CB 69.890 69.890 68.065 1.825 RESID 213 (T): N 108.487 108.487 116.722 -8.235 RESID 213 (T): CA 61.236 61.236 64.802 -3.567 RESID 213 (T): CB 69.091 69.091 68.318 0.773 RESID 214 (T): N 119.432 119.432 116.748 2.684 RESID 214 (T): CA 59.425 59.425 60.264 -0.839 RESID 214 (T): CB 69.251 69.251 71.167 -1.916 RESID 215 (P): HA 4.361 4.361 4.592 -0.231 RESID 215 (P): CA 63.320 63.320 62.301 1.019 RESID 215 (P): CB 31.918 31.918 32.414 -0.496 RESID 216 (L): N 121.605 121.605 120.650 0.955 RESID 216 (L): CA 52.203 52.203 53.422 -1.219 RESID 216 (L): CB 42.451 42.451 43.022 -0.571 RESID 217 (P): HA 4.398 4.398 4.354 0.044 RESID 217 (P): CA 62.984 62.984 63.489 -0.505 RESID 217 (P): CB 31.968 31.968 32.287 -0.319 RESID 218 (A): N 124.044 124.044 120.455 3.589 RESID 218 (A): HA 4.309 4.309 3.919 0.390 RESID 218 (A): CA 52.379 52.379 54.209 -1.830 RESID 218 (A): CB 19.245 19.245 17.688 1.557 RESID 219 (V): N 118.897 118.897 121.118 -2.221 RESID 219 (V): HA 4.142 4.142 3.998 0.144 RESID 219 (V): CA 62.102 62.102 63.016 -0.914 RESID 219 (V): CB 32.923 32.923 32.555 0.368 RESID 220 (S): N 119.045 119.045 112.182 6.863 RESID 220 (S): HA 4.435 4.435 4.187 0.248 RESID 220 (S): CA 58.436 58.436 59.581 -1.145 RESID 220 (S): CB 63.938 63.938 62.637 1.301 RESID 221 (G): N 110.998 110.998 105.542 5.456 RESID 221 (G): CA 45.286 45.286 44.677 0.609 RESID 222 (S): N 115.516 115.516 117.457 -1.941 RESID 222 (S): HA 4.763 4.763 4.743 0.020 RESID 222 (S): CA 56.407 56.407 56.365 0.042 RESID 222 (S): CB 64.090 64.090 63.292 0.798 RESID 223 (P): HA 4.417 4.417 4.544 -0.127 RESID 223 (P): CA 63.805 63.805 62.615 1.190 RESID 223 (P): CB 32.081 32.081 30.119 1.962 RESID 224 (G): N 109.177 109.177 109.864 -0.687 RESID 224 (G): CA 45.182 45.182 44.627 0.555 RESID 225 (A): N 123.624 123.624 123.023 0.601 RESID 225 (A): CA 51.878 51.878 52.145 -0.267 RESID 225 (A): CB 19.169 19.169 20.478 -1.309 RESID 226 (A): N 123.209 123.209 124.560 -1.351 RESID 226 (A): HA 4.350 4.350 4.225 0.125 RESID 226 (A): CA 52.535 52.535 53.181 -0.646 RESID 226 (A): CB 19.171 19.171 19.436 -0.265 RESID 227 (I): N 120.082 120.082 120.042 0.040 RESID 227 (I): HA 4.177 4.177 4.258 -0.081 RESID 227 (I): CA 61.018 61.018 60.551 0.467 RESID 227 (I): CB 38.872 38.872 38.494 0.378 RESID 228 (T): N 117.201 117.201 123.273 -6.072 RESID 228 (T): HA 4.187 4.187 4.264 -0.077 RESID 228 (T): CA 57.639 57.639 62.116 -4.477 RESID 228 (T): CB 69.945 69.945 68.862 1.083 RESID 229 (P): HA 4.409 4.409 4.399 0.010 RESID 229 (P): CA 62.815 62.815 63.056 -0.241 RESID 229 (P): CB 32.179 32.179 31.779 0.400 RESID 230 (L): N 123.595 123.595 128.058 -4.463 RESID 230 (L): HA 4.595 4.595 4.838 -0.243 RESID 230 (L): CA 53.030 53.030 52.128 0.902 RESID 230 (L): CB 41.725 41.725 43.331 -1.606 RESID 231 (P): HA 4.424 4.424 4.675 -0.251 RESID 231 (P): CA 63.144 63.144 62.997 0.147 RESID 231 (P): CB 32.082 32.082 32.369 -0.287 RESID 232 (S): N 115.140 115.140 116.549 -1.409 RESID 232 (S): HA 4.492 4.492 4.583 -0.091 RESID 232 (S): CA 58.152 58.152 57.837 0.315 RESID 232 (S): CB 64.017 64.017 63.225 0.792 RESID 233 (T): N 115.138 115.138 118.446 -3.308 RESID 233 (T): HA 4.403 4.403 4.474 -0.071 RESID 233 (T): CA 61.889 61.889 61.760 0.130 RESID 233 (T): CB 69.451 69.451 69.439 0.012 RESID 234 (Q): N 122.022 122.022 120.760 1.262 RESID 234 (Q): HA 4.295 4.295 4.092 0.203 RESID 234 (Q): CA 56.382 56.382 56.281 0.101 RESID 234 (Q): CB 29.506 29.506 27.659 1.847 RESID 235 (N): N 119.590 119.590 122.748 -3.158 RESID 235 (N): HA 4.775 4.775 4.788 -0.013 RESID 235 (N): CA 53.191 53.191 54.120 -0.929 RESID 235 (N): CB 39.307 39.307 38.556 0.751 RESID 236 (G): N 109.407 109.407 112.820 -3.413 RESID 236 (G): CA 44.727 44.727 45.805 -1.078 RESID 237 (P): HA 4.398 4.398 4.307 0.091 RESID 237 (P): CA 62.860 62.860 62.740 0.120 RESID 237 (P): CB 32.417 32.417 32.343 0.075 RESID 238 (V): N 120.579 120.579 118.200 2.379 RESID 238 (V): HA 4.195 4.195 4.258 -0.063 RESID 238 (V): CA 61.173 61.173 61.887 -0.714 RESID 238 (V): CB 34.301 34.301 33.270 1.031 RESID 239 (F): N 123.541 123.541 125.082 -1.541 RESID 239 (F): HA 5.488 5.488 5.296 0.192 RESID 239 (F): CA 57.022 57.022 56.422 0.600 RESID 239 (F): CB 42.509 42.509 41.385 1.124 RESID 240 (A): N 120.910 120.910 126.285 -5.375 RESID 240 (A): HA 5.246 5.246 5.562 -0.316 RESID 240 (A): CA 50.223 50.223 50.752 -0.529 RESID 240 (A): CB 23.672 23.672 22.587 1.085 RESID 241 (K): N 121.243 121.243 125.187 -3.944 RESID 241 (K): HA 5.381 5.381 5.136 0.245 RESID 241 (K): CA 53.648 53.648 54.417 -0.769 RESID 241 (K): CB 35.387 35.387 34.974 0.413 RESID 242 (A): N 126.865 126.865 130.858 -3.993 RESID 242 (A): HA 4.777 4.777 4.728 0.049 RESID 242 (A): CA 52.722 52.722 51.892 0.831 RESID 242 (A): CB 19.246 19.246 19.397 -0.151 RESID 243 (I): N 118.787 118.787 120.082 -1.295 RESID 243 (I): HA 4.454 4.454 4.385 0.069 RESID 243 (I): CA 60.613 60.613 61.112 -0.499 RESID 243 (I): CB 39.232 39.232 38.576 0.656 RESID 244 (Q): N 121.635 121.635 121.384 0.251 RESID 244 (Q): HA 4.283 4.283 4.484 -0.201 RESID 244 (Q): CA 54.750 54.750 54.626 0.124 RESID 244 (Q): CB 32.262 32.262 31.509 0.754 RESID 245 (K): N 124.348 124.348 123.044 1.304 RESID 245 (K): HA 3.962 3.962 4.172 -0.210 RESID 245 (K): CA 56.413 56.413 56.986 -0.573 RESID 245 (K): CB 33.822 33.822 32.733 1.089 RESID 246 (R): N 127.188 127.188 122.887 4.301 RESID 246 (R): HA 4.662 4.662 4.664 -0.002 RESID 246 (R): CA 56.006 56.006 54.780 1.226 RESID 246 (R): CB 32.987 32.987 30.946 2.041 RESID 247 (V): HA 4.518 4.518 4.721 -0.203 RESID 247 (V): CA 59.559 59.559 58.265 1.294 RESID 248 (P): HA 4.329 4.329 4.453 -0.124 RESID 248 (P): CA 62.064 62.064 63.038 -0.974 RESID 248 (P): CB 33.002 33.002 32.438 0.564 RESID 249 (C): HA 4.260 4.260 4.377 -0.117 RESID 249 (C): CA 55.886 55.886 57.566 -1.680 RESID 249 (C): CB 34.146 34.146 29.556 4.590 RESID 250 (A): HA 3.927 3.927 4.210 -0.283 RESID 250 (A): CA 54.881 54.881 54.213 0.668 RESID 250 (A): CB 18.442 18.442 18.704 -0.263 RESID 251 (Y): N 110.680 110.680 113.642 -2.962 RESID 251 (Y): HA 4.490 4.490 4.933 -0.443 RESID 251 (Y): CA 56.770 56.770 53.945 2.825 RESID 251 (Y): CB 37.208 37.208 37.441 -0.233 RESID 252 (D): N 121.861 121.861 121.814 0.047 RESID 252 (D): HA 4.760 4.760 4.521 0.238 RESID 252 (D): CA 52.807 52.807 54.336 -1.529 RESID 252 (D): CB 40.449 40.449 41.807 -1.358 RESID 253 (K): N 123.166 123.166 125.914 -2.748 RESID 253 (K): HA 4.265 4.265 4.394 -0.129 RESID 253 (K): CA 57.598 57.598 55.525 2.073 RESID 253 (K): CB 32.102 32.102 31.946 0.156 RESID 254 (T): N 108.359 108.359 111.330 -2.971 RESID 254 (T): HA 4.514 4.514 3.838 0.676 RESID 254 (T): CA 61.588 61.588 62.880 -1.292 RESID 254 (T): CB 69.820 69.820 66.812 3.007 RESID 255 (A): N 124.773 124.773 123.278 1.495 RESID 255 (A): HA 4.511 4.511 4.900 -0.389 RESID 255 (A): CA 51.921 51.921 50.320 1.601 RESID 255 (A): CB 20.296 20.296 20.678 -0.382 RESID 256 (L): N 124.291 124.291 123.782 0.509 RESID 256 (L): HA 4.328 4.328 4.536 -0.208 RESID 256 (L): CA 54.102 54.102 53.643 0.459 RESID 256 (L): CB 44.665 44.665 43.762 0.903 RESID 257 (A): N 129.605 129.605 129.005 0.600 RESID 257 (A): HA 4.446 4.446 4.776 -0.330 RESID 257 (A): CA 51.731 51.731 51.937 -0.206 RESID 257 (A): CB 19.140 19.140 19.038 0.102 RESID 258 (L): N 119.314 119.314 125.037 -5.723 RESID 258 (L): HA 4.783 4.783 4.642 0.141 RESID 258 (L): CA 53.748 53.748 54.123 -0.375 RESID 258 (L): CB 46.415 46.415 45.514 0.901 RESID 259 (E): N 123.840 123.840 119.652 4.188 RESID 259 (E): HA 4.437 4.437 4.742 -0.305 RESID 259 (E): CA 53.556 53.556 54.578 -1.022 RESID 259 (E): CB 31.199 31.199 34.026 -2.827 RESID 260 (V): N 122.142 122.142 121.626 0.516 RESID 260 (V): HA 2.925 2.925 4.297 -1.372 RESID 260 (V): CA 65.971 65.971 63.592 2.379 RESID 260 (V): CB 30.788 30.788 30.900 -0.112 RESID 261 (G): N 116.007 116.007 117.671 -1.664 RESID 261 (G): CA 44.670 44.670 44.586 0.084 RESID 262 (D): N 121.962 121.962 121.827 0.135 RESID 262 (D): HA 4.410 4.410 4.957 -0.547 RESID 262 (D): CA 55.989 55.989 53.785 2.204 RESID 262 (D): CB 41.819 41.819 42.535 -0.716 RESID 263 (I): N 121.474 121.474 123.020 -1.546 RESID 263 (I): HA 4.691 4.691 4.305 0.386 RESID 263 (I): CA 60.106 60.106 59.612 0.494 RESID 263 (I): CB 36.987 36.987 37.467 -0.480 RESID 264 (V): N 128.739 128.739 129.150 -0.411 RESID 264 (V): HA 4.338 4.338 4.045 0.293 RESID 264 (V): CA 60.119 60.119 61.677 -1.558 RESID 264 (V): CB 34.541 34.541 32.037 2.504 RESID 265 (K): N 128.128 128.128 128.958 -0.830 RESID 265 (K): HA 4.343 4.343 4.701 -0.358 RESID 265 (K): CA 55.549 55.549 54.989 0.560 RESID 265 (K): CB 33.148 33.148 32.641 0.507 RESID 266 (V): N 129.602 129.602 126.754 2.848 RESID 266 (V): HA 4.316 4.316 4.331 -0.015 RESID 266 (V): CA 63.648 63.648 61.136 2.512 RESID 266 (V): CB 31.499 31.499 33.888 -2.389 RESID 267 (T): N 120.014 120.014 122.277 -2.263 RESID 267 (T): HA 4.297 4.297 4.465 -0.168 RESID 267 (T): CA 62.574 62.574 62.597 -0.023 RESID 267 (T): CB 68.707 68.707 69.770 -1.063 RESID 268 (R): N 120.869 120.869 123.549 -2.680 RESID 268 (R): HA 4.257 4.257 4.620 -0.363 RESID 268 (R): CA 57.117 57.117 55.072 2.045 RESID 268 (R): CB 33.829 33.829 32.219 1.610 RESID 269 (M): N 125.443 125.443 126.190 -0.747 RESID 269 (M): HA 3.196 3.196 4.290 -1.094 RESID 269 (M): CA 53.970 53.970 54.749 -0.779 RESID 269 (M): CB 32.676 32.676 33.148 -0.472 RESID 270 (N): N 119.118 119.118 123.777 -4.659 RESID 270 (N): HA 4.634 4.634 4.856 -0.222 RESID 270 (N): CA 53.644 53.644 52.834 0.810 RESID 270 (N): CB 39.845 39.845 38.833 1.012 RESID 271 (I): N 122.517 122.517 123.010 -0.493 RESID 271 (I): HA 4.108 4.108 3.921 0.187 RESID 271 (I): CA 62.604 62.604 63.448 -0.844 RESID 271 (I): CB 38.198 38.198 37.395 0.803 RESID 272 (N): HA 4.527 4.527 4.603 -0.076 RESID 272 (N): CA 53.225 53.225 53.708 -0.483 RESID 272 (N): CB 37.565 37.565 38.520 -0.955 RESID 273 (G): N 107.075 107.075 108.989 -1.914 RESID 273 (G): CA 45.635 45.635 45.069 0.566 RESID 274 (Q): N 120.689 120.689 122.422 -1.733 RESID 274 (Q): HA 4.551 4.551 4.100 0.451 RESID 274 (Q): CA 54.556 54.556 55.996 -1.440 RESID 274 (Q): CB 28.572 28.572 28.564 0.008 RESID 275 (W): N 125.527 125.527 124.947 0.580 RESID 275 (W): HA 4.853 4.853 4.636 0.217 RESID 275 (W): CA 54.454 54.454 54.271 0.183 RESID 275 (W): CB 32.069 32.069 30.154 1.915 RESID 276 (E): N 119.052 119.052 120.032 -0.980 RESID 276 (E): HA 5.190 5.190 5.056 0.134 RESID 276 (E): CA 54.288 54.288 55.965 -1.677 RESID 276 (E): CB 33.643 33.643 30.884 2.759 RESID 277 (G): N 111.446 111.446 111.862 -0.416 RESID 277 (G): CA 46.723 46.723 43.848 2.875 RESID 278 (E): N 117.774 117.774 119.788 -2.014 RESID 278 (E): HA 5.761 5.761 5.505 0.256 RESID 278 (E): CA 54.131 54.131 54.011 0.120 RESID 278 (E): CB 34.534 34.534 33.388 1.146 RESID 279 (V): N 123.844 123.844 123.208 0.636 RESID 279 (V): HA 4.457 4.457 4.370 0.087 RESID 279 (V): CA 61.400 61.400 61.230 0.170 RESID 279 (V): CB 34.674 34.674 32.908 1.766 RESID 280 (N): N 126.059 126.059 123.598 2.461 RESID 280 (N): HA 4.426 4.426 4.479 -0.053 RESID 280 (N): CA 54.415 54.415 54.324 0.091 RESID 280 (N): CB 37.888 37.888 37.363 0.525 RESID 281 (G): N 104.651 104.651 104.587 0.064 RESID 281 (G): CA 45.638 45.638 45.009 0.629 RESID 282 (R): N 122.578 122.578 120.435 2.143 RESID 282 (R): HA 4.587 4.587 4.578 0.009 RESID 282 (R): CA 55.271 55.271 54.587 0.684 RESID 282 (R): CB 31.757 31.757 31.964 -0.207 RESID 283 (K): N 121.650 121.650 125.241 -3.591 RESID 283 (K): HA 5.564 5.564 5.414 0.150 RESID 283 (K): CA 54.693 54.693 55.292 -0.599 RESID 283 (K): CB 36.040 36.040 34.789 1.251 RESID 284 (G): CA 46.011 46.011 45.280 0.731 RESID 285 (L): N 119.679 119.679 122.385 -2.706 RESID 285 (L): HA 5.718 5.718 5.457 0.261 RESID 285 (L): CA 53.656 53.656 54.054 -0.398 RESID 285 (L): CB 44.813 44.813 42.416 2.397 RESID 286 (F): N 118.836 118.836 121.928 -3.092 RESID 286 (F): HA 4.991 4.991 5.014 -0.023 RESID 286 (F): CA 55.362 55.362 53.763 1.599 RESID 286 (F): CB 38.787 38.787 39.610 -0.823 RESID 287 (P): HA 4.757 4.757 4.319 0.438 RESID 287 (P): CA 61.416 61.416 61.803 -0.387 RESID 287 (P): CB 31.718 31.718 31.873 -0.155 RESID 288 (F): HA 3.384 3.384 4.073 -0.689 RESID 288 (F): CA 59.474 59.474 59.708 -0.234 RESID 288 (F): CB 34.987 34.987 37.077 -2.090 RESID 289 (T): N 107.955 107.955 114.892 -6.937 RESID 289 (T): HA 3.589 3.589 4.126 -0.537 RESID 289 (T): CA 62.243 62.243 64.153 -1.910 RESID 289 (T): CB 69.485 69.485 68.372 1.113 RESID 290 (H): N 119.228 119.228 117.222 2.006 RESID 290 (H): HA 4.196 4.196 4.781 -0.585 RESID 290 (H): CA 57.635 57.635 56.678 0.957 RESID 290 (H): CB 30.329 30.329 31.575 -1.246 RESID 291 (V): N 110.180 110.180 113.027 -2.847 RESID 291 (V): HA 5.432 5.432 4.933 0.499 RESID 291 (V): CA 58.301 58.301 58.892 -0.591 RESID 291 (V): CB 36.124 36.124 34.812 1.312 RESID 292 (K): N 119.426 119.426 121.800 -2.374 RESID 292 (K): HA 4.857 4.857 4.799 0.058 RESID 292 (K): CA 54.647 54.647 53.405 1.242 RESID 292 (K): CB 36.066 36.066 34.781 1.285 RESID 293 (I): N 128.690 128.690 125.471 3.219 RESID 293 (I): HA 4.509 4.509 4.295 0.214 RESID 293 (I): CA 62.563 62.563 60.963 1.600 RESID 293 (I): CB 38.076 38.076 35.628 2.448 RESID 294 (F): N 126.639 126.639 128.007 -1.368 RESID 294 (F): HA 4.898 4.898 4.959 -0.061 RESID 294 (F): CA 56.335 56.335 55.448 0.887 RESID 294 (F): CB 41.872 41.872 41.065 0.807 RESID 295 (D): N 122.972 122.972 119.974 2.998 RESID 295 (D): HA 4.980 4.980 4.699 0.281 RESID 295 (D): CA 51.109 51.109 51.302 -0.193 RESID 295 (D): CB 42.157 42.157 41.096 1.061 RESID 296 (P): HA 4.415 4.415 4.329 0.086 RESID 296 (P): CA 63.547 63.547 64.180 -0.633 RESID 296 (P): CB 32.118 32.118 32.162 -0.044 RESID 297 (Q): N 120.700 120.700 113.375 7.325 RESID 297 (Q): HA 4.274 4.274 4.372 -0.098 RESID 297 (Q): CA 56.427 56.427 55.702 0.725 RESID 297 (Q): CB 29.292 29.292 29.662 -0.370 RESID 298 (N): HA 4.987 4.987 4.787 0.200 RESID 298 (N): CA 50.948 50.948 52.541 -1.593 RESID 299 (P): CA 63.406 63.406 64.434 -1.028 RESID 299 (P): CB 31.421 31.421 32.192 -0.771 RESID 300 (D): N 119.529 119.529 115.784 3.745 RESID 300 (D): CA 54.178 54.178 56.009 -1.831 RESID 300 (D): CB 40.661 40.661 40.054 0.607 RESID 301 (E): N 120.443 120.443 119.940 0.503 RESID 301 (E): CA 56.188 56.188 56.920 -0.732 RESID 301 (E): CB 29.507 29.507 28.779 0.728 N HA C CA CB H RESID 3 (S): ----- -0.011 ----- -0.757 0.073 ----- RESID 4 (A): 1.058 0.136 ----- -0.425 0.974 ----- RESID 5 (R): -8.073 -0.160 ----- -0.089 -0.774 ----- RESID 6 (F): -5.390 0.058 ----- 0.327 -0.780 ----- RESID 7 (D): 1.017 0.011 ----- -0.711 -0.371 ----- RESID 8 (S): ----- -0.572 ----- 1.520 ----- ----- RESID 9 (S): 0.650 -0.208 ----- 1.440 0.699 ----- RESID 10 (D): -1.650 0.173 ----- -1.921 -1.736 ----- RESID 11 (R): -0.968 ----- ----- -0.497 0.084 ----- RESID 12 (S): -1.836 0.421 ----- 0.992 0.078 ----- RESID 13 (A): -1.927 -0.129 ----- -0.152 -0.441 ----- RESID 14 (W): -5.383 0.157 ----- 0.146 1.879 ----- RESID 15 (Y): -1.833 0.533 ----- -1.647 -1.663 ----- RESID 16 (M): 0.958 0.030 ----- 0.404 9.395 ----- RESID 17 (G): -3.684 ----- ----- 0.149 ----- ----- RESID 18 (P): ----- 0.222 ----- 0.484 -1.168 ----- RESID 19 (V): 4.020 -0.322 ----- 2.653 -0.877 ----- RESID 20 (S): 10.124 -0.196 ----- 0.323 1.055 ----- RESID 21 (R): 0.494 ----- ----- 0.104 0.786 ----- RESID 22 (Q): 0.507 -0.043 ----- 0.332 1.474 ----- RESID 23 (E): 0.881 0.055 ----- 0.221 2.321 ----- RESID 24 (A): -0.009 -0.106 ----- 0.050 -0.014 ----- RESID 25 (Q): -2.259 -0.173 ----- 0.678 0.658 ----- RESID 26 (T): 0.477 -0.162 ----- 0.267 0.337 ----- RESID 27 (R): 1.878 -0.262 ----- 1.510 -0.568 ----- RESID 28 (L): -3.826 -0.117 ----- 0.524 1.937 ----- RESID 29 (Q): 1.405 -0.003 ----- -0.964 -0.758 ----- RESID 30 (G): 13.090 ----- ----- 1.343 ----- ----- RESID 31 (Q): -2.368 0.156 ----- -1.954 -0.729 ----- RESID 32 (R): 4.430 -0.084 ----- 0.448 0.492 ----- RESID 33 (H): -0.995 0.011 ----- -0.981 -0.495 ----- RESID 34 (G): -2.502 ----- ----- 1.014 ----- ----- RESID 35 (M): 2.822 -0.094 ----- -0.470 -1.581 ----- RESID 36 (F): 6.407 0.165 ----- 0.600 2.473 ----- RESID 37 (L): -2.334 -0.736 ----- 1.022 -0.880 ----- RESID 38 (V): -1.582 0.405 ----- 0.030 -0.357 ----- RESID 39 (R): -1.329 0.873 ----- -0.530 1.560 ----- RESID 40 (D): 0.073 -0.209 ----- -0.435 -0.673 ----- RESID 41 (S): -6.110 -0.027 ----- -2.225 -0.158 ----- RESID 42 (S): 4.288 -0.063 ----- 1.202 2.549 ----- RESID 43 (T): ----- -0.259 ----- 1.409 -0.159 ----- RESID 44 (C): ----- 0.144 ----- -3.750 10.324 ----- RESID 45 (P): ----- -0.162 ----- -0.287 -0.650 ----- RESID 46 (G): 8.759 ----- ----- 0.275 ----- ----- RESID 47 (D): 0.403 0.733 ----- -2.144 0.131 ----- RESID 48 (Y): -0.132 0.098 ----- 0.646 0.777 ----- RESID 49 (V): -0.476 0.137 ----- -0.665 1.333 ----- RESID 50 (L): -1.875 0.015 ----- -0.507 1.868 ----- RESID 51 (S): 1.838 0.514 ----- 1.580 1.540 ----- RESID 52 (V): -4.572 -0.103 ----- -0.347 2.008 ----- RESID 53 (S): 3.139 0.001 ----- 0.542 -2.154 ----- RESID 54 (E): 11.325 -0.251 ----- 3.070 -0.563 ----- RESID 55 (N): 7.783 0.344 ----- 1.223 0.423 ----- RESID 56 (S): -1.476 0.233 ----- -0.115 -0.093 ----- RESID 57 (R): 2.509 0.775 ----- -0.583 0.948 ----- RESID 58 (V): -0.341 0.495 ----- 0.131 1.744 ----- RESID 59 (S): -3.768 0.206 ----- -1.700 3.776 ----- RESID 60 (H): -5.237 0.190 ----- -0.499 3.715 ----- RESID 61 (Y): 0.463 0.018 ----- 0.122 1.251 ----- RESID 62 (I): 2.108 -0.020 ----- 0.891 0.179 ----- RESID 63 (I): 0.590 0.341 ----- -0.761 -0.824 ----- RESID 64 (N): -3.355 -0.457 ----- 0.269 1.869 ----- RESID 65 (S): 2.289 0.086 ----- -0.096 -0.734 ----- RESID 66 (L): -1.811 -0.060 ----- 0.998 -0.003 ----- RESID 68 (N): ----- -0.185 ----- 0.285 -1.507 ----- RESID 69 (R): -2.016 0.140 ----- -0.042 -0.134 ----- RESID 70 (R): -0.556 -0.428 ----- 1.068 -1.519 ----- RESID 71 (F): -1.866 0.022 ----- 0.561 1.621 ----- RESID 72 (K): -2.772 0.549 ----- -0.218 3.739 ----- RESID 73 (I): -4.584 0.691 ----- -2.241 3.725 ----- RESID 74 (G): 1.584 ----- ----- 0.579 ----- ----- RESID 75 (D): 7.153 -0.238 ----- -0.412 -2.338 ----- RESID 76 (Q): 0.225 ----- ----- -0.422 1.325 ----- RESID 77 (E): -0.648 ----- ----- -1.938 2.939 ----- RESID 78 (F): -6.709 0.065 ----- 0.149 4.360 ----- RESID 79 (D): -0.112 -0.029 ----- 0.697 0.425 ----- RESID 80 (H): -0.815 -0.115 ----- -0.251 0.709 ----- RESID 81 (L): -0.472 -0.215 ----- -0.937 -0.249 ----- RESID 82 (P): ----- -0.205 ----- 1.997 -0.138 ----- RESID 83 (A): 4.835 -0.120 ----- 1.036 0.251 ----- RESID 84 (L): 7.494 -1.076 ----- 1.557 1.732 ----- RESID 85 (L): -0.102 -0.219 ----- -0.033 -0.087 ----- RESID 86 (E): 0.545 -0.588 ----- 1.813 -0.290 ----- RESID 87 (F): 1.790 -0.213 ----- 2.432 -1.236 ----- RESID 88 (Y): -0.559 0.712 ----- 3.193 -0.868 ----- RESID 89 (K): -1.302 0.220 ----- 2.132 3.357 ----- RESID 90 (I): 1.613 0.116 ----- -1.240 1.470 ----- RESID 91 (H): -2.013 0.097 ----- -2.680 -0.834 ----- RESID 92 (Y): 4.671 -0.068 ----- -0.328 3.295 ----- RESID 93 (L): -0.184 0.227 ----- -0.922 -3.316 ----- RESID 94 (D): 3.264 0.030 ----- 1.935 -0.817 ----- RESID 95 (T): -7.844 -0.164 ----- -1.512 -0.593 ----- RESID 96 (T): -2.453 0.304 ----- -0.974 0.496 ----- RESID 97 (T): -0.675 ----- ----- 1.152 -0.044 ----- RESID 98 (L): -5.299 -0.072 ----- 0.434 0.915 ----- RESID 99 (I): -0.537 0.371 ----- -1.739 1.120 ----- RESID 100 (E): 0.735 ----- ----- -0.595 0.651 ----- RESID 101 (P): ----- 1.140 ----- -8.609 -0.443 ----- RESID 102 (A): 2.542 0.137 ----- 0.107 -0.216 ----- RESID 103 (P): ----- -0.165 ----- -0.684 -0.259 ----- RESID 104 (R): ----- -0.364 ----- 0.405 ----- ----- RESID 106 (P): ----- ----- ----- -5.106 0.323 ----- RESID 107 (S): -0.556 ----- ----- 4.429 0.008 ----- RESID 109 (P): ----- ----- ----- -1.955 -1.033 ----- RESID 110 (M): 8.675 ----- ----- -2.174 0.943 ----- RESID 111 (G): 5.201 ----- ----- -0.425 ----- ----- RESID 112 (S): 0.010 ----- ----- -4.222 -0.783 ----- RESID 114 (S): -2.520 ----- ----- 0.125 0.054 ----- RESID 115 (A): 2.554 ----- ----- 1.463 -2.899 ----- RESID 120 (T): 3.168 ----- ----- -1.400 0.537 ----- RESID 121 (A): 1.809 ----- ----- 0.830 -0.571 ----- RESID 123 (D): -1.509 ----- ----- -2.301 -1.476 ----- RESID 124 (N): 2.474 ----- ----- -2.357 0.919 ----- RESID 125 (L): -1.769 ----- ----- 0.232 0.957 ----- RESID 126 (E): 1.754 ----- ----- -1.777 -1.634 ----- RESID 127 (Y): 1.604 ----- ----- -0.840 2.113 ----- RESID 128 (V): -11.315 ----- ----- -2.680 0.159 ----- RESID 129 (R): -2.480 ----- ----- -0.611 -0.620 ----- RESID 130 (T): 3.870 ----- ----- 0.407 -2.101 ----- RESID 131 (L): -0.632 ----- ----- -1.702 1.055 ----- RESID 132 (Y): -6.221 ----- ----- -6.121 3.481 ----- RESID 133 (D): -1.252 ----- ----- -1.056 1.324 ----- RESID 134 (F): -3.132 ----- ----- -2.727 -1.389 ----- RESID 137 (N): 2.182 ----- ----- -9.515 ----- ----- RESID 138 (D): 3.829 ----- ----- -2.598 ----- ----- RESID 139 (A): 0.109 ----- ----- 0.093 -0.029 ----- RESID 140 (E): -0.017 ----- ----- 0.321 -3.769 ----- RESID 141 (D): 0.210 ----- ----- 0.853 -2.386 ----- RESID 142 (L): 2.076 ----- ----- -1.757 -1.622 ----- RESID 144 (F): -6.672 ----- ----- 0.492 -0.523 ----- RESID 145 (K): 2.581 ----- ----- -0.918 -1.955 ----- RESID 146 (K): 1.955 ----- ----- 1.572 2.133 ----- RESID 148 (E): 1.748 ----- ----- 3.026 -0.384 ----- RESID 149 (I): -3.377 ----- ----- -0.628 -1.488 ----- RESID 150 (L): 2.023 ----- ----- -1.001 -1.387 ----- RESID 152 (I): -3.054 ----- ----- -2.203 -1.625 ----- RESID 154 (E): -1.388 ----- ----- 0.086 -0.338 ----- RESID 155 (K): -4.319 ----- ----- 0.388 0.442 ----- RESID 157 (E): ----- ----- ----- -1.756 2.125 ----- RESID 158 (E): -0.991 ----- ----- 1.560 -0.433 ----- RESID 159 (Q): -6.852 ----- ----- -1.302 -1.324 ----- RESID 160 (W): 1.343 ----- ----- -0.633 -0.642 ----- RESID 161 (W): -0.891 ----- ----- -2.523 0.462 ----- RESID 162 (S): -3.916 ----- ----- -1.285 0.550 ----- RESID 163 (A): 2.646 ----- ----- -0.344 2.604 ----- RESID 164 (R): -1.848 ----- ----- -1.064 2.097 ----- RESID 165 (N): 2.825 ----- ----- -2.609 -0.842 ----- RESID 166 (K): -1.566 ----- ----- -0.272 -1.601 ----- RESID 167 (D): 2.751 ----- ----- -1.455 0.240 ----- RESID 168 (G): 1.439 ----- ----- 0.020 ----- ----- RESID 169 (R): 2.406 ----- ----- 1.089 -2.149 ----- RESID 171 (G): -0.539 ----- ----- 0.546 ----- ----- RESID 172 (M): -3.441 ----- ----- -1.469 -1.973 ----- RESID 173 (I): -6.488 ----- ----- -1.223 0.574 ----- RESID 174 (P): ----- ----- ----- 4.612 -1.884 ----- RESID 175 (V): 7.310 ----- ----- -5.866 ----- ----- RESID 177 (Y): -1.200 ----- ----- -0.679 -1.564 ----- RESID 178 (V): -3.027 ----- ----- -0.694 -0.130 ----- RESID 179 (E): -0.118 ----- ----- -1.338 2.995 ----- RESID 180 (K): 3.442 ----- ----- 1.167 -0.664 ----- RESID 181 (L): 0.605 ----- ----- -2.163 -0.796 ----- RESID 182 (V): 7.475 ----- ----- -4.231 0.970 ----- RESID 183 (R): 8.359 ----- ----- 1.926 -1.293 ----- RESID 185 (S): 1.493 ----- ----- 1.664 4.661 ----- RESID 190 (H): ----- ----- ----- -4.373 5.755 ----- RESID 191 (G): 3.222 ----- ----- 0.450 ----- ----- RESID 192 (N): 2.387 -0.707 ----- 5.079 ----- ----- RESID 193 (R): 2.399 ----- ----- ----- ----- ----- RESID 197 (S): ----- 0.536 ----- -0.132 -0.195 ----- RESID 198 (Y): -0.175 -0.038 ----- 0.735 -0.126 ----- RESID 199 (G): -2.933 ----- ----- -0.108 ----- ----- RESID 200 (I): 1.471 ----- ----- -3.145 0.299 ----- RESID 201 (P): ----- ----- ----- -8.577 -2.795 ----- RESID 202 (E): -1.449 ----- ----- 9.379 2.132 ----- RESID 203 (P): ----- ----- ----- 0.355 1.254 ----- RESID 204 (A): -1.337 0.087 ----- -0.244 0.097 ----- RESID 205 (H): -4.110 ----- ----- ----- ----- ----- RESID 209 (Q): -0.752 ----- ----- 6.670 2.156 ----- RESID 210 (P): ----- -0.231 ----- -1.058 ----- ----- RESID 211 (Q): 3.747 -0.062 ----- -1.892 0.077 ----- RESID 212 (T): ----- ----- ----- ----- 1.825 ----- RESID 213 (T): -8.235 ----- ----- -3.567 0.773 ----- RESID 214 (T): 2.684 ----- ----- -0.839 -1.916 ----- RESID 215 (P): ----- -0.231 ----- 1.019 -0.496 ----- RESID 216 (L): 0.955 ----- ----- -1.219 -0.571 ----- RESID 217 (P): ----- 0.044 ----- -0.505 -0.319 ----- RESID 218 (A): 3.589 0.390 ----- -1.830 1.557 ----- RESID 219 (V): -2.221 0.144 ----- -0.914 0.368 ----- RESID 220 (S): 6.863 0.248 ----- -1.145 1.301 ----- RESID 221 (G): 5.456 ----- ----- 0.609 ----- ----- RESID 222 (S): -1.941 0.020 ----- 0.042 0.798 ----- RESID 223 (P): ----- -0.127 ----- 1.190 1.962 ----- RESID 224 (G): -0.687 ----- ----- 0.555 ----- ----- RESID 225 (A): 0.601 ----- ----- -0.267 -1.309 ----- RESID 226 (A): -1.351 0.125 ----- -0.646 -0.265 ----- RESID 227 (I): 0.040 -0.081 ----- 0.467 0.378 ----- RESID 228 (T): -6.072 -0.077 ----- -4.477 1.083 ----- RESID 229 (P): ----- 0.010 ----- -0.241 0.400 ----- RESID 230 (L): -4.463 -0.243 ----- 0.902 -1.606 ----- RESID 231 (P): ----- -0.251 ----- 0.147 -0.287 ----- RESID 232 (S): -1.409 -0.091 ----- 0.315 0.792 ----- RESID 233 (T): -3.308 -0.071 ----- 0.130 0.012 ----- RESID 234 (Q): 1.262 0.203 ----- 0.101 1.847 ----- RESID 235 (N): -3.158 -0.013 ----- -0.929 0.751 ----- RESID 236 (G): -3.413 ----- ----- -1.078 ----- ----- RESID 237 (P): ----- 0.091 ----- 0.120 0.075 ----- RESID 238 (V): 2.379 -0.063 ----- -0.714 1.031 ----- RESID 239 (F): -1.541 0.192 ----- 0.600 1.124 ----- RESID 240 (A): -5.375 -0.316 ----- -0.529 1.085 ----- RESID 241 (K): -3.944 0.245 ----- -0.769 0.413 ----- RESID 242 (A): -3.993 0.049 ----- 0.831 -0.151 ----- RESID 243 (I): -1.295 0.069 ----- -0.499 0.656 ----- RESID 244 (Q): 0.251 -0.201 ----- 0.124 0.754 ----- RESID 245 (K): 1.304 -0.210 ----- -0.573 1.089 ----- RESID 246 (R): 4.301 -0.002 ----- 1.226 2.041 ----- RESID 247 (V): ----- -0.203 ----- 1.294 ----- ----- RESID 248 (P): ----- -0.124 ----- -0.974 0.564 ----- RESID 249 (C): ----- -0.117 ----- -1.680 4.590 ----- RESID 250 (A): ----- -0.283 ----- 0.668 -0.263 ----- RESID 251 (Y): -2.962 -0.443 ----- 2.825 -0.233 ----- RESID 252 (D): 0.047 0.238 ----- -1.529 -1.358 ----- RESID 253 (K): -2.748 -0.129 ----- 2.073 0.156 ----- RESID 254 (T): -2.971 0.676 ----- -1.292 3.007 ----- RESID 255 (A): 1.495 -0.389 ----- 1.601 -0.382 ----- RESID 256 (L): 0.509 -0.208 ----- 0.459 0.903 ----- RESID 257 (A): 0.600 -0.330 ----- -0.206 0.102 ----- RESID 258 (L): -5.723 0.141 ----- -0.375 0.901 ----- RESID 259 (E): 4.188 -0.305 ----- -1.022 -2.827 ----- RESID 260 (V): 0.516 -1.372 ----- 2.379 -0.112 ----- RESID 261 (G): -1.664 ----- ----- 0.084 ----- ----- RESID 262 (D): 0.135 -0.547 ----- 2.204 -0.716 ----- RESID 263 (I): -1.546 0.386 ----- 0.494 -0.480 ----- RESID 264 (V): -0.411 0.293 ----- -1.558 2.504 ----- RESID 265 (K): -0.830 -0.358 ----- 0.560 0.507 ----- RESID 266 (V): 2.848 -0.015 ----- 2.512 -2.389 ----- RESID 267 (T): -2.263 -0.168 ----- -0.023 -1.063 ----- RESID 268 (R): -2.680 -0.363 ----- 2.045 1.610 ----- RESID 269 (M): -0.747 -1.094 ----- -0.779 -0.472 ----- RESID 270 (N): -4.659 -0.222 ----- 0.810 1.012 ----- RESID 271 (I): -0.493 0.187 ----- -0.844 0.803 ----- RESID 272 (N): ----- -0.076 ----- -0.483 -0.955 ----- RESID 273 (G): -1.914 ----- ----- 0.566 ----- ----- RESID 274 (Q): -1.733 0.451 ----- -1.440 0.008 ----- RESID 275 (W): 0.580 0.217 ----- 0.183 1.915 ----- RESID 276 (E): -0.980 0.134 ----- -1.677 2.759 ----- RESID 277 (G): -0.416 ----- ----- 2.875 ----- ----- RESID 278 (E): -2.014 0.256 ----- 0.120 1.146 ----- RESID 279 (V): 0.636 0.087 ----- 0.170 1.766 ----- RESID 280 (N): 2.461 -0.053 ----- 0.091 0.525 ----- RESID 281 (G): 0.064 ----- ----- 0.629 ----- ----- RESID 282 (R): 2.143 0.009 ----- 0.684 -0.207 ----- RESID 283 (K): -3.591 0.150 ----- -0.599 1.251 ----- RESID 284 (G): ----- ----- ----- 0.731 ----- ----- RESID 285 (L): -2.706 0.261 ----- -0.398 2.397 ----- RESID 286 (F): -3.092 -0.023 ----- 1.599 -0.823 ----- RESID 287 (P): ----- 0.438 ----- -0.387 -0.155 ----- RESID 288 (F): ----- -0.689 ----- -0.234 -2.090 ----- RESID 289 (T): -6.937 -0.537 ----- -1.910 1.113 ----- RESID 290 (H): 2.006 -0.585 ----- 0.957 -1.246 ----- RESID 291 (V): -2.847 0.499 ----- -0.591 1.312 ----- RESID 292 (K): -2.374 0.058 ----- 1.242 1.285 ----- RESID 293 (I): 3.219 0.214 ----- 1.600 2.448 ----- RESID 294 (F): -1.368 -0.061 ----- 0.887 0.807 ----- RESID 295 (D): 2.998 0.281 ----- -0.193 1.061 ----- RESID 296 (P): ----- 0.086 ----- -0.633 -0.044 ----- RESID 297 (Q): 7.325 -0.098 ----- 0.725 -0.370 ----- RESID 298 (N): ----- 0.200 ----- -1.593 ----- ----- RESID 299 (P): ----- ----- ----- -1.028 -0.771 ----- RESID 300 (D): 3.745 ----- ----- -1.831 0.607 ----- RESID 301 (E): 0.503 ----- ----- -0.732 0.728 ----- DATA CS_STAT_INFO N RMS: 3.571 ppm Count: 232 Average Difference: 0.092 +/- 3.577 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 182 Average Difference: -0.000 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.951 ppm Count: 268 Average Difference: 0.225 +/- 1.941 ppm DATA CS_STAT_INFO CB RMS: 1.779 ppm Count: 242 Average Difference: -0.383 +/- 1.741 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.521 4.521 4.830 -0.309 RESID 2 (S): CA 58.326 58.326 57.530 0.796 RESID 2 (S): CB 64.062 64.062 63.974 0.088 RESID 3 (S): HA 4.465 4.465 4.341 0.124 RESID 3 (S): CA 58.374 58.374 58.285 0.089 RESID 3 (S): CB 63.920 63.920 63.636 0.284 RESID 4 (A): N 124.841 124.841 123.025 1.816 RESID 4 (A): HA 4.547 4.547 4.525 0.022 RESID 4 (A): CA 52.737 52.737 53.163 -0.426 RESID 4 (A): CB 19.741 19.741 17.273 2.468 RESID 5 (R): N 120.288 120.288 122.040 -1.752 RESID 5 (R): HA 4.524 4.524 4.479 0.045 RESID 5 (R): CA 56.082 56.082 55.587 0.495 RESID 5 (R): CB 30.695 30.695 30.459 0.236 RESID 6 (F): N 115.382 115.382 118.131 -2.749 RESID 6 (F): HA 4.786 4.786 4.731 0.055 RESID 6 (F): CA 56.640 56.640 56.154 0.486 RESID 6 (F): CB 39.544 39.544 40.073 -0.529 RESID 7 (D): N 121.822 121.822 121.447 0.375 RESID 7 (D): HA 4.846 4.846 4.624 0.222 RESID 7 (D): CA 52.327 52.327 54.189 -1.862 RESID 7 (D): CB 41.298 41.298 41.856 -0.558 RESID 8 (S): HA 3.950 3.950 4.602 -0.652 RESID 8 (S): CA 61.937 61.937 58.652 3.285 RESID 9 (S): N 114.614 114.614 116.317 -1.703 RESID 9 (S): HA 4.529 4.529 4.802 -0.273 RESID 9 (S): CA 59.851 59.851 58.816 1.034 RESID 9 (S): CB 64.246 64.246 64.791 -0.545 RESID 10 (D): N 121.795 121.795 123.248 -1.453 RESID 10 (D): HA 4.730 4.730 4.607 0.123 RESID 10 (D): CA 52.432 52.432 54.666 -2.234 RESID 10 (D): CB 39.607 39.607 41.694 -2.087 RESID 11 (R): N 125.283 125.283 126.186 -0.903 RESID 11 (R): CA 57.384 57.384 57.699 -0.315 RESID 11 (R): CB 29.555 29.555 29.328 0.227 RESID 12 (S): N 112.165 112.165 112.753 -0.588 RESID 12 (S): HA 4.695 4.695 4.251 0.444 RESID 12 (S): CA 60.785 60.785 59.215 1.570 RESID 12 (S): CB 62.889 62.889 62.746 0.143 RESID 13 (A): N 122.212 122.212 122.308 -0.096 RESID 13 (A): HA 4.216 4.216 4.542 -0.326 RESID 13 (A): CA 53.562 53.562 53.560 0.002 RESID 13 (A): CB 19.424 19.424 19.925 -0.501 RESID 14 (W): N 107.511 107.511 112.963 -5.452 RESID 14 (W): HA 4.785 4.785 4.700 0.085 RESID 14 (W): CA 55.212 55.212 55.688 -0.476 RESID 14 (W): CB 32.776 32.776 31.297 1.479 RESID 15 (Y): N 122.295 122.295 123.889 -1.594 RESID 15 (Y): HA 5.436 5.436 4.754 0.682 RESID 15 (Y): CA 56.609 56.609 58.637 -2.028 RESID 15 (Y): CB 36.940 36.940 38.225 -1.286 RESID 16 (M): N 125.885 125.885 127.229 -1.344 RESID 16 (M): HA 4.462 4.462 4.397 0.065 RESID 16 (M): CA 53.449 53.449 52.921 0.528 RESID 16 (M): CB 41.114 41.114 33.790 7.324 RESID 17 (G): N 105.263 105.263 107.529 -2.266 RESID 17 (G): CA 45.803 45.803 45.175 0.628 RESID 18 (P): HA 4.675 4.675 4.497 0.178 RESID 18 (P): CA 63.647 63.647 63.403 0.244 RESID 18 (P): CB 29.276 29.276 31.240 -1.964 RESID 19 (V): N 125.399 125.399 124.507 0.892 RESID 19 (V): HA 4.011 4.011 4.200 -0.189 RESID 19 (V): CA 62.355 62.355 61.292 1.063 RESID 19 (V): CB 33.468 33.468 33.751 -0.283 RESID 20 (S): N 123.696 123.696 110.763 12.933 RESID 20 (S): HA 4.453 4.453 4.257 0.196 RESID 20 (S): CA 57.631 57.631 58.747 -1.116 RESID 20 (S): CB 65.951 65.951 63.319 2.632 RESID 21 (R): N 122.653 122.653 122.473 0.180 RESID 21 (R): CA 60.111 60.111 59.449 0.662 RESID 21 (R): CB 30.334 30.334 29.784 0.550 RESID 22 (Q): N 116.833 116.833 118.604 -1.771 RESID 22 (Q): HA 4.008 4.008 4.162 -0.154 RESID 22 (Q): CA 59.095 59.095 58.517 0.578 RESID 22 (Q): CB 29.249 29.249 27.392 1.857 RESID 23 (E): N 122.053 122.053 121.255 0.798 RESID 23 (E): HA 4.037 4.037 4.216 -0.179 RESID 23 (E): CA 59.081 59.081 58.047 1.034 RESID 23 (E): CB 31.896 31.896 29.549 2.347 RESID 24 (A): N 121.674 121.674 122.624 -0.950 RESID 24 (A): HA 3.762 3.762 3.904 -0.142 RESID 24 (A): CA 55.480 55.480 55.499 -0.019 RESID 24 (A): CB 18.163 18.163 18.595 -0.432 RESID 25 (Q): N 116.182 116.182 115.713 0.469 RESID 25 (Q): HA 3.950 3.950 4.142 -0.192 RESID 25 (Q): CA 59.651 59.651 58.155 1.496 RESID 25 (Q): CB 29.308 29.308 28.892 0.416 RESID 26 (T): N 115.450 115.450 114.031 1.419 RESID 26 (T): HA 3.920 3.920 4.182 -0.262 RESID 26 (T): CA 66.335 66.335 64.396 1.939 RESID 26 (T): CB 68.876 68.876 69.016 -0.140 RESID 27 (R): N 119.096 119.096 119.093 0.003 RESID 27 (R): HA 4.047 4.047 4.387 -0.340 RESID 27 (R): CA 58.528 58.528 57.922 0.606 RESID 27 (R): CB 30.184 30.184 31.038 -0.854 RESID 28 (L): N 114.483 114.483 118.336 -3.853 RESID 28 (L): HA 4.325 4.325 4.425 -0.100 RESID 28 (L): CA 55.143 55.143 53.724 1.419 RESID 28 (L): CB 44.902 44.902 42.176 2.726 RESID 29 (Q): N 121.312 121.312 120.478 0.834 RESID 29 (Q): HA 3.856 3.856 4.074 -0.217 RESID 29 (Q): CA 57.691 57.691 56.325 1.366 RESID 29 (Q): CB 27.293 27.293 27.759 -0.466 RESID 30 (G): N 116.629 116.629 115.512 1.117 RESID 30 (G): CA 45.491 45.491 45.424 0.067 RESID 31 (Q): N 117.931 117.931 119.953 -2.022 RESID 31 (Q): HA 4.329 4.329 3.843 0.486 RESID 31 (Q): CA 53.910 53.910 57.180 -3.270 RESID 31 (Q): CB 29.574 29.574 28.691 0.883 RESID 32 (R): N 124.158 124.158 121.189 2.969 RESID 32 (R): HA 3.940 3.940 4.362 -0.422 RESID 32 (R): CA 56.770 56.770 55.682 1.088 RESID 32 (R): CB 30.074 30.074 29.811 0.263 RESID 33 (H): N 122.068 122.068 123.991 -1.923 RESID 33 (H): HA 4.627 4.627 4.128 0.499 RESID 33 (H): CA 55.858 55.858 57.597 -1.739 RESID 33 (H): CB 28.648 28.648 29.323 -0.674 RESID 34 (G): N 109.357 109.357 111.700 -2.343 RESID 34 (G): CA 45.967 45.967 44.886 1.081 RESID 35 (M): N 125.156 125.156 121.321 3.835 RESID 35 (M): HA 5.750 5.750 5.777 -0.027 RESID 35 (M): CA 55.762 55.762 54.042 1.720 RESID 35 (M): CB 32.706 32.706 35.668 -2.962 RESID 36 (F): N 123.311 123.311 119.373 3.938 RESID 36 (F): HA 5.985 5.985 5.733 0.252 RESID 36 (F): CA 55.755 55.755 55.366 0.389 RESID 36 (F): CB 45.197 45.197 42.718 2.479 RESID 37 (L): N 114.733 114.733 115.932 -1.199 RESID 37 (L): HA 4.489 4.489 4.875 -0.386 RESID 37 (L): CA 55.382 55.382 54.735 0.647 RESID 37 (L): CB 44.791 44.791 45.336 -0.545 RESID 38 (V): N 121.122 121.122 122.433 -1.311 RESID 38 (V): HA 5.504 5.504 4.456 1.048 RESID 38 (V): CA 61.316 61.316 62.004 -0.688 RESID 38 (V): CB 33.302 33.302 32.247 1.055 RESID 39 (R): N 123.982 123.982 127.473 -3.491 RESID 39 (R): HA 5.444 5.444 4.776 0.668 RESID 39 (R): CA 52.558 52.558 53.118 -0.560 RESID 39 (R): CB 34.980 34.980 32.668 2.312 RESID 40 (D): N 122.330 122.330 118.609 3.721 RESID 40 (D): HA 4.785 4.785 5.082 -0.297 RESID 40 (D): CA 55.334 55.334 53.805 1.529 RESID 40 (D): CB 40.650 40.650 43.041 -2.390 RESID 41 (S): N 114.352 114.352 122.784 -8.432 RESID 41 (S): HA 4.506 4.506 4.268 0.238 RESID 41 (S): CA 57.525 57.525 61.061 -3.536 RESID 41 (S): CB 63.706 63.706 63.562 0.144 RESID 42 (S): N 126.932 126.932 114.220 12.712 RESID 42 (S): HA 4.410 4.410 4.267 0.143 RESID 42 (S): CA 60.362 60.362 59.694 0.668 RESID 42 (S): CB 63.707 63.707 62.216 1.491 RESID 43 (T): HA 4.097 4.097 4.495 -0.398 RESID 43 (T): CA 64.722 64.722 62.501 2.221 RESID 43 (T): CB 69.439 69.439 70.946 -1.507 RESID 44 (C): HA 5.100 5.100 4.969 0.131 RESID 44 (C): CA 51.779 51.779 56.134 -4.355 RESID 44 (C): CB 41.314 41.314 30.942 10.372 RESID 45 (P): HA 4.278 4.278 4.505 -0.227 RESID 45 (P): CA 64.151 64.151 63.806 0.345 RESID 45 (P): CB 31.596 31.596 30.441 1.155 RESID 46 (G): N 114.458 114.458 110.482 3.976 RESID 46 (G): CA 45.225 45.225 45.731 -0.506 RESID 47 (D): N 121.015 121.015 120.076 0.939 RESID 47 (D): HA 5.235 5.235 5.453 -0.218 RESID 47 (D): CA 53.591 53.591 52.109 1.482 RESID 47 (D): CB 41.707 41.707 43.986 -2.280 RESID 48 (Y): N 118.644 118.644 117.545 1.099 RESID 48 (Y): HA 5.431 5.431 5.239 0.192 RESID 48 (Y): CA 56.891 56.891 55.462 1.429 RESID 48 (Y): CB 43.274 43.274 42.612 0.662 RESID 49 (V): N 118.255 118.255 120.249 -1.994 RESID 49 (V): HA 4.800 4.800 4.571 0.229 RESID 49 (V): CA 61.439 61.439 61.750 -0.311 RESID 49 (V): CB 35.388 35.388 33.245 2.143 RESID 50 (L): N 129.274 129.274 131.375 -2.101 RESID 50 (L): HA 5.033 5.033 5.169 -0.136 RESID 50 (L): CA 53.352 53.352 53.780 -0.428 RESID 50 (L): CB 44.062 44.062 42.174 1.888 RESID 51 (S): N 126.789 126.789 124.636 2.153 RESID 51 (S): HA 5.731 5.731 5.060 0.671 RESID 51 (S): CA 58.834 58.834 57.363 1.471 RESID 51 (S): CB 64.977 64.977 63.729 1.248 RESID 52 (V): N 121.777 121.777 127.439 -5.662 RESID 52 (V): HA 5.066 5.066 4.775 0.291 RESID 52 (V): CA 59.535 59.535 60.999 -1.464 RESID 52 (V): CB 36.834 36.834 34.514 2.320 RESID 53 (S): N 120.543 120.543 120.851 -0.308 RESID 53 (S): HA 4.811 4.811 4.875 -0.064 RESID 53 (S): CA 57.496 57.496 56.757 0.739 RESID 53 (S): CB 62.623 62.623 64.615 -1.992 RESID 54 (E): N 132.514 132.514 122.700 9.814 RESID 54 (E): HA 4.250 4.250 4.589 -0.339 RESID 54 (E): CA 56.999 56.999 54.456 2.543 RESID 54 (E): CB 32.556 32.556 34.646 -2.090 RESID 55 (N): N 126.517 126.517 118.585 7.932 RESID 55 (N): HA 4.220 4.220 3.495 0.725 RESID 55 (N): CA 54.770 54.770 53.437 1.333 RESID 55 (N): CB 37.314 37.314 37.332 -0.018 RESID 56 (S): N 111.183 111.183 114.213 -3.030 RESID 56 (S): HA 4.334 4.334 4.111 0.223 RESID 56 (S): CA 59.966 59.966 59.589 0.377 RESID 56 (S): CB 62.242 62.242 61.048 1.194 RESID 57 (R): N 121.764 121.764 117.287 4.477 RESID 57 (R): HA 5.167 5.167 4.516 0.651 RESID 57 (R): CA 54.550 54.550 54.924 -0.374 RESID 57 (R): CB 31.886 31.886 31.257 0.629 RESID 58 (V): N 121.800 121.800 121.752 0.048 RESID 58 (V): HA 4.768 4.768 4.338 0.430 RESID 58 (V): CA 61.818 61.818 62.254 -0.436 RESID 58 (V): CB 34.135 34.135 31.002 3.133 RESID 59 (S): N 124.047 124.047 123.342 0.705 RESID 59 (S): HA 4.462 4.462 4.319 0.143 RESID 59 (S): CA 56.629 56.629 57.651 -1.022 RESID 59 (S): CB 66.218 66.218 63.483 2.735 RESID 60 (H): N 121.224 121.224 126.087 -4.863 RESID 60 (H): HA 4.885 4.885 4.599 0.286 RESID 60 (H): CA 54.900 54.900 55.094 -0.194 RESID 60 (H): CB 32.331 32.331 29.202 3.129 RESID 61 (Y): N 124.554 124.554 125.035 -0.481 RESID 61 (Y): HA 4.655 4.655 4.790 -0.135 RESID 61 (Y): CA 57.409 57.409 56.665 0.744 RESID 61 (Y): CB 39.785 39.785 38.645 1.140 RESID 62 (I): N 126.012 126.012 124.145 1.867 RESID 62 (I): HA 4.298 4.298 4.756 -0.458 RESID 62 (I): CA 61.908 61.908 61.727 0.181 RESID 62 (I): CB 38.321 38.321 39.318 -0.997 RESID 63 (I): N 128.058 128.058 127.201 0.857 RESID 63 (I): HA 4.788 4.788 4.872 -0.084 RESID 63 (I): CA 59.629 59.629 60.047 -0.418 RESID 63 (I): CB 39.747 39.747 40.255 -0.508 RESID 64 (N): N 123.459 123.459 127.027 -3.568 RESID 64 (N): HA 4.857 4.857 4.917 -0.060 RESID 64 (N): CA 53.736 53.736 53.622 0.114 RESID 64 (N): CB 41.531 41.531 40.008 1.523 RESID 65 (S): N 121.157 121.157 118.553 2.604 RESID 65 (S): HA 4.548 4.548 4.079 0.469 RESID 65 (S): CA 58.306 58.306 57.942 0.364 RESID 65 (S): CB 62.878 62.878 63.053 -0.175 RESID 66 (L): N 127.550 127.550 127.318 0.232 RESID 66 (L): HA 4.605 4.605 4.546 0.059 RESID 66 (L): CA 52.888 52.888 52.255 0.633 RESID 66 (L): CB 41.799 41.799 41.375 0.424 RESID 68 (N): HA 4.386 4.386 4.631 -0.245 RESID 68 (N): CA 53.365 53.365 53.164 0.201 RESID 68 (N): CB 36.778 36.778 37.364 -0.586 RESID 69 (R): N 111.626 111.626 114.355 -2.729 RESID 69 (R): HA 3.876 3.876 3.823 0.053 RESID 69 (R): CA 57.393 57.393 57.082 0.311 RESID 69 (R): CB 26.665 26.665 27.385 -0.720 RESID 70 (R): N 115.924 115.924 115.630 0.294 RESID 70 (R): HA 4.556 4.556 5.288 -0.732 RESID 70 (R): CA 55.509 55.509 53.708 1.801 RESID 70 (R): CB 31.771 31.771 33.344 -1.573 RESID 71 (F): N 116.464 116.464 118.059 -1.595 RESID 71 (F): HA 5.322 5.322 5.473 -0.151 RESID 71 (F): CA 57.528 57.528 56.973 0.555 RESID 71 (F): CB 44.115 44.115 42.707 1.408 RESID 72 (K): N 123.628 123.628 126.597 -2.969 RESID 72 (K): HA 5.483 5.483 5.018 0.465 RESID 72 (K): CA 54.855 54.855 55.380 -0.525 RESID 72 (K): CB 37.710 37.710 34.500 3.210 RESID 73 (I): N 125.100 125.100 129.507 -4.407 RESID 73 (I): HA 4.955 4.955 4.823 0.132 RESID 73 (I): CA 58.935 58.935 59.899 -0.964 RESID 73 (I): CB 40.965 40.965 38.466 2.499 RESID 74 (G): N 117.261 117.261 117.876 -0.615 RESID 74 (G): CA 47.401 47.401 45.252 2.149 RESID 75 (D): N 125.377 125.377 120.778 4.599 RESID 75 (D): HA 4.713 4.713 4.181 0.532 RESID 75 (D): CA 53.815 53.815 56.950 -3.135 RESID 75 (D): CB 41.288 41.288 40.435 0.853 RESID 76 (Q): N 120.368 120.368 120.840 -0.472 RESID 76 (Q): CA 54.254 54.254 55.786 -1.532 RESID 76 (Q): CB 31.248 31.248 29.702 1.546 RESID 77 (E): N 120.435 120.435 124.169 -3.734 RESID 77 (E): CA 54.203 54.203 54.775 -0.572 RESID 77 (E): CB 33.141 33.141 31.320 1.821 RESID 78 (F): N 118.302 118.302 125.400 -7.098 RESID 78 (F): HA 4.652 4.652 4.741 -0.089 RESID 78 (F): CA 57.160 57.160 56.413 0.747 RESID 78 (F): CB 45.405 45.405 41.300 4.105 RESID 79 (D): N 119.738 119.738 118.798 0.940 RESID 79 (D): HA 4.462 4.462 4.501 -0.039 RESID 79 (D): CA 56.629 56.629 56.196 0.434 RESID 79 (D): CB 41.697 41.697 41.032 0.665 RESID 80 (H): N 108.093 108.093 110.689 -2.596 RESID 80 (H): HA 5.022 5.022 5.119 -0.097 RESID 80 (H): CA 54.223 54.223 55.102 -0.879 RESID 80 (H): CB 32.205 32.205 31.089 1.116 RESID 81 (L): N 120.710 120.710 121.261 -0.551 RESID 81 (L): HA 3.804 3.804 3.982 -0.178 RESID 81 (L): CA 58.709 58.709 59.949 -1.240 RESID 81 (L): CB 39.646 39.646 39.806 -0.160 RESID 82 (P): HA 4.020 4.020 4.118 -0.098 RESID 82 (P): CA 67.025 67.025 65.229 1.796 RESID 82 (P): CB 30.962 30.962 30.931 0.031 RESID 83 (A): N 124.281 124.281 118.837 5.444 RESID 83 (A): HA 4.019 4.019 4.627 -0.608 RESID 83 (A): CA 54.985 54.985 53.599 1.386 RESID 83 (A): CB 18.536 18.536 19.028 -0.492 RESID 84 (L): N 123.070 123.070 117.332 5.738 RESID 84 (L): HA 1.917 1.917 2.906 -0.989 RESID 84 (L): CA 58.261 58.261 56.954 1.307 RESID 84 (L): CB 42.544 42.544 40.710 1.834 RESID 85 (L): N 117.940 117.940 119.437 -1.497 RESID 85 (L): HA 3.463 3.463 3.835 -0.372 RESID 85 (L): CA 57.522 57.522 57.947 -0.425 RESID 85 (L): CB 41.242 41.242 41.235 0.007 RESID 86 (E): N 115.782 115.782 117.876 -2.094 RESID 86 (E): HA 3.540 3.540 3.992 -0.452 RESID 86 (E): CA 58.943 58.943 58.622 0.321 RESID 86 (E): CB 29.561 29.561 29.075 0.486 RESID 87 (F): N 120.966 120.966 122.554 -1.588 RESID 87 (F): HA 4.122 4.122 4.209 -0.087 RESID 87 (F): CA 62.090 62.090 60.530 1.560 RESID 87 (F): CB 39.310 39.310 39.332 -0.022 RESID 88 (Y): N 116.579 116.579 118.698 -2.119 RESID 88 (Y): HA 4.933 4.933 4.071 0.862 RESID 88 (Y): CA 61.333 61.333 59.235 2.098 RESID 88 (Y): CB 36.539 36.539 37.565 -1.026 RESID 89 (K): N 117.844 117.844 119.780 -1.936 RESID 89 (K): HA 4.466 4.466 4.027 0.439 RESID 89 (K): CA 59.486 59.486 59.165 0.321 RESID 89 (K): CB 34.523 34.523 32.227 2.296 RESID 90 (I): N 110.972 110.972 110.371 0.601 RESID 90 (I): HA 4.181 4.181 4.299 -0.118 RESID 90 (I): CA 60.516 60.516 59.871 0.645 RESID 90 (I): CB 39.979 39.979 37.835 2.144 RESID 91 (H): N 118.555 118.555 120.585 -2.030 RESID 91 (H): HA 4.357 4.357 4.410 -0.053 RESID 91 (H): CA 55.066 55.066 55.665 -0.599 RESID 91 (H): CB 29.756 29.756 32.563 -2.807 RESID 92 (Y): N 118.135 118.135 115.453 2.682 RESID 92 (Y): HA 4.131 4.131 4.295 -0.164 RESID 92 (Y): CA 58.627 58.627 58.402 0.225 RESID 92 (Y): CB 39.481 39.481 36.194 3.287 RESID 93 (L): N 123.572 123.572 120.129 3.443 RESID 93 (L): HA 4.104 4.104 4.300 -0.196 RESID 93 (L): CA 56.381 56.381 55.805 0.576 RESID 93 (L): CB 38.896 38.896 42.010 -3.114 RESID 94 (D): N 118.194 118.194 115.771 2.423 RESID 94 (D): HA 4.940 4.940 4.759 0.181 RESID 94 (D): CA 56.235 56.235 55.623 0.612 RESID 94 (D): CB 42.078 42.078 43.298 -1.220 RESID 95 (T): N 104.844 104.844 109.407 -4.563 RESID 95 (T): HA 4.318 4.318 4.443 -0.125 RESID 95 (T): CA 60.756 60.756 61.731 -0.975 RESID 95 (T): CB 71.058 71.058 69.768 1.290 RESID 96 (T): N 116.785 116.785 115.266 1.519 RESID 96 (T): HA 5.129 5.129 4.747 0.382 RESID 96 (T): CA 60.762 60.762 61.737 -0.975 RESID 96 (T): CB 71.425 71.425 71.243 0.182 RESID 97 (T): N 114.324 114.324 111.689 2.635 RESID 97 (T): CA 60.383 60.383 62.946 -2.563 RESID 97 (T): CB 70.415 70.415 67.768 2.647 RESID 98 (L): N 116.669 116.669 121.400 -4.731 RESID 98 (L): HA 4.250 4.250 4.203 0.047 RESID 98 (L): CA 54.914 54.914 54.894 0.020 RESID 98 (L): CB 41.172 41.172 41.482 -0.310 RESID 99 (I): N 122.921 122.921 123.021 -0.100 RESID 99 (I): HA 4.415 4.415 4.325 0.090 RESID 99 (I): CA 62.183 62.183 61.311 0.872 RESID 99 (I): CB 40.252 40.252 38.883 1.369 RESID 100 (E): N 114.120 114.120 115.585 -1.465 RESID 100 (E): CA 52.910 52.910 54.214 -1.304 RESID 100 (E): CB 31.155 31.155 30.735 0.420 RESID 101 (P): HA 4.952 4.952 4.115 0.837 RESID 101 (P): CA 53.312 53.312 61.135 -7.823 RESID 101 (P): CB 31.598 31.598 32.238 -0.640 RESID 102 (A): N 125.844 125.844 122.657 3.187 RESID 102 (A): HA 4.516 4.516 4.370 0.146 RESID 102 (A): CA 49.852 49.852 49.916 -0.064 RESID 102 (A): CB 17.829 17.829 18.351 -0.522 RESID 103 (P): HA 4.283 4.283 4.348 -0.065 RESID 103 (P): CA 62.435 62.435 62.798 -0.363 RESID 103 (P): CB 32.145 32.145 32.405 -0.260 RESID 104 (R): HA 4.004 4.004 4.256 -0.252 RESID 104 (R): CA 56.660 56.660 58.471 -1.812 RESID 106 (P): CA 57.867 57.867 62.824 -4.957 RESID 106 (P): CB 31.942 31.942 32.043 -0.101 RESID 107 (S): N 121.197 121.197 116.956 4.241 RESID 107 (S): CA 61.772 61.772 57.538 4.234 RESID 107 (S): CB 63.234 63.234 63.629 -0.395 RESID 109 (P): CA 62.638 62.638 62.802 -0.164 RESID 109 (P): CB 30.970 30.970 30.220 0.750 RESID 110 (M): N 120.729 120.729 115.583 5.146 RESID 110 (M): CA 55.310 55.310 55.786 -0.476 RESID 110 (M): CB 32.202 32.202 30.450 1.752 RESID 111 (G): N 110.164 110.164 105.891 4.273 RESID 111 (G): CA 44.951 44.951 44.899 0.052 RESID 112 (S): N 116.751 116.751 120.200 -3.449 RESID 112 (S): CA 55.948 55.948 59.177 -3.229 RESID 112 (S): CB 62.745 62.745 62.799 -0.054 RESID 114 (S): N 119.093 119.093 113.773 5.320 RESID 114 (S): CA 58.005 58.005 59.509 -1.504 RESID 114 (S): CB 63.169 63.169 61.924 1.245 RESID 115 (A): N 126.823 126.823 121.441 5.382 RESID 115 (A): CA 51.561 51.561 52.330 -0.769 RESID 115 (A): CB 17.714 17.714 18.924 -1.210 RESID 120 (T): N 113.858 113.858 114.344 -0.486 RESID 120 (T): CA 61.215 61.215 61.130 0.085 RESID 120 (T): CB 69.508 69.508 69.916 -0.408 RESID 121 (A): N 125.807 125.807 128.756 -2.949 RESID 121 (A): CA 52.281 52.281 51.350 0.931 RESID 121 (A): CB 18.623 18.623 19.058 -0.435 RESID 123 (D): N 120.411 120.411 119.039 1.372 RESID 123 (D): CA 54.167 54.167 54.715 -0.548 RESID 123 (D): CB 40.695 40.695 41.913 -1.218 RESID 124 (N): N 118.149 118.149 121.022 -2.873 RESID 124 (N): CA 52.771 52.771 53.519 -0.748 RESID 124 (N): CB 38.304 38.304 39.670 -1.366 RESID 125 (L): N 121.358 121.358 119.137 2.221 RESID 125 (L): CA 54.428 54.428 55.549 -1.121 RESID 125 (L): CB 41.350 41.350 40.271 1.079 RESID 126 (E): N 122.408 122.408 122.000 0.408 RESID 126 (E): CA 54.855 54.855 56.151 -1.296 RESID 126 (E): CB 30.472 30.472 31.264 -0.792 RESID 127 (Y): N 122.790 122.790 120.099 2.691 RESID 127 (Y): CA 56.528 56.528 56.662 -0.134 RESID 127 (Y): CB 40.982 40.982 39.223 1.759 RESID 128 (V): N 112.454 112.454 125.408 -12.954 RESID 128 (V): CA 57.940 57.940 61.037 -3.097 RESID 128 (V): CB 34.935 34.935 35.020 -0.085 RESID 129 (R): N 120.378 120.378 126.008 -5.630 RESID 129 (R): CA 52.534 52.534 53.963 -1.429 RESID 129 (R): CB 32.942 32.942 32.458 0.484 RESID 130 (T): N 116.642 116.642 115.308 1.334 RESID 130 (T): CA 60.618 60.618 60.802 -0.184 RESID 130 (T): CB 69.170 69.170 70.476 -1.306 RESID 131 (L): N 122.909 122.909 122.340 0.569 RESID 131 (L): CA 55.122 55.122 55.754 -0.632 RESID 131 (L): CB 43.108 43.108 41.477 1.631 RESID 132 (Y): N 112.904 112.904 120.001 -7.097 RESID 132 (Y): CA 54.230 54.230 60.552 -6.322 RESID 132 (Y): CB 42.672 42.672 38.827 3.845 RESID 133 (D): N 118.068 118.068 119.587 -1.519 RESID 133 (D): CA 54.351 54.351 55.493 -1.142 RESID 133 (D): CB 41.241 41.241 39.934 1.307 RESID 134 (F): N 121.035 121.035 124.388 -3.353 RESID 134 (F): CA 52.552 52.552 55.369 -2.817 RESID 134 (F): CB 41.217 41.217 42.792 -1.575 RESID 137 (N): N 119.181 119.181 116.456 2.725 RESID 137 (N): CA 44.670 44.670 53.549 -8.879 RESID 138 (D): N 120.719 120.719 115.234 5.485 RESID 138 (D): CA 52.992 52.992 55.404 -2.412 RESID 139 (A): N 124.259 124.259 119.188 5.071 RESID 139 (A): CA 54.513 54.513 53.941 0.572 RESID 139 (A): CB 18.045 18.045 18.000 0.045 RESID 140 (E): N 115.408 115.408 115.089 0.319 RESID 140 (E): CA 56.181 56.181 57.134 -0.953 RESID 140 (E): CB 28.619 28.619 31.253 -2.634 RESID 141 (D): N 121.886 121.886 120.554 1.332 RESID 141 (D): CA 54.736 54.736 53.718 1.018 RESID 141 (D): CB 41.305 41.305 44.263 -2.958 RESID 142 (L): N 127.676 127.676 125.011 2.665 RESID 142 (L): CA 50.955 50.955 52.788 -1.833 RESID 142 (L): CB 42.343 42.343 43.614 -1.271 RESID 144 (F): N 114.466 114.466 121.185 -6.719 RESID 144 (F): CA 55.543 55.543 55.158 0.385 RESID 144 (F): CB 40.581 40.581 40.862 -0.281 RESID 145 (K): N 121.343 121.343 118.862 2.481 RESID 145 (K): CA 53.043 53.043 54.336 -1.293 RESID 145 (K): CB 33.804 33.804 35.465 -1.661 RESID 146 (K): N 123.398 123.398 118.372 5.026 RESID 146 (K): CA 57.883 57.883 56.302 1.581 RESID 146 (K): CB 32.008 32.008 31.904 0.104 RESID 148 (E): N 121.385 121.385 120.020 1.365 RESID 148 (E): CA 56.867 56.867 54.767 2.100 RESID 148 (E): CB 31.649 31.649 32.348 -0.699 RESID 149 (I): N 120.191 120.191 121.957 -1.766 RESID 149 (I): CA 58.621 58.621 60.184 -1.563 RESID 149 (I): CB 36.952 36.952 39.661 -2.709 RESID 150 (L): N 126.835 126.835 126.182 0.653 RESID 150 (L): CA 51.967 51.967 52.695 -0.728 RESID 150 (L): CB 44.182 44.182 45.435 -1.253 RESID 152 (I): N 125.048 125.048 128.678 -3.630 RESID 152 (I): CA 58.331 58.331 60.085 -1.754 RESID 152 (I): CB 34.093 34.093 34.886 -0.793 RESID 154 (E): N 117.382 117.382 114.905 2.477 RESID 154 (E): CA 55.289 55.289 54.460 0.829 RESID 154 (E): CB 32.842 32.842 32.548 0.294 RESID 155 (K): N 121.274 121.274 123.536 -2.262 RESID 155 (K): CA 53.022 53.022 52.471 0.551 RESID 155 (K): CB 32.663 32.663 32.935 -0.272 RESID 157 (E): CA 53.785 53.785 54.397 -0.612 RESID 157 (E): CB 32.685 32.685 31.757 0.928 RESID 158 (E): N 117.530 117.530 118.949 -1.419 RESID 158 (E): CA 59.044 59.044 57.764 1.280 RESID 158 (E): CB 29.706 29.706 29.884 -0.179 RESID 159 (Q): N 110.990 110.990 118.809 -7.819 RESID 159 (Q): CA 54.942 54.942 56.983 -2.041 RESID 159 (Q): CB 28.572 28.572 29.463 -0.891 RESID 160 (W): N 120.001 120.001 118.008 1.993 RESID 160 (W): CA 56.175 56.175 56.208 -0.033 RESID 160 (W): CB 31.796 31.796 32.005 -0.209 RESID 161 (W): N 120.704 120.704 122.505 -1.801 RESID 161 (W): CA 51.889 51.889 54.384 -2.495 RESID 161 (W): CB 32.772 32.772 32.627 0.145 RESID 162 (S): N 115.780 115.780 117.271 -1.491 RESID 162 (S): CA 57.011 57.011 57.151 -0.140 RESID 162 (S): CB 63.948 63.948 63.481 0.467 RESID 163 (A): N 130.675 130.675 129.336 1.339 RESID 163 (A): CA 50.029 50.029 50.203 -0.174 RESID 163 (A): CB 25.500 25.500 22.768 2.732 RESID 164 (R): N 117.594 117.594 117.832 -0.238 RESID 164 (R): CA 52.975 52.975 53.950 -0.975 RESID 164 (R): CB 34.260 34.260 32.732 1.528 RESID 165 (N): N 123.886 123.886 120.892 2.994 RESID 165 (N): CA 50.332 50.332 52.642 -2.310 RESID 165 (N): CB 39.487 39.487 40.287 -0.800 RESID 166 (K): N 118.469 118.469 119.722 -1.253 RESID 166 (K): CA 58.430 58.430 59.227 -0.797 RESID 166 (K): CB 30.918 30.918 32.441 -1.524 RESID 167 (D): N 118.177 118.177 117.627 0.550 RESID 167 (D): CA 54.212 54.212 56.850 -2.638 RESID 167 (D): CB 41.178 41.178 41.284 -0.106 RESID 168 (G): N 107.922 107.922 103.683 4.239 RESID 168 (G): CA 44.783 44.783 44.833 -0.049 RESID 169 (R): N 124.284 124.284 121.083 3.201 RESID 169 (R): CA 56.106 56.106 56.001 0.105 RESID 169 (R): CB 29.648 29.648 31.545 -1.897 RESID 171 (G): N 112.491 112.491 111.063 1.428 RESID 171 (G): CA 45.361 45.361 45.414 -0.053 RESID 172 (M): N 117.288 117.288 119.572 -2.284 RESID 172 (M): CA 53.536 53.536 56.860 -3.324 RESID 172 (M): CB 30.838 30.838 34.381 -3.543 RESID 173 (I): N 113.348 113.348 116.843 -3.495 RESID 173 (I): CA 56.284 56.284 58.054 -1.770 RESID 173 (I): CB 40.870 40.870 40.621 0.249 RESID 174 (P): CA 66.290 66.290 61.265 5.025 RESID 174 (P): CB 28.993 28.993 30.787 -1.794 RESID 175 (V): N 127.997 127.997 123.808 4.189 RESID 175 (V): CA 59.356 59.356 67.273 -7.917 RESID 177 (Y): N 115.832 115.832 116.349 -0.517 RESID 177 (Y): CA 56.756 56.756 57.113 -0.357 RESID 177 (Y): CB 37.507 37.507 38.492 -0.985 RESID 178 (V): N 111.416 111.416 113.038 -1.622 RESID 178 (V): CA 58.307 58.307 59.477 -1.170 RESID 178 (V): CB 34.602 34.602 34.251 0.351 RESID 179 (E): N 118.608 118.608 122.680 -4.072 RESID 179 (E): CA 53.114 53.114 54.837 -1.723 RESID 179 (E): CB 32.712 32.712 29.882 2.830 RESID 180 (K): N 124.230 124.230 119.024 5.206 RESID 180 (K): CA 57.318 57.318 55.698 1.620 RESID 180 (K): CB 31.675 31.675 32.533 -0.858 RESID 181 (L): N 125.291 125.291 125.205 0.086 RESID 181 (L): CA 54.470 54.470 57.085 -2.615 RESID 181 (L): CB 41.625 41.625 42.855 -1.230 RESID 182 (V): N 123.378 123.378 117.621 5.757 RESID 182 (V): CA 61.613 61.613 61.783 -0.170 RESID 182 (V): CB 32.085 32.085 32.534 -0.449 RESID 183 (R): N 125.862 125.862 127.374 -1.512 RESID 183 (R): CA 57.801 57.801 55.565 2.236 RESID 183 (R): CB 30.091 30.091 30.859 -0.768 RESID 185 (S): N 116.511 116.511 115.820 0.691 RESID 185 (S): CA 58.428 58.428 56.222 2.206 RESID 185 (S): CB 69.737 69.737 63.102 6.635 RESID 190 (H): CA 54.229 54.229 55.584 -1.355 RESID 190 (H): CB 35.112 35.112 28.293 6.819 RESID 191 (G): N 109.535 109.535 111.170 -1.635 RESID 191 (G): CA 45.227 45.227 43.896 1.331 RESID 192 (N): N 118.891 118.891 117.933 0.958 RESID 192 (N): HA 4.312 4.312 4.561 -0.249 RESID 192 (N): CA 57.787 57.787 54.301 3.486 RESID 193 (R): N 120.781 120.781 120.371 0.410 RESID 197 (S): HA 4.382 4.382 4.492 -0.110 RESID 197 (S): CA 58.661 58.661 57.501 1.161 RESID 197 (S): CB 62.966 62.966 62.836 0.130 RESID 198 (Y): N 121.459 121.459 124.693 -3.234 RESID 198 (Y): HA 4.544 4.544 4.433 0.111 RESID 198 (Y): CA 58.061 58.061 58.524 -0.463 RESID 198 (Y): CB 38.732 38.732 38.886 -0.154 RESID 199 (G): N 110.072 110.072 108.319 1.753 RESID 199 (G): CA 45.218 45.218 45.004 0.214 RESID 200 (I): N 121.539 121.539 119.351 2.188 RESID 200 (I): CA 58.102 58.102 61.402 -3.300 RESID 200 (I): CB 37.760 37.760 37.368 0.392 RESID 201 (P): CA 53.893 53.893 63.164 -9.271 RESID 201 (P): CB 29.042 29.042 32.046 -3.004 RESID 202 (E): N 122.461 122.461 122.725 -0.264 RESID 202 (E): CA 62.490 62.490 55.853 6.637 RESID 202 (E): CB 31.170 31.170 29.610 1.560 RESID 203 (P): CA 62.803 62.803 63.828 -1.025 RESID 203 (P): CB 31.220 31.220 32.548 -1.329 RESID 204 (A): N 123.314 123.314 120.007 3.307 RESID 204 (A): HA 4.182 4.182 4.612 -0.430 RESID 204 (A): CA 52.675 52.675 51.811 0.864 RESID 204 (A): CB 19.451 19.451 20.402 -0.951 RESID 205 (H): N 117.874 117.874 118.688 -0.814 RESID 209 (Q): N 119.785 119.785 121.062 -1.277 RESID 209 (Q): CA 61.474 61.474 54.552 6.922 RESID 209 (Q): CB 32.039 32.039 28.920 3.119 RESID 210 (P): HA 4.338 4.338 4.538 -0.200 RESID 210 (P): CA 63.538 63.538 63.788 -0.250 RESID 211 (Q): N 119.284 119.284 117.694 1.590 RESID 211 (Q): HA 4.377 4.377 4.285 0.092 RESID 211 (Q): CA 55.859 55.859 57.033 -1.174 RESID 211 (Q): CB 29.577 29.577 28.798 0.779 RESID 212 (T): CB 69.890 69.890 69.014 0.876 RESID 213 (T): N 108.487 108.487 119.095 -10.608 RESID 213 (T): CA 61.236 61.236 61.338 -0.102 RESID 213 (T): CB 69.091 69.091 69.998 -0.907 RESID 214 (T): N 119.432 119.432 115.996 3.436 RESID 214 (T): CA 59.425 59.425 58.491 0.934 RESID 214 (T): CB 69.251 69.251 69.634 -0.383 RESID 215 (P): HA 4.361 4.361 4.635 -0.274 RESID 215 (P): CA 63.320 63.320 62.794 0.526 RESID 215 (P): CB 31.918 31.918 31.766 0.152 RESID 216 (L): N 121.605 121.605 124.893 -3.288 RESID 216 (L): CA 52.203 52.203 52.317 -0.114 RESID 216 (L): CB 42.451 42.451 42.105 0.346 RESID 217 (P): HA 4.398 4.398 4.424 -0.026 RESID 217 (P): CA 62.984 62.984 63.084 -0.100 RESID 217 (P): CB 31.968 31.968 31.856 0.112 RESID 218 (A): N 124.044 124.044 122.574 1.470 RESID 218 (A): HA 4.309 4.309 4.520 -0.211 RESID 218 (A): CA 52.379 52.379 51.011 1.368 RESID 218 (A): CB 19.245 19.245 19.781 -0.536 RESID 219 (V): N 118.897 118.897 124.231 -5.334 RESID 219 (V): HA 4.142 4.142 4.050 0.092 RESID 219 (V): CA 62.102 62.102 62.575 -0.473 RESID 219 (V): CB 32.923 32.923 31.878 1.045 RESID 220 (S): N 119.045 119.045 124.397 -5.352 RESID 220 (S): HA 4.435 4.435 4.813 -0.378 RESID 220 (S): CA 58.436 58.436 57.845 0.591 RESID 220 (S): CB 63.938 63.938 65.523 -1.585 RESID 221 (G): N 110.998 110.998 111.192 -0.194 RESID 221 (G): CA 45.286 45.286 44.902 0.384 RESID 222 (S): N 115.516 115.516 117.262 -1.746 RESID 222 (S): HA 4.763 4.763 4.711 0.052 RESID 222 (S): CA 56.407 56.407 56.022 0.385 RESID 222 (S): CB 64.090 64.090 63.963 0.127 RESID 223 (P): HA 4.417 4.417 4.417 -0.000 RESID 223 (P): CA 63.805 63.805 63.658 0.147 RESID 223 (P): CB 32.081 32.081 32.574 -0.493 RESID 224 (G): N 109.177 109.177 107.584 1.593 RESID 224 (G): CA 45.182 45.182 44.755 0.427 RESID 225 (A): N 123.624 123.624 124.491 -0.867 RESID 225 (A): CA 51.878 51.878 51.629 0.249 RESID 225 (A): CB 19.169 19.169 21.181 -2.013 RESID 226 (A): N 123.209 123.209 125.768 -2.559 RESID 226 (A): HA 4.350 4.350 4.810 -0.460 RESID 226 (A): CA 52.535 52.535 51.260 1.275 RESID 226 (A): CB 19.171 19.171 19.858 -0.687 RESID 227 (I): N 120.082 120.082 123.889 -3.807 RESID 227 (I): HA 4.177 4.177 4.085 0.092 RESID 227 (I): CA 61.018 61.018 61.245 -0.227 RESID 227 (I): CB 38.872 38.872 38.340 0.532 RESID 228 (T): N 117.201 117.201 122.910 -5.709 RESID 228 (T): HA 4.187 4.187 4.632 -0.445 RESID 228 (T): CA 57.639 57.639 59.604 -1.965 RESID 228 (T): CB 69.945 69.945 69.764 0.181 RESID 229 (P): HA 4.409 4.409 4.888 -0.479 RESID 229 (P): CA 62.815 62.815 62.231 0.584 RESID 229 (P): CB 32.179 32.179 32.682 -0.503 RESID 230 (L): N 123.595 123.595 115.116 8.479 RESID 230 (L): HA 4.595 4.595 4.985 -0.390 RESID 230 (L): CA 53.030 53.030 52.703 0.327 RESID 230 (L): CB 41.725 41.725 41.180 0.545 RESID 231 (P): HA 4.424 4.424 4.262 0.162 RESID 231 (P): CA 63.144 63.144 64.024 -0.880 RESID 231 (P): CB 32.082 32.082 31.852 0.230 RESID 232 (S): N 115.140 115.140 115.276 -0.136 RESID 232 (S): HA 4.492 4.492 4.486 0.006 RESID 232 (S): CA 58.152 58.152 58.022 0.130 RESID 232 (S): CB 64.017 64.017 63.831 0.186 RESID 233 (T): N 115.138 115.138 114.710 0.428 RESID 233 (T): HA 4.403 4.403 4.282 0.121 RESID 233 (T): CA 61.889 61.889 61.761 0.127 RESID 233 (T): CB 69.451 69.451 69.748 -0.297 RESID 234 (Q): N 122.022 122.022 121.095 0.927 RESID 234 (Q): HA 4.295 4.295 4.328 -0.033 RESID 234 (Q): CA 56.382 56.382 56.464 -0.082 RESID 234 (Q): CB 29.506 29.506 26.852 2.654 RESID 235 (N): N 119.590 119.590 119.556 0.034 RESID 235 (N): HA 4.775 4.775 4.837 -0.062 RESID 235 (N): CA 53.191 53.191 52.974 0.217 RESID 235 (N): CB 39.307 39.307 39.324 -0.017 RESID 236 (G): N 109.407 109.407 109.595 -0.188 RESID 236 (G): CA 44.727 44.727 44.559 0.168 RESID 237 (P): HA 4.398 4.398 4.370 0.028 RESID 237 (P): CA 62.860 62.860 61.486 1.374 RESID 237 (P): CB 32.417 32.417 32.700 -0.283 RESID 238 (V): N 120.579 120.579 120.125 0.454 RESID 238 (V): HA 4.195 4.195 4.002 0.193 RESID 238 (V): CA 61.173 61.173 61.560 -0.387 RESID 238 (V): CB 34.301 34.301 31.828 2.473 RESID 239 (F): N 123.541 123.541 125.786 -2.245 RESID 239 (F): HA 5.488 5.488 5.444 0.044 RESID 239 (F): CA 57.022 57.022 55.939 1.083 RESID 239 (F): CB 42.509 42.509 42.009 0.500 RESID 240 (A): N 120.910 120.910 124.794 -3.884 RESID 240 (A): HA 5.246 5.246 5.340 -0.094 RESID 240 (A): CA 50.223 50.223 50.431 -0.208 RESID 240 (A): CB 23.672 23.672 22.476 1.196 RESID 241 (K): N 121.243 121.243 123.575 -2.332 RESID 241 (K): HA 5.381 5.381 5.603 -0.222 RESID 241 (K): CA 53.648 53.648 55.005 -1.357 RESID 241 (K): CB 35.387 35.387 33.809 1.578 RESID 242 (A): N 126.865 126.865 129.668 -2.803 RESID 242 (A): HA 4.777 4.777 4.810 -0.033 RESID 242 (A): CA 52.722 52.722 51.784 0.938 RESID 242 (A): CB 19.246 19.246 20.032 -0.786 RESID 243 (I): N 118.787 118.787 119.624 -0.837 RESID 243 (I): HA 4.454 4.454 4.512 -0.058 RESID 243 (I): CA 60.613 60.613 61.800 -1.187 RESID 243 (I): CB 39.232 39.232 39.318 -0.086 RESID 244 (Q): N 121.635 121.635 122.052 -0.417 RESID 244 (Q): HA 4.283 4.283 4.462 -0.179 RESID 244 (Q): CA 54.750 54.750 56.199 -1.449 RESID 244 (Q): CB 32.262 32.262 31.868 0.394 RESID 245 (K): N 124.348 124.348 119.175 5.173 RESID 245 (K): HA 3.962 3.962 4.456 -0.494 RESID 245 (K): CA 56.413 56.413 56.937 -0.524 RESID 245 (K): CB 33.822 33.822 34.818 -0.996 RESID 246 (R): N 127.188 127.188 126.965 0.223 RESID 246 (R): HA 4.662 4.662 4.781 -0.119 RESID 246 (R): CA 56.006 56.006 54.425 1.581 RESID 246 (R): CB 32.987 32.987 31.307 1.680 RESID 247 (V): HA 4.518 4.518 4.643 -0.125 RESID 247 (V): CA 59.559 59.559 57.709 1.850 RESID 248 (P): HA 4.329 4.329 4.688 -0.359 RESID 248 (P): CA 62.064 62.064 62.136 -0.072 RESID 248 (P): CB 33.002 33.002 30.750 2.252 RESID 249 (C): HA 4.260 4.260 4.208 0.052 RESID 249 (C): CA 55.886 55.886 58.840 -2.954 RESID 249 (C): CB 34.146 34.146 29.726 4.420 RESID 250 (A): HA 3.927 3.927 4.219 -0.292 RESID 250 (A): CA 54.881 54.881 54.168 0.713 RESID 250 (A): CB 18.442 18.442 18.221 0.221 RESID 251 (Y): N 110.680 110.680 116.551 -5.871 RESID 251 (Y): HA 4.490 4.490 4.333 0.157 RESID 251 (Y): CA 56.770 56.770 58.159 -1.389 RESID 251 (Y): CB 37.208 37.208 38.483 -1.276 RESID 252 (D): N 121.861 121.861 119.222 2.639 RESID 252 (D): HA 4.760 4.760 4.392 0.368 RESID 252 (D): CA 52.807 52.807 55.614 -2.807 RESID 252 (D): CB 40.449 40.449 39.913 0.536 RESID 253 (K): N 123.166 123.166 123.282 -0.116 RESID 253 (K): HA 4.265 4.265 4.563 -0.298 RESID 253 (K): CA 57.598 57.598 55.469 2.129 RESID 253 (K): CB 32.102 32.102 31.773 0.329 RESID 254 (T): N 108.359 108.359 112.875 -4.516 RESID 254 (T): HA 4.514 4.514 3.880 0.634 RESID 254 (T): CA 61.588 61.588 62.553 -0.965 RESID 254 (T): CB 69.820 69.820 68.124 1.696 RESID 255 (A): N 124.773 124.773 123.351 1.422 RESID 255 (A): HA 4.511 4.511 4.622 -0.111 RESID 255 (A): CA 51.921 51.921 51.055 0.866 RESID 255 (A): CB 20.296 20.296 20.109 0.187 RESID 256 (L): N 124.291 124.291 125.666 -1.375 RESID 256 (L): HA 4.328 4.328 4.619 -0.291 RESID 256 (L): CA 54.102 54.102 53.981 0.121 RESID 256 (L): CB 44.665 44.665 44.122 0.543 RESID 257 (A): N 129.605 129.605 129.358 0.247 RESID 257 (A): HA 4.446 4.446 4.884 -0.438 RESID 257 (A): CA 51.731 51.731 51.925 -0.194 RESID 257 (A): CB 19.140 19.140 18.816 0.324 RESID 258 (L): N 119.314 119.314 121.256 -1.942 RESID 258 (L): HA 4.783 4.783 4.720 0.063 RESID 258 (L): CA 53.748 53.748 54.453 -0.705 RESID 258 (L): CB 46.415 46.415 42.105 4.310 RESID 259 (E): N 123.840 123.840 116.441 7.399 RESID 259 (E): HA 4.437 4.437 4.054 0.383 RESID 259 (E): CA 53.556 53.556 58.336 -4.780 RESID 259 (E): CB 31.199 31.199 29.561 1.639 RESID 260 (V): N 122.142 122.142 118.338 3.804 RESID 260 (V): HA 2.925 2.925 4.280 -1.355 RESID 260 (V): CA 65.971 65.971 61.159 4.812 RESID 260 (V): CB 30.788 30.788 30.535 0.253 RESID 261 (G): N 116.007 116.007 115.099 0.908 RESID 261 (G): CA 44.670 44.670 45.920 -1.250 RESID 262 (D): N 121.962 121.962 118.812 3.150 RESID 262 (D): HA 4.410 4.410 4.624 -0.214 RESID 262 (D): CA 55.989 55.989 53.964 2.025 RESID 262 (D): CB 41.819 41.819 41.667 0.152 RESID 263 (I): N 121.474 121.474 121.937 -0.463 RESID 263 (I): HA 4.691 4.691 4.722 -0.031 RESID 263 (I): CA 60.106 60.106 59.778 0.328 RESID 263 (I): CB 36.987 36.987 38.007 -1.020 RESID 264 (V): N 128.739 128.739 129.084 -0.345 RESID 264 (V): HA 4.338 4.338 4.267 0.071 RESID 264 (V): CA 60.119 60.119 60.427 -0.308 RESID 264 (V): CB 34.541 34.541 32.784 1.757 RESID 265 (K): N 128.128 128.128 128.637 -0.509 RESID 265 (K): HA 4.343 4.343 4.699 -0.356 RESID 265 (K): CA 55.549 55.549 55.785 -0.236 RESID 265 (K): CB 33.148 33.148 33.143 0.005 RESID 266 (V): N 129.602 129.602 126.584 3.018 RESID 266 (V): HA 4.316 4.316 4.675 -0.359 RESID 266 (V): CA 63.648 63.648 59.966 3.682 RESID 266 (V): CB 31.499 31.499 34.093 -2.594 RESID 267 (T): N 120.014 120.014 122.509 -2.495 RESID 267 (T): HA 4.297 4.297 4.522 -0.225 RESID 267 (T): CA 62.574 62.574 62.128 0.446 RESID 267 (T): CB 68.707 68.707 69.454 -0.747 RESID 268 (R): N 120.869 120.869 123.372 -2.503 RESID 268 (R): HA 4.257 4.257 4.734 -0.477 RESID 268 (R): CA 57.117 57.117 54.648 2.469 RESID 268 (R): CB 33.829 33.829 30.773 3.056 RESID 269 (M): N 125.443 125.443 123.059 2.384 RESID 269 (M): HA 3.196 3.196 4.515 -1.319 RESID 269 (M): CA 53.970 53.970 55.304 -1.334 RESID 269 (M): CB 32.676 32.676 33.968 -1.292 RESID 270 (N): N 119.118 119.118 119.404 -0.286 RESID 270 (N): HA 4.634 4.634 5.022 -0.388 RESID 270 (N): CA 53.644 53.644 52.163 1.481 RESID 270 (N): CB 39.845 39.845 40.253 -0.408 RESID 271 (I): N 122.517 122.517 113.210 9.307 RESID 271 (I): HA 4.108 4.108 4.298 -0.190 RESID 271 (I): CA 62.604 62.604 62.427 0.177 RESID 271 (I): CB 38.198 38.198 37.345 0.853 RESID 272 (N): HA 4.527 4.527 4.647 -0.120 RESID 272 (N): CA 53.225 53.225 54.367 -1.142 RESID 272 (N): CB 37.565 37.565 39.697 -2.131 RESID 273 (G): N 107.075 107.075 107.746 -0.671 RESID 273 (G): CA 45.635 45.635 44.759 0.876 RESID 274 (Q): N 120.689 120.689 121.903 -1.214 RESID 274 (Q): HA 4.551 4.551 4.091 0.460 RESID 274 (Q): CA 54.556 54.556 56.011 -1.455 RESID 274 (Q): CB 28.572 28.572 29.059 -0.487 RESID 275 (W): N 125.527 125.527 125.511 0.016 RESID 275 (W): HA 4.853 4.853 4.631 0.222 RESID 275 (W): CA 54.454 54.454 54.616 -0.162 RESID 275 (W): CB 32.069 32.069 30.240 1.829 RESID 276 (E): N 119.052 119.052 120.604 -1.552 RESID 276 (E): HA 5.190 5.190 5.270 -0.080 RESID 276 (E): CA 54.288 54.288 55.718 -1.430 RESID 276 (E): CB 33.643 33.643 30.931 2.712 RESID 277 (G): N 111.446 111.446 111.613 -0.167 RESID 277 (G): CA 46.723 46.723 43.945 2.778 RESID 278 (E): N 117.774 117.774 123.051 -5.277 RESID 278 (E): HA 5.761 5.761 5.371 0.390 RESID 278 (E): CA 54.131 54.131 54.326 -0.195 RESID 278 (E): CB 34.534 34.534 29.491 5.043 RESID 279 (V): N 123.844 123.844 123.143 0.701 RESID 279 (V): HA 4.457 4.457 4.140 0.317 RESID 279 (V): CA 61.400 61.400 63.636 -2.236 RESID 279 (V): CB 34.674 34.674 32.891 1.783 RESID 280 (N): N 126.059 126.059 119.711 6.348 RESID 280 (N): HA 4.426 4.426 4.758 -0.332 RESID 280 (N): CA 54.415 54.415 52.929 1.486 RESID 280 (N): CB 37.888 37.888 36.598 1.290 RESID 281 (G): N 104.651 104.651 107.529 -2.878 RESID 281 (G): CA 45.638 45.638 45.798 -0.160 RESID 282 (R): N 122.578 122.578 119.208 3.370 RESID 282 (R): HA 4.587 4.587 4.542 0.045 RESID 282 (R): CA 55.271 55.271 55.045 0.226 RESID 282 (R): CB 31.757 31.757 32.977 -1.220 RESID 283 (K): N 121.650 121.650 127.277 -5.627 RESID 283 (K): HA 5.564 5.564 5.073 0.491 RESID 283 (K): CA 54.693 54.693 55.590 -0.897 RESID 283 (K): CB 36.040 36.040 33.280 2.760 RESID 284 (G): CA 46.011 46.011 44.282 1.729 RESID 285 (L): N 119.679 119.679 120.755 -1.076 RESID 285 (L): HA 5.718 5.718 5.529 0.189 RESID 285 (L): CA 53.656 53.656 54.401 -0.745 RESID 285 (L): CB 44.813 44.813 43.302 1.511 RESID 286 (F): N 118.836 118.836 118.656 0.180 RESID 286 (F): HA 4.991 4.991 5.101 -0.110 RESID 286 (F): CA 55.362 55.362 54.582 0.780 RESID 286 (F): CB 38.787 38.787 40.270 -1.483 RESID 287 (P): HA 4.757 4.757 4.350 0.407 RESID 287 (P): CA 61.416 61.416 62.051 -0.635 RESID 287 (P): CB 31.718 31.718 31.929 -0.211 RESID 288 (F): HA 3.384 3.384 4.214 -0.830 RESID 288 (F): CA 59.474 59.474 59.152 0.322 RESID 288 (F): CB 34.987 34.987 37.122 -2.135 RESID 289 (T): N 107.955 107.955 113.663 -5.708 RESID 289 (T): HA 3.589 3.589 4.029 -0.440 RESID 289 (T): CA 62.243 62.243 63.106 -0.863 RESID 289 (T): CB 69.485 69.485 68.316 1.169 RESID 290 (H): N 119.228 119.228 119.472 -0.244 RESID 290 (H): HA 4.196 4.196 4.603 -0.407 RESID 290 (H): CA 57.635 57.635 58.481 -0.846 RESID 290 (H): CB 30.329 30.329 32.551 -2.222 RESID 291 (V): N 110.180 110.180 113.857 -3.677 RESID 291 (V): HA 5.432 5.432 4.536 0.896 RESID 291 (V): CA 58.301 58.301 60.957 -2.656 RESID 291 (V): CB 36.124 36.124 33.501 2.623 RESID 292 (K): N 119.426 119.426 121.054 -1.628 RESID 292 (K): HA 4.857 4.857 4.818 0.039 RESID 292 (K): CA 54.647 54.647 54.585 0.062 RESID 292 (K): CB 36.066 36.066 33.253 2.813 RESID 293 (I): N 128.690 128.690 127.022 1.668 RESID 293 (I): HA 4.509 4.509 4.252 0.257 RESID 293 (I): CA 62.563 62.563 62.274 0.289 RESID 293 (I): CB 38.076 38.076 38.747 -0.671 RESID 294 (F): N 126.639 126.639 127.386 -0.747 RESID 294 (F): HA 4.898 4.898 5.032 -0.134 RESID 294 (F): CA 56.335 56.335 56.042 0.293 RESID 294 (F): CB 41.872 41.872 42.045 -0.173 RESID 295 (D): N 122.972 122.972 120.412 2.560 RESID 295 (D): HA 4.980 4.980 4.792 0.188 RESID 295 (D): CA 51.109 51.109 50.782 0.327 RESID 295 (D): CB 42.157 42.157 41.979 0.178 RESID 296 (P): HA 4.415 4.415 4.593 -0.178 RESID 296 (P): CA 63.547 63.547 62.237 1.310 RESID 296 (P): CB 32.118 32.118 30.768 1.350 RESID 297 (Q): N 120.700 120.700 114.909 5.791 RESID 297 (Q): HA 4.274 4.274 3.965 0.309 RESID 297 (Q): CA 56.427 56.427 56.453 -0.027 RESID 297 (Q): CB 29.292 29.292 26.081 3.211 RESID 298 (N): HA 4.987 4.987 4.899 0.088 RESID 298 (N): CA 50.948 50.948 51.535 -0.587 RESID 299 (P): CA 63.406 63.406 62.688 0.718 RESID 299 (P): CB 31.421 31.421 31.262 0.159 RESID 300 (D): N 119.529 119.529 119.676 -0.147 RESID 300 (D): CA 54.178 54.178 52.683 1.495 RESID 300 (D): CB 40.661 40.661 44.165 -3.504 RESID 301 (E): N 120.443 120.443 117.782 2.661 RESID 301 (E): CA 56.188 56.188 58.562 -2.374 RESID 301 (E): CB 29.507 29.507 28.336 1.171 N HA C CA CB H RESID 3 (S): ----- 0.124 ----- 0.089 0.284 ----- RESID 4 (A): 1.816 0.022 ----- -0.426 2.468 ----- RESID 5 (R): -1.752 0.045 ----- 0.495 0.236 ----- RESID 6 (F): -2.749 0.055 ----- 0.486 -0.529 ----- RESID 7 (D): 0.375 0.222 ----- -1.862 -0.558 ----- RESID 8 (S): ----- -0.652 ----- 3.285 ----- ----- RESID 9 (S): -1.703 -0.273 ----- 1.034 -0.545 ----- RESID 10 (D): -1.453 0.123 ----- -2.234 -2.087 ----- RESID 11 (R): -0.903 ----- ----- -0.315 0.227 ----- RESID 12 (S): -0.588 0.444 ----- 1.570 0.143 ----- RESID 13 (A): -0.096 -0.326 ----- 0.002 -0.501 ----- RESID 14 (W): -5.452 0.085 ----- -0.476 1.479 ----- RESID 15 (Y): -1.594 0.682 ----- -2.028 -1.286 ----- RESID 16 (M): -1.344 0.065 ----- 0.528 7.324 ----- RESID 17 (G): -2.266 ----- ----- 0.628 ----- ----- RESID 18 (P): ----- 0.178 ----- 0.244 -1.964 ----- RESID 19 (V): 0.892 -0.189 ----- 1.063 -0.283 ----- RESID 20 (S): 12.933 0.196 ----- -1.116 2.632 ----- RESID 21 (R): 0.180 ----- ----- 0.662 0.550 ----- RESID 22 (Q): -1.771 -0.154 ----- 0.578 1.857 ----- RESID 23 (E): 0.798 -0.179 ----- 1.034 2.347 ----- RESID 24 (A): -0.950 -0.142 ----- -0.019 -0.432 ----- RESID 25 (Q): 0.469 -0.192 ----- 1.496 0.416 ----- RESID 26 (T): 1.419 -0.262 ----- 1.939 -0.140 ----- RESID 27 (R): 0.003 -0.340 ----- 0.606 -0.854 ----- RESID 28 (L): -3.853 -0.100 ----- 1.419 2.726 ----- RESID 29 (Q): 0.834 -0.217 ----- 1.366 -0.466 ----- RESID 30 (G): 1.117 ----- ----- 0.067 ----- ----- RESID 31 (Q): -2.022 0.486 ----- -3.270 0.883 ----- RESID 32 (R): 2.969 -0.422 ----- 1.088 0.263 ----- RESID 33 (H): -1.923 0.499 ----- -1.739 -0.674 ----- RESID 34 (G): -2.343 ----- ----- 1.081 ----- ----- RESID 35 (M): 3.835 -0.027 ----- 1.720 -2.962 ----- RESID 36 (F): 3.938 0.252 ----- 0.389 2.479 ----- RESID 37 (L): -1.199 -0.386 ----- 0.647 -0.545 ----- RESID 38 (V): -1.311 1.048 ----- -0.688 1.055 ----- RESID 39 (R): -3.491 0.668 ----- -0.560 2.312 ----- RESID 40 (D): 3.721 -0.297 ----- 1.529 -2.390 ----- RESID 41 (S): -8.432 0.238 ----- -3.536 0.144 ----- RESID 42 (S): 12.712 0.143 ----- 0.668 1.491 ----- RESID 43 (T): ----- -0.398 ----- 2.221 -1.507 ----- RESID 44 (C): ----- 0.131 ----- -4.355 10.372 ----- RESID 45 (P): ----- -0.227 ----- 0.345 1.155 ----- RESID 46 (G): 3.976 ----- ----- -0.506 ----- ----- RESID 47 (D): 0.939 -0.218 ----- 1.482 -2.280 ----- RESID 48 (Y): 1.099 0.192 ----- 1.429 0.662 ----- RESID 49 (V): -1.994 0.229 ----- -0.311 2.143 ----- RESID 50 (L): -2.101 -0.136 ----- -0.428 1.888 ----- RESID 51 (S): 2.153 0.671 ----- 1.471 1.248 ----- RESID 52 (V): -5.662 0.291 ----- -1.464 2.320 ----- RESID 53 (S): -0.308 -0.064 ----- 0.739 -1.992 ----- RESID 54 (E): 9.814 -0.339 ----- 2.543 -2.090 ----- RESID 55 (N): 7.932 0.725 ----- 1.333 -0.018 ----- RESID 56 (S): -3.030 0.223 ----- 0.377 1.194 ----- RESID 57 (R): 4.477 0.651 ----- -0.374 0.629 ----- RESID 58 (V): 0.048 0.430 ----- -0.436 3.133 ----- RESID 59 (S): 0.705 0.143 ----- -1.022 2.735 ----- RESID 60 (H): -4.863 0.286 ----- -0.194 3.129 ----- RESID 61 (Y): -0.481 -0.135 ----- 0.744 1.140 ----- RESID 62 (I): 1.867 -0.458 ----- 0.181 -0.997 ----- RESID 63 (I): 0.857 -0.084 ----- -0.418 -0.508 ----- RESID 64 (N): -3.568 -0.060 ----- 0.114 1.523 ----- RESID 65 (S): 2.604 0.469 ----- 0.364 -0.175 ----- RESID 66 (L): 0.232 0.059 ----- 0.633 0.424 ----- RESID 68 (N): ----- -0.245 ----- 0.201 -0.586 ----- RESID 69 (R): -2.729 0.053 ----- 0.311 -0.720 ----- RESID 70 (R): 0.294 -0.732 ----- 1.801 -1.573 ----- RESID 71 (F): -1.595 -0.151 ----- 0.555 1.408 ----- RESID 72 (K): -2.969 0.465 ----- -0.525 3.210 ----- RESID 73 (I): -4.407 0.132 ----- -0.964 2.499 ----- RESID 74 (G): -0.615 ----- ----- 2.149 ----- ----- RESID 75 (D): 4.599 0.532 ----- -3.135 0.853 ----- RESID 76 (Q): -0.472 ----- ----- -1.532 1.546 ----- RESID 77 (E): -3.734 ----- ----- -0.572 1.821 ----- RESID 78 (F): -7.098 -0.089 ----- 0.747 4.105 ----- RESID 79 (D): 0.940 -0.039 ----- 0.434 0.665 ----- RESID 80 (H): -2.596 -0.097 ----- -0.879 1.116 ----- RESID 81 (L): -0.551 -0.178 ----- -1.240 -0.160 ----- RESID 82 (P): ----- -0.098 ----- 1.796 0.031 ----- RESID 83 (A): 5.444 -0.608 ----- 1.386 -0.492 ----- RESID 84 (L): 5.738 -0.989 ----- 1.307 1.834 ----- RESID 85 (L): -1.497 -0.372 ----- -0.425 0.007 ----- RESID 86 (E): -2.094 -0.452 ----- 0.321 0.486 ----- RESID 87 (F): -1.588 -0.087 ----- 1.560 -0.022 ----- RESID 88 (Y): -2.119 0.862 ----- 2.098 -1.026 ----- RESID 89 (K): -1.936 0.439 ----- 0.321 2.296 ----- RESID 90 (I): 0.601 -0.118 ----- 0.645 2.144 ----- RESID 91 (H): -2.030 -0.053 ----- -0.599 -2.807 ----- RESID 92 (Y): 2.682 -0.164 ----- 0.225 3.287 ----- RESID 93 (L): 3.443 -0.196 ----- 0.576 -3.114 ----- RESID 94 (D): 2.423 0.181 ----- 0.612 -1.220 ----- RESID 95 (T): -4.563 -0.125 ----- -0.975 1.290 ----- RESID 96 (T): 1.519 0.382 ----- -0.975 0.182 ----- RESID 97 (T): 2.635 ----- ----- -2.563 2.647 ----- RESID 98 (L): -4.731 0.047 ----- 0.020 -0.310 ----- RESID 99 (I): -0.100 0.090 ----- 0.872 1.369 ----- RESID 100 (E): -1.465 ----- ----- -1.304 0.420 ----- RESID 101 (P): ----- 0.837 ----- -7.823 -0.640 ----- RESID 102 (A): 3.187 0.146 ----- -0.064 -0.522 ----- RESID 103 (P): ----- -0.065 ----- -0.363 -0.260 ----- RESID 104 (R): ----- -0.252 ----- -1.812 ----- ----- RESID 106 (P): ----- ----- ----- -4.957 -0.101 ----- RESID 107 (S): 4.241 ----- ----- 4.234 -0.395 ----- RESID 109 (P): ----- ----- ----- -0.164 0.750 ----- RESID 110 (M): 5.146 ----- ----- -0.476 1.752 ----- RESID 111 (G): 4.273 ----- ----- 0.052 ----- ----- RESID 112 (S): -3.449 ----- ----- -3.229 -0.054 ----- RESID 114 (S): 5.320 ----- ----- -1.504 1.245 ----- RESID 115 (A): 5.382 ----- ----- -0.769 -1.210 ----- RESID 120 (T): -0.486 ----- ----- 0.085 -0.408 ----- RESID 121 (A): -2.949 ----- ----- 0.931 -0.435 ----- RESID 123 (D): 1.372 ----- ----- -0.548 -1.218 ----- RESID 124 (N): -2.873 ----- ----- -0.748 -1.366 ----- RESID 125 (L): 2.221 ----- ----- -1.121 1.079 ----- RESID 126 (E): 0.408 ----- ----- -1.296 -0.792 ----- RESID 127 (Y): 2.691 ----- ----- -0.134 1.759 ----- RESID 128 (V): -12.954 ----- ----- -3.097 -0.085 ----- RESID 129 (R): -5.630 ----- ----- -1.429 0.484 ----- RESID 130 (T): 1.334 ----- ----- -0.184 -1.306 ----- RESID 131 (L): 0.569 ----- ----- -0.632 1.631 ----- RESID 132 (Y): -7.097 ----- ----- -6.322 3.845 ----- RESID 133 (D): -1.519 ----- ----- -1.142 1.307 ----- RESID 134 (F): -3.353 ----- ----- -2.817 -1.575 ----- RESID 137 (N): 2.725 ----- ----- -8.879 ----- ----- RESID 138 (D): 5.485 ----- ----- -2.412 ----- ----- RESID 139 (A): 5.071 ----- ----- 0.572 0.045 ----- RESID 140 (E): 0.319 ----- ----- -0.953 -2.634 ----- RESID 141 (D): 1.332 ----- ----- 1.018 -2.958 ----- RESID 142 (L): 2.665 ----- ----- -1.833 -1.271 ----- RESID 144 (F): -6.719 ----- ----- 0.385 -0.281 ----- RESID 145 (K): 2.481 ----- ----- -1.293 -1.661 ----- RESID 146 (K): 5.026 ----- ----- 1.581 0.104 ----- RESID 148 (E): 1.365 ----- ----- 2.100 -0.699 ----- RESID 149 (I): -1.766 ----- ----- -1.563 -2.709 ----- RESID 150 (L): 0.653 ----- ----- -0.728 -1.253 ----- RESID 152 (I): -3.630 ----- ----- -1.754 -0.793 ----- RESID 154 (E): 2.477 ----- ----- 0.829 0.294 ----- RESID 155 (K): -2.262 ----- ----- 0.551 -0.272 ----- RESID 157 (E): ----- ----- ----- -0.612 0.928 ----- RESID 158 (E): -1.419 ----- ----- 1.280 -0.179 ----- RESID 159 (Q): -7.819 ----- ----- -2.041 -0.891 ----- RESID 160 (W): 1.993 ----- ----- -0.033 -0.209 ----- RESID 161 (W): -1.801 ----- ----- -2.495 0.145 ----- RESID 162 (S): -1.491 ----- ----- -0.140 0.467 ----- RESID 163 (A): 1.339 ----- ----- -0.174 2.732 ----- RESID 164 (R): -0.238 ----- ----- -0.975 1.528 ----- RESID 165 (N): 2.994 ----- ----- -2.310 -0.800 ----- RESID 166 (K): -1.253 ----- ----- -0.797 -1.524 ----- RESID 167 (D): 0.550 ----- ----- -2.638 -0.106 ----- RESID 168 (G): 4.239 ----- ----- -0.049 ----- ----- RESID 169 (R): 3.201 ----- ----- 0.105 -1.897 ----- RESID 171 (G): 1.428 ----- ----- -0.053 ----- ----- RESID 172 (M): -2.284 ----- ----- -3.324 -3.543 ----- RESID 173 (I): -3.495 ----- ----- -1.770 0.249 ----- RESID 174 (P): ----- ----- ----- 5.025 -1.794 ----- RESID 175 (V): 4.189 ----- ----- -7.917 ----- ----- RESID 177 (Y): -0.517 ----- ----- -0.357 -0.985 ----- RESID 178 (V): -1.622 ----- ----- -1.170 0.351 ----- RESID 179 (E): -4.072 ----- ----- -1.723 2.830 ----- RESID 180 (K): 5.206 ----- ----- 1.620 -0.858 ----- RESID 181 (L): 0.086 ----- ----- -2.615 -1.230 ----- RESID 182 (V): 5.757 ----- ----- -0.170 -0.449 ----- RESID 183 (R): -1.512 ----- ----- 2.236 -0.768 ----- RESID 185 (S): 0.691 ----- ----- 2.206 6.635 ----- RESID 190 (H): ----- ----- ----- -1.355 6.819 ----- RESID 191 (G): -1.635 ----- ----- 1.331 ----- ----- RESID 192 (N): 0.958 -0.249 ----- 3.486 ----- ----- RESID 193 (R): 0.410 ----- ----- ----- ----- ----- RESID 197 (S): ----- -0.110 ----- 1.161 0.130 ----- RESID 198 (Y): -3.234 0.111 ----- -0.463 -0.154 ----- RESID 199 (G): 1.753 ----- ----- 0.214 ----- ----- RESID 200 (I): 2.188 ----- ----- -3.300 0.392 ----- RESID 201 (P): ----- ----- ----- -9.271 -3.004 ----- RESID 202 (E): -0.264 ----- ----- 6.637 1.560 ----- RESID 203 (P): ----- ----- ----- -1.025 -1.329 ----- RESID 204 (A): 3.307 -0.430 ----- 0.864 -0.951 ----- RESID 205 (H): -0.814 ----- ----- ----- ----- ----- RESID 209 (Q): -1.277 ----- ----- 6.922 3.119 ----- RESID 210 (P): ----- -0.200 ----- -0.250 ----- ----- RESID 211 (Q): 1.590 0.092 ----- -1.174 0.779 ----- RESID 212 (T): ----- ----- ----- ----- 0.876 ----- RESID 213 (T): -10.608 ----- ----- -0.102 -0.907 ----- RESID 214 (T): 3.436 ----- ----- 0.934 -0.383 ----- RESID 215 (P): ----- -0.274 ----- 0.526 0.152 ----- RESID 216 (L): -3.288 ----- ----- -0.114 0.346 ----- RESID 217 (P): ----- -0.026 ----- -0.100 0.112 ----- RESID 218 (A): 1.470 -0.211 ----- 1.368 -0.536 ----- RESID 219 (V): -5.334 0.092 ----- -0.473 1.045 ----- RESID 220 (S): -5.352 -0.378 ----- 0.591 -1.585 ----- RESID 221 (G): -0.194 ----- ----- 0.384 ----- ----- RESID 222 (S): -1.746 0.052 ----- 0.385 0.127 ----- RESID 223 (P): ----- -0.000 ----- 0.147 -0.493 ----- RESID 224 (G): 1.593 ----- ----- 0.427 ----- ----- RESID 225 (A): -0.867 ----- ----- 0.249 -2.013 ----- RESID 226 (A): -2.559 -0.460 ----- 1.275 -0.687 ----- RESID 227 (I): -3.807 0.092 ----- -0.227 0.532 ----- RESID 228 (T): -5.709 -0.445 ----- -1.965 0.181 ----- RESID 229 (P): ----- -0.479 ----- 0.584 -0.503 ----- RESID 230 (L): 8.479 -0.390 ----- 0.327 0.545 ----- RESID 231 (P): ----- 0.162 ----- -0.880 0.230 ----- RESID 232 (S): -0.136 0.006 ----- 0.130 0.186 ----- RESID 233 (T): 0.428 0.121 ----- 0.127 -0.297 ----- RESID 234 (Q): 0.927 -0.033 ----- -0.082 2.654 ----- RESID 235 (N): 0.034 -0.062 ----- 0.217 -0.017 ----- RESID 236 (G): -0.188 ----- ----- 0.168 ----- ----- RESID 237 (P): ----- 0.028 ----- 1.374 -0.283 ----- RESID 238 (V): 0.454 0.193 ----- -0.387 2.473 ----- RESID 239 (F): -2.245 0.044 ----- 1.083 0.500 ----- RESID 240 (A): -3.884 -0.094 ----- -0.208 1.196 ----- RESID 241 (K): -2.332 -0.222 ----- -1.357 1.578 ----- RESID 242 (A): -2.803 -0.033 ----- 0.938 -0.786 ----- RESID 243 (I): -0.837 -0.058 ----- -1.187 -0.086 ----- RESID 244 (Q): -0.417 -0.179 ----- -1.449 0.394 ----- RESID 245 (K): 5.173 -0.494 ----- -0.524 -0.996 ----- RESID 246 (R): 0.223 -0.119 ----- 1.581 1.680 ----- RESID 247 (V): ----- -0.125 ----- 1.850 ----- ----- RESID 248 (P): ----- -0.359 ----- -0.072 2.252 ----- RESID 249 (C): ----- 0.052 ----- -2.954 4.420 ----- RESID 250 (A): ----- -0.292 ----- 0.713 0.221 ----- RESID 251 (Y): -5.871 0.157 ----- -1.389 -1.276 ----- RESID 252 (D): 2.639 0.368 ----- -2.807 0.536 ----- RESID 253 (K): -0.116 -0.298 ----- 2.129 0.329 ----- RESID 254 (T): -4.516 0.634 ----- -0.965 1.696 ----- RESID 255 (A): 1.422 -0.111 ----- 0.866 0.187 ----- RESID 256 (L): -1.375 -0.291 ----- 0.121 0.543 ----- RESID 257 (A): 0.247 -0.438 ----- -0.194 0.324 ----- RESID 258 (L): -1.942 0.063 ----- -0.705 4.310 ----- RESID 259 (E): 7.399 0.383 ----- -4.780 1.639 ----- RESID 260 (V): 3.804 -1.355 ----- 4.812 0.253 ----- RESID 261 (G): 0.908 ----- ----- -1.250 ----- ----- RESID 262 (D): 3.150 -0.214 ----- 2.025 0.152 ----- RESID 263 (I): -0.463 -0.031 ----- 0.328 -1.020 ----- RESID 264 (V): -0.345 0.071 ----- -0.308 1.757 ----- RESID 265 (K): -0.509 -0.356 ----- -0.236 0.005 ----- RESID 266 (V): 3.018 -0.359 ----- 3.682 -2.594 ----- RESID 267 (T): -2.495 -0.225 ----- 0.446 -0.747 ----- RESID 268 (R): -2.503 -0.477 ----- 2.469 3.056 ----- RESID 269 (M): 2.384 -1.319 ----- -1.334 -1.292 ----- RESID 270 (N): -0.286 -0.388 ----- 1.481 -0.408 ----- RESID 271 (I): 9.307 -0.190 ----- 0.177 0.853 ----- RESID 272 (N): ----- -0.120 ----- -1.142 -2.131 ----- RESID 273 (G): -0.671 ----- ----- 0.876 ----- ----- RESID 274 (Q): -1.214 0.460 ----- -1.455 -0.487 ----- RESID 275 (W): 0.016 0.222 ----- -0.162 1.829 ----- RESID 276 (E): -1.552 -0.080 ----- -1.430 2.712 ----- RESID 277 (G): -0.167 ----- ----- 2.778 ----- ----- RESID 278 (E): -5.277 0.390 ----- -0.195 5.043 ----- RESID 279 (V): 0.701 0.317 ----- -2.236 1.783 ----- RESID 280 (N): 6.348 -0.332 ----- 1.486 1.290 ----- RESID 281 (G): -2.878 ----- ----- -0.160 ----- ----- RESID 282 (R): 3.370 0.045 ----- 0.226 -1.220 ----- RESID 283 (K): -5.627 0.491 ----- -0.897 2.760 ----- RESID 284 (G): ----- ----- ----- 1.729 ----- ----- RESID 285 (L): -1.076 0.189 ----- -0.745 1.511 ----- RESID 286 (F): 0.180 -0.110 ----- 0.780 -1.483 ----- RESID 287 (P): ----- 0.407 ----- -0.635 -0.211 ----- RESID 288 (F): ----- -0.830 ----- 0.322 -2.135 ----- RESID 289 (T): -5.708 -0.440 ----- -0.863 1.169 ----- RESID 290 (H): -0.244 -0.407 ----- -0.846 -2.222 ----- RESID 291 (V): -3.677 0.896 ----- -2.656 2.623 ----- RESID 292 (K): -1.628 0.039 ----- 0.062 2.813 ----- RESID 293 (I): 1.668 0.257 ----- 0.289 -0.671 ----- RESID 294 (F): -0.747 -0.134 ----- 0.293 -0.173 ----- RESID 295 (D): 2.560 0.188 ----- 0.327 0.178 ----- RESID 296 (P): ----- -0.178 ----- 1.310 1.350 ----- RESID 297 (Q): 5.791 0.309 ----- -0.027 3.211 ----- RESID 298 (N): ----- 0.088 ----- -0.587 ----- ----- RESID 299 (P): ----- ----- ----- 0.718 0.159 ----- RESID 300 (D): -0.147 ----- ----- 1.495 -3.504 ----- RESID 301 (E): 2.661 ----- ----- -2.374 1.171 ----- DATA CS_STAT_INFO N RMS: 3.552 ppm Count: 232 Average Difference: 0.036 +/- 3.560 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 182 Average Difference: 0.021 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.936 ppm Count: 268 Average Difference: 0.163 +/- 1.933 ppm DATA CS_STAT_INFO CB RMS: 1.882 ppm Count: 242 Average Difference: -0.387 +/- 1.845 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.521 4.521 4.656 -0.135 RESID 2 (S): CA 58.326 58.326 58.043 0.283 RESID 2 (S): CB 64.062 64.062 64.090 -0.028 RESID 3 (S): HA 4.465 4.465 4.433 0.032 RESID 3 (S): CA 58.374 58.374 59.508 -1.135 RESID 3 (S): CB 63.920 63.920 63.787 0.133 RESID 4 (A): N 124.841 124.841 123.535 1.306 RESID 4 (A): HA 4.547 4.547 4.637 -0.090 RESID 4 (A): CA 52.737 52.737 52.518 0.219 RESID 4 (A): CB 19.741 19.741 18.389 1.352 RESID 5 (R): N 120.288 120.288 122.077 -1.789 RESID 5 (R): HA 4.524 4.524 4.620 -0.096 RESID 5 (R): CA 56.082 56.082 54.344 1.738 RESID 5 (R): CB 30.695 30.695 30.444 0.251 RESID 6 (F): N 115.382 115.382 118.769 -3.387 RESID 6 (F): HA 4.786 4.786 4.819 -0.033 RESID 6 (F): CA 56.640 56.640 55.623 1.017 RESID 6 (F): CB 39.544 39.544 39.301 0.243 RESID 7 (D): N 121.822 121.822 118.990 2.832 RESID 7 (D): HA 4.846 4.846 4.530 0.316 RESID 7 (D): CA 52.327 52.327 54.481 -2.154 RESID 7 (D): CB 41.298 41.298 42.753 -1.455 RESID 8 (S): HA 3.950 3.950 4.673 -0.723 RESID 8 (S): CA 61.937 61.937 58.354 3.583 RESID 9 (S): N 114.614 114.614 115.048 -0.434 RESID 9 (S): HA 4.529 4.529 4.797 -0.268 RESID 9 (S): CA 59.851 59.851 58.788 1.063 RESID 9 (S): CB 64.246 64.246 64.242 0.004 RESID 10 (D): N 121.795 121.795 122.718 -0.923 RESID 10 (D): HA 4.730 4.730 4.591 0.139 RESID 10 (D): CA 52.432 52.432 53.491 -1.059 RESID 10 (D): CB 39.607 39.607 39.300 0.307 RESID 11 (R): N 125.283 125.283 121.618 3.665 RESID 11 (R): CA 57.384 57.384 57.998 -0.614 RESID 11 (R): CB 29.555 29.555 29.310 0.245 RESID 12 (S): N 112.165 112.165 111.940 0.225 RESID 12 (S): HA 4.695 4.695 4.205 0.490 RESID 12 (S): CA 60.785 60.785 59.448 1.337 RESID 12 (S): CB 62.889 62.889 62.203 0.686 RESID 13 (A): N 122.212 122.212 122.829 -0.617 RESID 13 (A): HA 4.216 4.216 4.375 -0.159 RESID 13 (A): CA 53.562 53.562 53.302 0.260 RESID 13 (A): CB 19.424 19.424 20.117 -0.693 RESID 14 (W): N 107.511 107.511 112.490 -4.979 RESID 14 (W): HA 4.785 4.785 4.586 0.199 RESID 14 (W): CA 55.212 55.212 55.387 -0.175 RESID 14 (W): CB 32.776 32.776 31.219 1.557 RESID 15 (Y): N 122.295 122.295 123.579 -1.284 RESID 15 (Y): HA 5.436 5.436 4.797 0.639 RESID 15 (Y): CA 56.609 56.609 58.464 -1.855 RESID 15 (Y): CB 36.940 36.940 38.676 -1.736 RESID 16 (M): N 125.885 125.885 125.040 0.845 RESID 16 (M): HA 4.462 4.462 4.428 0.034 RESID 16 (M): CA 53.449 53.449 53.850 -0.401 RESID 16 (M): CB 41.114 41.114 33.089 8.025 RESID 17 (G): N 105.263 105.263 108.166 -2.903 RESID 17 (G): CA 45.803 45.803 45.515 0.288 RESID 18 (P): HA 4.675 4.675 4.497 0.178 RESID 18 (P): CA 63.647 63.647 63.665 -0.018 RESID 18 (P): CB 29.276 29.276 30.646 -1.370 RESID 19 (V): N 125.399 125.399 121.765 3.634 RESID 19 (V): HA 4.011 4.011 4.358 -0.347 RESID 19 (V): CA 62.355 62.355 60.543 1.812 RESID 19 (V): CB 33.468 33.468 35.937 -2.469 RESID 20 (S): N 123.696 123.696 116.120 7.576 RESID 20 (S): HA 4.453 4.453 4.889 -0.436 RESID 20 (S): CA 57.631 57.631 56.955 0.677 RESID 20 (S): CB 65.951 65.951 65.893 0.058 RESID 21 (R): N 122.653 122.653 121.777 0.876 RESID 21 (R): CA 60.111 60.111 59.900 0.211 RESID 21 (R): CB 30.334 30.334 30.084 0.249 RESID 22 (Q): N 116.833 116.833 117.407 -0.574 RESID 22 (Q): HA 4.008 4.008 4.083 -0.075 RESID 22 (Q): CA 59.095 59.095 59.183 -0.088 RESID 22 (Q): CB 29.249 29.249 27.928 1.321 RESID 23 (E): N 122.053 122.053 120.371 1.682 RESID 23 (E): HA 4.037 4.037 3.976 0.061 RESID 23 (E): CA 59.081 59.081 58.961 0.120 RESID 23 (E): CB 31.896 31.896 29.539 2.357 RESID 24 (A): N 121.674 121.674 120.900 0.774 RESID 24 (A): HA 3.762 3.762 3.916 -0.154 RESID 24 (A): CA 55.480 55.480 55.287 0.193 RESID 24 (A): CB 18.163 18.163 18.451 -0.288 RESID 25 (Q): N 116.182 116.182 117.670 -1.488 RESID 25 (Q): HA 3.950 3.950 4.065 -0.115 RESID 25 (Q): CA 59.651 59.651 58.798 0.853 RESID 25 (Q): CB 29.308 29.308 28.480 0.828 RESID 26 (T): N 115.450 115.450 114.555 0.895 RESID 26 (T): HA 3.920 3.920 4.222 -0.302 RESID 26 (T): CA 66.335 66.335 63.986 2.349 RESID 26 (T): CB 68.876 68.876 68.799 0.077 RESID 27 (R): N 119.096 119.096 118.674 0.422 RESID 27 (R): HA 4.047 4.047 4.305 -0.258 RESID 27 (R): CA 58.528 58.528 57.602 0.926 RESID 27 (R): CB 30.184 30.184 30.642 -0.458 RESID 28 (L): N 114.483 114.483 116.574 -2.091 RESID 28 (L): HA 4.325 4.325 4.518 -0.193 RESID 28 (L): CA 55.143 55.143 53.536 1.607 RESID 28 (L): CB 44.902 44.902 43.081 1.821 RESID 29 (Q): N 121.312 121.312 120.932 0.380 RESID 29 (Q): HA 3.856 3.856 4.124 -0.268 RESID 29 (Q): CA 57.691 57.691 56.618 1.073 RESID 29 (Q): CB 27.293 27.293 27.642 -0.349 RESID 30 (G): N 116.629 116.629 115.528 1.101 RESID 30 (G): CA 45.491 45.491 45.252 0.239 RESID 31 (Q): N 117.931 117.931 119.552 -1.621 RESID 31 (Q): HA 4.329 4.329 4.155 0.174 RESID 31 (Q): CA 53.910 53.910 56.068 -2.158 RESID 31 (Q): CB 29.574 29.574 29.035 0.539 RESID 32 (R): N 124.158 124.158 121.397 2.761 RESID 32 (R): HA 3.940 3.940 3.958 -0.018 RESID 32 (R): CA 56.770 56.770 56.577 0.193 RESID 32 (R): CB 30.074 30.074 30.267 -0.193 RESID 33 (H): N 122.068 122.068 123.921 -1.853 RESID 33 (H): HA 4.627 4.627 4.612 0.015 RESID 33 (H): CA 55.858 55.858 57.494 -1.636 RESID 33 (H): CB 28.648 28.648 29.423 -0.775 RESID 34 (G): N 109.357 109.357 111.791 -2.434 RESID 34 (G): CA 45.967 45.967 44.976 0.991 RESID 35 (M): N 125.156 125.156 122.463 2.693 RESID 35 (M): HA 5.750 5.750 5.716 0.034 RESID 35 (M): CA 55.762 55.762 57.032 -1.270 RESID 35 (M): CB 32.706 32.706 33.922 -1.216 RESID 36 (F): N 123.311 123.311 115.891 7.420 RESID 36 (F): HA 5.985 5.985 5.645 0.340 RESID 36 (F): CA 55.755 55.755 55.891 -0.136 RESID 36 (F): CB 45.197 45.197 42.532 2.664 RESID 37 (L): N 114.733 114.733 116.626 -1.893 RESID 37 (L): HA 4.489 4.489 5.093 -0.604 RESID 37 (L): CA 55.382 55.382 54.449 0.933 RESID 37 (L): CB 44.791 44.791 45.901 -1.110 RESID 38 (V): N 121.122 121.122 122.205 -1.083 RESID 38 (V): HA 5.504 5.504 5.063 0.441 RESID 38 (V): CA 61.316 61.316 61.316 0.001 RESID 38 (V): CB 33.302 33.302 32.792 0.510 RESID 39 (R): N 123.982 123.982 127.530 -3.548 RESID 39 (R): HA 5.444 5.444 5.122 0.322 RESID 39 (R): CA 52.558 52.558 53.383 -0.825 RESID 39 (R): CB 34.980 34.980 32.837 2.143 RESID 40 (D): N 122.330 122.330 120.771 1.559 RESID 40 (D): HA 4.785 4.785 5.039 -0.254 RESID 40 (D): CA 55.334 55.334 55.980 -0.646 RESID 40 (D): CB 40.650 40.650 42.111 -1.461 RESID 41 (S): N 114.352 114.352 119.102 -4.750 RESID 41 (S): HA 4.506 4.506 4.625 -0.119 RESID 41 (S): CA 57.525 57.525 57.581 -0.056 RESID 41 (S): CB 63.706 63.706 63.522 0.184 RESID 42 (S): N 126.932 126.932 124.616 2.316 RESID 42 (S): HA 4.410 4.410 4.482 -0.072 RESID 42 (S): CA 60.362 60.362 59.355 1.007 RESID 42 (S): CB 63.707 63.707 62.799 0.908 RESID 43 (T): HA 4.097 4.097 4.480 -0.383 RESID 43 (T): CA 64.722 64.722 63.116 1.606 RESID 43 (T): CB 69.439 69.439 70.408 -0.969 RESID 44 (C): HA 5.100 5.100 4.830 0.270 RESID 44 (C): CA 51.779 51.779 55.838 -4.059 RESID 44 (C): CB 41.314 41.314 30.060 11.254 RESID 45 (P): HA 4.278 4.278 4.299 -0.021 RESID 45 (P): CA 64.151 64.151 64.335 -0.184 RESID 45 (P): CB 31.596 31.596 30.610 0.986 RESID 46 (G): N 114.458 114.458 113.853 0.605 RESID 46 (G): CA 45.225 45.225 44.824 0.401 RESID 47 (D): N 121.015 121.015 121.850 -0.835 RESID 47 (D): HA 5.235 5.235 5.118 0.117 RESID 47 (D): CA 53.591 53.591 53.682 -0.091 RESID 47 (D): CB 41.707 41.707 42.352 -0.645 RESID 48 (Y): N 118.644 118.644 116.702 1.942 RESID 48 (Y): HA 5.431 5.431 5.340 0.091 RESID 48 (Y): CA 56.891 56.891 56.872 0.019 RESID 48 (Y): CB 43.274 43.274 43.048 0.226 RESID 49 (V): N 118.255 118.255 118.602 -0.347 RESID 49 (V): HA 4.800 4.800 4.514 0.286 RESID 49 (V): CA 61.439 61.439 62.354 -0.915 RESID 49 (V): CB 35.388 35.388 34.251 1.137 RESID 50 (L): N 129.274 129.274 130.716 -1.442 RESID 50 (L): HA 5.033 5.033 5.074 -0.041 RESID 50 (L): CA 53.352 53.352 53.821 -0.468 RESID 50 (L): CB 44.062 44.062 42.103 1.959 RESID 51 (S): N 126.789 126.789 124.560 2.229 RESID 51 (S): HA 5.731 5.731 5.199 0.532 RESID 51 (S): CA 58.834 58.834 57.191 1.643 RESID 51 (S): CB 64.977 64.977 63.440 1.537 RESID 52 (V): N 121.777 121.777 126.453 -4.676 RESID 52 (V): HA 5.066 5.066 4.551 0.515 RESID 52 (V): CA 59.535 59.535 60.319 -0.784 RESID 52 (V): CB 36.834 36.834 34.726 2.108 RESID 53 (S): N 120.543 120.543 121.744 -1.201 RESID 53 (S): HA 4.811 4.811 5.269 -0.458 RESID 53 (S): CA 57.496 57.496 57.233 0.263 RESID 53 (S): CB 62.623 62.623 62.957 -0.334 RESID 54 (E): N 132.514 132.514 127.567 4.947 RESID 54 (E): HA 4.250 4.250 4.391 -0.141 RESID 54 (E): CA 56.999 56.999 56.176 0.823 RESID 54 (E): CB 32.556 32.556 32.689 -0.133 RESID 55 (N): N 126.517 126.517 117.943 8.574 RESID 55 (N): HA 4.220 4.220 4.233 -0.013 RESID 55 (N): CA 54.770 54.770 55.825 -1.055 RESID 55 (N): CB 37.314 37.314 37.345 -0.031 RESID 56 (S): N 111.183 111.183 113.358 -2.175 RESID 56 (S): HA 4.334 4.334 4.932 -0.598 RESID 56 (S): CA 59.966 59.966 60.399 -0.433 RESID 56 (S): CB 62.242 62.242 66.255 -4.013 RESID 57 (R): N 121.764 121.764 118.771 2.993 RESID 57 (R): HA 5.167 5.167 4.914 0.253 RESID 57 (R): CA 54.550 54.550 57.171 -2.621 RESID 57 (R): CB 31.886 31.886 31.983 -0.097 RESID 58 (V): N 121.800 121.800 119.131 2.669 RESID 58 (V): HA 4.768 4.768 4.827 -0.059 RESID 58 (V): CA 61.818 61.818 60.704 1.114 RESID 58 (V): CB 34.135 34.135 33.870 0.265 RESID 59 (S): N 124.047 124.047 122.534 1.513 RESID 59 (S): HA 4.462 4.462 4.483 -0.021 RESID 59 (S): CA 56.629 56.629 56.933 -0.304 RESID 59 (S): CB 66.218 66.218 63.870 2.348 RESID 60 (H): N 121.224 121.224 126.595 -5.371 RESID 60 (H): HA 4.885 4.885 4.546 0.339 RESID 60 (H): CA 54.900 54.900 55.102 -0.202 RESID 60 (H): CB 32.331 32.331 28.522 3.809 RESID 61 (Y): N 124.554 124.554 122.831 1.723 RESID 61 (Y): HA 4.655 4.655 4.949 -0.294 RESID 61 (Y): CA 57.409 57.409 56.501 0.908 RESID 61 (Y): CB 39.785 39.785 38.146 1.639 RESID 62 (I): N 126.012 126.012 124.436 1.576 RESID 62 (I): HA 4.298 4.298 4.283 0.015 RESID 62 (I): CA 61.908 61.908 61.913 -0.005 RESID 62 (I): CB 38.321 38.321 39.431 -1.109 RESID 63 (I): N 128.058 128.058 128.324 -0.266 RESID 63 (I): HA 4.788 4.788 4.494 0.294 RESID 63 (I): CA 59.629 59.629 59.807 -0.178 RESID 63 (I): CB 39.747 39.747 38.074 1.673 RESID 64 (N): N 123.459 123.459 127.181 -3.722 RESID 64 (N): HA 4.857 4.857 5.183 -0.326 RESID 64 (N): CA 53.736 53.736 53.708 0.028 RESID 64 (N): CB 41.531 41.531 40.275 1.256 RESID 65 (S): N 121.157 121.157 118.186 2.971 RESID 65 (S): HA 4.548 4.548 4.456 0.092 RESID 65 (S): CA 58.306 58.306 58.414 -0.108 RESID 65 (S): CB 62.878 62.878 63.700 -0.823 RESID 66 (L): N 127.550 127.550 129.690 -2.140 RESID 66 (L): HA 4.605 4.605 4.693 -0.088 RESID 66 (L): CA 52.888 52.888 52.070 0.818 RESID 66 (L): CB 41.799 41.799 41.981 -0.182 RESID 68 (N): HA 4.386 4.386 4.616 -0.230 RESID 68 (N): CA 53.365 53.365 53.007 0.358 RESID 68 (N): CB 36.778 36.778 37.588 -0.810 RESID 69 (R): N 111.626 111.626 116.199 -4.573 RESID 69 (R): HA 3.876 3.876 3.766 0.110 RESID 69 (R): CA 57.393 57.393 57.380 0.013 RESID 69 (R): CB 26.665 26.665 27.926 -1.261 RESID 70 (R): N 115.924 115.924 115.248 0.676 RESID 70 (R): HA 4.556 4.556 4.871 -0.315 RESID 70 (R): CA 55.509 55.509 53.910 1.599 RESID 70 (R): CB 31.771 31.771 33.211 -1.440 RESID 71 (F): N 116.464 116.464 117.104 -0.640 RESID 71 (F): HA 5.322 5.322 5.601 -0.279 RESID 71 (F): CA 57.528 57.528 57.077 0.451 RESID 71 (F): CB 44.115 44.115 43.058 1.057 RESID 72 (K): N 123.628 123.628 125.604 -1.976 RESID 72 (K): HA 5.483 5.483 5.054 0.429 RESID 72 (K): CA 54.855 54.855 55.070 -0.215 RESID 72 (K): CB 37.710 37.710 35.343 2.367 RESID 73 (I): N 125.100 125.100 130.008 -4.908 RESID 73 (I): HA 4.955 4.955 4.926 0.029 RESID 73 (I): CA 58.935 58.935 59.778 -0.843 RESID 73 (I): CB 40.965 40.965 38.488 2.477 RESID 74 (G): N 117.261 117.261 117.999 -0.738 RESID 74 (G): CA 47.401 47.401 45.253 2.148 RESID 75 (D): N 125.377 125.377 120.780 4.597 RESID 75 (D): HA 4.713 4.713 4.181 0.532 RESID 75 (D): CA 53.815 53.815 56.746 -2.931 RESID 75 (D): CB 41.288 41.288 40.281 1.007 RESID 76 (Q): N 120.368 120.368 121.759 -1.391 RESID 76 (Q): CA 54.254 54.254 54.822 -0.568 RESID 76 (Q): CB 31.248 31.248 27.453 3.795 RESID 77 (E): N 120.435 120.435 122.464 -2.029 RESID 77 (E): CA 54.203 54.203 54.870 -0.667 RESID 77 (E): CB 33.141 33.141 30.202 2.939 RESID 78 (F): N 118.302 118.302 124.946 -6.644 RESID 78 (F): HA 4.652 4.652 4.583 0.069 RESID 78 (F): CA 57.160 57.160 56.610 0.550 RESID 78 (F): CB 45.405 45.405 40.189 5.216 RESID 79 (D): N 119.738 119.738 118.497 1.241 RESID 79 (D): HA 4.462 4.462 4.443 0.019 RESID 79 (D): CA 56.629 56.629 56.025 0.604 RESID 79 (D): CB 41.697 41.697 40.985 0.712 RESID 80 (H): N 108.093 108.093 109.830 -1.737 RESID 80 (H): HA 5.022 5.022 5.070 -0.048 RESID 80 (H): CA 54.223 54.223 54.921 -0.698 RESID 80 (H): CB 32.205 32.205 30.696 1.509 RESID 81 (L): N 120.710 120.710 121.311 -0.601 RESID 81 (L): HA 3.804 3.804 4.124 -0.320 RESID 81 (L): CA 58.709 58.709 59.472 -0.763 RESID 81 (L): CB 39.646 39.646 40.216 -0.570 RESID 82 (P): HA 4.020 4.020 4.393 -0.373 RESID 82 (P): CA 67.025 67.025 63.977 3.048 RESID 82 (P): CB 30.962 30.962 30.266 0.696 RESID 83 (A): N 124.281 124.281 121.668 2.613 RESID 83 (A): HA 4.019 4.019 4.415 -0.396 RESID 83 (A): CA 54.985 54.985 53.599 1.386 RESID 83 (A): CB 18.536 18.536 19.513 -0.977 RESID 84 (L): N 123.070 123.070 117.560 5.510 RESID 84 (L): HA 1.917 1.917 3.041 -1.124 RESID 84 (L): CA 58.261 58.261 57.131 1.130 RESID 84 (L): CB 42.544 42.544 40.974 1.570 RESID 85 (L): N 117.940 117.940 119.577 -1.637 RESID 85 (L): HA 3.463 3.463 3.793 -0.330 RESID 85 (L): CA 57.522 57.522 57.985 -0.463 RESID 85 (L): CB 41.242 41.242 41.203 0.039 RESID 86 (E): N 115.782 115.782 116.037 -0.255 RESID 86 (E): HA 3.540 3.540 4.084 -0.544 RESID 86 (E): CA 58.943 58.943 57.590 1.353 RESID 86 (E): CB 29.561 29.561 29.663 -0.102 RESID 87 (F): N 120.966 120.966 119.322 1.644 RESID 87 (F): HA 4.122 4.122 4.292 -0.170 RESID 87 (F): CA 62.090 62.090 59.625 2.465 RESID 87 (F): CB 39.310 39.310 39.836 -0.525 RESID 88 (Y): N 116.579 116.579 118.701 -2.122 RESID 88 (Y): HA 4.933 4.933 4.244 0.689 RESID 88 (Y): CA 61.333 61.333 58.931 2.402 RESID 88 (Y): CB 36.539 36.539 37.237 -0.698 RESID 89 (K): N 117.844 117.844 117.577 0.267 RESID 89 (K): HA 4.466 4.466 4.079 0.387 RESID 89 (K): CA 59.486 59.486 58.097 1.389 RESID 89 (K): CB 34.523 34.523 32.074 2.449 RESID 90 (I): N 110.972 110.972 109.448 1.524 RESID 90 (I): HA 4.181 4.181 4.119 0.062 RESID 90 (I): CA 60.516 60.516 61.424 -0.908 RESID 90 (I): CB 39.979 39.979 38.563 1.416 RESID 91 (H): N 118.555 118.555 120.146 -1.591 RESID 91 (H): HA 4.357 4.357 4.315 0.042 RESID 91 (H): CA 55.066 55.066 57.952 -2.886 RESID 91 (H): CB 29.756 29.756 30.636 -0.880 RESID 92 (Y): N 118.135 118.135 115.788 2.347 RESID 92 (Y): HA 4.131 4.131 4.347 -0.216 RESID 92 (Y): CA 58.627 58.627 58.215 0.412 RESID 92 (Y): CB 39.481 39.481 35.713 3.768 RESID 93 (L): N 123.572 123.572 115.992 7.580 RESID 93 (L): HA 4.104 4.104 4.654 -0.550 RESID 93 (L): CA 56.381 56.381 54.789 1.592 RESID 93 (L): CB 38.896 38.896 40.467 -1.571 RESID 94 (D): N 118.194 118.194 122.492 -4.298 RESID 94 (D): HA 4.940 4.940 4.342 0.598 RESID 94 (D): CA 56.235 56.235 57.150 -0.915 RESID 94 (D): CB 42.078 42.078 40.264 1.814 RESID 95 (T): N 104.844 104.844 112.842 -7.998 RESID 95 (T): HA 4.318 4.318 4.446 -0.128 RESID 95 (T): CA 60.756 60.756 62.934 -2.178 RESID 95 (T): CB 71.058 71.058 69.430 1.628 RESID 96 (T): N 116.785 116.785 116.096 0.689 RESID 96 (T): HA 5.129 5.129 4.808 0.321 RESID 96 (T): CA 60.762 60.762 60.831 -0.069 RESID 96 (T): CB 71.425 71.425 71.837 -0.412 RESID 97 (T): N 114.324 114.324 114.664 -0.340 RESID 97 (T): CA 60.383 60.383 59.600 0.783 RESID 97 (T): CB 70.415 70.415 69.908 0.507 RESID 98 (L): N 116.669 116.669 123.612 -6.943 RESID 98 (L): HA 4.250 4.250 3.966 0.284 RESID 98 (L): CA 54.914 54.914 55.358 -0.443 RESID 98 (L): CB 41.172 41.172 40.204 0.968 RESID 99 (I): N 122.921 122.921 123.395 -0.474 RESID 99 (I): HA 4.415 4.415 4.112 0.303 RESID 99 (I): CA 62.183 62.183 62.266 -0.083 RESID 99 (I): CB 40.252 40.252 38.670 1.582 RESID 100 (E): N 114.120 114.120 116.394 -2.274 RESID 100 (E): CA 52.910 52.910 53.649 -0.739 RESID 100 (E): CB 31.155 31.155 33.251 -2.096 RESID 101 (P): HA 4.952 4.952 3.756 1.196 RESID 101 (P): CA 53.312 53.312 62.277 -8.965 RESID 101 (P): CB 31.598 31.598 32.005 -0.407 RESID 102 (A): N 125.844 125.844 123.047 2.797 RESID 102 (A): HA 4.516 4.516 4.331 0.185 RESID 102 (A): CA 49.852 49.852 49.837 0.015 RESID 102 (A): CB 17.829 17.829 18.202 -0.373 RESID 103 (P): HA 4.283 4.283 4.287 -0.004 RESID 103 (P): CA 62.435 62.435 62.974 -0.539 RESID 103 (P): CB 32.145 32.145 32.131 0.014 RESID 104 (R): HA 4.004 4.004 4.149 -0.145 RESID 104 (R): CA 56.660 56.660 57.900 -1.240 RESID 106 (P): CA 57.867 57.867 63.245 -5.378 RESID 106 (P): CB 31.942 31.942 31.759 0.183 RESID 107 (S): N 121.197 121.197 113.414 7.783 RESID 107 (S): CA 61.772 61.772 58.579 3.193 RESID 107 (S): CB 63.234 63.234 62.638 0.596 RESID 109 (P): CA 62.638 62.638 62.211 0.427 RESID 109 (P): CB 30.970 30.970 32.695 -1.725 RESID 110 (M): N 120.729 120.729 120.258 0.471 RESID 110 (M): CA 55.310 55.310 54.995 0.315 RESID 110 (M): CB 32.202 32.202 33.791 -1.589 RESID 111 (G): N 110.164 110.164 111.780 -1.616 RESID 111 (G): CA 44.951 44.951 44.848 0.103 RESID 112 (S): N 116.751 116.751 115.225 1.526 RESID 112 (S): CA 55.948 55.948 58.760 -2.812 RESID 112 (S): CB 62.745 62.745 62.211 0.534 RESID 114 (S): N 119.093 119.093 115.858 3.235 RESID 114 (S): CA 58.005 58.005 58.797 -0.792 RESID 114 (S): CB 63.169 63.169 63.754 -0.585 RESID 115 (A): N 126.823 126.823 124.003 2.820 RESID 115 (A): CA 51.561 51.561 52.042 -0.481 RESID 115 (A): CB 17.714 17.714 18.521 -0.807 RESID 120 (T): N 113.858 113.858 119.982 -6.124 RESID 120 (T): CA 61.215 61.215 62.073 -0.858 RESID 120 (T): CB 69.508 69.508 68.954 0.554 RESID 121 (A): N 125.807 125.807 129.448 -3.641 RESID 121 (A): CA 52.281 52.281 52.099 0.182 RESID 121 (A): CB 18.623 18.623 19.227 -0.604 RESID 123 (D): N 120.411 120.411 123.524 -3.113 RESID 123 (D): CA 54.167 54.167 55.301 -1.134 RESID 123 (D): CB 40.695 40.695 41.792 -1.097 RESID 124 (N): N 118.149 118.149 116.859 1.290 RESID 124 (N): CA 52.771 52.771 52.561 0.210 RESID 124 (N): CB 38.304 38.304 39.542 -1.238 RESID 125 (L): N 121.358 121.358 122.551 -1.193 RESID 125 (L): CA 54.428 54.428 55.259 -0.831 RESID 125 (L): CB 41.350 41.350 40.903 0.447 RESID 126 (E): N 122.408 122.408 119.714 2.694 RESID 126 (E): CA 54.855 54.855 57.279 -2.424 RESID 126 (E): CB 30.472 30.472 31.241 -0.769 RESID 127 (Y): N 122.790 122.790 119.626 3.164 RESID 127 (Y): CA 56.528 56.528 56.939 -0.411 RESID 127 (Y): CB 40.982 40.982 39.656 1.326 RESID 128 (V): N 112.454 112.454 124.386 -11.932 RESID 128 (V): CA 57.940 57.940 60.491 -2.551 RESID 128 (V): CB 34.935 34.935 35.918 -0.983 RESID 129 (R): N 120.378 120.378 122.098 -1.720 RESID 129 (R): CA 52.534 52.534 53.959 -1.425 RESID 129 (R): CB 32.942 32.942 33.537 -0.595 RESID 130 (T): N 116.642 116.642 112.017 4.625 RESID 130 (T): CA 60.618 60.618 60.428 0.190 RESID 130 (T): CB 69.170 69.170 70.675 -1.505 RESID 131 (L): N 122.909 122.909 123.187 -0.278 RESID 131 (L): CA 55.122 55.122 55.495 -0.373 RESID 131 (L): CB 43.108 43.108 42.254 0.855 RESID 132 (Y): N 112.904 112.904 119.295 -6.391 RESID 132 (Y): CA 54.230 54.230 58.640 -4.410 RESID 132 (Y): CB 42.672 42.672 40.326 2.346 RESID 133 (D): N 118.068 118.068 120.296 -2.228 RESID 133 (D): CA 54.351 54.351 55.426 -1.075 RESID 133 (D): CB 41.241 41.241 39.891 1.350 RESID 134 (F): N 121.035 121.035 123.926 -2.891 RESID 134 (F): CA 52.552 52.552 54.958 -2.406 RESID 134 (F): CB 41.217 41.217 41.832 -0.615 RESID 137 (N): N 119.181 119.181 116.543 2.638 RESID 137 (N): CA 44.670 44.670 54.392 -9.723 RESID 138 (D): N 120.719 120.719 119.434 1.285 RESID 138 (D): CA 52.992 52.992 53.192 -0.200 RESID 139 (A): N 124.259 124.259 121.587 2.672 RESID 139 (A): CA 54.513 54.513 54.177 0.336 RESID 139 (A): CB 18.045 18.045 19.411 -1.366 RESID 140 (E): N 115.408 115.408 116.961 -1.553 RESID 140 (E): CA 56.181 56.181 57.242 -1.061 RESID 140 (E): CB 28.619 28.619 30.566 -1.947 RESID 141 (D): N 121.886 121.886 119.718 2.168 RESID 141 (D): CA 54.736 54.736 53.565 1.171 RESID 141 (D): CB 41.305 41.305 43.341 -2.036 RESID 142 (L): N 127.676 127.676 126.082 1.594 RESID 142 (L): CA 50.955 50.955 52.415 -1.460 RESID 142 (L): CB 42.343 42.343 44.031 -1.688 RESID 144 (F): N 114.466 114.466 120.735 -6.269 RESID 144 (F): CA 55.543 55.543 54.849 0.695 RESID 144 (F): CB 40.581 40.581 41.447 -0.866 RESID 145 (K): N 121.343 121.343 118.795 2.548 RESID 145 (K): CA 53.043 53.043 54.170 -1.127 RESID 145 (K): CB 33.804 33.804 36.023 -2.219 RESID 146 (K): N 123.398 123.398 120.506 2.892 RESID 146 (K): CA 57.883 57.883 56.476 1.407 RESID 146 (K): CB 32.008 32.008 30.076 1.932 RESID 148 (E): N 121.385 121.385 118.999 2.386 RESID 148 (E): CA 56.867 56.867 54.023 2.844 RESID 148 (E): CB 31.649 31.649 31.063 0.586 RESID 149 (I): N 120.191 120.191 120.262 -0.071 RESID 149 (I): CA 58.621 58.621 60.357 -1.736 RESID 149 (I): CB 36.952 36.952 39.877 -2.925 RESID 150 (L): N 126.835 126.835 126.357 0.478 RESID 150 (L): CA 51.967 51.967 52.893 -0.926 RESID 150 (L): CB 44.182 44.182 45.871 -1.689 RESID 152 (I): N 125.048 125.048 128.993 -3.945 RESID 152 (I): CA 58.331 58.331 59.978 -1.647 RESID 152 (I): CB 34.093 34.093 34.876 -0.783 RESID 154 (E): N 117.382 117.382 116.711 0.671 RESID 154 (E): CA 55.289 55.289 54.851 0.438 RESID 154 (E): CB 32.842 32.842 32.813 0.029 RESID 155 (K): N 121.274 121.274 123.581 -2.307 RESID 155 (K): CA 53.022 53.022 53.174 -0.152 RESID 155 (K): CB 32.663 32.663 33.510 -0.847 RESID 157 (E): CA 53.785 53.785 54.127 -0.342 RESID 157 (E): CB 32.685 32.685 32.025 0.660 RESID 158 (E): N 117.530 117.530 118.922 -1.392 RESID 158 (E): CA 59.044 59.044 57.558 1.486 RESID 158 (E): CB 29.706 29.706 29.980 -0.274 RESID 159 (Q): N 110.990 110.990 117.073 -6.083 RESID 159 (Q): CA 54.942 54.942 56.894 -1.952 RESID 159 (Q): CB 28.572 28.572 29.570 -0.998 RESID 160 (W): N 120.001 120.001 119.097 0.904 RESID 160 (W): CA 56.175 56.175 56.493 -0.318 RESID 160 (W): CB 31.796 31.796 32.775 -0.979 RESID 161 (W): N 120.704 120.704 120.592 0.112 RESID 161 (W): CA 51.889 51.889 54.718 -2.829 RESID 161 (W): CB 32.772 32.772 32.007 0.765 RESID 162 (S): N 115.780 115.780 119.696 -3.916 RESID 162 (S): CA 57.011 57.011 57.634 -0.623 RESID 162 (S): CB 63.948 63.948 62.545 1.403 RESID 163 (A): N 130.675 130.675 127.895 2.780 RESID 163 (A): CA 50.029 50.029 49.992 0.037 RESID 163 (A): CB 25.500 25.500 22.468 3.033 RESID 164 (R): N 117.594 117.594 119.472 -1.878 RESID 164 (R): CA 52.975 52.975 53.964 -0.989 RESID 164 (R): CB 34.260 34.260 31.370 2.890 RESID 165 (N): N 123.886 123.886 122.496 1.390 RESID 165 (N): CA 50.332 50.332 53.218 -2.886 RESID 165 (N): CB 39.487 39.487 39.929 -0.442 RESID 166 (K): N 118.469 118.469 118.915 -0.446 RESID 166 (K): CA 58.430 58.430 58.972 -0.542 RESID 166 (K): CB 30.918 30.918 32.214 -1.296 RESID 167 (D): N 118.177 118.177 117.451 0.726 RESID 167 (D): CA 54.212 54.212 55.323 -1.111 RESID 167 (D): CB 41.178 41.178 40.803 0.375 RESID 168 (G): N 107.922 107.922 105.724 2.198 RESID 168 (G): CA 44.783 44.783 44.638 0.145 RESID 169 (R): N 124.284 124.284 122.158 2.126 RESID 169 (R): CA 56.106 56.106 55.809 0.297 RESID 169 (R): CB 29.648 29.648 31.511 -1.863 RESID 171 (G): N 112.491 112.491 113.826 -1.335 RESID 171 (G): CA 45.361 45.361 44.508 0.853 RESID 172 (M): N 117.288 117.288 120.674 -3.386 RESID 172 (M): CA 53.536 53.536 54.401 -0.865 RESID 172 (M): CB 30.838 30.838 33.148 -2.309 RESID 173 (I): N 113.348 113.348 119.162 -5.814 RESID 173 (I): CA 56.284 56.284 57.849 -1.565 RESID 173 (I): CB 40.870 40.870 40.817 0.053 RESID 174 (P): CA 66.290 66.290 61.680 4.610 RESID 174 (P): CB 28.993 28.993 30.416 -1.423 RESID 175 (V): N 127.997 127.997 125.100 2.897 RESID 175 (V): CA 59.356 59.356 67.313 -7.957 RESID 177 (Y): N 115.832 115.832 114.879 0.953 RESID 177 (Y): CA 56.756 56.756 56.524 0.232 RESID 177 (Y): CB 37.507 37.507 38.717 -1.210 RESID 178 (V): N 111.416 111.416 115.751 -4.335 RESID 178 (V): CA 58.307 58.307 59.555 -1.248 RESID 178 (V): CB 34.602 34.602 34.404 0.198 RESID 179 (E): N 118.608 118.608 120.664 -2.056 RESID 179 (E): CA 53.114 53.114 55.623 -2.509 RESID 179 (E): CB 32.712 32.712 30.307 2.405 RESID 180 (K): N 124.230 124.230 121.585 2.645 RESID 180 (K): CA 57.318 57.318 57.092 0.226 RESID 180 (K): CB 31.675 31.675 32.325 -0.650 RESID 181 (L): N 125.291 125.291 126.719 -1.428 RESID 181 (L): CA 54.470 54.470 57.081 -2.611 RESID 181 (L): CB 41.625 41.625 43.137 -1.512 RESID 182 (V): N 123.378 123.378 113.778 9.600 RESID 182 (V): CA 61.613 61.613 61.478 0.135 RESID 182 (V): CB 32.085 32.085 30.871 1.214 RESID 183 (R): N 125.862 125.862 122.055 3.807 RESID 183 (R): CA 57.801 57.801 55.617 2.184 RESID 183 (R): CB 30.091 30.091 31.043 -0.952 RESID 185 (S): N 116.511 116.511 117.191 -0.680 RESID 185 (S): CA 58.428 58.428 57.055 1.373 RESID 185 (S): CB 69.737 69.737 62.647 7.090 RESID 190 (H): CA 54.229 54.229 56.191 -1.962 RESID 190 (H): CB 35.112 35.112 30.758 4.354 RESID 191 (G): N 109.535 109.535 108.957 0.578 RESID 191 (G): CA 45.227 45.227 45.099 0.128 RESID 192 (N): N 118.891 118.891 118.329 0.562 RESID 192 (N): HA 4.312 4.312 4.842 -0.530 RESID 192 (N): CA 57.787 57.787 52.631 5.156 RESID 193 (R): N 120.781 120.781 121.728 -0.947 RESID 197 (S): HA 4.382 4.382 4.071 0.311 RESID 197 (S): CA 58.661 58.661 60.423 -1.762 RESID 197 (S): CB 62.966 62.966 62.419 0.547 RESID 198 (Y): N 121.459 121.459 124.646 -3.187 RESID 198 (Y): HA 4.544 4.544 4.503 0.041 RESID 198 (Y): CA 58.061 58.061 58.607 -0.546 RESID 198 (Y): CB 38.732 38.732 38.077 0.655 RESID 199 (G): N 110.072 110.072 111.615 -1.543 RESID 199 (G): CA 45.218 45.218 45.211 0.007 RESID 200 (I): N 121.539 121.539 123.543 -2.004 RESID 200 (I): CA 58.102 58.102 58.137 -0.035 RESID 200 (I): CB 37.760 37.760 39.484 -1.724 RESID 201 (P): CA 53.893 53.893 62.980 -9.087 RESID 201 (P): CB 29.042 29.042 31.932 -2.890 RESID 202 (E): N 122.461 122.461 122.017 0.444 RESID 202 (E): CA 62.490 62.490 55.879 6.611 RESID 202 (E): CB 31.170 31.170 30.671 0.499 RESID 203 (P): CA 62.803 62.803 63.022 -0.219 RESID 203 (P): CB 31.220 31.220 32.202 -0.982 RESID 204 (A): N 123.314 123.314 125.735 -2.421 RESID 204 (A): HA 4.182 4.182 4.267 -0.085 RESID 204 (A): CA 52.675 52.675 51.850 0.825 RESID 204 (A): CB 19.451 19.451 19.657 -0.206 RESID 205 (H): N 117.874 117.874 119.392 -1.518 RESID 209 (Q): N 119.785 119.785 120.794 -1.009 RESID 209 (Q): CA 61.474 61.474 54.795 6.678 RESID 209 (Q): CB 32.039 32.039 29.235 2.804 RESID 210 (P): HA 4.338 4.338 4.399 -0.061 RESID 210 (P): CA 63.538 63.538 64.265 -0.727 RESID 211 (Q): N 119.284 119.284 115.459 3.825 RESID 211 (Q): HA 4.377 4.377 4.791 -0.414 RESID 211 (Q): CA 55.859 55.859 55.048 0.811 RESID 211 (Q): CB 29.577 29.577 29.512 0.065 RESID 212 (T): CB 69.890 69.890 69.079 0.811 RESID 213 (T): N 108.487 108.487 119.214 -10.727 RESID 213 (T): CA 61.236 61.236 60.821 0.415 RESID 213 (T): CB 69.091 69.091 70.470 -1.379 RESID 214 (T): N 119.432 119.432 118.272 1.160 RESID 214 (T): CA 59.425 59.425 61.520 -2.095 RESID 214 (T): CB 69.251 69.251 68.563 0.688 RESID 215 (P): HA 4.361 4.361 4.641 -0.280 RESID 215 (P): CA 63.320 63.320 63.298 0.021 RESID 215 (P): CB 31.918 31.918 32.309 -0.391 RESID 216 (L): N 121.605 121.605 119.947 1.658 RESID 216 (L): CA 52.203 52.203 57.841 -5.638 RESID 216 (L): CB 42.451 42.451 39.295 3.156 RESID 217 (P): HA 4.398 4.398 4.485 -0.087 RESID 217 (P): CA 62.984 62.984 62.974 0.010 RESID 217 (P): CB 31.968 31.968 29.802 2.166 RESID 218 (A): N 124.044 124.044 120.876 3.168 RESID 218 (A): HA 4.309 4.309 4.401 -0.092 RESID 218 (A): CA 52.379 52.379 50.926 1.453 RESID 218 (A): CB 19.245 19.245 22.029 -2.784 RESID 219 (V): N 118.897 118.897 118.580 0.317 RESID 219 (V): HA 4.142 4.142 4.093 0.049 RESID 219 (V): CA 62.102 62.102 63.156 -1.054 RESID 219 (V): CB 32.923 32.923 32.796 0.127 RESID 220 (S): N 119.045 119.045 115.286 3.759 RESID 220 (S): HA 4.435 4.435 4.779 -0.344 RESID 220 (S): CA 58.436 58.436 57.119 1.317 RESID 220 (S): CB 63.938 63.938 63.335 0.603 RESID 221 (G): N 110.998 110.998 113.125 -2.127 RESID 221 (G): CA 45.286 45.286 44.254 1.032 RESID 222 (S): N 115.516 115.516 115.441 0.075 RESID 222 (S): HA 4.763 4.763 4.387 0.376 RESID 222 (S): CA 56.407 56.407 60.917 -4.510 RESID 222 (S): CB 64.090 64.090 62.207 1.883 RESID 223 (P): HA 4.417 4.417 4.464 -0.047 RESID 223 (P): CA 63.805 63.805 63.467 0.338 RESID 223 (P): CB 32.081 32.081 32.146 -0.065 RESID 224 (G): N 109.177 109.177 107.626 1.551 RESID 224 (G): CA 45.182 45.182 44.749 0.433 RESID 225 (A): N 123.624 123.624 123.990 -0.366 RESID 225 (A): CA 51.878 51.878 51.964 -0.086 RESID 225 (A): CB 19.169 19.169 18.808 0.361 RESID 226 (A): N 123.209 123.209 126.850 -3.641 RESID 226 (A): HA 4.350 4.350 4.486 -0.136 RESID 226 (A): CA 52.535 52.535 52.923 -0.388 RESID 226 (A): CB 19.171 19.171 19.581 -0.410 RESID 227 (I): N 120.082 120.082 117.601 2.481 RESID 227 (I): HA 4.177 4.177 4.414 -0.237 RESID 227 (I): CA 61.018 61.018 60.740 0.278 RESID 227 (I): CB 38.872 38.872 40.606 -1.734 RESID 228 (T): N 117.201 117.201 121.138 -3.937 RESID 228 (T): HA 4.187 4.187 4.822 -0.635 RESID 228 (T): CA 57.639 57.639 58.871 -1.232 RESID 228 (T): CB 69.945 69.945 69.557 0.388 RESID 229 (P): HA 4.409 4.409 4.602 -0.193 RESID 229 (P): CA 62.815 62.815 62.642 0.173 RESID 229 (P): CB 32.179 32.179 32.035 0.144 RESID 230 (L): N 123.595 123.595 126.812 -3.217 RESID 230 (L): HA 4.595 4.595 4.758 -0.163 RESID 230 (L): CA 53.030 53.030 55.429 -2.399 RESID 230 (L): CB 41.725 41.725 41.062 0.663 RESID 231 (P): HA 4.424 4.424 4.494 -0.070 RESID 231 (P): CA 63.144 63.144 64.049 -0.905 RESID 231 (P): CB 32.082 32.082 31.299 0.784 RESID 232 (S): N 115.140 115.140 114.515 0.625 RESID 232 (S): HA 4.492 4.492 4.189 0.303 RESID 232 (S): CA 58.152 58.152 59.674 -1.522 RESID 232 (S): CB 64.017 64.017 62.710 1.307 RESID 233 (T): N 115.138 115.138 112.310 2.828 RESID 233 (T): HA 4.403 4.403 4.571 -0.168 RESID 233 (T): CA 61.889 61.889 60.658 1.231 RESID 233 (T): CB 69.451 69.451 71.001 -1.550 RESID 234 (Q): N 122.022 122.022 121.900 0.122 RESID 234 (Q): HA 4.295 4.295 4.114 0.181 RESID 234 (Q): CA 56.382 56.382 56.658 -0.276 RESID 234 (Q): CB 29.506 29.506 28.774 0.732 RESID 235 (N): N 119.590 119.590 117.866 1.724 RESID 235 (N): HA 4.775 4.775 4.290 0.485 RESID 235 (N): CA 53.191 53.191 54.444 -1.253 RESID 235 (N): CB 39.307 39.307 35.613 3.694 RESID 236 (G): N 109.407 109.407 111.645 -2.238 RESID 236 (G): CA 44.727 44.727 43.855 0.873 RESID 237 (P): HA 4.398 4.398 4.110 0.288 RESID 237 (P): CA 62.860 62.860 61.977 0.883 RESID 237 (P): CB 32.417 32.417 32.503 -0.086 RESID 238 (V): N 120.579 120.579 120.010 0.569 RESID 238 (V): HA 4.195 4.195 3.830 0.365 RESID 238 (V): CA 61.173 61.173 62.617 -1.444 RESID 238 (V): CB 34.301 34.301 31.260 3.041 RESID 239 (F): N 123.541 123.541 125.881 -2.340 RESID 239 (F): HA 5.488 5.488 5.385 0.103 RESID 239 (F): CA 57.022 57.022 56.100 0.922 RESID 239 (F): CB 42.509 42.509 40.965 1.544 RESID 240 (A): N 120.910 120.910 125.582 -4.672 RESID 240 (A): HA 5.246 5.246 5.472 -0.226 RESID 240 (A): CA 50.223 50.223 50.351 -0.128 RESID 240 (A): CB 23.672 23.672 22.352 1.321 RESID 241 (K): N 121.243 121.243 124.575 -3.332 RESID 241 (K): HA 5.381 5.381 4.653 0.728 RESID 241 (K): CA 53.648 53.648 54.587 -0.939 RESID 241 (K): CB 35.387 35.387 33.191 2.196 RESID 242 (A): N 126.865 126.865 130.583 -3.718 RESID 242 (A): HA 4.777 4.777 4.503 0.274 RESID 242 (A): CA 52.722 52.722 51.801 0.921 RESID 242 (A): CB 19.246 19.246 18.836 0.410 RESID 243 (I): N 118.787 118.787 117.135 1.652 RESID 243 (I): HA 4.454 4.454 4.344 0.110 RESID 243 (I): CA 60.613 60.613 61.157 -0.544 RESID 243 (I): CB 39.232 39.232 38.097 1.135 RESID 244 (Q): N 121.635 121.635 119.639 1.996 RESID 244 (Q): HA 4.283 4.283 4.440 -0.157 RESID 244 (Q): CA 54.750 54.750 54.405 0.345 RESID 244 (Q): CB 32.262 32.262 32.958 -0.696 RESID 245 (K): N 124.348 124.348 123.739 0.609 RESID 245 (K): HA 3.962 3.962 4.225 -0.263 RESID 245 (K): CA 56.413 56.413 56.700 -0.287 RESID 245 (K): CB 33.822 33.822 32.158 1.664 RESID 246 (R): N 127.188 127.188 127.188 0.000 RESID 246 (R): HA 4.662 4.662 4.523 0.139 RESID 246 (R): CA 56.006 56.006 54.465 1.541 RESID 246 (R): CB 32.987 32.987 29.395 3.591 RESID 247 (V): HA 4.518 4.518 4.495 0.023 RESID 247 (V): CA 59.559 59.559 58.905 0.654 RESID 248 (P): HA 4.329 4.329 4.440 -0.111 RESID 248 (P): CA 62.064 62.064 62.235 -0.171 RESID 248 (P): CB 33.002 33.002 32.622 0.380 RESID 249 (C): HA 4.260 4.260 4.438 -0.178 RESID 249 (C): CA 55.886 55.886 57.726 -1.840 RESID 249 (C): CB 34.146 34.146 30.801 3.345 RESID 250 (A): HA 3.927 3.927 4.075 -0.148 RESID 250 (A): CA 54.881 54.881 54.822 0.059 RESID 250 (A): CB 18.442 18.442 18.511 -0.069 RESID 251 (Y): N 110.680 110.680 109.500 1.180 RESID 251 (Y): HA 4.490 4.490 4.754 -0.264 RESID 251 (Y): CA 56.770 56.770 54.176 2.594 RESID 251 (Y): CB 37.208 37.208 37.956 -0.748 RESID 252 (D): N 121.861 121.861 121.435 0.426 RESID 252 (D): HA 4.760 4.760 4.924 -0.164 RESID 252 (D): CA 52.807 52.807 53.391 -0.584 RESID 252 (D): CB 40.449 40.449 40.686 -0.237 RESID 253 (K): N 123.166 123.166 122.283 0.883 RESID 253 (K): HA 4.265 4.265 4.370 -0.105 RESID 253 (K): CA 57.598 57.598 57.415 0.183 RESID 253 (K): CB 32.102 32.102 32.986 -0.884 RESID 254 (T): N 108.359 108.359 111.253 -2.894 RESID 254 (T): HA 4.514 4.514 4.307 0.207 RESID 254 (T): CA 61.588 61.588 61.390 0.198 RESID 254 (T): CB 69.820 69.820 68.353 1.467 RESID 255 (A): N 124.773 124.773 124.556 0.217 RESID 255 (A): HA 4.511 4.511 4.862 -0.351 RESID 255 (A): CA 51.921 51.921 50.661 1.260 RESID 255 (A): CB 20.296 20.296 19.805 0.491 RESID 256 (L): N 124.291 124.291 125.392 -1.101 RESID 256 (L): HA 4.328 4.328 4.478 -0.150 RESID 256 (L): CA 54.102 54.102 54.233 -0.131 RESID 256 (L): CB 44.665 44.665 43.954 0.711 RESID 257 (A): N 129.605 129.605 127.736 1.869 RESID 257 (A): HA 4.446 4.446 4.834 -0.388 RESID 257 (A): CA 51.731 51.731 51.525 0.206 RESID 257 (A): CB 19.140 19.140 18.881 0.259 RESID 258 (L): N 119.314 119.314 124.978 -5.664 RESID 258 (L): HA 4.783 4.783 4.667 0.116 RESID 258 (L): CA 53.748 53.748 53.648 0.100 RESID 258 (L): CB 46.415 46.415 46.083 0.333 RESID 259 (E): N 123.840 123.840 118.527 5.313 RESID 259 (E): HA 4.437 4.437 4.485 -0.048 RESID 259 (E): CA 53.556 53.556 54.798 -1.242 RESID 259 (E): CB 31.199 31.199 34.034 -2.835 RESID 260 (V): N 122.142 122.142 123.226 -1.084 RESID 260 (V): HA 2.925 2.925 4.040 -1.115 RESID 260 (V): CA 65.971 65.971 63.418 2.553 RESID 260 (V): CB 30.788 30.788 31.462 -0.674 RESID 261 (G): N 116.007 116.007 116.914 -0.907 RESID 261 (G): CA 44.670 44.670 44.593 0.077 RESID 262 (D): N 121.962 121.962 120.681 1.281 RESID 262 (D): HA 4.410 4.410 5.012 -0.602 RESID 262 (D): CA 55.989 55.989 52.395 3.594 RESID 262 (D): CB 41.819 41.819 43.295 -1.476 RESID 263 (I): N 121.474 121.474 123.383 -1.909 RESID 263 (I): HA 4.691 4.691 4.666 0.025 RESID 263 (I): CA 60.106 60.106 58.893 1.213 RESID 263 (I): CB 36.987 36.987 37.805 -0.818 RESID 264 (V): N 128.739 128.739 129.814 -1.075 RESID 264 (V): HA 4.338 4.338 4.085 0.253 RESID 264 (V): CA 60.119 60.119 61.555 -1.436 RESID 264 (V): CB 34.541 34.541 31.637 2.904 RESID 265 (K): N 128.128 128.128 128.746 -0.618 RESID 265 (K): HA 4.343 4.343 4.749 -0.406 RESID 265 (K): CA 55.549 55.549 55.342 0.207 RESID 265 (K): CB 33.148 33.148 32.150 0.998 RESID 266 (V): N 129.602 129.602 127.070 2.532 RESID 266 (V): HA 4.316 4.316 4.345 -0.029 RESID 266 (V): CA 63.648 63.648 61.383 2.265 RESID 266 (V): CB 31.499 31.499 33.894 -2.395 RESID 267 (T): N 120.014 120.014 124.445 -4.431 RESID 267 (T): HA 4.297 4.297 4.405 -0.108 RESID 267 (T): CA 62.574 62.574 64.174 -1.600 RESID 267 (T): CB 68.707 68.707 69.385 -0.678 RESID 268 (R): N 120.869 120.869 122.767 -1.898 RESID 268 (R): HA 4.257 4.257 4.601 -0.344 RESID 268 (R): CA 57.117 57.117 55.178 1.939 RESID 268 (R): CB 33.829 33.829 32.668 1.161 RESID 269 (M): N 125.443 125.443 124.847 0.596 RESID 269 (M): HA 3.196 3.196 4.596 -1.400 RESID 269 (M): CA 53.970 53.970 54.526 -0.556 RESID 269 (M): CB 32.676 32.676 35.414 -2.738 RESID 270 (N): N 119.118 119.118 121.339 -2.221 RESID 270 (N): HA 4.634 4.634 5.019 -0.385 RESID 270 (N): CA 53.644 53.644 52.356 1.288 RESID 270 (N): CB 39.845 39.845 40.375 -0.530 RESID 271 (I): N 122.517 122.517 117.761 4.756 RESID 271 (I): HA 4.108 4.108 4.280 -0.172 RESID 271 (I): CA 62.604 62.604 59.819 2.784 RESID 271 (I): CB 38.198 38.198 38.393 -0.195 RESID 272 (N): HA 4.527 4.527 4.729 -0.202 RESID 272 (N): CA 53.225 53.225 53.062 0.163 RESID 272 (N): CB 37.565 37.565 39.391 -1.826 RESID 273 (G): N 107.075 107.075 109.457 -2.382 RESID 273 (G): CA 45.635 45.635 45.279 0.356 RESID 274 (Q): N 120.689 120.689 122.958 -2.269 RESID 274 (Q): HA 4.551 4.551 4.213 0.338 RESID 274 (Q): CA 54.556 54.556 55.895 -1.339 RESID 274 (Q): CB 28.572 28.572 28.400 0.172 RESID 275 (W): N 125.527 125.527 124.674 0.853 RESID 275 (W): HA 4.853 4.853 4.590 0.263 RESID 275 (W): CA 54.454 54.454 54.620 -0.166 RESID 275 (W): CB 32.069 32.069 30.128 1.941 RESID 276 (E): N 119.052 119.052 121.248 -2.196 RESID 276 (E): HA 5.190 5.190 5.535 -0.345 RESID 276 (E): CA 54.288 54.288 54.935 -0.647 RESID 276 (E): CB 33.643 33.643 32.001 1.642 RESID 277 (G): N 111.446 111.446 113.205 -1.759 RESID 277 (G): CA 46.723 46.723 44.054 2.668 RESID 278 (E): N 117.774 117.774 122.456 -4.682 RESID 278 (E): HA 5.761 5.761 4.834 0.927 RESID 278 (E): CA 54.131 54.131 56.127 -1.996 RESID 278 (E): CB 34.534 34.534 30.375 4.159 RESID 279 (V): N 123.844 123.844 124.148 -0.304 RESID 279 (V): HA 4.457 4.457 4.216 0.240 RESID 279 (V): CA 61.400 61.400 62.728 -1.328 RESID 279 (V): CB 34.674 34.674 33.433 1.241 RESID 280 (N): N 126.059 126.059 120.393 5.666 RESID 280 (N): HA 4.426 4.426 4.798 -0.372 RESID 280 (N): CA 54.415 54.415 52.913 1.502 RESID 280 (N): CB 37.888 37.888 36.665 1.223 RESID 281 (G): N 104.651 104.651 108.858 -4.207 RESID 281 (G): CA 45.638 45.638 46.261 -0.623 RESID 282 (R): N 122.578 122.578 117.553 5.025 RESID 282 (R): HA 4.587 4.587 4.656 -0.069 RESID 282 (R): CA 55.271 55.271 54.254 1.017 RESID 282 (R): CB 31.757 31.757 34.283 -2.526 RESID 283 (K): N 121.650 121.650 121.505 0.145 RESID 283 (K): HA 5.564 5.564 5.530 0.034 RESID 283 (K): CA 54.693 54.693 54.797 -0.104 RESID 283 (K): CB 36.040 36.040 34.992 1.048 RESID 284 (G): CA 46.011 46.011 45.201 0.810 RESID 285 (L): N 119.679 119.679 122.077 -2.398 RESID 285 (L): HA 5.718 5.718 5.552 0.166 RESID 285 (L): CA 53.656 53.656 53.941 -0.285 RESID 285 (L): CB 44.813 44.813 42.782 2.031 RESID 286 (F): N 118.836 118.836 121.745 -2.909 RESID 286 (F): HA 4.991 4.991 5.074 -0.083 RESID 286 (F): CA 55.362 55.362 54.104 1.258 RESID 286 (F): CB 38.787 38.787 39.754 -0.967 RESID 287 (P): HA 4.757 4.757 4.402 0.355 RESID 287 (P): CA 61.416 61.416 61.597 -0.181 RESID 287 (P): CB 31.718 31.718 31.436 0.283 RESID 288 (F): HA 3.384 3.384 4.058 -0.674 RESID 288 (F): CA 59.474 59.474 60.177 -0.703 RESID 288 (F): CB 34.987 34.987 37.556 -2.568 RESID 289 (T): N 107.955 107.955 109.102 -1.147 RESID 289 (T): HA 3.589 3.589 3.913 -0.324 RESID 289 (T): CA 62.243 62.243 64.042 -1.799 RESID 289 (T): CB 69.485 69.485 68.397 1.087 RESID 290 (H): N 119.228 119.228 118.067 1.161 RESID 290 (H): HA 4.196 4.196 4.761 -0.565 RESID 290 (H): CA 57.635 57.635 56.616 1.019 RESID 290 (H): CB 30.329 30.329 31.411 -1.082 RESID 291 (V): N 110.180 110.180 113.059 -2.879 RESID 291 (V): HA 5.432 5.432 5.118 0.314 RESID 291 (V): CA 58.301 58.301 58.516 -0.214 RESID 291 (V): CB 36.124 36.124 35.456 0.668 RESID 292 (K): N 119.426 119.426 120.652 -1.226 RESID 292 (K): HA 4.857 4.857 4.737 0.120 RESID 292 (K): CA 54.647 54.647 54.754 -0.107 RESID 292 (K): CB 36.066 36.066 36.198 -0.132 RESID 293 (I): N 128.690 128.690 126.008 2.682 RESID 293 (I): HA 4.509 4.509 4.485 0.024 RESID 293 (I): CA 62.563 62.563 61.225 1.338 RESID 293 (I): CB 38.076 38.076 36.506 1.570 RESID 294 (F): N 126.639 126.639 127.048 -0.409 RESID 294 (F): HA 4.898 4.898 4.886 0.012 RESID 294 (F): CA 56.335 56.335 55.659 0.676 RESID 294 (F): CB 41.872 41.872 40.245 1.627 RESID 295 (D): N 122.972 122.972 121.135 1.837 RESID 295 (D): HA 4.980 4.980 4.770 0.210 RESID 295 (D): CA 51.109 51.109 52.095 -0.986 RESID 295 (D): CB 42.157 42.157 41.123 1.034 RESID 296 (P): HA 4.415 4.415 4.146 0.269 RESID 296 (P): CA 63.547 63.547 63.352 0.195 RESID 296 (P): CB 32.118 32.118 32.211 -0.093 RESID 297 (Q): N 120.700 120.700 119.378 1.322 RESID 297 (Q): HA 4.274 4.274 4.387 -0.113 RESID 297 (Q): CA 56.427 56.427 54.998 1.429 RESID 297 (Q): CB 29.292 29.292 27.778 1.514 RESID 298 (N): HA 4.987 4.987 4.721 0.266 RESID 298 (N): CA 50.948 50.948 52.742 -1.794 RESID 299 (P): CA 63.406 63.406 63.535 -0.129 RESID 299 (P): CB 31.421 31.421 32.613 -1.192 RESID 300 (D): N 119.529 119.529 119.887 -0.358 RESID 300 (D): CA 54.178 54.178 56.432 -2.254 RESID 300 (D): CB 40.661 40.661 40.898 -0.237 RESID 301 (E): N 120.443 120.443 114.532 5.911 RESID 301 (E): CA 56.188 56.188 55.932 0.256 RESID 301 (E): CB 29.507 29.507 28.645 0.862 N HA C CA CB H RESID 3 (S): ----- 0.032 ----- -1.135 0.133 ----- RESID 4 (A): 1.306 -0.090 ----- 0.219 1.352 ----- RESID 5 (R): -1.789 -0.096 ----- 1.738 0.251 ----- RESID 6 (F): -3.387 -0.033 ----- 1.017 0.243 ----- RESID 7 (D): 2.832 0.316 ----- -2.154 -1.455 ----- RESID 8 (S): ----- -0.723 ----- 3.583 ----- ----- RESID 9 (S): -0.434 -0.268 ----- 1.063 0.004 ----- RESID 10 (D): -0.923 0.139 ----- -1.059 0.307 ----- RESID 11 (R): 3.665 ----- ----- -0.614 0.245 ----- RESID 12 (S): 0.225 0.490 ----- 1.337 0.686 ----- RESID 13 (A): -0.617 -0.159 ----- 0.260 -0.693 ----- RESID 14 (W): -4.979 0.199 ----- -0.175 1.557 ----- RESID 15 (Y): -1.284 0.639 ----- -1.855 -1.736 ----- RESID 16 (M): 0.845 0.034 ----- -0.401 8.025 ----- RESID 17 (G): -2.903 ----- ----- 0.288 ----- ----- RESID 18 (P): ----- 0.178 ----- -0.018 -1.370 ----- RESID 19 (V): 3.634 -0.347 ----- 1.812 -2.469 ----- RESID 20 (S): 7.576 -0.436 ----- 0.677 0.058 ----- RESID 21 (R): 0.876 ----- ----- 0.211 0.249 ----- RESID 22 (Q): -0.574 -0.075 ----- -0.088 1.321 ----- RESID 23 (E): 1.682 0.061 ----- 0.120 2.357 ----- RESID 24 (A): 0.774 -0.154 ----- 0.193 -0.288 ----- RESID 25 (Q): -1.488 -0.115 ----- 0.853 0.828 ----- RESID 26 (T): 0.895 -0.302 ----- 2.349 0.077 ----- RESID 27 (R): 0.422 -0.258 ----- 0.926 -0.458 ----- RESID 28 (L): -2.091 -0.193 ----- 1.607 1.821 ----- RESID 29 (Q): 0.380 -0.268 ----- 1.073 -0.349 ----- RESID 30 (G): 1.101 ----- ----- 0.239 ----- ----- RESID 31 (Q): -1.621 0.174 ----- -2.158 0.539 ----- RESID 32 (R): 2.761 -0.018 ----- 0.193 -0.193 ----- RESID 33 (H): -1.853 0.015 ----- -1.636 -0.775 ----- RESID 34 (G): -2.434 ----- ----- 0.991 ----- ----- RESID 35 (M): 2.693 0.034 ----- -1.270 -1.216 ----- RESID 36 (F): 7.420 0.340 ----- -0.136 2.664 ----- RESID 37 (L): -1.893 -0.604 ----- 0.933 -1.110 ----- RESID 38 (V): -1.083 0.441 ----- 0.001 0.510 ----- RESID 39 (R): -3.548 0.322 ----- -0.825 2.143 ----- RESID 40 (D): 1.559 -0.254 ----- -0.646 -1.461 ----- RESID 41 (S): -4.750 -0.119 ----- -0.056 0.184 ----- RESID 42 (S): 2.316 -0.072 ----- 1.007 0.908 ----- RESID 43 (T): ----- -0.383 ----- 1.606 -0.969 ----- RESID 44 (C): ----- 0.270 ----- -4.059 11.254 ----- RESID 45 (P): ----- -0.021 ----- -0.184 0.986 ----- RESID 46 (G): 0.605 ----- ----- 0.401 ----- ----- RESID 47 (D): -0.835 0.117 ----- -0.091 -0.645 ----- RESID 48 (Y): 1.942 0.091 ----- 0.019 0.226 ----- RESID 49 (V): -0.347 0.286 ----- -0.915 1.137 ----- RESID 50 (L): -1.442 -0.041 ----- -0.468 1.959 ----- RESID 51 (S): 2.229 0.532 ----- 1.643 1.537 ----- RESID 52 (V): -4.676 0.515 ----- -0.784 2.108 ----- RESID 53 (S): -1.201 -0.458 ----- 0.263 -0.334 ----- RESID 54 (E): 4.947 -0.141 ----- 0.823 -0.133 ----- RESID 55 (N): 8.574 -0.013 ----- -1.055 -0.031 ----- RESID 56 (S): -2.175 -0.598 ----- -0.433 -4.013 ----- RESID 57 (R): 2.993 0.253 ----- -2.621 -0.097 ----- RESID 58 (V): 2.669 -0.059 ----- 1.114 0.265 ----- RESID 59 (S): 1.513 -0.021 ----- -0.304 2.348 ----- RESID 60 (H): -5.371 0.339 ----- -0.202 3.809 ----- RESID 61 (Y): 1.723 -0.294 ----- 0.908 1.639 ----- RESID 62 (I): 1.576 0.015 ----- -0.005 -1.109 ----- RESID 63 (I): -0.266 0.294 ----- -0.178 1.673 ----- RESID 64 (N): -3.722 -0.326 ----- 0.028 1.256 ----- RESID 65 (S): 2.971 0.092 ----- -0.108 -0.823 ----- RESID 66 (L): -2.140 -0.088 ----- 0.818 -0.182 ----- RESID 68 (N): ----- -0.230 ----- 0.358 -0.810 ----- RESID 69 (R): -4.573 0.110 ----- 0.013 -1.261 ----- RESID 70 (R): 0.676 -0.315 ----- 1.599 -1.440 ----- RESID 71 (F): -0.640 -0.279 ----- 0.451 1.057 ----- RESID 72 (K): -1.976 0.429 ----- -0.215 2.367 ----- RESID 73 (I): -4.908 0.029 ----- -0.843 2.477 ----- RESID 74 (G): -0.738 ----- ----- 2.148 ----- ----- RESID 75 (D): 4.597 0.532 ----- -2.931 1.007 ----- RESID 76 (Q): -1.391 ----- ----- -0.568 3.795 ----- RESID 77 (E): -2.029 ----- ----- -0.667 2.939 ----- RESID 78 (F): -6.644 0.069 ----- 0.550 5.216 ----- RESID 79 (D): 1.241 0.019 ----- 0.604 0.712 ----- RESID 80 (H): -1.737 -0.048 ----- -0.698 1.509 ----- RESID 81 (L): -0.601 -0.320 ----- -0.763 -0.570 ----- RESID 82 (P): ----- -0.373 ----- 3.048 0.696 ----- RESID 83 (A): 2.613 -0.396 ----- 1.386 -0.977 ----- RESID 84 (L): 5.510 -1.124 ----- 1.130 1.570 ----- RESID 85 (L): -1.637 -0.330 ----- -0.463 0.039 ----- RESID 86 (E): -0.255 -0.544 ----- 1.353 -0.102 ----- RESID 87 (F): 1.644 -0.170 ----- 2.465 -0.525 ----- RESID 88 (Y): -2.122 0.689 ----- 2.402 -0.698 ----- RESID 89 (K): 0.267 0.387 ----- 1.389 2.449 ----- RESID 90 (I): 1.524 0.062 ----- -0.908 1.416 ----- RESID 91 (H): -1.591 0.042 ----- -2.886 -0.880 ----- RESID 92 (Y): 2.347 -0.216 ----- 0.412 3.768 ----- RESID 93 (L): 7.580 -0.550 ----- 1.592 -1.571 ----- RESID 94 (D): -4.298 0.598 ----- -0.915 1.814 ----- RESID 95 (T): -7.998 -0.128 ----- -2.178 1.628 ----- RESID 96 (T): 0.689 0.321 ----- -0.069 -0.412 ----- RESID 97 (T): -0.340 ----- ----- 0.783 0.507 ----- RESID 98 (L): -6.943 0.284 ----- -0.443 0.968 ----- RESID 99 (I): -0.474 0.303 ----- -0.083 1.582 ----- RESID 100 (E): -2.274 ----- ----- -0.739 -2.096 ----- RESID 101 (P): ----- 1.196 ----- -8.965 -0.407 ----- RESID 102 (A): 2.797 0.185 ----- 0.015 -0.373 ----- RESID 103 (P): ----- -0.004 ----- -0.539 0.014 ----- RESID 104 (R): ----- -0.145 ----- -1.240 ----- ----- RESID 106 (P): ----- ----- ----- -5.378 0.183 ----- RESID 107 (S): 7.783 ----- ----- 3.193 0.596 ----- RESID 109 (P): ----- ----- ----- 0.427 -1.725 ----- RESID 110 (M): 0.471 ----- ----- 0.315 -1.589 ----- RESID 111 (G): -1.616 ----- ----- 0.103 ----- ----- RESID 112 (S): 1.526 ----- ----- -2.812 0.534 ----- RESID 114 (S): 3.235 ----- ----- -0.792 -0.585 ----- RESID 115 (A): 2.820 ----- ----- -0.481 -0.807 ----- RESID 120 (T): -6.124 ----- ----- -0.858 0.554 ----- RESID 121 (A): -3.641 ----- ----- 0.182 -0.604 ----- RESID 123 (D): -3.113 ----- ----- -1.134 -1.097 ----- RESID 124 (N): 1.290 ----- ----- 0.210 -1.238 ----- RESID 125 (L): -1.193 ----- ----- -0.831 0.447 ----- RESID 126 (E): 2.694 ----- ----- -2.424 -0.769 ----- RESID 127 (Y): 3.164 ----- ----- -0.411 1.326 ----- RESID 128 (V): -11.932 ----- ----- -2.551 -0.983 ----- RESID 129 (R): -1.720 ----- ----- -1.425 -0.595 ----- RESID 130 (T): 4.625 ----- ----- 0.190 -1.505 ----- RESID 131 (L): -0.278 ----- ----- -0.373 0.855 ----- RESID 132 (Y): -6.391 ----- ----- -4.410 2.346 ----- RESID 133 (D): -2.228 ----- ----- -1.075 1.350 ----- RESID 134 (F): -2.891 ----- ----- -2.406 -0.615 ----- RESID 137 (N): 2.638 ----- ----- -9.723 ----- ----- RESID 138 (D): 1.285 ----- ----- -0.200 ----- ----- RESID 139 (A): 2.672 ----- ----- 0.336 -1.366 ----- RESID 140 (E): -1.553 ----- ----- -1.061 -1.947 ----- RESID 141 (D): 2.168 ----- ----- 1.171 -2.036 ----- RESID 142 (L): 1.594 ----- ----- -1.460 -1.688 ----- RESID 144 (F): -6.269 ----- ----- 0.695 -0.866 ----- RESID 145 (K): 2.548 ----- ----- -1.127 -2.219 ----- RESID 146 (K): 2.892 ----- ----- 1.407 1.932 ----- RESID 148 (E): 2.386 ----- ----- 2.844 0.586 ----- RESID 149 (I): -0.071 ----- ----- -1.736 -2.925 ----- RESID 150 (L): 0.478 ----- ----- -0.926 -1.689 ----- RESID 152 (I): -3.945 ----- ----- -1.647 -0.783 ----- RESID 154 (E): 0.671 ----- ----- 0.438 0.029 ----- RESID 155 (K): -2.307 ----- ----- -0.152 -0.847 ----- RESID 157 (E): ----- ----- ----- -0.342 0.660 ----- RESID 158 (E): -1.392 ----- ----- 1.486 -0.274 ----- RESID 159 (Q): -6.083 ----- ----- -1.952 -0.998 ----- RESID 160 (W): 0.904 ----- ----- -0.318 -0.979 ----- RESID 161 (W): 0.112 ----- ----- -2.829 0.765 ----- RESID 162 (S): -3.916 ----- ----- -0.623 1.403 ----- RESID 163 (A): 2.780 ----- ----- 0.037 3.033 ----- RESID 164 (R): -1.878 ----- ----- -0.989 2.890 ----- RESID 165 (N): 1.390 ----- ----- -2.886 -0.442 ----- RESID 166 (K): -0.446 ----- ----- -0.542 -1.296 ----- RESID 167 (D): 0.726 ----- ----- -1.111 0.375 ----- RESID 168 (G): 2.198 ----- ----- 0.145 ----- ----- RESID 169 (R): 2.126 ----- ----- 0.297 -1.863 ----- RESID 171 (G): -1.335 ----- ----- 0.853 ----- ----- RESID 172 (M): -3.386 ----- ----- -0.865 -2.309 ----- RESID 173 (I): -5.814 ----- ----- -1.565 0.053 ----- RESID 174 (P): ----- ----- ----- 4.610 -1.423 ----- RESID 175 (V): 2.897 ----- ----- -7.957 ----- ----- RESID 177 (Y): 0.953 ----- ----- 0.232 -1.210 ----- RESID 178 (V): -4.335 ----- ----- -1.248 0.198 ----- RESID 179 (E): -2.056 ----- ----- -2.509 2.405 ----- RESID 180 (K): 2.645 ----- ----- 0.226 -0.650 ----- RESID 181 (L): -1.428 ----- ----- -2.611 -1.512 ----- RESID 182 (V): 9.600 ----- ----- 0.135 1.214 ----- RESID 183 (R): 3.807 ----- ----- 2.184 -0.952 ----- RESID 185 (S): -0.680 ----- ----- 1.373 7.090 ----- RESID 190 (H): ----- ----- ----- -1.962 4.354 ----- RESID 191 (G): 0.578 ----- ----- 0.128 ----- ----- RESID 192 (N): 0.562 -0.530 ----- 5.156 ----- ----- RESID 193 (R): -0.947 ----- ----- ----- ----- ----- RESID 197 (S): ----- 0.311 ----- -1.762 0.547 ----- RESID 198 (Y): -3.187 0.041 ----- -0.546 0.655 ----- RESID 199 (G): -1.543 ----- ----- 0.007 ----- ----- RESID 200 (I): -2.004 ----- ----- -0.035 -1.724 ----- RESID 201 (P): ----- ----- ----- -9.087 -2.890 ----- RESID 202 (E): 0.444 ----- ----- 6.611 0.499 ----- RESID 203 (P): ----- ----- ----- -0.219 -0.982 ----- RESID 204 (A): -2.421 -0.085 ----- 0.825 -0.206 ----- RESID 205 (H): -1.518 ----- ----- ----- ----- ----- RESID 209 (Q): -1.009 ----- ----- 6.678 2.804 ----- RESID 210 (P): ----- -0.061 ----- -0.727 ----- ----- RESID 211 (Q): 3.825 -0.414 ----- 0.811 0.065 ----- RESID 212 (T): ----- ----- ----- ----- 0.811 ----- RESID 213 (T): -10.727 ----- ----- 0.415 -1.379 ----- RESID 214 (T): 1.160 ----- ----- -2.095 0.688 ----- RESID 215 (P): ----- -0.280 ----- 0.021 -0.391 ----- RESID 216 (L): 1.658 ----- ----- -5.638 3.156 ----- RESID 217 (P): ----- -0.087 ----- 0.010 2.166 ----- RESID 218 (A): 3.168 -0.092 ----- 1.453 -2.784 ----- RESID 219 (V): 0.317 0.049 ----- -1.054 0.127 ----- RESID 220 (S): 3.759 -0.344 ----- 1.317 0.603 ----- RESID 221 (G): -2.127 ----- ----- 1.032 ----- ----- RESID 222 (S): 0.075 0.376 ----- -4.510 1.883 ----- RESID 223 (P): ----- -0.047 ----- 0.338 -0.065 ----- RESID 224 (G): 1.551 ----- ----- 0.433 ----- ----- RESID 225 (A): -0.366 ----- ----- -0.086 0.361 ----- RESID 226 (A): -3.641 -0.136 ----- -0.388 -0.410 ----- RESID 227 (I): 2.481 -0.237 ----- 0.278 -1.734 ----- RESID 228 (T): -3.937 -0.635 ----- -1.232 0.388 ----- RESID 229 (P): ----- -0.193 ----- 0.173 0.144 ----- RESID 230 (L): -3.217 -0.163 ----- -2.399 0.663 ----- RESID 231 (P): ----- -0.070 ----- -0.905 0.784 ----- RESID 232 (S): 0.625 0.303 ----- -1.522 1.307 ----- RESID 233 (T): 2.828 -0.168 ----- 1.231 -1.550 ----- RESID 234 (Q): 0.122 0.181 ----- -0.276 0.732 ----- RESID 235 (N): 1.724 0.485 ----- -1.253 3.694 ----- RESID 236 (G): -2.238 ----- ----- 0.873 ----- ----- RESID 237 (P): ----- 0.288 ----- 0.883 -0.086 ----- RESID 238 (V): 0.569 0.365 ----- -1.444 3.041 ----- RESID 239 (F): -2.340 0.103 ----- 0.922 1.544 ----- RESID 240 (A): -4.672 -0.226 ----- -0.128 1.321 ----- RESID 241 (K): -3.332 0.728 ----- -0.939 2.196 ----- RESID 242 (A): -3.718 0.274 ----- 0.921 0.410 ----- RESID 243 (I): 1.652 0.110 ----- -0.544 1.135 ----- RESID 244 (Q): 1.996 -0.157 ----- 0.345 -0.696 ----- RESID 245 (K): 0.609 -0.263 ----- -0.287 1.664 ----- RESID 246 (R): 0.000 0.139 ----- 1.541 3.591 ----- RESID 247 (V): ----- 0.023 ----- 0.654 ----- ----- RESID 248 (P): ----- -0.111 ----- -0.171 0.380 ----- RESID 249 (C): ----- -0.178 ----- -1.840 3.345 ----- RESID 250 (A): ----- -0.148 ----- 0.059 -0.069 ----- RESID 251 (Y): 1.180 -0.264 ----- 2.594 -0.748 ----- RESID 252 (D): 0.426 -0.164 ----- -0.584 -0.237 ----- RESID 253 (K): 0.883 -0.105 ----- 0.183 -0.884 ----- RESID 254 (T): -2.894 0.207 ----- 0.198 1.467 ----- RESID 255 (A): 0.217 -0.351 ----- 1.260 0.491 ----- RESID 256 (L): -1.101 -0.150 ----- -0.131 0.711 ----- RESID 257 (A): 1.869 -0.388 ----- 0.206 0.259 ----- RESID 258 (L): -5.664 0.116 ----- 0.100 0.333 ----- RESID 259 (E): 5.313 -0.048 ----- -1.242 -2.835 ----- RESID 260 (V): -1.084 -1.115 ----- 2.553 -0.674 ----- RESID 261 (G): -0.907 ----- ----- 0.077 ----- ----- RESID 262 (D): 1.281 -0.602 ----- 3.594 -1.476 ----- RESID 263 (I): -1.909 0.025 ----- 1.213 -0.818 ----- RESID 264 (V): -1.075 0.253 ----- -1.436 2.904 ----- RESID 265 (K): -0.618 -0.406 ----- 0.207 0.998 ----- RESID 266 (V): 2.532 -0.029 ----- 2.265 -2.395 ----- RESID 267 (T): -4.431 -0.108 ----- -1.600 -0.678 ----- RESID 268 (R): -1.898 -0.344 ----- 1.939 1.161 ----- RESID 269 (M): 0.596 -1.400 ----- -0.556 -2.738 ----- RESID 270 (N): -2.221 -0.385 ----- 1.288 -0.530 ----- RESID 271 (I): 4.756 -0.172 ----- 2.784 -0.195 ----- RESID 272 (N): ----- -0.202 ----- 0.163 -1.826 ----- RESID 273 (G): -2.382 ----- ----- 0.356 ----- ----- RESID 274 (Q): -2.269 0.338 ----- -1.339 0.172 ----- RESID 275 (W): 0.853 0.263 ----- -0.166 1.941 ----- RESID 276 (E): -2.196 -0.345 ----- -0.647 1.642 ----- RESID 277 (G): -1.759 ----- ----- 2.668 ----- ----- RESID 278 (E): -4.682 0.927 ----- -1.996 4.159 ----- RESID 279 (V): -0.304 0.240 ----- -1.328 1.241 ----- RESID 280 (N): 5.666 -0.372 ----- 1.502 1.223 ----- RESID 281 (G): -4.207 ----- ----- -0.623 ----- ----- RESID 282 (R): 5.025 -0.069 ----- 1.017 -2.526 ----- RESID 283 (K): 0.145 0.034 ----- -0.104 1.048 ----- RESID 284 (G): ----- ----- ----- 0.810 ----- ----- RESID 285 (L): -2.398 0.166 ----- -0.285 2.031 ----- RESID 286 (F): -2.909 -0.083 ----- 1.258 -0.967 ----- RESID 287 (P): ----- 0.355 ----- -0.181 0.283 ----- RESID 288 (F): ----- -0.674 ----- -0.703 -2.568 ----- RESID 289 (T): -1.147 -0.324 ----- -1.799 1.087 ----- RESID 290 (H): 1.161 -0.565 ----- 1.019 -1.082 ----- RESID 291 (V): -2.879 0.314 ----- -0.214 0.668 ----- RESID 292 (K): -1.226 0.120 ----- -0.107 -0.132 ----- RESID 293 (I): 2.682 0.024 ----- 1.338 1.570 ----- RESID 294 (F): -0.409 0.012 ----- 0.676 1.627 ----- RESID 295 (D): 1.837 0.210 ----- -0.986 1.034 ----- RESID 296 (P): ----- 0.269 ----- 0.195 -0.093 ----- RESID 297 (Q): 1.322 -0.113 ----- 1.429 1.514 ----- RESID 298 (N): ----- 0.266 ----- -1.794 ----- ----- RESID 299 (P): ----- ----- ----- -0.129 -1.192 ----- RESID 300 (D): -0.358 ----- ----- -2.254 -0.237 ----- RESID 301 (E): 5.911 ----- ----- 0.256 0.862 ----- DATA CS_STAT_INFO N RMS: 3.153 ppm Count: 232 Average Difference: 0.217 +/- 3.152 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 182 Average Difference: 0.023 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.912 ppm Count: 268 Average Difference: 0.168 +/- 1.908 ppm DATA CS_STAT_INFO CB RMS: 1.838 ppm Count: 242 Average Difference: -0.348 +/- 1.808 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.521 4.521 4.643 -0.122 RESID 2 (S): CA 58.326 58.326 57.761 0.565 RESID 2 (S): CB 64.062 64.062 65.478 -1.415 RESID 3 (S): HA 4.465 4.465 4.373 0.092 RESID 3 (S): CA 58.374 58.374 60.365 -1.991 RESID 3 (S): CB 63.920 63.920 61.601 2.319 RESID 4 (A): N 124.841 124.841 125.568 -0.727 RESID 4 (A): HA 4.547 4.547 4.521 0.026 RESID 4 (A): CA 52.737 52.737 53.235 -0.498 RESID 4 (A): CB 19.741 19.741 16.811 2.930 RESID 5 (R): N 120.288 120.288 118.067 2.221 RESID 5 (R): HA 4.524 4.524 4.248 0.276 RESID 5 (R): CA 56.082 56.082 57.133 -1.051 RESID 5 (R): CB 30.695 30.695 30.428 0.267 RESID 6 (F): N 115.382 115.382 119.641 -4.259 RESID 6 (F): HA 4.786 4.786 4.569 0.217 RESID 6 (F): CA 56.640 56.640 55.749 0.890 RESID 6 (F): CB 39.544 39.544 39.380 0.164 RESID 7 (D): N 121.822 121.822 120.849 0.973 RESID 7 (D): HA 4.846 4.846 4.761 0.085 RESID 7 (D): CA 52.327 52.327 53.511 -1.184 RESID 7 (D): CB 41.298 41.298 42.130 -0.832 RESID 8 (S): HA 3.950 3.950 4.651 -0.701 RESID 8 (S): CA 61.937 61.937 59.638 2.299 RESID 9 (S): N 114.614 114.614 117.254 -2.640 RESID 9 (S): HA 4.529 4.529 4.740 -0.211 RESID 9 (S): CA 59.851 59.851 60.174 -0.323 RESID 9 (S): CB 64.246 64.246 64.516 -0.270 RESID 10 (D): N 121.795 121.795 122.897 -1.102 RESID 10 (D): HA 4.730 4.730 4.537 0.193 RESID 10 (D): CA 52.432 52.432 54.349 -1.917 RESID 10 (D): CB 39.607 39.607 41.408 -1.801 RESID 11 (R): N 125.283 125.283 126.709 -1.426 RESID 11 (R): CA 57.384 57.384 58.085 -0.701 RESID 11 (R): CB 29.555 29.555 29.485 0.070 RESID 12 (S): N 112.165 112.165 111.623 0.542 RESID 12 (S): HA 4.695 4.695 4.187 0.508 RESID 12 (S): CA 60.785 60.785 59.898 0.887 RESID 12 (S): CB 62.889 62.889 62.702 0.188 RESID 13 (A): N 122.212 122.212 120.970 1.242 RESID 13 (A): HA 4.216 4.216 4.469 -0.253 RESID 13 (A): CA 53.562 53.562 53.258 0.304 RESID 13 (A): CB 19.424 19.424 19.900 -0.476 RESID 14 (W): N 107.511 107.511 111.729 -4.218 RESID 14 (W): HA 4.785 4.785 4.608 0.177 RESID 14 (W): CA 55.212 55.212 55.263 -0.051 RESID 14 (W): CB 32.776 32.776 30.825 1.951 RESID 15 (Y): N 122.295 122.295 124.377 -2.082 RESID 15 (Y): HA 5.436 5.436 4.883 0.553 RESID 15 (Y): CA 56.609 56.609 58.659 -2.050 RESID 15 (Y): CB 36.940 36.940 39.066 -2.126 RESID 16 (M): N 125.885 125.885 124.680 1.205 RESID 16 (M): HA 4.462 4.462 4.475 -0.013 RESID 16 (M): CA 53.449 53.449 53.211 0.238 RESID 16 (M): CB 41.114 41.114 32.194 8.920 RESID 17 (G): N 105.263 105.263 108.367 -3.104 RESID 17 (G): CA 45.803 45.803 45.550 0.253 RESID 18 (P): HA 4.675 4.675 4.440 0.235 RESID 18 (P): CA 63.647 63.647 63.619 0.028 RESID 18 (P): CB 29.276 29.276 31.195 -1.919 RESID 19 (V): N 125.399 125.399 124.497 0.902 RESID 19 (V): HA 4.011 4.011 4.239 -0.228 RESID 19 (V): CA 62.355 62.355 61.309 1.046 RESID 19 (V): CB 33.468 33.468 33.971 -0.503 RESID 20 (S): N 123.696 123.696 111.586 12.110 RESID 20 (S): HA 4.453 4.453 4.175 0.278 RESID 20 (S): CA 57.631 57.631 58.236 -0.605 RESID 20 (S): CB 65.951 65.951 63.520 2.431 RESID 21 (R): N 122.653 122.653 124.394 -1.741 RESID 21 (R): CA 60.111 60.111 59.078 1.033 RESID 21 (R): CB 30.334 30.334 29.892 0.442 RESID 22 (Q): N 116.833 116.833 119.726 -2.893 RESID 22 (Q): HA 4.008 4.008 4.021 -0.013 RESID 22 (Q): CA 59.095 59.095 58.916 0.179 RESID 22 (Q): CB 29.249 29.249 28.395 0.854 RESID 23 (E): N 122.053 122.053 119.376 2.677 RESID 23 (E): HA 4.037 4.037 4.160 -0.123 RESID 23 (E): CA 59.081 59.081 58.264 0.817 RESID 23 (E): CB 31.896 31.896 29.838 2.058 RESID 24 (A): N 121.674 121.674 122.186 -0.512 RESID 24 (A): HA 3.762 3.762 3.927 -0.165 RESID 24 (A): CA 55.480 55.480 55.385 0.096 RESID 24 (A): CB 18.163 18.163 18.332 -0.169 RESID 25 (Q): N 116.182 116.182 117.188 -1.006 RESID 25 (Q): HA 3.950 3.950 4.096 -0.146 RESID 25 (Q): CA 59.651 59.651 58.872 0.779 RESID 25 (Q): CB 29.308 29.308 28.674 0.635 RESID 26 (T): N 115.450 115.450 112.573 2.877 RESID 26 (T): HA 3.920 3.920 4.469 -0.549 RESID 26 (T): CA 66.335 66.335 63.407 2.928 RESID 26 (T): CB 68.876 68.876 68.605 0.271 RESID 27 (R): N 119.096 119.096 117.536 1.560 RESID 27 (R): HA 4.047 4.047 4.397 -0.350 RESID 27 (R): CA 58.528 58.528 56.679 1.849 RESID 27 (R): CB 30.184 30.184 31.466 -1.282 RESID 28 (L): N 114.483 114.483 118.367 -3.884 RESID 28 (L): HA 4.325 4.325 4.600 -0.275 RESID 28 (L): CA 55.143 55.143 53.773 1.371 RESID 28 (L): CB 44.902 44.902 43.329 1.573 RESID 29 (Q): N 121.312 121.312 118.930 2.382 RESID 29 (Q): HA 3.856 3.856 4.311 -0.455 RESID 29 (Q): CA 57.691 57.691 55.273 2.418 RESID 29 (Q): CB 27.293 27.293 26.198 1.095 RESID 30 (G): N 116.629 116.629 111.503 5.126 RESID 30 (G): CA 45.491 45.491 46.000 -0.509 RESID 31 (Q): N 117.931 117.931 120.925 -2.994 RESID 31 (Q): HA 4.329 4.329 3.950 0.379 RESID 31 (Q): CA 53.910 53.910 58.450 -4.540 RESID 31 (Q): CB 29.574 29.574 29.209 0.365 RESID 32 (R): N 124.158 124.158 115.204 8.954 RESID 32 (R): HA 3.940 3.940 4.456 -0.516 RESID 32 (R): CA 56.770 56.770 55.166 1.604 RESID 32 (R): CB 30.074 30.074 32.705 -2.631 RESID 33 (H): N 122.068 122.068 121.947 0.121 RESID 33 (H): HA 4.627 4.627 5.028 -0.401 RESID 33 (H): CA 55.858 55.858 56.190 -0.331 RESID 33 (H): CB 28.648 28.648 29.997 -1.349 RESID 34 (G): N 109.357 109.357 113.246 -3.889 RESID 34 (G): CA 45.967 45.967 45.080 0.887 RESID 35 (M): N 125.156 125.156 119.852 5.304 RESID 35 (M): HA 5.750 5.750 5.318 0.432 RESID 35 (M): CA 55.762 55.762 55.755 0.007 RESID 35 (M): CB 32.706 32.706 33.504 -0.798 RESID 36 (F): N 123.311 123.311 117.714 5.597 RESID 36 (F): HA 5.985 5.985 5.740 0.245 RESID 36 (F): CA 55.755 55.755 55.071 0.684 RESID 36 (F): CB 45.197 45.197 42.872 2.325 RESID 37 (L): N 114.733 114.733 115.697 -0.964 RESID 37 (L): HA 4.489 4.489 5.069 -0.580 RESID 37 (L): CA 55.382 55.382 54.578 0.804 RESID 37 (L): CB 44.791 44.791 45.582 -0.791 RESID 38 (V): N 121.122 121.122 122.343 -1.221 RESID 38 (V): HA 5.504 5.504 4.689 0.815 RESID 38 (V): CA 61.316 61.316 61.535 -0.219 RESID 38 (V): CB 33.302 33.302 32.869 0.433 RESID 39 (R): N 123.982 123.982 126.649 -2.667 RESID 39 (R): HA 5.444 5.444 4.791 0.653 RESID 39 (R): CA 52.558 52.558 53.066 -0.508 RESID 39 (R): CB 34.980 34.980 33.243 1.737 RESID 40 (D): N 122.330 122.330 121.631 0.699 RESID 40 (D): HA 4.785 4.785 5.000 -0.215 RESID 40 (D): CA 55.334 55.334 54.548 0.785 RESID 40 (D): CB 40.650 40.650 41.317 -0.667 RESID 41 (S): N 114.352 114.352 121.835 -7.483 RESID 41 (S): HA 4.506 4.506 4.455 0.051 RESID 41 (S): CA 57.525 57.525 58.620 -1.095 RESID 41 (S): CB 63.706 63.706 63.950 -0.244 RESID 42 (S): N 126.932 126.932 124.075 2.857 RESID 42 (S): HA 4.410 4.410 4.414 -0.004 RESID 42 (S): CA 60.362 60.362 60.602 -0.240 RESID 42 (S): CB 63.707 63.707 63.343 0.364 RESID 43 (T): HA 4.097 4.097 4.352 -0.255 RESID 43 (T): CA 64.722 64.722 62.985 1.737 RESID 43 (T): CB 69.439 69.439 69.484 -0.045 RESID 44 (C): HA 5.100 5.100 4.908 0.192 RESID 44 (C): CA 51.779 51.779 55.634 -3.855 RESID 44 (C): CB 41.314 41.314 29.257 12.057 RESID 45 (P): HA 4.278 4.278 4.451 -0.173 RESID 45 (P): CA 64.151 64.151 64.529 -0.378 RESID 45 (P): CB 31.596 31.596 30.953 0.642 RESID 46 (G): N 114.458 114.458 113.692 0.766 RESID 46 (G): CA 45.225 45.225 44.863 0.362 RESID 47 (D): N 121.015 121.015 120.084 0.931 RESID 47 (D): HA 5.235 5.235 4.722 0.513 RESID 47 (D): CA 53.591 53.591 53.642 -0.051 RESID 47 (D): CB 41.707 41.707 43.841 -2.134 RESID 48 (Y): N 118.644 118.644 116.373 2.271 RESID 48 (Y): HA 5.431 5.431 5.558 -0.127 RESID 48 (Y): CA 56.891 56.891 55.980 0.911 RESID 48 (Y): CB 43.274 43.274 42.181 1.093 RESID 49 (V): N 118.255 118.255 120.210 -1.955 RESID 49 (V): HA 4.800 4.800 4.490 0.310 RESID 49 (V): CA 61.439 61.439 62.092 -0.653 RESID 49 (V): CB 35.388 35.388 33.947 1.441 RESID 50 (L): N 129.274 129.274 131.285 -2.011 RESID 50 (L): HA 5.033 5.033 5.162 -0.129 RESID 50 (L): CA 53.352 53.352 53.644 -0.292 RESID 50 (L): CB 44.062 44.062 42.380 1.682 RESID 51 (S): N 126.789 126.789 124.268 2.521 RESID 51 (S): HA 5.731 5.731 5.583 0.148 RESID 51 (S): CA 58.834 58.834 57.086 1.748 RESID 51 (S): CB 64.977 64.977 64.273 0.704 RESID 52 (V): N 121.777 121.777 125.255 -3.478 RESID 52 (V): HA 5.066 5.066 4.527 0.539 RESID 52 (V): CA 59.535 59.535 61.100 -1.565 RESID 52 (V): CB 36.834 36.834 35.660 1.174 RESID 53 (S): N 120.543 120.543 121.523 -0.980 RESID 53 (S): HA 4.811 4.811 4.828 -0.017 RESID 53 (S): CA 57.496 57.496 57.765 -0.269 RESID 53 (S): CB 62.623 62.623 63.145 -0.522 RESID 54 (E): N 132.514 132.514 128.604 3.910 RESID 54 (E): HA 4.250 4.250 4.638 -0.388 RESID 54 (E): CA 56.999 56.999 55.083 1.916 RESID 54 (E): CB 32.556 32.556 34.215 -1.659 RESID 55 (N): N 126.517 126.517 122.081 4.436 RESID 55 (N): HA 4.220 4.220 4.023 0.197 RESID 55 (N): CA 54.770 54.770 54.433 0.337 RESID 55 (N): CB 37.314 37.314 37.688 -0.374 RESID 56 (S): N 111.183 111.183 107.125 4.058 RESID 56 (S): HA 4.334 4.334 4.024 0.310 RESID 56 (S): CA 59.966 59.966 59.548 0.418 RESID 56 (S): CB 62.242 62.242 62.206 0.036 RESID 57 (R): N 121.764 121.764 118.035 3.729 RESID 57 (R): HA 5.167 5.167 4.647 0.520 RESID 57 (R): CA 54.550 54.550 54.324 0.226 RESID 57 (R): CB 31.886 31.886 32.408 -0.522 RESID 58 (V): N 121.800 121.800 123.690 -1.890 RESID 58 (V): HA 4.768 4.768 4.429 0.339 RESID 58 (V): CA 61.818 61.818 61.540 0.278 RESID 58 (V): CB 34.135 34.135 30.681 3.454 RESID 59 (S): N 124.047 124.047 123.943 0.104 RESID 59 (S): HA 4.462 4.462 4.036 0.426 RESID 59 (S): CA 56.629 56.629 58.304 -1.675 RESID 59 (S): CB 66.218 66.218 63.075 3.143 RESID 60 (H): N 121.224 121.224 126.009 -4.785 RESID 60 (H): HA 4.885 4.885 4.572 0.313 RESID 60 (H): CA 54.900 54.900 54.573 0.327 RESID 60 (H): CB 32.331 32.331 28.529 3.802 RESID 61 (Y): N 124.554 124.554 123.588 0.966 RESID 61 (Y): HA 4.655 4.655 4.822 -0.167 RESID 61 (Y): CA 57.409 57.409 56.731 0.678 RESID 61 (Y): CB 39.785 39.785 38.573 1.212 RESID 62 (I): N 126.012 126.012 124.782 1.230 RESID 62 (I): HA 4.298 4.298 4.378 -0.080 RESID 62 (I): CA 61.908 61.908 61.815 0.093 RESID 62 (I): CB 38.321 38.321 38.853 -0.532 RESID 63 (I): N 128.058 128.058 129.428 -1.370 RESID 63 (I): HA 4.788 4.788 4.655 0.133 RESID 63 (I): CA 59.629 59.629 60.011 -0.382 RESID 63 (I): CB 39.747 39.747 38.779 0.968 RESID 64 (N): N 123.459 123.459 125.992 -2.533 RESID 64 (N): HA 4.857 4.857 5.101 -0.244 RESID 64 (N): CA 53.736 53.736 51.377 2.360 RESID 64 (N): CB 41.531 41.531 40.508 1.023 RESID 65 (S): N 121.157 121.157 116.491 4.666 RESID 65 (S): HA 4.548 4.548 4.610 -0.062 RESID 65 (S): CA 58.306 58.306 57.570 0.736 RESID 65 (S): CB 62.878 62.878 63.165 -0.287 RESID 66 (L): N 127.550 127.550 128.999 -1.449 RESID 66 (L): HA 4.605 4.605 4.296 0.309 RESID 66 (L): CA 52.888 52.888 53.897 -1.009 RESID 66 (L): CB 41.799 41.799 41.163 0.636 RESID 68 (N): HA 4.386 4.386 4.765 -0.379 RESID 68 (N): CA 53.365 53.365 53.325 0.040 RESID 68 (N): CB 36.778 36.778 38.483 -1.705 RESID 69 (R): N 111.626 111.626 117.999 -6.373 RESID 69 (R): HA 3.876 3.876 4.604 -0.728 RESID 69 (R): CA 57.393 57.393 56.190 1.203 RESID 69 (R): CB 26.665 26.665 32.236 -5.571 RESID 70 (R): N 115.924 115.924 118.596 -2.672 RESID 70 (R): HA 4.556 4.556 4.421 0.135 RESID 70 (R): CA 55.509 55.509 54.846 0.663 RESID 70 (R): CB 31.771 31.771 32.545 -0.774 RESID 71 (F): N 116.464 116.464 118.452 -1.988 RESID 71 (F): HA 5.322 5.322 5.417 -0.095 RESID 71 (F): CA 57.528 57.528 56.503 1.025 RESID 71 (F): CB 44.115 44.115 41.016 3.099 RESID 72 (K): N 123.628 123.628 126.150 -2.522 RESID 72 (K): HA 5.483 5.483 5.001 0.482 RESID 72 (K): CA 54.855 54.855 54.989 -0.134 RESID 72 (K): CB 37.710 37.710 35.298 2.412 RESID 73 (I): N 125.100 125.100 129.426 -4.326 RESID 73 (I): HA 4.955 4.955 4.717 0.238 RESID 73 (I): CA 58.935 58.935 59.905 -0.970 RESID 73 (I): CB 40.965 40.965 38.278 2.687 RESID 74 (G): N 117.261 117.261 117.673 -0.412 RESID 74 (G): CA 47.401 47.401 45.255 2.146 RESID 75 (D): N 125.377 125.377 121.454 3.923 RESID 75 (D): HA 4.713 4.713 4.122 0.591 RESID 75 (D): CA 53.815 53.815 57.077 -3.262 RESID 75 (D): CB 41.288 41.288 40.166 1.122 RESID 76 (Q): N 120.368 120.368 122.392 -2.024 RESID 76 (Q): CA 54.254 54.254 55.131 -0.877 RESID 76 (Q): CB 31.248 31.248 27.891 3.357 RESID 77 (E): N 120.435 120.435 121.856 -1.421 RESID 77 (E): CA 54.203 54.203 55.311 -1.108 RESID 77 (E): CB 33.141 33.141 30.542 2.599 RESID 78 (F): N 118.302 118.302 123.222 -4.920 RESID 78 (F): HA 4.652 4.652 4.672 -0.020 RESID 78 (F): CA 57.160 57.160 56.782 0.378 RESID 78 (F): CB 45.405 45.405 41.377 4.029 RESID 79 (D): N 119.738 119.738 119.730 0.008 RESID 79 (D): HA 4.462 4.462 4.478 -0.016 RESID 79 (D): CA 56.629 56.629 56.766 -0.137 RESID 79 (D): CB 41.697 41.697 40.917 0.780 RESID 80 (H): N 108.093 108.093 110.415 -2.322 RESID 80 (H): HA 5.022 5.022 5.056 -0.034 RESID 80 (H): CA 54.223 54.223 54.865 -0.642 RESID 80 (H): CB 32.205 32.205 31.230 0.975 RESID 81 (L): N 120.710 120.710 120.529 0.181 RESID 81 (L): HA 3.804 3.804 4.141 -0.337 RESID 81 (L): CA 58.709 58.709 59.904 -1.194 RESID 81 (L): CB 39.646 39.646 40.235 -0.589 RESID 82 (P): HA 4.020 4.020 4.176 -0.156 RESID 82 (P): CA 67.025 67.025 65.141 1.884 RESID 82 (P): CB 30.962 30.962 30.922 0.041 RESID 83 (A): N 124.281 124.281 119.613 4.668 RESID 83 (A): HA 4.019 4.019 4.398 -0.379 RESID 83 (A): CA 54.985 54.985 53.326 1.659 RESID 83 (A): CB 18.536 18.536 18.526 0.011 RESID 84 (L): N 123.070 123.070 116.066 7.004 RESID 84 (L): HA 1.917 1.917 3.094 -1.177 RESID 84 (L): CA 58.261 58.261 56.753 1.508 RESID 84 (L): CB 42.544 42.544 41.322 1.222 RESID 85 (L): N 117.940 117.940 119.722 -1.782 RESID 85 (L): HA 3.463 3.463 3.823 -0.360 RESID 85 (L): CA 57.522 57.522 57.923 -0.401 RESID 85 (L): CB 41.242 41.242 41.375 -0.133 RESID 86 (E): N 115.782 115.782 115.891 -0.109 RESID 86 (E): HA 3.540 3.540 4.020 -0.480 RESID 86 (E): CA 58.943 58.943 57.934 1.009 RESID 86 (E): CB 29.561 29.561 29.250 0.311 RESID 87 (F): N 120.966 120.966 120.543 0.423 RESID 87 (F): HA 4.122 4.122 4.340 -0.218 RESID 87 (F): CA 62.090 62.090 59.317 2.773 RESID 87 (F): CB 39.310 39.310 40.569 -1.258 RESID 88 (Y): N 116.579 116.579 119.443 -2.864 RESID 88 (Y): HA 4.933 4.933 4.051 0.882 RESID 88 (Y): CA 61.333 61.333 59.573 1.760 RESID 88 (Y): CB 36.539 36.539 37.221 -0.682 RESID 89 (K): N 117.844 117.844 119.810 -1.966 RESID 89 (K): HA 4.466 4.466 3.937 0.529 RESID 89 (K): CA 59.486 59.486 59.154 0.332 RESID 89 (K): CB 34.523 34.523 32.461 2.062 RESID 90 (I): N 110.972 110.972 110.415 0.557 RESID 90 (I): HA 4.181 4.181 4.065 0.116 RESID 90 (I): CA 60.516 60.516 61.068 -0.552 RESID 90 (I): CB 39.979 39.979 37.832 2.147 RESID 91 (H): N 118.555 118.555 119.767 -1.212 RESID 91 (H): HA 4.357 4.357 4.327 0.030 RESID 91 (H): CA 55.066 55.066 56.361 -1.295 RESID 91 (H): CB 29.756 29.756 31.650 -1.894 RESID 92 (Y): N 118.135 118.135 115.907 2.228 RESID 92 (Y): HA 4.131 4.131 4.297 -0.166 RESID 92 (Y): CA 58.627 58.627 58.273 0.354 RESID 92 (Y): CB 39.481 39.481 36.089 3.392 RESID 93 (L): N 123.572 123.572 120.154 3.418 RESID 93 (L): HA 4.104 4.104 4.231 -0.127 RESID 93 (L): CA 56.381 56.381 56.699 -0.318 RESID 93 (L): CB 38.896 38.896 41.953 -3.057 RESID 94 (D): N 118.194 118.194 114.378 3.816 RESID 94 (D): HA 4.940 4.940 4.819 0.121 RESID 94 (D): CA 56.235 56.235 55.968 0.267 RESID 94 (D): CB 42.078 42.078 43.951 -1.873 RESID 95 (T): N 104.844 104.844 111.573 -6.729 RESID 95 (T): HA 4.318 4.318 4.543 -0.225 RESID 95 (T): CA 60.756 60.756 63.914 -3.158 RESID 95 (T): CB 71.058 71.058 70.105 0.953 RESID 96 (T): N 116.785 116.785 116.534 0.251 RESID 96 (T): HA 5.129 5.129 4.872 0.257 RESID 96 (T): CA 60.762 60.762 61.574 -0.812 RESID 96 (T): CB 71.425 71.425 70.263 1.162 RESID 97 (T): N 114.324 114.324 111.898 2.426 RESID 97 (T): CA 60.383 60.383 63.347 -2.964 RESID 97 (T): CB 70.415 70.415 68.033 2.382 RESID 98 (L): N 116.669 116.669 121.796 -5.127 RESID 98 (L): HA 4.250 4.250 4.100 0.150 RESID 98 (L): CA 54.914 54.914 54.995 -0.080 RESID 98 (L): CB 41.172 41.172 41.131 0.041 RESID 99 (I): N 122.921 122.921 123.459 -0.538 RESID 99 (I): HA 4.415 4.415 4.397 0.018 RESID 99 (I): CA 62.183 62.183 60.930 1.253 RESID 99 (I): CB 40.252 40.252 39.426 0.826 RESID 100 (E): N 114.120 114.120 117.217 -3.097 RESID 100 (E): CA 52.910 52.910 53.819 -0.909 RESID 100 (E): CB 31.155 31.155 33.048 -1.893 RESID 101 (P): HA 4.952 4.952 3.691 1.261 RESID 101 (P): CA 53.312 53.312 62.561 -9.249 RESID 101 (P): CB 31.598 31.598 32.114 -0.516 RESID 102 (A): N 125.844 125.844 121.853 3.991 RESID 102 (A): HA 4.516 4.516 4.273 0.243 RESID 102 (A): CA 49.852 49.852 50.032 -0.180 RESID 102 (A): CB 17.829 17.829 18.267 -0.438 RESID 103 (P): HA 4.283 4.283 4.328 -0.045 RESID 103 (P): CA 62.435 62.435 62.612 -0.177 RESID 103 (P): CB 32.145 32.145 32.365 -0.220 RESID 104 (R): HA 4.004 4.004 4.226 -0.222 RESID 104 (R): CA 56.660 56.660 55.578 1.082 RESID 106 (P): CA 57.867 57.867 62.541 -4.674 RESID 106 (P): CB 31.942 31.942 31.785 0.157 RESID 107 (S): N 121.197 121.197 115.978 5.219 RESID 107 (S): CA 61.772 61.772 58.281 3.491 RESID 107 (S): CB 63.234 63.234 62.456 0.778 RESID 109 (P): CA 62.638 62.638 63.958 -1.319 RESID 109 (P): CB 30.970 30.970 32.175 -1.206 RESID 110 (M): N 120.729 120.729 115.380 5.349 RESID 110 (M): CA 55.310 55.310 55.041 0.269 RESID 110 (M): CB 32.202 32.202 33.636 -1.434 RESID 111 (G): N 110.164 110.164 109.138 1.026 RESID 111 (G): CA 44.951 44.951 44.828 0.123 RESID 112 (S): N 116.751 116.751 114.815 1.936 RESID 112 (S): CA 55.948 55.948 58.558 -2.610 RESID 112 (S): CB 62.745 62.745 63.316 -0.571 RESID 114 (S): N 119.093 119.093 113.207 5.886 RESID 114 (S): CA 58.005 58.005 57.382 0.623 RESID 114 (S): CB 63.169 63.169 64.749 -1.580 RESID 115 (A): N 126.823 126.823 124.661 2.162 RESID 115 (A): CA 51.561 51.561 49.862 1.699 RESID 115 (A): CB 17.714 17.714 19.214 -1.500 RESID 120 (T): N 113.858 113.858 118.232 -4.374 RESID 120 (T): CA 61.215 61.215 64.546 -3.331 RESID 120 (T): CB 69.508 69.508 69.039 0.469 RESID 121 (A): N 125.807 125.807 123.794 2.013 RESID 121 (A): CA 52.281 52.281 53.803 -1.522 RESID 121 (A): CB 18.623 18.623 17.529 1.095 RESID 123 (D): N 120.411 120.411 122.839 -2.428 RESID 123 (D): CA 54.167 54.167 53.998 0.169 RESID 123 (D): CB 40.695 40.695 43.508 -2.813 RESID 124 (N): N 118.149 118.149 122.115 -3.966 RESID 124 (N): CA 52.771 52.771 52.516 0.255 RESID 124 (N): CB 38.304 38.304 39.537 -1.233 RESID 125 (L): N 121.358 121.358 123.079 -1.721 RESID 125 (L): CA 54.428 54.428 55.391 -0.963 RESID 125 (L): CB 41.350 41.350 39.261 2.089 RESID 126 (E): N 122.408 122.408 121.690 0.718 RESID 126 (E): CA 54.855 54.855 56.643 -1.788 RESID 126 (E): CB 30.472 30.472 31.539 -1.067 RESID 127 (Y): N 122.790 122.790 121.406 1.384 RESID 127 (Y): CA 56.528 56.528 57.063 -0.535 RESID 127 (Y): CB 40.982 40.982 38.738 2.244 RESID 128 (V): N 112.454 112.454 124.492 -12.038 RESID 128 (V): CA 57.940 57.940 61.038 -3.098 RESID 128 (V): CB 34.935 34.935 36.416 -1.481 RESID 129 (R): N 120.378 120.378 122.821 -2.443 RESID 129 (R): CA 52.534 52.534 53.358 -0.824 RESID 129 (R): CB 32.942 32.942 33.362 -0.420 RESID 130 (T): N 116.642 116.642 114.163 2.479 RESID 130 (T): CA 60.618 60.618 60.670 -0.052 RESID 130 (T): CB 69.170 69.170 70.471 -1.301 RESID 131 (L): N 122.909 122.909 123.105 -0.196 RESID 131 (L): CA 55.122 55.122 54.848 0.274 RESID 131 (L): CB 43.108 43.108 42.642 0.466 RESID 132 (Y): N 112.904 112.904 118.641 -5.737 RESID 132 (Y): CA 54.230 54.230 59.100 -4.870 RESID 132 (Y): CB 42.672 42.672 40.904 1.768 RESID 133 (D): N 118.068 118.068 118.333 -0.265 RESID 133 (D): CA 54.351 54.351 55.464 -1.113 RESID 133 (D): CB 41.241 41.241 39.580 1.661 RESID 134 (F): N 121.035 121.035 122.368 -1.333 RESID 134 (F): CA 52.552 52.552 55.778 -3.226 RESID 134 (F): CB 41.217 41.217 42.931 -1.714 RESID 137 (N): N 119.181 119.181 116.426 2.755 RESID 137 (N): CA 44.670 44.670 54.034 -9.364 RESID 138 (D): N 120.719 120.719 116.800 3.919 RESID 138 (D): CA 52.992 52.992 55.709 -2.716 RESID 139 (A): N 124.259 124.259 121.914 2.345 RESID 139 (A): CA 54.513 54.513 53.571 0.942 RESID 139 (A): CB 18.045 18.045 18.075 -0.030 RESID 140 (E): N 115.408 115.408 115.800 -0.392 RESID 140 (E): CA 56.181 56.181 56.918 -0.737 RESID 140 (E): CB 28.619 28.619 31.303 -2.684 RESID 141 (D): N 121.886 121.886 119.542 2.344 RESID 141 (D): CA 54.736 54.736 53.710 1.026 RESID 141 (D): CB 41.305 41.305 45.466 -4.161 RESID 142 (L): N 127.676 127.676 123.065 4.611 RESID 142 (L): CA 50.955 50.955 51.638 -0.682 RESID 142 (L): CB 42.343 42.343 44.288 -1.945 RESID 144 (F): N 114.466 114.466 121.361 -6.895 RESID 144 (F): CA 55.543 55.543 55.026 0.517 RESID 144 (F): CB 40.581 40.581 41.333 -0.752 RESID 145 (K): N 121.343 121.343 119.719 1.624 RESID 145 (K): CA 53.043 53.043 55.252 -2.208 RESID 145 (K): CB 33.804 33.804 34.640 -0.836 RESID 146 (K): N 123.398 123.398 118.725 4.673 RESID 146 (K): CA 57.883 57.883 57.504 0.379 RESID 146 (K): CB 32.008 32.008 32.233 -0.225 RESID 148 (E): N 121.385 121.385 121.001 0.384 RESID 148 (E): CA 56.867 56.867 54.427 2.440 RESID 148 (E): CB 31.649 31.649 31.574 0.075 RESID 149 (I): N 120.191 120.191 124.207 -4.016 RESID 149 (I): CA 58.621 58.621 59.799 -1.178 RESID 149 (I): CB 36.952 36.952 38.070 -1.118 RESID 150 (L): N 126.835 126.835 123.903 2.932 RESID 150 (L): CA 51.967 51.967 52.924 -0.957 RESID 150 (L): CB 44.182 44.182 46.069 -1.887 RESID 152 (I): N 125.048 125.048 128.559 -3.511 RESID 152 (I): CA 58.331 58.331 59.849 -1.518 RESID 152 (I): CB 34.093 34.093 34.702 -0.609 RESID 154 (E): N 117.382 117.382 116.495 0.887 RESID 154 (E): CA 55.289 55.289 55.134 0.155 RESID 154 (E): CB 32.842 32.842 33.663 -0.821 RESID 155 (K): N 121.274 121.274 124.101 -2.827 RESID 155 (K): CA 53.022 53.022 52.523 0.499 RESID 155 (K): CB 32.663 32.663 33.046 -0.383 RESID 157 (E): CA 53.785 53.785 54.436 -0.651 RESID 157 (E): CB 32.685 32.685 31.503 1.182 RESID 158 (E): N 117.530 117.530 119.803 -2.273 RESID 158 (E): CA 59.044 59.044 59.347 -0.303 RESID 158 (E): CB 29.706 29.706 29.970 -0.264 RESID 159 (Q): N 110.990 110.990 117.812 -6.822 RESID 159 (Q): CA 54.942 54.942 56.328 -1.387 RESID 159 (Q): CB 28.572 28.572 29.707 -1.135 RESID 160 (W): N 120.001 120.001 120.312 -0.311 RESID 160 (W): CA 56.175 56.175 56.230 -0.056 RESID 160 (W): CB 31.796 31.796 32.279 -0.483 RESID 161 (W): N 120.704 120.704 121.657 -0.953 RESID 161 (W): CA 51.889 51.889 54.483 -2.594 RESID 161 (W): CB 32.772 32.772 32.363 0.409 RESID 162 (S): N 115.780 115.780 118.771 -2.991 RESID 162 (S): CA 57.011 57.011 57.680 -0.669 RESID 162 (S): CB 63.948 63.948 62.538 1.410 RESID 163 (A): N 130.675 130.675 128.259 2.416 RESID 163 (A): CA 50.029 50.029 50.396 -0.367 RESID 163 (A): CB 25.500 25.500 21.862 3.638 RESID 164 (R): N 117.594 117.594 119.426 -1.832 RESID 164 (R): CA 52.975 52.975 53.452 -0.477 RESID 164 (R): CB 34.260 34.260 32.279 1.981 RESID 165 (N): N 123.886 123.886 122.598 1.288 RESID 165 (N): CA 50.332 50.332 52.090 -1.758 RESID 165 (N): CB 39.487 39.487 39.948 -0.461 RESID 166 (K): N 118.469 118.469 119.470 -1.001 RESID 166 (K): CA 58.430 58.430 59.394 -0.964 RESID 166 (K): CB 30.918 30.918 32.328 -1.410 RESID 167 (D): N 118.177 118.177 116.126 2.051 RESID 167 (D): CA 54.212 54.212 56.484 -2.272 RESID 167 (D): CB 41.178 41.178 41.111 0.068 RESID 168 (G): N 107.922 107.922 104.305 3.617 RESID 168 (G): CA 44.783 44.783 44.898 -0.115 RESID 169 (R): N 124.284 124.284 120.397 3.887 RESID 169 (R): CA 56.106 56.106 56.524 -0.418 RESID 169 (R): CB 29.648 29.648 31.306 -1.658 RESID 171 (G): N 112.491 112.491 114.237 -1.746 RESID 171 (G): CA 45.361 45.361 44.406 0.955 RESID 172 (M): N 117.288 117.288 120.219 -2.931 RESID 172 (M): CA 53.536 53.536 54.740 -1.204 RESID 172 (M): CB 30.838 30.838 33.325 -2.487 RESID 173 (I): N 113.348 113.348 118.858 -5.510 RESID 173 (I): CA 56.284 56.284 57.780 -1.496 RESID 173 (I): CB 40.870 40.870 40.767 0.103 RESID 174 (P): CA 66.290 66.290 60.800 5.489 RESID 174 (P): CB 28.993 28.993 30.999 -2.006 RESID 175 (V): N 127.997 127.997 123.312 4.685 RESID 175 (V): CA 59.356 59.356 67.338 -7.982 RESID 177 (Y): N 115.832 115.832 116.370 -0.538 RESID 177 (Y): CA 56.756 56.756 56.769 -0.013 RESID 177 (Y): CB 37.507 37.507 39.206 -1.699 RESID 178 (V): N 111.416 111.416 113.609 -2.193 RESID 178 (V): CA 58.307 58.307 58.949 -0.642 RESID 178 (V): CB 34.602 34.602 35.413 -0.811 RESID 179 (E): N 118.608 118.608 123.707 -5.099 RESID 179 (E): CA 53.114 53.114 54.713 -1.599 RESID 179 (E): CB 32.712 32.712 33.076 -0.364 RESID 180 (K): N 124.230 124.230 123.823 0.407 RESID 180 (K): CA 57.318 57.318 56.624 0.694 RESID 180 (K): CB 31.675 31.675 33.358 -1.683 RESID 181 (L): N 125.291 125.291 122.265 3.026 RESID 181 (L): CA 54.470 54.470 54.813 -0.343 RESID 181 (L): CB 41.625 41.625 42.935 -1.310 RESID 182 (V): N 123.378 123.378 119.987 3.391 RESID 182 (V): CA 61.613 61.613 63.640 -2.027 RESID 182 (V): CB 32.085 32.085 31.651 0.434 RESID 183 (R): N 125.862 125.862 128.643 -2.781 RESID 183 (R): CA 57.801 57.801 55.964 1.837 RESID 183 (R): CB 30.091 30.091 30.646 -0.555 RESID 185 (S): N 116.511 116.511 117.219 -0.708 RESID 185 (S): CA 58.428 58.428 57.066 1.362 RESID 185 (S): CB 69.737 69.737 62.563 7.174 RESID 190 (H): CA 54.229 54.229 55.437 -1.208 RESID 190 (H): CB 35.112 35.112 30.975 4.137 RESID 191 (G): N 109.535 109.535 111.278 -1.743 RESID 191 (G): CA 45.227 45.227 44.459 0.768 RESID 192 (N): N 118.891 118.891 116.674 2.217 RESID 192 (N): HA 4.312 4.312 4.944 -0.632 RESID 192 (N): CA 57.787 57.787 51.917 5.870 RESID 193 (R): N 120.781 120.781 120.556 0.225 RESID 197 (S): HA 4.382 4.382 4.493 -0.111 RESID 197 (S): CA 58.661 58.661 58.050 0.611 RESID 197 (S): CB 62.966 62.966 64.875 -1.909 RESID 198 (Y): N 121.459 121.459 122.757 -1.298 RESID 198 (Y): HA 4.544 4.544 4.595 -0.051 RESID 198 (Y): CA 58.061 58.061 58.033 0.028 RESID 198 (Y): CB 38.732 38.732 39.868 -1.137 RESID 199 (G): N 110.072 110.072 111.765 -1.693 RESID 199 (G): CA 45.218 45.218 45.348 -0.130 RESID 200 (I): N 121.539 121.539 123.284 -1.745 RESID 200 (I): CA 58.102 58.102 57.106 0.996 RESID 200 (I): CB 37.760 37.760 39.843 -2.083 RESID 201 (P): CA 53.893 53.893 63.083 -9.190 RESID 201 (P): CB 29.042 29.042 31.526 -2.484 RESID 202 (E): N 122.461 122.461 123.594 -1.133 RESID 202 (E): CA 62.490 62.490 56.325 6.165 RESID 202 (E): CB 31.170 31.170 29.436 1.734 RESID 203 (P): CA 62.803 62.803 62.157 0.646 RESID 203 (P): CB 31.220 31.220 32.596 -1.376 RESID 204 (A): N 123.314 123.314 124.513 -1.199 RESID 204 (A): HA 4.182 4.182 4.402 -0.220 RESID 204 (A): CA 52.675 52.675 52.297 0.378 RESID 204 (A): CB 19.451 19.451 20.288 -0.837 RESID 205 (H): N 117.874 117.874 121.808 -3.934 RESID 209 (Q): N 119.785 119.785 120.397 -0.612 RESID 209 (Q): CA 61.474 61.474 53.870 7.604 RESID 209 (Q): CB 32.039 32.039 28.845 3.194 RESID 210 (P): HA 4.338 4.338 4.556 -0.218 RESID 210 (P): CA 63.538 63.538 63.350 0.188 RESID 211 (Q): N 119.284 119.284 122.943 -3.659 RESID 211 (Q): HA 4.377 4.377 4.429 -0.052 RESID 211 (Q): CA 55.859 55.859 54.768 1.091 RESID 211 (Q): CB 29.577 29.577 27.218 2.359 RESID 212 (T): CB 69.890 69.890 67.518 2.372 RESID 213 (T): N 108.487 108.487 115.763 -7.276 RESID 213 (T): CA 61.236 61.236 62.688 -1.452 RESID 213 (T): CB 69.091 69.091 70.761 -1.670 RESID 214 (T): N 119.432 119.432 116.022 3.410 RESID 214 (T): CA 59.425 59.425 61.754 -2.329 RESID 214 (T): CB 69.251 69.251 69.014 0.237 RESID 215 (P): HA 4.361 4.361 4.462 -0.101 RESID 215 (P): CA 63.320 63.320 62.901 0.419 RESID 215 (P): CB 31.918 31.918 32.051 -0.133 RESID 216 (L): N 121.605 121.605 125.732 -4.127 RESID 216 (L): CA 52.203 52.203 53.191 -0.988 RESID 216 (L): CB 42.451 42.451 41.629 0.822 RESID 217 (P): HA 4.398 4.398 4.391 0.007 RESID 217 (P): CA 62.984 62.984 63.404 -0.420 RESID 217 (P): CB 31.968 31.968 32.434 -0.466 RESID 218 (A): N 124.044 124.044 122.585 1.459 RESID 218 (A): HA 4.309 4.309 4.060 0.249 RESID 218 (A): CA 52.379 52.379 53.817 -1.438 RESID 218 (A): CB 19.245 19.245 17.727 1.518 RESID 219 (V): N 118.897 118.897 116.973 1.924 RESID 219 (V): HA 4.142 4.142 4.454 -0.312 RESID 219 (V): CA 62.102 62.102 61.128 0.974 RESID 219 (V): CB 32.923 32.923 33.786 -0.863 RESID 220 (S): N 119.045 119.045 119.518 -0.473 RESID 220 (S): HA 4.435 4.435 4.617 -0.182 RESID 220 (S): CA 58.436 58.436 58.685 -0.249 RESID 220 (S): CB 63.938 63.938 62.298 1.639 RESID 221 (G): N 110.998 110.998 111.216 -0.218 RESID 221 (G): CA 45.286 45.286 45.505 -0.219 RESID 222 (S): N 115.516 115.516 116.891 -1.375 RESID 222 (S): HA 4.763 4.763 4.830 -0.067 RESID 222 (S): CA 56.407 56.407 56.913 -0.506 RESID 222 (S): CB 64.090 64.090 63.811 0.279 RESID 223 (P): HA 4.417 4.417 4.494 -0.077 RESID 223 (P): CA 63.805 63.805 62.996 0.809 RESID 223 (P): CB 32.081 32.081 32.038 0.043 RESID 224 (G): N 109.177 109.177 111.955 -2.778 RESID 224 (G): CA 45.182 45.182 45.265 -0.083 RESID 225 (A): N 123.624 123.624 125.016 -1.392 RESID 225 (A): CA 51.878 51.878 52.125 -0.247 RESID 225 (A): CB 19.169 19.169 19.005 0.164 RESID 226 (A): N 123.209 123.209 122.685 0.524 RESID 226 (A): HA 4.350 4.350 4.733 -0.383 RESID 226 (A): CA 52.535 52.535 51.920 0.614 RESID 226 (A): CB 19.171 19.171 20.235 -1.064 RESID 227 (I): N 120.082 120.082 120.406 -0.324 RESID 227 (I): HA 4.177 4.177 3.648 0.529 RESID 227 (I): CA 61.018 61.018 63.328 -2.310 RESID 227 (I): CB 38.872 38.872 36.599 2.273 RESID 228 (T): N 117.201 117.201 114.765 2.436 RESID 228 (T): HA 4.187 4.187 4.716 -0.529 RESID 228 (T): CA 57.639 57.639 60.480 -2.841 RESID 228 (T): CB 69.945 69.945 68.710 1.235 RESID 229 (P): HA 4.409 4.409 4.553 -0.144 RESID 229 (P): CA 62.815 62.815 62.514 0.301 RESID 229 (P): CB 32.179 32.179 32.531 -0.352 RESID 230 (L): N 123.595 123.595 119.954 3.641 RESID 230 (L): HA 4.595 4.595 4.664 -0.069 RESID 230 (L): CA 53.030 53.030 56.078 -3.049 RESID 230 (L): CB 41.725 41.725 40.462 1.263 RESID 231 (P): HA 4.424 4.424 4.521 -0.097 RESID 231 (P): CA 63.144 63.144 62.856 0.288 RESID 231 (P): CB 32.082 32.082 30.438 1.644 RESID 232 (S): N 115.140 115.140 118.921 -3.781 RESID 232 (S): HA 4.492 4.492 4.547 -0.055 RESID 232 (S): CA 58.152 58.152 57.743 0.409 RESID 232 (S): CB 64.017 64.017 63.971 0.046 RESID 233 (T): N 115.138 115.138 122.467 -7.329 RESID 233 (T): HA 4.403 4.403 4.345 0.058 RESID 233 (T): CA 61.889 61.889 62.272 -0.383 RESID 233 (T): CB 69.451 69.451 69.543 -0.092 RESID 234 (Q): N 122.022 122.022 119.398 2.624 RESID 234 (Q): HA 4.295 4.295 3.867 0.428 RESID 234 (Q): CA 56.382 56.382 56.087 0.295 RESID 234 (Q): CB 29.506 29.506 27.722 1.784 RESID 235 (N): N 119.590 119.590 124.027 -4.437 RESID 235 (N): HA 4.775 4.775 4.636 0.139 RESID 235 (N): CA 53.191 53.191 53.455 -0.264 RESID 235 (N): CB 39.307 39.307 38.477 0.830 RESID 236 (G): N 109.407 109.407 110.557 -1.150 RESID 236 (G): CA 44.727 44.727 44.989 -0.262 RESID 237 (P): HA 4.398 4.398 5.144 -0.746 RESID 237 (P): CA 62.860 62.860 61.356 1.504 RESID 237 (P): CB 32.417 32.417 33.051 -0.634 RESID 238 (V): N 120.579 120.579 122.040 -1.461 RESID 238 (V): HA 4.195 4.195 3.866 0.329 RESID 238 (V): CA 61.173 61.173 61.218 -0.045 RESID 238 (V): CB 34.301 34.301 33.712 0.589 RESID 239 (F): N 123.541 123.541 124.124 -0.583 RESID 239 (F): HA 5.488 5.488 4.718 0.770 RESID 239 (F): CA 57.022 57.022 56.486 0.536 RESID 239 (F): CB 42.509 42.509 38.964 3.545 RESID 240 (A): N 120.910 120.910 127.175 -6.265 RESID 240 (A): HA 5.246 5.246 5.501 -0.255 RESID 240 (A): CA 50.223 50.223 50.206 0.017 RESID 240 (A): CB 23.672 23.672 21.774 1.898 RESID 241 (K): N 121.243 121.243 124.655 -3.412 RESID 241 (K): HA 5.381 5.381 5.059 0.322 RESID 241 (K): CA 53.648 53.648 54.588 -0.940 RESID 241 (K): CB 35.387 35.387 32.734 2.653 RESID 242 (A): N 126.865 126.865 128.884 -2.019 RESID 242 (A): HA 4.777 4.777 4.489 0.288 RESID 242 (A): CA 52.722 52.722 51.624 1.098 RESID 242 (A): CB 19.246 19.246 18.979 0.267 RESID 243 (I): N 118.787 118.787 118.638 0.149 RESID 243 (I): HA 4.454 4.454 4.166 0.288 RESID 243 (I): CA 60.613 60.613 62.129 -1.516 RESID 243 (I): CB 39.232 39.232 38.145 1.087 RESID 244 (Q): N 121.635 121.635 118.626 3.009 RESID 244 (Q): HA 4.283 4.283 4.551 -0.268 RESID 244 (Q): CA 54.750 54.750 54.152 0.598 RESID 244 (Q): CB 32.262 32.262 32.326 -0.064 RESID 245 (K): N 124.348 124.348 123.097 1.251 RESID 245 (K): HA 3.962 3.962 4.315 -0.353 RESID 245 (K): CA 56.413 56.413 56.161 0.251 RESID 245 (K): CB 33.822 33.822 33.589 0.233 RESID 246 (R): N 127.188 127.188 126.120 1.068 RESID 246 (R): HA 4.662 4.662 4.665 -0.003 RESID 246 (R): CA 56.006 56.006 55.382 0.624 RESID 246 (R): CB 32.987 32.987 33.443 -0.456 RESID 247 (V): HA 4.518 4.518 4.574 -0.056 RESID 247 (V): CA 59.559 59.559 58.241 1.318 RESID 248 (P): HA 4.329 4.329 4.675 -0.346 RESID 248 (P): CA 62.064 62.064 62.548 -0.484 RESID 248 (P): CB 33.002 33.002 31.615 1.387 RESID 249 (C): HA 4.260 4.260 4.262 -0.002 RESID 249 (C): CA 55.886 55.886 57.666 -1.780 RESID 249 (C): CB 34.146 34.146 29.307 4.839 RESID 250 (A): HA 3.927 3.927 4.062 -0.135 RESID 250 (A): CA 54.881 54.881 53.819 1.062 RESID 250 (A): CB 18.442 18.442 18.304 0.138 RESID 251 (Y): N 110.680 110.680 115.823 -5.143 RESID 251 (Y): HA 4.490 4.490 4.519 -0.029 RESID 251 (Y): CA 56.770 56.770 56.744 0.026 RESID 251 (Y): CB 37.208 37.208 38.065 -0.857 RESID 252 (D): N 121.861 121.861 120.046 1.815 RESID 252 (D): HA 4.760 4.760 4.209 0.551 RESID 252 (D): CA 52.807 52.807 56.581 -3.774 RESID 252 (D): CB 40.449 40.449 40.231 0.218 RESID 253 (K): N 123.166 123.166 118.363 4.803 RESID 253 (K): HA 4.265 4.265 3.952 0.313 RESID 253 (K): CA 57.598 57.598 57.452 0.146 RESID 253 (K): CB 32.102 32.102 31.427 0.675 RESID 254 (T): N 108.359 108.359 108.600 -0.241 RESID 254 (T): HA 4.514 4.514 3.856 0.658 RESID 254 (T): CA 61.588 61.588 63.877 -2.289 RESID 254 (T): CB 69.820 69.820 67.025 2.795 RESID 255 (A): N 124.773 124.773 123.420 1.353 RESID 255 (A): HA 4.511 4.511 4.538 -0.027 RESID 255 (A): CA 51.921 51.921 51.357 0.564 RESID 255 (A): CB 20.296 20.296 19.608 0.688 RESID 256 (L): N 124.291 124.291 125.830 -1.539 RESID 256 (L): HA 4.328 4.328 4.448 -0.120 RESID 256 (L): CA 54.102 54.102 54.115 -0.014 RESID 256 (L): CB 44.665 44.665 43.721 0.945 RESID 257 (A): N 129.605 129.605 128.430 1.175 RESID 257 (A): HA 4.446 4.446 4.391 0.055 RESID 257 (A): CA 51.731 51.731 52.073 -0.342 RESID 257 (A): CB 19.140 19.140 19.238 -0.098 RESID 258 (L): N 119.314 119.314 125.369 -6.055 RESID 258 (L): HA 4.783 4.783 4.675 0.108 RESID 258 (L): CA 53.748 53.748 53.502 0.246 RESID 258 (L): CB 46.415 46.415 46.050 0.365 RESID 259 (E): N 123.840 123.840 122.215 1.625 RESID 259 (E): HA 4.437 4.437 4.486 -0.049 RESID 259 (E): CA 53.556 53.556 54.341 -0.785 RESID 259 (E): CB 31.199 31.199 31.735 -0.536 RESID 260 (V): N 122.142 122.142 120.893 1.249 RESID 260 (V): HA 2.925 2.925 4.035 -1.110 RESID 260 (V): CA 65.971 65.971 62.751 3.220 RESID 260 (V): CB 30.788 30.788 31.880 -1.091 RESID 261 (G): N 116.007 116.007 117.290 -1.283 RESID 261 (G): CA 44.670 44.670 44.627 0.043 RESID 262 (D): N 121.962 121.962 120.879 1.083 RESID 262 (D): HA 4.410 4.410 4.703 -0.293 RESID 262 (D): CA 55.989 55.989 52.913 3.076 RESID 262 (D): CB 41.819 41.819 42.239 -0.419 RESID 263 (I): N 121.474 121.474 124.131 -2.657 RESID 263 (I): HA 4.691 4.691 4.303 0.388 RESID 263 (I): CA 60.106 60.106 59.577 0.529 RESID 263 (I): CB 36.987 36.987 37.066 -0.079 RESID 264 (V): N 128.739 128.739 129.852 -1.113 RESID 264 (V): HA 4.338 4.338 3.973 0.365 RESID 264 (V): CA 60.119 60.119 61.459 -1.341 RESID 264 (V): CB 34.541 34.541 30.580 3.961 RESID 265 (K): N 128.128 128.128 129.379 -1.251 RESID 265 (K): HA 4.343 4.343 4.639 -0.296 RESID 265 (K): CA 55.549 55.549 55.341 0.208 RESID 265 (K): CB 33.148 33.148 31.724 1.424 RESID 266 (V): N 129.602 129.602 125.953 3.649 RESID 266 (V): HA 4.316 4.316 4.317 -0.001 RESID 266 (V): CA 63.648 63.648 60.929 2.719 RESID 266 (V): CB 31.499 31.499 33.997 -2.498 RESID 267 (T): N 120.014 120.014 121.043 -1.029 RESID 267 (T): HA 4.297 4.297 4.696 -0.399 RESID 267 (T): CA 62.574 62.574 62.160 0.414 RESID 267 (T): CB 68.707 68.707 69.882 -1.175 RESID 268 (R): N 120.869 120.869 122.923 -2.054 RESID 268 (R): HA 4.257 4.257 4.599 -0.342 RESID 268 (R): CA 57.117 57.117 54.787 2.330 RESID 268 (R): CB 33.829 33.829 31.665 2.164 RESID 269 (M): N 125.443 125.443 125.365 0.078 RESID 269 (M): HA 3.196 3.196 4.587 -1.391 RESID 269 (M): CA 53.970 53.970 54.680 -0.710 RESID 269 (M): CB 32.676 32.676 34.605 -1.929 RESID 270 (N): N 119.118 119.118 124.199 -5.081 RESID 270 (N): HA 4.634 4.634 4.950 -0.316 RESID 270 (N): CA 53.644 53.644 52.460 1.184 RESID 270 (N): CB 39.845 39.845 39.772 0.073 RESID 271 (I): N 122.517 122.517 121.067 1.450 RESID 271 (I): HA 4.108 4.108 4.349 -0.241 RESID 271 (I): CA 62.604 62.604 61.087 1.518 RESID 271 (I): CB 38.198 38.198 35.578 2.620 RESID 272 (N): HA 4.527 4.527 4.736 -0.209 RESID 272 (N): CA 53.225 53.225 53.167 0.058 RESID 272 (N): CB 37.565 37.565 39.680 -2.115 RESID 273 (G): N 107.075 107.075 108.523 -1.448 RESID 273 (G): CA 45.635 45.635 44.907 0.728 RESID 274 (Q): N 120.689 120.689 119.674 1.015 RESID 274 (Q): HA 4.551 4.551 4.452 0.099 RESID 274 (Q): CA 54.556 54.556 54.067 0.489 RESID 274 (Q): CB 28.572 28.572 30.619 -2.047 RESID 275 (W): N 125.527 125.527 123.126 2.401 RESID 275 (W): HA 4.853 4.853 4.893 -0.040 RESID 275 (W): CA 54.454 54.454 54.245 0.209 RESID 275 (W): CB 32.069 32.069 32.586 -0.517 RESID 276 (E): N 119.052 119.052 119.510 -0.458 RESID 276 (E): HA 5.190 5.190 5.321 -0.131 RESID 276 (E): CA 54.288 54.288 55.458 -1.170 RESID 276 (E): CB 33.643 33.643 31.686 1.958 RESID 277 (G): N 111.446 111.446 111.308 0.138 RESID 277 (G): CA 46.723 46.723 43.607 3.116 RESID 278 (E): N 117.774 117.774 123.348 -5.574 RESID 278 (E): HA 5.761 5.761 5.138 0.623 RESID 278 (E): CA 54.131 54.131 55.045 -0.914 RESID 278 (E): CB 34.534 34.534 31.632 2.902 RESID 279 (V): N 123.844 123.844 126.270 -2.426 RESID 279 (V): HA 4.457 4.457 4.388 0.069 RESID 279 (V): CA 61.400 61.400 61.166 0.234 RESID 279 (V): CB 34.674 34.674 34.632 0.042 RESID 280 (N): N 126.059 126.059 126.177 -0.118 RESID 280 (N): HA 4.426 4.426 4.426 -0.000 RESID 280 (N): CA 54.415 54.415 53.477 0.938 RESID 280 (N): CB 37.888 37.888 37.543 0.345 RESID 281 (G): N 104.651 104.651 103.402 1.249 RESID 281 (G): CA 45.638 45.638 45.042 0.596 RESID 282 (R): N 122.578 122.578 121.551 1.027 RESID 282 (R): HA 4.587 4.587 4.581 0.006 RESID 282 (R): CA 55.271 55.271 54.768 0.503 RESID 282 (R): CB 31.757 31.757 32.157 -0.400 RESID 283 (K): N 121.650 121.650 128.431 -6.781 RESID 283 (K): HA 5.564 5.564 5.316 0.248 RESID 283 (K): CA 54.693 54.693 55.653 -0.960 RESID 283 (K): CB 36.040 36.040 33.293 2.747 RESID 284 (G): CA 46.011 46.011 43.799 2.212 RESID 285 (L): N 119.679 119.679 121.324 -1.645 RESID 285 (L): HA 5.718 5.718 5.549 0.169 RESID 285 (L): CA 53.656 53.656 54.231 -0.575 RESID 285 (L): CB 44.813 44.813 43.034 1.779 RESID 286 (F): N 118.836 118.836 120.669 -1.833 RESID 286 (F): HA 4.991 4.991 5.237 -0.246 RESID 286 (F): CA 55.362 55.362 54.400 0.962 RESID 286 (F): CB 38.787 38.787 39.616 -0.829 RESID 287 (P): HA 4.757 4.757 4.204 0.553 RESID 287 (P): CA 61.416 61.416 62.106 -0.690 RESID 287 (P): CB 31.718 31.718 32.405 -0.687 RESID 288 (F): HA 3.384 3.384 3.918 -0.534 RESID 288 (F): CA 59.474 59.474 61.280 -1.806 RESID 288 (F): CB 34.987 34.987 38.922 -3.935 RESID 289 (T): N 107.955 107.955 110.495 -2.540 RESID 289 (T): HA 3.589 3.589 4.457 -0.868 RESID 289 (T): CA 62.243 62.243 63.259 -1.016 RESID 289 (T): CB 69.485 69.485 67.178 2.307 RESID 290 (H): N 119.228 119.228 115.687 3.541 RESID 290 (H): HA 4.196 4.196 4.927 -0.731 RESID 290 (H): CA 57.635 57.635 54.583 3.052 RESID 290 (H): CB 30.329 30.329 31.018 -0.689 RESID 291 (V): N 110.180 110.180 116.064 -5.884 RESID 291 (V): HA 5.432 5.432 4.891 0.541 RESID 291 (V): CA 58.301 58.301 59.128 -0.827 RESID 291 (V): CB 36.124 36.124 34.903 1.222 RESID 292 (K): N 119.426 119.426 121.254 -1.828 RESID 292 (K): HA 4.857 4.857 4.667 0.190 RESID 292 (K): CA 54.647 54.647 54.322 0.325 RESID 292 (K): CB 36.066 36.066 35.665 0.401 RESID 293 (I): N 128.690 128.690 127.453 1.237 RESID 293 (I): HA 4.509 4.509 4.512 -0.003 RESID 293 (I): CA 62.563 62.563 61.566 0.998 RESID 293 (I): CB 38.076 38.076 37.794 0.283 RESID 294 (F): N 126.639 126.639 127.538 -0.899 RESID 294 (F): HA 4.898 4.898 4.919 -0.021 RESID 294 (F): CA 56.335 56.335 55.663 0.672 RESID 294 (F): CB 41.872 41.872 41.541 0.331 RESID 295 (D): N 122.972 122.972 123.118 -0.146 RESID 295 (D): HA 4.980 4.980 4.722 0.258 RESID 295 (D): CA 51.109 51.109 51.279 -0.170 RESID 295 (D): CB 42.157 42.157 42.458 -0.301 RESID 296 (P): HA 4.415 4.415 4.278 0.137 RESID 296 (P): CA 63.547 63.547 63.984 -0.437 RESID 296 (P): CB 32.118 32.118 31.900 0.218 RESID 297 (Q): N 120.700 120.700 119.163 1.537 RESID 297 (Q): HA 4.274 4.274 4.278 -0.004 RESID 297 (Q): CA 56.427 56.427 55.517 0.910 RESID 297 (Q): CB 29.292 29.292 27.638 1.654 RESID 298 (N): HA 4.987 4.987 5.083 -0.096 RESID 298 (N): CA 50.948 50.948 51.286 -0.338 RESID 299 (P): CA 63.406 63.406 62.402 1.004 RESID 299 (P): CB 31.421 31.421 30.453 0.968 RESID 300 (D): N 119.529 119.529 121.889 -2.360 RESID 300 (D): CA 54.178 54.178 54.143 0.035 RESID 300 (D): CB 40.661 40.661 41.672 -1.011 RESID 301 (E): N 120.443 120.443 120.710 -0.267 RESID 301 (E): CA 56.188 56.188 56.131 0.057 RESID 301 (E): CB 29.507 29.507 30.310 -0.803 N HA C CA CB H RESID 3 (S): ----- 0.092 ----- -1.991 2.319 ----- RESID 4 (A): -0.727 0.026 ----- -0.498 2.930 ----- RESID 5 (R): 2.221 0.276 ----- -1.051 0.267 ----- RESID 6 (F): -4.259 0.217 ----- 0.890 0.164 ----- RESID 7 (D): 0.973 0.085 ----- -1.184 -0.832 ----- RESID 8 (S): ----- -0.701 ----- 2.299 ----- ----- RESID 9 (S): -2.640 -0.211 ----- -0.323 -0.270 ----- RESID 10 (D): -1.102 0.193 ----- -1.917 -1.801 ----- RESID 11 (R): -1.426 ----- ----- -0.701 0.070 ----- RESID 12 (S): 0.542 0.508 ----- 0.887 0.188 ----- RESID 13 (A): 1.242 -0.253 ----- 0.304 -0.476 ----- RESID 14 (W): -4.218 0.177 ----- -0.051 1.951 ----- RESID 15 (Y): -2.082 0.553 ----- -2.050 -2.126 ----- RESID 16 (M): 1.205 -0.013 ----- 0.238 8.920 ----- RESID 17 (G): -3.104 ----- ----- 0.253 ----- ----- RESID 18 (P): ----- 0.235 ----- 0.028 -1.919 ----- RESID 19 (V): 0.902 -0.228 ----- 1.046 -0.503 ----- RESID 20 (S): 12.110 0.278 ----- -0.605 2.431 ----- RESID 21 (R): -1.741 ----- ----- 1.033 0.442 ----- RESID 22 (Q): -2.893 -0.013 ----- 0.179 0.854 ----- RESID 23 (E): 2.677 -0.123 ----- 0.817 2.058 ----- RESID 24 (A): -0.512 -0.165 ----- 0.096 -0.169 ----- RESID 25 (Q): -1.006 -0.146 ----- 0.779 0.635 ----- RESID 26 (T): 2.877 -0.549 ----- 2.928 0.271 ----- RESID 27 (R): 1.560 -0.350 ----- 1.849 -1.282 ----- RESID 28 (L): -3.884 -0.275 ----- 1.371 1.573 ----- RESID 29 (Q): 2.382 -0.455 ----- 2.418 1.095 ----- RESID 30 (G): 5.126 ----- ----- -0.509 ----- ----- RESID 31 (Q): -2.994 0.379 ----- -4.540 0.365 ----- RESID 32 (R): 8.954 -0.516 ----- 1.604 -2.631 ----- RESID 33 (H): 0.121 -0.401 ----- -0.331 -1.349 ----- RESID 34 (G): -3.889 ----- ----- 0.887 ----- ----- RESID 35 (M): 5.304 0.432 ----- 0.007 -0.798 ----- RESID 36 (F): 5.597 0.245 ----- 0.684 2.325 ----- RESID 37 (L): -0.964 -0.580 ----- 0.804 -0.791 ----- RESID 38 (V): -1.221 0.815 ----- -0.219 0.433 ----- RESID 39 (R): -2.667 0.653 ----- -0.508 1.737 ----- RESID 40 (D): 0.699 -0.215 ----- 0.785 -0.667 ----- RESID 41 (S): -7.483 0.051 ----- -1.095 -0.244 ----- RESID 42 (S): 2.857 -0.004 ----- -0.240 0.364 ----- RESID 43 (T): ----- -0.255 ----- 1.737 -0.045 ----- RESID 44 (C): ----- 0.192 ----- -3.855 12.057 ----- RESID 45 (P): ----- -0.173 ----- -0.378 0.642 ----- RESID 46 (G): 0.766 ----- ----- 0.362 ----- ----- RESID 47 (D): 0.931 0.513 ----- -0.051 -2.134 ----- RESID 48 (Y): 2.271 -0.127 ----- 0.911 1.093 ----- RESID 49 (V): -1.955 0.310 ----- -0.653 1.441 ----- RESID 50 (L): -2.011 -0.129 ----- -0.292 1.682 ----- RESID 51 (S): 2.521 0.148 ----- 1.748 0.704 ----- RESID 52 (V): -3.478 0.539 ----- -1.565 1.174 ----- RESID 53 (S): -0.980 -0.017 ----- -0.269 -0.522 ----- RESID 54 (E): 3.910 -0.388 ----- 1.916 -1.659 ----- RESID 55 (N): 4.436 0.197 ----- 0.337 -0.374 ----- RESID 56 (S): 4.058 0.310 ----- 0.418 0.036 ----- RESID 57 (R): 3.729 0.520 ----- 0.226 -0.522 ----- RESID 58 (V): -1.890 0.339 ----- 0.278 3.454 ----- RESID 59 (S): 0.104 0.426 ----- -1.675 3.143 ----- RESID 60 (H): -4.785 0.313 ----- 0.327 3.802 ----- RESID 61 (Y): 0.966 -0.167 ----- 0.678 1.212 ----- RESID 62 (I): 1.230 -0.080 ----- 0.093 -0.532 ----- RESID 63 (I): -1.370 0.133 ----- -0.382 0.968 ----- RESID 64 (N): -2.533 -0.244 ----- 2.360 1.023 ----- RESID 65 (S): 4.666 -0.062 ----- 0.736 -0.287 ----- RESID 66 (L): -1.449 0.309 ----- -1.009 0.636 ----- RESID 68 (N): ----- -0.379 ----- 0.040 -1.705 ----- RESID 69 (R): -6.373 -0.728 ----- 1.203 -5.571 ----- RESID 70 (R): -2.672 0.135 ----- 0.663 -0.774 ----- RESID 71 (F): -1.988 -0.095 ----- 1.025 3.099 ----- RESID 72 (K): -2.522 0.482 ----- -0.134 2.412 ----- RESID 73 (I): -4.326 0.238 ----- -0.970 2.687 ----- RESID 74 (G): -0.412 ----- ----- 2.146 ----- ----- RESID 75 (D): 3.923 0.591 ----- -3.262 1.122 ----- RESID 76 (Q): -2.024 ----- ----- -0.877 3.357 ----- RESID 77 (E): -1.421 ----- ----- -1.108 2.599 ----- RESID 78 (F): -4.920 -0.020 ----- 0.378 4.029 ----- RESID 79 (D): 0.008 -0.016 ----- -0.137 0.780 ----- RESID 80 (H): -2.322 -0.034 ----- -0.642 0.975 ----- RESID 81 (L): 0.181 -0.337 ----- -1.194 -0.589 ----- RESID 82 (P): ----- -0.156 ----- 1.884 0.041 ----- RESID 83 (A): 4.668 -0.379 ----- 1.659 0.011 ----- RESID 84 (L): 7.004 -1.177 ----- 1.508 1.222 ----- RESID 85 (L): -1.782 -0.360 ----- -0.401 -0.133 ----- RESID 86 (E): -0.109 -0.480 ----- 1.009 0.311 ----- RESID 87 (F): 0.423 -0.218 ----- 2.773 -1.258 ----- RESID 88 (Y): -2.864 0.882 ----- 1.760 -0.682 ----- RESID 89 (K): -1.966 0.529 ----- 0.332 2.062 ----- RESID 90 (I): 0.557 0.116 ----- -0.552 2.147 ----- RESID 91 (H): -1.212 0.030 ----- -1.295 -1.894 ----- RESID 92 (Y): 2.228 -0.166 ----- 0.354 3.392 ----- RESID 93 (L): 3.418 -0.127 ----- -0.318 -3.057 ----- RESID 94 (D): 3.816 0.121 ----- 0.267 -1.873 ----- RESID 95 (T): -6.729 -0.225 ----- -3.158 0.953 ----- RESID 96 (T): 0.251 0.257 ----- -0.812 1.162 ----- RESID 97 (T): 2.426 ----- ----- -2.964 2.382 ----- RESID 98 (L): -5.127 0.150 ----- -0.080 0.041 ----- RESID 99 (I): -0.538 0.018 ----- 1.253 0.826 ----- RESID 100 (E): -3.097 ----- ----- -0.909 -1.893 ----- RESID 101 (P): ----- 1.261 ----- -9.249 -0.516 ----- RESID 102 (A): 3.991 0.243 ----- -0.180 -0.438 ----- RESID 103 (P): ----- -0.045 ----- -0.177 -0.220 ----- RESID 104 (R): ----- -0.222 ----- 1.082 ----- ----- RESID 106 (P): ----- ----- ----- -4.674 0.157 ----- RESID 107 (S): 5.219 ----- ----- 3.491 0.778 ----- RESID 109 (P): ----- ----- ----- -1.319 -1.206 ----- RESID 110 (M): 5.349 ----- ----- 0.269 -1.434 ----- RESID 111 (G): 1.026 ----- ----- 0.123 ----- ----- RESID 112 (S): 1.936 ----- ----- -2.610 -0.571 ----- RESID 114 (S): 5.886 ----- ----- 0.623 -1.580 ----- RESID 115 (A): 2.162 ----- ----- 1.699 -1.500 ----- RESID 120 (T): -4.374 ----- ----- -3.331 0.469 ----- RESID 121 (A): 2.013 ----- ----- -1.522 1.095 ----- RESID 123 (D): -2.428 ----- ----- 0.169 -2.813 ----- RESID 124 (N): -3.966 ----- ----- 0.255 -1.233 ----- RESID 125 (L): -1.721 ----- ----- -0.963 2.089 ----- RESID 126 (E): 0.718 ----- ----- -1.788 -1.067 ----- RESID 127 (Y): 1.384 ----- ----- -0.535 2.244 ----- RESID 128 (V): -12.038 ----- ----- -3.098 -1.481 ----- RESID 129 (R): -2.443 ----- ----- -0.824 -0.420 ----- RESID 130 (T): 2.479 ----- ----- -0.052 -1.301 ----- RESID 131 (L): -0.196 ----- ----- 0.274 0.466 ----- RESID 132 (Y): -5.737 ----- ----- -4.870 1.768 ----- RESID 133 (D): -0.265 ----- ----- -1.113 1.661 ----- RESID 134 (F): -1.333 ----- ----- -3.226 -1.714 ----- RESID 137 (N): 2.755 ----- ----- -9.364 ----- ----- RESID 138 (D): 3.919 ----- ----- -2.716 ----- ----- RESID 139 (A): 2.345 ----- ----- 0.942 -0.030 ----- RESID 140 (E): -0.392 ----- ----- -0.737 -2.684 ----- RESID 141 (D): 2.344 ----- ----- 1.026 -4.161 ----- RESID 142 (L): 4.611 ----- ----- -0.682 -1.945 ----- RESID 144 (F): -6.895 ----- ----- 0.517 -0.752 ----- RESID 145 (K): 1.624 ----- ----- -2.208 -0.836 ----- RESID 146 (K): 4.673 ----- ----- 0.379 -0.225 ----- RESID 148 (E): 0.384 ----- ----- 2.440 0.075 ----- RESID 149 (I): -4.016 ----- ----- -1.178 -1.118 ----- RESID 150 (L): 2.932 ----- ----- -0.957 -1.887 ----- RESID 152 (I): -3.511 ----- ----- -1.518 -0.609 ----- RESID 154 (E): 0.887 ----- ----- 0.155 -0.821 ----- RESID 155 (K): -2.827 ----- ----- 0.499 -0.383 ----- RESID 157 (E): ----- ----- ----- -0.651 1.182 ----- RESID 158 (E): -2.273 ----- ----- -0.303 -0.264 ----- RESID 159 (Q): -6.822 ----- ----- -1.387 -1.135 ----- RESID 160 (W): -0.311 ----- ----- -0.056 -0.483 ----- RESID 161 (W): -0.953 ----- ----- -2.594 0.409 ----- RESID 162 (S): -2.991 ----- ----- -0.669 1.410 ----- RESID 163 (A): 2.416 ----- ----- -0.367 3.638 ----- RESID 164 (R): -1.832 ----- ----- -0.477 1.981 ----- RESID 165 (N): 1.288 ----- ----- -1.758 -0.461 ----- RESID 166 (K): -1.001 ----- ----- -0.964 -1.410 ----- RESID 167 (D): 2.051 ----- ----- -2.272 0.068 ----- RESID 168 (G): 3.617 ----- ----- -0.115 ----- ----- RESID 169 (R): 3.887 ----- ----- -0.418 -1.658 ----- RESID 171 (G): -1.746 ----- ----- 0.955 ----- ----- RESID 172 (M): -2.931 ----- ----- -1.204 -2.487 ----- RESID 173 (I): -5.510 ----- ----- -1.496 0.103 ----- RESID 174 (P): ----- ----- ----- 5.489 -2.006 ----- RESID 175 (V): 4.685 ----- ----- -7.982 ----- ----- RESID 177 (Y): -0.538 ----- ----- -0.013 -1.699 ----- RESID 178 (V): -2.193 ----- ----- -0.642 -0.811 ----- RESID 179 (E): -5.099 ----- ----- -1.599 -0.364 ----- RESID 180 (K): 0.407 ----- ----- 0.694 -1.683 ----- RESID 181 (L): 3.026 ----- ----- -0.343 -1.310 ----- RESID 182 (V): 3.391 ----- ----- -2.027 0.434 ----- RESID 183 (R): -2.781 ----- ----- 1.837 -0.555 ----- RESID 185 (S): -0.708 ----- ----- 1.362 7.174 ----- RESID 190 (H): ----- ----- ----- -1.208 4.137 ----- RESID 191 (G): -1.743 ----- ----- 0.768 ----- ----- RESID 192 (N): 2.217 -0.632 ----- 5.870 ----- ----- RESID 193 (R): 0.225 ----- ----- ----- ----- ----- RESID 197 (S): ----- -0.111 ----- 0.611 -1.909 ----- RESID 198 (Y): -1.298 -0.051 ----- 0.028 -1.137 ----- RESID 199 (G): -1.693 ----- ----- -0.130 ----- ----- RESID 200 (I): -1.745 ----- ----- 0.996 -2.083 ----- RESID 201 (P): ----- ----- ----- -9.190 -2.484 ----- RESID 202 (E): -1.133 ----- ----- 6.165 1.734 ----- RESID 203 (P): ----- ----- ----- 0.646 -1.376 ----- RESID 204 (A): -1.199 -0.220 ----- 0.378 -0.837 ----- RESID 205 (H): -3.934 ----- ----- ----- ----- ----- RESID 209 (Q): -0.612 ----- ----- 7.604 3.194 ----- RESID 210 (P): ----- -0.218 ----- 0.188 ----- ----- RESID 211 (Q): -3.659 -0.052 ----- 1.091 2.359 ----- RESID 212 (T): ----- ----- ----- ----- 2.372 ----- RESID 213 (T): -7.276 ----- ----- -1.452 -1.670 ----- RESID 214 (T): 3.410 ----- ----- -2.329 0.237 ----- RESID 215 (P): ----- -0.101 ----- 0.419 -0.133 ----- RESID 216 (L): -4.127 ----- ----- -0.988 0.822 ----- RESID 217 (P): ----- 0.007 ----- -0.420 -0.466 ----- RESID 218 (A): 1.459 0.249 ----- -1.438 1.518 ----- RESID 219 (V): 1.924 -0.312 ----- 0.974 -0.863 ----- RESID 220 (S): -0.473 -0.182 ----- -0.249 1.639 ----- RESID 221 (G): -0.218 ----- ----- -0.219 ----- ----- RESID 222 (S): -1.375 -0.067 ----- -0.506 0.279 ----- RESID 223 (P): ----- -0.077 ----- 0.809 0.043 ----- RESID 224 (G): -2.778 ----- ----- -0.083 ----- ----- RESID 225 (A): -1.392 ----- ----- -0.247 0.164 ----- RESID 226 (A): 0.524 -0.383 ----- 0.614 -1.064 ----- RESID 227 (I): -0.324 0.529 ----- -2.310 2.273 ----- RESID 228 (T): 2.436 -0.529 ----- -2.841 1.235 ----- RESID 229 (P): ----- -0.144 ----- 0.301 -0.352 ----- RESID 230 (L): 3.641 -0.069 ----- -3.049 1.263 ----- RESID 231 (P): ----- -0.097 ----- 0.288 1.644 ----- RESID 232 (S): -3.781 -0.055 ----- 0.409 0.046 ----- RESID 233 (T): -7.329 0.058 ----- -0.383 -0.092 ----- RESID 234 (Q): 2.624 0.428 ----- 0.295 1.784 ----- RESID 235 (N): -4.437 0.139 ----- -0.264 0.830 ----- RESID 236 (G): -1.150 ----- ----- -0.262 ----- ----- RESID 237 (P): ----- -0.746 ----- 1.504 -0.634 ----- RESID 238 (V): -1.461 0.329 ----- -0.045 0.589 ----- RESID 239 (F): -0.583 0.770 ----- 0.536 3.545 ----- RESID 240 (A): -6.265 -0.255 ----- 0.017 1.898 ----- RESID 241 (K): -3.412 0.322 ----- -0.940 2.653 ----- RESID 242 (A): -2.019 0.288 ----- 1.098 0.267 ----- RESID 243 (I): 0.149 0.288 ----- -1.516 1.087 ----- RESID 244 (Q): 3.009 -0.268 ----- 0.598 -0.064 ----- RESID 245 (K): 1.251 -0.353 ----- 0.251 0.233 ----- RESID 246 (R): 1.068 -0.003 ----- 0.624 -0.456 ----- RESID 247 (V): ----- -0.056 ----- 1.318 ----- ----- RESID 248 (P): ----- -0.346 ----- -0.484 1.387 ----- RESID 249 (C): ----- -0.002 ----- -1.780 4.839 ----- RESID 250 (A): ----- -0.135 ----- 1.062 0.138 ----- RESID 251 (Y): -5.143 -0.029 ----- 0.026 -0.857 ----- RESID 252 (D): 1.815 0.551 ----- -3.774 0.218 ----- RESID 253 (K): 4.803 0.313 ----- 0.146 0.675 ----- RESID 254 (T): -0.241 0.658 ----- -2.289 2.795 ----- RESID 255 (A): 1.353 -0.027 ----- 0.564 0.688 ----- RESID 256 (L): -1.539 -0.120 ----- -0.014 0.945 ----- RESID 257 (A): 1.175 0.055 ----- -0.342 -0.098 ----- RESID 258 (L): -6.055 0.108 ----- 0.246 0.365 ----- RESID 259 (E): 1.625 -0.049 ----- -0.785 -0.536 ----- RESID 260 (V): 1.249 -1.110 ----- 3.220 -1.091 ----- RESID 261 (G): -1.283 ----- ----- 0.043 ----- ----- RESID 262 (D): 1.083 -0.293 ----- 3.076 -0.419 ----- RESID 263 (I): -2.657 0.388 ----- 0.529 -0.079 ----- RESID 264 (V): -1.113 0.365 ----- -1.341 3.961 ----- RESID 265 (K): -1.251 -0.296 ----- 0.208 1.424 ----- RESID 266 (V): 3.649 -0.001 ----- 2.719 -2.498 ----- RESID 267 (T): -1.029 -0.399 ----- 0.414 -1.175 ----- RESID 268 (R): -2.054 -0.342 ----- 2.330 2.164 ----- RESID 269 (M): 0.078 -1.391 ----- -0.710 -1.929 ----- RESID 270 (N): -5.081 -0.316 ----- 1.184 0.073 ----- RESID 271 (I): 1.450 -0.241 ----- 1.518 2.620 ----- RESID 272 (N): ----- -0.209 ----- 0.058 -2.115 ----- RESID 273 (G): -1.448 ----- ----- 0.728 ----- ----- RESID 274 (Q): 1.015 0.099 ----- 0.489 -2.047 ----- RESID 275 (W): 2.401 -0.040 ----- 0.209 -0.517 ----- RESID 276 (E): -0.458 -0.131 ----- -1.170 1.958 ----- RESID 277 (G): 0.138 ----- ----- 3.116 ----- ----- RESID 278 (E): -5.574 0.623 ----- -0.914 2.902 ----- RESID 279 (V): -2.426 0.069 ----- 0.234 0.042 ----- RESID 280 (N): -0.118 -0.000 ----- 0.938 0.345 ----- RESID 281 (G): 1.249 ----- ----- 0.596 ----- ----- RESID 282 (R): 1.027 0.006 ----- 0.503 -0.400 ----- RESID 283 (K): -6.781 0.248 ----- -0.960 2.747 ----- RESID 284 (G): ----- ----- ----- 2.212 ----- ----- RESID 285 (L): -1.645 0.169 ----- -0.575 1.779 ----- RESID 286 (F): -1.833 -0.246 ----- 0.962 -0.829 ----- RESID 287 (P): ----- 0.553 ----- -0.690 -0.687 ----- RESID 288 (F): ----- -0.534 ----- -1.806 -3.935 ----- RESID 289 (T): -2.540 -0.868 ----- -1.016 2.307 ----- RESID 290 (H): 3.541 -0.731 ----- 3.052 -0.689 ----- RESID 291 (V): -5.884 0.541 ----- -0.827 1.222 ----- RESID 292 (K): -1.828 0.190 ----- 0.325 0.401 ----- RESID 293 (I): 1.237 -0.003 ----- 0.998 0.283 ----- RESID 294 (F): -0.899 -0.021 ----- 0.672 0.331 ----- RESID 295 (D): -0.146 0.258 ----- -0.170 -0.301 ----- RESID 296 (P): ----- 0.137 ----- -0.437 0.218 ----- RESID 297 (Q): 1.537 -0.004 ----- 0.910 1.654 ----- RESID 298 (N): ----- -0.096 ----- -0.338 ----- ----- RESID 299 (P): ----- ----- ----- 1.004 0.968 ----- RESID 300 (D): -2.360 ----- ----- 0.035 -1.011 ----- RESID 301 (E): -0.267 ----- ----- 0.057 -0.803 ----- DATA CS_STAT_INFO N RMS: 3.248 ppm Count: 232 Average Difference: 0.366 +/- 3.234 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 182 Average Difference: -0.003 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.925 ppm Count: 268 Average Difference: 0.139 +/- 1.923 ppm DATA CS_STAT_INFO CB RMS: 1.956 ppm Count: 242 Average Difference: -0.309 +/- 1.936 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.521 4.521 4.646 -0.125 RESID 2 (S): CA 58.326 58.326 57.344 0.982 RESID 2 (S): CB 64.062 64.062 64.784 -0.722 RESID 3 (S): HA 4.465 4.465 4.320 0.145 RESID 3 (S): CA 58.374 58.374 59.881 -1.507 RESID 3 (S): CB 63.920 63.920 63.645 0.275 RESID 4 (A): N 124.841 124.841 125.422 -0.581 RESID 4 (A): HA 4.547 4.547 4.347 0.200 RESID 4 (A): CA 52.737 52.737 52.675 0.062 RESID 4 (A): CB 19.741 19.741 19.028 0.713 RESID 5 (R): N 120.288 120.288 127.553 -7.265 RESID 5 (R): HA 4.524 4.524 4.705 -0.181 RESID 5 (R): CA 56.082 56.082 55.662 0.420 RESID 5 (R): CB 30.695 30.695 31.035 -0.340 RESID 6 (F): N 115.382 115.382 118.455 -3.073 RESID 6 (F): HA 4.786 4.786 4.801 -0.015 RESID 6 (F): CA 56.640 56.640 55.921 0.719 RESID 6 (F): CB 39.544 39.544 40.598 -1.054 RESID 7 (D): N 121.822 121.822 122.350 -0.528 RESID 7 (D): HA 4.846 4.846 4.504 0.342 RESID 7 (D): CA 52.327 52.327 55.490 -3.163 RESID 7 (D): CB 41.298 41.298 41.170 0.128 RESID 8 (S): HA 3.950 3.950 4.332 -0.382 RESID 8 (S): CA 61.937 61.937 60.342 1.595 RESID 9 (S): N 114.614 114.614 115.940 -1.326 RESID 9 (S): HA 4.529 4.529 4.723 -0.194 RESID 9 (S): CA 59.851 59.851 60.121 -0.270 RESID 9 (S): CB 64.246 64.246 63.777 0.469 RESID 10 (D): N 121.795 121.795 121.926 -0.131 RESID 10 (D): HA 4.730 4.730 4.660 0.070 RESID 10 (D): CA 52.432 52.432 53.656 -1.224 RESID 10 (D): CB 39.607 39.607 40.853 -1.246 RESID 11 (R): N 125.283 125.283 126.227 -0.944 RESID 11 (R): CA 57.384 57.384 58.730 -1.346 RESID 11 (R): CB 29.555 29.555 29.873 -0.318 RESID 12 (S): N 112.165 112.165 113.288 -1.123 RESID 12 (S): HA 4.695 4.695 4.180 0.515 RESID 12 (S): CA 60.785 60.785 60.226 0.559 RESID 12 (S): CB 62.889 62.889 62.620 0.269 RESID 13 (A): N 122.212 122.212 123.095 -0.883 RESID 13 (A): HA 4.216 4.216 4.452 -0.236 RESID 13 (A): CA 53.562 53.562 53.659 -0.097 RESID 13 (A): CB 19.424 19.424 19.481 -0.057 RESID 14 (W): N 107.511 107.511 112.314 -4.803 RESID 14 (W): HA 4.785 4.785 4.672 0.113 RESID 14 (W): CA 55.212 55.212 55.398 -0.185 RESID 14 (W): CB 32.776 32.776 31.120 1.656 RESID 15 (Y): N 122.295 122.295 124.255 -1.960 RESID 15 (Y): HA 5.436 5.436 5.025 0.411 RESID 15 (Y): CA 56.609 56.609 57.765 -1.156 RESID 15 (Y): CB 36.940 36.940 38.289 -1.349 RESID 16 (M): N 125.885 125.885 126.232 -0.347 RESID 16 (M): HA 4.462 4.462 4.520 -0.058 RESID 16 (M): CA 53.449 53.449 53.759 -0.310 RESID 16 (M): CB 41.114 41.114 32.311 8.803 RESID 17 (G): N 105.263 105.263 107.776 -2.513 RESID 17 (G): CA 45.803 45.803 45.421 0.382 RESID 18 (P): HA 4.675 4.675 4.470 0.205 RESID 18 (P): CA 63.647 63.647 63.310 0.337 RESID 18 (P): CB 29.276 29.276 30.231 -0.955 RESID 19 (V): N 125.399 125.399 121.889 3.510 RESID 19 (V): HA 4.011 4.011 4.418 -0.407 RESID 19 (V): CA 62.355 62.355 60.024 2.331 RESID 19 (V): CB 33.468 33.468 35.718 -2.249 RESID 20 (S): N 123.696 123.696 114.306 9.390 RESID 20 (S): HA 4.453 4.453 4.785 -0.332 RESID 20 (S): CA 57.631 57.631 57.602 0.029 RESID 20 (S): CB 65.951 65.951 65.065 0.886 RESID 21 (R): N 122.653 122.653 121.250 1.403 RESID 21 (R): CA 60.111 60.111 59.209 0.902 RESID 21 (R): CB 30.334 30.334 29.885 0.449 RESID 22 (Q): N 116.833 116.833 118.606 -1.773 RESID 22 (Q): HA 4.008 4.008 4.007 0.001 RESID 22 (Q): CA 59.095 59.095 59.369 -0.274 RESID 22 (Q): CB 29.249 29.249 28.420 0.829 RESID 23 (E): N 122.053 122.053 119.833 2.220 RESID 23 (E): HA 4.037 4.037 4.022 0.015 RESID 23 (E): CA 59.081 59.081 58.838 0.243 RESID 23 (E): CB 31.896 31.896 29.533 2.363 RESID 24 (A): N 121.674 121.674 121.641 0.033 RESID 24 (A): HA 3.762 3.762 3.901 -0.139 RESID 24 (A): CA 55.480 55.480 55.367 0.113 RESID 24 (A): CB 18.163 18.163 18.516 -0.353 RESID 25 (Q): N 116.182 116.182 115.985 0.197 RESID 25 (Q): HA 3.950 3.950 4.033 -0.083 RESID 25 (Q): CA 59.651 59.651 58.473 1.178 RESID 25 (Q): CB 29.308 29.308 28.973 0.335 RESID 26 (T): N 115.450 115.450 111.978 3.472 RESID 26 (T): HA 3.920 3.920 4.185 -0.265 RESID 26 (T): CA 66.335 66.335 63.005 3.330 RESID 26 (T): CB 68.876 68.876 68.677 0.199 RESID 27 (R): N 119.096 119.096 118.522 0.574 RESID 27 (R): HA 4.047 4.047 4.310 -0.263 RESID 27 (R): CA 58.528 58.528 56.746 1.782 RESID 27 (R): CB 30.184 30.184 30.639 -0.455 RESID 28 (L): N 114.483 114.483 117.613 -3.130 RESID 28 (L): HA 4.325 4.325 4.521 -0.196 RESID 28 (L): CA 55.143 55.143 54.317 0.826 RESID 28 (L): CB 44.902 44.902 42.867 2.035 RESID 29 (Q): N 121.312 121.312 120.674 0.638 RESID 29 (Q): HA 3.856 3.856 4.211 -0.355 RESID 29 (Q): CA 57.691 57.691 56.295 1.396 RESID 29 (Q): CB 27.293 27.293 28.609 -1.316 RESID 30 (G): N 116.629 116.629 115.568 1.061 RESID 30 (G): CA 45.491 45.491 45.722 -0.231 RESID 31 (Q): N 117.931 117.931 118.878 -0.947 RESID 31 (Q): HA 4.329 4.329 4.537 -0.208 RESID 31 (Q): CA 53.910 53.910 53.963 -0.053 RESID 31 (Q): CB 29.574 29.574 30.925 -1.351 RESID 32 (R): N 124.158 124.158 120.003 4.155 RESID 32 (R): HA 3.940 3.940 4.039 -0.099 RESID 32 (R): CA 56.770 56.770 56.301 0.469 RESID 32 (R): CB 30.074 30.074 30.349 -0.275 RESID 33 (H): N 122.068 122.068 122.375 -0.307 RESID 33 (H): HA 4.627 4.627 4.726 -0.099 RESID 33 (H): CA 55.858 55.858 56.884 -1.026 RESID 33 (H): CB 28.648 28.648 29.771 -1.123 RESID 34 (G): N 109.357 109.357 111.551 -2.194 RESID 34 (G): CA 45.967 45.967 44.840 1.127 RESID 35 (M): N 125.156 125.156 123.379 1.777 RESID 35 (M): HA 5.750 5.750 5.723 0.027 RESID 35 (M): CA 55.762 55.762 56.669 -0.907 RESID 35 (M): CB 32.706 32.706 33.416 -0.710 RESID 36 (F): N 123.311 123.311 118.081 5.230 RESID 36 (F): HA 5.985 5.985 5.700 0.285 RESID 36 (F): CA 55.755 55.755 55.114 0.641 RESID 36 (F): CB 45.197 45.197 42.715 2.482 RESID 37 (L): N 114.733 114.733 115.466 -0.733 RESID 37 (L): HA 4.489 4.489 5.100 -0.611 RESID 37 (L): CA 55.382 55.382 54.701 0.681 RESID 37 (L): CB 44.791 44.791 45.827 -1.036 RESID 38 (V): N 121.122 121.122 121.836 -0.714 RESID 38 (V): HA 5.504 5.504 5.248 0.256 RESID 38 (V): CA 61.316 61.316 61.032 0.284 RESID 38 (V): CB 33.302 33.302 33.890 -0.588 RESID 39 (R): N 123.982 123.982 125.916 -1.934 RESID 39 (R): HA 5.444 5.444 4.882 0.562 RESID 39 (R): CA 52.558 52.558 53.098 -0.540 RESID 39 (R): CB 34.980 34.980 33.146 1.834 RESID 40 (D): N 122.330 122.330 121.445 0.885 RESID 40 (D): HA 4.785 4.785 5.151 -0.366 RESID 40 (D): CA 55.334 55.334 55.880 -0.547 RESID 40 (D): CB 40.650 40.650 41.487 -0.837 RESID 41 (S): N 114.352 114.352 120.512 -6.160 RESID 41 (S): HA 4.506 4.506 4.493 0.013 RESID 41 (S): CA 57.525 57.525 58.377 -0.852 RESID 41 (S): CB 63.706 63.706 64.113 -0.407 RESID 42 (S): N 126.932 126.932 116.725 10.207 RESID 42 (S): HA 4.410 4.410 4.454 -0.044 RESID 42 (S): CA 60.362 60.362 60.021 0.341 RESID 42 (S): CB 63.707 63.707 63.251 0.456 RESID 43 (T): HA 4.097 4.097 4.231 -0.134 RESID 43 (T): CA 64.722 64.722 64.497 0.225 RESID 43 (T): CB 69.439 69.439 69.339 0.100 RESID 44 (C): HA 5.100 5.100 4.931 0.169 RESID 44 (C): CA 51.779 51.779 56.076 -4.297 RESID 44 (C): CB 41.314 41.314 29.575 11.739 RESID 45 (P): HA 4.278 4.278 4.351 -0.073 RESID 45 (P): CA 64.151 64.151 64.665 -0.514 RESID 45 (P): CB 31.596 31.596 32.203 -0.607 RESID 46 (G): N 114.458 114.458 104.178 10.280 RESID 46 (G): CA 45.225 45.225 44.531 0.694 RESID 47 (D): N 121.015 121.015 118.867 2.148 RESID 47 (D): HA 5.235 5.235 5.076 0.159 RESID 47 (D): CA 53.591 53.591 53.285 0.306 RESID 47 (D): CB 41.707 41.707 43.811 -2.104 RESID 48 (Y): N 118.644 118.644 119.584 -0.940 RESID 48 (Y): HA 5.431 5.431 5.515 -0.084 RESID 48 (Y): CA 56.891 56.891 55.594 1.297 RESID 48 (Y): CB 43.274 43.274 42.939 0.335 RESID 49 (V): N 118.255 118.255 118.896 -0.641 RESID 49 (V): HA 4.800 4.800 4.527 0.273 RESID 49 (V): CA 61.439 61.439 62.214 -0.775 RESID 49 (V): CB 35.388 35.388 33.783 1.605 RESID 50 (L): N 129.274 129.274 131.213 -1.939 RESID 50 (L): HA 5.033 5.033 5.120 -0.087 RESID 50 (L): CA 53.352 53.352 53.769 -0.416 RESID 50 (L): CB 44.062 44.062 41.886 2.176 RESID 51 (S): N 126.789 126.789 123.966 2.823 RESID 51 (S): HA 5.731 5.731 4.963 0.768 RESID 51 (S): CA 58.834 58.834 57.805 1.029 RESID 51 (S): CB 64.977 64.977 63.630 1.347 RESID 52 (V): N 121.777 121.777 126.635 -4.858 RESID 52 (V): HA 5.066 5.066 4.492 0.574 RESID 52 (V): CA 59.535 59.535 60.730 -1.194 RESID 52 (V): CB 36.834 36.834 34.951 1.883 RESID 53 (S): N 120.543 120.543 121.690 -1.147 RESID 53 (S): HA 4.811 4.811 4.990 -0.179 RESID 53 (S): CA 57.496 57.496 57.734 -0.238 RESID 53 (S): CB 62.623 62.623 63.193 -0.570 RESID 54 (E): N 132.514 132.514 126.459 6.055 RESID 54 (E): HA 4.250 4.250 4.308 -0.058 RESID 54 (E): CA 56.999 56.999 55.763 1.236 RESID 54 (E): CB 32.556 32.556 34.403 -1.847 RESID 55 (N): N 126.517 126.517 118.978 7.539 RESID 55 (N): HA 4.220 4.220 4.197 0.023 RESID 55 (N): CA 54.770 54.770 53.933 0.837 RESID 55 (N): CB 37.314 37.314 37.719 -0.405 RESID 56 (S): N 111.183 111.183 109.054 2.129 RESID 56 (S): HA 4.334 4.334 4.167 0.167 RESID 56 (S): CA 59.966 59.966 61.175 -1.209 RESID 56 (S): CB 62.242 62.242 63.083 -0.841 RESID 57 (R): N 121.764 121.764 114.952 6.812 RESID 57 (R): HA 5.167 5.167 4.588 0.579 RESID 57 (R): CA 54.550 54.550 56.657 -2.107 RESID 57 (R): CB 31.886 31.886 31.690 0.196 RESID 58 (V): N 121.800 121.800 119.373 2.427 RESID 58 (V): HA 4.768 4.768 5.006 -0.238 RESID 58 (V): CA 61.818 61.818 60.763 1.055 RESID 58 (V): CB 34.135 34.135 34.170 -0.035 RESID 59 (S): N 124.047 124.047 122.431 1.616 RESID 59 (S): HA 4.462 4.462 4.494 -0.032 RESID 59 (S): CA 56.629 56.629 56.454 0.175 RESID 59 (S): CB 66.218 66.218 63.864 2.354 RESID 60 (H): N 121.224 121.224 126.593 -5.369 RESID 60 (H): HA 4.885 4.885 4.554 0.331 RESID 60 (H): CA 54.900 54.900 55.676 -0.776 RESID 60 (H): CB 32.331 32.331 29.525 2.806 RESID 61 (Y): N 124.554 124.554 124.904 -0.350 RESID 61 (Y): HA 4.655 4.655 4.840 -0.185 RESID 61 (Y): CA 57.409 57.409 56.525 0.884 RESID 61 (Y): CB 39.785 39.785 38.275 1.510 RESID 62 (I): N 126.012 126.012 119.898 6.114 RESID 62 (I): HA 4.298 4.298 4.627 -0.329 RESID 62 (I): CA 61.908 61.908 61.420 0.488 RESID 62 (I): CB 38.321 38.321 38.940 -0.619 RESID 63 (I): N 128.058 128.058 124.191 3.867 RESID 63 (I): HA 4.788 4.788 4.782 0.006 RESID 63 (I): CA 59.629 59.629 60.079 -0.450 RESID 63 (I): CB 39.747 39.747 38.508 1.239 RESID 64 (N): N 123.459 123.459 126.816 -3.357 RESID 64 (N): HA 4.857 4.857 4.859 -0.002 RESID 64 (N): CA 53.736 53.736 53.957 -0.221 RESID 64 (N): CB 41.531 41.531 39.430 2.101 RESID 65 (S): N 121.157 121.157 117.845 3.312 RESID 65 (S): HA 4.548 4.548 4.607 -0.059 RESID 65 (S): CA 58.306 58.306 58.411 -0.105 RESID 65 (S): CB 62.878 62.878 63.667 -0.789 RESID 66 (L): N 127.550 127.550 128.663 -1.113 RESID 66 (L): HA 4.605 4.605 4.558 0.047 RESID 66 (L): CA 52.888 52.888 52.599 0.289 RESID 66 (L): CB 41.799 41.799 41.794 0.005 RESID 68 (N): HA 4.386 4.386 4.282 0.104 RESID 68 (N): CA 53.365 53.365 54.832 -1.467 RESID 68 (N): CB 36.778 36.778 36.813 -0.035 RESID 69 (R): N 111.626 111.626 120.903 -9.277 RESID 69 (R): HA 3.876 3.876 3.952 -0.076 RESID 69 (R): CA 57.393 57.393 58.937 -1.544 RESID 69 (R): CB 26.665 26.665 30.444 -3.779 RESID 70 (R): N 115.924 115.924 112.751 3.173 RESID 70 (R): HA 4.556 4.556 4.500 0.056 RESID 70 (R): CA 55.509 55.509 54.454 1.055 RESID 70 (R): CB 31.771 31.771 32.287 -0.516 RESID 71 (F): N 116.464 116.464 119.891 -3.427 RESID 71 (F): HA 5.322 5.322 4.762 0.560 RESID 71 (F): CA 57.528 57.528 57.575 -0.047 RESID 71 (F): CB 44.115 44.115 40.071 4.044 RESID 72 (K): N 123.628 123.628 127.567 -3.939 RESID 72 (K): HA 5.483 5.483 4.919 0.564 RESID 72 (K): CA 54.855 54.855 55.077 -0.222 RESID 72 (K): CB 37.710 37.710 34.182 3.528 RESID 73 (I): N 125.100 125.100 129.451 -4.351 RESID 73 (I): HA 4.955 4.955 4.588 0.367 RESID 73 (I): CA 58.935 58.935 60.036 -1.101 RESID 73 (I): CB 40.965 40.965 38.059 2.906 RESID 74 (G): N 117.261 117.261 118.549 -1.288 RESID 74 (G): CA 47.401 47.401 45.352 2.049 RESID 75 (D): N 125.377 125.377 121.318 4.059 RESID 75 (D): HA 4.713 4.713 4.163 0.550 RESID 75 (D): CA 53.815 53.815 56.765 -2.950 RESID 75 (D): CB 41.288 41.288 40.139 1.149 RESID 76 (Q): N 120.368 120.368 122.137 -1.769 RESID 76 (Q): CA 54.254 54.254 54.728 -0.474 RESID 76 (Q): CB 31.248 31.248 28.392 2.856 RESID 77 (E): N 120.435 120.435 122.618 -2.183 RESID 77 (E): CA 54.203 54.203 54.663 -0.460 RESID 77 (E): CB 33.141 33.141 30.506 2.635 RESID 78 (F): N 118.302 118.302 123.176 -4.874 RESID 78 (F): HA 4.652 4.652 4.806 -0.154 RESID 78 (F): CA 57.160 57.160 56.557 0.603 RESID 78 (F): CB 45.405 45.405 41.953 3.452 RESID 79 (D): N 119.738 119.738 120.593 -0.855 RESID 79 (D): HA 4.462 4.462 4.292 0.170 RESID 79 (D): CA 56.629 56.629 58.124 -1.495 RESID 79 (D): CB 41.697 41.697 40.969 0.727 RESID 80 (H): N 108.093 108.093 109.191 -1.098 RESID 80 (H): HA 5.022 5.022 5.028 -0.006 RESID 80 (H): CA 54.223 54.223 55.181 -0.958 RESID 80 (H): CB 32.205 32.205 30.827 1.378 RESID 81 (L): N 120.710 120.710 120.676 0.034 RESID 81 (L): HA 3.804 3.804 4.126 -0.322 RESID 81 (L): CA 58.709 58.709 60.011 -1.302 RESID 81 (L): CB 39.646 39.646 40.123 -0.477 RESID 82 (P): HA 4.020 4.020 4.418 -0.398 RESID 82 (P): CA 67.025 67.025 64.728 2.296 RESID 82 (P): CB 30.962 30.962 30.699 0.263 RESID 83 (A): N 124.281 124.281 120.340 3.941 RESID 83 (A): HA 4.019 4.019 4.272 -0.253 RESID 83 (A): CA 54.985 54.985 53.798 1.187 RESID 83 (A): CB 18.536 18.536 19.517 -0.981 RESID 84 (L): N 123.070 123.070 117.682 5.388 RESID 84 (L): HA 1.917 1.917 2.862 -0.945 RESID 84 (L): CA 58.261 58.261 56.959 1.302 RESID 84 (L): CB 42.544 42.544 41.095 1.449 RESID 85 (L): N 117.940 117.940 119.593 -1.653 RESID 85 (L): HA 3.463 3.463 3.773 -0.310 RESID 85 (L): CA 57.522 57.522 57.722 -0.200 RESID 85 (L): CB 41.242 41.242 40.915 0.327 RESID 86 (E): N 115.782 115.782 117.133 -1.351 RESID 86 (E): HA 3.540 3.540 3.986 -0.446 RESID 86 (E): CA 58.943 58.943 58.422 0.521 RESID 86 (E): CB 29.561 29.561 29.091 0.470 RESID 87 (F): N 120.966 120.966 120.933 0.033 RESID 87 (F): HA 4.122 4.122 4.176 -0.054 RESID 87 (F): CA 62.090 62.090 59.907 2.183 RESID 87 (F): CB 39.310 39.310 38.962 0.348 RESID 88 (Y): N 116.579 116.579 115.531 1.048 RESID 88 (Y): HA 4.933 4.933 4.315 0.618 RESID 88 (Y): CA 61.333 61.333 57.631 3.702 RESID 88 (Y): CB 36.539 36.539 36.932 -0.393 RESID 89 (K): N 117.844 117.844 119.959 -2.115 RESID 89 (K): HA 4.466 4.466 4.124 0.342 RESID 89 (K): CA 59.486 59.486 58.327 1.159 RESID 89 (K): CB 34.523 34.523 32.841 1.682 RESID 90 (I): N 110.972 110.972 110.968 0.004 RESID 90 (I): HA 4.181 4.181 4.215 -0.034 RESID 90 (I): CA 60.516 60.516 60.850 -0.334 RESID 90 (I): CB 39.979 39.979 38.913 1.066 RESID 91 (H): N 118.555 118.555 119.113 -0.558 RESID 91 (H): HA 4.357 4.357 4.348 0.009 RESID 91 (H): CA 55.066 55.066 56.946 -1.880 RESID 91 (H): CB 29.756 29.756 31.349 -1.593 RESID 92 (Y): N 118.135 118.135 116.099 2.036 RESID 92 (Y): HA 4.131 4.131 4.290 -0.159 RESID 92 (Y): CA 58.627 58.627 58.404 0.223 RESID 92 (Y): CB 39.481 39.481 35.804 3.677 RESID 93 (L): N 123.572 123.572 122.179 1.393 RESID 93 (L): HA 4.104 4.104 3.754 0.350 RESID 93 (L): CA 56.381 56.381 56.669 -0.288 RESID 93 (L): CB 38.896 38.896 41.771 -2.875 RESID 94 (D): N 118.194 118.194 116.206 1.988 RESID 94 (D): HA 4.940 4.940 4.532 0.408 RESID 94 (D): CA 56.235 56.235 56.599 -0.363 RESID 94 (D): CB 42.078 42.078 42.025 0.053 RESID 95 (T): N 104.844 104.844 109.420 -4.576 RESID 95 (T): HA 4.318 4.318 4.507 -0.189 RESID 95 (T): CA 60.756 60.756 62.103 -1.347 RESID 95 (T): CB 71.058 71.058 70.029 1.029 RESID 96 (T): N 116.785 116.785 116.371 0.414 RESID 96 (T): HA 5.129 5.129 4.901 0.228 RESID 96 (T): CA 60.762 60.762 60.171 0.591 RESID 96 (T): CB 71.425 71.425 70.922 0.503 RESID 97 (T): N 114.324 114.324 113.090 1.234 RESID 97 (T): CA 60.383 60.383 59.937 0.446 RESID 97 (T): CB 70.415 70.415 70.471 -0.055 RESID 98 (L): N 116.669 116.669 122.532 -5.863 RESID 98 (L): HA 4.250 4.250 4.024 0.226 RESID 98 (L): CA 54.914 54.914 55.233 -0.319 RESID 98 (L): CB 41.172 41.172 40.302 0.870 RESID 99 (I): N 122.921 122.921 122.524 0.397 RESID 99 (I): HA 4.415 4.415 4.053 0.362 RESID 99 (I): CA 62.183 62.183 61.926 0.257 RESID 99 (I): CB 40.252 40.252 38.639 1.613 RESID 100 (E): N 114.120 114.120 113.172 0.948 RESID 100 (E): CA 52.910 52.910 53.860 -0.950 RESID 100 (E): CB 31.155 31.155 30.375 0.780 RESID 101 (P): HA 4.952 4.952 3.617 1.335 RESID 101 (P): CA 53.312 53.312 62.019 -8.707 RESID 101 (P): CB 31.598 31.598 31.988 -0.390 RESID 102 (A): N 125.844 125.844 124.439 1.405 RESID 102 (A): HA 4.516 4.516 4.268 0.248 RESID 102 (A): CA 49.852 49.852 50.071 -0.219 RESID 102 (A): CB 17.829 17.829 18.391 -0.562 RESID 103 (P): HA 4.283 4.283 4.234 0.049 RESID 103 (P): CA 62.435 62.435 63.180 -0.745 RESID 103 (P): CB 32.145 32.145 32.013 0.132 RESID 104 (R): HA 4.004 4.004 4.222 -0.218 RESID 104 (R): CA 56.660 56.660 56.403 0.257 RESID 106 (P): CA 57.867 57.867 63.888 -6.021 RESID 106 (P): CB 31.942 31.942 30.333 1.609 RESID 107 (S): N 121.197 121.197 117.567 3.630 RESID 107 (S): CA 61.772 61.772 56.359 5.413 RESID 107 (S): CB 63.234 63.234 64.585 -1.351 RESID 109 (P): CA 62.638 62.638 62.816 -0.178 RESID 109 (P): CB 30.970 30.970 32.570 -1.600 RESID 110 (M): N 120.729 120.729 124.132 -3.403 RESID 110 (M): CA 55.310 55.310 56.517 -1.207 RESID 110 (M): CB 32.202 32.202 33.140 -0.938 RESID 111 (G): N 110.164 110.164 107.056 3.108 RESID 111 (G): CA 44.951 44.951 44.744 0.207 RESID 112 (S): N 116.751 116.751 117.266 -0.515 RESID 112 (S): CA 55.948 55.948 57.877 -1.929 RESID 112 (S): CB 62.745 62.745 64.203 -1.458 RESID 114 (S): N 119.093 119.093 123.434 -4.341 RESID 114 (S): CA 58.005 58.005 57.581 0.424 RESID 114 (S): CB 63.169 63.169 62.648 0.521 RESID 115 (A): N 126.823 126.823 129.590 -2.767 RESID 115 (A): CA 51.561 51.561 48.679 2.881 RESID 115 (A): CB 17.714 17.714 19.979 -2.265 RESID 120 (T): N 113.858 113.858 116.010 -2.152 RESID 120 (T): CA 61.215 61.215 65.009 -3.794 RESID 120 (T): CB 69.508 69.508 68.554 0.954 RESID 121 (A): N 125.807 125.807 122.221 3.586 RESID 121 (A): CA 52.281 52.281 51.364 0.917 RESID 121 (A): CB 18.623 18.623 21.474 -2.850 RESID 123 (D): N 120.411 120.411 123.047 -2.636 RESID 123 (D): CA 54.167 54.167 55.577 -1.410 RESID 123 (D): CB 40.695 40.695 42.708 -2.013 RESID 124 (N): N 118.149 118.149 114.023 4.126 RESID 124 (N): CA 52.771 52.771 52.135 0.636 RESID 124 (N): CB 38.304 38.304 40.963 -2.659 RESID 125 (L): N 121.358 121.358 119.279 2.079 RESID 125 (L): CA 54.428 54.428 55.593 -1.165 RESID 125 (L): CB 41.350 41.350 40.000 1.350 RESID 126 (E): N 122.408 122.408 118.694 3.714 RESID 126 (E): CA 54.855 54.855 56.593 -1.738 RESID 126 (E): CB 30.472 30.472 30.657 -0.184 RESID 127 (Y): N 122.790 122.790 120.424 2.366 RESID 127 (Y): CA 56.528 56.528 56.966 -0.438 RESID 127 (Y): CB 40.982 40.982 38.984 1.998 RESID 128 (V): N 112.454 112.454 124.865 -12.411 RESID 128 (V): CA 57.940 57.940 60.449 -2.509 RESID 128 (V): CB 34.935 34.935 34.913 0.022 RESID 129 (R): N 120.378 120.378 125.255 -4.877 RESID 129 (R): CA 52.534 52.534 53.581 -1.047 RESID 129 (R): CB 32.942 32.942 32.832 0.110 RESID 130 (T): N 116.642 116.642 112.935 3.707 RESID 130 (T): CA 60.618 60.618 60.857 -0.239 RESID 130 (T): CB 69.170 69.170 70.235 -1.065 RESID 131 (L): N 122.909 122.909 125.314 -2.405 RESID 131 (L): CA 55.122 55.122 55.756 -0.634 RESID 131 (L): CB 43.108 43.108 42.505 0.603 RESID 132 (Y): N 112.904 112.904 119.061 -6.157 RESID 132 (Y): CA 54.230 54.230 59.808 -5.578 RESID 132 (Y): CB 42.672 42.672 39.622 3.050 RESID 133 (D): N 118.068 118.068 120.337 -2.269 RESID 133 (D): CA 54.351 54.351 55.486 -1.135 RESID 133 (D): CB 41.241 41.241 39.841 1.400 RESID 134 (F): N 121.035 121.035 124.134 -3.099 RESID 134 (F): CA 52.552 52.552 54.933 -2.381 RESID 134 (F): CB 41.217 41.217 41.669 -0.452 RESID 137 (N): N 119.181 119.181 116.079 3.102 RESID 137 (N): CA 44.670 44.670 54.194 -9.524 RESID 138 (D): N 120.719 120.719 118.605 2.114 RESID 138 (D): CA 52.992 52.992 53.334 -0.342 RESID 139 (A): N 124.259 124.259 121.066 3.193 RESID 139 (A): CA 54.513 54.513 53.790 0.723 RESID 139 (A): CB 18.045 18.045 19.513 -1.468 RESID 140 (E): N 115.408 115.408 117.942 -2.534 RESID 140 (E): CA 56.181 56.181 57.959 -1.778 RESID 140 (E): CB 28.619 28.619 29.798 -1.179 RESID 141 (D): N 121.886 121.886 119.282 2.604 RESID 141 (D): CA 54.736 54.736 52.935 1.801 RESID 141 (D): CB 41.305 41.305 42.606 -1.301 RESID 142 (L): N 127.676 127.676 126.575 1.101 RESID 142 (L): CA 50.955 50.955 53.313 -2.358 RESID 142 (L): CB 42.343 42.343 43.390 -1.047 RESID 144 (F): N 114.466 114.466 120.570 -6.104 RESID 144 (F): CA 55.543 55.543 54.546 0.997 RESID 144 (F): CB 40.581 40.581 41.164 -0.583 RESID 145 (K): N 121.343 121.343 119.671 1.672 RESID 145 (K): CA 53.043 53.043 54.294 -1.251 RESID 145 (K): CB 33.804 33.804 34.808 -1.004 RESID 146 (K): N 123.398 123.398 119.556 3.842 RESID 146 (K): CA 57.883 57.883 57.067 0.816 RESID 146 (K): CB 32.008 32.008 32.303 -0.295 RESID 148 (E): N 121.385 121.385 120.486 0.899 RESID 148 (E): CA 56.867 56.867 54.593 2.274 RESID 148 (E): CB 31.649 31.649 32.489 -0.840 RESID 149 (I): N 120.191 120.191 122.911 -2.720 RESID 149 (I): CA 58.621 58.621 61.049 -2.428 RESID 149 (I): CB 36.952 36.952 38.582 -1.630 RESID 150 (L): N 126.835 126.835 124.136 2.699 RESID 150 (L): CA 51.967 51.967 52.752 -0.785 RESID 150 (L): CB 44.182 44.182 46.119 -1.937 RESID 152 (I): N 125.048 125.048 128.974 -3.926 RESID 152 (I): CA 58.331 58.331 60.168 -1.837 RESID 152 (I): CB 34.093 34.093 34.477 -0.384 RESID 154 (E): N 117.382 117.382 118.540 -1.158 RESID 154 (E): CA 55.289 55.289 55.063 0.226 RESID 154 (E): CB 32.842 32.842 32.546 0.296 RESID 155 (K): N 121.274 121.274 124.709 -3.435 RESID 155 (K): CA 53.022 53.022 52.722 0.300 RESID 155 (K): CB 32.663 32.663 33.287 -0.624 RESID 157 (E): CA 53.785 53.785 54.461 -0.676 RESID 157 (E): CB 32.685 32.685 31.464 1.221 RESID 158 (E): N 117.530 117.530 118.917 -1.387 RESID 158 (E): CA 59.044 59.044 58.317 0.727 RESID 158 (E): CB 29.706 29.706 30.333 -0.627 RESID 159 (Q): N 110.990 110.990 115.932 -4.942 RESID 159 (Q): CA 54.942 54.942 56.348 -1.406 RESID 159 (Q): CB 28.572 28.572 29.325 -0.752 RESID 160 (W): N 120.001 120.001 118.300 1.701 RESID 160 (W): CA 56.175 56.175 55.765 0.410 RESID 160 (W): CB 31.796 31.796 32.474 -0.678 RESID 161 (W): N 120.704 120.704 122.493 -1.789 RESID 161 (W): CA 51.889 51.889 54.489 -2.600 RESID 161 (W): CB 32.772 32.772 31.954 0.818 RESID 162 (S): N 115.780 115.780 120.384 -4.604 RESID 162 (S): CA 57.011 57.011 58.128 -1.117 RESID 162 (S): CB 63.948 63.948 63.238 0.710 RESID 163 (A): N 130.675 130.675 127.635 3.040 RESID 163 (A): CA 50.029 50.029 50.060 -0.031 RESID 163 (A): CB 25.500 25.500 21.916 3.584 RESID 164 (R): N 117.594 117.594 121.160 -3.566 RESID 164 (R): CA 52.975 52.975 54.250 -1.275 RESID 164 (R): CB 34.260 34.260 30.384 3.876 RESID 165 (N): N 123.886 123.886 122.790 1.096 RESID 165 (N): CA 50.332 50.332 55.042 -4.710 RESID 165 (N): CB 39.487 39.487 39.661 -0.174 RESID 166 (K): N 118.469 118.469 120.181 -1.712 RESID 166 (K): CA 58.430 58.430 58.065 0.365 RESID 166 (K): CB 30.918 30.918 32.383 -1.464 RESID 167 (D): N 118.177 118.177 116.634 1.543 RESID 167 (D): CA 54.212 54.212 54.479 -0.267 RESID 167 (D): CB 41.178 41.178 42.450 -1.272 RESID 168 (G): N 107.922 107.922 110.034 -2.112 RESID 168 (G): CA 44.783 44.783 45.456 -0.673 RESID 169 (R): N 124.284 124.284 121.275 3.009 RESID 169 (R): CA 56.106 56.106 54.545 1.561 RESID 169 (R): CB 29.648 29.648 33.146 -3.498 RESID 171 (G): N 112.491 112.491 114.821 -2.330 RESID 171 (G): CA 45.361 45.361 44.209 1.152 RESID 172 (M): N 117.288 117.288 121.376 -4.088 RESID 172 (M): CA 53.536 53.536 56.981 -3.445 RESID 172 (M): CB 30.838 30.838 33.380 -2.542 RESID 173 (I): N 113.348 113.348 117.693 -4.345 RESID 173 (I): CA 56.284 56.284 57.651 -1.367 RESID 173 (I): CB 40.870 40.870 40.792 0.078 RESID 174 (P): CA 66.290 66.290 61.457 4.833 RESID 174 (P): CB 28.993 28.993 30.573 -1.581 RESID 175 (V): N 127.997 127.997 124.389 3.608 RESID 175 (V): CA 59.356 59.356 67.037 -7.681 RESID 177 (Y): N 115.832 115.832 114.667 1.165 RESID 177 (Y): CA 56.756 56.756 56.814 -0.058 RESID 177 (Y): CB 37.507 37.507 39.292 -1.785 RESID 178 (V): N 111.416 111.416 116.332 -4.916 RESID 178 (V): CA 58.307 58.307 59.365 -1.058 RESID 178 (V): CB 34.602 34.602 33.926 0.676 RESID 179 (E): N 118.608 118.608 120.245 -1.637 RESID 179 (E): CA 53.114 53.114 56.305 -3.191 RESID 179 (E): CB 32.712 32.712 30.401 2.311 RESID 180 (K): N 124.230 124.230 121.156 3.074 RESID 180 (K): CA 57.318 57.318 56.650 0.668 RESID 180 (K): CB 31.675 31.675 32.267 -0.592 RESID 181 (L): N 125.291 125.291 124.444 0.847 RESID 181 (L): CA 54.470 54.470 56.463 -1.993 RESID 181 (L): CB 41.625 41.625 43.055 -1.430 RESID 182 (V): N 123.378 123.378 119.741 3.637 RESID 182 (V): CA 61.613 61.613 63.209 -1.596 RESID 182 (V): CB 32.085 32.085 31.360 0.725 RESID 183 (R): N 125.862 125.862 127.796 -1.934 RESID 183 (R): CA 57.801 57.801 56.377 1.424 RESID 183 (R): CB 30.091 30.091 33.292 -3.201 RESID 185 (S): N 116.511 116.511 119.191 -2.680 RESID 185 (S): CA 58.428 58.428 56.435 1.993 RESID 185 (S): CB 69.737 69.737 62.798 6.939 RESID 190 (H): CA 54.229 54.229 58.114 -3.885 RESID 190 (H): CB 35.112 35.112 29.526 5.586 RESID 191 (G): N 109.535 109.535 108.164 1.371 RESID 191 (G): CA 45.227 45.227 44.851 0.376 RESID 192 (N): N 118.891 118.891 117.534 1.357 RESID 192 (N): HA 4.312 4.312 4.803 -0.491 RESID 192 (N): CA 57.787 57.787 52.726 5.061 RESID 193 (R): N 120.781 120.781 121.331 -0.550 RESID 197 (S): HA 4.382 4.382 4.298 0.084 RESID 197 (S): CA 58.661 58.661 57.629 1.032 RESID 197 (S): CB 62.966 62.966 63.678 -0.712 RESID 198 (Y): N 121.459 121.459 122.756 -1.297 RESID 198 (Y): HA 4.544 4.544 4.367 0.177 RESID 198 (Y): CA 58.061 58.061 57.882 0.179 RESID 198 (Y): CB 38.732 38.732 36.503 2.229 RESID 199 (G): N 110.072 110.072 109.474 0.598 RESID 199 (G): CA 45.218 45.218 45.154 0.064 RESID 200 (I): N 121.539 121.539 117.267 4.272 RESID 200 (I): CA 58.102 58.102 57.729 0.373 RESID 200 (I): CB 37.760 37.760 39.121 -1.361 RESID 201 (P): CA 53.893 53.893 64.215 -10.322 RESID 201 (P): CB 29.042 29.042 32.099 -3.057 RESID 202 (E): N 122.461 122.461 119.717 2.744 RESID 202 (E): CA 62.490 62.490 56.868 5.622 RESID 202 (E): CB 31.170 31.170 28.374 2.796 RESID 203 (P): CA 62.803 62.803 62.066 0.737 RESID 203 (P): CB 31.220 31.220 31.420 -0.200 RESID 204 (A): N 123.314 123.314 126.988 -3.674 RESID 204 (A): HA 4.182 4.182 4.328 -0.146 RESID 204 (A): CA 52.675 52.675 52.501 0.174 RESID 204 (A): CB 19.451 19.451 19.518 -0.067 RESID 205 (H): N 117.874 117.874 123.822 -5.948 RESID 209 (Q): N 119.785 119.785 119.149 0.636 RESID 209 (Q): CA 61.474 61.474 55.702 5.772 RESID 209 (Q): CB 32.039 32.039 29.106 2.933 RESID 210 (P): HA 4.338 4.338 4.315 0.023 RESID 210 (P): CA 63.538 63.538 64.772 -1.234 RESID 211 (Q): N 119.284 119.284 116.331 2.953 RESID 211 (Q): HA 4.377 4.377 4.443 -0.066 RESID 211 (Q): CA 55.859 55.859 55.444 0.415 RESID 211 (Q): CB 29.577 29.577 30.109 -0.532 RESID 212 (T): CB 69.890 69.890 69.696 0.194 RESID 213 (T): N 108.487 108.487 121.254 -12.767 RESID 213 (T): CA 61.236 61.236 63.230 -1.994 RESID 213 (T): CB 69.091 69.091 69.462 -0.371 RESID 214 (T): N 119.432 119.432 118.294 1.138 RESID 214 (T): CA 59.425 59.425 59.506 -0.081 RESID 214 (T): CB 69.251 69.251 68.882 0.368 RESID 215 (P): HA 4.361 4.361 4.371 -0.010 RESID 215 (P): CA 63.320 63.320 64.287 -0.967 RESID 215 (P): CB 31.918 31.918 31.625 0.293 RESID 216 (L): N 121.605 121.605 117.222 4.383 RESID 216 (L): CA 52.203 52.203 52.540 -0.337 RESID 216 (L): CB 42.451 42.451 41.531 0.920 RESID 217 (P): HA 4.398 4.398 4.712 -0.314 RESID 217 (P): CA 62.984 62.984 62.116 0.868 RESID 217 (P): CB 31.968 31.968 32.582 -0.614 RESID 218 (A): N 124.044 124.044 121.539 2.505 RESID 218 (A): HA 4.309 4.309 4.626 -0.317 RESID 218 (A): CA 52.379 52.379 51.389 0.991 RESID 218 (A): CB 19.245 19.245 20.390 -1.145 RESID 219 (V): N 118.897 118.897 118.992 -0.095 RESID 219 (V): HA 4.142 4.142 4.420 -0.278 RESID 219 (V): CA 62.102 62.102 61.194 0.908 RESID 219 (V): CB 32.923 32.923 32.735 0.188 RESID 220 (S): N 119.045 119.045 117.738 1.307 RESID 220 (S): HA 4.435 4.435 5.343 -0.908 RESID 220 (S): CA 58.436 58.436 57.934 0.502 RESID 220 (S): CB 63.938 63.938 63.960 -0.022 RESID 221 (G): N 110.998 110.998 110.753 0.245 RESID 221 (G): CA 45.286 45.286 45.788 -0.502 RESID 222 (S): N 115.516 115.516 119.125 -3.609 RESID 222 (S): HA 4.763 4.763 4.969 -0.206 RESID 222 (S): CA 56.407 56.407 56.335 0.072 RESID 222 (S): CB 64.090 64.090 64.421 -0.331 RESID 223 (P): HA 4.417 4.417 4.572 -0.155 RESID 223 (P): CA 63.805 63.805 62.454 1.351 RESID 223 (P): CB 32.081 32.081 32.595 -0.514 RESID 224 (G): N 109.177 109.177 106.673 2.504 RESID 224 (G): CA 45.182 45.182 44.661 0.521 RESID 225 (A): N 123.624 123.624 120.101 3.523 RESID 225 (A): CA 51.878 51.878 53.025 -1.147 RESID 225 (A): CB 19.169 19.169 17.622 1.547 RESID 226 (A): N 123.209 123.209 120.999 2.210 RESID 226 (A): HA 4.350 4.350 4.437 -0.087 RESID 226 (A): CA 52.535 52.535 52.228 0.307 RESID 226 (A): CB 19.171 19.171 19.339 -0.168 RESID 227 (I): N 120.082 120.082 119.211 0.871 RESID 227 (I): HA 4.177 4.177 4.239 -0.062 RESID 227 (I): CA 61.018 61.018 60.769 0.249 RESID 227 (I): CB 38.872 38.872 39.929 -1.057 RESID 228 (T): N 117.201 117.201 121.564 -4.363 RESID 228 (T): HA 4.187 4.187 4.592 -0.405 RESID 228 (T): CA 57.639 57.639 58.925 -1.286 RESID 228 (T): CB 69.945 69.945 69.833 0.112 RESID 229 (P): HA 4.409 4.409 4.411 -0.002 RESID 229 (P): CA 62.815 62.815 64.068 -1.253 RESID 229 (P): CB 32.179 32.179 32.146 0.033 RESID 230 (L): N 123.595 123.595 113.393 10.202 RESID 230 (L): HA 4.595 4.595 4.771 -0.176 RESID 230 (L): CA 53.030 53.030 53.239 -0.208 RESID 230 (L): CB 41.725 41.725 41.062 0.663 RESID 231 (P): HA 4.424 4.424 4.658 -0.234 RESID 231 (P): CA 63.144 63.144 62.814 0.330 RESID 231 (P): CB 32.082 32.082 32.460 -0.378 RESID 232 (S): N 115.140 115.140 117.450 -2.310 RESID 232 (S): HA 4.492 4.492 4.353 0.139 RESID 232 (S): CA 58.152 58.152 58.794 -0.642 RESID 232 (S): CB 64.017 64.017 62.815 1.202 RESID 233 (T): N 115.138 115.138 117.813 -2.675 RESID 233 (T): HA 4.403 4.403 4.585 -0.182 RESID 233 (T): CA 61.889 61.889 61.384 0.505 RESID 233 (T): CB 69.451 69.451 70.894 -1.444 RESID 234 (Q): N 122.022 122.022 123.004 -0.982 RESID 234 (Q): HA 4.295 4.295 4.335 -0.040 RESID 234 (Q): CA 56.382 56.382 55.714 0.668 RESID 234 (Q): CB 29.506 29.506 29.232 0.274 RESID 235 (N): N 119.590 119.590 116.224 3.366 RESID 235 (N): HA 4.775 4.775 4.489 0.286 RESID 235 (N): CA 53.191 53.191 53.414 -0.223 RESID 235 (N): CB 39.307 39.307 38.529 0.778 RESID 236 (G): N 109.407 109.407 106.782 2.625 RESID 236 (G): CA 44.727 44.727 44.418 0.309 RESID 237 (P): HA 4.398 4.398 4.175 0.223 RESID 237 (P): CA 62.860 62.860 62.493 0.367 RESID 237 (P): CB 32.417 32.417 32.093 0.324 RESID 238 (V): N 120.579 120.579 119.418 1.161 RESID 238 (V): HA 4.195 4.195 4.163 0.032 RESID 238 (V): CA 61.173 61.173 61.486 -0.313 RESID 238 (V): CB 34.301 34.301 32.301 2.000 RESID 239 (F): N 123.541 123.541 125.309 -1.768 RESID 239 (F): HA 5.488 5.488 4.963 0.525 RESID 239 (F): CA 57.022 57.022 56.532 0.490 RESID 239 (F): CB 42.509 42.509 40.926 1.583 RESID 240 (A): N 120.910 120.910 126.127 -5.217 RESID 240 (A): HA 5.246 5.246 5.922 -0.676 RESID 240 (A): CA 50.223 50.223 50.202 0.021 RESID 240 (A): CB 23.672 23.672 22.794 0.878 RESID 241 (K): N 121.243 121.243 122.090 -0.847 RESID 241 (K): HA 5.381 5.381 5.494 -0.113 RESID 241 (K): CA 53.648 53.648 53.704 -0.056 RESID 241 (K): CB 35.387 35.387 33.959 1.429 RESID 242 (A): N 126.865 126.865 128.569 -1.704 RESID 242 (A): HA 4.777 4.777 4.769 0.008 RESID 242 (A): CA 52.722 52.722 51.300 1.422 RESID 242 (A): CB 19.246 19.246 18.786 0.460 RESID 243 (I): N 118.787 118.787 119.280 -0.493 RESID 243 (I): HA 4.454 4.454 3.960 0.494 RESID 243 (I): CA 60.613 60.613 62.628 -2.015 RESID 243 (I): CB 39.232 39.232 37.701 1.531 RESID 244 (Q): N 121.635 121.635 117.734 3.901 RESID 244 (Q): HA 4.283 4.283 4.604 -0.321 RESID 244 (Q): CA 54.750 54.750 54.080 0.670 RESID 244 (Q): CB 32.262 32.262 31.104 1.159 RESID 245 (K): N 124.348 124.348 120.663 3.685 RESID 245 (K): HA 3.962 3.962 4.485 -0.523 RESID 245 (K): CA 56.413 56.413 55.950 0.463 RESID 245 (K): CB 33.822 33.822 33.404 0.417 RESID 246 (R): N 127.188 127.188 121.519 5.669 RESID 246 (R): HA 4.662 4.662 4.639 0.023 RESID 246 (R): CA 56.006 56.006 55.377 0.629 RESID 246 (R): CB 32.987 32.987 32.566 0.421 RESID 247 (V): HA 4.518 4.518 4.551 -0.033 RESID 247 (V): CA 59.559 59.559 58.763 0.796 RESID 248 (P): HA 4.329 4.329 4.590 -0.261 RESID 248 (P): CA 62.064 62.064 62.451 -0.387 RESID 248 (P): CB 33.002 33.002 32.432 0.570 RESID 249 (C): HA 4.260 4.260 4.245 0.015 RESID 249 (C): CA 55.886 55.886 57.503 -1.617 RESID 249 (C): CB 34.146 34.146 29.073 5.073 RESID 250 (A): HA 3.927 3.927 4.039 -0.112 RESID 250 (A): CA 54.881 54.881 54.410 0.471 RESID 250 (A): CB 18.442 18.442 18.762 -0.320 RESID 251 (Y): N 110.680 110.680 112.278 -1.598 RESID 251 (Y): HA 4.490 4.490 4.694 -0.204 RESID 251 (Y): CA 56.770 56.770 55.548 1.222 RESID 251 (Y): CB 37.208 37.208 37.626 -0.417 RESID 252 (D): N 121.861 121.861 121.912 -0.051 RESID 252 (D): HA 4.760 4.760 4.960 -0.200 RESID 252 (D): CA 52.807 52.807 53.671 -0.864 RESID 252 (D): CB 40.449 40.449 40.146 0.303 RESID 253 (K): N 123.166 123.166 119.485 3.681 RESID 253 (K): HA 4.265 4.265 4.234 0.031 RESID 253 (K): CA 57.598 57.598 58.130 -0.532 RESID 253 (K): CB 32.102 32.102 32.649 -0.547 RESID 254 (T): N 108.359 108.359 108.550 -0.191 RESID 254 (T): HA 4.514 4.514 4.403 0.111 RESID 254 (T): CA 61.588 61.588 61.350 0.238 RESID 254 (T): CB 69.820 69.820 69.034 0.786 RESID 255 (A): N 124.773 124.773 125.150 -0.377 RESID 255 (A): HA 4.511 4.511 4.859 -0.348 RESID 255 (A): CA 51.921 51.921 50.950 0.971 RESID 255 (A): CB 20.296 20.296 19.668 0.628 RESID 256 (L): N 124.291 124.291 125.523 -1.232 RESID 256 (L): HA 4.328 4.328 4.368 -0.040 RESID 256 (L): CA 54.102 54.102 54.829 -0.727 RESID 256 (L): CB 44.665 44.665 43.823 0.842 RESID 257 (A): N 129.605 129.605 127.179 2.426 RESID 257 (A): HA 4.446 4.446 4.871 -0.425 RESID 257 (A): CA 51.731 51.731 51.016 0.715 RESID 257 (A): CB 19.140 19.140 19.927 -0.787 RESID 258 (L): N 119.314 119.314 123.200 -3.886 RESID 258 (L): HA 4.783 4.783 4.631 0.152 RESID 258 (L): CA 53.748 53.748 53.753 -0.005 RESID 258 (L): CB 46.415 46.415 46.137 0.278 RESID 259 (E): N 123.840 123.840 121.539 2.301 RESID 259 (E): HA 4.437 4.437 4.489 -0.052 RESID 259 (E): CA 53.556 53.556 54.550 -0.994 RESID 259 (E): CB 31.199 31.199 31.432 -0.233 RESID 260 (V): N 122.142 122.142 119.220 2.922 RESID 260 (V): HA 2.925 2.925 4.057 -1.132 RESID 260 (V): CA 65.971 65.971 63.145 2.826 RESID 260 (V): CB 30.788 30.788 31.630 -0.842 RESID 261 (G): N 116.007 116.007 116.874 -0.867 RESID 261 (G): CA 44.670 44.670 45.040 -0.370 RESID 262 (D): N 121.962 121.962 120.400 1.562 RESID 262 (D): HA 4.410 4.410 4.925 -0.515 RESID 262 (D): CA 55.989 55.989 52.910 3.079 RESID 262 (D): CB 41.819 41.819 42.541 -0.722 RESID 263 (I): N 121.474 121.474 121.227 0.247 RESID 263 (I): HA 4.691 4.691 4.462 0.229 RESID 263 (I): CA 60.106 60.106 59.278 0.828 RESID 263 (I): CB 36.987 36.987 37.574 -0.587 RESID 264 (V): N 128.739 128.739 129.369 -0.630 RESID 264 (V): HA 4.338 4.338 4.155 0.183 RESID 264 (V): CA 60.119 60.119 61.359 -1.240 RESID 264 (V): CB 34.541 34.541 31.789 2.752 RESID 265 (K): N 128.128 128.128 128.944 -0.816 RESID 265 (K): HA 4.343 4.343 4.321 0.022 RESID 265 (K): CA 55.549 55.549 55.712 -0.163 RESID 265 (K): CB 33.148 33.148 32.156 0.992 RESID 266 (V): N 129.602 129.602 127.694 1.908 RESID 266 (V): HA 4.316 4.316 4.545 -0.229 RESID 266 (V): CA 63.648 63.648 61.123 2.525 RESID 266 (V): CB 31.499 31.499 33.536 -2.037 RESID 267 (T): N 120.014 120.014 122.901 -2.887 RESID 267 (T): HA 4.297 4.297 4.271 0.026 RESID 267 (T): CA 62.574 62.574 63.653 -1.079 RESID 267 (T): CB 68.707 68.707 69.338 -0.631 RESID 268 (R): N 120.869 120.869 123.974 -3.105 RESID 268 (R): HA 4.257 4.257 4.565 -0.308 RESID 268 (R): CA 57.117 57.117 54.678 2.439 RESID 268 (R): CB 33.829 33.829 31.007 2.822 RESID 269 (M): N 125.443 125.443 126.085 -0.642 RESID 269 (M): HA 3.196 3.196 4.133 -0.937 RESID 269 (M): CA 53.970 53.970 55.431 -1.460 RESID 269 (M): CB 32.676 32.676 32.745 -0.069 RESID 270 (N): N 119.118 119.118 124.468 -5.350 RESID 270 (N): HA 4.634 4.634 4.868 -0.234 RESID 270 (N): CA 53.644 53.644 52.560 1.084 RESID 270 (N): CB 39.845 39.845 39.824 0.021 RESID 271 (I): N 122.517 122.517 120.662 1.855 RESID 271 (I): HA 4.108 4.108 3.981 0.127 RESID 271 (I): CA 62.604 62.604 62.708 -0.104 RESID 271 (I): CB 38.198 38.198 38.224 -0.026 RESID 272 (N): HA 4.527 4.527 4.616 -0.089 RESID 272 (N): CA 53.225 53.225 53.538 -0.313 RESID 272 (N): CB 37.565 37.565 38.800 -1.235 RESID 273 (G): N 107.075 107.075 107.425 -0.350 RESID 273 (G): CA 45.635 45.635 44.826 0.809 RESID 274 (Q): N 120.689 120.689 122.269 -1.580 RESID 274 (Q): HA 4.551 4.551 4.050 0.501 RESID 274 (Q): CA 54.556 54.556 55.953 -1.397 RESID 274 (Q): CB 28.572 28.572 28.711 -0.139 RESID 275 (W): N 125.527 125.527 125.821 -0.294 RESID 275 (W): HA 4.853 4.853 4.588 0.265 RESID 275 (W): CA 54.454 54.454 53.971 0.483 RESID 275 (W): CB 32.069 32.069 29.977 2.092 RESID 276 (E): N 119.052 119.052 122.787 -3.735 RESID 276 (E): HA 5.190 5.190 4.681 0.509 RESID 276 (E): CA 54.288 54.288 55.691 -1.403 RESID 276 (E): CB 33.643 33.643 30.687 2.956 RESID 277 (G): N 111.446 111.446 113.477 -2.031 RESID 277 (G): CA 46.723 46.723 44.629 2.094 RESID 278 (E): N 117.774 117.774 122.191 -4.417 RESID 278 (E): HA 5.761 5.761 5.141 0.620 RESID 278 (E): CA 54.131 54.131 54.554 -0.423 RESID 278 (E): CB 34.534 34.534 33.182 1.352 RESID 279 (V): N 123.844 123.844 124.460 -0.616 RESID 279 (V): HA 4.457 4.457 4.388 0.069 RESID 279 (V): CA 61.400 61.400 59.687 1.713 RESID 279 (V): CB 34.674 34.674 35.665 -0.991 RESID 280 (N): N 126.059 126.059 120.993 5.066 RESID 280 (N): HA 4.426 4.426 4.441 -0.015 RESID 280 (N): CA 54.415 54.415 54.514 -0.099 RESID 280 (N): CB 37.888 37.888 36.372 1.516 RESID 281 (G): N 104.651 104.651 109.972 -5.321 RESID 281 (G): CA 45.638 45.638 45.097 0.541 RESID 282 (R): N 122.578 122.578 119.842 2.736 RESID 282 (R): HA 4.587 4.587 4.424 0.163 RESID 282 (R): CA 55.271 55.271 55.728 -0.457 RESID 282 (R): CB 31.757 31.757 33.286 -1.529 RESID 283 (K): N 121.650 121.650 124.711 -3.061 RESID 283 (K): HA 5.564 5.564 5.079 0.485 RESID 283 (K): CA 54.693 54.693 55.589 -0.895 RESID 283 (K): CB 36.040 36.040 33.849 2.191 RESID 284 (G): CA 46.011 46.011 45.347 0.664 RESID 285 (L): N 119.679 119.679 120.634 -0.955 RESID 285 (L): HA 5.718 5.718 5.719 -0.001 RESID 285 (L): CA 53.656 53.656 53.620 0.036 RESID 285 (L): CB 44.813 44.813 44.143 0.670 RESID 286 (F): N 118.836 118.836 118.112 0.724 RESID 286 (F): HA 4.991 4.991 5.096 -0.105 RESID 286 (F): CA 55.362 55.362 54.682 0.680 RESID 286 (F): CB 38.787 38.787 39.874 -1.087 RESID 287 (P): HA 4.757 4.757 4.177 0.580 RESID 287 (P): CA 61.416 61.416 62.837 -1.421 RESID 287 (P): CB 31.718 31.718 31.274 0.444 RESID 288 (F): HA 3.384 3.384 3.934 -0.550 RESID 288 (F): CA 59.474 59.474 59.713 -0.239 RESID 288 (F): CB 34.987 34.987 36.832 -1.845 RESID 289 (T): N 107.955 107.955 110.758 -2.803 RESID 289 (T): HA 3.589 3.589 3.932 -0.343 RESID 289 (T): CA 62.243 62.243 63.899 -1.656 RESID 289 (T): CB 69.485 69.485 67.571 1.914 RESID 290 (H): N 119.228 119.228 118.228 1.000 RESID 290 (H): HA 4.196 4.196 5.048 -0.852 RESID 290 (H): CA 57.635 57.635 56.022 1.613 RESID 290 (H): CB 30.329 30.329 31.877 -1.548 RESID 291 (V): N 110.180 110.180 113.985 -3.805 RESID 291 (V): HA 5.432 5.432 5.096 0.336 RESID 291 (V): CA 58.301 58.301 58.870 -0.569 RESID 291 (V): CB 36.124 36.124 34.864 1.260 RESID 292 (K): N 119.426 119.426 121.108 -1.682 RESID 292 (K): HA 4.857 4.857 4.789 0.068 RESID 292 (K): CA 54.647 54.647 53.625 1.022 RESID 292 (K): CB 36.066 36.066 35.583 0.483 RESID 293 (I): N 128.690 128.690 124.552 4.138 RESID 293 (I): HA 4.509 4.509 4.757 -0.248 RESID 293 (I): CA 62.563 62.563 60.281 2.282 RESID 293 (I): CB 38.076 38.076 36.775 1.301 RESID 294 (F): N 126.639 126.639 127.080 -0.441 RESID 294 (F): HA 4.898 4.898 4.917 -0.019 RESID 294 (F): CA 56.335 56.335 56.028 0.307 RESID 294 (F): CB 41.872 41.872 41.934 -0.062 RESID 295 (D): N 122.972 122.972 119.759 3.213 RESID 295 (D): HA 4.980 4.980 4.710 0.270 RESID 295 (D): CA 51.109 51.109 50.520 0.589 RESID 295 (D): CB 42.157 42.157 41.058 1.099 RESID 296 (P): HA 4.415 4.415 4.341 0.074 RESID 296 (P): CA 63.547 63.547 63.837 -0.290 RESID 296 (P): CB 32.118 32.118 32.252 -0.134 RESID 297 (Q): N 120.700 120.700 113.754 6.946 RESID 297 (Q): HA 4.274 4.274 4.181 0.093 RESID 297 (Q): CA 56.427 56.427 55.875 0.552 RESID 297 (Q): CB 29.292 29.292 29.335 -0.043 RESID 298 (N): HA 4.987 4.987 4.362 0.625 RESID 298 (N): CA 50.948 50.948 53.289 -2.341 RESID 299 (P): CA 63.406 63.406 63.455 -0.049 RESID 299 (P): CB 31.421 31.421 32.291 -0.870 RESID 300 (D): N 119.529 119.529 119.528 0.001 RESID 300 (D): CA 54.178 54.178 54.387 -0.209 RESID 300 (D): CB 40.661 40.661 41.426 -0.765 RESID 301 (E): N 120.443 120.443 122.998 -2.555 RESID 301 (E): CA 56.188 56.188 57.792 -1.604 RESID 301 (E): CB 29.507 29.507 29.128 0.379 N HA C CA CB H RESID 3 (S): ----- 0.145 ----- -1.507 0.275 ----- RESID 4 (A): -0.581 0.200 ----- 0.062 0.713 ----- RESID 5 (R): -7.265 -0.181 ----- 0.420 -0.340 ----- RESID 6 (F): -3.073 -0.015 ----- 0.719 -1.054 ----- RESID 7 (D): -0.528 0.342 ----- -3.163 0.128 ----- RESID 8 (S): ----- -0.382 ----- 1.595 ----- ----- RESID 9 (S): -1.326 -0.194 ----- -0.270 0.469 ----- RESID 10 (D): -0.131 0.070 ----- -1.224 -1.246 ----- RESID 11 (R): -0.944 ----- ----- -1.346 -0.318 ----- RESID 12 (S): -1.123 0.515 ----- 0.559 0.269 ----- RESID 13 (A): -0.883 -0.236 ----- -0.097 -0.057 ----- RESID 14 (W): -4.803 0.113 ----- -0.185 1.656 ----- RESID 15 (Y): -1.960 0.411 ----- -1.156 -1.349 ----- RESID 16 (M): -0.347 -0.058 ----- -0.310 8.803 ----- RESID 17 (G): -2.513 ----- ----- 0.382 ----- ----- RESID 18 (P): ----- 0.205 ----- 0.337 -0.955 ----- RESID 19 (V): 3.510 -0.407 ----- 2.331 -2.249 ----- RESID 20 (S): 9.390 -0.332 ----- 0.029 0.886 ----- RESID 21 (R): 1.403 ----- ----- 0.902 0.449 ----- RESID 22 (Q): -1.773 0.001 ----- -0.274 0.829 ----- RESID 23 (E): 2.220 0.015 ----- 0.243 2.363 ----- RESID 24 (A): 0.033 -0.139 ----- 0.113 -0.353 ----- RESID 25 (Q): 0.197 -0.083 ----- 1.178 0.335 ----- RESID 26 (T): 3.472 -0.265 ----- 3.330 0.199 ----- RESID 27 (R): 0.574 -0.263 ----- 1.782 -0.455 ----- RESID 28 (L): -3.130 -0.196 ----- 0.826 2.035 ----- RESID 29 (Q): 0.638 -0.355 ----- 1.396 -1.316 ----- RESID 30 (G): 1.061 ----- ----- -0.231 ----- ----- RESID 31 (Q): -0.947 -0.208 ----- -0.053 -1.351 ----- RESID 32 (R): 4.155 -0.099 ----- 0.469 -0.275 ----- RESID 33 (H): -0.307 -0.099 ----- -1.026 -1.123 ----- RESID 34 (G): -2.194 ----- ----- 1.127 ----- ----- RESID 35 (M): 1.777 0.027 ----- -0.907 -0.710 ----- RESID 36 (F): 5.230 0.285 ----- 0.641 2.482 ----- RESID 37 (L): -0.733 -0.611 ----- 0.681 -1.036 ----- RESID 38 (V): -0.714 0.256 ----- 0.284 -0.588 ----- RESID 39 (R): -1.934 0.562 ----- -0.540 1.834 ----- RESID 40 (D): 0.885 -0.366 ----- -0.547 -0.837 ----- RESID 41 (S): -6.160 0.013 ----- -0.852 -0.407 ----- RESID 42 (S): 10.207 -0.044 ----- 0.341 0.456 ----- RESID 43 (T): ----- -0.134 ----- 0.225 0.100 ----- RESID 44 (C): ----- 0.169 ----- -4.297 11.739 ----- RESID 45 (P): ----- -0.073 ----- -0.514 -0.607 ----- RESID 46 (G): 10.280 ----- ----- 0.694 ----- ----- RESID 47 (D): 2.148 0.159 ----- 0.306 -2.104 ----- RESID 48 (Y): -0.940 -0.084 ----- 1.297 0.335 ----- RESID 49 (V): -0.641 0.273 ----- -0.775 1.605 ----- RESID 50 (L): -1.939 -0.087 ----- -0.416 2.176 ----- RESID 51 (S): 2.823 0.768 ----- 1.029 1.347 ----- RESID 52 (V): -4.858 0.574 ----- -1.194 1.883 ----- RESID 53 (S): -1.147 -0.179 ----- -0.238 -0.570 ----- RESID 54 (E): 6.055 -0.058 ----- 1.236 -1.847 ----- RESID 55 (N): 7.539 0.023 ----- 0.837 -0.405 ----- RESID 56 (S): 2.129 0.167 ----- -1.209 -0.841 ----- RESID 57 (R): 6.812 0.579 ----- -2.107 0.196 ----- RESID 58 (V): 2.427 -0.238 ----- 1.055 -0.035 ----- RESID 59 (S): 1.616 -0.032 ----- 0.175 2.354 ----- RESID 60 (H): -5.369 0.331 ----- -0.776 2.806 ----- RESID 61 (Y): -0.350 -0.185 ----- 0.884 1.510 ----- RESID 62 (I): 6.114 -0.329 ----- 0.488 -0.619 ----- RESID 63 (I): 3.867 0.006 ----- -0.450 1.239 ----- RESID 64 (N): -3.357 -0.002 ----- -0.221 2.101 ----- RESID 65 (S): 3.312 -0.059 ----- -0.105 -0.789 ----- RESID 66 (L): -1.113 0.047 ----- 0.289 0.005 ----- RESID 68 (N): ----- 0.104 ----- -1.467 -0.035 ----- RESID 69 (R): -9.277 -0.076 ----- -1.544 -3.779 ----- RESID 70 (R): 3.173 0.056 ----- 1.055 -0.516 ----- RESID 71 (F): -3.427 0.560 ----- -0.047 4.044 ----- RESID 72 (K): -3.939 0.564 ----- -0.222 3.528 ----- RESID 73 (I): -4.351 0.367 ----- -1.101 2.906 ----- RESID 74 (G): -1.288 ----- ----- 2.049 ----- ----- RESID 75 (D): 4.059 0.550 ----- -2.950 1.149 ----- RESID 76 (Q): -1.769 ----- ----- -0.474 2.856 ----- RESID 77 (E): -2.183 ----- ----- -0.460 2.635 ----- RESID 78 (F): -4.874 -0.154 ----- 0.603 3.452 ----- RESID 79 (D): -0.855 0.170 ----- -1.495 0.727 ----- RESID 80 (H): -1.098 -0.006 ----- -0.958 1.378 ----- RESID 81 (L): 0.034 -0.322 ----- -1.302 -0.477 ----- RESID 82 (P): ----- -0.398 ----- 2.296 0.263 ----- RESID 83 (A): 3.941 -0.253 ----- 1.187 -0.981 ----- RESID 84 (L): 5.388 -0.945 ----- 1.302 1.449 ----- RESID 85 (L): -1.653 -0.310 ----- -0.200 0.327 ----- RESID 86 (E): -1.351 -0.446 ----- 0.521 0.470 ----- RESID 87 (F): 0.033 -0.054 ----- 2.183 0.348 ----- RESID 88 (Y): 1.048 0.618 ----- 3.702 -0.393 ----- RESID 89 (K): -2.115 0.342 ----- 1.159 1.682 ----- RESID 90 (I): 0.004 -0.034 ----- -0.334 1.066 ----- RESID 91 (H): -0.558 0.009 ----- -1.880 -1.593 ----- RESID 92 (Y): 2.036 -0.159 ----- 0.223 3.677 ----- RESID 93 (L): 1.393 0.350 ----- -0.288 -2.875 ----- RESID 94 (D): 1.988 0.408 ----- -0.363 0.053 ----- RESID 95 (T): -4.576 -0.189 ----- -1.347 1.029 ----- RESID 96 (T): 0.414 0.228 ----- 0.591 0.503 ----- RESID 97 (T): 1.234 ----- ----- 0.446 -0.055 ----- RESID 98 (L): -5.863 0.226 ----- -0.319 0.870 ----- RESID 99 (I): 0.397 0.362 ----- 0.257 1.613 ----- RESID 100 (E): 0.948 ----- ----- -0.950 0.780 ----- RESID 101 (P): ----- 1.335 ----- -8.707 -0.390 ----- RESID 102 (A): 1.405 0.248 ----- -0.219 -0.562 ----- RESID 103 (P): ----- 0.049 ----- -0.745 0.132 ----- RESID 104 (R): ----- -0.218 ----- 0.257 ----- ----- RESID 106 (P): ----- ----- ----- -6.021 1.609 ----- RESID 107 (S): 3.630 ----- ----- 5.413 -1.351 ----- RESID 109 (P): ----- ----- ----- -0.178 -1.600 ----- RESID 110 (M): -3.403 ----- ----- -1.207 -0.938 ----- RESID 111 (G): 3.108 ----- ----- 0.207 ----- ----- RESID 112 (S): -0.515 ----- ----- -1.929 -1.458 ----- RESID 114 (S): -4.341 ----- ----- 0.424 0.521 ----- RESID 115 (A): -2.767 ----- ----- 2.881 -2.265 ----- RESID 120 (T): -2.152 ----- ----- -3.794 0.954 ----- RESID 121 (A): 3.586 ----- ----- 0.917 -2.850 ----- RESID 123 (D): -2.636 ----- ----- -1.410 -2.013 ----- RESID 124 (N): 4.126 ----- ----- 0.636 -2.659 ----- RESID 125 (L): 2.079 ----- ----- -1.165 1.350 ----- RESID 126 (E): 3.714 ----- ----- -1.738 -0.184 ----- RESID 127 (Y): 2.366 ----- ----- -0.438 1.998 ----- RESID 128 (V): -12.411 ----- ----- -2.509 0.022 ----- RESID 129 (R): -4.877 ----- ----- -1.047 0.110 ----- RESID 130 (T): 3.707 ----- ----- -0.239 -1.065 ----- RESID 131 (L): -2.405 ----- ----- -0.634 0.603 ----- RESID 132 (Y): -6.157 ----- ----- -5.578 3.050 ----- RESID 133 (D): -2.269 ----- ----- -1.135 1.400 ----- RESID 134 (F): -3.099 ----- ----- -2.381 -0.452 ----- RESID 137 (N): 3.102 ----- ----- -9.524 ----- ----- RESID 138 (D): 2.114 ----- ----- -0.342 ----- ----- RESID 139 (A): 3.193 ----- ----- 0.723 -1.468 ----- RESID 140 (E): -2.534 ----- ----- -1.778 -1.179 ----- RESID 141 (D): 2.604 ----- ----- 1.801 -1.301 ----- RESID 142 (L): 1.101 ----- ----- -2.358 -1.047 ----- RESID 144 (F): -6.104 ----- ----- 0.997 -0.583 ----- RESID 145 (K): 1.672 ----- ----- -1.251 -1.004 ----- RESID 146 (K): 3.842 ----- ----- 0.816 -0.295 ----- RESID 148 (E): 0.899 ----- ----- 2.274 -0.840 ----- RESID 149 (I): -2.720 ----- ----- -2.428 -1.630 ----- RESID 150 (L): 2.699 ----- ----- -0.785 -1.937 ----- RESID 152 (I): -3.926 ----- ----- -1.837 -0.384 ----- RESID 154 (E): -1.158 ----- ----- 0.226 0.296 ----- RESID 155 (K): -3.435 ----- ----- 0.300 -0.624 ----- RESID 157 (E): ----- ----- ----- -0.676 1.221 ----- RESID 158 (E): -1.387 ----- ----- 0.727 -0.627 ----- RESID 159 (Q): -4.942 ----- ----- -1.406 -0.752 ----- RESID 160 (W): 1.701 ----- ----- 0.410 -0.678 ----- RESID 161 (W): -1.789 ----- ----- -2.600 0.818 ----- RESID 162 (S): -4.604 ----- ----- -1.117 0.710 ----- RESID 163 (A): 3.040 ----- ----- -0.031 3.584 ----- RESID 164 (R): -3.566 ----- ----- -1.275 3.876 ----- RESID 165 (N): 1.096 ----- ----- -4.710 -0.174 ----- RESID 166 (K): -1.712 ----- ----- 0.365 -1.464 ----- RESID 167 (D): 1.543 ----- ----- -0.267 -1.272 ----- RESID 168 (G): -2.112 ----- ----- -0.673 ----- ----- RESID 169 (R): 3.009 ----- ----- 1.561 -3.498 ----- RESID 171 (G): -2.330 ----- ----- 1.152 ----- ----- RESID 172 (M): -4.088 ----- ----- -3.445 -2.542 ----- RESID 173 (I): -4.345 ----- ----- -1.367 0.078 ----- RESID 174 (P): ----- ----- ----- 4.833 -1.581 ----- RESID 175 (V): 3.608 ----- ----- -7.681 ----- ----- RESID 177 (Y): 1.165 ----- ----- -0.058 -1.785 ----- RESID 178 (V): -4.916 ----- ----- -1.058 0.676 ----- RESID 179 (E): -1.637 ----- ----- -3.191 2.311 ----- RESID 180 (K): 3.074 ----- ----- 0.668 -0.592 ----- RESID 181 (L): 0.847 ----- ----- -1.993 -1.430 ----- RESID 182 (V): 3.637 ----- ----- -1.596 0.725 ----- RESID 183 (R): -1.934 ----- ----- 1.424 -3.201 ----- RESID 185 (S): -2.680 ----- ----- 1.993 6.939 ----- RESID 190 (H): ----- ----- ----- -3.885 5.586 ----- RESID 191 (G): 1.371 ----- ----- 0.376 ----- ----- RESID 192 (N): 1.357 -0.491 ----- 5.061 ----- ----- RESID 193 (R): -0.550 ----- ----- ----- ----- ----- RESID 197 (S): ----- 0.084 ----- 1.032 -0.712 ----- RESID 198 (Y): -1.297 0.177 ----- 0.179 2.229 ----- RESID 199 (G): 0.598 ----- ----- 0.064 ----- ----- RESID 200 (I): 4.272 ----- ----- 0.373 -1.361 ----- RESID 201 (P): ----- ----- ----- -10.322 -3.057 ----- RESID 202 (E): 2.744 ----- ----- 5.622 2.796 ----- RESID 203 (P): ----- ----- ----- 0.737 -0.200 ----- RESID 204 (A): -3.674 -0.146 ----- 0.174 -0.067 ----- RESID 205 (H): -5.948 ----- ----- ----- ----- ----- RESID 209 (Q): 0.636 ----- ----- 5.772 2.933 ----- RESID 210 (P): ----- 0.023 ----- -1.234 ----- ----- RESID 211 (Q): 2.953 -0.066 ----- 0.415 -0.532 ----- RESID 212 (T): ----- ----- ----- ----- 0.194 ----- RESID 213 (T): -12.767 ----- ----- -1.994 -0.371 ----- RESID 214 (T): 1.138 ----- ----- -0.081 0.368 ----- RESID 215 (P): ----- -0.010 ----- -0.967 0.293 ----- RESID 216 (L): 4.383 ----- ----- -0.337 0.920 ----- RESID 217 (P): ----- -0.314 ----- 0.868 -0.614 ----- RESID 218 (A): 2.505 -0.317 ----- 0.991 -1.145 ----- RESID 219 (V): -0.095 -0.278 ----- 0.908 0.188 ----- RESID 220 (S): 1.307 -0.908 ----- 0.502 -0.022 ----- RESID 221 (G): 0.245 ----- ----- -0.502 ----- ----- RESID 222 (S): -3.609 -0.206 ----- 0.072 -0.331 ----- RESID 223 (P): ----- -0.155 ----- 1.351 -0.514 ----- RESID 224 (G): 2.504 ----- ----- 0.521 ----- ----- RESID 225 (A): 3.523 ----- ----- -1.147 1.547 ----- RESID 226 (A): 2.210 -0.087 ----- 0.307 -0.168 ----- RESID 227 (I): 0.871 -0.062 ----- 0.249 -1.057 ----- RESID 228 (T): -4.363 -0.405 ----- -1.286 0.112 ----- RESID 229 (P): ----- -0.002 ----- -1.253 0.033 ----- RESID 230 (L): 10.202 -0.176 ----- -0.208 0.663 ----- RESID 231 (P): ----- -0.234 ----- 0.330 -0.378 ----- RESID 232 (S): -2.310 0.139 ----- -0.642 1.202 ----- RESID 233 (T): -2.675 -0.182 ----- 0.505 -1.444 ----- RESID 234 (Q): -0.982 -0.040 ----- 0.668 0.274 ----- RESID 235 (N): 3.366 0.286 ----- -0.223 0.778 ----- RESID 236 (G): 2.625 ----- ----- 0.309 ----- ----- RESID 237 (P): ----- 0.223 ----- 0.367 0.324 ----- RESID 238 (V): 1.161 0.032 ----- -0.313 2.000 ----- RESID 239 (F): -1.768 0.525 ----- 0.490 1.583 ----- RESID 240 (A): -5.217 -0.676 ----- 0.021 0.878 ----- RESID 241 (K): -0.847 -0.113 ----- -0.056 1.429 ----- RESID 242 (A): -1.704 0.008 ----- 1.422 0.460 ----- RESID 243 (I): -0.493 0.494 ----- -2.015 1.531 ----- RESID 244 (Q): 3.901 -0.321 ----- 0.670 1.159 ----- RESID 245 (K): 3.685 -0.523 ----- 0.463 0.417 ----- RESID 246 (R): 5.669 0.023 ----- 0.629 0.421 ----- RESID 247 (V): ----- -0.033 ----- 0.796 ----- ----- RESID 248 (P): ----- -0.261 ----- -0.387 0.570 ----- RESID 249 (C): ----- 0.015 ----- -1.617 5.073 ----- RESID 250 (A): ----- -0.112 ----- 0.471 -0.320 ----- RESID 251 (Y): -1.598 -0.204 ----- 1.222 -0.417 ----- RESID 252 (D): -0.051 -0.200 ----- -0.864 0.303 ----- RESID 253 (K): 3.681 0.031 ----- -0.532 -0.547 ----- RESID 254 (T): -0.191 0.111 ----- 0.238 0.786 ----- RESID 255 (A): -0.377 -0.348 ----- 0.971 0.628 ----- RESID 256 (L): -1.232 -0.040 ----- -0.727 0.842 ----- RESID 257 (A): 2.426 -0.425 ----- 0.715 -0.787 ----- RESID 258 (L): -3.886 0.152 ----- -0.005 0.278 ----- RESID 259 (E): 2.301 -0.052 ----- -0.994 -0.233 ----- RESID 260 (V): 2.922 -1.132 ----- 2.826 -0.842 ----- RESID 261 (G): -0.867 ----- ----- -0.370 ----- ----- RESID 262 (D): 1.562 -0.515 ----- 3.079 -0.722 ----- RESID 263 (I): 0.247 0.229 ----- 0.828 -0.587 ----- RESID 264 (V): -0.630 0.183 ----- -1.240 2.752 ----- RESID 265 (K): -0.816 0.022 ----- -0.163 0.992 ----- RESID 266 (V): 1.908 -0.229 ----- 2.525 -2.037 ----- RESID 267 (T): -2.887 0.026 ----- -1.079 -0.631 ----- RESID 268 (R): -3.105 -0.308 ----- 2.439 2.822 ----- RESID 269 (M): -0.642 -0.937 ----- -1.460 -0.069 ----- RESID 270 (N): -5.350 -0.234 ----- 1.084 0.021 ----- RESID 271 (I): 1.855 0.127 ----- -0.104 -0.026 ----- RESID 272 (N): ----- -0.089 ----- -0.313 -1.235 ----- RESID 273 (G): -0.350 ----- ----- 0.809 ----- ----- RESID 274 (Q): -1.580 0.501 ----- -1.397 -0.139 ----- RESID 275 (W): -0.294 0.265 ----- 0.483 2.092 ----- RESID 276 (E): -3.735 0.509 ----- -1.403 2.956 ----- RESID 277 (G): -2.031 ----- ----- 2.094 ----- ----- RESID 278 (E): -4.417 0.620 ----- -0.423 1.352 ----- RESID 279 (V): -0.616 0.069 ----- 1.713 -0.991 ----- RESID 280 (N): 5.066 -0.015 ----- -0.099 1.516 ----- RESID 281 (G): -5.321 ----- ----- 0.541 ----- ----- RESID 282 (R): 2.736 0.163 ----- -0.457 -1.529 ----- RESID 283 (K): -3.061 0.485 ----- -0.895 2.191 ----- RESID 284 (G): ----- ----- ----- 0.664 ----- ----- RESID 285 (L): -0.955 -0.001 ----- 0.036 0.670 ----- RESID 286 (F): 0.724 -0.105 ----- 0.680 -1.087 ----- RESID 287 (P): ----- 0.580 ----- -1.421 0.444 ----- RESID 288 (F): ----- -0.550 ----- -0.239 -1.845 ----- RESID 289 (T): -2.803 -0.343 ----- -1.656 1.914 ----- RESID 290 (H): 1.000 -0.852 ----- 1.613 -1.548 ----- RESID 291 (V): -3.805 0.336 ----- -0.569 1.260 ----- RESID 292 (K): -1.682 0.068 ----- 1.022 0.483 ----- RESID 293 (I): 4.138 -0.248 ----- 2.282 1.301 ----- RESID 294 (F): -0.441 -0.019 ----- 0.307 -0.062 ----- RESID 295 (D): 3.213 0.270 ----- 0.589 1.099 ----- RESID 296 (P): ----- 0.074 ----- -0.290 -0.134 ----- RESID 297 (Q): 6.946 0.093 ----- 0.552 -0.043 ----- RESID 298 (N): ----- 0.625 ----- -2.341 ----- ----- RESID 299 (P): ----- ----- ----- -0.049 -0.870 ----- RESID 300 (D): 0.001 ----- ----- -0.209 -0.765 ----- RESID 301 (E): -2.555 ----- ----- -1.604 0.379 ----- DATA CS_STAT_INFO N RMS: 3.468 ppm Count: 232 Average Difference: 0.100 +/- 3.474 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 182 Average Difference: 0.002 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.910 ppm Count: 268 Average Difference: 0.178 +/- 1.905 ppm DATA CS_STAT_INFO CB RMS: 1.828 ppm Count: 242 Average Difference: -0.298 +/- 1.807 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.521 4.521 4.674 -0.153 RESID 2 (S): CA 58.326 58.326 58.116 0.210 RESID 2 (S): CB 64.062 64.062 63.533 0.529 RESID 3 (S): HA 4.465 4.465 4.154 0.311 RESID 3 (S): CA 58.374 58.374 60.161 -1.787 RESID 3 (S): CB 63.920 63.920 62.537 1.383 RESID 4 (A): N 124.841 124.841 123.161 1.680 RESID 4 (A): HA 4.547 4.547 4.997 -0.450 RESID 4 (A): CA 52.737 52.737 51.650 1.087 RESID 4 (A): CB 19.741 19.741 20.946 -1.205 RESID 5 (R): N 120.288 120.288 125.810 -5.522 RESID 5 (R): HA 4.524 4.524 4.288 0.236 RESID 5 (R): CA 56.082 56.082 56.169 -0.087 RESID 5 (R): CB 30.695 30.695 32.868 -2.173 RESID 6 (F): N 115.382 115.382 117.660 -2.278 RESID 6 (F): HA 4.786 4.786 4.230 0.556 RESID 6 (F): CA 56.640 56.640 58.707 -2.067 RESID 6 (F): CB 39.544 39.544 36.842 2.702 RESID 7 (D): N 121.822 121.822 121.722 0.100 RESID 7 (D): HA 4.846 4.846 4.615 0.231 RESID 7 (D): CA 52.327 52.327 56.182 -3.855 RESID 7 (D): CB 41.298 41.298 41.613 -0.315 RESID 8 (S): HA 3.950 3.950 4.312 -0.362 RESID 8 (S): CA 61.937 61.937 60.693 1.244 RESID 9 (S): N 114.614 114.614 116.477 -1.863 RESID 9 (S): HA 4.529 4.529 4.669 -0.140 RESID 9 (S): CA 59.851 59.851 60.170 -0.319 RESID 9 (S): CB 64.246 64.246 63.711 0.535 RESID 10 (D): N 121.795 121.795 121.434 0.361 RESID 10 (D): HA 4.730 4.730 4.708 0.022 RESID 10 (D): CA 52.432 52.432 53.325 -0.893 RESID 10 (D): CB 39.607 39.607 41.386 -1.779 RESID 11 (R): N 125.283 125.283 126.574 -1.291 RESID 11 (R): CA 57.384 57.384 57.273 0.111 RESID 11 (R): CB 29.555 29.555 29.134 0.421 RESID 12 (S): N 112.165 112.165 113.911 -1.746 RESID 12 (S): HA 4.695 4.695 4.181 0.514 RESID 12 (S): CA 60.785 60.785 59.872 0.913 RESID 12 (S): CB 62.889 62.889 62.545 0.344 RESID 13 (A): N 122.212 122.212 123.706 -1.494 RESID 13 (A): HA 4.216 4.216 4.359 -0.143 RESID 13 (A): CA 53.562 53.562 54.569 -1.007 RESID 13 (A): CB 19.424 19.424 19.674 -0.250 RESID 14 (W): N 107.511 107.511 111.965 -4.454 RESID 14 (W): HA 4.785 4.785 4.535 0.250 RESID 14 (W): CA 55.212 55.212 55.084 0.128 RESID 14 (W): CB 32.776 32.776 30.632 2.144 RESID 15 (Y): N 122.295 122.295 124.455 -2.160 RESID 15 (Y): HA 5.436 5.436 4.866 0.570 RESID 15 (Y): CA 56.609 56.609 58.602 -1.993 RESID 15 (Y): CB 36.940 36.940 38.151 -1.211 RESID 16 (M): N 125.885 125.885 129.037 -3.152 RESID 16 (M): HA 4.462 4.462 4.398 0.064 RESID 16 (M): CA 53.449 53.449 52.530 0.919 RESID 16 (M): CB 41.114 41.114 33.373 7.740 RESID 17 (G): N 105.263 105.263 107.779 -2.516 RESID 17 (G): CA 45.803 45.803 45.155 0.648 RESID 18 (P): HA 4.675 4.675 4.422 0.253 RESID 18 (P): CA 63.647 63.647 63.902 -0.255 RESID 18 (P): CB 29.276 29.276 31.108 -1.832 RESID 19 (V): N 125.399 125.399 124.511 0.888 RESID 19 (V): HA 4.011 4.011 4.070 -0.059 RESID 19 (V): CA 62.355 62.355 61.441 0.915 RESID 19 (V): CB 33.468 33.468 33.441 0.026 RESID 20 (S): N 123.696 123.696 111.923 11.773 RESID 20 (S): HA 4.453 4.453 4.126 0.327 RESID 20 (S): CA 57.631 57.631 58.356 -0.725 RESID 20 (S): CB 65.951 65.951 63.462 2.489 RESID 21 (R): N 122.653 122.653 122.790 -0.137 RESID 21 (R): CA 60.111 60.111 60.084 0.027 RESID 21 (R): CB 30.334 30.334 29.997 0.337 RESID 22 (Q): N 116.833 116.833 116.164 0.669 RESID 22 (Q): HA 4.008 4.008 4.049 -0.041 RESID 22 (Q): CA 59.095 59.095 58.717 0.378 RESID 22 (Q): CB 29.249 29.249 27.997 1.252 RESID 23 (E): N 122.053 122.053 120.691 1.362 RESID 23 (E): HA 4.037 4.037 4.261 -0.224 RESID 23 (E): CA 59.081 59.081 57.726 1.355 RESID 23 (E): CB 31.896 31.896 29.457 2.439 RESID 24 (A): N 121.674 121.674 123.424 -1.750 RESID 24 (A): HA 3.762 3.762 3.900 -0.138 RESID 24 (A): CA 55.480 55.480 55.910 -0.430 RESID 24 (A): CB 18.163 18.163 18.586 -0.423 RESID 25 (Q): N 116.182 116.182 115.041 1.141 RESID 25 (Q): HA 3.950 3.950 4.030 -0.080 RESID 25 (Q): CA 59.651 59.651 58.245 1.406 RESID 25 (Q): CB 29.308 29.308 28.576 0.732 RESID 26 (T): N 115.450 115.450 114.632 0.818 RESID 26 (T): HA 3.920 3.920 4.083 -0.163 RESID 26 (T): CA 66.335 66.335 66.529 -0.194 RESID 26 (T): CB 68.876 68.876 68.531 0.344 RESID 27 (R): N 119.096 119.096 120.504 -1.408 RESID 27 (R): HA 4.047 4.047 4.118 -0.071 RESID 27 (R): CA 58.528 58.528 58.798 -0.271 RESID 27 (R): CB 30.184 30.184 30.447 -0.263 RESID 28 (L): N 114.483 114.483 116.675 -2.192 RESID 28 (L): HA 4.325 4.325 4.511 -0.186 RESID 28 (L): CA 55.143 55.143 53.511 1.631 RESID 28 (L): CB 44.902 44.902 41.516 3.386 RESID 29 (Q): N 121.312 121.312 121.135 0.177 RESID 29 (Q): HA 3.856 3.856 4.148 -0.292 RESID 29 (Q): CA 57.691 57.691 56.261 1.430 RESID 29 (Q): CB 27.293 27.293 27.430 -0.137 RESID 30 (G): N 116.629 116.629 114.557 2.072 RESID 30 (G): CA 45.491 45.491 45.741 -0.250 RESID 31 (Q): N 117.931 117.931 120.671 -2.740 RESID 31 (Q): HA 4.329 4.329 3.821 0.508 RESID 31 (Q): CA 53.910 53.910 57.896 -3.986 RESID 31 (Q): CB 29.574 29.574 27.976 1.598 RESID 32 (R): N 124.158 124.158 122.169 1.989 RESID 32 (R): HA 3.940 3.940 4.329 -0.389 RESID 32 (R): CA 56.770 56.770 54.717 2.053 RESID 32 (R): CB 30.074 30.074 32.123 -2.050 RESID 33 (H): N 122.068 122.068 120.800 1.268 RESID 33 (H): HA 4.627 4.627 5.363 -0.736 RESID 33 (H): CA 55.858 55.858 55.046 0.812 RESID 33 (H): CB 28.648 28.648 30.703 -2.055 RESID 34 (G): N 109.357 109.357 109.890 -0.533 RESID 34 (G): CA 45.967 45.967 45.198 0.769 RESID 35 (M): N 125.156 125.156 118.738 6.418 RESID 35 (M): HA 5.750 5.750 6.037 -0.287 RESID 35 (M): CA 55.762 55.762 54.197 1.565 RESID 35 (M): CB 32.706 32.706 36.155 -3.449 RESID 36 (F): N 123.311 123.311 117.532 5.779 RESID 36 (F): HA 5.985 5.985 5.782 0.203 RESID 36 (F): CA 55.755 55.755 55.459 0.296 RESID 36 (F): CB 45.197 45.197 42.845 2.352 RESID 37 (L): N 114.733 114.733 116.816 -2.083 RESID 37 (L): HA 4.489 4.489 4.949 -0.460 RESID 37 (L): CA 55.382 55.382 54.474 0.908 RESID 37 (L): CB 44.791 44.791 45.335 -0.544 RESID 38 (V): N 121.122 121.122 122.869 -1.747 RESID 38 (V): HA 5.504 5.504 4.622 0.882 RESID 38 (V): CA 61.316 61.316 61.960 -0.644 RESID 38 (V): CB 33.302 33.302 32.542 0.760 RESID 39 (R): N 123.982 123.982 127.730 -3.748 RESID 39 (R): HA 5.444 5.444 4.871 0.573 RESID 39 (R): CA 52.558 52.558 53.282 -0.724 RESID 39 (R): CB 34.980 34.980 32.978 2.002 RESID 40 (D): N 122.330 122.330 120.745 1.585 RESID 40 (D): HA 4.785 4.785 5.108 -0.323 RESID 40 (D): CA 55.334 55.334 54.834 0.499 RESID 40 (D): CB 40.650 40.650 42.586 -1.936 RESID 41 (S): N 114.352 114.352 121.156 -6.804 RESID 41 (S): HA 4.506 4.506 4.643 -0.137 RESID 41 (S): CA 57.525 57.525 57.574 -0.049 RESID 41 (S): CB 63.706 63.706 64.349 -0.643 RESID 42 (S): N 126.932 126.932 117.933 8.999 RESID 42 (S): HA 4.410 4.410 4.731 -0.321 RESID 42 (S): CA 60.362 60.362 58.221 2.141 RESID 42 (S): CB 63.707 63.707 63.290 0.417 RESID 43 (T): HA 4.097 4.097 4.228 -0.131 RESID 43 (T): CA 64.722 64.722 64.138 0.584 RESID 43 (T): CB 69.439 69.439 69.382 0.057 RESID 44 (C): HA 5.100 5.100 4.798 0.302 RESID 44 (C): CA 51.779 51.779 54.833 -3.054 RESID 44 (C): CB 41.314 41.314 29.457 11.857 RESID 45 (P): HA 4.278 4.278 4.269 0.009 RESID 45 (P): CA 64.151 64.151 64.564 -0.413 RESID 45 (P): CB 31.596 31.596 30.962 0.634 RESID 46 (G): N 114.458 114.458 113.404 1.054 RESID 46 (G): CA 45.225 45.225 44.594 0.631 RESID 47 (D): N 121.015 121.015 122.045 -1.030 RESID 47 (D): HA 5.235 5.235 4.675 0.560 RESID 47 (D): CA 53.591 53.591 53.904 -0.313 RESID 47 (D): CB 41.707 41.707 42.650 -0.943 RESID 48 (Y): N 118.644 118.644 119.747 -1.103 RESID 48 (Y): HA 5.431 5.431 5.454 -0.023 RESID 48 (Y): CA 56.891 56.891 55.863 1.028 RESID 48 (Y): CB 43.274 43.274 43.008 0.266 RESID 49 (V): N 118.255 118.255 120.228 -1.973 RESID 49 (V): HA 4.800 4.800 4.560 0.240 RESID 49 (V): CA 61.439 61.439 61.922 -0.483 RESID 49 (V): CB 35.388 35.388 34.093 1.295 RESID 50 (L): N 129.274 129.274 131.466 -2.192 RESID 50 (L): HA 5.033 5.033 5.206 -0.173 RESID 50 (L): CA 53.352 53.352 53.388 -0.036 RESID 50 (L): CB 44.062 44.062 42.344 1.718 RESID 51 (S): N 126.789 126.789 124.205 2.584 RESID 51 (S): HA 5.731 5.731 5.478 0.253 RESID 51 (S): CA 58.834 58.834 56.956 1.878 RESID 51 (S): CB 64.977 64.977 64.284 0.693 RESID 52 (V): N 121.777 121.777 123.936 -2.159 RESID 52 (V): HA 5.066 5.066 4.893 0.173 RESID 52 (V): CA 59.535 59.535 60.148 -0.613 RESID 52 (V): CB 36.834 36.834 35.654 1.180 RESID 53 (S): N 120.543 120.543 119.109 1.434 RESID 53 (S): HA 4.811 4.811 4.999 -0.188 RESID 53 (S): CA 57.496 57.496 56.585 0.911 RESID 53 (S): CB 62.623 62.623 63.770 -1.147 RESID 54 (E): N 132.514 132.514 127.549 4.965 RESID 54 (E): HA 4.250 4.250 4.391 -0.141 RESID 54 (E): CA 56.999 56.999 55.749 1.250 RESID 54 (E): CB 32.556 32.556 33.556 -1.000 RESID 55 (N): N 126.517 126.517 121.299 5.218 RESID 55 (N): HA 4.220 4.220 3.991 0.229 RESID 55 (N): CA 54.770 54.770 54.125 0.645 RESID 55 (N): CB 37.314 37.314 37.164 0.150 RESID 56 (S): N 111.183 111.183 108.104 3.079 RESID 56 (S): HA 4.334 4.334 4.059 0.275 RESID 56 (S): CA 59.966 59.966 59.744 0.222 RESID 56 (S): CB 62.242 62.242 62.421 -0.179 RESID 57 (R): N 121.764 121.764 120.623 1.141 RESID 57 (R): HA 5.167 5.167 4.522 0.645 RESID 57 (R): CA 54.550 54.550 54.764 -0.214 RESID 57 (R): CB 31.886 31.886 32.685 -0.799 RESID 58 (V): N 121.800 121.800 128.948 -7.148 RESID 58 (V): HA 4.768 4.768 4.492 0.276 RESID 58 (V): CA 61.818 61.818 61.344 0.474 RESID 58 (V): CB 34.135 34.135 31.253 2.882 RESID 59 (S): N 124.047 124.047 123.346 0.701 RESID 59 (S): HA 4.462 4.462 4.074 0.388 RESID 59 (S): CA 56.629 56.629 58.316 -1.687 RESID 59 (S): CB 66.218 66.218 63.141 3.077 RESID 60 (H): N 121.224 121.224 126.010 -4.786 RESID 60 (H): HA 4.885 4.885 4.551 0.334 RESID 60 (H): CA 54.900 54.900 54.652 0.248 RESID 60 (H): CB 32.331 32.331 28.925 3.406 RESID 61 (Y): N 124.554 124.554 123.760 0.794 RESID 61 (Y): HA 4.655 4.655 4.828 -0.173 RESID 61 (Y): CA 57.409 57.409 56.261 1.149 RESID 61 (Y): CB 39.785 39.785 38.391 1.394 RESID 62 (I): N 126.012 126.012 124.516 1.496 RESID 62 (I): HA 4.298 4.298 4.369 -0.071 RESID 62 (I): CA 61.908 61.908 61.848 0.060 RESID 62 (I): CB 38.321 38.321 39.041 -0.720 RESID 63 (I): N 128.058 128.058 128.181 -0.123 RESID 63 (I): HA 4.788 4.788 4.609 0.179 RESID 63 (I): CA 59.629 59.629 60.150 -0.520 RESID 63 (I): CB 39.747 39.747 39.194 0.553 RESID 64 (N): N 123.459 123.459 125.828 -2.369 RESID 64 (N): HA 4.857 4.857 5.688 -0.831 RESID 64 (N): CA 53.736 53.736 51.532 2.204 RESID 64 (N): CB 41.531 41.531 41.552 -0.021 RESID 65 (S): N 121.157 121.157 120.889 0.268 RESID 65 (S): HA 4.548 4.548 4.572 -0.025 RESID 65 (S): CA 58.306 58.306 58.730 -0.424 RESID 65 (S): CB 62.878 62.878 63.038 -0.160 RESID 66 (L): N 127.550 127.550 128.662 -1.112 RESID 66 (L): HA 4.605 4.605 4.450 0.155 RESID 66 (L): CA 52.888 52.888 53.434 -0.546 RESID 66 (L): CB 41.799 41.799 41.540 0.259 RESID 68 (N): HA 4.386 4.386 4.283 0.103 RESID 68 (N): CA 53.365 53.365 54.614 -1.250 RESID 68 (N): CB 36.778 36.778 38.161 -1.383 RESID 69 (R): N 111.626 111.626 119.346 -7.720 RESID 69 (R): HA 3.876 3.876 4.296 -0.420 RESID 69 (R): CA 57.393 57.393 57.355 0.038 RESID 69 (R): CB 26.665 26.665 30.545 -3.880 RESID 70 (R): N 115.924 115.924 114.896 1.028 RESID 70 (R): HA 4.556 4.556 4.310 0.246 RESID 70 (R): CA 55.509 55.509 54.665 0.844 RESID 70 (R): CB 31.771 31.771 32.617 -0.846 RESID 71 (F): N 116.464 116.464 118.834 -2.370 RESID 71 (F): HA 5.322 5.322 5.309 0.013 RESID 71 (F): CA 57.528 57.528 56.606 0.922 RESID 71 (F): CB 44.115 44.115 40.367 3.748 RESID 72 (K): N 123.628 123.628 126.375 -2.747 RESID 72 (K): HA 5.483 5.483 4.976 0.507 RESID 72 (K): CA 54.855 54.855 54.953 -0.098 RESID 72 (K): CB 37.710 37.710 34.624 3.086 RESID 73 (I): N 125.100 125.100 129.548 -4.448 RESID 73 (I): HA 4.955 4.955 4.858 0.097 RESID 73 (I): CA 58.935 58.935 60.033 -1.098 RESID 73 (I): CB 40.965 40.965 38.496 2.469 RESID 74 (G): N 117.261 117.261 118.415 -1.154 RESID 74 (G): CA 47.401 47.401 45.418 1.983 RESID 75 (D): N 125.377 125.377 120.591 4.786 RESID 75 (D): HA 4.713 4.713 4.117 0.596 RESID 75 (D): CA 53.815 53.815 56.729 -2.914 RESID 75 (D): CB 41.288 41.288 40.472 0.816 RESID 76 (Q): N 120.368 120.368 120.148 0.220 RESID 76 (Q): CA 54.254 54.254 56.275 -2.021 RESID 76 (Q): CB 31.248 31.248 29.491 1.757 RESID 77 (E): N 120.435 120.435 122.200 -1.765 RESID 77 (E): CA 54.203 54.203 55.636 -1.433 RESID 77 (E): CB 33.141 33.141 30.746 2.395 RESID 78 (F): N 118.302 118.302 124.953 -6.651 RESID 78 (F): HA 4.652 4.652 4.689 -0.037 RESID 78 (F): CA 57.160 57.160 56.340 0.820 RESID 78 (F): CB 45.405 45.405 42.201 3.204 RESID 79 (D): N 119.738 119.738 118.589 1.149 RESID 79 (D): HA 4.462 4.462 4.460 0.002 RESID 79 (D): CA 56.629 56.629 55.428 1.200 RESID 79 (D): CB 41.697 41.697 40.927 0.770 RESID 80 (H): N 108.093 108.093 111.594 -3.501 RESID 80 (H): HA 5.022 5.022 5.066 -0.044 RESID 80 (H): CA 54.223 54.223 55.077 -0.854 RESID 80 (H): CB 32.205 32.205 30.665 1.540 RESID 81 (L): N 120.710 120.710 121.366 -0.656 RESID 81 (L): HA 3.804 3.804 4.105 -0.301 RESID 81 (L): CA 58.709 58.709 59.949 -1.240 RESID 81 (L): CB 39.646 39.646 40.167 -0.521 RESID 82 (P): HA 4.020 4.020 4.214 -0.194 RESID 82 (P): CA 67.025 67.025 63.474 3.551 RESID 82 (P): CB 30.962 30.962 30.636 0.326 RESID 83 (A): N 124.281 124.281 118.761 5.520 RESID 83 (A): HA 4.019 4.019 4.278 -0.259 RESID 83 (A): CA 54.985 54.985 53.255 1.730 RESID 83 (A): CB 18.536 18.536 19.851 -1.315 RESID 84 (L): N 123.070 123.070 117.772 5.298 RESID 84 (L): HA 1.917 1.917 3.131 -1.214 RESID 84 (L): CA 58.261 58.261 57.282 0.979 RESID 84 (L): CB 42.544 42.544 40.763 1.781 RESID 85 (L): N 117.940 117.940 120.033 -2.093 RESID 85 (L): HA 3.463 3.463 3.868 -0.405 RESID 85 (L): CA 57.522 57.522 57.769 -0.247 RESID 85 (L): CB 41.242 41.242 40.952 0.290 RESID 86 (E): N 115.782 115.782 117.459 -1.677 RESID 86 (E): HA 3.540 3.540 4.026 -0.486 RESID 86 (E): CA 58.943 58.943 58.222 0.721 RESID 86 (E): CB 29.561 29.561 29.105 0.456 RESID 87 (F): N 120.966 120.966 121.853 -0.887 RESID 87 (F): HA 4.122 4.122 4.115 0.007 RESID 87 (F): CA 62.090 62.090 60.972 1.118 RESID 87 (F): CB 39.310 39.310 39.233 0.077 RESID 88 (Y): N 116.579 116.579 118.065 -1.486 RESID 88 (Y): HA 4.933 4.933 4.184 0.749 RESID 88 (Y): CA 61.333 61.333 59.635 1.698 RESID 88 (Y): CB 36.539 36.539 37.501 -0.962 RESID 89 (K): N 117.844 117.844 120.673 -2.829 RESID 89 (K): HA 4.466 4.466 4.009 0.457 RESID 89 (K): CA 59.486 59.486 58.824 0.662 RESID 89 (K): CB 34.523 34.523 32.405 2.118 RESID 90 (I): N 110.972 110.972 110.195 0.777 RESID 90 (I): HA 4.181 4.181 4.077 0.104 RESID 90 (I): CA 60.516 60.516 60.693 -0.177 RESID 90 (I): CB 39.979 39.979 37.463 2.516 RESID 91 (H): N 118.555 118.555 121.081 -2.526 RESID 91 (H): HA 4.357 4.357 4.420 -0.063 RESID 91 (H): CA 55.066 55.066 55.730 -0.664 RESID 91 (H): CB 29.756 29.756 33.309 -3.553 RESID 92 (Y): N 118.135 118.135 114.392 3.743 RESID 92 (Y): HA 4.131 4.131 4.286 -0.155 RESID 92 (Y): CA 58.627 58.627 58.538 0.089 RESID 92 (Y): CB 39.481 39.481 35.981 3.500 RESID 93 (L): N 123.572 123.572 121.458 2.114 RESID 93 (L): HA 4.104 4.104 4.461 -0.357 RESID 93 (L): CA 56.381 56.381 56.097 0.284 RESID 93 (L): CB 38.896 38.896 42.467 -3.571 RESID 94 (D): N 118.194 118.194 115.370 2.824 RESID 94 (D): HA 4.940 4.940 4.826 0.114 RESID 94 (D): CA 56.235 56.235 54.328 1.907 RESID 94 (D): CB 42.078 42.078 40.981 1.097 RESID 95 (T): N 104.844 104.844 114.936 -10.092 RESID 95 (T): HA 4.318 4.318 3.832 0.486 RESID 95 (T): CA 60.756 60.756 64.463 -3.707 RESID 95 (T): CB 71.058 71.058 68.383 2.675 RESID 96 (T): N 116.785 116.785 117.070 -0.285 RESID 96 (T): HA 5.129 5.129 4.774 0.355 RESID 96 (T): CA 60.762 60.762 61.074 -0.312 RESID 96 (T): CB 71.425 71.425 71.794 -0.369 RESID 97 (T): N 114.324 114.324 112.989 1.335 RESID 97 (T): CA 60.383 60.383 59.525 0.858 RESID 97 (T): CB 70.415 70.415 70.359 0.056 RESID 98 (L): N 116.669 116.669 121.831 -5.162 RESID 98 (L): HA 4.250 4.250 4.103 0.147 RESID 98 (L): CA 54.914 54.914 55.203 -0.289 RESID 98 (L): CB 41.172 41.172 40.245 0.927 RESID 99 (I): N 122.921 122.921 123.614 -0.693 RESID 99 (I): HA 4.415 4.415 4.043 0.372 RESID 99 (I): CA 62.183 62.183 62.235 -0.052 RESID 99 (I): CB 40.252 40.252 38.575 1.677 RESID 100 (E): N 114.120 114.120 114.867 -0.747 RESID 100 (E): CA 52.910 52.910 53.553 -0.643 RESID 100 (E): CB 31.155 31.155 32.694 -1.539 RESID 101 (P): HA 4.952 4.952 3.760 1.192 RESID 101 (P): CA 53.312 53.312 62.006 -8.694 RESID 101 (P): CB 31.598 31.598 32.029 -0.431 RESID 102 (A): N 125.844 125.844 123.393 2.451 RESID 102 (A): HA 4.516 4.516 4.231 0.285 RESID 102 (A): CA 49.852 49.852 50.016 -0.163 RESID 102 (A): CB 17.829 17.829 18.437 -0.608 RESID 103 (P): HA 4.283 4.283 4.108 0.175 RESID 103 (P): CA 62.435 62.435 62.971 -0.536 RESID 103 (P): CB 32.145 32.145 31.699 0.446 RESID 104 (R): HA 4.004 4.004 3.970 0.034 RESID 104 (R): CA 56.660 56.660 57.795 -1.135 RESID 106 (P): CA 57.867 57.867 63.115 -5.248 RESID 106 (P): CB 31.942 31.942 31.547 0.395 RESID 107 (S): N 121.197 121.197 120.377 0.820 RESID 107 (S): CA 61.772 61.772 55.641 6.131 RESID 107 (S): CB 63.234 63.234 63.934 -0.700 RESID 109 (P): CA 62.638 62.638 63.709 -1.071 RESID 109 (P): CB 30.970 30.970 30.135 0.835 RESID 110 (M): N 120.729 120.729 121.173 -0.444 RESID 110 (M): CA 55.310 55.310 54.958 0.352 RESID 110 (M): CB 32.202 32.202 33.892 -1.690 RESID 111 (G): N 110.164 110.164 114.760 -4.596 RESID 111 (G): CA 44.951 44.951 46.786 -1.835 RESID 112 (S): N 116.751 116.751 115.746 1.005 RESID 112 (S): CA 55.948 55.948 58.731 -2.783 RESID 112 (S): CB 62.745 62.745 63.188 -0.443 RESID 114 (S): N 119.093 119.093 118.189 0.904 RESID 114 (S): CA 58.005 58.005 59.632 -1.627 RESID 114 (S): CB 63.169 63.169 63.779 -0.610 RESID 115 (A): N 126.823 126.823 128.855 -2.032 RESID 115 (A): CA 51.561 51.561 49.842 1.719 RESID 115 (A): CB 17.714 17.714 18.675 -0.961 RESID 120 (T): N 113.858 113.858 118.671 -4.813 RESID 120 (T): CA 61.215 61.215 61.634 -0.419 RESID 120 (T): CB 69.508 69.508 70.397 -0.889 RESID 121 (A): N 125.807 125.807 128.862 -3.055 RESID 121 (A): CA 52.281 52.281 50.961 1.320 RESID 121 (A): CB 18.623 18.623 20.121 -1.498 RESID 123 (D): N 120.411 120.411 122.232 -1.821 RESID 123 (D): CA 54.167 54.167 52.811 1.356 RESID 123 (D): CB 40.695 40.695 42.429 -1.734 RESID 124 (N): N 118.149 118.149 119.495 -1.346 RESID 124 (N): CA 52.771 52.771 55.048 -2.277 RESID 124 (N): CB 38.304 38.304 38.749 -0.445 RESID 125 (L): N 121.358 121.358 116.393 4.965 RESID 125 (L): CA 54.428 54.428 55.281 -0.853 RESID 125 (L): CB 41.350 41.350 40.633 0.717 RESID 126 (E): N 122.408 122.408 116.992 5.416 RESID 126 (E): CA 54.855 54.855 58.785 -3.930 RESID 126 (E): CB 30.472 30.472 28.688 1.784 RESID 127 (Y): N 122.790 122.790 120.230 2.560 RESID 127 (Y): CA 56.528 56.528 57.569 -1.041 RESID 127 (Y): CB 40.982 40.982 38.609 2.373 RESID 128 (V): N 112.454 112.454 122.734 -10.280 RESID 128 (V): CA 57.940 57.940 60.161 -2.221 RESID 128 (V): CB 34.935 34.935 36.325 -1.391 RESID 129 (R): N 120.378 120.378 120.224 0.154 RESID 129 (R): CA 52.534 52.534 54.825 -2.292 RESID 129 (R): CB 32.942 32.942 33.342 -0.400 RESID 130 (T): N 116.642 116.642 116.328 0.314 RESID 130 (T): CA 60.618 60.618 61.441 -0.823 RESID 130 (T): CB 69.170 69.170 70.149 -0.979 RESID 131 (L): N 122.909 122.909 122.936 -0.027 RESID 131 (L): CA 55.122 55.122 55.214 -0.091 RESID 131 (L): CB 43.108 43.108 43.060 0.048 RESID 132 (Y): N 112.904 112.904 117.522 -4.618 RESID 132 (Y): CA 54.230 54.230 59.242 -5.012 RESID 132 (Y): CB 42.672 42.672 39.788 2.884 RESID 133 (D): N 118.068 118.068 120.027 -1.959 RESID 133 (D): CA 54.351 54.351 55.583 -1.232 RESID 133 (D): CB 41.241 41.241 39.902 1.339 RESID 134 (F): N 121.035 121.035 124.603 -3.568 RESID 134 (F): CA 52.552 52.552 55.264 -2.712 RESID 134 (F): CB 41.217 41.217 42.377 -1.160 RESID 137 (N): N 119.181 119.181 115.377 3.804 RESID 137 (N): CA 44.670 44.670 54.631 -9.961 RESID 138 (D): N 120.719 120.719 118.093 2.626 RESID 138 (D): CA 52.992 52.992 55.924 -2.932 RESID 139 (A): N 124.259 124.259 122.863 1.396 RESID 139 (A): CA 54.513 54.513 53.344 1.169 RESID 139 (A): CB 18.045 18.045 19.708 -1.663 RESID 140 (E): N 115.408 115.408 115.558 -0.150 RESID 140 (E): CA 56.181 56.181 55.797 0.384 RESID 140 (E): CB 28.619 28.619 30.400 -1.781 RESID 141 (D): N 121.886 121.886 118.091 3.795 RESID 141 (D): CA 54.736 54.736 53.711 1.025 RESID 141 (D): CB 41.305 41.305 42.433 -1.128 RESID 142 (L): N 127.676 127.676 123.533 4.143 RESID 142 (L): CA 50.955 50.955 53.006 -2.051 RESID 142 (L): CB 42.343 42.343 43.051 -0.708 RESID 144 (F): N 114.466 114.466 122.189 -7.723 RESID 144 (F): CA 55.543 55.543 55.241 0.302 RESID 144 (F): CB 40.581 40.581 40.917 -0.336 RESID 145 (K): N 121.343 121.343 119.351 1.992 RESID 145 (K): CA 53.043 53.043 53.879 -0.836 RESID 145 (K): CB 33.804 33.804 34.951 -1.147 RESID 146 (K): N 123.398 123.398 119.248 4.150 RESID 146 (K): CA 57.883 57.883 57.096 0.787 RESID 146 (K): CB 32.008 32.008 32.534 -0.526 RESID 148 (E): N 121.385 121.385 120.004 1.381 RESID 148 (E): CA 56.867 56.867 54.996 1.871 RESID 148 (E): CB 31.649 31.649 31.953 -0.304 RESID 149 (I): N 120.191 120.191 122.715 -2.524 RESID 149 (I): CA 58.621 58.621 60.228 -1.607 RESID 149 (I): CB 36.952 36.952 39.094 -2.142 RESID 150 (L): N 126.835 126.835 124.378 2.457 RESID 150 (L): CA 51.967 51.967 52.644 -0.677 RESID 150 (L): CB 44.182 44.182 45.895 -1.713 RESID 152 (I): N 125.048 125.048 128.849 -3.801 RESID 152 (I): CA 58.331 58.331 60.287 -1.956 RESID 152 (I): CB 34.093 34.093 34.525 -0.432 RESID 154 (E): N 117.382 117.382 117.324 0.058 RESID 154 (E): CA 55.289 55.289 54.252 1.037 RESID 154 (E): CB 32.842 32.842 32.382 0.460 RESID 155 (K): N 121.274 121.274 123.849 -2.575 RESID 155 (K): CA 53.022 53.022 52.679 0.343 RESID 155 (K): CB 32.663 32.663 32.980 -0.317 RESID 157 (E): CA 53.785 53.785 54.541 -0.756 RESID 157 (E): CB 32.685 32.685 31.171 1.514 RESID 158 (E): N 117.530 117.530 118.794 -1.264 RESID 158 (E): CA 59.044 59.044 57.331 1.712 RESID 158 (E): CB 29.706 29.706 30.568 -0.862 RESID 159 (Q): N 110.990 110.990 117.737 -6.747 RESID 159 (Q): CA 54.942 54.942 56.752 -1.810 RESID 159 (Q): CB 28.572 28.572 29.212 -0.640 RESID 160 (W): N 120.001 120.001 119.252 0.749 RESID 160 (W): CA 56.175 56.175 56.253 -0.078 RESID 160 (W): CB 31.796 31.796 32.093 -0.297 RESID 161 (W): N 120.704 120.704 123.052 -2.348 RESID 161 (W): CA 51.889 51.889 54.251 -2.362 RESID 161 (W): CB 32.772 32.772 31.723 1.049 RESID 162 (S): N 115.780 115.780 120.949 -5.169 RESID 162 (S): CA 57.011 57.011 59.065 -2.054 RESID 162 (S): CB 63.948 63.948 63.029 0.919 RESID 163 (A): N 130.675 130.675 128.683 1.992 RESID 163 (A): CA 50.029 50.029 50.014 0.015 RESID 163 (A): CB 25.500 25.500 22.521 2.979 RESID 164 (R): N 117.594 117.594 118.359 -0.765 RESID 164 (R): CA 52.975 52.975 53.873 -0.898 RESID 164 (R): CB 34.260 34.260 32.326 1.934 RESID 165 (N): N 123.886 123.886 121.276 2.610 RESID 165 (N): CA 50.332 50.332 52.373 -2.041 RESID 165 (N): CB 39.487 39.487 39.972 -0.485 RESID 166 (K): N 118.469 118.469 119.755 -1.286 RESID 166 (K): CA 58.430 58.430 58.629 -0.199 RESID 166 (K): CB 30.918 30.918 32.409 -1.491 RESID 167 (D): N 118.177 118.177 115.397 2.780 RESID 167 (D): CA 54.212 54.212 55.051 -0.839 RESID 167 (D): CB 41.178 41.178 40.871 0.307 RESID 168 (G): N 107.922 107.922 108.375 -0.453 RESID 168 (G): CA 44.783 44.783 45.288 -0.505 RESID 169 (R): N 124.284 124.284 120.316 3.968 RESID 169 (R): CA 56.106 56.106 56.303 -0.197 RESID 169 (R): CB 29.648 29.648 31.289 -1.641 RESID 171 (G): N 112.491 112.491 113.957 -1.466 RESID 171 (G): CA 45.361 45.361 43.653 1.708 RESID 172 (M): N 117.288 117.288 119.233 -1.945 RESID 172 (M): CA 53.536 53.536 56.828 -3.292 RESID 172 (M): CB 30.838 30.838 33.574 -2.736 RESID 173 (I): N 113.348 113.348 118.288 -4.940 RESID 173 (I): CA 56.284 56.284 57.715 -1.431 RESID 173 (I): CB 40.870 40.870 40.180 0.690 RESID 174 (P): CA 66.290 66.290 61.422 4.868 RESID 174 (P): CB 28.993 28.993 30.960 -1.967 RESID 175 (V): N 127.997 127.997 124.146 3.851 RESID 175 (V): CA 59.356 59.356 67.463 -8.107 RESID 177 (Y): N 115.832 115.832 116.728 -0.896 RESID 177 (Y): CA 56.756 56.756 57.105 -0.349 RESID 177 (Y): CB 37.507 37.507 39.193 -1.686 RESID 178 (V): N 111.416 111.416 113.254 -1.838 RESID 178 (V): CA 58.307 58.307 59.085 -0.778 RESID 178 (V): CB 34.602 34.602 34.408 0.194 RESID 179 (E): N 118.608 118.608 120.429 -1.821 RESID 179 (E): CA 53.114 53.114 54.013 -0.899 RESID 179 (E): CB 32.712 32.712 34.050 -1.339 RESID 180 (K): N 124.230 124.230 120.534 3.696 RESID 180 (K): CA 57.318 57.318 54.182 3.136 RESID 180 (K): CB 31.675 31.675 34.472 -2.797 RESID 181 (L): N 125.291 125.291 123.084 2.207 RESID 181 (L): CA 54.470 54.470 57.251 -2.780 RESID 181 (L): CB 41.625 41.625 42.610 -0.985 RESID 182 (V): N 123.378 123.378 114.173 9.205 RESID 182 (V): CA 61.613 61.613 62.871 -1.258 RESID 182 (V): CB 32.085 32.085 32.872 -0.787 RESID 183 (R): N 125.862 125.862 119.230 6.632 RESID 183 (R): CA 57.801 57.801 57.430 0.371 RESID 183 (R): CB 30.091 30.091 28.682 1.409 RESID 185 (S): N 116.511 116.511 123.118 -6.607 RESID 185 (S): CA 58.428 58.428 56.088 2.340 RESID 185 (S): CB 69.737 69.737 62.783 6.954 RESID 190 (H): CA 54.229 54.229 56.763 -2.534 RESID 190 (H): CB 35.112 35.112 31.900 3.212 RESID 191 (G): N 109.535 109.535 106.312 3.223 RESID 191 (G): CA 45.227 45.227 44.903 0.324 RESID 192 (N): N 118.891 118.891 116.287 2.604 RESID 192 (N): HA 4.312 4.312 4.442 -0.130 RESID 192 (N): CA 57.787 57.787 53.535 4.252 RESID 193 (R): N 120.781 120.781 121.183 -0.402 RESID 197 (S): HA 4.382 4.382 4.627 -0.245 RESID 197 (S): CA 58.661 58.661 58.747 -0.086 RESID 197 (S): CB 62.966 62.966 64.422 -1.456 RESID 198 (Y): N 121.459 121.459 120.612 0.847 RESID 198 (Y): HA 4.544 4.544 4.623 -0.079 RESID 198 (Y): CA 58.061 58.061 58.285 -0.224 RESID 198 (Y): CB 38.732 38.732 40.985 -2.253 RESID 199 (G): N 110.072 110.072 112.895 -2.823 RESID 199 (G): CA 45.218 45.218 44.047 1.171 RESID 200 (I): N 121.539 121.539 121.674 -0.135 RESID 200 (I): CA 58.102 58.102 58.669 -0.567 RESID 200 (I): CB 37.760 37.760 38.082 -0.322 RESID 201 (P): CA 53.893 53.893 62.272 -8.379 RESID 201 (P): CB 29.042 29.042 32.846 -3.804 RESID 202 (E): N 122.461 122.461 125.143 -2.682 RESID 202 (E): CA 62.490 62.490 59.659 2.831 RESID 202 (E): CB 31.170 31.170 28.180 2.990 RESID 203 (P): CA 62.803 62.803 62.970 -0.167 RESID 203 (P): CB 31.220 31.220 30.200 1.020 RESID 204 (A): N 123.314 123.314 121.953 1.361 RESID 204 (A): HA 4.182 4.182 4.375 -0.193 RESID 204 (A): CA 52.675 52.675 53.664 -0.989 RESID 204 (A): CB 19.451 19.451 19.872 -0.421 RESID 205 (H): N 117.874 117.874 117.583 0.291 RESID 209 (Q): N 119.785 119.785 120.314 -0.529 RESID 209 (Q): CA 61.474 61.474 54.021 7.453 RESID 209 (Q): CB 32.039 32.039 29.910 2.129 RESID 210 (P): HA 4.338 4.338 4.232 0.105 RESID 210 (P): CA 63.538 63.538 64.664 -1.126 RESID 211 (Q): N 119.284 119.284 115.178 4.106 RESID 211 (Q): HA 4.377 4.377 4.531 -0.154 RESID 211 (Q): CA 55.859 55.859 55.200 0.659 RESID 211 (Q): CB 29.577 29.577 31.669 -2.092 RESID 212 (T): CB 69.890 69.890 70.428 -0.538 RESID 213 (T): N 108.487 108.487 120.419 -11.932 RESID 213 (T): CA 61.236 61.236 63.362 -2.126 RESID 213 (T): CB 69.091 69.091 68.968 0.123 RESID 214 (T): N 119.432 119.432 121.372 -1.940 RESID 214 (T): CA 59.425 59.425 62.357 -2.932 RESID 214 (T): CB 69.251 69.251 68.404 0.847 RESID 215 (P): HA 4.361 4.361 4.602 -0.241 RESID 215 (P): CA 63.320 63.320 63.145 0.175 RESID 215 (P): CB 31.918 31.918 31.883 0.035 RESID 216 (L): N 121.605 121.605 121.587 0.018 RESID 216 (L): CA 52.203 52.203 57.225 -5.022 RESID 216 (L): CB 42.451 42.451 40.093 2.358 RESID 217 (P): HA 4.398 4.398 4.392 0.006 RESID 217 (P): CA 62.984 62.984 62.757 0.227 RESID 217 (P): CB 31.968 31.968 30.971 0.997 RESID 218 (A): N 124.044 124.044 124.261 -0.217 RESID 218 (A): HA 4.309 4.309 4.450 -0.141 RESID 218 (A): CA 52.379 52.379 51.863 0.516 RESID 218 (A): CB 19.245 19.245 18.053 1.192 RESID 219 (V): N 118.897 118.897 118.537 0.360 RESID 219 (V): HA 4.142 4.142 4.611 -0.469 RESID 219 (V): CA 62.102 62.102 61.189 0.913 RESID 219 (V): CB 32.923 32.923 33.802 -0.879 RESID 220 (S): N 119.045 119.045 117.309 1.736 RESID 220 (S): HA 4.435 4.435 4.888 -0.453 RESID 220 (S): CA 58.436 58.436 57.383 1.054 RESID 220 (S): CB 63.938 63.938 64.639 -0.701 RESID 221 (G): N 110.998 110.998 108.864 2.134 RESID 221 (G): CA 45.286 45.286 45.812 -0.526 RESID 222 (S): N 115.516 115.516 115.145 0.371 RESID 222 (S): HA 4.763 4.763 4.257 0.506 RESID 222 (S): CA 56.407 56.407 58.081 -1.674 RESID 222 (S): CB 64.090 64.090 62.789 1.300 RESID 223 (P): HA 4.417 4.417 4.543 -0.126 RESID 223 (P): CA 63.805 63.805 62.751 1.054 RESID 223 (P): CB 32.081 32.081 32.158 -0.077 RESID 224 (G): N 109.177 109.177 110.887 -1.710 RESID 224 (G): CA 45.182 45.182 45.192 -0.010 RESID 225 (A): N 123.624 123.624 123.597 0.027 RESID 225 (A): CA 51.878 51.878 51.606 0.272 RESID 225 (A): CB 19.169 19.169 17.857 1.312 RESID 226 (A): N 123.209 123.209 126.886 -3.677 RESID 226 (A): HA 4.350 4.350 4.324 0.026 RESID 226 (A): CA 52.535 52.535 51.978 0.557 RESID 226 (A): CB 19.171 19.171 19.481 -0.310 RESID 227 (I): N 120.082 120.082 115.353 4.729 RESID 227 (I): HA 4.177 4.177 3.602 0.575 RESID 227 (I): CA 61.018 61.018 63.605 -2.587 RESID 227 (I): CB 38.872 38.872 37.068 1.804 RESID 228 (T): N 117.201 117.201 116.307 0.894 RESID 228 (T): HA 4.187 4.187 4.726 -0.539 RESID 228 (T): CA 57.639 57.639 59.568 -1.929 RESID 228 (T): CB 69.945 69.945 70.211 -0.266 RESID 229 (P): HA 4.409 4.409 4.396 0.013 RESID 229 (P): CA 62.815 62.815 63.216 -0.401 RESID 229 (P): CB 32.179 32.179 30.233 1.946 RESID 230 (L): N 123.595 123.595 122.794 0.801 RESID 230 (L): HA 4.595 4.595 4.526 0.069 RESID 230 (L): CA 53.030 53.030 56.227 -3.197 RESID 230 (L): CB 41.725 41.725 40.736 0.989 RESID 231 (P): HA 4.424 4.424 4.488 -0.064 RESID 231 (P): CA 63.144 63.144 63.322 -0.178 RESID 231 (P): CB 32.082 32.082 30.575 1.507 RESID 232 (S): N 115.140 115.140 121.025 -5.885 RESID 232 (S): HA 4.492 4.492 4.311 0.181 RESID 232 (S): CA 58.152 58.152 59.441 -1.289 RESID 232 (S): CB 64.017 64.017 63.786 0.231 RESID 233 (T): N 115.138 115.138 112.460 2.678 RESID 233 (T): HA 4.403 4.403 4.575 -0.172 RESID 233 (T): CA 61.889 61.889 61.189 0.700 RESID 233 (T): CB 69.451 69.451 70.803 -1.352 RESID 234 (Q): N 122.022 122.022 124.773 -2.751 RESID 234 (Q): HA 4.295 4.295 4.070 0.225 RESID 234 (Q): CA 56.382 56.382 57.460 -1.078 RESID 234 (Q): CB 29.506 29.506 29.463 0.043 RESID 235 (N): N 119.590 119.590 115.729 3.861 RESID 235 (N): HA 4.775 4.775 4.491 0.284 RESID 235 (N): CA 53.191 53.191 53.669 -0.478 RESID 235 (N): CB 39.307 39.307 38.055 1.252 RESID 236 (G): N 109.407 109.407 109.031 0.376 RESID 236 (G): CA 44.727 44.727 44.200 0.527 RESID 237 (P): HA 4.398 4.398 4.242 0.156 RESID 237 (P): CA 62.860 62.860 62.658 0.202 RESID 237 (P): CB 32.417 32.417 32.023 0.394 RESID 238 (V): N 120.579 120.579 123.734 -3.155 RESID 238 (V): HA 4.195 4.195 3.848 0.347 RESID 238 (V): CA 61.173 61.173 62.386 -1.213 RESID 238 (V): CB 34.301 34.301 32.109 2.192 RESID 239 (F): N 123.541 123.541 126.358 -2.817 RESID 239 (F): HA 5.488 5.488 4.821 0.667 RESID 239 (F): CA 57.022 57.022 56.933 0.089 RESID 239 (F): CB 42.509 42.509 38.947 3.562 RESID 240 (A): N 120.910 120.910 127.373 -6.463 RESID 240 (A): HA 5.246 5.246 5.417 -0.171 RESID 240 (A): CA 50.223 50.223 50.104 0.119 RESID 240 (A): CB 23.672 23.672 22.034 1.638 RESID 241 (K): N 121.243 121.243 125.888 -4.645 RESID 241 (K): HA 5.381 5.381 4.955 0.426 RESID 241 (K): CA 53.648 53.648 55.163 -1.515 RESID 241 (K): CB 35.387 35.387 34.349 1.038 RESID 242 (A): N 126.865 126.865 131.387 -4.522 RESID 242 (A): HA 4.777 4.777 4.798 -0.021 RESID 242 (A): CA 52.722 52.722 51.678 1.044 RESID 242 (A): CB 19.246 19.246 19.797 -0.551 RESID 243 (I): N 118.787 118.787 120.089 -1.302 RESID 243 (I): HA 4.454 4.454 4.360 0.094 RESID 243 (I): CA 60.613 60.613 62.323 -1.710 RESID 243 (I): CB 39.232 39.232 38.762 0.470 RESID 244 (Q): N 121.635 121.635 121.554 0.081 RESID 244 (Q): HA 4.283 4.283 4.320 -0.037 RESID 244 (Q): CA 54.750 54.750 57.168 -2.418 RESID 244 (Q): CB 32.262 32.262 31.099 1.163 RESID 245 (K): N 124.348 124.348 115.437 8.911 RESID 245 (K): HA 3.962 3.962 4.478 -0.516 RESID 245 (K): CA 56.413 56.413 56.198 0.215 RESID 245 (K): CB 33.822 33.822 33.683 0.139 RESID 246 (R): N 127.188 127.188 126.575 0.613 RESID 246 (R): HA 4.662 4.662 4.628 0.034 RESID 246 (R): CA 56.006 56.006 54.811 1.195 RESID 246 (R): CB 32.987 32.987 30.529 2.458 RESID 247 (V): HA 4.518 4.518 4.697 -0.179 RESID 247 (V): CA 59.559 59.559 58.077 1.482 RESID 248 (P): HA 4.329 4.329 4.918 -0.589 RESID 248 (P): CA 62.064 62.064 62.855 -0.791 RESID 248 (P): CB 33.002 33.002 32.220 0.782 RESID 249 (C): HA 4.260 4.260 4.522 -0.262 RESID 249 (C): CA 55.886 55.886 56.830 -0.943 RESID 249 (C): CB 34.146 34.146 30.544 3.602 RESID 250 (A): HA 3.927 3.927 4.020 -0.093 RESID 250 (A): CA 54.881 54.881 54.405 0.476 RESID 250 (A): CB 18.442 18.442 18.266 0.176 RESID 251 (Y): N 110.680 110.680 115.287 -4.607 RESID 251 (Y): HA 4.490 4.490 4.280 0.210 RESID 251 (Y): CA 56.770 56.770 59.165 -2.395 RESID 251 (Y): CB 37.208 37.208 38.388 -1.180 RESID 252 (D): N 121.861 121.861 118.119 3.742 RESID 252 (D): HA 4.760 4.760 4.828 -0.068 RESID 252 (D): CA 52.807 52.807 52.996 -0.189 RESID 252 (D): CB 40.449 40.449 39.592 0.858 RESID 253 (K): N 123.166 123.166 121.235 1.931 RESID 253 (K): HA 4.265 4.265 4.296 -0.031 RESID 253 (K): CA 57.598 57.598 58.281 -0.683 RESID 253 (K): CB 32.102 32.102 32.932 -0.830 RESID 254 (T): N 108.359 108.359 108.747 -0.388 RESID 254 (T): HA 4.514 4.514 4.388 0.126 RESID 254 (T): CA 61.588 61.588 60.770 0.818 RESID 254 (T): CB 69.820 69.820 68.341 1.479 RESID 255 (A): N 124.773 124.773 124.084 0.689 RESID 255 (A): HA 4.511 4.511 5.002 -0.491 RESID 255 (A): CA 51.921 51.921 50.483 1.438 RESID 255 (A): CB 20.296 20.296 20.096 0.200 RESID 256 (L): N 124.291 124.291 124.858 -0.567 RESID 256 (L): HA 4.328 4.328 4.389 -0.061 RESID 256 (L): CA 54.102 54.102 54.291 -0.188 RESID 256 (L): CB 44.665 44.665 43.315 1.350 RESID 257 (A): N 129.605 129.605 128.917 0.688 RESID 257 (A): HA 4.446 4.446 4.430 0.016 RESID 257 (A): CA 51.731 51.731 52.789 -1.058 RESID 257 (A): CB 19.140 19.140 19.096 0.044 RESID 258 (L): N 119.314 119.314 123.675 -4.361 RESID 258 (L): HA 4.783 4.783 4.733 0.050 RESID 258 (L): CA 53.748 53.748 53.131 0.617 RESID 258 (L): CB 46.415 46.415 45.349 1.066 RESID 259 (E): N 123.840 123.840 117.004 6.836 RESID 259 (E): HA 4.437 4.437 4.047 0.390 RESID 259 (E): CA 53.556 53.556 57.145 -3.589 RESID 259 (E): CB 31.199 31.199 29.603 1.596 RESID 260 (V): N 122.142 122.142 115.617 6.525 RESID 260 (V): HA 2.925 2.925 3.713 -0.788 RESID 260 (V): CA 65.971 65.971 63.574 2.397 RESID 260 (V): CB 30.788 30.788 29.427 1.361 RESID 261 (G): N 116.007 116.007 107.352 8.655 RESID 261 (G): CA 44.670 44.670 44.678 -0.008 RESID 262 (D): N 121.962 121.962 120.818 1.144 RESID 262 (D): HA 4.410 4.410 4.995 -0.585 RESID 262 (D): CA 55.989 55.989 53.557 2.432 RESID 262 (D): CB 41.819 41.819 43.198 -1.379 RESID 263 (I): N 121.474 121.474 124.205 -2.731 RESID 263 (I): HA 4.691 4.691 4.378 0.313 RESID 263 (I): CA 60.106 60.106 59.277 0.829 RESID 263 (I): CB 36.987 36.987 36.900 0.087 RESID 264 (V): N 128.739 128.739 129.802 -1.063 RESID 264 (V): HA 4.338 4.338 4.017 0.321 RESID 264 (V): CA 60.119 60.119 61.714 -1.595 RESID 264 (V): CB 34.541 34.541 31.878 2.663 RESID 265 (K): N 128.128 128.128 129.196 -1.068 RESID 265 (K): HA 4.343 4.343 4.430 -0.087 RESID 265 (K): CA 55.549 55.549 55.603 -0.054 RESID 265 (K): CB 33.148 33.148 32.230 0.918 RESID 266 (V): N 129.602 129.602 126.510 3.092 RESID 266 (V): HA 4.316 4.316 4.368 -0.052 RESID 266 (V): CA 63.648 63.648 60.984 2.664 RESID 266 (V): CB 31.499 31.499 34.438 -2.939 RESID 267 (T): N 120.014 120.014 123.664 -3.650 RESID 267 (T): HA 4.297 4.297 4.496 -0.199 RESID 267 (T): CA 62.574 62.574 62.656 -0.082 RESID 267 (T): CB 68.707 68.707 69.902 -1.195 RESID 268 (R): N 120.869 120.869 122.217 -1.348 RESID 268 (R): HA 4.257 4.257 4.682 -0.425 RESID 268 (R): CA 57.117 57.117 54.420 2.697 RESID 268 (R): CB 33.829 33.829 31.548 2.281 RESID 269 (M): N 125.443 125.443 123.488 1.955 RESID 269 (M): HA 3.196 3.196 4.355 -1.159 RESID 269 (M): CA 53.970 53.970 55.071 -1.101 RESID 269 (M): CB 32.676 32.676 32.866 -0.190 RESID 270 (N): N 119.118 119.118 122.375 -3.257 RESID 270 (N): HA 4.634 4.634 4.887 -0.253 RESID 270 (N): CA 53.644 53.644 52.699 0.945 RESID 270 (N): CB 39.845 39.845 39.971 -0.126 RESID 271 (I): N 122.517 122.517 115.258 7.259 RESID 271 (I): HA 4.108 4.108 4.252 -0.144 RESID 271 (I): CA 62.604 62.604 62.649 -0.045 RESID 271 (I): CB 38.198 38.198 37.589 0.609 RESID 272 (N): HA 4.527 4.527 4.719 -0.192 RESID 272 (N): CA 53.225 53.225 52.532 0.693 RESID 272 (N): CB 37.565 37.565 38.873 -1.308 RESID 273 (G): N 107.075 107.075 108.975 -1.900 RESID 273 (G): CA 45.635 45.635 45.581 0.054 RESID 274 (Q): N 120.689 120.689 122.291 -1.602 RESID 274 (Q): HA 4.551 4.551 4.218 0.333 RESID 274 (Q): CA 54.556 54.556 55.651 -1.095 RESID 274 (Q): CB 28.572 28.572 29.244 -0.672 RESID 275 (W): N 125.527 125.527 124.751 0.776 RESID 275 (W): HA 4.853 4.853 4.586 0.267 RESID 275 (W): CA 54.454 54.454 54.318 0.136 RESID 275 (W): CB 32.069 32.069 30.287 1.782 RESID 276 (E): N 119.052 119.052 118.537 0.515 RESID 276 (E): HA 5.190 5.190 5.598 -0.408 RESID 276 (E): CA 54.288 54.288 54.684 -0.397 RESID 276 (E): CB 33.643 33.643 32.206 1.437 RESID 277 (G): N 111.446 111.446 110.374 1.072 RESID 277 (G): CA 46.723 46.723 43.982 2.741 RESID 278 (E): N 117.774 117.774 121.236 -3.462 RESID 278 (E): HA 5.761 5.761 5.515 0.246 RESID 278 (E): CA 54.131 54.131 55.016 -0.885 RESID 278 (E): CB 34.534 34.534 32.567 1.967 RESID 279 (V): N 123.844 123.844 125.742 -1.898 RESID 279 (V): HA 4.457 4.457 4.389 0.068 RESID 279 (V): CA 61.400 61.400 60.868 0.532 RESID 279 (V): CB 34.674 34.674 34.577 0.097 RESID 280 (N): N 126.059 126.059 123.824 2.235 RESID 280 (N): HA 4.426 4.426 4.405 0.021 RESID 280 (N): CA 54.415 54.415 55.544 -1.129 RESID 280 (N): CB 37.888 37.888 37.846 0.042 RESID 281 (G): N 104.651 104.651 108.214 -3.563 RESID 281 (G): CA 45.638 45.638 45.025 0.613 RESID 282 (R): N 122.578 122.578 120.377 2.201 RESID 282 (R): HA 4.587 4.587 4.643 -0.056 RESID 282 (R): CA 55.271 55.271 55.004 0.267 RESID 282 (R): CB 31.757 31.757 33.933 -2.176 RESID 283 (K): N 121.650 121.650 122.736 -1.086 RESID 283 (K): HA 5.564 5.564 5.244 0.320 RESID 283 (K): CA 54.693 54.693 55.314 -0.621 RESID 283 (K): CB 36.040 36.040 34.060 1.980 RESID 284 (G): CA 46.011 46.011 45.028 0.983 RESID 285 (L): N 119.679 119.679 120.766 -1.087 RESID 285 (L): HA 5.718 5.718 5.571 0.147 RESID 285 (L): CA 53.656 53.656 53.730 -0.074 RESID 285 (L): CB 44.813 44.813 44.159 0.654 RESID 286 (F): N 118.836 118.836 118.959 -0.123 RESID 286 (F): HA 4.991 4.991 5.099 -0.108 RESID 286 (F): CA 55.362 55.362 54.534 0.828 RESID 286 (F): CB 38.787 38.787 40.082 -1.295 RESID 287 (P): HA 4.757 4.757 4.339 0.418 RESID 287 (P): CA 61.416 61.416 62.060 -0.645 RESID 287 (P): CB 31.718 31.718 31.822 -0.104 RESID 288 (F): HA 3.384 3.384 3.764 -0.380 RESID 288 (F): CA 59.474 59.474 59.863 -0.389 RESID 288 (F): CB 34.987 34.987 37.366 -2.379 RESID 289 (T): N 107.955 107.955 113.160 -5.205 RESID 289 (T): HA 3.589 3.589 4.191 -0.603 RESID 289 (T): CA 62.243 62.243 62.850 -0.607 RESID 289 (T): CB 69.485 69.485 68.336 1.149 RESID 290 (H): N 119.228 119.228 117.560 1.668 RESID 290 (H): HA 4.196 4.196 4.702 -0.506 RESID 290 (H): CA 57.635 57.635 56.933 0.702 RESID 290 (H): CB 30.329 30.329 31.481 -1.152 RESID 291 (V): N 110.180 110.180 111.287 -1.107 RESID 291 (V): HA 5.432 5.432 5.029 0.403 RESID 291 (V): CA 58.301 58.301 58.892 -0.591 RESID 291 (V): CB 36.124 36.124 35.223 0.901 RESID 292 (K): N 119.426 119.426 122.721 -3.295 RESID 292 (K): HA 4.857 4.857 4.796 0.061 RESID 292 (K): CA 54.647 54.647 54.685 -0.038 RESID 292 (K): CB 36.066 36.066 35.079 0.987 RESID 293 (I): N 128.690 128.690 125.727 2.963 RESID 293 (I): HA 4.509 4.509 4.297 0.212 RESID 293 (I): CA 62.563 62.563 60.385 2.178 RESID 293 (I): CB 38.076 38.076 36.059 2.017 RESID 294 (F): N 126.639 126.639 127.576 -0.937 RESID 294 (F): HA 4.898 4.898 4.956 -0.058 RESID 294 (F): CA 56.335 56.335 55.612 0.723 RESID 294 (F): CB 41.872 41.872 41.000 0.872 RESID 295 (D): N 122.972 122.972 121.778 1.194 RESID 295 (D): HA 4.980 4.980 4.739 0.241 RESID 295 (D): CA 51.109 51.109 51.430 -0.321 RESID 295 (D): CB 42.157 42.157 41.671 0.486 RESID 296 (P): HA 4.415 4.415 4.353 0.062 RESID 296 (P): CA 63.547 63.547 63.596 -0.049 RESID 296 (P): CB 32.118 32.118 32.281 -0.163 RESID 297 (Q): N 120.700 120.700 120.727 -0.027 RESID 297 (Q): HA 4.274 4.274 4.358 -0.084 RESID 297 (Q): CA 56.427 56.427 55.295 1.132 RESID 297 (Q): CB 29.292 29.292 27.189 2.103 RESID 298 (N): HA 4.987 4.987 5.305 -0.318 RESID 298 (N): CA 50.948 50.948 50.958 -0.010 RESID 299 (P): CA 63.406 63.406 62.544 0.862 RESID 299 (P): CB 31.421 31.421 31.138 0.283 RESID 300 (D): N 119.529 119.529 120.643 -1.114 RESID 300 (D): CA 54.178 54.178 56.991 -2.813 RESID 300 (D): CB 40.661 40.661 40.946 -0.285 RESID 301 (E): N 120.443 120.443 120.131 0.312 RESID 301 (E): CA 56.188 56.188 55.953 0.235 RESID 301 (E): CB 29.507 29.507 28.416 1.091 N HA C CA CB H RESID 3 (S): ----- 0.311 ----- -1.787 1.383 ----- RESID 4 (A): 1.680 -0.450 ----- 1.087 -1.205 ----- RESID 5 (R): -5.522 0.236 ----- -0.087 -2.173 ----- RESID 6 (F): -2.278 0.556 ----- -2.067 2.702 ----- RESID 7 (D): 0.100 0.231 ----- -3.855 -0.315 ----- RESID 8 (S): ----- -0.362 ----- 1.244 ----- ----- RESID 9 (S): -1.863 -0.140 ----- -0.319 0.535 ----- RESID 10 (D): 0.361 0.022 ----- -0.893 -1.779 ----- RESID 11 (R): -1.291 ----- ----- 0.111 0.421 ----- RESID 12 (S): -1.746 0.514 ----- 0.913 0.344 ----- RESID 13 (A): -1.494 -0.143 ----- -1.007 -0.250 ----- RESID 14 (W): -4.454 0.250 ----- 0.128 2.144 ----- RESID 15 (Y): -2.160 0.570 ----- -1.993 -1.211 ----- RESID 16 (M): -3.152 0.064 ----- 0.919 7.740 ----- RESID 17 (G): -2.516 ----- ----- 0.648 ----- ----- RESID 18 (P): ----- 0.253 ----- -0.255 -1.832 ----- RESID 19 (V): 0.888 -0.059 ----- 0.915 0.026 ----- RESID 20 (S): 11.773 0.327 ----- -0.725 2.489 ----- RESID 21 (R): -0.137 ----- ----- 0.027 0.337 ----- RESID 22 (Q): 0.669 -0.041 ----- 0.378 1.252 ----- RESID 23 (E): 1.362 -0.224 ----- 1.355 2.439 ----- RESID 24 (A): -1.750 -0.138 ----- -0.430 -0.423 ----- RESID 25 (Q): 1.141 -0.080 ----- 1.406 0.732 ----- RESID 26 (T): 0.818 -0.163 ----- -0.194 0.344 ----- RESID 27 (R): -1.408 -0.071 ----- -0.271 -0.263 ----- RESID 28 (L): -2.192 -0.186 ----- 1.631 3.386 ----- RESID 29 (Q): 0.177 -0.292 ----- 1.430 -0.137 ----- RESID 30 (G): 2.072 ----- ----- -0.250 ----- ----- RESID 31 (Q): -2.740 0.508 ----- -3.986 1.598 ----- RESID 32 (R): 1.989 -0.389 ----- 2.053 -2.050 ----- RESID 33 (H): 1.268 -0.736 ----- 0.812 -2.055 ----- RESID 34 (G): -0.533 ----- ----- 0.769 ----- ----- RESID 35 (M): 6.418 -0.287 ----- 1.565 -3.449 ----- RESID 36 (F): 5.779 0.203 ----- 0.296 2.352 ----- RESID 37 (L): -2.083 -0.460 ----- 0.908 -0.544 ----- RESID 38 (V): -1.747 0.882 ----- -0.644 0.760 ----- RESID 39 (R): -3.748 0.573 ----- -0.724 2.002 ----- RESID 40 (D): 1.585 -0.323 ----- 0.499 -1.936 ----- RESID 41 (S): -6.804 -0.137 ----- -0.049 -0.643 ----- RESID 42 (S): 8.999 -0.321 ----- 2.141 0.417 ----- RESID 43 (T): ----- -0.131 ----- 0.584 0.057 ----- RESID 44 (C): ----- 0.302 ----- -3.054 11.857 ----- RESID 45 (P): ----- 0.009 ----- -0.413 0.634 ----- RESID 46 (G): 1.054 ----- ----- 0.631 ----- ----- RESID 47 (D): -1.030 0.560 ----- -0.313 -0.943 ----- RESID 48 (Y): -1.103 -0.023 ----- 1.028 0.266 ----- RESID 49 (V): -1.973 0.240 ----- -0.483 1.295 ----- RESID 50 (L): -2.192 -0.173 ----- -0.036 1.718 ----- RESID 51 (S): 2.584 0.253 ----- 1.878 0.693 ----- RESID 52 (V): -2.159 0.173 ----- -0.613 1.180 ----- RESID 53 (S): 1.434 -0.188 ----- 0.911 -1.147 ----- RESID 54 (E): 4.965 -0.141 ----- 1.250 -1.000 ----- RESID 55 (N): 5.218 0.229 ----- 0.645 0.150 ----- RESID 56 (S): 3.079 0.275 ----- 0.222 -0.179 ----- RESID 57 (R): 1.141 0.645 ----- -0.214 -0.799 ----- RESID 58 (V): -7.148 0.276 ----- 0.474 2.882 ----- RESID 59 (S): 0.701 0.388 ----- -1.687 3.077 ----- RESID 60 (H): -4.786 0.334 ----- 0.248 3.406 ----- RESID 61 (Y): 0.794 -0.173 ----- 1.149 1.394 ----- RESID 62 (I): 1.496 -0.071 ----- 0.060 -0.720 ----- RESID 63 (I): -0.123 0.179 ----- -0.520 0.553 ----- RESID 64 (N): -2.369 -0.831 ----- 2.204 -0.021 ----- RESID 65 (S): 0.268 -0.025 ----- -0.424 -0.160 ----- RESID 66 (L): -1.112 0.155 ----- -0.546 0.259 ----- RESID 68 (N): ----- 0.103 ----- -1.250 -1.383 ----- RESID 69 (R): -7.720 -0.420 ----- 0.038 -3.880 ----- RESID 70 (R): 1.028 0.246 ----- 0.844 -0.846 ----- RESID 71 (F): -2.370 0.013 ----- 0.922 3.748 ----- RESID 72 (K): -2.747 0.507 ----- -0.098 3.086 ----- RESID 73 (I): -4.448 0.097 ----- -1.098 2.469 ----- RESID 74 (G): -1.154 ----- ----- 1.983 ----- ----- RESID 75 (D): 4.786 0.596 ----- -2.914 0.816 ----- RESID 76 (Q): 0.220 ----- ----- -2.021 1.757 ----- RESID 77 (E): -1.765 ----- ----- -1.433 2.395 ----- RESID 78 (F): -6.651 -0.037 ----- 0.820 3.204 ----- RESID 79 (D): 1.149 0.002 ----- 1.200 0.770 ----- RESID 80 (H): -3.501 -0.044 ----- -0.854 1.540 ----- RESID 81 (L): -0.656 -0.301 ----- -1.240 -0.521 ----- RESID 82 (P): ----- -0.194 ----- 3.551 0.326 ----- RESID 83 (A): 5.520 -0.259 ----- 1.730 -1.315 ----- RESID 84 (L): 5.298 -1.214 ----- 0.979 1.781 ----- RESID 85 (L): -2.093 -0.405 ----- -0.247 0.290 ----- RESID 86 (E): -1.677 -0.486 ----- 0.721 0.456 ----- RESID 87 (F): -0.887 0.007 ----- 1.118 0.077 ----- RESID 88 (Y): -1.486 0.749 ----- 1.698 -0.962 ----- RESID 89 (K): -2.829 0.457 ----- 0.662 2.118 ----- RESID 90 (I): 0.777 0.104 ----- -0.177 2.516 ----- RESID 91 (H): -2.526 -0.063 ----- -0.664 -3.553 ----- RESID 92 (Y): 3.743 -0.155 ----- 0.089 3.500 ----- RESID 93 (L): 2.114 -0.357 ----- 0.284 -3.571 ----- RESID 94 (D): 2.824 0.114 ----- 1.907 1.097 ----- RESID 95 (T): -10.092 0.486 ----- -3.707 2.675 ----- RESID 96 (T): -0.285 0.355 ----- -0.312 -0.369 ----- RESID 97 (T): 1.335 ----- ----- 0.858 0.056 ----- RESID 98 (L): -5.162 0.147 ----- -0.289 0.927 ----- RESID 99 (I): -0.693 0.372 ----- -0.052 1.677 ----- RESID 100 (E): -0.747 ----- ----- -0.643 -1.539 ----- RESID 101 (P): ----- 1.192 ----- -8.694 -0.431 ----- RESID 102 (A): 2.451 0.285 ----- -0.163 -0.608 ----- RESID 103 (P): ----- 0.175 ----- -0.536 0.446 ----- RESID 104 (R): ----- 0.034 ----- -1.135 ----- ----- RESID 106 (P): ----- ----- ----- -5.248 0.395 ----- RESID 107 (S): 0.820 ----- ----- 6.131 -0.700 ----- RESID 109 (P): ----- ----- ----- -1.071 0.835 ----- RESID 110 (M): -0.444 ----- ----- 0.352 -1.690 ----- RESID 111 (G): -4.596 ----- ----- -1.835 ----- ----- RESID 112 (S): 1.005 ----- ----- -2.783 -0.443 ----- RESID 114 (S): 0.904 ----- ----- -1.627 -0.610 ----- RESID 115 (A): -2.032 ----- ----- 1.719 -0.961 ----- RESID 120 (T): -4.813 ----- ----- -0.419 -0.889 ----- RESID 121 (A): -3.055 ----- ----- 1.320 -1.498 ----- RESID 123 (D): -1.821 ----- ----- 1.356 -1.734 ----- RESID 124 (N): -1.346 ----- ----- -2.277 -0.445 ----- RESID 125 (L): 4.965 ----- ----- -0.853 0.717 ----- RESID 126 (E): 5.416 ----- ----- -3.930 1.784 ----- RESID 127 (Y): 2.560 ----- ----- -1.041 2.373 ----- RESID 128 (V): -10.280 ----- ----- -2.221 -1.391 ----- RESID 129 (R): 0.154 ----- ----- -2.292 -0.400 ----- RESID 130 (T): 0.314 ----- ----- -0.823 -0.979 ----- RESID 131 (L): -0.027 ----- ----- -0.091 0.048 ----- RESID 132 (Y): -4.618 ----- ----- -5.012 2.884 ----- RESID 133 (D): -1.959 ----- ----- -1.232 1.339 ----- RESID 134 (F): -3.568 ----- ----- -2.712 -1.160 ----- RESID 137 (N): 3.804 ----- ----- -9.961 ----- ----- RESID 138 (D): 2.626 ----- ----- -2.932 ----- ----- RESID 139 (A): 1.396 ----- ----- 1.169 -1.663 ----- RESID 140 (E): -0.150 ----- ----- 0.384 -1.781 ----- RESID 141 (D): 3.795 ----- ----- 1.025 -1.128 ----- RESID 142 (L): 4.143 ----- ----- -2.051 -0.708 ----- RESID 144 (F): -7.723 ----- ----- 0.302 -0.336 ----- RESID 145 (K): 1.992 ----- ----- -0.836 -1.147 ----- RESID 146 (K): 4.150 ----- ----- 0.787 -0.526 ----- RESID 148 (E): 1.381 ----- ----- 1.871 -0.304 ----- RESID 149 (I): -2.524 ----- ----- -1.607 -2.142 ----- RESID 150 (L): 2.457 ----- ----- -0.677 -1.713 ----- RESID 152 (I): -3.801 ----- ----- -1.956 -0.432 ----- RESID 154 (E): 0.058 ----- ----- 1.037 0.460 ----- RESID 155 (K): -2.575 ----- ----- 0.343 -0.317 ----- RESID 157 (E): ----- ----- ----- -0.756 1.514 ----- RESID 158 (E): -1.264 ----- ----- 1.712 -0.862 ----- RESID 159 (Q): -6.747 ----- ----- -1.810 -0.640 ----- RESID 160 (W): 0.749 ----- ----- -0.078 -0.297 ----- RESID 161 (W): -2.348 ----- ----- -2.362 1.049 ----- RESID 162 (S): -5.169 ----- ----- -2.054 0.919 ----- RESID 163 (A): 1.992 ----- ----- 0.015 2.979 ----- RESID 164 (R): -0.765 ----- ----- -0.898 1.934 ----- RESID 165 (N): 2.610 ----- ----- -2.041 -0.485 ----- RESID 166 (K): -1.286 ----- ----- -0.199 -1.491 ----- RESID 167 (D): 2.780 ----- ----- -0.839 0.307 ----- RESID 168 (G): -0.453 ----- ----- -0.505 ----- ----- RESID 169 (R): 3.968 ----- ----- -0.197 -1.641 ----- RESID 171 (G): -1.466 ----- ----- 1.708 ----- ----- RESID 172 (M): -1.945 ----- ----- -3.292 -2.736 ----- RESID 173 (I): -4.940 ----- ----- -1.431 0.690 ----- RESID 174 (P): ----- ----- ----- 4.868 -1.967 ----- RESID 175 (V): 3.851 ----- ----- -8.107 ----- ----- RESID 177 (Y): -0.896 ----- ----- -0.349 -1.686 ----- RESID 178 (V): -1.838 ----- ----- -0.778 0.194 ----- RESID 179 (E): -1.821 ----- ----- -0.899 -1.339 ----- RESID 180 (K): 3.696 ----- ----- 3.136 -2.797 ----- RESID 181 (L): 2.207 ----- ----- -2.780 -0.985 ----- RESID 182 (V): 9.205 ----- ----- -1.258 -0.787 ----- RESID 183 (R): 6.632 ----- ----- 0.371 1.409 ----- RESID 185 (S): -6.607 ----- ----- 2.340 6.954 ----- RESID 190 (H): ----- ----- ----- -2.534 3.212 ----- RESID 191 (G): 3.223 ----- ----- 0.324 ----- ----- RESID 192 (N): 2.604 -0.130 ----- 4.252 ----- ----- RESID 193 (R): -0.402 ----- ----- ----- ----- ----- RESID 197 (S): ----- -0.245 ----- -0.086 -1.456 ----- RESID 198 (Y): 0.847 -0.079 ----- -0.224 -2.253 ----- RESID 199 (G): -2.823 ----- ----- 1.171 ----- ----- RESID 200 (I): -0.135 ----- ----- -0.567 -0.322 ----- RESID 201 (P): ----- ----- ----- -8.379 -3.804 ----- RESID 202 (E): -2.682 ----- ----- 2.831 2.990 ----- RESID 203 (P): ----- ----- ----- -0.167 1.020 ----- RESID 204 (A): 1.361 -0.193 ----- -0.989 -0.421 ----- RESID 205 (H): 0.291 ----- ----- ----- ----- ----- RESID 209 (Q): -0.529 ----- ----- 7.453 2.129 ----- RESID 210 (P): ----- 0.105 ----- -1.126 ----- ----- RESID 211 (Q): 4.106 -0.154 ----- 0.659 -2.092 ----- RESID 212 (T): ----- ----- ----- ----- -0.538 ----- RESID 213 (T): -11.932 ----- ----- -2.126 0.123 ----- RESID 214 (T): -1.940 ----- ----- -2.932 0.847 ----- RESID 215 (P): ----- -0.241 ----- 0.175 0.035 ----- RESID 216 (L): 0.018 ----- ----- -5.022 2.358 ----- RESID 217 (P): ----- 0.006 ----- 0.227 0.997 ----- RESID 218 (A): -0.217 -0.141 ----- 0.516 1.192 ----- RESID 219 (V): 0.360 -0.469 ----- 0.913 -0.879 ----- RESID 220 (S): 1.736 -0.453 ----- 1.054 -0.701 ----- RESID 221 (G): 2.134 ----- ----- -0.526 ----- ----- RESID 222 (S): 0.371 0.506 ----- -1.674 1.300 ----- RESID 223 (P): ----- -0.126 ----- 1.054 -0.077 ----- RESID 224 (G): -1.710 ----- ----- -0.010 ----- ----- RESID 225 (A): 0.027 ----- ----- 0.272 1.312 ----- RESID 226 (A): -3.677 0.026 ----- 0.557 -0.310 ----- RESID 227 (I): 4.729 0.575 ----- -2.587 1.804 ----- RESID 228 (T): 0.894 -0.539 ----- -1.929 -0.266 ----- RESID 229 (P): ----- 0.013 ----- -0.401 1.946 ----- RESID 230 (L): 0.801 0.069 ----- -3.197 0.989 ----- RESID 231 (P): ----- -0.064 ----- -0.178 1.507 ----- RESID 232 (S): -5.885 0.181 ----- -1.289 0.231 ----- RESID 233 (T): 2.678 -0.172 ----- 0.700 -1.352 ----- RESID 234 (Q): -2.751 0.225 ----- -1.078 0.043 ----- RESID 235 (N): 3.861 0.284 ----- -0.478 1.252 ----- RESID 236 (G): 0.376 ----- ----- 0.527 ----- ----- RESID 237 (P): ----- 0.156 ----- 0.202 0.394 ----- RESID 238 (V): -3.155 0.347 ----- -1.213 2.192 ----- RESID 239 (F): -2.817 0.667 ----- 0.089 3.562 ----- RESID 240 (A): -6.463 -0.171 ----- 0.119 1.638 ----- RESID 241 (K): -4.645 0.426 ----- -1.515 1.038 ----- RESID 242 (A): -4.522 -0.021 ----- 1.044 -0.551 ----- RESID 243 (I): -1.302 0.094 ----- -1.710 0.470 ----- RESID 244 (Q): 0.081 -0.037 ----- -2.418 1.163 ----- RESID 245 (K): 8.911 -0.516 ----- 0.215 0.139 ----- RESID 246 (R): 0.613 0.034 ----- 1.195 2.458 ----- RESID 247 (V): ----- -0.179 ----- 1.482 ----- ----- RESID 248 (P): ----- -0.589 ----- -0.791 0.782 ----- RESID 249 (C): ----- -0.262 ----- -0.943 3.602 ----- RESID 250 (A): ----- -0.093 ----- 0.476 0.176 ----- RESID 251 (Y): -4.607 0.210 ----- -2.395 -1.180 ----- RESID 252 (D): 3.742 -0.068 ----- -0.189 0.858 ----- RESID 253 (K): 1.931 -0.031 ----- -0.683 -0.830 ----- RESID 254 (T): -0.388 0.126 ----- 0.818 1.479 ----- RESID 255 (A): 0.689 -0.491 ----- 1.438 0.200 ----- RESID 256 (L): -0.567 -0.061 ----- -0.188 1.350 ----- RESID 257 (A): 0.688 0.016 ----- -1.058 0.044 ----- RESID 258 (L): -4.361 0.050 ----- 0.617 1.066 ----- RESID 259 (E): 6.836 0.390 ----- -3.589 1.596 ----- RESID 260 (V): 6.525 -0.788 ----- 2.397 1.361 ----- RESID 261 (G): 8.655 ----- ----- -0.008 ----- ----- RESID 262 (D): 1.144 -0.585 ----- 2.432 -1.379 ----- RESID 263 (I): -2.731 0.313 ----- 0.829 0.087 ----- RESID 264 (V): -1.063 0.321 ----- -1.595 2.663 ----- RESID 265 (K): -1.068 -0.087 ----- -0.054 0.918 ----- RESID 266 (V): 3.092 -0.052 ----- 2.664 -2.939 ----- RESID 267 (T): -3.650 -0.199 ----- -0.082 -1.195 ----- RESID 268 (R): -1.348 -0.425 ----- 2.697 2.281 ----- RESID 269 (M): 1.955 -1.159 ----- -1.101 -0.190 ----- RESID 270 (N): -3.257 -0.253 ----- 0.945 -0.126 ----- RESID 271 (I): 7.259 -0.144 ----- -0.045 0.609 ----- RESID 272 (N): ----- -0.192 ----- 0.693 -1.308 ----- RESID 273 (G): -1.900 ----- ----- 0.054 ----- ----- RESID 274 (Q): -1.602 0.333 ----- -1.095 -0.672 ----- RESID 275 (W): 0.776 0.267 ----- 0.136 1.782 ----- RESID 276 (E): 0.515 -0.408 ----- -0.397 1.437 ----- RESID 277 (G): 1.072 ----- ----- 2.741 ----- ----- RESID 278 (E): -3.462 0.246 ----- -0.885 1.967 ----- RESID 279 (V): -1.898 0.068 ----- 0.532 0.097 ----- RESID 280 (N): 2.235 0.021 ----- -1.129 0.042 ----- RESID 281 (G): -3.563 ----- ----- 0.613 ----- ----- RESID 282 (R): 2.201 -0.056 ----- 0.267 -2.176 ----- RESID 283 (K): -1.086 0.320 ----- -0.621 1.980 ----- RESID 284 (G): ----- ----- ----- 0.983 ----- ----- RESID 285 (L): -1.087 0.147 ----- -0.074 0.654 ----- RESID 286 (F): -0.123 -0.108 ----- 0.828 -1.295 ----- RESID 287 (P): ----- 0.418 ----- -0.645 -0.104 ----- RESID 288 (F): ----- -0.380 ----- -0.389 -2.379 ----- RESID 289 (T): -5.205 -0.603 ----- -0.607 1.149 ----- RESID 290 (H): 1.668 -0.506 ----- 0.702 -1.152 ----- RESID 291 (V): -1.107 0.403 ----- -0.591 0.901 ----- RESID 292 (K): -3.295 0.061 ----- -0.038 0.987 ----- RESID 293 (I): 2.963 0.212 ----- 2.178 2.017 ----- RESID 294 (F): -0.937 -0.058 ----- 0.723 0.872 ----- RESID 295 (D): 1.194 0.241 ----- -0.321 0.486 ----- RESID 296 (P): ----- 0.062 ----- -0.049 -0.163 ----- RESID 297 (Q): -0.027 -0.084 ----- 1.132 2.103 ----- RESID 298 (N): ----- -0.318 ----- -0.010 ----- ----- RESID 299 (P): ----- ----- ----- 0.862 0.283 ----- RESID 300 (D): -1.114 ----- ----- -2.813 -0.285 ----- RESID 301 (E): 0.312 ----- ----- 0.235 1.091 ----- DATA CS_STAT_INFO N RMS: 3.481 ppm Count: 232 Average Difference: 0.245 +/- 3.480 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 182 Average Difference: -0.014 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.953 ppm Count: 268 Average Difference: 0.258 +/- 1.939 ppm DATA CS_STAT_INFO CB RMS: 1.855 ppm Count: 242 Average Difference: -0.354 +/- 1.824 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.521 4.521 4.622 -0.101 RESID 2 (S): CA 58.326 58.326 57.454 0.872 RESID 2 (S): CB 64.062 64.062 64.561 -0.500 RESID 3 (S): HA 4.465 4.465 4.284 0.181 RESID 3 (S): CA 58.374 58.374 59.978 -1.604 RESID 3 (S): CB 63.920 63.920 63.502 0.418 RESID 4 (A): N 124.841 124.841 122.482 2.359 RESID 4 (A): HA 4.547 4.547 4.576 -0.029 RESID 4 (A): CA 52.737 52.737 52.389 0.348 RESID 4 (A): CB 19.741 19.741 18.475 1.266 RESID 5 (R): N 120.288 120.288 123.059 -2.771 RESID 5 (R): HA 4.524 4.524 4.479 0.045 RESID 5 (R): CA 56.082 56.082 54.342 1.740 RESID 5 (R): CB 30.695 30.695 30.378 0.317 RESID 6 (F): N 115.382 115.382 119.096 -3.714 RESID 6 (F): HA 4.786 4.786 4.563 0.223 RESID 6 (F): CA 56.640 56.640 56.048 0.592 RESID 6 (F): CB 39.544 39.544 39.617 -0.073 RESID 7 (D): N 121.822 121.822 121.712 0.110 RESID 7 (D): HA 4.846 4.846 4.652 0.194 RESID 7 (D): CA 52.327 52.327 53.215 -0.888 RESID 7 (D): CB 41.298 41.298 40.375 0.923 RESID 8 (S): HA 3.950 3.950 4.494 -0.544 RESID 8 (S): CA 61.937 61.937 59.318 2.619 RESID 9 (S): N 114.614 114.614 114.937 -0.323 RESID 9 (S): HA 4.529 4.529 4.463 0.066 RESID 9 (S): CA 59.851 59.851 61.043 -1.192 RESID 9 (S): CB 64.246 64.246 62.856 1.390 RESID 10 (D): N 121.795 121.795 124.318 -2.523 RESID 10 (D): HA 4.730 4.730 4.631 0.099 RESID 10 (D): CA 52.432 52.432 54.880 -2.448 RESID 10 (D): CB 39.607 39.607 40.557 -0.950 RESID 11 (R): N 125.283 125.283 124.321 0.962 RESID 11 (R): CA 57.384 57.384 58.129 -0.745 RESID 11 (R): CB 29.555 29.555 29.771 -0.216 RESID 12 (S): N 112.165 112.165 112.792 -0.627 RESID 12 (S): HA 4.695 4.695 4.203 0.492 RESID 12 (S): CA 60.785 60.785 60.225 0.560 RESID 12 (S): CB 62.889 62.889 62.749 0.140 RESID 13 (A): N 122.212 122.212 123.351 -1.139 RESID 13 (A): HA 4.216 4.216 4.285 -0.069 RESID 13 (A): CA 53.562 53.562 53.498 0.064 RESID 13 (A): CB 19.424 19.424 19.680 -0.256 RESID 14 (W): N 107.511 107.511 113.371 -5.860 RESID 14 (W): HA 4.785 4.785 4.597 0.188 RESID 14 (W): CA 55.212 55.212 55.750 -0.538 RESID 14 (W): CB 32.776 32.776 31.128 1.649 RESID 15 (Y): N 122.295 122.295 123.517 -1.222 RESID 15 (Y): HA 5.436 5.436 4.936 0.500 RESID 15 (Y): CA 56.609 56.609 57.757 -1.148 RESID 15 (Y): CB 36.940 36.940 39.828 -2.888 RESID 16 (M): N 125.885 125.885 125.886 -0.001 RESID 16 (M): HA 4.462 4.462 4.488 -0.026 RESID 16 (M): CA 53.449 53.449 53.143 0.306 RESID 16 (M): CB 41.114 41.114 32.561 8.553 RESID 17 (G): N 105.263 105.263 107.794 -2.531 RESID 17 (G): CA 45.803 45.803 45.130 0.673 RESID 18 (P): HA 4.675 4.675 4.387 0.288 RESID 18 (P): CA 63.647 63.647 63.689 -0.042 RESID 18 (P): CB 29.276 29.276 30.890 -1.614 RESID 19 (V): N 125.399 125.399 124.337 1.062 RESID 19 (V): HA 4.011 4.011 4.224 -0.213 RESID 19 (V): CA 62.355 62.355 61.681 0.674 RESID 19 (V): CB 33.468 33.468 34.200 -0.733 RESID 20 (S): N 123.696 123.696 111.708 11.988 RESID 20 (S): HA 4.453 4.453 4.113 0.340 RESID 20 (S): CA 57.631 57.631 57.934 -0.303 RESID 20 (S): CB 65.951 65.951 63.392 2.559 RESID 21 (R): N 122.653 122.653 123.076 -0.423 RESID 21 (R): CA 60.111 60.111 60.178 -0.067 RESID 21 (R): CB 30.334 30.334 30.239 0.095 RESID 22 (Q): N 116.833 116.833 116.870 -0.037 RESID 22 (Q): HA 4.008 4.008 4.016 -0.008 RESID 22 (Q): CA 59.095 59.095 58.976 0.119 RESID 22 (Q): CB 29.249 29.249 28.085 1.164 RESID 23 (E): N 122.053 122.053 119.529 2.524 RESID 23 (E): HA 4.037 4.037 4.202 -0.165 RESID 23 (E): CA 59.081 59.081 58.263 0.818 RESID 23 (E): CB 31.896 31.896 29.975 1.921 RESID 24 (A): N 121.674 121.674 122.089 -0.415 RESID 24 (A): HA 3.762 3.762 4.007 -0.245 RESID 24 (A): CA 55.480 55.480 55.340 0.140 RESID 24 (A): CB 18.163 18.163 18.338 -0.175 RESID 25 (Q): N 116.182 116.182 116.867 -0.685 RESID 25 (Q): HA 3.950 3.950 4.168 -0.218 RESID 25 (Q): CA 59.651 59.651 58.638 1.013 RESID 25 (Q): CB 29.308 29.308 28.393 0.915 RESID 26 (T): N 115.450 115.450 110.661 4.789 RESID 26 (T): HA 3.920 3.920 4.178 -0.258 RESID 26 (T): CA 66.335 66.335 63.541 2.794 RESID 26 (T): CB 68.876 68.876 68.516 0.360 RESID 27 (R): N 119.096 119.096 120.214 -1.118 RESID 27 (R): HA 4.047 4.047 4.289 -0.242 RESID 27 (R): CA 58.528 58.528 58.800 -0.272 RESID 27 (R): CB 30.184 30.184 30.956 -0.771 RESID 28 (L): N 114.483 114.483 117.638 -3.155 RESID 28 (L): HA 4.325 4.325 4.430 -0.105 RESID 28 (L): CA 55.143 55.143 54.147 0.996 RESID 28 (L): CB 44.902 44.902 42.174 2.728 RESID 29 (Q): N 121.312 121.312 120.496 0.816 RESID 29 (Q): HA 3.856 3.856 4.088 -0.232 RESID 29 (Q): CA 57.691 57.691 56.608 1.083 RESID 29 (Q): CB 27.293 27.293 27.514 -0.221 RESID 30 (G): N 116.629 116.629 114.978 1.651 RESID 30 (G): CA 45.491 45.491 44.797 0.694 RESID 31 (Q): N 117.931 117.931 118.641 -0.710 RESID 31 (Q): HA 4.329 4.329 4.507 -0.178 RESID 31 (Q): CA 53.910 53.910 54.076 -0.166 RESID 31 (Q): CB 29.574 29.574 30.049 -0.475 RESID 32 (R): N 124.158 124.158 121.940 2.218 RESID 32 (R): HA 3.940 3.940 3.979 -0.039 RESID 32 (R): CA 56.770 56.770 56.769 0.001 RESID 32 (R): CB 30.074 30.074 30.715 -0.641 RESID 33 (H): N 122.068 122.068 122.525 -0.457 RESID 33 (H): HA 4.627 4.627 4.635 -0.008 RESID 33 (H): CA 55.858 55.858 56.995 -1.137 RESID 33 (H): CB 28.648 28.648 29.476 -0.828 RESID 34 (G): N 109.357 109.357 111.966 -2.609 RESID 34 (G): CA 45.967 45.967 45.017 0.950 RESID 35 (M): N 125.156 125.156 122.872 2.284 RESID 35 (M): HA 5.750 5.750 5.495 0.255 RESID 35 (M): CA 55.762 55.762 57.086 -1.324 RESID 35 (M): CB 32.706 32.706 33.969 -1.263 RESID 36 (F): N 123.311 123.311 116.657 6.654 RESID 36 (F): HA 5.985 5.985 5.703 0.282 RESID 36 (F): CA 55.755 55.755 55.913 -0.158 RESID 36 (F): CB 45.197 45.197 42.535 2.662 RESID 37 (L): N 114.733 114.733 115.970 -1.237 RESID 37 (L): HA 4.489 4.489 5.046 -0.557 RESID 37 (L): CA 55.382 55.382 54.574 0.808 RESID 37 (L): CB 44.791 44.791 45.431 -0.640 RESID 38 (V): N 121.122 121.122 122.494 -1.372 RESID 38 (V): HA 5.504 5.504 4.737 0.767 RESID 38 (V): CA 61.316 61.316 61.824 -0.508 RESID 38 (V): CB 33.302 33.302 33.272 0.030 RESID 39 (R): N 123.982 123.982 125.885 -1.903 RESID 39 (R): HA 5.444 5.444 4.647 0.797 RESID 39 (R): CA 52.558 52.558 53.364 -0.805 RESID 39 (R): CB 34.980 34.980 33.574 1.406 RESID 40 (D): N 122.330 122.330 121.006 1.324 RESID 40 (D): HA 4.785 4.785 5.178 -0.393 RESID 40 (D): CA 55.334 55.334 55.011 0.323 RESID 40 (D): CB 40.650 40.650 42.194 -1.544 RESID 41 (S): N 114.352 114.352 121.265 -6.913 RESID 41 (S): HA 4.506 4.506 4.837 -0.331 RESID 41 (S): CA 57.525 57.525 56.668 0.857 RESID 41 (S): CB 63.706 63.706 64.904 -1.198 RESID 42 (S): N 126.932 126.932 118.681 8.251 RESID 42 (S): HA 4.410 4.410 4.588 -0.178 RESID 42 (S): CA 60.362 60.362 58.922 1.440 RESID 42 (S): CB 63.707 63.707 63.468 0.239 RESID 43 (T): HA 4.097 4.097 4.130 -0.033 RESID 43 (T): CA 64.722 64.722 64.439 0.283 RESID 43 (T): CB 69.439 69.439 69.154 0.285 RESID 44 (C): HA 5.100 5.100 4.779 0.321 RESID 44 (C): CA 51.779 51.779 55.266 -3.486 RESID 44 (C): CB 41.314 41.314 29.983 11.331 RESID 45 (P): HA 4.278 4.278 4.334 -0.056 RESID 45 (P): CA 64.151 64.151 64.246 -0.095 RESID 45 (P): CB 31.596 31.596 30.894 0.702 RESID 46 (G): N 114.458 114.458 113.686 0.772 RESID 46 (G): CA 45.225 45.225 44.585 0.640 RESID 47 (D): N 121.015 121.015 120.541 0.474 RESID 47 (D): HA 5.235 5.235 4.823 0.412 RESID 47 (D): CA 53.591 53.591 54.267 -0.676 RESID 47 (D): CB 41.707 41.707 42.611 -0.904 RESID 48 (Y): N 118.644 118.644 119.979 -1.335 RESID 48 (Y): HA 5.431 5.431 5.429 0.002 RESID 48 (Y): CA 56.891 56.891 56.293 0.598 RESID 48 (Y): CB 43.274 43.274 43.277 -0.003 RESID 49 (V): N 118.255 118.255 119.661 -1.406 RESID 49 (V): HA 4.800 4.800 4.516 0.284 RESID 49 (V): CA 61.439 61.439 62.453 -1.014 RESID 49 (V): CB 35.388 35.388 34.773 0.615 RESID 50 (L): N 129.274 129.274 130.990 -1.716 RESID 50 (L): HA 5.033 5.033 5.121 -0.088 RESID 50 (L): CA 53.352 53.352 53.854 -0.502 RESID 50 (L): CB 44.062 44.062 42.501 1.561 RESID 51 (S): N 126.789 126.789 124.459 2.330 RESID 51 (S): HA 5.731 5.731 5.418 0.313 RESID 51 (S): CA 58.834 58.834 57.218 1.616 RESID 51 (S): CB 64.977 64.977 63.803 1.174 RESID 52 (V): N 121.777 121.777 125.947 -4.170 RESID 52 (V): HA 5.066 5.066 4.547 0.519 RESID 52 (V): CA 59.535 59.535 60.835 -1.300 RESID 52 (V): CB 36.834 36.834 35.906 0.928 RESID 53 (S): N 120.543 120.543 121.623 -1.080 RESID 53 (S): HA 4.811 4.811 5.236 -0.425 RESID 53 (S): CA 57.496 57.496 56.969 0.527 RESID 53 (S): CB 62.623 62.623 63.424 -0.801 RESID 54 (E): N 132.514 132.514 127.972 4.542 RESID 54 (E): HA 4.250 4.250 4.667 -0.417 RESID 54 (E): CA 56.999 56.999 55.334 1.665 RESID 54 (E): CB 32.556 32.556 34.345 -1.789 RESID 55 (N): N 126.517 126.517 119.824 6.693 RESID 55 (N): HA 4.220 4.220 4.142 0.078 RESID 55 (N): CA 54.770 54.770 54.324 0.446 RESID 55 (N): CB 37.314 37.314 38.021 -0.707 RESID 56 (S): N 111.183 111.183 108.804 2.379 RESID 56 (S): HA 4.334 4.334 4.216 0.118 RESID 56 (S): CA 59.966 59.966 59.995 -0.029 RESID 56 (S): CB 62.242 62.242 61.531 0.711 RESID 57 (R): N 121.764 121.764 117.291 4.473 RESID 57 (R): HA 5.167 5.167 4.662 0.505 RESID 57 (R): CA 54.550 54.550 54.134 0.416 RESID 57 (R): CB 31.886 31.886 32.935 -1.050 RESID 58 (V): N 121.800 121.800 123.231 -1.431 RESID 58 (V): HA 4.768 4.768 4.343 0.425 RESID 58 (V): CA 61.818 61.818 61.278 0.540 RESID 58 (V): CB 34.135 34.135 31.039 3.096 RESID 59 (S): N 124.047 124.047 124.105 -0.058 RESID 59 (S): HA 4.462 4.462 4.200 0.262 RESID 59 (S): CA 56.629 56.629 58.097 -1.468 RESID 59 (S): CB 66.218 66.218 63.304 2.914 RESID 60 (H): N 121.224 121.224 125.535 -4.311 RESID 60 (H): HA 4.885 4.885 4.682 0.203 RESID 60 (H): CA 54.900 54.900 55.133 -0.233 RESID 60 (H): CB 32.331 32.331 29.988 2.343 RESID 61 (Y): N 124.554 124.554 123.730 0.824 RESID 61 (Y): HA 4.655 4.655 4.906 -0.251 RESID 61 (Y): CA 57.409 57.409 56.300 1.109 RESID 61 (Y): CB 39.785 39.785 39.100 0.685 RESID 62 (I): N 126.012 126.012 124.991 1.021 RESID 62 (I): HA 4.298 4.298 4.315 -0.017 RESID 62 (I): CA 61.908 61.908 62.711 -0.803 RESID 62 (I): CB 38.321 38.321 38.636 -0.315 RESID 63 (I): N 128.058 128.058 128.955 -0.897 RESID 63 (I): HA 4.788 4.788 4.482 0.306 RESID 63 (I): CA 59.629 59.629 60.174 -0.545 RESID 63 (I): CB 39.747 39.747 39.192 0.555 RESID 64 (N): N 123.459 123.459 126.549 -3.090 RESID 64 (N): HA 4.857 4.857 5.477 -0.620 RESID 64 (N): CA 53.736 53.736 52.241 1.495 RESID 64 (N): CB 41.531 41.531 41.335 0.196 RESID 65 (S): N 121.157 121.157 117.431 3.726 RESID 65 (S): HA 4.548 4.548 4.625 -0.077 RESID 65 (S): CA 58.306 58.306 58.852 -0.546 RESID 65 (S): CB 62.878 62.878 63.094 -0.216 RESID 66 (L): N 127.550 127.550 129.155 -1.605 RESID 66 (L): HA 4.605 4.605 4.679 -0.074 RESID 66 (L): CA 52.888 52.888 52.179 0.709 RESID 66 (L): CB 41.799 41.799 41.867 -0.068 RESID 68 (N): HA 4.386 4.386 4.277 0.109 RESID 68 (N): CA 53.365 53.365 55.784 -2.419 RESID 68 (N): CB 36.778 36.778 37.273 -0.495 RESID 69 (R): N 111.626 111.626 121.204 -9.578 RESID 69 (R): HA 3.876 3.876 4.290 -0.414 RESID 69 (R): CA 57.393 57.393 57.654 -0.261 RESID 69 (R): CB 26.665 26.665 31.274 -4.609 RESID 70 (R): N 115.924 115.924 116.916 -0.992 RESID 70 (R): HA 4.556 4.556 5.224 -0.668 RESID 70 (R): CA 55.509 55.509 54.683 0.826 RESID 70 (R): CB 31.771 31.771 34.326 -2.555 RESID 71 (F): N 116.464 116.464 118.255 -1.791 RESID 71 (F): HA 5.322 5.322 5.291 0.031 RESID 71 (F): CA 57.528 57.528 56.800 0.728 RESID 71 (F): CB 44.115 44.115 42.567 1.548 RESID 72 (K): N 123.628 123.628 126.182 -2.554 RESID 72 (K): HA 5.483 5.483 4.928 0.555 RESID 72 (K): CA 54.855 54.855 55.126 -0.271 RESID 72 (K): CB 37.710 37.710 34.517 3.193 RESID 73 (I): N 125.100 125.100 130.290 -5.190 RESID 73 (I): HA 4.955 4.955 4.372 0.583 RESID 73 (I): CA 58.935 58.935 61.366 -2.431 RESID 73 (I): CB 40.965 40.965 37.230 3.735 RESID 74 (G): N 117.261 117.261 117.807 -0.546 RESID 74 (G): CA 47.401 47.401 47.106 0.295 RESID 75 (D): N 125.377 125.377 121.640 3.737 RESID 75 (D): HA 4.713 4.713 4.796 -0.083 RESID 75 (D): CA 53.815 53.815 54.205 -0.390 RESID 75 (D): CB 41.288 41.288 43.408 -2.120 RESID 76 (Q): N 120.368 120.368 120.661 -0.293 RESID 76 (Q): CA 54.254 54.254 55.947 -1.692 RESID 76 (Q): CB 31.248 31.248 29.575 1.673 RESID 77 (E): N 120.435 120.435 123.419 -2.984 RESID 77 (E): CA 54.203 54.203 55.638 -1.435 RESID 77 (E): CB 33.141 33.141 30.924 2.217 RESID 78 (F): N 118.302 118.302 124.352 -6.050 RESID 78 (F): HA 4.652 4.652 4.758 -0.106 RESID 78 (F): CA 57.160 57.160 56.508 0.652 RESID 78 (F): CB 45.405 45.405 41.746 3.659 RESID 79 (D): N 119.738 119.738 119.112 0.626 RESID 79 (D): HA 4.462 4.462 4.515 -0.053 RESID 79 (D): CA 56.629 56.629 57.288 -0.659 RESID 79 (D): CB 41.697 41.697 41.189 0.508 RESID 80 (H): N 108.093 108.093 110.551 -2.458 RESID 80 (H): HA 5.022 5.022 5.116 -0.094 RESID 80 (H): CA 54.223 54.223 54.857 -0.634 RESID 80 (H): CB 32.205 32.205 31.523 0.682 RESID 81 (L): N 120.710 120.710 120.534 0.176 RESID 81 (L): HA 3.804 3.804 4.116 -0.312 RESID 81 (L): CA 58.709 58.709 59.935 -1.226 RESID 81 (L): CB 39.646 39.646 40.223 -0.577 RESID 82 (P): HA 4.020 4.020 4.014 0.006 RESID 82 (P): CA 67.025 67.025 64.779 2.246 RESID 82 (P): CB 30.962 30.962 30.745 0.217 RESID 83 (A): N 124.281 124.281 119.340 4.941 RESID 83 (A): HA 4.019 4.019 4.117 -0.098 RESID 83 (A): CA 54.985 54.985 53.885 1.100 RESID 83 (A): CB 18.536 18.536 17.959 0.577 RESID 84 (L): N 123.070 123.070 116.622 6.448 RESID 84 (L): HA 1.917 1.917 2.919 -1.002 RESID 84 (L): CA 58.261 58.261 56.875 1.386 RESID 84 (L): CB 42.544 42.544 40.964 1.580 RESID 85 (L): N 117.940 117.940 118.826 -0.886 RESID 85 (L): HA 3.463 3.463 3.866 -0.403 RESID 85 (L): CA 57.522 57.522 57.429 0.093 RESID 85 (L): CB 41.242 41.242 40.955 0.287 RESID 86 (E): N 115.782 115.782 118.015 -2.233 RESID 86 (E): HA 3.540 3.540 3.984 -0.444 RESID 86 (E): CA 58.943 58.943 58.493 0.450 RESID 86 (E): CB 29.561 29.561 29.352 0.209 RESID 87 (F): N 120.966 120.966 118.595 2.371 RESID 87 (F): HA 4.122 4.122 4.315 -0.193 RESID 87 (F): CA 62.090 62.090 59.796 2.294 RESID 87 (F): CB 39.310 39.310 40.040 -0.730 RESID 88 (Y): N 116.579 116.579 118.267 -1.688 RESID 88 (Y): HA 4.933 4.933 4.069 0.864 RESID 88 (Y): CA 61.333 61.333 59.162 2.171 RESID 88 (Y): CB 36.539 36.539 37.251 -0.712 RESID 89 (K): N 117.844 117.844 119.815 -1.971 RESID 89 (K): HA 4.466 4.466 3.967 0.499 RESID 89 (K): CA 59.486 59.486 59.232 0.254 RESID 89 (K): CB 34.523 34.523 32.209 2.314 RESID 90 (I): N 110.972 110.972 114.839 -3.867 RESID 90 (I): HA 4.181 4.181 3.875 0.306 RESID 90 (I): CA 60.516 60.516 61.668 -1.152 RESID 90 (I): CB 39.979 39.979 39.141 0.838 RESID 91 (H): N 118.555 118.555 120.598 -2.043 RESID 91 (H): HA 4.357 4.357 4.174 0.183 RESID 91 (H): CA 55.066 55.066 57.686 -2.620 RESID 91 (H): CB 29.756 29.756 31.108 -1.351 RESID 92 (Y): N 118.135 118.135 114.488 3.647 RESID 92 (Y): HA 4.131 4.131 4.163 -0.032 RESID 92 (Y): CA 58.627 58.627 58.227 0.400 RESID 92 (Y): CB 39.481 39.481 36.097 3.384 RESID 93 (L): N 123.572 123.572 120.169 3.403 RESID 93 (L): HA 4.104 4.104 4.157 -0.053 RESID 93 (L): CA 56.381 56.381 56.109 0.272 RESID 93 (L): CB 38.896 38.896 41.977 -3.080 RESID 94 (D): N 118.194 118.194 114.475 3.719 RESID 94 (D): HA 4.940 4.940 4.607 0.333 RESID 94 (D): CA 56.235 56.235 55.412 0.823 RESID 94 (D): CB 42.078 42.078 43.526 -1.448 RESID 95 (T): N 104.844 104.844 110.338 -5.494 RESID 95 (T): HA 4.318 4.318 4.498 -0.180 RESID 95 (T): CA 60.756 60.756 63.391 -2.635 RESID 95 (T): CB 71.058 71.058 69.790 1.268 RESID 96 (T): N 116.785 116.785 116.975 -0.190 RESID 96 (T): HA 5.129 5.129 4.867 0.262 RESID 96 (T): CA 60.762 60.762 62.148 -1.386 RESID 96 (T): CB 71.425 71.425 70.488 0.937 RESID 97 (T): N 114.324 114.324 111.142 3.182 RESID 97 (T): CA 60.383 60.383 63.285 -2.901 RESID 97 (T): CB 70.415 70.415 68.145 2.270 RESID 98 (L): N 116.669 116.669 121.727 -5.058 RESID 98 (L): HA 4.250 4.250 4.120 0.130 RESID 98 (L): CA 54.914 54.914 55.391 -0.477 RESID 98 (L): CB 41.172 41.172 41.036 0.136 RESID 99 (I): N 122.921 122.921 123.455 -0.534 RESID 99 (I): HA 4.415 4.415 4.548 -0.133 RESID 99 (I): CA 62.183 62.183 61.103 1.080 RESID 99 (I): CB 40.252 40.252 39.350 0.902 RESID 100 (E): N 114.120 114.120 116.821 -2.701 RESID 100 (E): CA 52.910 52.910 53.840 -0.930 RESID 100 (E): CB 31.155 31.155 31.328 -0.173 RESID 101 (P): HA 4.952 4.952 4.007 0.945 RESID 101 (P): CA 53.312 53.312 61.614 -8.302 RESID 101 (P): CB 31.598 31.598 32.467 -0.869 RESID 102 (A): N 125.844 125.844 125.239 0.605 RESID 102 (A): HA 4.516 4.516 4.351 0.165 RESID 102 (A): CA 49.852 49.852 50.245 -0.393 RESID 102 (A): CB 17.829 17.829 18.124 -0.295 RESID 103 (P): HA 4.283 4.283 4.340 -0.057 RESID 103 (P): CA 62.435 62.435 63.380 -0.945 RESID 103 (P): CB 32.145 32.145 32.070 0.075 RESID 104 (R): HA 4.004 4.004 4.143 -0.139 RESID 104 (R): CA 56.660 56.660 56.202 0.458 RESID 106 (P): CA 57.867 57.867 63.347 -5.481 RESID 106 (P): CB 31.942 31.942 32.261 -0.319 RESID 107 (S): N 121.197 121.197 115.331 5.866 RESID 107 (S): CA 61.772 61.772 55.845 5.927 RESID 107 (S): CB 63.234 63.234 64.394 -1.160 RESID 109 (P): CA 62.638 62.638 64.786 -2.148 RESID 109 (P): CB 30.970 30.970 31.867 -0.897 RESID 110 (M): N 120.729 120.729 114.972 5.757 RESID 110 (M): CA 55.310 55.310 55.800 -0.490 RESID 110 (M): CB 32.202 32.202 33.979 -1.777 RESID 111 (G): N 110.164 110.164 107.620 2.544 RESID 111 (G): CA 44.951 44.951 44.877 0.074 RESID 112 (S): N 116.751 116.751 116.165 0.586 RESID 112 (S): CA 55.948 55.948 57.987 -2.039 RESID 112 (S): CB 62.745 62.745 64.052 -1.307 RESID 114 (S): N 119.093 119.093 123.574 -4.481 RESID 114 (S): CA 58.005 58.005 57.592 0.414 RESID 114 (S): CB 63.169 63.169 64.725 -1.556 RESID 115 (A): N 126.823 126.823 122.903 3.920 RESID 115 (A): CA 51.561 51.561 53.578 -2.017 RESID 115 (A): CB 17.714 17.714 16.900 0.814 RESID 120 (T): N 113.858 113.858 117.987 -4.129 RESID 120 (T): CA 61.215 61.215 63.945 -2.730 RESID 120 (T): CB 69.508 69.508 69.186 0.322 RESID 121 (A): N 125.807 125.807 121.693 4.114 RESID 121 (A): CA 52.281 52.281 51.480 0.801 RESID 121 (A): CB 18.623 18.623 20.620 -1.997 RESID 123 (D): N 120.411 120.411 123.079 -2.668 RESID 123 (D): CA 54.167 54.167 53.364 0.804 RESID 123 (D): CB 40.695 40.695 42.128 -1.433 RESID 124 (N): N 118.149 118.149 121.397 -3.248 RESID 124 (N): CA 52.771 52.771 52.584 0.187 RESID 124 (N): CB 38.304 38.304 37.893 0.411 RESID 125 (L): N 121.358 121.358 121.999 -0.641 RESID 125 (L): CA 54.428 54.428 54.903 -0.475 RESID 125 (L): CB 41.350 41.350 40.005 1.345 RESID 126 (E): N 122.408 122.408 122.366 0.042 RESID 126 (E): CA 54.855 54.855 56.451 -1.596 RESID 126 (E): CB 30.472 30.472 31.510 -1.038 RESID 127 (Y): N 122.790 122.790 120.851 1.939 RESID 127 (Y): CA 56.528 56.528 57.743 -1.215 RESID 127 (Y): CB 40.982 40.982 39.625 1.357 RESID 128 (V): N 112.454 112.454 122.671 -10.217 RESID 128 (V): CA 57.940 57.940 60.221 -2.281 RESID 128 (V): CB 34.935 34.935 36.723 -1.788 RESID 129 (R): N 120.378 120.378 120.882 -0.504 RESID 129 (R): CA 52.534 52.534 54.113 -1.579 RESID 129 (R): CB 32.942 32.942 34.541 -1.599 RESID 130 (T): N 116.642 116.642 113.924 2.718 RESID 130 (T): CA 60.618 60.618 60.666 -0.049 RESID 130 (T): CB 69.170 69.170 70.027 -0.857 RESID 131 (L): N 122.909 122.909 124.423 -1.514 RESID 131 (L): CA 55.122 55.122 56.030 -0.908 RESID 131 (L): CB 43.108 43.108 42.546 0.562 RESID 132 (Y): N 112.904 112.904 120.372 -7.468 RESID 132 (Y): CA 54.230 54.230 59.684 -5.454 RESID 132 (Y): CB 42.672 42.672 39.890 2.782 RESID 133 (D): N 118.068 118.068 119.249 -1.181 RESID 133 (D): CA 54.351 54.351 55.397 -1.046 RESID 133 (D): CB 41.241 41.241 39.940 1.301 RESID 134 (F): N 121.035 121.035 125.229 -4.194 RESID 134 (F): CA 52.552 52.552 55.313 -2.761 RESID 134 (F): CB 41.217 41.217 42.793 -1.576 RESID 137 (N): N 119.181 119.181 116.470 2.711 RESID 137 (N): CA 44.670 44.670 53.622 -8.952 RESID 138 (D): N 120.719 120.719 114.971 5.748 RESID 138 (D): CA 52.992 52.992 55.494 -2.502 RESID 139 (A): N 124.259 124.259 119.122 5.137 RESID 139 (A): CA 54.513 54.513 54.533 -0.020 RESID 139 (A): CB 18.045 18.045 17.754 0.291 RESID 140 (E): N 115.408 115.408 114.376 1.032 RESID 140 (E): CA 56.181 56.181 56.161 0.020 RESID 140 (E): CB 28.619 28.619 32.416 -3.797 RESID 141 (D): N 121.886 121.886 121.683 0.203 RESID 141 (D): CA 54.736 54.736 53.983 0.752 RESID 141 (D): CB 41.305 41.305 43.786 -2.481 RESID 142 (L): N 127.676 127.676 124.479 3.197 RESID 142 (L): CA 50.955 50.955 53.018 -2.063 RESID 142 (L): CB 42.343 42.343 43.574 -1.231 RESID 144 (F): N 114.466 114.466 121.289 -6.823 RESID 144 (F): CA 55.543 55.543 55.056 0.487 RESID 144 (F): CB 40.581 40.581 40.992 -0.411 RESID 145 (K): N 121.343 121.343 119.850 1.493 RESID 145 (K): CA 53.043 53.043 53.580 -0.536 RESID 145 (K): CB 33.804 33.804 34.684 -0.880 RESID 146 (K): N 123.398 123.398 119.860 3.538 RESID 146 (K): CA 57.883 57.883 57.926 -0.043 RESID 146 (K): CB 32.008 32.008 32.258 -0.249 RESID 148 (E): N 121.385 121.385 120.736 0.649 RESID 148 (E): CA 56.867 56.867 54.402 2.465 RESID 148 (E): CB 31.649 31.649 31.640 0.009 RESID 149 (I): N 120.191 120.191 121.933 -1.742 RESID 149 (I): CA 58.621 58.621 59.214 -0.593 RESID 149 (I): CB 36.952 36.952 38.078 -1.126 RESID 150 (L): N 126.835 126.835 123.865 2.970 RESID 150 (L): CA 51.967 51.967 52.786 -0.819 RESID 150 (L): CB 44.182 44.182 45.559 -1.377 RESID 152 (I): N 125.048 125.048 128.079 -3.031 RESID 152 (I): CA 58.331 58.331 60.209 -1.878 RESID 152 (I): CB 34.093 34.093 34.922 -0.829 RESID 154 (E): N 117.382 117.382 117.341 0.041 RESID 154 (E): CA 55.289 55.289 55.219 0.070 RESID 154 (E): CB 32.842 32.842 33.668 -0.826 RESID 155 (K): N 121.274 121.274 123.490 -2.216 RESID 155 (K): CA 53.022 53.022 52.954 0.068 RESID 155 (K): CB 32.663 32.663 33.164 -0.501 RESID 157 (E): CA 53.785 53.785 54.532 -0.747 RESID 157 (E): CB 32.685 32.685 32.044 0.641 RESID 158 (E): N 117.530 117.530 118.931 -1.401 RESID 158 (E): CA 59.044 59.044 58.306 0.738 RESID 158 (E): CB 29.706 29.706 30.088 -0.382 RESID 159 (Q): N 110.990 110.990 117.602 -6.612 RESID 159 (Q): CA 54.942 54.942 56.138 -1.196 RESID 159 (Q): CB 28.572 28.572 29.312 -0.740 RESID 160 (W): N 120.001 120.001 119.569 0.432 RESID 160 (W): CA 56.175 56.175 56.278 -0.103 RESID 160 (W): CB 31.796 31.796 32.422 -0.626 RESID 161 (W): N 120.704 120.704 122.756 -2.052 RESID 161 (W): CA 51.889 51.889 54.499 -2.610 RESID 161 (W): CB 32.772 32.772 32.652 0.120 RESID 162 (S): N 115.780 115.780 119.160 -3.380 RESID 162 (S): CA 57.011 57.011 57.616 -0.605 RESID 162 (S): CB 63.948 63.948 63.143 0.805 RESID 163 (A): N 130.675 130.675 129.215 1.460 RESID 163 (A): CA 50.029 50.029 50.096 -0.067 RESID 163 (A): CB 25.500 25.500 22.843 2.657 RESID 164 (R): N 117.594 117.594 120.435 -2.841 RESID 164 (R): CA 52.975 52.975 53.962 -0.988 RESID 164 (R): CB 34.260 34.260 31.702 2.558 RESID 165 (N): N 123.886 123.886 121.382 2.504 RESID 165 (N): CA 50.332 50.332 52.460 -2.128 RESID 165 (N): CB 39.487 39.487 40.152 -0.665 RESID 166 (K): N 118.469 118.469 118.489 -0.020 RESID 166 (K): CA 58.430 58.430 58.082 0.348 RESID 166 (K): CB 30.918 30.918 32.462 -1.544 RESID 167 (D): N 118.177 118.177 117.275 0.902 RESID 167 (D): CA 54.212 54.212 54.913 -0.701 RESID 167 (D): CB 41.178 41.178 41.535 -0.356 RESID 168 (G): N 107.922 107.922 106.544 1.378 RESID 168 (G): CA 44.783 44.783 44.869 -0.086 RESID 169 (R): N 124.284 124.284 119.149 5.135 RESID 169 (R): CA 56.106 56.106 54.460 1.646 RESID 169 (R): CB 29.648 29.648 32.690 -3.042 RESID 171 (G): N 112.491 112.491 111.495 0.996 RESID 171 (G): CA 45.361 45.361 44.970 0.391 RESID 172 (M): N 117.288 117.288 120.388 -3.100 RESID 172 (M): CA 53.536 53.536 54.948 -1.412 RESID 172 (M): CB 30.838 30.838 33.316 -2.478 RESID 173 (I): N 113.348 113.348 119.557 -6.209 RESID 173 (I): CA 56.284 56.284 57.873 -1.589 RESID 173 (I): CB 40.870 40.870 40.855 0.015 RESID 174 (P): CA 66.290 66.290 61.118 5.172 RESID 174 (P): CB 28.993 28.993 31.011 -2.018 RESID 175 (V): N 127.997 127.997 123.105 4.892 RESID 175 (V): CA 59.356 59.356 67.538 -8.182 RESID 177 (Y): N 115.832 115.832 116.639 -0.807 RESID 177 (Y): CA 56.756 56.756 56.848 -0.092 RESID 177 (Y): CB 37.507 37.507 39.472 -1.965 RESID 178 (V): N 111.416 111.416 113.385 -1.969 RESID 178 (V): CA 58.307 58.307 58.872 -0.565 RESID 178 (V): CB 34.602 34.602 35.243 -0.641 RESID 179 (E): N 118.608 118.608 119.672 -1.064 RESID 179 (E): CA 53.114 53.114 53.816 -0.703 RESID 179 (E): CB 32.712 32.712 34.309 -1.597 RESID 180 (K): N 124.230 124.230 120.967 3.263 RESID 180 (K): CA 57.318 57.318 54.460 2.858 RESID 180 (K): CB 31.675 31.675 33.935 -2.260 RESID 181 (L): N 125.291 125.291 123.073 2.218 RESID 181 (L): CA 54.470 54.470 57.203 -2.733 RESID 181 (L): CB 41.625 41.625 42.728 -1.103 RESID 182 (V): N 123.378 123.378 111.781 11.597 RESID 182 (V): CA 61.613 61.613 61.345 0.268 RESID 182 (V): CB 32.085 32.085 33.271 -1.186 RESID 183 (R): N 125.862 125.862 127.660 -1.798 RESID 183 (R): CA 57.801 57.801 55.792 2.009 RESID 183 (R): CB 30.091 30.091 29.960 0.131 RESID 185 (S): N 116.511 116.511 118.139 -1.628 RESID 185 (S): CA 58.428 58.428 56.402 2.026 RESID 185 (S): CB 69.737 69.737 62.802 6.935 RESID 190 (H): CA 54.229 54.229 56.804 -2.575 RESID 190 (H): CB 35.112 35.112 30.642 4.470 RESID 191 (G): N 109.535 109.535 108.088 1.447 RESID 191 (G): CA 45.227 45.227 45.166 0.061 RESID 192 (N): N 118.891 118.891 117.474 1.417 RESID 192 (N): HA 4.312 4.312 5.155 -0.843 RESID 192 (N): CA 57.787 57.787 52.401 5.386 RESID 193 (R): N 120.781 120.781 120.883 -0.102 RESID 197 (S): HA 4.382 4.382 4.473 -0.091 RESID 197 (S): CA 58.661 58.661 57.101 1.560 RESID 197 (S): CB 62.966 62.966 64.010 -1.044 RESID 198 (Y): N 121.459 121.459 121.927 -0.468 RESID 198 (Y): HA 4.544 4.544 4.496 0.048 RESID 198 (Y): CA 58.061 58.061 57.988 0.073 RESID 198 (Y): CB 38.732 38.732 37.914 0.818 RESID 199 (G): N 110.072 110.072 115.052 -4.980 RESID 199 (G): CA 45.218 45.218 45.301 -0.083 RESID 200 (I): N 121.539 121.539 120.586 0.953 RESID 200 (I): CA 58.102 58.102 57.424 0.678 RESID 200 (I): CB 37.760 37.760 39.810 -2.050 RESID 201 (P): CA 53.893 53.893 64.462 -10.569 RESID 201 (P): CB 29.042 29.042 31.986 -2.944 RESID 202 (E): N 122.461 122.461 118.616 3.845 RESID 202 (E): CA 62.490 62.490 53.004 9.486 RESID 202 (E): CB 31.170 31.170 30.414 0.756 RESID 203 (P): CA 62.803 62.803 62.558 0.245 RESID 203 (P): CB 31.220 31.220 30.356 0.864 RESID 204 (A): N 123.314 123.314 125.668 -2.354 RESID 204 (A): HA 4.182 4.182 4.082 0.100 RESID 204 (A): CA 52.675 52.675 52.732 -0.057 RESID 204 (A): CB 19.451 19.451 19.425 0.026 RESID 205 (H): N 117.874 117.874 115.982 1.892 RESID 209 (Q): N 119.785 119.785 119.784 0.001 RESID 209 (Q): CA 61.474 61.474 54.103 7.371 RESID 209 (Q): CB 32.039 32.039 30.131 1.908 RESID 210 (P): HA 4.338 4.338 4.262 0.076 RESID 210 (P): CA 63.538 63.538 65.469 -1.931 RESID 211 (Q): N 119.284 119.284 111.463 7.821 RESID 211 (Q): HA 4.377 4.377 4.495 -0.118 RESID 211 (Q): CA 55.859 55.859 55.464 0.395 RESID 211 (Q): CB 29.577 29.577 29.950 -0.373 RESID 212 (T): CB 69.890 69.890 71.487 -1.597 RESID 213 (T): N 108.487 108.487 113.336 -4.849 RESID 213 (T): CA 61.236 61.236 64.697 -3.461 RESID 213 (T): CB 69.091 69.091 68.874 0.217 RESID 214 (T): N 119.432 119.432 113.608 5.824 RESID 214 (T): CA 59.425 59.425 62.176 -2.751 RESID 214 (T): CB 69.251 69.251 69.069 0.182 RESID 215 (P): HA 4.361 4.361 4.786 -0.425 RESID 215 (P): CA 63.320 63.320 62.200 1.120 RESID 215 (P): CB 31.918 31.918 32.410 -0.492 RESID 216 (L): N 121.605 121.605 118.852 2.753 RESID 216 (L): CA 52.203 52.203 56.305 -4.102 RESID 216 (L): CB 42.451 42.451 40.057 2.394 RESID 217 (P): HA 4.398 4.398 4.521 -0.123 RESID 217 (P): CA 62.984 62.984 61.787 1.197 RESID 217 (P): CB 31.968 31.968 32.322 -0.354 RESID 218 (A): N 124.044 124.044 123.705 0.339 RESID 218 (A): HA 4.309 4.309 4.324 -0.015 RESID 218 (A): CA 52.379 52.379 51.956 0.423 RESID 218 (A): CB 19.245 19.245 19.674 -0.428 RESID 219 (V): N 118.897 118.897 116.896 2.001 RESID 219 (V): HA 4.142 4.142 3.749 0.393 RESID 219 (V): CA 62.102 62.102 63.567 -1.465 RESID 219 (V): CB 32.923 32.923 30.585 2.338 RESID 220 (S): N 119.045 119.045 115.518 3.527 RESID 220 (S): HA 4.435 4.435 4.559 -0.124 RESID 220 (S): CA 58.436 58.436 58.550 -0.114 RESID 220 (S): CB 63.938 63.938 63.605 0.333 RESID 221 (G): N 110.998 110.998 108.935 2.063 RESID 221 (G): CA 45.286 45.286 44.817 0.469 RESID 222 (S): N 115.516 115.516 119.156 -3.640 RESID 222 (S): HA 4.763 4.763 4.753 0.010 RESID 222 (S): CA 56.407 56.407 58.155 -1.748 RESID 222 (S): CB 64.090 64.090 62.901 1.189 RESID 223 (P): HA 4.417 4.417 4.245 0.172 RESID 223 (P): CA 63.805 63.805 64.357 -0.552 RESID 223 (P): CB 32.081 32.081 31.113 0.968 RESID 224 (G): N 109.177 109.177 115.485 -6.308 RESID 224 (G): CA 45.182 45.182 45.275 -0.093 RESID 225 (A): N 123.624 123.624 126.242 -2.618 RESID 225 (A): CA 51.878 51.878 53.145 -1.267 RESID 225 (A): CB 19.169 19.169 19.719 -0.550 RESID 226 (A): N 123.209 123.209 121.209 2.000 RESID 226 (A): HA 4.350 4.350 4.698 -0.348 RESID 226 (A): CA 52.535 52.535 50.849 1.686 RESID 226 (A): CB 19.171 19.171 19.364 -0.193 RESID 227 (I): N 120.082 120.082 126.429 -6.347 RESID 227 (I): HA 4.177 4.177 3.854 0.323 RESID 227 (I): CA 61.018 61.018 62.440 -1.422 RESID 227 (I): CB 38.872 38.872 38.156 0.716 RESID 228 (T): N 117.201 117.201 115.894 1.307 RESID 228 (T): HA 4.187 4.187 4.269 -0.082 RESID 228 (T): CA 57.639 57.639 62.012 -4.373 RESID 228 (T): CB 69.945 69.945 68.307 1.638 RESID 229 (P): HA 4.409 4.409 4.284 0.125 RESID 229 (P): CA 62.815 62.815 63.468 -0.652 RESID 229 (P): CB 32.179 32.179 32.288 -0.109 RESID 230 (L): N 123.595 123.595 114.356 9.239 RESID 230 (L): HA 4.595 4.595 4.104 0.491 RESID 230 (L): CA 53.030 53.030 54.075 -1.045 RESID 230 (L): CB 41.725 41.725 39.945 1.780 RESID 231 (P): HA 4.424 4.424 4.408 0.016 RESID 231 (P): CA 63.144 63.144 63.730 -0.586 RESID 231 (P): CB 32.082 32.082 32.181 -0.099 RESID 232 (S): N 115.140 115.140 116.853 -1.713 RESID 232 (S): HA 4.492 4.492 4.662 -0.170 RESID 232 (S): CA 58.152 58.152 57.910 0.242 RESID 232 (S): CB 64.017 64.017 63.726 0.291 RESID 233 (T): N 115.138 115.138 117.246 -2.108 RESID 233 (T): HA 4.403 4.403 4.315 0.088 RESID 233 (T): CA 61.889 61.889 61.795 0.094 RESID 233 (T): CB 69.451 69.451 68.714 0.737 RESID 234 (Q): N 122.022 122.022 127.278 -5.256 RESID 234 (Q): HA 4.295 4.295 4.497 -0.202 RESID 234 (Q): CA 56.382 56.382 54.944 1.438 RESID 234 (Q): CB 29.506 29.506 27.627 1.879 RESID 235 (N): N 119.590 119.590 120.589 -0.999 RESID 235 (N): HA 4.775 4.775 4.857 -0.082 RESID 235 (N): CA 53.191 53.191 53.014 0.177 RESID 235 (N): CB 39.307 39.307 40.268 -0.961 RESID 236 (G): N 109.407 109.407 106.805 2.602 RESID 236 (G): CA 44.727 44.727 44.659 0.068 RESID 237 (P): HA 4.398 4.398 4.348 0.050 RESID 237 (P): CA 62.860 62.860 62.288 0.572 RESID 237 (P): CB 32.417 32.417 31.253 1.164 RESID 238 (V): N 120.579 120.579 122.137 -1.558 RESID 238 (V): HA 4.195 4.195 4.065 0.130 RESID 238 (V): CA 61.173 61.173 61.754 -0.581 RESID 238 (V): CB 34.301 34.301 33.185 1.115 RESID 239 (F): N 123.541 123.541 124.549 -1.008 RESID 239 (F): HA 5.488 5.488 5.334 0.154 RESID 239 (F): CA 57.022 57.022 56.323 0.699 RESID 239 (F): CB 42.509 42.509 41.242 1.267 RESID 240 (A): N 120.910 120.910 126.502 -5.592 RESID 240 (A): HA 5.246 5.246 5.549 -0.303 RESID 240 (A): CA 50.223 50.223 50.455 -0.232 RESID 240 (A): CB 23.672 23.672 22.429 1.243 RESID 241 (K): N 121.243 121.243 125.430 -4.187 RESID 241 (K): HA 5.381 5.381 5.073 0.308 RESID 241 (K): CA 53.648 53.648 54.843 -1.195 RESID 241 (K): CB 35.387 35.387 34.237 1.150 RESID 242 (A): N 126.865 126.865 130.516 -3.651 RESID 242 (A): HA 4.777 4.777 4.717 0.060 RESID 242 (A): CA 52.722 52.722 51.439 1.283 RESID 242 (A): CB 19.246 19.246 18.887 0.359 RESID 243 (I): N 118.787 118.787 118.581 0.206 RESID 243 (I): HA 4.454 4.454 4.005 0.449 RESID 243 (I): CA 60.613 60.613 62.364 -1.751 RESID 243 (I): CB 39.232 39.232 37.924 1.308 RESID 244 (Q): N 121.635 121.635 118.754 2.881 RESID 244 (Q): HA 4.283 4.283 4.584 -0.301 RESID 244 (Q): CA 54.750 54.750 53.724 1.026 RESID 244 (Q): CB 32.262 32.262 32.431 -0.169 RESID 245 (K): N 124.348 124.348 118.951 5.397 RESID 245 (K): HA 3.962 3.962 5.530 -1.568 RESID 245 (K): CA 56.413 56.413 54.813 1.600 RESID 245 (K): CB 33.822 33.822 35.675 -1.853 RESID 246 (R): N 127.188 127.188 120.391 6.797 RESID 246 (R): HA 4.662 4.662 4.663 -0.001 RESID 246 (R): CA 56.006 56.006 55.794 0.212 RESID 246 (R): CB 32.987 32.987 32.106 0.881 RESID 247 (V): HA 4.518 4.518 4.592 -0.074 RESID 247 (V): CA 59.559 59.559 58.732 0.827 RESID 248 (P): HA 4.329 4.329 4.802 -0.473 RESID 248 (P): CA 62.064 62.064 61.206 0.858 RESID 248 (P): CB 33.002 33.002 33.082 -0.080 RESID 249 (C): HA 4.260 4.260 4.489 -0.229 RESID 249 (C): CA 55.886 55.886 58.490 -2.604 RESID 249 (C): CB 34.146 34.146 29.839 4.307 RESID 250 (A): HA 3.927 3.927 3.999 -0.072 RESID 250 (A): CA 54.881 54.881 54.879 0.002 RESID 250 (A): CB 18.442 18.442 18.915 -0.473 RESID 251 (Y): N 110.680 110.680 115.536 -4.856 RESID 251 (Y): HA 4.490 4.490 4.568 -0.078 RESID 251 (Y): CA 56.770 56.770 55.454 1.316 RESID 251 (Y): CB 37.208 37.208 36.305 0.903 RESID 252 (D): N 121.861 121.861 117.792 4.069 RESID 252 (D): HA 4.760 4.760 4.410 0.350 RESID 252 (D): CA 52.807 52.807 54.939 -2.132 RESID 252 (D): CB 40.449 40.449 40.379 0.070 RESID 253 (K): N 123.166 123.166 118.626 4.540 RESID 253 (K): HA 4.265 4.265 4.625 -0.359 RESID 253 (K): CA 57.598 57.598 54.253 3.345 RESID 253 (K): CB 32.102 32.102 31.967 0.135 RESID 254 (T): N 108.359 108.359 114.555 -6.196 RESID 254 (T): HA 4.514 4.514 4.003 0.511 RESID 254 (T): CA 61.588 61.588 63.884 -2.296 RESID 254 (T): CB 69.820 69.820 68.360 1.460 RESID 255 (A): N 124.773 124.773 124.179 0.594 RESID 255 (A): HA 4.511 4.511 4.286 0.225 RESID 255 (A): CA 51.921 51.921 52.985 -1.064 RESID 255 (A): CB 20.296 20.296 18.478 1.818 RESID 256 (L): N 124.291 124.291 126.559 -2.268 RESID 256 (L): HA 4.328 4.328 4.351 -0.023 RESID 256 (L): CA 54.102 54.102 54.201 -0.099 RESID 256 (L): CB 44.665 44.665 43.477 1.188 RESID 257 (A): N 129.605 129.605 129.882 -0.277 RESID 257 (A): HA 4.446 4.446 4.420 0.026 RESID 257 (A): CA 51.731 51.731 52.667 -0.936 RESID 257 (A): CB 19.140 19.140 18.977 0.163 RESID 258 (L): N 119.314 119.314 125.912 -6.598 RESID 258 (L): HA 4.783 4.783 4.704 0.079 RESID 258 (L): CA 53.748 53.748 54.023 -0.275 RESID 258 (L): CB 46.415 46.415 45.770 0.645 RESID 259 (E): N 123.840 123.840 122.523 1.317 RESID 259 (E): HA 4.437 4.437 4.609 -0.172 RESID 259 (E): CA 53.556 53.556 54.514 -0.958 RESID 259 (E): CB 31.199 31.199 31.334 -0.135 RESID 260 (V): N 122.142 122.142 116.629 5.513 RESID 260 (V): HA 2.925 2.925 4.545 -1.620 RESID 260 (V): CA 65.971 65.971 61.577 4.394 RESID 260 (V): CB 30.788 30.788 31.296 -0.508 RESID 261 (G): N 116.007 116.007 115.980 0.027 RESID 261 (G): CA 44.670 44.670 45.080 -0.410 RESID 262 (D): N 121.962 121.962 119.629 2.333 RESID 262 (D): HA 4.410 4.410 4.802 -0.392 RESID 262 (D): CA 55.989 55.989 53.229 2.760 RESID 262 (D): CB 41.819 41.819 42.414 -0.595 RESID 263 (I): N 121.474 121.474 122.710 -1.236 RESID 263 (I): HA 4.691 4.691 4.325 0.366 RESID 263 (I): CA 60.106 60.106 60.105 0.001 RESID 263 (I): CB 36.987 36.987 37.601 -0.614 RESID 264 (V): N 128.739 128.739 129.818 -1.079 RESID 264 (V): HA 4.338 4.338 4.146 0.192 RESID 264 (V): CA 60.119 60.119 61.548 -1.429 RESID 264 (V): CB 34.541 34.541 31.517 3.024 RESID 265 (K): N 128.128 128.128 128.317 -0.189 RESID 265 (K): HA 4.343 4.343 4.835 -0.492 RESID 265 (K): CA 55.549 55.549 54.846 0.703 RESID 265 (K): CB 33.148 33.148 32.729 0.419 RESID 266 (V): N 129.602 129.602 125.139 4.463 RESID 266 (V): HA 4.316 4.316 4.265 0.051 RESID 266 (V): CA 63.648 63.648 61.862 1.786 RESID 266 (V): CB 31.499 31.499 34.614 -3.115 RESID 267 (T): N 120.014 120.014 123.998 -3.984 RESID 267 (T): HA 4.297 4.297 4.461 -0.164 RESID 267 (T): CA 62.574 62.574 64.859 -2.285 RESID 267 (T): CB 68.707 68.707 69.719 -1.012 RESID 268 (R): N 120.869 120.869 120.662 0.207 RESID 268 (R): HA 4.257 4.257 4.732 -0.475 RESID 268 (R): CA 57.117 57.117 54.537 2.580 RESID 268 (R): CB 33.829 33.829 32.033 1.796 RESID 269 (M): N 125.443 125.443 124.298 1.145 RESID 269 (M): HA 3.196 3.196 4.290 -1.094 RESID 269 (M): CA 53.970 53.970 55.055 -1.085 RESID 269 (M): CB 32.676 32.676 32.600 0.076 RESID 270 (N): N 119.118 119.118 119.519 -0.401 RESID 270 (N): HA 4.634 4.634 4.966 -0.332 RESID 270 (N): CA 53.644 53.644 52.289 1.355 RESID 270 (N): CB 39.845 39.845 41.196 -1.351 RESID 271 (I): N 122.517 122.517 121.928 0.589 RESID 271 (I): HA 4.108 4.108 3.808 0.300 RESID 271 (I): CA 62.604 62.604 61.813 0.791 RESID 271 (I): CB 38.198 38.198 36.099 2.099 RESID 272 (N): HA 4.527 4.527 4.280 0.247 RESID 272 (N): CA 53.225 53.225 54.935 -1.710 RESID 272 (N): CB 37.565 37.565 37.459 0.106 RESID 273 (G): N 107.075 107.075 106.191 0.884 RESID 273 (G): CA 45.635 45.635 44.900 0.735 RESID 274 (Q): N 120.689 120.689 121.289 -0.600 RESID 274 (Q): HA 4.551 4.551 4.289 0.262 RESID 274 (Q): CA 54.556 54.556 54.606 -0.050 RESID 274 (Q): CB 28.572 28.572 27.182 1.390 RESID 275 (W): N 125.527 125.527 122.727 2.800 RESID 275 (W): HA 4.853 4.853 4.632 0.221 RESID 275 (W): CA 54.454 54.454 54.154 0.300 RESID 275 (W): CB 32.069 32.069 30.366 1.703 RESID 276 (E): N 119.052 119.052 121.063 -2.011 RESID 276 (E): HA 5.190 5.190 5.655 -0.465 RESID 276 (E): CA 54.288 54.288 54.763 -0.475 RESID 276 (E): CB 33.643 33.643 32.821 0.822 RESID 277 (G): N 111.446 111.446 112.722 -1.276 RESID 277 (G): CA 46.723 46.723 43.703 3.020 RESID 278 (E): N 117.774 117.774 120.543 -2.769 RESID 278 (E): HA 5.761 5.761 5.094 0.667 RESID 278 (E): CA 54.131 54.131 55.166 -1.036 RESID 278 (E): CB 34.534 34.534 31.680 2.854 RESID 279 (V): N 123.844 123.844 125.041 -1.197 RESID 279 (V): HA 4.457 4.457 4.258 0.199 RESID 279 (V): CA 61.400 61.400 62.604 -1.204 RESID 279 (V): CB 34.674 34.674 33.317 1.357 RESID 280 (N): N 126.059 126.059 119.245 6.814 RESID 280 (N): HA 4.426 4.426 4.629 -0.203 RESID 280 (N): CA 54.415 54.415 52.920 1.495 RESID 280 (N): CB 37.888 37.888 36.314 1.574 RESID 281 (G): N 104.651 104.651 107.460 -2.809 RESID 281 (G): CA 45.638 45.638 45.881 -0.243 RESID 282 (R): N 122.578 122.578 117.137 5.441 RESID 282 (R): HA 4.587 4.587 4.601 -0.014 RESID 282 (R): CA 55.271 55.271 54.325 0.946 RESID 282 (R): CB 31.757 31.757 32.286 -0.529 RESID 283 (K): N 121.650 121.650 121.924 -0.274 RESID 283 (K): HA 5.564 5.564 5.471 0.093 RESID 283 (K): CA 54.693 54.693 55.074 -0.381 RESID 283 (K): CB 36.040 36.040 34.311 1.729 RESID 284 (G): CA 46.011 46.011 45.075 0.937 RESID 285 (L): N 119.679 119.679 121.186 -1.507 RESID 285 (L): HA 5.718 5.718 5.684 0.034 RESID 285 (L): CA 53.656 53.656 53.831 -0.176 RESID 285 (L): CB 44.813 44.813 43.965 0.848 RESID 286 (F): N 118.836 118.836 119.418 -0.582 RESID 286 (F): HA 4.991 4.991 5.053 -0.062 RESID 286 (F): CA 55.362 55.362 54.718 0.644 RESID 286 (F): CB 38.787 38.787 40.164 -1.377 RESID 287 (P): HA 4.757 4.757 4.766 -0.009 RESID 287 (P): CA 61.416 61.416 61.599 -0.183 RESID 287 (P): CB 31.718 31.718 32.048 -0.330 RESID 288 (F): HA 3.384 3.384 4.131 -0.747 RESID 288 (F): CA 59.474 59.474 60.026 -0.552 RESID 288 (F): CB 34.987 34.987 37.774 -2.787 RESID 289 (T): N 107.955 107.955 111.424 -3.469 RESID 289 (T): HA 3.589 3.589 3.810 -0.221 RESID 289 (T): CA 62.243 62.243 64.733 -2.490 RESID 289 (T): CB 69.485 69.485 68.158 1.327 RESID 290 (H): N 119.228 119.228 120.115 -0.887 RESID 290 (H): HA 4.196 4.196 4.527 -0.331 RESID 290 (H): CA 57.635 57.635 58.029 -0.394 RESID 290 (H): CB 30.329 30.329 30.983 -0.654 RESID 291 (V): N 110.180 110.180 108.496 1.684 RESID 291 (V): HA 5.432 5.432 4.942 0.490 RESID 291 (V): CA 58.301 58.301 58.835 -0.534 RESID 291 (V): CB 36.124 36.124 35.936 0.188 RESID 292 (K): N 119.426 119.426 120.409 -0.983 RESID 292 (K): HA 4.857 4.857 4.758 0.099 RESID 292 (K): CA 54.647 54.647 54.645 0.002 RESID 292 (K): CB 36.066 36.066 35.708 0.358 RESID 293 (I): N 128.690 128.690 124.834 3.856 RESID 293 (I): HA 4.509 4.509 4.438 0.071 RESID 293 (I): CA 62.563 62.563 61.956 0.607 RESID 293 (I): CB 38.076 38.076 36.132 1.944 RESID 294 (F): N 126.639 126.639 127.641 -1.002 RESID 294 (F): HA 4.898 4.898 4.964 -0.066 RESID 294 (F): CA 56.335 56.335 56.310 0.025 RESID 294 (F): CB 41.872 41.872 40.804 1.068 RESID 295 (D): N 122.972 122.972 118.910 4.062 RESID 295 (D): HA 4.980 4.980 4.566 0.414 RESID 295 (D): CA 51.109 51.109 54.785 -3.676 RESID 295 (D): CB 42.157 42.157 40.551 1.605 RESID 296 (P): HA 4.415 4.415 4.297 0.118 RESID 296 (P): CA 63.547 63.547 64.214 -0.667 RESID 296 (P): CB 32.118 32.118 30.529 1.589 RESID 297 (Q): N 120.700 120.700 117.481 3.219 RESID 297 (Q): HA 4.274 4.274 4.274 -0.000 RESID 297 (Q): CA 56.427 56.427 57.194 -0.767 RESID 297 (Q): CB 29.292 29.292 29.069 0.223 RESID 298 (N): HA 4.987 4.987 4.482 0.505 RESID 298 (N): CA 50.948 50.948 56.431 -5.483 RESID 299 (P): CA 63.406 63.406 62.885 0.521 RESID 299 (P): CB 31.421 31.421 30.817 0.604 RESID 300 (D): N 119.529 119.529 120.801 -1.272 RESID 300 (D): CA 54.178 54.178 55.802 -1.624 RESID 300 (D): CB 40.661 40.661 40.871 -0.210 RESID 301 (E): N 120.443 120.443 118.114 2.329 RESID 301 (E): CA 56.188 56.188 57.015 -0.827 RESID 301 (E): CB 29.507 29.507 29.593 -0.086 N HA C CA CB H RESID 3 (S): ----- 0.181 ----- -1.604 0.418 ----- RESID 4 (A): 2.359 -0.029 ----- 0.348 1.266 ----- RESID 5 (R): -2.771 0.045 ----- 1.740 0.317 ----- RESID 6 (F): -3.714 0.223 ----- 0.592 -0.073 ----- RESID 7 (D): 0.110 0.194 ----- -0.888 0.923 ----- RESID 8 (S): ----- -0.544 ----- 2.619 ----- ----- RESID 9 (S): -0.323 0.066 ----- -1.192 1.390 ----- RESID 10 (D): -2.523 0.099 ----- -2.448 -0.950 ----- RESID 11 (R): 0.962 ----- ----- -0.745 -0.216 ----- RESID 12 (S): -0.627 0.492 ----- 0.560 0.140 ----- RESID 13 (A): -1.139 -0.069 ----- 0.064 -0.256 ----- RESID 14 (W): -5.860 0.188 ----- -0.538 1.649 ----- RESID 15 (Y): -1.222 0.500 ----- -1.148 -2.888 ----- RESID 16 (M): -0.001 -0.026 ----- 0.306 8.553 ----- RESID 17 (G): -2.531 ----- ----- 0.673 ----- ----- RESID 18 (P): ----- 0.288 ----- -0.042 -1.614 ----- RESID 19 (V): 1.062 -0.213 ----- 0.674 -0.733 ----- RESID 20 (S): 11.988 0.340 ----- -0.303 2.559 ----- RESID 21 (R): -0.423 ----- ----- -0.067 0.095 ----- RESID 22 (Q): -0.037 -0.008 ----- 0.119 1.164 ----- RESID 23 (E): 2.524 -0.165 ----- 0.818 1.921 ----- RESID 24 (A): -0.415 -0.245 ----- 0.140 -0.175 ----- RESID 25 (Q): -0.685 -0.218 ----- 1.013 0.915 ----- RESID 26 (T): 4.789 -0.258 ----- 2.794 0.360 ----- RESID 27 (R): -1.118 -0.242 ----- -0.272 -0.771 ----- RESID 28 (L): -3.155 -0.105 ----- 0.996 2.728 ----- RESID 29 (Q): 0.816 -0.232 ----- 1.083 -0.221 ----- RESID 30 (G): 1.651 ----- ----- 0.694 ----- ----- RESID 31 (Q): -0.710 -0.178 ----- -0.166 -0.475 ----- RESID 32 (R): 2.218 -0.039 ----- 0.001 -0.641 ----- RESID 33 (H): -0.457 -0.008 ----- -1.137 -0.828 ----- RESID 34 (G): -2.609 ----- ----- 0.950 ----- ----- RESID 35 (M): 2.284 0.255 ----- -1.324 -1.263 ----- RESID 36 (F): 6.654 0.282 ----- -0.158 2.662 ----- RESID 37 (L): -1.237 -0.557 ----- 0.808 -0.640 ----- RESID 38 (V): -1.372 0.767 ----- -0.508 0.030 ----- RESID 39 (R): -1.903 0.797 ----- -0.805 1.406 ----- RESID 40 (D): 1.324 -0.393 ----- 0.323 -1.544 ----- RESID 41 (S): -6.913 -0.331 ----- 0.857 -1.198 ----- RESID 42 (S): 8.251 -0.178 ----- 1.440 0.239 ----- RESID 43 (T): ----- -0.033 ----- 0.283 0.285 ----- RESID 44 (C): ----- 0.321 ----- -3.486 11.331 ----- RESID 45 (P): ----- -0.056 ----- -0.095 0.702 ----- RESID 46 (G): 0.772 ----- ----- 0.640 ----- ----- RESID 47 (D): 0.474 0.412 ----- -0.676 -0.904 ----- RESID 48 (Y): -1.335 0.002 ----- 0.598 -0.003 ----- RESID 49 (V): -1.406 0.284 ----- -1.014 0.615 ----- RESID 50 (L): -1.716 -0.088 ----- -0.502 1.561 ----- RESID 51 (S): 2.330 0.313 ----- 1.616 1.174 ----- RESID 52 (V): -4.170 0.519 ----- -1.300 0.928 ----- RESID 53 (S): -1.080 -0.425 ----- 0.527 -0.801 ----- RESID 54 (E): 4.542 -0.417 ----- 1.665 -1.789 ----- RESID 55 (N): 6.693 0.078 ----- 0.446 -0.707 ----- RESID 56 (S): 2.379 0.118 ----- -0.029 0.711 ----- RESID 57 (R): 4.473 0.505 ----- 0.416 -1.050 ----- RESID 58 (V): -1.431 0.425 ----- 0.540 3.096 ----- RESID 59 (S): -0.058 0.262 ----- -1.468 2.914 ----- RESID 60 (H): -4.311 0.203 ----- -0.233 2.343 ----- RESID 61 (Y): 0.824 -0.251 ----- 1.109 0.685 ----- RESID 62 (I): 1.021 -0.017 ----- -0.803 -0.315 ----- RESID 63 (I): -0.897 0.306 ----- -0.545 0.555 ----- RESID 64 (N): -3.090 -0.620 ----- 1.495 0.196 ----- RESID 65 (S): 3.726 -0.077 ----- -0.546 -0.216 ----- RESID 66 (L): -1.605 -0.074 ----- 0.709 -0.068 ----- RESID 68 (N): ----- 0.109 ----- -2.419 -0.495 ----- RESID 69 (R): -9.578 -0.414 ----- -0.261 -4.609 ----- RESID 70 (R): -0.992 -0.668 ----- 0.826 -2.555 ----- RESID 71 (F): -1.791 0.031 ----- 0.728 1.548 ----- RESID 72 (K): -2.554 0.555 ----- -0.271 3.193 ----- RESID 73 (I): -5.190 0.583 ----- -2.431 3.735 ----- RESID 74 (G): -0.546 ----- ----- 0.295 ----- ----- RESID 75 (D): 3.737 -0.083 ----- -0.390 -2.120 ----- RESID 76 (Q): -0.293 ----- ----- -1.692 1.673 ----- RESID 77 (E): -2.984 ----- ----- -1.435 2.217 ----- RESID 78 (F): -6.050 -0.106 ----- 0.652 3.659 ----- RESID 79 (D): 0.626 -0.053 ----- -0.659 0.508 ----- RESID 80 (H): -2.458 -0.094 ----- -0.634 0.682 ----- RESID 81 (L): 0.176 -0.312 ----- -1.226 -0.577 ----- RESID 82 (P): ----- 0.006 ----- 2.246 0.217 ----- RESID 83 (A): 4.941 -0.098 ----- 1.100 0.577 ----- RESID 84 (L): 6.448 -1.002 ----- 1.386 1.580 ----- RESID 85 (L): -0.886 -0.403 ----- 0.093 0.287 ----- RESID 86 (E): -2.233 -0.444 ----- 0.450 0.209 ----- RESID 87 (F): 2.371 -0.193 ----- 2.294 -0.730 ----- RESID 88 (Y): -1.688 0.864 ----- 2.171 -0.712 ----- RESID 89 (K): -1.971 0.499 ----- 0.254 2.314 ----- RESID 90 (I): -3.867 0.306 ----- -1.152 0.838 ----- RESID 91 (H): -2.043 0.183 ----- -2.620 -1.351 ----- RESID 92 (Y): 3.647 -0.032 ----- 0.400 3.384 ----- RESID 93 (L): 3.403 -0.053 ----- 0.272 -3.080 ----- RESID 94 (D): 3.719 0.333 ----- 0.823 -1.448 ----- RESID 95 (T): -5.494 -0.180 ----- -2.635 1.268 ----- RESID 96 (T): -0.190 0.262 ----- -1.386 0.937 ----- RESID 97 (T): 3.182 ----- ----- -2.901 2.270 ----- RESID 98 (L): -5.058 0.130 ----- -0.477 0.136 ----- RESID 99 (I): -0.534 -0.133 ----- 1.080 0.902 ----- RESID 100 (E): -2.701 ----- ----- -0.930 -0.173 ----- RESID 101 (P): ----- 0.945 ----- -8.302 -0.869 ----- RESID 102 (A): 0.605 0.165 ----- -0.393 -0.295 ----- RESID 103 (P): ----- -0.057 ----- -0.945 0.075 ----- RESID 104 (R): ----- -0.139 ----- 0.458 ----- ----- RESID 106 (P): ----- ----- ----- -5.481 -0.319 ----- RESID 107 (S): 5.866 ----- ----- 5.927 -1.160 ----- RESID 109 (P): ----- ----- ----- -2.148 -0.897 ----- RESID 110 (M): 5.757 ----- ----- -0.490 -1.777 ----- RESID 111 (G): 2.544 ----- ----- 0.074 ----- ----- RESID 112 (S): 0.586 ----- ----- -2.039 -1.307 ----- RESID 114 (S): -4.481 ----- ----- 0.414 -1.556 ----- RESID 115 (A): 3.920 ----- ----- -2.017 0.814 ----- RESID 120 (T): -4.129 ----- ----- -2.730 0.322 ----- RESID 121 (A): 4.114 ----- ----- 0.801 -1.997 ----- RESID 123 (D): -2.668 ----- ----- 0.804 -1.433 ----- RESID 124 (N): -3.248 ----- ----- 0.187 0.411 ----- RESID 125 (L): -0.641 ----- ----- -0.475 1.345 ----- RESID 126 (E): 0.042 ----- ----- -1.596 -1.038 ----- RESID 127 (Y): 1.939 ----- ----- -1.215 1.357 ----- RESID 128 (V): -10.217 ----- ----- -2.281 -1.788 ----- RESID 129 (R): -0.504 ----- ----- -1.579 -1.599 ----- RESID 130 (T): 2.718 ----- ----- -0.049 -0.857 ----- RESID 131 (L): -1.514 ----- ----- -0.908 0.562 ----- RESID 132 (Y): -7.468 ----- ----- -5.454 2.782 ----- RESID 133 (D): -1.181 ----- ----- -1.046 1.301 ----- RESID 134 (F): -4.194 ----- ----- -2.761 -1.576 ----- RESID 137 (N): 2.711 ----- ----- -8.952 ----- ----- RESID 138 (D): 5.748 ----- ----- -2.502 ----- ----- RESID 139 (A): 5.137 ----- ----- -0.020 0.291 ----- RESID 140 (E): 1.032 ----- ----- 0.020 -3.797 ----- RESID 141 (D): 0.203 ----- ----- 0.752 -2.481 ----- RESID 142 (L): 3.197 ----- ----- -2.063 -1.231 ----- RESID 144 (F): -6.823 ----- ----- 0.487 -0.411 ----- RESID 145 (K): 1.493 ----- ----- -0.536 -0.880 ----- RESID 146 (K): 3.538 ----- ----- -0.043 -0.249 ----- RESID 148 (E): 0.649 ----- ----- 2.465 0.009 ----- RESID 149 (I): -1.742 ----- ----- -0.593 -1.126 ----- RESID 150 (L): 2.970 ----- ----- -0.819 -1.377 ----- RESID 152 (I): -3.031 ----- ----- -1.878 -0.829 ----- RESID 154 (E): 0.041 ----- ----- 0.070 -0.826 ----- RESID 155 (K): -2.216 ----- ----- 0.068 -0.501 ----- RESID 157 (E): ----- ----- ----- -0.747 0.641 ----- RESID 158 (E): -1.401 ----- ----- 0.738 -0.382 ----- RESID 159 (Q): -6.612 ----- ----- -1.196 -0.740 ----- RESID 160 (W): 0.432 ----- ----- -0.103 -0.626 ----- RESID 161 (W): -2.052 ----- ----- -2.610 0.120 ----- RESID 162 (S): -3.380 ----- ----- -0.605 0.805 ----- RESID 163 (A): 1.460 ----- ----- -0.067 2.657 ----- RESID 164 (R): -2.841 ----- ----- -0.988 2.558 ----- RESID 165 (N): 2.504 ----- ----- -2.128 -0.665 ----- RESID 166 (K): -0.020 ----- ----- 0.348 -1.544 ----- RESID 167 (D): 0.902 ----- ----- -0.701 -0.356 ----- RESID 168 (G): 1.378 ----- ----- -0.086 ----- ----- RESID 169 (R): 5.135 ----- ----- 1.646 -3.042 ----- RESID 171 (G): 0.996 ----- ----- 0.391 ----- ----- RESID 172 (M): -3.100 ----- ----- -1.412 -2.478 ----- RESID 173 (I): -6.209 ----- ----- -1.589 0.015 ----- RESID 174 (P): ----- ----- ----- 5.172 -2.018 ----- RESID 175 (V): 4.892 ----- ----- -8.182 ----- ----- RESID 177 (Y): -0.807 ----- ----- -0.092 -1.965 ----- RESID 178 (V): -1.969 ----- ----- -0.565 -0.641 ----- RESID 179 (E): -1.064 ----- ----- -0.703 -1.597 ----- RESID 180 (K): 3.263 ----- ----- 2.858 -2.260 ----- RESID 181 (L): 2.218 ----- ----- -2.733 -1.103 ----- RESID 182 (V): 11.597 ----- ----- 0.268 -1.186 ----- RESID 183 (R): -1.798 ----- ----- 2.009 0.131 ----- RESID 185 (S): -1.628 ----- ----- 2.026 6.935 ----- RESID 190 (H): ----- ----- ----- -2.575 4.470 ----- RESID 191 (G): 1.447 ----- ----- 0.061 ----- ----- RESID 192 (N): 1.417 -0.843 ----- 5.386 ----- ----- RESID 193 (R): -0.102 ----- ----- ----- ----- ----- RESID 197 (S): ----- -0.091 ----- 1.560 -1.044 ----- RESID 198 (Y): -0.468 0.048 ----- 0.073 0.818 ----- RESID 199 (G): -4.980 ----- ----- -0.083 ----- ----- RESID 200 (I): 0.953 ----- ----- 0.678 -2.050 ----- RESID 201 (P): ----- ----- ----- -10.569 -2.944 ----- RESID 202 (E): 3.845 ----- ----- 9.486 0.756 ----- RESID 203 (P): ----- ----- ----- 0.245 0.864 ----- RESID 204 (A): -2.354 0.100 ----- -0.057 0.026 ----- RESID 205 (H): 1.892 ----- ----- ----- ----- ----- RESID 209 (Q): 0.001 ----- ----- 7.371 1.908 ----- RESID 210 (P): ----- 0.076 ----- -1.931 ----- ----- RESID 211 (Q): 7.821 -0.118 ----- 0.395 -0.373 ----- RESID 212 (T): ----- ----- ----- ----- -1.597 ----- RESID 213 (T): -4.849 ----- ----- -3.461 0.217 ----- RESID 214 (T): 5.824 ----- ----- -2.751 0.182 ----- RESID 215 (P): ----- -0.425 ----- 1.120 -0.492 ----- RESID 216 (L): 2.753 ----- ----- -4.102 2.394 ----- RESID 217 (P): ----- -0.123 ----- 1.197 -0.354 ----- RESID 218 (A): 0.339 -0.015 ----- 0.423 -0.428 ----- RESID 219 (V): 2.001 0.393 ----- -1.465 2.338 ----- RESID 220 (S): 3.527 -0.124 ----- -0.114 0.333 ----- RESID 221 (G): 2.063 ----- ----- 0.469 ----- ----- RESID 222 (S): -3.640 0.010 ----- -1.748 1.189 ----- RESID 223 (P): ----- 0.172 ----- -0.552 0.968 ----- RESID 224 (G): -6.308 ----- ----- -0.093 ----- ----- RESID 225 (A): -2.618 ----- ----- -1.267 -0.550 ----- RESID 226 (A): 2.000 -0.348 ----- 1.686 -0.193 ----- RESID 227 (I): -6.347 0.323 ----- -1.422 0.716 ----- RESID 228 (T): 1.307 -0.082 ----- -4.373 1.638 ----- RESID 229 (P): ----- 0.125 ----- -0.652 -0.109 ----- RESID 230 (L): 9.239 0.491 ----- -1.045 1.780 ----- RESID 231 (P): ----- 0.016 ----- -0.586 -0.099 ----- RESID 232 (S): -1.713 -0.170 ----- 0.242 0.291 ----- RESID 233 (T): -2.108 0.088 ----- 0.094 0.737 ----- RESID 234 (Q): -5.256 -0.202 ----- 1.438 1.879 ----- RESID 235 (N): -0.999 -0.082 ----- 0.177 -0.961 ----- RESID 236 (G): 2.602 ----- ----- 0.068 ----- ----- RESID 237 (P): ----- 0.050 ----- 0.572 1.164 ----- RESID 238 (V): -1.558 0.130 ----- -0.581 1.115 ----- RESID 239 (F): -1.008 0.154 ----- 0.699 1.267 ----- RESID 240 (A): -5.592 -0.303 ----- -0.232 1.243 ----- RESID 241 (K): -4.187 0.308 ----- -1.195 1.150 ----- RESID 242 (A): -3.651 0.060 ----- 1.283 0.359 ----- RESID 243 (I): 0.206 0.449 ----- -1.751 1.308 ----- RESID 244 (Q): 2.881 -0.301 ----- 1.026 -0.169 ----- RESID 245 (K): 5.397 -1.568 ----- 1.600 -1.853 ----- RESID 246 (R): 6.797 -0.001 ----- 0.212 0.881 ----- RESID 247 (V): ----- -0.074 ----- 0.827 ----- ----- RESID 248 (P): ----- -0.473 ----- 0.858 -0.080 ----- RESID 249 (C): ----- -0.229 ----- -2.604 4.307 ----- RESID 250 (A): ----- -0.072 ----- 0.002 -0.473 ----- RESID 251 (Y): -4.856 -0.078 ----- 1.316 0.903 ----- RESID 252 (D): 4.069 0.350 ----- -2.132 0.070 ----- RESID 253 (K): 4.540 -0.359 ----- 3.345 0.135 ----- RESID 254 (T): -6.196 0.511 ----- -2.296 1.460 ----- RESID 255 (A): 0.594 0.225 ----- -1.064 1.818 ----- RESID 256 (L): -2.268 -0.023 ----- -0.099 1.188 ----- RESID 257 (A): -0.277 0.026 ----- -0.936 0.163 ----- RESID 258 (L): -6.598 0.079 ----- -0.275 0.645 ----- RESID 259 (E): 1.317 -0.172 ----- -0.958 -0.135 ----- RESID 260 (V): 5.513 -1.620 ----- 4.394 -0.508 ----- RESID 261 (G): 0.027 ----- ----- -0.410 ----- ----- RESID 262 (D): 2.333 -0.392 ----- 2.760 -0.595 ----- RESID 263 (I): -1.236 0.366 ----- 0.001 -0.614 ----- RESID 264 (V): -1.079 0.192 ----- -1.429 3.024 ----- RESID 265 (K): -0.189 -0.492 ----- 0.703 0.419 ----- RESID 266 (V): 4.463 0.051 ----- 1.786 -3.115 ----- RESID 267 (T): -3.984 -0.164 ----- -2.285 -1.012 ----- RESID 268 (R): 0.207 -0.475 ----- 2.580 1.796 ----- RESID 269 (M): 1.145 -1.094 ----- -1.085 0.076 ----- RESID 270 (N): -0.401 -0.332 ----- 1.355 -1.351 ----- RESID 271 (I): 0.589 0.300 ----- 0.791 2.099 ----- RESID 272 (N): ----- 0.247 ----- -1.710 0.106 ----- RESID 273 (G): 0.884 ----- ----- 0.735 ----- ----- RESID 274 (Q): -0.600 0.262 ----- -0.050 1.390 ----- RESID 275 (W): 2.800 0.221 ----- 0.300 1.703 ----- RESID 276 (E): -2.011 -0.465 ----- -0.475 0.822 ----- RESID 277 (G): -1.276 ----- ----- 3.020 ----- ----- RESID 278 (E): -2.769 0.667 ----- -1.036 2.854 ----- RESID 279 (V): -1.197 0.199 ----- -1.204 1.357 ----- RESID 280 (N): 6.814 -0.203 ----- 1.495 1.574 ----- RESID 281 (G): -2.809 ----- ----- -0.243 ----- ----- RESID 282 (R): 5.441 -0.014 ----- 0.946 -0.529 ----- RESID 283 (K): -0.274 0.093 ----- -0.381 1.729 ----- RESID 284 (G): ----- ----- ----- 0.937 ----- ----- RESID 285 (L): -1.507 0.034 ----- -0.176 0.848 ----- RESID 286 (F): -0.582 -0.062 ----- 0.644 -1.377 ----- RESID 287 (P): ----- -0.009 ----- -0.183 -0.330 ----- RESID 288 (F): ----- -0.747 ----- -0.552 -2.787 ----- RESID 289 (T): -3.469 -0.221 ----- -2.490 1.327 ----- RESID 290 (H): -0.887 -0.331 ----- -0.394 -0.654 ----- RESID 291 (V): 1.684 0.490 ----- -0.534 0.188 ----- RESID 292 (K): -0.983 0.099 ----- 0.002 0.358 ----- RESID 293 (I): 3.856 0.071 ----- 0.607 1.944 ----- RESID 294 (F): -1.002 -0.066 ----- 0.025 1.068 ----- RESID 295 (D): 4.062 0.414 ----- -3.676 1.605 ----- RESID 296 (P): ----- 0.118 ----- -0.667 1.589 ----- RESID 297 (Q): 3.219 -0.000 ----- -0.767 0.223 ----- RESID 298 (N): ----- 0.505 ----- -5.483 ----- ----- RESID 299 (P): ----- ----- ----- 0.521 0.604 ----- RESID 300 (D): -1.272 ----- ----- -1.624 -0.210 ----- RESID 301 (E): 2.329 ----- ----- -0.827 -0.086 ----- DATA CS_STAT_INFO N RMS: 3.528 ppm Count: 232 Average Difference: -0.008 +/- 3.535 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 182 Average Difference: -0.008 +/- 0.378 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: 2.062 ppm Count: 268 Average Difference: 0.265 +/- 2.048 ppm DATA CS_STAT_INFO CB RMS: 1.788 ppm Count: 242 Average Difference: -0.264 +/- 1.772 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.521 4.521 4.559 -0.038 RESID 2 (S): CA 58.326 58.326 58.782 -0.456 RESID 2 (S): CB 64.062 64.062 63.898 0.164 RESID 3 (S): HA 4.465 4.465 4.083 0.382 RESID 3 (S): CA 58.374 58.374 59.936 -1.562 RESID 3 (S): CB 63.920 63.920 62.219 1.701 RESID 4 (A): N 124.841 124.841 127.243 -2.402 RESID 4 (A): HA 4.547 4.547 4.466 0.081 RESID 4 (A): CA 52.737 52.737 52.423 0.313 RESID 4 (A): CB 19.741 19.741 19.029 0.712 RESID 5 (R): N 120.288 120.288 125.426 -5.138 RESID 5 (R): HA 4.524 4.524 4.600 -0.076 RESID 5 (R): CA 56.082 56.082 55.207 0.875 RESID 5 (R): CB 30.695 30.695 30.988 -0.293 RESID 6 (F): N 115.382 115.382 120.733 -5.351 RESID 6 (F): HA 4.786 4.786 4.913 -0.127 RESID 6 (F): CA 56.640 56.640 56.131 0.509 RESID 6 (F): CB 39.544 39.544 40.765 -1.221 RESID 7 (D): N 121.822 121.822 123.748 -1.926 RESID 7 (D): HA 4.846 4.846 4.625 0.221 RESID 7 (D): CA 52.327 52.327 54.568 -2.241 RESID 7 (D): CB 41.298 41.298 40.260 1.038 RESID 8 (S): HA 3.950 3.950 4.445 -0.495 RESID 8 (S): CA 61.937 61.937 59.350 2.587 RESID 9 (S): N 114.614 114.614 117.596 -2.982 RESID 9 (S): HA 4.529 4.529 4.658 -0.129 RESID 9 (S): CA 59.851 59.851 58.861 0.990 RESID 9 (S): CB 64.246 64.246 64.226 0.020 RESID 10 (D): N 121.795 121.795 124.812 -3.017 RESID 10 (D): HA 4.730 4.730 4.585 0.145 RESID 10 (D): CA 52.432 52.432 55.154 -2.722 RESID 10 (D): CB 39.607 39.607 41.513 -1.906 RESID 11 (R): N 125.283 125.283 126.066 -0.783 RESID 11 (R): CA 57.384 57.384 57.927 -0.543 RESID 11 (R): CB 29.555 29.555 30.032 -0.477 RESID 12 (S): N 112.165 112.165 111.968 0.197 RESID 12 (S): HA 4.695 4.695 4.276 0.419 RESID 12 (S): CA 60.785 60.785 59.747 1.038 RESID 12 (S): CB 62.889 62.889 63.143 -0.254 RESID 13 (A): N 122.212 122.212 123.078 -0.866 RESID 13 (A): HA 4.216 4.216 4.308 -0.092 RESID 13 (A): CA 53.562 53.562 53.791 -0.229 RESID 13 (A): CB 19.424 19.424 20.032 -0.608 RESID 14 (W): N 107.511 107.511 112.102 -4.591 RESID 14 (W): HA 4.785 4.785 4.703 0.082 RESID 14 (W): CA 55.212 55.212 55.430 -0.218 RESID 14 (W): CB 32.776 32.776 31.112 1.664 RESID 15 (Y): N 122.295 122.295 124.230 -1.935 RESID 15 (Y): HA 5.436 5.436 4.947 0.489 RESID 15 (Y): CA 56.609 56.609 58.017 -1.408 RESID 15 (Y): CB 36.940 36.940 38.320 -1.380 RESID 16 (M): N 125.885 125.885 125.246 0.639 RESID 16 (M): HA 4.462 4.462 4.327 0.135 RESID 16 (M): CA 53.449 53.449 53.537 -0.088 RESID 16 (M): CB 41.114 41.114 31.680 9.434 RESID 17 (G): N 105.263 105.263 108.574 -3.311 RESID 17 (G): CA 45.803 45.803 45.540 0.263 RESID 18 (P): HA 4.675 4.675 4.471 0.204 RESID 18 (P): CA 63.647 63.647 63.613 0.034 RESID 18 (P): CB 29.276 29.276 30.815 -1.539 RESID 19 (V): N 125.399 125.399 123.652 1.747 RESID 19 (V): HA 4.011 4.011 4.293 -0.282 RESID 19 (V): CA 62.355 62.355 60.598 1.757 RESID 19 (V): CB 33.468 33.468 34.997 -1.529 RESID 20 (S): N 123.696 123.696 113.131 10.565 RESID 20 (S): HA 4.453 4.453 4.618 -0.165 RESID 20 (S): CA 57.631 57.631 57.118 0.513 RESID 20 (S): CB 65.951 65.951 63.831 2.120 RESID 21 (R): N 122.653 122.653 122.786 -0.133 RESID 21 (R): CA 60.111 60.111 60.613 -0.502 RESID 21 (R): CB 30.334 30.334 30.112 0.222 RESID 22 (Q): N 116.833 116.833 117.985 -1.152 RESID 22 (Q): HA 4.008 4.008 4.088 -0.080 RESID 22 (Q): CA 59.095 59.095 59.066 0.030 RESID 22 (Q): CB 29.249 29.249 28.142 1.107 RESID 23 (E): N 122.053 122.053 119.909 2.144 RESID 23 (E): HA 4.037 4.037 4.030 0.007 RESID 23 (E): CA 59.081 59.081 59.005 0.076 RESID 23 (E): CB 31.896 31.896 29.214 2.682 RESID 24 (A): N 121.674 121.674 121.009 0.665 RESID 24 (A): HA 3.762 3.762 4.020 -0.258 RESID 24 (A): CA 55.480 55.480 54.958 0.522 RESID 24 (A): CB 18.163 18.163 18.320 -0.157 RESID 25 (Q): N 116.182 116.182 116.339 -0.157 RESID 25 (Q): HA 3.950 3.950 4.101 -0.151 RESID 25 (Q): CA 59.651 59.651 58.239 1.412 RESID 25 (Q): CB 29.308 29.308 29.154 0.154 RESID 26 (T): N 115.450 115.450 112.246 3.204 RESID 26 (T): HA 3.920 3.920 4.197 -0.277 RESID 26 (T): CA 66.335 66.335 63.810 2.525 RESID 26 (T): CB 68.876 68.876 68.841 0.035 RESID 27 (R): N 119.096 119.096 118.869 0.227 RESID 27 (R): HA 4.047 4.047 4.390 -0.343 RESID 27 (R): CA 58.528 58.528 56.864 1.665 RESID 27 (R): CB 30.184 30.184 31.783 -1.599 RESID 28 (L): N 114.483 114.483 118.397 -3.914 RESID 28 (L): HA 4.325 4.325 4.556 -0.231 RESID 28 (L): CA 55.143 55.143 53.382 1.761 RESID 28 (L): CB 44.902 44.902 42.950 1.952 RESID 29 (Q): N 121.312 121.312 118.956 2.356 RESID 29 (Q): HA 3.856 3.856 4.228 -0.372 RESID 29 (Q): CA 57.691 57.691 56.207 1.484 RESID 29 (Q): CB 27.293 27.293 28.632 -1.339 RESID 30 (G): N 116.629 116.629 107.287 9.342 RESID 30 (G): CA 45.491 45.491 44.800 0.692 RESID 31 (Q): N 117.931 117.931 120.881 -2.950 RESID 31 (Q): HA 4.329 4.329 4.176 0.153 RESID 31 (Q): CA 53.910 53.910 57.050 -3.139 RESID 31 (Q): CB 29.574 29.574 29.950 -0.376 RESID 32 (R): N 124.158 124.158 117.167 6.991 RESID 32 (R): HA 3.940 3.940 4.902 -0.962 RESID 32 (R): CA 56.770 56.770 54.869 1.901 RESID 32 (R): CB 30.074 30.074 32.536 -2.462 RESID 33 (H): N 122.068 122.068 124.236 -2.168 RESID 33 (H): HA 4.627 4.627 4.745 -0.118 RESID 33 (H): CA 55.858 55.858 55.895 -0.037 RESID 33 (H): CB 28.648 28.648 30.402 -1.754 RESID 34 (G): N 109.357 109.357 111.605 -2.248 RESID 34 (G): CA 45.967 45.967 45.027 0.940 RESID 35 (M): N 125.156 125.156 120.055 5.101 RESID 35 (M): HA 5.750 5.750 5.985 -0.235 RESID 35 (M): CA 55.762 55.762 54.940 0.822 RESID 35 (M): CB 32.706 32.706 35.194 -2.488 RESID 36 (F): N 123.311 123.311 116.873 6.438 RESID 36 (F): HA 5.985 5.985 5.868 0.117 RESID 36 (F): CA 55.755 55.755 55.299 0.456 RESID 36 (F): CB 45.197 45.197 42.935 2.262 RESID 37 (L): N 114.733 114.733 116.888 -2.155 RESID 37 (L): HA 4.489 4.489 4.929 -0.440 RESID 37 (L): CA 55.382 55.382 54.560 0.822 RESID 37 (L): CB 44.791 44.791 45.813 -1.022 RESID 38 (V): N 121.122 121.122 123.294 -2.172 RESID 38 (V): HA 5.504 5.504 4.605 0.899 RESID 38 (V): CA 61.316 61.316 61.601 -0.285 RESID 38 (V): CB 33.302 33.302 32.825 0.477 RESID 39 (R): N 123.982 123.982 126.435 -2.453 RESID 39 (R): HA 5.444 5.444 4.769 0.675 RESID 39 (R): CA 52.558 52.558 53.380 -0.822 RESID 39 (R): CB 34.980 34.980 33.325 1.655 RESID 40 (D): N 122.330 122.330 122.560 -0.230 RESID 40 (D): HA 4.785 4.785 5.206 -0.421 RESID 40 (D): CA 55.334 55.334 54.913 0.421 RESID 40 (D): CB 40.650 40.650 41.257 -0.607 RESID 41 (S): N 114.352 114.352 122.288 -7.936 RESID 41 (S): HA 4.506 4.506 4.706 -0.200 RESID 41 (S): CA 57.525 57.525 58.323 -0.798 RESID 41 (S): CB 63.706 63.706 63.914 -0.208 RESID 42 (S): N 126.932 126.932 115.219 11.713 RESID 42 (S): HA 4.410 4.410 4.881 -0.471 RESID 42 (S): CA 60.362 60.362 57.869 2.493 RESID 42 (S): CB 63.707 63.707 63.841 -0.134 RESID 43 (T): HA 4.097 4.097 4.323 -0.226 RESID 43 (T): CA 64.722 64.722 64.617 0.105 RESID 43 (T): CB 69.439 69.439 69.616 -0.177 RESID 44 (C): HA 5.100 5.100 4.845 0.255 RESID 44 (C): CA 51.779 51.779 55.668 -3.889 RESID 44 (C): CB 41.314 41.314 29.836 11.478 RESID 45 (P): HA 4.278 4.278 4.325 -0.047 RESID 45 (P): CA 64.151 64.151 63.908 0.243 RESID 45 (P): CB 31.596 31.596 30.104 1.492 RESID 46 (G): N 114.458 114.458 113.863 0.595 RESID 46 (G): CA 45.225 45.225 44.837 0.388 RESID 47 (D): N 121.015 121.015 119.698 1.317 RESID 47 (D): HA 5.235 5.235 5.197 0.038 RESID 47 (D): CA 53.591 53.591 52.315 1.276 RESID 47 (D): CB 41.707 41.707 43.609 -1.902 RESID 48 (Y): N 118.644 118.644 116.392 2.252 RESID 48 (Y): HA 5.431 5.431 5.520 -0.089 RESID 48 (Y): CA 56.891 56.891 56.079 0.812 RESID 48 (Y): CB 43.274 43.274 43.247 0.027 RESID 49 (V): N 118.255 118.255 120.561 -2.306 RESID 49 (V): HA 4.800 4.800 4.592 0.208 RESID 49 (V): CA 61.439 61.439 61.654 -0.215 RESID 49 (V): CB 35.388 35.388 34.129 1.259 RESID 50 (L): N 129.274 129.274 130.991 -1.717 RESID 50 (L): HA 5.033 5.033 4.982 0.051 RESID 50 (L): CA 53.352 53.352 53.938 -0.586 RESID 50 (L): CB 44.062 44.062 42.263 1.799 RESID 51 (S): N 126.789 126.789 124.607 2.182 RESID 51 (S): HA 5.731 5.731 5.519 0.212 RESID 51 (S): CA 58.834 58.834 57.140 1.694 RESID 51 (S): CB 64.977 64.977 64.317 0.660 RESID 52 (V): N 121.777 121.777 124.857 -3.080 RESID 52 (V): HA 5.066 5.066 4.834 0.232 RESID 52 (V): CA 59.535 59.535 60.285 -0.750 RESID 52 (V): CB 36.834 36.834 35.267 1.567 RESID 53 (S): N 120.543 120.543 121.427 -0.884 RESID 53 (S): HA 4.811 4.811 4.856 -0.045 RESID 53 (S): CA 57.496 57.496 57.048 0.447 RESID 53 (S): CB 62.623 62.623 63.648 -1.025 RESID 54 (E): N 132.514 132.514 127.857 4.657 RESID 54 (E): HA 4.250 4.250 4.097 0.153 RESID 54 (E): CA 56.999 56.999 55.368 1.631 RESID 54 (E): CB 32.556 32.556 33.123 -0.567 RESID 55 (N): N 126.517 126.517 124.513 2.004 RESID 55 (N): HA 4.220 4.220 4.166 0.054 RESID 55 (N): CA 54.770 54.770 54.323 0.447 RESID 55 (N): CB 37.314 37.314 37.116 0.198 RESID 56 (S): N 111.183 111.183 107.364 3.819 RESID 56 (S): HA 4.334 4.334 4.065 0.269 RESID 56 (S): CA 59.966 59.966 59.695 0.271 RESID 56 (S): CB 62.242 62.242 62.763 -0.521 RESID 57 (R): N 121.764 121.764 118.441 3.323 RESID 57 (R): HA 5.167 5.167 4.574 0.593 RESID 57 (R): CA 54.550 54.550 54.418 0.132 RESID 57 (R): CB 31.886 31.886 32.474 -0.588 RESID 58 (V): N 121.800 121.800 125.988 -4.188 RESID 58 (V): HA 4.768 4.768 4.539 0.229 RESID 58 (V): CA 61.818 61.818 60.916 0.902 RESID 58 (V): CB 34.135 34.135 30.633 3.502 RESID 59 (S): N 124.047 124.047 123.606 0.441 RESID 59 (S): HA 4.462 4.462 4.069 0.393 RESID 59 (S): CA 56.629 56.629 58.091 -1.462 RESID 59 (S): CB 66.218 66.218 63.151 3.067 RESID 60 (H): N 121.224 121.224 126.044 -4.820 RESID 60 (H): HA 4.885 4.885 4.648 0.237 RESID 60 (H): CA 54.900 54.900 54.738 0.162 RESID 60 (H): CB 32.331 32.331 28.857 3.474 RESID 61 (Y): N 124.554 124.554 123.847 0.707 RESID 61 (Y): HA 4.655 4.655 4.752 -0.097 RESID 61 (Y): CA 57.409 57.409 56.582 0.827 RESID 61 (Y): CB 39.785 39.785 38.146 1.639 RESID 62 (I): N 126.012 126.012 124.449 1.563 RESID 62 (I): HA 4.298 4.298 4.615 -0.317 RESID 62 (I): CA 61.908 61.908 61.731 0.177 RESID 62 (I): CB 38.321 38.321 39.239 -0.918 RESID 63 (I): N 128.058 128.058 128.246 -0.188 RESID 63 (I): HA 4.788 4.788 4.767 0.021 RESID 63 (I): CA 59.629 59.629 60.124 -0.495 RESID 63 (I): CB 39.747 39.747 39.959 -0.212 RESID 64 (N): N 123.459 123.459 126.188 -2.729 RESID 64 (N): HA 4.857 4.857 5.164 -0.307 RESID 64 (N): CA 53.736 53.736 52.646 1.090 RESID 64 (N): CB 41.531 41.531 41.417 0.114 RESID 65 (S): N 121.157 121.157 119.509 1.648 RESID 65 (S): HA 4.548 4.548 4.318 0.230 RESID 65 (S): CA 58.306 58.306 58.447 -0.140 RESID 65 (S): CB 62.878 62.878 63.421 -0.543 RESID 66 (L): N 127.550 127.550 129.322 -1.772 RESID 66 (L): HA 4.605 4.605 4.587 0.018 RESID 66 (L): CA 52.888 52.888 52.505 0.383 RESID 66 (L): CB 41.799 41.799 41.600 0.199 RESID 68 (N): HA 4.386 4.386 4.574 -0.188 RESID 68 (N): CA 53.365 53.365 52.852 0.513 RESID 68 (N): CB 36.778 36.778 38.300 -1.522 RESID 69 (R): N 111.626 111.626 114.348 -2.722 RESID 69 (R): HA 3.876 3.876 3.833 0.043 RESID 69 (R): CA 57.393 57.393 57.218 0.175 RESID 69 (R): CB 26.665 26.665 26.769 -0.104 RESID 70 (R): N 115.924 115.924 115.840 0.084 RESID 70 (R): HA 4.556 4.556 5.160 -0.604 RESID 70 (R): CA 55.509 55.509 53.638 1.871 RESID 70 (R): CB 31.771 31.771 33.276 -1.505 RESID 71 (F): N 116.464 116.464 119.631 -3.167 RESID 71 (F): HA 5.322 5.322 5.465 -0.143 RESID 71 (F): CA 57.528 57.528 56.642 0.885 RESID 71 (F): CB 44.115 44.115 41.520 2.595 RESID 72 (K): N 123.628 123.628 126.755 -3.127 RESID 72 (K): HA 5.483 5.483 4.953 0.530 RESID 72 (K): CA 54.855 54.855 55.107 -0.252 RESID 72 (K): CB 37.710 37.710 34.773 2.937 RESID 73 (I): N 125.100 125.100 129.580 -4.480 RESID 73 (I): HA 4.955 4.955 4.804 0.151 RESID 73 (I): CA 58.935 58.935 60.045 -1.110 RESID 73 (I): CB 40.965 40.965 38.582 2.383 RESID 74 (G): N 117.261 117.261 118.096 -0.835 RESID 74 (G): CA 47.401 47.401 45.236 2.165 RESID 75 (D): N 125.377 125.377 119.423 5.954 RESID 75 (D): HA 4.713 4.713 4.079 0.634 RESID 75 (D): CA 53.815 53.815 56.672 -2.857 RESID 75 (D): CB 41.288 41.288 40.062 1.226 RESID 76 (Q): N 120.368 120.368 121.973 -1.605 RESID 76 (Q): CA 54.254 54.254 55.254 -1.000 RESID 76 (Q): CB 31.248 31.248 27.807 3.441 RESID 77 (E): N 120.435 120.435 121.770 -1.335 RESID 77 (E): CA 54.203 54.203 55.140 -0.937 RESID 77 (E): CB 33.141 33.141 30.435 2.706 RESID 78 (F): N 118.302 118.302 123.284 -4.982 RESID 78 (F): HA 4.652 4.652 4.619 0.033 RESID 78 (F): CA 57.160 57.160 56.944 0.216 RESID 78 (F): CB 45.405 45.405 40.988 4.417 RESID 79 (D): N 119.738 119.738 119.176 0.562 RESID 79 (D): HA 4.462 4.462 4.410 0.052 RESID 79 (D): CA 56.629 56.629 57.018 -0.389 RESID 79 (D): CB 41.697 41.697 41.169 0.528 RESID 80 (H): N 108.093 108.093 110.483 -2.390 RESID 80 (H): HA 5.022 5.022 5.052 -0.030 RESID 80 (H): CA 54.223 54.223 54.819 -0.596 RESID 80 (H): CB 32.205 32.205 31.050 1.155 RESID 81 (L): N 120.710 120.710 120.644 0.066 RESID 81 (L): HA 3.804 3.804 4.099 -0.295 RESID 81 (L): CA 58.709 58.709 59.987 -1.278 RESID 81 (L): CB 39.646 39.646 40.011 -0.365 RESID 82 (P): HA 4.020 4.020 4.098 -0.078 RESID 82 (P): CA 67.025 67.025 65.253 1.772 RESID 82 (P): CB 30.962 30.962 30.952 0.010 RESID 83 (A): N 124.281 124.281 119.425 4.856 RESID 83 (A): HA 4.019 4.019 4.299 -0.280 RESID 83 (A): CA 54.985 54.985 54.040 0.945 RESID 83 (A): CB 18.536 18.536 18.952 -0.416 RESID 84 (L): N 123.070 123.070 116.395 6.675 RESID 84 (L): HA 1.917 1.917 3.137 -1.220 RESID 84 (L): CA 58.261 58.261 57.068 1.193 RESID 84 (L): CB 42.544 42.544 41.066 1.478 RESID 85 (L): N 117.940 117.940 119.014 -1.074 RESID 85 (L): HA 3.463 3.463 3.956 -0.493 RESID 85 (L): CA 57.522 57.522 57.635 -0.113 RESID 85 (L): CB 41.242 41.242 41.102 0.140 RESID 86 (E): N 115.782 115.782 115.710 0.072 RESID 86 (E): HA 3.540 3.540 4.107 -0.567 RESID 86 (E): CA 58.943 58.943 57.560 1.383 RESID 86 (E): CB 29.561 29.561 29.910 -0.348 RESID 87 (F): N 120.966 120.966 118.385 2.581 RESID 87 (F): HA 4.122 4.122 4.431 -0.309 RESID 87 (F): CA 62.090 62.090 58.853 3.237 RESID 87 (F): CB 39.310 39.310 40.208 -0.898 RESID 88 (Y): N 116.579 116.579 120.424 -3.845 RESID 88 (Y): HA 4.933 4.933 3.949 0.984 RESID 88 (Y): CA 61.333 61.333 59.290 2.043 RESID 88 (Y): CB 36.539 36.539 37.639 -1.100 RESID 89 (K): N 117.844 117.844 118.951 -1.107 RESID 89 (K): HA 4.466 4.466 4.056 0.410 RESID 89 (K): CA 59.486 59.486 58.575 0.911 RESID 89 (K): CB 34.523 34.523 31.993 2.530 RESID 90 (I): N 110.972 110.972 112.656 -1.684 RESID 90 (I): HA 4.181 4.181 4.257 -0.076 RESID 90 (I): CA 60.516 60.516 59.625 0.891 RESID 90 (I): CB 39.979 39.979 36.904 3.075 RESID 91 (H): N 118.555 118.555 121.569 -3.014 RESID 91 (H): HA 4.357 4.357 4.468 -0.111 RESID 91 (H): CA 55.066 55.066 55.668 -0.602 RESID 91 (H): CB 29.756 29.756 33.167 -3.411 RESID 92 (Y): N 118.135 118.135 115.405 2.730 RESID 92 (Y): HA 4.131 4.131 4.281 -0.150 RESID 92 (Y): CA 58.627 58.627 58.461 0.166 RESID 92 (Y): CB 39.481 39.481 36.099 3.382 RESID 93 (L): N 123.572 123.572 121.841 1.731 RESID 93 (L): HA 4.104 4.104 4.518 -0.414 RESID 93 (L): CA 56.381 56.381 56.052 0.329 RESID 93 (L): CB 38.896 38.896 42.186 -3.290 RESID 94 (D): N 118.194 118.194 115.283 2.911 RESID 94 (D): HA 4.940 4.940 4.802 0.138 RESID 94 (D): CA 56.235 56.235 54.337 1.898 RESID 94 (D): CB 42.078 42.078 40.860 1.218 RESID 95 (T): N 104.844 104.844 113.575 -8.731 RESID 95 (T): HA 4.318 4.318 3.908 0.410 RESID 95 (T): CA 60.756 60.756 64.969 -4.213 RESID 95 (T): CB 71.058 71.058 68.679 2.379 RESID 96 (T): N 116.785 116.785 116.841 -0.056 RESID 96 (T): HA 5.129 5.129 4.823 0.306 RESID 96 (T): CA 60.762 60.762 60.748 0.014 RESID 96 (T): CB 71.425 71.425 71.400 0.025 RESID 97 (T): N 114.324 114.324 114.166 0.158 RESID 97 (T): CA 60.383 60.383 59.745 0.638 RESID 97 (T): CB 70.415 70.415 70.110 0.305 RESID 98 (L): N 116.669 116.669 121.656 -4.987 RESID 98 (L): HA 4.250 4.250 4.141 0.109 RESID 98 (L): CA 54.914 54.914 55.293 -0.379 RESID 98 (L): CB 41.172 41.172 40.550 0.622 RESID 99 (I): N 122.921 122.921 122.959 -0.038 RESID 99 (I): HA 4.415 4.415 4.202 0.213 RESID 99 (I): CA 62.183 62.183 61.767 0.416 RESID 99 (I): CB 40.252 40.252 38.755 1.498 RESID 100 (E): N 114.120 114.120 117.061 -2.941 RESID 100 (E): CA 52.910 52.910 53.515 -0.605 RESID 100 (E): CB 31.155 31.155 33.262 -2.107 RESID 101 (P): HA 4.952 4.952 3.699 1.253 RESID 101 (P): CA 53.312 53.312 62.484 -9.172 RESID 101 (P): CB 31.598 31.598 31.953 -0.355 RESID 102 (A): N 125.844 125.844 122.886 2.958 RESID 102 (A): HA 4.516 4.516 4.320 0.196 RESID 102 (A): CA 49.852 49.852 49.519 0.334 RESID 102 (A): CB 17.829 17.829 18.723 -0.894 RESID 103 (P): HA 4.283 4.283 4.314 -0.031 RESID 103 (P): CA 62.435 62.435 63.071 -0.636 RESID 103 (P): CB 32.145 32.145 32.044 0.102 RESID 104 (R): HA 4.004 4.004 3.987 0.017 RESID 104 (R): CA 56.660 56.660 58.476 -1.816 RESID 106 (P): CA 57.867 57.867 62.811 -4.944 RESID 106 (P): CB 31.942 31.942 31.021 0.921 RESID 107 (S): N 121.197 121.197 120.363 0.834 RESID 107 (S): CA 61.772 61.772 60.014 1.758 RESID 107 (S): CB 63.234 63.234 62.054 1.180 RESID 109 (P): CA 62.638 62.638 62.330 0.309 RESID 109 (P): CB 30.970 30.970 32.404 -1.434 RESID 110 (M): N 120.729 120.729 119.046 1.683 RESID 110 (M): CA 55.310 55.310 55.317 -0.007 RESID 110 (M): CB 32.202 32.202 31.704 0.498 RESID 111 (G): N 110.164 110.164 111.652 -1.488 RESID 111 (G): CA 44.951 44.951 44.542 0.409 RESID 112 (S): N 116.751 116.751 114.013 2.738 RESID 112 (S): CA 55.948 55.948 57.210 -1.262 RESID 112 (S): CB 62.745 62.745 63.893 -1.148 RESID 114 (S): N 119.093 119.093 115.717 3.376 RESID 114 (S): CA 58.005 58.005 58.019 -0.014 RESID 114 (S): CB 63.169 63.169 63.781 -0.612 RESID 115 (A): N 126.823 126.823 122.426 4.397 RESID 115 (A): CA 51.561 51.561 50.696 0.865 RESID 115 (A): CB 17.714 17.714 18.925 -1.211 RESID 120 (T): N 113.858 113.858 112.341 1.517 RESID 120 (T): CA 61.215 61.215 61.610 -0.395 RESID 120 (T): CB 69.508 69.508 69.623 -0.114 RESID 121 (A): N 125.807 125.807 124.663 1.144 RESID 121 (A): CA 52.281 52.281 52.895 -0.614 RESID 121 (A): CB 18.623 18.623 20.098 -1.475 RESID 123 (D): N 120.411 120.411 118.559 1.852 RESID 123 (D): CA 54.167 54.167 54.452 -0.285 RESID 123 (D): CB 40.695 40.695 41.861 -1.166 RESID 124 (N): N 118.149 118.149 123.229 -5.080 RESID 124 (N): CA 52.771 52.771 53.223 -0.452 RESID 124 (N): CB 38.304 38.304 37.850 0.454 RESID 125 (L): N 121.358 121.358 126.064 -4.706 RESID 125 (L): CA 54.428 54.428 54.700 -0.272 RESID 125 (L): CB 41.350 41.350 39.232 2.118 RESID 126 (E): N 122.408 122.408 118.467 3.941 RESID 126 (E): CA 54.855 54.855 56.329 -1.474 RESID 126 (E): CB 30.472 30.472 30.509 -0.037 RESID 127 (Y): N 122.790 122.790 122.232 0.558 RESID 127 (Y): CA 56.528 56.528 57.622 -1.094 RESID 127 (Y): CB 40.982 40.982 38.641 2.341 RESID 128 (V): N 112.454 112.454 124.278 -11.824 RESID 128 (V): CA 57.940 57.940 60.400 -2.460 RESID 128 (V): CB 34.935 34.935 36.809 -1.874 RESID 129 (R): N 120.378 120.378 121.505 -1.127 RESID 129 (R): CA 52.534 52.534 54.049 -1.515 RESID 129 (R): CB 32.942 32.942 33.884 -0.942 RESID 130 (T): N 116.642 116.642 115.395 1.247 RESID 130 (T): CA 60.618 60.618 61.132 -0.514 RESID 130 (T): CB 69.170 69.170 70.349 -1.179 RESID 131 (L): N 122.909 122.909 122.326 0.583 RESID 131 (L): CA 55.122 55.122 55.259 -0.137 RESID 131 (L): CB 43.108 43.108 42.893 0.215 RESID 132 (Y): N 112.904 112.904 118.770 -5.866 RESID 132 (Y): CA 54.230 54.230 59.428 -5.198 RESID 132 (Y): CB 42.672 42.672 40.137 2.535 RESID 133 (D): N 118.068 118.068 118.528 -0.460 RESID 133 (D): CA 54.351 54.351 55.548 -1.197 RESID 133 (D): CB 41.241 41.241 40.174 1.067 RESID 134 (F): N 121.035 121.035 124.540 -3.505 RESID 134 (F): CA 52.552 52.552 55.751 -3.199 RESID 134 (F): CB 41.217 41.217 42.333 -1.116 RESID 137 (N): N 119.181 119.181 116.075 3.106 RESID 137 (N): CA 44.670 44.670 53.970 -9.300 RESID 138 (D): N 120.719 120.719 115.308 5.411 RESID 138 (D): CA 52.992 52.992 55.230 -2.238 RESID 139 (A): N 124.259 124.259 119.374 4.885 RESID 139 (A): CA 54.513 54.513 54.437 0.076 RESID 139 (A): CB 18.045 18.045 17.479 0.566 RESID 140 (E): N 115.408 115.408 118.176 -2.768 RESID 140 (E): CA 56.181 56.181 56.549 -0.368 RESID 140 (E): CB 28.619 28.619 32.038 -3.419 RESID 141 (D): N 121.886 121.886 121.031 0.855 RESID 141 (D): CA 54.736 54.736 53.492 1.244 RESID 141 (D): CB 41.305 41.305 43.386 -2.081 RESID 142 (L): N 127.676 127.676 125.361 2.315 RESID 142 (L): CA 50.955 50.955 52.778 -1.823 RESID 142 (L): CB 42.343 42.343 43.531 -1.188 RESID 144 (F): N 114.466 114.466 121.012 -6.546 RESID 144 (F): CA 55.543 55.543 54.905 0.638 RESID 144 (F): CB 40.581 40.581 40.892 -0.311 RESID 145 (K): N 121.343 121.343 120.068 1.275 RESID 145 (K): CA 53.043 53.043 54.670 -1.627 RESID 145 (K): CB 33.804 33.804 34.234 -0.430 RESID 146 (K): N 123.398 123.398 118.548 4.850 RESID 146 (K): CA 57.883 57.883 56.481 1.402 RESID 146 (K): CB 32.008 32.008 32.154 -0.146 RESID 148 (E): N 121.385 121.385 120.602 0.783 RESID 148 (E): CA 56.867 56.867 53.985 2.882 RESID 148 (E): CB 31.649 31.649 32.660 -1.011 RESID 149 (I): N 120.191 120.191 123.150 -2.959 RESID 149 (I): CA 58.621 58.621 60.377 -1.756 RESID 149 (I): CB 36.952 36.952 39.077 -2.125 RESID 150 (L): N 126.835 126.835 123.652 3.183 RESID 150 (L): CA 51.967 51.967 52.813 -0.846 RESID 150 (L): CB 44.182 44.182 46.011 -1.829 RESID 152 (I): N 125.048 125.048 128.108 -3.060 RESID 152 (I): CA 58.331 58.331 60.181 -1.850 RESID 152 (I): CB 34.093 34.093 34.662 -0.569 RESID 154 (E): N 117.382 117.382 117.070 0.312 RESID 154 (E): CA 55.289 55.289 54.325 0.964 RESID 154 (E): CB 32.842 32.842 32.333 0.509 RESID 155 (K): N 121.274 121.274 123.811 -2.537 RESID 155 (K): CA 53.022 53.022 52.547 0.475 RESID 155 (K): CB 32.663 32.663 33.010 -0.347 RESID 157 (E): CA 53.785 53.785 54.796 -1.011 RESID 157 (E): CB 32.685 32.685 30.857 1.828 RESID 158 (E): N 117.530 117.530 119.808 -2.278 RESID 158 (E): CA 59.044 59.044 59.414 -0.370 RESID 158 (E): CB 29.706 29.706 30.043 -0.337 RESID 159 (Q): N 110.990 110.990 116.447 -5.457 RESID 159 (Q): CA 54.942 54.942 55.681 -0.739 RESID 159 (Q): CB 28.572 28.572 28.604 -0.032 RESID 160 (W): N 120.001 120.001 120.111 -0.110 RESID 160 (W): CA 56.175 56.175 56.459 -0.284 RESID 160 (W): CB 31.796 31.796 32.361 -0.565 RESID 161 (W): N 120.704 120.704 121.871 -1.167 RESID 161 (W): CA 51.889 51.889 54.548 -2.659 RESID 161 (W): CB 32.772 32.772 32.545 0.226 RESID 162 (S): N 115.780 115.780 118.647 -2.867 RESID 162 (S): CA 57.011 57.011 57.575 -0.564 RESID 162 (S): CB 63.948 63.948 62.895 1.053 RESID 163 (A): N 130.675 130.675 128.420 2.255 RESID 163 (A): CA 50.029 50.029 50.293 -0.264 RESID 163 (A): CB 25.500 25.500 22.010 3.490 RESID 164 (R): N 117.594 117.594 118.480 -0.886 RESID 164 (R): CA 52.975 52.975 53.776 -0.801 RESID 164 (R): CB 34.260 34.260 31.837 2.424 RESID 165 (N): N 123.886 123.886 121.956 1.930 RESID 165 (N): CA 50.332 50.332 53.213 -2.881 RESID 165 (N): CB 39.487 39.487 39.950 -0.463 RESID 166 (K): N 118.469 118.469 121.436 -2.967 RESID 166 (K): CA 58.430 58.430 58.209 0.221 RESID 166 (K): CB 30.918 30.918 32.228 -1.310 RESID 167 (D): N 118.177 118.177 113.889 4.288 RESID 167 (D): CA 54.212 54.212 53.751 0.461 RESID 167 (D): CB 41.178 41.178 41.154 0.024 RESID 168 (G): N 107.922 107.922 109.071 -1.149 RESID 168 (G): CA 44.783 44.783 45.183 -0.400 RESID 169 (R): N 124.284 124.284 122.900 1.384 RESID 169 (R): CA 56.106 56.106 55.539 0.567 RESID 169 (R): CB 29.648 29.648 33.915 -4.267 RESID 171 (G): N 112.491 112.491 114.203 -1.712 RESID 171 (G): CA 45.361 45.361 44.354 1.007 RESID 172 (M): N 117.288 117.288 120.504 -3.216 RESID 172 (M): CA 53.536 53.536 54.624 -1.088 RESID 172 (M): CB 30.838 30.838 33.414 -2.576 RESID 173 (I): N 113.348 113.348 119.540 -6.192 RESID 173 (I): CA 56.284 56.284 57.684 -1.400 RESID 173 (I): CB 40.870 40.870 40.809 0.061 RESID 174 (P): CA 66.290 66.290 60.863 5.427 RESID 174 (P): CB 28.993 28.993 30.933 -1.940 RESID 175 (V): N 127.997 127.997 122.931 5.066 RESID 175 (V): CA 59.356 59.356 67.043 -7.688 RESID 177 (Y): N 115.832 115.832 116.391 -0.559 RESID 177 (Y): CA 56.756 56.756 56.719 0.037 RESID 177 (Y): CB 37.507 37.507 39.555 -2.048 RESID 178 (V): N 111.416 111.416 113.153 -1.737 RESID 178 (V): CA 58.307 58.307 59.020 -0.713 RESID 178 (V): CB 34.602 34.602 35.283 -0.681 RESID 179 (E): N 118.608 118.608 119.676 -1.068 RESID 179 (E): CA 53.114 53.114 53.711 -0.597 RESID 179 (E): CB 32.712 32.712 34.373 -1.661 RESID 180 (K): N 124.230 124.230 121.253 2.977 RESID 180 (K): CA 57.318 57.318 55.536 1.782 RESID 180 (K): CB 31.675 31.675 33.040 -1.365 RESID 181 (L): N 125.291 125.291 124.162 1.129 RESID 181 (L): CA 54.470 54.470 56.208 -1.738 RESID 181 (L): CB 41.625 41.625 43.261 -1.636 RESID 182 (V): N 123.378 123.378 119.226 4.152 RESID 182 (V): CA 61.613 61.613 61.570 0.043 RESID 182 (V): CB 32.085 32.085 31.021 1.063 RESID 183 (R): N 125.862 125.862 127.584 -1.722 RESID 183 (R): CA 57.801 57.801 56.188 1.613 RESID 183 (R): CB 30.091 30.091 32.072 -1.981 RESID 185 (S): N 116.511 116.511 120.837 -4.326 RESID 185 (S): CA 58.428 58.428 56.620 1.808 RESID 185 (S): CB 69.737 69.737 62.779 6.958 RESID 190 (H): CA 54.229 54.229 55.550 -1.321 RESID 190 (H): CB 35.112 35.112 28.216 6.896 RESID 191 (G): N 109.535 109.535 114.086 -4.551 RESID 191 (G): CA 45.227 45.227 44.858 0.369 RESID 192 (N): N 118.891 118.891 118.287 0.604 RESID 192 (N): HA 4.312 4.312 4.647 -0.335 RESID 192 (N): CA 57.787 57.787 52.474 5.312 RESID 193 (R): N 120.781 120.781 120.968 -0.187 RESID 197 (S): HA 4.382 4.382 4.573 -0.191 RESID 197 (S): CA 58.661 58.661 58.626 0.035 RESID 197 (S): CB 62.966 62.966 63.602 -0.636 RESID 198 (Y): N 121.459 121.459 121.624 -0.165 RESID 198 (Y): HA 4.544 4.544 4.810 -0.266 RESID 198 (Y): CA 58.061 58.061 57.300 0.761 RESID 198 (Y): CB 38.732 38.732 39.941 -1.209 RESID 199 (G): N 110.072 110.072 112.411 -2.339 RESID 199 (G): CA 45.218 45.218 44.970 0.248 RESID 200 (I): N 121.539 121.539 124.865 -3.326 RESID 200 (I): CA 58.102 58.102 58.852 -0.750 RESID 200 (I): CB 37.760 37.760 38.972 -1.212 RESID 201 (P): CA 53.893 53.893 62.465 -8.572 RESID 201 (P): CB 29.042 29.042 31.883 -2.841 RESID 202 (E): N 122.461 122.461 126.001 -3.540 RESID 202 (E): CA 62.490 62.490 54.510 7.980 RESID 202 (E): CB 31.170 31.170 28.323 2.848 RESID 203 (P): CA 62.803 62.803 64.498 -1.695 RESID 203 (P): CB 31.220 31.220 31.390 -0.170 RESID 204 (A): N 123.314 123.314 119.002 4.312 RESID 204 (A): HA 4.182 4.182 4.164 0.018 RESID 204 (A): CA 52.675 52.675 53.488 -0.813 RESID 204 (A): CB 19.451 19.451 18.566 0.885 RESID 205 (H): N 117.874 117.874 117.960 -0.086 RESID 209 (Q): N 119.785 119.785 120.507 -0.722 RESID 209 (Q): CA 61.474 61.474 54.672 6.802 RESID 209 (Q): CB 32.039 32.039 28.656 3.383 RESID 210 (P): HA 4.338 4.338 4.419 -0.081 RESID 210 (P): CA 63.538 63.538 63.513 0.025 RESID 211 (Q): N 119.284 119.284 114.448 4.836 RESID 211 (Q): HA 4.377 4.377 4.029 0.348 RESID 211 (Q): CA 55.859 55.859 56.557 -0.698 RESID 211 (Q): CB 29.577 29.577 28.669 0.908 RESID 212 (T): CB 69.890 69.890 70.085 -0.195 RESID 213 (T): N 108.487 108.487 125.496 -17.009 RESID 213 (T): CA 61.236 61.236 63.320 -2.084 RESID 213 (T): CB 69.091 69.091 68.266 0.826 RESID 214 (T): N 119.432 119.432 116.576 2.856 RESID 214 (T): CA 59.425 59.425 62.349 -2.924 RESID 214 (T): CB 69.251 69.251 68.712 0.539 RESID 215 (P): HA 4.361 4.361 4.521 -0.160 RESID 215 (P): CA 63.320 63.320 62.458 0.862 RESID 215 (P): CB 31.918 31.918 32.091 -0.173 RESID 216 (L): N 121.605 121.605 121.365 0.240 RESID 216 (L): CA 52.203 52.203 53.719 -1.516 RESID 216 (L): CB 42.451 42.451 41.025 1.426 RESID 217 (P): HA 4.398 4.398 4.404 -0.006 RESID 217 (P): CA 62.984 62.984 62.958 0.026 RESID 217 (P): CB 31.968 31.968 32.095 -0.127 RESID 218 (A): N 124.044 124.044 124.977 -0.933 RESID 218 (A): HA 4.309 4.309 4.202 0.107 RESID 218 (A): CA 52.379 52.379 52.330 0.049 RESID 218 (A): CB 19.245 19.245 17.730 1.515 RESID 219 (V): N 118.897 118.897 121.560 -2.663 RESID 219 (V): HA 4.142 4.142 4.063 0.079 RESID 219 (V): CA 62.102 62.102 63.547 -1.445 RESID 219 (V): CB 32.923 32.923 32.377 0.546 RESID 220 (S): N 119.045 119.045 115.568 3.477 RESID 220 (S): HA 4.435 4.435 4.656 -0.221 RESID 220 (S): CA 58.436 58.436 58.128 0.308 RESID 220 (S): CB 63.938 63.938 64.370 -0.432 RESID 221 (G): N 110.998 110.998 112.475 -1.477 RESID 221 (G): CA 45.286 45.286 44.850 0.436 RESID 222 (S): N 115.516 115.516 118.798 -3.282 RESID 222 (S): HA 4.763 4.763 4.840 -0.077 RESID 222 (S): CA 56.407 56.407 55.396 1.011 RESID 222 (S): CB 64.090 64.090 64.077 0.013 RESID 223 (P): HA 4.417 4.417 4.731 -0.314 RESID 223 (P): CA 63.805 63.805 61.944 1.861 RESID 223 (P): CB 32.081 32.081 32.730 -0.648 RESID 224 (G): N 109.177 109.177 106.971 2.206 RESID 224 (G): CA 45.182 45.182 44.645 0.537 RESID 225 (A): N 123.624 123.624 122.398 1.226 RESID 225 (A): CA 51.878 51.878 53.365 -1.488 RESID 225 (A): CB 19.169 19.169 19.165 0.004 RESID 226 (A): N 123.209 123.209 119.681 3.528 RESID 226 (A): HA 4.350 4.350 3.900 0.450 RESID 226 (A): CA 52.535 52.535 53.695 -1.160 RESID 226 (A): CB 19.171 19.171 17.637 1.534 RESID 227 (I): N 120.082 120.082 118.176 1.906 RESID 227 (I): HA 4.177 4.177 4.049 0.128 RESID 227 (I): CA 61.018 61.018 62.216 -1.198 RESID 227 (I): CB 38.872 38.872 38.047 0.825 RESID 228 (T): N 117.201 117.201 119.166 -1.965 RESID 228 (T): HA 4.187 4.187 4.654 -0.467 RESID 228 (T): CA 57.639 57.639 59.968 -2.329 RESID 228 (T): CB 69.945 69.945 68.626 1.319 RESID 229 (P): HA 4.409 4.409 4.800 -0.391 RESID 229 (P): CA 62.815 62.815 62.955 -0.140 RESID 229 (P): CB 32.179 32.179 30.558 1.621 RESID 230 (L): N 123.595 123.595 120.670 2.925 RESID 230 (L): HA 4.595 4.595 4.648 -0.053 RESID 230 (L): CA 53.030 53.030 55.467 -2.437 RESID 230 (L): CB 41.725 41.725 41.727 -0.002 RESID 231 (P): HA 4.424 4.424 4.605 -0.181 RESID 231 (P): CA 63.144 63.144 63.331 -0.188 RESID 231 (P): CB 32.082 32.082 31.992 0.090 RESID 232 (S): N 115.140 115.140 114.374 0.766 RESID 232 (S): HA 4.492 4.492 4.690 -0.198 RESID 232 (S): CA 58.152 58.152 56.631 1.521 RESID 232 (S): CB 64.017 64.017 64.139 -0.122 RESID 233 (T): N 115.138 115.138 115.799 -0.661 RESID 233 (T): HA 4.403 4.403 4.414 -0.011 RESID 233 (T): CA 61.889 61.889 63.134 -1.245 RESID 233 (T): CB 69.451 69.451 69.169 0.281 RESID 234 (Q): N 122.022 122.022 123.912 -1.890 RESID 234 (Q): HA 4.295 4.295 4.146 0.149 RESID 234 (Q): CA 56.382 56.382 56.717 -0.335 RESID 234 (Q): CB 29.506 29.506 28.972 0.534 RESID 235 (N): N 119.590 119.590 117.574 2.016 RESID 235 (N): HA 4.775 4.775 4.556 0.219 RESID 235 (N): CA 53.191 53.191 53.016 0.175 RESID 235 (N): CB 39.307 39.307 37.995 1.312 RESID 236 (G): N 109.407 109.407 109.362 0.045 RESID 236 (G): CA 44.727 44.727 44.058 0.669 RESID 237 (P): HA 4.398 4.398 4.293 0.105 RESID 237 (P): CA 62.860 62.860 62.427 0.433 RESID 237 (P): CB 32.417 32.417 32.562 -0.145 RESID 238 (V): N 120.579 120.579 119.625 0.954 RESID 238 (V): HA 4.195 4.195 4.201 -0.006 RESID 238 (V): CA 61.173 61.173 62.391 -1.218 RESID 238 (V): CB 34.301 34.301 32.538 1.762 RESID 239 (F): N 123.541 123.541 128.301 -4.760 RESID 239 (F): HA 5.488 5.488 5.154 0.334 RESID 239 (F): CA 57.022 57.022 55.935 1.087 RESID 239 (F): CB 42.509 42.509 41.949 0.560 RESID 240 (A): N 120.910 120.910 129.562 -8.652 RESID 240 (A): HA 5.246 5.246 4.750 0.496 RESID 240 (A): CA 50.223 50.223 50.149 0.074 RESID 240 (A): CB 23.672 23.672 22.922 0.750 RESID 241 (K): N 121.243 121.243 120.892 0.351 RESID 241 (K): HA 5.381 5.381 5.118 0.263 RESID 241 (K): CA 53.648 53.648 53.993 -0.345 RESID 241 (K): CB 35.387 35.387 35.335 0.052 RESID 242 (A): N 126.865 126.865 129.821 -2.956 RESID 242 (A): HA 4.777 4.777 4.636 0.141 RESID 242 (A): CA 52.722 52.722 51.683 1.039 RESID 242 (A): CB 19.246 19.246 18.887 0.359 RESID 243 (I): N 118.787 118.787 120.867 -2.080 RESID 243 (I): HA 4.454 4.454 4.034 0.420 RESID 243 (I): CA 60.613 60.613 62.442 -1.829 RESID 243 (I): CB 39.232 39.232 37.953 1.279 RESID 244 (Q): N 121.635 121.635 118.474 3.161 RESID 244 (Q): HA 4.283 4.283 4.644 -0.361 RESID 244 (Q): CA 54.750 54.750 54.354 0.396 RESID 244 (Q): CB 32.262 32.262 32.833 -0.571 RESID 245 (K): N 124.348 124.348 117.753 6.595 RESID 245 (K): HA 3.962 3.962 4.568 -0.606 RESID 245 (K): CA 56.413 56.413 55.310 1.103 RESID 245 (K): CB 33.822 33.822 34.755 -0.933 RESID 246 (R): N 127.188 127.188 120.079 7.109 RESID 246 (R): HA 4.662 4.662 4.639 0.023 RESID 246 (R): CA 56.006 56.006 55.928 0.078 RESID 246 (R): CB 32.987 32.987 33.609 -0.622 RESID 247 (V): HA 4.518 4.518 4.598 -0.080 RESID 247 (V): CA 59.559 59.559 58.154 1.405 RESID 248 (P): HA 4.329 4.329 4.584 -0.255 RESID 248 (P): CA 62.064 62.064 62.757 -0.693 RESID 248 (P): CB 33.002 33.002 30.551 2.451 RESID 249 (C): HA 4.260 4.260 4.366 -0.106 RESID 249 (C): CA 55.886 55.886 57.128 -1.242 RESID 249 (C): CB 34.146 34.146 29.526 4.620 RESID 250 (A): HA 3.927 3.927 4.114 -0.187 RESID 250 (A): CA 54.881 54.881 54.478 0.403 RESID 250 (A): CB 18.442 18.442 18.728 -0.286 RESID 251 (Y): N 110.680 110.680 111.584 -0.904 RESID 251 (Y): HA 4.490 4.490 4.814 -0.324 RESID 251 (Y): CA 56.770 56.770 56.059 0.711 RESID 251 (Y): CB 37.208 37.208 38.556 -1.348 RESID 252 (D): N 121.861 121.861 121.583 0.278 RESID 252 (D): HA 4.760 4.760 4.774 -0.014 RESID 252 (D): CA 52.807 52.807 53.632 -0.825 RESID 252 (D): CB 40.449 40.449 40.282 0.167 RESID 253 (K): N 123.166 123.166 119.930 3.236 RESID 253 (K): HA 4.265 4.265 4.075 0.190 RESID 253 (K): CA 57.598 57.598 58.383 -0.785 RESID 253 (K): CB 32.102 32.102 32.573 -0.471 RESID 254 (T): N 108.359 108.359 109.811 -1.452 RESID 254 (T): HA 4.514 4.514 4.399 0.115 RESID 254 (T): CA 61.588 61.588 60.598 0.990 RESID 254 (T): CB 69.820 69.820 68.130 1.690 RESID 255 (A): N 124.773 124.773 124.191 0.582 RESID 255 (A): HA 4.511 4.511 4.935 -0.424 RESID 255 (A): CA 51.921 51.921 50.680 1.241 RESID 255 (A): CB 20.296 20.296 19.952 0.344 RESID 256 (L): N 124.291 124.291 124.806 -0.515 RESID 256 (L): HA 4.328 4.328 4.488 -0.160 RESID 256 (L): CA 54.102 54.102 54.238 -0.136 RESID 256 (L): CB 44.665 44.665 43.573 1.092 RESID 257 (A): N 129.605 129.605 128.520 1.085 RESID 257 (A): HA 4.446 4.446 4.722 -0.276 RESID 257 (A): CA 51.731 51.731 51.445 0.286 RESID 257 (A): CB 19.140 19.140 19.261 -0.121 RESID 258 (L): N 119.314 119.314 125.148 -5.834 RESID 258 (L): HA 4.783 4.783 4.699 0.084 RESID 258 (L): CA 53.748 53.748 53.916 -0.168 RESID 258 (L): CB 46.415 46.415 46.103 0.312 RESID 259 (E): N 123.840 123.840 119.589 4.251 RESID 259 (E): HA 4.437 4.437 4.610 -0.173 RESID 259 (E): CA 53.556 53.556 54.236 -0.680 RESID 259 (E): CB 31.199 31.199 33.999 -2.800 RESID 260 (V): N 122.142 122.142 120.987 1.155 RESID 260 (V): HA 2.925 2.925 4.000 -1.075 RESID 260 (V): CA 65.971 65.971 63.536 2.435 RESID 260 (V): CB 30.788 30.788 31.893 -1.105 RESID 261 (G): N 116.007 116.007 117.202 -1.195 RESID 261 (G): CA 44.670 44.670 44.971 -0.302 RESID 262 (D): N 121.962 121.962 120.596 1.366 RESID 262 (D): HA 4.410 4.410 4.900 -0.490 RESID 262 (D): CA 55.989 55.989 53.453 2.536 RESID 262 (D): CB 41.819 41.819 42.895 -1.076 RESID 263 (I): N 121.474 121.474 121.748 -0.274 RESID 263 (I): HA 4.691 4.691 4.353 0.338 RESID 263 (I): CA 60.106 60.106 60.059 0.046 RESID 263 (I): CB 36.987 36.987 37.969 -0.982 RESID 264 (V): N 128.739 128.739 128.843 -0.104 RESID 264 (V): HA 4.338 4.338 4.261 0.077 RESID 264 (V): CA 60.119 60.119 61.069 -0.950 RESID 264 (V): CB 34.541 34.541 32.222 2.319 RESID 265 (K): N 128.128 128.128 129.608 -1.480 RESID 265 (K): HA 4.343 4.343 4.547 -0.204 RESID 265 (K): CA 55.549 55.549 55.986 -0.437 RESID 265 (K): CB 33.148 33.148 32.328 0.820 RESID 266 (V): N 129.602 129.602 127.671 1.931 RESID 266 (V): HA 4.316 4.316 4.524 -0.208 RESID 266 (V): CA 63.648 63.648 61.908 1.740 RESID 266 (V): CB 31.499 31.499 33.101 -1.602 RESID 267 (T): N 120.014 120.014 124.339 -4.325 RESID 267 (T): HA 4.297 4.297 4.457 -0.160 RESID 267 (T): CA 62.574 62.574 63.670 -1.096 RESID 267 (T): CB 68.707 68.707 69.410 -0.703 RESID 268 (R): N 120.869 120.869 123.802 -2.933 RESID 268 (R): HA 4.257 4.257 4.605 -0.348 RESID 268 (R): CA 57.117 57.117 55.106 2.011 RESID 268 (R): CB 33.829 33.829 31.788 2.041 RESID 269 (M): N 125.443 125.443 125.418 0.025 RESID 269 (M): HA 3.196 3.196 4.501 -1.305 RESID 269 (M): CA 53.970 53.970 55.264 -1.294 RESID 269 (M): CB 32.676 32.676 33.929 -1.253 RESID 270 (N): N 119.118 119.118 122.381 -3.263 RESID 270 (N): HA 4.634 4.634 4.748 -0.114 RESID 270 (N): CA 53.644 53.644 54.509 -0.865 RESID 270 (N): CB 39.845 39.845 38.750 1.095 RESID 271 (I): N 122.517 122.517 114.577 7.940 RESID 271 (I): HA 4.108 4.108 3.699 0.409 RESID 271 (I): CA 62.604 62.604 64.104 -1.500 RESID 271 (I): CB 38.198 38.198 36.681 1.516 RESID 272 (N): HA 4.527 4.527 4.604 -0.077 RESID 272 (N): CA 53.225 53.225 55.133 -1.908 RESID 272 (N): CB 37.565 37.565 38.822 -1.258 RESID 273 (G): N 107.075 107.075 105.576 1.499 RESID 273 (G): CA 45.635 45.635 44.942 0.693 RESID 274 (Q): N 120.689 120.689 122.503 -1.814 RESID 274 (Q): HA 4.551 4.551 4.299 0.252 RESID 274 (Q): CA 54.556 54.556 55.781 -1.225 RESID 274 (Q): CB 28.572 28.572 29.295 -0.723 RESID 275 (W): N 125.527 125.527 125.465 0.062 RESID 275 (W): HA 4.853 4.853 4.987 -0.134 RESID 275 (W): CA 54.454 54.454 53.225 1.229 RESID 275 (W): CB 32.069 32.069 31.108 0.961 RESID 276 (E): N 119.052 119.052 122.949 -3.897 RESID 276 (E): HA 5.190 5.190 5.388 -0.198 RESID 276 (E): CA 54.288 54.288 55.025 -0.737 RESID 276 (E): CB 33.643 33.643 32.365 1.278 RESID 277 (G): N 111.446 111.446 113.413 -1.967 RESID 277 (G): CA 46.723 46.723 43.968 2.755 RESID 278 (E): N 117.774 117.774 123.721 -5.947 RESID 278 (E): HA 5.761 5.761 5.234 0.527 RESID 278 (E): CA 54.131 54.131 55.052 -0.921 RESID 278 (E): CB 34.534 34.534 31.811 2.723 RESID 279 (V): N 123.844 123.844 127.125 -3.281 RESID 279 (V): HA 4.457 4.457 4.195 0.262 RESID 279 (V): CA 61.400 61.400 62.937 -1.537 RESID 279 (V): CB 34.674 34.674 33.025 1.649 RESID 280 (N): N 126.059 126.059 119.432 6.627 RESID 280 (N): HA 4.426 4.426 4.780 -0.354 RESID 280 (N): CA 54.415 54.415 52.360 2.055 RESID 280 (N): CB 37.888 37.888 37.223 0.665 RESID 281 (G): N 104.651 104.651 110.315 -5.664 RESID 281 (G): CA 45.638 45.638 45.839 -0.201 RESID 282 (R): N 122.578 122.578 119.860 2.718 RESID 282 (R): HA 4.587 4.587 4.549 0.038 RESID 282 (R): CA 55.271 55.271 54.861 0.410 RESID 282 (R): CB 31.757 31.757 32.490 -0.733 RESID 283 (K): N 121.650 121.650 127.067 -5.417 RESID 283 (K): HA 5.564 5.564 5.386 0.178 RESID 283 (K): CA 54.693 54.693 55.187 -0.494 RESID 283 (K): CB 36.040 36.040 34.323 1.717 RESID 284 (G): CA 46.011 46.011 44.220 1.791 RESID 285 (L): N 119.679 119.679 120.307 -0.628 RESID 285 (L): HA 5.718 5.718 5.585 0.133 RESID 285 (L): CA 53.656 53.656 53.893 -0.237 RESID 285 (L): CB 44.813 44.813 44.213 0.600 RESID 286 (F): N 118.836 118.836 117.607 1.229 RESID 286 (F): HA 4.991 4.991 5.081 -0.090 RESID 286 (F): CA 55.362 55.362 54.953 0.409 RESID 286 (F): CB 38.787 38.787 40.294 -1.507 RESID 287 (P): HA 4.757 4.757 4.931 -0.174 RESID 287 (P): CA 61.416 61.416 61.620 -0.204 RESID 287 (P): CB 31.718 31.718 32.028 -0.309 RESID 288 (F): HA 3.384 3.384 3.696 -0.312 RESID 288 (F): CA 59.474 59.474 60.039 -0.565 RESID 288 (F): CB 34.987 34.987 37.242 -2.255 RESID 289 (T): N 107.955 107.955 110.677 -2.722 RESID 289 (T): HA 3.589 3.589 3.714 -0.125 RESID 289 (T): CA 62.243 62.243 63.942 -1.699 RESID 289 (T): CB 69.485 69.485 67.706 1.779 RESID 290 (H): N 119.228 119.228 118.606 0.622 RESID 290 (H): HA 4.196 4.196 4.769 -0.573 RESID 290 (H): CA 57.635 57.635 56.621 1.014 RESID 290 (H): CB 30.329 30.329 31.904 -1.575 RESID 291 (V): N 110.180 110.180 113.489 -3.309 RESID 291 (V): HA 5.432 5.432 4.937 0.495 RESID 291 (V): CA 58.301 58.301 59.205 -0.904 RESID 291 (V): CB 36.124 36.124 35.045 1.079 RESID 292 (K): N 119.426 119.426 121.010 -1.584 RESID 292 (K): HA 4.857 4.857 4.803 0.054 RESID 292 (K): CA 54.647 54.647 53.518 1.129 RESID 292 (K): CB 36.066 36.066 36.603 -0.537 RESID 293 (I): N 128.690 128.690 123.242 5.448 RESID 293 (I): HA 4.509 4.509 4.227 0.282 RESID 293 (I): CA 62.563 62.563 60.607 1.956 RESID 293 (I): CB 38.076 38.076 36.189 1.887 RESID 294 (F): N 126.639 126.639 127.618 -0.979 RESID 294 (F): HA 4.898 4.898 4.873 0.025 RESID 294 (F): CA 56.335 56.335 55.595 0.740 RESID 294 (F): CB 41.872 41.872 41.143 0.729 RESID 295 (D): N 122.972 122.972 122.257 0.715 RESID 295 (D): HA 4.980 4.980 4.862 0.118 RESID 295 (D): CA 51.109 51.109 52.225 -1.116 RESID 295 (D): CB 42.157 42.157 40.814 1.343 RESID 296 (P): HA 4.415 4.415 4.426 -0.011 RESID 296 (P): CA 63.547 63.547 64.617 -1.070 RESID 296 (P): CB 32.118 32.118 32.585 -0.467 RESID 297 (Q): N 120.700 120.700 115.994 4.706 RESID 297 (Q): HA 4.274 4.274 4.577 -0.303 RESID 297 (Q): CA 56.427 56.427 55.409 1.018 RESID 297 (Q): CB 29.292 29.292 28.639 0.653 RESID 298 (N): HA 4.987 4.987 4.883 0.104 RESID 298 (N): CA 50.948 50.948 54.227 -3.279 RESID 299 (P): CA 63.406 63.406 64.327 -0.921 RESID 299 (P): CB 31.421 31.421 31.695 -0.274 RESID 300 (D): N 119.529 119.529 118.252 1.277 RESID 300 (D): CA 54.178 54.178 52.788 1.390 RESID 300 (D): CB 40.661 40.661 43.643 -2.982 RESID 301 (E): N 120.443 120.443 115.510 4.933 RESID 301 (E): CA 56.188 56.188 55.733 0.455 RESID 301 (E): CB 29.507 29.507 30.558 -1.051 N HA C CA CB H RESID 3 (S): ----- 0.382 ----- -1.562 1.701 ----- RESID 4 (A): -2.402 0.081 ----- 0.313 0.712 ----- RESID 5 (R): -5.138 -0.076 ----- 0.875 -0.293 ----- RESID 6 (F): -5.351 -0.127 ----- 0.509 -1.221 ----- RESID 7 (D): -1.926 0.221 ----- -2.241 1.038 ----- RESID 8 (S): ----- -0.495 ----- 2.587 ----- ----- RESID 9 (S): -2.982 -0.129 ----- 0.990 0.020 ----- RESID 10 (D): -3.017 0.145 ----- -2.722 -1.906 ----- RESID 11 (R): -0.783 ----- ----- -0.543 -0.477 ----- RESID 12 (S): 0.197 0.419 ----- 1.038 -0.254 ----- RESID 13 (A): -0.866 -0.092 ----- -0.229 -0.608 ----- RESID 14 (W): -4.591 0.082 ----- -0.218 1.664 ----- RESID 15 (Y): -1.935 0.489 ----- -1.408 -1.380 ----- RESID 16 (M): 0.639 0.135 ----- -0.088 9.434 ----- RESID 17 (G): -3.311 ----- ----- 0.263 ----- ----- RESID 18 (P): ----- 0.204 ----- 0.034 -1.539 ----- RESID 19 (V): 1.747 -0.282 ----- 1.757 -1.529 ----- RESID 20 (S): 10.565 -0.165 ----- 0.513 2.120 ----- RESID 21 (R): -0.133 ----- ----- -0.502 0.222 ----- RESID 22 (Q): -1.152 -0.080 ----- 0.030 1.107 ----- RESID 23 (E): 2.144 0.007 ----- 0.076 2.682 ----- RESID 24 (A): 0.665 -0.258 ----- 0.522 -0.157 ----- RESID 25 (Q): -0.157 -0.151 ----- 1.412 0.154 ----- RESID 26 (T): 3.204 -0.277 ----- 2.525 0.035 ----- RESID 27 (R): 0.227 -0.343 ----- 1.665 -1.599 ----- RESID 28 (L): -3.914 -0.231 ----- 1.761 1.952 ----- RESID 29 (Q): 2.356 -0.372 ----- 1.484 -1.339 ----- RESID 30 (G): 9.342 ----- ----- 0.692 ----- ----- RESID 31 (Q): -2.950 0.153 ----- -3.139 -0.376 ----- RESID 32 (R): 6.991 -0.962 ----- 1.901 -2.462 ----- RESID 33 (H): -2.168 -0.118 ----- -0.037 -1.754 ----- RESID 34 (G): -2.248 ----- ----- 0.940 ----- ----- RESID 35 (M): 5.101 -0.235 ----- 0.822 -2.488 ----- RESID 36 (F): 6.438 0.117 ----- 0.456 2.262 ----- RESID 37 (L): -2.155 -0.440 ----- 0.822 -1.022 ----- RESID 38 (V): -2.172 0.899 ----- -0.285 0.477 ----- RESID 39 (R): -2.453 0.675 ----- -0.822 1.655 ----- RESID 40 (D): -0.230 -0.421 ----- 0.421 -0.607 ----- RESID 41 (S): -7.936 -0.200 ----- -0.798 -0.208 ----- RESID 42 (S): 11.713 -0.471 ----- 2.493 -0.134 ----- RESID 43 (T): ----- -0.226 ----- 0.105 -0.177 ----- RESID 44 (C): ----- 0.255 ----- -3.889 11.478 ----- RESID 45 (P): ----- -0.047 ----- 0.243 1.492 ----- RESID 46 (G): 0.595 ----- ----- 0.388 ----- ----- RESID 47 (D): 1.317 0.038 ----- 1.276 -1.902 ----- RESID 48 (Y): 2.252 -0.089 ----- 0.812 0.027 ----- RESID 49 (V): -2.306 0.208 ----- -0.215 1.259 ----- RESID 50 (L): -1.717 0.051 ----- -0.586 1.799 ----- RESID 51 (S): 2.182 0.212 ----- 1.694 0.660 ----- RESID 52 (V): -3.080 0.232 ----- -0.750 1.567 ----- RESID 53 (S): -0.884 -0.045 ----- 0.447 -1.025 ----- RESID 54 (E): 4.657 0.153 ----- 1.631 -0.567 ----- RESID 55 (N): 2.004 0.054 ----- 0.447 0.198 ----- RESID 56 (S): 3.819 0.269 ----- 0.271 -0.521 ----- RESID 57 (R): 3.323 0.593 ----- 0.132 -0.588 ----- RESID 58 (V): -4.188 0.229 ----- 0.902 3.502 ----- RESID 59 (S): 0.441 0.393 ----- -1.462 3.067 ----- RESID 60 (H): -4.820 0.237 ----- 0.162 3.474 ----- RESID 61 (Y): 0.707 -0.097 ----- 0.827 1.639 ----- RESID 62 (I): 1.563 -0.317 ----- 0.177 -0.918 ----- RESID 63 (I): -0.188 0.021 ----- -0.495 -0.212 ----- RESID 64 (N): -2.729 -0.307 ----- 1.090 0.114 ----- RESID 65 (S): 1.648 0.230 ----- -0.140 -0.543 ----- RESID 66 (L): -1.772 0.018 ----- 0.383 0.199 ----- RESID 68 (N): ----- -0.188 ----- 0.513 -1.522 ----- RESID 69 (R): -2.722 0.043 ----- 0.175 -0.104 ----- RESID 70 (R): 0.084 -0.604 ----- 1.871 -1.505 ----- RESID 71 (F): -3.167 -0.143 ----- 0.885 2.595 ----- RESID 72 (K): -3.127 0.530 ----- -0.252 2.937 ----- RESID 73 (I): -4.480 0.151 ----- -1.110 2.383 ----- RESID 74 (G): -0.835 ----- ----- 2.165 ----- ----- RESID 75 (D): 5.954 0.634 ----- -2.857 1.226 ----- RESID 76 (Q): -1.605 ----- ----- -1.000 3.441 ----- RESID 77 (E): -1.335 ----- ----- -0.937 2.706 ----- RESID 78 (F): -4.982 0.033 ----- 0.216 4.417 ----- RESID 79 (D): 0.562 0.052 ----- -0.389 0.528 ----- RESID 80 (H): -2.390 -0.030 ----- -0.596 1.155 ----- RESID 81 (L): 0.066 -0.295 ----- -1.278 -0.365 ----- RESID 82 (P): ----- -0.078 ----- 1.772 0.010 ----- RESID 83 (A): 4.856 -0.280 ----- 0.945 -0.416 ----- RESID 84 (L): 6.675 -1.220 ----- 1.193 1.478 ----- RESID 85 (L): -1.074 -0.493 ----- -0.113 0.140 ----- RESID 86 (E): 0.072 -0.567 ----- 1.383 -0.348 ----- RESID 87 (F): 2.581 -0.309 ----- 3.237 -0.898 ----- RESID 88 (Y): -3.845 0.984 ----- 2.043 -1.100 ----- RESID 89 (K): -1.107 0.410 ----- 0.911 2.530 ----- RESID 90 (I): -1.684 -0.076 ----- 0.891 3.075 ----- RESID 91 (H): -3.014 -0.111 ----- -0.602 -3.411 ----- RESID 92 (Y): 2.730 -0.150 ----- 0.166 3.382 ----- RESID 93 (L): 1.731 -0.414 ----- 0.329 -3.290 ----- RESID 94 (D): 2.911 0.138 ----- 1.898 1.218 ----- RESID 95 (T): -8.731 0.410 ----- -4.213 2.379 ----- RESID 96 (T): -0.056 0.306 ----- 0.014 0.025 ----- RESID 97 (T): 0.158 ----- ----- 0.638 0.305 ----- RESID 98 (L): -4.987 0.109 ----- -0.379 0.622 ----- RESID 99 (I): -0.038 0.213 ----- 0.416 1.498 ----- RESID 100 (E): -2.941 ----- ----- -0.605 -2.107 ----- RESID 101 (P): ----- 1.253 ----- -9.172 -0.355 ----- RESID 102 (A): 2.958 0.196 ----- 0.334 -0.894 ----- RESID 103 (P): ----- -0.031 ----- -0.636 0.102 ----- RESID 104 (R): ----- 0.017 ----- -1.816 ----- ----- RESID 106 (P): ----- ----- ----- -4.944 0.921 ----- RESID 107 (S): 0.834 ----- ----- 1.758 1.180 ----- RESID 109 (P): ----- ----- ----- 0.309 -1.434 ----- RESID 110 (M): 1.683 ----- ----- -0.007 0.498 ----- RESID 111 (G): -1.488 ----- ----- 0.409 ----- ----- RESID 112 (S): 2.738 ----- ----- -1.262 -1.148 ----- RESID 114 (S): 3.376 ----- ----- -0.014 -0.612 ----- RESID 115 (A): 4.397 ----- ----- 0.865 -1.211 ----- RESID 120 (T): 1.517 ----- ----- -0.395 -0.114 ----- RESID 121 (A): 1.144 ----- ----- -0.614 -1.475 ----- RESID 123 (D): 1.852 ----- ----- -0.285 -1.166 ----- RESID 124 (N): -5.080 ----- ----- -0.452 0.454 ----- RESID 125 (L): -4.706 ----- ----- -0.272 2.118 ----- RESID 126 (E): 3.941 ----- ----- -1.474 -0.037 ----- RESID 127 (Y): 0.558 ----- ----- -1.094 2.341 ----- RESID 128 (V): -11.824 ----- ----- -2.460 -1.874 ----- RESID 129 (R): -1.127 ----- ----- -1.515 -0.942 ----- RESID 130 (T): 1.247 ----- ----- -0.514 -1.179 ----- RESID 131 (L): 0.583 ----- ----- -0.137 0.215 ----- RESID 132 (Y): -5.866 ----- ----- -5.198 2.535 ----- RESID 133 (D): -0.460 ----- ----- -1.197 1.067 ----- RESID 134 (F): -3.505 ----- ----- -3.199 -1.116 ----- RESID 137 (N): 3.106 ----- ----- -9.300 ----- ----- RESID 138 (D): 5.411 ----- ----- -2.238 ----- ----- RESID 139 (A): 4.885 ----- ----- 0.076 0.566 ----- RESID 140 (E): -2.768 ----- ----- -0.368 -3.419 ----- RESID 141 (D): 0.855 ----- ----- 1.244 -2.081 ----- RESID 142 (L): 2.315 ----- ----- -1.823 -1.188 ----- RESID 144 (F): -6.546 ----- ----- 0.638 -0.311 ----- RESID 145 (K): 1.275 ----- ----- -1.627 -0.430 ----- RESID 146 (K): 4.850 ----- ----- 1.402 -0.146 ----- RESID 148 (E): 0.783 ----- ----- 2.882 -1.011 ----- RESID 149 (I): -2.959 ----- ----- -1.756 -2.125 ----- RESID 150 (L): 3.183 ----- ----- -0.846 -1.829 ----- RESID 152 (I): -3.060 ----- ----- -1.850 -0.569 ----- RESID 154 (E): 0.312 ----- ----- 0.964 0.509 ----- RESID 155 (K): -2.537 ----- ----- 0.475 -0.347 ----- RESID 157 (E): ----- ----- ----- -1.011 1.828 ----- RESID 158 (E): -2.278 ----- ----- -0.370 -0.337 ----- RESID 159 (Q): -5.457 ----- ----- -0.739 -0.032 ----- RESID 160 (W): -0.110 ----- ----- -0.284 -0.565 ----- RESID 161 (W): -1.167 ----- ----- -2.659 0.226 ----- RESID 162 (S): -2.867 ----- ----- -0.564 1.053 ----- RESID 163 (A): 2.255 ----- ----- -0.264 3.490 ----- RESID 164 (R): -0.886 ----- ----- -0.801 2.424 ----- RESID 165 (N): 1.930 ----- ----- -2.881 -0.463 ----- RESID 166 (K): -2.967 ----- ----- 0.221 -1.310 ----- RESID 167 (D): 4.288 ----- ----- 0.461 0.024 ----- RESID 168 (G): -1.149 ----- ----- -0.400 ----- ----- RESID 169 (R): 1.384 ----- ----- 0.567 -4.267 ----- RESID 171 (G): -1.712 ----- ----- 1.007 ----- ----- RESID 172 (M): -3.216 ----- ----- -1.088 -2.576 ----- RESID 173 (I): -6.192 ----- ----- -1.400 0.061 ----- RESID 174 (P): ----- ----- ----- 5.427 -1.940 ----- RESID 175 (V): 5.066 ----- ----- -7.688 ----- ----- RESID 177 (Y): -0.559 ----- ----- 0.037 -2.048 ----- RESID 178 (V): -1.737 ----- ----- -0.713 -0.681 ----- RESID 179 (E): -1.068 ----- ----- -0.597 -1.661 ----- RESID 180 (K): 2.977 ----- ----- 1.782 -1.365 ----- RESID 181 (L): 1.129 ----- ----- -1.738 -1.636 ----- RESID 182 (V): 4.152 ----- ----- 0.043 1.063 ----- RESID 183 (R): -1.722 ----- ----- 1.613 -1.981 ----- RESID 185 (S): -4.326 ----- ----- 1.808 6.958 ----- RESID 190 (H): ----- ----- ----- -1.321 6.896 ----- RESID 191 (G): -4.551 ----- ----- 0.369 ----- ----- RESID 192 (N): 0.604 -0.335 ----- 5.312 ----- ----- RESID 193 (R): -0.187 ----- ----- ----- ----- ----- RESID 197 (S): ----- -0.191 ----- 0.035 -0.636 ----- RESID 198 (Y): -0.165 -0.266 ----- 0.761 -1.209 ----- RESID 199 (G): -2.339 ----- ----- 0.248 ----- ----- RESID 200 (I): -3.326 ----- ----- -0.750 -1.212 ----- RESID 201 (P): ----- ----- ----- -8.572 -2.841 ----- RESID 202 (E): -3.540 ----- ----- 7.980 2.848 ----- RESID 203 (P): ----- ----- ----- -1.695 -0.170 ----- RESID 204 (A): 4.312 0.018 ----- -0.813 0.885 ----- RESID 205 (H): -0.086 ----- ----- ----- ----- ----- RESID 209 (Q): -0.722 ----- ----- 6.802 3.383 ----- RESID 210 (P): ----- -0.081 ----- 0.025 ----- ----- RESID 211 (Q): 4.836 0.348 ----- -0.698 0.908 ----- RESID 212 (T): ----- ----- ----- ----- -0.195 ----- RESID 213 (T): -17.009 ----- ----- -2.084 0.826 ----- RESID 214 (T): 2.856 ----- ----- -2.924 0.539 ----- RESID 215 (P): ----- -0.160 ----- 0.862 -0.173 ----- RESID 216 (L): 0.240 ----- ----- -1.516 1.426 ----- RESID 217 (P): ----- -0.006 ----- 0.026 -0.127 ----- RESID 218 (A): -0.933 0.107 ----- 0.049 1.515 ----- RESID 219 (V): -2.663 0.079 ----- -1.445 0.546 ----- RESID 220 (S): 3.477 -0.221 ----- 0.308 -0.432 ----- RESID 221 (G): -1.477 ----- ----- 0.436 ----- ----- RESID 222 (S): -3.282 -0.077 ----- 1.011 0.013 ----- RESID 223 (P): ----- -0.314 ----- 1.861 -0.648 ----- RESID 224 (G): 2.206 ----- ----- 0.537 ----- ----- RESID 225 (A): 1.226 ----- ----- -1.488 0.004 ----- RESID 226 (A): 3.528 0.450 ----- -1.160 1.534 ----- RESID 227 (I): 1.906 0.128 ----- -1.198 0.825 ----- RESID 228 (T): -1.965 -0.467 ----- -2.329 1.319 ----- RESID 229 (P): ----- -0.391 ----- -0.140 1.621 ----- RESID 230 (L): 2.925 -0.053 ----- -2.437 -0.002 ----- RESID 231 (P): ----- -0.181 ----- -0.188 0.090 ----- RESID 232 (S): 0.766 -0.198 ----- 1.521 -0.122 ----- RESID 233 (T): -0.661 -0.011 ----- -1.245 0.281 ----- RESID 234 (Q): -1.890 0.149 ----- -0.335 0.534 ----- RESID 235 (N): 2.016 0.219 ----- 0.175 1.312 ----- RESID 236 (G): 0.045 ----- ----- 0.669 ----- ----- RESID 237 (P): ----- 0.105 ----- 0.433 -0.145 ----- RESID 238 (V): 0.954 -0.006 ----- -1.218 1.762 ----- RESID 239 (F): -4.760 0.334 ----- 1.087 0.560 ----- RESID 240 (A): -8.652 0.496 ----- 0.074 0.750 ----- RESID 241 (K): 0.351 0.263 ----- -0.345 0.052 ----- RESID 242 (A): -2.956 0.141 ----- 1.039 0.359 ----- RESID 243 (I): -2.080 0.420 ----- -1.829 1.279 ----- RESID 244 (Q): 3.161 -0.361 ----- 0.396 -0.571 ----- RESID 245 (K): 6.595 -0.606 ----- 1.103 -0.933 ----- RESID 246 (R): 7.109 0.023 ----- 0.078 -0.622 ----- RESID 247 (V): ----- -0.080 ----- 1.405 ----- ----- RESID 248 (P): ----- -0.255 ----- -0.693 2.451 ----- RESID 249 (C): ----- -0.106 ----- -1.242 4.620 ----- RESID 250 (A): ----- -0.187 ----- 0.403 -0.286 ----- RESID 251 (Y): -0.904 -0.324 ----- 0.711 -1.348 ----- RESID 252 (D): 0.278 -0.014 ----- -0.825 0.167 ----- RESID 253 (K): 3.236 0.190 ----- -0.785 -0.471 ----- RESID 254 (T): -1.452 0.115 ----- 0.990 1.690 ----- RESID 255 (A): 0.582 -0.424 ----- 1.241 0.344 ----- RESID 256 (L): -0.515 -0.160 ----- -0.136 1.092 ----- RESID 257 (A): 1.085 -0.276 ----- 0.286 -0.121 ----- RESID 258 (L): -5.834 0.084 ----- -0.168 0.312 ----- RESID 259 (E): 4.251 -0.173 ----- -0.680 -2.800 ----- RESID 260 (V): 1.155 -1.075 ----- 2.435 -1.105 ----- RESID 261 (G): -1.195 ----- ----- -0.302 ----- ----- RESID 262 (D): 1.366 -0.490 ----- 2.536 -1.076 ----- RESID 263 (I): -0.274 0.338 ----- 0.046 -0.982 ----- RESID 264 (V): -0.104 0.077 ----- -0.950 2.319 ----- RESID 265 (K): -1.480 -0.204 ----- -0.437 0.820 ----- RESID 266 (V): 1.931 -0.208 ----- 1.740 -1.602 ----- RESID 267 (T): -4.325 -0.160 ----- -1.096 -0.703 ----- RESID 268 (R): -2.933 -0.348 ----- 2.011 2.041 ----- RESID 269 (M): 0.025 -1.305 ----- -1.294 -1.253 ----- RESID 270 (N): -3.263 -0.114 ----- -0.865 1.095 ----- RESID 271 (I): 7.940 0.409 ----- -1.500 1.516 ----- RESID 272 (N): ----- -0.077 ----- -1.908 -1.258 ----- RESID 273 (G): 1.499 ----- ----- 0.693 ----- ----- RESID 274 (Q): -1.814 0.252 ----- -1.225 -0.723 ----- RESID 275 (W): 0.062 -0.134 ----- 1.229 0.961 ----- RESID 276 (E): -3.897 -0.198 ----- -0.737 1.278 ----- RESID 277 (G): -1.967 ----- ----- 2.755 ----- ----- RESID 278 (E): -5.947 0.527 ----- -0.921 2.723 ----- RESID 279 (V): -3.281 0.262 ----- -1.537 1.649 ----- RESID 280 (N): 6.627 -0.354 ----- 2.055 0.665 ----- RESID 281 (G): -5.664 ----- ----- -0.201 ----- ----- RESID 282 (R): 2.718 0.038 ----- 0.410 -0.733 ----- RESID 283 (K): -5.417 0.178 ----- -0.494 1.717 ----- RESID 284 (G): ----- ----- ----- 1.791 ----- ----- RESID 285 (L): -0.628 0.133 ----- -0.237 0.600 ----- RESID 286 (F): 1.229 -0.090 ----- 0.409 -1.507 ----- RESID 287 (P): ----- -0.174 ----- -0.204 -0.309 ----- RESID 288 (F): ----- -0.312 ----- -0.565 -2.255 ----- RESID 289 (T): -2.722 -0.125 ----- -1.699 1.779 ----- RESID 290 (H): 0.622 -0.573 ----- 1.014 -1.575 ----- RESID 291 (V): -3.309 0.495 ----- -0.904 1.079 ----- RESID 292 (K): -1.584 0.054 ----- 1.129 -0.537 ----- RESID 293 (I): 5.448 0.282 ----- 1.956 1.887 ----- RESID 294 (F): -0.979 0.025 ----- 0.740 0.729 ----- RESID 295 (D): 0.715 0.118 ----- -1.116 1.343 ----- RESID 296 (P): ----- -0.011 ----- -1.070 -0.467 ----- RESID 297 (Q): 4.706 -0.303 ----- 1.018 0.653 ----- RESID 298 (N): ----- 0.104 ----- -3.279 ----- ----- RESID 299 (P): ----- ----- ----- -0.921 -0.274 ----- RESID 300 (D): 1.277 ----- ----- 1.390 -2.982 ----- RESID 301 (E): 4.933 ----- ----- 0.455 -1.051 ----- DATA CS_STAT_INFO N RMS: 3.630 ppm Count: 232 Average Difference: 0.232 +/- 3.630 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 182 Average Difference: 0.016 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.878 ppm Count: 268 Average Difference: 0.121 +/- 1.878 ppm DATA CS_STAT_INFO CB RMS: 1.903 ppm Count: 242 Average Difference: -0.277 +/- 1.887 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.521 4.521 4.590 -0.069 RESID 2 (S): CA 58.326 58.326 58.969 -0.643 RESID 2 (S): CB 64.062 64.062 63.516 0.546 RESID 3 (S): HA 4.465 4.465 4.505 -0.040 RESID 3 (S): CA 58.374 58.374 57.224 1.150 RESID 3 (S): CB 63.920 63.920 61.481 2.438 RESID 4 (A): N 124.841 124.841 125.986 -1.145 RESID 4 (A): HA 4.547 4.547 4.327 0.220 RESID 4 (A): CA 52.737 52.737 53.513 -0.776 RESID 4 (A): CB 19.741 19.741 18.055 1.685 RESID 5 (R): N 120.288 120.288 117.843 2.445 RESID 5 (R): HA 4.524 4.524 4.541 -0.017 RESID 5 (R): CA 56.082 56.082 54.642 1.440 RESID 5 (R): CB 30.695 30.695 30.215 0.479 RESID 6 (F): N 115.382 115.382 118.936 -3.554 RESID 6 (F): HA 4.786 4.786 4.944 -0.158 RESID 6 (F): CA 56.640 56.640 55.237 1.403 RESID 6 (F): CB 39.544 39.544 40.453 -0.909 RESID 7 (D): N 121.822 121.822 122.132 -0.310 RESID 7 (D): HA 4.846 4.846 4.464 0.382 RESID 7 (D): CA 52.327 52.327 55.939 -3.612 RESID 7 (D): CB 41.298 41.298 41.176 0.122 RESID 8 (S): HA 3.950 3.950 4.530 -0.580 RESID 8 (S): CA 61.937 61.937 58.671 3.266 RESID 9 (S): N 114.614 114.614 114.968 -0.354 RESID 9 (S): HA 4.529 4.529 4.381 0.148 RESID 9 (S): CA 59.851 59.851 60.703 -0.852 RESID 9 (S): CB 64.246 64.246 63.101 1.145 RESID 10 (D): N 121.795 121.795 122.504 -0.709 RESID 10 (D): HA 4.730 4.730 4.535 0.195 RESID 10 (D): CA 52.432 52.432 54.806 -2.374 RESID 10 (D): CB 39.607 39.607 41.124 -1.517 RESID 11 (R): N 125.283 125.283 126.271 -0.988 RESID 11 (R): CA 57.384 57.384 58.024 -0.640 RESID 11 (R): CB 29.555 29.555 29.998 -0.443 RESID 12 (S): N 112.165 112.165 112.130 0.035 RESID 12 (S): HA 4.695 4.695 4.272 0.423 RESID 12 (S): CA 60.785 60.785 59.672 1.113 RESID 12 (S): CB 62.889 62.889 62.949 -0.060 RESID 13 (A): N 122.212 122.212 122.406 -0.194 RESID 13 (A): HA 4.216 4.216 4.391 -0.175 RESID 13 (A): CA 53.562 53.562 53.442 0.120 RESID 13 (A): CB 19.424 19.424 20.286 -0.862 RESID 14 (W): N 107.511 107.511 112.389 -4.878 RESID 14 (W): HA 4.785 4.785 4.672 0.113 RESID 14 (W): CA 55.212 55.212 55.440 -0.228 RESID 14 (W): CB 32.776 32.776 31.215 1.561 RESID 15 (Y): N 122.295 122.295 123.869 -1.574 RESID 15 (Y): HA 5.436 5.436 4.977 0.459 RESID 15 (Y): CA 56.609 56.609 58.094 -1.485 RESID 15 (Y): CB 36.940 36.940 38.193 -1.253 RESID 16 (M): N 125.885 125.885 125.910 -0.025 RESID 16 (M): HA 4.462 4.462 4.432 0.030 RESID 16 (M): CA 53.449 53.449 54.443 -0.994 RESID 16 (M): CB 41.114 41.114 33.319 7.795 RESID 17 (G): N 105.263 105.263 108.341 -3.078 RESID 17 (G): CA 45.803 45.803 45.203 0.601 RESID 18 (P): HA 4.675 4.675 4.444 0.231 RESID 18 (P): CA 63.647 63.647 63.782 -0.135 RESID 18 (P): CB 29.276 29.276 31.135 -1.859 RESID 19 (V): N 125.399 125.399 124.563 0.836 RESID 19 (V): HA 4.011 4.011 4.112 -0.102 RESID 19 (V): CA 62.355 62.355 61.473 0.882 RESID 19 (V): CB 33.468 33.468 34.058 -0.590 RESID 20 (S): N 123.696 123.696 112.175 11.521 RESID 20 (S): HA 4.453 4.453 4.184 0.269 RESID 20 (S): CA 57.631 57.631 58.385 -0.754 RESID 20 (S): CB 65.951 65.951 63.334 2.617 RESID 21 (R): N 122.653 122.653 121.106 1.547 RESID 21 (R): CA 60.111 60.111 59.751 0.360 RESID 21 (R): CB 30.334 30.334 29.858 0.476 RESID 22 (Q): N 116.833 116.833 117.909 -1.076 RESID 22 (Q): HA 4.008 4.008 3.988 0.020 RESID 22 (Q): CA 59.095 59.095 59.447 -0.352 RESID 22 (Q): CB 29.249 29.249 27.968 1.281 RESID 23 (E): N 122.053 122.053 119.179 2.874 RESID 23 (E): HA 4.037 4.037 4.089 -0.052 RESID 23 (E): CA 59.081 59.081 58.705 0.376 RESID 23 (E): CB 31.896 31.896 29.283 2.613 RESID 24 (A): N 121.674 121.674 122.905 -1.231 RESID 24 (A): HA 3.762 3.762 3.936 -0.174 RESID 24 (A): CA 55.480 55.480 55.598 -0.118 RESID 24 (A): CB 18.163 18.163 18.474 -0.311 RESID 25 (Q): N 116.182 116.182 116.285 -0.103 RESID 25 (Q): HA 3.950 3.950 4.110 -0.160 RESID 25 (Q): CA 59.651 59.651 58.338 1.313 RESID 25 (Q): CB 29.308 29.308 28.595 0.713 RESID 26 (T): N 115.450 115.450 116.147 -0.697 RESID 26 (T): HA 3.920 3.920 4.459 -0.539 RESID 26 (T): CA 66.335 66.335 65.870 0.465 RESID 26 (T): CB 68.876 68.876 68.792 0.084 RESID 27 (R): N 119.096 119.096 122.783 -3.687 RESID 27 (R): HA 4.047 4.047 4.132 -0.085 RESID 27 (R): CA 58.528 58.528 58.315 0.213 RESID 27 (R): CB 30.184 30.184 30.145 0.039 RESID 28 (L): N 114.483 114.483 118.065 -3.582 RESID 28 (L): HA 4.325 4.325 4.420 -0.095 RESID 28 (L): CA 55.143 55.143 53.818 1.325 RESID 28 (L): CB 44.902 44.902 41.564 3.338 RESID 29 (Q): N 121.312 121.312 120.746 0.566 RESID 29 (Q): HA 3.856 3.856 4.381 -0.525 RESID 29 (Q): CA 57.691 57.691 56.365 1.326 RESID 29 (Q): CB 27.293 27.293 27.690 -0.397 RESID 30 (G): N 116.629 116.629 112.728 3.901 RESID 30 (G): CA 45.491 45.491 45.157 0.334 RESID 31 (Q): N 117.931 117.931 119.443 -1.512 RESID 31 (Q): HA 4.329 4.329 4.297 0.032 RESID 31 (Q): CA 53.910 53.910 54.849 -0.939 RESID 31 (Q): CB 29.574 29.574 29.484 0.090 RESID 32 (R): N 124.158 124.158 120.398 3.760 RESID 32 (R): HA 3.940 3.940 4.095 -0.155 RESID 32 (R): CA 56.770 56.770 56.319 0.451 RESID 32 (R): CB 30.074 30.074 30.505 -0.431 RESID 33 (H): N 122.068 122.068 122.438 -0.370 RESID 33 (H): HA 4.627 4.627 4.712 -0.085 RESID 33 (H): CA 55.858 55.858 57.105 -1.247 RESID 33 (H): CB 28.648 28.648 29.464 -0.816 RESID 34 (G): N 109.357 109.357 113.242 -3.885 RESID 34 (G): CA 45.967 45.967 44.872 1.095 RESID 35 (M): N 125.156 125.156 123.304 1.852 RESID 35 (M): HA 5.750 5.750 5.494 0.256 RESID 35 (M): CA 55.762 55.762 57.194 -1.432 RESID 35 (M): CB 32.706 32.706 33.563 -0.857 RESID 36 (F): N 123.311 123.311 117.695 5.616 RESID 36 (F): HA 5.985 5.985 5.856 0.129 RESID 36 (F): CA 55.755 55.755 55.166 0.590 RESID 36 (F): CB 45.197 45.197 42.788 2.409 RESID 37 (L): N 114.733 114.733 116.431 -1.698 RESID 37 (L): HA 4.489 4.489 5.055 -0.566 RESID 37 (L): CA 55.382 55.382 54.517 0.865 RESID 37 (L): CB 44.791 44.791 45.698 -0.907 RESID 38 (V): N 121.122 121.122 121.959 -0.837 RESID 38 (V): HA 5.504 5.504 4.867 0.637 RESID 38 (V): CA 61.316 61.316 61.379 -0.063 RESID 38 (V): CB 33.302 33.302 33.723 -0.421 RESID 39 (R): N 123.982 123.982 125.761 -1.779 RESID 39 (R): HA 5.444 5.444 4.600 0.844 RESID 39 (R): CA 52.558 52.558 53.373 -0.815 RESID 39 (R): CB 34.980 34.980 33.424 1.556 RESID 40 (D): N 122.330 122.330 121.442 0.888 RESID 40 (D): HA 4.785 4.785 5.289 -0.504 RESID 40 (D): CA 55.334 55.334 54.506 0.828 RESID 40 (D): CB 40.650 40.650 41.457 -0.807 RESID 41 (S): N 114.352 114.352 120.978 -6.626 RESID 41 (S): HA 4.506 4.506 4.533 -0.027 RESID 41 (S): CA 57.525 57.525 57.672 -0.147 RESID 41 (S): CB 63.706 63.706 64.228 -0.522 RESID 42 (S): N 126.932 126.932 120.516 6.416 RESID 42 (S): HA 4.410 4.410 4.444 -0.034 RESID 42 (S): CA 60.362 60.362 59.566 0.795 RESID 42 (S): CB 63.707 63.707 63.068 0.639 RESID 43 (T): HA 4.097 4.097 4.180 -0.083 RESID 43 (T): CA 64.722 64.722 64.308 0.414 RESID 43 (T): CB 69.439 69.439 69.539 -0.100 RESID 44 (C): HA 5.100 5.100 4.755 0.345 RESID 44 (C): CA 51.779 51.779 55.936 -4.157 RESID 44 (C): CB 41.314 41.314 29.766 11.548 RESID 45 (P): HA 4.278 4.278 4.415 -0.137 RESID 45 (P): CA 64.151 64.151 64.772 -0.621 RESID 45 (P): CB 31.596 31.596 30.848 0.748 RESID 46 (G): N 114.458 114.458 115.271 -0.813 RESID 46 (G): CA 45.225 45.225 44.764 0.461 RESID 47 (D): N 121.015 121.015 122.330 -1.315 RESID 47 (D): HA 5.235 5.235 4.615 0.620 RESID 47 (D): CA 53.591 53.591 55.199 -1.607 RESID 47 (D): CB 41.707 41.707 42.084 -0.377 RESID 48 (Y): N 118.644 118.644 116.228 2.416 RESID 48 (Y): HA 5.431 5.431 5.785 -0.354 RESID 48 (Y): CA 56.891 56.891 56.030 0.861 RESID 48 (Y): CB 43.274 43.274 43.390 -0.116 RESID 49 (V): N 118.255 118.255 119.243 -0.988 RESID 49 (V): HA 4.800 4.800 4.519 0.281 RESID 49 (V): CA 61.439 61.439 61.951 -0.512 RESID 49 (V): CB 35.388 35.388 34.802 0.586 RESID 50 (L): N 129.274 129.274 131.123 -1.849 RESID 50 (L): HA 5.033 5.033 5.217 -0.184 RESID 50 (L): CA 53.352 53.352 53.611 -0.259 RESID 50 (L): CB 44.062 44.062 42.304 1.758 RESID 51 (S): N 126.789 126.789 124.106 2.683 RESID 51 (S): HA 5.731 5.731 5.700 0.031 RESID 51 (S): CA 58.834 58.834 57.084 1.750 RESID 51 (S): CB 64.977 64.977 64.370 0.607 RESID 52 (V): N 121.777 121.777 124.715 -2.938 RESID 52 (V): HA 5.066 5.066 4.789 0.277 RESID 52 (V): CA 59.535 59.535 60.609 -1.075 RESID 52 (V): CB 36.834 36.834 36.282 0.552 RESID 53 (S): N 120.543 120.543 120.555 -0.012 RESID 53 (S): HA 4.811 4.811 5.536 -0.725 RESID 53 (S): CA 57.496 57.496 56.520 0.976 RESID 53 (S): CB 62.623 62.623 63.619 -0.996 RESID 54 (E): N 132.514 132.514 125.833 6.681 RESID 54 (E): HA 4.250 4.250 4.663 -0.413 RESID 54 (E): CA 56.999 56.999 55.569 1.429 RESID 54 (E): CB 32.556 32.556 33.542 -0.986 RESID 55 (N): N 126.517 126.517 116.768 9.749 RESID 55 (N): HA 4.220 4.220 3.932 0.288 RESID 55 (N): CA 54.770 54.770 53.813 0.957 RESID 55 (N): CB 37.314 37.314 36.724 0.590 RESID 56 (S): N 111.183 111.183 109.221 1.962 RESID 56 (S): HA 4.334 4.334 4.133 0.201 RESID 56 (S): CA 59.966 59.966 59.761 0.205 RESID 56 (S): CB 62.242 62.242 62.149 0.093 RESID 57 (R): N 121.764 121.764 114.962 6.802 RESID 57 (R): HA 5.167 5.167 4.871 0.296 RESID 57 (R): CA 54.550 54.550 54.779 -0.229 RESID 57 (R): CB 31.886 31.886 33.698 -1.812 RESID 58 (V): N 121.800 121.800 121.566 0.234 RESID 58 (V): HA 4.768 4.768 4.775 -0.007 RESID 58 (V): CA 61.818 61.818 60.801 1.017 RESID 58 (V): CB 34.135 34.135 32.071 2.064 RESID 59 (S): N 124.047 124.047 122.253 1.794 RESID 59 (S): HA 4.462 4.462 4.101 0.361 RESID 59 (S): CA 56.629 56.629 58.605 -1.976 RESID 59 (S): CB 66.218 66.218 63.276 2.942 RESID 60 (H): N 121.224 121.224 125.621 -4.397 RESID 60 (H): HA 4.885 4.885 4.795 0.090 RESID 60 (H): CA 54.900 54.900 54.795 0.105 RESID 60 (H): CB 32.331 32.331 29.083 3.248 RESID 61 (Y): N 124.554 124.554 124.238 0.316 RESID 61 (Y): HA 4.655 4.655 4.689 -0.034 RESID 61 (Y): CA 57.409 57.409 56.387 1.022 RESID 61 (Y): CB 39.785 39.785 39.007 0.778 RESID 62 (I): N 126.012 126.012 124.877 1.135 RESID 62 (I): HA 4.298 4.298 4.406 -0.108 RESID 62 (I): CA 61.908 61.908 61.142 0.766 RESID 62 (I): CB 38.321 38.321 39.534 -1.213 RESID 63 (I): N 128.058 128.058 129.563 -1.505 RESID 63 (I): HA 4.788 4.788 4.480 0.308 RESID 63 (I): CA 59.629 59.629 60.292 -0.663 RESID 63 (I): CB 39.747 39.747 39.281 0.466 RESID 64 (N): N 123.459 123.459 127.482 -4.023 RESID 64 (N): HA 4.857 4.857 5.716 -0.859 RESID 64 (N): CA 53.736 53.736 51.955 1.781 RESID 64 (N): CB 41.531 41.531 41.763 -0.232 RESID 65 (S): N 121.157 121.157 120.044 1.113 RESID 65 (S): HA 4.548 4.548 4.562 -0.014 RESID 65 (S): CA 58.306 58.306 58.096 0.210 RESID 65 (S): CB 62.878 62.878 62.786 0.092 RESID 66 (L): N 127.550 127.550 127.236 0.314 RESID 66 (L): HA 4.605 4.605 4.361 0.244 RESID 66 (L): CA 52.888 52.888 54.103 -1.215 RESID 66 (L): CB 41.799 41.799 40.936 0.863 RESID 68 (N): HA 4.386 4.386 4.731 -0.345 RESID 68 (N): CA 53.365 53.365 52.975 0.390 RESID 68 (N): CB 36.778 36.778 38.171 -1.393 RESID 69 (R): N 111.626 111.626 120.581 -8.955 RESID 69 (R): HA 3.876 3.876 4.677 -0.801 RESID 69 (R): CA 57.393 57.393 56.672 0.721 RESID 69 (R): CB 26.665 26.665 31.832 -5.167 RESID 70 (R): N 115.924 115.924 116.500 -0.576 RESID 70 (R): HA 4.556 4.556 4.336 0.220 RESID 70 (R): CA 55.509 55.509 54.891 0.618 RESID 70 (R): CB 31.771 31.771 32.232 -0.461 RESID 71 (F): N 116.464 116.464 118.214 -1.750 RESID 71 (F): HA 5.322 5.322 5.326 -0.004 RESID 71 (F): CA 57.528 57.528 57.293 0.235 RESID 71 (F): CB 44.115 44.115 40.793 3.322 RESID 72 (K): N 123.628 123.628 125.713 -2.085 RESID 72 (K): HA 5.483 5.483 4.991 0.492 RESID 72 (K): CA 54.855 54.855 54.943 -0.088 RESID 72 (K): CB 37.710 37.710 35.342 2.368 RESID 73 (I): N 125.100 125.100 129.619 -4.519 RESID 73 (I): HA 4.955 4.955 4.340 0.615 RESID 73 (I): CA 58.935 58.935 61.620 -2.684 RESID 73 (I): CB 40.965 40.965 37.639 3.326 RESID 74 (G): N 117.261 117.261 117.578 -0.317 RESID 74 (G): CA 47.401 47.401 46.424 0.977 RESID 75 (D): N 125.377 125.377 120.471 4.906 RESID 75 (D): HA 4.713 4.713 4.612 0.101 RESID 75 (D): CA 53.815 53.815 54.250 -0.435 RESID 75 (D): CB 41.288 41.288 42.246 -0.958 RESID 76 (Q): N 120.368 120.368 122.261 -1.893 RESID 76 (Q): CA 54.254 54.254 55.724 -1.470 RESID 76 (Q): CB 31.248 31.248 29.353 1.895 RESID 77 (E): N 120.435 120.435 124.411 -3.976 RESID 77 (E): CA 54.203 54.203 54.994 -0.791 RESID 77 (E): CB 33.141 33.141 30.984 2.157 RESID 78 (F): N 118.302 118.302 123.889 -5.587 RESID 78 (F): HA 4.652 4.652 4.646 0.006 RESID 78 (F): CA 57.160 57.160 59.057 -1.897 RESID 78 (F): CB 45.405 45.405 40.567 4.838 RESID 79 (D): N 119.738 119.738 114.303 5.435 RESID 79 (D): HA 4.462 4.462 4.696 -0.234 RESID 79 (D): CA 56.629 56.629 55.110 1.519 RESID 79 (D): CB 41.697 41.697 41.966 -0.269 RESID 80 (H): N 108.093 108.093 115.884 -7.791 RESID 80 (H): HA 5.022 5.022 5.279 -0.257 RESID 80 (H): CA 54.223 54.223 54.743 -0.520 RESID 80 (H): CB 32.205 32.205 31.241 0.964 RESID 81 (L): N 120.710 120.710 120.430 0.280 RESID 81 (L): HA 3.804 3.804 4.052 -0.248 RESID 81 (L): CA 58.709 58.709 59.573 -0.864 RESID 81 (L): CB 39.646 39.646 40.188 -0.542 RESID 82 (P): HA 4.020 4.020 4.080 -0.060 RESID 82 (P): CA 67.025 67.025 64.906 2.119 RESID 82 (P): CB 30.962 30.962 30.797 0.165 RESID 83 (A): N 124.281 124.281 118.808 5.473 RESID 83 (A): HA 4.019 4.019 4.241 -0.222 RESID 83 (A): CA 54.985 54.985 53.614 1.371 RESID 83 (A): CB 18.536 18.536 17.946 0.590 RESID 84 (L): N 123.070 123.070 115.330 7.740 RESID 84 (L): HA 1.917 1.917 2.852 -0.935 RESID 84 (L): CA 58.261 58.261 56.521 1.740 RESID 84 (L): CB 42.544 42.544 41.414 1.130 RESID 85 (L): N 117.940 117.940 118.063 -0.123 RESID 85 (L): HA 3.463 3.463 3.840 -0.377 RESID 85 (L): CA 57.522 57.522 57.519 0.003 RESID 85 (L): CB 41.242 41.242 41.277 -0.035 RESID 86 (E): N 115.782 115.782 115.705 0.077 RESID 86 (E): HA 3.540 3.540 4.051 -0.511 RESID 86 (E): CA 58.943 58.943 57.431 1.512 RESID 86 (E): CB 29.561 29.561 29.617 -0.056 RESID 87 (F): N 120.966 120.966 121.102 -0.136 RESID 87 (F): HA 4.122 4.122 4.232 -0.110 RESID 87 (F): CA 62.090 62.090 59.969 2.120 RESID 87 (F): CB 39.310 39.310 40.189 -0.879 RESID 88 (Y): N 116.579 116.579 116.949 -0.370 RESID 88 (Y): HA 4.933 4.933 3.990 0.943 RESID 88 (Y): CA 61.333 61.333 58.742 2.591 RESID 88 (Y): CB 36.539 36.539 36.933 -0.394 RESID 89 (K): N 117.844 117.844 117.827 0.017 RESID 89 (K): HA 4.466 4.466 4.118 0.348 RESID 89 (K): CA 59.486 59.486 58.156 1.330 RESID 89 (K): CB 34.523 34.523 32.305 2.218 RESID 90 (I): N 110.972 110.972 110.754 0.218 RESID 90 (I): HA 4.181 4.181 4.023 0.158 RESID 90 (I): CA 60.516 60.516 61.767 -1.252 RESID 90 (I): CB 39.979 39.979 38.898 1.081 RESID 91 (H): N 118.555 118.555 121.425 -2.870 RESID 91 (H): HA 4.357 4.357 4.306 0.051 RESID 91 (H): CA 55.066 55.066 58.278 -3.212 RESID 91 (H): CB 29.756 29.756 30.504 -0.748 RESID 92 (Y): N 118.135 118.135 111.993 6.142 RESID 92 (Y): HA 4.131 4.131 4.146 -0.015 RESID 92 (Y): CA 58.627 58.627 58.938 -0.311 RESID 92 (Y): CB 39.481 39.481 37.501 1.980 RESID 93 (L): N 123.572 123.572 117.827 5.745 RESID 93 (L): HA 4.104 4.104 4.638 -0.534 RESID 93 (L): CA 56.381 56.381 54.293 2.088 RESID 93 (L): CB 38.896 38.896 42.950 -4.054 RESID 94 (D): N 118.194 118.194 118.473 -0.279 RESID 94 (D): HA 4.940 4.940 4.602 0.338 RESID 94 (D): CA 56.235 56.235 54.723 1.512 RESID 94 (D): CB 42.078 42.078 41.006 1.072 RESID 95 (T): N 104.844 104.844 116.148 -11.304 RESID 95 (T): HA 4.318 4.318 4.132 0.186 RESID 95 (T): CA 60.756 60.756 62.227 -1.471 RESID 95 (T): CB 71.058 71.058 69.408 1.650 RESID 96 (T): N 116.785 116.785 118.736 -1.951 RESID 96 (T): HA 5.129 5.129 4.770 0.359 RESID 96 (T): CA 60.762 60.762 61.395 -0.633 RESID 96 (T): CB 71.425 71.425 71.581 -0.156 RESID 97 (T): N 114.324 114.324 115.193 -0.869 RESID 97 (T): CA 60.383 60.383 59.671 0.712 RESID 97 (T): CB 70.415 70.415 70.119 0.296 RESID 98 (L): N 116.669 116.669 122.399 -5.730 RESID 98 (L): HA 4.250 4.250 4.065 0.185 RESID 98 (L): CA 54.914 54.914 55.274 -0.360 RESID 98 (L): CB 41.172 41.172 40.437 0.735 RESID 99 (I): N 122.921 122.921 123.642 -0.721 RESID 99 (I): HA 4.415 4.415 4.213 0.202 RESID 99 (I): CA 62.183 62.183 61.948 0.235 RESID 99 (I): CB 40.252 40.252 38.462 1.790 RESID 100 (E): N 114.120 114.120 117.725 -3.605 RESID 100 (E): CA 52.910 52.910 53.306 -0.396 RESID 100 (E): CB 31.155 31.155 30.632 0.523 RESID 101 (P): HA 4.952 4.952 3.748 1.204 RESID 101 (P): CA 53.312 53.312 62.144 -8.832 RESID 101 (P): CB 31.598 31.598 31.714 -0.116 RESID 102 (A): N 125.844 125.844 126.240 -0.396 RESID 102 (A): HA 4.516 4.516 4.286 0.230 RESID 102 (A): CA 49.852 49.852 50.258 -0.406 RESID 102 (A): CB 17.829 17.829 18.321 -0.492 RESID 103 (P): HA 4.283 4.283 4.316 -0.033 RESID 103 (P): CA 62.435 62.435 62.884 -0.449 RESID 103 (P): CB 32.145 32.145 32.356 -0.211 RESID 104 (R): HA 4.004 4.004 4.208 -0.204 RESID 104 (R): CA 56.660 56.660 56.629 0.031 RESID 106 (P): CA 57.867 57.867 62.955 -5.088 RESID 106 (P): CB 31.942 31.942 32.224 -0.282 RESID 107 (S): N 121.197 121.197 115.893 5.304 RESID 107 (S): CA 61.772 61.772 57.644 4.128 RESID 107 (S): CB 63.234 63.234 63.092 0.142 RESID 109 (P): CA 62.638 62.638 64.541 -1.903 RESID 109 (P): CB 30.970 30.970 32.367 -1.397 RESID 110 (M): N 120.729 120.729 116.941 3.788 RESID 110 (M): CA 55.310 55.310 54.553 0.757 RESID 110 (M): CB 32.202 32.202 35.372 -3.170 RESID 111 (G): N 110.164 110.164 108.029 2.135 RESID 111 (G): CA 44.951 44.951 46.063 -1.112 RESID 112 (S): N 116.751 116.751 115.530 1.221 RESID 112 (S): CA 55.948 55.948 61.207 -5.259 RESID 112 (S): CB 62.745 62.745 62.870 -0.126 RESID 114 (S): N 119.093 119.093 116.722 2.371 RESID 114 (S): CA 58.005 58.005 59.406 -1.401 RESID 114 (S): CB 63.169 63.169 62.748 0.421 RESID 115 (A): N 126.823 126.823 124.256 2.567 RESID 115 (A): CA 51.561 51.561 52.527 -0.966 RESID 115 (A): CB 17.714 17.714 17.886 -0.172 RESID 120 (T): N 113.858 113.858 111.209 2.649 RESID 120 (T): CA 61.215 61.215 61.187 0.028 RESID 120 (T): CB 69.508 69.508 72.260 -2.752 RESID 121 (A): N 125.807 125.807 123.942 1.865 RESID 121 (A): CA 52.281 52.281 53.739 -1.458 RESID 121 (A): CB 18.623 18.623 18.936 -0.313 RESID 123 (D): N 120.411 120.411 116.790 3.621 RESID 123 (D): CA 54.167 54.167 54.698 -0.531 RESID 123 (D): CB 40.695 40.695 44.118 -3.423 RESID 124 (N): N 118.149 118.149 117.751 0.398 RESID 124 (N): CA 52.771 52.771 52.302 0.469 RESID 124 (N): CB 38.304 38.304 40.591 -2.287 RESID 125 (L): N 121.358 121.358 119.568 1.790 RESID 125 (L): CA 54.428 54.428 55.691 -1.263 RESID 125 (L): CB 41.350 41.350 39.962 1.389 RESID 126 (E): N 122.408 122.408 119.110 3.298 RESID 126 (E): CA 54.855 54.855 56.594 -1.739 RESID 126 (E): CB 30.472 30.472 31.174 -0.702 RESID 127 (Y): N 122.790 122.790 119.880 2.910 RESID 127 (Y): CA 56.528 56.528 57.202 -0.674 RESID 127 (Y): CB 40.982 40.982 39.229 1.753 RESID 128 (V): N 112.454 112.454 124.964 -12.510 RESID 128 (V): CA 57.940 57.940 61.178 -3.238 RESID 128 (V): CB 34.935 34.935 35.900 -0.965 RESID 129 (R): N 120.378 120.378 125.285 -4.907 RESID 129 (R): CA 52.534 52.534 53.467 -0.933 RESID 129 (R): CB 32.942 32.942 32.795 0.147 RESID 130 (T): N 116.642 116.642 114.223 2.419 RESID 130 (T): CA 60.618 60.618 60.791 -0.173 RESID 130 (T): CB 69.170 69.170 70.160 -0.990 RESID 131 (L): N 122.909 122.909 124.401 -1.492 RESID 131 (L): CA 55.122 55.122 56.671 -1.549 RESID 131 (L): CB 43.108 43.108 42.748 0.360 RESID 132 (Y): N 112.904 112.904 119.020 -6.116 RESID 132 (Y): CA 54.230 54.230 59.433 -5.203 RESID 132 (Y): CB 42.672 42.672 39.554 3.118 RESID 133 (D): N 118.068 118.068 118.879 -0.811 RESID 133 (D): CA 54.351 54.351 55.378 -1.027 RESID 133 (D): CB 41.241 41.241 40.134 1.107 RESID 134 (F): N 121.035 121.035 124.849 -3.814 RESID 134 (F): CA 52.552 52.552 55.305 -2.753 RESID 134 (F): CB 41.217 41.217 42.518 -1.301 RESID 137 (N): N 119.181 119.181 117.177 2.004 RESID 137 (N): CA 44.670 44.670 54.268 -9.598 RESID 138 (D): N 120.719 120.719 116.649 4.070 RESID 138 (D): CA 52.992 52.992 53.509 -0.517 RESID 139 (A): N 124.259 124.259 121.447 2.812 RESID 139 (A): CA 54.513 54.513 53.854 0.659 RESID 139 (A): CB 18.045 18.045 19.797 -1.752 RESID 140 (E): N 115.408 115.408 117.498 -2.090 RESID 140 (E): CA 56.181 56.181 57.575 -1.395 RESID 140 (E): CB 28.619 28.619 31.064 -2.446 RESID 141 (D): N 121.886 121.886 119.701 2.185 RESID 141 (D): CA 54.736 54.736 53.425 1.310 RESID 141 (D): CB 41.305 41.305 42.245 -0.940 RESID 142 (L): N 127.676 127.676 126.675 1.001 RESID 142 (L): CA 50.955 50.955 52.830 -1.875 RESID 142 (L): CB 42.343 42.343 43.622 -1.279 RESID 144 (F): N 114.466 114.466 121.210 -6.744 RESID 144 (F): CA 55.543 55.543 54.936 0.607 RESID 144 (F): CB 40.581 40.581 41.273 -0.692 RESID 145 (K): N 121.343 121.343 119.012 2.331 RESID 145 (K): CA 53.043 53.043 53.832 -0.789 RESID 145 (K): CB 33.804 33.804 35.153 -1.349 RESID 146 (K): N 123.398 123.398 121.287 2.111 RESID 146 (K): CA 57.883 57.883 56.112 1.770 RESID 146 (K): CB 32.008 32.008 29.972 2.036 RESID 148 (E): N 121.385 121.385 120.342 1.043 RESID 148 (E): CA 56.867 56.867 54.049 2.818 RESID 148 (E): CB 31.649 31.649 31.586 0.063 RESID 149 (I): N 120.191 120.191 123.816 -3.625 RESID 149 (I): CA 58.621 58.621 59.446 -0.825 RESID 149 (I): CB 36.952 36.952 37.892 -0.939 RESID 150 (L): N 126.835 126.835 124.277 2.558 RESID 150 (L): CA 51.967 51.967 52.634 -0.667 RESID 150 (L): CB 44.182 44.182 45.694 -1.512 RESID 152 (I): N 125.048 125.048 128.686 -3.638 RESID 152 (I): CA 58.331 58.331 60.425 -2.094 RESID 152 (I): CB 34.093 34.093 34.730 -0.637 RESID 154 (E): N 117.382 117.382 117.357 0.025 RESID 154 (E): CA 55.289 55.289 55.205 0.084 RESID 154 (E): CB 32.842 32.842 33.074 -0.232 RESID 155 (K): N 121.274 121.274 121.326 -0.052 RESID 155 (K): CA 53.022 53.022 53.866 -0.844 RESID 155 (K): CB 32.663 32.663 31.775 0.888 RESID 157 (E): CA 53.785 53.785 54.630 -0.845 RESID 157 (E): CB 32.685 32.685 31.770 0.915 RESID 158 (E): N 117.530 117.530 119.051 -1.521 RESID 158 (E): CA 59.044 59.044 57.428 1.616 RESID 158 (E): CB 29.706 29.706 30.299 -0.593 RESID 159 (Q): N 110.990 110.990 118.251 -7.261 RESID 159 (Q): CA 54.942 54.942 57.189 -2.247 RESID 159 (Q): CB 28.572 28.572 29.602 -1.030 RESID 160 (W): N 120.001 120.001 117.858 2.143 RESID 160 (W): CA 56.175 56.175 56.037 0.138 RESID 160 (W): CB 31.796 31.796 32.638 -0.842 RESID 161 (W): N 120.704 120.704 121.501 -0.797 RESID 161 (W): CA 51.889 51.889 54.754 -2.865 RESID 161 (W): CB 32.772 32.772 32.446 0.326 RESID 162 (S): N 115.780 115.780 120.815 -5.035 RESID 162 (S): CA 57.011 57.011 58.786 -1.775 RESID 162 (S): CB 63.948 63.948 63.248 0.700 RESID 163 (A): N 130.675 130.675 128.828 1.847 RESID 163 (A): CA 50.029 50.029 50.128 -0.099 RESID 163 (A): CB 25.500 25.500 22.380 3.120 RESID 164 (R): N 117.594 117.594 118.595 -1.001 RESID 164 (R): CA 52.975 52.975 53.885 -0.910 RESID 164 (R): CB 34.260 34.260 32.285 1.975 RESID 165 (N): N 123.886 123.886 121.906 1.980 RESID 165 (N): CA 50.332 50.332 52.758 -2.426 RESID 165 (N): CB 39.487 39.487 39.868 -0.381 RESID 166 (K): N 118.469 118.469 120.812 -2.343 RESID 166 (K): CA 58.430 58.430 59.340 -0.910 RESID 166 (K): CB 30.918 30.918 32.095 -1.177 RESID 167 (D): N 118.177 118.177 116.022 2.155 RESID 167 (D): CA 54.212 54.212 53.579 0.633 RESID 167 (D): CB 41.178 41.178 40.566 0.612 RESID 168 (G): N 107.922 107.922 108.050 -0.128 RESID 168 (G): CA 44.783 44.783 45.385 -0.602 RESID 169 (R): N 124.284 124.284 121.570 2.714 RESID 169 (R): CA 56.106 56.106 56.099 0.007 RESID 169 (R): CB 29.648 29.648 30.802 -1.153 RESID 171 (G): N 112.491 112.491 113.820 -1.329 RESID 171 (G): CA 45.361 45.361 44.418 0.943 RESID 172 (M): N 117.288 117.288 121.414 -4.126 RESID 172 (M): CA 53.536 53.536 54.786 -1.250 RESID 172 (M): CB 30.838 30.838 32.593 -1.755 RESID 173 (I): N 113.348 113.348 120.703 -7.355 RESID 173 (I): CA 56.284 56.284 57.500 -1.216 RESID 173 (I): CB 40.870 40.870 40.542 0.328 RESID 174 (P): CA 66.290 66.290 61.289 5.001 RESID 174 (P): CB 28.993 28.993 30.795 -1.802 RESID 175 (V): N 127.997 127.997 123.906 4.091 RESID 175 (V): CA 59.356 59.356 67.301 -7.945 RESID 177 (Y): N 115.832 115.832 116.396 -0.564 RESID 177 (Y): CA 56.756 56.756 56.931 -0.175 RESID 177 (Y): CB 37.507 37.507 38.968 -1.461 RESID 178 (V): N 111.416 111.416 113.197 -1.781 RESID 178 (V): CA 58.307 58.307 58.986 -0.679 RESID 178 (V): CB 34.602 34.602 35.193 -0.591 RESID 179 (E): N 118.608 118.608 119.404 -0.796 RESID 179 (E): CA 53.114 53.114 53.855 -0.741 RESID 179 (E): CB 32.712 32.712 34.671 -1.959 RESID 180 (K): N 124.230 124.230 120.971 3.259 RESID 180 (K): CA 57.318 57.318 55.485 1.833 RESID 180 (K): CB 31.675 31.675 33.169 -1.494 RESID 181 (L): N 125.291 125.291 124.863 0.428 RESID 181 (L): CA 54.470 54.470 57.612 -3.142 RESID 181 (L): CB 41.625 41.625 41.963 -0.338 RESID 182 (V): N 123.378 123.378 110.498 12.880 RESID 182 (V): CA 61.613 61.613 62.036 -0.423 RESID 182 (V): CB 32.085 32.085 32.592 -0.507 RESID 183 (R): N 125.862 125.862 118.676 7.186 RESID 183 (R): CA 57.801 57.801 56.931 0.870 RESID 183 (R): CB 30.091 30.091 28.551 1.540 RESID 185 (S): N 116.511 116.511 122.991 -6.480 RESID 185 (S): CA 58.428 58.428 56.023 2.405 RESID 185 (S): CB 69.737 69.737 62.928 6.809 RESID 190 (H): CA 54.229 54.229 55.841 -1.612 RESID 190 (H): CB 35.112 35.112 33.293 1.819 RESID 191 (G): N 109.535 109.535 113.539 -4.004 RESID 191 (G): CA 45.227 45.227 45.921 -0.694 RESID 192 (N): N 118.891 118.891 121.996 -3.105 RESID 192 (N): HA 4.312 4.312 4.885 -0.573 RESID 192 (N): CA 57.787 57.787 52.207 5.580 RESID 193 (R): N 120.781 120.781 122.986 -2.205 RESID 197 (S): HA 4.382 4.382 4.574 -0.192 RESID 197 (S): CA 58.661 58.661 57.890 0.771 RESID 197 (S): CB 62.966 62.966 64.518 -1.552 RESID 198 (Y): N 121.459 121.459 123.501 -2.042 RESID 198 (Y): HA 4.544 4.544 4.736 -0.192 RESID 198 (Y): CA 58.061 58.061 58.228 -0.167 RESID 198 (Y): CB 38.732 38.732 39.766 -1.034 RESID 199 (G): N 110.072 110.072 107.842 2.230 RESID 199 (G): CA 45.218 45.218 44.994 0.224 RESID 200 (I): N 121.539 121.539 119.228 2.311 RESID 200 (I): CA 58.102 58.102 61.322 -3.220 RESID 200 (I): CB 37.760 37.760 38.410 -0.650 RESID 201 (P): CA 53.893 53.893 62.878 -8.985 RESID 201 (P): CB 29.042 29.042 31.889 -2.847 RESID 202 (E): N 122.461 122.461 122.812 -0.351 RESID 202 (E): CA 62.490 62.490 54.093 8.397 RESID 202 (E): CB 31.170 31.170 30.558 0.612 RESID 203 (P): CA 62.803 62.803 62.737 0.066 RESID 203 (P): CB 31.220 31.220 30.409 0.811 RESID 204 (A): N 123.314 123.314 122.651 0.663 RESID 204 (A): HA 4.182 4.182 4.523 -0.341 RESID 204 (A): CA 52.675 52.675 51.780 0.895 RESID 204 (A): CB 19.451 19.451 20.643 -1.192 RESID 205 (H): N 117.874 117.874 116.664 1.210 RESID 209 (Q): N 119.785 119.785 118.803 0.982 RESID 209 (Q): CA 61.474 61.474 55.263 6.211 RESID 209 (Q): CB 32.039 32.039 27.838 4.201 RESID 210 (P): HA 4.338 4.338 4.795 -0.457 RESID 210 (P): CA 63.538 63.538 62.746 0.792 RESID 211 (Q): N 119.284 119.284 120.974 -1.690 RESID 211 (Q): HA 4.377 4.377 4.615 -0.238 RESID 211 (Q): CA 55.859 55.859 54.917 0.942 RESID 211 (Q): CB 29.577 29.577 32.131 -2.554 RESID 212 (T): CB 69.890 69.890 70.615 -0.725 RESID 213 (T): N 108.487 108.487 118.455 -9.968 RESID 213 (T): CA 61.236 61.236 63.650 -2.414 RESID 213 (T): CB 69.091 69.091 68.170 0.921 RESID 214 (T): N 119.432 119.432 123.804 -4.372 RESID 214 (T): CA 59.425 59.425 59.348 0.077 RESID 214 (T): CB 69.251 69.251 69.263 -0.011 RESID 215 (P): HA 4.361 4.361 4.382 -0.021 RESID 215 (P): CA 63.320 63.320 62.861 0.459 RESID 215 (P): CB 31.918 31.918 32.164 -0.246 RESID 216 (L): N 121.605 121.605 127.683 -6.078 RESID 216 (L): CA 52.203 52.203 52.482 -0.279 RESID 216 (L): CB 42.451 42.451 42.871 -0.420 RESID 217 (P): HA 4.398 4.398 4.602 -0.204 RESID 217 (P): CA 62.984 62.984 62.918 0.066 RESID 217 (P): CB 31.968 31.968 32.033 -0.065 RESID 218 (A): N 124.044 124.044 121.565 2.479 RESID 218 (A): HA 4.309 4.309 4.572 -0.263 RESID 218 (A): CA 52.379 52.379 51.593 0.786 RESID 218 (A): CB 19.245 19.245 21.172 -1.927 RESID 219 (V): N 118.897 118.897 120.112 -1.215 RESID 219 (V): HA 4.142 4.142 4.128 0.014 RESID 219 (V): CA 62.102 62.102 63.806 -1.704 RESID 219 (V): CB 32.923 32.923 32.081 0.842 RESID 220 (S): N 119.045 119.045 114.959 4.086 RESID 220 (S): HA 4.435 4.435 4.165 0.270 RESID 220 (S): CA 58.436 58.436 59.480 -1.044 RESID 220 (S): CB 63.938 63.938 62.875 1.063 RESID 221 (G): N 110.998 110.998 109.251 1.747 RESID 221 (G): CA 45.286 45.286 44.529 0.757 RESID 222 (S): N 115.516 115.516 116.395 -0.879 RESID 222 (S): HA 4.763 4.763 4.810 -0.047 RESID 222 (S): CA 56.407 56.407 57.689 -1.282 RESID 222 (S): CB 64.090 64.090 63.438 0.652 RESID 223 (P): HA 4.417 4.417 4.484 -0.067 RESID 223 (P): CA 63.805 63.805 63.213 0.592 RESID 223 (P): CB 32.081 32.081 32.271 -0.190 RESID 224 (G): N 109.177 109.177 108.365 0.812 RESID 224 (G): CA 45.182 45.182 44.124 1.058 RESID 225 (A): N 123.624 123.624 122.304 1.320 RESID 225 (A): CA 51.878 51.878 51.853 0.025 RESID 225 (A): CB 19.169 19.169 19.596 -0.426 RESID 226 (A): N 123.209 123.209 125.783 -2.574 RESID 226 (A): HA 4.350 4.350 4.237 0.113 RESID 226 (A): CA 52.535 52.535 53.059 -0.524 RESID 226 (A): CB 19.171 19.171 19.050 0.120 RESID 227 (I): N 120.082 120.082 116.352 3.730 RESID 227 (I): HA 4.177 4.177 4.216 -0.039 RESID 227 (I): CA 61.018 61.018 61.852 -0.834 RESID 227 (I): CB 38.872 38.872 37.644 1.228 RESID 228 (T): N 117.201 117.201 123.336 -6.135 RESID 228 (T): HA 4.187 4.187 4.625 -0.438 RESID 228 (T): CA 57.639 57.639 59.329 -1.690 RESID 228 (T): CB 69.945 69.945 69.065 0.880 RESID 229 (P): HA 4.409 4.409 4.518 -0.109 RESID 229 (P): CA 62.815 62.815 62.472 0.343 RESID 229 (P): CB 32.179 32.179 32.417 -0.238 RESID 230 (L): N 123.595 123.595 127.063 -3.468 RESID 230 (L): HA 4.595 4.595 4.438 0.157 RESID 230 (L): CA 53.030 53.030 53.449 -0.419 RESID 230 (L): CB 41.725 41.725 41.942 -0.217 RESID 231 (P): HA 4.424 4.424 4.458 -0.034 RESID 231 (P): CA 63.144 63.144 64.008 -0.864 RESID 231 (P): CB 32.082 32.082 32.229 -0.147 RESID 232 (S): N 115.140 115.140 112.516 2.624 RESID 232 (S): HA 4.492 4.492 4.660 -0.168 RESID 232 (S): CA 58.152 58.152 57.743 0.409 RESID 232 (S): CB 64.017 64.017 64.811 -0.794 RESID 233 (T): N 115.138 115.138 116.344 -1.206 RESID 233 (T): HA 4.403 4.403 4.471 -0.068 RESID 233 (T): CA 61.889 61.889 61.614 0.275 RESID 233 (T): CB 69.451 69.451 69.622 -0.171 RESID 234 (Q): N 122.022 122.022 121.305 0.717 RESID 234 (Q): HA 4.295 4.295 4.189 0.106 RESID 234 (Q): CA 56.382 56.382 56.557 -0.175 RESID 234 (Q): CB 29.506 29.506 28.182 1.324 RESID 235 (N): N 119.590 119.590 119.289 0.301 RESID 235 (N): HA 4.775 4.775 4.528 0.247 RESID 235 (N): CA 53.191 53.191 53.963 -0.772 RESID 235 (N): CB 39.307 39.307 38.528 0.779 RESID 236 (G): N 109.407 109.407 106.556 2.851 RESID 236 (G): CA 44.727 44.727 44.782 -0.055 RESID 237 (P): HA 4.398 4.398 4.600 -0.202 RESID 237 (P): CA 62.860 62.860 61.498 1.362 RESID 237 (P): CB 32.417 32.417 31.567 0.850 RESID 238 (V): N 120.579 120.579 124.307 -3.728 RESID 238 (V): HA 4.195 4.195 3.878 0.317 RESID 238 (V): CA 61.173 61.173 62.222 -1.049 RESID 238 (V): CB 34.301 34.301 32.461 1.840 RESID 239 (F): N 123.541 123.541 124.806 -1.265 RESID 239 (F): HA 5.488 5.488 5.355 0.133 RESID 239 (F): CA 57.022 57.022 56.511 0.510 RESID 239 (F): CB 42.509 42.509 41.452 1.057 RESID 240 (A): N 120.910 120.910 124.708 -3.798 RESID 240 (A): HA 5.246 5.246 5.470 -0.224 RESID 240 (A): CA 50.223 50.223 50.863 -0.640 RESID 240 (A): CB 23.672 23.672 22.623 1.049 RESID 241 (K): N 121.243 121.243 124.529 -3.286 RESID 241 (K): HA 5.381 5.381 4.901 0.480 RESID 241 (K): CA 53.648 53.648 55.425 -1.777 RESID 241 (K): CB 35.387 35.387 33.858 1.529 RESID 242 (A): N 126.865 126.865 129.245 -2.380 RESID 242 (A): HA 4.777 4.777 4.726 0.051 RESID 242 (A): CA 52.722 52.722 51.749 0.973 RESID 242 (A): CB 19.246 19.246 18.666 0.580 RESID 243 (I): N 118.787 118.787 118.929 -0.142 RESID 243 (I): HA 4.454 4.454 4.244 0.210 RESID 243 (I): CA 60.613 60.613 61.879 -1.266 RESID 243 (I): CB 39.232 39.232 38.511 0.721 RESID 244 (Q): N 121.635 121.635 120.660 0.975 RESID 244 (Q): HA 4.283 4.283 4.434 -0.151 RESID 244 (Q): CA 54.750 54.750 54.558 0.192 RESID 244 (Q): CB 32.262 32.262 32.148 0.114 RESID 245 (K): N 124.348 124.348 123.387 0.961 RESID 245 (K): HA 3.962 3.962 4.222 -0.260 RESID 245 (K): CA 56.413 56.413 57.594 -1.181 RESID 245 (K): CB 33.822 33.822 32.785 1.037 RESID 246 (R): N 127.188 127.188 126.574 0.614 RESID 246 (R): HA 4.662 4.662 4.765 -0.103 RESID 246 (R): CA 56.006 56.006 54.123 1.883 RESID 246 (R): CB 32.987 32.987 30.377 2.611 RESID 247 (V): HA 4.518 4.518 4.555 -0.037 RESID 247 (V): CA 59.559 59.559 58.075 1.484 RESID 248 (P): HA 4.329 4.329 4.432 -0.103 RESID 248 (P): CA 62.064 62.064 62.804 -0.740 RESID 248 (P): CB 33.002 33.002 31.467 1.535 RESID 249 (C): HA 4.260 4.260 4.097 0.163 RESID 249 (C): CA 55.886 55.886 57.210 -1.324 RESID 249 (C): CB 34.146 34.146 29.236 4.910 RESID 250 (A): HA 3.927 3.927 4.014 -0.087 RESID 250 (A): CA 54.881 54.881 54.280 0.601 RESID 250 (A): CB 18.442 18.442 18.552 -0.110 RESID 251 (Y): N 110.680 110.680 113.198 -2.518 RESID 251 (Y): HA 4.490 4.490 4.416 0.074 RESID 251 (Y): CA 56.770 56.770 56.348 0.422 RESID 251 (Y): CB 37.208 37.208 37.717 -0.509 RESID 252 (D): N 121.861 121.861 119.928 1.933 RESID 252 (D): HA 4.760 4.760 4.287 0.473 RESID 252 (D): CA 52.807 52.807 55.530 -2.723 RESID 252 (D): CB 40.449 40.449 40.486 -0.037 RESID 253 (K): N 123.166 123.166 119.531 3.635 RESID 253 (K): HA 4.265 4.265 4.472 -0.207 RESID 253 (K): CA 57.598 57.598 57.270 0.328 RESID 253 (K): CB 32.102 32.102 33.709 -1.607 RESID 254 (T): N 108.359 108.359 111.547 -3.188 RESID 254 (T): HA 4.514 4.514 4.438 0.076 RESID 254 (T): CA 61.588 61.588 61.669 -0.081 RESID 254 (T): CB 69.820 69.820 68.859 0.961 RESID 255 (A): N 124.773 124.773 125.217 -0.444 RESID 255 (A): HA 4.511 4.511 4.669 -0.158 RESID 255 (A): CA 51.921 51.921 50.716 1.205 RESID 255 (A): CB 20.296 20.296 19.480 0.816 RESID 256 (L): N 124.291 124.291 124.658 -0.367 RESID 256 (L): HA 4.328 4.328 4.522 -0.194 RESID 256 (L): CA 54.102 54.102 53.956 0.146 RESID 256 (L): CB 44.665 44.665 43.624 1.041 RESID 257 (A): N 129.605 129.605 129.143 0.462 RESID 257 (A): HA 4.446 4.446 5.025 -0.579 RESID 257 (A): CA 51.731 51.731 51.431 0.300 RESID 257 (A): CB 19.140 19.140 19.089 0.051 RESID 258 (L): N 119.314 119.314 125.830 -6.516 RESID 258 (L): HA 4.783 4.783 4.593 0.190 RESID 258 (L): CA 53.748 53.748 53.895 -0.147 RESID 258 (L): CB 46.415 46.415 44.935 1.480 RESID 259 (E): N 123.840 123.840 122.731 1.109 RESID 259 (E): HA 4.437 4.437 4.486 -0.049 RESID 259 (E): CA 53.556 53.556 54.302 -0.746 RESID 259 (E): CB 31.199 31.199 31.751 -0.552 RESID 260 (V): N 122.142 122.142 121.001 1.141 RESID 260 (V): HA 2.925 2.925 4.259 -1.334 RESID 260 (V): CA 65.971 65.971 63.281 2.690 RESID 260 (V): CB 30.788 30.788 30.840 -0.052 RESID 261 (G): N 116.007 116.007 117.930 -1.923 RESID 261 (G): CA 44.670 44.670 44.652 0.018 RESID 262 (D): N 121.962 121.962 120.965 0.997 RESID 262 (D): HA 4.410 4.410 4.847 -0.437 RESID 262 (D): CA 55.989 55.989 53.030 2.959 RESID 262 (D): CB 41.819 41.819 42.555 -0.736 RESID 263 (I): N 121.474 121.474 123.668 -2.194 RESID 263 (I): HA 4.691 4.691 4.571 0.120 RESID 263 (I): CA 60.106 60.106 59.375 0.731 RESID 263 (I): CB 36.987 36.987 37.832 -0.845 RESID 264 (V): N 128.739 128.739 129.802 -1.063 RESID 264 (V): HA 4.338 4.338 4.073 0.265 RESID 264 (V): CA 60.119 60.119 61.323 -1.204 RESID 264 (V): CB 34.541 34.541 31.392 3.149 RESID 265 (K): N 128.128 128.128 130.038 -1.910 RESID 265 (K): HA 4.343 4.343 4.699 -0.356 RESID 265 (K): CA 55.549 55.549 55.220 0.329 RESID 265 (K): CB 33.148 33.148 32.929 0.219 RESID 266 (V): N 129.602 129.602 127.956 1.646 RESID 266 (V): HA 4.316 4.316 4.479 -0.163 RESID 266 (V): CA 63.648 63.648 61.298 2.350 RESID 266 (V): CB 31.499 31.499 34.048 -2.549 RESID 267 (T): N 120.014 120.014 125.026 -5.012 RESID 267 (T): HA 4.297 4.297 4.823 -0.526 RESID 267 (T): CA 62.574 62.574 63.267 -0.693 RESID 267 (T): CB 68.707 68.707 69.983 -1.276 RESID 268 (R): N 120.869 120.869 124.976 -4.107 RESID 268 (R): HA 4.257 4.257 4.500 -0.243 RESID 268 (R): CA 57.117 57.117 54.574 2.543 RESID 268 (R): CB 33.829 33.829 29.117 4.712 RESID 269 (M): N 125.443 125.443 124.797 0.646 RESID 269 (M): HA 3.196 3.196 4.580 -1.384 RESID 269 (M): CA 53.970 53.970 55.261 -1.291 RESID 269 (M): CB 32.676 32.676 34.749 -2.073 RESID 270 (N): N 119.118 119.118 120.845 -1.727 RESID 270 (N): HA 4.634 4.634 4.886 -0.252 RESID 270 (N): CA 53.644 53.644 51.863 1.781 RESID 270 (N): CB 39.845 39.845 39.342 0.503 RESID 271 (I): N 122.517 122.517 121.440 1.077 RESID 271 (I): HA 4.108 4.108 4.075 0.033 RESID 271 (I): CA 62.604 62.604 61.254 1.350 RESID 271 (I): CB 38.198 38.198 36.425 1.773 RESID 272 (N): HA 4.527 4.527 4.703 -0.176 RESID 272 (N): CA 53.225 53.225 55.151 -1.926 RESID 272 (N): CB 37.565 37.565 37.588 -0.023 RESID 273 (G): N 107.075 107.075 110.173 -3.098 RESID 273 (G): CA 45.635 45.635 44.941 0.694 RESID 274 (Q): N 120.689 120.689 121.162 -0.473 RESID 274 (Q): HA 4.551 4.551 3.119 1.432 RESID 274 (Q): CA 54.556 54.556 56.277 -1.721 RESID 274 (Q): CB 28.572 28.572 28.407 0.166 RESID 275 (W): N 125.527 125.527 121.759 3.768 RESID 275 (W): HA 4.853 4.853 4.871 -0.018 RESID 275 (W): CA 54.454 54.454 55.028 -0.574 RESID 275 (W): CB 32.069 32.069 31.342 0.727 RESID 276 (E): N 119.052 119.052 120.055 -1.003 RESID 276 (E): HA 5.190 5.190 5.305 -0.115 RESID 276 (E): CA 54.288 54.288 55.417 -1.129 RESID 276 (E): CB 33.643 33.643 31.453 2.189 RESID 277 (G): N 111.446 111.446 111.715 -0.269 RESID 277 (G): CA 46.723 46.723 44.027 2.696 RESID 278 (E): N 117.774 117.774 126.590 -8.816 RESID 278 (E): HA 5.761 5.761 4.896 0.865 RESID 278 (E): CA 54.131 54.131 55.043 -0.912 RESID 278 (E): CB 34.534 34.534 28.974 5.560 RESID 279 (V): N 123.844 123.844 123.414 0.430 RESID 279 (V): HA 4.457 4.457 4.242 0.215 RESID 279 (V): CA 61.400 61.400 62.300 -0.900 RESID 279 (V): CB 34.674 34.674 32.594 2.080 RESID 280 (N): N 126.059 126.059 119.985 6.074 RESID 280 (N): HA 4.426 4.426 4.786 -0.360 RESID 280 (N): CA 54.415 54.415 52.829 1.586 RESID 280 (N): CB 37.888 37.888 36.678 1.210 RESID 281 (G): N 104.651 104.651 107.514 -2.863 RESID 281 (G): CA 45.638 45.638 45.871 -0.233 RESID 282 (R): N 122.578 122.578 116.970 5.608 RESID 282 (R): HA 4.587 4.587 4.599 -0.012 RESID 282 (R): CA 55.271 55.271 54.763 0.508 RESID 282 (R): CB 31.757 31.757 32.079 -0.322 RESID 283 (K): N 121.650 121.650 120.279 1.371 RESID 283 (K): HA 5.564 5.564 5.394 0.170 RESID 283 (K): CA 54.693 54.693 54.747 -0.054 RESID 283 (K): CB 36.040 36.040 34.739 1.301 RESID 284 (G): CA 46.011 46.011 44.852 1.159 RESID 285 (L): N 119.679 119.679 121.251 -1.572 RESID 285 (L): HA 5.718 5.718 5.422 0.296 RESID 285 (L): CA 53.656 53.656 54.212 -0.557 RESID 285 (L): CB 44.813 44.813 42.919 1.894 RESID 286 (F): N 118.836 118.836 121.444 -2.608 RESID 286 (F): HA 4.991 4.991 5.010 -0.019 RESID 286 (F): CA 55.362 55.362 54.063 1.299 RESID 286 (F): CB 38.787 38.787 39.666 -0.879 RESID 287 (P): HA 4.757 4.757 4.171 0.586 RESID 287 (P): CA 61.416 61.416 62.036 -0.620 RESID 287 (P): CB 31.718 31.718 32.279 -0.560 RESID 288 (F): HA 3.384 3.384 4.553 -1.169 RESID 288 (F): CA 59.474 59.474 57.682 1.792 RESID 288 (F): CB 34.987 34.987 37.954 -2.967 RESID 289 (T): N 107.955 107.955 113.059 -5.104 RESID 289 (T): HA 3.589 3.589 4.478 -0.889 RESID 289 (T): CA 62.243 62.243 62.085 0.158 RESID 289 (T): CB 69.485 69.485 69.193 0.292 RESID 290 (H): N 119.228 119.228 118.827 0.401 RESID 290 (H): HA 4.196 4.196 4.562 -0.366 RESID 290 (H): CA 57.635 57.635 58.446 -0.811 RESID 290 (H): CB 30.329 30.329 32.057 -1.728 RESID 291 (V): N 110.180 110.180 113.138 -2.958 RESID 291 (V): HA 5.432 5.432 5.326 0.106 RESID 291 (V): CA 58.301 58.301 58.831 -0.530 RESID 291 (V): CB 36.124 36.124 35.241 0.883 RESID 292 (K): N 119.426 119.426 120.212 -0.786 RESID 292 (K): HA 4.857 4.857 4.900 -0.043 RESID 292 (K): CA 54.647 54.647 54.618 0.029 RESID 292 (K): CB 36.066 36.066 35.670 0.396 RESID 293 (I): N 128.690 128.690 124.409 4.281 RESID 293 (I): HA 4.509 4.509 4.315 0.194 RESID 293 (I): CA 62.563 62.563 60.723 1.840 RESID 293 (I): CB 38.076 38.076 36.058 2.018 RESID 294 (F): N 126.639 126.639 127.022 -0.383 RESID 294 (F): HA 4.898 4.898 4.894 0.004 RESID 294 (F): CA 56.335 56.335 55.779 0.555 RESID 294 (F): CB 41.872 41.872 40.978 0.894 RESID 295 (D): N 122.972 122.972 123.240 -0.268 RESID 295 (D): HA 4.980 4.980 4.712 0.268 RESID 295 (D): CA 51.109 51.109 51.695 -0.586 RESID 295 (D): CB 42.157 42.157 42.425 -0.268 RESID 296 (P): HA 4.415 4.415 4.237 0.178 RESID 296 (P): CA 63.547 63.547 64.857 -1.310 RESID 296 (P): CB 32.118 32.118 31.709 0.409 RESID 297 (Q): N 120.700 120.700 113.127 7.573 RESID 297 (Q): HA 4.274 4.274 4.386 -0.112 RESID 297 (Q): CA 56.427 56.427 55.710 0.717 RESID 297 (Q): CB 29.292 29.292 28.540 0.752 RESID 298 (N): HA 4.987 4.987 5.178 -0.191 RESID 298 (N): CA 50.948 50.948 50.976 -0.028 RESID 299 (P): CA 63.406 63.406 63.702 -0.296 RESID 299 (P): CB 31.421 31.421 31.037 0.384 RESID 300 (D): N 119.529 119.529 118.680 0.849 RESID 300 (D): CA 54.178 54.178 55.672 -1.494 RESID 300 (D): CB 40.661 40.661 40.054 0.607 RESID 301 (E): N 120.443 120.443 119.863 0.580 RESID 301 (E): CA 56.188 56.188 55.820 0.368 RESID 301 (E): CB 29.507 29.507 28.582 0.925 N HA C CA CB H RESID 3 (S): ----- -0.040 ----- 1.150 2.438 ----- RESID 4 (A): -1.145 0.220 ----- -0.776 1.685 ----- RESID 5 (R): 2.445 -0.017 ----- 1.440 0.479 ----- RESID 6 (F): -3.554 -0.158 ----- 1.403 -0.909 ----- RESID 7 (D): -0.310 0.382 ----- -3.612 0.122 ----- RESID 8 (S): ----- -0.580 ----- 3.266 ----- ----- RESID 9 (S): -0.354 0.148 ----- -0.852 1.145 ----- RESID 10 (D): -0.709 0.195 ----- -2.374 -1.517 ----- RESID 11 (R): -0.988 ----- ----- -0.640 -0.443 ----- RESID 12 (S): 0.035 0.423 ----- 1.113 -0.060 ----- RESID 13 (A): -0.194 -0.175 ----- 0.120 -0.862 ----- RESID 14 (W): -4.878 0.113 ----- -0.228 1.561 ----- RESID 15 (Y): -1.574 0.459 ----- -1.485 -1.253 ----- RESID 16 (M): -0.025 0.030 ----- -0.994 7.795 ----- RESID 17 (G): -3.078 ----- ----- 0.601 ----- ----- RESID 18 (P): ----- 0.231 ----- -0.135 -1.859 ----- RESID 19 (V): 0.836 -0.102 ----- 0.882 -0.590 ----- RESID 20 (S): 11.521 0.269 ----- -0.754 2.617 ----- RESID 21 (R): 1.547 ----- ----- 0.360 0.476 ----- RESID 22 (Q): -1.076 0.020 ----- -0.352 1.281 ----- RESID 23 (E): 2.874 -0.052 ----- 0.376 2.613 ----- RESID 24 (A): -1.231 -0.174 ----- -0.118 -0.311 ----- RESID 25 (Q): -0.103 -0.160 ----- 1.313 0.713 ----- RESID 26 (T): -0.697 -0.539 ----- 0.465 0.084 ----- RESID 27 (R): -3.687 -0.085 ----- 0.213 0.039 ----- RESID 28 (L): -3.582 -0.095 ----- 1.325 3.338 ----- RESID 29 (Q): 0.566 -0.525 ----- 1.326 -0.397 ----- RESID 30 (G): 3.901 ----- ----- 0.334 ----- ----- RESID 31 (Q): -1.512 0.032 ----- -0.939 0.090 ----- RESID 32 (R): 3.760 -0.155 ----- 0.451 -0.431 ----- RESID 33 (H): -0.370 -0.085 ----- -1.247 -0.816 ----- RESID 34 (G): -3.885 ----- ----- 1.095 ----- ----- RESID 35 (M): 1.852 0.256 ----- -1.432 -0.857 ----- RESID 36 (F): 5.616 0.129 ----- 0.590 2.409 ----- RESID 37 (L): -1.698 -0.566 ----- 0.865 -0.907 ----- RESID 38 (V): -0.837 0.637 ----- -0.063 -0.421 ----- RESID 39 (R): -1.779 0.844 ----- -0.815 1.556 ----- RESID 40 (D): 0.888 -0.504 ----- 0.828 -0.807 ----- RESID 41 (S): -6.626 -0.027 ----- -0.147 -0.522 ----- RESID 42 (S): 6.416 -0.034 ----- 0.795 0.639 ----- RESID 43 (T): ----- -0.083 ----- 0.414 -0.100 ----- RESID 44 (C): ----- 0.345 ----- -4.157 11.548 ----- RESID 45 (P): ----- -0.137 ----- -0.621 0.748 ----- RESID 46 (G): -0.813 ----- ----- 0.461 ----- ----- RESID 47 (D): -1.315 0.620 ----- -1.607 -0.377 ----- RESID 48 (Y): 2.416 -0.354 ----- 0.861 -0.116 ----- RESID 49 (V): -0.988 0.281 ----- -0.512 0.586 ----- RESID 50 (L): -1.849 -0.184 ----- -0.259 1.758 ----- RESID 51 (S): 2.683 0.031 ----- 1.750 0.607 ----- RESID 52 (V): -2.938 0.277 ----- -1.075 0.552 ----- RESID 53 (S): -0.012 -0.725 ----- 0.976 -0.996 ----- RESID 54 (E): 6.681 -0.413 ----- 1.429 -0.986 ----- RESID 55 (N): 9.749 0.288 ----- 0.957 0.590 ----- RESID 56 (S): 1.962 0.201 ----- 0.205 0.093 ----- RESID 57 (R): 6.802 0.296 ----- -0.229 -1.812 ----- RESID 58 (V): 0.234 -0.007 ----- 1.017 2.064 ----- RESID 59 (S): 1.794 0.361 ----- -1.976 2.942 ----- RESID 60 (H): -4.397 0.090 ----- 0.105 3.248 ----- RESID 61 (Y): 0.316 -0.034 ----- 1.022 0.778 ----- RESID 62 (I): 1.135 -0.108 ----- 0.766 -1.213 ----- RESID 63 (I): -1.505 0.308 ----- -0.663 0.466 ----- RESID 64 (N): -4.023 -0.859 ----- 1.781 -0.232 ----- RESID 65 (S): 1.113 -0.014 ----- 0.210 0.092 ----- RESID 66 (L): 0.314 0.244 ----- -1.215 0.863 ----- RESID 68 (N): ----- -0.345 ----- 0.390 -1.393 ----- RESID 69 (R): -8.955 -0.801 ----- 0.721 -5.167 ----- RESID 70 (R): -0.576 0.220 ----- 0.618 -0.461 ----- RESID 71 (F): -1.750 -0.004 ----- 0.235 3.322 ----- RESID 72 (K): -2.085 0.492 ----- -0.088 2.368 ----- RESID 73 (I): -4.519 0.615 ----- -2.684 3.326 ----- RESID 74 (G): -0.317 ----- ----- 0.977 ----- ----- RESID 75 (D): 4.906 0.101 ----- -0.435 -0.958 ----- RESID 76 (Q): -1.893 ----- ----- -1.470 1.895 ----- RESID 77 (E): -3.976 ----- ----- -0.791 2.157 ----- RESID 78 (F): -5.587 0.006 ----- -1.897 4.838 ----- RESID 79 (D): 5.435 -0.234 ----- 1.519 -0.269 ----- RESID 80 (H): -7.791 -0.257 ----- -0.520 0.964 ----- RESID 81 (L): 0.280 -0.248 ----- -0.864 -0.542 ----- RESID 82 (P): ----- -0.060 ----- 2.119 0.165 ----- RESID 83 (A): 5.473 -0.222 ----- 1.371 0.590 ----- RESID 84 (L): 7.740 -0.935 ----- 1.740 1.130 ----- RESID 85 (L): -0.123 -0.377 ----- 0.003 -0.035 ----- RESID 86 (E): 0.077 -0.511 ----- 1.512 -0.056 ----- RESID 87 (F): -0.136 -0.110 ----- 2.120 -0.879 ----- RESID 88 (Y): -0.370 0.943 ----- 2.591 -0.394 ----- RESID 89 (K): 0.017 0.348 ----- 1.330 2.218 ----- RESID 90 (I): 0.218 0.158 ----- -1.252 1.081 ----- RESID 91 (H): -2.870 0.051 ----- -3.212 -0.748 ----- RESID 92 (Y): 6.142 -0.015 ----- -0.311 1.980 ----- RESID 93 (L): 5.745 -0.534 ----- 2.088 -4.054 ----- RESID 94 (D): -0.279 0.338 ----- 1.512 1.072 ----- RESID 95 (T): -11.304 0.186 ----- -1.471 1.650 ----- RESID 96 (T): -1.951 0.359 ----- -0.633 -0.156 ----- RESID 97 (T): -0.869 ----- ----- 0.712 0.296 ----- RESID 98 (L): -5.730 0.185 ----- -0.360 0.735 ----- RESID 99 (I): -0.721 0.202 ----- 0.235 1.790 ----- RESID 100 (E): -3.605 ----- ----- -0.396 0.523 ----- RESID 101 (P): ----- 1.204 ----- -8.832 -0.116 ----- RESID 102 (A): -0.396 0.230 ----- -0.406 -0.492 ----- RESID 103 (P): ----- -0.033 ----- -0.449 -0.211 ----- RESID 104 (R): ----- -0.204 ----- 0.031 ----- ----- RESID 106 (P): ----- ----- ----- -5.088 -0.282 ----- RESID 107 (S): 5.304 ----- ----- 4.128 0.142 ----- RESID 109 (P): ----- ----- ----- -1.903 -1.397 ----- RESID 110 (M): 3.788 ----- ----- 0.757 -3.170 ----- RESID 111 (G): 2.135 ----- ----- -1.112 ----- ----- RESID 112 (S): 1.221 ----- ----- -5.259 -0.126 ----- RESID 114 (S): 2.371 ----- ----- -1.401 0.421 ----- RESID 115 (A): 2.567 ----- ----- -0.966 -0.172 ----- RESID 120 (T): 2.649 ----- ----- 0.028 -2.752 ----- RESID 121 (A): 1.865 ----- ----- -1.458 -0.313 ----- RESID 123 (D): 3.621 ----- ----- -0.531 -3.423 ----- RESID 124 (N): 0.398 ----- ----- 0.469 -2.287 ----- RESID 125 (L): 1.790 ----- ----- -1.263 1.389 ----- RESID 126 (E): 3.298 ----- ----- -1.739 -0.702 ----- RESID 127 (Y): 2.910 ----- ----- -0.674 1.753 ----- RESID 128 (V): -12.510 ----- ----- -3.238 -0.965 ----- RESID 129 (R): -4.907 ----- ----- -0.933 0.147 ----- RESID 130 (T): 2.419 ----- ----- -0.173 -0.990 ----- RESID 131 (L): -1.492 ----- ----- -1.549 0.360 ----- RESID 132 (Y): -6.116 ----- ----- -5.203 3.118 ----- RESID 133 (D): -0.811 ----- ----- -1.027 1.107 ----- RESID 134 (F): -3.814 ----- ----- -2.753 -1.301 ----- RESID 137 (N): 2.004 ----- ----- -9.598 ----- ----- RESID 138 (D): 4.070 ----- ----- -0.517 ----- ----- RESID 139 (A): 2.812 ----- ----- 0.659 -1.752 ----- RESID 140 (E): -2.090 ----- ----- -1.395 -2.446 ----- RESID 141 (D): 2.185 ----- ----- 1.310 -0.940 ----- RESID 142 (L): 1.001 ----- ----- -1.875 -1.279 ----- RESID 144 (F): -6.744 ----- ----- 0.607 -0.692 ----- RESID 145 (K): 2.331 ----- ----- -0.789 -1.349 ----- RESID 146 (K): 2.111 ----- ----- 1.770 2.036 ----- RESID 148 (E): 1.043 ----- ----- 2.818 0.063 ----- RESID 149 (I): -3.625 ----- ----- -0.825 -0.939 ----- RESID 150 (L): 2.558 ----- ----- -0.667 -1.512 ----- RESID 152 (I): -3.638 ----- ----- -2.094 -0.637 ----- RESID 154 (E): 0.025 ----- ----- 0.084 -0.232 ----- RESID 155 (K): -0.052 ----- ----- -0.844 0.888 ----- RESID 157 (E): ----- ----- ----- -0.845 0.915 ----- RESID 158 (E): -1.521 ----- ----- 1.616 -0.593 ----- RESID 159 (Q): -7.261 ----- ----- -2.247 -1.030 ----- RESID 160 (W): 2.143 ----- ----- 0.138 -0.842 ----- RESID 161 (W): -0.797 ----- ----- -2.865 0.326 ----- RESID 162 (S): -5.035 ----- ----- -1.775 0.700 ----- RESID 163 (A): 1.847 ----- ----- -0.099 3.120 ----- RESID 164 (R): -1.001 ----- ----- -0.910 1.975 ----- RESID 165 (N): 1.980 ----- ----- -2.426 -0.381 ----- RESID 166 (K): -2.343 ----- ----- -0.910 -1.177 ----- RESID 167 (D): 2.155 ----- ----- 0.633 0.612 ----- RESID 168 (G): -0.128 ----- ----- -0.602 ----- ----- RESID 169 (R): 2.714 ----- ----- 0.007 -1.153 ----- RESID 171 (G): -1.329 ----- ----- 0.943 ----- ----- RESID 172 (M): -4.126 ----- ----- -1.250 -1.755 ----- RESID 173 (I): -7.355 ----- ----- -1.216 0.328 ----- RESID 174 (P): ----- ----- ----- 5.001 -1.802 ----- RESID 175 (V): 4.091 ----- ----- -7.945 ----- ----- RESID 177 (Y): -0.564 ----- ----- -0.175 -1.461 ----- RESID 178 (V): -1.781 ----- ----- -0.679 -0.591 ----- RESID 179 (E): -0.796 ----- ----- -0.741 -1.959 ----- RESID 180 (K): 3.259 ----- ----- 1.833 -1.494 ----- RESID 181 (L): 0.428 ----- ----- -3.142 -0.338 ----- RESID 182 (V): 12.880 ----- ----- -0.423 -0.507 ----- RESID 183 (R): 7.186 ----- ----- 0.870 1.540 ----- RESID 185 (S): -6.480 ----- ----- 2.405 6.809 ----- RESID 190 (H): ----- ----- ----- -1.612 1.819 ----- RESID 191 (G): -4.004 ----- ----- -0.694 ----- ----- RESID 192 (N): -3.105 -0.573 ----- 5.580 ----- ----- RESID 193 (R): -2.205 ----- ----- ----- ----- ----- RESID 197 (S): ----- -0.192 ----- 0.771 -1.552 ----- RESID 198 (Y): -2.042 -0.192 ----- -0.167 -1.034 ----- RESID 199 (G): 2.230 ----- ----- 0.224 ----- ----- RESID 200 (I): 2.311 ----- ----- -3.220 -0.650 ----- RESID 201 (P): ----- ----- ----- -8.985 -2.847 ----- RESID 202 (E): -0.351 ----- ----- 8.397 0.612 ----- RESID 203 (P): ----- ----- ----- 0.066 0.811 ----- RESID 204 (A): 0.663 -0.341 ----- 0.895 -1.192 ----- RESID 205 (H): 1.210 ----- ----- ----- ----- ----- RESID 209 (Q): 0.982 ----- ----- 6.211 4.201 ----- RESID 210 (P): ----- -0.457 ----- 0.792 ----- ----- RESID 211 (Q): -1.690 -0.238 ----- 0.942 -2.554 ----- RESID 212 (T): ----- ----- ----- ----- -0.725 ----- RESID 213 (T): -9.968 ----- ----- -2.414 0.921 ----- RESID 214 (T): -4.372 ----- ----- 0.077 -0.011 ----- RESID 215 (P): ----- -0.021 ----- 0.459 -0.246 ----- RESID 216 (L): -6.078 ----- ----- -0.279 -0.420 ----- RESID 217 (P): ----- -0.204 ----- 0.066 -0.065 ----- RESID 218 (A): 2.479 -0.263 ----- 0.786 -1.927 ----- RESID 219 (V): -1.215 0.014 ----- -1.704 0.842 ----- RESID 220 (S): 4.086 0.270 ----- -1.044 1.063 ----- RESID 221 (G): 1.747 ----- ----- 0.757 ----- ----- RESID 222 (S): -0.879 -0.047 ----- -1.282 0.652 ----- RESID 223 (P): ----- -0.067 ----- 0.592 -0.190 ----- RESID 224 (G): 0.812 ----- ----- 1.058 ----- ----- RESID 225 (A): 1.320 ----- ----- 0.025 -0.426 ----- RESID 226 (A): -2.574 0.113 ----- -0.524 0.120 ----- RESID 227 (I): 3.730 -0.039 ----- -0.834 1.228 ----- RESID 228 (T): -6.135 -0.438 ----- -1.690 0.880 ----- RESID 229 (P): ----- -0.109 ----- 0.343 -0.238 ----- RESID 230 (L): -3.468 0.157 ----- -0.419 -0.217 ----- RESID 231 (P): ----- -0.034 ----- -0.864 -0.147 ----- RESID 232 (S): 2.624 -0.168 ----- 0.409 -0.794 ----- RESID 233 (T): -1.206 -0.068 ----- 0.275 -0.171 ----- RESID 234 (Q): 0.717 0.106 ----- -0.175 1.324 ----- RESID 235 (N): 0.301 0.247 ----- -0.772 0.779 ----- RESID 236 (G): 2.851 ----- ----- -0.055 ----- ----- RESID 237 (P): ----- -0.202 ----- 1.362 0.850 ----- RESID 238 (V): -3.728 0.317 ----- -1.049 1.840 ----- RESID 239 (F): -1.265 0.133 ----- 0.510 1.057 ----- RESID 240 (A): -3.798 -0.224 ----- -0.640 1.049 ----- RESID 241 (K): -3.286 0.480 ----- -1.777 1.529 ----- RESID 242 (A): -2.380 0.051 ----- 0.973 0.580 ----- RESID 243 (I): -0.142 0.210 ----- -1.266 0.721 ----- RESID 244 (Q): 0.975 -0.151 ----- 0.192 0.114 ----- RESID 245 (K): 0.961 -0.260 ----- -1.181 1.037 ----- RESID 246 (R): 0.614 -0.103 ----- 1.883 2.611 ----- RESID 247 (V): ----- -0.037 ----- 1.484 ----- ----- RESID 248 (P): ----- -0.103 ----- -0.740 1.535 ----- RESID 249 (C): ----- 0.163 ----- -1.324 4.910 ----- RESID 250 (A): ----- -0.087 ----- 0.601 -0.110 ----- RESID 251 (Y): -2.518 0.074 ----- 0.422 -0.509 ----- RESID 252 (D): 1.933 0.473 ----- -2.723 -0.037 ----- RESID 253 (K): 3.635 -0.207 ----- 0.328 -1.607 ----- RESID 254 (T): -3.188 0.076 ----- -0.081 0.961 ----- RESID 255 (A): -0.444 -0.158 ----- 1.205 0.816 ----- RESID 256 (L): -0.367 -0.194 ----- 0.146 1.041 ----- RESID 257 (A): 0.462 -0.579 ----- 0.300 0.051 ----- RESID 258 (L): -6.516 0.190 ----- -0.147 1.480 ----- RESID 259 (E): 1.109 -0.049 ----- -0.746 -0.552 ----- RESID 260 (V): 1.141 -1.334 ----- 2.690 -0.052 ----- RESID 261 (G): -1.923 ----- ----- 0.018 ----- ----- RESID 262 (D): 0.997 -0.437 ----- 2.959 -0.736 ----- RESID 263 (I): -2.194 0.120 ----- 0.731 -0.845 ----- RESID 264 (V): -1.063 0.265 ----- -1.204 3.149 ----- RESID 265 (K): -1.910 -0.356 ----- 0.329 0.219 ----- RESID 266 (V): 1.646 -0.163 ----- 2.350 -2.549 ----- RESID 267 (T): -5.012 -0.526 ----- -0.693 -1.276 ----- RESID 268 (R): -4.107 -0.243 ----- 2.543 4.712 ----- RESID 269 (M): 0.646 -1.384 ----- -1.291 -2.073 ----- RESID 270 (N): -1.727 -0.252 ----- 1.781 0.503 ----- RESID 271 (I): 1.077 0.033 ----- 1.350 1.773 ----- RESID 272 (N): ----- -0.176 ----- -1.926 -0.023 ----- RESID 273 (G): -3.098 ----- ----- 0.694 ----- ----- RESID 274 (Q): -0.473 1.432 ----- -1.721 0.166 ----- RESID 275 (W): 3.768 -0.018 ----- -0.574 0.727 ----- RESID 276 (E): -1.003 -0.115 ----- -1.129 2.189 ----- RESID 277 (G): -0.269 ----- ----- 2.696 ----- ----- RESID 278 (E): -8.816 0.865 ----- -0.912 5.560 ----- RESID 279 (V): 0.430 0.215 ----- -0.900 2.080 ----- RESID 280 (N): 6.074 -0.360 ----- 1.586 1.210 ----- RESID 281 (G): -2.863 ----- ----- -0.233 ----- ----- RESID 282 (R): 5.608 -0.012 ----- 0.508 -0.322 ----- RESID 283 (K): 1.371 0.170 ----- -0.054 1.301 ----- RESID 284 (G): ----- ----- ----- 1.159 ----- ----- RESID 285 (L): -1.572 0.296 ----- -0.557 1.894 ----- RESID 286 (F): -2.608 -0.019 ----- 1.299 -0.879 ----- RESID 287 (P): ----- 0.586 ----- -0.620 -0.560 ----- RESID 288 (F): ----- -1.169 ----- 1.792 -2.967 ----- RESID 289 (T): -5.104 -0.889 ----- 0.158 0.292 ----- RESID 290 (H): 0.401 -0.366 ----- -0.811 -1.728 ----- RESID 291 (V): -2.958 0.106 ----- -0.530 0.883 ----- RESID 292 (K): -0.786 -0.043 ----- 0.029 0.396 ----- RESID 293 (I): 4.281 0.194 ----- 1.840 2.018 ----- RESID 294 (F): -0.383 0.004 ----- 0.555 0.894 ----- RESID 295 (D): -0.268 0.268 ----- -0.586 -0.268 ----- RESID 296 (P): ----- 0.178 ----- -1.310 0.409 ----- RESID 297 (Q): 7.573 -0.112 ----- 0.717 0.752 ----- RESID 298 (N): ----- -0.191 ----- -0.028 ----- ----- RESID 299 (P): ----- ----- ----- -0.296 0.384 ----- RESID 300 (D): 0.849 ----- ----- -1.494 0.607 ----- RESID 301 (E): 0.580 ----- ----- 0.368 0.925 ----- DATA CS_STAT_INFO N RMS: 3.632 ppm Count: 232 Average Difference: 0.242 +/- 3.631 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 182 Average Difference: 0.015 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.932 ppm Count: 268 Average Difference: 0.179 +/- 1.927 ppm DATA CS_STAT_INFO CB RMS: 1.830 ppm Count: 242 Average Difference: -0.318 +/- 1.806 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.521 4.521 4.766 -0.245 RESID 2 (S): CA 58.326 58.326 58.263 0.063 RESID 2 (S): CB 64.062 64.062 65.158 -1.096 RESID 3 (S): HA 4.465 4.465 4.114 0.351 RESID 3 (S): CA 58.374 58.374 59.833 -1.458 RESID 3 (S): CB 63.920 63.920 62.640 1.280 RESID 4 (A): N 124.841 124.841 125.916 -1.075 RESID 4 (A): HA 4.547 4.547 4.496 0.051 RESID 4 (A): CA 52.737 52.737 52.713 0.024 RESID 4 (A): CB 19.741 19.741 19.287 0.454 RESID 5 (R): N 120.288 120.288 126.894 -6.606 RESID 5 (R): HA 4.524 4.524 4.687 -0.163 RESID 5 (R): CA 56.082 56.082 55.686 0.396 RESID 5 (R): CB 30.695 30.695 30.934 -0.239 RESID 6 (F): N 115.382 115.382 119.252 -3.870 RESID 6 (F): HA 4.786 4.786 4.720 0.066 RESID 6 (F): CA 56.640 56.640 56.240 0.400 RESID 6 (F): CB 39.544 39.544 40.583 -1.038 RESID 7 (D): N 121.822 121.822 120.944 0.878 RESID 7 (D): HA 4.846 4.846 4.810 0.036 RESID 7 (D): CA 52.327 52.327 53.788 -1.461 RESID 7 (D): CB 41.298 41.298 41.814 -0.516 RESID 8 (S): HA 3.950 3.950 4.574 -0.624 RESID 8 (S): CA 61.937 61.937 60.281 1.657 RESID 9 (S): N 114.614 114.614 115.087 -0.473 RESID 9 (S): HA 4.529 4.529 4.740 -0.211 RESID 9 (S): CA 59.851 59.851 58.993 0.858 RESID 9 (S): CB 64.246 64.246 64.125 0.121 RESID 10 (D): N 121.795 121.795 123.537 -1.742 RESID 10 (D): HA 4.730 4.730 4.597 0.133 RESID 10 (D): CA 52.432 52.432 53.708 -1.276 RESID 10 (D): CB 39.607 39.607 40.287 -0.680 RESID 11 (R): N 125.283 125.283 125.348 -0.065 RESID 11 (R): CA 57.384 57.384 58.248 -0.864 RESID 11 (R): CB 29.555 29.555 29.893 -0.338 RESID 12 (S): N 112.165 112.165 112.362 -0.197 RESID 12 (S): HA 4.695 4.695 4.199 0.496 RESID 12 (S): CA 60.785 60.785 59.972 0.813 RESID 12 (S): CB 62.889 62.889 62.734 0.155 RESID 13 (A): N 122.212 122.212 121.284 0.928 RESID 13 (A): HA 4.216 4.216 4.620 -0.404 RESID 13 (A): CA 53.562 53.562 53.083 0.479 RESID 13 (A): CB 19.424 19.424 20.044 -0.620 RESID 14 (W): N 107.511 107.511 112.356 -4.845 RESID 14 (W): HA 4.785 4.785 4.655 0.130 RESID 14 (W): CA 55.212 55.212 55.375 -0.163 RESID 14 (W): CB 32.776 32.776 31.052 1.724 RESID 15 (Y): N 122.295 122.295 124.144 -1.849 RESID 15 (Y): HA 5.436 5.436 4.870 0.566 RESID 15 (Y): CA 56.609 56.609 58.081 -1.472 RESID 15 (Y): CB 36.940 36.940 38.451 -1.511 RESID 16 (M): N 125.885 125.885 125.305 0.580 RESID 16 (M): HA 4.462 4.462 4.383 0.079 RESID 16 (M): CA 53.449 53.449 53.527 -0.078 RESID 16 (M): CB 41.114 41.114 32.556 8.558 RESID 17 (G): N 105.263 105.263 108.329 -3.066 RESID 17 (G): CA 45.803 45.803 45.710 0.093 RESID 18 (P): HA 4.675 4.675 4.408 0.267 RESID 18 (P): CA 63.647 63.647 63.641 0.006 RESID 18 (P): CB 29.276 29.276 30.038 -0.762 RESID 19 (V): N 125.399 125.399 121.276 4.123 RESID 19 (V): HA 4.011 4.011 4.386 -0.375 RESID 19 (V): CA 62.355 62.355 60.465 1.889 RESID 19 (V): CB 33.468 33.468 35.371 -1.903 RESID 20 (S): N 123.696 123.696 113.639 10.057 RESID 20 (S): HA 4.453 4.453 4.688 -0.235 RESID 20 (S): CA 57.631 57.631 57.053 0.578 RESID 20 (S): CB 65.951 65.951 64.641 1.310 RESID 21 (R): N 122.653 122.653 122.842 -0.189 RESID 21 (R): CA 60.111 60.111 59.310 0.801 RESID 21 (R): CB 30.334 30.334 29.437 0.897 RESID 22 (Q): N 116.833 116.833 118.851 -2.018 RESID 22 (Q): HA 4.008 4.008 3.991 0.017 RESID 22 (Q): CA 59.095 59.095 59.254 -0.159 RESID 22 (Q): CB 29.249 29.249 28.363 0.886 RESID 23 (E): N 122.053 122.053 119.028 3.025 RESID 23 (E): HA 4.037 4.037 3.993 0.044 RESID 23 (E): CA 59.081 59.081 59.037 0.044 RESID 23 (E): CB 31.896 31.896 29.224 2.672 RESID 24 (A): N 121.674 121.674 121.843 -0.169 RESID 24 (A): HA 3.762 3.762 4.012 -0.250 RESID 24 (A): CA 55.480 55.480 55.090 0.390 RESID 24 (A): CB 18.163 18.163 18.300 -0.137 RESID 25 (Q): N 116.182 116.182 118.062 -1.880 RESID 25 (Q): HA 3.950 3.950 4.109 -0.159 RESID 25 (Q): CA 59.651 59.651 58.567 1.084 RESID 25 (Q): CB 29.308 29.308 28.508 0.800 RESID 26 (T): N 115.450 115.450 115.456 -0.006 RESID 26 (T): HA 3.920 3.920 3.994 -0.074 RESID 26 (T): CA 66.335 66.335 66.264 0.071 RESID 26 (T): CB 68.876 68.876 68.748 0.128 RESID 27 (R): N 119.096 119.096 117.037 2.059 RESID 27 (R): HA 4.047 4.047 4.227 -0.180 RESID 27 (R): CA 58.528 58.528 57.267 1.261 RESID 27 (R): CB 30.184 30.184 30.550 -0.366 RESID 28 (L): N 114.483 114.483 116.315 -1.832 RESID 28 (L): HA 4.325 4.325 4.518 -0.193 RESID 28 (L): CA 55.143 55.143 54.257 0.886 RESID 28 (L): CB 44.902 44.902 43.523 1.379 RESID 29 (Q): N 121.312 121.312 121.126 0.186 RESID 29 (Q): HA 3.856 3.856 4.206 -0.350 RESID 29 (Q): CA 57.691 57.691 56.981 0.710 RESID 29 (Q): CB 27.293 27.293 28.543 -1.250 RESID 30 (G): N 116.629 116.629 114.806 1.823 RESID 30 (G): CA 45.491 45.491 45.249 0.242 RESID 31 (Q): N 117.931 117.931 120.248 -2.317 RESID 31 (Q): HA 4.329 4.329 4.347 -0.018 RESID 31 (Q): CA 53.910 53.910 55.380 -1.470 RESID 31 (Q): CB 29.574 29.574 29.727 -0.153 RESID 32 (R): N 124.158 124.158 117.431 6.727 RESID 32 (R): HA 3.940 3.940 4.215 -0.276 RESID 32 (R): CA 56.770 56.770 56.683 0.087 RESID 32 (R): CB 30.074 30.074 30.828 -0.754 RESID 33 (H): N 122.068 122.068 119.156 2.912 RESID 33 (H): HA 4.627 4.627 4.680 -0.053 RESID 33 (H): CA 55.858 55.858 55.724 0.134 RESID 33 (H): CB 28.648 28.648 30.869 -2.220 RESID 34 (G): N 109.357 109.357 111.006 -1.649 RESID 34 (G): CA 45.967 45.967 45.165 0.802 RESID 35 (M): N 125.156 125.156 122.342 2.814 RESID 35 (M): HA 5.750 5.750 5.537 0.213 RESID 35 (M): CA 55.762 55.762 56.257 -0.495 RESID 35 (M): CB 32.706 32.706 33.717 -1.011 RESID 36 (F): N 123.311 123.311 118.310 5.001 RESID 36 (F): HA 5.985 5.985 5.875 0.110 RESID 36 (F): CA 55.755 55.755 55.157 0.598 RESID 36 (F): CB 45.197 45.197 42.952 2.245 RESID 37 (L): N 114.733 114.733 115.483 -0.750 RESID 37 (L): HA 4.489 4.489 5.064 -0.575 RESID 37 (L): CA 55.382 55.382 54.735 0.647 RESID 37 (L): CB 44.791 44.791 45.670 -0.879 RESID 38 (V): N 121.122 121.122 121.285 -0.163 RESID 38 (V): HA 5.504 5.504 5.080 0.424 RESID 38 (V): CA 61.316 61.316 61.306 0.010 RESID 38 (V): CB 33.302 33.302 33.542 -0.240 RESID 39 (R): N 123.982 123.982 127.398 -3.416 RESID 39 (R): HA 5.444 5.444 5.050 0.394 RESID 39 (R): CA 52.558 52.558 53.305 -0.747 RESID 39 (R): CB 34.980 34.980 32.805 2.175 RESID 40 (D): N 122.330 122.330 119.900 2.430 RESID 40 (D): HA 4.785 4.785 5.181 -0.396 RESID 40 (D): CA 55.334 55.334 54.681 0.653 RESID 40 (D): CB 40.650 40.650 43.045 -2.395 RESID 41 (S): N 114.352 114.352 118.755 -4.403 RESID 41 (S): HA 4.506 4.506 4.695 -0.189 RESID 41 (S): CA 57.525 57.525 56.813 0.712 RESID 41 (S): CB 63.706 63.706 64.199 -0.493 RESID 42 (S): N 126.932 126.932 114.920 12.012 RESID 42 (S): HA 4.410 4.410 4.837 -0.427 RESID 42 (S): CA 60.362 60.362 58.853 1.509 RESID 42 (S): CB 63.707 63.707 63.836 -0.129 RESID 43 (T): HA 4.097 4.097 4.217 -0.120 RESID 43 (T): CA 64.722 64.722 64.005 0.717 RESID 43 (T): CB 69.439 69.439 69.514 -0.076 RESID 44 (C): HA 5.100 5.100 4.763 0.337 RESID 44 (C): CA 51.779 51.779 55.782 -4.003 RESID 44 (C): CB 41.314 41.314 30.258 11.056 RESID 45 (P): HA 4.278 4.278 4.300 -0.022 RESID 45 (P): CA 64.151 64.151 64.133 0.018 RESID 45 (P): CB 31.596 31.596 30.012 1.585 RESID 46 (G): N 114.458 114.458 112.928 1.530 RESID 46 (G): CA 45.225 45.225 44.928 0.297 RESID 47 (D): N 121.015 121.015 122.519 -1.504 RESID 47 (D): HA 5.235 5.235 4.794 0.441 RESID 47 (D): CA 53.591 53.591 54.380 -0.789 RESID 47 (D): CB 41.707 41.707 41.552 0.155 RESID 48 (Y): N 118.644 118.644 118.156 0.488 RESID 48 (Y): HA 5.431 5.431 5.265 0.166 RESID 48 (Y): CA 56.891 56.891 56.139 0.752 RESID 48 (Y): CB 43.274 43.274 43.238 0.036 RESID 49 (V): N 118.255 118.255 118.793 -0.538 RESID 49 (V): HA 4.800 4.800 4.531 0.269 RESID 49 (V): CA 61.439 61.439 61.811 -0.372 RESID 49 (V): CB 35.388 35.388 34.102 1.286 RESID 50 (L): N 129.274 129.274 131.073 -1.799 RESID 50 (L): HA 5.033 5.033 5.144 -0.111 RESID 50 (L): CA 53.352 53.352 53.554 -0.202 RESID 50 (L): CB 44.062 44.062 42.199 1.863 RESID 51 (S): N 126.789 126.789 124.136 2.653 RESID 51 (S): HA 5.731 5.731 5.001 0.730 RESID 51 (S): CA 58.834 58.834 57.528 1.306 RESID 51 (S): CB 64.977 64.977 63.409 1.568 RESID 52 (V): N 121.777 121.777 127.207 -5.430 RESID 52 (V): HA 5.066 5.066 4.574 0.492 RESID 52 (V): CA 59.535 59.535 60.930 -1.395 RESID 52 (V): CB 36.834 36.834 34.664 2.170 RESID 53 (S): N 120.543 120.543 121.406 -0.863 RESID 53 (S): HA 4.811 4.811 4.638 0.173 RESID 53 (S): CA 57.496 57.496 57.411 0.085 RESID 53 (S): CB 62.623 62.623 63.637 -1.014 RESID 54 (E): N 132.514 132.514 127.483 5.031 RESID 54 (E): HA 4.250 4.250 4.212 0.038 RESID 54 (E): CA 56.999 56.999 55.216 1.783 RESID 54 (E): CB 32.556 32.556 33.046 -0.490 RESID 55 (N): N 126.517 126.517 119.625 6.892 RESID 55 (N): HA 4.220 4.220 4.138 0.082 RESID 55 (N): CA 54.770 54.770 54.465 0.305 RESID 55 (N): CB 37.314 37.314 37.519 -0.205 RESID 56 (S): N 111.183 111.183 110.381 0.802 RESID 56 (S): HA 4.334 4.334 4.050 0.284 RESID 56 (S): CA 59.966 59.966 59.190 0.776 RESID 56 (S): CB 62.242 62.242 62.607 -0.365 RESID 57 (R): N 121.764 121.764 116.190 5.574 RESID 57 (R): HA 5.167 5.167 4.401 0.766 RESID 57 (R): CA 54.550 54.550 55.343 -0.793 RESID 57 (R): CB 31.886 31.886 30.631 1.254 RESID 58 (V): N 121.800 121.800 124.627 -2.827 RESID 58 (V): HA 4.768 4.768 4.219 0.549 RESID 58 (V): CA 61.818 61.818 62.415 -0.597 RESID 58 (V): CB 34.135 34.135 31.530 2.605 RESID 59 (S): N 124.047 124.047 123.046 1.001 RESID 59 (S): HA 4.462 4.462 4.273 0.189 RESID 59 (S): CA 56.629 56.629 58.480 -1.851 RESID 59 (S): CB 66.218 66.218 63.382 2.837 RESID 60 (H): N 121.224 121.224 126.337 -5.113 RESID 60 (H): HA 4.885 4.885 4.695 0.190 RESID 60 (H): CA 54.900 54.900 55.138 -0.238 RESID 60 (H): CB 32.331 32.331 28.832 3.499 RESID 61 (Y): N 124.554 124.554 124.146 0.408 RESID 61 (Y): HA 4.655 4.655 4.704 -0.049 RESID 61 (Y): CA 57.409 57.409 57.126 0.283 RESID 61 (Y): CB 39.785 39.785 37.593 2.192 RESID 62 (I): N 126.012 126.012 124.537 1.475 RESID 62 (I): HA 4.298 4.298 4.354 -0.056 RESID 62 (I): CA 61.908 61.908 61.830 0.078 RESID 62 (I): CB 38.321 38.321 39.474 -1.153 RESID 63 (I): N 128.058 128.058 128.264 -0.206 RESID 63 (I): HA 4.788 4.788 4.776 0.012 RESID 63 (I): CA 59.629 59.629 59.781 -0.152 RESID 63 (I): CB 39.747 39.747 38.727 1.020 RESID 64 (N): N 123.459 123.459 126.834 -3.375 RESID 64 (N): HA 4.857 4.857 5.057 -0.200 RESID 64 (N): CA 53.736 53.736 53.648 0.088 RESID 64 (N): CB 41.531 41.531 39.944 1.587 RESID 65 (S): N 121.157 121.157 118.304 2.853 RESID 65 (S): HA 4.548 4.548 4.596 -0.048 RESID 65 (S): CA 58.306 58.306 58.347 -0.041 RESID 65 (S): CB 62.878 62.878 63.102 -0.225 RESID 66 (L): N 127.550 127.550 129.581 -2.031 RESID 66 (L): HA 4.605 4.605 4.726 -0.121 RESID 66 (L): CA 52.888 52.888 52.676 0.212 RESID 66 (L): CB 41.799 41.799 41.575 0.224 RESID 68 (N): HA 4.386 4.386 4.621 -0.235 RESID 68 (N): CA 53.365 53.365 53.047 0.318 RESID 68 (N): CB 36.778 36.778 37.927 -1.149 RESID 69 (R): N 111.626 111.626 113.542 -1.916 RESID 69 (R): HA 3.876 3.876 3.783 0.093 RESID 69 (R): CA 57.393 57.393 57.244 0.149 RESID 69 (R): CB 26.665 26.665 27.212 -0.547 RESID 70 (R): N 115.924 115.924 116.672 -0.748 RESID 70 (R): HA 4.556 4.556 4.792 -0.236 RESID 70 (R): CA 55.509 55.509 53.721 1.788 RESID 70 (R): CB 31.771 31.771 33.879 -2.108 RESID 71 (F): N 116.464 116.464 120.242 -3.778 RESID 71 (F): HA 5.322 5.322 5.294 0.028 RESID 71 (F): CA 57.528 57.528 56.407 1.121 RESID 71 (F): CB 44.115 44.115 40.450 3.665 RESID 72 (K): N 123.628 123.628 126.606 -2.978 RESID 72 (K): HA 5.483 5.483 4.785 0.698 RESID 72 (K): CA 54.855 54.855 55.157 -0.302 RESID 72 (K): CB 37.710 37.710 34.828 2.882 RESID 73 (I): N 125.100 125.100 129.322 -4.222 RESID 73 (I): HA 4.955 4.955 4.761 0.194 RESID 73 (I): CA 58.935 58.935 59.787 -0.852 RESID 73 (I): CB 40.965 40.965 38.292 2.673 RESID 74 (G): N 117.261 117.261 117.002 0.259 RESID 74 (G): CA 47.401 47.401 45.170 2.231 RESID 75 (D): N 125.377 125.377 123.069 2.308 RESID 75 (D): HA 4.713 4.713 4.150 0.563 RESID 75 (D): CA 53.815 53.815 56.967 -3.152 RESID 75 (D): CB 41.288 41.288 40.236 1.052 RESID 76 (Q): N 120.368 120.368 121.665 -1.297 RESID 76 (Q): CA 54.254 54.254 54.926 -0.672 RESID 76 (Q): CB 31.248 31.248 29.599 1.649 RESID 77 (E): N 120.435 120.435 122.320 -1.885 RESID 77 (E): CA 54.203 54.203 54.884 -0.681 RESID 77 (E): CB 33.141 33.141 30.866 2.275 RESID 78 (F): N 118.302 118.302 123.377 -5.075 RESID 78 (F): HA 4.652 4.652 4.712 -0.060 RESID 78 (F): CA 57.160 57.160 56.462 0.698 RESID 78 (F): CB 45.405 45.405 41.074 4.331 RESID 79 (D): N 119.738 119.738 118.957 0.781 RESID 79 (D): HA 4.462 4.462 4.327 0.135 RESID 79 (D): CA 56.629 56.629 56.933 -0.304 RESID 79 (D): CB 41.697 41.697 40.813 0.884 RESID 80 (H): N 108.093 108.093 110.365 -2.272 RESID 80 (H): HA 5.022 5.022 5.085 -0.063 RESID 80 (H): CA 54.223 54.223 55.172 -0.949 RESID 80 (H): CB 32.205 32.205 30.887 1.317 RESID 81 (L): N 120.710 120.710 120.958 -0.248 RESID 81 (L): HA 3.804 3.804 4.146 -0.342 RESID 81 (L): CA 58.709 58.709 60.116 -1.407 RESID 81 (L): CB 39.646 39.646 40.046 -0.400 RESID 82 (P): HA 4.020 4.020 4.358 -0.338 RESID 82 (P): CA 67.025 67.025 64.755 2.269 RESID 82 (P): CB 30.962 30.962 30.815 0.147 RESID 83 (A): N 124.281 124.281 120.872 3.409 RESID 83 (A): HA 4.019 4.019 4.251 -0.232 RESID 83 (A): CA 54.985 54.985 54.461 0.524 RESID 83 (A): CB 18.536 18.536 18.627 -0.091 RESID 84 (L): N 123.070 123.070 117.600 5.470 RESID 84 (L): HA 1.917 1.917 2.954 -1.037 RESID 84 (L): CA 58.261 58.261 57.085 1.176 RESID 84 (L): CB 42.544 42.544 41.003 1.541 RESID 85 (L): N 117.940 117.940 118.812 -0.872 RESID 85 (L): HA 3.463 3.463 3.738 -0.275 RESID 85 (L): CA 57.522 57.522 57.661 -0.140 RESID 85 (L): CB 41.242 41.242 41.095 0.147 RESID 86 (E): N 115.782 115.782 118.232 -2.450 RESID 86 (E): HA 3.540 3.540 3.949 -0.409 RESID 86 (E): CA 58.943 58.943 58.902 0.041 RESID 86 (E): CB 29.561 29.561 29.447 0.115 RESID 87 (F): N 120.966 120.966 120.746 0.220 RESID 87 (F): HA 4.122 4.122 4.123 -0.001 RESID 87 (F): CA 62.090 62.090 60.406 1.685 RESID 87 (F): CB 39.310 39.310 39.074 0.236 RESID 88 (Y): N 116.579 116.579 115.928 0.651 RESID 88 (Y): HA 4.933 4.933 4.349 0.584 RESID 88 (Y): CA 61.333 61.333 57.508 3.825 RESID 88 (Y): CB 36.539 36.539 37.064 -0.525 RESID 89 (K): N 117.844 117.844 119.562 -1.718 RESID 89 (K): HA 4.466 4.466 4.156 0.310 RESID 89 (K): CA 59.486 59.486 57.700 1.786 RESID 89 (K): CB 34.523 34.523 32.458 2.066 RESID 90 (I): N 110.972 110.972 110.015 0.957 RESID 90 (I): HA 4.181 4.181 4.244 -0.063 RESID 90 (I): CA 60.516 60.516 61.230 -0.714 RESID 90 (I): CB 39.979 39.979 38.939 1.040 RESID 91 (H): N 118.555 118.555 120.751 -2.196 RESID 91 (H): HA 4.357 4.357 4.337 0.020 RESID 91 (H): CA 55.066 55.066 57.422 -2.356 RESID 91 (H): CB 29.756 29.756 31.555 -1.799 RESID 92 (Y): N 118.135 118.135 115.304 2.831 RESID 92 (Y): HA 4.131 4.131 4.365 -0.234 RESID 92 (Y): CA 58.627 58.627 58.289 0.338 RESID 92 (Y): CB 39.481 39.481 35.666 3.815 RESID 93 (L): N 123.572 123.572 123.156 0.416 RESID 93 (L): HA 4.104 4.104 3.819 0.285 RESID 93 (L): CA 56.381 56.381 57.347 -0.966 RESID 93 (L): CB 38.896 38.896 42.081 -3.185 RESID 94 (D): N 118.194 118.194 112.520 5.674 RESID 94 (D): HA 4.940 4.940 4.920 0.020 RESID 94 (D): CA 56.235 56.235 52.751 3.484 RESID 94 (D): CB 42.078 42.078 40.651 1.427 RESID 95 (T): N 104.844 104.844 115.090 -10.246 RESID 95 (T): HA 4.318 4.318 3.921 0.397 RESID 95 (T): CA 60.756 60.756 64.932 -4.176 RESID 95 (T): CB 71.058 71.058 68.562 2.496 RESID 96 (T): N 116.785 116.785 115.112 1.673 RESID 96 (T): HA 5.129 5.129 4.808 0.321 RESID 96 (T): CA 60.762 60.762 60.173 0.589 RESID 96 (T): CB 71.425 71.425 71.387 0.038 RESID 97 (T): N 114.324 114.324 114.674 -0.350 RESID 97 (T): CA 60.383 60.383 59.275 1.108 RESID 97 (T): CB 70.415 70.415 70.587 -0.172 RESID 98 (L): N 116.669 116.669 122.374 -5.705 RESID 98 (L): HA 4.250 4.250 4.005 0.245 RESID 98 (L): CA 54.914 54.914 55.645 -0.731 RESID 98 (L): CB 41.172 41.172 40.430 0.742 RESID 99 (I): N 122.921 122.921 123.558 -0.637 RESID 99 (I): HA 4.415 4.415 4.234 0.181 RESID 99 (I): CA 62.183 62.183 61.774 0.409 RESID 99 (I): CB 40.252 40.252 38.932 1.320 RESID 100 (E): N 114.120 114.120 116.812 -2.692 RESID 100 (E): CA 52.910 52.910 53.245 -0.335 RESID 100 (E): CB 31.155 31.155 32.771 -1.616 RESID 101 (P): HA 4.952 4.952 3.786 1.166 RESID 101 (P): CA 53.312 53.312 62.462 -9.150 RESID 101 (P): CB 31.598 31.598 31.922 -0.324 RESID 102 (A): N 125.844 125.844 124.327 1.517 RESID 102 (A): HA 4.516 4.516 4.355 0.161 RESID 102 (A): CA 49.852 49.852 50.421 -0.569 RESID 102 (A): CB 17.829 17.829 18.144 -0.315 RESID 103 (P): HA 4.283 4.283 4.381 -0.098 RESID 103 (P): CA 62.435 62.435 63.312 -0.877 RESID 103 (P): CB 32.145 32.145 31.895 0.250 RESID 104 (R): HA 4.004 4.004 4.033 -0.029 RESID 104 (R): CA 56.660 56.660 57.939 -1.279 RESID 106 (P): CA 57.867 57.867 62.867 -5.000 RESID 106 (P): CB 31.942 31.942 32.524 -0.582 RESID 107 (S): N 121.197 121.197 114.563 6.634 RESID 107 (S): CA 61.772 61.772 55.119 6.653 RESID 107 (S): CB 63.234 63.234 64.035 -0.801 RESID 109 (P): CA 62.638 62.638 62.175 0.464 RESID 109 (P): CB 30.970 30.970 31.945 -0.975 RESID 110 (M): N 120.729 120.729 116.638 4.091 RESID 110 (M): CA 55.310 55.310 56.843 -1.533 RESID 110 (M): CB 32.202 32.202 32.401 -0.199 RESID 111 (G): N 110.164 110.164 106.156 4.008 RESID 111 (G): CA 44.951 44.951 44.554 0.397 RESID 112 (S): N 116.751 116.751 113.811 2.940 RESID 112 (S): CA 55.948 55.948 59.137 -3.189 RESID 112 (S): CB 62.745 62.745 61.956 0.789 RESID 114 (S): N 119.093 119.093 122.052 -2.959 RESID 114 (S): CA 58.005 58.005 58.634 -0.629 RESID 114 (S): CB 63.169 63.169 62.619 0.550 RESID 115 (A): N 126.823 126.823 129.318 -2.495 RESID 115 (A): CA 51.561 51.561 49.221 2.340 RESID 115 (A): CB 17.714 17.714 19.222 -1.508 RESID 120 (T): N 113.858 113.858 116.212 -2.354 RESID 120 (T): CA 61.215 61.215 65.297 -4.082 RESID 120 (T): CB 69.508 69.508 68.083 1.425 RESID 121 (A): N 125.807 125.807 120.550 5.257 RESID 121 (A): CA 52.281 52.281 52.455 -0.174 RESID 121 (A): CB 18.623 18.623 19.418 -0.794 RESID 123 (D): N 120.411 120.411 117.426 2.985 RESID 123 (D): CA 54.167 54.167 55.277 -1.110 RESID 123 (D): CB 40.695 40.695 40.930 -0.235 RESID 124 (N): N 118.149 118.149 116.128 2.021 RESID 124 (N): CA 52.771 52.771 53.569 -0.798 RESID 124 (N): CB 38.304 38.304 38.610 -0.306 RESID 125 (L): N 121.358 121.358 119.487 1.871 RESID 125 (L): CA 54.428 54.428 55.754 -1.326 RESID 125 (L): CB 41.350 41.350 40.800 0.550 RESID 126 (E): N 122.408 122.408 117.824 4.584 RESID 126 (E): CA 54.855 54.855 56.321 -1.466 RESID 126 (E): CB 30.472 30.472 30.907 -0.435 RESID 127 (Y): N 122.790 122.790 120.608 2.182 RESID 127 (Y): CA 56.528 56.528 57.255 -0.727 RESID 127 (Y): CB 40.982 40.982 39.600 1.382 RESID 128 (V): N 112.454 112.454 125.225 -12.771 RESID 128 (V): CA 57.940 57.940 60.203 -2.263 RESID 128 (V): CB 34.935 34.935 35.439 -0.504 RESID 129 (R): N 120.378 120.378 124.877 -4.499 RESID 129 (R): CA 52.534 52.534 53.684 -1.150 RESID 129 (R): CB 32.942 32.942 32.666 0.276 RESID 130 (T): N 116.642 116.642 114.082 2.560 RESID 130 (T): CA 60.618 60.618 60.736 -0.118 RESID 130 (T): CB 69.170 69.170 69.780 -0.610 RESID 131 (L): N 122.909 122.909 125.661 -2.752 RESID 131 (L): CA 55.122 55.122 56.840 -1.718 RESID 131 (L): CB 43.108 43.108 42.098 1.010 RESID 132 (Y): N 112.904 112.904 120.196 -7.292 RESID 132 (Y): CA 54.230 54.230 60.575 -6.345 RESID 132 (Y): CB 42.672 42.672 39.038 3.634 RESID 133 (D): N 118.068 118.068 118.901 -0.833 RESID 133 (D): CA 54.351 54.351 55.294 -0.943 RESID 133 (D): CB 41.241 41.241 40.036 1.205 RESID 134 (F): N 121.035 121.035 123.825 -2.790 RESID 134 (F): CA 52.552 52.552 53.957 -1.405 RESID 134 (F): CB 41.217 41.217 41.307 -0.090 RESID 137 (N): N 119.181 119.181 115.605 3.576 RESID 137 (N): CA 44.670 44.670 54.332 -9.662 RESID 138 (D): N 120.719 120.719 118.063 2.656 RESID 138 (D): CA 52.992 52.992 53.212 -0.220 RESID 139 (A): N 124.259 124.259 121.357 2.902 RESID 139 (A): CA 54.513 54.513 54.068 0.445 RESID 139 (A): CB 18.045 18.045 19.554 -1.509 RESID 140 (E): N 115.408 115.408 117.531 -2.123 RESID 140 (E): CA 56.181 56.181 58.173 -1.992 RESID 140 (E): CB 28.619 28.619 29.990 -1.371 RESID 141 (D): N 121.886 121.886 119.189 2.697 RESID 141 (D): CA 54.736 54.736 53.419 1.317 RESID 141 (D): CB 41.305 41.305 42.889 -1.584 RESID 142 (L): N 127.676 127.676 126.271 1.405 RESID 142 (L): CA 50.955 50.955 52.998 -2.043 RESID 142 (L): CB 42.343 42.343 43.719 -1.376 RESID 144 (F): N 114.466 114.466 120.874 -6.408 RESID 144 (F): CA 55.543 55.543 56.216 -0.673 RESID 144 (F): CB 40.581 40.581 40.446 0.136 RESID 145 (K): N 121.343 121.343 116.369 4.974 RESID 145 (K): CA 53.043 53.043 54.103 -1.060 RESID 145 (K): CB 33.804 33.804 36.276 -2.472 RESID 146 (K): N 123.398 123.398 120.993 2.405 RESID 146 (K): CA 57.883 57.883 56.043 1.840 RESID 146 (K): CB 32.008 32.008 30.004 2.004 RESID 148 (E): N 121.385 121.385 120.527 0.858 RESID 148 (E): CA 56.867 56.867 54.919 1.948 RESID 148 (E): CB 31.649 31.649 32.029 -0.380 RESID 149 (I): N 120.191 120.191 123.807 -3.616 RESID 149 (I): CA 58.621 58.621 60.208 -1.587 RESID 149 (I): CB 36.952 36.952 38.850 -1.898 RESID 150 (L): N 126.835 126.835 125.746 1.089 RESID 150 (L): CA 51.967 51.967 52.930 -0.963 RESID 150 (L): CB 44.182 44.182 45.887 -1.705 RESID 152 (I): N 125.048 125.048 128.794 -3.746 RESID 152 (I): CA 58.331 58.331 60.172 -1.841 RESID 152 (I): CB 34.093 34.093 35.265 -1.172 RESID 154 (E): N 117.382 117.382 117.409 -0.027 RESID 154 (E): CA 55.289 55.289 54.820 0.469 RESID 154 (E): CB 32.842 32.842 33.062 -0.220 RESID 155 (K): N 121.274 121.274 124.354 -3.080 RESID 155 (K): CA 53.022 53.022 52.863 0.159 RESID 155 (K): CB 32.663 32.663 32.243 0.420 RESID 157 (E): CA 53.785 53.785 54.093 -0.308 RESID 157 (E): CB 32.685 32.685 31.491 1.194 RESID 158 (E): N 117.530 117.530 118.783 -1.253 RESID 158 (E): CA 59.044 59.044 57.687 1.357 RESID 158 (E): CB 29.706 29.706 30.232 -0.526 RESID 159 (Q): N 110.990 110.990 116.765 -5.775 RESID 159 (Q): CA 54.942 54.942 56.434 -1.492 RESID 159 (Q): CB 28.572 28.572 29.878 -1.306 RESID 160 (W): N 120.001 120.001 119.809 0.192 RESID 160 (W): CA 56.175 56.175 56.523 -0.348 RESID 160 (W): CB 31.796 31.796 32.601 -0.805 RESID 161 (W): N 120.704 120.704 121.228 -0.524 RESID 161 (W): CA 51.889 51.889 54.974 -3.085 RESID 161 (W): CB 32.772 32.772 32.059 0.713 RESID 162 (S): N 115.780 115.780 119.738 -3.958 RESID 162 (S): CA 57.011 57.011 58.363 -1.352 RESID 162 (S): CB 63.948 63.948 63.707 0.241 RESID 163 (A): N 130.675 130.675 128.403 2.272 RESID 163 (A): CA 50.029 50.029 50.048 -0.019 RESID 163 (A): CB 25.500 25.500 22.814 2.686 RESID 164 (R): N 117.594 117.594 120.163 -2.569 RESID 164 (R): CA 52.975 52.975 54.291 -1.317 RESID 164 (R): CB 34.260 34.260 31.026 3.234 RESID 165 (N): N 123.886 123.886 123.517 0.369 RESID 165 (N): CA 50.332 50.332 52.674 -2.342 RESID 165 (N): CB 39.487 39.487 40.139 -0.652 RESID 166 (K): N 118.469 118.469 119.530 -1.061 RESID 166 (K): CA 58.430 58.430 59.497 -1.067 RESID 166 (K): CB 30.918 30.918 32.413 -1.495 RESID 167 (D): N 118.177 118.177 116.634 1.543 RESID 167 (D): CA 54.212 54.212 56.680 -2.468 RESID 167 (D): CB 41.178 41.178 41.082 0.096 RESID 168 (G): N 107.922 107.922 105.081 2.841 RESID 168 (G): CA 44.783 44.783 44.926 -0.143 RESID 169 (R): N 124.284 124.284 121.170 3.114 RESID 169 (R): CA 56.106 56.106 56.687 -0.581 RESID 169 (R): CB 29.648 29.648 31.043 -1.395 RESID 171 (G): N 112.491 112.491 114.489 -1.998 RESID 171 (G): CA 45.361 45.361 44.644 0.717 RESID 172 (M): N 117.288 117.288 120.480 -3.192 RESID 172 (M): CA 53.536 53.536 54.439 -0.903 RESID 172 (M): CB 30.838 30.838 33.564 -2.726 RESID 173 (I): N 113.348 113.348 118.140 -4.792 RESID 173 (I): CA 56.284 56.284 57.910 -1.626 RESID 173 (I): CB 40.870 40.870 40.721 0.149 RESID 174 (P): CA 66.290 66.290 61.503 4.787 RESID 174 (P): CB 28.993 28.993 30.405 -1.412 RESID 175 (V): N 127.997 127.997 124.407 3.590 RESID 175 (V): CA 59.356 59.356 67.895 -8.539 RESID 177 (Y): N 115.832 115.832 115.407 0.425 RESID 177 (Y): CA 56.756 56.756 56.653 0.103 RESID 177 (Y): CB 37.507 37.507 38.589 -1.082 RESID 178 (V): N 111.416 111.416 115.971 -4.555 RESID 178 (V): CA 58.307 58.307 59.372 -1.065 RESID 178 (V): CB 34.602 34.602 34.116 0.486 RESID 179 (E): N 118.608 118.608 120.221 -1.613 RESID 179 (E): CA 53.114 53.114 56.243 -3.129 RESID 179 (E): CB 32.712 32.712 30.255 2.457 RESID 180 (K): N 124.230 124.230 120.684 3.546 RESID 180 (K): CA 57.318 57.318 55.695 1.623 RESID 180 (K): CB 31.675 31.675 31.880 -0.205 RESID 181 (L): N 125.291 125.291 124.708 0.583 RESID 181 (L): CA 54.470 54.470 57.373 -2.903 RESID 181 (L): CB 41.625 41.625 42.900 -1.275 RESID 182 (V): N 123.378 123.378 115.018 8.360 RESID 182 (V): CA 61.613 61.613 62.836 -1.223 RESID 182 (V): CB 32.085 32.085 29.378 2.707 RESID 183 (R): N 125.862 125.862 125.281 0.581 RESID 183 (R): CA 57.801 57.801 56.476 1.325 RESID 183 (R): CB 30.091 30.091 32.938 -2.847 RESID 185 (S): N 116.511 116.511 118.796 -2.285 RESID 185 (S): CA 58.428 58.428 58.158 0.270 RESID 185 (S): CB 69.737 69.737 63.300 6.437 RESID 190 (H): CA 54.229 54.229 55.273 -1.044 RESID 190 (H): CB 35.112 35.112 32.116 2.996 RESID 191 (G): N 109.535 109.535 114.869 -5.334 RESID 191 (G): CA 45.227 45.227 46.208 -0.981 RESID 192 (N): N 118.891 118.891 116.648 2.243 RESID 192 (N): HA 4.312 4.312 4.325 -0.013 RESID 192 (N): CA 57.787 57.787 54.048 3.739 RESID 193 (R): N 120.781 120.781 112.781 8.000 RESID 197 (S): HA 4.382 4.382 4.543 -0.161 RESID 197 (S): CA 58.661 58.661 57.911 0.750 RESID 197 (S): CB 62.966 62.966 63.350 -0.384 RESID 198 (Y): N 121.459 121.459 120.363 1.096 RESID 198 (Y): HA 4.544 4.544 4.710 -0.166 RESID 198 (Y): CA 58.061 58.061 58.526 -0.465 RESID 198 (Y): CB 38.732 38.732 38.577 0.155 RESID 199 (G): N 110.072 110.072 107.945 2.127 RESID 199 (G): CA 45.218 45.218 44.765 0.453 RESID 200 (I): N 121.539 121.539 118.980 2.559 RESID 200 (I): CA 58.102 58.102 60.581 -2.478 RESID 200 (I): CB 37.760 37.760 37.927 -0.167 RESID 201 (P): CA 53.893 53.893 62.922 -9.029 RESID 201 (P): CB 29.042 29.042 32.370 -3.328 RESID 202 (E): N 122.461 122.461 122.797 -0.336 RESID 202 (E): CA 62.490 62.490 54.234 8.256 RESID 202 (E): CB 31.170 31.170 29.477 1.693 RESID 203 (P): CA 62.803 62.803 62.452 0.351 RESID 203 (P): CB 31.220 31.220 31.674 -0.454 RESID 204 (A): N 123.314 123.314 122.386 0.928 RESID 204 (A): HA 4.182 4.182 4.004 0.178 RESID 204 (A): CA 52.675 52.675 52.810 -0.136 RESID 204 (A): CB 19.451 19.451 17.218 2.233 RESID 205 (H): N 117.874 117.874 120.820 -2.946 RESID 209 (Q): N 119.785 119.785 122.019 -2.234 RESID 209 (Q): CA 61.474 61.474 54.856 6.618 RESID 209 (Q): CB 32.039 32.039 29.846 2.193 RESID 210 (P): HA 4.338 4.338 4.547 -0.209 RESID 210 (P): CA 63.538 63.538 63.122 0.416 RESID 211 (Q): N 119.284 119.284 124.302 -5.018 RESID 211 (Q): HA 4.377 4.377 4.170 0.207 RESID 211 (Q): CA 55.859 55.859 56.512 -0.653 RESID 211 (Q): CB 29.577 29.577 29.003 0.574 RESID 212 (T): CB 69.890 69.890 67.536 2.354 RESID 213 (T): N 108.487 108.487 118.731 -10.244 RESID 213 (T): CA 61.236 61.236 63.187 -1.951 RESID 213 (T): CB 69.091 69.091 68.882 0.209 RESID 214 (T): N 119.432 119.432 113.857 5.575 RESID 214 (T): CA 59.425 59.425 61.083 -1.657 RESID 214 (T): CB 69.251 69.251 68.843 0.408 RESID 215 (P): HA 4.361 4.361 4.458 -0.097 RESID 215 (P): CA 63.320 63.320 63.148 0.172 RESID 215 (P): CB 31.918 31.918 31.062 0.855 RESID 216 (L): N 121.605 121.605 123.773 -2.168 RESID 216 (L): CA 52.203 52.203 57.608 -5.405 RESID 216 (L): CB 42.451 42.451 39.489 2.962 RESID 217 (P): HA 4.398 4.398 4.273 0.125 RESID 217 (P): CA 62.984 62.984 64.280 -1.296 RESID 217 (P): CB 31.968 31.968 31.770 0.198 RESID 218 (A): N 124.044 124.044 117.102 6.942 RESID 218 (A): HA 4.309 4.309 4.351 -0.042 RESID 218 (A): CA 52.379 52.379 51.127 1.252 RESID 218 (A): CB 19.245 19.245 20.526 -1.282 RESID 219 (V): N 118.897 118.897 118.458 0.439 RESID 219 (V): HA 4.142 4.142 3.897 0.245 RESID 219 (V): CA 62.102 62.102 63.714 -1.612 RESID 219 (V): CB 32.923 32.923 32.090 0.833 RESID 220 (S): N 119.045 119.045 116.084 2.961 RESID 220 (S): HA 4.435 4.435 4.705 -0.270 RESID 220 (S): CA 58.436 58.436 58.074 0.362 RESID 220 (S): CB 63.938 63.938 63.121 0.817 RESID 221 (G): N 110.998 110.998 112.055 -1.057 RESID 221 (G): CA 45.286 45.286 45.433 -0.147 RESID 222 (S): N 115.516 115.516 116.148 -0.632 RESID 222 (S): HA 4.763 4.763 4.863 -0.100 RESID 222 (S): CA 56.407 56.407 56.871 -0.464 RESID 222 (S): CB 64.090 64.090 64.419 -0.329 RESID 223 (P): HA 4.417 4.417 4.567 -0.150 RESID 223 (P): CA 63.805 63.805 62.924 0.881 RESID 223 (P): CB 32.081 32.081 32.326 -0.245 RESID 224 (G): N 109.177 109.177 108.435 0.742 RESID 224 (G): CA 45.182 45.182 44.899 0.283 RESID 225 (A): N 123.624 123.624 122.964 0.660 RESID 225 (A): CA 51.878 51.878 52.354 -0.476 RESID 225 (A): CB 19.169 19.169 18.258 0.911 RESID 226 (A): N 123.209 123.209 122.398 0.811 RESID 226 (A): HA 4.350 4.350 4.324 0.026 RESID 226 (A): CA 52.535 52.535 51.424 1.111 RESID 226 (A): CB 19.171 19.171 19.241 -0.070 RESID 227 (I): N 120.082 120.082 119.915 0.167 RESID 227 (I): HA 4.177 4.177 3.636 0.541 RESID 227 (I): CA 61.018 61.018 63.202 -2.184 RESID 227 (I): CB 38.872 38.872 37.374 1.498 RESID 228 (T): N 117.201 117.201 114.835 2.366 RESID 228 (T): HA 4.187 4.187 4.680 -0.493 RESID 228 (T): CA 57.639 57.639 60.502 -2.864 RESID 228 (T): CB 69.945 69.945 70.648 -0.703 RESID 229 (P): HA 4.409 4.409 4.495 -0.086 RESID 229 (P): CA 62.815 62.815 63.627 -0.812 RESID 229 (P): CB 32.179 32.179 32.343 -0.164 RESID 230 (L): N 123.595 123.595 118.382 5.213 RESID 230 (L): HA 4.595 4.595 4.648 -0.053 RESID 230 (L): CA 53.030 53.030 52.764 0.266 RESID 230 (L): CB 41.725 41.725 42.971 -1.246 RESID 231 (P): HA 4.424 4.424 4.486 -0.062 RESID 231 (P): CA 63.144 63.144 62.378 0.766 RESID 231 (P): CB 32.082 32.082 32.429 -0.347 RESID 232 (S): N 115.140 115.140 116.356 -1.216 RESID 232 (S): HA 4.492 4.492 4.323 0.169 RESID 232 (S): CA 58.152 58.152 59.552 -1.400 RESID 232 (S): CB 64.017 64.017 62.915 1.102 RESID 233 (T): N 115.138 115.138 117.772 -2.634 RESID 233 (T): HA 4.403 4.403 4.233 0.170 RESID 233 (T): CA 61.889 61.889 61.888 0.001 RESID 233 (T): CB 69.451 69.451 69.397 0.054 RESID 234 (Q): N 122.022 122.022 119.129 2.893 RESID 234 (Q): HA 4.295 4.295 4.138 0.157 RESID 234 (Q): CA 56.382 56.382 56.628 -0.246 RESID 234 (Q): CB 29.506 29.506 27.106 2.400 RESID 235 (N): N 119.590 119.590 119.317 0.273 RESID 235 (N): HA 4.775 4.775 4.790 -0.015 RESID 235 (N): CA 53.191 53.191 52.725 0.466 RESID 235 (N): CB 39.307 39.307 39.052 0.255 RESID 236 (G): N 109.407 109.407 108.327 1.080 RESID 236 (G): CA 44.727 44.727 44.230 0.497 RESID 237 (P): HA 4.398 4.398 4.905 -0.507 RESID 237 (P): CA 62.860 62.860 62.012 0.848 RESID 237 (P): CB 32.417 32.417 31.746 0.671 RESID 238 (V): N 120.579 120.579 122.328 -1.749 RESID 238 (V): HA 4.195 4.195 4.118 0.077 RESID 238 (V): CA 61.173 61.173 61.400 -0.227 RESID 238 (V): CB 34.301 34.301 33.233 1.068 RESID 239 (F): N 123.541 123.541 124.271 -0.730 RESID 239 (F): HA 5.488 5.488 5.068 0.420 RESID 239 (F): CA 57.022 57.022 56.944 0.078 RESID 239 (F): CB 42.509 42.509 39.716 2.793 RESID 240 (A): N 120.910 120.910 126.749 -5.839 RESID 240 (A): HA 5.246 5.246 5.378 -0.132 RESID 240 (A): CA 50.223 50.223 50.229 -0.006 RESID 240 (A): CB 23.672 23.672 22.581 1.091 RESID 241 (K): N 121.243 121.243 123.867 -2.624 RESID 241 (K): HA 5.381 5.381 5.163 0.218 RESID 241 (K): CA 53.648 53.648 55.019 -1.371 RESID 241 (K): CB 35.387 35.387 34.464 0.923 RESID 242 (A): N 126.865 126.865 129.990 -3.125 RESID 242 (A): HA 4.777 4.777 4.604 0.173 RESID 242 (A): CA 52.722 52.722 51.981 0.741 RESID 242 (A): CB 19.246 19.246 19.911 -0.665 RESID 243 (I): N 118.787 118.787 117.984 0.803 RESID 243 (I): HA 4.454 4.454 4.456 -0.002 RESID 243 (I): CA 60.613 60.613 62.100 -1.487 RESID 243 (I): CB 39.232 39.232 39.857 -0.625 RESID 244 (Q): N 121.635 121.635 122.181 -0.546 RESID 244 (Q): HA 4.283 4.283 4.253 0.030 RESID 244 (Q): CA 54.750 54.750 57.916 -3.166 RESID 244 (Q): CB 32.262 32.262 30.804 1.458 RESID 245 (K): N 124.348 124.348 114.174 10.174 RESID 245 (K): HA 3.962 3.962 4.328 -0.366 RESID 245 (K): CA 56.413 56.413 56.624 -0.211 RESID 245 (K): CB 33.822 33.822 33.150 0.672 RESID 246 (R): N 127.188 127.188 125.149 2.039 RESID 246 (R): HA 4.662 4.662 4.828 -0.166 RESID 246 (R): CA 56.006 56.006 54.393 1.613 RESID 246 (R): CB 32.987 32.987 31.346 1.641 RESID 247 (V): HA 4.518 4.518 4.658 -0.140 RESID 247 (V): CA 59.559 59.559 57.794 1.765 RESID 248 (P): HA 4.329 4.329 4.651 -0.322 RESID 248 (P): CA 62.064 62.064 62.163 -0.099 RESID 248 (P): CB 33.002 33.002 33.457 -0.455 RESID 249 (C): HA 4.260 4.260 4.389 -0.129 RESID 249 (C): CA 55.886 55.886 56.766 -0.880 RESID 249 (C): CB 34.146 34.146 29.343 4.803 RESID 250 (A): HA 3.927 3.927 4.026 -0.099 RESID 250 (A): CA 54.881 54.881 54.412 0.469 RESID 250 (A): CB 18.442 18.442 18.059 0.383 RESID 251 (Y): N 110.680 110.680 113.929 -3.249 RESID 251 (Y): HA 4.490 4.490 4.421 0.069 RESID 251 (Y): CA 56.770 56.770 56.124 0.645 RESID 251 (Y): CB 37.208 37.208 37.791 -0.583 RESID 252 (D): N 121.861 121.861 120.981 0.880 RESID 252 (D): HA 4.760 4.760 4.821 -0.061 RESID 252 (D): CA 52.807 52.807 54.216 -1.409 RESID 252 (D): CB 40.449 40.449 40.496 -0.047 RESID 253 (K): N 123.166 123.166 123.095 0.071 RESID 253 (K): HA 4.265 4.265 4.441 -0.176 RESID 253 (K): CA 57.598 57.598 57.402 0.196 RESID 253 (K): CB 32.102 32.102 33.101 -0.999 RESID 254 (T): N 108.359 108.359 111.398 -3.039 RESID 254 (T): HA 4.514 4.514 4.426 0.088 RESID 254 (T): CA 61.588 61.588 61.865 -0.277 RESID 254 (T): CB 69.820 69.820 68.682 1.138 RESID 255 (A): N 124.773 124.773 124.654 0.119 RESID 255 (A): HA 4.511 4.511 4.656 -0.145 RESID 255 (A): CA 51.921 51.921 50.658 1.263 RESID 255 (A): CB 20.296 20.296 20.209 0.087 RESID 256 (L): N 124.291 124.291 125.132 -0.841 RESID 256 (L): HA 4.328 4.328 4.511 -0.183 RESID 256 (L): CA 54.102 54.102 54.218 -0.116 RESID 256 (L): CB 44.665 44.665 43.645 1.020 RESID 257 (A): N 129.605 129.605 129.197 0.408 RESID 257 (A): HA 4.446 4.446 5.077 -0.631 RESID 257 (A): CA 51.731 51.731 51.598 0.133 RESID 257 (A): CB 19.140 19.140 18.969 0.171 RESID 258 (L): N 119.314 119.314 120.371 -1.057 RESID 258 (L): HA 4.783 4.783 4.700 0.083 RESID 258 (L): CA 53.748 53.748 53.684 0.064 RESID 258 (L): CB 46.415 46.415 43.932 2.483 RESID 259 (E): N 123.840 123.840 119.098 4.742 RESID 259 (E): HA 4.437 4.437 4.099 0.338 RESID 259 (E): CA 53.556 53.556 57.311 -3.755 RESID 259 (E): CB 31.199 31.199 30.008 1.191 RESID 260 (V): N 122.142 122.142 121.134 1.008 RESID 260 (V): HA 2.925 2.925 3.888 -0.963 RESID 260 (V): CA 65.971 65.971 63.275 2.696 RESID 260 (V): CB 30.788 30.788 29.648 1.140 RESID 261 (G): N 116.007 116.007 112.605 3.402 RESID 261 (G): CA 44.670 44.670 45.090 -0.420 RESID 262 (D): N 121.962 121.962 121.043 0.919 RESID 262 (D): HA 4.410 4.410 5.025 -0.615 RESID 262 (D): CA 55.989 55.989 53.416 2.574 RESID 262 (D): CB 41.819 41.819 43.003 -1.184 RESID 263 (I): N 121.474 121.474 123.126 -1.652 RESID 263 (I): HA 4.691 4.691 4.671 0.020 RESID 263 (I): CA 60.106 60.106 59.413 0.692 RESID 263 (I): CB 36.987 36.987 37.516 -0.529 RESID 264 (V): N 128.739 128.739 129.456 -0.717 RESID 264 (V): HA 4.338 4.338 4.097 0.241 RESID 264 (V): CA 60.119 60.119 61.448 -1.329 RESID 264 (V): CB 34.541 34.541 32.258 2.283 RESID 265 (K): N 128.128 128.128 129.897 -1.769 RESID 265 (K): HA 4.343 4.343 4.087 0.256 RESID 265 (K): CA 55.549 55.549 55.258 0.291 RESID 265 (K): CB 33.148 33.148 33.139 0.009 RESID 266 (V): N 129.602 129.602 128.360 1.242 RESID 266 (V): HA 4.316 4.316 4.508 -0.192 RESID 266 (V): CA 63.648 63.648 60.888 2.760 RESID 266 (V): CB 31.499 31.499 33.304 -1.805 RESID 267 (T): N 120.014 120.014 125.399 -5.385 RESID 267 (T): HA 4.297 4.297 4.351 -0.054 RESID 267 (T): CA 62.574 62.574 64.366 -1.792 RESID 267 (T): CB 68.707 68.707 69.323 -0.616 RESID 268 (R): N 120.869 120.869 122.211 -1.342 RESID 268 (R): HA 4.257 4.257 4.728 -0.471 RESID 268 (R): CA 57.117 57.117 54.723 2.394 RESID 268 (R): CB 33.829 33.829 30.889 2.940 RESID 269 (M): N 125.443 125.443 124.058 1.385 RESID 269 (M): HA 3.196 3.196 4.289 -1.093 RESID 269 (M): CA 53.970 53.970 54.978 -1.008 RESID 269 (M): CB 32.676 32.676 33.696 -1.020 RESID 270 (N): N 119.118 119.118 124.591 -5.473 RESID 270 (N): HA 4.634 4.634 4.973 -0.339 RESID 270 (N): CA 53.644 53.644 52.742 0.902 RESID 270 (N): CB 39.845 39.845 40.739 -0.894 RESID 271 (I): N 122.517 122.517 119.704 2.813 RESID 271 (I): HA 4.108 4.108 4.104 0.004 RESID 271 (I): CA 62.604 62.604 61.933 0.671 RESID 271 (I): CB 38.198 38.198 38.192 0.006 RESID 272 (N): HA 4.527 4.527 4.700 -0.173 RESID 272 (N): CA 53.225 53.225 52.902 0.323 RESID 272 (N): CB 37.565 37.565 37.822 -0.257 RESID 273 (G): N 107.075 107.075 109.232 -2.157 RESID 273 (G): CA 45.635 45.635 45.532 0.102 RESID 274 (Q): N 120.689 120.689 122.399 -1.710 RESID 274 (Q): HA 4.551 4.551 4.315 0.236 RESID 274 (Q): CA 54.556 54.556 55.361 -0.805 RESID 274 (Q): CB 28.572 28.572 28.740 -0.168 RESID 275 (W): N 125.527 125.527 126.289 -0.762 RESID 275 (W): HA 4.853 4.853 4.585 0.268 RESID 275 (W): CA 54.454 54.454 53.974 0.480 RESID 275 (W): CB 32.069 32.069 30.500 1.569 RESID 276 (E): N 119.052 119.052 120.914 -1.862 RESID 276 (E): HA 5.190 5.190 5.052 0.138 RESID 276 (E): CA 54.288 54.288 55.076 -0.788 RESID 276 (E): CB 33.643 33.643 32.007 1.636 RESID 277 (G): N 111.446 111.446 112.122 -0.676 RESID 277 (G): CA 46.723 46.723 44.688 2.035 RESID 278 (E): N 117.774 117.774 120.610 -2.836 RESID 278 (E): HA 5.761 5.761 5.114 0.647 RESID 278 (E): CA 54.131 54.131 55.419 -1.288 RESID 278 (E): CB 34.534 34.534 31.102 3.432 RESID 279 (V): N 123.844 123.844 122.733 1.111 RESID 279 (V): HA 4.457 4.457 4.360 0.097 RESID 279 (V): CA 61.400 61.400 60.299 1.101 RESID 279 (V): CB 34.674 34.674 35.450 -0.776 RESID 280 (N): N 126.059 126.059 121.092 4.967 RESID 280 (N): HA 4.426 4.426 4.451 -0.025 RESID 280 (N): CA 54.415 54.415 54.278 0.137 RESID 280 (N): CB 37.888 37.888 37.791 0.097 RESID 281 (G): N 104.651 104.651 103.852 0.799 RESID 281 (G): CA 45.638 45.638 45.132 0.506 RESID 282 (R): N 122.578 122.578 119.279 3.299 RESID 282 (R): HA 4.587 4.587 4.768 -0.181 RESID 282 (R): CA 55.271 55.271 54.675 0.596 RESID 282 (R): CB 31.757 31.757 32.844 -1.087 RESID 283 (K): N 121.650 121.650 122.224 -0.574 RESID 283 (K): HA 5.564 5.564 5.415 0.149 RESID 283 (K): CA 54.693 54.693 54.484 0.209 RESID 283 (K): CB 36.040 36.040 34.235 1.805 RESID 284 (G): CA 46.011 46.011 45.590 0.421 RESID 285 (L): N 119.679 119.679 121.385 -1.706 RESID 285 (L): HA 5.718 5.718 5.706 0.012 RESID 285 (L): CA 53.656 53.656 54.038 -0.382 RESID 285 (L): CB 44.813 44.813 43.327 1.486 RESID 286 (F): N 118.836 118.836 120.322 -1.486 RESID 286 (F): HA 4.991 4.991 5.115 -0.124 RESID 286 (F): CA 55.362 55.362 54.570 0.792 RESID 286 (F): CB 38.787 38.787 40.141 -1.354 RESID 287 (P): HA 4.757 4.757 4.500 0.257 RESID 287 (P): CA 61.416 61.416 61.694 -0.278 RESID 287 (P): CB 31.718 31.718 32.287 -0.569 RESID 288 (F): HA 3.384 3.384 4.083 -0.699 RESID 288 (F): CA 59.474 59.474 58.995 0.478 RESID 288 (F): CB 34.987 34.987 36.955 -1.968 RESID 289 (T): N 107.955 107.955 107.827 0.128 RESID 289 (T): HA 3.589 3.589 3.751 -0.162 RESID 289 (T): CA 62.243 62.243 62.760 -0.517 RESID 289 (T): CB 69.485 69.485 67.451 2.034 RESID 290 (H): N 119.228 119.228 118.252 0.976 RESID 290 (H): HA 4.196 4.196 4.682 -0.486 RESID 290 (H): CA 57.635 57.635 57.054 0.581 RESID 290 (H): CB 30.329 30.329 32.629 -2.300 RESID 291 (V): N 110.180 110.180 115.903 -5.723 RESID 291 (V): HA 5.432 5.432 4.496 0.936 RESID 291 (V): CA 58.301 58.301 61.220 -2.919 RESID 291 (V): CB 36.124 36.124 32.665 3.459 RESID 292 (K): N 119.426 119.426 124.384 -4.958 RESID 292 (K): HA 4.857 4.857 4.764 0.093 RESID 292 (K): CA 54.647 54.647 54.162 0.485 RESID 292 (K): CB 36.066 36.066 34.191 1.875 RESID 293 (I): N 128.690 128.690 125.914 2.776 RESID 293 (I): HA 4.509 4.509 4.358 0.151 RESID 293 (I): CA 62.563 62.563 61.051 1.512 RESID 293 (I): CB 38.076 38.076 37.117 0.959 RESID 294 (F): N 126.639 126.639 127.419 -0.780 RESID 294 (F): HA 4.898 4.898 4.938 -0.040 RESID 294 (F): CA 56.335 56.335 55.719 0.616 RESID 294 (F): CB 41.872 41.872 41.355 0.517 RESID 295 (D): N 122.972 122.972 118.401 4.571 RESID 295 (D): HA 4.980 4.980 4.708 0.272 RESID 295 (D): CA 51.109 51.109 51.000 0.109 RESID 295 (D): CB 42.157 42.157 40.335 1.822 RESID 296 (P): HA 4.415 4.415 4.360 0.055 RESID 296 (P): CA 63.547 63.547 63.078 0.469 RESID 296 (P): CB 32.118 32.118 31.599 0.519 RESID 297 (Q): N 120.700 120.700 114.713 5.987 RESID 297 (Q): HA 4.274 4.274 4.120 0.154 RESID 297 (Q): CA 56.427 56.427 55.902 0.525 RESID 297 (Q): CB 29.292 29.292 28.329 0.963 RESID 298 (N): HA 4.987 4.987 5.043 -0.056 RESID 298 (N): CA 50.948 50.948 51.101 -0.153 RESID 299 (P): CA 63.406 63.406 63.397 0.009 RESID 299 (P): CB 31.421 31.421 31.869 -0.448 RESID 300 (D): N 119.529 119.529 120.434 -0.905 RESID 300 (D): CA 54.178 54.178 57.314 -3.136 RESID 300 (D): CB 40.661 40.661 40.787 -0.126 RESID 301 (E): N 120.443 120.443 119.797 0.646 RESID 301 (E): CA 56.188 56.188 55.764 0.424 RESID 301 (E): CB 29.507 29.507 29.340 0.167 N HA C CA CB H RESID 3 (S): ----- 0.351 ----- -1.458 1.280 ----- RESID 4 (A): -1.075 0.051 ----- 0.024 0.454 ----- RESID 5 (R): -6.606 -0.163 ----- 0.396 -0.239 ----- RESID 6 (F): -3.870 0.066 ----- 0.400 -1.038 ----- RESID 7 (D): 0.878 0.036 ----- -1.461 -0.516 ----- RESID 8 (S): ----- -0.624 ----- 1.657 ----- ----- RESID 9 (S): -0.473 -0.211 ----- 0.858 0.121 ----- RESID 10 (D): -1.742 0.133 ----- -1.276 -0.680 ----- RESID 11 (R): -0.065 ----- ----- -0.864 -0.338 ----- RESID 12 (S): -0.197 0.496 ----- 0.813 0.155 ----- RESID 13 (A): 0.928 -0.404 ----- 0.479 -0.620 ----- RESID 14 (W): -4.845 0.130 ----- -0.163 1.724 ----- RESID 15 (Y): -1.849 0.566 ----- -1.472 -1.511 ----- RESID 16 (M): 0.580 0.079 ----- -0.078 8.558 ----- RESID 17 (G): -3.066 ----- ----- 0.093 ----- ----- RESID 18 (P): ----- 0.267 ----- 0.006 -0.762 ----- RESID 19 (V): 4.123 -0.375 ----- 1.889 -1.903 ----- RESID 20 (S): 10.057 -0.235 ----- 0.578 1.310 ----- RESID 21 (R): -0.189 ----- ----- 0.801 0.897 ----- RESID 22 (Q): -2.018 0.017 ----- -0.159 0.886 ----- RESID 23 (E): 3.025 0.044 ----- 0.044 2.672 ----- RESID 24 (A): -0.169 -0.250 ----- 0.390 -0.137 ----- RESID 25 (Q): -1.880 -0.159 ----- 1.084 0.800 ----- RESID 26 (T): -0.006 -0.074 ----- 0.071 0.128 ----- RESID 27 (R): 2.059 -0.180 ----- 1.261 -0.366 ----- RESID 28 (L): -1.832 -0.193 ----- 0.886 1.379 ----- RESID 29 (Q): 0.186 -0.350 ----- 0.710 -1.250 ----- RESID 30 (G): 1.823 ----- ----- 0.242 ----- ----- RESID 31 (Q): -2.317 -0.018 ----- -1.470 -0.153 ----- RESID 32 (R): 6.727 -0.276 ----- 0.087 -0.754 ----- RESID 33 (H): 2.912 -0.053 ----- 0.134 -2.220 ----- RESID 34 (G): -1.649 ----- ----- 0.802 ----- ----- RESID 35 (M): 2.814 0.213 ----- -0.495 -1.011 ----- RESID 36 (F): 5.001 0.110 ----- 0.598 2.245 ----- RESID 37 (L): -0.750 -0.575 ----- 0.647 -0.879 ----- RESID 38 (V): -0.163 0.424 ----- 0.010 -0.240 ----- RESID 39 (R): -3.416 0.394 ----- -0.747 2.175 ----- RESID 40 (D): 2.430 -0.396 ----- 0.653 -2.395 ----- RESID 41 (S): -4.403 -0.189 ----- 0.712 -0.493 ----- RESID 42 (S): 12.012 -0.427 ----- 1.509 -0.129 ----- RESID 43 (T): ----- -0.120 ----- 0.717 -0.076 ----- RESID 44 (C): ----- 0.337 ----- -4.003 11.056 ----- RESID 45 (P): ----- -0.022 ----- 0.018 1.585 ----- RESID 46 (G): 1.530 ----- ----- 0.297 ----- ----- RESID 47 (D): -1.504 0.441 ----- -0.789 0.155 ----- RESID 48 (Y): 0.488 0.166 ----- 0.752 0.036 ----- RESID 49 (V): -0.538 0.269 ----- -0.372 1.286 ----- RESID 50 (L): -1.799 -0.111 ----- -0.202 1.863 ----- RESID 51 (S): 2.653 0.730 ----- 1.306 1.568 ----- RESID 52 (V): -5.430 0.492 ----- -1.395 2.170 ----- RESID 53 (S): -0.863 0.173 ----- 0.085 -1.014 ----- RESID 54 (E): 5.031 0.038 ----- 1.783 -0.490 ----- RESID 55 (N): 6.892 0.082 ----- 0.305 -0.205 ----- RESID 56 (S): 0.802 0.284 ----- 0.776 -0.365 ----- RESID 57 (R): 5.574 0.766 ----- -0.793 1.254 ----- RESID 58 (V): -2.827 0.549 ----- -0.597 2.605 ----- RESID 59 (S): 1.001 0.189 ----- -1.851 2.837 ----- RESID 60 (H): -5.113 0.190 ----- -0.238 3.499 ----- RESID 61 (Y): 0.408 -0.049 ----- 0.283 2.192 ----- RESID 62 (I): 1.475 -0.056 ----- 0.078 -1.153 ----- RESID 63 (I): -0.206 0.012 ----- -0.152 1.020 ----- RESID 64 (N): -3.375 -0.200 ----- 0.088 1.587 ----- RESID 65 (S): 2.853 -0.048 ----- -0.041 -0.225 ----- RESID 66 (L): -2.031 -0.121 ----- 0.212 0.224 ----- RESID 68 (N): ----- -0.235 ----- 0.318 -1.149 ----- RESID 69 (R): -1.916 0.093 ----- 0.149 -0.547 ----- RESID 70 (R): -0.748 -0.236 ----- 1.788 -2.108 ----- RESID 71 (F): -3.778 0.028 ----- 1.121 3.665 ----- RESID 72 (K): -2.978 0.698 ----- -0.302 2.882 ----- RESID 73 (I): -4.222 0.194 ----- -0.852 2.673 ----- RESID 74 (G): 0.259 ----- ----- 2.231 ----- ----- RESID 75 (D): 2.308 0.563 ----- -3.152 1.052 ----- RESID 76 (Q): -1.297 ----- ----- -0.672 1.649 ----- RESID 77 (E): -1.885 ----- ----- -0.681 2.275 ----- RESID 78 (F): -5.075 -0.060 ----- 0.698 4.331 ----- RESID 79 (D): 0.781 0.135 ----- -0.304 0.884 ----- RESID 80 (H): -2.272 -0.063 ----- -0.949 1.317 ----- RESID 81 (L): -0.248 -0.342 ----- -1.407 -0.400 ----- RESID 82 (P): ----- -0.338 ----- 2.269 0.147 ----- RESID 83 (A): 3.409 -0.232 ----- 0.524 -0.091 ----- RESID 84 (L): 5.470 -1.037 ----- 1.176 1.541 ----- RESID 85 (L): -0.872 -0.275 ----- -0.140 0.147 ----- RESID 86 (E): -2.450 -0.409 ----- 0.041 0.115 ----- RESID 87 (F): 0.220 -0.001 ----- 1.685 0.236 ----- RESID 88 (Y): 0.651 0.584 ----- 3.825 -0.525 ----- RESID 89 (K): -1.718 0.310 ----- 1.786 2.066 ----- RESID 90 (I): 0.957 -0.063 ----- -0.714 1.040 ----- RESID 91 (H): -2.196 0.020 ----- -2.356 -1.799 ----- RESID 92 (Y): 2.831 -0.234 ----- 0.338 3.815 ----- RESID 93 (L): 0.416 0.285 ----- -0.966 -3.185 ----- RESID 94 (D): 5.674 0.020 ----- 3.484 1.427 ----- RESID 95 (T): -10.246 0.397 ----- -4.176 2.496 ----- RESID 96 (T): 1.673 0.321 ----- 0.589 0.038 ----- RESID 97 (T): -0.350 ----- ----- 1.108 -0.172 ----- RESID 98 (L): -5.705 0.245 ----- -0.731 0.742 ----- RESID 99 (I): -0.637 0.181 ----- 0.409 1.320 ----- RESID 100 (E): -2.692 ----- ----- -0.335 -1.616 ----- RESID 101 (P): ----- 1.166 ----- -9.150 -0.324 ----- RESID 102 (A): 1.517 0.161 ----- -0.569 -0.315 ----- RESID 103 (P): ----- -0.098 ----- -0.877 0.250 ----- RESID 104 (R): ----- -0.029 ----- -1.279 ----- ----- RESID 106 (P): ----- ----- ----- -5.000 -0.582 ----- RESID 107 (S): 6.634 ----- ----- 6.653 -0.801 ----- RESID 109 (P): ----- ----- ----- 0.464 -0.975 ----- RESID 110 (M): 4.091 ----- ----- -1.533 -0.199 ----- RESID 111 (G): 4.008 ----- ----- 0.397 ----- ----- RESID 112 (S): 2.940 ----- ----- -3.189 0.789 ----- RESID 114 (S): -2.959 ----- ----- -0.629 0.550 ----- RESID 115 (A): -2.495 ----- ----- 2.340 -1.508 ----- RESID 120 (T): -2.354 ----- ----- -4.082 1.425 ----- RESID 121 (A): 5.257 ----- ----- -0.174 -0.794 ----- RESID 123 (D): 2.985 ----- ----- -1.110 -0.235 ----- RESID 124 (N): 2.021 ----- ----- -0.798 -0.306 ----- RESID 125 (L): 1.871 ----- ----- -1.326 0.550 ----- RESID 126 (E): 4.584 ----- ----- -1.466 -0.435 ----- RESID 127 (Y): 2.182 ----- ----- -0.727 1.382 ----- RESID 128 (V): -12.771 ----- ----- -2.263 -0.504 ----- RESID 129 (R): -4.499 ----- ----- -1.150 0.276 ----- RESID 130 (T): 2.560 ----- ----- -0.118 -0.610 ----- RESID 131 (L): -2.752 ----- ----- -1.718 1.010 ----- RESID 132 (Y): -7.292 ----- ----- -6.345 3.634 ----- RESID 133 (D): -0.833 ----- ----- -0.943 1.205 ----- RESID 134 (F): -2.790 ----- ----- -1.405 -0.090 ----- RESID 137 (N): 3.576 ----- ----- -9.662 ----- ----- RESID 138 (D): 2.656 ----- ----- -0.220 ----- ----- RESID 139 (A): 2.902 ----- ----- 0.445 -1.509 ----- RESID 140 (E): -2.123 ----- ----- -1.992 -1.371 ----- RESID 141 (D): 2.697 ----- ----- 1.317 -1.584 ----- RESID 142 (L): 1.405 ----- ----- -2.043 -1.376 ----- RESID 144 (F): -6.408 ----- ----- -0.673 0.136 ----- RESID 145 (K): 4.974 ----- ----- -1.060 -2.472 ----- RESID 146 (K): 2.405 ----- ----- 1.840 2.004 ----- RESID 148 (E): 0.858 ----- ----- 1.948 -0.380 ----- RESID 149 (I): -3.616 ----- ----- -1.587 -1.898 ----- RESID 150 (L): 1.089 ----- ----- -0.963 -1.705 ----- RESID 152 (I): -3.746 ----- ----- -1.841 -1.172 ----- RESID 154 (E): -0.027 ----- ----- 0.469 -0.220 ----- RESID 155 (K): -3.080 ----- ----- 0.159 0.420 ----- RESID 157 (E): ----- ----- ----- -0.308 1.194 ----- RESID 158 (E): -1.253 ----- ----- 1.357 -0.526 ----- RESID 159 (Q): -5.775 ----- ----- -1.492 -1.306 ----- RESID 160 (W): 0.192 ----- ----- -0.348 -0.805 ----- RESID 161 (W): -0.524 ----- ----- -3.085 0.713 ----- RESID 162 (S): -3.958 ----- ----- -1.352 0.241 ----- RESID 163 (A): 2.272 ----- ----- -0.019 2.686 ----- RESID 164 (R): -2.569 ----- ----- -1.317 3.234 ----- RESID 165 (N): 0.369 ----- ----- -2.342 -0.652 ----- RESID 166 (K): -1.061 ----- ----- -1.067 -1.495 ----- RESID 167 (D): 1.543 ----- ----- -2.468 0.096 ----- RESID 168 (G): 2.841 ----- ----- -0.143 ----- ----- RESID 169 (R): 3.114 ----- ----- -0.581 -1.395 ----- RESID 171 (G): -1.998 ----- ----- 0.717 ----- ----- RESID 172 (M): -3.192 ----- ----- -0.903 -2.726 ----- RESID 173 (I): -4.792 ----- ----- -1.626 0.149 ----- RESID 174 (P): ----- ----- ----- 4.787 -1.412 ----- RESID 175 (V): 3.590 ----- ----- -8.539 ----- ----- RESID 177 (Y): 0.425 ----- ----- 0.103 -1.082 ----- RESID 178 (V): -4.555 ----- ----- -1.065 0.486 ----- RESID 179 (E): -1.613 ----- ----- -3.129 2.457 ----- RESID 180 (K): 3.546 ----- ----- 1.623 -0.205 ----- RESID 181 (L): 0.583 ----- ----- -2.903 -1.275 ----- RESID 182 (V): 8.360 ----- ----- -1.223 2.707 ----- RESID 183 (R): 0.581 ----- ----- 1.325 -2.847 ----- RESID 185 (S): -2.285 ----- ----- 0.270 6.437 ----- RESID 190 (H): ----- ----- ----- -1.044 2.996 ----- RESID 191 (G): -5.334 ----- ----- -0.981 ----- ----- RESID 192 (N): 2.243 -0.013 ----- 3.739 ----- ----- RESID 193 (R): 8.000 ----- ----- ----- ----- ----- RESID 197 (S): ----- -0.161 ----- 0.750 -0.384 ----- RESID 198 (Y): 1.096 -0.166 ----- -0.465 0.155 ----- RESID 199 (G): 2.127 ----- ----- 0.453 ----- ----- RESID 200 (I): 2.559 ----- ----- -2.478 -0.167 ----- RESID 201 (P): ----- ----- ----- -9.029 -3.328 ----- RESID 202 (E): -0.336 ----- ----- 8.256 1.693 ----- RESID 203 (P): ----- ----- ----- 0.351 -0.454 ----- RESID 204 (A): 0.928 0.178 ----- -0.136 2.233 ----- RESID 205 (H): -2.946 ----- ----- ----- ----- ----- RESID 209 (Q): -2.234 ----- ----- 6.618 2.193 ----- RESID 210 (P): ----- -0.209 ----- 0.416 ----- ----- RESID 211 (Q): -5.018 0.207 ----- -0.653 0.574 ----- RESID 212 (T): ----- ----- ----- ----- 2.354 ----- RESID 213 (T): -10.244 ----- ----- -1.951 0.209 ----- RESID 214 (T): 5.575 ----- ----- -1.657 0.408 ----- RESID 215 (P): ----- -0.097 ----- 0.172 0.855 ----- RESID 216 (L): -2.168 ----- ----- -5.405 2.962 ----- RESID 217 (P): ----- 0.125 ----- -1.296 0.198 ----- RESID 218 (A): 6.942 -0.042 ----- 1.252 -1.282 ----- RESID 219 (V): 0.439 0.245 ----- -1.612 0.833 ----- RESID 220 (S): 2.961 -0.270 ----- 0.362 0.817 ----- RESID 221 (G): -1.057 ----- ----- -0.147 ----- ----- RESID 222 (S): -0.632 -0.100 ----- -0.464 -0.329 ----- RESID 223 (P): ----- -0.150 ----- 0.881 -0.245 ----- RESID 224 (G): 0.742 ----- ----- 0.283 ----- ----- RESID 225 (A): 0.660 ----- ----- -0.476 0.911 ----- RESID 226 (A): 0.811 0.026 ----- 1.111 -0.070 ----- RESID 227 (I): 0.167 0.541 ----- -2.184 1.498 ----- RESID 228 (T): 2.366 -0.493 ----- -2.864 -0.703 ----- RESID 229 (P): ----- -0.086 ----- -0.812 -0.164 ----- RESID 230 (L): 5.213 -0.053 ----- 0.266 -1.246 ----- RESID 231 (P): ----- -0.062 ----- 0.766 -0.347 ----- RESID 232 (S): -1.216 0.169 ----- -1.400 1.102 ----- RESID 233 (T): -2.634 0.170 ----- 0.001 0.054 ----- RESID 234 (Q): 2.893 0.157 ----- -0.246 2.400 ----- RESID 235 (N): 0.273 -0.015 ----- 0.466 0.255 ----- RESID 236 (G): 1.080 ----- ----- 0.497 ----- ----- RESID 237 (P): ----- -0.507 ----- 0.848 0.671 ----- RESID 238 (V): -1.749 0.077 ----- -0.227 1.068 ----- RESID 239 (F): -0.730 0.420 ----- 0.078 2.793 ----- RESID 240 (A): -5.839 -0.132 ----- -0.006 1.091 ----- RESID 241 (K): -2.624 0.218 ----- -1.371 0.923 ----- RESID 242 (A): -3.125 0.173 ----- 0.741 -0.665 ----- RESID 243 (I): 0.803 -0.002 ----- -1.487 -0.625 ----- RESID 244 (Q): -0.546 0.030 ----- -3.166 1.458 ----- RESID 245 (K): 10.174 -0.366 ----- -0.211 0.672 ----- RESID 246 (R): 2.039 -0.166 ----- 1.613 1.641 ----- RESID 247 (V): ----- -0.140 ----- 1.765 ----- ----- RESID 248 (P): ----- -0.322 ----- -0.099 -0.455 ----- RESID 249 (C): ----- -0.129 ----- -0.880 4.803 ----- RESID 250 (A): ----- -0.099 ----- 0.469 0.383 ----- RESID 251 (Y): -3.249 0.069 ----- 0.645 -0.583 ----- RESID 252 (D): 0.880 -0.061 ----- -1.409 -0.047 ----- RESID 253 (K): 0.071 -0.176 ----- 0.196 -0.999 ----- RESID 254 (T): -3.039 0.088 ----- -0.277 1.138 ----- RESID 255 (A): 0.119 -0.145 ----- 1.263 0.087 ----- RESID 256 (L): -0.841 -0.183 ----- -0.116 1.020 ----- RESID 257 (A): 0.408 -0.631 ----- 0.133 0.171 ----- RESID 258 (L): -1.057 0.083 ----- 0.064 2.483 ----- RESID 259 (E): 4.742 0.338 ----- -3.755 1.191 ----- RESID 260 (V): 1.008 -0.963 ----- 2.696 1.140 ----- RESID 261 (G): 3.402 ----- ----- -0.420 ----- ----- RESID 262 (D): 0.919 -0.615 ----- 2.574 -1.184 ----- RESID 263 (I): -1.652 0.020 ----- 0.692 -0.529 ----- RESID 264 (V): -0.717 0.241 ----- -1.329 2.283 ----- RESID 265 (K): -1.769 0.256 ----- 0.291 0.009 ----- RESID 266 (V): 1.242 -0.192 ----- 2.760 -1.805 ----- RESID 267 (T): -5.385 -0.054 ----- -1.792 -0.616 ----- RESID 268 (R): -1.342 -0.471 ----- 2.394 2.940 ----- RESID 269 (M): 1.385 -1.093 ----- -1.008 -1.020 ----- RESID 270 (N): -5.473 -0.339 ----- 0.902 -0.894 ----- RESID 271 (I): 2.813 0.004 ----- 0.671 0.006 ----- RESID 272 (N): ----- -0.173 ----- 0.323 -0.257 ----- RESID 273 (G): -2.157 ----- ----- 0.102 ----- ----- RESID 274 (Q): -1.710 0.236 ----- -0.805 -0.168 ----- RESID 275 (W): -0.762 0.268 ----- 0.480 1.569 ----- RESID 276 (E): -1.862 0.138 ----- -0.788 1.636 ----- RESID 277 (G): -0.676 ----- ----- 2.035 ----- ----- RESID 278 (E): -2.836 0.647 ----- -1.288 3.432 ----- RESID 279 (V): 1.111 0.097 ----- 1.101 -0.776 ----- RESID 280 (N): 4.967 -0.025 ----- 0.137 0.097 ----- RESID 281 (G): 0.799 ----- ----- 0.506 ----- ----- RESID 282 (R): 3.299 -0.181 ----- 0.596 -1.087 ----- RESID 283 (K): -0.574 0.149 ----- 0.209 1.805 ----- RESID 284 (G): ----- ----- ----- 0.421 ----- ----- RESID 285 (L): -1.706 0.012 ----- -0.382 1.486 ----- RESID 286 (F): -1.486 -0.124 ----- 0.792 -1.354 ----- RESID 287 (P): ----- 0.257 ----- -0.278 -0.569 ----- RESID 288 (F): ----- -0.699 ----- 0.478 -1.968 ----- RESID 289 (T): 0.128 -0.162 ----- -0.517 2.034 ----- RESID 290 (H): 0.976 -0.486 ----- 0.581 -2.300 ----- RESID 291 (V): -5.723 0.936 ----- -2.919 3.459 ----- RESID 292 (K): -4.958 0.093 ----- 0.485 1.875 ----- RESID 293 (I): 2.776 0.151 ----- 1.512 0.959 ----- RESID 294 (F): -0.780 -0.040 ----- 0.616 0.517 ----- RESID 295 (D): 4.571 0.272 ----- 0.109 1.822 ----- RESID 296 (P): ----- 0.055 ----- 0.469 0.519 ----- RESID 297 (Q): 5.987 0.154 ----- 0.525 0.963 ----- RESID 298 (N): ----- -0.056 ----- -0.153 ----- ----- RESID 299 (P): ----- ----- ----- 0.009 -0.448 ----- RESID 300 (D): -0.905 ----- ----- -3.136 -0.126 ----- RESID 301 (E): 0.646 ----- ----- 0.424 0.167 ----- DATA CS_STAT_INFO N RMS: 3.470 ppm Count: 232 Average Difference: 0.026 +/- 3.477 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 182 Average Difference: -0.016 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.992 ppm Count: 268 Average Difference: 0.250 +/- 1.980 ppm DATA CS_STAT_INFO CB RMS: 1.788 ppm Count: 242 Average Difference: -0.440 +/- 1.737 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm