For BMRB entry 17710: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.533 121.533 116.611 4.922 RESID 2 (Q): C 179.954 179.954 174.029 5.925 RESID 2 (Q): CA 59.812 59.812 56.798 3.014 RESID 2 (Q): CB 30.353 30.353 28.359 1.994 RESID 3 (Y): N 121.931 121.931 118.657 3.274 RESID 3 (Y): C 177.449 177.449 174.021 3.428 RESID 3 (Y): CA 58.391 58.391 57.184 1.206 RESID 3 (Y): CB 40.712 40.712 39.200 1.512 RESID 4 (E): N 116.645 116.645 126.025 -9.380 RESID 4 (E): C 174.487 174.487 173.890 0.597 RESID 4 (E): CA 55.358 55.358 54.216 1.142 RESID 4 (E): CB 33.976 33.976 33.832 0.144 RESID 5 (D): N 125.902 125.902 119.619 6.283 RESID 5 (D): C 175.591 175.591 176.857 -1.266 RESID 5 (D): CA 55.165 55.165 55.364 -0.199 RESID 5 (D): CB 32.429 32.429 41.195 -8.766 RESID 6 (G): N 116.973 116.973 113.844 3.129 RESID 6 (G): C 173.425 173.425 174.291 -0.866 RESID 6 (G): CA 45.008 45.008 45.284 -0.276 RESID 7 (K): N 122.354 122.354 122.528 -0.174 RESID 7 (K): C 175.588 175.588 175.322 0.266 RESID 7 (K): CA 57.110 57.110 54.539 2.571 RESID 7 (K): CB 32.253 32.253 32.540 -0.287 RESID 8 (Q): N 115.549 115.549 114.328 1.221 RESID 8 (Q): C 174.189 174.189 174.664 -0.475 RESID 8 (Q): CA 59.511 59.511 56.257 3.254 RESID 8 (Q): CB 27.197 27.197 30.434 -3.237 RESID 9 (Y): N 111.793 111.793 116.133 -4.340 RESID 9 (Y): C 172.240 172.240 174.635 -2.395 RESID 9 (Y): CA 55.156 55.156 54.827 0.329 RESID 9 (Y): CB 41.288 41.288 40.420 0.868 RESID 10 (T): N 111.789 111.789 115.023 -3.234 RESID 10 (T): C 174.550 174.550 174.937 -0.387 RESID 10 (T): CA 60.350 60.350 61.487 -1.137 RESID 10 (T): CB 71.600 71.600 69.493 2.107 RESID 11 (T): N 121.004 121.004 122.317 -1.313 RESID 11 (T): C 175.409 175.409 174.223 1.186 RESID 11 (T): CA 62.856 62.856 62.165 0.691 RESID 11 (T): CB 69.720 69.720 68.970 0.750 RESID 12 (L): N 129.283 129.283 126.044 3.239 RESID 12 (L): C 177.517 177.517 177.234 0.283 RESID 12 (L): CA 55.898 55.898 54.490 1.408 RESID 12 (L): CB 41.632 41.632 41.910 -0.278 RESID 13 (E): N 123.334 123.334 118.280 5.054 RESID 13 (E): C 176.812 176.812 175.388 1.424 RESID 13 (E): CA 58.583 58.583 56.699 1.884 RESID 13 (E): CB 29.911 29.911 30.322 -0.411 RESID 14 (A): N 123.181 123.181 121.110 2.071 RESID 14 (A): C 179.173 179.173 174.579 4.594 RESID 14 (A): CA 55.061 55.061 49.844 5.217 RESID 14 (A): CB 32.877 32.877 33.004 -0.127 RESID 15 (W): C 179.425 179.425 175.430 3.995 RESID 15 (W): CA 58.960 58.960 56.457 2.503 RESID 15 (W): CB 29.529 29.529 30.290 -0.761 RESID 16 (L): N 118.671 118.671 121.718 -3.047 RESID 16 (L): C 178.461 178.461 176.424 2.037 RESID 16 (L): CA 58.246 58.246 53.918 4.328 RESID 16 (L): CB 41.369 41.369 41.118 0.251 RESID 16 (L): H 9.180 9.180 8.471 0.709 RESID 17 (L): N 118.515 118.515 129.798 -11.283 RESID 17 (L): C 178.787 178.787 177.344 1.443 RESID 17 (L): CA 57.832 57.832 56.053 1.779 RESID 17 (L): CB 41.395 41.395 42.208 -0.813 RESID 18 (M): N 120.633 120.633 120.211 0.422 RESID 18 (M): C 180.469 180.469 175.671 4.798 RESID 18 (M): CA 60.277 60.277 55.248 5.029 RESID 19 (A): N 123.958 123.958 125.644 -1.686 RESID 19 (A): C 178.210 178.210 175.580 2.630 RESID 19 (A): CA 55.468 55.468 50.630 4.838 RESID 19 (A): CB 17.865 17.865 18.656 -0.791 RESID 19 (A): H 9.398 9.398 7.458 1.940 RESID 20 (F): C 176.674 176.674 176.376 0.298 RESID 20 (F): CA 62.546 62.546 58.151 4.396 RESID 20 (F): CB 38.697 38.697 39.609 -0.912 RESID 21 (T): N 109.220 109.220 113.995 -4.775 RESID 21 (T): C 174.203 174.203 174.603 -0.400 RESID 21 (T): CA 66.052 66.052 65.222 0.830 RESID 21 (T): CB 68.956 68.956 69.763 -0.807 RESID 22 (A): N 123.662 123.662 119.064 4.598 RESID 22 (A): C 179.488 179.488 175.613 3.875 RESID 22 (A): CA 54.847 54.847 50.368 4.479 RESID 22 (A): CB 17.801 17.801 20.042 -2.241 RESID 23 (L): N 118.917 118.917 122.731 -3.814 RESID 23 (L): C 178.028 178.028 175.015 3.013 RESID 23 (L): CA 57.713 57.713 52.589 5.124 RESID 23 (L): CB 41.506 41.506 44.953 -3.447 RESID 23 (L): H 8.581 8.581 8.863 -0.282 RESID 24 (A): N 119.931 119.931 125.561 -5.630 RESID 24 (A): C 180.617 180.617 175.859 4.758 RESID 24 (A): CA 55.350 55.350 49.342 6.008 RESID 24 (A): CB 17.583 17.583 22.759 -5.176 RESID 25 (L): N 119.691 119.691 126.783 -7.092 RESID 25 (L): C 178.752 178.752 174.891 3.861 RESID 25 (L): CA 58.078 58.078 53.785 4.293 RESID 25 (L): CB 43.597 43.597 42.708 0.889 RESID 25 (L): H 9.179 9.179 8.230 0.949 RESID 26 (E): N 119.651 119.651 122.065 -2.414 RESID 26 (E): C 179.334 179.334 173.824 5.510 RESID 26 (E): CA 59.584 59.584 53.841 5.743 RESID 26 (E): CB 27.202 27.202 32.404 -5.202 RESID 27 (L): N 119.661 119.661 119.739 -0.078 RESID 27 (L): C 177.377 177.377 174.305 3.072 RESID 27 (L): CA 57.887 57.887 52.563 5.324 RESID 27 (L): CB 41.591 41.591 44.534 -2.943 RESID 27 (L): H 9.410 9.410 8.328 1.082 RESID 28 (T): N 118.484 118.484 115.092 3.392 RESID 28 (T): C 175.898 175.898 173.521 2.377 RESID 28 (T): CA 67.459 67.459 61.620 5.839 RESID 28 (T): CB 67.948 67.948 71.249 -3.301 RESID 29 (A): N 122.643 122.643 114.508 8.135 RESID 29 (A): C 179.717 179.717 175.562 4.155 RESID 29 (A): CA 55.919 55.919 51.423 4.496 RESID 29 (A): CB 16.837 16.837 19.206 -2.369 RESID 29 (A): H 8.302 8.302 8.107 0.195 RESID 30 (L): N 117.408 117.408 121.865 -4.457 RESID 30 (L): C 178.143 178.143 175.007 3.136 RESID 30 (L): CA 57.384 57.384 55.680 1.704 RESID 30 (L): CB 41.679 41.679 40.037 1.642 RESID 30 (L): H 8.412 8.412 8.938 -0.526 RESID 31 (W): C 179.053 179.053 177.299 1.754 RESID 31 (W): CA 59.005 59.005 57.012 1.993 RESID 31 (W): CB 28.142 28.142 30.684 -2.542 RESID 32 (F): N 119.195 119.195 121.572 -2.377 RESID 32 (F): C 177.770 177.770 176.725 1.045 RESID 32 (F): CA 61.557 61.557 59.827 1.730 RESID 32 (F): CB 38.384 38.384 38.928 -0.544 RESID 32 (F): H 9.374 9.374 8.705 0.669 RESID 33 (Q): C 177.477 177.477 177.129 0.348 RESID 33 (Q): CA 56.613 56.613 58.376 -1.763 RESID 33 (Q): CB 29.433 29.433 27.221 2.212 RESID 34 (H): N 115.948 115.948 117.449 -1.501 RESID 34 (H): C 175.548 175.548 176.839 -1.291 RESID 34 (H): CA 58.733 58.733 58.390 0.343 RESID 34 (H): CB 32.084 32.084 28.726 3.358 RESID 34 (H): H 9.621 9.621 7.807 1.814 RESID 35 (V): N 116.902 116.902 117.610 -0.708 RESID 35 (V): C 177.853 177.853 178.152 -0.299 RESID 35 (V): CA 64.075 64.075 64.865 -0.790 RESID 35 (V): CB 30.626 30.626 30.894 -0.268 RESID 36 (M): N 114.145 114.145 121.085 -6.940 RESID 36 (M): C 175.905 175.905 177.741 -1.836 RESID 36 (M): CA 60.013 60.013 61.618 -1.605 RESID 36 (M): CB 38.594 38.594 39.043 -0.449 RESID 36 (M): H 7.605 7.605 7.587 0.018 RESID 37 (L): N 111.740 111.740 117.646 -5.906 RESID 37 (L): C 177.937 177.937 178.790 -0.853 RESID 37 (L): CA 58.356 58.356 58.856 -0.500 RESID 37 (L): CB 28.114 28.114 29.688 -1.574 RESID 37 (L): H 7.121 7.121 7.845 -0.724 RESID 38 (L): N 119.304 119.304 118.914 0.390 RESID 38 (L): C 176.457 176.457 177.326 -0.869 RESID 38 (L): CA 59.519 59.519 58.394 1.125 RESID 38 (L): CB 30.795 30.795 29.861 0.934 RESID 39 (K): N 121.418 121.418 118.369 3.049 RESID 39 (K): C 176.790 176.790 177.792 -1.002 RESID 39 (K): CA 57.471 57.471 58.852 -1.381 RESID 39 (K): CB 32.650 32.650 32.785 -0.135 RESID 39 (K): H 9.359 9.359 7.760 1.599 RESID 40 (P): N 114.948 114.948 116.941 -1.993 RESID 40 (P): C 176.162 176.162 176.236 -0.074 RESID 40 (P): CA 60.451 60.451 62.717 -2.266 RESID 40 (P): CB 42.058 42.058 41.726 0.332 RESID 41 (H): N 120.229 120.229 113.860 6.369 RESID 42 (V): N 118.166 118.166 119.765 -1.599 RESID 42 (V): C 179.261 179.261 177.867 1.394 RESID 42 (V): CA 67.223 67.223 66.331 0.892 RESID 42 (V): CB 30.941 30.941 31.009 -0.068 RESID 43 (L): N 115.946 115.946 121.501 -5.555 RESID 43 (L): C 178.293 178.293 178.849 -0.556 RESID 43 (L): CA 57.129 57.129 58.370 -1.241 RESID 43 (L): CB 41.030 41.030 41.748 -0.718 RESID 44 (C): N 115.006 115.006 121.973 -6.967 RESID 44 (C): C 177.484 177.484 177.167 0.317 RESID 44 (C): CA 59.760 59.760 61.693 -1.933 RESID 44 (C): CB 30.651 30.651 27.519 3.132 RESID 44 (C): H 7.683 7.683 7.622 0.061 RESID 45 (I): N 119.384 119.384 120.719 -1.335 RESID 45 (I): C 179.575 179.575 178.651 0.924 RESID 45 (I): CA 62.068 62.068 64.139 -2.071 RESID 45 (I): CB 33.583 33.583 38.129 -4.546 RESID 46 (Y): N 120.126 120.126 120.129 -0.003 RESID 46 (Y): C 178.397 178.397 177.301 1.096 RESID 46 (Y): CA 59.129 59.129 61.342 -2.213 RESID 46 (Y): CB 35.347 35.347 38.681 -3.334 RESID 46 (Y): H 8.958 8.958 8.674 0.284 RESID 47 (E): N 121.779 121.779 119.635 2.144 RESID 47 (E): C 179.907 179.907 178.656 1.251 RESID 47 (E): CA 57.985 57.985 59.521 -1.536 RESID 47 (E): CB 27.290 27.290 28.880 -1.589 RESID 47 (E): H 9.681 9.681 7.788 1.893 RESID 48 (R): N 119.188 119.188 119.624 -0.436 RESID 48 (R): C 181.638 181.638 177.806 3.832 RESID 48 (R): CA 60.299 60.299 58.361 1.938 RESID 48 (R): CB 30.167 30.167 30.047 0.120 RESID 48 (R): H 9.213 9.213 7.510 1.703 RESID 49 (V): N 121.326 121.326 118.463 2.863 RESID 49 (V): C 177.326 177.326 175.906 1.420 RESID 49 (V): CA 66.624 66.624 60.847 5.777 RESID 49 (V): CB 31.280 31.280 32.153 -0.873 RESID 50 (A): N 122.955 122.955 122.055 0.900 RESID 50 (A): C 179.594 179.594 175.799 3.795 RESID 50 (A): CA 55.902 55.902 50.202 5.700 RESID 50 (A): CB 16.623 16.623 16.597 0.026 RESID 51 (L): C 177.990 177.990 177.200 0.790 RESID 51 (L): CA 57.285 57.285 54.248 3.037 RESID 51 (L): CB 41.369 41.369 43.138 -1.769 RESID 52 (F): N 122.707 122.707 120.764 1.943 RESID 52 (F): C 179.142 179.142 175.264 3.878 RESID 52 (F): CA 62.518 62.518 59.527 2.991 RESID 52 (F): CB 38.538 38.538 38.499 0.038 RESID 52 (F): H 8.863 8.863 8.937 -0.074 RESID 53 (G): N 110.801 110.801 105.986 4.815 RESID 53 (G): C 175.378 175.378 174.214 1.164 RESID 53 (G): CA 48.024 48.024 44.637 3.387 RESID 53 (G): H 9.027 9.027 8.117 0.910 RESID 54 (V): N 121.926 121.926 120.864 1.062 RESID 54 (V): C 177.035 177.035 176.541 0.494 RESID 54 (V): CA 67.448 67.448 63.049 4.399 RESID 54 (V): CB 31.246 31.246 32.298 -1.052 RESID 54 (V): H 7.948 7.948 7.693 0.255 RESID 55 (L): N 119.894 119.894 128.803 -8.909 RESID 55 (L): C 178.175 178.175 175.759 2.416 RESID 55 (L): CA 58.490 58.490 54.155 4.335 RESID 55 (L): CB 42.145 42.145 42.953 -0.808 RESID 55 (L): H 8.646 8.646 8.167 0.479 RESID 56 (G): N 106.262 106.262 109.545 -3.283 RESID 56 (G): C 174.618 174.618 174.187 0.431 RESID 56 (G): CA 47.533 47.533 44.831 2.702 RESID 57 (A): N 123.002 123.002 123.926 -0.924 RESID 57 (A): C 178.688 178.688 175.836 2.852 RESID 57 (A): CA 55.548 55.548 51.168 4.380 RESID 57 (A): CB 18.065 18.065 22.108 -4.043 RESID 58 (A): N 118.866 118.866 125.943 -7.077 RESID 58 (A): C 179.348 179.348 176.292 3.056 RESID 58 (A): CA 54.763 54.763 51.753 3.010 RESID 58 (A): CB 17.898 17.898 22.629 -4.731 RESID 58 (A): H 8.674 8.674 8.446 0.228 RESID 59 (L): N 115.384 115.384 122.863 -7.479 RESID 59 (L): C 177.654 177.654 175.052 2.602 RESID 59 (L): CA 57.387 57.387 52.111 5.276 RESID 59 (L): CB 41.209 41.209 46.288 -5.079 RESID 60 (I): N 116.140 116.140 121.080 -4.940 RESID 60 (I): C 180.024 180.024 175.002 5.022 RESID 60 (I): CA 64.263 64.263 58.793 5.470 RESID 60 (I): CB 37.240 37.240 41.162 -3.922 RESID 61 (G): N 110.127 110.127 109.044 1.083 RESID 61 (G): C 173.716 173.716 173.845 -0.129 RESID 61 (G): CA 45.617 45.617 42.804 2.812 RESID 61 (G): CB 34.334 34.334 35.623 -1.289 RESID 61 (G): H 9.046 9.046 7.121 1.925 RESID 62 (A): N 118.949 118.949 122.340 -3.391 RESID 62 (A): C 176.192 176.192 178.238 -2.046 RESID 62 (A): CA 53.268 53.268 53.063 0.205 RESID 62 (A): CB 19.138 19.138 19.514 -0.376 RESID 62 (A): H 8.066 8.066 8.243 -0.177 RESID 63 (I): N 116.800 116.800 120.510 -3.710 RESID 63 (I): CA 66.739 66.739 61.261 5.478 RESID 63 (I): CB 37.947 37.947 37.655 0.292 RESID 64 (A): N 123.957 123.957 117.390 6.567 RESID 64 (A): CA 52.934 52.934 52.615 0.318 RESID 64 (A): CB 19.428 19.428 17.331 2.097 RESID 65 (P): N 128.226 128.226 135.333 -7.107 RESID 65 (P): CA 65.350 65.350 63.199 2.151 RESID 66 (K): N 116.618 116.618 121.370 -4.752 RESID 66 (K): C 177.500 177.500 177.411 0.089 RESID 66 (K): CA 56.547 56.547 58.357 -1.810 RESID 67 (T): N 128.179 128.179 122.685 5.494 RESID 67 (T): C 177.906 177.906 178.781 -0.875 RESID 67 (T): CA 60.452 60.452 64.815 -4.363 RESID 67 (T): CB 69.948 69.948 68.248 1.700 RESID 68 (P): N 129.713 129.713 136.415 -6.702 RESID 68 (P): C 177.070 177.070 179.967 -2.897 RESID 68 (P): CA 63.315 63.315 66.091 -2.776 RESID 68 (P): CB 32.458 32.458 30.772 1.686 RESID 69 (L): N 121.517 121.517 119.271 2.246 RESID 69 (L): C 179.448 179.448 177.967 1.481 RESID 69 (L): CA 57.389 57.389 56.960 0.429 RESID 69 (L): H 8.882 8.882 8.388 0.494 RESID 70 (R): N 114.028 114.028 122.660 -8.632 RESID 70 (R): C 177.925 177.925 178.437 -0.512 RESID 70 (R): CA 58.429 58.429 59.062 -0.633 RESID 70 (R): CB 29.391 29.391 30.351 -0.960 RESID 70 (R): H 8.202 8.202 7.785 0.417 RESID 71 (Y): N 121.740 121.740 120.559 1.181 RESID 71 (Y): CA 57.374 57.374 61.696 -4.322 RESID 71 (Y): H 8.136 8.136 8.511 -0.375 RESID 72 (V): N 118.416 118.416 118.636 -0.220 RESID 72 (V): C 177.702 177.702 177.880 -0.178 RESID 72 (V): CA 66.098 66.098 65.371 0.727 RESID 72 (V): CB 31.343 31.343 31.340 0.003 RESID 73 (A): N 120.283 120.283 125.312 -5.029 RESID 73 (A): C 179.763 179.763 179.976 -0.213 RESID 73 (A): CA 55.785 55.785 57.229 -1.444 RESID 73 (A): CB 19.265 19.265 18.776 0.488 RESID 73 (A): H 9.015 9.015 7.990 1.025 RESID 74 (M): N 115.547 115.547 120.894 -5.347 RESID 74 (M): C 177.223 177.223 178.803 -1.580 RESID 74 (M): CA 61.023 61.023 58.662 2.361 RESID 74 (M): CB 33.777 33.777 31.948 1.829 RESID 74 (M): H 8.163 8.163 8.097 0.066 RESID 75 (V): N 118.690 118.690 120.780 -2.090 RESID 75 (V): C 177.166 177.166 177.796 -0.630 RESID 75 (V): CA 67.581 67.581 65.788 1.793 RESID 75 (V): CB 31.408 31.408 31.180 0.228 RESID 75 (V): H 7.554 7.554 8.109 -0.555 RESID 76 (I): N 118.959 118.959 119.642 -0.683 RESID 76 (I): C 178.680 178.680 177.556 1.124 RESID 76 (I): CA 65.839 65.839 64.142 1.697 RESID 76 (I): CB 38.414 38.414 38.306 0.108 RESID 77 (W): N 125.440 125.440 120.341 5.099 RESID 77 (W): C 177.153 177.153 178.469 -1.316 RESID 77 (W): CA 58.779 58.779 60.321 -1.542 RESID 77 (W): CB 30.494 30.494 28.831 1.663 RESID 77 (W): H 9.515 9.515 8.538 0.977 RESID 78 (L): N 118.968 118.968 120.286 -1.318 RESID 78 (L): C 178.381 178.381 178.721 -0.340 RESID 78 (L): CA 58.041 58.041 59.039 -0.998 RESID 78 (L): CB 43.807 43.807 41.102 2.705 RESID 78 (L): H 9.367 9.367 8.657 0.710 RESID 79 (Y): N 118.181 118.181 120.688 -2.507 RESID 79 (Y): C 176.777 176.777 177.910 -1.133 RESID 79 (Y): CA 62.849 62.849 61.358 1.491 RESID 79 (Y): CB 17.827 17.827 18.291 -0.464 RESID 80 (S): N 114.286 114.286 112.931 1.355 RESID 80 (S): C 175.943 175.943 176.961 -1.018 RESID 80 (S): CA 63.515 63.515 61.486 2.029 RESID 80 (S): CB 63.941 63.941 63.090 0.851 RESID 81 (A): N 121.070 121.070 122.003 -0.933 RESID 81 (A): C 178.208 178.208 179.144 -0.936 RESID 81 (A): CA 55.224 55.224 54.638 0.586 RESID 81 (A): CB 17.897 17.897 18.630 -0.733 RESID 82 (F): N 117.560 117.560 116.116 1.444 RESID 82 (F): C 176.975 176.975 177.361 -0.386 RESID 82 (F): CA 62.132 62.132 58.176 3.956 RESID 82 (F): CB 38.497 38.497 38.989 -0.492 RESID 83 (R): N 117.110 117.110 118.249 -1.139 RESID 83 (R): C 178.637 178.637 176.773 1.864 RESID 83 (R): CA 60.291 60.291 57.025 3.266 RESID 84 (G): N 105.915 105.915 113.389 -7.474 RESID 84 (G): C 177.091 177.091 174.700 2.391 RESID 84 (G): CA 46.128 46.128 44.429 1.698 RESID 84 (G): CB 31.652 31.652 29.261 2.391 RESID 85 (V): N 124.985 124.985 122.279 2.706 RESID 85 (V): C 176.387 176.387 177.493 -1.106 RESID 85 (V): CA 66.960 66.960 65.197 1.763 RESID 85 (V): CB 31.066 31.066 31.739 -0.673 RESID 86 (Q): N 116.522 116.522 119.295 -2.773 RESID 86 (Q): C 179.586 179.586 177.881 1.705 RESID 86 (Q): CA 59.505 59.505 59.311 0.194 RESID 86 (Q): CB 28.762 28.762 28.468 0.293 RESID 87 (L): N 121.211 121.211 118.994 2.217 RESID 87 (L): C 178.396 178.396 178.627 -0.231 RESID 87 (L): CA 57.847 57.847 57.467 0.380 RESID 87 (L): CB 41.924 41.924 42.082 -0.158 RESID 87 (L): H 8.955 8.955 8.031 0.924 RESID 88 (T): N 108.251 108.251 108.835 -0.584 RESID 88 (T): C 180.013 180.013 175.856 4.157 RESID 88 (T): CA 65.112 65.112 63.394 1.718 RESID 88 (T): CB 68.805 68.805 68.062 0.743 RESID 88 (T): H 8.764 8.764 7.524 1.240 RESID 89 (Y): N 127.947 127.947 124.797 3.150 RESID 89 (Y): C 177.244 177.244 177.922 -0.678 RESID 89 (Y): CA 69.353 69.353 67.395 1.958 RESID 89 (Y): CB 69.631 69.631 68.894 0.737 RESID 89 (Y): H 9.868 9.868 8.338 1.530 RESID 90 (E): N 121.163 121.163 119.806 1.357 RESID 90 (E): C 178.671 178.671 175.775 2.896 RESID 90 (E): CA 69.346 69.346 68.049 1.297 RESID 90 (E): CB 28.903 28.903 28.811 0.092 RESID 90 (E): H 8.515 8.515 8.065 0.450 RESID 91 (H): C 177.605 177.605 176.494 1.111 RESID 91 (H): CA 57.085 57.085 58.983 -1.898 RESID 91 (H): CB 34.128 34.128 29.291 4.837 RESID 92 (T): N 115.463 115.463 109.768 5.695 RESID 92 (T): C 176.189 176.189 176.658 -0.469 RESID 92 (T): CA 67.058 67.058 64.153 2.905 RESID 92 (T): CB 68.564 68.564 68.212 0.352 RESID 92 (T): H 9.550 9.550 8.162 1.388 RESID 93 (M): N 117.153 117.153 120.414 -3.261 RESID 93 (M): C 176.972 176.972 178.580 -1.608 RESID 93 (M): CA 62.369 62.369 57.249 5.120 RESID 93 (M): CB 33.515 33.515 32.282 1.233 RESID 94 (L): N 117.981 117.981 119.843 -1.862 RESID 94 (L): C 180.455 180.455 178.704 1.751 RESID 94 (L): CA 57.489 57.489 57.139 0.350 RESID 94 (L): CB 41.432 41.432 41.469 -0.037 RESID 94 (L): H 8.497 8.497 9.075 -0.578 RESID 95 (Q): N 108.267 108.267 107.462 0.805 RESID 95 (Q): C 178.331 178.331 177.077 1.254 RESID 95 (Q): CA 57.604 57.604 57.551 0.053 RESID 96 (L): N 118.174 118.174 121.046 -2.872 RESID 96 (L): C 177.842 177.842 178.170 -0.328 RESID 96 (L): CA 57.747 57.747 57.681 0.066 RESID 96 (L): CB 41.721 41.721 41.208 0.513 RESID 97 (Y): N 117.359 117.359 120.442 -3.083 RESID 97 (Y): CA 57.581 57.581 60.273 -2.692 RESID 97 (Y): H 8.485 8.485 8.205 0.280 RESID 98 (P): N 130.765 130.765 132.616 -1.851 RESID 98 (P): C 177.255 177.255 176.994 0.261 RESID 98 (P): CA 63.847 63.847 64.683 -0.836 RESID 98 (P): CB 34.331 34.331 32.861 1.470 RESID 99 (S): N 107.448 107.448 111.398 -3.950 RESID 99 (S): C 175.602 175.602 173.157 2.445 RESID 99 (S): CA 58.145 58.145 57.965 0.180 RESID 99 (S): CB 64.506 64.506 64.971 -0.465 RESID 100 (P): N 130.137 130.137 134.811 -4.674 RESID 100 (P): C 175.374 175.374 175.213 0.161 RESID 100 (P): CA 57.323 57.323 56.743 0.580 RESID 100 (P): CB 25.642 25.642 26.544 -0.902 RESID 101 (F): N 106.084 106.084 112.364 -6.280 RESID 101 (F): C 174.992 174.992 175.600 -0.608 RESID 101 (F): CA 60.852 60.852 59.977 0.875 RESID 101 (F): CB 68.768 68.768 69.679 -0.911 RESID 102 (A): N 120.614 120.614 126.206 -5.592 RESID 102 (A): C 176.810 176.810 176.240 0.570 RESID 102 (A): CA 54.355 54.355 53.642 0.712 RESID 102 (A): CB 37.018 37.018 36.507 0.511 RESID 102 (A): H 7.383 7.383 8.177 -0.794 RESID 103 (T): N 112.507 112.507 119.646 -7.139 RESID 103 (T): C 175.666 175.666 173.086 2.580 RESID 103 (T): CA 59.838 59.838 60.476 -0.638 RESID 103 (T): CB 67.623 67.623 70.722 -3.099 RESID 103 (T): H 9.278 9.278 8.228 1.050 RESID 104 (C): N 122.754 122.754 119.103 3.651 RESID 104 (C): C 174.474 174.474 175.938 -1.464 RESID 104 (C): CA 64.988 64.988 57.820 7.168 RESID 104 (C): CB 42.988 42.988 29.178 13.810 RESID 104 (C): H 9.934 9.934 8.145 1.789 RESID 105 (D): N 121.350 121.350 122.160 -0.810 RESID 105 (D): C 180.866 180.866 179.533 1.333 RESID 105 (D): CA 55.287 55.287 55.278 0.009 RESID 105 (D): CB 41.030 41.030 40.487 0.543 RESID 105 (D): H 8.153 8.153 8.974 -0.821 RESID 106 (S): N 116.173 116.173 112.743 3.430 RESID 106 (S): C 176.320 176.320 175.855 0.465 RESID 106 (S): CA 61.508 61.508 61.145 0.363 RESID 106 (S): CB 62.253 62.253 63.020 -0.767 RESID 107 (D): N 120.364 120.364 123.143 -2.779 RESID 107 (D): C 179.072 179.072 178.404 0.668 RESID 107 (D): CA 57.042 57.042 56.545 0.497 RESID 107 (D): CB 42.412 42.412 40.877 1.535 RESID 108 (V): N 112.506 112.506 120.553 -8.047 RESID 108 (V): C 175.472 175.472 178.605 -3.133 RESID 108 (V): CA 61.483 61.483 65.912 -4.429 RESID 108 (V): CB 32.076 32.076 31.595 0.481 RESID 109 (R): N 112.150 112.150 119.818 -7.668 RESID 109 (R): C 177.635 177.635 177.518 0.117 RESID 109 (R): CA 59.172 59.172 59.712 -0.540 RESID 109 (R): CB 29.905 29.905 29.832 0.073 RESID 110 (F): N 116.511 116.511 119.224 -2.713 RESID 110 (F): C 179.316 179.316 178.654 0.662 RESID 110 (F): CA 58.681 58.681 61.123 -2.442 RESID 110 (F): CB 40.215 40.215 40.117 0.098 RESID 111 (P): N 120.286 120.286 116.152 4.134 RESID 111 (P): C 179.304 179.304 177.504 1.800 RESID 111 (P): CA 65.848 65.848 66.022 -0.174 RESID 111 (P): CB 30.872 30.872 30.515 0.357 RESID 112 (E): N 120.494 120.494 121.320 -0.826 RESID 112 (E): C 177.165 177.165 179.083 -1.918 RESID 112 (E): CA 62.047 62.047 62.053 -0.006 RESID 112 (E): CB 38.096 38.096 38.780 -0.684 RESID 113 (W): N 111.820 111.820 121.624 -9.804 RESID 113 (W): C 182.291 182.291 178.157 4.134 RESID 113 (W): CA 53.381 53.381 61.250 -7.869 RESID 113 (W): CB 37.944 37.944 37.730 0.214 RESID 113 (W): H 9.706 9.706 7.953 1.753 RESID 114 (L): N 120.388 120.388 117.983 2.405 RESID 114 (L): C 176.327 176.327 175.818 0.509 RESID 114 (L): CA 55.589 55.589 55.018 0.571 RESID 114 (L): CB 41.351 41.351 41.879 -0.528 RESID 115 (P): N 120.917 120.917 120.467 0.450 RESID 115 (P): C 177.056 177.056 177.415 -0.359 RESID 115 (P): CA 61.148 61.148 63.077 -1.929 RESID 115 (P): CB 30.280 30.280 31.157 -0.876 RESID 116 (L): N 105.688 105.688 105.780 -0.092 RESID 116 (L): C 178.163 178.163 175.951 2.212 RESID 116 (L): CA 58.746 58.746 54.757 3.989 RESID 117 (D): N 116.302 116.302 115.924 0.378 RESID 117 (D): C 177.528 177.528 174.564 2.964 RESID 117 (D): CA 61.019 61.019 59.211 1.808 RESID 117 (D): CB 41.252 41.252 43.789 -2.537 RESID 118 (K): N 118.983 118.983 123.668 -4.685 RESID 118 (K): C 179.230 179.230 177.713 1.517 RESID 118 (K): CA 56.847 56.847 56.225 0.622 RESID 118 (K): CB 32.664 32.664 32.494 0.170 RESID 118 (K): H 7.538 7.538 8.511 -0.973 RESID 119 (W): N 113.575 113.575 113.173 0.402 RESID 119 (W): C 177.867 177.867 177.410 0.457 RESID 119 (W): CA 48.279 48.279 47.083 1.196 RESID 120 (V): N 113.149 113.149 121.043 -7.894 RESID 120 (V): C 180.058 180.058 179.183 0.875 RESID 120 (V): CA 58.651 58.651 64.916 -6.265 RESID 120 (V): CB 31.821 31.821 30.967 0.854 RESID 120 (V): H 8.936 8.936 8.852 0.084 RESID 121 (P): N 120.950 120.950 119.605 1.345 RESID 121 (P): C 178.888 178.888 179.356 -0.468 RESID 121 (P): CA 65.185 65.185 65.203 -0.018 RESID 121 (P): CB 31.781 31.781 31.761 0.020 RESID 122 (Q): N 116.304 116.304 120.749 -4.445 RESID 122 (Q): C 174.326 174.326 176.980 -2.654 RESID 122 (Q): CA 58.463 58.463 58.998 -0.535 RESID 122 (Q): CB 38.077 38.077 38.383 -0.306 RESID 122 (Q): H 9.809 9.809 7.530 2.279 RESID 123 (V): N 113.254 113.254 118.402 -5.148 RESID 123 (V): C 175.777 175.777 178.640 -2.863 RESID 123 (V): CA 61.689 61.689 65.756 -4.067 RESID 123 (V): CB 35.373 35.373 31.011 4.362 RESID 123 (V): H 8.219 8.219 8.500 -0.281 RESID 124 (F): N 112.242 112.242 119.887 -7.645 RESID 124 (F): C 172.759 172.759 177.480 -4.721 RESID 124 (F): CA 54.716 54.716 54.946 -0.230 RESID 124 (F): CB 39.318 39.318 38.200 1.119 RESID 125 (V): N 115.233 115.233 116.416 -1.183 RESID 125 (V): C 177.034 177.034 177.008 0.026 RESID 125 (V): CA 61.950 61.950 63.886 -1.936 RESID 125 (V): CB 33.376 33.376 30.732 2.644 RESID 125 (V): H 7.799 7.799 7.553 0.246 RESID 126 (A): N 130.709 130.709 120.339 10.370 RESID 126 (A): C 175.920 175.920 176.836 -0.916 RESID 126 (A): CA 54.493 54.493 53.610 0.883 RESID 126 (A): CB 17.215 17.215 19.000 -1.784 RESID 126 (A): H 9.014 9.014 7.633 1.381 RESID 127 (N): N 110.735 110.735 113.497 -2.762 RESID 127 (N): C 174.765 174.765 175.038 -0.273 RESID 127 (N): CA 53.439 53.439 52.650 0.789 RESID 127 (N): CB 40.322 40.322 41.111 -0.789 RESID 128 (S): N 116.473 116.473 117.359 -0.886 RESID 128 (S): C 180.211 180.211 175.854 4.357 RESID 128 (S): CA 59.245 59.245 58.634 0.611 RESID 128 (S): CB 65.657 65.657 63.732 1.925 RESID 129 (F): N 123.909 123.909 121.221 2.688 RESID 129 (F): C 178.812 178.812 177.586 1.226 RESID 129 (F): CA 61.696 61.696 60.076 1.620 RESID 129 (F): CB 38.085 38.085 37.801 0.284 RESID 130 (V): N 120.105 120.105 117.641 2.464 RESID 130 (V): C 176.103 176.103 177.683 -1.580 RESID 130 (V): CA 67.485 67.485 65.957 1.528 RESID 130 (V): CB 30.323 30.323 30.649 -0.326 RESID 131 (V): N 120.839 120.839 119.902 0.937 RESID 131 (V): C 177.627 177.627 177.136 0.491 RESID 131 (V): CA 67.222 67.222 66.121 1.101 RESID 131 (V): CB 31.544 31.544 31.439 0.105 RESID 132 (K): N 120.348 120.348 119.078 1.270 RESID 132 (K): C 180.306 180.306 178.998 1.308 RESID 132 (K): CA 59.908 59.908 59.255 0.653 RESID 132 (K): CB 31.975 31.975 31.648 0.327 RESID 133 (S): N 115.295 115.295 115.515 -0.220 RESID 133 (S): C 176.530 176.530 176.844 -0.314 RESID 133 (S): CA 61.239 61.239 61.355 -0.116 RESID 133 (S): CB 62.124 62.124 63.069 -0.945 RESID 134 (L): N 123.953 123.953 121.904 2.049 RESID 134 (L): C 181.408 181.408 178.866 2.542 RESID 134 (L): CA 57.670 57.670 57.516 0.154 RESID 134 (L): CB 44.198 44.198 41.084 3.114 RESID 135 (V): N 123.264 123.264 118.137 5.127 RESID 135 (V): C 177.105 177.105 177.833 -0.728 RESID 135 (V): CA 69.046 69.046 66.657 2.389 RESID 135 (V): CB 31.486 31.486 31.201 0.285 RESID 136 (A): N 121.161 121.161 120.742 0.419 RESID 136 (A): C 182.426 182.426 179.494 2.932 RESID 136 (A): CA 54.860 54.860 54.529 0.331 RESID 136 (A): CB 18.013 18.013 18.470 -0.457 RESID 137 (Q): N 120.951 120.951 118.621 2.330 RESID 137 (Q): CA 54.869 54.869 58.246 -3.377 RESID 138 (Q): N 118.674 118.674 120.058 -1.384 RESID 138 (Q): C 179.523 179.523 178.336 1.187 RESID 138 (Q): CA 59.125 59.125 59.067 0.058 RESID 138 (Q): CB 29.586 29.586 28.152 1.434 RESID 139 (E): N 119.273 119.273 119.442 -0.169 RESID 139 (E): CA 59.656 59.656 59.237 0.419 RESID 140 (K): C 177.845 177.845 178.633 -0.788 RESID 140 (K): CA 59.010 59.010 58.853 0.157 RESID 140 (K): CB 29.843 29.843 31.924 -2.081 RESID 141 (A): N 119.796 119.796 120.968 -1.172 RESID 141 (A): C 180.881 180.881 179.802 1.079 RESID 141 (A): CA 54.711 54.711 55.321 -0.610 RESID 141 (A): CB 18.167 18.167 18.394 -0.227 RESID 142 (M): N 119.724 119.724 120.678 -0.954 RESID 142 (M): C 179.578 179.578 179.522 0.056 RESID 142 (M): CA 56.442 56.442 57.433 -0.991 RESID 142 (M): CB 18.436 18.436 18.298 0.138 RESID 143 (P): N 117.173 117.173 121.315 -4.142 RESID 143 (P): C 178.821 178.821 179.966 -1.145 RESID 143 (P): CA 63.254 63.254 65.770 -2.516 RESID 143 (P): CB 17.946 17.946 18.395 -0.449 RESID 144 (Q): N 120.660 120.660 118.358 2.302 RESID 144 (Q): C 177.307 177.307 176.313 0.994 RESID 144 (Q): CA 57.348 57.348 58.053 -0.705 RESID 144 (Q): CB 40.145 40.145 41.062 -0.917 RESID 145 (W): N 120.795 120.795 118.735 2.060 RESID 145 (W): C 178.709 178.709 174.302 4.407 RESID 145 (W): CA 59.535 59.535 54.910 4.625 RESID 145 (W): CB 29.345 29.345 29.186 0.159 RESID 145 (W): H 8.386 8.386 7.158 1.228 RESID 146 (L): N 118.336 118.336 120.898 -2.562 RESID 146 (L): C 177.115 177.115 175.432 1.683 RESID 146 (L): CA 57.793 57.793 55.511 2.282 RESID 146 (L): CB 41.616 41.616 40.872 0.744 RESID 146 (L): H 9.033 9.033 7.410 1.623 RESID 147 (L): N 123.772 123.772 126.105 -2.333 RESID 147 (L): C 178.787 178.787 178.240 0.547 RESID 147 (L): CA 58.052 58.052 56.314 1.738 RESID 147 (L): CB 41.047 41.047 41.773 -0.726 RESID 147 (L): H 8.480 8.480 8.330 0.150 RESID 148 (G): N 104.457 104.457 104.813 -0.356 RESID 148 (G): C 174.667 174.667 174.136 0.531 RESID 148 (G): CA 48.102 48.102 45.944 2.158 RESID 148 (G): CB 31.985 31.985 29.419 2.566 RESID 149 (I): N 121.815 121.815 120.811 1.004 RESID 149 (I): C 177.725 177.725 173.484 4.241 RESID 149 (I): CA 65.997 65.997 60.781 5.216 RESID 150 (F): N 118.894 118.894 115.665 3.229 RESID 150 (F): C 178.929 178.929 173.390 5.539 RESID 150 (F): CA 63.591 63.591 54.042 9.549 RESID 150 (F): CB 38.417 38.417 40.899 -2.482 RESID 151 (I): C 177.347 177.347 174.349 2.998 RESID 151 (I): CA 66.478 66.478 60.557 5.920 RESID 151 (I): CB 37.302 37.302 37.908 -0.607 RESID 152 (A): N 122.855 122.855 128.184 -5.329 RESID 152 (A): C 179.165 179.165 174.606 4.559 RESID 152 (A): CA 56.272 56.272 51.523 4.749 RESID 152 (A): CB 17.993 17.993 22.396 -4.403 RESID 153 (Y): N 116.156 116.156 125.312 -9.156 RESID 153 (Y): C 179.682 179.682 173.712 5.970 RESID 153 (Y): CA 64.391 64.391 56.978 7.413 RESID 153 (Y): CB 39.553 39.553 39.796 -0.243 RESID 153 (Y): H 8.680 8.680 9.559 -0.879 RESID 154 (L): N 122.327 122.327 127.485 -5.158 RESID 154 (L): C 177.336 177.336 176.133 1.203 RESID 154 (L): CA 57.905 57.905 53.816 4.088 RESID 154 (L): CB 42.009 42.009 44.119 -2.110 RESID 155 (I): N 119.079 119.079 120.443 -1.364 RESID 155 (I): C 177.589 177.589 176.390 1.199 RESID 155 (I): CA 65.996 65.996 59.261 6.735 RESID 155 (I): CB 38.179 38.179 40.215 -2.037 RESID 156 (V): N 117.551 117.551 123.568 -6.017 RESID 156 (V): C 176.163 176.163 177.931 -1.768 RESID 156 (V): CA 67.664 67.664 62.922 4.742 RESID 156 (V): CB 31.694 31.694 30.740 0.954 RESID 157 (A): N 122.470 122.470 126.107 -3.637 RESID 157 (A): C 179.076 179.076 177.077 1.999 RESID 157 (A): CA 54.803 54.803 53.284 1.519 RESID 158 (V): N 116.045 116.045 121.015 -4.970 RESID 158 (V): C 177.491 177.491 175.760 1.731 RESID 158 (V): CA 67.160 67.160 62.411 4.749 RESID 158 (V): CB 31.331 31.331 32.061 -0.730 RESID 159 (L): N 116.776 116.776 117.395 -0.619 RESID 159 (L): C 178.312 178.312 176.445 1.867 RESID 159 (L): CA 57.443 57.443 52.681 4.762 RESID 159 (L): CB 41.567 41.567 43.012 -1.445 RESID 160 (V): N 118.890 118.890 120.227 -1.337 RESID 160 (V): C 177.508 177.508 176.390 1.118 RESID 160 (V): CA 67.366 67.366 61.139 6.228 RESID 160 (V): CB 31.106 31.106 33.831 -2.725 RESID 161 (V): N 118.360 118.360 118.589 -0.229 RESID 161 (V): C 176.607 176.607 175.964 0.643 RESID 161 (V): CA 67.614 67.614 61.621 5.992 RESID 161 (V): CB 31.646 31.646 31.396 0.250 RESID 162 (I): C 176.885 176.885 175.229 1.656 RESID 162 (I): CA 63.409 63.409 58.933 4.476 RESID 162 (I): CB 39.685 39.685 38.303 1.382 RESID 163 (P): C 177.398 177.398 176.935 0.463 RESID 163 (P): CA 64.732 64.732 65.542 -0.810 RESID 163 (P): CB 32.493 32.493 31.862 0.631 RESID 164 (Q): N 114.777 114.777 115.956 -1.179 RESID 164 (Q): C 177.218 177.218 177.772 -0.554 RESID 164 (Q): CA 57.995 57.995 56.234 1.761 RESID 164 (Q): CB 28.038 28.038 27.438 0.600 RESID 165 (G): N 107.175 107.175 107.978 -0.803 RESID 165 (G): C 173.642 173.642 174.606 -0.964 RESID 165 (G): CA 44.706 44.706 45.513 -0.807 RESID 166 (M): N 119.510 119.510 118.551 0.959 RESID 166 (M): C 174.100 174.100 175.880 -1.780 RESID 166 (M): CA 54.578 54.578 56.906 -2.328 RESID 166 (M): CB 34.471 34.471 33.566 0.905 RESID 167 (D): N 121.066 121.066 120.730 0.336 RESID 167 (D): CA 54.435 54.435 53.529 0.906 RESID 167 (D): CB 40.492 40.492 44.164 -3.672 RESID 168 (T): CA 61.175 61.175 61.408 -0.233 RESID 168 (T): CB 68.956 68.956 69.321 -0.365 RESID 169 (S): C 174.428 174.428 173.922 0.506 RESID 169 (S): CA 61.190 61.190 58.825 2.365 RESID 169 (S): CB 63.421 63.421 63.764 -0.343 RESID 170 (N): CA 52.129 52.129 52.309 -0.180 RESID 171 (M): C 177.729 177.729 177.105 0.624 RESID 171 (M): CB 32.811 32.811 31.341 1.470 RESID 173 (V): CA 65.661 65.661 64.690 0.971 RESID 173 (V): CB 32.158 32.158 31.103 1.055 RESID 174 (F): N 121.584 121.584 121.880 -0.296 RESID 174 (F): C 176.238 176.238 176.821 -0.583 RESID 174 (F): CA 61.804 61.804 61.731 0.073 RESID 175 (V): N 116.918 116.918 116.817 0.101 RESID 175 (V): C 177.616 177.616 177.590 0.026 RESID 175 (V): CA 66.956 66.956 66.516 0.440 RESID 175 (V): CB 31.906 31.906 31.118 0.788 RESID 176 (Q): N 116.676 116.676 120.147 -3.471 RESID 176 (Q): C 178.340 178.340 178.105 0.235 RESID 176 (Q): CA 58.807 58.807 59.468 -0.661 RESID 176 (Q): CB 28.236 28.236 28.082 0.154 RESID 177 (Q): N 119.180 119.180 119.589 -0.409 RESID 177 (Q): C 179.958 179.958 178.240 1.718 RESID 177 (Q): CA 59.286 59.286 58.658 0.628 RESID 177 (Q): CB 28.165 28.165 28.616 -0.451 RESID 178 (Y): N 126.471 126.471 120.916 5.555 RESID 178 (Y): C 177.933 177.933 177.506 0.427 RESID 178 (Y): CA 61.885 61.885 61.293 0.592 RESID 178 (Y): CB 38.203 38.203 38.156 0.047 RESID 179 (A): N 121.844 121.844 119.727 2.117 RESID 179 (A): C 179.685 179.685 178.535 1.150 RESID 179 (A): CA 55.382 55.382 54.163 1.219 RESID 179 (A): CB 18.371 18.371 18.743 -0.372 RESID 180 (D): N 118.657 118.657 119.170 -0.513 RESID 180 (D): C 179.654 179.654 178.219 1.435 RESID 180 (D): CA 57.389 57.389 57.087 0.302 RESID 180 (D): CB 39.949 39.949 39.600 0.349 RESID 181 (T): N 120.217 120.217 117.133 3.084 RESID 181 (T): C 176.448 176.448 176.393 0.055 RESID 181 (T): CA 67.123 67.123 66.650 0.473 RESID 181 (T): CB 68.724 68.724 68.850 -0.126 RESID 182 (V): N 121.541 121.541 121.210 0.331 RESID 182 (V): C 177.396 177.396 177.697 -0.301 RESID 182 (V): CA 67.577 67.577 66.917 0.660 RESID 182 (V): CB 30.626 30.626 31.268 -0.642 RESID 183 (K): N 120.981 120.981 120.535 0.446 RESID 183 (K): CA 54.826 54.826 58.688 -3.862 RESID 184 (Y): N 120.095 120.095 120.104 -0.009 RESID 184 (Y): C 177.788 177.788 177.849 -0.061 RESID 184 (Y): CA 60.518 60.518 61.499 -0.981 RESID 185 (L): N 118.050 118.050 117.593 0.457 RESID 185 (L): C 179.374 179.374 178.675 0.699 RESID 185 (L): CA 56.589 56.589 57.258 -0.669 RESID 185 (L): CB 42.204 42.204 41.915 0.289 RESID 186 (S): N 114.893 114.893 114.094 0.799 RESID 186 (S): C 175.685 175.685 175.729 -0.044 RESID 186 (S): CA 61.778 61.778 60.922 0.856 RESID 186 (S): CB 62.664 62.664 63.590 -0.926 RESID 187 (E): N 119.305 119.305 115.644 3.661 RESID 187 (E): CA 56.096 56.096 55.401 0.695 RESID 187 (E): CB 30.228 30.228 30.634 -0.406 N HA C CA CB H RESID 3 (Y): 3.274 ----- 3.428 1.206 1.512 ----- RESID 4 (E): -9.380 ----- 0.597 1.142 0.144 ----- RESID 5 (D): 6.283 ----- -1.266 -0.199 -8.766 ----- RESID 6 (G): 3.129 ----- -0.866 -0.276 ----- ----- RESID 7 (K): -0.174 ----- 0.266 2.571 -0.287 ----- RESID 8 (Q): 1.221 ----- -0.475 3.254 -3.237 ----- RESID 9 (Y): -4.340 ----- -2.395 0.329 0.868 ----- RESID 10 (T): -3.234 ----- -0.387 -1.137 2.107 ----- RESID 11 (T): -1.313 ----- 1.186 0.691 0.750 ----- RESID 12 (L): 3.239 ----- 0.283 1.408 -0.278 ----- RESID 13 (E): 5.054 ----- 1.424 1.884 -0.411 ----- RESID 14 (A): 2.071 ----- 4.594 5.217 -0.127 ----- RESID 15 (W): ----- ----- 3.995 2.503 -0.761 ----- RESID 16 (L): -3.047 ----- 2.037 4.328 0.251 0.709 RESID 17 (L): -11.283 ----- 1.443 1.779 -0.813 ----- RESID 18 (M): 0.422 ----- 4.798 5.029 ----- ----- RESID 19 (A): -1.686 ----- 2.630 4.838 -0.791 1.940 RESID 20 (F): ----- ----- 0.298 4.396 -0.912 ----- RESID 21 (T): -4.775 ----- -0.400 0.830 -0.807 ----- RESID 22 (A): 4.598 ----- 3.875 4.479 -2.241 ----- RESID 23 (L): -3.814 ----- 3.013 5.124 -3.447 -0.282 RESID 24 (A): -5.630 ----- 4.758 6.008 -5.176 ----- RESID 25 (L): -7.092 ----- 3.861 4.293 0.889 0.949 RESID 26 (E): -2.414 ----- 5.510 5.743 -5.202 ----- RESID 27 (L): -0.078 ----- 3.072 5.324 -2.943 1.082 RESID 28 (T): 3.392 ----- 2.377 5.839 -3.301 ----- RESID 29 (A): 8.135 ----- 4.155 4.496 -2.369 0.195 RESID 30 (L): -4.457 ----- 3.136 1.704 1.642 -0.526 RESID 31 (W): ----- ----- 1.754 1.993 -2.542 ----- RESID 32 (F): -2.377 ----- 1.045 1.730 -0.544 0.669 RESID 33 (Q): ----- ----- 0.348 -1.763 2.212 ----- RESID 34 (H): -1.501 ----- -1.291 0.343 3.358 1.814 RESID 35 (V): -0.708 ----- -0.299 -0.790 -0.268 ----- RESID 36 (M): -6.940 ----- -1.836 -1.605 -0.449 0.018 RESID 37 (L): -5.906 ----- -0.853 -0.500 -1.574 -0.724 RESID 38 (L): 0.390 ----- -0.869 1.125 0.934 ----- RESID 39 (K): 3.049 ----- -1.002 -1.381 -0.135 1.599 RESID 40 (P): -1.993 ----- -0.074 -2.266 0.332 ----- RESID 41 (H): 6.369 ----- ----- ----- ----- ----- RESID 42 (V): -1.599 ----- 1.394 0.892 -0.068 ----- RESID 43 (L): -5.555 ----- -0.556 -1.241 -0.718 ----- RESID 44 (C): -6.967 ----- 0.317 -1.933 3.132 0.061 RESID 45 (I): -1.335 ----- 0.924 -2.071 -4.546 ----- RESID 46 (Y): -0.003 ----- 1.096 -2.213 -3.334 0.284 RESID 47 (E): 2.144 ----- 1.251 -1.536 -1.589 1.893 RESID 48 (R): -0.436 ----- 3.832 1.938 0.120 1.703 RESID 49 (V): 2.863 ----- 1.420 5.777 -0.873 ----- RESID 50 (A): 0.900 ----- 3.795 5.700 0.026 ----- RESID 51 (L): ----- ----- 0.790 3.037 -1.769 ----- RESID 52 (F): 1.943 ----- 3.878 2.991 0.038 -0.074 RESID 53 (G): 4.815 ----- 1.164 3.387 ----- 0.910 RESID 54 (V): 1.062 ----- 0.494 4.399 -1.052 0.255 RESID 55 (L): -8.909 ----- 2.416 4.335 -0.808 0.479 RESID 56 (G): -3.283 ----- 0.431 2.702 ----- ----- RESID 57 (A): -0.924 ----- 2.852 4.380 -4.043 ----- RESID 58 (A): -7.077 ----- 3.056 3.010 -4.731 0.228 RESID 59 (L): -7.479 ----- 2.602 5.276 -5.079 ----- RESID 60 (I): -4.940 ----- 5.022 5.470 -3.922 ----- RESID 61 (G): 1.083 ----- -0.129 2.812 -1.289 1.925 RESID 62 (A): -3.391 ----- -2.046 0.205 -0.376 -0.177 RESID 63 (I): -3.710 ----- ----- 5.478 0.292 ----- RESID 64 (A): 6.567 ----- ----- 0.318 2.097 ----- RESID 65 (P): -7.107 ----- ----- 2.151 ----- ----- RESID 66 (K): -4.752 ----- 0.089 -1.810 ----- ----- RESID 67 (T): 5.494 ----- -0.875 -4.363 1.700 ----- RESID 68 (P): -6.702 ----- -2.897 -2.776 1.686 ----- RESID 69 (L): 2.246 ----- 1.481 0.429 ----- 0.494 RESID 70 (R): -8.632 ----- -0.512 -0.633 -0.960 0.417 RESID 71 (Y): 1.181 ----- ----- -4.322 ----- -0.375 RESID 72 (V): -0.220 ----- -0.178 0.727 0.003 ----- RESID 73 (A): -5.029 ----- -0.213 -1.444 0.488 1.025 RESID 74 (M): -5.347 ----- -1.580 2.361 1.829 0.066 RESID 75 (V): -2.090 ----- -0.630 1.793 0.228 -0.555 RESID 76 (I): -0.683 ----- 1.124 1.697 0.108 ----- RESID 77 (W): 5.099 ----- -1.316 -1.542 1.663 0.977 RESID 78 (L): -1.318 ----- -0.340 -0.998 2.705 0.710 RESID 79 (Y): -2.507 ----- -1.133 1.491 -0.464 ----- RESID 80 (S): 1.355 ----- -1.018 2.029 0.851 ----- RESID 81 (A): -0.933 ----- -0.936 0.586 -0.733 ----- RESID 82 (F): 1.444 ----- -0.386 3.956 -0.492 ----- RESID 83 (R): -1.139 ----- 1.864 3.266 ----- ----- RESID 84 (G): -7.474 ----- 2.391 1.698 2.391 ----- RESID 85 (V): 2.706 ----- -1.106 1.763 -0.673 ----- RESID 86 (Q): -2.773 ----- 1.705 0.194 0.293 ----- RESID 87 (L): 2.217 ----- -0.231 0.380 -0.158 0.924 RESID 88 (T): -0.584 ----- 4.157 1.718 0.743 1.240 RESID 89 (Y): 3.150 ----- -0.678 1.958 0.737 1.530 RESID 90 (E): 1.357 ----- 2.896 1.297 0.092 0.450 RESID 91 (H): ----- ----- 1.111 -1.898 4.837 ----- RESID 92 (T): 5.695 ----- -0.469 2.905 0.352 1.388 RESID 93 (M): -3.261 ----- -1.608 5.120 1.233 ----- RESID 94 (L): -1.862 ----- 1.751 0.350 -0.037 -0.578 RESID 95 (Q): 0.805 ----- 1.254 0.053 ----- ----- RESID 96 (L): -2.872 ----- -0.328 0.066 0.513 ----- RESID 97 (Y): -3.083 ----- ----- -2.692 ----- 0.280 RESID 98 (P): -1.851 ----- 0.261 -0.836 1.470 ----- RESID 99 (S): -3.950 ----- 2.445 0.180 -0.465 ----- RESID 100 (P): -4.674 ----- 0.161 0.580 -0.902 ----- RESID 101 (F): -6.280 ----- -0.608 0.875 -0.911 ----- RESID 102 (A): -5.592 ----- 0.570 0.712 0.511 -0.794 RESID 103 (T): -7.139 ----- 2.580 -0.638 -3.099 1.050 RESID 104 (C): 3.651 ----- -1.464 7.168 13.810 1.789 RESID 105 (D): -0.810 ----- 1.333 0.009 0.543 -0.821 RESID 106 (S): 3.430 ----- 0.465 0.363 -0.767 ----- RESID 107 (D): -2.779 ----- 0.668 0.497 1.535 ----- RESID 108 (V): -8.047 ----- -3.133 -4.429 0.481 ----- RESID 109 (R): -7.668 ----- 0.117 -0.540 0.073 ----- RESID 110 (F): -2.713 ----- 0.662 -2.442 0.098 ----- RESID 111 (P): 4.134 ----- 1.800 -0.174 0.357 ----- RESID 112 (E): -0.826 ----- -1.918 -0.006 -0.684 ----- RESID 113 (W): -9.804 ----- 4.134 -7.869 0.214 1.753 RESID 114 (L): 2.405 ----- 0.509 0.571 -0.528 ----- RESID 115 (P): 0.450 ----- -0.359 -1.929 -0.876 ----- RESID 116 (L): -0.092 ----- 2.212 3.989 ----- ----- RESID 117 (D): 0.378 ----- 2.964 1.808 -2.537 ----- RESID 118 (K): -4.685 ----- 1.517 0.622 0.170 -0.973 RESID 119 (W): 0.402 ----- 0.457 1.196 ----- ----- RESID 120 (V): -7.894 ----- 0.875 -6.265 0.854 0.084 RESID 121 (P): 1.345 ----- -0.468 -0.018 0.020 ----- RESID 122 (Q): -4.445 ----- -2.654 -0.535 -0.306 2.279 RESID 123 (V): -5.148 ----- -2.863 -4.067 4.362 -0.281 RESID 124 (F): -7.645 ----- -4.721 -0.230 1.119 ----- RESID 125 (V): -1.183 ----- 0.026 -1.936 2.644 0.246 RESID 126 (A): 10.370 ----- -0.916 0.883 -1.784 1.381 RESID 127 (N): -2.762 ----- -0.273 0.789 -0.789 ----- RESID 128 (S): -0.886 ----- 4.357 0.611 1.925 ----- RESID 129 (F): 2.688 ----- 1.226 1.620 0.284 ----- RESID 130 (V): 2.464 ----- -1.580 1.528 -0.326 ----- RESID 131 (V): 0.937 ----- 0.491 1.101 0.105 ----- RESID 132 (K): 1.270 ----- 1.308 0.653 0.327 ----- RESID 133 (S): -0.220 ----- -0.314 -0.116 -0.945 ----- RESID 134 (L): 2.049 ----- 2.542 0.154 3.114 ----- RESID 135 (V): 5.127 ----- -0.728 2.389 0.285 ----- RESID 136 (A): 0.419 ----- 2.932 0.331 -0.457 ----- RESID 137 (Q): 2.330 ----- ----- -3.377 ----- ----- RESID 138 (Q): -1.384 ----- 1.187 0.058 1.434 ----- RESID 139 (E): -0.169 ----- ----- 0.419 ----- ----- RESID 140 (K): ----- ----- -0.788 0.157 -2.081 ----- RESID 141 (A): -1.172 ----- 1.079 -0.610 -0.227 ----- RESID 142 (M): -0.954 ----- 0.056 -0.991 0.138 ----- RESID 143 (P): -4.142 ----- -1.145 -2.516 -0.449 ----- RESID 144 (Q): 2.302 ----- 0.994 -0.705 -0.917 ----- RESID 145 (W): 2.060 ----- 4.407 4.625 0.159 1.228 RESID 146 (L): -2.562 ----- 1.683 2.282 0.744 1.623 RESID 147 (L): -2.333 ----- 0.547 1.738 -0.726 0.150 RESID 148 (G): -0.356 ----- 0.531 2.158 2.566 ----- RESID 149 (I): 1.004 ----- 4.241 5.216 ----- ----- RESID 150 (F): 3.229 ----- 5.539 9.549 -2.482 ----- RESID 151 (I): ----- ----- 2.998 5.920 -0.607 ----- RESID 152 (A): -5.329 ----- 4.559 4.749 -4.403 ----- RESID 153 (Y): -9.156 ----- 5.970 7.413 -0.243 -0.879 RESID 154 (L): -5.158 ----- 1.203 4.088 -2.110 ----- RESID 155 (I): -1.364 ----- 1.199 6.735 -2.037 ----- RESID 156 (V): -6.017 ----- -1.768 4.742 0.954 ----- RESID 157 (A): -3.637 ----- 1.999 1.519 ----- ----- RESID 158 (V): -4.970 ----- 1.731 4.749 -0.730 ----- RESID 159 (L): -0.619 ----- 1.867 4.762 -1.445 ----- RESID 160 (V): -1.337 ----- 1.118 6.228 -2.725 ----- RESID 161 (V): -0.229 ----- 0.643 5.992 0.250 ----- RESID 162 (I): ----- ----- 1.656 4.476 1.382 ----- RESID 163 (P): ----- ----- 0.463 -0.810 0.631 ----- RESID 164 (Q): -1.179 ----- -0.554 1.761 0.600 ----- RESID 165 (G): -0.803 ----- -0.964 -0.807 ----- ----- RESID 166 (M): 0.959 ----- -1.780 -2.328 0.905 ----- RESID 167 (D): 0.336 ----- ----- 0.906 -3.672 ----- RESID 168 (T): ----- ----- ----- -0.233 -0.365 ----- RESID 169 (S): ----- ----- 0.506 2.365 -0.343 ----- RESID 170 (N): ----- ----- ----- -0.180 ----- ----- RESID 171 (M): ----- ----- 0.624 ----- 1.470 ----- RESID 173 (V): ----- ----- ----- 0.971 1.055 ----- RESID 174 (F): -0.296 ----- -0.583 0.073 ----- ----- RESID 175 (V): 0.101 ----- 0.026 0.440 0.788 ----- RESID 176 (Q): -3.471 ----- 0.235 -0.661 0.154 ----- RESID 177 (Q): -0.409 ----- 1.718 0.628 -0.451 ----- RESID 178 (Y): 5.555 ----- 0.427 0.592 0.047 ----- RESID 179 (A): 2.117 ----- 1.150 1.219 -0.372 ----- RESID 180 (D): -0.513 ----- 1.435 0.302 0.349 ----- RESID 181 (T): 3.084 ----- 0.055 0.473 -0.126 ----- RESID 182 (V): 0.331 ----- -0.301 0.660 -0.642 ----- RESID 183 (K): 0.446 ----- ----- -3.862 ----- ----- RESID 184 (Y): -0.009 ----- -0.061 -0.981 ----- ----- RESID 185 (L): 0.457 ----- 0.699 -0.669 0.289 ----- RESID 186 (S): 0.799 ----- -0.044 0.856 -0.926 ----- RESID 187 (E): 3.661 ----- ----- 0.695 -0.406 ----- DATA CS_STAT_INFO N RMS: 4.155 ppm Count: 260 Average Difference: 0.780 +/- 4.089 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.895 ppm Count: 265 Average Difference: -0.585 +/- 1.806 ppm DATA CS_STAT_INFO CA RMS: 2.615 ppm Count: 291 Average Difference: -0.905 +/- 2.458 ppm DATA CS_STAT_INFO CB RMS: 2.105 ppm Count: 244 Average Difference: -0.022 +/- 2.109 ppm DATA CS_STAT_INFO HN RMS: 1.042 ppm Count: 53 Average Difference: -0.580 +/- 0.873 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.533 121.533 119.566 1.967 RESID 2 (Q): C 179.954 179.954 174.213 5.741 RESID 2 (Q): CA 59.812 59.812 55.861 3.951 RESID 2 (Q): CB 30.353 30.353 28.719 1.634 RESID 3 (Y): N 121.931 121.931 122.325 -0.394 RESID 3 (Y): C 177.449 177.449 173.975 3.474 RESID 3 (Y): CA 58.391 58.391 58.524 -0.133 RESID 3 (Y): CB 40.712 40.712 39.574 1.138 RESID 4 (E): N 116.645 116.645 124.830 -8.185 RESID 4 (E): C 174.487 174.487 174.429 0.058 RESID 4 (E): CA 55.358 55.358 55.016 0.342 RESID 4 (E): CB 33.976 33.976 33.717 0.259 RESID 5 (D): N 125.902 125.902 120.196 5.706 RESID 5 (D): C 175.591 175.591 177.718 -2.127 RESID 5 (D): CA 55.165 55.165 55.784 -0.619 RESID 5 (D): CB 32.429 32.429 40.983 -8.553 RESID 6 (G): N 116.973 116.973 113.392 3.581 RESID 6 (G): C 173.425 173.425 174.465 -1.040 RESID 6 (G): CA 45.008 45.008 45.423 -0.415 RESID 7 (K): N 122.354 122.354 119.167 3.187 RESID 7 (K): C 175.588 175.588 174.501 1.087 RESID 7 (K): CA 57.110 57.110 55.837 1.273 RESID 7 (K): CB 32.253 32.253 33.607 -1.354 RESID 8 (Q): N 115.549 115.549 114.286 1.263 RESID 8 (Q): C 174.189 174.189 174.300 -0.111 RESID 8 (Q): CA 59.511 59.511 56.985 2.526 RESID 8 (Q): CB 27.197 27.197 32.238 -5.041 RESID 9 (Y): N 111.793 111.793 113.949 -2.156 RESID 9 (Y): C 172.240 172.240 173.842 -1.602 RESID 9 (Y): CA 55.156 55.156 54.961 0.195 RESID 9 (Y): CB 41.288 41.288 40.706 0.582 RESID 10 (T): N 111.789 111.789 113.535 -1.746 RESID 10 (T): C 174.550 174.550 174.307 0.243 RESID 10 (T): CA 60.350 60.350 59.982 0.368 RESID 10 (T): CB 71.600 71.600 71.335 0.265 RESID 11 (T): N 121.004 121.004 117.128 3.876 RESID 11 (T): C 175.409 175.409 173.797 1.612 RESID 11 (T): CA 62.856 62.856 61.799 1.057 RESID 11 (T): CB 69.720 69.720 69.007 0.713 RESID 12 (L): N 129.283 129.283 123.457 5.826 RESID 12 (L): C 177.517 177.517 177.509 0.008 RESID 12 (L): CA 55.898 55.898 54.514 1.384 RESID 12 (L): CB 41.632 41.632 43.174 -1.542 RESID 13 (E): N 123.334 123.334 122.404 0.930 RESID 13 (E): C 176.812 176.812 176.326 0.486 RESID 13 (E): CA 58.583 58.583 58.374 0.209 RESID 13 (E): CB 29.911 29.911 29.963 -0.052 RESID 14 (A): N 123.181 123.181 121.393 1.788 RESID 14 (A): C 179.173 179.173 175.011 4.162 RESID 14 (A): CA 55.061 55.061 49.671 5.390 RESID 14 (A): CB 32.877 32.877 33.696 -0.819 RESID 15 (W): C 179.425 179.425 174.702 4.723 RESID 15 (W): CA 58.960 58.960 56.528 2.432 RESID 15 (W): CB 29.529 29.529 30.366 -0.837 RESID 16 (L): N 118.671 118.671 120.817 -2.146 RESID 16 (L): C 178.461 178.461 176.012 2.449 RESID 16 (L): CA 58.246 58.246 53.004 5.242 RESID 16 (L): CB 41.369 41.369 44.120 -2.751 RESID 16 (L): H 9.180 9.180 8.269 0.911 RESID 17 (L): N 118.515 118.515 127.477 -8.962 RESID 17 (L): C 178.787 178.787 176.717 2.070 RESID 17 (L): CA 57.832 57.832 55.099 2.733 RESID 17 (L): CB 41.395 41.395 42.259 -0.864 RESID 18 (M): N 120.633 120.633 119.974 0.659 RESID 18 (M): C 180.469 180.469 175.015 5.454 RESID 18 (M): CA 60.277 60.277 54.831 5.446 RESID 19 (A): N 123.958 123.958 121.672 2.286 RESID 19 (A): C 178.210 178.210 174.790 3.420 RESID 19 (A): CA 55.468 55.468 51.626 3.842 RESID 19 (A): CB 17.865 17.865 18.443 -0.578 RESID 19 (A): H 9.398 9.398 8.214 1.184 RESID 20 (F): C 176.674 176.674 175.746 0.928 RESID 20 (F): CA 62.546 62.546 57.775 4.771 RESID 20 (F): CB 38.697 38.697 39.688 -0.991 RESID 21 (T): N 109.220 109.220 116.167 -6.947 RESID 21 (T): C 174.203 174.203 174.365 -0.162 RESID 21 (T): CA 66.052 66.052 64.323 1.729 RESID 21 (T): CB 68.956 68.956 69.239 -0.283 RESID 22 (A): N 123.662 123.662 119.665 3.997 RESID 22 (A): C 179.488 179.488 174.423 5.065 RESID 22 (A): CA 54.847 54.847 50.711 4.136 RESID 22 (A): CB 17.801 17.801 21.012 -3.211 RESID 23 (L): N 118.917 118.917 129.870 -10.953 RESID 23 (L): C 178.028 178.028 174.273 3.755 RESID 23 (L): CA 57.713 57.713 52.221 5.492 RESID 23 (L): CB 41.506 41.506 44.944 -3.438 RESID 23 (L): H 8.581 8.581 8.315 0.266 RESID 24 (A): N 119.931 119.931 128.121 -8.190 RESID 24 (A): C 180.617 180.617 175.329 5.288 RESID 24 (A): CA 55.350 55.350 49.395 5.955 RESID 24 (A): CB 17.583 17.583 22.605 -5.022 RESID 25 (L): N 119.691 119.691 124.382 -4.691 RESID 25 (L): C 178.752 178.752 175.101 3.651 RESID 25 (L): CA 58.078 58.078 52.999 5.079 RESID 25 (L): CB 43.597 43.597 44.940 -1.343 RESID 25 (L): H 9.179 9.179 8.264 0.915 RESID 26 (E): N 119.651 119.651 119.203 0.448 RESID 26 (E): C 179.334 179.334 173.903 5.431 RESID 26 (E): CA 59.584 59.584 54.620 4.964 RESID 26 (E): CB 27.202 27.202 32.014 -4.811 RESID 27 (L): N 119.661 119.661 120.593 -0.932 RESID 27 (L): C 177.377 177.377 173.795 3.582 RESID 27 (L): CA 57.887 57.887 53.744 4.143 RESID 27 (L): CB 41.591 41.591 44.484 -2.893 RESID 27 (L): H 9.410 9.410 8.634 0.776 RESID 28 (T): N 118.484 118.484 119.511 -1.027 RESID 28 (T): C 175.898 175.898 173.199 2.699 RESID 28 (T): CA 67.459 67.459 60.910 6.549 RESID 28 (T): CB 67.948 67.948 65.592 2.356 RESID 29 (A): N 122.643 122.643 121.169 1.474 RESID 29 (A): C 179.717 179.717 177.657 2.060 RESID 29 (A): CA 55.919 55.919 51.502 4.417 RESID 29 (A): CB 16.837 16.837 20.789 -3.952 RESID 29 (A): H 8.302 8.302 8.324 -0.022 RESID 30 (L): N 117.408 117.408 122.363 -4.955 RESID 30 (L): C 178.143 178.143 175.492 2.651 RESID 30 (L): CA 57.384 57.384 56.658 0.726 RESID 30 (L): CB 41.679 41.679 40.333 1.346 RESID 30 (L): H 8.412 8.412 8.584 -0.172 RESID 31 (W): C 179.053 179.053 177.108 1.945 RESID 31 (W): CA 59.005 59.005 58.461 0.544 RESID 31 (W): CB 28.142 28.142 29.444 -1.302 RESID 32 (F): N 119.195 119.195 125.041 -5.846 RESID 32 (F): C 177.770 177.770 176.858 0.912 RESID 32 (F): CA 61.557 61.557 60.135 1.422 RESID 32 (F): CB 38.384 38.384 38.748 -0.364 RESID 32 (F): H 9.374 9.374 8.158 1.216 RESID 33 (Q): C 177.477 177.477 177.081 0.396 RESID 33 (Q): CA 56.613 56.613 58.380 -1.767 RESID 33 (Q): CB 29.433 29.433 27.549 1.884 RESID 34 (H): N 115.948 115.948 118.590 -2.642 RESID 34 (H): C 175.548 175.548 176.696 -1.148 RESID 34 (H): CA 58.733 58.733 58.369 0.364 RESID 34 (H): CB 32.084 32.084 29.073 3.011 RESID 34 (H): H 9.621 9.621 7.658 1.963 RESID 35 (V): N 116.902 116.902 116.904 -0.002 RESID 35 (V): C 177.853 177.853 178.353 -0.500 RESID 35 (V): CA 64.075 64.075 64.760 -0.685 RESID 35 (V): CB 30.626 30.626 30.771 -0.145 RESID 36 (M): N 114.145 114.145 120.855 -6.710 RESID 36 (M): C 175.905 175.905 177.868 -1.963 RESID 36 (M): CA 60.013 60.013 61.266 -1.253 RESID 36 (M): CB 38.594 38.594 38.705 -0.110 RESID 36 (M): H 7.605 7.605 7.471 0.134 RESID 37 (L): N 111.740 111.740 119.290 -7.550 RESID 37 (L): C 177.937 177.937 178.300 -0.363 RESID 37 (L): CA 58.356 58.356 58.994 -0.638 RESID 37 (L): CB 28.114 28.114 29.463 -1.349 RESID 37 (L): H 7.121 7.121 8.620 -1.499 RESID 38 (L): N 119.304 119.304 117.749 1.555 RESID 38 (L): C 176.457 176.457 178.240 -1.783 RESID 38 (L): CA 59.519 59.519 57.575 1.944 RESID 38 (L): CB 30.795 30.795 29.318 1.477 RESID 39 (K): N 121.418 121.418 119.070 2.348 RESID 39 (K): C 176.790 176.790 177.791 -1.001 RESID 39 (K): CA 57.471 57.471 60.235 -2.764 RESID 39 (K): CB 32.650 32.650 32.080 0.570 RESID 39 (K): H 9.359 9.359 7.858 1.501 RESID 40 (P): N 114.948 114.948 116.828 -1.880 RESID 40 (P): C 176.162 176.162 176.299 -0.137 RESID 40 (P): CA 60.451 60.451 62.799 -2.348 RESID 40 (P): CB 42.058 42.058 41.859 0.199 RESID 41 (H): N 120.229 120.229 113.351 6.878 RESID 42 (V): N 118.166 118.166 119.082 -0.916 RESID 42 (V): C 179.261 179.261 177.773 1.488 RESID 42 (V): CA 67.223 67.223 65.378 1.845 RESID 42 (V): CB 30.941 30.941 29.940 1.001 RESID 43 (L): N 115.946 115.946 120.348 -4.402 RESID 43 (L): C 178.293 178.293 178.475 -0.182 RESID 43 (L): CA 57.129 57.129 58.088 -0.959 RESID 43 (L): CB 41.030 41.030 41.746 -0.716 RESID 44 (C): N 115.006 115.006 118.733 -3.727 RESID 44 (C): C 177.484 177.484 177.030 0.454 RESID 44 (C): CA 59.760 59.760 61.679 -1.919 RESID 44 (C): CB 30.651 30.651 27.247 3.404 RESID 44 (C): H 7.683 7.683 8.367 -0.684 RESID 45 (I): N 119.384 119.384 119.905 -0.521 RESID 45 (I): C 179.575 179.575 178.733 0.842 RESID 45 (I): CA 62.068 62.068 63.802 -1.734 RESID 45 (I): CB 33.583 33.583 38.998 -5.415 RESID 46 (Y): N 120.126 120.126 123.301 -3.175 RESID 46 (Y): C 178.397 178.397 177.156 1.241 RESID 46 (Y): CA 59.129 59.129 61.448 -2.319 RESID 46 (Y): CB 35.347 35.347 38.761 -3.414 RESID 46 (Y): H 8.958 8.958 8.693 0.265 RESID 47 (E): N 121.779 121.779 118.139 3.640 RESID 47 (E): C 179.907 179.907 178.145 1.762 RESID 47 (E): CA 57.985 57.985 59.402 -1.417 RESID 47 (E): CB 27.290 27.290 29.461 -2.171 RESID 47 (E): H 9.681 9.681 7.772 1.909 RESID 48 (R): N 119.188 119.188 115.897 3.291 RESID 48 (R): C 181.638 181.638 177.065 4.573 RESID 48 (R): CA 60.299 60.299 57.630 2.669 RESID 48 (R): CB 30.167 30.167 30.421 -0.254 RESID 48 (R): H 9.213 9.213 7.917 1.296 RESID 49 (V): N 121.326 121.326 118.004 3.322 RESID 49 (V): C 177.326 177.326 173.879 3.447 RESID 49 (V): CA 66.624 66.624 61.314 5.310 RESID 49 (V): CB 31.280 31.280 32.374 -1.094 RESID 50 (A): N 122.955 122.955 125.474 -2.519 RESID 50 (A): C 179.594 179.594 175.169 4.425 RESID 50 (A): CA 55.902 55.902 50.429 5.473 RESID 50 (A): CB 16.623 16.623 21.497 -4.874 RESID 51 (L): C 177.990 177.990 177.066 0.924 RESID 51 (L): CA 57.285 57.285 56.250 1.035 RESID 51 (L): CB 41.369 41.369 42.466 -1.097 RESID 52 (F): N 122.707 122.707 120.632 2.075 RESID 52 (F): C 179.142 179.142 175.175 3.967 RESID 52 (F): CA 62.518 62.518 58.471 4.046 RESID 52 (F): CB 38.538 38.538 38.686 -0.148 RESID 52 (F): H 8.863 8.863 8.900 -0.037 RESID 53 (G): N 110.801 110.801 108.119 2.682 RESID 53 (G): C 175.378 175.378 174.284 1.094 RESID 53 (G): CA 48.024 48.024 46.090 1.934 RESID 53 (G): H 9.027 9.027 8.078 0.949 RESID 54 (V): N 121.926 121.926 123.012 -1.086 RESID 54 (V): C 177.035 177.035 175.909 1.126 RESID 54 (V): CA 67.448 67.448 60.046 7.402 RESID 54 (V): CB 31.246 31.246 34.720 -3.474 RESID 54 (V): H 7.948 7.948 8.090 -0.142 RESID 55 (L): N 119.894 119.894 124.138 -4.244 RESID 55 (L): C 178.175 178.175 175.495 2.680 RESID 55 (L): CA 58.490 58.490 54.588 3.902 RESID 55 (L): CB 42.145 42.145 42.835 -0.690 RESID 55 (L): H 8.646 8.646 8.339 0.307 RESID 56 (G): N 106.262 106.262 111.695 -5.433 RESID 56 (G): C 174.618 174.618 173.046 1.572 RESID 56 (G): CA 47.533 47.533 45.218 2.315 RESID 57 (A): N 123.002 123.002 126.769 -3.767 RESID 57 (A): C 178.688 178.688 175.558 3.130 RESID 57 (A): CA 55.548 55.548 50.876 4.672 RESID 57 (A): CB 18.065 18.065 20.962 -2.897 RESID 58 (A): N 118.866 118.866 127.023 -8.157 RESID 58 (A): C 179.348 179.348 175.821 3.527 RESID 58 (A): CA 54.763 54.763 50.720 4.043 RESID 58 (A): CB 17.898 17.898 21.243 -3.345 RESID 58 (A): H 8.674 8.674 8.799 -0.125 RESID 59 (L): N 115.384 115.384 122.278 -6.894 RESID 59 (L): C 177.654 177.654 175.646 2.008 RESID 59 (L): CA 57.387 57.387 51.071 6.316 RESID 59 (L): CB 41.209 41.209 45.172 -3.963 RESID 60 (I): N 116.140 116.140 124.119 -7.979 RESID 60 (I): C 180.024 180.024 175.770 4.254 RESID 60 (I): CA 64.263 64.263 59.877 4.386 RESID 60 (I): CB 37.240 37.240 39.809 -2.570 RESID 61 (G): N 110.127 110.127 113.989 -3.862 RESID 61 (G): C 173.716 173.716 173.915 -0.199 RESID 61 (G): CA 45.617 45.617 43.773 1.845 RESID 61 (G): CB 34.334 34.334 33.979 0.355 RESID 61 (G): H 9.046 9.046 8.933 0.113 RESID 62 (A): N 118.949 118.949 119.509 -0.560 RESID 62 (A): C 176.192 176.192 177.144 -0.952 RESID 62 (A): CA 53.268 53.268 51.551 1.717 RESID 62 (A): CB 19.138 19.138 19.475 -0.337 RESID 62 (A): H 8.066 8.066 8.249 -0.183 RESID 63 (I): N 116.800 116.800 117.288 -0.488 RESID 63 (I): CA 66.739 66.739 58.864 7.875 RESID 63 (I): CB 37.947 37.947 37.520 0.427 RESID 64 (A): N 123.957 123.957 124.802 -0.845 RESID 64 (A): CA 52.934 52.934 50.792 2.142 RESID 64 (A): CB 19.428 19.428 19.164 0.264 RESID 65 (P): N 128.226 128.226 139.693 -11.467 RESID 65 (P): CA 65.350 65.350 62.571 2.779 RESID 66 (K): N 116.618 116.618 121.219 -4.601 RESID 66 (K): C 177.500 177.500 176.920 0.580 RESID 66 (K): CA 56.547 56.547 57.882 -1.335 RESID 67 (T): N 128.179 128.179 124.690 3.489 RESID 67 (T): C 177.906 177.906 178.544 -0.638 RESID 67 (T): CA 60.452 60.452 64.641 -4.189 RESID 67 (T): CB 69.948 69.948 68.337 1.611 RESID 68 (P): N 129.713 129.713 136.174 -6.461 RESID 68 (P): C 177.070 177.070 179.971 -2.901 RESID 68 (P): CA 63.315 63.315 66.202 -2.887 RESID 68 (P): CB 32.458 32.458 30.350 2.108 RESID 69 (L): N 121.517 121.517 119.345 2.172 RESID 69 (L): C 179.448 179.448 178.252 1.196 RESID 69 (L): CA 57.389 57.389 56.975 0.414 RESID 69 (L): H 8.882 8.882 7.902 0.980 RESID 70 (R): N 114.028 114.028 122.271 -8.243 RESID 70 (R): C 177.925 177.925 178.741 -0.816 RESID 70 (R): CA 58.429 58.429 60.052 -1.623 RESID 70 (R): CB 29.391 29.391 30.076 -0.685 RESID 70 (R): H 8.202 8.202 7.881 0.321 RESID 71 (Y): N 121.740 121.740 120.530 1.210 RESID 71 (Y): CA 57.374 57.374 61.550 -4.176 RESID 71 (Y): H 8.136 8.136 8.302 -0.166 RESID 72 (V): N 118.416 118.416 119.010 -0.594 RESID 72 (V): C 177.702 177.702 178.577 -0.875 RESID 72 (V): CA 66.098 66.098 65.615 0.483 RESID 72 (V): CB 31.343 31.343 31.912 -0.569 RESID 73 (A): N 120.283 120.283 125.322 -5.039 RESID 73 (A): C 179.763 179.763 179.870 -0.107 RESID 73 (A): CA 55.785 55.785 57.499 -1.714 RESID 73 (A): CB 19.265 19.265 18.908 0.357 RESID 73 (A): H 9.015 9.015 8.827 0.188 RESID 74 (M): N 115.547 115.547 120.684 -5.137 RESID 74 (M): C 177.223 177.223 178.465 -1.242 RESID 74 (M): CA 61.023 61.023 58.430 2.593 RESID 74 (M): CB 33.777 33.777 31.608 2.169 RESID 74 (M): H 8.163 8.163 8.219 -0.056 RESID 75 (V): N 118.690 118.690 120.782 -2.092 RESID 75 (V): C 177.166 177.166 177.709 -0.543 RESID 75 (V): CA 67.581 67.581 65.682 1.899 RESID 75 (V): CB 31.408 31.408 31.131 0.277 RESID 75 (V): H 7.554 7.554 8.101 -0.547 RESID 76 (I): N 118.959 118.959 119.963 -1.004 RESID 76 (I): C 178.680 178.680 177.672 1.008 RESID 76 (I): CA 65.839 65.839 64.506 1.333 RESID 76 (I): CB 38.414 38.414 38.623 -0.209 RESID 77 (W): N 125.440 125.440 120.767 4.673 RESID 77 (W): C 177.153 177.153 178.292 -1.139 RESID 77 (W): CA 58.779 58.779 60.215 -1.436 RESID 77 (W): CB 30.494 30.494 28.791 1.704 RESID 77 (W): H 9.515 9.515 8.678 0.837 RESID 78 (L): N 118.968 118.968 121.842 -2.874 RESID 78 (L): C 178.381 178.381 178.697 -0.316 RESID 78 (L): CA 58.041 58.041 59.107 -1.066 RESID 78 (L): CB 43.807 43.807 41.398 2.409 RESID 78 (L): H 9.367 9.367 8.527 0.840 RESID 79 (Y): N 118.181 118.181 119.640 -1.459 RESID 79 (Y): C 176.777 176.777 177.575 -0.798 RESID 79 (Y): CA 62.849 62.849 61.373 1.476 RESID 79 (Y): CB 17.827 17.827 18.220 -0.393 RESID 80 (S): N 114.286 114.286 113.508 0.778 RESID 80 (S): C 175.943 175.943 176.858 -0.915 RESID 80 (S): CA 63.515 63.515 62.090 1.425 RESID 80 (S): CB 63.941 63.941 63.031 0.910 RESID 81 (A): N 121.070 121.070 121.226 -0.156 RESID 81 (A): C 178.208 178.208 179.329 -1.121 RESID 81 (A): CA 55.224 55.224 54.525 0.699 RESID 81 (A): CB 17.897 17.897 18.569 -0.672 RESID 82 (F): N 117.560 117.560 115.915 1.645 RESID 82 (F): C 176.975 176.975 177.347 -0.372 RESID 82 (F): CA 62.132 62.132 59.290 2.842 RESID 82 (F): CB 38.497 38.497 39.260 -0.762 RESID 83 (R): N 117.110 117.110 117.439 -0.329 RESID 83 (R): C 178.637 178.637 176.833 1.804 RESID 83 (R): CA 60.291 60.291 56.875 3.416 RESID 84 (G): N 105.915 105.915 113.833 -7.918 RESID 84 (G): C 177.091 177.091 174.699 2.392 RESID 84 (G): CA 46.128 46.128 45.039 1.089 RESID 84 (G): CB 31.652 31.652 29.321 2.331 RESID 85 (V): N 124.985 124.985 122.747 2.238 RESID 85 (V): C 176.387 176.387 177.600 -1.213 RESID 85 (V): CA 66.960 66.960 64.968 1.992 RESID 85 (V): CB 31.066 31.066 31.731 -0.665 RESID 86 (Q): N 116.522 116.522 119.172 -2.650 RESID 86 (Q): C 179.586 179.586 177.032 2.554 RESID 86 (Q): CA 59.505 59.505 58.684 0.821 RESID 86 (Q): CB 28.762 28.762 28.623 0.139 RESID 87 (L): N 121.211 121.211 117.914 3.297 RESID 87 (L): C 178.396 178.396 177.861 0.535 RESID 87 (L): CA 57.847 57.847 56.814 1.033 RESID 87 (L): CB 41.924 41.924 42.273 -0.349 RESID 87 (L): H 8.955 8.955 8.114 0.841 RESID 88 (T): N 108.251 108.251 108.861 -0.610 RESID 88 (T): C 180.013 180.013 176.014 3.999 RESID 88 (T): CA 65.112 65.112 63.554 1.558 RESID 88 (T): CB 68.805 68.805 69.382 -0.577 RESID 88 (T): H 8.764 8.764 7.559 1.205 RESID 89 (Y): N 127.947 127.947 122.169 5.778 RESID 89 (Y): C 177.244 177.244 177.512 -0.268 RESID 89 (Y): CA 69.353 69.353 67.062 2.291 RESID 89 (Y): CB 69.631 69.631 68.792 0.839 RESID 89 (Y): H 9.868 9.868 7.929 1.939 RESID 90 (E): N 121.163 121.163 121.269 -0.106 RESID 90 (E): C 178.671 178.671 175.946 2.725 RESID 90 (E): CA 69.346 69.346 68.370 0.976 RESID 90 (E): CB 28.903 28.903 29.402 -0.499 RESID 90 (E): H 8.515 8.515 8.574 -0.059 RESID 91 (H): C 177.605 177.605 176.735 0.870 RESID 91 (H): CA 57.085 57.085 59.020 -1.935 RESID 91 (H): CB 34.128 34.128 29.410 4.718 RESID 92 (T): N 115.463 115.463 111.454 4.009 RESID 92 (T): C 176.189 176.189 176.734 -0.545 RESID 92 (T): CA 67.058 67.058 65.119 1.939 RESID 92 (T): CB 68.564 68.564 68.143 0.421 RESID 92 (T): H 9.550 9.550 7.697 1.853 RESID 93 (M): N 117.153 117.153 118.873 -1.720 RESID 93 (M): C 176.972 176.972 178.341 -1.369 RESID 93 (M): CA 62.369 62.369 58.705 3.664 RESID 93 (M): CB 33.515 33.515 32.127 1.388 RESID 94 (L): N 117.981 117.981 119.329 -1.348 RESID 94 (L): C 180.455 180.455 178.489 1.966 RESID 94 (L): CA 57.489 57.489 57.048 0.441 RESID 94 (L): CB 41.432 41.432 41.754 -0.322 RESID 94 (L): H 8.497 8.497 8.712 -0.215 RESID 95 (Q): N 108.267 108.267 108.304 -0.037 RESID 95 (Q): C 178.331 178.331 176.956 1.375 RESID 95 (Q): CA 57.604 57.604 57.449 0.155 RESID 96 (L): N 118.174 118.174 120.455 -2.281 RESID 96 (L): C 177.842 177.842 178.570 -0.728 RESID 96 (L): CA 57.747 57.747 58.458 -0.711 RESID 96 (L): CB 41.721 41.721 41.237 0.484 RESID 97 (Y): N 117.359 117.359 118.584 -1.225 RESID 97 (Y): CA 57.581 57.581 60.027 -2.446 RESID 97 (Y): H 8.485 8.485 7.499 0.986 RESID 98 (P): N 130.765 130.765 134.046 -3.281 RESID 98 (P): C 177.255 177.255 178.225 -0.970 RESID 98 (P): CA 63.847 63.847 65.113 -1.266 RESID 98 (P): CB 34.331 34.331 33.410 0.922 RESID 99 (S): N 107.448 107.448 114.280 -6.832 RESID 99 (S): C 175.602 175.602 175.123 0.479 RESID 99 (S): CA 58.145 58.145 60.568 -2.423 RESID 99 (S): CB 64.506 64.506 63.511 0.995 RESID 100 (P): N 130.137 130.137 129.851 0.286 RESID 100 (P): C 175.374 175.374 175.522 -0.148 RESID 100 (P): CA 57.323 57.323 56.783 0.540 RESID 100 (P): CB 25.642 25.642 25.792 -0.150 RESID 101 (F): N 106.084 106.084 107.194 -1.110 RESID 101 (F): C 174.992 174.992 175.656 -0.664 RESID 101 (F): CA 60.852 60.852 61.193 -0.341 RESID 101 (F): CB 68.768 68.768 69.517 -0.750 RESID 102 (A): N 120.614 120.614 124.314 -3.700 RESID 102 (A): C 176.810 176.810 176.425 0.385 RESID 102 (A): CA 54.355 54.355 51.469 2.886 RESID 102 (A): CB 37.018 37.018 37.132 -0.114 RESID 102 (A): H 7.383 7.383 7.765 -0.382 RESID 103 (T): N 112.507 112.507 122.610 -10.103 RESID 103 (T): C 175.666 175.666 173.935 1.731 RESID 103 (T): CA 59.838 59.838 61.471 -1.633 RESID 103 (T): CB 67.623 67.623 70.689 -3.067 RESID 103 (T): H 9.278 9.278 7.982 1.296 RESID 104 (C): N 122.754 122.754 118.254 4.500 RESID 104 (C): C 174.474 174.474 176.186 -1.712 RESID 104 (C): CA 64.988 64.988 57.186 7.802 RESID 104 (C): CB 42.988 42.988 30.899 12.089 RESID 104 (C): H 9.934 9.934 7.723 2.211 RESID 105 (D): N 121.350 121.350 121.781 -0.431 RESID 105 (D): C 180.866 180.866 179.809 1.057 RESID 105 (D): CA 55.287 55.287 55.388 -0.101 RESID 105 (D): CB 41.030 41.030 40.071 0.959 RESID 105 (D): H 8.153 8.153 9.228 -1.075 RESID 106 (S): N 116.173 116.173 112.978 3.195 RESID 106 (S): C 176.320 176.320 176.256 0.064 RESID 106 (S): CA 61.508 61.508 61.826 -0.318 RESID 106 (S): CB 62.253 62.253 63.071 -0.818 RESID 107 (D): N 120.364 120.364 122.006 -1.642 RESID 107 (D): C 179.072 179.072 178.347 0.725 RESID 107 (D): CA 57.042 57.042 56.500 0.542 RESID 107 (D): CB 42.412 42.412 40.540 1.872 RESID 108 (V): N 112.506 112.506 119.469 -6.963 RESID 108 (V): C 175.472 175.472 178.023 -2.551 RESID 108 (V): CA 61.483 61.483 65.950 -4.466 RESID 108 (V): CB 32.076 32.076 31.697 0.379 RESID 109 (R): N 112.150 112.150 120.319 -8.169 RESID 109 (R): C 177.635 177.635 177.756 -0.121 RESID 109 (R): CA 59.172 59.172 59.045 0.127 RESID 109 (R): CB 29.905 29.905 30.380 -0.475 RESID 110 (F): N 116.511 116.511 120.102 -3.591 RESID 110 (F): C 179.316 179.316 178.226 1.090 RESID 110 (F): CA 58.681 58.681 60.835 -2.154 RESID 110 (F): CB 40.215 40.215 39.852 0.363 RESID 111 (P): N 120.286 120.286 118.766 1.520 RESID 111 (P): C 179.304 179.304 177.239 2.065 RESID 111 (P): CA 65.848 65.848 66.467 -0.619 RESID 111 (P): CB 30.872 30.872 31.596 -0.724 RESID 112 (E): N 120.494 120.494 119.247 1.247 RESID 112 (E): C 177.165 177.165 178.587 -1.422 RESID 112 (E): CA 62.047 62.047 62.665 -0.618 RESID 112 (E): CB 38.096 38.096 38.672 -0.576 RESID 113 (W): N 111.820 111.820 121.294 -9.474 RESID 113 (W): C 182.291 182.291 178.987 3.304 RESID 113 (W): CA 53.381 53.381 61.111 -7.730 RESID 113 (W): CB 37.944 37.944 37.738 0.206 RESID 113 (W): H 9.706 9.706 7.500 2.205 RESID 114 (L): N 120.388 120.388 118.264 2.124 RESID 114 (L): C 176.327 176.327 176.677 -0.350 RESID 114 (L): CA 55.589 55.589 55.438 0.151 RESID 114 (L): CB 41.351 41.351 42.122 -0.771 RESID 115 (P): N 120.917 120.917 119.331 1.586 RESID 115 (P): C 177.056 177.056 177.368 -0.312 RESID 115 (P): CA 61.148 61.148 63.684 -2.536 RESID 115 (P): CB 30.280 30.280 32.092 -1.812 RESID 116 (L): N 105.688 105.688 105.216 0.472 RESID 116 (L): C 178.163 178.163 175.868 2.295 RESID 116 (L): CA 58.746 58.746 54.333 4.413 RESID 117 (D): N 116.302 116.302 120.803 -4.501 RESID 117 (D): C 177.528 177.528 175.307 2.221 RESID 117 (D): CA 61.019 61.019 59.684 1.335 RESID 117 (D): CB 41.252 41.252 43.799 -2.547 RESID 118 (K): N 118.983 118.983 127.027 -8.044 RESID 118 (K): C 179.230 179.230 177.653 1.577 RESID 118 (K): CA 56.847 56.847 56.580 0.267 RESID 118 (K): CB 32.664 32.664 33.730 -1.065 RESID 118 (K): H 7.538 7.538 8.852 -1.314 RESID 119 (W): N 113.575 113.575 114.546 -0.971 RESID 119 (W): C 177.867 177.867 177.353 0.514 RESID 119 (W): CA 48.279 48.279 47.260 1.019 RESID 120 (V): N 113.149 113.149 121.140 -7.991 RESID 120 (V): C 180.058 180.058 178.738 1.320 RESID 120 (V): CA 58.651 58.651 64.952 -6.301 RESID 120 (V): CB 31.821 31.821 30.939 0.881 RESID 120 (V): H 8.936 8.936 8.641 0.295 RESID 121 (P): N 120.950 120.950 119.403 1.547 RESID 121 (P): C 178.888 178.888 179.436 -0.548 RESID 121 (P): CA 65.185 65.185 65.395 -0.210 RESID 121 (P): CB 31.781 31.781 30.756 1.024 RESID 122 (Q): N 116.304 116.304 121.380 -5.076 RESID 122 (Q): C 174.326 174.326 177.313 -2.987 RESID 122 (Q): CA 58.463 58.463 59.205 -0.742 RESID 122 (Q): CB 38.077 38.077 38.561 -0.484 RESID 122 (Q): H 9.809 9.809 7.902 1.907 RESID 123 (V): N 113.254 113.254 119.351 -6.097 RESID 123 (V): C 175.777 175.777 178.275 -2.498 RESID 123 (V): CA 61.689 61.689 65.658 -3.969 RESID 123 (V): CB 35.373 35.373 30.929 4.444 RESID 123 (V): H 8.219 8.219 7.771 0.448 RESID 124 (F): N 112.242 112.242 118.890 -6.648 RESID 124 (F): C 172.759 172.759 177.716 -4.957 RESID 124 (F): CA 54.716 54.716 54.949 -0.233 RESID 124 (F): CB 39.318 39.318 38.660 0.658 RESID 125 (V): N 115.233 115.233 116.996 -1.763 RESID 125 (V): C 177.034 177.034 177.202 -0.168 RESID 125 (V): CA 61.950 61.950 63.934 -1.984 RESID 125 (V): CB 33.376 33.376 30.914 2.462 RESID 125 (V): H 7.799 7.799 7.660 0.139 RESID 126 (A): N 130.709 130.709 120.326 10.383 RESID 126 (A): C 175.920 175.920 176.017 -0.097 RESID 126 (A): CA 54.493 54.493 53.109 1.384 RESID 126 (A): CB 17.215 17.215 18.937 -1.722 RESID 126 (A): H 9.014 9.014 8.124 0.890 RESID 127 (N): N 110.735 110.735 113.076 -2.341 RESID 127 (N): C 174.765 174.765 174.730 0.035 RESID 127 (N): CA 53.439 53.439 51.758 1.681 RESID 127 (N): CB 40.322 40.322 38.557 1.765 RESID 128 (S): N 116.473 116.473 116.210 0.263 RESID 128 (S): C 180.211 180.211 175.495 4.716 RESID 128 (S): CA 59.245 59.245 58.509 0.736 RESID 128 (S): CB 65.657 65.657 64.066 1.591 RESID 129 (F): N 123.909 123.909 119.486 4.423 RESID 129 (F): C 178.812 178.812 177.687 1.125 RESID 129 (F): CA 61.696 61.696 61.713 -0.017 RESID 129 (F): CB 38.085 38.085 38.653 -0.568 RESID 130 (V): N 120.105 120.105 115.868 4.237 RESID 130 (V): C 176.103 176.103 177.283 -1.180 RESID 130 (V): CA 67.485 67.485 65.746 1.739 RESID 130 (V): CB 30.323 30.323 31.020 -0.697 RESID 131 (V): N 120.839 120.839 121.447 -0.608 RESID 131 (V): C 177.627 177.627 177.989 -0.362 RESID 131 (V): CA 67.222 67.222 66.298 0.924 RESID 131 (V): CB 31.544 31.544 30.777 0.767 RESID 132 (K): N 120.348 120.348 119.034 1.314 RESID 132 (K): C 180.306 180.306 179.141 1.165 RESID 132 (K): CA 59.908 59.908 59.928 -0.020 RESID 132 (K): CB 31.975 31.975 31.715 0.260 RESID 133 (S): N 115.295 115.295 114.774 0.521 RESID 133 (S): C 176.530 176.530 176.518 0.012 RESID 133 (S): CA 61.239 61.239 61.345 -0.106 RESID 133 (S): CB 62.124 62.124 62.971 -0.847 RESID 134 (L): N 123.953 123.953 121.804 2.149 RESID 134 (L): C 181.408 181.408 178.473 2.935 RESID 134 (L): CA 57.670 57.670 57.679 -0.009 RESID 134 (L): CB 44.198 44.198 41.919 2.279 RESID 135 (V): N 123.264 123.264 117.392 5.872 RESID 135 (V): C 177.105 177.105 177.766 -0.661 RESID 135 (V): CA 69.046 69.046 66.072 2.974 RESID 135 (V): CB 31.486 31.486 31.261 0.225 RESID 136 (A): N 121.161 121.161 119.993 1.168 RESID 136 (A): C 182.426 182.426 179.501 2.925 RESID 136 (A): CA 54.860 54.860 55.050 -0.190 RESID 136 (A): CB 18.013 18.013 18.060 -0.047 RESID 137 (Q): N 120.951 120.951 118.371 2.580 RESID 137 (Q): CA 54.869 54.869 59.407 -4.538 RESID 138 (Q): N 118.674 118.674 119.059 -0.385 RESID 138 (Q): C 179.523 179.523 178.272 1.251 RESID 138 (Q): CA 59.125 59.125 59.301 -0.176 RESID 138 (Q): CB 29.586 29.586 28.130 1.456 RESID 139 (E): N 119.273 119.273 118.351 0.922 RESID 139 (E): CA 59.656 59.656 58.860 0.796 RESID 140 (K): C 177.845 177.845 178.563 -0.718 RESID 140 (K): CA 59.010 59.010 58.741 0.269 RESID 140 (K): CB 29.843 29.843 32.017 -2.174 RESID 141 (A): N 119.796 119.796 120.826 -1.030 RESID 141 (A): C 180.881 180.881 179.536 1.345 RESID 141 (A): CA 54.711 54.711 54.808 -0.097 RESID 141 (A): CB 18.167 18.167 18.545 -0.378 RESID 142 (M): N 119.724 119.724 121.171 -1.447 RESID 142 (M): C 179.578 179.578 179.412 0.166 RESID 142 (M): CA 56.442 56.442 57.980 -1.538 RESID 142 (M): CB 18.436 18.436 18.009 0.427 RESID 143 (P): N 117.173 117.173 120.793 -3.620 RESID 143 (P): C 178.821 178.821 179.464 -0.643 RESID 143 (P): CA 63.254 63.254 65.867 -2.613 RESID 143 (P): CB 17.946 17.946 18.421 -0.475 RESID 144 (Q): N 120.660 120.660 119.082 1.578 RESID 144 (Q): C 177.307 177.307 177.699 -0.392 RESID 144 (Q): CA 57.348 57.348 56.567 0.781 RESID 144 (Q): CB 40.145 40.145 40.790 -0.645 RESID 145 (W): N 120.795 120.795 117.472 3.323 RESID 145 (W): C 178.709 178.709 175.164 3.545 RESID 145 (W): CA 59.535 59.535 56.830 2.705 RESID 145 (W): CB 29.345 29.345 29.389 -0.044 RESID 145 (W): H 8.386 8.386 7.691 0.695 RESID 146 (L): N 118.336 118.336 117.209 1.127 RESID 146 (L): C 177.115 177.115 175.749 1.366 RESID 146 (L): CA 57.793 57.793 54.771 3.022 RESID 146 (L): CB 41.616 41.616 39.848 1.768 RESID 146 (L): H 9.033 9.033 7.114 1.919 RESID 147 (L): N 123.772 123.772 121.492 2.280 RESID 147 (L): C 178.787 178.787 177.114 1.673 RESID 147 (L): CA 58.052 58.052 55.246 2.805 RESID 147 (L): CB 41.047 41.047 40.360 0.687 RESID 147 (L): H 8.480 8.480 8.349 0.131 RESID 148 (G): N 104.457 104.457 115.129 -10.672 RESID 148 (G): C 174.667 174.667 175.026 -0.359 RESID 148 (G): CA 48.102 48.102 46.647 1.455 RESID 148 (G): CB 31.985 31.985 29.813 2.172 RESID 149 (I): N 121.815 121.815 117.195 4.620 RESID 149 (I): C 177.725 177.725 174.597 3.128 RESID 149 (I): CA 65.997 65.997 60.802 5.195 RESID 150 (F): N 118.894 118.894 115.648 3.246 RESID 150 (F): C 178.929 178.929 173.524 5.405 RESID 150 (F): CA 63.591 63.591 53.942 9.649 RESID 150 (F): CB 38.417 38.417 40.971 -2.554 RESID 151 (I): C 177.347 177.347 174.417 2.930 RESID 151 (I): CA 66.478 66.478 60.367 6.111 RESID 151 (I): CB 37.302 37.302 38.560 -1.258 RESID 152 (A): N 122.855 122.855 125.744 -2.889 RESID 152 (A): C 179.165 179.165 174.854 4.311 RESID 152 (A): CA 56.272 56.272 51.229 5.043 RESID 152 (A): CB 17.993 17.993 22.000 -4.007 RESID 153 (Y): N 116.156 116.156 121.562 -5.406 RESID 153 (Y): C 179.682 179.682 173.731 5.951 RESID 153 (Y): CA 64.391 64.391 56.432 7.959 RESID 153 (Y): CB 39.553 39.553 40.579 -1.026 RESID 153 (Y): H 8.680 8.680 8.635 0.045 RESID 154 (L): N 122.327 122.327 124.602 -2.275 RESID 154 (L): C 177.336 177.336 175.239 2.097 RESID 154 (L): CA 57.905 57.905 50.769 7.136 RESID 154 (L): CB 42.009 42.009 44.001 -1.992 RESID 155 (I): N 119.079 119.079 117.552 1.527 RESID 155 (I): C 177.589 177.589 176.108 1.481 RESID 155 (I): CA 65.996 65.996 60.154 5.842 RESID 155 (I): CB 38.179 38.179 39.103 -0.924 RESID 156 (V): N 117.551 117.551 127.394 -9.843 RESID 156 (V): C 176.163 176.163 176.052 0.111 RESID 156 (V): CA 67.664 67.664 63.513 4.151 RESID 156 (V): CB 31.694 31.694 30.392 1.302 RESID 157 (A): N 122.470 122.470 122.292 0.178 RESID 157 (A): C 179.076 179.076 176.876 2.200 RESID 157 (A): CA 54.803 54.803 52.411 2.392 RESID 158 (V): N 116.045 116.045 119.122 -3.077 RESID 158 (V): C 177.491 177.491 175.091 2.400 RESID 158 (V): CA 67.160 67.160 61.500 5.660 RESID 158 (V): CB 31.331 31.331 33.536 -2.205 RESID 159 (L): N 116.776 116.776 117.314 -0.538 RESID 159 (L): C 178.312 178.312 176.752 1.560 RESID 159 (L): CA 57.443 57.443 52.785 4.658 RESID 159 (L): CB 41.567 41.567 42.551 -0.984 RESID 160 (V): N 118.890 118.890 119.449 -0.559 RESID 160 (V): C 177.508 177.508 177.189 0.319 RESID 160 (V): CA 67.366 67.366 62.108 5.258 RESID 160 (V): CB 31.106 31.106 33.790 -2.684 RESID 161 (V): N 118.360 118.360 118.052 0.308 RESID 161 (V): C 176.607 176.607 175.835 0.772 RESID 161 (V): CA 67.614 67.614 62.222 5.392 RESID 161 (V): CB 31.646 31.646 30.546 1.100 RESID 162 (I): C 176.885 176.885 175.335 1.550 RESID 162 (I): CA 63.409 63.409 61.851 1.558 RESID 162 (I): CB 39.685 39.685 36.574 3.111 RESID 163 (P): C 177.398 177.398 177.984 -0.586 RESID 163 (P): CA 64.732 64.732 65.292 -0.560 RESID 163 (P): CB 32.493 32.493 32.076 0.417 RESID 164 (Q): N 114.777 114.777 117.884 -3.107 RESID 164 (Q): C 177.218 177.218 177.363 -0.145 RESID 164 (Q): CA 57.995 57.995 57.871 0.124 RESID 164 (Q): CB 28.038 28.038 27.031 1.007 RESID 165 (G): N 107.175 107.175 106.191 0.984 RESID 165 (G): C 173.642 173.642 174.065 -0.423 RESID 165 (G): CA 44.706 44.706 44.899 -0.193 RESID 166 (M): N 119.510 119.510 118.781 0.729 RESID 166 (M): C 174.100 174.100 174.431 -0.331 RESID 166 (M): CA 54.578 54.578 53.614 0.964 RESID 166 (M): CB 34.471 34.471 33.181 1.290 RESID 167 (D): N 121.066 121.066 118.736 2.330 RESID 167 (D): CA 54.435 54.435 53.060 1.375 RESID 167 (D): CB 40.492 40.492 43.535 -3.043 RESID 168 (T): CA 61.175 61.175 61.853 -0.678 RESID 168 (T): CB 68.956 68.956 69.589 -0.633 RESID 169 (S): C 174.428 174.428 174.615 -0.187 RESID 169 (S): CA 61.190 61.190 60.031 1.159 RESID 169 (S): CB 63.421 63.421 63.728 -0.307 RESID 170 (N): CA 52.129 52.129 52.847 -0.718 RESID 171 (M): C 177.729 177.729 177.371 0.358 RESID 171 (M): CB 32.811 32.811 30.681 2.130 RESID 173 (V): CA 65.661 65.661 66.093 -0.432 RESID 173 (V): CB 32.158 32.158 30.860 1.298 RESID 174 (F): N 121.584 121.584 121.498 0.086 RESID 174 (F): C 176.238 176.238 177.177 -0.939 RESID 174 (F): CA 61.804 61.804 62.099 -0.294 RESID 175 (V): N 116.918 116.918 118.959 -2.041 RESID 175 (V): C 177.616 177.616 178.014 -0.398 RESID 175 (V): CA 66.956 66.956 66.793 0.163 RESID 175 (V): CB 31.906 31.906 31.369 0.537 RESID 176 (Q): N 116.676 116.676 118.048 -1.372 RESID 176 (Q): C 178.340 178.340 178.408 -0.068 RESID 176 (Q): CA 58.807 58.807 58.726 0.081 RESID 176 (Q): CB 28.236 28.236 27.709 0.527 RESID 177 (Q): N 119.180 119.180 120.882 -1.702 RESID 177 (Q): C 179.958 179.958 178.492 1.466 RESID 177 (Q): CA 59.286 59.286 58.502 0.784 RESID 177 (Q): CB 28.165 28.165 27.890 0.275 RESID 178 (Y): N 126.471 126.471 121.450 5.021 RESID 178 (Y): C 177.933 177.933 177.948 -0.015 RESID 178 (Y): CA 61.885 61.885 61.132 0.753 RESID 178 (Y): CB 38.203 38.203 38.434 -0.231 RESID 179 (A): N 121.844 121.844 122.446 -0.602 RESID 179 (A): C 179.685 179.685 178.825 0.860 RESID 179 (A): CA 55.382 55.382 54.975 0.407 RESID 179 (A): CB 18.371 18.371 18.563 -0.192 RESID 180 (D): N 118.657 118.657 118.220 0.437 RESID 180 (D): C 179.654 179.654 178.293 1.361 RESID 180 (D): CA 57.389 57.389 56.905 0.484 RESID 180 (D): CB 39.949 39.949 39.211 0.738 RESID 181 (T): N 120.217 120.217 114.248 5.969 RESID 181 (T): C 176.448 176.448 176.921 -0.473 RESID 181 (T): CA 67.123 67.123 65.111 2.012 RESID 181 (T): CB 68.724 68.724 68.556 0.168 RESID 182 (V): N 121.541 121.541 122.270 -0.729 RESID 182 (V): C 177.396 177.396 177.339 0.057 RESID 182 (V): CA 67.577 67.577 64.579 2.998 RESID 182 (V): CB 30.626 30.626 31.178 -0.552 RESID 183 (K): N 120.981 120.981 120.452 0.529 RESID 183 (K): CA 54.826 54.826 59.550 -4.724 RESID 184 (Y): N 120.095 120.095 119.465 0.630 RESID 184 (Y): C 177.788 177.788 177.698 0.090 RESID 184 (Y): CA 60.518 60.518 60.917 -0.399 RESID 185 (L): N 118.050 118.050 117.424 0.626 RESID 185 (L): C 179.374 179.374 178.788 0.586 RESID 185 (L): CA 56.589 56.589 56.830 -0.241 RESID 185 (L): CB 42.204 42.204 41.204 1.000 RESID 186 (S): N 114.893 114.893 113.362 1.531 RESID 186 (S): C 175.685 175.685 175.510 0.175 RESID 186 (S): CA 61.778 61.778 61.052 0.726 RESID 186 (S): CB 62.664 62.664 63.352 -0.688 RESID 187 (E): N 119.305 119.305 119.477 -0.172 RESID 187 (E): CA 56.096 56.096 58.246 -2.150 RESID 187 (E): CB 30.228 30.228 30.220 0.008 N HA C CA CB H RESID 3 (Y): -0.394 ----- 3.474 -0.133 1.138 ----- RESID 4 (E): -8.185 ----- 0.058 0.342 0.259 ----- RESID 5 (D): 5.706 ----- -2.127 -0.619 -8.553 ----- RESID 6 (G): 3.581 ----- -1.040 -0.415 ----- ----- RESID 7 (K): 3.187 ----- 1.087 1.273 -1.354 ----- RESID 8 (Q): 1.263 ----- -0.111 2.526 -5.041 ----- RESID 9 (Y): -2.156 ----- -1.602 0.195 0.582 ----- RESID 10 (T): -1.746 ----- 0.243 0.368 0.265 ----- RESID 11 (T): 3.876 ----- 1.612 1.057 0.713 ----- RESID 12 (L): 5.826 ----- 0.008 1.384 -1.542 ----- RESID 13 (E): 0.930 ----- 0.486 0.209 -0.052 ----- RESID 14 (A): 1.788 ----- 4.162 5.390 -0.819 ----- RESID 15 (W): ----- ----- 4.723 2.432 -0.837 ----- RESID 16 (L): -2.146 ----- 2.449 5.242 -2.751 0.911 RESID 17 (L): -8.962 ----- 2.070 2.733 -0.864 ----- RESID 18 (M): 0.659 ----- 5.454 5.446 ----- ----- RESID 19 (A): 2.286 ----- 3.420 3.842 -0.578 1.184 RESID 20 (F): ----- ----- 0.928 4.771 -0.991 ----- RESID 21 (T): -6.947 ----- -0.162 1.729 -0.283 ----- RESID 22 (A): 3.997 ----- 5.065 4.136 -3.211 ----- RESID 23 (L): -10.953 ----- 3.755 5.492 -3.438 0.266 RESID 24 (A): -8.190 ----- 5.288 5.955 -5.022 ----- RESID 25 (L): -4.691 ----- 3.651 5.079 -1.343 0.915 RESID 26 (E): 0.448 ----- 5.431 4.964 -4.811 ----- RESID 27 (L): -0.932 ----- 3.582 4.143 -2.893 0.776 RESID 28 (T): -1.027 ----- 2.699 6.549 2.356 ----- RESID 29 (A): 1.474 ----- 2.060 4.417 -3.952 -0.022 RESID 30 (L): -4.955 ----- 2.651 0.726 1.346 -0.172 RESID 31 (W): ----- ----- 1.945 0.544 -1.302 ----- RESID 32 (F): -5.846 ----- 0.912 1.422 -0.364 1.216 RESID 33 (Q): ----- ----- 0.396 -1.767 1.884 ----- RESID 34 (H): -2.642 ----- -1.148 0.364 3.011 1.963 RESID 35 (V): -0.002 ----- -0.500 -0.685 -0.145 ----- RESID 36 (M): -6.710 ----- -1.963 -1.253 -0.110 0.134 RESID 37 (L): -7.550 ----- -0.363 -0.638 -1.349 -1.499 RESID 38 (L): 1.555 ----- -1.783 1.944 1.477 ----- RESID 39 (K): 2.348 ----- -1.001 -2.764 0.570 1.501 RESID 40 (P): -1.880 ----- -0.137 -2.348 0.199 ----- RESID 41 (H): 6.878 ----- ----- ----- ----- ----- RESID 42 (V): -0.916 ----- 1.488 1.845 1.001 ----- RESID 43 (L): -4.402 ----- -0.182 -0.959 -0.716 ----- RESID 44 (C): -3.727 ----- 0.454 -1.919 3.404 -0.684 RESID 45 (I): -0.521 ----- 0.842 -1.734 -5.415 ----- RESID 46 (Y): -3.175 ----- 1.241 -2.319 -3.414 0.265 RESID 47 (E): 3.640 ----- 1.762 -1.417 -2.171 1.909 RESID 48 (R): 3.291 ----- 4.573 2.669 -0.254 1.296 RESID 49 (V): 3.322 ----- 3.447 5.310 -1.094 ----- RESID 50 (A): -2.519 ----- 4.425 5.473 -4.874 ----- RESID 51 (L): ----- ----- 0.924 1.035 -1.097 ----- RESID 52 (F): 2.075 ----- 3.967 4.046 -0.148 -0.037 RESID 53 (G): 2.682 ----- 1.094 1.934 ----- 0.949 RESID 54 (V): -1.086 ----- 1.126 7.402 -3.474 -0.142 RESID 55 (L): -4.244 ----- 2.680 3.902 -0.690 0.307 RESID 56 (G): -5.433 ----- 1.572 2.315 ----- ----- RESID 57 (A): -3.767 ----- 3.130 4.672 -2.897 ----- RESID 58 (A): -8.157 ----- 3.527 4.043 -3.345 -0.125 RESID 59 (L): -6.894 ----- 2.008 6.316 -3.963 ----- RESID 60 (I): -7.979 ----- 4.254 4.386 -2.570 ----- RESID 61 (G): -3.862 ----- -0.199 1.845 0.355 0.113 RESID 62 (A): -0.560 ----- -0.952 1.717 -0.337 -0.183 RESID 63 (I): -0.488 ----- ----- 7.875 0.427 ----- RESID 64 (A): -0.845 ----- ----- 2.142 0.264 ----- RESID 65 (P): -11.467 ----- ----- 2.779 ----- ----- RESID 66 (K): -4.601 ----- 0.580 -1.335 ----- ----- RESID 67 (T): 3.489 ----- -0.638 -4.189 1.611 ----- RESID 68 (P): -6.461 ----- -2.901 -2.887 2.108 ----- RESID 69 (L): 2.172 ----- 1.196 0.414 ----- 0.980 RESID 70 (R): -8.243 ----- -0.816 -1.623 -0.685 0.321 RESID 71 (Y): 1.210 ----- ----- -4.176 ----- -0.166 RESID 72 (V): -0.594 ----- -0.875 0.483 -0.569 ----- RESID 73 (A): -5.039 ----- -0.107 -1.714 0.357 0.188 RESID 74 (M): -5.137 ----- -1.242 2.593 2.169 -0.056 RESID 75 (V): -2.092 ----- -0.543 1.899 0.277 -0.547 RESID 76 (I): -1.004 ----- 1.008 1.333 -0.209 ----- RESID 77 (W): 4.673 ----- -1.139 -1.436 1.704 0.837 RESID 78 (L): -2.874 ----- -0.316 -1.066 2.409 0.840 RESID 79 (Y): -1.459 ----- -0.798 1.476 -0.393 ----- RESID 80 (S): 0.778 ----- -0.915 1.425 0.910 ----- RESID 81 (A): -0.156 ----- -1.121 0.699 -0.672 ----- RESID 82 (F): 1.645 ----- -0.372 2.842 -0.762 ----- RESID 83 (R): -0.329 ----- 1.804 3.416 ----- ----- RESID 84 (G): -7.918 ----- 2.392 1.089 2.331 ----- RESID 85 (V): 2.238 ----- -1.213 1.992 -0.665 ----- RESID 86 (Q): -2.650 ----- 2.554 0.821 0.139 ----- RESID 87 (L): 3.297 ----- 0.535 1.033 -0.349 0.841 RESID 88 (T): -0.610 ----- 3.999 1.558 -0.577 1.205 RESID 89 (Y): 5.778 ----- -0.268 2.291 0.839 1.939 RESID 90 (E): -0.106 ----- 2.725 0.976 -0.499 -0.059 RESID 91 (H): ----- ----- 0.870 -1.935 4.718 ----- RESID 92 (T): 4.009 ----- -0.545 1.939 0.421 1.853 RESID 93 (M): -1.720 ----- -1.369 3.664 1.388 ----- RESID 94 (L): -1.348 ----- 1.966 0.441 -0.322 -0.215 RESID 95 (Q): -0.037 ----- 1.375 0.155 ----- ----- RESID 96 (L): -2.281 ----- -0.728 -0.711 0.484 ----- RESID 97 (Y): -1.225 ----- ----- -2.446 ----- 0.986 RESID 98 (P): -3.281 ----- -0.970 -1.266 0.922 ----- RESID 99 (S): -6.832 ----- 0.479 -2.423 0.995 ----- RESID 100 (P): 0.286 ----- -0.148 0.540 -0.150 ----- RESID 101 (F): -1.110 ----- -0.664 -0.341 -0.750 ----- RESID 102 (A): -3.700 ----- 0.385 2.886 -0.114 -0.382 RESID 103 (T): -10.103 ----- 1.731 -1.633 -3.067 1.296 RESID 104 (C): 4.500 ----- -1.712 7.802 12.089 2.211 RESID 105 (D): -0.431 ----- 1.057 -0.101 0.959 -1.075 RESID 106 (S): 3.195 ----- 0.064 -0.318 -0.818 ----- RESID 107 (D): -1.642 ----- 0.725 0.542 1.872 ----- RESID 108 (V): -6.963 ----- -2.551 -4.466 0.379 ----- RESID 109 (R): -8.169 ----- -0.121 0.127 -0.475 ----- RESID 110 (F): -3.591 ----- 1.090 -2.154 0.363 ----- RESID 111 (P): 1.520 ----- 2.065 -0.619 -0.724 ----- RESID 112 (E): 1.247 ----- -1.422 -0.618 -0.576 ----- RESID 113 (W): -9.474 ----- 3.304 -7.730 0.206 2.205 RESID 114 (L): 2.124 ----- -0.350 0.151 -0.771 ----- RESID 115 (P): 1.586 ----- -0.312 -2.536 -1.812 ----- RESID 116 (L): 0.472 ----- 2.295 4.413 ----- ----- RESID 117 (D): -4.501 ----- 2.221 1.335 -2.547 ----- RESID 118 (K): -8.044 ----- 1.577 0.267 -1.065 -1.314 RESID 119 (W): -0.971 ----- 0.514 1.019 ----- ----- RESID 120 (V): -7.991 ----- 1.320 -6.301 0.881 0.295 RESID 121 (P): 1.547 ----- -0.548 -0.210 1.024 ----- RESID 122 (Q): -5.076 ----- -2.987 -0.742 -0.484 1.907 RESID 123 (V): -6.097 ----- -2.498 -3.969 4.444 0.448 RESID 124 (F): -6.648 ----- -4.957 -0.233 0.658 ----- RESID 125 (V): -1.763 ----- -0.168 -1.984 2.462 0.139 RESID 126 (A): 10.383 ----- -0.097 1.384 -1.722 0.890 RESID 127 (N): -2.341 ----- 0.035 1.681 1.765 ----- RESID 128 (S): 0.263 ----- 4.716 0.736 1.591 ----- RESID 129 (F): 4.423 ----- 1.125 -0.017 -0.568 ----- RESID 130 (V): 4.237 ----- -1.180 1.739 -0.697 ----- RESID 131 (V): -0.608 ----- -0.362 0.924 0.767 ----- RESID 132 (K): 1.314 ----- 1.165 -0.020 0.260 ----- RESID 133 (S): 0.521 ----- 0.012 -0.106 -0.847 ----- RESID 134 (L): 2.149 ----- 2.935 -0.009 2.279 ----- RESID 135 (V): 5.872 ----- -0.661 2.974 0.225 ----- RESID 136 (A): 1.168 ----- 2.925 -0.190 -0.047 ----- RESID 137 (Q): 2.580 ----- ----- -4.538 ----- ----- RESID 138 (Q): -0.385 ----- 1.251 -0.176 1.456 ----- RESID 139 (E): 0.922 ----- ----- 0.796 ----- ----- RESID 140 (K): ----- ----- -0.718 0.269 -2.174 ----- RESID 141 (A): -1.030 ----- 1.345 -0.097 -0.378 ----- RESID 142 (M): -1.447 ----- 0.166 -1.538 0.427 ----- RESID 143 (P): -3.620 ----- -0.643 -2.613 -0.475 ----- RESID 144 (Q): 1.578 ----- -0.392 0.781 -0.645 ----- RESID 145 (W): 3.323 ----- 3.545 2.705 -0.044 0.695 RESID 146 (L): 1.127 ----- 1.366 3.022 1.768 1.919 RESID 147 (L): 2.280 ----- 1.673 2.805 0.687 0.131 RESID 148 (G): -10.672 ----- -0.359 1.455 2.172 ----- RESID 149 (I): 4.620 ----- 3.128 5.195 ----- ----- RESID 150 (F): 3.246 ----- 5.405 9.649 -2.554 ----- RESID 151 (I): ----- ----- 2.930 6.111 -1.258 ----- RESID 152 (A): -2.889 ----- 4.311 5.043 -4.007 ----- RESID 153 (Y): -5.406 ----- 5.951 7.959 -1.026 0.045 RESID 154 (L): -2.275 ----- 2.097 7.136 -1.992 ----- RESID 155 (I): 1.527 ----- 1.481 5.842 -0.924 ----- RESID 156 (V): -9.843 ----- 0.111 4.151 1.302 ----- RESID 157 (A): 0.178 ----- 2.200 2.392 ----- ----- RESID 158 (V): -3.077 ----- 2.400 5.660 -2.205 ----- RESID 159 (L): -0.538 ----- 1.560 4.658 -0.984 ----- RESID 160 (V): -0.559 ----- 0.319 5.258 -2.684 ----- RESID 161 (V): 0.308 ----- 0.772 5.392 1.100 ----- RESID 162 (I): ----- ----- 1.550 1.558 3.111 ----- RESID 163 (P): ----- ----- -0.586 -0.560 0.417 ----- RESID 164 (Q): -3.107 ----- -0.145 0.124 1.007 ----- RESID 165 (G): 0.984 ----- -0.423 -0.193 ----- ----- RESID 166 (M): 0.729 ----- -0.331 0.964 1.290 ----- RESID 167 (D): 2.330 ----- ----- 1.375 -3.043 ----- RESID 168 (T): ----- ----- ----- -0.678 -0.633 ----- RESID 169 (S): ----- ----- -0.187 1.159 -0.307 ----- RESID 170 (N): ----- ----- ----- -0.718 ----- ----- RESID 171 (M): ----- ----- 0.358 ----- 2.130 ----- RESID 173 (V): ----- ----- ----- -0.432 1.298 ----- RESID 174 (F): 0.086 ----- -0.939 -0.294 ----- ----- RESID 175 (V): -2.041 ----- -0.398 0.163 0.537 ----- RESID 176 (Q): -1.372 ----- -0.068 0.081 0.527 ----- RESID 177 (Q): -1.702 ----- 1.466 0.784 0.275 ----- RESID 178 (Y): 5.021 ----- -0.015 0.753 -0.231 ----- RESID 179 (A): -0.602 ----- 0.860 0.407 -0.192 ----- RESID 180 (D): 0.437 ----- 1.361 0.484 0.738 ----- RESID 181 (T): 5.969 ----- -0.473 2.012 0.168 ----- RESID 182 (V): -0.729 ----- 0.057 2.998 -0.552 ----- RESID 183 (K): 0.529 ----- ----- -4.724 ----- ----- RESID 184 (Y): 0.630 ----- 0.090 -0.399 ----- ----- RESID 185 (L): 0.626 ----- 0.586 -0.241 1.000 ----- RESID 186 (S): 1.531 ----- 0.175 0.726 -0.688 ----- RESID 187 (E): -0.172 ----- ----- -2.150 0.008 ----- DATA CS_STAT_INFO N RMS: 4.061 ppm Count: 260 Average Difference: 0.802 +/- 3.989 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.895 ppm Count: 265 Average Difference: -0.628 +/- 1.791 ppm DATA CS_STAT_INFO CA RMS: 2.722 ppm Count: 291 Average Difference: -0.877 +/- 2.581 ppm DATA CS_STAT_INFO CB RMS: 2.023 ppm Count: 244 Average Difference: -0.004 +/- 2.027 ppm DATA CS_STAT_INFO HN RMS: 1.038 ppm Count: 53 Average Difference: -0.551 +/- 0.889 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.533 121.533 119.488 2.045 RESID 2 (Q): C 179.954 179.954 174.862 5.092 RESID 2 (Q): CA 59.812 59.812 56.256 3.556 RESID 2 (Q): CB 30.353 30.353 28.902 1.451 RESID 3 (Y): N 121.931 121.931 120.274 1.657 RESID 3 (Y): C 177.449 177.449 175.752 1.697 RESID 3 (Y): CA 58.391 58.391 58.704 -0.313 RESID 3 (Y): CB 40.712 40.712 38.448 2.264 RESID 4 (E): N 116.645 116.645 127.190 -10.545 RESID 4 (E): C 174.487 174.487 174.367 0.120 RESID 4 (E): CA 55.358 55.358 55.887 -0.529 RESID 4 (E): CB 33.976 33.976 33.954 0.022 RESID 5 (D): N 125.902 125.902 125.085 0.817 RESID 5 (D): C 175.591 175.591 177.239 -1.648 RESID 5 (D): CA 55.165 55.165 55.656 -0.491 RESID 5 (D): CB 32.429 32.429 41.192 -8.763 RESID 6 (G): N 116.973 116.973 114.499 2.474 RESID 6 (G): C 173.425 173.425 174.482 -1.057 RESID 6 (G): CA 45.008 45.008 45.307 -0.299 RESID 7 (K): N 122.354 122.354 118.646 3.708 RESID 7 (K): C 175.588 175.588 176.046 -0.458 RESID 7 (K): CA 57.110 57.110 56.157 0.953 RESID 7 (K): CB 32.253 32.253 33.158 -0.905 RESID 8 (Q): N 115.549 115.549 116.771 -1.222 RESID 8 (Q): C 174.189 174.189 174.146 0.043 RESID 8 (Q): CA 59.511 59.511 56.477 3.034 RESID 8 (Q): CB 27.197 27.197 31.542 -4.345 RESID 9 (Y): N 111.793 111.793 112.267 -0.474 RESID 9 (Y): C 172.240 172.240 173.247 -1.007 RESID 9 (Y): CA 55.156 55.156 55.071 0.085 RESID 9 (Y): CB 41.288 41.288 40.486 0.802 RESID 10 (T): N 111.789 111.789 112.439 -0.650 RESID 10 (T): C 174.550 174.550 174.914 -0.364 RESID 10 (T): CA 60.350 60.350 61.007 -0.657 RESID 10 (T): CB 71.600 71.600 69.804 1.796 RESID 11 (T): N 121.004 121.004 120.617 0.387 RESID 11 (T): C 175.409 175.409 174.088 1.321 RESID 11 (T): CA 62.856 62.856 62.947 -0.091 RESID 11 (T): CB 69.720 69.720 68.791 0.929 RESID 12 (L): N 129.283 129.283 126.913 2.370 RESID 12 (L): C 177.517 177.517 176.877 0.640 RESID 12 (L): CA 55.898 55.898 55.541 0.357 RESID 12 (L): CB 41.632 41.632 42.545 -0.913 RESID 13 (E): N 123.334 123.334 126.481 -3.147 RESID 13 (E): C 176.812 176.812 176.272 0.540 RESID 13 (E): CA 58.583 58.583 58.185 0.398 RESID 13 (E): CB 29.911 29.911 29.816 0.095 RESID 14 (A): N 123.181 123.181 122.632 0.549 RESID 14 (A): C 179.173 179.173 175.100 4.073 RESID 14 (A): CA 55.061 55.061 49.772 5.289 RESID 14 (A): CB 32.877 32.877 32.766 0.111 RESID 15 (W): C 179.425 179.425 175.296 4.129 RESID 15 (W): CA 58.960 58.960 56.860 2.100 RESID 15 (W): CB 29.529 29.529 30.434 -0.905 RESID 16 (L): N 118.671 118.671 121.004 -2.333 RESID 16 (L): C 178.461 178.461 175.874 2.587 RESID 16 (L): CA 58.246 58.246 53.789 4.457 RESID 16 (L): CB 41.369 41.369 44.069 -2.700 RESID 16 (L): H 9.180 9.180 8.352 0.828 RESID 17 (L): N 118.515 118.515 127.691 -9.176 RESID 17 (L): C 178.787 178.787 177.120 1.667 RESID 17 (L): CA 57.832 57.832 55.105 2.727 RESID 17 (L): CB 41.395 41.395 42.134 -0.739 RESID 18 (M): N 120.633 120.633 118.985 1.648 RESID 18 (M): C 180.469 180.469 175.744 4.725 RESID 18 (M): CA 60.277 60.277 54.857 5.420 RESID 19 (A): N 123.958 123.958 125.981 -2.023 RESID 19 (A): C 178.210 178.210 175.571 2.639 RESID 19 (A): CA 55.468 55.468 50.566 4.902 RESID 19 (A): CB 17.865 17.865 18.702 -0.837 RESID 19 (A): H 9.398 9.398 7.917 1.481 RESID 20 (F): C 176.674 176.674 175.845 0.829 RESID 20 (F): CA 62.546 62.546 58.222 4.324 RESID 20 (F): CB 38.697 38.697 39.553 -0.856 RESID 21 (T): N 109.220 109.220 113.789 -4.569 RESID 21 (T): C 174.203 174.203 175.352 -1.149 RESID 21 (T): CA 66.052 66.052 64.799 1.253 RESID 21 (T): CB 68.956 68.956 69.741 -0.785 RESID 22 (A): N 123.662 123.662 121.465 2.197 RESID 22 (A): C 179.488 179.488 175.879 3.609 RESID 22 (A): CA 54.847 54.847 52.032 2.815 RESID 22 (A): CB 17.801 17.801 17.178 0.623 RESID 23 (L): N 118.917 118.917 128.374 -9.457 RESID 23 (L): C 178.028 178.028 174.140 3.888 RESID 23 (L): CA 57.713 57.713 53.393 4.320 RESID 23 (L): CB 41.506 41.506 44.031 -2.525 RESID 23 (L): H 8.581 8.581 9.048 -0.467 RESID 24 (A): N 119.931 119.931 131.015 -11.084 RESID 24 (A): C 180.617 180.617 175.818 4.799 RESID 24 (A): CA 55.350 55.350 49.401 5.949 RESID 24 (A): CB 17.583 17.583 21.823 -4.239 RESID 25 (L): N 119.691 119.691 126.830 -7.139 RESID 25 (L): C 178.752 178.752 175.549 3.203 RESID 25 (L): CA 58.078 58.078 53.010 5.069 RESID 25 (L): CB 43.597 43.597 42.023 1.574 RESID 25 (L): H 9.179 9.179 7.894 1.285 RESID 26 (E): N 119.651 119.651 122.252 -2.601 RESID 26 (E): C 179.334 179.334 174.287 5.047 RESID 26 (E): CA 59.584 59.584 53.518 6.066 RESID 26 (E): CB 27.202 27.202 32.143 -4.941 RESID 27 (L): N 119.661 119.661 119.397 0.264 RESID 27 (L): C 177.377 177.377 172.614 4.763 RESID 27 (L): CA 57.887 57.887 53.885 4.002 RESID 27 (L): CB 41.591 41.591 43.095 -1.504 RESID 27 (L): H 9.410 9.410 8.377 1.033 RESID 28 (T): N 118.484 118.484 120.372 -1.888 RESID 28 (T): C 175.898 175.898 172.384 3.514 RESID 28 (T): CA 67.459 67.459 59.605 7.854 RESID 28 (T): CB 67.948 67.948 65.458 2.490 RESID 29 (A): N 122.643 122.643 125.664 -3.021 RESID 29 (A): C 179.717 179.717 176.811 2.906 RESID 29 (A): CA 55.919 55.919 53.760 2.159 RESID 29 (A): CB 16.837 16.837 20.691 -3.854 RESID 29 (A): H 8.302 8.302 7.109 1.193 RESID 30 (L): N 117.408 117.408 120.754 -3.346 RESID 30 (L): C 178.143 178.143 174.782 3.361 RESID 30 (L): CA 57.384 57.384 54.130 3.255 RESID 30 (L): CB 41.679 41.679 41.149 0.530 RESID 30 (L): H 8.412 8.412 8.542 -0.130 RESID 31 (W): C 179.053 179.053 176.367 2.686 RESID 31 (W): CA 59.005 59.005 58.548 0.457 RESID 31 (W): CB 28.142 28.142 29.539 -1.397 RESID 32 (F): N 119.195 119.195 126.406 -7.211 RESID 32 (F): C 177.770 177.770 177.010 0.760 RESID 32 (F): CA 61.557 61.557 61.846 -0.289 RESID 32 (F): CB 38.384 38.384 38.351 0.033 RESID 32 (F): H 9.374 9.374 8.104 1.270 RESID 33 (Q): C 177.477 177.477 177.089 0.388 RESID 33 (Q): CA 56.613 56.613 58.404 -1.791 RESID 33 (Q): CB 29.433 29.433 26.932 2.501 RESID 34 (H): N 115.948 115.948 115.294 0.654 RESID 34 (H): C 175.548 175.548 177.265 -1.717 RESID 34 (H): CA 58.733 58.733 56.972 1.760 RESID 34 (H): CB 32.084 32.084 27.804 4.280 RESID 34 (H): H 9.621 9.621 7.457 2.164 RESID 35 (V): N 116.902 116.902 119.315 -2.413 RESID 35 (V): C 177.853 177.853 177.804 0.049 RESID 35 (V): CA 64.075 64.075 64.877 -0.803 RESID 35 (V): CB 30.626 30.626 30.966 -0.340 RESID 36 (M): N 114.145 114.145 117.864 -3.719 RESID 36 (M): C 175.905 175.905 177.231 -1.326 RESID 36 (M): CA 60.013 60.013 56.935 3.078 RESID 36 (M): CB 38.594 38.594 37.653 0.941 RESID 36 (M): H 7.605 7.605 8.943 -1.338 RESID 37 (L): N 111.740 111.740 121.103 -9.363 RESID 37 (L): C 177.937 177.937 177.546 0.391 RESID 37 (L): CA 58.356 58.356 57.810 0.546 RESID 37 (L): CB 28.114 28.114 30.043 -1.929 RESID 37 (L): H 7.121 7.121 8.048 -0.927 RESID 38 (L): N 119.304 119.304 120.213 -0.909 RESID 38 (L): C 176.457 176.457 177.710 -1.253 RESID 38 (L): CA 59.519 59.519 58.704 0.815 RESID 38 (L): CB 30.795 30.795 29.977 0.818 RESID 39 (K): N 121.418 121.418 120.047 1.371 RESID 39 (K): C 176.790 176.790 177.696 -0.906 RESID 39 (K): CA 57.471 57.471 59.912 -2.441 RESID 39 (K): CB 32.650 32.650 32.228 0.422 RESID 39 (K): H 9.359 9.359 8.171 1.188 RESID 40 (P): N 114.948 114.948 117.763 -2.815 RESID 40 (P): C 176.162 176.162 176.313 -0.151 RESID 40 (P): CA 60.451 60.451 63.362 -2.911 RESID 40 (P): CB 42.058 42.058 41.917 0.141 RESID 41 (H): N 120.229 120.229 114.367 5.862 RESID 42 (V): N 118.166 118.166 119.675 -1.509 RESID 42 (V): C 179.261 179.261 176.763 2.498 RESID 42 (V): CA 67.223 67.223 65.542 1.681 RESID 42 (V): CB 30.941 30.941 31.630 -0.688 RESID 43 (L): N 115.946 115.946 120.809 -4.863 RESID 43 (L): C 178.293 178.293 178.454 -0.161 RESID 43 (L): CA 57.129 57.129 58.786 -1.657 RESID 43 (L): CB 41.030 41.030 41.522 -0.492 RESID 44 (C): N 115.006 115.006 117.314 -2.308 RESID 44 (C): C 177.484 177.484 175.654 1.830 RESID 44 (C): CA 59.760 59.760 61.555 -1.795 RESID 44 (C): CB 30.651 30.651 27.303 3.348 RESID 44 (C): H 7.683 7.683 8.529 -0.846 RESID 45 (I): N 119.384 119.384 119.374 0.010 RESID 45 (I): C 179.575 179.575 178.932 0.643 RESID 45 (I): CA 62.068 62.068 63.505 -1.437 RESID 45 (I): CB 33.583 33.583 39.310 -5.727 RESID 46 (Y): N 120.126 120.126 119.356 0.770 RESID 46 (Y): C 178.397 178.397 177.392 1.005 RESID 46 (Y): CA 59.129 59.129 61.798 -2.670 RESID 46 (Y): CB 35.347 35.347 38.370 -3.023 RESID 46 (Y): H 8.958 8.958 8.714 0.244 RESID 47 (E): N 121.779 121.779 118.785 2.994 RESID 47 (E): C 179.907 179.907 177.484 2.423 RESID 47 (E): CA 57.985 57.985 59.176 -1.191 RESID 47 (E): CB 27.290 27.290 29.428 -2.138 RESID 47 (E): H 9.681 9.681 8.053 1.628 RESID 48 (R): N 119.188 119.188 116.354 2.834 RESID 48 (R): C 181.638 181.638 177.209 4.429 RESID 48 (R): CA 60.299 60.299 57.838 2.461 RESID 48 (R): CB 30.167 30.167 30.522 -0.355 RESID 48 (R): H 9.213 9.213 7.446 1.767 RESID 49 (V): N 121.326 121.326 120.893 0.433 RESID 49 (V): C 177.326 177.326 175.090 2.236 RESID 49 (V): CA 66.624 66.624 61.106 5.518 RESID 49 (V): CB 31.280 31.280 30.756 0.524 RESID 50 (A): N 122.955 122.955 128.866 -5.911 RESID 50 (A): C 179.594 179.594 177.057 2.537 RESID 50 (A): CA 55.902 55.902 50.708 5.194 RESID 50 (A): CB 16.623 16.623 19.405 -2.782 RESID 51 (L): C 177.990 177.990 176.495 1.495 RESID 51 (L): CA 57.285 57.285 55.957 1.328 RESID 51 (L): CB 41.369 41.369 42.700 -1.331 RESID 52 (F): N 122.707 122.707 117.280 5.427 RESID 52 (F): C 179.142 179.142 175.500 3.642 RESID 52 (F): CA 62.518 62.518 58.407 4.111 RESID 52 (F): CB 38.538 38.538 40.076 -1.538 RESID 52 (F): H 8.863 8.863 8.150 0.713 RESID 53 (G): N 110.801 110.801 108.886 1.915 RESID 53 (G): C 175.378 175.378 173.369 2.009 RESID 53 (G): CA 48.024 48.024 44.761 3.264 RESID 53 (G): H 9.027 9.027 8.095 0.932 RESID 54 (V): N 121.926 121.926 119.389 2.537 RESID 54 (V): C 177.035 177.035 175.400 1.635 RESID 54 (V): CA 67.448 67.448 60.903 6.545 RESID 54 (V): CB 31.246 31.246 33.403 -2.157 RESID 54 (V): H 7.948 7.948 7.860 0.088 RESID 55 (L): N 119.894 119.894 127.632 -7.738 RESID 55 (L): C 178.175 178.175 176.396 1.779 RESID 55 (L): CA 58.490 58.490 54.751 3.739 RESID 55 (L): CB 42.145 42.145 43.088 -0.943 RESID 55 (L): H 8.646 8.646 8.343 0.303 RESID 56 (G): N 106.262 106.262 114.806 -8.544 RESID 56 (G): C 174.618 174.618 174.296 0.322 RESID 56 (G): CA 47.533 47.533 45.941 1.592 RESID 57 (A): N 123.002 123.002 131.740 -8.738 RESID 57 (A): C 178.688 178.688 176.014 2.674 RESID 57 (A): CA 55.548 55.548 51.890 3.658 RESID 57 (A): CB 18.065 18.065 20.438 -2.373 RESID 58 (A): N 118.866 118.866 130.600 -11.734 RESID 58 (A): C 179.348 179.348 176.517 2.831 RESID 58 (A): CA 54.763 54.763 51.289 3.474 RESID 58 (A): CB 17.898 17.898 20.948 -3.050 RESID 58 (A): H 8.674 8.674 8.855 -0.181 RESID 59 (L): N 115.384 115.384 125.940 -10.556 RESID 59 (L): C 177.654 177.654 176.340 1.314 RESID 59 (L): CA 57.387 57.387 51.581 5.806 RESID 59 (L): CB 41.209 41.209 42.847 -1.638 RESID 60 (I): N 116.140 116.140 127.131 -10.991 RESID 60 (I): C 180.024 180.024 175.520 4.504 RESID 60 (I): CA 64.263 64.263 59.175 5.088 RESID 60 (I): CB 37.240 37.240 39.681 -2.441 RESID 61 (G): N 110.127 110.127 110.729 -0.602 RESID 61 (G): C 173.716 173.716 173.097 0.619 RESID 61 (G): CA 45.617 45.617 42.543 3.074 RESID 61 (G): CB 34.334 34.334 34.920 -0.586 RESID 61 (G): H 9.046 9.046 8.455 0.591 RESID 62 (A): N 118.949 118.949 124.219 -5.270 RESID 62 (A): C 176.192 176.192 176.889 -0.697 RESID 62 (A): CA 53.268 53.268 51.652 1.616 RESID 62 (A): CB 19.138 19.138 20.661 -1.523 RESID 62 (A): H 8.066 8.066 8.219 -0.153 RESID 63 (I): N 116.800 116.800 117.962 -1.162 RESID 63 (I): CA 66.739 66.739 60.988 5.751 RESID 63 (I): CB 37.947 37.947 38.328 -0.381 RESID 64 (A): N 123.957 123.957 125.466 -1.509 RESID 64 (A): CA 52.934 52.934 52.040 0.894 RESID 64 (A): CB 19.428 19.428 20.487 -1.059 RESID 65 (P): N 128.226 128.226 139.283 -11.057 RESID 65 (P): CA 65.350 65.350 61.947 3.403 RESID 66 (K): N 116.618 116.618 121.099 -4.481 RESID 66 (K): C 177.500 177.500 176.290 1.210 RESID 66 (K): CA 56.547 56.547 57.089 -0.542 RESID 67 (T): N 128.179 128.179 121.080 7.099 RESID 67 (T): C 177.906 177.906 178.277 -0.371 RESID 67 (T): CA 60.452 60.452 64.650 -4.198 RESID 67 (T): CB 69.948 69.948 68.531 1.417 RESID 68 (P): N 129.713 129.713 136.252 -6.539 RESID 68 (P): C 177.070 177.070 179.079 -2.009 RESID 68 (P): CA 63.315 63.315 66.191 -2.876 RESID 68 (P): CB 32.458 32.458 31.517 0.941 RESID 69 (L): N 121.517 121.517 118.682 2.835 RESID 69 (L): C 179.448 179.448 177.959 1.489 RESID 69 (L): CA 57.389 57.389 56.924 0.465 RESID 69 (L): H 8.882 8.882 7.942 0.940 RESID 70 (R): N 114.028 114.028 122.298 -8.270 RESID 70 (R): C 177.925 177.925 178.823 -0.898 RESID 70 (R): CA 58.429 58.429 58.993 -0.564 RESID 70 (R): CB 29.391 29.391 29.902 -0.511 RESID 70 (R): H 8.202 8.202 7.542 0.660 RESID 71 (Y): N 121.740 121.740 120.132 1.608 RESID 71 (Y): CA 57.374 57.374 61.694 -4.320 RESID 71 (Y): H 8.136 8.136 8.425 -0.289 RESID 72 (V): N 118.416 118.416 119.035 -0.619 RESID 72 (V): C 177.702 177.702 177.787 -0.085 RESID 72 (V): CA 66.098 66.098 65.986 0.113 RESID 72 (V): CB 31.343 31.343 31.468 -0.126 RESID 73 (A): N 120.283 120.283 122.693 -2.410 RESID 73 (A): C 179.763 179.763 179.814 -0.051 RESID 73 (A): CA 55.785 55.785 56.316 -0.531 RESID 73 (A): CB 19.265 19.265 17.787 1.478 RESID 73 (A): H 9.015 9.015 7.536 1.479 RESID 74 (M): N 115.547 115.547 121.949 -6.402 RESID 74 (M): C 177.223 177.223 178.699 -1.476 RESID 74 (M): CA 61.023 61.023 58.231 2.792 RESID 74 (M): CB 33.777 33.777 31.603 2.174 RESID 74 (M): H 8.163 8.163 7.571 0.592 RESID 75 (V): N 118.690 118.690 121.216 -2.526 RESID 75 (V): C 177.166 177.166 177.739 -0.573 RESID 75 (V): CA 67.581 67.581 65.182 2.399 RESID 75 (V): CB 31.408 31.408 30.910 0.498 RESID 75 (V): H 7.554 7.554 8.210 -0.656 RESID 76 (I): N 118.959 118.959 119.497 -0.538 RESID 76 (I): C 178.680 178.680 177.585 1.095 RESID 76 (I): CA 65.839 65.839 64.482 1.357 RESID 76 (I): CB 38.414 38.414 38.743 -0.329 RESID 77 (W): N 125.440 125.440 120.737 4.703 RESID 77 (W): C 177.153 177.153 178.354 -1.201 RESID 77 (W): CA 58.779 58.779 60.447 -1.668 RESID 77 (W): CB 30.494 30.494 28.712 1.782 RESID 77 (W): H 9.515 9.515 8.613 0.902 RESID 78 (L): N 118.968 118.968 120.514 -1.546 RESID 78 (L): C 178.381 178.381 178.901 -0.520 RESID 78 (L): CA 58.041 58.041 58.992 -0.952 RESID 78 (L): CB 43.807 43.807 40.704 3.103 RESID 78 (L): H 9.367 9.367 8.524 0.843 RESID 79 (Y): N 118.181 118.181 119.500 -1.319 RESID 79 (Y): C 176.777 176.777 177.916 -1.139 RESID 79 (Y): CA 62.849 62.849 61.105 1.744 RESID 79 (Y): CB 17.827 17.827 18.165 -0.338 RESID 80 (S): N 114.286 114.286 114.323 -0.037 RESID 80 (S): C 175.943 175.943 176.643 -0.700 RESID 80 (S): CA 63.515 63.515 61.471 2.044 RESID 80 (S): CB 63.941 63.941 63.203 0.738 RESID 81 (A): N 121.070 121.070 121.701 -0.631 RESID 81 (A): C 178.208 178.208 179.285 -1.077 RESID 81 (A): CA 55.224 55.224 54.686 0.538 RESID 81 (A): CB 17.897 17.897 18.630 -0.733 RESID 82 (F): N 117.560 117.560 116.319 1.241 RESID 82 (F): C 176.975 176.975 177.166 -0.191 RESID 82 (F): CA 62.132 62.132 58.123 4.009 RESID 82 (F): CB 38.497 38.497 38.412 0.085 RESID 83 (R): N 117.110 117.110 118.768 -1.658 RESID 83 (R): C 178.637 178.637 176.036 2.601 RESID 83 (R): CA 60.291 60.291 57.015 3.276 RESID 84 (G): N 105.915 105.915 108.602 -2.687 RESID 84 (G): C 177.091 177.091 174.577 2.514 RESID 84 (G): CA 46.128 46.128 43.116 3.012 RESID 84 (G): CB 31.652 31.652 32.652 -1.000 RESID 85 (V): N 124.985 124.985 121.276 3.709 RESID 85 (V): C 176.387 176.387 177.039 -0.652 RESID 85 (V): CA 66.960 66.960 65.727 1.233 RESID 85 (V): CB 31.066 31.066 30.829 0.236 RESID 86 (Q): N 116.522 116.522 117.706 -1.184 RESID 86 (Q): C 179.586 179.586 177.889 1.697 RESID 86 (Q): CA 59.505 59.505 58.897 0.608 RESID 86 (Q): CB 28.762 28.762 28.036 0.726 RESID 87 (L): N 121.211 121.211 119.687 1.524 RESID 87 (L): C 178.396 178.396 178.521 -0.125 RESID 87 (L): CA 57.847 57.847 57.019 0.828 RESID 87 (L): CB 41.924 41.924 42.313 -0.389 RESID 87 (L): H 8.955 8.955 7.504 1.451 RESID 88 (T): N 108.251 108.251 108.138 0.113 RESID 88 (T): C 180.013 180.013 175.973 4.040 RESID 88 (T): CA 65.112 65.112 63.303 1.809 RESID 88 (T): CB 68.805 68.805 68.707 0.098 RESID 88 (T): H 8.764 8.764 7.711 1.053 RESID 89 (Y): N 127.947 127.947 124.054 3.893 RESID 89 (Y): C 177.244 177.244 177.357 -0.113 RESID 89 (Y): CA 69.353 69.353 66.271 3.082 RESID 89 (Y): CB 69.631 69.631 67.577 2.054 RESID 89 (Y): H 9.868 9.868 8.457 1.411 RESID 90 (E): N 121.163 121.163 119.559 1.604 RESID 90 (E): C 178.671 178.671 176.557 2.114 RESID 90 (E): CA 69.346 69.346 67.659 1.687 RESID 90 (E): CB 28.903 28.903 28.728 0.175 RESID 90 (E): H 8.515 8.515 8.719 -0.204 RESID 91 (H): C 177.605 177.605 177.235 0.370 RESID 91 (H): CA 57.085 57.085 59.245 -2.160 RESID 91 (H): CB 34.128 34.128 29.254 4.874 RESID 92 (T): N 115.463 115.463 112.598 2.865 RESID 92 (T): C 176.189 176.189 175.873 0.316 RESID 92 (T): CA 67.058 67.058 65.400 1.658 RESID 92 (T): CB 68.564 68.564 68.357 0.207 RESID 92 (T): H 9.550 9.550 8.414 1.136 RESID 93 (M): N 117.153 117.153 118.276 -1.123 RESID 93 (M): C 176.972 176.972 178.451 -1.479 RESID 93 (M): CA 62.369 62.369 58.634 3.735 RESID 93 (M): CB 33.515 33.515 31.489 2.026 RESID 94 (L): N 117.981 117.981 120.269 -2.288 RESID 94 (L): C 180.455 180.455 179.192 1.263 RESID 94 (L): CA 57.489 57.489 57.806 -0.317 RESID 94 (L): CB 41.432 41.432 41.772 -0.340 RESID 94 (L): H 8.497 8.497 8.808 -0.311 RESID 95 (Q): N 108.267 108.267 108.703 -0.436 RESID 95 (Q): C 178.331 178.331 178.053 0.278 RESID 95 (Q): CA 57.604 57.604 57.346 0.258 RESID 96 (L): N 118.174 118.174 123.055 -4.881 RESID 96 (L): C 177.842 177.842 177.581 0.261 RESID 96 (L): CA 57.747 57.747 57.714 0.033 RESID 96 (L): CB 41.721 41.721 41.753 -0.032 RESID 97 (Y): N 117.359 117.359 115.864 1.495 RESID 97 (Y): CA 57.581 57.581 58.998 -1.417 RESID 97 (Y): H 8.485 8.485 7.416 1.069 RESID 98 (P): N 130.765 130.765 135.286 -4.521 RESID 98 (P): C 177.255 177.255 178.092 -0.837 RESID 98 (P): CA 63.847 63.847 64.934 -1.087 RESID 98 (P): CB 34.331 34.331 32.616 1.715 RESID 99 (S): N 107.448 107.448 111.490 -4.042 RESID 99 (S): C 175.602 175.602 175.138 0.464 RESID 99 (S): CA 58.145 58.145 59.257 -1.112 RESID 99 (S): CB 64.506 64.506 63.124 1.381 RESID 100 (P): N 130.137 130.137 131.944 -1.807 RESID 100 (P): C 175.374 175.374 175.128 0.246 RESID 100 (P): CA 57.323 57.323 57.099 0.224 RESID 100 (P): CB 25.642 25.642 25.982 -0.340 RESID 101 (F): N 106.084 106.084 112.278 -6.194 RESID 101 (F): C 174.992 174.992 174.973 0.019 RESID 101 (F): CA 60.852 60.852 61.913 -1.061 RESID 101 (F): CB 68.768 68.768 69.624 -0.856 RESID 102 (A): N 120.614 120.614 121.770 -1.156 RESID 102 (A): C 176.810 176.810 176.109 0.701 RESID 102 (A): CA 54.355 54.355 49.635 4.721 RESID 102 (A): CB 37.018 37.018 35.812 1.206 RESID 102 (A): H 7.383 7.383 7.814 -0.431 RESID 103 (T): N 112.507 112.507 120.038 -7.531 RESID 103 (T): C 175.666 175.666 174.405 1.261 RESID 103 (T): CA 59.838 59.838 62.767 -2.929 RESID 103 (T): CB 67.623 67.623 70.452 -2.829 RESID 103 (T): H 9.278 9.278 7.950 1.328 RESID 104 (C): N 122.754 122.754 117.034 5.720 RESID 104 (C): C 174.474 174.474 175.519 -1.045 RESID 104 (C): CA 64.988 64.988 56.940 8.048 RESID 104 (C): CB 42.988 42.988 30.796 12.192 RESID 104 (C): H 9.934 9.934 7.815 2.119 RESID 105 (D): N 121.350 121.350 123.007 -1.657 RESID 105 (D): C 180.866 180.866 179.862 1.004 RESID 105 (D): CA 55.287 55.287 55.327 -0.040 RESID 105 (D): CB 41.030 41.030 39.930 1.100 RESID 105 (D): H 8.153 8.153 9.191 -1.038 RESID 106 (S): N 116.173 116.173 113.918 2.255 RESID 106 (S): C 176.320 176.320 176.407 -0.087 RESID 106 (S): CA 61.508 61.508 61.152 0.356 RESID 106 (S): CB 62.253 62.253 62.779 -0.526 RESID 107 (D): N 120.364 120.364 123.268 -2.904 RESID 107 (D): C 179.072 179.072 178.191 0.881 RESID 107 (D): CA 57.042 57.042 56.892 0.150 RESID 107 (D): CB 42.412 42.412 39.868 2.543 RESID 108 (V): N 112.506 112.506 120.887 -8.381 RESID 108 (V): C 175.472 175.472 177.683 -2.211 RESID 108 (V): CA 61.483 61.483 65.305 -3.822 RESID 108 (V): CB 32.076 32.076 31.731 0.345 RESID 109 (R): N 112.150 112.150 120.004 -7.854 RESID 109 (R): C 177.635 177.635 178.017 -0.382 RESID 109 (R): CA 59.172 59.172 59.872 -0.700 RESID 109 (R): CB 29.905 29.905 30.058 -0.153 RESID 110 (F): N 116.511 116.511 118.513 -2.002 RESID 110 (F): C 179.316 179.316 178.419 0.897 RESID 110 (F): CA 58.681 58.681 61.284 -2.603 RESID 110 (F): CB 40.215 40.215 40.387 -0.172 RESID 111 (P): N 120.286 120.286 117.389 2.897 RESID 111 (P): C 179.304 179.304 177.774 1.530 RESID 111 (P): CA 65.848 65.848 66.488 -0.640 RESID 111 (P): CB 30.872 30.872 30.994 -0.122 RESID 112 (E): N 120.494 120.494 119.214 1.280 RESID 112 (E): C 177.165 177.165 178.441 -1.276 RESID 112 (E): CA 62.047 62.047 62.864 -0.817 RESID 112 (E): CB 38.096 38.096 38.229 -0.133 RESID 113 (W): N 111.820 111.820 121.302 -9.482 RESID 113 (W): C 182.291 182.291 178.637 3.654 RESID 113 (W): CA 53.381 53.381 59.795 -6.414 RESID 113 (W): CB 37.944 37.944 38.042 -0.098 RESID 113 (W): H 9.706 9.706 7.724 1.982 RESID 114 (L): N 120.388 120.388 118.456 1.932 RESID 114 (L): C 176.327 176.327 176.724 -0.397 RESID 114 (L): CA 55.589 55.589 55.269 0.320 RESID 114 (L): CB 41.351 41.351 41.650 -0.299 RESID 115 (P): N 120.917 120.917 119.624 1.293 RESID 115 (P): C 177.056 177.056 177.422 -0.366 RESID 115 (P): CA 61.148 61.148 63.836 -2.688 RESID 115 (P): CB 30.280 30.280 31.939 -1.659 RESID 116 (L): N 105.688 105.688 104.261 1.427 RESID 116 (L): C 178.163 178.163 176.011 2.152 RESID 116 (L): CA 58.746 58.746 54.297 4.449 RESID 117 (D): N 116.302 116.302 123.139 -6.837 RESID 117 (D): C 177.528 177.528 175.121 2.407 RESID 117 (D): CA 61.019 61.019 59.875 1.144 RESID 117 (D): CB 41.252 41.252 42.503 -1.251 RESID 118 (K): N 118.983 118.983 128.280 -9.297 RESID 118 (K): C 179.230 179.230 178.229 1.001 RESID 118 (K): CA 56.847 56.847 56.958 -0.111 RESID 118 (K): CB 32.664 32.664 33.157 -0.493 RESID 118 (K): H 7.538 7.538 8.083 -0.545 RESID 119 (W): N 113.575 113.575 110.100 3.475 RESID 119 (W): C 177.867 177.867 177.763 0.104 RESID 119 (W): CA 48.279 48.279 47.315 0.964 RESID 120 (V): N 113.149 113.149 120.499 -7.350 RESID 120 (V): C 180.058 180.058 179.145 0.913 RESID 120 (V): CA 58.651 58.651 65.290 -6.638 RESID 120 (V): CB 31.821 31.821 30.666 1.155 RESID 120 (V): H 8.936 8.936 8.757 0.179 RESID 121 (P): N 120.950 120.950 119.710 1.240 RESID 121 (P): C 178.888 178.888 179.569 -0.681 RESID 121 (P): CA 65.185 65.185 66.088 -0.903 RESID 121 (P): CB 31.781 31.781 31.257 0.524 RESID 122 (Q): N 116.304 116.304 120.188 -3.884 RESID 122 (Q): C 174.326 174.326 177.768 -3.442 RESID 122 (Q): CA 58.463 58.463 59.292 -0.829 RESID 122 (Q): CB 38.077 38.077 38.736 -0.659 RESID 122 (Q): H 9.809 9.809 7.847 1.962 RESID 123 (V): N 113.254 113.254 118.924 -5.670 RESID 123 (V): C 175.777 175.777 178.291 -2.514 RESID 123 (V): CA 61.689 61.689 65.598 -3.909 RESID 123 (V): CB 35.373 35.373 31.131 4.242 RESID 123 (V): H 8.219 8.219 8.612 -0.393 RESID 124 (F): N 112.242 112.242 119.098 -6.856 RESID 124 (F): C 172.759 172.759 177.160 -4.401 RESID 124 (F): CA 54.716 54.716 54.792 -0.076 RESID 124 (F): CB 39.318 39.318 38.701 0.617 RESID 125 (V): N 115.233 115.233 116.309 -1.076 RESID 125 (V): C 177.034 177.034 177.887 -0.853 RESID 125 (V): CA 61.950 61.950 63.390 -1.440 RESID 125 (V): CB 33.376 33.376 31.173 2.203 RESID 125 (V): H 7.799 7.799 7.570 0.229 RESID 126 (A): N 130.709 130.709 121.633 9.076 RESID 126 (A): C 175.920 175.920 176.829 -0.909 RESID 126 (A): CA 54.493 54.493 55.224 -0.731 RESID 126 (A): CB 17.215 17.215 19.039 -1.824 RESID 126 (A): H 9.014 9.014 7.727 1.287 RESID 127 (N): N 110.735 110.735 112.152 -1.417 RESID 127 (N): C 174.765 174.765 174.460 0.305 RESID 127 (N): CA 53.439 53.439 51.825 1.615 RESID 127 (N): CB 40.322 40.322 38.342 1.980 RESID 128 (S): N 116.473 116.473 115.826 0.647 RESID 128 (S): C 180.211 180.211 175.591 4.620 RESID 128 (S): CA 59.245 59.245 57.473 1.772 RESID 128 (S): CB 65.657 65.657 63.703 1.954 RESID 129 (F): N 123.909 123.909 117.965 5.944 RESID 129 (F): C 178.812 178.812 177.554 1.258 RESID 129 (F): CA 61.696 61.696 60.194 1.502 RESID 129 (F): CB 38.085 38.085 37.871 0.214 RESID 130 (V): N 120.105 120.105 117.504 2.601 RESID 130 (V): C 176.103 176.103 177.738 -1.635 RESID 130 (V): CA 67.485 67.485 66.027 1.458 RESID 130 (V): CB 30.323 30.323 30.886 -0.563 RESID 131 (V): N 120.839 120.839 121.633 -0.794 RESID 131 (V): C 177.627 177.627 177.011 0.616 RESID 131 (V): CA 67.222 67.222 65.894 1.328 RESID 131 (V): CB 31.544 31.544 31.350 0.194 RESID 132 (K): N 120.348 120.348 119.756 0.592 RESID 132 (K): C 180.306 180.306 178.778 1.528 RESID 132 (K): CA 59.908 59.908 59.451 0.457 RESID 132 (K): CB 31.975 31.975 31.954 0.021 RESID 133 (S): N 115.295 115.295 116.178 -0.883 RESID 133 (S): C 176.530 176.530 176.410 0.120 RESID 133 (S): CA 61.239 61.239 62.051 -0.812 RESID 133 (S): CB 62.124 62.124 62.974 -0.849 RESID 134 (L): N 123.953 123.953 122.570 1.383 RESID 134 (L): C 181.408 181.408 178.963 2.445 RESID 134 (L): CA 57.670 57.670 57.928 -0.258 RESID 134 (L): CB 44.198 44.198 40.994 3.204 RESID 135 (V): N 123.264 123.264 119.424 3.840 RESID 135 (V): C 177.105 177.105 177.886 -0.781 RESID 135 (V): CA 69.046 69.046 66.844 2.202 RESID 135 (V): CB 31.486 31.486 30.906 0.580 RESID 136 (A): N 121.161 121.161 121.644 -0.483 RESID 136 (A): C 182.426 182.426 179.883 2.543 RESID 136 (A): CA 54.860 54.860 54.563 0.297 RESID 136 (A): CB 18.013 18.013 18.567 -0.554 RESID 137 (Q): N 120.951 120.951 118.774 2.177 RESID 137 (Q): CA 54.869 54.869 59.691 -4.822 RESID 138 (Q): N 118.674 118.674 118.601 0.073 RESID 138 (Q): C 179.523 179.523 178.479 1.044 RESID 138 (Q): CA 59.125 59.125 58.990 0.135 RESID 138 (Q): CB 29.586 29.586 28.353 1.233 RESID 139 (E): N 119.273 119.273 119.866 -0.593 RESID 139 (E): CA 59.656 59.656 59.864 -0.208 RESID 140 (K): C 177.845 177.845 178.718 -0.873 RESID 140 (K): CA 59.010 59.010 59.420 -0.410 RESID 140 (K): CB 29.843 29.843 32.287 -2.444 RESID 141 (A): N 119.796 119.796 122.314 -2.518 RESID 141 (A): C 180.881 180.881 179.548 1.333 RESID 141 (A): CA 54.711 54.711 55.212 -0.501 RESID 141 (A): CB 18.167 18.167 18.134 0.033 RESID 142 (M): N 119.724 119.724 120.376 -0.652 RESID 142 (M): C 179.578 179.578 179.345 0.233 RESID 142 (M): CA 56.442 56.442 58.127 -1.685 RESID 142 (M): CB 18.436 18.436 18.169 0.267 RESID 143 (P): N 117.173 117.173 120.302 -3.129 RESID 143 (P): C 178.821 178.821 179.780 -0.959 RESID 143 (P): CA 63.254 63.254 65.626 -2.372 RESID 143 (P): CB 17.946 17.946 18.172 -0.227 RESID 144 (Q): N 120.660 120.660 120.286 0.374 RESID 144 (Q): C 177.307 177.307 177.316 -0.009 RESID 144 (Q): CA 57.348 57.348 57.100 0.248 RESID 144 (Q): CB 40.145 40.145 41.202 -1.057 RESID 145 (W): N 120.795 120.795 116.986 3.809 RESID 145 (W): C 178.709 178.709 175.742 2.967 RESID 145 (W): CA 59.535 59.535 55.742 3.793 RESID 145 (W): CB 29.345 29.345 27.836 1.509 RESID 145 (W): H 8.386 8.386 7.828 0.558 RESID 146 (L): N 118.336 118.336 117.376 0.960 RESID 146 (L): C 177.115 177.115 175.852 1.263 RESID 146 (L): CA 57.793 57.793 55.578 2.215 RESID 146 (L): CB 41.616 41.616 39.361 2.255 RESID 146 (L): H 9.033 9.033 7.559 1.474 RESID 147 (L): N 123.772 123.772 119.060 4.712 RESID 147 (L): C 178.787 178.787 177.622 1.165 RESID 147 (L): CA 58.052 58.052 55.668 2.384 RESID 147 (L): CB 41.047 41.047 42.038 -0.991 RESID 147 (L): H 8.480 8.480 8.002 0.478 RESID 148 (G): N 104.457 104.457 115.874 -11.417 RESID 148 (G): C 174.667 174.667 174.666 0.001 RESID 148 (G): CA 48.102 48.102 45.407 2.695 RESID 148 (G): CB 31.985 31.985 30.238 1.747 RESID 149 (I): N 121.815 121.815 118.687 3.128 RESID 149 (I): C 177.725 177.725 174.470 3.255 RESID 149 (I): CA 65.997 65.997 60.824 5.173 RESID 150 (F): N 118.894 118.894 116.223 2.671 RESID 150 (F): C 178.929 178.929 173.318 5.611 RESID 150 (F): CA 63.591 63.591 54.392 9.199 RESID 150 (F): CB 38.417 38.417 41.709 -3.292 RESID 151 (I): C 177.347 177.347 174.898 2.449 RESID 151 (I): CA 66.478 66.478 60.539 5.939 RESID 151 (I): CB 37.302 37.302 38.325 -1.023 RESID 152 (A): N 122.855 122.855 126.428 -3.573 RESID 152 (A): C 179.165 179.165 175.303 3.862 RESID 152 (A): CA 56.272 56.272 51.881 4.391 RESID 152 (A): CB 17.993 17.993 22.929 -4.936 RESID 153 (Y): N 116.156 116.156 123.452 -7.296 RESID 153 (Y): C 179.682 179.682 174.277 5.405 RESID 153 (Y): CA 64.391 64.391 57.696 6.695 RESID 153 (Y): CB 39.553 39.553 40.049 -0.496 RESID 153 (Y): H 8.680 8.680 8.854 -0.174 RESID 154 (L): N 122.327 122.327 128.328 -6.001 RESID 154 (L): C 177.336 177.336 175.260 2.076 RESID 154 (L): CA 57.905 57.905 52.868 5.037 RESID 154 (L): CB 42.009 42.009 44.290 -2.281 RESID 155 (I): N 119.079 119.079 122.975 -3.896 RESID 155 (I): C 177.589 177.589 175.180 2.409 RESID 155 (I): CA 65.996 65.996 58.120 7.876 RESID 155 (I): CB 38.179 38.179 40.821 -2.642 RESID 156 (V): N 117.551 117.551 127.882 -10.331 RESID 156 (V): C 176.163 176.163 176.519 -0.356 RESID 156 (V): CA 67.664 67.664 63.060 4.604 RESID 156 (V): CB 31.694 31.694 29.696 1.998 RESID 157 (A): N 122.470 122.470 119.577 2.893 RESID 157 (A): C 179.076 179.076 177.188 1.888 RESID 157 (A): CA 54.803 54.803 53.152 1.651 RESID 158 (V): N 116.045 116.045 120.269 -4.224 RESID 158 (V): C 177.491 177.491 175.359 2.132 RESID 158 (V): CA 67.160 67.160 61.837 5.323 RESID 158 (V): CB 31.331 31.331 32.756 -1.425 RESID 159 (L): N 116.776 116.776 117.910 -1.134 RESID 159 (L): C 178.312 178.312 175.535 2.777 RESID 159 (L): CA 57.443 57.443 52.645 4.798 RESID 159 (L): CB 41.567 41.567 42.965 -1.398 RESID 160 (V): N 118.890 118.890 122.099 -3.209 RESID 160 (V): C 177.508 177.508 174.015 3.493 RESID 160 (V): CA 67.366 67.366 60.850 6.516 RESID 160 (V): CB 31.106 31.106 35.828 -4.722 RESID 161 (V): N 118.360 118.360 121.815 -3.455 RESID 161 (V): C 176.607 176.607 173.260 3.347 RESID 161 (V): CA 67.614 67.614 63.224 4.390 RESID 161 (V): CB 31.646 31.646 31.195 0.451 RESID 162 (I): C 176.885 176.885 174.629 2.256 RESID 162 (I): CA 63.409 63.409 60.464 2.945 RESID 162 (I): CB 39.685 39.685 37.722 1.963 RESID 163 (P): C 177.398 177.398 178.460 -1.062 RESID 163 (P): CA 64.732 64.732 65.738 -1.006 RESID 163 (P): CB 32.493 32.493 31.683 0.810 RESID 164 (Q): N 114.777 114.777 114.526 0.251 RESID 164 (Q): C 177.218 177.218 177.755 -0.537 RESID 164 (Q): CA 57.995 57.995 57.933 0.062 RESID 164 (Q): CB 28.038 28.038 27.580 0.458 RESID 165 (G): N 107.175 107.175 104.902 2.273 RESID 165 (G): C 173.642 173.642 174.579 -0.937 RESID 165 (G): CA 44.706 44.706 44.775 -0.069 RESID 166 (M): N 119.510 119.510 121.673 -2.163 RESID 166 (M): C 174.100 174.100 175.381 -1.281 RESID 166 (M): CA 54.578 54.578 54.675 -0.097 RESID 166 (M): CB 34.471 34.471 30.834 3.637 RESID 167 (D): N 121.066 121.066 124.036 -2.970 RESID 167 (D): CA 54.435 54.435 57.217 -2.782 RESID 167 (D): CB 40.492 40.492 40.498 -0.006 RESID 168 (T): CA 61.175 61.175 63.890 -2.715 RESID 168 (T): CB 68.956 68.956 68.167 0.789 RESID 169 (S): C 174.428 174.428 173.714 0.714 RESID 169 (S): CA 61.190 61.190 58.928 2.263 RESID 169 (S): CB 63.421 63.421 63.214 0.207 RESID 170 (N): CA 52.129 52.129 52.147 -0.018 RESID 171 (M): C 177.729 177.729 176.539 1.190 RESID 171 (M): CB 32.811 32.811 31.942 0.869 RESID 173 (V): CA 65.661 65.661 65.431 0.230 RESID 173 (V): CB 32.158 32.158 31.281 0.877 RESID 174 (F): N 121.584 121.584 120.616 0.968 RESID 174 (F): C 176.238 176.238 176.729 -0.491 RESID 174 (F): CA 61.804 61.804 61.079 0.725 RESID 175 (V): N 116.918 116.918 119.933 -3.015 RESID 175 (V): C 177.616 177.616 177.856 -0.240 RESID 175 (V): CA 66.956 66.956 66.189 0.767 RESID 175 (V): CB 31.906 31.906 31.413 0.493 RESID 176 (Q): N 116.676 116.676 118.474 -1.798 RESID 176 (Q): C 178.340 178.340 178.229 0.111 RESID 176 (Q): CA 58.807 58.807 58.935 -0.128 RESID 176 (Q): CB 28.236 28.236 28.113 0.123 RESID 177 (Q): N 119.180 119.180 120.185 -1.005 RESID 177 (Q): C 179.958 179.958 178.587 1.371 RESID 177 (Q): CA 59.286 59.286 58.954 0.332 RESID 177 (Q): CB 28.165 28.165 28.463 -0.298 RESID 178 (Y): N 126.471 126.471 119.632 6.839 RESID 178 (Y): C 177.933 177.933 176.962 0.971 RESID 178 (Y): CA 61.885 61.885 61.064 0.821 RESID 178 (Y): CB 38.203 38.203 38.056 0.147 RESID 179 (A): N 121.844 121.844 121.726 0.118 RESID 179 (A): C 179.685 179.685 178.633 1.052 RESID 179 (A): CA 55.382 55.382 54.752 0.630 RESID 179 (A): CB 18.371 18.371 18.742 -0.371 RESID 180 (D): N 118.657 118.657 118.571 0.086 RESID 180 (D): C 179.654 179.654 178.529 1.125 RESID 180 (D): CA 57.389 57.389 57.647 -0.258 RESID 180 (D): CB 39.949 39.949 39.563 0.386 RESID 181 (T): N 120.217 120.217 117.011 3.206 RESID 181 (T): C 176.448 176.448 176.504 -0.056 RESID 181 (T): CA 67.123 67.123 66.387 0.736 RESID 181 (T): CB 68.724 68.724 68.957 -0.233 RESID 182 (V): N 121.541 121.541 120.483 1.058 RESID 182 (V): C 177.396 177.396 177.510 -0.114 RESID 182 (V): CA 67.577 67.577 65.701 1.876 RESID 182 (V): CB 30.626 30.626 30.644 -0.018 RESID 183 (K): N 120.981 120.981 121.053 -0.072 RESID 183 (K): CA 54.826 54.826 59.449 -4.623 RESID 184 (Y): N 120.095 120.095 120.659 -0.564 RESID 184 (Y): C 177.788 177.788 178.355 -0.567 RESID 184 (Y): CA 60.518 60.518 60.820 -0.302 RESID 185 (L): N 118.050 118.050 118.751 -0.701 RESID 185 (L): C 179.374 179.374 179.362 0.012 RESID 185 (L): CA 56.589 56.589 56.727 -0.138 RESID 185 (L): CB 42.204 42.204 40.726 1.478 RESID 186 (S): N 114.893 114.893 116.227 -1.334 RESID 186 (S): C 175.685 175.685 175.190 0.495 RESID 186 (S): CA 61.778 61.778 61.130 0.648 RESID 186 (S): CB 62.664 62.664 62.954 -0.290 RESID 187 (E): N 119.305 119.305 117.591 1.714 RESID 187 (E): CA 56.096 56.096 53.931 2.165 RESID 187 (E): CB 30.228 30.228 29.088 1.140 N HA C CA CB H RESID 3 (Y): 1.657 ----- 1.697 -0.313 2.264 ----- RESID 4 (E): -10.545 ----- 0.120 -0.529 0.022 ----- RESID 5 (D): 0.817 ----- -1.648 -0.491 -8.763 ----- RESID 6 (G): 2.474 ----- -1.057 -0.299 ----- ----- RESID 7 (K): 3.708 ----- -0.458 0.953 -0.905 ----- RESID 8 (Q): -1.222 ----- 0.043 3.034 -4.345 ----- RESID 9 (Y): -0.474 ----- -1.007 0.085 0.802 ----- RESID 10 (T): -0.650 ----- -0.364 -0.657 1.796 ----- RESID 11 (T): 0.387 ----- 1.321 -0.091 0.929 ----- RESID 12 (L): 2.370 ----- 0.640 0.357 -0.913 ----- RESID 13 (E): -3.147 ----- 0.540 0.398 0.095 ----- RESID 14 (A): 0.549 ----- 4.073 5.289 0.111 ----- RESID 15 (W): ----- ----- 4.129 2.100 -0.905 ----- RESID 16 (L): -2.333 ----- 2.587 4.457 -2.700 0.828 RESID 17 (L): -9.176 ----- 1.667 2.727 -0.739 ----- RESID 18 (M): 1.648 ----- 4.725 5.420 ----- ----- RESID 19 (A): -2.023 ----- 2.639 4.902 -0.837 1.481 RESID 20 (F): ----- ----- 0.829 4.324 -0.856 ----- RESID 21 (T): -4.569 ----- -1.149 1.253 -0.785 ----- RESID 22 (A): 2.197 ----- 3.609 2.815 0.623 ----- RESID 23 (L): -9.457 ----- 3.888 4.320 -2.525 -0.467 RESID 24 (A): -11.084 ----- 4.799 5.949 -4.239 ----- RESID 25 (L): -7.139 ----- 3.203 5.069 1.574 1.285 RESID 26 (E): -2.601 ----- 5.047 6.066 -4.941 ----- RESID 27 (L): 0.264 ----- 4.763 4.002 -1.504 1.033 RESID 28 (T): -1.888 ----- 3.514 7.854 2.490 ----- RESID 29 (A): -3.021 ----- 2.906 2.159 -3.854 1.193 RESID 30 (L): -3.346 ----- 3.361 3.255 0.530 -0.130 RESID 31 (W): ----- ----- 2.686 0.457 -1.397 ----- RESID 32 (F): -7.211 ----- 0.760 -0.289 0.033 1.270 RESID 33 (Q): ----- ----- 0.388 -1.791 2.501 ----- RESID 34 (H): 0.654 ----- -1.717 1.760 4.280 2.164 RESID 35 (V): -2.413 ----- 0.049 -0.803 -0.340 ----- RESID 36 (M): -3.719 ----- -1.326 3.078 0.941 -1.338 RESID 37 (L): -9.363 ----- 0.391 0.546 -1.929 -0.927 RESID 38 (L): -0.909 ----- -1.253 0.815 0.818 ----- RESID 39 (K): 1.371 ----- -0.906 -2.441 0.422 1.188 RESID 40 (P): -2.815 ----- -0.151 -2.911 0.141 ----- RESID 41 (H): 5.862 ----- ----- ----- ----- ----- RESID 42 (V): -1.509 ----- 2.498 1.681 -0.688 ----- RESID 43 (L): -4.863 ----- -0.161 -1.657 -0.492 ----- RESID 44 (C): -2.308 ----- 1.830 -1.795 3.348 -0.846 RESID 45 (I): 0.010 ----- 0.643 -1.437 -5.727 ----- RESID 46 (Y): 0.770 ----- 1.005 -2.670 -3.023 0.244 RESID 47 (E): 2.994 ----- 2.423 -1.191 -2.138 1.628 RESID 48 (R): 2.834 ----- 4.429 2.461 -0.355 1.767 RESID 49 (V): 0.433 ----- 2.236 5.518 0.524 ----- RESID 50 (A): -5.911 ----- 2.537 5.194 -2.782 ----- RESID 51 (L): ----- ----- 1.495 1.328 -1.331 ----- RESID 52 (F): 5.427 ----- 3.642 4.111 -1.538 0.713 RESID 53 (G): 1.915 ----- 2.009 3.264 ----- 0.932 RESID 54 (V): 2.537 ----- 1.635 6.545 -2.157 0.088 RESID 55 (L): -7.738 ----- 1.779 3.739 -0.943 0.303 RESID 56 (G): -8.544 ----- 0.322 1.592 ----- ----- RESID 57 (A): -8.738 ----- 2.674 3.658 -2.373 ----- RESID 58 (A): -11.734 ----- 2.831 3.474 -3.050 -0.181 RESID 59 (L): -10.556 ----- 1.314 5.806 -1.638 ----- RESID 60 (I): -10.991 ----- 4.504 5.088 -2.441 ----- RESID 61 (G): -0.602 ----- 0.619 3.074 -0.586 0.591 RESID 62 (A): -5.270 ----- -0.697 1.616 -1.523 -0.153 RESID 63 (I): -1.162 ----- ----- 5.751 -0.381 ----- RESID 64 (A): -1.509 ----- ----- 0.894 -1.059 ----- RESID 65 (P): -11.057 ----- ----- 3.403 ----- ----- RESID 66 (K): -4.481 ----- 1.210 -0.542 ----- ----- RESID 67 (T): 7.099 ----- -0.371 -4.198 1.417 ----- RESID 68 (P): -6.539 ----- -2.009 -2.876 0.941 ----- RESID 69 (L): 2.835 ----- 1.489 0.465 ----- 0.940 RESID 70 (R): -8.270 ----- -0.898 -0.564 -0.511 0.660 RESID 71 (Y): 1.608 ----- ----- -4.320 ----- -0.289 RESID 72 (V): -0.619 ----- -0.085 0.113 -0.126 ----- RESID 73 (A): -2.410 ----- -0.051 -0.531 1.478 1.479 RESID 74 (M): -6.402 ----- -1.476 2.792 2.174 0.592 RESID 75 (V): -2.526 ----- -0.573 2.399 0.498 -0.656 RESID 76 (I): -0.538 ----- 1.095 1.357 -0.329 ----- RESID 77 (W): 4.703 ----- -1.201 -1.668 1.782 0.902 RESID 78 (L): -1.546 ----- -0.520 -0.952 3.103 0.843 RESID 79 (Y): -1.319 ----- -1.139 1.744 -0.338 ----- RESID 80 (S): -0.037 ----- -0.700 2.044 0.738 ----- RESID 81 (A): -0.631 ----- -1.077 0.538 -0.733 ----- RESID 82 (F): 1.241 ----- -0.191 4.009 0.085 ----- RESID 83 (R): -1.658 ----- 2.601 3.276 ----- ----- RESID 84 (G): -2.687 ----- 2.514 3.012 -1.000 ----- RESID 85 (V): 3.709 ----- -0.652 1.233 0.236 ----- RESID 86 (Q): -1.184 ----- 1.697 0.608 0.726 ----- RESID 87 (L): 1.524 ----- -0.125 0.828 -0.389 1.451 RESID 88 (T): 0.113 ----- 4.040 1.809 0.098 1.053 RESID 89 (Y): 3.893 ----- -0.113 3.082 2.054 1.411 RESID 90 (E): 1.604 ----- 2.114 1.687 0.175 -0.204 RESID 91 (H): ----- ----- 0.370 -2.160 4.874 ----- RESID 92 (T): 2.865 ----- 0.316 1.658 0.207 1.136 RESID 93 (M): -1.123 ----- -1.479 3.735 2.026 ----- RESID 94 (L): -2.288 ----- 1.263 -0.317 -0.340 -0.311 RESID 95 (Q): -0.436 ----- 0.278 0.258 ----- ----- RESID 96 (L): -4.881 ----- 0.261 0.033 -0.032 ----- RESID 97 (Y): 1.495 ----- ----- -1.417 ----- 1.069 RESID 98 (P): -4.521 ----- -0.837 -1.087 1.715 ----- RESID 99 (S): -4.042 ----- 0.464 -1.112 1.381 ----- RESID 100 (P): -1.807 ----- 0.246 0.224 -0.340 ----- RESID 101 (F): -6.194 ----- 0.019 -1.061 -0.856 ----- RESID 102 (A): -1.156 ----- 0.701 4.721 1.206 -0.431 RESID 103 (T): -7.531 ----- 1.261 -2.929 -2.829 1.328 RESID 104 (C): 5.720 ----- -1.045 8.048 12.192 2.119 RESID 105 (D): -1.657 ----- 1.004 -0.040 1.100 -1.038 RESID 106 (S): 2.255 ----- -0.087 0.356 -0.526 ----- RESID 107 (D): -2.904 ----- 0.881 0.150 2.543 ----- RESID 108 (V): -8.381 ----- -2.211 -3.822 0.345 ----- RESID 109 (R): -7.854 ----- -0.382 -0.700 -0.153 ----- RESID 110 (F): -2.002 ----- 0.897 -2.603 -0.172 ----- RESID 111 (P): 2.897 ----- 1.530 -0.640 -0.122 ----- RESID 112 (E): 1.280 ----- -1.276 -0.817 -0.133 ----- RESID 113 (W): -9.482 ----- 3.654 -6.414 -0.098 1.982 RESID 114 (L): 1.932 ----- -0.397 0.320 -0.299 ----- RESID 115 (P): 1.293 ----- -0.366 -2.688 -1.659 ----- RESID 116 (L): 1.427 ----- 2.152 4.449 ----- ----- RESID 117 (D): -6.837 ----- 2.407 1.144 -1.251 ----- RESID 118 (K): -9.297 ----- 1.001 -0.111 -0.493 -0.545 RESID 119 (W): 3.475 ----- 0.104 0.964 ----- ----- RESID 120 (V): -7.350 ----- 0.913 -6.638 1.155 0.179 RESID 121 (P): 1.240 ----- -0.681 -0.903 0.524 ----- RESID 122 (Q): -3.884 ----- -3.442 -0.829 -0.659 1.962 RESID 123 (V): -5.670 ----- -2.514 -3.909 4.242 -0.393 RESID 124 (F): -6.856 ----- -4.401 -0.076 0.617 ----- RESID 125 (V): -1.076 ----- -0.853 -1.440 2.203 0.229 RESID 126 (A): 9.076 ----- -0.909 -0.731 -1.824 1.287 RESID 127 (N): -1.417 ----- 0.305 1.615 1.980 ----- RESID 128 (S): 0.647 ----- 4.620 1.772 1.954 ----- RESID 129 (F): 5.944 ----- 1.258 1.502 0.214 ----- RESID 130 (V): 2.601 ----- -1.635 1.458 -0.563 ----- RESID 131 (V): -0.794 ----- 0.616 1.328 0.194 ----- RESID 132 (K): 0.592 ----- 1.528 0.457 0.021 ----- RESID 133 (S): -0.883 ----- 0.120 -0.812 -0.849 ----- RESID 134 (L): 1.383 ----- 2.445 -0.258 3.204 ----- RESID 135 (V): 3.840 ----- -0.781 2.202 0.580 ----- RESID 136 (A): -0.483 ----- 2.543 0.297 -0.554 ----- RESID 137 (Q): 2.177 ----- ----- -4.822 ----- ----- RESID 138 (Q): 0.073 ----- 1.044 0.135 1.233 ----- RESID 139 (E): -0.593 ----- ----- -0.208 ----- ----- RESID 140 (K): ----- ----- -0.873 -0.410 -2.444 ----- RESID 141 (A): -2.518 ----- 1.333 -0.501 0.033 ----- RESID 142 (M): -0.652 ----- 0.233 -1.685 0.267 ----- RESID 143 (P): -3.129 ----- -0.959 -2.372 -0.227 ----- RESID 144 (Q): 0.374 ----- -0.009 0.248 -1.057 ----- RESID 145 (W): 3.809 ----- 2.967 3.793 1.509 0.558 RESID 146 (L): 0.960 ----- 1.263 2.215 2.255 1.474 RESID 147 (L): 4.712 ----- 1.165 2.384 -0.991 0.478 RESID 148 (G): -11.417 ----- 0.001 2.695 1.747 ----- RESID 149 (I): 3.128 ----- 3.255 5.173 ----- ----- RESID 150 (F): 2.671 ----- 5.611 9.199 -3.292 ----- RESID 151 (I): ----- ----- 2.449 5.939 -1.023 ----- RESID 152 (A): -3.573 ----- 3.862 4.391 -4.936 ----- RESID 153 (Y): -7.296 ----- 5.405 6.695 -0.496 -0.174 RESID 154 (L): -6.001 ----- 2.076 5.037 -2.281 ----- RESID 155 (I): -3.896 ----- 2.409 7.876 -2.642 ----- RESID 156 (V): -10.331 ----- -0.356 4.604 1.998 ----- RESID 157 (A): 2.893 ----- 1.888 1.651 ----- ----- RESID 158 (V): -4.224 ----- 2.132 5.323 -1.425 ----- RESID 159 (L): -1.134 ----- 2.777 4.798 -1.398 ----- RESID 160 (V): -3.209 ----- 3.493 6.516 -4.722 ----- RESID 161 (V): -3.455 ----- 3.347 4.390 0.451 ----- RESID 162 (I): ----- ----- 2.256 2.945 1.963 ----- RESID 163 (P): ----- ----- -1.062 -1.006 0.810 ----- RESID 164 (Q): 0.251 ----- -0.537 0.062 0.458 ----- RESID 165 (G): 2.273 ----- -0.937 -0.069 ----- ----- RESID 166 (M): -2.163 ----- -1.281 -0.097 3.637 ----- RESID 167 (D): -2.970 ----- ----- -2.782 -0.006 ----- RESID 168 (T): ----- ----- ----- -2.715 0.789 ----- RESID 169 (S): ----- ----- 0.714 2.263 0.207 ----- RESID 170 (N): ----- ----- ----- -0.018 ----- ----- RESID 171 (M): ----- ----- 1.190 ----- 0.869 ----- RESID 173 (V): ----- ----- ----- 0.230 0.877 ----- RESID 174 (F): 0.968 ----- -0.491 0.725 ----- ----- RESID 175 (V): -3.015 ----- -0.240 0.767 0.493 ----- RESID 176 (Q): -1.798 ----- 0.111 -0.128 0.123 ----- RESID 177 (Q): -1.005 ----- 1.371 0.332 -0.298 ----- RESID 178 (Y): 6.839 ----- 0.971 0.821 0.147 ----- RESID 179 (A): 0.118 ----- 1.052 0.630 -0.371 ----- RESID 180 (D): 0.086 ----- 1.125 -0.258 0.386 ----- RESID 181 (T): 3.206 ----- -0.056 0.736 -0.233 ----- RESID 182 (V): 1.058 ----- -0.114 1.876 -0.018 ----- RESID 183 (K): -0.072 ----- ----- -4.623 ----- ----- RESID 184 (Y): -0.564 ----- -0.567 -0.302 ----- ----- RESID 185 (L): -0.701 ----- 0.012 -0.138 1.478 ----- RESID 186 (S): -1.334 ----- 0.495 0.648 -0.290 ----- RESID 187 (E): 1.714 ----- ----- 2.165 1.140 ----- DATA CS_STAT_INFO N RMS: 4.178 ppm Count: 260 Average Difference: 1.262 +/- 3.991 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.870 ppm Count: 265 Average Difference: -0.651 +/- 1.756 ppm DATA CS_STAT_INFO CA RMS: 2.652 ppm Count: 291 Average Difference: -0.875 +/- 2.508 ppm DATA CS_STAT_INFO CB RMS: 2.032 ppm Count: 244 Average Difference: -0.153 +/- 2.030 ppm DATA CS_STAT_INFO HN RMS: 1.064 ppm Count: 53 Average Difference: -0.599 +/- 0.887 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.533 121.533 119.435 2.098 RESID 2 (Q): C 179.954 179.954 174.259 5.695 RESID 2 (Q): CA 59.812 59.812 56.616 3.196 RESID 2 (Q): CB 30.353 30.353 29.113 1.240 RESID 3 (Y): N 121.931 121.931 121.342 0.589 RESID 3 (Y): C 177.449 177.449 173.959 3.490 RESID 3 (Y): CA 58.391 58.391 57.530 0.861 RESID 3 (Y): CB 40.712 40.712 39.967 0.745 RESID 4 (E): N 116.645 116.645 118.882 -2.237 RESID 4 (E): C 174.487 174.487 175.577 -1.090 RESID 4 (E): CA 55.358 55.358 54.132 1.226 RESID 4 (E): CB 33.976 33.976 31.901 2.075 RESID 5 (D): N 125.902 125.902 120.306 5.596 RESID 5 (D): C 175.591 175.591 177.040 -1.449 RESID 5 (D): CA 55.165 55.165 54.912 0.253 RESID 5 (D): CB 32.429 32.429 39.327 -6.898 RESID 6 (G): N 116.973 116.973 113.060 3.913 RESID 6 (G): C 173.425 173.425 174.608 -1.183 RESID 6 (G): CA 45.008 45.008 45.924 -0.916 RESID 7 (K): N 122.354 122.354 119.876 2.478 RESID 7 (K): C 175.588 175.588 175.478 0.110 RESID 7 (K): CA 57.110 57.110 55.132 1.978 RESID 7 (K): CB 32.253 32.253 34.006 -1.753 RESID 8 (Q): N 115.549 115.549 114.056 1.493 RESID 8 (Q): C 174.189 174.189 174.876 -0.687 RESID 8 (Q): CA 59.511 59.511 55.343 4.168 RESID 8 (Q): CB 27.197 27.197 31.043 -3.846 RESID 9 (Y): N 111.793 111.793 114.908 -3.115 RESID 9 (Y): C 172.240 172.240 173.593 -1.353 RESID 9 (Y): CA 55.156 55.156 54.416 0.740 RESID 9 (Y): CB 41.288 41.288 39.295 1.993 RESID 10 (T): N 111.789 111.789 114.870 -3.081 RESID 10 (T): C 174.550 174.550 173.140 1.410 RESID 10 (T): CA 60.350 60.350 59.914 0.436 RESID 10 (T): CB 71.600 71.600 70.296 1.304 RESID 11 (T): N 121.004 121.004 121.664 -0.660 RESID 11 (T): C 175.409 175.409 173.451 1.958 RESID 11 (T): CA 62.856 62.856 61.607 1.249 RESID 11 (T): CB 69.720 69.720 69.232 0.488 RESID 12 (L): N 129.283 129.283 122.013 7.270 RESID 12 (L): C 177.517 177.517 177.290 0.227 RESID 12 (L): CA 55.898 55.898 53.584 2.314 RESID 12 (L): CB 41.632 41.632 42.892 -1.260 RESID 13 (E): N 123.334 123.334 118.516 4.818 RESID 13 (E): C 176.812 176.812 175.969 0.843 RESID 13 (E): CA 58.583 58.583 56.472 2.111 RESID 13 (E): CB 29.911 29.911 29.851 0.060 RESID 14 (A): N 123.181 123.181 123.168 0.013 RESID 14 (A): C 179.173 179.173 174.814 4.359 RESID 14 (A): CA 55.061 55.061 50.406 4.655 RESID 14 (A): CB 32.877 32.877 32.790 0.087 RESID 15 (W): C 179.425 179.425 175.294 4.131 RESID 15 (W): CA 58.960 58.960 56.583 2.377 RESID 15 (W): CB 29.529 29.529 30.296 -0.767 RESID 16 (L): N 118.671 118.671 117.964 0.707 RESID 16 (L): C 178.461 178.461 176.340 2.121 RESID 16 (L): CA 58.246 58.246 53.797 4.449 RESID 16 (L): CB 41.369 41.369 43.898 -2.529 RESID 16 (L): H 9.180 9.180 8.096 1.084 RESID 17 (L): N 118.515 118.515 125.418 -6.903 RESID 17 (L): C 178.787 178.787 177.473 1.314 RESID 17 (L): CA 57.832 57.832 54.807 3.025 RESID 17 (L): CB 41.395 41.395 42.207 -0.812 RESID 18 (M): N 120.633 120.633 119.489 1.144 RESID 18 (M): C 180.469 180.469 175.787 4.682 RESID 18 (M): CA 60.277 60.277 55.363 4.914 RESID 19 (A): N 123.958 123.958 126.877 -2.919 RESID 19 (A): C 178.210 178.210 174.555 3.655 RESID 19 (A): CA 55.468 55.468 51.006 4.462 RESID 19 (A): CB 17.865 17.865 20.164 -2.299 RESID 19 (A): H 9.398 9.398 7.839 1.559 RESID 20 (F): C 176.674 176.674 175.535 1.139 RESID 20 (F): CA 62.546 62.546 58.393 4.153 RESID 20 (F): CB 38.697 38.697 39.586 -0.889 RESID 21 (T): N 109.220 109.220 116.671 -7.451 RESID 21 (T): C 174.203 174.203 174.616 -0.413 RESID 21 (T): CA 66.052 66.052 63.360 2.692 RESID 21 (T): CB 68.956 68.956 69.266 -0.310 RESID 22 (A): N 123.662 123.662 123.103 0.559 RESID 22 (A): C 179.488 179.488 174.424 5.064 RESID 22 (A): CA 54.847 54.847 52.114 2.733 RESID 22 (A): CB 17.801 17.801 21.588 -3.787 RESID 23 (L): N 118.917 118.917 130.247 -11.330 RESID 23 (L): C 178.028 178.028 173.905 4.123 RESID 23 (L): CA 57.713 57.713 52.849 4.864 RESID 23 (L): CB 41.506 41.506 45.664 -4.158 RESID 23 (L): H 8.581 8.581 8.372 0.209 RESID 24 (A): N 119.931 119.931 129.073 -9.142 RESID 24 (A): C 180.617 180.617 175.171 5.446 RESID 24 (A): CA 55.350 55.350 48.607 6.743 RESID 24 (A): CB 17.583 17.583 22.727 -5.144 RESID 25 (L): N 119.691 119.691 121.656 -1.965 RESID 25 (L): C 178.752 178.752 174.927 3.825 RESID 25 (L): CA 58.078 58.078 51.687 6.391 RESID 25 (L): CB 43.597 43.597 42.952 0.645 RESID 25 (L): H 9.179 9.179 7.766 1.413 RESID 26 (E): N 119.651 119.651 121.088 -1.437 RESID 26 (E): C 179.334 179.334 173.838 5.496 RESID 26 (E): CA 59.584 59.584 53.596 5.988 RESID 26 (E): CB 27.202 27.202 32.687 -5.485 RESID 27 (L): N 119.661 119.661 119.606 0.055 RESID 27 (L): C 177.377 177.377 172.818 4.559 RESID 27 (L): CA 57.887 57.887 52.875 5.012 RESID 27 (L): CB 41.591 41.591 44.245 -2.654 RESID 27 (L): H 9.410 9.410 8.131 1.279 RESID 28 (T): N 118.484 118.484 114.897 3.587 RESID 28 (T): C 175.898 175.898 173.591 2.307 RESID 28 (T): CA 67.459 67.459 61.212 6.247 RESID 28 (T): CB 67.948 67.948 68.382 -0.434 RESID 29 (A): N 122.643 122.643 116.799 5.844 RESID 29 (A): C 179.717 179.717 175.471 4.246 RESID 29 (A): CA 55.919 55.919 50.970 4.949 RESID 29 (A): CB 16.837 16.837 18.608 -1.772 RESID 29 (A): H 8.302 8.302 8.226 0.076 RESID 30 (L): N 117.408 117.408 122.168 -4.760 RESID 30 (L): C 178.143 178.143 174.955 3.188 RESID 30 (L): CA 57.384 57.384 55.625 1.759 RESID 30 (L): CB 41.679 41.679 39.943 1.736 RESID 30 (L): H 8.412 8.412 8.846 -0.434 RESID 31 (W): C 179.053 179.053 176.587 2.466 RESID 31 (W): CA 59.005 59.005 57.044 1.961 RESID 31 (W): CB 28.142 28.142 29.924 -1.782 RESID 32 (F): N 119.195 119.195 126.378 -7.183 RESID 32 (F): C 177.770 177.770 176.257 1.513 RESID 32 (F): CA 61.557 61.557 58.559 2.998 RESID 32 (F): CB 38.384 38.384 37.711 0.673 RESID 32 (F): H 9.374 9.374 8.990 0.384 RESID 33 (Q): C 177.477 177.477 177.517 -0.040 RESID 33 (Q): CA 56.613 56.613 58.456 -1.843 RESID 33 (Q): CB 29.433 29.433 26.961 2.472 RESID 34 (H): N 115.948 115.948 118.559 -2.611 RESID 34 (H): C 175.548 175.548 177.232 -1.684 RESID 34 (H): CA 58.733 58.733 59.776 -1.043 RESID 34 (H): CB 32.084 32.084 29.590 2.494 RESID 34 (H): H 9.621 9.621 7.806 1.815 RESID 35 (V): N 116.902 116.902 116.700 0.202 RESID 35 (V): C 177.853 177.853 177.729 0.124 RESID 35 (V): CA 64.075 64.075 64.865 -0.790 RESID 35 (V): CB 30.626 30.626 30.950 -0.324 RESID 36 (M): N 114.145 114.145 120.259 -6.114 RESID 36 (M): C 175.905 175.905 177.857 -1.952 RESID 36 (M): CA 60.013 60.013 61.674 -1.661 RESID 36 (M): CB 38.594 38.594 39.228 -0.634 RESID 36 (M): H 7.605 7.605 7.610 -0.005 RESID 37 (L): N 111.740 111.740 118.325 -6.585 RESID 37 (L): C 177.937 177.937 178.821 -0.884 RESID 37 (L): CA 58.356 58.356 59.399 -1.043 RESID 37 (L): CB 28.114 28.114 29.762 -1.647 RESID 37 (L): H 7.121 7.121 8.305 -1.184 RESID 38 (L): N 119.304 119.304 117.857 1.447 RESID 38 (L): C 176.457 176.457 177.452 -0.995 RESID 38 (L): CA 59.519 59.519 58.099 1.421 RESID 38 (L): CB 30.795 30.795 29.325 1.470 RESID 39 (K): N 121.418 121.418 118.628 2.790 RESID 39 (K): C 176.790 176.790 177.507 -0.717 RESID 39 (K): CA 57.471 57.471 58.431 -0.960 RESID 39 (K): CB 32.650 32.650 32.807 -0.157 RESID 39 (K): H 9.359 9.359 7.283 2.076 RESID 40 (P): N 114.948 114.948 116.371 -1.423 RESID 40 (P): C 176.162 176.162 175.909 0.253 RESID 40 (P): CA 60.451 60.451 63.159 -2.708 RESID 40 (P): CB 42.058 42.058 42.000 0.058 RESID 41 (H): N 120.229 120.229 113.626 6.603 RESID 42 (V): N 118.166 118.166 118.821 -0.655 RESID 42 (V): C 179.261 179.261 177.394 1.867 RESID 42 (V): CA 67.223 67.223 65.918 1.305 RESID 42 (V): CB 30.941 30.941 31.063 -0.122 RESID 43 (L): N 115.946 115.946 117.599 -1.653 RESID 43 (L): C 178.293 178.293 177.073 1.220 RESID 43 (L): CA 57.129 57.129 56.519 0.610 RESID 43 (L): CB 41.030 41.030 41.468 -0.438 RESID 44 (C): N 115.006 115.006 117.429 -2.423 RESID 44 (C): C 177.484 177.484 173.641 3.843 RESID 44 (C): CA 59.760 59.760 59.322 0.438 RESID 44 (C): CB 30.651 30.651 29.401 1.250 RESID 44 (C): H 7.683 7.683 7.465 0.218 RESID 45 (I): N 119.384 119.384 120.253 -0.869 RESID 45 (I): C 179.575 179.575 178.007 1.568 RESID 45 (I): CA 62.068 62.068 63.005 -0.937 RESID 45 (I): CB 33.583 33.583 39.811 -6.228 RESID 46 (Y): N 120.126 120.126 119.422 0.704 RESID 46 (Y): C 178.397 178.397 177.475 0.922 RESID 46 (Y): CA 59.129 59.129 61.157 -2.028 RESID 46 (Y): CB 35.347 35.347 37.602 -2.255 RESID 46 (Y): H 8.958 8.958 7.752 1.206 RESID 47 (E): N 121.779 121.779 121.013 0.766 RESID 47 (E): C 179.907 179.907 178.983 0.924 RESID 47 (E): CA 57.985 57.985 59.495 -1.510 RESID 47 (E): CB 27.290 27.290 28.424 -1.134 RESID 47 (E): H 9.681 9.681 8.486 1.195 RESID 48 (R): N 119.188 119.188 116.530 2.658 RESID 48 (R): C 181.638 181.638 177.550 4.088 RESID 48 (R): CA 60.299 60.299 58.608 1.691 RESID 48 (R): CB 30.167 30.167 29.805 0.361 RESID 48 (R): H 9.213 9.213 7.812 1.401 RESID 49 (V): N 121.326 121.326 117.463 3.863 RESID 49 (V): C 177.326 177.326 176.176 1.150 RESID 49 (V): CA 66.624 66.624 61.011 5.613 RESID 49 (V): CB 31.280 31.280 33.214 -1.934 RESID 50 (A): N 122.955 122.955 123.166 -0.211 RESID 50 (A): C 179.594 179.594 175.436 4.158 RESID 50 (A): CA 55.902 55.902 51.267 4.635 RESID 50 (A): CB 16.623 16.623 17.536 -0.913 RESID 51 (L): C 177.990 177.990 177.432 0.558 RESID 51 (L): CA 57.285 57.285 54.009 3.276 RESID 51 (L): CB 41.369 41.369 43.004 -1.635 RESID 52 (F): N 122.707 122.707 118.206 4.501 RESID 52 (F): C 179.142 179.142 175.775 3.367 RESID 52 (F): CA 62.518 62.518 60.476 2.042 RESID 52 (F): CB 38.538 38.538 37.904 0.634 RESID 52 (F): H 8.863 8.863 8.878 -0.015 RESID 53 (G): N 110.801 110.801 107.003 3.798 RESID 53 (G): C 175.378 175.378 174.475 0.903 RESID 53 (G): CA 48.024 48.024 44.525 3.499 RESID 53 (G): H 9.027 9.027 8.092 0.935 RESID 54 (V): N 121.926 121.926 118.423 3.503 RESID 54 (V): C 177.035 177.035 174.593 2.442 RESID 54 (V): CA 67.448 67.448 62.989 4.459 RESID 54 (V): CB 31.246 31.246 32.513 -1.267 RESID 54 (V): H 7.948 7.948 7.481 0.467 RESID 55 (L): N 119.894 119.894 124.736 -4.842 RESID 55 (L): C 178.175 178.175 175.436 2.739 RESID 55 (L): CA 58.490 58.490 53.461 5.029 RESID 55 (L): CB 42.145 42.145 43.565 -1.420 RESID 55 (L): H 8.646 8.646 7.905 0.741 RESID 56 (G): N 106.262 106.262 106.323 -0.061 RESID 56 (G): C 174.618 174.618 173.578 1.040 RESID 56 (G): CA 47.533 47.533 44.444 3.089 RESID 57 (A): N 123.002 123.002 122.315 0.687 RESID 57 (A): C 178.688 178.688 176.352 2.336 RESID 57 (A): CA 55.548 55.548 51.385 4.163 RESID 57 (A): CB 18.065 18.065 21.322 -3.257 RESID 58 (A): N 118.866 118.866 129.387 -10.521 RESID 58 (A): C 179.348 179.348 176.257 3.091 RESID 58 (A): CA 54.763 54.763 51.342 3.421 RESID 58 (A): CB 17.898 17.898 21.721 -3.823 RESID 58 (A): H 8.674 8.674 8.887 -0.213 RESID 59 (L): N 115.384 115.384 123.882 -8.498 RESID 59 (L): C 177.654 177.654 175.811 1.843 RESID 59 (L): CA 57.387 57.387 51.138 6.249 RESID 59 (L): CB 41.209 41.209 44.205 -2.996 RESID 60 (I): N 116.140 116.140 125.652 -9.512 RESID 60 (I): C 180.024 180.024 175.561 4.463 RESID 60 (I): CA 64.263 64.263 60.285 3.978 RESID 60 (I): CB 37.240 37.240 38.353 -1.113 RESID 61 (G): N 110.127 110.127 111.238 -1.111 RESID 61 (G): C 173.716 173.716 173.026 0.690 RESID 61 (G): CA 45.617 45.617 42.627 2.990 RESID 61 (G): CB 34.334 34.334 34.387 -0.053 RESID 61 (G): H 9.046 9.046 7.431 1.615 RESID 62 (A): N 118.949 118.949 123.483 -4.534 RESID 62 (A): C 176.192 176.192 176.642 -0.450 RESID 62 (A): CA 53.268 53.268 51.608 1.660 RESID 62 (A): CB 19.138 19.138 20.805 -1.667 RESID 62 (A): H 8.066 8.066 8.106 -0.040 RESID 63 (I): N 116.800 116.800 119.869 -3.069 RESID 63 (I): CA 66.739 66.739 61.093 5.646 RESID 63 (I): CB 37.947 37.947 37.706 0.241 RESID 64 (A): N 123.957 123.957 125.054 -1.097 RESID 64 (A): CA 52.934 52.934 51.542 1.392 RESID 64 (A): CB 19.428 19.428 19.062 0.365 RESID 65 (P): N 128.226 128.226 138.725 -10.499 RESID 65 (P): CA 65.350 65.350 62.823 2.527 RESID 66 (K): N 116.618 116.618 121.244 -4.626 RESID 66 (K): C 177.500 177.500 176.964 0.536 RESID 66 (K): CA 56.547 56.547 57.785 -1.238 RESID 67 (T): N 128.179 128.179 125.131 3.048 RESID 67 (T): C 177.906 177.906 178.205 -0.299 RESID 67 (T): CA 60.452 60.452 64.509 -4.057 RESID 67 (T): CB 69.948 69.948 68.322 1.626 RESID 68 (P): N 129.713 129.713 136.503 -6.790 RESID 68 (P): C 177.070 177.070 179.492 -2.422 RESID 68 (P): CA 63.315 63.315 66.013 -2.698 RESID 68 (P): CB 32.458 32.458 31.582 0.876 RESID 69 (L): N 121.517 121.517 118.541 2.976 RESID 69 (L): C 179.448 179.448 177.842 1.606 RESID 69 (L): CA 57.389 57.389 57.031 0.359 RESID 69 (L): H 8.882 8.882 8.324 0.558 RESID 70 (R): N 114.028 114.028 122.876 -8.848 RESID 70 (R): C 177.925 177.925 178.351 -0.426 RESID 70 (R): CA 58.429 58.429 59.540 -1.111 RESID 70 (R): CB 29.391 29.391 30.271 -0.880 RESID 70 (R): H 8.202 8.202 8.071 0.131 RESID 71 (Y): N 121.740 121.740 120.340 1.400 RESID 71 (Y): CA 57.374 57.374 62.167 -4.793 RESID 71 (Y): H 8.136 8.136 8.447 -0.311 RESID 72 (V): N 118.416 118.416 119.234 -0.818 RESID 72 (V): C 177.702 177.702 178.483 -0.781 RESID 72 (V): CA 66.098 66.098 65.613 0.485 RESID 72 (V): CB 31.343 31.343 31.308 0.035 RESID 73 (A): N 120.283 120.283 124.950 -4.667 RESID 73 (A): C 179.763 179.763 179.816 -0.053 RESID 73 (A): CA 55.785 55.785 57.214 -1.429 RESID 73 (A): CB 19.265 19.265 18.748 0.517 RESID 73 (A): H 9.015 9.015 8.597 0.418 RESID 74 (M): N 115.547 115.547 121.416 -5.869 RESID 74 (M): C 177.223 177.223 178.381 -1.158 RESID 74 (M): CA 61.023 61.023 58.687 2.336 RESID 74 (M): CB 33.777 33.777 31.753 2.024 RESID 74 (M): H 8.163 8.163 8.651 -0.488 RESID 75 (V): N 118.690 118.690 121.445 -2.755 RESID 75 (V): C 177.166 177.166 177.913 -0.747 RESID 75 (V): CA 67.581 67.581 65.589 1.992 RESID 75 (V): CB 31.408 31.408 30.985 0.423 RESID 75 (V): H 7.554 7.554 8.440 -0.886 RESID 76 (I): N 118.959 118.959 119.990 -1.031 RESID 76 (I): C 178.680 178.680 177.553 1.127 RESID 76 (I): CA 65.839 65.839 64.477 1.362 RESID 76 (I): CB 38.414 38.414 38.475 -0.061 RESID 77 (W): N 125.440 125.440 121.553 3.887 RESID 77 (W): C 177.153 177.153 178.382 -1.229 RESID 77 (W): CA 58.779 58.779 60.436 -1.657 RESID 77 (W): CB 30.494 30.494 28.723 1.771 RESID 77 (W): H 9.515 9.515 8.594 0.921 RESID 78 (L): N 118.968 118.968 120.945 -1.977 RESID 78 (L): C 178.381 178.381 178.472 -0.091 RESID 78 (L): CA 58.041 58.041 59.475 -1.434 RESID 78 (L): CB 43.807 43.807 41.763 2.045 RESID 78 (L): H 9.367 9.367 8.665 0.702 RESID 79 (Y): N 118.181 118.181 119.857 -1.676 RESID 79 (Y): C 176.777 176.777 178.115 -1.338 RESID 79 (Y): CA 62.849 62.849 61.473 1.376 RESID 79 (Y): CB 17.827 17.827 18.236 -0.409 RESID 80 (S): N 114.286 114.286 113.293 0.993 RESID 80 (S): C 175.943 175.943 177.051 -1.108 RESID 80 (S): CA 63.515 63.515 61.433 2.082 RESID 80 (S): CB 63.941 63.941 62.921 1.020 RESID 81 (A): N 121.070 121.070 122.035 -0.965 RESID 81 (A): C 178.208 178.208 179.398 -1.190 RESID 81 (A): CA 55.224 55.224 54.754 0.470 RESID 81 (A): CB 17.897 17.897 18.749 -0.852 RESID 82 (F): N 117.560 117.560 116.370 1.190 RESID 82 (F): C 176.975 176.975 177.134 -0.159 RESID 82 (F): CA 62.132 62.132 58.039 4.093 RESID 82 (F): CB 38.497 38.497 38.968 -0.471 RESID 83 (R): N 117.110 117.110 119.739 -2.629 RESID 83 (R): C 178.637 178.637 175.925 2.712 RESID 83 (R): CA 60.291 60.291 56.816 3.474 RESID 84 (G): N 105.915 105.915 106.535 -0.620 RESID 84 (G): C 177.091 177.091 175.222 1.869 RESID 84 (G): CA 46.128 46.128 43.658 2.470 RESID 84 (G): CB 31.652 31.652 32.080 -0.428 RESID 85 (V): N 124.985 124.985 121.811 3.174 RESID 85 (V): C 176.387 176.387 177.458 -1.071 RESID 85 (V): CA 66.960 66.960 65.642 1.318 RESID 85 (V): CB 31.066 31.066 30.671 0.395 RESID 86 (Q): N 116.522 116.522 119.129 -2.607 RESID 86 (Q): C 179.586 179.586 178.190 1.396 RESID 86 (Q): CA 59.505 59.505 58.658 0.847 RESID 86 (Q): CB 28.762 28.762 28.315 0.447 RESID 87 (L): N 121.211 121.211 120.018 1.193 RESID 87 (L): C 178.396 178.396 178.337 0.059 RESID 87 (L): CA 57.847 57.847 56.827 1.020 RESID 87 (L): CB 41.924 41.924 41.636 0.288 RESID 87 (L): H 8.955 8.955 7.931 1.024 RESID 88 (T): N 108.251 108.251 112.951 -4.700 RESID 88 (T): C 180.013 180.013 175.575 4.438 RESID 88 (T): CA 65.112 65.112 61.616 3.496 RESID 88 (T): CB 68.805 68.805 69.119 -0.314 RESID 88 (T): H 8.764 8.764 8.155 0.609 RESID 89 (Y): N 127.947 127.947 122.665 5.282 RESID 89 (Y): C 177.244 177.244 177.949 -0.705 RESID 89 (Y): CA 69.353 69.353 67.071 2.282 RESID 89 (Y): CB 69.631 69.631 68.069 1.562 RESID 89 (Y): H 9.868 9.868 8.438 1.430 RESID 90 (E): N 121.163 121.163 121.754 -0.591 RESID 90 (E): C 178.671 178.671 176.081 2.590 RESID 90 (E): CA 69.346 69.346 67.998 1.348 RESID 90 (E): CB 28.903 28.903 29.457 -0.554 RESID 90 (E): H 8.515 8.515 8.574 -0.059 RESID 91 (H): C 177.605 177.605 177.205 0.400 RESID 91 (H): CA 57.085 57.085 59.222 -2.137 RESID 91 (H): CB 34.128 34.128 29.270 4.858 RESID 92 (T): N 115.463 115.463 111.145 4.318 RESID 92 (T): C 176.189 176.189 175.953 0.236 RESID 92 (T): CA 67.058 67.058 65.633 1.425 RESID 92 (T): CB 68.564 68.564 67.894 0.670 RESID 92 (T): H 9.550 9.550 7.605 1.945 RESID 93 (M): N 117.153 117.153 120.600 -3.447 RESID 93 (M): C 176.972 176.972 178.073 -1.101 RESID 93 (M): CA 62.369 62.369 57.534 4.835 RESID 93 (M): CB 33.515 33.515 32.316 1.199 RESID 94 (L): N 117.981 117.981 120.728 -2.747 RESID 94 (L): C 180.455 180.455 179.543 0.912 RESID 94 (L): CA 57.489 57.489 57.537 -0.048 RESID 94 (L): CB 41.432 41.432 42.001 -0.569 RESID 94 (L): H 8.497 8.497 8.854 -0.357 RESID 95 (Q): N 108.267 108.267 108.712 -0.445 RESID 95 (Q): C 178.331 178.331 177.701 0.630 RESID 95 (Q): CA 57.604 57.604 57.803 -0.199 RESID 96 (L): N 118.174 118.174 120.657 -2.483 RESID 96 (L): C 177.842 177.842 178.495 -0.653 RESID 96 (L): CA 57.747 57.747 57.887 -0.140 RESID 96 (L): CB 41.721 41.721 41.864 -0.143 RESID 97 (Y): N 117.359 117.359 118.784 -1.425 RESID 97 (Y): CA 57.581 57.581 60.658 -3.077 RESID 97 (Y): H 8.485 8.485 7.690 0.795 RESID 98 (P): N 130.765 130.765 132.511 -1.746 RESID 98 (P): C 177.255 177.255 178.466 -1.211 RESID 98 (P): CA 63.847 63.847 65.260 -1.413 RESID 98 (P): CB 34.331 34.331 32.644 1.687 RESID 99 (S): N 107.448 107.448 107.349 0.099 RESID 99 (S): C 175.602 175.602 174.718 0.884 RESID 99 (S): CA 58.145 58.145 58.185 -0.040 RESID 99 (S): CB 64.506 64.506 63.953 0.553 RESID 100 (P): N 130.137 130.137 131.944 -1.807 RESID 100 (P): C 175.374 175.374 175.655 -0.281 RESID 100 (P): CA 57.323 57.323 57.195 0.128 RESID 100 (P): CB 25.642 25.642 26.141 -0.499 RESID 101 (F): N 106.084 106.084 108.343 -2.259 RESID 101 (F): C 174.992 174.992 175.716 -0.724 RESID 101 (F): CA 60.852 60.852 61.986 -1.134 RESID 101 (F): CB 68.768 68.768 68.822 -0.054 RESID 102 (A): N 120.614 120.614 125.056 -4.442 RESID 102 (A): C 176.810 176.810 176.312 0.498 RESID 102 (A): CA 54.355 54.355 52.043 2.312 RESID 102 (A): CB 37.018 37.018 36.795 0.223 RESID 102 (A): H 7.383 7.383 7.777 -0.394 RESID 103 (T): N 112.507 112.507 121.776 -9.269 RESID 103 (T): C 175.666 175.666 174.135 1.531 RESID 103 (T): CA 59.838 59.838 61.592 -1.754 RESID 103 (T): CB 67.623 67.623 69.945 -2.322 RESID 103 (T): H 9.278 9.278 8.561 0.717 RESID 104 (C): N 122.754 122.754 117.019 5.735 RESID 104 (C): C 174.474 174.474 175.940 -1.466 RESID 104 (C): CA 64.988 64.988 57.834 7.154 RESID 104 (C): CB 42.988 42.988 29.750 13.238 RESID 104 (C): H 9.934 9.934 7.800 2.134 RESID 105 (D): N 121.350 121.350 121.871 -0.521 RESID 105 (D): C 180.866 180.866 179.420 1.446 RESID 105 (D): CA 55.287 55.287 55.403 -0.116 RESID 105 (D): CB 41.030 41.030 39.983 1.047 RESID 105 (D): H 8.153 8.153 9.088 -0.935 RESID 106 (S): N 116.173 116.173 113.605 2.568 RESID 106 (S): C 176.320 176.320 176.307 0.013 RESID 106 (S): CA 61.508 61.508 61.863 -0.355 RESID 106 (S): CB 62.253 62.253 62.917 -0.664 RESID 107 (D): N 120.364 120.364 122.356 -1.992 RESID 107 (D): C 179.072 179.072 178.456 0.616 RESID 107 (D): CA 57.042 57.042 56.763 0.279 RESID 107 (D): CB 42.412 42.412 40.895 1.517 RESID 108 (V): N 112.506 112.506 119.858 -7.352 RESID 108 (V): C 175.472 175.472 178.065 -2.593 RESID 108 (V): CA 61.483 61.483 64.941 -3.458 RESID 108 (V): CB 32.076 32.076 30.878 1.198 RESID 109 (R): N 112.150 112.150 119.636 -7.486 RESID 109 (R): C 177.635 177.635 178.107 -0.472 RESID 109 (R): CA 59.172 59.172 60.031 -0.859 RESID 109 (R): CB 29.905 29.905 29.659 0.246 RESID 110 (F): N 116.511 116.511 119.078 -2.567 RESID 110 (F): C 179.316 179.316 178.476 0.840 RESID 110 (F): CA 58.681 58.681 60.971 -2.289 RESID 110 (F): CB 40.215 40.215 39.797 0.418 RESID 111 (P): N 120.286 120.286 120.564 -0.278 RESID 111 (P): C 179.304 179.304 178.151 1.153 RESID 111 (P): CA 65.848 65.848 67.276 -1.428 RESID 111 (P): CB 30.872 30.872 31.268 -0.396 RESID 112 (E): N 120.494 120.494 118.712 1.782 RESID 112 (E): C 177.165 177.165 178.960 -1.795 RESID 112 (E): CA 62.047 62.047 62.126 -0.078 RESID 112 (E): CB 38.096 38.096 38.001 0.095 RESID 113 (W): N 111.820 111.820 121.828 -10.008 RESID 113 (W): C 182.291 182.291 178.794 3.497 RESID 113 (W): CA 53.381 53.381 60.516 -7.135 RESID 113 (W): CB 37.944 37.944 37.238 0.706 RESID 113 (W): H 9.706 9.706 7.608 2.098 RESID 114 (L): N 120.388 120.388 119.627 0.761 RESID 114 (L): C 176.327 176.327 176.874 -0.547 RESID 114 (L): CA 55.589 55.589 55.662 -0.073 RESID 114 (L): CB 41.351 41.351 41.617 -0.266 RESID 115 (P): N 120.917 120.917 119.065 1.852 RESID 115 (P): C 177.056 177.056 176.623 0.433 RESID 115 (P): CA 61.148 61.148 63.296 -2.148 RESID 115 (P): CB 30.280 30.280 32.064 -1.784 RESID 116 (L): N 105.688 105.688 104.370 1.318 RESID 116 (L): C 178.163 178.163 176.329 1.834 RESID 116 (L): CA 58.746 58.746 54.414 4.332 RESID 117 (D): N 116.302 116.302 122.696 -6.394 RESID 117 (D): C 177.528 177.528 175.376 2.152 RESID 117 (D): CA 61.019 61.019 61.265 -0.246 RESID 117 (D): CB 41.252 41.252 41.629 -0.377 RESID 118 (K): N 118.983 118.983 129.090 -10.107 RESID 118 (K): C 179.230 179.230 177.681 1.549 RESID 118 (K): CA 56.847 56.847 57.165 -0.318 RESID 118 (K): CB 32.664 32.664 33.934 -1.270 RESID 118 (K): H 7.538 7.538 8.325 -0.787 RESID 119 (W): N 113.575 113.575 114.605 -1.030 RESID 119 (W): C 177.867 177.867 177.379 0.488 RESID 119 (W): CA 48.279 48.279 46.845 1.434 RESID 120 (V): N 113.149 113.149 120.078 -6.929 RESID 120 (V): C 180.058 180.058 178.982 1.076 RESID 120 (V): CA 58.651 58.651 64.752 -6.101 RESID 120 (V): CB 31.821 31.821 31.028 0.793 RESID 120 (V): H 8.936 8.936 8.650 0.286 RESID 121 (P): N 120.950 120.950 120.753 0.197 RESID 121 (P): C 178.888 178.888 179.275 -0.387 RESID 121 (P): CA 65.185 65.185 65.484 -0.299 RESID 121 (P): CB 31.781 31.781 31.503 0.278 RESID 122 (Q): N 116.304 116.304 119.547 -3.243 RESID 122 (Q): C 174.326 174.326 177.186 -2.860 RESID 122 (Q): CA 58.463 58.463 58.144 0.320 RESID 122 (Q): CB 38.077 38.077 38.902 -0.825 RESID 122 (Q): H 9.809 9.809 8.102 1.707 RESID 123 (V): N 113.254 113.254 119.652 -6.398 RESID 123 (V): C 175.777 175.777 178.398 -2.621 RESID 123 (V): CA 61.689 61.689 66.484 -4.795 RESID 123 (V): CB 35.373 35.373 31.590 3.783 RESID 123 (V): H 8.219 8.219 8.387 -0.168 RESID 124 (F): N 112.242 112.242 118.794 -6.552 RESID 124 (F): C 172.759 172.759 177.345 -4.586 RESID 124 (F): CA 54.716 54.716 54.732 -0.016 RESID 124 (F): CB 39.318 39.318 38.417 0.901 RESID 125 (V): N 115.233 115.233 117.736 -2.503 RESID 125 (V): C 177.034 177.034 177.695 -0.661 RESID 125 (V): CA 61.950 61.950 63.485 -1.535 RESID 125 (V): CB 33.376 33.376 30.916 2.460 RESID 125 (V): H 7.799 7.799 7.440 0.359 RESID 126 (A): N 130.709 130.709 121.160 9.549 RESID 126 (A): C 175.920 175.920 176.002 -0.082 RESID 126 (A): CA 54.493 54.493 54.130 0.363 RESID 126 (A): CB 17.215 17.215 19.054 -1.839 RESID 126 (A): H 9.014 9.014 7.396 1.618 RESID 127 (N): N 110.735 110.735 111.861 -1.126 RESID 127 (N): C 174.765 174.765 173.651 1.114 RESID 127 (N): CA 53.439 53.439 51.802 1.637 RESID 127 (N): CB 40.322 40.322 38.844 1.478 RESID 128 (S): N 116.473 116.473 115.085 1.388 RESID 128 (S): C 180.211 180.211 175.757 4.454 RESID 128 (S): CA 59.245 59.245 56.411 2.834 RESID 128 (S): CB 65.657 65.657 64.467 1.190 RESID 129 (F): N 123.909 123.909 120.812 3.097 RESID 129 (F): C 178.812 178.812 177.494 1.318 RESID 129 (F): CA 61.696 61.696 58.806 2.890 RESID 129 (F): CB 38.085 38.085 38.372 -0.287 RESID 130 (V): N 120.105 120.105 119.106 0.999 RESID 130 (V): C 176.103 176.103 177.757 -1.654 RESID 130 (V): CA 67.485 67.485 65.809 1.676 RESID 130 (V): CB 30.323 30.323 31.644 -1.321 RESID 131 (V): N 120.839 120.839 112.761 8.078 RESID 131 (V): C 177.627 177.627 177.127 0.500 RESID 131 (V): CA 67.222 67.222 65.412 1.810 RESID 131 (V): CB 31.544 31.544 31.304 0.240 RESID 132 (K): N 120.348 120.348 120.440 -0.092 RESID 132 (K): C 180.306 180.306 178.978 1.328 RESID 132 (K): CA 59.908 59.908 60.057 -0.149 RESID 132 (K): CB 31.975 31.975 32.407 -0.432 RESID 133 (S): N 115.295 115.295 116.002 -0.707 RESID 133 (S): C 176.530 176.530 176.582 -0.052 RESID 133 (S): CA 61.239 61.239 61.612 -0.373 RESID 133 (S): CB 62.124 62.124 63.027 -0.903 RESID 134 (L): N 123.953 123.953 121.312 2.641 RESID 134 (L): C 181.408 181.408 178.222 3.186 RESID 134 (L): CA 57.670 57.670 56.598 1.072 RESID 134 (L): CB 44.198 44.198 41.661 2.537 RESID 135 (V): N 123.264 123.264 117.882 5.382 RESID 135 (V): C 177.105 177.105 177.466 -0.361 RESID 135 (V): CA 69.046 69.046 64.933 4.113 RESID 135 (V): CB 31.486 31.486 31.498 -0.012 RESID 136 (A): N 121.161 121.161 121.852 -0.691 RESID 136 (A): C 182.426 182.426 179.222 3.204 RESID 136 (A): CA 54.860 54.860 54.741 0.119 RESID 136 (A): CB 18.013 18.013 18.924 -0.911 RESID 137 (Q): N 120.951 120.951 118.126 2.825 RESID 137 (Q): CA 54.869 54.869 58.439 -3.570 RESID 138 (Q): N 118.674 118.674 121.594 -2.920 RESID 138 (Q): C 179.523 179.523 177.988 1.535 RESID 138 (Q): CA 59.125 59.125 59.811 -0.686 RESID 138 (Q): CB 29.586 29.586 28.470 1.116 RESID 139 (E): N 119.273 119.273 118.624 0.649 RESID 139 (E): CA 59.656 59.656 58.954 0.702 RESID 140 (K): C 177.845 177.845 178.426 -0.581 RESID 140 (K): CA 59.010 59.010 59.460 -0.450 RESID 140 (K): CB 29.843 29.843 32.112 -2.269 RESID 141 (A): N 119.796 119.796 121.605 -1.809 RESID 141 (A): C 180.881 180.881 179.642 1.239 RESID 141 (A): CA 54.711 54.711 55.145 -0.434 RESID 141 (A): CB 18.167 18.167 18.121 0.046 RESID 142 (M): N 119.724 119.724 121.280 -1.556 RESID 142 (M): C 179.578 179.578 179.680 -0.102 RESID 142 (M): CA 56.442 56.442 57.714 -1.272 RESID 142 (M): CB 18.436 18.436 18.013 0.423 RESID 143 (P): N 117.173 117.173 120.893 -3.720 RESID 143 (P): C 178.821 178.821 180.216 -1.395 RESID 143 (P): CA 63.254 63.254 65.819 -2.565 RESID 143 (P): CB 17.946 17.946 18.369 -0.423 RESID 144 (Q): N 120.660 120.660 120.048 0.612 RESID 144 (Q): C 177.307 177.307 177.453 -0.146 RESID 144 (Q): CA 57.348 57.348 57.433 -0.085 RESID 144 (Q): CB 40.145 40.145 41.323 -1.178 RESID 145 (W): N 120.795 120.795 113.641 7.154 RESID 145 (W): C 178.709 178.709 175.063 3.646 RESID 145 (W): CA 59.535 59.535 55.761 3.774 RESID 145 (W): CB 29.345 29.345 29.242 0.102 RESID 145 (W): H 8.386 8.386 7.455 0.931 RESID 146 (L): N 118.336 118.336 119.681 -1.345 RESID 146 (L): C 177.115 177.115 175.096 2.019 RESID 146 (L): CA 57.793 57.793 56.211 1.582 RESID 146 (L): CB 41.616 41.616 41.853 -0.237 RESID 146 (L): H 9.033 9.033 7.454 1.579 RESID 147 (L): N 123.772 123.772 115.112 8.660 RESID 147 (L): C 178.787 178.787 176.063 2.724 RESID 147 (L): CA 58.052 58.052 53.424 4.628 RESID 147 (L): CB 41.047 41.047 43.686 -2.639 RESID 147 (L): H 8.480 8.480 8.164 0.316 RESID 148 (G): N 104.457 104.457 109.106 -4.649 RESID 148 (G): C 174.667 174.667 176.061 -1.394 RESID 148 (G): CA 48.102 48.102 43.534 4.568 RESID 148 (G): CB 31.985 31.985 32.727 -0.742 RESID 149 (I): N 121.815 121.815 122.165 -0.350 RESID 149 (I): C 177.725 177.725 175.205 2.520 RESID 149 (I): CA 65.997 65.997 61.493 4.504 RESID 150 (F): N 118.894 118.894 119.879 -0.985 RESID 150 (F): C 178.929 178.929 172.877 6.052 RESID 150 (F): CA 63.591 63.591 54.781 8.810 RESID 150 (F): CB 38.417 38.417 42.516 -4.099 RESID 151 (I): C 177.347 177.347 173.936 3.411 RESID 151 (I): CA 66.478 66.478 60.573 5.905 RESID 151 (I): CB 37.302 37.302 38.524 -1.222 RESID 152 (A): N 122.855 122.855 124.060 -1.205 RESID 152 (A): C 179.165 179.165 175.398 3.767 RESID 152 (A): CA 56.272 56.272 51.031 5.242 RESID 152 (A): CB 17.993 17.993 21.488 -3.495 RESID 153 (Y): N 116.156 116.156 120.739 -4.583 RESID 153 (Y): C 179.682 179.682 174.393 5.289 RESID 153 (Y): CA 64.391 64.391 57.031 7.360 RESID 153 (Y): CB 39.553 39.553 39.023 0.530 RESID 153 (Y): H 8.680 8.680 8.378 0.302 RESID 154 (L): N 122.327 122.327 124.248 -1.921 RESID 154 (L): C 177.336 177.336 176.157 1.179 RESID 154 (L): CA 57.905 57.905 52.876 5.029 RESID 154 (L): CB 42.009 42.009 43.493 -1.484 RESID 155 (I): N 119.079 119.079 124.013 -4.934 RESID 155 (I): C 177.589 177.589 176.294 1.295 RESID 155 (I): CA 65.996 65.996 59.975 6.021 RESID 155 (I): CB 38.179 38.179 38.738 -0.559 RESID 156 (V): N 117.551 117.551 128.280 -10.729 RESID 156 (V): C 176.163 176.163 176.720 -0.557 RESID 156 (V): CA 67.664 67.664 63.164 4.500 RESID 156 (V): CB 31.694 31.694 30.272 1.422 RESID 157 (A): N 122.470 122.470 122.019 0.451 RESID 157 (A): C 179.076 179.076 177.100 1.976 RESID 157 (A): CA 54.803 54.803 52.452 2.352 RESID 158 (V): N 116.045 116.045 121.443 -5.398 RESID 158 (V): C 177.491 177.491 175.601 1.890 RESID 158 (V): CA 67.160 67.160 62.432 4.728 RESID 158 (V): CB 31.331 31.331 32.600 -1.269 RESID 159 (L): N 116.776 116.776 117.144 -0.368 RESID 159 (L): C 178.312 178.312 176.678 1.634 RESID 159 (L): CA 57.443 57.443 51.555 5.888 RESID 159 (L): CB 41.567 41.567 43.238 -1.671 RESID 160 (V): N 118.890 118.890 120.832 -1.942 RESID 160 (V): C 177.508 177.508 175.731 1.777 RESID 160 (V): CA 67.366 67.366 61.152 6.214 RESID 160 (V): CB 31.106 31.106 34.988 -3.882 RESID 161 (V): N 118.360 118.360 119.192 -0.832 RESID 161 (V): C 176.607 176.607 175.829 0.778 RESID 161 (V): CA 67.614 67.614 61.707 5.907 RESID 161 (V): CB 31.646 31.646 31.505 0.141 RESID 162 (I): C 176.885 176.885 174.470 2.415 RESID 162 (I): CA 63.409 63.409 58.661 4.748 RESID 162 (I): CB 39.685 39.685 38.051 1.634 RESID 163 (P): C 177.398 177.398 177.175 0.223 RESID 163 (P): CA 64.732 64.732 64.716 0.016 RESID 163 (P): CB 32.493 32.493 32.096 0.397 RESID 164 (Q): N 114.777 114.777 113.169 1.608 RESID 164 (Q): C 177.218 177.218 177.213 0.005 RESID 164 (Q): CA 57.995 57.995 56.089 1.906 RESID 164 (Q): CB 28.038 28.038 28.989 -0.951 RESID 165 (G): N 107.175 107.175 106.921 0.254 RESID 165 (G): C 173.642 173.642 174.225 -0.583 RESID 165 (G): CA 44.706 44.706 44.692 0.014 RESID 166 (M): N 119.510 119.510 119.813 -0.303 RESID 166 (M): C 174.100 174.100 174.764 -0.664 RESID 166 (M): CA 54.578 54.578 54.894 -0.316 RESID 166 (M): CB 34.471 34.471 35.002 -0.531 RESID 167 (D): N 121.066 121.066 123.238 -2.172 RESID 167 (D): CA 54.435 54.435 55.729 -1.294 RESID 167 (D): CB 40.492 40.492 41.608 -1.116 RESID 168 (T): CA 61.175 61.175 61.410 -0.235 RESID 168 (T): CB 68.956 68.956 69.406 -0.450 RESID 169 (S): C 174.428 174.428 175.567 -1.139 RESID 169 (S): CA 61.190 61.190 58.076 3.114 RESID 169 (S): CB 63.421 63.421 63.573 -0.152 RESID 170 (N): CA 52.129 52.129 54.479 -2.350 RESID 171 (M): C 177.729 177.729 176.611 1.118 RESID 171 (M): CB 32.811 32.811 32.448 0.363 RESID 173 (V): CA 65.661 65.661 65.485 0.176 RESID 173 (V): CB 32.158 32.158 31.854 0.304 RESID 174 (F): N 121.584 121.584 118.332 3.252 RESID 174 (F): C 176.238 176.238 176.894 -0.656 RESID 174 (F): CA 61.804 61.804 60.736 1.068 RESID 175 (V): N 116.918 116.918 116.600 0.318 RESID 175 (V): C 177.616 177.616 177.667 -0.051 RESID 175 (V): CA 66.956 66.956 66.281 0.674 RESID 175 (V): CB 31.906 31.906 31.631 0.275 RESID 176 (Q): N 116.676 116.676 119.472 -2.796 RESID 176 (Q): C 178.340 178.340 178.773 -0.433 RESID 176 (Q): CA 58.807 58.807 58.927 -0.120 RESID 176 (Q): CB 28.236 28.236 27.912 0.324 RESID 177 (Q): N 119.180 119.180 118.741 0.439 RESID 177 (Q): C 179.958 179.958 178.275 1.683 RESID 177 (Q): CA 59.286 59.286 58.283 1.003 RESID 177 (Q): CB 28.165 28.165 27.481 0.684 RESID 178 (Y): N 126.471 126.471 121.550 4.921 RESID 178 (Y): C 177.933 177.933 178.135 -0.202 RESID 178 (Y): CA 61.885 61.885 61.439 0.446 RESID 178 (Y): CB 38.203 38.203 38.183 0.020 RESID 179 (A): N 121.844 121.844 121.101 0.743 RESID 179 (A): C 179.685 179.685 179.449 0.236 RESID 179 (A): CA 55.382 55.382 55.022 0.360 RESID 179 (A): CB 18.371 18.371 18.072 0.299 RESID 180 (D): N 118.657 118.657 119.239 -0.582 RESID 180 (D): C 179.654 179.654 178.790 0.864 RESID 180 (D): CA 57.389 57.389 57.317 0.072 RESID 180 (D): CB 39.949 39.949 40.128 -0.179 RESID 181 (T): N 120.217 120.217 113.935 6.282 RESID 181 (T): C 176.448 176.448 176.921 -0.473 RESID 181 (T): CA 67.123 67.123 65.866 1.257 RESID 181 (T): CB 68.724 68.724 69.050 -0.326 RESID 182 (V): N 121.541 121.541 118.566 2.975 RESID 182 (V): C 177.396 177.396 177.629 -0.233 RESID 182 (V): CA 67.577 67.577 66.148 1.429 RESID 182 (V): CB 30.626 30.626 31.445 -0.819 RESID 183 (K): N 120.981 120.981 120.891 0.090 RESID 183 (K): CA 54.826 54.826 58.926 -4.100 RESID 184 (Y): N 120.095 120.095 119.658 0.437 RESID 184 (Y): C 177.788 177.788 177.642 0.146 RESID 184 (Y): CA 60.518 60.518 61.517 -0.999 RESID 185 (L): N 118.050 118.050 119.540 -1.490 RESID 185 (L): C 179.374 179.374 179.484 -0.110 RESID 185 (L): CA 56.589 56.589 57.317 -0.728 RESID 185 (L): CB 42.204 42.204 41.780 0.424 RESID 186 (S): N 114.893 114.893 115.228 -0.335 RESID 186 (S): C 175.685 175.685 175.970 -0.285 RESID 186 (S): CA 61.778 61.778 61.379 0.399 RESID 186 (S): CB 62.664 62.664 63.292 -0.628 RESID 187 (E): N 119.305 119.305 118.477 0.828 RESID 187 (E): CA 56.096 56.096 55.907 0.189 RESID 187 (E): CB 30.228 30.228 29.630 0.598 N HA C CA CB H RESID 3 (Y): 0.589 ----- 3.490 0.861 0.745 ----- RESID 4 (E): -2.237 ----- -1.090 1.226 2.075 ----- RESID 5 (D): 5.596 ----- -1.449 0.253 -6.898 ----- RESID 6 (G): 3.913 ----- -1.183 -0.916 ----- ----- RESID 7 (K): 2.478 ----- 0.110 1.978 -1.753 ----- RESID 8 (Q): 1.493 ----- -0.687 4.168 -3.846 ----- RESID 9 (Y): -3.115 ----- -1.353 0.740 1.993 ----- RESID 10 (T): -3.081 ----- 1.410 0.436 1.304 ----- RESID 11 (T): -0.660 ----- 1.958 1.249 0.488 ----- RESID 12 (L): 7.270 ----- 0.227 2.314 -1.260 ----- RESID 13 (E): 4.818 ----- 0.843 2.111 0.060 ----- RESID 14 (A): 0.013 ----- 4.359 4.655 0.087 ----- RESID 15 (W): ----- ----- 4.131 2.377 -0.767 ----- RESID 16 (L): 0.707 ----- 2.121 4.449 -2.529 1.084 RESID 17 (L): -6.903 ----- 1.314 3.025 -0.812 ----- RESID 18 (M): 1.144 ----- 4.682 4.914 ----- ----- RESID 19 (A): -2.919 ----- 3.655 4.462 -2.299 1.559 RESID 20 (F): ----- ----- 1.139 4.153 -0.889 ----- RESID 21 (T): -7.451 ----- -0.413 2.692 -0.310 ----- RESID 22 (A): 0.559 ----- 5.064 2.733 -3.787 ----- RESID 23 (L): -11.330 ----- 4.123 4.864 -4.158 0.209 RESID 24 (A): -9.142 ----- 5.446 6.743 -5.144 ----- RESID 25 (L): -1.965 ----- 3.825 6.391 0.645 1.413 RESID 26 (E): -1.437 ----- 5.496 5.988 -5.485 ----- RESID 27 (L): 0.055 ----- 4.559 5.012 -2.654 1.279 RESID 28 (T): 3.587 ----- 2.307 6.247 -0.434 ----- RESID 29 (A): 5.844 ----- 4.246 4.949 -1.772 0.076 RESID 30 (L): -4.760 ----- 3.188 1.759 1.736 -0.434 RESID 31 (W): ----- ----- 2.466 1.961 -1.782 ----- RESID 32 (F): -7.183 ----- 1.513 2.998 0.673 0.384 RESID 33 (Q): ----- ----- -0.040 -1.843 2.472 ----- RESID 34 (H): -2.611 ----- -1.684 -1.043 2.494 1.815 RESID 35 (V): 0.202 ----- 0.124 -0.790 -0.324 ----- RESID 36 (M): -6.114 ----- -1.952 -1.661 -0.634 -0.005 RESID 37 (L): -6.585 ----- -0.884 -1.043 -1.647 -1.184 RESID 38 (L): 1.447 ----- -0.995 1.421 1.470 ----- RESID 39 (K): 2.790 ----- -0.717 -0.960 -0.157 2.076 RESID 40 (P): -1.423 ----- 0.253 -2.708 0.058 ----- RESID 41 (H): 6.603 ----- ----- ----- ----- ----- RESID 42 (V): -0.655 ----- 1.867 1.305 -0.122 ----- RESID 43 (L): -1.653 ----- 1.220 0.610 -0.438 ----- RESID 44 (C): -2.423 ----- 3.843 0.438 1.250 0.218 RESID 45 (I): -0.869 ----- 1.568 -0.937 -6.228 ----- RESID 46 (Y): 0.704 ----- 0.922 -2.028 -2.255 1.206 RESID 47 (E): 0.766 ----- 0.924 -1.510 -1.134 1.195 RESID 48 (R): 2.658 ----- 4.088 1.691 0.361 1.401 RESID 49 (V): 3.863 ----- 1.150 5.613 -1.934 ----- RESID 50 (A): -0.211 ----- 4.158 4.635 -0.913 ----- RESID 51 (L): ----- ----- 0.558 3.276 -1.635 ----- RESID 52 (F): 4.501 ----- 3.367 2.042 0.634 -0.015 RESID 53 (G): 3.798 ----- 0.903 3.499 ----- 0.935 RESID 54 (V): 3.503 ----- 2.442 4.459 -1.267 0.467 RESID 55 (L): -4.842 ----- 2.739 5.029 -1.420 0.741 RESID 56 (G): -0.061 ----- 1.040 3.089 ----- ----- RESID 57 (A): 0.687 ----- 2.336 4.163 -3.257 ----- RESID 58 (A): -10.521 ----- 3.091 3.421 -3.823 -0.213 RESID 59 (L): -8.498 ----- 1.843 6.249 -2.996 ----- RESID 60 (I): -9.512 ----- 4.463 3.978 -1.113 ----- RESID 61 (G): -1.111 ----- 0.690 2.990 -0.053 1.615 RESID 62 (A): -4.534 ----- -0.450 1.660 -1.667 -0.040 RESID 63 (I): -3.069 ----- ----- 5.646 0.241 ----- RESID 64 (A): -1.097 ----- ----- 1.392 0.365 ----- RESID 65 (P): -10.499 ----- ----- 2.527 ----- ----- RESID 66 (K): -4.626 ----- 0.536 -1.238 ----- ----- RESID 67 (T): 3.048 ----- -0.299 -4.057 1.626 ----- RESID 68 (P): -6.790 ----- -2.422 -2.698 0.876 ----- RESID 69 (L): 2.976 ----- 1.606 0.359 ----- 0.558 RESID 70 (R): -8.848 ----- -0.426 -1.111 -0.880 0.131 RESID 71 (Y): 1.400 ----- ----- -4.793 ----- -0.311 RESID 72 (V): -0.818 ----- -0.781 0.485 0.035 ----- RESID 73 (A): -4.667 ----- -0.053 -1.429 0.517 0.418 RESID 74 (M): -5.869 ----- -1.158 2.336 2.024 -0.488 RESID 75 (V): -2.755 ----- -0.747 1.992 0.423 -0.886 RESID 76 (I): -1.031 ----- 1.127 1.362 -0.061 ----- RESID 77 (W): 3.887 ----- -1.229 -1.657 1.771 0.921 RESID 78 (L): -1.977 ----- -0.091 -1.434 2.045 0.702 RESID 79 (Y): -1.676 ----- -1.338 1.376 -0.409 ----- RESID 80 (S): 0.993 ----- -1.108 2.082 1.020 ----- RESID 81 (A): -0.965 ----- -1.190 0.470 -0.852 ----- RESID 82 (F): 1.190 ----- -0.159 4.093 -0.471 ----- RESID 83 (R): -2.629 ----- 2.712 3.474 ----- ----- RESID 84 (G): -0.620 ----- 1.869 2.470 -0.428 ----- RESID 85 (V): 3.174 ----- -1.071 1.318 0.395 ----- RESID 86 (Q): -2.607 ----- 1.396 0.847 0.447 ----- RESID 87 (L): 1.193 ----- 0.059 1.020 0.288 1.024 RESID 88 (T): -4.700 ----- 4.438 3.496 -0.314 0.609 RESID 89 (Y): 5.282 ----- -0.705 2.282 1.562 1.430 RESID 90 (E): -0.591 ----- 2.590 1.348 -0.554 -0.059 RESID 91 (H): ----- ----- 0.400 -2.137 4.858 ----- RESID 92 (T): 4.318 ----- 0.236 1.425 0.670 1.945 RESID 93 (M): -3.447 ----- -1.101 4.835 1.199 ----- RESID 94 (L): -2.747 ----- 0.912 -0.048 -0.569 -0.357 RESID 95 (Q): -0.445 ----- 0.630 -0.199 ----- ----- RESID 96 (L): -2.483 ----- -0.653 -0.140 -0.143 ----- RESID 97 (Y): -1.425 ----- ----- -3.077 ----- 0.795 RESID 98 (P): -1.746 ----- -1.211 -1.413 1.687 ----- RESID 99 (S): 0.099 ----- 0.884 -0.040 0.553 ----- RESID 100 (P): -1.807 ----- -0.281 0.128 -0.499 ----- RESID 101 (F): -2.259 ----- -0.724 -1.134 -0.054 ----- RESID 102 (A): -4.442 ----- 0.498 2.312 0.223 -0.394 RESID 103 (T): -9.269 ----- 1.531 -1.754 -2.322 0.717 RESID 104 (C): 5.735 ----- -1.466 7.154 13.238 2.134 RESID 105 (D): -0.521 ----- 1.446 -0.116 1.047 -0.935 RESID 106 (S): 2.568 ----- 0.013 -0.355 -0.664 ----- RESID 107 (D): -1.992 ----- 0.616 0.279 1.517 ----- RESID 108 (V): -7.352 ----- -2.593 -3.458 1.198 ----- RESID 109 (R): -7.486 ----- -0.472 -0.859 0.246 ----- RESID 110 (F): -2.567 ----- 0.840 -2.289 0.418 ----- RESID 111 (P): -0.278 ----- 1.153 -1.428 -0.396 ----- RESID 112 (E): 1.782 ----- -1.795 -0.078 0.095 ----- RESID 113 (W): -10.008 ----- 3.497 -7.135 0.706 2.098 RESID 114 (L): 0.761 ----- -0.547 -0.073 -0.266 ----- RESID 115 (P): 1.852 ----- 0.433 -2.148 -1.784 ----- RESID 116 (L): 1.318 ----- 1.834 4.332 ----- ----- RESID 117 (D): -6.394 ----- 2.152 -0.246 -0.377 ----- RESID 118 (K): -10.107 ----- 1.549 -0.318 -1.270 -0.787 RESID 119 (W): -1.030 ----- 0.488 1.434 ----- ----- RESID 120 (V): -6.929 ----- 1.076 -6.101 0.793 0.286 RESID 121 (P): 0.197 ----- -0.387 -0.299 0.278 ----- RESID 122 (Q): -3.243 ----- -2.860 0.320 -0.825 1.707 RESID 123 (V): -6.398 ----- -2.621 -4.795 3.783 -0.168 RESID 124 (F): -6.552 ----- -4.586 -0.016 0.901 ----- RESID 125 (V): -2.503 ----- -0.661 -1.535 2.460 0.359 RESID 126 (A): 9.549 ----- -0.082 0.363 -1.839 1.618 RESID 127 (N): -1.126 ----- 1.114 1.637 1.478 ----- RESID 128 (S): 1.388 ----- 4.454 2.834 1.190 ----- RESID 129 (F): 3.097 ----- 1.318 2.890 -0.287 ----- RESID 130 (V): 0.999 ----- -1.654 1.676 -1.321 ----- RESID 131 (V): 8.078 ----- 0.500 1.810 0.240 ----- RESID 132 (K): -0.092 ----- 1.328 -0.149 -0.432 ----- RESID 133 (S): -0.707 ----- -0.052 -0.373 -0.903 ----- RESID 134 (L): 2.641 ----- 3.186 1.072 2.537 ----- RESID 135 (V): 5.382 ----- -0.361 4.113 -0.012 ----- RESID 136 (A): -0.691 ----- 3.204 0.119 -0.911 ----- RESID 137 (Q): 2.825 ----- ----- -3.570 ----- ----- RESID 138 (Q): -2.920 ----- 1.535 -0.686 1.116 ----- RESID 139 (E): 0.649 ----- ----- 0.702 ----- ----- RESID 140 (K): ----- ----- -0.581 -0.450 -2.269 ----- RESID 141 (A): -1.809 ----- 1.239 -0.434 0.046 ----- RESID 142 (M): -1.556 ----- -0.102 -1.272 0.423 ----- RESID 143 (P): -3.720 ----- -1.395 -2.565 -0.423 ----- RESID 144 (Q): 0.612 ----- -0.146 -0.085 -1.178 ----- RESID 145 (W): 7.154 ----- 3.646 3.774 0.102 0.931 RESID 146 (L): -1.345 ----- 2.019 1.582 -0.237 1.579 RESID 147 (L): 8.660 ----- 2.724 4.628 -2.639 0.316 RESID 148 (G): -4.649 ----- -1.394 4.568 -0.742 ----- RESID 149 (I): -0.350 ----- 2.520 4.504 ----- ----- RESID 150 (F): -0.985 ----- 6.052 8.810 -4.099 ----- RESID 151 (I): ----- ----- 3.411 5.905 -1.222 ----- RESID 152 (A): -1.205 ----- 3.767 5.242 -3.495 ----- RESID 153 (Y): -4.583 ----- 5.289 7.360 0.530 0.302 RESID 154 (L): -1.921 ----- 1.179 5.029 -1.484 ----- RESID 155 (I): -4.934 ----- 1.295 6.021 -0.559 ----- RESID 156 (V): -10.729 ----- -0.557 4.500 1.422 ----- RESID 157 (A): 0.451 ----- 1.976 2.352 ----- ----- RESID 158 (V): -5.398 ----- 1.890 4.728 -1.269 ----- RESID 159 (L): -0.368 ----- 1.634 5.888 -1.671 ----- RESID 160 (V): -1.942 ----- 1.777 6.214 -3.882 ----- RESID 161 (V): -0.832 ----- 0.778 5.907 0.141 ----- RESID 162 (I): ----- ----- 2.415 4.748 1.634 ----- RESID 163 (P): ----- ----- 0.223 0.016 0.397 ----- RESID 164 (Q): 1.608 ----- 0.005 1.906 -0.951 ----- RESID 165 (G): 0.254 ----- -0.583 0.014 ----- ----- RESID 166 (M): -0.303 ----- -0.664 -0.316 -0.531 ----- RESID 167 (D): -2.172 ----- ----- -1.294 -1.116 ----- RESID 168 (T): ----- ----- ----- -0.235 -0.450 ----- RESID 169 (S): ----- ----- -1.139 3.114 -0.152 ----- RESID 170 (N): ----- ----- ----- -2.350 ----- ----- RESID 171 (M): ----- ----- 1.118 ----- 0.363 ----- RESID 173 (V): ----- ----- ----- 0.176 0.304 ----- RESID 174 (F): 3.252 ----- -0.656 1.068 ----- ----- RESID 175 (V): 0.318 ----- -0.051 0.674 0.275 ----- RESID 176 (Q): -2.796 ----- -0.433 -0.120 0.324 ----- RESID 177 (Q): 0.439 ----- 1.683 1.003 0.684 ----- RESID 178 (Y): 4.921 ----- -0.202 0.446 0.020 ----- RESID 179 (A): 0.743 ----- 0.236 0.360 0.299 ----- RESID 180 (D): -0.582 ----- 0.864 0.072 -0.179 ----- RESID 181 (T): 6.282 ----- -0.473 1.257 -0.326 ----- RESID 182 (V): 2.975 ----- -0.233 1.429 -0.819 ----- RESID 183 (K): 0.090 ----- ----- -4.100 ----- ----- RESID 184 (Y): 0.437 ----- 0.146 -0.999 ----- ----- RESID 185 (L): -1.490 ----- -0.110 -0.728 0.424 ----- RESID 186 (S): -0.335 ----- -0.285 0.399 -0.628 ----- RESID 187 (E): 0.828 ----- ----- 0.189 0.598 ----- DATA CS_STAT_INFO N RMS: 4.102 ppm Count: 260 Average Difference: 0.780 +/- 4.035 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.913 ppm Count: 265 Average Difference: -0.627 +/- 1.811 ppm DATA CS_STAT_INFO CA RMS: 2.686 ppm Count: 291 Average Difference: -1.011 +/- 2.493 ppm DATA CS_STAT_INFO CB RMS: 1.984 ppm Count: 244 Average Difference: 0.003 +/- 1.988 ppm DATA CS_STAT_INFO HN RMS: 1.039 ppm Count: 53 Average Difference: -0.603 +/- 0.854 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.533 121.533 118.977 2.556 RESID 2 (Q): C 179.954 179.954 175.525 4.429 RESID 2 (Q): CA 59.812 59.812 56.555 3.257 RESID 2 (Q): CB 30.353 30.353 28.833 1.520 RESID 3 (Y): N 121.931 121.931 121.495 0.436 RESID 3 (Y): C 177.449 177.449 174.997 2.452 RESID 3 (Y): CA 58.391 58.391 58.791 -0.400 RESID 3 (Y): CB 40.712 40.712 37.077 3.635 RESID 4 (E): N 116.645 116.645 125.210 -8.565 RESID 4 (E): C 174.487 174.487 175.025 -0.538 RESID 4 (E): CA 55.358 55.358 54.855 0.503 RESID 4 (E): CB 33.976 33.976 33.421 0.555 RESID 5 (D): N 125.902 125.902 122.297 3.605 RESID 5 (D): C 175.591 175.591 177.122 -1.531 RESID 5 (D): CA 55.165 55.165 55.191 -0.025 RESID 5 (D): CB 32.429 32.429 40.934 -8.505 RESID 6 (G): N 116.973 116.973 114.499 2.474 RESID 6 (G): C 173.425 173.425 174.023 -0.598 RESID 6 (G): CA 45.008 45.008 45.336 -0.327 RESID 7 (K): N 122.354 122.354 118.479 3.875 RESID 7 (K): C 175.588 175.588 177.720 -2.132 RESID 7 (K): CA 57.110 57.110 57.213 -0.103 RESID 7 (K): CB 32.253 32.253 33.878 -1.625 RESID 8 (Q): N 115.549 115.549 117.304 -1.755 RESID 8 (Q): C 174.189 174.189 174.996 -0.807 RESID 8 (Q): CA 59.511 59.511 57.543 1.968 RESID 8 (Q): CB 27.197 27.197 30.457 -3.260 RESID 9 (Y): N 111.793 111.793 111.218 0.575 RESID 9 (Y): C 172.240 172.240 173.886 -1.646 RESID 9 (Y): CA 55.156 55.156 55.306 -0.151 RESID 9 (Y): CB 41.288 41.288 40.416 0.872 RESID 10 (T): N 111.789 111.789 117.535 -5.746 RESID 10 (T): C 174.550 174.550 174.188 0.362 RESID 10 (T): CA 60.350 60.350 59.173 1.177 RESID 10 (T): CB 71.600 71.600 70.564 1.036 RESID 11 (T): N 121.004 121.004 120.668 0.336 RESID 11 (T): C 175.409 175.409 174.539 0.870 RESID 11 (T): CA 62.856 62.856 61.903 0.953 RESID 11 (T): CB 69.720 69.720 69.047 0.673 RESID 12 (L): N 129.283 129.283 121.540 7.743 RESID 12 (L): C 177.517 177.517 177.486 0.031 RESID 12 (L): CA 55.898 55.898 53.860 2.038 RESID 12 (L): CB 41.632 41.632 42.289 -0.658 RESID 13 (E): N 123.334 123.334 120.109 3.225 RESID 13 (E): C 176.812 176.812 176.271 0.541 RESID 13 (E): CA 58.583 58.583 58.257 0.326 RESID 13 (E): CB 29.911 29.911 29.846 0.065 RESID 14 (A): N 123.181 123.181 119.313 3.868 RESID 14 (A): C 179.173 179.173 174.660 4.513 RESID 14 (A): CA 55.061 55.061 50.063 4.998 RESID 14 (A): CB 32.877 32.877 32.896 -0.019 RESID 15 (W): C 179.425 179.425 175.269 4.156 RESID 15 (W): CA 58.960 58.960 56.537 2.423 RESID 15 (W): CB 29.529 29.529 30.196 -0.667 RESID 16 (L): N 118.671 118.671 121.109 -2.438 RESID 16 (L): C 178.461 178.461 176.656 1.805 RESID 16 (L): CA 58.246 58.246 54.083 4.163 RESID 16 (L): CB 41.369 41.369 44.791 -3.422 RESID 16 (L): H 9.180 9.180 8.209 0.971 RESID 17 (L): N 118.515 118.515 127.384 -8.869 RESID 17 (L): C 178.787 178.787 176.554 2.233 RESID 17 (L): CA 57.832 57.832 55.300 2.532 RESID 17 (L): CB 41.395 41.395 42.278 -0.882 RESID 18 (M): N 120.633 120.633 119.424 1.209 RESID 18 (M): C 180.469 180.469 174.890 5.579 RESID 18 (M): CA 60.277 60.277 55.794 4.482 RESID 19 (A): N 123.958 123.958 125.169 -1.211 RESID 19 (A): C 178.210 178.210 175.007 3.203 RESID 19 (A): CA 55.468 55.468 49.941 5.527 RESID 19 (A): CB 17.865 17.865 21.459 -3.595 RESID 19 (A): H 9.398 9.398 7.929 1.469 RESID 20 (F): C 176.674 176.674 176.222 0.452 RESID 20 (F): CA 62.546 62.546 57.852 4.694 RESID 20 (F): CB 38.697 38.697 39.419 -0.722 RESID 21 (T): N 109.220 109.220 113.249 -4.029 RESID 21 (T): C 174.203 174.203 174.959 -0.756 RESID 21 (T): CA 66.052 66.052 63.751 2.301 RESID 21 (T): CB 68.956 68.956 69.769 -0.813 RESID 22 (A): N 123.662 123.662 120.803 2.859 RESID 22 (A): C 179.488 179.488 174.305 5.183 RESID 22 (A): CA 54.847 54.847 51.210 3.637 RESID 22 (A): CB 17.801 17.801 20.712 -2.911 RESID 23 (L): N 118.917 118.917 129.894 -10.977 RESID 23 (L): C 178.028 178.028 174.183 3.845 RESID 23 (L): CA 57.713 57.713 52.932 4.781 RESID 23 (L): CB 41.506 41.506 46.400 -4.894 RESID 23 (L): H 8.581 8.581 9.352 -0.771 RESID 24 (A): N 119.931 119.931 127.853 -7.922 RESID 24 (A): C 180.617 180.617 175.531 5.086 RESID 24 (A): CA 55.350 55.350 49.597 5.753 RESID 24 (A): CB 17.583 17.583 23.398 -5.815 RESID 25 (L): N 119.691 119.691 123.433 -3.742 RESID 25 (L): C 178.752 178.752 175.251 3.501 RESID 25 (L): CA 58.078 58.078 53.214 4.864 RESID 25 (L): CB 43.597 43.597 44.958 -1.361 RESID 25 (L): H 9.179 9.179 8.374 0.805 RESID 26 (E): N 119.651 119.651 119.704 -0.053 RESID 26 (E): C 179.334 179.334 173.558 5.776 RESID 26 (E): CA 59.584 59.584 55.269 4.315 RESID 26 (E): CB 27.202 27.202 31.628 -4.426 RESID 27 (L): N 119.661 119.661 119.096 0.565 RESID 27 (L): C 177.377 177.377 172.736 4.641 RESID 27 (L): CA 57.887 57.887 53.663 4.223 RESID 27 (L): CB 41.591 41.591 43.386 -1.795 RESID 27 (L): H 9.410 9.410 8.094 1.316 RESID 28 (T): N 118.484 118.484 120.010 -1.526 RESID 28 (T): C 175.898 175.898 173.452 2.446 RESID 28 (T): CA 67.459 67.459 61.278 6.181 RESID 28 (T): CB 67.948 67.948 66.748 1.200 RESID 29 (A): N 122.643 122.643 126.783 -4.140 RESID 29 (A): C 179.717 179.717 176.957 2.760 RESID 29 (A): CA 55.919 55.919 53.190 2.729 RESID 29 (A): CB 16.837 16.837 20.041 -3.204 RESID 29 (A): H 8.302 8.302 7.595 0.707 RESID 30 (L): N 117.408 117.408 120.996 -3.588 RESID 30 (L): C 178.143 178.143 174.760 3.383 RESID 30 (L): CA 57.384 57.384 54.153 3.231 RESID 30 (L): CB 41.679 41.679 41.103 0.576 RESID 30 (L): H 8.412 8.412 8.380 0.032 RESID 31 (W): C 179.053 179.053 176.050 3.003 RESID 31 (W): CA 59.005 59.005 58.081 0.924 RESID 31 (W): CB 28.142 28.142 29.489 -1.347 RESID 32 (F): N 119.195 119.195 125.453 -6.258 RESID 32 (F): C 177.770 177.770 176.623 1.147 RESID 32 (F): CA 61.557 61.557 61.518 0.039 RESID 32 (F): CB 38.384 38.384 38.752 -0.368 RESID 32 (F): H 9.374 9.374 8.766 0.608 RESID 33 (Q): C 177.477 177.477 177.421 0.056 RESID 33 (Q): CA 56.613 56.613 58.540 -1.927 RESID 33 (Q): CB 29.433 29.433 27.809 1.624 RESID 34 (H): N 115.948 115.948 115.206 0.742 RESID 34 (H): C 175.548 175.548 177.678 -2.130 RESID 34 (H): CA 58.733 58.733 58.056 0.677 RESID 34 (H): CB 32.084 32.084 27.906 4.178 RESID 34 (H): H 9.621 9.621 7.527 2.094 RESID 35 (V): N 116.902 116.902 120.402 -3.500 RESID 35 (V): C 177.853 177.853 178.349 -0.496 RESID 35 (V): CA 64.075 64.075 64.780 -0.705 RESID 35 (V): CB 30.626 30.626 31.413 -0.787 RESID 36 (M): N 114.145 114.145 121.092 -6.947 RESID 36 (M): C 175.905 175.905 178.195 -2.290 RESID 36 (M): CA 60.013 60.013 61.837 -1.824 RESID 36 (M): CB 38.594 38.594 39.024 -0.430 RESID 36 (M): H 7.605 7.605 8.419 -0.814 RESID 37 (L): N 111.740 111.740 119.934 -8.194 RESID 37 (L): C 177.937 177.937 179.024 -1.087 RESID 37 (L): CA 58.356 58.356 59.724 -1.368 RESID 37 (L): CB 28.114 28.114 29.866 -1.752 RESID 37 (L): H 7.121 7.121 8.784 -1.663 RESID 38 (L): N 119.304 119.304 118.369 0.935 RESID 38 (L): C 176.457 176.457 178.429 -1.972 RESID 38 (L): CA 59.519 59.519 59.231 0.288 RESID 38 (L): CB 30.795 30.795 29.965 0.830 RESID 39 (K): N 121.418 121.418 118.269 3.149 RESID 39 (K): C 176.790 176.790 177.091 -0.301 RESID 39 (K): CA 57.471 57.471 58.479 -1.008 RESID 39 (K): CB 32.650 32.650 32.998 -0.348 RESID 39 (K): H 9.359 9.359 8.366 0.993 RESID 40 (P): N 114.948 114.948 117.421 -2.473 RESID 40 (P): C 176.162 176.162 176.469 -0.307 RESID 40 (P): CA 60.451 60.451 63.063 -2.612 RESID 40 (P): CB 42.058 42.058 42.537 -0.479 RESID 41 (H): N 120.229 120.229 116.704 3.525 RESID 42 (V): N 118.166 118.166 114.241 3.925 RESID 42 (V): C 179.261 179.261 177.145 2.116 RESID 42 (V): CA 67.223 67.223 64.214 3.009 RESID 42 (V): CB 30.941 30.941 30.129 0.812 RESID 43 (L): N 115.946 115.946 118.621 -2.675 RESID 43 (L): C 178.293 178.293 176.652 1.641 RESID 43 (L): CA 57.129 57.129 57.218 -0.089 RESID 43 (L): CB 41.030 41.030 41.736 -0.707 RESID 44 (C): N 115.006 115.006 119.615 -4.609 RESID 44 (C): C 177.484 177.484 176.499 0.985 RESID 44 (C): CA 59.760 59.760 60.779 -1.019 RESID 44 (C): CB 30.651 30.651 28.736 1.915 RESID 44 (C): H 7.683 7.683 7.222 0.461 RESID 45 (I): N 119.384 119.384 121.317 -1.933 RESID 45 (I): C 179.575 179.575 178.643 0.932 RESID 45 (I): CA 62.068 62.068 64.361 -2.293 RESID 45 (I): CB 33.583 33.583 38.352 -4.769 RESID 46 (Y): N 120.126 120.126 116.783 3.343 RESID 46 (Y): C 178.397 178.397 177.468 0.929 RESID 46 (Y): CA 59.129 59.129 61.572 -2.443 RESID 46 (Y): CB 35.347 35.347 38.435 -3.088 RESID 46 (Y): H 8.958 8.958 8.315 0.643 RESID 47 (E): N 121.779 121.779 120.117 1.662 RESID 47 (E): C 179.907 179.907 178.802 1.105 RESID 47 (E): CA 57.985 57.985 59.605 -1.620 RESID 47 (E): CB 27.290 27.290 29.238 -1.948 RESID 47 (E): H 9.681 9.681 8.139 1.542 RESID 48 (R): N 119.188 119.188 117.963 1.225 RESID 48 (R): C 181.638 181.638 177.534 4.104 RESID 48 (R): CA 60.299 60.299 58.710 1.589 RESID 48 (R): CB 30.167 30.167 30.012 0.155 RESID 48 (R): H 9.213 9.213 7.585 1.628 RESID 49 (V): N 121.326 121.326 117.310 4.016 RESID 49 (V): C 177.326 177.326 176.423 0.903 RESID 49 (V): CA 66.624 66.624 62.624 4.000 RESID 49 (V): CB 31.280 31.280 32.177 -0.897 RESID 50 (A): N 122.955 122.955 124.260 -1.305 RESID 50 (A): C 179.594 179.594 175.282 4.312 RESID 50 (A): CA 55.902 55.902 51.688 4.214 RESID 50 (A): CB 16.623 16.623 18.256 -1.633 RESID 51 (L): C 177.990 177.990 176.508 1.482 RESID 51 (L): CA 57.285 57.285 53.844 3.441 RESID 51 (L): CB 41.369 41.369 43.529 -2.160 RESID 52 (F): N 122.707 122.707 119.320 3.387 RESID 52 (F): C 179.142 179.142 175.601 3.541 RESID 52 (F): CA 62.518 62.518 60.146 2.372 RESID 52 (F): CB 38.538 38.538 38.416 0.121 RESID 52 (F): H 8.863 8.863 8.785 0.078 RESID 53 (G): N 110.801 110.801 107.519 3.282 RESID 53 (G): C 175.378 175.378 173.433 1.945 RESID 53 (G): CA 48.024 48.024 44.728 3.296 RESID 53 (G): H 9.027 9.027 8.262 0.765 RESID 54 (V): N 121.926 121.926 117.539 4.387 RESID 54 (V): C 177.035 177.035 175.463 1.572 RESID 54 (V): CA 67.448 67.448 61.608 5.840 RESID 54 (V): CB 31.246 31.246 32.383 -1.137 RESID 54 (V): H 7.948 7.948 7.521 0.427 RESID 55 (L): N 119.894 119.894 126.662 -6.768 RESID 55 (L): C 178.175 178.175 175.501 2.674 RESID 55 (L): CA 58.490 58.490 53.506 4.984 RESID 55 (L): CB 42.145 42.145 42.591 -0.446 RESID 55 (L): H 8.646 8.646 8.397 0.249 RESID 56 (G): N 106.262 106.262 112.244 -5.982 RESID 56 (G): C 174.618 174.618 173.944 0.674 RESID 56 (G): CA 47.533 47.533 44.470 3.063 RESID 57 (A): N 123.002 123.002 123.879 -0.877 RESID 57 (A): C 178.688 178.688 176.053 2.635 RESID 57 (A): CA 55.548 55.548 50.910 4.638 RESID 57 (A): CB 18.065 18.065 22.263 -4.198 RESID 58 (A): N 118.866 118.866 123.915 -5.049 RESID 58 (A): C 179.348 179.348 176.319 3.029 RESID 58 (A): CA 54.763 54.763 51.248 3.515 RESID 58 (A): CB 17.898 17.898 21.203 -3.305 RESID 58 (A): H 8.674 8.674 8.887 -0.213 RESID 59 (L): N 115.384 115.384 124.829 -9.445 RESID 59 (L): C 177.654 177.654 175.310 2.344 RESID 59 (L): CA 57.387 57.387 51.365 6.022 RESID 59 (L): CB 41.209 41.209 42.623 -1.415 RESID 60 (I): N 116.140 116.140 126.831 -10.691 RESID 60 (I): C 180.024 180.024 175.044 4.980 RESID 60 (I): CA 64.263 64.263 60.480 3.783 RESID 60 (I): CB 37.240 37.240 38.346 -1.106 RESID 61 (G): N 110.127 110.127 115.428 -5.301 RESID 61 (G): C 173.716 173.716 173.996 -0.280 RESID 61 (G): CA 45.617 45.617 43.399 2.218 RESID 61 (G): CB 34.334 34.334 34.184 0.150 RESID 61 (G): H 9.046 9.046 7.936 1.110 RESID 62 (A): N 118.949 118.949 129.362 -10.413 RESID 62 (A): C 176.192 176.192 177.383 -1.191 RESID 62 (A): CA 53.268 53.268 55.128 -1.860 RESID 62 (A): CB 19.138 19.138 19.224 -0.087 RESID 62 (A): H 8.066 8.066 8.435 -0.369 RESID 63 (I): N 116.800 116.800 119.027 -2.227 RESID 63 (I): CA 66.739 66.739 61.524 5.215 RESID 63 (I): CB 37.947 37.947 36.879 1.068 RESID 64 (A): N 123.957 123.957 130.880 -6.923 RESID 64 (A): CA 52.934 52.934 52.027 0.907 RESID 64 (A): CB 19.428 19.428 20.253 -0.825 RESID 65 (P): N 128.226 128.226 137.937 -9.711 RESID 65 (P): CA 65.350 65.350 62.839 2.511 RESID 66 (K): N 116.618 116.618 120.740 -4.122 RESID 66 (K): C 177.500 177.500 176.885 0.615 RESID 66 (K): CA 56.547 56.547 57.273 -0.726 RESID 67 (T): N 128.179 128.179 124.630 3.549 RESID 67 (T): C 177.906 177.906 178.303 -0.397 RESID 67 (T): CA 60.452 60.452 64.637 -4.185 RESID 67 (T): CB 69.948 69.948 68.233 1.715 RESID 68 (P): N 129.713 129.713 136.189 -6.476 RESID 68 (P): C 177.070 177.070 180.216 -3.146 RESID 68 (P): CA 63.315 63.315 66.362 -3.047 RESID 68 (P): CB 32.458 32.458 30.455 2.003 RESID 69 (L): N 121.517 121.517 118.976 2.541 RESID 69 (L): C 179.448 179.448 177.966 1.482 RESID 69 (L): CA 57.389 57.389 56.663 0.726 RESID 69 (L): H 8.882 8.882 7.994 0.888 RESID 70 (R): N 114.028 114.028 122.648 -8.620 RESID 70 (R): C 177.925 177.925 179.235 -1.310 RESID 70 (R): CA 58.429 58.429 58.864 -0.435 RESID 70 (R): CB 29.391 29.391 30.412 -1.020 RESID 70 (R): H 8.202 8.202 7.923 0.279 RESID 71 (Y): N 121.740 121.740 120.662 1.078 RESID 71 (Y): CA 57.374 57.374 61.164 -3.790 RESID 71 (Y): H 8.136 8.136 8.689 -0.553 RESID 72 (V): N 118.416 118.416 118.820 -0.404 RESID 72 (V): C 177.702 177.702 177.535 0.167 RESID 72 (V): CA 66.098 66.098 65.512 0.586 RESID 72 (V): CB 31.343 31.343 31.667 -0.324 RESID 73 (A): N 120.283 120.283 123.021 -2.738 RESID 73 (A): C 179.763 179.763 179.709 0.054 RESID 73 (A): CA 55.785 55.785 55.582 0.203 RESID 73 (A): CB 19.265 19.265 18.475 0.790 RESID 73 (A): H 9.015 9.015 7.581 1.434 RESID 74 (M): N 115.547 115.547 120.069 -4.522 RESID 74 (M): C 177.223 177.223 178.509 -1.286 RESID 74 (M): CA 61.023 61.023 57.758 3.265 RESID 74 (M): CB 33.777 33.777 31.314 2.463 RESID 74 (M): H 8.163 8.163 7.711 0.452 RESID 75 (V): N 118.690 118.690 121.636 -2.946 RESID 75 (V): C 177.166 177.166 178.011 -0.845 RESID 75 (V): CA 67.581 67.581 65.516 2.064 RESID 75 (V): CB 31.408 31.408 31.351 0.057 RESID 75 (V): H 7.554 7.554 7.967 -0.413 RESID 76 (I): N 118.959 118.959 119.568 -0.609 RESID 76 (I): C 178.680 178.680 177.392 1.288 RESID 76 (I): CA 65.839 65.839 64.103 1.736 RESID 76 (I): CB 38.414 38.414 38.922 -0.507 RESID 77 (W): N 125.440 125.440 121.667 3.773 RESID 77 (W): C 177.153 177.153 178.358 -1.205 RESID 77 (W): CA 58.779 58.779 60.285 -1.506 RESID 77 (W): CB 30.494 30.494 28.606 1.888 RESID 77 (W): H 9.515 9.515 8.256 1.259 RESID 78 (L): N 118.968 118.968 120.062 -1.094 RESID 78 (L): C 178.381 178.381 177.653 0.728 RESID 78 (L): CA 58.041 58.041 58.365 -0.324 RESID 78 (L): CB 43.807 43.807 41.928 1.879 RESID 78 (L): H 9.367 9.367 8.284 1.083 RESID 79 (Y): N 118.181 118.181 119.560 -1.379 RESID 79 (Y): C 176.777 176.777 177.915 -1.138 RESID 79 (Y): CA 62.849 62.849 61.316 1.533 RESID 79 (Y): CB 17.827 17.827 18.099 -0.272 RESID 80 (S): N 114.286 114.286 112.854 1.432 RESID 80 (S): C 175.943 175.943 176.976 -1.033 RESID 80 (S): CA 63.515 63.515 61.529 1.986 RESID 80 (S): CB 63.941 63.941 63.087 0.854 RESID 81 (A): N 121.070 121.070 121.463 -0.393 RESID 81 (A): C 178.208 178.208 179.271 -1.063 RESID 81 (A): CA 55.224 55.224 54.558 0.666 RESID 81 (A): CB 17.897 17.897 18.732 -0.835 RESID 82 (F): N 117.560 117.560 115.483 2.077 RESID 82 (F): C 176.975 176.975 177.155 -0.180 RESID 82 (F): CA 62.132 62.132 57.806 4.326 RESID 82 (F): CB 38.497 38.497 38.638 -0.141 RESID 83 (R): N 117.110 117.110 118.144 -1.034 RESID 83 (R): C 178.637 178.637 176.525 2.112 RESID 83 (R): CA 60.291 60.291 57.085 3.206 RESID 84 (G): N 105.915 105.915 108.912 -2.997 RESID 84 (G): C 177.091 177.091 175.024 2.067 RESID 84 (G): CA 46.128 46.128 43.506 2.622 RESID 84 (G): CB 31.652 31.652 30.713 0.939 RESID 85 (V): N 124.985 124.985 121.078 3.907 RESID 85 (V): C 176.387 176.387 177.014 -0.627 RESID 85 (V): CA 66.960 66.960 65.540 1.420 RESID 85 (V): CB 31.066 31.066 31.175 -0.109 RESID 86 (Q): N 116.522 116.522 118.422 -1.900 RESID 86 (Q): C 179.586 179.586 177.677 1.909 RESID 86 (Q): CA 59.505 59.505 59.222 0.283 RESID 86 (Q): CB 28.762 28.762 28.202 0.560 RESID 87 (L): N 121.211 121.211 120.265 0.946 RESID 87 (L): C 178.396 178.396 178.610 -0.214 RESID 87 (L): CA 57.847 57.847 56.849 0.998 RESID 87 (L): CB 41.924 41.924 41.994 -0.070 RESID 87 (L): H 8.955 8.955 7.931 1.024 RESID 88 (T): N 108.251 108.251 113.144 -4.893 RESID 88 (T): C 180.013 180.013 175.628 4.385 RESID 88 (T): CA 65.112 65.112 63.539 1.573 RESID 88 (T): CB 68.805 68.805 69.670 -0.865 RESID 88 (T): H 8.764 8.764 7.861 0.903 RESID 89 (Y): N 127.947 127.947 122.912 5.035 RESID 89 (Y): C 177.244 177.244 177.392 -0.148 RESID 89 (Y): CA 69.353 69.353 67.244 2.109 RESID 89 (Y): CB 69.631 69.631 68.228 1.403 RESID 89 (Y): H 9.868 9.868 7.768 2.100 RESID 90 (E): N 121.163 121.163 119.698 1.465 RESID 90 (E): C 178.671 178.671 176.174 2.497 RESID 90 (E): CA 69.346 69.346 67.530 1.816 RESID 90 (E): CB 28.903 28.903 27.975 0.928 RESID 90 (E): H 8.515 8.515 8.358 0.157 RESID 91 (H): C 177.605 177.605 177.242 0.363 RESID 91 (H): CA 57.085 57.085 59.243 -2.159 RESID 91 (H): CB 34.128 34.128 29.259 4.869 RESID 92 (T): N 115.463 115.463 112.321 3.142 RESID 92 (T): C 176.189 176.189 176.334 -0.145 RESID 92 (T): CA 67.058 67.058 65.548 1.510 RESID 92 (T): CB 68.564 68.564 68.653 -0.089 RESID 92 (T): H 9.550 9.550 8.161 1.389 RESID 93 (M): N 117.153 117.153 118.069 -0.916 RESID 93 (M): C 176.972 176.972 178.808 -1.836 RESID 93 (M): CA 62.369 62.369 56.947 5.422 RESID 93 (M): CB 33.515 33.515 31.007 2.508 RESID 94 (L): N 117.981 117.981 121.171 -3.190 RESID 94 (L): C 180.455 180.455 179.276 1.179 RESID 94 (L): CA 57.489 57.489 57.319 0.170 RESID 94 (L): CB 41.432 41.432 41.556 -0.124 RESID 94 (L): H 8.497 8.497 8.952 -0.455 RESID 95 (Q): N 108.267 108.267 107.369 0.898 RESID 95 (Q): C 178.331 178.331 178.140 0.191 RESID 95 (Q): CA 57.604 57.604 57.053 0.551 RESID 96 (L): N 118.174 118.174 125.149 -6.975 RESID 96 (L): C 177.842 177.842 178.314 -0.472 RESID 96 (L): CA 57.747 57.747 57.461 0.286 RESID 96 (L): CB 41.721 41.721 42.036 -0.315 RESID 97 (Y): N 117.359 117.359 118.061 -0.702 RESID 97 (Y): CA 57.581 57.581 59.813 -2.232 RESID 97 (Y): H 8.485 8.485 7.786 0.699 RESID 98 (P): N 130.765 130.765 133.564 -2.799 RESID 98 (P): C 177.255 177.255 177.973 -0.718 RESID 98 (P): CA 63.847 63.847 64.802 -0.955 RESID 98 (P): CB 34.331 34.331 33.086 1.245 RESID 99 (S): N 107.448 107.448 111.249 -3.801 RESID 99 (S): C 175.602 175.602 174.606 0.996 RESID 99 (S): CA 58.145 58.145 59.429 -1.284 RESID 99 (S): CB 64.506 64.506 63.403 1.103 RESID 100 (P): N 130.137 130.137 133.557 -3.420 RESID 100 (P): C 175.374 175.374 175.351 0.023 RESID 100 (P): CA 57.323 57.323 56.713 0.610 RESID 100 (P): CB 25.642 25.642 26.012 -0.369 RESID 101 (F): N 106.084 106.084 108.696 -2.612 RESID 101 (F): C 174.992 174.992 175.933 -0.941 RESID 101 (F): CA 60.852 60.852 60.371 0.481 RESID 101 (F): CB 68.768 68.768 69.426 -0.658 RESID 102 (A): N 120.614 120.614 123.817 -3.203 RESID 102 (A): C 176.810 176.810 177.228 -0.418 RESID 102 (A): CA 54.355 54.355 52.132 2.224 RESID 102 (A): CB 37.018 37.018 37.332 -0.314 RESID 102 (A): H 7.383 7.383 8.007 -0.624 RESID 103 (T): N 112.507 112.507 114.127 -1.620 RESID 103 (T): C 175.666 175.666 174.605 1.061 RESID 103 (T): CA 59.838 59.838 62.879 -3.041 RESID 103 (T): CB 67.623 67.623 69.683 -2.060 RESID 103 (T): H 9.278 9.278 7.574 1.704 RESID 104 (C): N 122.754 122.754 118.334 4.420 RESID 104 (C): C 174.474 174.474 176.220 -1.746 RESID 104 (C): CA 64.988 64.988 59.082 5.906 RESID 104 (C): CB 42.988 42.988 28.912 14.076 RESID 104 (C): H 9.934 9.934 7.864 2.070 RESID 105 (D): N 121.350 121.350 120.763 0.587 RESID 105 (D): C 180.866 180.866 179.486 1.380 RESID 105 (D): CA 55.287 55.287 55.105 0.182 RESID 105 (D): CB 41.030 41.030 40.020 1.010 RESID 105 (D): H 8.153 8.153 8.997 -0.844 RESID 106 (S): N 116.173 116.173 114.768 1.405 RESID 106 (S): C 176.320 176.320 176.776 -0.456 RESID 106 (S): CA 61.508 61.508 61.977 -0.469 RESID 106 (S): CB 62.253 62.253 62.826 -0.573 RESID 107 (D): N 120.364 120.364 120.765 -0.401 RESID 107 (D): C 179.072 179.072 178.226 0.846 RESID 107 (D): CA 57.042 57.042 56.674 0.368 RESID 107 (D): CB 42.412 42.412 40.219 2.193 RESID 108 (V): N 112.506 112.506 120.421 -7.915 RESID 108 (V): C 175.472 175.472 178.205 -2.733 RESID 108 (V): CA 61.483 61.483 65.810 -4.327 RESID 108 (V): CB 32.076 32.076 31.580 0.496 RESID 109 (R): N 112.150 112.150 120.088 -7.938 RESID 109 (R): C 177.635 177.635 178.453 -0.818 RESID 109 (R): CA 59.172 59.172 59.279 -0.107 RESID 109 (R): CB 29.905 29.905 30.221 -0.316 RESID 110 (F): N 116.511 116.511 120.163 -3.652 RESID 110 (F): C 179.316 179.316 178.453 0.863 RESID 110 (F): CA 58.681 58.681 61.620 -2.938 RESID 110 (F): CB 40.215 40.215 40.653 -0.438 RESID 111 (P): N 120.286 120.286 116.403 3.883 RESID 111 (P): C 179.304 179.304 177.745 1.559 RESID 111 (P): CA 65.848 65.848 66.595 -0.747 RESID 111 (P): CB 30.872 30.872 30.299 0.573 RESID 112 (E): N 120.494 120.494 119.042 1.452 RESID 112 (E): C 177.165 177.165 178.749 -1.584 RESID 112 (E): CA 62.047 62.047 62.582 -0.535 RESID 112 (E): CB 38.096 38.096 37.715 0.381 RESID 113 (W): N 111.820 111.820 120.951 -9.131 RESID 113 (W): C 182.291 182.291 179.012 3.279 RESID 113 (W): CA 53.381 53.381 61.025 -7.644 RESID 113 (W): CB 37.944 37.944 38.191 -0.247 RESID 113 (W): H 9.706 9.706 7.566 2.140 RESID 114 (L): N 120.388 120.388 119.639 0.749 RESID 114 (L): C 176.327 176.327 176.721 -0.394 RESID 114 (L): CA 55.589 55.589 55.666 -0.077 RESID 114 (L): CB 41.351 41.351 41.547 -0.196 RESID 115 (P): N 120.917 120.917 120.199 0.718 RESID 115 (P): C 177.056 177.056 177.231 -0.175 RESID 115 (P): CA 61.148 61.148 64.005 -2.857 RESID 115 (P): CB 30.280 30.280 32.051 -1.772 RESID 116 (L): N 105.688 105.688 103.591 2.097 RESID 116 (L): C 178.163 178.163 176.167 1.996 RESID 116 (L): CA 58.746 58.746 54.344 4.402 RESID 117 (D): N 116.302 116.302 122.143 -5.841 RESID 117 (D): C 177.528 177.528 175.548 1.980 RESID 117 (D): CA 61.019 61.019 60.320 0.699 RESID 117 (D): CB 41.252 41.252 41.710 -0.458 RESID 118 (K): N 118.983 118.983 127.599 -8.616 RESID 118 (K): C 179.230 179.230 178.148 1.082 RESID 118 (K): CA 56.847 56.847 57.727 -0.880 RESID 118 (K): CB 32.664 32.664 33.008 -0.344 RESID 118 (K): H 7.538 7.538 9.044 -1.506 RESID 119 (W): N 113.575 113.575 112.711 0.864 RESID 119 (W): C 177.867 177.867 177.959 -0.092 RESID 119 (W): CA 48.279 48.279 47.351 0.928 RESID 120 (V): N 113.149 113.149 121.043 -7.894 RESID 120 (V): C 180.058 180.058 179.047 1.011 RESID 120 (V): CA 58.651 58.651 64.960 -6.309 RESID 120 (V): CB 31.821 31.821 31.015 0.806 RESID 120 (V): H 8.936 8.936 8.883 0.053 RESID 121 (P): N 120.950 120.950 119.687 1.263 RESID 121 (P): C 178.888 178.888 179.566 -0.678 RESID 121 (P): CA 65.185 65.185 65.846 -0.661 RESID 121 (P): CB 31.781 31.781 30.880 0.901 RESID 122 (Q): N 116.304 116.304 121.274 -4.970 RESID 122 (Q): C 174.326 174.326 177.088 -2.762 RESID 122 (Q): CA 58.463 58.463 59.044 -0.581 RESID 122 (Q): CB 38.077 38.077 39.206 -1.129 RESID 122 (Q): H 9.809 9.809 7.722 2.087 RESID 123 (V): N 113.254 113.254 119.580 -6.326 RESID 123 (V): C 175.777 175.777 178.292 -2.515 RESID 123 (V): CA 61.689 61.689 65.426 -3.737 RESID 123 (V): CB 35.373 35.373 31.477 3.896 RESID 123 (V): H 8.219 8.219 8.386 -0.167 RESID 124 (F): N 112.242 112.242 118.207 -5.965 RESID 124 (F): C 172.759 172.759 177.626 -4.867 RESID 124 (F): CA 54.716 54.716 54.925 -0.209 RESID 124 (F): CB 39.318 39.318 38.447 0.871 RESID 125 (V): N 115.233 115.233 117.593 -2.360 RESID 125 (V): C 177.034 177.034 177.765 -0.731 RESID 125 (V): CA 61.950 61.950 63.838 -1.888 RESID 125 (V): CB 33.376 33.376 31.341 2.035 RESID 125 (V): H 7.799 7.799 7.487 0.312 RESID 126 (A): N 130.709 130.709 121.499 9.210 RESID 126 (A): C 175.920 175.920 176.375 -0.455 RESID 126 (A): CA 54.493 54.493 54.407 0.086 RESID 126 (A): CB 17.215 17.215 18.093 -0.878 RESID 126 (A): H 9.014 9.014 7.631 1.383 RESID 127 (N): N 110.735 110.735 116.530 -5.795 RESID 127 (N): C 174.765 174.765 174.360 0.405 RESID 127 (N): CA 53.439 53.439 51.930 1.509 RESID 127 (N): CB 40.322 40.322 38.999 1.323 RESID 128 (S): N 116.473 116.473 116.539 -0.066 RESID 128 (S): C 180.211 180.211 174.722 5.489 RESID 128 (S): CA 59.245 59.245 57.857 1.388 RESID 128 (S): CB 65.657 65.657 64.331 1.326 RESID 129 (F): N 123.909 123.909 120.863 3.046 RESID 129 (F): C 178.812 178.812 177.609 1.203 RESID 129 (F): CA 61.696 61.696 61.015 0.681 RESID 129 (F): CB 38.085 38.085 38.682 -0.597 RESID 130 (V): N 120.105 120.105 117.501 2.604 RESID 130 (V): C 176.103 176.103 177.710 -1.607 RESID 130 (V): CA 67.485 67.485 65.807 1.678 RESID 130 (V): CB 30.323 30.323 30.844 -0.521 RESID 131 (V): N 120.839 120.839 120.678 0.161 RESID 131 (V): C 177.627 177.627 177.671 -0.044 RESID 131 (V): CA 67.222 67.222 66.177 1.045 RESID 131 (V): CB 31.544 31.544 31.579 -0.035 RESID 132 (K): N 120.348 120.348 119.665 0.683 RESID 132 (K): C 180.306 180.306 179.182 1.124 RESID 132 (K): CA 59.908 59.908 58.922 0.986 RESID 132 (K): CB 31.975 31.975 31.530 0.445 RESID 133 (S): N 115.295 115.295 115.129 0.166 RESID 133 (S): C 176.530 176.530 176.407 0.123 RESID 133 (S): CA 61.239 61.239 61.631 -0.392 RESID 133 (S): CB 62.124 62.124 62.889 -0.765 RESID 134 (L): N 123.953 123.953 122.885 1.068 RESID 134 (L): C 181.408 181.408 178.913 2.495 RESID 134 (L): CA 57.670 57.670 57.177 0.493 RESID 134 (L): CB 44.198 44.198 40.403 3.795 RESID 135 (V): N 123.264 123.264 119.322 3.942 RESID 135 (V): C 177.105 177.105 177.801 -0.696 RESID 135 (V): CA 69.046 69.046 67.129 1.917 RESID 135 (V): CB 31.486 31.486 31.387 0.099 RESID 136 (A): N 121.161 121.161 121.386 -0.225 RESID 136 (A): C 182.426 182.426 179.755 2.671 RESID 136 (A): CA 54.860 54.860 54.920 -0.060 RESID 136 (A): CB 18.013 18.013 18.446 -0.433 RESID 137 (Q): N 120.951 120.951 118.339 2.612 RESID 137 (Q): CA 54.869 54.869 58.187 -3.318 RESID 138 (Q): N 118.674 118.674 119.445 -0.771 RESID 138 (Q): C 179.523 179.523 178.137 1.386 RESID 138 (Q): CA 59.125 59.125 59.304 -0.179 RESID 138 (Q): CB 29.586 29.586 28.351 1.235 RESID 139 (E): N 119.273 119.273 119.945 -0.672 RESID 139 (E): CA 59.656 59.656 59.701 -0.045 RESID 140 (K): C 177.845 177.845 178.834 -0.989 RESID 140 (K): CA 59.010 59.010 59.325 -0.315 RESID 140 (K): CB 29.843 29.843 32.400 -2.557 RESID 141 (A): N 119.796 119.796 121.471 -1.675 RESID 141 (A): C 180.881 180.881 179.653 1.228 RESID 141 (A): CA 54.711 54.711 55.160 -0.449 RESID 141 (A): CB 18.167 18.167 18.450 -0.283 RESID 142 (M): N 119.724 119.724 120.918 -1.194 RESID 142 (M): C 179.578 179.578 179.304 0.274 RESID 142 (M): CA 56.442 56.442 58.228 -1.786 RESID 142 (M): CB 18.436 18.436 18.133 0.303 RESID 143 (P): N 117.173 117.173 120.423 -3.250 RESID 143 (P): C 178.821 178.821 179.659 -0.838 RESID 143 (P): CA 63.254 63.254 65.628 -2.374 RESID 143 (P): CB 17.946 17.946 18.497 -0.551 RESID 144 (Q): N 120.660 120.660 119.595 1.065 RESID 144 (Q): C 177.307 177.307 177.517 -0.210 RESID 144 (Q): CA 57.348 57.348 57.571 -0.223 RESID 144 (Q): CB 40.145 40.145 40.806 -0.661 RESID 145 (W): N 120.795 120.795 117.258 3.537 RESID 145 (W): C 178.709 178.709 175.364 3.345 RESID 145 (W): CA 59.535 59.535 57.553 1.982 RESID 145 (W): CB 29.345 29.345 29.283 0.062 RESID 145 (W): H 8.386 8.386 7.762 0.624 RESID 146 (L): N 118.336 118.336 118.115 0.221 RESID 146 (L): C 177.115 177.115 175.463 1.652 RESID 146 (L): CA 57.793 57.793 54.882 2.912 RESID 146 (L): CB 41.616 41.616 40.040 1.576 RESID 146 (L): H 9.033 9.033 7.103 1.930 RESID 147 (L): N 123.772 123.772 120.523 3.249 RESID 147 (L): C 178.787 178.787 176.859 1.928 RESID 147 (L): CA 58.052 58.052 55.083 2.969 RESID 147 (L): CB 41.047 41.047 41.618 -0.571 RESID 147 (L): H 8.480 8.480 8.583 -0.103 RESID 148 (G): N 104.457 104.457 115.006 -10.549 RESID 148 (G): C 174.667 174.667 175.167 -0.500 RESID 148 (G): CA 48.102 48.102 44.845 3.257 RESID 148 (G): CB 31.985 31.985 29.945 2.041 RESID 149 (I): N 121.815 121.815 117.042 4.773 RESID 149 (I): C 177.725 177.725 174.940 2.785 RESID 149 (I): CA 65.997 65.997 60.868 5.129 RESID 150 (F): N 118.894 118.894 115.360 3.534 RESID 150 (F): C 178.929 178.929 173.742 5.187 RESID 150 (F): CA 63.591 63.591 53.864 9.727 RESID 150 (F): CB 38.417 38.417 40.652 -2.235 RESID 151 (I): C 177.347 177.347 174.353 2.994 RESID 151 (I): CA 66.478 66.478 60.565 5.913 RESID 151 (I): CB 37.302 37.302 38.156 -0.854 RESID 152 (A): N 122.855 122.855 124.226 -1.371 RESID 152 (A): C 179.165 179.165 174.842 4.323 RESID 152 (A): CA 56.272 56.272 51.020 5.253 RESID 152 (A): CB 17.993 17.993 21.582 -3.589 RESID 153 (Y): N 116.156 116.156 119.337 -3.181 RESID 153 (Y): C 179.682 179.682 173.673 6.009 RESID 153 (Y): CA 64.391 64.391 57.068 7.323 RESID 153 (Y): CB 39.553 39.553 41.831 -2.278 RESID 153 (Y): H 8.680 8.680 8.405 0.275 RESID 154 (L): N 122.327 122.327 123.893 -1.566 RESID 154 (L): C 177.336 177.336 175.709 1.627 RESID 154 (L): CA 57.905 57.905 53.331 4.574 RESID 154 (L): CB 42.009 42.009 45.483 -3.474 RESID 155 (I): N 119.079 119.079 123.797 -4.718 RESID 155 (I): C 177.589 177.589 175.770 1.819 RESID 155 (I): CA 65.996 65.996 60.001 5.995 RESID 155 (I): CB 38.179 38.179 38.928 -0.749 RESID 156 (V): N 117.551 117.551 124.667 -7.116 RESID 156 (V): C 176.163 176.163 177.222 -1.059 RESID 156 (V): CA 67.664 67.664 62.946 4.718 RESID 156 (V): CB 31.694 31.694 29.311 2.383 RESID 157 (A): N 122.470 122.470 119.114 3.356 RESID 157 (A): C 179.076 179.076 177.358 1.718 RESID 157 (A): CA 54.803 54.803 52.803 2.000 RESID 158 (V): N 116.045 116.045 120.980 -4.935 RESID 158 (V): C 177.491 177.491 175.739 1.752 RESID 158 (V): CA 67.160 67.160 61.579 5.581 RESID 158 (V): CB 31.331 31.331 32.884 -1.553 RESID 159 (L): N 116.776 116.776 119.248 -2.472 RESID 159 (L): C 178.312 178.312 176.325 1.987 RESID 159 (L): CA 57.443 57.443 52.532 4.911 RESID 159 (L): CB 41.567 41.567 42.901 -1.334 RESID 160 (V): N 118.890 118.890 124.124 -5.234 RESID 160 (V): C 177.508 177.508 173.180 4.328 RESID 160 (V): CA 67.366 67.366 62.050 5.316 RESID 160 (V): CB 31.106 31.106 34.444 -3.338 RESID 161 (V): N 118.360 118.360 122.426 -4.066 RESID 161 (V): C 176.607 176.607 174.017 2.590 RESID 161 (V): CA 67.614 67.614 63.668 3.946 RESID 161 (V): CB 31.646 31.646 34.642 -2.996 RESID 162 (I): C 176.885 176.885 175.165 1.720 RESID 162 (I): CA 63.409 63.409 61.640 1.769 RESID 162 (I): CB 39.685 39.685 36.086 3.599 RESID 163 (P): C 177.398 177.398 178.671 -1.273 RESID 163 (P): CA 64.732 64.732 65.402 -0.670 RESID 163 (P): CB 32.493 32.493 32.199 0.294 RESID 164 (Q): N 114.777 114.777 115.063 -0.286 RESID 164 (Q): C 177.218 177.218 177.650 -0.432 RESID 164 (Q): CA 57.995 57.995 57.977 0.018 RESID 164 (Q): CB 28.038 28.038 27.627 0.411 RESID 165 (G): N 107.175 107.175 106.546 0.629 RESID 165 (G): C 173.642 173.642 174.152 -0.510 RESID 165 (G): CA 44.706 44.706 45.627 -0.921 RESID 166 (M): N 119.510 119.510 117.793 1.717 RESID 166 (M): C 174.100 174.100 174.324 -0.224 RESID 166 (M): CA 54.578 54.578 53.479 1.099 RESID 166 (M): CB 34.471 34.471 35.641 -1.170 RESID 167 (D): N 121.066 121.066 120.628 0.438 RESID 167 (D): CA 54.435 54.435 54.668 -0.233 RESID 167 (D): CB 40.492 40.492 41.680 -1.188 RESID 168 (T): CA 61.175 61.175 64.133 -2.958 RESID 168 (T): CB 68.956 68.956 69.153 -0.197 RESID 169 (S): C 174.428 174.428 175.516 -1.088 RESID 169 (S): CA 61.190 61.190 59.791 1.399 RESID 169 (S): CB 63.421 63.421 62.857 0.564 RESID 170 (N): CA 52.129 52.129 55.042 -2.913 RESID 171 (M): C 177.729 177.729 177.000 0.729 RESID 171 (M): CB 32.811 32.811 31.367 1.444 RESID 173 (V): CA 65.661 65.661 65.681 -0.020 RESID 173 (V): CB 32.158 32.158 31.459 0.699 RESID 174 (F): N 121.584 121.584 119.581 2.003 RESID 174 (F): C 176.238 176.238 177.280 -1.042 RESID 174 (F): CA 61.804 61.804 61.865 -0.061 RESID 175 (V): N 116.918 116.918 119.088 -2.170 RESID 175 (V): C 177.616 177.616 178.033 -0.417 RESID 175 (V): CA 66.956 66.956 66.695 0.261 RESID 175 (V): CB 31.906 31.906 31.579 0.327 RESID 176 (Q): N 116.676 116.676 116.610 0.066 RESID 176 (Q): C 178.340 178.340 178.097 0.243 RESID 176 (Q): CA 58.807 58.807 58.767 0.040 RESID 176 (Q): CB 28.236 28.236 28.246 -0.010 RESID 177 (Q): N 119.180 119.180 120.973 -1.793 RESID 177 (Q): C 179.958 179.958 178.071 1.887 RESID 177 (Q): CA 59.286 59.286 58.502 0.784 RESID 177 (Q): CB 28.165 28.165 28.126 0.039 RESID 178 (Y): N 126.471 126.471 120.359 6.112 RESID 178 (Y): C 177.933 177.933 177.302 0.631 RESID 178 (Y): CA 61.885 61.885 61.383 0.502 RESID 178 (Y): CB 38.203 38.203 38.231 -0.028 RESID 179 (A): N 121.844 121.844 119.244 2.600 RESID 179 (A): C 179.685 179.685 178.263 1.422 RESID 179 (A): CA 55.382 55.382 54.514 0.868 RESID 179 (A): CB 18.371 18.371 18.716 -0.345 RESID 180 (D): N 118.657 118.657 119.128 -0.471 RESID 180 (D): C 179.654 179.654 178.345 1.309 RESID 180 (D): CA 57.389 57.389 57.202 0.187 RESID 180 (D): CB 39.949 39.949 39.303 0.646 RESID 181 (T): N 120.217 120.217 116.968 3.249 RESID 181 (T): C 176.448 176.448 176.437 0.011 RESID 181 (T): CA 67.123 67.123 66.367 0.756 RESID 181 (T): CB 68.724 68.724 68.784 -0.060 RESID 182 (V): N 121.541 121.541 121.581 -0.040 RESID 182 (V): C 177.396 177.396 177.180 0.216 RESID 182 (V): CA 67.577 67.577 66.810 0.767 RESID 182 (V): CB 30.626 30.626 31.323 -0.697 RESID 183 (K): N 120.981 120.981 120.947 0.034 RESID 183 (K): CA 54.826 54.826 59.664 -4.838 RESID 184 (Y): N 120.095 120.095 120.079 0.016 RESID 184 (Y): C 177.788 177.788 177.834 -0.046 RESID 184 (Y): CA 60.518 60.518 60.786 -0.268 RESID 185 (L): N 118.050 118.050 117.848 0.202 RESID 185 (L): C 179.374 179.374 178.741 0.633 RESID 185 (L): CA 56.589 56.589 57.501 -0.912 RESID 185 (L): CB 42.204 42.204 41.608 0.596 RESID 186 (S): N 114.893 114.893 113.199 1.694 RESID 186 (S): C 175.685 175.685 175.988 -0.303 RESID 186 (S): CA 61.778 61.778 60.783 0.994 RESID 186 (S): CB 62.664 62.664 63.205 -0.541 RESID 187 (E): N 119.305 119.305 122.648 -3.343 RESID 187 (E): CA 56.096 56.096 58.103 -2.007 RESID 187 (E): CB 30.228 30.228 29.979 0.249 N HA C CA CB H RESID 3 (Y): 0.436 ----- 2.452 -0.400 3.635 ----- RESID 4 (E): -8.565 ----- -0.538 0.503 0.555 ----- RESID 5 (D): 3.605 ----- -1.531 -0.025 -8.505 ----- RESID 6 (G): 2.474 ----- -0.598 -0.327 ----- ----- RESID 7 (K): 3.875 ----- -2.132 -0.103 -1.625 ----- RESID 8 (Q): -1.755 ----- -0.807 1.968 -3.260 ----- RESID 9 (Y): 0.575 ----- -1.646 -0.151 0.872 ----- RESID 10 (T): -5.746 ----- 0.362 1.177 1.036 ----- RESID 11 (T): 0.336 ----- 0.870 0.953 0.673 ----- RESID 12 (L): 7.743 ----- 0.031 2.038 -0.658 ----- RESID 13 (E): 3.225 ----- 0.541 0.326 0.065 ----- RESID 14 (A): 3.868 ----- 4.513 4.998 -0.019 ----- RESID 15 (W): ----- ----- 4.156 2.423 -0.667 ----- RESID 16 (L): -2.438 ----- 1.805 4.163 -3.422 0.971 RESID 17 (L): -8.869 ----- 2.233 2.532 -0.882 ----- RESID 18 (M): 1.209 ----- 5.579 4.482 ----- ----- RESID 19 (A): -1.211 ----- 3.203 5.527 -3.595 1.469 RESID 20 (F): ----- ----- 0.452 4.694 -0.722 ----- RESID 21 (T): -4.029 ----- -0.756 2.301 -0.813 ----- RESID 22 (A): 2.859 ----- 5.183 3.637 -2.911 ----- RESID 23 (L): -10.977 ----- 3.845 4.781 -4.894 -0.771 RESID 24 (A): -7.922 ----- 5.086 5.753 -5.815 ----- RESID 25 (L): -3.742 ----- 3.501 4.864 -1.361 0.805 RESID 26 (E): -0.053 ----- 5.776 4.315 -4.426 ----- RESID 27 (L): 0.565 ----- 4.641 4.223 -1.795 1.316 RESID 28 (T): -1.526 ----- 2.446 6.181 1.200 ----- RESID 29 (A): -4.140 ----- 2.760 2.729 -3.204 0.707 RESID 30 (L): -3.588 ----- 3.383 3.231 0.576 0.032 RESID 31 (W): ----- ----- 3.003 0.924 -1.347 ----- RESID 32 (F): -6.258 ----- 1.147 0.039 -0.368 0.608 RESID 33 (Q): ----- ----- 0.056 -1.927 1.624 ----- RESID 34 (H): 0.742 ----- -2.130 0.677 4.178 2.094 RESID 35 (V): -3.500 ----- -0.496 -0.705 -0.787 ----- RESID 36 (M): -6.947 ----- -2.290 -1.824 -0.430 -0.814 RESID 37 (L): -8.194 ----- -1.087 -1.368 -1.752 -1.663 RESID 38 (L): 0.935 ----- -1.972 0.288 0.830 ----- RESID 39 (K): 3.149 ----- -0.301 -1.008 -0.348 0.993 RESID 40 (P): -2.473 ----- -0.307 -2.612 -0.479 ----- RESID 41 (H): 3.525 ----- ----- ----- ----- ----- RESID 42 (V): 3.925 ----- 2.116 3.009 0.812 ----- RESID 43 (L): -2.675 ----- 1.641 -0.089 -0.707 ----- RESID 44 (C): -4.609 ----- 0.985 -1.019 1.915 0.461 RESID 45 (I): -1.933 ----- 0.932 -2.293 -4.769 ----- RESID 46 (Y): 3.343 ----- 0.929 -2.443 -3.088 0.643 RESID 47 (E): 1.662 ----- 1.105 -1.620 -1.948 1.542 RESID 48 (R): 1.225 ----- 4.104 1.589 0.155 1.628 RESID 49 (V): 4.016 ----- 0.903 4.000 -0.897 ----- RESID 50 (A): -1.305 ----- 4.312 4.214 -1.633 ----- RESID 51 (L): ----- ----- 1.482 3.441 -2.160 ----- RESID 52 (F): 3.387 ----- 3.541 2.372 0.121 0.078 RESID 53 (G): 3.282 ----- 1.945 3.296 ----- 0.765 RESID 54 (V): 4.387 ----- 1.572 5.840 -1.137 0.427 RESID 55 (L): -6.768 ----- 2.674 4.984 -0.446 0.249 RESID 56 (G): -5.982 ----- 0.674 3.063 ----- ----- RESID 57 (A): -0.877 ----- 2.635 4.638 -4.198 ----- RESID 58 (A): -5.049 ----- 3.029 3.515 -3.305 -0.213 RESID 59 (L): -9.445 ----- 2.344 6.022 -1.415 ----- RESID 60 (I): -10.691 ----- 4.980 3.783 -1.106 ----- RESID 61 (G): -5.301 ----- -0.280 2.218 0.150 1.110 RESID 62 (A): -10.413 ----- -1.191 -1.860 -0.087 -0.369 RESID 63 (I): -2.227 ----- ----- 5.215 1.068 ----- RESID 64 (A): -6.923 ----- ----- 0.907 -0.825 ----- RESID 65 (P): -9.711 ----- ----- 2.511 ----- ----- RESID 66 (K): -4.122 ----- 0.615 -0.726 ----- ----- RESID 67 (T): 3.549 ----- -0.397 -4.185 1.715 ----- RESID 68 (P): -6.476 ----- -3.146 -3.047 2.003 ----- RESID 69 (L): 2.541 ----- 1.482 0.726 ----- 0.888 RESID 70 (R): -8.620 ----- -1.310 -0.435 -1.020 0.279 RESID 71 (Y): 1.078 ----- ----- -3.790 ----- -0.553 RESID 72 (V): -0.404 ----- 0.167 0.586 -0.324 ----- RESID 73 (A): -2.738 ----- 0.054 0.203 0.790 1.434 RESID 74 (M): -4.522 ----- -1.286 3.265 2.463 0.452 RESID 75 (V): -2.946 ----- -0.845 2.064 0.057 -0.413 RESID 76 (I): -0.609 ----- 1.288 1.736 -0.507 ----- RESID 77 (W): 3.773 ----- -1.205 -1.506 1.888 1.259 RESID 78 (L): -1.094 ----- 0.728 -0.324 1.879 1.083 RESID 79 (Y): -1.379 ----- -1.138 1.533 -0.272 ----- RESID 80 (S): 1.432 ----- -1.033 1.986 0.854 ----- RESID 81 (A): -0.393 ----- -1.063 0.666 -0.835 ----- RESID 82 (F): 2.077 ----- -0.180 4.326 -0.141 ----- RESID 83 (R): -1.034 ----- 2.112 3.206 ----- ----- RESID 84 (G): -2.997 ----- 2.067 2.622 0.939 ----- RESID 85 (V): 3.907 ----- -0.627 1.420 -0.109 ----- RESID 86 (Q): -1.900 ----- 1.909 0.283 0.560 ----- RESID 87 (L): 0.946 ----- -0.214 0.998 -0.070 1.024 RESID 88 (T): -4.893 ----- 4.385 1.573 -0.865 0.903 RESID 89 (Y): 5.035 ----- -0.148 2.109 1.403 2.100 RESID 90 (E): 1.465 ----- 2.497 1.816 0.928 0.157 RESID 91 (H): ----- ----- 0.363 -2.159 4.869 ----- RESID 92 (T): 3.142 ----- -0.145 1.510 -0.089 1.389 RESID 93 (M): -0.916 ----- -1.836 5.422 2.508 ----- RESID 94 (L): -3.190 ----- 1.179 0.170 -0.124 -0.455 RESID 95 (Q): 0.898 ----- 0.191 0.551 ----- ----- RESID 96 (L): -6.975 ----- -0.472 0.286 -0.315 ----- RESID 97 (Y): -0.702 ----- ----- -2.232 ----- 0.699 RESID 98 (P): -2.799 ----- -0.718 -0.955 1.245 ----- RESID 99 (S): -3.801 ----- 0.996 -1.284 1.103 ----- RESID 100 (P): -3.420 ----- 0.023 0.610 -0.369 ----- RESID 101 (F): -2.612 ----- -0.941 0.481 -0.658 ----- RESID 102 (A): -3.203 ----- -0.418 2.224 -0.314 -0.624 RESID 103 (T): -1.620 ----- 1.061 -3.041 -2.060 1.704 RESID 104 (C): 4.420 ----- -1.746 5.906 14.076 2.070 RESID 105 (D): 0.587 ----- 1.380 0.182 1.010 -0.844 RESID 106 (S): 1.405 ----- -0.456 -0.469 -0.573 ----- RESID 107 (D): -0.401 ----- 0.846 0.368 2.193 ----- RESID 108 (V): -7.915 ----- -2.733 -4.327 0.496 ----- RESID 109 (R): -7.938 ----- -0.818 -0.107 -0.316 ----- RESID 110 (F): -3.652 ----- 0.863 -2.938 -0.438 ----- RESID 111 (P): 3.883 ----- 1.559 -0.747 0.573 ----- RESID 112 (E): 1.452 ----- -1.584 -0.535 0.381 ----- RESID 113 (W): -9.131 ----- 3.279 -7.644 -0.247 2.140 RESID 114 (L): 0.749 ----- -0.394 -0.077 -0.196 ----- RESID 115 (P): 0.718 ----- -0.175 -2.857 -1.772 ----- RESID 116 (L): 2.097 ----- 1.996 4.402 ----- ----- RESID 117 (D): -5.841 ----- 1.980 0.699 -0.458 ----- RESID 118 (K): -8.616 ----- 1.082 -0.880 -0.344 -1.506 RESID 119 (W): 0.864 ----- -0.092 0.928 ----- ----- RESID 120 (V): -7.894 ----- 1.011 -6.309 0.806 0.053 RESID 121 (P): 1.263 ----- -0.678 -0.661 0.901 ----- RESID 122 (Q): -4.970 ----- -2.762 -0.581 -1.129 2.087 RESID 123 (V): -6.326 ----- -2.515 -3.737 3.896 -0.167 RESID 124 (F): -5.965 ----- -4.867 -0.209 0.871 ----- RESID 125 (V): -2.360 ----- -0.731 -1.888 2.035 0.312 RESID 126 (A): 9.210 ----- -0.455 0.086 -0.878 1.383 RESID 127 (N): -5.795 ----- 0.405 1.509 1.323 ----- RESID 128 (S): -0.066 ----- 5.489 1.388 1.326 ----- RESID 129 (F): 3.046 ----- 1.203 0.681 -0.597 ----- RESID 130 (V): 2.604 ----- -1.607 1.678 -0.521 ----- RESID 131 (V): 0.161 ----- -0.044 1.045 -0.035 ----- RESID 132 (K): 0.683 ----- 1.124 0.986 0.445 ----- RESID 133 (S): 0.166 ----- 0.123 -0.392 -0.765 ----- RESID 134 (L): 1.068 ----- 2.495 0.493 3.795 ----- RESID 135 (V): 3.942 ----- -0.696 1.917 0.099 ----- RESID 136 (A): -0.225 ----- 2.671 -0.060 -0.433 ----- RESID 137 (Q): 2.612 ----- ----- -3.318 ----- ----- RESID 138 (Q): -0.771 ----- 1.386 -0.179 1.235 ----- RESID 139 (E): -0.672 ----- ----- -0.045 ----- ----- RESID 140 (K): ----- ----- -0.989 -0.315 -2.557 ----- RESID 141 (A): -1.675 ----- 1.228 -0.449 -0.283 ----- RESID 142 (M): -1.194 ----- 0.274 -1.786 0.303 ----- RESID 143 (P): -3.250 ----- -0.838 -2.374 -0.551 ----- RESID 144 (Q): 1.065 ----- -0.210 -0.223 -0.661 ----- RESID 145 (W): 3.537 ----- 3.345 1.982 0.062 0.624 RESID 146 (L): 0.221 ----- 1.652 2.912 1.576 1.930 RESID 147 (L): 3.249 ----- 1.928 2.969 -0.571 -0.103 RESID 148 (G): -10.549 ----- -0.500 3.257 2.041 ----- RESID 149 (I): 4.773 ----- 2.785 5.129 ----- ----- RESID 150 (F): 3.534 ----- 5.187 9.727 -2.235 ----- RESID 151 (I): ----- ----- 2.994 5.913 -0.854 ----- RESID 152 (A): -1.371 ----- 4.323 5.253 -3.589 ----- RESID 153 (Y): -3.181 ----- 6.009 7.323 -2.278 0.275 RESID 154 (L): -1.566 ----- 1.627 4.574 -3.474 ----- RESID 155 (I): -4.718 ----- 1.819 5.995 -0.749 ----- RESID 156 (V): -7.116 ----- -1.059 4.718 2.383 ----- RESID 157 (A): 3.356 ----- 1.718 2.000 ----- ----- RESID 158 (V): -4.935 ----- 1.752 5.581 -1.553 ----- RESID 159 (L): -2.472 ----- 1.987 4.911 -1.334 ----- RESID 160 (V): -5.234 ----- 4.328 5.316 -3.338 ----- RESID 161 (V): -4.066 ----- 2.590 3.946 -2.996 ----- RESID 162 (I): ----- ----- 1.720 1.769 3.599 ----- RESID 163 (P): ----- ----- -1.273 -0.670 0.294 ----- RESID 164 (Q): -0.286 ----- -0.432 0.018 0.411 ----- RESID 165 (G): 0.629 ----- -0.510 -0.921 ----- ----- RESID 166 (M): 1.717 ----- -0.224 1.099 -1.170 ----- RESID 167 (D): 0.438 ----- ----- -0.233 -1.188 ----- RESID 168 (T): ----- ----- ----- -2.958 -0.197 ----- RESID 169 (S): ----- ----- -1.088 1.399 0.564 ----- RESID 170 (N): ----- ----- ----- -2.913 ----- ----- RESID 171 (M): ----- ----- 0.729 ----- 1.444 ----- RESID 173 (V): ----- ----- ----- -0.020 0.699 ----- RESID 174 (F): 2.003 ----- -1.042 -0.061 ----- ----- RESID 175 (V): -2.170 ----- -0.417 0.261 0.327 ----- RESID 176 (Q): 0.066 ----- 0.243 0.040 -0.010 ----- RESID 177 (Q): -1.793 ----- 1.887 0.784 0.039 ----- RESID 178 (Y): 6.112 ----- 0.631 0.502 -0.028 ----- RESID 179 (A): 2.600 ----- 1.422 0.868 -0.345 ----- RESID 180 (D): -0.471 ----- 1.309 0.187 0.646 ----- RESID 181 (T): 3.249 ----- 0.011 0.756 -0.060 ----- RESID 182 (V): -0.040 ----- 0.216 0.767 -0.697 ----- RESID 183 (K): 0.034 ----- ----- -4.838 ----- ----- RESID 184 (Y): 0.016 ----- -0.046 -0.268 ----- ----- RESID 185 (L): 0.202 ----- 0.633 -0.912 0.596 ----- RESID 186 (S): 1.694 ----- -0.303 0.994 -0.541 ----- RESID 187 (E): -3.343 ----- ----- -2.007 0.249 ----- DATA CS_STAT_INFO N RMS: 4.189 ppm Count: 260 Average Difference: 0.933 +/- 4.092 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.930 ppm Count: 265 Average Difference: -0.584 +/- 1.843 ppm DATA CS_STAT_INFO CA RMS: 2.570 ppm Count: 291 Average Difference: -0.783 +/- 2.451 ppm DATA CS_STAT_INFO CB RMS: 2.070 ppm Count: 244 Average Difference: -0.043 +/- 2.074 ppm DATA CS_STAT_INFO HN RMS: 1.105 ppm Count: 53 Average Difference: -0.597 +/- 0.938 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.533 121.533 119.676 1.857 RESID 2 (Q): C 179.954 179.954 175.239 4.715 RESID 2 (Q): CA 59.812 59.812 56.062 3.750 RESID 2 (Q): CB 30.353 30.353 28.965 1.388 RESID 3 (Y): N 121.931 121.931 118.328 3.603 RESID 3 (Y): C 177.449 177.449 174.273 3.176 RESID 3 (Y): CA 58.391 58.391 58.372 0.019 RESID 3 (Y): CB 40.712 40.712 38.971 1.741 RESID 4 (E): N 116.645 116.645 121.129 -4.484 RESID 4 (E): C 174.487 174.487 174.430 0.057 RESID 4 (E): CA 55.358 55.358 54.934 0.424 RESID 4 (E): CB 33.976 33.976 32.326 1.650 RESID 5 (D): N 125.902 125.902 121.345 4.557 RESID 5 (D): C 175.591 175.591 177.542 -1.951 RESID 5 (D): CA 55.165 55.165 55.216 -0.051 RESID 5 (D): CB 32.429 32.429 40.795 -8.366 RESID 6 (G): N 116.973 116.973 112.502 4.471 RESID 6 (G): C 173.425 173.425 174.224 -0.799 RESID 6 (G): CA 45.008 45.008 45.475 -0.467 RESID 7 (K): N 122.354 122.354 120.204 2.150 RESID 7 (K): C 175.588 175.588 177.686 -2.098 RESID 7 (K): CA 57.110 57.110 56.977 0.133 RESID 7 (K): CB 32.253 32.253 33.642 -1.389 RESID 8 (Q): N 115.549 115.549 115.865 -0.316 RESID 8 (Q): C 174.189 174.189 175.760 -1.571 RESID 8 (Q): CA 59.511 59.511 56.254 3.257 RESID 8 (Q): CB 27.197 27.197 30.556 -3.360 RESID 9 (Y): N 111.793 111.793 111.092 0.701 RESID 9 (Y): C 172.240 172.240 173.549 -1.309 RESID 9 (Y): CA 55.156 55.156 56.018 -0.862 RESID 9 (Y): CB 41.288 41.288 39.988 1.300 RESID 10 (T): N 111.789 111.789 117.160 -5.371 RESID 10 (T): C 174.550 174.550 174.439 0.111 RESID 10 (T): CA 60.350 60.350 61.062 -0.712 RESID 10 (T): CB 71.600 71.600 71.084 0.516 RESID 11 (T): N 121.004 121.004 121.274 -0.270 RESID 11 (T): C 175.409 175.409 174.801 0.608 RESID 11 (T): CA 62.856 62.856 61.971 0.885 RESID 11 (T): CB 69.720 69.720 69.482 0.238 RESID 12 (L): N 129.283 129.283 127.458 1.825 RESID 12 (L): C 177.517 177.517 177.424 0.093 RESID 12 (L): CA 55.898 55.898 55.464 0.434 RESID 12 (L): CB 41.632 41.632 42.634 -1.002 RESID 13 (E): N 123.334 123.334 121.030 2.304 RESID 13 (E): C 176.812 176.812 176.320 0.492 RESID 13 (E): CA 58.583 58.583 56.770 1.813 RESID 13 (E): CB 29.911 29.911 29.378 0.533 RESID 14 (A): N 123.181 123.181 118.766 4.415 RESID 14 (A): C 179.173 179.173 174.676 4.497 RESID 14 (A): CA 55.061 55.061 50.389 4.672 RESID 14 (A): CB 32.877 32.877 31.827 1.050 RESID 15 (W): C 179.425 179.425 175.609 3.816 RESID 15 (W): CA 58.960 58.960 56.733 2.227 RESID 15 (W): CB 29.529 29.529 30.321 -0.792 RESID 16 (L): N 118.671 118.671 123.785 -5.114 RESID 16 (L): C 178.461 178.461 177.295 1.166 RESID 16 (L): CA 58.246 58.246 54.417 3.829 RESID 16 (L): CB 41.369 41.369 42.909 -1.540 RESID 16 (L): H 9.180 9.180 8.442 0.738 RESID 17 (L): N 118.515 118.515 128.876 -10.361 RESID 17 (L): C 178.787 178.787 177.315 1.472 RESID 17 (L): CA 57.832 57.832 56.278 1.554 RESID 17 (L): CB 41.395 41.395 42.218 -0.823 RESID 18 (M): N 120.633 120.633 119.933 0.700 RESID 18 (M): C 180.469 180.469 175.784 4.685 RESID 18 (M): CA 60.277 60.277 54.977 5.300 RESID 19 (A): N 123.958 123.958 126.042 -2.084 RESID 19 (A): C 178.210 178.210 176.292 1.918 RESID 19 (A): CA 55.468 55.468 51.534 3.934 RESID 19 (A): CB 17.865 17.865 18.549 -0.684 RESID 19 (A): H 9.398 9.398 7.493 1.905 RESID 20 (F): C 176.674 176.674 176.108 0.566 RESID 20 (F): CA 62.546 62.546 57.224 5.322 RESID 20 (F): CB 38.697 38.697 39.963 -1.266 RESID 21 (T): N 109.220 109.220 114.928 -5.708 RESID 21 (T): C 174.203 174.203 175.007 -0.804 RESID 21 (T): CA 66.052 66.052 65.514 0.538 RESID 21 (T): CB 68.956 68.956 69.281 -0.325 RESID 22 (A): N 123.662 123.662 119.166 4.496 RESID 22 (A): C 179.488 179.488 175.405 4.083 RESID 22 (A): CA 54.847 54.847 50.505 4.342 RESID 22 (A): CB 17.801 17.801 21.700 -3.899 RESID 23 (L): N 118.917 118.917 128.755 -9.838 RESID 23 (L): C 178.028 178.028 174.474 3.554 RESID 23 (L): CA 57.713 57.713 52.495 5.218 RESID 23 (L): CB 41.506 41.506 44.804 -3.298 RESID 23 (L): H 8.581 8.581 9.095 -0.514 RESID 24 (A): N 119.931 119.931 129.138 -9.207 RESID 24 (A): C 180.617 180.617 175.274 5.343 RESID 24 (A): CA 55.350 55.350 50.416 4.934 RESID 24 (A): CB 17.583 17.583 22.057 -4.474 RESID 25 (L): N 119.691 119.691 127.391 -7.700 RESID 25 (L): C 178.752 178.752 175.662 3.090 RESID 25 (L): CA 58.078 58.078 53.575 4.503 RESID 25 (L): CB 43.597 43.597 43.513 0.084 RESID 25 (L): H 9.179 9.179 8.959 0.220 RESID 26 (E): N 119.651 119.651 122.067 -2.416 RESID 26 (E): C 179.334 179.334 173.682 5.652 RESID 26 (E): CA 59.584 59.584 54.001 5.583 RESID 26 (E): CB 27.202 27.202 32.706 -5.504 RESID 27 (L): N 119.661 119.661 121.321 -1.660 RESID 27 (L): C 177.377 177.377 173.236 4.141 RESID 27 (L): CA 57.887 57.887 53.603 4.284 RESID 27 (L): CB 41.591 41.591 41.993 -0.402 RESID 27 (L): H 9.410 9.410 8.236 1.174 RESID 28 (T): N 118.484 118.484 121.313 -2.829 RESID 28 (T): C 175.898 175.898 173.028 2.870 RESID 28 (T): CA 67.459 67.459 62.738 4.721 RESID 28 (T): CB 67.948 67.948 65.880 2.068 RESID 29 (A): N 122.643 122.643 123.989 -1.346 RESID 29 (A): C 179.717 179.717 177.497 2.220 RESID 29 (A): CA 55.919 55.919 52.048 3.871 RESID 29 (A): CB 16.837 16.837 19.604 -2.767 RESID 29 (A): H 8.302 8.302 7.804 0.498 RESID 30 (L): N 117.408 117.408 123.631 -6.223 RESID 30 (L): C 178.143 178.143 175.466 2.677 RESID 30 (L): CA 57.384 57.384 54.689 2.695 RESID 30 (L): CB 41.679 41.679 40.451 1.228 RESID 30 (L): H 8.412 8.412 8.651 -0.239 RESID 31 (W): C 179.053 179.053 177.193 1.860 RESID 31 (W): CA 59.005 59.005 58.955 0.050 RESID 31 (W): CB 28.142 28.142 29.467 -1.325 RESID 32 (F): N 119.195 119.195 125.804 -6.609 RESID 32 (F): C 177.770 177.770 177.049 0.721 RESID 32 (F): CA 61.557 61.557 59.722 1.835 RESID 32 (F): CB 38.384 38.384 38.290 0.094 RESID 32 (F): H 9.374 9.374 8.613 0.761 RESID 33 (Q): C 177.477 177.477 177.177 0.300 RESID 33 (Q): CA 56.613 56.613 58.688 -2.075 RESID 33 (Q): CB 29.433 29.433 27.688 1.745 RESID 34 (H): N 115.948 115.948 118.493 -2.545 RESID 34 (H): C 175.548 175.548 177.041 -1.493 RESID 34 (H): CA 58.733 58.733 59.341 -0.608 RESID 34 (H): CB 32.084 32.084 29.519 2.565 RESID 34 (H): H 9.621 9.621 8.142 1.479 RESID 35 (V): N 116.902 116.902 118.478 -1.576 RESID 35 (V): C 177.853 177.853 178.022 -0.169 RESID 35 (V): CA 64.075 64.075 64.588 -0.513 RESID 35 (V): CB 30.626 30.626 31.375 -0.749 RESID 36 (M): N 114.145 114.145 120.591 -6.446 RESID 36 (M): C 175.905 175.905 177.899 -1.994 RESID 36 (M): CA 60.013 60.013 61.256 -1.243 RESID 36 (M): CB 38.594 38.594 39.640 -1.046 RESID 36 (M): H 7.605 7.605 7.747 -0.142 RESID 37 (L): N 111.740 111.740 119.187 -7.447 RESID 37 (L): C 177.937 177.937 178.465 -0.528 RESID 37 (L): CA 58.356 58.356 59.076 -0.720 RESID 37 (L): CB 28.114 28.114 29.927 -1.813 RESID 37 (L): H 7.121 7.121 8.674 -1.553 RESID 38 (L): N 119.304 119.304 118.615 0.689 RESID 38 (L): C 176.457 176.457 177.065 -0.608 RESID 38 (L): CA 59.519 59.519 58.358 1.161 RESID 38 (L): CB 30.795 30.795 29.551 1.244 RESID 39 (K): N 121.418 121.418 116.464 4.954 RESID 39 (K): C 176.790 176.790 177.283 -0.493 RESID 39 (K): CA 57.471 57.471 58.105 -0.634 RESID 39 (K): CB 32.650 32.650 32.714 -0.064 RESID 39 (K): H 9.359 9.359 7.002 2.357 RESID 40 (P): N 114.948 114.948 118.075 -3.127 RESID 40 (P): C 176.162 176.162 176.248 -0.086 RESID 40 (P): CA 60.451 60.451 62.899 -2.448 RESID 40 (P): CB 42.058 42.058 41.897 0.161 RESID 41 (H): N 120.229 120.229 113.540 6.689 RESID 42 (V): N 118.166 118.166 118.607 -0.441 RESID 42 (V): C 179.261 179.261 177.570 1.691 RESID 42 (V): CA 67.223 67.223 64.787 2.436 RESID 42 (V): CB 30.941 30.941 29.835 1.106 RESID 43 (L): N 115.946 115.946 117.015 -1.069 RESID 43 (L): C 178.293 178.293 177.318 0.975 RESID 43 (L): CA 57.129 57.129 57.281 -0.152 RESID 43 (L): CB 41.030 41.030 41.791 -0.762 RESID 44 (C): N 115.006 115.006 120.502 -5.496 RESID 44 (C): C 177.484 177.484 176.350 1.134 RESID 44 (C): CA 59.760 59.760 61.563 -1.803 RESID 44 (C): CB 30.651 30.651 28.555 2.096 RESID 44 (C): H 7.683 7.683 7.337 0.346 RESID 45 (I): N 119.384 119.384 120.738 -1.354 RESID 45 (I): C 179.575 179.575 177.908 1.667 RESID 45 (I): CA 62.068 62.068 64.188 -2.120 RESID 45 (I): CB 33.583 33.583 38.361 -4.778 RESID 46 (Y): N 120.126 120.126 119.611 0.515 RESID 46 (Y): C 178.397 178.397 177.700 0.697 RESID 46 (Y): CA 59.129 59.129 61.171 -2.042 RESID 46 (Y): CB 35.347 35.347 38.615 -3.268 RESID 46 (Y): H 8.958 8.958 8.460 0.498 RESID 47 (E): N 121.779 121.779 117.735 4.044 RESID 47 (E): C 179.907 179.907 178.350 1.557 RESID 47 (E): CA 57.985 57.985 59.172 -1.187 RESID 47 (E): CB 27.290 27.290 29.011 -1.720 RESID 47 (E): H 9.681 9.681 8.070 1.611 RESID 48 (R): N 119.188 119.188 117.833 1.355 RESID 48 (R): C 181.638 181.638 176.731 4.907 RESID 48 (R): CA 60.299 60.299 57.972 2.327 RESID 48 (R): CB 30.167 30.167 30.398 -0.230 RESID 48 (R): H 9.213 9.213 7.549 1.664 RESID 49 (V): N 121.326 121.326 119.375 1.951 RESID 49 (V): C 177.326 177.326 173.842 3.484 RESID 49 (V): CA 66.624 66.624 61.860 4.764 RESID 49 (V): CB 31.280 31.280 32.319 -1.039 RESID 50 (A): N 122.955 122.955 126.178 -3.223 RESID 50 (A): C 179.594 179.594 175.049 4.545 RESID 50 (A): CA 55.902 55.902 48.202 7.700 RESID 50 (A): CB 16.623 16.623 20.891 -4.268 RESID 51 (L): C 177.990 177.990 176.997 0.993 RESID 51 (L): CA 57.285 57.285 55.791 1.494 RESID 51 (L): CB 41.369 41.369 42.390 -1.021 RESID 52 (F): N 122.707 122.707 116.022 6.685 RESID 52 (F): C 179.142 179.142 175.813 3.329 RESID 52 (F): CA 62.518 62.518 59.723 2.795 RESID 52 (F): CB 38.538 38.538 37.212 1.326 RESID 52 (F): H 8.863 8.863 8.953 -0.090 RESID 53 (G): N 110.801 110.801 107.536 3.265 RESID 53 (G): C 175.378 175.378 175.141 0.237 RESID 53 (G): CA 48.024 48.024 45.436 2.588 RESID 53 (G): H 9.027 9.027 8.021 1.006 RESID 54 (V): N 121.926 121.926 117.157 4.769 RESID 54 (V): C 177.035 177.035 175.222 1.813 RESID 54 (V): CA 67.448 67.448 63.175 4.272 RESID 54 (V): CB 31.246 31.246 32.435 -1.189 RESID 54 (V): H 7.948 7.948 7.659 0.289 RESID 55 (L): N 119.894 119.894 122.983 -3.089 RESID 55 (L): C 178.175 178.175 175.781 2.394 RESID 55 (L): CA 58.490 58.490 53.844 4.646 RESID 55 (L): CB 42.145 42.145 42.890 -0.745 RESID 55 (L): H 8.646 8.646 8.131 0.515 RESID 56 (G): N 106.262 106.262 109.698 -3.436 RESID 56 (G): C 174.618 174.618 173.759 0.859 RESID 56 (G): CA 47.533 47.533 44.537 2.996 RESID 57 (A): N 123.002 123.002 130.623 -7.621 RESID 57 (A): C 178.688 178.688 176.180 2.508 RESID 57 (A): CA 55.548 55.548 51.239 4.309 RESID 57 (A): CB 18.065 18.065 19.785 -1.720 RESID 58 (A): N 118.866 118.866 129.934 -11.068 RESID 58 (A): C 179.348 179.348 176.490 2.858 RESID 58 (A): CA 54.763 54.763 51.658 3.105 RESID 58 (A): CB 17.898 17.898 20.632 -2.734 RESID 58 (A): H 8.674 8.674 8.866 -0.192 RESID 59 (L): N 115.384 115.384 124.401 -9.017 RESID 59 (L): C 177.654 177.654 175.258 2.396 RESID 59 (L): CA 57.387 57.387 51.624 5.763 RESID 59 (L): CB 41.209 41.209 44.861 -3.652 RESID 60 (I): N 116.140 116.140 124.778 -8.638 RESID 60 (I): C 180.024 180.024 175.504 4.520 RESID 60 (I): CA 64.263 64.263 60.227 4.036 RESID 60 (I): CB 37.240 37.240 39.409 -2.169 RESID 61 (G): N 110.127 110.127 111.616 -1.489 RESID 61 (G): C 173.716 173.716 173.704 0.012 RESID 61 (G): CA 45.617 45.617 42.479 3.138 RESID 61 (G): CB 34.334 34.334 34.414 -0.080 RESID 61 (G): H 9.046 9.046 8.371 0.675 RESID 62 (A): N 118.949 118.949 124.782 -5.833 RESID 62 (A): C 176.192 176.192 178.278 -2.086 RESID 62 (A): CA 53.268 53.268 54.261 -0.993 RESID 62 (A): CB 19.138 19.138 19.137 0.001 RESID 62 (A): H 8.066 8.066 8.347 -0.281 RESID 63 (I): N 116.800 116.800 118.016 -1.216 RESID 63 (I): CA 66.739 66.739 61.353 5.386 RESID 63 (I): CB 37.947 37.947 38.206 -0.259 RESID 64 (A): N 123.957 123.957 121.999 1.958 RESID 64 (A): CA 52.934 52.934 53.641 -0.707 RESID 64 (A): CB 19.428 19.428 17.272 2.156 RESID 65 (P): N 128.226 128.226 133.531 -5.305 RESID 65 (P): CA 65.350 65.350 62.801 2.549 RESID 66 (K): N 116.618 116.618 121.408 -4.790 RESID 66 (K): C 177.500 177.500 177.027 0.473 RESID 66 (K): CA 56.547 56.547 57.520 -0.973 RESID 67 (T): N 128.179 128.179 124.066 4.113 RESID 67 (T): C 177.906 177.906 178.545 -0.639 RESID 67 (T): CA 60.452 60.452 65.141 -4.689 RESID 67 (T): CB 69.948 69.948 68.361 1.587 RESID 68 (P): N 129.713 129.713 134.198 -4.485 RESID 68 (P): C 177.070 177.070 179.437 -2.367 RESID 68 (P): CA 63.315 63.315 65.992 -2.677 RESID 68 (P): CB 32.458 32.458 31.265 1.193 RESID 69 (L): N 121.517 121.517 120.834 0.683 RESID 69 (L): C 179.448 179.448 178.388 1.060 RESID 69 (L): CA 57.389 57.389 57.206 0.183 RESID 69 (L): H 8.882 8.882 8.536 0.346 RESID 70 (R): N 114.028 114.028 122.136 -8.108 RESID 70 (R): C 177.925 177.925 178.584 -0.659 RESID 70 (R): CA 58.429 58.429 59.008 -0.579 RESID 70 (R): CB 29.391 29.391 29.973 -0.582 RESID 70 (R): H 8.202 8.202 7.927 0.275 RESID 71 (Y): N 121.740 121.740 120.757 0.983 RESID 71 (Y): CA 57.374 57.374 61.373 -3.999 RESID 71 (Y): H 8.136 8.136 7.681 0.455 RESID 72 (V): N 118.416 118.416 119.060 -0.644 RESID 72 (V): C 177.702 177.702 178.185 -0.483 RESID 72 (V): CA 66.098 66.098 65.563 0.535 RESID 72 (V): CB 31.343 31.343 30.754 0.589 RESID 73 (A): N 120.283 120.283 124.023 -3.740 RESID 73 (A): C 179.763 179.763 179.461 0.302 RESID 73 (A): CA 55.785 55.785 57.344 -1.559 RESID 73 (A): CB 19.265 19.265 18.769 0.496 RESID 73 (A): H 9.015 9.015 8.134 0.881 RESID 74 (M): N 115.547 115.547 121.723 -6.176 RESID 74 (M): C 177.223 177.223 178.007 -0.784 RESID 74 (M): CA 61.023 61.023 58.474 2.549 RESID 74 (M): CB 33.777 33.777 32.054 1.723 RESID 74 (M): H 8.163 8.163 8.151 0.012 RESID 75 (V): N 118.690 118.690 120.572 -1.882 RESID 75 (V): C 177.166 177.166 178.040 -0.874 RESID 75 (V): CA 67.581 67.581 65.522 2.059 RESID 75 (V): CB 31.408 31.408 30.872 0.536 RESID 75 (V): H 7.554 7.554 8.608 -1.054 RESID 76 (I): N 118.959 118.959 119.764 -0.805 RESID 76 (I): C 178.680 178.680 177.349 1.331 RESID 76 (I): CA 65.839 65.839 64.212 1.627 RESID 76 (I): CB 38.414 38.414 38.732 -0.318 RESID 77 (W): N 125.440 125.440 122.318 3.122 RESID 77 (W): C 177.153 177.153 178.296 -1.143 RESID 77 (W): CA 58.779 58.779 60.320 -1.541 RESID 77 (W): CB 30.494 30.494 28.650 1.844 RESID 77 (W): H 9.515 9.515 8.422 1.093 RESID 78 (L): N 118.968 118.968 120.040 -1.072 RESID 78 (L): C 178.381 178.381 177.851 0.530 RESID 78 (L): CA 58.041 58.041 58.413 -0.372 RESID 78 (L): CB 43.807 43.807 41.981 1.826 RESID 78 (L): H 9.367 9.367 8.482 0.885 RESID 79 (Y): N 118.181 118.181 119.811 -1.630 RESID 79 (Y): C 176.777 176.777 177.969 -1.192 RESID 79 (Y): CA 62.849 62.849 61.271 1.578 RESID 79 (Y): CB 17.827 17.827 18.217 -0.390 RESID 80 (S): N 114.286 114.286 113.052 1.234 RESID 80 (S): C 175.943 175.943 176.796 -0.853 RESID 80 (S): CA 63.515 63.515 61.488 2.027 RESID 80 (S): CB 63.941 63.941 63.060 0.881 RESID 81 (A): N 121.070 121.070 122.428 -1.358 RESID 81 (A): C 178.208 178.208 179.849 -1.641 RESID 81 (A): CA 55.224 55.224 54.624 0.600 RESID 81 (A): CB 17.897 17.897 18.633 -0.736 RESID 82 (F): N 117.560 117.560 114.660 2.900 RESID 82 (F): C 176.975 176.975 177.057 -0.082 RESID 82 (F): CA 62.132 62.132 59.017 3.115 RESID 82 (F): CB 38.497 38.497 38.424 0.073 RESID 83 (R): N 117.110 117.110 117.027 0.083 RESID 83 (R): C 178.637 178.637 176.566 2.071 RESID 83 (R): CA 60.291 60.291 56.435 3.856 RESID 84 (G): N 105.915 105.915 111.210 -5.295 RESID 84 (G): C 177.091 177.091 175.148 1.943 RESID 84 (G): CA 46.128 46.128 45.727 0.401 RESID 84 (G): CB 31.652 31.652 30.625 1.027 RESID 85 (V): N 124.985 124.985 121.164 3.821 RESID 85 (V): C 176.387 176.387 177.528 -1.141 RESID 85 (V): CA 66.960 66.960 65.447 1.513 RESID 85 (V): CB 31.066 31.066 30.956 0.110 RESID 86 (Q): N 116.522 116.522 119.222 -2.700 RESID 86 (Q): C 179.586 179.586 177.920 1.666 RESID 86 (Q): CA 59.505 59.505 59.165 0.340 RESID 86 (Q): CB 28.762 28.762 28.581 0.181 RESID 87 (L): N 121.211 121.211 119.794 1.417 RESID 87 (L): C 178.396 178.396 178.423 -0.027 RESID 87 (L): CA 57.847 57.847 57.086 0.761 RESID 87 (L): CB 41.924 41.924 42.182 -0.258 RESID 87 (L): H 8.955 8.955 7.573 1.382 RESID 88 (T): N 108.251 108.251 108.907 -0.656 RESID 88 (T): C 180.013 180.013 175.943 4.070 RESID 88 (T): CA 65.112 65.112 63.703 1.409 RESID 88 (T): CB 68.805 68.805 68.814 -0.009 RESID 88 (T): H 8.764 8.764 7.976 0.788 RESID 89 (Y): N 127.947 127.947 122.168 5.779 RESID 89 (Y): C 177.244 177.244 177.689 -0.445 RESID 89 (Y): CA 69.353 69.353 67.362 1.991 RESID 89 (Y): CB 69.631 69.631 68.857 0.774 RESID 89 (Y): H 9.868 9.868 8.099 1.769 RESID 90 (E): N 121.163 121.163 119.713 1.450 RESID 90 (E): C 178.671 178.671 175.925 2.746 RESID 90 (E): CA 69.346 69.346 67.806 1.540 RESID 90 (E): CB 28.903 28.903 29.326 -0.423 RESID 90 (E): H 8.515 8.515 7.966 0.549 RESID 91 (H): C 177.605 177.605 176.906 0.699 RESID 91 (H): CA 57.085 57.085 58.721 -1.636 RESID 91 (H): CB 34.128 34.128 29.416 4.712 RESID 92 (T): N 115.463 115.463 113.460 2.003 RESID 92 (T): C 176.189 176.189 175.997 0.192 RESID 92 (T): CA 67.058 67.058 64.917 2.141 RESID 92 (T): CB 68.564 68.564 68.291 0.273 RESID 92 (T): H 9.550 9.550 8.384 1.166 RESID 93 (M): N 117.153 117.153 119.692 -2.539 RESID 93 (M): C 176.972 176.972 177.819 -0.847 RESID 93 (M): CA 62.369 62.369 58.028 4.341 RESID 93 (M): CB 33.515 33.515 32.226 1.289 RESID 94 (L): N 117.981 117.981 119.680 -1.699 RESID 94 (L): C 180.455 180.455 179.414 1.041 RESID 94 (L): CA 57.489 57.489 57.111 0.378 RESID 94 (L): CB 41.432 41.432 41.238 0.194 RESID 94 (L): H 8.497 8.497 8.088 0.409 RESID 95 (Q): N 108.267 108.267 107.972 0.295 RESID 95 (Q): C 178.331 178.331 177.097 1.234 RESID 95 (Q): CA 57.604 57.604 57.584 0.020 RESID 96 (L): N 118.174 118.174 118.726 -0.552 RESID 96 (L): C 177.842 177.842 178.254 -0.412 RESID 96 (L): CA 57.747 57.747 57.240 0.507 RESID 96 (L): CB 41.721 41.721 42.050 -0.329 RESID 97 (Y): N 117.359 117.359 119.148 -1.789 RESID 97 (Y): CA 57.581 57.581 60.953 -3.372 RESID 97 (Y): H 8.485 8.485 7.583 0.902 RESID 98 (P): N 130.765 130.765 133.879 -3.114 RESID 98 (P): C 177.255 177.255 178.548 -1.293 RESID 98 (P): CA 63.847 63.847 65.460 -1.613 RESID 98 (P): CB 34.331 34.331 32.366 1.965 RESID 99 (S): N 107.448 107.448 113.061 -5.613 RESID 99 (S): C 175.602 175.602 173.938 1.664 RESID 99 (S): CA 58.145 58.145 59.043 -0.898 RESID 99 (S): CB 64.506 64.506 63.163 1.343 RESID 100 (P): N 130.137 130.137 130.447 -0.310 RESID 100 (P): C 175.374 175.374 176.947 -1.573 RESID 100 (P): CA 57.323 57.323 57.378 -0.055 RESID 100 (P): CB 25.642 25.642 26.071 -0.429 RESID 101 (F): N 106.084 106.084 109.600 -3.516 RESID 101 (F): C 174.992 174.992 176.185 -1.193 RESID 101 (F): CA 60.852 60.852 62.579 -1.727 RESID 101 (F): CB 68.768 68.768 68.916 -0.148 RESID 102 (A): N 120.614 120.614 121.917 -1.303 RESID 102 (A): C 176.810 176.810 177.935 -1.125 RESID 102 (A): CA 54.355 54.355 52.849 1.506 RESID 102 (A): CB 37.018 37.018 36.920 0.098 RESID 102 (A): H 7.383 7.383 7.697 -0.314 RESID 103 (T): N 112.507 112.507 114.525 -2.018 RESID 103 (T): C 175.666 175.666 175.191 0.475 RESID 103 (T): CA 59.838 59.838 64.562 -4.724 RESID 103 (T): CB 67.623 67.623 68.425 -0.802 RESID 103 (T): H 9.278 9.278 7.966 1.312 RESID 104 (C): N 122.754 122.754 118.381 4.373 RESID 104 (C): C 174.474 174.474 175.066 -0.592 RESID 104 (C): CA 64.988 64.988 57.298 7.689 RESID 104 (C): CB 42.988 42.988 30.342 12.646 RESID 104 (C): H 9.934 9.934 8.461 1.473 RESID 105 (D): N 121.350 121.350 122.843 -1.493 RESID 105 (D): C 180.866 180.866 179.823 1.043 RESID 105 (D): CA 55.287 55.287 55.149 0.138 RESID 105 (D): CB 41.030 41.030 40.175 0.855 RESID 105 (D): H 8.153 8.153 9.044 -0.891 RESID 106 (S): N 116.173 116.173 113.931 2.242 RESID 106 (S): C 176.320 176.320 176.191 0.129 RESID 106 (S): CA 61.508 61.508 61.899 -0.391 RESID 106 (S): CB 62.253 62.253 62.907 -0.654 RESID 107 (D): N 120.364 120.364 121.947 -1.583 RESID 107 (D): C 179.072 179.072 178.626 0.446 RESID 107 (D): CA 57.042 57.042 56.601 0.441 RESID 107 (D): CB 42.412 42.412 40.239 2.173 RESID 108 (V): N 112.506 112.506 120.703 -8.197 RESID 108 (V): C 175.472 175.472 177.826 -2.354 RESID 108 (V): CA 61.483 61.483 66.338 -4.855 RESID 108 (V): CB 32.076 32.076 31.801 0.275 RESID 109 (R): N 112.150 112.150 120.522 -8.372 RESID 109 (R): C 177.635 177.635 179.282 -1.647 RESID 109 (R): CA 59.172 59.172 59.545 -0.373 RESID 109 (R): CB 29.905 29.905 30.096 -0.191 RESID 110 (F): N 116.511 116.511 118.469 -1.958 RESID 110 (F): C 179.316 179.316 177.901 1.415 RESID 110 (F): CA 58.681 58.681 61.057 -2.376 RESID 110 (F): CB 40.215 40.215 39.852 0.363 RESID 111 (P): N 120.286 120.286 119.889 0.397 RESID 111 (P): C 179.304 179.304 177.731 1.573 RESID 111 (P): CA 65.848 65.848 66.986 -1.138 RESID 111 (P): CB 30.872 30.872 31.173 -0.301 RESID 112 (E): N 120.494 120.494 118.619 1.875 RESID 112 (E): C 177.165 177.165 178.842 -1.677 RESID 112 (E): CA 62.047 62.047 61.865 0.182 RESID 112 (E): CB 38.096 38.096 37.727 0.369 RESID 113 (W): N 111.820 111.820 120.284 -8.464 RESID 113 (W): C 182.291 182.291 178.882 3.409 RESID 113 (W): CA 53.381 53.381 58.908 -5.527 RESID 113 (W): CB 37.944 37.944 36.529 1.415 RESID 113 (W): H 9.706 9.706 7.254 2.452 RESID 114 (L): N 120.388 120.388 119.843 0.545 RESID 114 (L): C 176.327 176.327 177.038 -0.711 RESID 114 (L): CA 55.589 55.589 55.614 -0.025 RESID 114 (L): CB 41.351 41.351 41.529 -0.178 RESID 115 (P): N 120.917 120.917 119.060 1.857 RESID 115 (P): C 177.056 177.056 176.826 0.230 RESID 115 (P): CA 61.148 61.148 63.369 -2.221 RESID 115 (P): CB 30.280 30.280 31.526 -1.246 RESID 116 (L): N 105.688 105.688 104.315 1.373 RESID 116 (L): C 178.163 178.163 176.374 1.789 RESID 116 (L): CA 58.746 58.746 54.494 4.252 RESID 117 (D): N 116.302 116.302 121.572 -5.270 RESID 117 (D): C 177.528 177.528 176.033 1.495 RESID 117 (D): CA 61.019 61.019 60.924 0.095 RESID 117 (D): CB 41.252 41.252 42.254 -1.002 RESID 118 (K): N 118.983 118.983 128.444 -9.461 RESID 118 (K): C 179.230 179.230 177.761 1.469 RESID 118 (K): CA 56.847 56.847 57.650 -0.803 RESID 118 (K): CB 32.664 32.664 32.803 -0.139 RESID 118 (K): H 7.538 7.538 8.641 -1.103 RESID 119 (W): N 113.575 113.575 114.053 -0.478 RESID 119 (W): C 177.867 177.867 177.678 0.189 RESID 119 (W): CA 48.279 48.279 46.743 1.536 RESID 120 (V): N 113.149 113.149 121.088 -7.939 RESID 120 (V): C 180.058 180.058 179.021 1.037 RESID 120 (V): CA 58.651 58.651 65.073 -6.422 RESID 120 (V): CB 31.821 31.821 30.872 0.949 RESID 120 (V): H 8.936 8.936 8.533 0.403 RESID 121 (P): N 120.950 120.950 119.242 1.708 RESID 121 (P): C 178.888 178.888 179.222 -0.334 RESID 121 (P): CA 65.185 65.185 65.716 -0.531 RESID 121 (P): CB 31.781 31.781 31.095 0.686 RESID 122 (Q): N 116.304 116.304 120.276 -3.972 RESID 122 (Q): C 174.326 174.326 177.719 -3.393 RESID 122 (Q): CA 58.463 58.463 59.241 -0.778 RESID 122 (Q): CB 38.077 38.077 38.373 -0.296 RESID 122 (Q): H 9.809 9.809 7.713 2.096 RESID 123 (V): N 113.254 113.254 118.525 -5.271 RESID 123 (V): C 175.777 175.777 178.080 -2.303 RESID 123 (V): CA 61.689 61.689 65.518 -3.829 RESID 123 (V): CB 35.373 35.373 31.301 4.072 RESID 123 (V): H 8.219 8.219 8.473 -0.254 RESID 124 (F): N 112.242 112.242 119.032 -6.790 RESID 124 (F): C 172.759 172.759 177.322 -4.563 RESID 124 (F): CA 54.716 54.716 54.736 -0.020 RESID 124 (F): CB 39.318 39.318 38.920 0.398 RESID 125 (V): N 115.233 115.233 119.022 -3.789 RESID 125 (V): C 177.034 177.034 177.730 -0.696 RESID 125 (V): CA 61.950 61.950 64.560 -2.610 RESID 125 (V): CB 33.376 33.376 30.847 2.529 RESID 125 (V): H 7.799 7.799 8.300 -0.501 RESID 126 (A): N 130.709 130.709 120.321 10.388 RESID 126 (A): C 175.920 175.920 176.088 -0.168 RESID 126 (A): CA 54.493 54.493 53.094 1.399 RESID 126 (A): CB 17.215 17.215 18.767 -1.552 RESID 126 (A): H 9.014 9.014 7.787 1.227 RESID 127 (N): N 110.735 110.735 115.240 -4.505 RESID 127 (N): C 174.765 174.765 173.606 1.159 RESID 127 (N): CA 53.439 53.439 51.964 1.475 RESID 127 (N): CB 40.322 40.322 38.915 1.407 RESID 128 (S): N 116.473 116.473 115.874 0.599 RESID 128 (S): C 180.211 180.211 174.879 5.332 RESID 128 (S): CA 59.245 59.245 55.823 3.422 RESID 128 (S): CB 65.657 65.657 65.123 0.534 RESID 129 (F): N 123.909 123.909 121.757 2.152 RESID 129 (F): C 178.812 178.812 177.492 1.320 RESID 129 (F): CA 61.696 61.696 61.164 0.532 RESID 129 (F): CB 38.085 38.085 38.929 -0.844 RESID 130 (V): N 120.105 120.105 120.688 -0.583 RESID 130 (V): C 176.103 176.103 177.886 -1.783 RESID 130 (V): CA 67.485 67.485 65.909 1.576 RESID 130 (V): CB 30.323 30.323 31.584 -1.260 RESID 131 (V): N 120.839 120.839 113.402 7.437 RESID 131 (V): C 177.627 177.627 177.350 0.277 RESID 131 (V): CA 67.222 67.222 65.382 1.840 RESID 131 (V): CB 31.544 31.544 31.143 0.401 RESID 132 (K): N 120.348 120.348 120.074 0.274 RESID 132 (K): C 180.306 180.306 178.625 1.681 RESID 132 (K): CA 59.908 59.908 59.660 0.248 RESID 132 (K): CB 31.975 31.975 32.150 -0.175 RESID 133 (S): N 115.295 115.295 115.357 -0.062 RESID 133 (S): C 176.530 176.530 176.574 -0.044 RESID 133 (S): CA 61.239 61.239 61.694 -0.455 RESID 133 (S): CB 62.124 62.124 63.011 -0.888 RESID 134 (L): N 123.953 123.953 123.281 0.672 RESID 134 (L): C 181.408 181.408 179.016 2.392 RESID 134 (L): CA 57.670 57.670 57.474 0.196 RESID 134 (L): CB 44.198 44.198 41.884 2.314 RESID 135 (V): N 123.264 123.264 118.666 4.598 RESID 135 (V): C 177.105 177.105 177.687 -0.582 RESID 135 (V): CA 69.046 69.046 66.831 2.215 RESID 135 (V): CB 31.486 31.486 31.056 0.430 RESID 136 (A): N 121.161 121.161 120.824 0.337 RESID 136 (A): C 182.426 182.426 179.228 3.198 RESID 136 (A): CA 54.860 54.860 54.866 -0.006 RESID 136 (A): CB 18.013 18.013 18.041 -0.028 RESID 137 (Q): N 120.951 120.951 118.864 2.087 RESID 137 (Q): CA 54.869 54.869 59.434 -4.565 RESID 138 (Q): N 118.674 118.674 118.579 0.095 RESID 138 (Q): C 179.523 179.523 178.412 1.111 RESID 138 (Q): CA 59.125 59.125 59.019 0.106 RESID 138 (Q): CB 29.586 29.586 28.532 1.054 RESID 139 (E): N 119.273 119.273 120.461 -1.188 RESID 139 (E): CA 59.656 59.656 59.569 0.087 RESID 140 (K): C 177.845 177.845 178.807 -0.962 RESID 140 (K): CA 59.010 59.010 58.835 0.175 RESID 140 (K): CB 29.843 29.843 32.408 -2.565 RESID 141 (A): N 119.796 119.796 121.315 -1.519 RESID 141 (A): C 180.881 180.881 179.810 1.071 RESID 141 (A): CA 54.711 54.711 55.090 -0.379 RESID 141 (A): CB 18.167 18.167 18.264 -0.097 RESID 142 (M): N 119.724 119.724 121.195 -1.471 RESID 142 (M): C 179.578 179.578 179.305 0.273 RESID 142 (M): CA 56.442 56.442 58.246 -1.804 RESID 142 (M): CB 18.436 18.436 18.293 0.143 RESID 143 (P): N 117.173 117.173 119.988 -2.815 RESID 143 (P): C 178.821 178.821 179.508 -0.687 RESID 143 (P): CA 63.254 63.254 65.520 -2.266 RESID 143 (P): CB 17.946 17.946 18.420 -0.474 RESID 144 (Q): N 120.660 120.660 119.958 0.702 RESID 144 (Q): C 177.307 177.307 177.748 -0.441 RESID 144 (Q): CA 57.348 57.348 57.094 0.254 RESID 144 (Q): CB 40.145 40.145 40.741 -0.596 RESID 145 (W): N 120.795 120.795 117.857 2.938 RESID 145 (W): C 178.709 178.709 175.377 3.332 RESID 145 (W): CA 59.535 59.535 57.426 2.109 RESID 145 (W): CB 29.345 29.345 29.595 -0.250 RESID 145 (W): H 8.386 8.386 7.655 0.731 RESID 146 (L): N 118.336 118.336 117.277 1.059 RESID 146 (L): C 177.115 177.115 175.949 1.166 RESID 146 (L): CA 57.793 57.793 54.936 2.857 RESID 146 (L): CB 41.616 41.616 39.092 2.524 RESID 146 (L): H 9.033 9.033 7.392 1.641 RESID 147 (L): N 123.772 123.772 115.530 8.242 RESID 147 (L): C 178.787 178.787 178.016 0.771 RESID 147 (L): CA 58.052 58.052 55.481 2.571 RESID 147 (L): CB 41.047 41.047 41.478 -0.431 RESID 147 (L): H 8.480 8.480 7.960 0.520 RESID 148 (G): N 104.457 104.457 117.831 -13.374 RESID 148 (G): C 174.667 174.667 175.212 -0.545 RESID 148 (G): CA 48.102 48.102 45.308 2.794 RESID 148 (G): CB 31.985 31.985 28.525 3.460 RESID 149 (I): N 121.815 121.815 118.099 3.716 RESID 149 (I): C 177.725 177.725 175.063 2.662 RESID 149 (I): CA 65.997 65.997 62.353 3.644 RESID 150 (F): N 118.894 118.894 120.170 -1.276 RESID 150 (F): C 178.929 178.929 173.761 5.168 RESID 150 (F): CA 63.591 63.591 53.933 9.658 RESID 150 (F): CB 38.417 38.417 41.677 -3.260 RESID 151 (I): C 177.347 177.347 174.318 3.029 RESID 151 (I): CA 66.478 66.478 60.546 5.932 RESID 151 (I): CB 37.302 37.302 38.154 -0.852 RESID 152 (A): N 122.855 122.855 125.060 -2.205 RESID 152 (A): C 179.165 179.165 175.463 3.702 RESID 152 (A): CA 56.272 56.272 51.307 4.965 RESID 152 (A): CB 17.993 17.993 21.341 -3.348 RESID 153 (Y): N 116.156 116.156 118.197 -2.041 RESID 153 (Y): C 179.682 179.682 174.087 5.595 RESID 153 (Y): CA 64.391 64.391 57.548 6.843 RESID 153 (Y): CB 39.553 39.553 42.070 -2.517 RESID 153 (Y): H 8.680 8.680 8.618 0.062 RESID 154 (L): N 122.327 122.327 120.460 1.867 RESID 154 (L): C 177.336 177.336 175.669 1.667 RESID 154 (L): CA 57.905 57.905 53.571 4.334 RESID 154 (L): CB 42.009 42.009 46.431 -4.422 RESID 155 (I): N 119.079 119.079 118.654 0.425 RESID 155 (I): C 177.589 177.589 176.739 0.850 RESID 155 (I): CA 65.996 65.996 58.028 7.968 RESID 155 (I): CB 38.179 38.179 39.050 -0.871 RESID 156 (V): N 117.551 117.551 127.078 -9.527 RESID 156 (V): C 176.163 176.163 176.425 -0.262 RESID 156 (V): CA 67.664 67.664 65.148 2.516 RESID 156 (V): CB 31.694 31.694 30.393 1.301 RESID 157 (A): N 122.470 122.470 121.319 1.151 RESID 157 (A): C 179.076 179.076 176.410 2.666 RESID 157 (A): CA 54.803 54.803 51.731 3.071 RESID 158 (V): N 116.045 116.045 119.388 -3.343 RESID 158 (V): C 177.491 177.491 174.005 3.486 RESID 158 (V): CA 67.160 67.160 60.647 6.513 RESID 158 (V): CB 31.331 31.331 34.983 -3.652 RESID 159 (L): N 116.776 116.776 121.530 -4.754 RESID 159 (L): C 178.312 178.312 173.822 4.490 RESID 159 (L): CA 57.443 57.443 53.118 4.325 RESID 159 (L): CB 41.567 41.567 45.417 -3.850 RESID 160 (V): N 118.890 118.890 124.629 -5.739 RESID 160 (V): C 177.508 177.508 173.432 4.076 RESID 160 (V): CA 67.366 67.366 60.451 6.915 RESID 160 (V): CB 31.106 31.106 34.761 -3.655 RESID 161 (V): N 118.360 118.360 119.290 -0.930 RESID 161 (V): C 176.607 176.607 174.170 2.437 RESID 161 (V): CA 67.614 67.614 63.898 3.716 RESID 161 (V): CB 31.646 31.646 32.170 -0.524 RESID 162 (I): C 176.885 176.885 175.790 1.095 RESID 162 (I): CA 63.409 63.409 61.330 2.079 RESID 162 (I): CB 39.685 39.685 37.097 2.588 RESID 163 (P): C 177.398 177.398 178.591 -1.193 RESID 163 (P): CA 64.732 64.732 65.333 -0.601 RESID 163 (P): CB 32.493 32.493 32.197 0.296 RESID 164 (Q): N 114.777 114.777 116.545 -1.768 RESID 164 (Q): C 177.218 177.218 177.138 0.080 RESID 164 (Q): CA 57.995 57.995 57.074 0.921 RESID 164 (Q): CB 28.038 28.038 27.549 0.489 RESID 165 (G): N 107.175 107.175 105.926 1.249 RESID 165 (G): C 173.642 173.642 174.054 -0.412 RESID 165 (G): CA 44.706 44.706 45.285 -0.579 RESID 166 (M): N 119.510 119.510 118.632 0.878 RESID 166 (M): C 174.100 174.100 175.919 -1.819 RESID 166 (M): CA 54.578 54.578 54.072 0.506 RESID 166 (M): CB 34.471 34.471 34.214 0.258 RESID 167 (D): N 121.066 121.066 120.430 0.636 RESID 167 (D): CA 54.435 54.435 56.746 -2.311 RESID 167 (D): CB 40.492 40.492 41.169 -0.676 RESID 168 (T): CA 61.175 61.175 62.448 -1.273 RESID 168 (T): CB 68.956 68.956 68.208 0.748 RESID 169 (S): C 174.428 174.428 174.389 0.039 RESID 169 (S): CA 61.190 61.190 59.137 2.053 RESID 169 (S): CB 63.421 63.421 64.418 -0.998 RESID 170 (N): CA 52.129 52.129 52.319 -0.190 RESID 171 (M): C 177.729 177.729 177.934 -0.205 RESID 171 (M): CB 32.811 32.811 32.277 0.534 RESID 173 (V): CA 65.661 65.661 65.480 0.181 RESID 173 (V): CB 32.158 32.158 31.766 0.392 RESID 174 (F): N 121.584 121.584 121.770 -0.186 RESID 174 (F): C 176.238 176.238 177.242 -1.004 RESID 174 (F): CA 61.804 61.804 61.645 0.160 RESID 175 (V): N 116.918 116.918 118.688 -1.770 RESID 175 (V): C 177.616 177.616 177.990 -0.374 RESID 175 (V): CA 66.956 66.956 66.819 0.137 RESID 175 (V): CB 31.906 31.906 31.342 0.564 RESID 176 (Q): N 116.676 116.676 116.765 -0.089 RESID 176 (Q): C 178.340 178.340 178.538 -0.198 RESID 176 (Q): CA 58.807 58.807 58.196 0.611 RESID 176 (Q): CB 28.236 28.236 27.609 0.627 RESID 177 (Q): N 119.180 119.180 120.533 -1.353 RESID 177 (Q): C 179.958 179.958 178.016 1.942 RESID 177 (Q): CA 59.286 59.286 58.751 0.535 RESID 177 (Q): CB 28.165 28.165 28.397 -0.232 RESID 178 (Y): N 126.471 126.471 121.332 5.139 RESID 178 (Y): C 177.933 177.933 177.595 0.338 RESID 178 (Y): CA 61.885 61.885 61.254 0.631 RESID 178 (Y): CB 38.203 38.203 37.997 0.206 RESID 179 (A): N 121.844 121.844 120.983 0.861 RESID 179 (A): C 179.685 179.685 179.005 0.680 RESID 179 (A): CA 55.382 55.382 54.673 0.709 RESID 179 (A): CB 18.371 18.371 18.252 0.119 RESID 180 (D): N 118.657 118.657 118.758 -0.101 RESID 180 (D): C 179.654 179.654 178.296 1.358 RESID 180 (D): CA 57.389 57.389 57.571 -0.182 RESID 180 (D): CB 39.949 39.949 40.603 -0.654 RESID 181 (T): N 120.217 120.217 115.833 4.384 RESID 181 (T): C 176.448 176.448 176.867 -0.419 RESID 181 (T): CA 67.123 67.123 66.428 0.695 RESID 181 (T): CB 68.724 68.724 68.289 0.435 RESID 182 (V): N 121.541 121.541 121.897 -0.356 RESID 182 (V): C 177.396 177.396 177.498 -0.102 RESID 182 (V): CA 67.577 67.577 66.617 0.960 RESID 182 (V): CB 30.626 30.626 31.077 -0.451 RESID 183 (K): N 120.981 120.981 120.197 0.784 RESID 183 (K): CA 54.826 54.826 59.760 -4.934 RESID 184 (Y): N 120.095 120.095 120.822 -0.727 RESID 184 (Y): C 177.788 177.788 177.798 -0.010 RESID 184 (Y): CA 60.518 60.518 60.393 0.125 RESID 185 (L): N 118.050 118.050 116.585 1.465 RESID 185 (L): C 179.374 179.374 178.493 0.881 RESID 185 (L): CA 56.589 56.589 56.141 0.449 RESID 185 (L): CB 42.204 42.204 41.524 0.680 RESID 186 (S): N 114.893 114.893 113.396 1.497 RESID 186 (S): C 175.685 175.685 175.628 0.057 RESID 186 (S): CA 61.778 61.778 60.652 1.126 RESID 186 (S): CB 62.664 62.664 63.718 -1.054 RESID 187 (E): N 119.305 119.305 118.951 0.354 RESID 187 (E): CA 56.096 56.096 55.989 0.107 RESID 187 (E): CB 30.228 30.228 29.945 0.283 N HA C CA CB H RESID 3 (Y): 3.603 ----- 3.176 0.019 1.741 ----- RESID 4 (E): -4.484 ----- 0.057 0.424 1.650 ----- RESID 5 (D): 4.557 ----- -1.951 -0.051 -8.366 ----- RESID 6 (G): 4.471 ----- -0.799 -0.467 ----- ----- RESID 7 (K): 2.150 ----- -2.098 0.133 -1.389 ----- RESID 8 (Q): -0.316 ----- -1.571 3.257 -3.360 ----- RESID 9 (Y): 0.701 ----- -1.309 -0.862 1.300 ----- RESID 10 (T): -5.371 ----- 0.111 -0.712 0.516 ----- RESID 11 (T): -0.270 ----- 0.608 0.885 0.238 ----- RESID 12 (L): 1.825 ----- 0.093 0.434 -1.002 ----- RESID 13 (E): 2.304 ----- 0.492 1.813 0.533 ----- RESID 14 (A): 4.415 ----- 4.497 4.672 1.050 ----- RESID 15 (W): ----- ----- 3.816 2.227 -0.792 ----- RESID 16 (L): -5.114 ----- 1.166 3.829 -1.540 0.738 RESID 17 (L): -10.361 ----- 1.472 1.554 -0.823 ----- RESID 18 (M): 0.700 ----- 4.685 5.300 ----- ----- RESID 19 (A): -2.084 ----- 1.918 3.934 -0.684 1.905 RESID 20 (F): ----- ----- 0.566 5.322 -1.266 ----- RESID 21 (T): -5.708 ----- -0.804 0.538 -0.325 ----- RESID 22 (A): 4.496 ----- 4.083 4.342 -3.899 ----- RESID 23 (L): -9.838 ----- 3.554 5.218 -3.298 -0.514 RESID 24 (A): -9.207 ----- 5.343 4.934 -4.474 ----- RESID 25 (L): -7.700 ----- 3.090 4.503 0.084 0.220 RESID 26 (E): -2.416 ----- 5.652 5.583 -5.504 ----- RESID 27 (L): -1.660 ----- 4.141 4.284 -0.402 1.174 RESID 28 (T): -2.829 ----- 2.870 4.721 2.068 ----- RESID 29 (A): -1.346 ----- 2.220 3.871 -2.767 0.498 RESID 30 (L): -6.223 ----- 2.677 2.695 1.228 -0.239 RESID 31 (W): ----- ----- 1.860 0.050 -1.325 ----- RESID 32 (F): -6.609 ----- 0.721 1.835 0.094 0.761 RESID 33 (Q): ----- ----- 0.300 -2.075 1.745 ----- RESID 34 (H): -2.545 ----- -1.493 -0.608 2.565 1.479 RESID 35 (V): -1.576 ----- -0.169 -0.513 -0.749 ----- RESID 36 (M): -6.446 ----- -1.994 -1.243 -1.046 -0.142 RESID 37 (L): -7.447 ----- -0.528 -0.720 -1.813 -1.553 RESID 38 (L): 0.689 ----- -0.608 1.161 1.244 ----- RESID 39 (K): 4.954 ----- -0.493 -0.634 -0.064 2.357 RESID 40 (P): -3.127 ----- -0.086 -2.448 0.161 ----- RESID 41 (H): 6.689 ----- ----- ----- ----- ----- RESID 42 (V): -0.441 ----- 1.691 2.436 1.106 ----- RESID 43 (L): -1.069 ----- 0.975 -0.152 -0.762 ----- RESID 44 (C): -5.496 ----- 1.134 -1.803 2.096 0.346 RESID 45 (I): -1.354 ----- 1.667 -2.120 -4.778 ----- RESID 46 (Y): 0.515 ----- 0.697 -2.042 -3.268 0.498 RESID 47 (E): 4.044 ----- 1.557 -1.187 -1.720 1.611 RESID 48 (R): 1.355 ----- 4.907 2.327 -0.230 1.664 RESID 49 (V): 1.951 ----- 3.484 4.764 -1.039 ----- RESID 50 (A): -3.223 ----- 4.545 7.700 -4.268 ----- RESID 51 (L): ----- ----- 0.993 1.494 -1.021 ----- RESID 52 (F): 6.685 ----- 3.329 2.795 1.326 -0.090 RESID 53 (G): 3.265 ----- 0.237 2.588 ----- 1.006 RESID 54 (V): 4.769 ----- 1.813 4.272 -1.189 0.289 RESID 55 (L): -3.089 ----- 2.394 4.646 -0.745 0.515 RESID 56 (G): -3.436 ----- 0.859 2.996 ----- ----- RESID 57 (A): -7.621 ----- 2.508 4.309 -1.720 ----- RESID 58 (A): -11.068 ----- 2.858 3.105 -2.734 -0.192 RESID 59 (L): -9.017 ----- 2.396 5.763 -3.652 ----- RESID 60 (I): -8.638 ----- 4.520 4.036 -2.169 ----- RESID 61 (G): -1.489 ----- 0.012 3.138 -0.080 0.675 RESID 62 (A): -5.833 ----- -2.086 -0.993 0.001 -0.281 RESID 63 (I): -1.216 ----- ----- 5.386 -0.259 ----- RESID 64 (A): 1.958 ----- ----- -0.707 2.156 ----- RESID 65 (P): -5.305 ----- ----- 2.549 ----- ----- RESID 66 (K): -4.790 ----- 0.473 -0.973 ----- ----- RESID 67 (T): 4.113 ----- -0.639 -4.689 1.587 ----- RESID 68 (P): -4.485 ----- -2.367 -2.677 1.193 ----- RESID 69 (L): 0.683 ----- 1.060 0.183 ----- 0.346 RESID 70 (R): -8.108 ----- -0.659 -0.579 -0.582 0.275 RESID 71 (Y): 0.983 ----- ----- -3.999 ----- 0.455 RESID 72 (V): -0.644 ----- -0.483 0.535 0.589 ----- RESID 73 (A): -3.740 ----- 0.302 -1.559 0.496 0.881 RESID 74 (M): -6.176 ----- -0.784 2.549 1.723 0.012 RESID 75 (V): -1.882 ----- -0.874 2.059 0.536 -1.054 RESID 76 (I): -0.805 ----- 1.331 1.627 -0.318 ----- RESID 77 (W): 3.122 ----- -1.143 -1.541 1.844 1.093 RESID 78 (L): -1.072 ----- 0.530 -0.372 1.826 0.885 RESID 79 (Y): -1.630 ----- -1.192 1.578 -0.390 ----- RESID 80 (S): 1.234 ----- -0.853 2.027 0.881 ----- RESID 81 (A): -1.358 ----- -1.641 0.600 -0.736 ----- RESID 82 (F): 2.900 ----- -0.082 3.115 0.073 ----- RESID 83 (R): 0.083 ----- 2.071 3.856 ----- ----- RESID 84 (G): -5.295 ----- 1.943 0.401 1.027 ----- RESID 85 (V): 3.821 ----- -1.141 1.513 0.110 ----- RESID 86 (Q): -2.700 ----- 1.666 0.340 0.181 ----- RESID 87 (L): 1.417 ----- -0.027 0.761 -0.258 1.382 RESID 88 (T): -0.656 ----- 4.070 1.409 -0.009 0.788 RESID 89 (Y): 5.779 ----- -0.445 1.991 0.774 1.769 RESID 90 (E): 1.450 ----- 2.746 1.540 -0.423 0.549 RESID 91 (H): ----- ----- 0.699 -1.636 4.712 ----- RESID 92 (T): 2.003 ----- 0.192 2.141 0.273 1.166 RESID 93 (M): -2.539 ----- -0.847 4.341 1.289 ----- RESID 94 (L): -1.699 ----- 1.041 0.378 0.194 0.409 RESID 95 (Q): 0.295 ----- 1.234 0.020 ----- ----- RESID 96 (L): -0.552 ----- -0.412 0.507 -0.329 ----- RESID 97 (Y): -1.789 ----- ----- -3.372 ----- 0.902 RESID 98 (P): -3.114 ----- -1.293 -1.613 1.965 ----- RESID 99 (S): -5.613 ----- 1.664 -0.898 1.343 ----- RESID 100 (P): -0.310 ----- -1.573 -0.055 -0.429 ----- RESID 101 (F): -3.516 ----- -1.193 -1.727 -0.148 ----- RESID 102 (A): -1.303 ----- -1.125 1.506 0.098 -0.314 RESID 103 (T): -2.018 ----- 0.475 -4.724 -0.802 1.312 RESID 104 (C): 4.373 ----- -0.592 7.689 12.646 1.473 RESID 105 (D): -1.493 ----- 1.043 0.138 0.855 -0.891 RESID 106 (S): 2.242 ----- 0.129 -0.391 -0.654 ----- RESID 107 (D): -1.583 ----- 0.446 0.441 2.173 ----- RESID 108 (V): -8.197 ----- -2.354 -4.855 0.275 ----- RESID 109 (R): -8.372 ----- -1.647 -0.373 -0.191 ----- RESID 110 (F): -1.958 ----- 1.415 -2.376 0.363 ----- RESID 111 (P): 0.397 ----- 1.573 -1.138 -0.301 ----- RESID 112 (E): 1.875 ----- -1.677 0.182 0.369 ----- RESID 113 (W): -8.464 ----- 3.409 -5.527 1.415 2.452 RESID 114 (L): 0.545 ----- -0.711 -0.025 -0.178 ----- RESID 115 (P): 1.857 ----- 0.230 -2.221 -1.246 ----- RESID 116 (L): 1.373 ----- 1.789 4.252 ----- ----- RESID 117 (D): -5.270 ----- 1.495 0.095 -1.002 ----- RESID 118 (K): -9.461 ----- 1.469 -0.803 -0.139 -1.103 RESID 119 (W): -0.478 ----- 0.189 1.536 ----- ----- RESID 120 (V): -7.939 ----- 1.037 -6.422 0.949 0.403 RESID 121 (P): 1.708 ----- -0.334 -0.531 0.686 ----- RESID 122 (Q): -3.972 ----- -3.393 -0.778 -0.296 2.096 RESID 123 (V): -5.271 ----- -2.303 -3.829 4.072 -0.254 RESID 124 (F): -6.790 ----- -4.563 -0.020 0.398 ----- RESID 125 (V): -3.789 ----- -0.696 -2.610 2.529 -0.501 RESID 126 (A): 10.388 ----- -0.168 1.399 -1.552 1.227 RESID 127 (N): -4.505 ----- 1.159 1.475 1.407 ----- RESID 128 (S): 0.599 ----- 5.332 3.422 0.534 ----- RESID 129 (F): 2.152 ----- 1.320 0.532 -0.844 ----- RESID 130 (V): -0.583 ----- -1.783 1.576 -1.260 ----- RESID 131 (V): 7.437 ----- 0.277 1.840 0.401 ----- RESID 132 (K): 0.274 ----- 1.681 0.248 -0.175 ----- RESID 133 (S): -0.062 ----- -0.044 -0.455 -0.888 ----- RESID 134 (L): 0.672 ----- 2.392 0.196 2.314 ----- RESID 135 (V): 4.598 ----- -0.582 2.215 0.430 ----- RESID 136 (A): 0.337 ----- 3.198 -0.006 -0.028 ----- RESID 137 (Q): 2.087 ----- ----- -4.565 ----- ----- RESID 138 (Q): 0.095 ----- 1.111 0.106 1.054 ----- RESID 139 (E): -1.188 ----- ----- 0.087 ----- ----- RESID 140 (K): ----- ----- -0.962 0.175 -2.565 ----- RESID 141 (A): -1.519 ----- 1.071 -0.379 -0.097 ----- RESID 142 (M): -1.471 ----- 0.273 -1.804 0.143 ----- RESID 143 (P): -2.815 ----- -0.687 -2.266 -0.474 ----- RESID 144 (Q): 0.702 ----- -0.441 0.254 -0.596 ----- RESID 145 (W): 2.938 ----- 3.332 2.109 -0.250 0.731 RESID 146 (L): 1.059 ----- 1.166 2.857 2.524 1.641 RESID 147 (L): 8.242 ----- 0.771 2.571 -0.431 0.520 RESID 148 (G): -13.374 ----- -0.545 2.794 3.460 ----- RESID 149 (I): 3.716 ----- 2.662 3.644 ----- ----- RESID 150 (F): -1.276 ----- 5.168 9.658 -3.260 ----- RESID 151 (I): ----- ----- 3.029 5.932 -0.852 ----- RESID 152 (A): -2.205 ----- 3.702 4.965 -3.348 ----- RESID 153 (Y): -2.041 ----- 5.595 6.843 -2.517 0.062 RESID 154 (L): 1.867 ----- 1.667 4.334 -4.422 ----- RESID 155 (I): 0.425 ----- 0.850 7.968 -0.871 ----- RESID 156 (V): -9.527 ----- -0.262 2.516 1.301 ----- RESID 157 (A): 1.151 ----- 2.666 3.071 ----- ----- RESID 158 (V): -3.343 ----- 3.486 6.513 -3.652 ----- RESID 159 (L): -4.754 ----- 4.490 4.325 -3.850 ----- RESID 160 (V): -5.739 ----- 4.076 6.915 -3.655 ----- RESID 161 (V): -0.930 ----- 2.437 3.716 -0.524 ----- RESID 162 (I): ----- ----- 1.095 2.079 2.588 ----- RESID 163 (P): ----- ----- -1.193 -0.601 0.296 ----- RESID 164 (Q): -1.768 ----- 0.080 0.921 0.489 ----- RESID 165 (G): 1.249 ----- -0.412 -0.579 ----- ----- RESID 166 (M): 0.878 ----- -1.819 0.506 0.258 ----- RESID 167 (D): 0.636 ----- ----- -2.311 -0.676 ----- RESID 168 (T): ----- ----- ----- -1.273 0.748 ----- RESID 169 (S): ----- ----- 0.039 2.053 -0.998 ----- RESID 170 (N): ----- ----- ----- -0.190 ----- ----- RESID 171 (M): ----- ----- -0.205 ----- 0.534 ----- RESID 173 (V): ----- ----- ----- 0.181 0.392 ----- RESID 174 (F): -0.186 ----- -1.004 0.160 ----- ----- RESID 175 (V): -1.770 ----- -0.374 0.137 0.564 ----- RESID 176 (Q): -0.089 ----- -0.198 0.611 0.627 ----- RESID 177 (Q): -1.353 ----- 1.942 0.535 -0.232 ----- RESID 178 (Y): 5.139 ----- 0.338 0.631 0.206 ----- RESID 179 (A): 0.861 ----- 0.680 0.709 0.119 ----- RESID 180 (D): -0.101 ----- 1.358 -0.182 -0.654 ----- RESID 181 (T): 4.384 ----- -0.419 0.695 0.435 ----- RESID 182 (V): -0.356 ----- -0.102 0.960 -0.451 ----- RESID 183 (K): 0.784 ----- ----- -4.934 ----- ----- RESID 184 (Y): -0.727 ----- -0.010 0.125 ----- ----- RESID 185 (L): 1.465 ----- 0.881 0.449 0.680 ----- RESID 186 (S): 1.497 ----- 0.057 1.126 -1.054 ----- RESID 187 (E): 0.354 ----- ----- 0.107 0.283 ----- DATA CS_STAT_INFO N RMS: 4.109 ppm Count: 260 Average Difference: 0.871 +/- 4.024 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.896 ppm Count: 265 Average Difference: -0.562 +/- 1.814 ppm DATA CS_STAT_INFO CA RMS: 2.571 ppm Count: 291 Average Difference: -0.755 +/- 2.462 ppm DATA CS_STAT_INFO CB RMS: 1.955 ppm Count: 244 Average Difference: -0.074 +/- 1.958 ppm DATA CS_STAT_INFO HN RMS: 1.056 ppm Count: 53 Average Difference: -0.593 +/- 0.882 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.533 121.533 120.615 0.918 RESID 2 (Q): C 179.954 179.954 175.535 4.419 RESID 2 (Q): CA 59.812 59.812 55.278 4.534 RESID 2 (Q): CB 30.353 30.353 28.968 1.385 RESID 3 (Y): N 121.931 121.931 122.130 -0.199 RESID 3 (Y): C 177.449 177.449 173.967 3.482 RESID 3 (Y): CA 58.391 58.391 58.508 -0.117 RESID 3 (Y): CB 40.712 40.712 37.755 2.957 RESID 4 (E): N 116.645 116.645 121.183 -4.538 RESID 4 (E): C 174.487 174.487 174.631 -0.144 RESID 4 (E): CA 55.358 55.358 53.869 1.489 RESID 4 (E): CB 33.976 33.976 32.644 1.332 RESID 5 (D): N 125.902 125.902 120.719 5.183 RESID 5 (D): C 175.591 175.591 177.183 -1.592 RESID 5 (D): CA 55.165 55.165 54.453 0.712 RESID 5 (D): CB 32.429 32.429 40.526 -8.097 RESID 6 (G): N 116.973 116.973 111.799 5.174 RESID 6 (G): C 173.425 173.425 174.088 -0.663 RESID 6 (G): CA 45.008 45.008 45.272 -0.264 RESID 7 (K): N 122.354 122.354 119.209 3.145 RESID 7 (K): C 175.588 175.588 174.413 1.175 RESID 7 (K): CA 57.110 57.110 55.443 1.667 RESID 7 (K): CB 32.253 32.253 32.528 -0.275 RESID 8 (Q): N 115.549 115.549 112.802 2.747 RESID 8 (Q): C 174.189 174.189 174.239 -0.050 RESID 8 (Q): CA 59.511 59.511 55.734 3.777 RESID 8 (Q): CB 27.197 27.197 29.800 -2.603 RESID 9 (Y): N 111.793 111.793 116.002 -4.209 RESID 9 (Y): C 172.240 172.240 172.881 -0.641 RESID 9 (Y): CA 55.156 55.156 56.962 -1.806 RESID 9 (Y): CB 41.288 41.288 40.595 0.693 RESID 10 (T): N 111.789 111.789 115.129 -3.340 RESID 10 (T): C 174.550 174.550 173.969 0.581 RESID 10 (T): CA 60.350 60.350 59.748 0.602 RESID 10 (T): CB 71.600 71.600 69.995 1.605 RESID 11 (T): N 121.004 121.004 120.797 0.207 RESID 11 (T): C 175.409 175.409 174.034 1.375 RESID 11 (T): CA 62.856 62.856 63.542 -0.687 RESID 11 (T): CB 69.720 69.720 69.590 0.130 RESID 12 (L): N 129.283 129.283 124.643 4.640 RESID 12 (L): C 177.517 177.517 177.656 -0.139 RESID 12 (L): CA 55.898 55.898 55.189 0.709 RESID 12 (L): CB 41.632 41.632 43.453 -1.821 RESID 13 (E): N 123.334 123.334 121.152 2.182 RESID 13 (E): C 176.812 176.812 175.380 1.432 RESID 13 (E): CA 58.583 58.583 56.765 1.818 RESID 13 (E): CB 29.911 29.911 30.100 -0.189 RESID 14 (A): N 123.181 123.181 121.784 1.397 RESID 14 (A): C 179.173 179.173 175.308 3.865 RESID 14 (A): CA 55.061 55.061 49.749 5.312 RESID 14 (A): CB 32.877 32.877 32.752 0.125 RESID 15 (W): C 179.425 179.425 175.836 3.589 RESID 15 (W): CA 58.960 58.960 56.805 2.155 RESID 15 (W): CB 29.529 29.529 30.569 -1.040 RESID 16 (L): N 118.671 118.671 120.447 -1.776 RESID 16 (L): C 178.461 178.461 175.966 2.495 RESID 16 (L): CA 58.246 58.246 53.836 4.410 RESID 16 (L): CB 41.369 41.369 43.950 -2.581 RESID 16 (L): H 9.180 9.180 8.101 1.079 RESID 17 (L): N 118.515 118.515 128.434 -9.919 RESID 17 (L): C 178.787 178.787 177.099 1.688 RESID 17 (L): CA 57.832 57.832 55.847 1.985 RESID 17 (L): CB 41.395 41.395 42.218 -0.822 RESID 18 (M): N 120.633 120.633 117.511 3.122 RESID 18 (M): C 180.469 180.469 175.312 5.157 RESID 18 (M): CA 60.277 60.277 54.917 5.360 RESID 19 (A): N 123.958 123.958 123.510 0.448 RESID 19 (A): C 178.210 178.210 175.282 2.928 RESID 19 (A): CA 55.468 55.468 49.798 5.670 RESID 19 (A): CB 17.865 17.865 19.136 -1.271 RESID 19 (A): H 9.398 9.398 7.843 1.555 RESID 20 (F): C 176.674 176.674 175.131 1.543 RESID 20 (F): CA 62.546 62.546 58.040 4.506 RESID 20 (F): CB 38.697 38.697 39.637 -0.940 RESID 21 (T): N 109.220 109.220 115.015 -5.795 RESID 21 (T): C 174.203 174.203 173.891 0.312 RESID 21 (T): CA 66.052 66.052 63.865 2.187 RESID 21 (T): CB 68.956 68.956 69.611 -0.654 RESID 22 (A): N 123.662 123.662 120.894 2.768 RESID 22 (A): C 179.488 179.488 175.257 4.231 RESID 22 (A): CA 54.847 54.847 50.236 4.611 RESID 22 (A): CB 17.801 17.801 19.345 -1.544 RESID 23 (L): N 118.917 118.917 128.725 -9.808 RESID 23 (L): C 178.028 178.028 175.369 2.659 RESID 23 (L): CA 57.713 57.713 53.108 4.605 RESID 23 (L): CB 41.506 41.506 42.721 -1.215 RESID 23 (L): H 8.581 8.581 9.245 -0.664 RESID 24 (A): N 119.931 119.931 130.901 -10.970 RESID 24 (A): C 180.617 180.617 176.476 4.141 RESID 24 (A): CA 55.350 55.350 50.901 4.449 RESID 24 (A): CB 17.583 17.583 19.589 -2.006 RESID 25 (L): N 119.691 119.691 128.398 -8.707 RESID 25 (L): C 178.752 178.752 176.043 2.709 RESID 25 (L): CA 58.078 58.078 54.768 3.310 RESID 25 (L): CB 43.597 43.597 43.607 -0.010 RESID 25 (L): H 9.179 9.179 9.232 -0.053 RESID 26 (E): N 119.651 119.651 120.662 -1.011 RESID 26 (E): C 179.334 179.334 173.715 5.619 RESID 26 (E): CA 59.584 59.584 55.703 3.881 RESID 26 (E): CB 27.202 27.202 31.662 -4.460 RESID 27 (L): N 119.661 119.661 122.512 -2.851 RESID 27 (L): C 177.377 177.377 173.790 3.587 RESID 27 (L): CA 57.887 57.887 53.522 4.365 RESID 27 (L): CB 41.591 41.591 43.768 -2.177 RESID 27 (L): H 9.410 9.410 8.419 0.991 RESID 28 (T): N 118.484 118.484 114.882 3.602 RESID 28 (T): C 175.898 175.898 173.211 2.687 RESID 28 (T): CA 67.459 67.459 61.115 6.344 RESID 28 (T): CB 67.948 67.948 69.412 -1.464 RESID 29 (A): N 122.643 122.643 115.373 7.270 RESID 29 (A): C 179.717 179.717 175.377 4.340 RESID 29 (A): CA 55.919 55.919 51.854 4.065 RESID 29 (A): CB 16.837 16.837 19.329 -2.492 RESID 29 (A): H 8.302 8.302 7.677 0.625 RESID 30 (L): N 117.408 117.408 118.028 -0.620 RESID 30 (L): C 178.143 178.143 174.985 3.158 RESID 30 (L): CA 57.384 57.384 55.353 2.031 RESID 30 (L): CB 41.679 41.679 39.084 2.595 RESID 30 (L): H 8.412 8.412 9.193 -0.781 RESID 31 (W): C 179.053 179.053 176.332 2.721 RESID 31 (W): CA 59.005 59.005 56.301 2.704 RESID 31 (W): CB 28.142 28.142 30.653 -2.511 RESID 32 (F): N 119.195 119.195 123.761 -4.566 RESID 32 (F): C 177.770 177.770 176.313 1.457 RESID 32 (F): CA 61.557 61.557 61.090 0.466 RESID 32 (F): CB 38.384 38.384 39.018 -0.634 RESID 32 (F): H 9.374 9.374 8.873 0.501 RESID 33 (Q): C 177.477 177.477 177.202 0.275 RESID 33 (Q): CA 56.613 56.613 57.931 -1.318 RESID 33 (Q): CB 29.433 29.433 27.965 1.468 RESID 34 (H): N 115.948 115.948 115.588 0.360 RESID 34 (H): C 175.548 175.548 177.220 -1.672 RESID 34 (H): CA 58.733 58.733 57.050 1.683 RESID 34 (H): CB 32.084 32.084 27.786 4.298 RESID 34 (H): H 9.621 9.621 8.208 1.413 RESID 35 (V): N 116.902 116.902 119.321 -2.419 RESID 35 (V): C 177.853 177.853 177.946 -0.093 RESID 35 (V): CA 64.075 64.075 64.194 -0.119 RESID 35 (V): CB 30.626 30.626 31.374 -0.748 RESID 36 (M): N 114.145 114.145 121.726 -7.581 RESID 36 (M): C 175.905 175.905 177.722 -1.817 RESID 36 (M): CA 60.013 60.013 60.253 -0.240 RESID 36 (M): CB 38.594 38.594 38.869 -0.275 RESID 36 (M): H 7.605 7.605 7.757 -0.152 RESID 37 (L): N 111.740 111.740 118.165 -6.425 RESID 37 (L): C 177.937 177.937 178.330 -0.393 RESID 37 (L): CA 58.356 58.356 57.312 1.044 RESID 37 (L): CB 28.114 28.114 28.648 -0.534 RESID 37 (L): H 7.121 7.121 7.841 -0.720 RESID 38 (L): N 119.304 119.304 118.308 0.996 RESID 38 (L): C 176.457 176.457 177.975 -1.518 RESID 38 (L): CA 59.519 59.519 58.491 1.028 RESID 38 (L): CB 30.795 30.795 30.039 0.756 RESID 39 (K): N 121.418 121.418 118.624 2.794 RESID 39 (K): C 176.790 176.790 177.407 -0.617 RESID 39 (K): CA 57.471 57.471 58.381 -0.910 RESID 39 (K): CB 32.650 32.650 32.202 0.448 RESID 39 (K): H 9.359 9.359 7.845 1.514 RESID 40 (P): N 114.948 114.948 119.958 -5.010 RESID 40 (P): C 176.162 176.162 177.053 -0.891 RESID 40 (P): CA 60.451 60.451 63.933 -3.482 RESID 40 (P): CB 42.058 42.058 42.029 0.028 RESID 41 (H): N 120.229 120.229 112.234 7.995 RESID 42 (V): N 118.166 118.166 119.014 -0.848 RESID 42 (V): C 179.261 179.261 177.793 1.468 RESID 42 (V): CA 67.223 67.223 65.812 1.411 RESID 42 (V): CB 30.941 30.941 30.670 0.271 RESID 43 (L): N 115.946 115.946 121.695 -5.749 RESID 43 (L): C 178.293 178.293 178.826 -0.533 RESID 43 (L): CA 57.129 57.129 58.542 -1.413 RESID 43 (L): CB 41.030 41.030 41.497 -0.467 RESID 44 (C): N 115.006 115.006 120.663 -5.657 RESID 44 (C): C 177.484 177.484 176.833 0.651 RESID 44 (C): CA 59.760 59.760 61.750 -1.990 RESID 44 (C): CB 30.651 30.651 27.655 2.996 RESID 44 (C): H 7.683 7.683 7.891 -0.208 RESID 45 (I): N 119.384 119.384 121.549 -2.165 RESID 45 (I): C 179.575 179.575 178.599 0.976 RESID 45 (I): CA 62.068 62.068 64.593 -2.525 RESID 45 (I): CB 33.583 33.583 38.572 -4.989 RESID 46 (Y): N 120.126 120.126 117.392 2.734 RESID 46 (Y): C 178.397 178.397 176.988 1.409 RESID 46 (Y): CA 59.129 59.129 62.451 -3.322 RESID 46 (Y): CB 35.347 35.347 38.563 -3.216 RESID 46 (Y): H 8.958 8.958 8.811 0.147 RESID 47 (E): N 121.779 121.779 119.599 2.180 RESID 47 (E): C 179.907 179.907 179.187 0.720 RESID 47 (E): CA 57.985 57.985 59.780 -1.795 RESID 47 (E): CB 27.290 27.290 29.313 -2.023 RESID 47 (E): H 9.681 9.681 7.608 2.073 RESID 48 (R): N 119.188 119.188 118.336 0.852 RESID 48 (R): C 181.638 181.638 177.906 3.732 RESID 48 (R): CA 60.299 60.299 58.851 1.448 RESID 48 (R): CB 30.167 30.167 30.502 -0.335 RESID 48 (R): H 9.213 9.213 7.984 1.229 RESID 49 (V): N 121.326 121.326 116.317 5.009 RESID 49 (V): C 177.326 177.326 176.187 1.139 RESID 49 (V): CA 66.624 66.624 61.881 4.743 RESID 49 (V): CB 31.280 31.280 32.000 -0.720 RESID 50 (A): N 122.955 122.955 125.001 -2.046 RESID 50 (A): C 179.594 179.594 176.351 3.243 RESID 50 (A): CA 55.902 55.902 49.949 5.954 RESID 50 (A): CB 16.623 16.623 18.695 -2.072 RESID 51 (L): C 177.990 177.990 175.893 2.097 RESID 51 (L): CA 57.285 57.285 53.664 3.621 RESID 51 (L): CB 41.369 41.369 43.080 -1.710 RESID 52 (F): N 122.707 122.707 119.479 3.228 RESID 52 (F): C 179.142 179.142 175.376 3.766 RESID 52 (F): CA 62.518 62.518 59.135 3.383 RESID 52 (F): CB 38.538 38.538 38.310 0.228 RESID 52 (F): H 8.863 8.863 8.534 0.329 RESID 53 (G): N 110.801 110.801 109.848 0.953 RESID 53 (G): C 175.378 175.378 173.050 2.328 RESID 53 (G): CA 48.024 48.024 44.600 3.424 RESID 53 (G): H 9.027 9.027 8.424 0.603 RESID 54 (V): N 121.926 121.926 121.329 0.597 RESID 54 (V): C 177.035 177.035 177.041 -0.006 RESID 54 (V): CA 67.448 67.448 62.343 5.105 RESID 54 (V): CB 31.246 31.246 32.207 -0.961 RESID 54 (V): H 7.948 7.948 8.345 -0.397 RESID 55 (L): N 119.894 119.894 126.328 -6.434 RESID 55 (L): C 178.175 178.175 176.398 1.777 RESID 55 (L): CA 58.490 58.490 55.041 3.449 RESID 55 (L): CB 42.145 42.145 42.538 -0.393 RESID 55 (L): H 8.646 8.646 8.364 0.282 RESID 56 (G): N 106.262 106.262 107.483 -1.221 RESID 56 (G): C 174.618 174.618 174.318 0.300 RESID 56 (G): CA 47.533 47.533 44.581 2.953 RESID 57 (A): N 123.002 123.002 128.138 -5.136 RESID 57 (A): C 178.688 178.688 176.445 2.243 RESID 57 (A): CA 55.548 55.548 51.756 3.792 RESID 57 (A): CB 18.065 18.065 19.523 -1.458 RESID 58 (A): N 118.866 118.866 129.643 -10.777 RESID 58 (A): C 179.348 179.348 176.600 2.748 RESID 58 (A): CA 54.763 54.763 52.487 2.276 RESID 58 (A): CB 17.898 17.898 20.152 -2.254 RESID 58 (A): H 8.674 8.674 8.387 0.287 RESID 59 (L): N 115.384 115.384 125.321 -9.937 RESID 59 (L): C 177.654 177.654 175.591 2.063 RESID 59 (L): CA 57.387 57.387 51.822 5.565 RESID 59 (L): CB 41.209 41.209 43.572 -2.362 RESID 60 (I): N 116.140 116.140 126.871 -10.731 RESID 60 (I): C 180.024 180.024 175.620 4.404 RESID 60 (I): CA 64.263 64.263 59.503 4.760 RESID 60 (I): CB 37.240 37.240 38.681 -1.441 RESID 61 (G): N 110.127 110.127 110.452 -0.325 RESID 61 (G): C 173.716 173.716 173.969 -0.253 RESID 61 (G): CA 45.617 45.617 42.371 3.246 RESID 61 (G): CB 34.334 34.334 35.126 -0.792 RESID 61 (G): H 9.046 9.046 7.996 1.050 RESID 62 (A): N 118.949 118.949 129.283 -10.334 RESID 62 (A): C 176.192 176.192 177.929 -1.737 RESID 62 (A): CA 53.268 53.268 54.221 -0.953 RESID 62 (A): CB 19.138 19.138 18.843 0.294 RESID 62 (A): H 8.066 8.066 8.295 -0.229 RESID 63 (I): N 116.800 116.800 116.912 -0.112 RESID 63 (I): CA 66.739 66.739 61.435 5.304 RESID 63 (I): CB 37.947 37.947 36.074 1.873 RESID 64 (A): N 123.957 123.957 125.415 -1.458 RESID 64 (A): CA 52.934 52.934 52.072 0.862 RESID 64 (A): CB 19.428 19.428 21.181 -1.753 RESID 65 (P): N 128.226 128.226 139.730 -11.504 RESID 65 (P): CA 65.350 65.350 62.736 2.614 RESID 66 (K): N 116.618 116.618 124.955 -8.337 RESID 66 (K): C 177.500 177.500 177.015 0.485 RESID 66 (K): CA 56.547 56.547 58.435 -1.888 RESID 67 (T): N 128.179 128.179 122.500 5.679 RESID 67 (T): C 177.906 177.906 178.545 -0.639 RESID 67 (T): CA 60.452 60.452 64.529 -4.077 RESID 67 (T): CB 69.948 69.948 68.407 1.541 RESID 68 (P): N 129.713 129.713 137.117 -7.404 RESID 68 (P): C 177.070 177.070 179.889 -2.819 RESID 68 (P): CA 63.315 63.315 66.396 -3.081 RESID 68 (P): CB 32.458 32.458 30.619 1.839 RESID 69 (L): N 121.517 121.517 118.349 3.168 RESID 69 (L): C 179.448 179.448 177.878 1.570 RESID 69 (L): CA 57.389 57.389 56.868 0.521 RESID 69 (L): H 8.882 8.882 8.641 0.241 RESID 70 (R): N 114.028 114.028 122.549 -8.521 RESID 70 (R): C 177.925 177.925 178.888 -0.963 RESID 70 (R): CA 58.429 58.429 59.181 -0.752 RESID 70 (R): CB 29.391 29.391 30.174 -0.783 RESID 70 (R): H 8.202 8.202 7.470 0.732 RESID 71 (Y): N 121.740 121.740 120.104 1.636 RESID 71 (Y): CA 57.374 57.374 61.610 -4.236 RESID 71 (Y): H 8.136 8.136 8.856 -0.720 RESID 72 (V): N 118.416 118.416 119.162 -0.746 RESID 72 (V): C 177.702 177.702 177.827 -0.125 RESID 72 (V): CA 66.098 66.098 65.567 0.531 RESID 72 (V): CB 31.343 31.343 31.331 0.012 RESID 73 (A): N 120.283 120.283 125.330 -5.047 RESID 73 (A): C 179.763 179.763 179.749 0.014 RESID 73 (A): CA 55.785 55.785 57.094 -1.309 RESID 73 (A): CB 19.265 19.265 18.305 0.960 RESID 73 (A): H 9.015 9.015 8.126 0.889 RESID 74 (M): N 115.547 115.547 120.567 -5.020 RESID 74 (M): C 177.223 177.223 178.459 -1.236 RESID 74 (M): CA 61.023 61.023 58.451 2.572 RESID 74 (M): CB 33.777 33.777 31.344 2.433 RESID 74 (M): H 8.163 8.163 8.259 -0.096 RESID 75 (V): N 118.690 118.690 120.522 -1.832 RESID 75 (V): C 177.166 177.166 177.771 -0.605 RESID 75 (V): CA 67.581 67.581 65.104 2.477 RESID 75 (V): CB 31.408 31.408 30.442 0.966 RESID 75 (V): H 7.554 7.554 8.023 -0.469 RESID 76 (I): N 118.959 118.959 119.635 -0.676 RESID 76 (I): C 178.680 178.680 177.401 1.279 RESID 76 (I): CA 65.839 65.839 63.897 1.942 RESID 76 (I): CB 38.414 38.414 38.320 0.094 RESID 77 (W): N 125.440 125.440 121.343 4.097 RESID 77 (W): C 177.153 177.153 178.301 -1.148 RESID 77 (W): CA 58.779 58.779 60.192 -1.413 RESID 77 (W): CB 30.494 30.494 28.739 1.755 RESID 77 (W): H 9.515 9.515 8.646 0.869 RESID 78 (L): N 118.968 118.968 118.914 0.054 RESID 78 (L): C 178.381 178.381 178.119 0.262 RESID 78 (L): CA 58.041 58.041 57.432 0.609 RESID 78 (L): CB 43.807 43.807 40.175 3.632 RESID 78 (L): H 9.367 9.367 8.364 1.003 RESID 79 (Y): N 118.181 118.181 120.688 -2.507 RESID 79 (Y): C 176.777 176.777 177.506 -0.729 RESID 79 (Y): CA 62.849 62.849 61.219 1.629 RESID 79 (Y): CB 17.827 17.827 17.773 0.054 RESID 80 (S): N 114.286 114.286 113.430 0.856 RESID 80 (S): C 175.943 175.943 176.456 -0.513 RESID 80 (S): CA 63.515 63.515 61.140 2.375 RESID 80 (S): CB 63.941 63.941 63.160 0.781 RESID 81 (A): N 121.070 121.070 122.279 -1.209 RESID 81 (A): C 178.208 178.208 179.701 -1.493 RESID 81 (A): CA 55.224 55.224 54.588 0.636 RESID 81 (A): CB 17.897 17.897 18.657 -0.760 RESID 82 (F): N 117.560 117.560 115.789 1.771 RESID 82 (F): C 176.975 176.975 177.080 -0.105 RESID 82 (F): CA 62.132 62.132 59.697 2.435 RESID 82 (F): CB 38.497 38.497 39.083 -0.586 RESID 83 (R): N 117.110 117.110 117.800 -0.690 RESID 83 (R): C 178.637 178.637 176.625 2.012 RESID 83 (R): CA 60.291 60.291 56.861 3.430 RESID 84 (G): N 105.915 105.915 103.486 2.429 RESID 84 (G): C 177.091 177.091 174.908 2.183 RESID 84 (G): CA 46.128 46.128 42.937 3.191 RESID 84 (G): CB 31.652 31.652 31.061 0.591 RESID 85 (V): N 124.985 124.985 121.780 3.205 RESID 85 (V): C 176.387 176.387 177.158 -0.771 RESID 85 (V): CA 66.960 66.960 65.686 1.274 RESID 85 (V): CB 31.066 31.066 30.726 0.340 RESID 86 (Q): N 116.522 116.522 118.135 -1.613 RESID 86 (Q): C 179.586 179.586 178.050 1.536 RESID 86 (Q): CA 59.505 59.505 59.049 0.456 RESID 86 (Q): CB 28.762 28.762 28.299 0.463 RESID 87 (L): N 121.211 121.211 120.704 0.507 RESID 87 (L): C 178.396 178.396 178.866 -0.470 RESID 87 (L): CA 57.847 57.847 56.922 0.925 RESID 87 (L): CB 41.924 41.924 41.847 0.077 RESID 87 (L): H 8.955 8.955 7.529 1.426 RESID 88 (T): N 108.251 108.251 109.256 -1.005 RESID 88 (T): C 180.013 180.013 176.591 3.422 RESID 88 (T): CA 65.112 65.112 64.592 0.520 RESID 88 (T): CB 68.805 68.805 68.420 0.385 RESID 88 (T): H 8.764 8.764 7.583 1.181 RESID 89 (Y): N 127.947 127.947 123.546 4.401 RESID 89 (Y): C 177.244 177.244 177.955 -0.711 RESID 89 (Y): CA 69.353 69.353 66.969 2.384 RESID 89 (Y): CB 69.631 69.631 68.421 1.210 RESID 89 (Y): H 9.868 9.868 8.710 1.158 RESID 90 (E): N 121.163 121.163 118.096 3.067 RESID 90 (E): C 178.671 178.671 176.745 1.926 RESID 90 (E): CA 69.346 69.346 66.905 2.441 RESID 90 (E): CB 28.903 28.903 28.636 0.267 RESID 90 (E): H 8.515 8.515 8.750 -0.235 RESID 91 (H): C 177.605 177.605 176.875 0.730 RESID 91 (H): CA 57.085 57.085 59.229 -2.144 RESID 91 (H): CB 34.128 34.128 29.264 4.864 RESID 92 (T): N 115.463 115.463 111.494 3.969 RESID 92 (T): C 176.189 176.189 176.331 -0.142 RESID 92 (T): CA 67.058 67.058 65.221 1.837 RESID 92 (T): CB 68.564 68.564 67.559 1.005 RESID 92 (T): H 9.550 9.550 7.892 1.658 RESID 93 (M): N 117.153 117.153 121.102 -3.949 RESID 93 (M): C 176.972 176.972 177.623 -0.651 RESID 93 (M): CA 62.369 62.369 57.747 4.622 RESID 93 (M): CB 33.515 33.515 31.951 1.565 RESID 94 (L): N 117.981 117.981 121.609 -3.628 RESID 94 (L): C 180.455 180.455 179.357 1.098 RESID 94 (L): CA 57.489 57.489 58.172 -0.683 RESID 94 (L): CB 41.432 41.432 41.640 -0.208 RESID 94 (L): H 8.497 8.497 8.632 -0.135 RESID 95 (Q): N 108.267 108.267 107.941 0.326 RESID 95 (Q): C 178.331 178.331 178.156 0.175 RESID 95 (Q): CA 57.604 57.604 57.730 -0.126 RESID 96 (L): N 118.174 118.174 124.208 -6.034 RESID 96 (L): C 177.842 177.842 178.231 -0.389 RESID 96 (L): CA 57.747 57.747 59.068 -1.321 RESID 96 (L): CB 41.721 41.721 42.210 -0.489 RESID 97 (Y): N 117.359 117.359 118.231 -0.872 RESID 97 (Y): CA 57.581 57.581 60.387 -2.806 RESID 97 (Y): H 8.485 8.485 8.443 0.042 RESID 98 (P): N 130.765 130.765 134.493 -3.728 RESID 98 (P): C 177.255 177.255 178.297 -1.042 RESID 98 (P): CA 63.847 63.847 65.735 -1.888 RESID 98 (P): CB 34.331 34.331 32.747 1.584 RESID 99 (S): N 107.448 107.448 108.846 -1.398 RESID 99 (S): C 175.602 175.602 174.652 0.950 RESID 99 (S): CA 58.145 58.145 58.563 -0.418 RESID 99 (S): CB 64.506 64.506 63.406 1.100 RESID 100 (P): N 130.137 130.137 130.972 -0.835 RESID 100 (P): C 175.374 175.374 175.445 -0.071 RESID 100 (P): CA 57.323 57.323 57.351 -0.028 RESID 100 (P): CB 25.642 25.642 26.001 -0.359 RESID 101 (F): N 106.084 106.084 112.994 -6.910 RESID 101 (F): C 174.992 174.992 176.225 -1.233 RESID 101 (F): CA 60.852 60.852 62.350 -1.498 RESID 101 (F): CB 68.768 68.768 69.059 -0.291 RESID 102 (A): N 120.614 120.614 120.756 -0.142 RESID 102 (A): C 176.810 176.810 178.110 -1.300 RESID 102 (A): CA 54.355 54.355 54.217 0.138 RESID 102 (A): CB 37.018 37.018 37.183 -0.165 RESID 102 (A): H 7.383 7.383 7.822 -0.439 RESID 103 (T): N 112.507 112.507 111.731 0.776 RESID 103 (T): C 175.666 175.666 174.727 0.939 RESID 103 (T): CA 59.838 59.838 64.433 -4.595 RESID 103 (T): CB 67.623 67.623 67.772 -0.148 RESID 103 (T): H 9.278 9.278 8.332 0.946 RESID 104 (C): N 122.754 122.754 117.896 4.858 RESID 104 (C): C 174.474 174.474 176.309 -1.835 RESID 104 (C): CA 64.988 64.988 56.735 8.253 RESID 104 (C): CB 42.988 42.988 29.700 13.288 RESID 104 (C): H 9.934 9.934 8.125 1.809 RESID 105 (D): N 121.350 121.350 123.028 -1.678 RESID 105 (D): C 180.866 180.866 179.342 1.524 RESID 105 (D): CA 55.287 55.287 55.533 -0.246 RESID 105 (D): CB 41.030 41.030 40.671 0.359 RESID 105 (D): H 8.153 8.153 9.219 -1.066 RESID 106 (S): N 116.173 116.173 113.673 2.500 RESID 106 (S): C 176.320 176.320 176.760 -0.440 RESID 106 (S): CA 61.508 61.508 61.554 -0.046 RESID 106 (S): CB 62.253 62.253 62.675 -0.422 RESID 107 (D): N 120.364 120.364 124.004 -3.640 RESID 107 (D): C 179.072 179.072 178.361 0.711 RESID 107 (D): CA 57.042 57.042 57.250 -0.208 RESID 107 (D): CB 42.412 42.412 40.347 2.065 RESID 108 (V): N 112.506 112.506 119.849 -7.343 RESID 108 (V): C 175.472 175.472 177.839 -2.367 RESID 108 (V): CA 61.483 61.483 66.628 -5.145 RESID 108 (V): CB 32.076 32.076 31.669 0.407 RESID 109 (R): N 112.150 112.150 119.954 -7.804 RESID 109 (R): C 177.635 177.635 177.637 -0.002 RESID 109 (R): CA 59.172 59.172 59.238 -0.066 RESID 109 (R): CB 29.905 29.905 29.687 0.218 RESID 110 (F): N 116.511 116.511 119.995 -3.484 RESID 110 (F): C 179.316 179.316 178.884 0.432 RESID 110 (F): CA 58.681 58.681 61.447 -2.766 RESID 110 (F): CB 40.215 40.215 40.534 -0.319 RESID 111 (P): N 120.286 120.286 118.912 1.374 RESID 111 (P): C 179.304 179.304 178.103 1.201 RESID 111 (P): CA 65.848 65.848 67.192 -1.344 RESID 111 (P): CB 30.872 30.872 31.305 -0.433 RESID 112 (E): N 120.494 120.494 118.167 2.327 RESID 112 (E): C 177.165 177.165 179.546 -2.381 RESID 112 (E): CA 62.047 62.047 61.546 0.501 RESID 112 (E): CB 38.096 38.096 38.147 -0.051 RESID 113 (W): N 111.820 111.820 118.931 -7.111 RESID 113 (W): C 182.291 182.291 177.873 4.418 RESID 113 (W): CA 53.381 53.381 60.961 -7.580 RESID 113 (W): CB 37.944 37.944 37.538 0.405 RESID 113 (W): H 9.706 9.706 7.931 1.775 RESID 114 (L): N 120.388 120.388 118.546 1.842 RESID 114 (L): C 176.327 176.327 175.897 0.430 RESID 114 (L): CA 55.589 55.589 55.452 0.137 RESID 114 (L): CB 41.351 41.351 42.196 -0.845 RESID 115 (P): N 120.917 120.917 119.446 1.471 RESID 115 (P): C 177.056 177.056 177.364 -0.308 RESID 115 (P): CA 61.148 61.148 62.902 -1.754 RESID 115 (P): CB 30.280 30.280 32.208 -1.928 RESID 116 (L): N 105.688 105.688 107.274 -1.586 RESID 116 (L): C 178.163 178.163 176.250 1.913 RESID 116 (L): CA 58.746 58.746 54.646 4.100 RESID 117 (D): N 116.302 116.302 116.346 -0.044 RESID 117 (D): C 177.528 177.528 175.380 2.148 RESID 117 (D): CA 61.019 61.019 59.808 1.211 RESID 117 (D): CB 41.252 41.252 41.852 -0.600 RESID 118 (K): N 118.983 118.983 127.329 -8.346 RESID 118 (K): C 179.230 179.230 178.280 0.950 RESID 118 (K): CA 56.847 56.847 56.325 0.522 RESID 118 (K): CB 32.664 32.664 32.892 -0.228 RESID 118 (K): H 7.538 7.538 8.255 -0.717 RESID 119 (W): N 113.575 113.575 110.338 3.237 RESID 119 (W): C 177.867 177.867 177.769 0.098 RESID 119 (W): CA 48.279 48.279 47.015 1.264 RESID 120 (V): N 113.149 113.149 120.200 -7.051 RESID 120 (V): C 180.058 180.058 179.002 1.056 RESID 120 (V): CA 58.651 58.651 64.897 -6.246 RESID 120 (V): CB 31.821 31.821 31.038 0.783 RESID 120 (V): H 8.936 8.936 8.798 0.138 RESID 121 (P): N 120.950 120.950 120.660 0.290 RESID 121 (P): C 178.888 178.888 179.448 -0.560 RESID 121 (P): CA 65.185 65.185 65.558 -0.373 RESID 121 (P): CB 31.781 31.781 31.722 0.059 RESID 122 (Q): N 116.304 116.304 120.386 -4.082 RESID 122 (Q): C 174.326 174.326 177.580 -3.254 RESID 122 (Q): CA 58.463 58.463 59.676 -1.213 RESID 122 (Q): CB 38.077 38.077 38.478 -0.401 RESID 122 (Q): H 9.809 9.809 7.668 2.141 RESID 123 (V): N 113.254 113.254 118.236 -4.982 RESID 123 (V): C 175.777 175.777 178.218 -2.441 RESID 123 (V): CA 61.689 61.689 65.672 -3.983 RESID 123 (V): CB 35.373 35.373 31.361 4.012 RESID 123 (V): H 8.219 8.219 8.116 0.103 RESID 124 (F): N 112.242 112.242 118.881 -6.639 RESID 124 (F): C 172.759 172.759 177.747 -4.988 RESID 124 (F): CA 54.716 54.716 54.979 -0.263 RESID 124 (F): CB 39.318 39.318 38.462 0.856 RESID 125 (V): N 115.233 115.233 116.881 -1.648 RESID 125 (V): C 177.034 177.034 177.272 -0.238 RESID 125 (V): CA 61.950 61.950 63.807 -1.857 RESID 125 (V): CB 33.376 33.376 30.816 2.560 RESID 125 (V): H 7.799 7.799 8.062 -0.263 RESID 126 (A): N 130.709 130.709 121.122 9.587 RESID 126 (A): C 175.920 175.920 177.673 -1.753 RESID 126 (A): CA 54.493 54.493 54.716 -0.223 RESID 126 (A): CB 17.215 17.215 18.916 -1.701 RESID 126 (A): H 9.014 9.014 7.769 1.245 RESID 127 (N): N 110.735 110.735 112.745 -2.010 RESID 127 (N): C 174.765 174.765 174.885 -0.120 RESID 127 (N): CA 53.439 53.439 53.532 -0.093 RESID 127 (N): CB 40.322 40.322 40.051 0.271 RESID 128 (S): N 116.473 116.473 117.574 -1.101 RESID 128 (S): C 180.211 180.211 175.730 4.481 RESID 128 (S): CA 59.245 59.245 58.640 0.605 RESID 128 (S): CB 65.657 65.657 63.572 2.085 RESID 129 (F): N 123.909 123.909 126.678 -2.769 RESID 129 (F): C 178.812 178.812 178.007 0.805 RESID 129 (F): CA 61.696 61.696 61.017 0.679 RESID 129 (F): CB 38.085 38.085 38.285 -0.200 RESID 130 (V): N 120.105 120.105 119.344 0.761 RESID 130 (V): C 176.103 176.103 177.564 -1.461 RESID 130 (V): CA 67.485 67.485 64.870 2.615 RESID 130 (V): CB 30.323 30.323 31.428 -1.105 RESID 131 (V): N 120.839 120.839 120.135 0.704 RESID 131 (V): C 177.627 177.627 177.454 0.173 RESID 131 (V): CA 67.222 67.222 66.555 0.667 RESID 131 (V): CB 31.544 31.544 31.510 0.034 RESID 132 (K): N 120.348 120.348 119.757 0.591 RESID 132 (K): C 180.306 180.306 178.976 1.330 RESID 132 (K): CA 59.908 59.908 59.982 -0.074 RESID 132 (K): CB 31.975 31.975 31.996 -0.021 RESID 133 (S): N 115.295 115.295 115.940 -0.645 RESID 133 (S): C 176.530 176.530 176.417 0.113 RESID 133 (S): CA 61.239 61.239 62.008 -0.769 RESID 133 (S): CB 62.124 62.124 62.723 -0.599 RESID 134 (L): N 123.953 123.953 123.632 0.321 RESID 134 (L): C 181.408 181.408 178.947 2.461 RESID 134 (L): CA 57.670 57.670 57.614 0.056 RESID 134 (L): CB 44.198 44.198 40.920 3.278 RESID 135 (V): N 123.264 123.264 118.452 4.812 RESID 135 (V): C 177.105 177.105 177.729 -0.624 RESID 135 (V): CA 69.046 69.046 66.892 2.154 RESID 135 (V): CB 31.486 31.486 31.089 0.397 RESID 136 (A): N 121.161 121.161 121.478 -0.317 RESID 136 (A): C 182.426 182.426 179.514 2.912 RESID 136 (A): CA 54.860 54.860 55.024 -0.164 RESID 136 (A): CB 18.013 18.013 18.257 -0.244 RESID 137 (Q): N 120.951 120.951 118.917 2.034 RESID 137 (Q): CA 54.869 54.869 59.491 -4.622 RESID 138 (Q): N 118.674 118.674 118.878 -0.204 RESID 138 (Q): C 179.523 179.523 178.460 1.063 RESID 138 (Q): CA 59.125 59.125 59.589 -0.464 RESID 138 (Q): CB 29.586 29.586 28.529 1.057 RESID 139 (E): N 119.273 119.273 119.680 -0.407 RESID 139 (E): CA 59.656 59.656 59.536 0.120 RESID 140 (K): C 177.845 177.845 178.765 -0.920 RESID 140 (K): CA 59.010 59.010 59.882 -0.872 RESID 140 (K): CB 29.843 29.843 32.492 -2.649 RESID 141 (A): N 119.796 119.796 121.728 -1.932 RESID 141 (A): C 180.881 180.881 179.667 1.214 RESID 141 (A): CA 54.711 54.711 55.309 -0.598 RESID 141 (A): CB 18.167 18.167 18.276 -0.109 RESID 142 (M): N 119.724 119.724 120.956 -1.232 RESID 142 (M): C 179.578 179.578 179.509 0.069 RESID 142 (M): CA 56.442 56.442 58.216 -1.774 RESID 142 (M): CB 18.436 18.436 18.144 0.292 RESID 143 (P): N 117.173 117.173 120.597 -3.424 RESID 143 (P): C 178.821 178.821 180.247 -1.426 RESID 143 (P): CA 63.254 63.254 65.930 -2.676 RESID 143 (P): CB 17.946 17.946 18.395 -0.449 RESID 144 (Q): N 120.660 120.660 120.622 0.038 RESID 144 (Q): C 177.307 177.307 177.596 -0.289 RESID 144 (Q): CA 57.348 57.348 57.498 -0.150 RESID 144 (Q): CB 40.145 40.145 40.988 -0.843 RESID 145 (W): N 120.795 120.795 116.688 4.107 RESID 145 (W): C 178.709 178.709 175.463 3.246 RESID 145 (W): CA 59.535 59.535 56.664 2.871 RESID 145 (W): CB 29.345 29.345 28.133 1.212 RESID 145 (W): H 8.386 8.386 7.938 0.448 RESID 146 (L): N 118.336 118.336 119.173 -0.837 RESID 146 (L): C 177.115 177.115 175.683 1.432 RESID 146 (L): CA 57.793 57.793 55.039 2.754 RESID 146 (L): CB 41.616 41.616 40.330 1.286 RESID 146 (L): H 9.033 9.033 7.608 1.425 RESID 147 (L): N 123.772 123.772 121.361 2.411 RESID 147 (L): C 178.787 178.787 177.026 1.761 RESID 147 (L): CA 58.052 58.052 55.560 2.492 RESID 147 (L): CB 41.047 41.047 41.490 -0.444 RESID 147 (L): H 8.480 8.480 8.378 0.102 RESID 148 (G): N 104.457 104.457 114.141 -9.684 RESID 148 (G): C 174.667 174.667 175.202 -0.535 RESID 148 (G): CA 48.102 48.102 45.387 2.715 RESID 148 (G): CB 31.985 31.985 30.135 1.850 RESID 149 (I): N 121.815 121.815 117.088 4.727 RESID 149 (I): C 177.725 177.725 174.816 2.909 RESID 149 (I): CA 65.997 65.997 61.366 4.631 RESID 150 (F): N 118.894 118.894 115.020 3.874 RESID 150 (F): C 178.929 178.929 173.694 5.235 RESID 150 (F): CA 63.591 63.591 53.440 10.151 RESID 150 (F): CB 38.417 38.417 40.385 -1.968 RESID 151 (I): C 177.347 177.347 174.696 2.651 RESID 151 (I): CA 66.478 66.478 60.789 5.689 RESID 151 (I): CB 37.302 37.302 38.519 -1.217 RESID 152 (A): N 122.855 122.855 126.352 -3.497 RESID 152 (A): C 179.165 179.165 175.726 3.439 RESID 152 (A): CA 56.272 56.272 51.508 4.764 RESID 152 (A): CB 17.993 17.993 21.799 -3.806 RESID 153 (Y): N 116.156 116.156 119.639 -3.483 RESID 153 (Y): C 179.682 179.682 174.741 4.941 RESID 153 (Y): CA 64.391 64.391 56.019 8.372 RESID 153 (Y): CB 39.553 39.553 38.062 1.491 RESID 153 (Y): H 8.680 8.680 8.156 0.524 RESID 154 (L): N 122.327 122.327 125.594 -3.267 RESID 154 (L): C 177.336 177.336 175.852 1.484 RESID 154 (L): CA 57.905 57.905 54.375 3.530 RESID 154 (L): CB 42.009 42.009 44.603 -2.594 RESID 155 (I): N 119.079 119.079 119.640 -0.561 RESID 155 (I): C 177.589 177.589 174.882 2.707 RESID 155 (I): CA 65.996 65.996 57.744 8.252 RESID 155 (I): CB 38.179 38.179 41.697 -3.518 RESID 156 (V): N 117.551 117.551 126.389 -8.838 RESID 156 (V): C 176.163 176.163 177.805 -1.642 RESID 156 (V): CA 67.664 67.664 63.769 3.895 RESID 156 (V): CB 31.694 31.694 31.208 0.486 RESID 157 (A): N 122.470 122.470 126.035 -3.565 RESID 157 (A): C 179.076 179.076 177.531 1.545 RESID 157 (A): CA 54.803 54.803 53.049 1.754 RESID 158 (V): N 116.045 116.045 121.760 -5.715 RESID 158 (V): C 177.491 177.491 175.487 2.004 RESID 158 (V): CA 67.160 67.160 61.837 5.323 RESID 158 (V): CB 31.331 31.331 32.916 -1.585 RESID 159 (L): N 116.776 116.776 118.620 -1.844 RESID 159 (L): C 178.312 178.312 176.086 2.226 RESID 159 (L): CA 57.443 57.443 52.625 4.818 RESID 159 (L): CB 41.567 41.567 42.813 -1.246 RESID 160 (V): N 118.890 118.890 121.587 -2.697 RESID 160 (V): C 177.508 177.508 175.404 2.104 RESID 160 (V): CA 67.366 67.366 61.384 5.982 RESID 160 (V): CB 31.106 31.106 32.253 -1.147 RESID 161 (V): N 118.360 118.360 121.597 -3.237 RESID 161 (V): C 176.607 176.607 175.417 1.190 RESID 161 (V): CA 67.614 67.614 62.520 5.093 RESID 161 (V): CB 31.646 31.646 31.196 0.450 RESID 162 (I): C 176.885 176.885 174.966 1.919 RESID 162 (I): CA 63.409 63.409 58.102 5.307 RESID 162 (I): CB 39.685 39.685 37.444 2.241 RESID 163 (P): C 177.398 177.398 178.016 -0.618 RESID 163 (P): CA 64.732 64.732 65.375 -0.643 RESID 163 (P): CB 32.493 32.493 32.038 0.455 RESID 164 (Q): N 114.777 114.777 113.126 1.651 RESID 164 (Q): C 177.218 177.218 177.369 -0.151 RESID 164 (Q): CA 57.995 57.995 57.494 0.501 RESID 164 (Q): CB 28.038 28.038 27.586 0.452 RESID 165 (G): N 107.175 107.175 106.515 0.660 RESID 165 (G): C 173.642 173.642 174.128 -0.486 RESID 165 (G): CA 44.706 44.706 45.085 -0.379 RESID 166 (M): N 119.510 119.510 118.323 1.187 RESID 166 (M): C 174.100 174.100 175.086 -0.986 RESID 166 (M): CA 54.578 54.578 54.395 0.183 RESID 166 (M): CB 34.471 34.471 34.806 -0.335 RESID 167 (D): N 121.066 121.066 122.739 -1.673 RESID 167 (D): CA 54.435 54.435 54.743 -0.308 RESID 167 (D): CB 40.492 40.492 41.283 -0.791 RESID 168 (T): CA 61.175 61.175 61.836 -0.660 RESID 168 (T): CB 68.956 68.956 67.847 1.109 RESID 169 (S): C 174.428 174.428 174.593 -0.165 RESID 169 (S): CA 61.190 61.190 60.796 0.394 RESID 169 (S): CB 63.421 63.421 63.640 -0.219 RESID 170 (N): CA 52.129 52.129 53.328 -1.199 RESID 171 (M): C 177.729 177.729 176.735 0.994 RESID 171 (M): CB 32.811 32.811 33.788 -0.977 RESID 173 (V): CA 65.661 65.661 66.556 -0.895 RESID 173 (V): CB 32.158 32.158 30.620 1.538 RESID 174 (F): N 121.584 121.584 119.750 1.834 RESID 174 (F): C 176.238 176.238 178.010 -1.772 RESID 174 (F): CA 61.804 61.804 60.548 1.256 RESID 175 (V): N 116.918 116.918 119.568 -2.650 RESID 175 (V): C 177.616 177.616 177.997 -0.381 RESID 175 (V): CA 66.956 66.956 67.531 -0.575 RESID 175 (V): CB 31.906 31.906 31.179 0.727 RESID 176 (Q): N 116.676 116.676 116.762 -0.086 RESID 176 (Q): C 178.340 178.340 179.043 -0.703 RESID 176 (Q): CA 58.807 58.807 58.872 -0.065 RESID 176 (Q): CB 28.236 28.236 27.936 0.301 RESID 177 (Q): N 119.180 119.180 120.371 -1.191 RESID 177 (Q): C 179.958 179.958 178.897 1.061 RESID 177 (Q): CA 59.286 59.286 59.163 0.123 RESID 177 (Q): CB 28.165 28.165 28.430 -0.265 RESID 178 (Y): N 126.471 126.471 119.275 7.196 RESID 178 (Y): C 177.933 177.933 178.095 -0.162 RESID 178 (Y): CA 61.885 61.885 61.807 0.078 RESID 178 (Y): CB 38.203 38.203 38.066 0.137 RESID 179 (A): N 121.844 121.844 120.506 1.338 RESID 179 (A): C 179.685 179.685 179.257 0.428 RESID 179 (A): CA 55.382 55.382 54.779 0.604 RESID 179 (A): CB 18.371 18.371 18.298 0.073 RESID 180 (D): N 118.657 118.657 119.200 -0.543 RESID 180 (D): C 179.654 179.654 178.925 0.729 RESID 180 (D): CA 57.389 57.389 57.701 -0.312 RESID 180 (D): CB 39.949 39.949 40.011 -0.062 RESID 181 (T): N 120.217 120.217 114.951 5.266 RESID 181 (T): C 176.448 176.448 176.550 -0.102 RESID 181 (T): CA 67.123 67.123 66.001 1.122 RESID 181 (T): CB 68.724 68.724 68.601 0.123 RESID 182 (V): N 121.541 121.541 122.314 -0.773 RESID 182 (V): C 177.396 177.396 178.587 -1.191 RESID 182 (V): CA 67.577 67.577 66.653 0.925 RESID 182 (V): CB 30.626 30.626 31.378 -0.752 RESID 183 (K): N 120.981 120.981 120.506 0.475 RESID 183 (K): CA 54.826 54.826 59.056 -4.229 RESID 184 (Y): N 120.095 120.095 120.136 -0.041 RESID 184 (Y): C 177.788 177.788 178.600 -0.812 RESID 184 (Y): CA 60.518 60.518 61.872 -1.354 RESID 185 (L): N 118.050 118.050 115.919 2.131 RESID 185 (L): C 179.374 179.374 178.091 1.283 RESID 185 (L): CA 56.589 56.589 57.050 -0.461 RESID 185 (L): CB 42.204 42.204 42.639 -0.435 RESID 186 (S): N 114.893 114.893 114.034 0.859 RESID 186 (S): C 175.685 175.685 175.900 -0.215 RESID 186 (S): CA 61.778 61.778 60.294 1.484 RESID 186 (S): CB 62.664 62.664 63.286 -0.622 RESID 187 (E): N 119.305 119.305 120.239 -0.934 RESID 187 (E): CA 56.096 56.096 58.451 -2.355 RESID 187 (E): CB 30.228 30.228 30.196 0.032 N HA C CA CB H RESID 3 (Y): -0.199 ----- 3.482 -0.117 2.957 ----- RESID 4 (E): -4.538 ----- -0.144 1.489 1.332 ----- RESID 5 (D): 5.183 ----- -1.592 0.712 -8.097 ----- RESID 6 (G): 5.174 ----- -0.663 -0.264 ----- ----- RESID 7 (K): 3.145 ----- 1.175 1.667 -0.275 ----- RESID 8 (Q): 2.747 ----- -0.050 3.777 -2.603 ----- RESID 9 (Y): -4.209 ----- -0.641 -1.806 0.693 ----- RESID 10 (T): -3.340 ----- 0.581 0.602 1.605 ----- RESID 11 (T): 0.207 ----- 1.375 -0.687 0.130 ----- RESID 12 (L): 4.640 ----- -0.139 0.709 -1.821 ----- RESID 13 (E): 2.182 ----- 1.432 1.818 -0.189 ----- RESID 14 (A): 1.397 ----- 3.865 5.312 0.125 ----- RESID 15 (W): ----- ----- 3.589 2.155 -1.040 ----- RESID 16 (L): -1.776 ----- 2.495 4.410 -2.581 1.079 RESID 17 (L): -9.919 ----- 1.688 1.985 -0.822 ----- RESID 18 (M): 3.122 ----- 5.157 5.360 ----- ----- RESID 19 (A): 0.448 ----- 2.928 5.670 -1.271 1.555 RESID 20 (F): ----- ----- 1.543 4.506 -0.940 ----- RESID 21 (T): -5.795 ----- 0.312 2.187 -0.654 ----- RESID 22 (A): 2.768 ----- 4.231 4.611 -1.544 ----- RESID 23 (L): -9.808 ----- 2.659 4.605 -1.215 -0.664 RESID 24 (A): -10.970 ----- 4.141 4.449 -2.006 ----- RESID 25 (L): -8.707 ----- 2.709 3.310 -0.010 -0.053 RESID 26 (E): -1.011 ----- 5.619 3.881 -4.460 ----- RESID 27 (L): -2.851 ----- 3.587 4.365 -2.177 0.991 RESID 28 (T): 3.602 ----- 2.687 6.344 -1.464 ----- RESID 29 (A): 7.270 ----- 4.340 4.065 -2.492 0.625 RESID 30 (L): -0.620 ----- 3.158 2.031 2.595 -0.781 RESID 31 (W): ----- ----- 2.721 2.704 -2.511 ----- RESID 32 (F): -4.566 ----- 1.457 0.466 -0.634 0.501 RESID 33 (Q): ----- ----- 0.275 -1.318 1.468 ----- RESID 34 (H): 0.360 ----- -1.672 1.683 4.298 1.413 RESID 35 (V): -2.419 ----- -0.093 -0.119 -0.748 ----- RESID 36 (M): -7.581 ----- -1.817 -0.240 -0.275 -0.152 RESID 37 (L): -6.425 ----- -0.393 1.044 -0.534 -0.720 RESID 38 (L): 0.996 ----- -1.518 1.028 0.756 ----- RESID 39 (K): 2.794 ----- -0.617 -0.910 0.448 1.514 RESID 40 (P): -5.010 ----- -0.891 -3.482 0.028 ----- RESID 41 (H): 7.995 ----- ----- ----- ----- ----- RESID 42 (V): -0.848 ----- 1.468 1.411 0.271 ----- RESID 43 (L): -5.749 ----- -0.533 -1.413 -0.467 ----- RESID 44 (C): -5.657 ----- 0.651 -1.990 2.996 -0.208 RESID 45 (I): -2.165 ----- 0.976 -2.525 -4.989 ----- RESID 46 (Y): 2.734 ----- 1.409 -3.322 -3.216 0.147 RESID 47 (E): 2.180 ----- 0.720 -1.795 -2.023 2.073 RESID 48 (R): 0.852 ----- 3.732 1.448 -0.335 1.229 RESID 49 (V): 5.009 ----- 1.139 4.743 -0.720 ----- RESID 50 (A): -2.046 ----- 3.243 5.954 -2.072 ----- RESID 51 (L): ----- ----- 2.097 3.621 -1.710 ----- RESID 52 (F): 3.228 ----- 3.766 3.383 0.228 0.329 RESID 53 (G): 0.953 ----- 2.328 3.424 ----- 0.603 RESID 54 (V): 0.597 ----- -0.006 5.105 -0.961 -0.397 RESID 55 (L): -6.434 ----- 1.777 3.449 -0.393 0.282 RESID 56 (G): -1.221 ----- 0.300 2.953 ----- ----- RESID 57 (A): -5.136 ----- 2.243 3.792 -1.458 ----- RESID 58 (A): -10.777 ----- 2.748 2.276 -2.254 0.287 RESID 59 (L): -9.937 ----- 2.063 5.565 -2.362 ----- RESID 60 (I): -10.731 ----- 4.404 4.760 -1.441 ----- RESID 61 (G): -0.325 ----- -0.253 3.246 -0.792 1.050 RESID 62 (A): -10.334 ----- -1.737 -0.953 0.294 -0.229 RESID 63 (I): -0.112 ----- ----- 5.304 1.873 ----- RESID 64 (A): -1.458 ----- ----- 0.862 -1.753 ----- RESID 65 (P): -11.504 ----- ----- 2.614 ----- ----- RESID 66 (K): -8.337 ----- 0.485 -1.888 ----- ----- RESID 67 (T): 5.679 ----- -0.639 -4.077 1.541 ----- RESID 68 (P): -7.404 ----- -2.819 -3.081 1.839 ----- RESID 69 (L): 3.168 ----- 1.570 0.521 ----- 0.241 RESID 70 (R): -8.521 ----- -0.963 -0.752 -0.783 0.732 RESID 71 (Y): 1.636 ----- ----- -4.236 ----- -0.720 RESID 72 (V): -0.746 ----- -0.125 0.531 0.012 ----- RESID 73 (A): -5.047 ----- 0.014 -1.309 0.960 0.889 RESID 74 (M): -5.020 ----- -1.236 2.572 2.433 -0.096 RESID 75 (V): -1.832 ----- -0.605 2.477 0.966 -0.469 RESID 76 (I): -0.676 ----- 1.279 1.942 0.094 ----- RESID 77 (W): 4.097 ----- -1.148 -1.413 1.755 0.869 RESID 78 (L): 0.054 ----- 0.262 0.609 3.632 1.003 RESID 79 (Y): -2.507 ----- -0.729 1.629 0.054 ----- RESID 80 (S): 0.856 ----- -0.513 2.375 0.781 ----- RESID 81 (A): -1.209 ----- -1.493 0.636 -0.760 ----- RESID 82 (F): 1.771 ----- -0.105 2.435 -0.586 ----- RESID 83 (R): -0.690 ----- 2.012 3.430 ----- ----- RESID 84 (G): 2.429 ----- 2.183 3.191 0.591 ----- RESID 85 (V): 3.205 ----- -0.771 1.274 0.340 ----- RESID 86 (Q): -1.613 ----- 1.536 0.456 0.463 ----- RESID 87 (L): 0.507 ----- -0.470 0.925 0.077 1.426 RESID 88 (T): -1.005 ----- 3.422 0.520 0.385 1.181 RESID 89 (Y): 4.401 ----- -0.711 2.384 1.210 1.158 RESID 90 (E): 3.067 ----- 1.926 2.441 0.267 -0.235 RESID 91 (H): ----- ----- 0.730 -2.144 4.864 ----- RESID 92 (T): 3.969 ----- -0.142 1.837 1.005 1.658 RESID 93 (M): -3.949 ----- -0.651 4.622 1.565 ----- RESID 94 (L): -3.628 ----- 1.098 -0.683 -0.208 -0.135 RESID 95 (Q): 0.326 ----- 0.175 -0.126 ----- ----- RESID 96 (L): -6.034 ----- -0.389 -1.321 -0.489 ----- RESID 97 (Y): -0.872 ----- ----- -2.806 ----- 0.042 RESID 98 (P): -3.728 ----- -1.042 -1.888 1.584 ----- RESID 99 (S): -1.398 ----- 0.950 -0.418 1.100 ----- RESID 100 (P): -0.835 ----- -0.071 -0.028 -0.359 ----- RESID 101 (F): -6.910 ----- -1.233 -1.498 -0.291 ----- RESID 102 (A): -0.142 ----- -1.300 0.138 -0.165 -0.439 RESID 103 (T): 0.776 ----- 0.939 -4.595 -0.148 0.946 RESID 104 (C): 4.858 ----- -1.835 8.253 13.288 1.809 RESID 105 (D): -1.678 ----- 1.524 -0.246 0.359 -1.066 RESID 106 (S): 2.500 ----- -0.440 -0.046 -0.422 ----- RESID 107 (D): -3.640 ----- 0.711 -0.208 2.065 ----- RESID 108 (V): -7.343 ----- -2.367 -5.145 0.407 ----- RESID 109 (R): -7.804 ----- -0.002 -0.066 0.218 ----- RESID 110 (F): -3.484 ----- 0.432 -2.766 -0.319 ----- RESID 111 (P): 1.374 ----- 1.201 -1.344 -0.433 ----- RESID 112 (E): 2.327 ----- -2.381 0.501 -0.051 ----- RESID 113 (W): -7.111 ----- 4.418 -7.580 0.405 1.775 RESID 114 (L): 1.842 ----- 0.430 0.137 -0.845 ----- RESID 115 (P): 1.471 ----- -0.308 -1.754 -1.928 ----- RESID 116 (L): -1.586 ----- 1.913 4.100 ----- ----- RESID 117 (D): -0.044 ----- 2.148 1.211 -0.600 ----- RESID 118 (K): -8.346 ----- 0.950 0.522 -0.228 -0.717 RESID 119 (W): 3.237 ----- 0.098 1.264 ----- ----- RESID 120 (V): -7.051 ----- 1.056 -6.246 0.783 0.138 RESID 121 (P): 0.290 ----- -0.560 -0.373 0.059 ----- RESID 122 (Q): -4.082 ----- -3.254 -1.213 -0.401 2.141 RESID 123 (V): -4.982 ----- -2.441 -3.983 4.012 0.103 RESID 124 (F): -6.639 ----- -4.988 -0.263 0.856 ----- RESID 125 (V): -1.648 ----- -0.238 -1.857 2.560 -0.263 RESID 126 (A): 9.587 ----- -1.753 -0.223 -1.701 1.245 RESID 127 (N): -2.010 ----- -0.120 -0.093 0.271 ----- RESID 128 (S): -1.101 ----- 4.481 0.605 2.085 ----- RESID 129 (F): -2.769 ----- 0.805 0.679 -0.200 ----- RESID 130 (V): 0.761 ----- -1.461 2.615 -1.105 ----- RESID 131 (V): 0.704 ----- 0.173 0.667 0.034 ----- RESID 132 (K): 0.591 ----- 1.330 -0.074 -0.021 ----- RESID 133 (S): -0.645 ----- 0.113 -0.769 -0.599 ----- RESID 134 (L): 0.321 ----- 2.461 0.056 3.278 ----- RESID 135 (V): 4.812 ----- -0.624 2.154 0.397 ----- RESID 136 (A): -0.317 ----- 2.912 -0.164 -0.244 ----- RESID 137 (Q): 2.034 ----- ----- -4.622 ----- ----- RESID 138 (Q): -0.204 ----- 1.063 -0.464 1.057 ----- RESID 139 (E): -0.407 ----- ----- 0.120 ----- ----- RESID 140 (K): ----- ----- -0.920 -0.872 -2.649 ----- RESID 141 (A): -1.932 ----- 1.214 -0.598 -0.109 ----- RESID 142 (M): -1.232 ----- 0.069 -1.774 0.292 ----- RESID 143 (P): -3.424 ----- -1.426 -2.676 -0.449 ----- RESID 144 (Q): 0.038 ----- -0.289 -0.150 -0.843 ----- RESID 145 (W): 4.107 ----- 3.246 2.871 1.212 0.448 RESID 146 (L): -0.837 ----- 1.432 2.754 1.286 1.425 RESID 147 (L): 2.411 ----- 1.761 2.492 -0.444 0.102 RESID 148 (G): -9.684 ----- -0.535 2.715 1.850 ----- RESID 149 (I): 4.727 ----- 2.909 4.631 ----- ----- RESID 150 (F): 3.874 ----- 5.235 10.151 -1.968 ----- RESID 151 (I): ----- ----- 2.651 5.689 -1.217 ----- RESID 152 (A): -3.497 ----- 3.439 4.764 -3.806 ----- RESID 153 (Y): -3.483 ----- 4.941 8.372 1.491 0.524 RESID 154 (L): -3.267 ----- 1.484 3.530 -2.594 ----- RESID 155 (I): -0.561 ----- 2.707 8.252 -3.518 ----- RESID 156 (V): -8.838 ----- -1.642 3.895 0.486 ----- RESID 157 (A): -3.565 ----- 1.545 1.754 ----- ----- RESID 158 (V): -5.715 ----- 2.004 5.323 -1.585 ----- RESID 159 (L): -1.844 ----- 2.226 4.818 -1.246 ----- RESID 160 (V): -2.697 ----- 2.104 5.982 -1.147 ----- RESID 161 (V): -3.237 ----- 1.190 5.093 0.450 ----- RESID 162 (I): ----- ----- 1.919 5.307 2.241 ----- RESID 163 (P): ----- ----- -0.618 -0.643 0.455 ----- RESID 164 (Q): 1.651 ----- -0.151 0.501 0.452 ----- RESID 165 (G): 0.660 ----- -0.486 -0.379 ----- ----- RESID 166 (M): 1.187 ----- -0.986 0.183 -0.335 ----- RESID 167 (D): -1.673 ----- ----- -0.308 -0.791 ----- RESID 168 (T): ----- ----- ----- -0.660 1.109 ----- RESID 169 (S): ----- ----- -0.165 0.394 -0.219 ----- RESID 170 (N): ----- ----- ----- -1.199 ----- ----- RESID 171 (M): ----- ----- 0.994 ----- -0.977 ----- RESID 173 (V): ----- ----- ----- -0.895 1.538 ----- RESID 174 (F): 1.834 ----- -1.772 1.256 ----- ----- RESID 175 (V): -2.650 ----- -0.381 -0.575 0.727 ----- RESID 176 (Q): -0.086 ----- -0.703 -0.065 0.301 ----- RESID 177 (Q): -1.191 ----- 1.061 0.123 -0.265 ----- RESID 178 (Y): 7.196 ----- -0.162 0.078 0.137 ----- RESID 179 (A): 1.338 ----- 0.428 0.604 0.073 ----- RESID 180 (D): -0.543 ----- 0.729 -0.312 -0.062 ----- RESID 181 (T): 5.266 ----- -0.102 1.122 0.123 ----- RESID 182 (V): -0.773 ----- -1.191 0.925 -0.752 ----- RESID 183 (K): 0.475 ----- ----- -4.229 ----- ----- RESID 184 (Y): -0.041 ----- -0.812 -1.354 ----- ----- RESID 185 (L): 2.131 ----- 1.283 -0.461 -0.435 ----- RESID 186 (S): 0.859 ----- -0.215 1.484 -0.622 ----- RESID 187 (E): -0.934 ----- ----- -2.355 0.032 ----- DATA CS_STAT_INFO N RMS: 4.172 ppm Count: 260 Average Difference: 0.857 +/- 4.090 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.833 ppm Count: 265 Average Difference: -0.475 +/- 1.774 ppm DATA CS_STAT_INFO CA RMS: 2.686 ppm Count: 291 Average Difference: -0.755 +/- 2.583 ppm DATA CS_STAT_INFO CB RMS: 2.007 ppm Count: 244 Average Difference: -0.212 +/- 2.000 ppm DATA CS_STAT_INFO HN RMS: 0.955 ppm Count: 53 Average Difference: -0.494 +/- 0.825 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.533 121.533 118.570 2.963 RESID 2 (Q): C 179.954 179.954 174.428 5.526 RESID 2 (Q): CA 59.812 59.812 55.833 3.979 RESID 2 (Q): CB 30.353 30.353 29.680 0.673 RESID 3 (Y): N 121.931 121.931 122.541 -0.610 RESID 3 (Y): C 177.449 177.449 174.306 3.143 RESID 3 (Y): CA 58.391 58.391 59.227 -0.836 RESID 3 (Y): CB 40.712 40.712 37.956 2.756 RESID 4 (E): N 116.645 116.645 122.117 -5.472 RESID 4 (E): C 174.487 174.487 175.294 -0.807 RESID 4 (E): CA 55.358 55.358 54.562 0.796 RESID 4 (E): CB 33.976 33.976 32.649 1.327 RESID 5 (D): N 125.902 125.902 119.542 6.360 RESID 5 (D): C 175.591 175.591 176.858 -1.267 RESID 5 (D): CA 55.165 55.165 54.748 0.417 RESID 5 (D): CB 32.429 32.429 41.052 -8.623 RESID 6 (G): N 116.973 116.973 114.888 2.085 RESID 6 (G): C 173.425 173.425 174.601 -1.176 RESID 6 (G): CA 45.008 45.008 45.386 -0.378 RESID 7 (K): N 122.354 122.354 123.334 -0.980 RESID 7 (K): C 175.588 175.588 176.117 -0.529 RESID 7 (K): CA 57.110 57.110 57.032 0.078 RESID 7 (K): CB 32.253 32.253 32.528 -0.275 RESID 8 (Q): N 115.549 115.549 115.843 -0.294 RESID 8 (Q): C 174.189 174.189 174.379 -0.190 RESID 8 (Q): CA 59.511 59.511 56.316 3.195 RESID 8 (Q): CB 27.197 27.197 31.921 -4.724 RESID 9 (Y): N 111.793 111.793 112.084 -0.291 RESID 9 (Y): C 172.240 172.240 173.879 -1.639 RESID 9 (Y): CA 55.156 55.156 55.736 -0.580 RESID 9 (Y): CB 41.288 41.288 40.148 1.140 RESID 10 (T): N 111.789 111.789 117.378 -5.589 RESID 10 (T): C 174.550 174.550 175.036 -0.486 RESID 10 (T): CA 60.350 60.350 60.930 -0.580 RESID 10 (T): CB 71.600 71.600 69.757 1.843 RESID 11 (T): N 121.004 121.004 118.767 2.237 RESID 11 (T): C 175.409 175.409 174.240 1.169 RESID 11 (T): CA 62.856 62.856 61.989 0.867 RESID 11 (T): CB 69.720 69.720 69.723 -0.003 RESID 12 (L): N 129.283 129.283 123.651 5.632 RESID 12 (L): C 177.517 177.517 176.948 0.569 RESID 12 (L): CA 55.898 55.898 53.796 2.102 RESID 12 (L): CB 41.632 41.632 43.746 -2.114 RESID 13 (E): N 123.334 123.334 121.590 1.744 RESID 13 (E): C 176.812 176.812 176.579 0.233 RESID 13 (E): CA 58.583 58.583 58.137 0.446 RESID 13 (E): CB 29.911 29.911 29.847 0.064 RESID 14 (A): N 123.181 123.181 120.790 2.391 RESID 14 (A): C 179.173 179.173 174.854 4.319 RESID 14 (A): CA 55.061 55.061 49.939 5.122 RESID 14 (A): CB 32.877 32.877 32.961 -0.084 RESID 15 (W): C 179.425 179.425 175.265 4.160 RESID 15 (W): CA 58.960 58.960 56.785 2.175 RESID 15 (W): CB 29.529 29.529 30.323 -0.794 RESID 16 (L): N 118.671 118.671 119.986 -1.315 RESID 16 (L): C 178.461 178.461 176.285 2.176 RESID 16 (L): CA 58.246 58.246 53.328 4.918 RESID 16 (L): CB 41.369 41.369 44.584 -3.215 RESID 16 (L): H 9.180 9.180 8.227 0.953 RESID 17 (L): N 118.515 118.515 127.466 -8.951 RESID 17 (L): C 178.787 178.787 177.246 1.541 RESID 17 (L): CA 57.832 57.832 55.476 2.356 RESID 17 (L): CB 41.395 41.395 42.110 -0.715 RESID 18 (M): N 120.633 120.633 119.736 0.897 RESID 18 (M): C 180.469 180.469 175.271 5.198 RESID 18 (M): CA 60.277 60.277 55.387 4.890 RESID 19 (A): N 123.958 123.958 122.836 1.122 RESID 19 (A): C 178.210 178.210 175.037 3.173 RESID 19 (A): CA 55.468 55.468 51.594 3.874 RESID 19 (A): CB 17.865 17.865 17.885 -0.020 RESID 19 (A): H 9.398 9.398 8.261 1.137 RESID 20 (F): C 176.674 176.674 176.176 0.498 RESID 20 (F): CA 62.546 62.546 57.042 5.504 RESID 20 (F): CB 38.697 38.697 39.605 -0.909 RESID 21 (T): N 109.220 109.220 113.712 -4.492 RESID 21 (T): C 174.203 174.203 174.684 -0.481 RESID 21 (T): CA 66.052 66.052 65.176 0.876 RESID 21 (T): CB 68.956 68.956 69.189 -0.233 RESID 22 (A): N 123.662 123.662 117.576 6.086 RESID 22 (A): C 179.488 179.488 174.643 4.845 RESID 22 (A): CA 54.847 54.847 49.961 4.886 RESID 22 (A): CB 17.801 17.801 21.396 -3.595 RESID 23 (L): N 118.917 118.917 123.859 -4.942 RESID 23 (L): C 178.028 178.028 175.058 2.970 RESID 23 (L): CA 57.713 57.713 52.794 4.919 RESID 23 (L): CB 41.506 41.506 45.520 -4.014 RESID 23 (L): H 8.581 8.581 8.480 0.101 RESID 24 (A): N 119.931 119.931 123.711 -3.780 RESID 24 (A): C 180.617 180.617 176.388 4.229 RESID 24 (A): CA 55.350 55.350 50.230 5.120 RESID 24 (A): CB 17.583 17.583 21.205 -3.622 RESID 25 (L): N 119.691 119.691 124.948 -5.257 RESID 25 (L): C 178.752 178.752 174.941 3.811 RESID 25 (L): CA 58.078 58.078 54.532 3.546 RESID 25 (L): CB 43.597 43.597 42.516 1.081 RESID 25 (L): H 9.179 9.179 8.452 0.727 RESID 26 (E): N 119.651 119.651 120.705 -1.054 RESID 26 (E): C 179.334 179.334 173.622 5.712 RESID 26 (E): CA 59.584 59.584 53.593 5.990 RESID 26 (E): CB 27.202 27.202 32.135 -4.933 RESID 27 (L): N 119.661 119.661 118.034 1.627 RESID 27 (L): C 177.377 177.377 173.288 4.089 RESID 27 (L): CA 57.887 57.887 53.312 4.575 RESID 27 (L): CB 41.591 41.591 44.554 -2.963 RESID 27 (L): H 9.410 9.410 7.983 1.427 RESID 28 (T): N 118.484 118.484 115.669 2.815 RESID 28 (T): C 175.898 175.898 173.473 2.425 RESID 28 (T): CA 67.459 67.459 60.203 7.256 RESID 28 (T): CB 67.948 67.948 66.368 1.581 RESID 29 (A): N 122.643 122.643 117.282 5.361 RESID 29 (A): C 179.717 179.717 177.279 2.438 RESID 29 (A): CA 55.919 55.919 50.273 5.646 RESID 29 (A): CB 16.837 16.837 19.400 -2.563 RESID 29 (A): H 8.302 8.302 7.173 1.129 RESID 30 (L): N 117.408 117.408 123.421 -6.013 RESID 30 (L): C 178.143 178.143 175.445 2.698 RESID 30 (L): CA 57.384 57.384 57.459 -0.075 RESID 30 (L): CB 41.679 41.679 40.499 1.179 RESID 30 (L): H 8.412 8.412 8.999 -0.587 RESID 31 (W): C 179.053 179.053 176.246 2.807 RESID 31 (W): CA 59.005 59.005 58.411 0.594 RESID 31 (W): CB 28.142 28.142 28.837 -0.695 RESID 32 (F): N 119.195 119.195 123.271 -4.076 RESID 32 (F): C 177.770 177.770 177.073 0.697 RESID 32 (F): CA 61.557 61.557 60.398 1.159 RESID 32 (F): CB 38.384 38.384 38.534 -0.150 RESID 32 (F): H 9.374 9.374 8.328 1.046 RESID 33 (Q): C 177.477 177.477 177.628 -0.151 RESID 33 (Q): CA 56.613 56.613 58.227 -1.614 RESID 33 (Q): CB 29.433 29.433 27.629 1.804 RESID 34 (H): N 115.948 115.948 114.434 1.514 RESID 34 (H): C 175.548 175.548 177.374 -1.826 RESID 34 (H): CA 58.733 58.733 55.822 2.911 RESID 34 (H): CB 32.084 32.084 27.383 4.701 RESID 34 (H): H 9.621 9.621 7.538 2.083 RESID 35 (V): N 116.902 116.902 118.883 -1.981 RESID 35 (V): C 177.853 177.853 178.043 -0.190 RESID 35 (V): CA 64.075 64.075 64.486 -0.411 RESID 35 (V): CB 30.626 30.626 31.635 -1.009 RESID 36 (M): N 114.145 114.145 121.333 -7.188 RESID 36 (M): C 175.905 175.905 177.874 -1.969 RESID 36 (M): CA 60.013 60.013 61.679 -1.666 RESID 36 (M): CB 38.594 38.594 38.894 -0.300 RESID 36 (M): H 7.605 7.605 7.682 -0.077 RESID 37 (L): N 111.740 111.740 119.668 -7.928 RESID 37 (L): C 177.937 177.937 178.340 -0.403 RESID 37 (L): CA 58.356 58.356 59.441 -1.085 RESID 37 (L): CB 28.114 28.114 29.682 -1.568 RESID 37 (L): H 7.121 7.121 8.314 -1.193 RESID 38 (L): N 119.304 119.304 117.888 1.416 RESID 38 (L): C 176.457 176.457 177.984 -1.527 RESID 38 (L): CA 59.519 59.519 58.473 1.046 RESID 38 (L): CB 30.795 30.795 29.964 0.831 RESID 39 (K): N 121.418 121.418 120.019 1.399 RESID 39 (K): C 176.790 176.790 177.808 -1.018 RESID 39 (K): CA 57.471 57.471 59.041 -1.570 RESID 39 (K): CB 32.650 32.650 32.865 -0.215 RESID 39 (K): H 9.359 9.359 8.510 0.849 RESID 40 (P): N 114.948 114.948 119.389 -4.441 RESID 40 (P): C 176.162 176.162 175.894 0.268 RESID 40 (P): CA 60.451 60.451 61.980 -1.528 RESID 40 (P): CB 42.058 42.058 41.777 0.281 RESID 41 (H): N 120.229 120.229 115.594 4.635 RESID 42 (V): N 118.166 118.166 118.277 -0.111 RESID 42 (V): C 179.261 179.261 177.713 1.548 RESID 42 (V): CA 67.223 67.223 65.228 1.995 RESID 42 (V): CB 30.941 30.941 30.282 0.659 RESID 43 (L): N 115.946 115.946 119.047 -3.101 RESID 43 (L): C 178.293 178.293 177.686 0.607 RESID 43 (L): CA 57.129 57.129 56.916 0.213 RESID 43 (L): CB 41.030 41.030 41.654 -0.624 RESID 44 (C): N 115.006 115.006 117.414 -2.408 RESID 44 (C): C 177.484 177.484 175.008 2.476 RESID 44 (C): CA 59.760 59.760 60.873 -1.113 RESID 44 (C): CB 30.651 30.651 28.116 2.535 RESID 44 (C): H 7.683 7.683 8.292 -0.609 RESID 45 (I): N 119.384 119.384 119.884 -0.500 RESID 45 (I): C 179.575 179.575 178.277 1.298 RESID 45 (I): CA 62.068 62.068 63.228 -1.160 RESID 45 (I): CB 33.583 33.583 39.342 -5.759 RESID 46 (Y): N 120.126 120.126 121.535 -1.409 RESID 46 (Y): C 178.397 178.397 177.697 0.700 RESID 46 (Y): CA 59.129 59.129 62.819 -3.691 RESID 46 (Y): CB 35.347 35.347 38.253 -2.906 RESID 46 (Y): H 8.958 8.958 8.811 0.147 RESID 47 (E): N 121.779 121.779 118.687 3.092 RESID 47 (E): C 179.907 179.907 178.030 1.877 RESID 47 (E): CA 57.985 57.985 59.088 -1.103 RESID 47 (E): CB 27.290 27.290 29.198 -1.908 RESID 47 (E): H 9.681 9.681 8.325 1.356 RESID 48 (R): N 119.188 119.188 117.869 1.319 RESID 48 (R): C 181.638 181.638 176.669 4.969 RESID 48 (R): CA 60.299 60.299 58.462 1.837 RESID 48 (R): CB 30.167 30.167 30.593 -0.426 RESID 48 (R): H 9.213 9.213 8.115 1.098 RESID 49 (V): N 121.326 121.326 119.072 2.254 RESID 49 (V): C 177.326 177.326 174.456 2.870 RESID 49 (V): CA 66.624 66.624 61.738 4.886 RESID 49 (V): CB 31.280 31.280 33.166 -1.886 RESID 50 (A): N 122.955 122.955 123.237 -0.282 RESID 50 (A): C 179.594 179.594 175.622 3.972 RESID 50 (A): CA 55.902 55.902 49.309 6.593 RESID 50 (A): CB 16.623 16.623 17.396 -0.773 RESID 51 (L): C 177.990 177.990 177.382 0.608 RESID 51 (L): CA 57.285 57.285 55.019 2.266 RESID 51 (L): CB 41.369 41.369 42.767 -1.398 RESID 52 (F): N 122.707 122.707 119.471 3.236 RESID 52 (F): C 179.142 179.142 176.227 2.915 RESID 52 (F): CA 62.518 62.518 59.895 2.623 RESID 52 (F): CB 38.538 38.538 38.715 -0.177 RESID 52 (F): H 8.863 8.863 8.684 0.179 RESID 53 (G): N 110.801 110.801 105.388 5.413 RESID 53 (G): C 175.378 175.378 173.590 1.788 RESID 53 (G): CA 48.024 48.024 44.891 3.133 RESID 53 (G): H 9.027 9.027 8.103 0.924 RESID 54 (V): N 121.926 121.926 120.422 1.504 RESID 54 (V): C 177.035 177.035 176.381 0.654 RESID 54 (V): CA 67.448 67.448 62.768 4.680 RESID 54 (V): CB 31.246 31.246 32.869 -1.623 RESID 54 (V): H 7.948 7.948 7.804 0.144 RESID 55 (L): N 119.894 119.894 126.636 -6.742 RESID 55 (L): C 178.175 178.175 175.282 2.893 RESID 55 (L): CA 58.490 58.490 53.620 4.870 RESID 55 (L): CB 42.145 42.145 43.334 -1.189 RESID 55 (L): H 8.646 8.646 8.090 0.556 RESID 56 (G): N 106.262 106.262 110.201 -3.939 RESID 56 (G): C 174.618 174.618 173.781 0.837 RESID 56 (G): CA 47.533 47.533 44.930 2.603 RESID 57 (A): N 123.002 123.002 121.572 1.430 RESID 57 (A): C 178.688 178.688 176.257 2.431 RESID 57 (A): CA 55.548 55.548 50.314 5.234 RESID 57 (A): CB 18.065 18.065 22.006 -3.941 RESID 58 (A): N 118.866 118.866 124.217 -5.351 RESID 58 (A): C 179.348 179.348 176.110 3.238 RESID 58 (A): CA 54.763 54.763 52.467 2.296 RESID 58 (A): CB 17.898 17.898 22.203 -4.306 RESID 58 (A): H 8.674 8.674 8.562 0.112 RESID 59 (L): N 115.384 115.384 123.633 -8.249 RESID 59 (L): C 177.654 177.654 175.485 2.169 RESID 59 (L): CA 57.387 57.387 53.139 4.248 RESID 59 (L): CB 41.209 41.209 45.377 -4.168 RESID 60 (I): N 116.140 116.140 122.679 -6.539 RESID 60 (I): C 180.024 180.024 174.661 5.363 RESID 60 (I): CA 64.263 64.263 58.742 5.521 RESID 60 (I): CB 37.240 37.240 41.107 -3.867 RESID 61 (G): N 110.127 110.127 105.804 4.323 RESID 61 (G): C 173.716 173.716 173.051 0.665 RESID 61 (G): CA 45.617 45.617 41.846 3.771 RESID 61 (G): CB 34.334 34.334 35.407 -1.073 RESID 61 (G): H 9.046 9.046 7.261 1.785 RESID 62 (A): N 118.949 118.949 122.081 -3.132 RESID 62 (A): C 176.192 176.192 178.263 -2.071 RESID 62 (A): CA 53.268 53.268 52.304 0.964 RESID 62 (A): CB 19.138 19.138 19.070 0.068 RESID 62 (A): H 8.066 8.066 8.214 -0.148 RESID 63 (I): N 116.800 116.800 123.975 -7.175 RESID 63 (I): CA 66.739 66.739 61.928 4.811 RESID 63 (I): CB 37.947 37.947 37.540 0.407 RESID 64 (A): N 123.957 123.957 122.031 1.926 RESID 64 (A): CA 52.934 52.934 52.034 0.900 RESID 64 (A): CB 19.428 19.428 18.473 0.955 RESID 65 (P): N 128.226 128.226 136.108 -7.882 RESID 65 (P): CA 65.350 65.350 62.318 3.033 RESID 66 (K): N 116.618 116.618 123.090 -6.472 RESID 66 (K): C 177.500 177.500 176.304 1.196 RESID 66 (K): CA 56.547 56.547 56.331 0.216 RESID 67 (T): N 128.179 128.179 123.710 4.469 RESID 67 (T): C 177.906 177.906 177.994 -0.088 RESID 67 (T): CA 60.452 60.452 64.706 -4.253 RESID 67 (T): CB 69.948 69.948 68.794 1.153 RESID 68 (P): N 129.713 129.713 131.340 -1.627 RESID 68 (P): C 177.070 177.070 179.034 -1.964 RESID 68 (P): CA 63.315 63.315 65.703 -2.388 RESID 68 (P): CB 32.458 32.458 30.977 1.481 RESID 69 (L): N 121.517 121.517 120.116 1.401 RESID 69 (L): C 179.448 179.448 177.938 1.510 RESID 69 (L): CA 57.389 57.389 56.907 0.482 RESID 69 (L): H 8.882 8.882 8.177 0.705 RESID 70 (R): N 114.028 114.028 121.999 -7.971 RESID 70 (R): C 177.925 177.925 178.758 -0.833 RESID 70 (R): CA 58.429 58.429 58.852 -0.423 RESID 70 (R): CB 29.391 29.391 30.447 -1.056 RESID 70 (R): H 8.202 8.202 7.864 0.338 RESID 71 (Y): N 121.740 121.740 119.878 1.862 RESID 71 (Y): CA 57.374 57.374 60.463 -3.089 RESID 71 (Y): H 8.136 8.136 7.592 0.544 RESID 72 (V): N 118.416 118.416 120.928 -2.512 RESID 72 (V): C 177.702 177.702 177.266 0.436 RESID 72 (V): CA 66.098 66.098 65.669 0.429 RESID 72 (V): CB 31.343 31.343 31.758 -0.415 RESID 73 (A): N 120.283 120.283 122.107 -1.824 RESID 73 (A): C 179.763 179.763 179.385 0.378 RESID 73 (A): CA 55.785 55.785 56.568 -0.783 RESID 73 (A): CB 19.265 19.265 18.792 0.473 RESID 73 (A): H 9.015 9.015 8.248 0.767 RESID 74 (M): N 115.547 115.547 119.748 -4.201 RESID 74 (M): C 177.223 177.223 178.183 -0.960 RESID 74 (M): CA 61.023 61.023 58.076 2.947 RESID 74 (M): CB 33.777 33.777 31.720 2.057 RESID 74 (M): H 8.163 8.163 7.780 0.383 RESID 75 (V): N 118.690 118.690 122.637 -3.947 RESID 75 (V): C 177.166 177.166 177.816 -0.650 RESID 75 (V): CA 67.581 67.581 65.296 2.285 RESID 75 (V): CB 31.408 31.408 31.010 0.398 RESID 75 (V): H 7.554 7.554 8.017 -0.463 RESID 76 (I): N 118.959 118.959 119.396 -0.437 RESID 76 (I): C 178.680 178.680 177.466 1.214 RESID 76 (I): CA 65.839 65.839 64.311 1.528 RESID 76 (I): CB 38.414 38.414 38.228 0.186 RESID 77 (W): N 125.440 125.440 121.425 4.015 RESID 77 (W): C 177.153 177.153 178.235 -1.082 RESID 77 (W): CA 58.779 58.779 60.117 -1.338 RESID 77 (W): CB 30.494 30.494 28.946 1.548 RESID 77 (W): H 9.515 9.515 7.756 1.759 RESID 78 (L): N 118.968 118.968 118.300 0.668 RESID 78 (L): C 178.381 178.381 178.114 0.267 RESID 78 (L): CA 58.041 58.041 58.411 -0.370 RESID 78 (L): CB 43.807 43.807 41.509 2.298 RESID 78 (L): H 9.367 9.367 8.509 0.858 RESID 79 (Y): N 118.181 118.181 120.271 -2.090 RESID 79 (Y): C 176.777 176.777 177.513 -0.736 RESID 79 (Y): CA 62.849 62.849 61.328 1.521 RESID 79 (Y): CB 17.827 17.827 17.878 -0.051 RESID 80 (S): N 114.286 114.286 113.668 0.618 RESID 80 (S): C 175.943 175.943 176.827 -0.884 RESID 80 (S): CA 63.515 63.515 61.431 2.084 RESID 80 (S): CB 63.941 63.941 62.534 1.407 RESID 81 (A): N 121.070 121.070 121.909 -0.839 RESID 81 (A): C 178.208 178.208 179.153 -0.945 RESID 81 (A): CA 55.224 55.224 54.591 0.633 RESID 81 (A): CB 17.897 17.897 18.556 -0.659 RESID 82 (F): N 117.560 117.560 116.638 0.922 RESID 82 (F): C 176.975 176.975 177.535 -0.560 RESID 82 (F): CA 62.132 62.132 59.177 2.955 RESID 82 (F): CB 38.497 38.497 39.428 -0.931 RESID 83 (R): N 117.110 117.110 117.580 -0.470 RESID 83 (R): C 178.637 178.637 176.788 1.849 RESID 83 (R): CA 60.291 60.291 56.993 3.298 RESID 84 (G): N 105.915 105.915 111.858 -5.943 RESID 84 (G): C 177.091 177.091 174.777 2.314 RESID 84 (G): CA 46.128 46.128 44.549 1.579 RESID 84 (G): CB 31.652 31.652 30.939 0.713 RESID 85 (V): N 124.985 124.985 120.387 4.598 RESID 85 (V): C 176.387 176.387 178.030 -1.643 RESID 85 (V): CA 66.960 66.960 65.074 1.886 RESID 85 (V): CB 31.066 31.066 30.806 0.260 RESID 86 (Q): N 116.522 116.522 119.480 -2.958 RESID 86 (Q): C 179.586 179.586 178.155 1.431 RESID 86 (Q): CA 59.505 59.505 58.727 0.778 RESID 86 (Q): CB 28.762 28.762 28.104 0.658 RESID 87 (L): N 121.211 121.211 118.902 2.309 RESID 87 (L): C 178.396 178.396 178.187 0.209 RESID 87 (L): CA 57.847 57.847 56.881 0.966 RESID 87 (L): CB 41.924 41.924 42.380 -0.456 RESID 87 (L): H 8.955 8.955 7.771 1.184 RESID 88 (T): N 108.251 108.251 107.928 0.323 RESID 88 (T): C 180.013 180.013 175.104 4.909 RESID 88 (T): CA 65.112 65.112 60.768 4.344 RESID 88 (T): CB 68.805 68.805 67.967 0.838 RESID 88 (T): H 8.764 8.764 7.483 1.281 RESID 89 (Y): N 127.947 127.947 122.478 5.469 RESID 89 (Y): C 177.244 177.244 177.616 -0.372 RESID 89 (Y): CA 69.353 69.353 66.323 3.030 RESID 89 (Y): CB 69.631 69.631 68.705 0.926 RESID 89 (Y): H 9.868 9.868 7.428 2.440 RESID 90 (E): N 121.163 121.163 120.444 0.719 RESID 90 (E): C 178.671 178.671 176.787 1.884 RESID 90 (E): CA 69.346 69.346 66.571 2.775 RESID 90 (E): CB 28.903 28.903 28.587 0.316 RESID 90 (E): H 8.515 8.515 8.761 -0.246 RESID 91 (H): C 177.605 177.605 176.714 0.891 RESID 91 (H): CA 57.085 57.085 59.424 -2.339 RESID 91 (H): CB 34.128 34.128 29.339 4.789 RESID 92 (T): N 115.463 115.463 111.186 4.277 RESID 92 (T): C 176.189 176.189 175.966 0.223 RESID 92 (T): CA 67.058 67.058 65.060 1.998 RESID 92 (T): CB 68.564 68.564 68.152 0.412 RESID 92 (T): H 9.550 9.550 7.547 2.003 RESID 93 (M): N 117.153 117.153 119.337 -2.184 RESID 93 (M): C 176.972 176.972 178.134 -1.162 RESID 93 (M): CA 62.369 62.369 57.470 4.899 RESID 93 (M): CB 33.515 33.515 32.004 1.511 RESID 94 (L): N 117.981 117.981 120.013 -2.032 RESID 94 (L): C 180.455 180.455 179.215 1.240 RESID 94 (L): CA 57.489 57.489 57.461 0.028 RESID 94 (L): CB 41.432 41.432 41.576 -0.144 RESID 94 (L): H 8.497 8.497 8.917 -0.420 RESID 95 (Q): N 108.267 108.267 107.518 0.749 RESID 95 (Q): C 178.331 178.331 176.759 1.572 RESID 95 (Q): CA 57.604 57.604 57.208 0.396 RESID 96 (L): N 118.174 118.174 123.597 -5.423 RESID 96 (L): C 177.842 177.842 179.071 -1.229 RESID 96 (L): CA 57.747 57.747 59.773 -2.026 RESID 96 (L): CB 41.721 41.721 41.795 -0.074 RESID 97 (Y): N 117.359 117.359 118.894 -1.535 RESID 97 (Y): CA 57.581 57.581 60.816 -3.235 RESID 97 (Y): H 8.485 8.485 8.019 0.466 RESID 98 (P): N 130.765 130.765 133.447 -2.682 RESID 98 (P): C 177.255 177.255 177.978 -0.723 RESID 98 (P): CA 63.847 63.847 64.793 -0.946 RESID 98 (P): CB 34.331 34.331 33.134 1.197 RESID 99 (S): N 107.448 107.448 113.556 -6.108 RESID 99 (S): C 175.602 175.602 174.718 0.884 RESID 99 (S): CA 58.145 58.145 59.414 -1.269 RESID 99 (S): CB 64.506 64.506 63.496 1.010 RESID 100 (P): N 130.137 130.137 132.462 -2.325 RESID 100 (P): C 175.374 175.374 175.960 -0.586 RESID 100 (P): CA 57.323 57.323 56.792 0.531 RESID 100 (P): CB 25.642 25.642 26.898 -1.256 RESID 101 (F): N 106.084 106.084 109.715 -3.631 RESID 101 (F): C 174.992 174.992 175.073 -0.081 RESID 101 (F): CA 60.852 60.852 61.315 -0.463 RESID 101 (F): CB 68.768 68.768 69.041 -0.273 RESID 102 (A): N 120.614 120.614 118.939 1.675 RESID 102 (A): C 176.810 176.810 176.745 0.065 RESID 102 (A): CA 54.355 54.355 50.005 4.350 RESID 102 (A): CB 37.018 37.018 39.544 -2.526 RESID 102 (A): H 7.383 7.383 7.420 -0.037 RESID 103 (T): N 112.507 112.507 119.693 -7.186 RESID 103 (T): C 175.666 175.666 174.265 1.401 RESID 103 (T): CA 59.838 59.838 61.602 -1.764 RESID 103 (T): CB 67.623 67.623 69.720 -2.097 RESID 103 (T): H 9.278 9.278 9.309 -0.031 RESID 104 (C): N 122.754 122.754 119.916 2.838 RESID 104 (C): C 174.474 174.474 175.624 -1.150 RESID 104 (C): CA 64.988 64.988 56.985 8.003 RESID 104 (C): CB 42.988 42.988 30.930 12.058 RESID 104 (C): H 9.934 9.934 8.593 1.341 RESID 105 (D): N 121.350 121.350 122.714 -1.364 RESID 105 (D): C 180.866 180.866 179.823 1.043 RESID 105 (D): CA 55.287 55.287 55.324 -0.037 RESID 105 (D): CB 41.030 41.030 40.235 0.795 RESID 105 (D): H 8.153 8.153 9.230 -1.077 RESID 106 (S): N 116.173 116.173 113.949 2.224 RESID 106 (S): C 176.320 176.320 175.993 0.327 RESID 106 (S): CA 61.508 61.508 62.434 -0.926 RESID 106 (S): CB 62.253 62.253 62.891 -0.638 RESID 107 (D): N 120.364 120.364 122.449 -2.085 RESID 107 (D): C 179.072 179.072 178.432 0.640 RESID 107 (D): CA 57.042 57.042 56.835 0.207 RESID 107 (D): CB 42.412 42.412 40.023 2.389 RESID 108 (V): N 112.506 112.506 119.947 -7.441 RESID 108 (V): C 175.472 175.472 177.967 -2.495 RESID 108 (V): CA 61.483 61.483 65.892 -4.409 RESID 108 (V): CB 32.076 32.076 31.797 0.279 RESID 109 (R): N 112.150 112.150 119.590 -7.440 RESID 109 (R): C 177.635 177.635 178.295 -0.660 RESID 109 (R): CA 59.172 59.172 58.728 0.444 RESID 109 (R): CB 29.905 29.905 29.873 0.031 RESID 110 (F): N 116.511 116.511 120.631 -4.120 RESID 110 (F): C 179.316 179.316 178.418 0.898 RESID 110 (F): CA 58.681 58.681 61.587 -2.906 RESID 110 (F): CB 40.215 40.215 40.566 -0.351 RESID 111 (P): N 120.286 120.286 115.710 4.576 RESID 111 (P): C 179.304 179.304 177.511 1.793 RESID 111 (P): CA 65.848 65.848 65.959 -0.111 RESID 111 (P): CB 30.872 30.872 30.350 0.522 RESID 112 (E): N 120.494 120.494 119.675 0.819 RESID 112 (E): C 177.165 177.165 178.419 -1.254 RESID 112 (E): CA 62.047 62.047 62.432 -0.385 RESID 112 (E): CB 38.096 38.096 37.539 0.557 RESID 113 (W): N 111.820 111.820 120.394 -8.574 RESID 113 (W): C 182.291 182.291 178.121 4.170 RESID 113 (W): CA 53.381 53.381 59.810 -6.429 RESID 113 (W): CB 37.944 37.944 37.673 0.271 RESID 113 (W): H 9.706 9.706 7.506 2.200 RESID 114 (L): N 120.388 120.388 119.984 0.404 RESID 114 (L): C 176.327 176.327 176.826 -0.499 RESID 114 (L): CA 55.589 55.589 55.993 -0.404 RESID 114 (L): CB 41.351 41.351 41.889 -0.538 RESID 115 (P): N 120.917 120.917 119.264 1.653 RESID 115 (P): C 177.056 177.056 176.743 0.313 RESID 115 (P): CA 61.148 61.148 62.986 -1.838 RESID 115 (P): CB 30.280 30.280 31.472 -1.192 RESID 116 (L): N 105.688 105.688 105.175 0.513 RESID 116 (L): C 178.163 178.163 175.630 2.533 RESID 116 (L): CA 58.746 58.746 54.693 4.053 RESID 117 (D): N 116.302 116.302 119.243 -2.941 RESID 117 (D): C 177.528 177.528 175.628 1.900 RESID 117 (D): CA 61.019 61.019 58.455 2.564 RESID 117 (D): CB 41.252 41.252 42.028 -0.776 RESID 118 (K): N 118.983 118.983 127.162 -8.179 RESID 118 (K): C 179.230 179.230 177.833 1.397 RESID 118 (K): CA 56.847 56.847 56.808 0.039 RESID 118 (K): CB 32.664 32.664 33.940 -1.276 RESID 118 (K): H 7.538 7.538 8.422 -0.884 RESID 119 (W): N 113.575 113.575 112.443 1.132 RESID 119 (W): C 177.867 177.867 177.649 0.218 RESID 119 (W): CA 48.279 48.279 47.032 1.247 RESID 120 (V): N 113.149 113.149 120.243 -7.094 RESID 120 (V): C 180.058 180.058 178.926 1.132 RESID 120 (V): CA 58.651 58.651 64.662 -6.011 RESID 120 (V): CB 31.821 31.821 30.975 0.846 RESID 120 (V): H 8.936 8.936 8.626 0.310 RESID 121 (P): N 120.950 120.950 120.497 0.453 RESID 121 (P): C 178.888 178.888 179.338 -0.450 RESID 121 (P): CA 65.185 65.185 66.054 -0.869 RESID 121 (P): CB 31.781 31.781 31.316 0.465 RESID 122 (Q): N 116.304 116.304 119.540 -3.236 RESID 122 (Q): C 174.326 174.326 177.730 -3.404 RESID 122 (Q): CA 58.463 58.463 59.093 -0.630 RESID 122 (Q): CB 38.077 38.077 38.792 -0.716 RESID 122 (Q): H 9.809 9.809 7.954 1.855 RESID 123 (V): N 113.254 113.254 119.124 -5.870 RESID 123 (V): C 175.777 175.777 178.293 -2.516 RESID 123 (V): CA 61.689 61.689 65.736 -4.047 RESID 123 (V): CB 35.373 35.373 31.406 3.967 RESID 123 (V): H 8.219 8.219 8.223 -0.004 RESID 124 (F): N 112.242 112.242 118.705 -6.463 RESID 124 (F): C 172.759 172.759 177.609 -4.850 RESID 124 (F): CA 54.716 54.716 54.776 -0.061 RESID 124 (F): CB 39.318 39.318 38.513 0.805 RESID 125 (V): N 115.233 115.233 116.988 -1.755 RESID 125 (V): C 177.034 177.034 176.879 0.155 RESID 125 (V): CA 61.950 61.950 63.635 -1.685 RESID 125 (V): CB 33.376 33.376 31.307 2.069 RESID 125 (V): H 7.799 7.799 7.503 0.296 RESID 126 (A): N 130.709 130.709 122.227 8.482 RESID 126 (A): C 175.920 175.920 176.256 -0.336 RESID 126 (A): CA 54.493 54.493 53.125 1.368 RESID 126 (A): CB 17.215 17.215 18.799 -1.585 RESID 126 (A): H 9.014 9.014 7.348 1.666 RESID 127 (N): N 110.735 110.735 117.795 -7.060 RESID 127 (N): C 174.765 174.765 173.551 1.214 RESID 127 (N): CA 53.439 53.439 53.158 0.281 RESID 127 (N): CB 40.322 40.322 38.706 1.616 RESID 128 (S): N 116.473 116.473 117.883 -1.410 RESID 128 (S): C 180.211 180.211 174.265 5.946 RESID 128 (S): CA 59.245 59.245 56.723 2.522 RESID 128 (S): CB 65.657 65.657 64.048 1.609 RESID 129 (F): N 123.909 123.909 122.203 1.706 RESID 129 (F): C 178.812 178.812 177.467 1.345 RESID 129 (F): CA 61.696 61.696 60.488 1.208 RESID 129 (F): CB 38.085 38.085 38.092 -0.007 RESID 130 (V): N 120.105 120.105 117.459 2.646 RESID 130 (V): C 176.103 176.103 178.131 -2.028 RESID 130 (V): CA 67.485 67.485 65.728 1.757 RESID 130 (V): CB 30.323 30.323 30.692 -0.369 RESID 131 (V): N 120.839 120.839 121.185 -0.346 RESID 131 (V): C 177.627 177.627 178.337 -0.710 RESID 131 (V): CA 67.222 67.222 66.915 0.307 RESID 131 (V): CB 31.544 31.544 30.815 0.729 RESID 132 (K): N 120.348 120.348 120.009 0.339 RESID 132 (K): C 180.306 180.306 179.184 1.122 RESID 132 (K): CA 59.908 59.908 60.168 -0.260 RESID 132 (K): CB 31.975 31.975 32.284 -0.309 RESID 133 (S): N 115.295 115.295 116.341 -1.046 RESID 133 (S): C 176.530 176.530 176.566 -0.036 RESID 133 (S): CA 61.239 61.239 61.446 -0.207 RESID 133 (S): CB 62.124 62.124 62.491 -0.367 RESID 134 (L): N 123.953 123.953 123.894 0.059 RESID 134 (L): C 181.408 181.408 179.320 2.088 RESID 134 (L): CA 57.670 57.670 57.817 -0.147 RESID 134 (L): CB 44.198 44.198 41.449 2.749 RESID 135 (V): N 123.264 123.264 119.142 4.122 RESID 135 (V): C 177.105 177.105 178.129 -1.024 RESID 135 (V): CA 69.046 69.046 67.008 2.038 RESID 135 (V): CB 31.486 31.486 31.366 0.120 RESID 136 (A): N 121.161 121.161 120.815 0.346 RESID 136 (A): C 182.426 182.426 179.511 2.915 RESID 136 (A): CA 54.860 54.860 54.489 0.372 RESID 136 (A): CB 18.013 18.013 18.964 -0.951 RESID 137 (Q): N 120.951 120.951 119.731 1.220 RESID 137 (Q): CA 54.869 54.869 58.934 -4.065 RESID 138 (Q): N 118.674 118.674 121.003 -2.329 RESID 138 (Q): C 179.523 179.523 178.504 1.019 RESID 138 (Q): CA 59.125 59.125 59.867 -0.742 RESID 138 (Q): CB 29.586 29.586 28.637 0.949 RESID 139 (E): N 119.273 119.273 118.617 0.656 RESID 139 (E): CA 59.656 59.656 59.042 0.614 RESID 140 (K): C 177.845 177.845 178.801 -0.956 RESID 140 (K): CA 59.010 59.010 59.459 -0.449 RESID 140 (K): CB 29.843 29.843 32.417 -2.574 RESID 141 (A): N 119.796 119.796 121.087 -1.291 RESID 141 (A): C 180.881 180.881 179.534 1.347 RESID 141 (A): CA 54.711 54.711 55.298 -0.587 RESID 141 (A): CB 18.167 18.167 18.213 -0.046 RESID 142 (M): N 119.724 119.724 121.331 -1.607 RESID 142 (M): C 179.578 179.578 179.307 0.271 RESID 142 (M): CA 56.442 56.442 57.499 -1.058 RESID 142 (M): CB 18.436 18.436 18.148 0.288 RESID 143 (P): N 117.173 117.173 120.277 -3.104 RESID 143 (P): C 178.821 178.821 180.319 -1.498 RESID 143 (P): CA 63.254 63.254 65.404 -2.150 RESID 143 (P): CB 17.946 17.946 19.063 -1.117 RESID 144 (Q): N 120.660 120.660 120.798 -0.138 RESID 144 (Q): C 177.307 177.307 177.634 -0.327 RESID 144 (Q): CA 57.348 57.348 57.252 0.096 RESID 144 (Q): CB 40.145 40.145 41.049 -0.904 RESID 145 (W): N 120.795 120.795 113.115 7.680 RESID 145 (W): C 178.709 178.709 174.822 3.887 RESID 145 (W): CA 59.535 59.535 56.175 3.360 RESID 145 (W): CB 29.345 29.345 29.251 0.094 RESID 145 (W): H 8.386 8.386 7.453 0.933 RESID 146 (L): N 118.336 118.336 118.539 -0.203 RESID 146 (L): C 177.115 177.115 175.259 1.856 RESID 146 (L): CA 57.793 57.793 55.511 2.282 RESID 146 (L): CB 41.616 41.616 41.354 0.262 RESID 146 (L): H 9.033 9.033 7.395 1.638 RESID 147 (L): N 123.772 123.772 124.686 -0.914 RESID 147 (L): C 178.787 178.787 177.381 1.406 RESID 147 (L): CA 58.052 58.052 56.218 1.834 RESID 147 (L): CB 41.047 41.047 42.149 -1.102 RESID 147 (L): H 8.480 8.480 8.354 0.126 RESID 148 (G): N 104.457 104.457 106.079 -1.622 RESID 148 (G): C 174.667 174.667 174.062 0.605 RESID 148 (G): CA 48.102 48.102 46.067 2.035 RESID 148 (G): CB 31.985 31.985 27.876 4.109 RESID 149 (I): N 121.815 121.815 120.267 1.548 RESID 149 (I): C 177.725 177.725 173.749 3.976 RESID 149 (I): CA 65.997 65.997 60.971 5.026 RESID 150 (F): N 118.894 118.894 114.159 4.735 RESID 150 (F): C 178.929 178.929 172.701 6.228 RESID 150 (F): CA 63.591 63.591 54.066 9.525 RESID 150 (F): CB 38.417 38.417 40.905 -2.488 RESID 151 (I): C 177.347 177.347 174.419 2.928 RESID 151 (I): CA 66.478 66.478 59.650 6.828 RESID 151 (I): CB 37.302 37.302 38.894 -1.592 RESID 152 (A): N 122.855 122.855 124.228 -1.373 RESID 152 (A): C 179.165 179.165 175.352 3.813 RESID 152 (A): CA 56.272 56.272 51.643 4.629 RESID 152 (A): CB 17.993 17.993 21.565 -3.572 RESID 153 (Y): N 116.156 116.156 120.359 -4.203 RESID 153 (Y): C 179.682 179.682 174.244 5.438 RESID 153 (Y): CA 64.391 64.391 56.950 7.441 RESID 153 (Y): CB 39.553 39.553 39.200 0.353 RESID 153 (Y): H 8.680 8.680 8.516 0.164 RESID 154 (L): N 122.327 122.327 124.283 -1.956 RESID 154 (L): C 177.336 177.336 176.191 1.145 RESID 154 (L): CA 57.905 57.905 53.702 4.203 RESID 154 (L): CB 42.009 42.009 43.607 -1.598 RESID 155 (I): N 119.079 119.079 121.523 -2.444 RESID 155 (I): C 177.589 177.589 176.723 0.866 RESID 155 (I): CA 65.996 65.996 59.352 6.644 RESID 155 (I): CB 38.179 38.179 39.647 -1.468 RESID 156 (V): N 117.551 117.551 123.235 -5.684 RESID 156 (V): C 176.163 176.163 177.725 -1.562 RESID 156 (V): CA 67.664 67.664 63.502 4.162 RESID 156 (V): CB 31.694 31.694 30.418 1.276 RESID 157 (A): N 122.470 122.470 125.387 -2.917 RESID 157 (A): C 179.076 179.076 177.155 1.921 RESID 157 (A): CA 54.803 54.803 53.033 1.770 RESID 158 (V): N 116.045 116.045 121.336 -5.291 RESID 158 (V): C 177.491 177.491 175.387 2.104 RESID 158 (V): CA 67.160 67.160 62.697 4.463 RESID 158 (V): CB 31.331 31.331 32.475 -1.144 RESID 159 (L): N 116.776 116.776 116.838 -0.062 RESID 159 (L): C 178.312 178.312 176.214 2.098 RESID 159 (L): CA 57.443 57.443 52.222 5.221 RESID 159 (L): CB 41.567 41.567 43.448 -1.881 RESID 160 (V): N 118.890 118.890 120.353 -1.463 RESID 160 (V): C 177.508 177.508 173.911 3.597 RESID 160 (V): CA 67.366 67.366 60.895 6.471 RESID 160 (V): CB 31.106 31.106 34.879 -3.773 RESID 161 (V): N 118.360 118.360 122.944 -4.584 RESID 161 (V): C 176.607 176.607 175.771 0.836 RESID 161 (V): CA 67.614 67.614 61.993 5.621 RESID 161 (V): CB 31.646 31.646 33.269 -1.623 RESID 162 (I): C 176.885 176.885 175.797 1.088 RESID 162 (I): CA 63.409 63.409 61.560 1.849 RESID 162 (I): CB 39.685 39.685 38.550 1.135 RESID 163 (P): C 177.398 177.398 176.733 0.665 RESID 163 (P): CA 64.732 64.732 65.322 -0.590 RESID 163 (P): CB 32.493 32.493 31.771 0.722 RESID 164 (Q): N 114.777 114.777 113.010 1.767 RESID 164 (Q): C 177.218 177.218 176.918 0.300 RESID 164 (Q): CA 57.995 57.995 55.478 2.517 RESID 164 (Q): CB 28.038 28.038 28.387 -0.350 RESID 165 (G): N 107.175 107.175 110.203 -3.028 RESID 165 (G): C 173.642 173.642 174.768 -1.126 RESID 165 (G): CA 44.706 44.706 46.176 -1.470 RESID 166 (M): N 119.510 119.510 119.615 -0.105 RESID 166 (M): C 174.100 174.100 176.283 -2.183 RESID 166 (M): CA 54.578 54.578 56.438 -1.860 RESID 166 (M): CB 34.471 34.471 33.031 1.440 RESID 167 (D): N 121.066 121.066 120.429 0.637 RESID 167 (D): CA 54.435 54.435 55.801 -1.366 RESID 167 (D): CB 40.492 40.492 41.215 -0.723 RESID 168 (T): CA 61.175 61.175 61.018 0.157 RESID 168 (T): CB 68.956 68.956 67.550 1.406 RESID 169 (S): C 174.428 174.428 174.392 0.036 RESID 169 (S): CA 61.190 61.190 60.276 0.914 RESID 169 (S): CB 63.421 63.421 63.598 -0.177 RESID 170 (N): CA 52.129 52.129 52.788 -0.659 RESID 171 (M): C 177.729 177.729 178.179 -0.450 RESID 171 (M): CB 32.811 32.811 32.107 0.704 RESID 173 (V): CA 65.661 65.661 65.560 0.101 RESID 173 (V): CB 32.158 32.158 31.222 0.936 RESID 174 (F): N 121.584 121.584 121.236 0.348 RESID 174 (F): C 176.238 176.238 177.255 -1.017 RESID 174 (F): CA 61.804 61.804 60.802 1.002 RESID 175 (V): N 116.918 116.918 118.565 -1.647 RESID 175 (V): C 177.616 177.616 178.276 -0.660 RESID 175 (V): CA 66.956 66.956 66.954 0.002 RESID 175 (V): CB 31.906 31.906 31.110 0.796 RESID 176 (Q): N 116.676 116.676 118.833 -2.157 RESID 176 (Q): C 178.340 178.340 178.165 0.175 RESID 176 (Q): CA 58.807 58.807 58.514 0.293 RESID 176 (Q): CB 28.236 28.236 27.888 0.348 RESID 177 (Q): N 119.180 119.180 120.283 -1.103 RESID 177 (Q): C 179.958 179.958 178.336 1.622 RESID 177 (Q): CA 59.286 59.286 58.398 0.888 RESID 177 (Q): CB 28.165 28.165 28.263 -0.098 RESID 178 (Y): N 126.471 126.471 119.906 6.565 RESID 178 (Y): C 177.933 177.933 176.811 1.122 RESID 178 (Y): CA 61.885 61.885 60.036 1.849 RESID 178 (Y): CB 38.203 38.203 38.738 -0.535 RESID 179 (A): N 121.844 121.844 120.896 0.948 RESID 179 (A): C 179.685 179.685 178.965 0.720 RESID 179 (A): CA 55.382 55.382 54.166 1.216 RESID 179 (A): CB 18.371 18.371 18.659 -0.288 RESID 180 (D): N 118.657 118.657 118.011 0.646 RESID 180 (D): C 179.654 179.654 178.725 0.929 RESID 180 (D): CA 57.389 57.389 57.102 0.287 RESID 180 (D): CB 39.949 39.949 39.526 0.423 RESID 181 (T): N 120.217 120.217 111.138 9.079 RESID 181 (T): C 176.448 176.448 176.440 0.008 RESID 181 (T): CA 67.123 67.123 64.995 2.128 RESID 181 (T): CB 68.724 68.724 68.553 0.171 RESID 182 (V): N 121.541 121.541 121.839 -0.298 RESID 182 (V): C 177.396 177.396 177.331 0.065 RESID 182 (V): CA 67.577 67.577 66.124 1.453 RESID 182 (V): CB 30.626 30.626 31.550 -0.924 RESID 183 (K): N 120.981 120.981 119.796 1.185 RESID 183 (K): CA 54.826 54.826 59.239 -4.413 RESID 184 (Y): N 120.095 120.095 119.858 0.237 RESID 184 (Y): C 177.788 177.788 178.447 -0.659 RESID 184 (Y): CA 60.518 60.518 61.191 -0.673 RESID 185 (L): N 118.050 118.050 118.345 -0.295 RESID 185 (L): C 179.374 179.374 178.480 0.894 RESID 185 (L): CA 56.589 56.589 57.425 -0.836 RESID 185 (L): CB 42.204 42.204 41.721 0.483 RESID 186 (S): N 114.893 114.893 114.938 -0.045 RESID 186 (S): C 175.685 175.685 176.916 -1.231 RESID 186 (S): CA 61.778 61.778 61.033 0.745 RESID 186 (S): CB 62.664 62.664 63.020 -0.356 RESID 187 (E): N 119.305 119.305 118.821 0.484 RESID 187 (E): CA 56.096 56.096 54.403 1.693 RESID 187 (E): CB 30.228 30.228 29.812 0.416 N HA C CA CB H RESID 3 (Y): -0.610 ----- 3.143 -0.836 2.756 ----- RESID 4 (E): -5.472 ----- -0.807 0.796 1.327 ----- RESID 5 (D): 6.360 ----- -1.267 0.417 -8.623 ----- RESID 6 (G): 2.085 ----- -1.176 -0.378 ----- ----- RESID 7 (K): -0.980 ----- -0.529 0.078 -0.275 ----- RESID 8 (Q): -0.294 ----- -0.190 3.195 -4.724 ----- RESID 9 (Y): -0.291 ----- -1.639 -0.580 1.140 ----- RESID 10 (T): -5.589 ----- -0.486 -0.580 1.843 ----- RESID 11 (T): 2.237 ----- 1.169 0.867 -0.003 ----- RESID 12 (L): 5.632 ----- 0.569 2.102 -2.114 ----- RESID 13 (E): 1.744 ----- 0.233 0.446 0.064 ----- RESID 14 (A): 2.391 ----- 4.319 5.122 -0.084 ----- RESID 15 (W): ----- ----- 4.160 2.175 -0.794 ----- RESID 16 (L): -1.315 ----- 2.176 4.918 -3.215 0.953 RESID 17 (L): -8.951 ----- 1.541 2.356 -0.715 ----- RESID 18 (M): 0.897 ----- 5.198 4.890 ----- ----- RESID 19 (A): 1.122 ----- 3.173 3.874 -0.020 1.137 RESID 20 (F): ----- ----- 0.498 5.504 -0.909 ----- RESID 21 (T): -4.492 ----- -0.481 0.876 -0.233 ----- RESID 22 (A): 6.086 ----- 4.845 4.886 -3.595 ----- RESID 23 (L): -4.942 ----- 2.970 4.919 -4.014 0.101 RESID 24 (A): -3.780 ----- 4.229 5.120 -3.622 ----- RESID 25 (L): -5.257 ----- 3.811 3.546 1.081 0.727 RESID 26 (E): -1.054 ----- 5.712 5.990 -4.933 ----- RESID 27 (L): 1.627 ----- 4.089 4.575 -2.963 1.427 RESID 28 (T): 2.815 ----- 2.425 7.256 1.581 ----- RESID 29 (A): 5.361 ----- 2.438 5.646 -2.563 1.129 RESID 30 (L): -6.013 ----- 2.698 -0.075 1.179 -0.587 RESID 31 (W): ----- ----- 2.807 0.594 -0.695 ----- RESID 32 (F): -4.076 ----- 0.697 1.159 -0.150 1.046 RESID 33 (Q): ----- ----- -0.151 -1.614 1.804 ----- RESID 34 (H): 1.514 ----- -1.826 2.911 4.701 2.083 RESID 35 (V): -1.981 ----- -0.190 -0.411 -1.009 ----- RESID 36 (M): -7.188 ----- -1.969 -1.666 -0.300 -0.077 RESID 37 (L): -7.928 ----- -0.403 -1.085 -1.568 -1.193 RESID 38 (L): 1.416 ----- -1.527 1.046 0.831 ----- RESID 39 (K): 1.399 ----- -1.018 -1.570 -0.215 0.849 RESID 40 (P): -4.441 ----- 0.268 -1.528 0.281 ----- RESID 41 (H): 4.635 ----- ----- ----- ----- ----- RESID 42 (V): -0.111 ----- 1.548 1.995 0.659 ----- RESID 43 (L): -3.101 ----- 0.607 0.213 -0.624 ----- RESID 44 (C): -2.408 ----- 2.476 -1.113 2.535 -0.609 RESID 45 (I): -0.500 ----- 1.298 -1.160 -5.759 ----- RESID 46 (Y): -1.409 ----- 0.700 -3.691 -2.906 0.147 RESID 47 (E): 3.092 ----- 1.877 -1.103 -1.908 1.356 RESID 48 (R): 1.319 ----- 4.969 1.837 -0.426 1.098 RESID 49 (V): 2.254 ----- 2.870 4.886 -1.886 ----- RESID 50 (A): -0.282 ----- 3.972 6.593 -0.773 ----- RESID 51 (L): ----- ----- 0.608 2.266 -1.398 ----- RESID 52 (F): 3.236 ----- 2.915 2.623 -0.177 0.179 RESID 53 (G): 5.413 ----- 1.788 3.133 ----- 0.924 RESID 54 (V): 1.504 ----- 0.654 4.680 -1.623 0.144 RESID 55 (L): -6.742 ----- 2.893 4.870 -1.189 0.556 RESID 56 (G): -3.939 ----- 0.837 2.603 ----- ----- RESID 57 (A): 1.430 ----- 2.431 5.234 -3.941 ----- RESID 58 (A): -5.351 ----- 3.238 2.296 -4.306 0.112 RESID 59 (L): -8.249 ----- 2.169 4.248 -4.168 ----- RESID 60 (I): -6.539 ----- 5.363 5.521 -3.867 ----- RESID 61 (G): 4.323 ----- 0.665 3.771 -1.073 1.785 RESID 62 (A): -3.132 ----- -2.071 0.964 0.068 -0.148 RESID 63 (I): -7.175 ----- ----- 4.811 0.407 ----- RESID 64 (A): 1.926 ----- ----- 0.900 0.955 ----- RESID 65 (P): -7.882 ----- ----- 3.033 ----- ----- RESID 66 (K): -6.472 ----- 1.196 0.216 ----- ----- RESID 67 (T): 4.469 ----- -0.088 -4.253 1.153 ----- RESID 68 (P): -1.627 ----- -1.964 -2.388 1.481 ----- RESID 69 (L): 1.401 ----- 1.510 0.482 ----- 0.705 RESID 70 (R): -7.971 ----- -0.833 -0.423 -1.056 0.338 RESID 71 (Y): 1.862 ----- ----- -3.089 ----- 0.544 RESID 72 (V): -2.512 ----- 0.436 0.429 -0.415 ----- RESID 73 (A): -1.824 ----- 0.378 -0.783 0.473 0.767 RESID 74 (M): -4.201 ----- -0.960 2.947 2.057 0.383 RESID 75 (V): -3.947 ----- -0.650 2.285 0.398 -0.463 RESID 76 (I): -0.437 ----- 1.214 1.528 0.186 ----- RESID 77 (W): 4.015 ----- -1.082 -1.338 1.548 1.759 RESID 78 (L): 0.668 ----- 0.267 -0.370 2.298 0.858 RESID 79 (Y): -2.090 ----- -0.736 1.521 -0.051 ----- RESID 80 (S): 0.618 ----- -0.884 2.084 1.407 ----- RESID 81 (A): -0.839 ----- -0.945 0.633 -0.659 ----- RESID 82 (F): 0.922 ----- -0.560 2.955 -0.931 ----- RESID 83 (R): -0.470 ----- 1.849 3.298 ----- ----- RESID 84 (G): -5.943 ----- 2.314 1.579 0.713 ----- RESID 85 (V): 4.598 ----- -1.643 1.886 0.260 ----- RESID 86 (Q): -2.958 ----- 1.431 0.778 0.658 ----- RESID 87 (L): 2.309 ----- 0.209 0.966 -0.456 1.184 RESID 88 (T): 0.323 ----- 4.909 4.344 0.838 1.281 RESID 89 (Y): 5.469 ----- -0.372 3.030 0.926 2.440 RESID 90 (E): 0.719 ----- 1.884 2.775 0.316 -0.246 RESID 91 (H): ----- ----- 0.891 -2.339 4.789 ----- RESID 92 (T): 4.277 ----- 0.223 1.998 0.412 2.003 RESID 93 (M): -2.184 ----- -1.162 4.899 1.511 ----- RESID 94 (L): -2.032 ----- 1.240 0.028 -0.144 -0.420 RESID 95 (Q): 0.749 ----- 1.572 0.396 ----- ----- RESID 96 (L): -5.423 ----- -1.229 -2.026 -0.074 ----- RESID 97 (Y): -1.535 ----- ----- -3.235 ----- 0.466 RESID 98 (P): -2.682 ----- -0.723 -0.946 1.197 ----- RESID 99 (S): -6.108 ----- 0.884 -1.269 1.010 ----- RESID 100 (P): -2.325 ----- -0.586 0.531 -1.256 ----- RESID 101 (F): -3.631 ----- -0.081 -0.463 -0.273 ----- RESID 102 (A): 1.675 ----- 0.065 4.350 -2.526 -0.037 RESID 103 (T): -7.186 ----- 1.401 -1.764 -2.097 -0.031 RESID 104 (C): 2.838 ----- -1.150 8.003 12.058 1.341 RESID 105 (D): -1.364 ----- 1.043 -0.037 0.795 -1.077 RESID 106 (S): 2.224 ----- 0.327 -0.926 -0.638 ----- RESID 107 (D): -2.085 ----- 0.640 0.207 2.389 ----- RESID 108 (V): -7.441 ----- -2.495 -4.409 0.279 ----- RESID 109 (R): -7.440 ----- -0.660 0.444 0.031 ----- RESID 110 (F): -4.120 ----- 0.898 -2.906 -0.351 ----- RESID 111 (P): 4.576 ----- 1.793 -0.111 0.522 ----- RESID 112 (E): 0.819 ----- -1.254 -0.385 0.557 ----- RESID 113 (W): -8.574 ----- 4.170 -6.429 0.271 2.200 RESID 114 (L): 0.404 ----- -0.499 -0.404 -0.538 ----- RESID 115 (P): 1.653 ----- 0.313 -1.838 -1.192 ----- RESID 116 (L): 0.513 ----- 2.533 4.053 ----- ----- RESID 117 (D): -2.941 ----- 1.900 2.564 -0.776 ----- RESID 118 (K): -8.179 ----- 1.397 0.039 -1.276 -0.884 RESID 119 (W): 1.132 ----- 0.218 1.247 ----- ----- RESID 120 (V): -7.094 ----- 1.132 -6.011 0.846 0.310 RESID 121 (P): 0.453 ----- -0.450 -0.869 0.465 ----- RESID 122 (Q): -3.236 ----- -3.404 -0.630 -0.716 1.855 RESID 123 (V): -5.870 ----- -2.516 -4.047 3.967 -0.004 RESID 124 (F): -6.463 ----- -4.850 -0.061 0.805 ----- RESID 125 (V): -1.755 ----- 0.155 -1.685 2.069 0.296 RESID 126 (A): 8.482 ----- -0.336 1.368 -1.585 1.666 RESID 127 (N): -7.060 ----- 1.214 0.281 1.616 ----- RESID 128 (S): -1.410 ----- 5.946 2.522 1.609 ----- RESID 129 (F): 1.706 ----- 1.345 1.208 -0.007 ----- RESID 130 (V): 2.646 ----- -2.028 1.757 -0.369 ----- RESID 131 (V): -0.346 ----- -0.710 0.307 0.729 ----- RESID 132 (K): 0.339 ----- 1.122 -0.260 -0.309 ----- RESID 133 (S): -1.046 ----- -0.036 -0.207 -0.367 ----- RESID 134 (L): 0.059 ----- 2.088 -0.147 2.749 ----- RESID 135 (V): 4.122 ----- -1.024 2.038 0.120 ----- RESID 136 (A): 0.346 ----- 2.915 0.372 -0.951 ----- RESID 137 (Q): 1.220 ----- ----- -4.065 ----- ----- RESID 138 (Q): -2.329 ----- 1.019 -0.742 0.949 ----- RESID 139 (E): 0.656 ----- ----- 0.614 ----- ----- RESID 140 (K): ----- ----- -0.956 -0.449 -2.574 ----- RESID 141 (A): -1.291 ----- 1.347 -0.587 -0.046 ----- RESID 142 (M): -1.607 ----- 0.271 -1.058 0.288 ----- RESID 143 (P): -3.104 ----- -1.498 -2.150 -1.117 ----- RESID 144 (Q): -0.138 ----- -0.327 0.096 -0.904 ----- RESID 145 (W): 7.680 ----- 3.887 3.360 0.094 0.933 RESID 146 (L): -0.203 ----- 1.856 2.282 0.262 1.638 RESID 147 (L): -0.914 ----- 1.406 1.834 -1.102 0.126 RESID 148 (G): -1.622 ----- 0.605 2.035 4.109 ----- RESID 149 (I): 1.548 ----- 3.976 5.026 ----- ----- RESID 150 (F): 4.735 ----- 6.228 9.525 -2.488 ----- RESID 151 (I): ----- ----- 2.928 6.828 -1.592 ----- RESID 152 (A): -1.373 ----- 3.813 4.629 -3.572 ----- RESID 153 (Y): -4.203 ----- 5.438 7.441 0.353 0.164 RESID 154 (L): -1.956 ----- 1.145 4.203 -1.598 ----- RESID 155 (I): -2.444 ----- 0.866 6.644 -1.468 ----- RESID 156 (V): -5.684 ----- -1.562 4.162 1.276 ----- RESID 157 (A): -2.917 ----- 1.921 1.770 ----- ----- RESID 158 (V): -5.291 ----- 2.104 4.463 -1.144 ----- RESID 159 (L): -0.062 ----- 2.098 5.221 -1.881 ----- RESID 160 (V): -1.463 ----- 3.597 6.471 -3.773 ----- RESID 161 (V): -4.584 ----- 0.836 5.621 -1.623 ----- RESID 162 (I): ----- ----- 1.088 1.849 1.135 ----- RESID 163 (P): ----- ----- 0.665 -0.590 0.722 ----- RESID 164 (Q): 1.767 ----- 0.300 2.517 -0.350 ----- RESID 165 (G): -3.028 ----- -1.126 -1.470 ----- ----- RESID 166 (M): -0.105 ----- -2.183 -1.860 1.440 ----- RESID 167 (D): 0.637 ----- ----- -1.366 -0.723 ----- RESID 168 (T): ----- ----- ----- 0.157 1.406 ----- RESID 169 (S): ----- ----- 0.036 0.914 -0.177 ----- RESID 170 (N): ----- ----- ----- -0.659 ----- ----- RESID 171 (M): ----- ----- -0.450 ----- 0.704 ----- RESID 173 (V): ----- ----- ----- 0.101 0.936 ----- RESID 174 (F): 0.348 ----- -1.017 1.002 ----- ----- RESID 175 (V): -1.647 ----- -0.660 0.002 0.796 ----- RESID 176 (Q): -2.157 ----- 0.175 0.293 0.348 ----- RESID 177 (Q): -1.103 ----- 1.622 0.888 -0.098 ----- RESID 178 (Y): 6.565 ----- 1.122 1.849 -0.535 ----- RESID 179 (A): 0.948 ----- 0.720 1.216 -0.288 ----- RESID 180 (D): 0.646 ----- 0.929 0.287 0.423 ----- RESID 181 (T): 9.079 ----- 0.008 2.128 0.171 ----- RESID 182 (V): -0.298 ----- 0.065 1.453 -0.924 ----- RESID 183 (K): 1.185 ----- ----- -4.413 ----- ----- RESID 184 (Y): 0.237 ----- -0.659 -0.673 ----- ----- RESID 185 (L): -0.295 ----- 0.894 -0.836 0.483 ----- RESID 186 (S): -0.045 ----- -1.231 0.745 -0.356 ----- RESID 187 (E): 0.484 ----- ----- 1.693 0.416 ----- DATA CS_STAT_INFO N RMS: 3.979 ppm Count: 260 Average Difference: 0.497 +/- 3.956 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.927 ppm Count: 265 Average Difference: -0.620 +/- 1.828 ppm DATA CS_STAT_INFO CA RMS: 2.700 ppm Count: 291 Average Difference: -0.945 +/- 2.534 ppm DATA CS_STAT_INFO CB RMS: 2.043 ppm Count: 244 Average Difference: -0.030 +/- 2.047 ppm DATA CS_STAT_INFO HN RMS: 1.060 ppm Count: 53 Average Difference: -0.627 +/- 0.863 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.533 121.533 121.050 0.483 RESID 2 (Q): C 179.954 179.954 174.293 5.661 RESID 2 (Q): CA 59.812 59.812 56.102 3.710 RESID 2 (Q): CB 30.353 30.353 28.511 1.842 RESID 3 (Y): N 121.931 121.931 124.996 -3.065 RESID 3 (Y): C 177.449 177.449 173.592 3.857 RESID 3 (Y): CA 58.391 58.391 58.357 0.034 RESID 3 (Y): CB 40.712 40.712 39.261 1.451 RESID 4 (E): N 116.645 116.645 122.082 -5.437 RESID 4 (E): C 174.487 174.487 174.995 -0.508 RESID 4 (E): CA 55.358 55.358 54.531 0.828 RESID 4 (E): CB 33.976 33.976 32.692 1.284 RESID 5 (D): N 125.902 125.902 120.187 5.715 RESID 5 (D): C 175.591 175.591 177.128 -1.537 RESID 5 (D): CA 55.165 55.165 55.722 -0.557 RESID 5 (D): CB 32.429 32.429 41.025 -8.596 RESID 6 (G): N 116.973 116.973 113.992 2.981 RESID 6 (G): C 173.425 173.425 174.102 -0.677 RESID 6 (G): CA 45.008 45.008 45.398 -0.390 RESID 7 (K): N 122.354 122.354 121.064 1.290 RESID 7 (K): C 175.588 175.588 175.600 -0.012 RESID 7 (K): CA 57.110 57.110 54.980 2.130 RESID 7 (K): CB 32.253 32.253 33.347 -1.094 RESID 8 (Q): N 115.549 115.549 115.998 -0.449 RESID 8 (Q): C 174.189 174.189 174.068 0.121 RESID 8 (Q): CA 59.511 59.511 56.381 3.130 RESID 8 (Q): CB 27.197 27.197 31.110 -3.913 RESID 9 (Y): N 111.793 111.793 115.625 -3.832 RESID 9 (Y): C 172.240 172.240 174.138 -1.898 RESID 9 (Y): CA 55.156 55.156 55.505 -0.349 RESID 9 (Y): CB 41.288 41.288 41.077 0.211 RESID 10 (T): N 111.789 111.789 113.954 -2.165 RESID 10 (T): C 174.550 174.550 174.740 -0.190 RESID 10 (T): CA 60.350 60.350 60.354 -0.004 RESID 10 (T): CB 71.600 71.600 70.721 0.879 RESID 11 (T): N 121.004 121.004 119.650 1.354 RESID 11 (T): C 175.409 175.409 174.091 1.318 RESID 11 (T): CA 62.856 62.856 62.466 0.390 RESID 11 (T): CB 69.720 69.720 69.636 0.084 RESID 12 (L): N 129.283 129.283 121.561 7.722 RESID 12 (L): C 177.517 177.517 176.813 0.704 RESID 12 (L): CA 55.898 55.898 53.748 2.150 RESID 12 (L): CB 41.632 41.632 43.305 -1.673 RESID 13 (E): N 123.334 123.334 119.655 3.679 RESID 13 (E): C 176.812 176.812 175.521 1.291 RESID 13 (E): CA 58.583 58.583 56.418 2.165 RESID 13 (E): CB 29.911 29.911 30.034 -0.123 RESID 14 (A): N 123.181 123.181 123.288 -0.107 RESID 14 (A): C 179.173 179.173 174.535 4.638 RESID 14 (A): CA 55.061 55.061 50.499 4.562 RESID 14 (A): CB 32.877 32.877 32.593 0.284 RESID 15 (W): C 179.425 179.425 174.900 4.525 RESID 15 (W): CA 58.960 58.960 56.741 2.219 RESID 15 (W): CB 29.529 29.529 30.744 -1.215 RESID 16 (L): N 118.671 118.671 121.874 -3.203 RESID 16 (L): C 178.461 178.461 176.682 1.779 RESID 16 (L): CA 58.246 58.246 53.981 4.264 RESID 16 (L): CB 41.369 41.369 44.365 -2.996 RESID 16 (L): H 9.180 9.180 8.171 1.009 RESID 17 (L): N 118.515 118.515 128.206 -9.691 RESID 17 (L): C 178.787 178.787 177.274 1.513 RESID 17 (L): CA 57.832 57.832 55.913 1.919 RESID 17 (L): CB 41.395 41.395 42.503 -1.108 RESID 18 (M): N 120.633 120.633 119.738 0.895 RESID 18 (M): C 180.469 180.469 175.581 4.888 RESID 18 (M): CA 60.277 60.277 54.776 5.501 RESID 19 (A): N 123.958 123.958 128.198 -4.240 RESID 19 (A): C 178.210 178.210 175.858 2.352 RESID 19 (A): CA 55.468 55.468 51.284 4.184 RESID 19 (A): CB 17.865 17.865 18.314 -0.449 RESID 19 (A): H 9.398 9.398 8.225 1.173 RESID 20 (F): C 176.674 176.674 176.275 0.399 RESID 20 (F): CA 62.546 62.546 58.213 4.333 RESID 20 (F): CB 38.697 38.697 39.668 -0.971 RESID 21 (T): N 109.220 109.220 113.477 -4.257 RESID 21 (T): C 174.203 174.203 174.520 -0.317 RESID 21 (T): CA 66.052 66.052 64.221 1.831 RESID 21 (T): CB 68.956 68.956 69.300 -0.344 RESID 22 (A): N 123.662 123.662 119.500 4.162 RESID 22 (A): C 179.488 179.488 174.633 4.855 RESID 22 (A): CA 54.847 54.847 51.382 3.465 RESID 22 (A): CB 17.801 17.801 20.539 -2.738 RESID 23 (L): N 118.917 118.917 129.512 -10.595 RESID 23 (L): C 178.028 178.028 174.329 3.699 RESID 23 (L): CA 57.713 57.713 52.250 5.463 RESID 23 (L): CB 41.506 41.506 45.471 -3.965 RESID 23 (L): H 8.581 8.581 8.635 -0.054 RESID 24 (A): N 119.931 119.931 125.552 -5.621 RESID 24 (A): C 180.617 180.617 175.942 4.675 RESID 24 (A): CA 55.350 55.350 49.795 5.555 RESID 24 (A): CB 17.583 17.583 22.539 -4.956 RESID 25 (L): N 119.691 119.691 126.992 -7.301 RESID 25 (L): C 178.752 178.752 175.254 3.498 RESID 25 (L): CA 58.078 58.078 53.131 4.947 RESID 25 (L): CB 43.597 43.597 42.780 0.817 RESID 25 (L): H 9.179 9.179 9.073 0.106 RESID 26 (E): N 119.651 119.651 122.311 -2.660 RESID 26 (E): C 179.334 179.334 173.972 5.362 RESID 26 (E): CA 59.584 59.584 54.187 5.397 RESID 26 (E): CB 27.202 27.202 32.368 -5.166 RESID 27 (L): N 119.661 119.661 117.808 1.853 RESID 27 (L): C 177.377 177.377 172.341 5.036 RESID 27 (L): CA 57.887 57.887 53.057 4.830 RESID 27 (L): CB 41.591 41.591 44.767 -3.176 RESID 27 (L): H 9.410 9.410 8.294 1.116 RESID 28 (T): N 118.484 118.484 113.101 5.383 RESID 28 (T): C 175.898 175.898 173.336 2.562 RESID 28 (T): CA 67.459 67.459 60.759 6.700 RESID 28 (T): CB 67.948 67.948 69.020 -1.072 RESID 29 (A): N 122.643 122.643 122.894 -0.251 RESID 29 (A): C 179.717 179.717 177.029 2.688 RESID 29 (A): CA 55.919 55.919 51.599 4.320 RESID 29 (A): CB 16.837 16.837 20.796 -3.959 RESID 29 (A): H 8.302 8.302 7.648 0.654 RESID 30 (L): N 117.408 117.408 124.800 -7.392 RESID 30 (L): C 178.143 178.143 175.052 3.091 RESID 30 (L): CA 57.384 57.384 54.271 3.113 RESID 30 (L): CB 41.679 41.679 40.596 1.083 RESID 30 (L): H 8.412 8.412 8.758 -0.346 RESID 31 (W): C 179.053 179.053 176.647 2.406 RESID 31 (W): CA 59.005 59.005 57.290 1.715 RESID 31 (W): CB 28.142 28.142 30.028 -1.886 RESID 32 (F): N 119.195 119.195 126.440 -7.245 RESID 32 (F): C 177.770 177.770 177.083 0.687 RESID 32 (F): CA 61.557 61.557 59.233 2.324 RESID 32 (F): CB 38.384 38.384 38.353 0.031 RESID 32 (F): H 9.374 9.374 8.919 0.455 RESID 33 (Q): C 177.477 177.477 177.104 0.373 RESID 33 (Q): CA 56.613 56.613 58.419 -1.806 RESID 33 (Q): CB 29.433 29.433 27.656 1.777 RESID 34 (H): N 115.948 115.948 118.364 -2.416 RESID 34 (H): C 175.548 175.548 176.235 -0.687 RESID 34 (H): CA 58.733 58.733 59.155 -0.422 RESID 34 (H): CB 32.084 32.084 29.214 2.870 RESID 34 (H): H 9.621 9.621 7.735 1.886 RESID 35 (V): N 116.902 116.902 118.484 -1.582 RESID 35 (V): C 177.853 177.853 177.788 0.065 RESID 35 (V): CA 64.075 64.075 64.314 -0.239 RESID 35 (V): CB 30.626 30.626 30.851 -0.225 RESID 36 (M): N 114.145 114.145 121.681 -7.536 RESID 36 (M): C 175.905 175.905 177.448 -1.543 RESID 36 (M): CA 60.013 60.013 60.864 -0.851 RESID 36 (M): CB 38.594 38.594 37.911 0.683 RESID 36 (M): H 7.605 7.605 7.492 0.113 RESID 37 (L): N 111.740 111.740 118.568 -6.828 RESID 37 (L): C 177.937 177.937 178.161 -0.224 RESID 37 (L): CA 58.356 58.356 58.517 -0.161 RESID 37 (L): CB 28.114 28.114 28.683 -0.569 RESID 37 (L): H 7.121 7.121 7.633 -0.512 RESID 38 (L): N 119.304 119.304 116.625 2.679 RESID 38 (L): C 176.457 176.457 178.005 -1.548 RESID 38 (L): CA 59.519 59.519 57.175 2.344 RESID 38 (L): CB 30.795 30.795 30.939 -0.144 RESID 39 (K): N 121.418 121.418 119.407 2.011 RESID 39 (K): C 176.790 176.790 178.068 -1.278 RESID 39 (K): CA 57.471 57.471 59.766 -2.295 RESID 39 (K): CB 32.650 32.650 31.847 0.803 RESID 39 (K): H 9.359 9.359 7.215 2.144 RESID 40 (P): N 114.948 114.948 116.942 -1.994 RESID 40 (P): C 176.162 176.162 176.417 -0.255 RESID 40 (P): CA 60.451 60.451 63.424 -2.973 RESID 40 (P): CB 42.058 42.058 42.630 -0.572 RESID 41 (H): N 120.229 120.229 113.143 7.086 RESID 42 (V): N 118.166 118.166 118.914 -0.748 RESID 42 (V): C 179.261 179.261 177.653 1.608 RESID 42 (V): CA 67.223 67.223 66.590 0.633 RESID 42 (V): CB 30.941 30.941 31.672 -0.731 RESID 43 (L): N 115.946 115.946 122.040 -6.094 RESID 43 (L): C 178.293 178.293 178.812 -0.519 RESID 43 (L): CA 57.129 57.129 59.075 -1.946 RESID 43 (L): CB 41.030 41.030 41.463 -0.433 RESID 44 (C): N 115.006 115.006 121.960 -6.954 RESID 44 (C): C 177.484 177.484 177.077 0.407 RESID 44 (C): CA 59.760 59.760 63.279 -3.519 RESID 44 (C): CB 30.651 30.651 27.560 3.091 RESID 44 (C): H 7.683 7.683 8.276 -0.593 RESID 45 (I): N 119.384 119.384 120.206 -0.822 RESID 45 (I): C 179.575 179.575 178.396 1.179 RESID 45 (I): CA 62.068 62.068 64.255 -2.187 RESID 45 (I): CB 33.583 33.583 38.424 -4.841 RESID 46 (Y): N 120.126 120.126 120.894 -0.768 RESID 46 (Y): C 178.397 178.397 178.098 0.299 RESID 46 (Y): CA 59.129 59.129 62.478 -3.349 RESID 46 (Y): CB 35.347 35.347 38.583 -3.236 RESID 46 (Y): H 8.958 8.958 8.456 0.502 RESID 47 (E): N 121.779 121.779 119.587 2.192 RESID 47 (E): C 179.907 179.907 178.506 1.401 RESID 47 (E): CA 57.985 57.985 59.262 -1.277 RESID 47 (E): CB 27.290 27.290 29.466 -2.176 RESID 47 (E): H 9.681 9.681 8.244 1.437 RESID 48 (R): N 119.188 119.188 116.749 2.439 RESID 48 (R): C 181.638 181.638 176.827 4.811 RESID 48 (R): CA 60.299 60.299 57.840 2.459 RESID 48 (R): CB 30.167 30.167 30.785 -0.618 RESID 48 (R): H 9.213 9.213 7.792 1.421 RESID 49 (V): N 121.326 121.326 118.647 2.679 RESID 49 (V): C 177.326 177.326 173.983 3.343 RESID 49 (V): CA 66.624 66.624 61.876 4.748 RESID 49 (V): CB 31.280 31.280 33.473 -2.193 RESID 50 (A): N 122.955 122.955 120.441 2.514 RESID 50 (A): C 179.594 179.594 174.602 4.992 RESID 50 (A): CA 55.902 55.902 50.116 5.786 RESID 50 (A): CB 16.623 16.623 18.141 -1.518 RESID 51 (L): C 177.990 177.990 175.791 2.199 RESID 51 (L): CA 57.285 57.285 55.112 2.173 RESID 51 (L): CB 41.369 41.369 41.860 -0.491 RESID 52 (F): N 122.707 122.707 126.777 -4.070 RESID 52 (F): C 179.142 179.142 176.744 2.398 RESID 52 (F): CA 62.518 62.518 59.302 3.216 RESID 52 (F): CB 38.538 38.538 38.995 -0.457 RESID 52 (F): H 8.863 8.863 8.194 0.669 RESID 53 (G): N 110.801 110.801 111.386 -0.585 RESID 53 (G): C 175.378 175.378 173.337 2.041 RESID 53 (G): CA 48.024 48.024 44.936 3.088 RESID 53 (G): H 9.027 9.027 8.682 0.345 RESID 54 (V): N 121.926 121.926 117.843 4.083 RESID 54 (V): C 177.035 177.035 175.091 1.944 RESID 54 (V): CA 67.448 67.448 60.660 6.788 RESID 54 (V): CB 31.246 31.246 33.383 -2.137 RESID 54 (V): H 7.948 7.948 7.781 0.167 RESID 55 (L): N 119.894 119.894 123.829 -3.935 RESID 55 (L): C 178.175 178.175 175.330 2.845 RESID 55 (L): CA 58.490 58.490 53.755 4.735 RESID 55 (L): CB 42.145 42.145 44.388 -2.243 RESID 55 (L): H 8.646 8.646 8.237 0.409 RESID 56 (G): N 106.262 106.262 109.984 -3.722 RESID 56 (G): C 174.618 174.618 174.859 -0.241 RESID 56 (G): CA 47.533 47.533 43.973 3.560 RESID 57 (A): N 123.002 123.002 125.619 -2.617 RESID 57 (A): C 178.688 178.688 175.893 2.795 RESID 57 (A): CA 55.548 55.548 51.364 4.184 RESID 57 (A): CB 18.065 18.065 19.221 -1.156 RESID 58 (A): N 118.866 118.866 129.470 -10.604 RESID 58 (A): C 179.348 179.348 176.581 2.767 RESID 58 (A): CA 54.763 54.763 52.030 2.733 RESID 58 (A): CB 17.898 17.898 20.372 -2.474 RESID 58 (A): H 8.674 8.674 8.567 0.107 RESID 59 (L): N 115.384 115.384 122.827 -7.443 RESID 59 (L): C 177.654 177.654 175.706 1.948 RESID 59 (L): CA 57.387 57.387 51.381 6.006 RESID 59 (L): CB 41.209 41.209 44.747 -3.538 RESID 60 (I): N 116.140 116.140 126.060 -9.920 RESID 60 (I): C 180.024 180.024 175.068 4.956 RESID 60 (I): CA 64.263 64.263 58.519 5.744 RESID 60 (I): CB 37.240 37.240 36.647 0.593 RESID 61 (G): N 110.127 110.127 111.580 -1.453 RESID 61 (G): C 173.716 173.716 173.780 -0.064 RESID 61 (G): CA 45.617 45.617 42.977 2.640 RESID 61 (G): CB 34.334 34.334 33.862 0.471 RESID 61 (G): H 9.046 9.046 8.216 0.830 RESID 62 (A): N 118.949 118.949 123.686 -4.737 RESID 62 (A): C 176.192 176.192 175.699 0.493 RESID 62 (A): CA 53.268 53.268 52.303 0.965 RESID 62 (A): CB 19.138 19.138 19.215 -0.077 RESID 62 (A): H 8.066 8.066 7.933 0.133 RESID 63 (I): N 116.800 116.800 124.828 -8.028 RESID 63 (I): CA 66.739 66.739 60.814 5.925 RESID 63 (I): CB 37.947 37.947 39.652 -1.705 RESID 64 (A): N 123.957 123.957 125.086 -1.129 RESID 64 (A): CA 52.934 52.934 52.962 -0.028 RESID 64 (A): CB 19.428 19.428 19.024 0.404 RESID 65 (P): N 128.226 128.226 138.162 -9.936 RESID 65 (P): CA 65.350 65.350 61.986 3.364 RESID 66 (K): N 116.618 116.618 122.856 -6.238 RESID 66 (K): C 177.500 177.500 176.849 0.651 RESID 66 (K): CA 56.547 56.547 58.383 -1.836 RESID 67 (T): N 128.179 128.179 121.884 6.295 RESID 67 (T): C 177.906 177.906 178.907 -1.001 RESID 67 (T): CA 60.452 60.452 64.880 -4.428 RESID 67 (T): CB 69.948 69.948 67.829 2.119 RESID 68 (P): N 129.713 129.713 135.781 -6.068 RESID 68 (P): C 177.070 177.070 179.660 -2.590 RESID 68 (P): CA 63.315 63.315 65.305 -1.990 RESID 68 (P): CB 32.458 32.458 31.114 1.344 RESID 69 (L): N 121.517 121.517 120.207 1.310 RESID 69 (L): C 179.448 179.448 177.915 1.533 RESID 69 (L): CA 57.389 57.389 57.065 0.324 RESID 69 (L): H 8.882 8.882 8.790 0.092 RESID 70 (R): N 114.028 114.028 122.347 -8.319 RESID 70 (R): C 177.925 177.925 178.857 -0.932 RESID 70 (R): CA 58.429 58.429 59.518 -1.089 RESID 70 (R): CB 29.391 29.391 30.105 -0.714 RESID 70 (R): H 8.202 8.202 7.776 0.426 RESID 71 (Y): N 121.740 121.740 120.949 0.791 RESID 71 (Y): CA 57.374 57.374 62.101 -4.727 RESID 71 (Y): H 8.136 8.136 8.347 -0.211 RESID 72 (V): N 118.416 118.416 119.192 -0.776 RESID 72 (V): C 177.702 177.702 178.536 -0.834 RESID 72 (V): CA 66.098 66.098 65.804 0.294 RESID 72 (V): CB 31.343 31.343 32.227 -0.884 RESID 73 (A): N 120.283 120.283 124.497 -4.214 RESID 73 (A): C 179.763 179.763 179.528 0.235 RESID 73 (A): CA 55.785 55.785 57.612 -1.827 RESID 73 (A): CB 19.265 19.265 18.538 0.727 RESID 73 (A): H 9.015 9.015 8.057 0.958 RESID 74 (M): N 115.547 115.547 120.678 -5.131 RESID 74 (M): C 177.223 177.223 178.536 -1.313 RESID 74 (M): CA 61.023 61.023 58.486 2.537 RESID 74 (M): CB 33.777 33.777 31.810 1.967 RESID 74 (M): H 8.163 8.163 8.435 -0.272 RESID 75 (V): N 118.690 118.690 122.143 -3.453 RESID 75 (V): C 177.166 177.166 177.620 -0.454 RESID 75 (V): CA 67.581 67.581 65.355 2.227 RESID 75 (V): CB 31.408 31.408 31.293 0.115 RESID 75 (V): H 7.554 7.554 8.682 -1.128 RESID 76 (I): N 118.959 118.959 120.111 -1.152 RESID 76 (I): C 178.680 178.680 177.549 1.131 RESID 76 (I): CA 65.839 65.839 64.675 1.164 RESID 76 (I): CB 38.414 38.414 38.691 -0.276 RESID 77 (W): N 125.440 125.440 121.614 3.826 RESID 77 (W): C 177.153 177.153 178.306 -1.153 RESID 77 (W): CA 58.779 58.779 60.269 -1.490 RESID 77 (W): CB 30.494 30.494 28.749 1.745 RESID 77 (W): H 9.515 9.515 8.817 0.698 RESID 78 (L): N 118.968 118.968 121.437 -2.469 RESID 78 (L): C 178.381 178.381 178.529 -0.148 RESID 78 (L): CA 58.041 58.041 59.363 -1.322 RESID 78 (L): CB 43.807 43.807 41.377 2.430 RESID 78 (L): H 9.367 9.367 8.504 0.863 RESID 79 (Y): N 118.181 118.181 118.352 -0.171 RESID 79 (Y): C 176.777 176.777 177.690 -0.913 RESID 79 (Y): CA 62.849 62.849 60.975 1.874 RESID 79 (Y): CB 17.827 17.827 18.262 -0.435 RESID 80 (S): N 114.286 114.286 114.840 -0.554 RESID 80 (S): C 175.943 175.943 176.068 -0.125 RESID 80 (S): CA 63.515 63.515 61.679 1.836 RESID 80 (S): CB 63.941 63.941 63.078 0.863 RESID 81 (A): N 121.070 121.070 121.507 -0.437 RESID 81 (A): C 178.208 178.208 179.641 -1.433 RESID 81 (A): CA 55.224 55.224 54.620 0.604 RESID 81 (A): CB 17.897 17.897 18.503 -0.607 RESID 82 (F): N 117.560 117.560 115.047 2.513 RESID 82 (F): C 176.975 176.975 176.686 0.289 RESID 82 (F): CA 62.132 62.132 59.046 3.086 RESID 82 (F): CB 38.497 38.497 38.541 -0.044 RESID 83 (R): N 117.110 117.110 117.761 -0.651 RESID 83 (R): C 178.637 178.637 176.341 2.296 RESID 83 (R): CA 60.291 60.291 56.476 3.815 RESID 84 (G): N 105.915 105.915 107.678 -1.763 RESID 84 (G): C 177.091 177.091 174.842 2.249 RESID 84 (G): CA 46.128 46.128 43.836 2.292 RESID 84 (G): CB 31.652 31.652 31.385 0.267 RESID 85 (V): N 124.985 124.985 123.445 1.540 RESID 85 (V): C 176.387 176.387 177.089 -0.702 RESID 85 (V): CA 66.960 66.960 65.204 1.756 RESID 85 (V): CB 31.066 31.066 30.997 0.069 RESID 86 (Q): N 116.522 116.522 119.332 -2.810 RESID 86 (Q): C 179.586 179.586 177.735 1.851 RESID 86 (Q): CA 59.505 59.505 59.189 0.316 RESID 86 (Q): CB 28.762 28.762 28.277 0.485 RESID 87 (L): N 121.211 121.211 118.894 2.317 RESID 87 (L): C 178.396 178.396 178.517 -0.121 RESID 87 (L): CA 57.847 57.847 57.549 0.298 RESID 87 (L): CB 41.924 41.924 42.062 -0.138 RESID 87 (L): H 8.955 8.955 8.096 0.859 RESID 88 (T): N 108.251 108.251 107.839 0.412 RESID 88 (T): C 180.013 180.013 175.941 4.072 RESID 88 (T): CA 65.112 65.112 64.013 1.099 RESID 88 (T): CB 68.805 68.805 68.439 0.366 RESID 88 (T): H 8.764 8.764 7.700 1.064 RESID 89 (Y): N 127.947 127.947 125.040 2.907 RESID 89 (Y): C 177.244 177.244 177.807 -0.563 RESID 89 (Y): CA 69.353 69.353 66.852 2.501 RESID 89 (Y): CB 69.631 69.631 68.602 1.029 RESID 89 (Y): H 9.868 9.868 7.723 2.145 RESID 90 (E): N 121.163 121.163 121.378 -0.215 RESID 90 (E): C 178.671 178.671 176.202 2.469 RESID 90 (E): CA 69.346 69.346 67.905 1.441 RESID 90 (E): CB 28.903 28.903 28.986 -0.083 RESID 90 (E): H 8.515 8.515 8.217 0.298 RESID 91 (H): C 177.605 177.605 176.393 1.212 RESID 91 (H): CA 57.085 57.085 59.142 -2.057 RESID 91 (H): CB 34.128 34.128 29.328 4.800 RESID 92 (T): N 115.463 115.463 110.656 4.807 RESID 92 (T): C 176.189 176.189 176.442 -0.253 RESID 92 (T): CA 67.058 67.058 65.378 1.680 RESID 92 (T): CB 68.564 68.564 68.484 0.081 RESID 92 (T): H 9.550 9.550 7.702 1.848 RESID 93 (M): N 117.153 117.153 119.916 -2.763 RESID 93 (M): C 176.972 176.972 177.795 -0.823 RESID 93 (M): CA 62.369 62.369 58.127 4.242 RESID 93 (M): CB 33.515 33.515 32.287 1.228 RESID 94 (L): N 117.981 117.981 120.498 -2.517 RESID 94 (L): C 180.455 180.455 179.039 1.416 RESID 94 (L): CA 57.489 57.489 57.767 -0.278 RESID 94 (L): CB 41.432 41.432 41.052 0.380 RESID 94 (L): H 8.497 8.497 8.519 -0.022 RESID 95 (Q): N 108.267 108.267 107.687 0.580 RESID 95 (Q): C 178.331 178.331 177.441 0.890 RESID 95 (Q): CA 57.604 57.604 57.406 0.198 RESID 96 (L): N 118.174 118.174 120.344 -2.170 RESID 96 (L): C 177.842 177.842 178.256 -0.414 RESID 96 (L): CA 57.747 57.747 57.945 -0.198 RESID 96 (L): CB 41.721 41.721 41.699 0.022 RESID 97 (Y): N 117.359 117.359 117.913 -0.554 RESID 97 (Y): CA 57.581 57.581 60.340 -2.759 RESID 97 (Y): H 8.485 8.485 8.277 0.208 RESID 98 (P): N 130.765 130.765 133.981 -3.216 RESID 98 (P): C 177.255 177.255 177.727 -0.472 RESID 98 (P): CA 63.847 63.847 64.844 -0.997 RESID 98 (P): CB 34.331 34.331 33.484 0.847 RESID 99 (S): N 107.448 107.448 110.798 -3.350 RESID 99 (S): C 175.602 175.602 174.906 0.696 RESID 99 (S): CA 58.145 58.145 58.389 -0.244 RESID 99 (S): CB 64.506 64.506 63.629 0.877 RESID 100 (P): N 130.137 130.137 134.622 -4.485 RESID 100 (P): C 175.374 175.374 175.295 0.079 RESID 100 (P): CA 57.323 57.323 56.752 0.571 RESID 100 (P): CB 25.642 25.642 27.232 -1.590 RESID 101 (F): N 106.084 106.084 112.904 -6.820 RESID 101 (F): C 174.992 174.992 174.438 0.554 RESID 101 (F): CA 60.852 60.852 60.580 0.272 RESID 101 (F): CB 68.768 68.768 69.098 -0.330 RESID 102 (A): N 120.614 120.614 122.054 -1.440 RESID 102 (A): C 176.810 176.810 176.585 0.225 RESID 102 (A): CA 54.355 54.355 49.899 4.456 RESID 102 (A): CB 37.018 37.018 37.638 -0.620 RESID 102 (A): H 7.383 7.383 7.919 -0.536 RESID 103 (T): N 112.507 112.507 120.437 -7.930 RESID 103 (T): C 175.666 175.666 174.153 1.513 RESID 103 (T): CA 59.838 59.838 61.953 -2.115 RESID 103 (T): CB 67.623 67.623 70.079 -2.456 RESID 103 (T): H 9.278 9.278 9.387 -0.109 RESID 104 (C): N 122.754 122.754 119.436 3.318 RESID 104 (C): C 174.474 174.474 175.542 -1.068 RESID 104 (C): CA 64.988 64.988 57.543 7.445 RESID 104 (C): CB 42.988 42.988 31.056 11.932 RESID 104 (C): H 9.934 9.934 8.431 1.503 RESID 105 (D): N 121.350 121.350 121.060 0.290 RESID 105 (D): C 180.866 180.866 179.698 1.168 RESID 105 (D): CA 55.287 55.287 55.106 0.181 RESID 105 (D): CB 41.030 41.030 40.684 0.346 RESID 105 (D): H 8.153 8.153 9.041 -0.888 RESID 106 (S): N 116.173 116.173 115.247 0.926 RESID 106 (S): C 176.320 176.320 176.656 -0.336 RESID 106 (S): CA 61.508 61.508 61.897 -0.389 RESID 106 (S): CB 62.253 62.253 63.069 -0.816 RESID 107 (D): N 120.364 120.364 121.915 -1.551 RESID 107 (D): C 179.072 179.072 178.314 0.758 RESID 107 (D): CA 57.042 57.042 56.887 0.155 RESID 107 (D): CB 42.412 42.412 40.108 2.304 RESID 108 (V): N 112.506 112.506 120.706 -8.200 RESID 108 (V): C 175.472 175.472 178.173 -2.701 RESID 108 (V): CA 61.483 61.483 66.011 -4.528 RESID 108 (V): CB 32.076 32.076 31.778 0.298 RESID 109 (R): N 112.150 112.150 120.372 -8.222 RESID 109 (R): C 177.635 177.635 177.900 -0.265 RESID 109 (R): CA 59.172 59.172 58.898 0.274 RESID 109 (R): CB 29.905 29.905 30.183 -0.278 RESID 110 (F): N 116.511 116.511 120.958 -4.447 RESID 110 (F): C 179.316 179.316 178.258 1.058 RESID 110 (F): CA 58.681 58.681 61.112 -2.431 RESID 110 (F): CB 40.215 40.215 40.062 0.153 RESID 111 (P): N 120.286 120.286 119.643 0.643 RESID 111 (P): C 179.304 179.304 177.996 1.308 RESID 111 (P): CA 65.848 65.848 67.319 -1.471 RESID 111 (P): CB 30.872 30.872 30.776 0.096 RESID 112 (E): N 120.494 120.494 118.759 1.735 RESID 112 (E): C 177.165 177.165 178.786 -1.621 RESID 112 (E): CA 62.047 62.047 62.281 -0.234 RESID 112 (E): CB 38.096 38.096 37.887 0.209 RESID 113 (W): N 111.820 111.820 121.176 -9.356 RESID 113 (W): C 182.291 182.291 178.739 3.552 RESID 113 (W): CA 53.381 53.381 60.947 -7.566 RESID 113 (W): CB 37.944 37.944 37.754 0.190 RESID 113 (W): H 9.706 9.706 7.533 2.173 RESID 114 (L): N 120.388 120.388 118.970 1.418 RESID 114 (L): C 176.327 176.327 176.958 -0.631 RESID 114 (L): CA 55.589 55.589 55.413 0.176 RESID 114 (L): CB 41.351 41.351 41.446 -0.095 RESID 115 (P): N 120.917 120.917 118.854 2.063 RESID 115 (P): C 177.056 177.056 177.021 0.035 RESID 115 (P): CA 61.148 61.148 63.498 -2.349 RESID 115 (P): CB 30.280 30.280 31.322 -1.042 RESID 116 (L): N 105.688 105.688 103.650 2.038 RESID 116 (L): C 178.163 178.163 176.003 2.160 RESID 116 (L): CA 58.746 58.746 54.301 4.445 RESID 117 (D): N 116.302 116.302 121.754 -5.452 RESID 117 (D): C 177.528 177.528 175.640 1.888 RESID 117 (D): CA 61.019 61.019 58.838 2.181 RESID 117 (D): CB 41.252 41.252 40.796 0.456 RESID 118 (K): N 118.983 118.983 128.165 -9.182 RESID 118 (K): C 179.230 179.230 177.732 1.498 RESID 118 (K): CA 56.847 56.847 56.659 0.188 RESID 118 (K): CB 32.664 32.664 34.343 -1.679 RESID 118 (K): H 7.538 7.538 8.329 -0.791 RESID 119 (W): N 113.575 113.575 112.287 1.288 RESID 119 (W): C 177.867 177.867 177.576 0.291 RESID 119 (W): CA 48.279 48.279 47.117 1.162 RESID 120 (V): N 113.149 113.149 119.938 -6.789 RESID 120 (V): C 180.058 180.058 178.910 1.148 RESID 120 (V): CA 58.651 58.651 64.819 -6.168 RESID 120 (V): CB 31.821 31.821 30.849 0.972 RESID 120 (V): H 8.936 8.936 8.730 0.206 RESID 121 (P): N 120.950 120.950 120.296 0.654 RESID 121 (P): C 178.888 178.888 179.461 -0.573 RESID 121 (P): CA 65.185 65.185 66.166 -0.981 RESID 121 (P): CB 31.781 31.781 31.380 0.401 RESID 122 (Q): N 116.304 116.304 119.527 -3.223 RESID 122 (Q): C 174.326 174.326 177.799 -3.473 RESID 122 (Q): CA 58.463 58.463 59.446 -0.983 RESID 122 (Q): CB 38.077 38.077 38.587 -0.510 RESID 122 (Q): H 9.809 9.809 7.924 1.885 RESID 123 (V): N 113.254 113.254 118.684 -5.430 RESID 123 (V): C 175.777 175.777 178.289 -2.512 RESID 123 (V): CA 61.689 61.689 65.746 -4.057 RESID 123 (V): CB 35.373 35.373 31.242 4.131 RESID 123 (V): H 8.219 8.219 8.420 -0.201 RESID 124 (F): N 112.242 112.242 117.961 -5.719 RESID 124 (F): C 172.759 172.759 177.968 -5.209 RESID 124 (F): CA 54.716 54.716 54.609 0.107 RESID 124 (F): CB 39.318 39.318 38.652 0.666 RESID 125 (V): N 115.233 115.233 117.195 -1.962 RESID 125 (V): C 177.034 177.034 176.830 0.204 RESID 125 (V): CA 61.950 61.950 63.417 -1.467 RESID 125 (V): CB 33.376 33.376 31.010 2.366 RESID 125 (V): H 7.799 7.799 7.601 0.198 RESID 126 (A): N 130.709 130.709 120.750 9.959 RESID 126 (A): C 175.920 175.920 177.947 -2.027 RESID 126 (A): CA 54.493 54.493 54.285 0.208 RESID 126 (A): CB 17.215 17.215 19.070 -1.855 RESID 126 (A): H 9.014 9.014 8.198 0.816 RESID 127 (N): N 110.735 110.735 113.757 -3.022 RESID 127 (N): C 174.765 174.765 173.831 0.934 RESID 127 (N): CA 53.439 53.439 53.631 -0.192 RESID 127 (N): CB 40.322 40.322 39.667 0.655 RESID 128 (S): N 116.473 116.473 112.573 3.900 RESID 128 (S): C 180.211 180.211 175.255 4.956 RESID 128 (S): CA 59.245 59.245 58.701 0.544 RESID 128 (S): CB 65.657 65.657 63.508 2.150 RESID 129 (F): N 123.909 123.909 122.152 1.757 RESID 129 (F): C 178.812 178.812 177.376 1.436 RESID 129 (F): CA 61.696 61.696 61.294 0.402 RESID 129 (F): CB 38.085 38.085 38.831 -0.746 RESID 130 (V): N 120.105 120.105 118.244 1.861 RESID 130 (V): C 176.103 176.103 178.151 -2.048 RESID 130 (V): CA 67.485 67.485 66.444 1.041 RESID 130 (V): CB 30.323 30.323 31.351 -1.028 RESID 131 (V): N 120.839 120.839 115.404 5.435 RESID 131 (V): C 177.627 177.627 177.331 0.296 RESID 131 (V): CA 67.222 67.222 65.705 1.517 RESID 131 (V): CB 31.544 31.544 31.656 -0.112 RESID 132 (K): N 120.348 120.348 120.087 0.261 RESID 132 (K): C 180.306 180.306 178.999 1.307 RESID 132 (K): CA 59.908 59.908 59.263 0.645 RESID 132 (K): CB 31.975 31.975 31.939 0.036 RESID 133 (S): N 115.295 115.295 115.234 0.061 RESID 133 (S): C 176.530 176.530 176.399 0.131 RESID 133 (S): CA 61.239 61.239 61.647 -0.408 RESID 133 (S): CB 62.124 62.124 63.157 -1.033 RESID 134 (L): N 123.953 123.953 123.802 0.151 RESID 134 (L): C 181.408 181.408 178.717 2.691 RESID 134 (L): CA 57.670 57.670 57.601 0.069 RESID 134 (L): CB 44.198 44.198 41.722 2.476 RESID 135 (V): N 123.264 123.264 118.878 4.386 RESID 135 (V): C 177.105 177.105 178.067 -0.962 RESID 135 (V): CA 69.046 69.046 66.682 2.364 RESID 135 (V): CB 31.486 31.486 31.513 -0.027 RESID 136 (A): N 121.161 121.161 120.117 1.044 RESID 136 (A): C 182.426 182.426 179.470 2.956 RESID 136 (A): CA 54.860 54.860 54.340 0.520 RESID 136 (A): CB 18.013 18.013 18.470 -0.457 RESID 137 (Q): N 120.951 120.951 119.154 1.797 RESID 137 (Q): CA 54.869 54.869 58.598 -3.729 RESID 138 (Q): N 118.674 118.674 118.046 0.628 RESID 138 (Q): C 179.523 179.523 178.431 1.092 RESID 138 (Q): CA 59.125 59.125 58.963 0.162 RESID 138 (Q): CB 29.586 29.586 28.261 1.325 RESID 139 (E): N 119.273 119.273 119.615 -0.342 RESID 139 (E): CA 59.656 59.656 59.601 0.055 RESID 140 (K): C 177.845 177.845 178.769 -0.924 RESID 140 (K): CA 59.010 59.010 59.068 -0.058 RESID 140 (K): CB 29.843 29.843 32.457 -2.614 RESID 141 (A): N 119.796 119.796 121.427 -1.631 RESID 141 (A): C 180.881 180.881 179.390 1.491 RESID 141 (A): CA 54.711 54.711 55.127 -0.416 RESID 141 (A): CB 18.167 18.167 18.238 -0.071 RESID 142 (M): N 119.724 119.724 120.537 -0.813 RESID 142 (M): C 179.578 179.578 179.096 0.482 RESID 142 (M): CA 56.442 56.442 57.978 -1.536 RESID 142 (M): CB 18.436 18.436 17.938 0.498 RESID 143 (P): N 117.173 117.173 120.727 -3.554 RESID 143 (P): C 178.821 178.821 179.841 -1.020 RESID 143 (P): CA 63.254 63.254 65.709 -2.455 RESID 143 (P): CB 17.946 17.946 18.305 -0.360 RESID 144 (Q): N 120.660 120.660 119.818 0.842 RESID 144 (Q): C 177.307 177.307 177.974 -0.667 RESID 144 (Q): CA 57.348 57.348 57.411 -0.063 RESID 144 (Q): CB 40.145 40.145 40.986 -0.841 RESID 145 (W): N 120.795 120.795 114.161 6.634 RESID 145 (W): C 178.709 178.709 175.284 3.425 RESID 145 (W): CA 59.535 59.535 56.127 3.408 RESID 145 (W): CB 29.345 29.345 27.620 1.725 RESID 145 (W): H 8.386 8.386 7.464 0.922 RESID 146 (L): N 118.336 118.336 118.936 -0.600 RESID 146 (L): C 177.115 177.115 176.652 0.463 RESID 146 (L): CA 57.793 57.793 55.513 2.280 RESID 146 (L): CB 41.616 41.616 40.697 0.919 RESID 146 (L): H 9.033 9.033 7.297 1.736 RESID 147 (L): N 123.772 123.772 119.910 3.862 RESID 147 (L): C 178.787 178.787 176.039 2.748 RESID 147 (L): CA 58.052 58.052 56.130 1.921 RESID 147 (L): CB 41.047 41.047 42.511 -1.464 RESID 147 (L): H 8.480 8.480 7.838 0.642 RESID 148 (G): N 104.457 104.457 114.770 -10.313 RESID 148 (G): C 174.667 174.667 174.939 -0.272 RESID 148 (G): CA 48.102 48.102 44.404 3.698 RESID 148 (G): CB 31.985 31.985 30.593 1.392 RESID 149 (I): N 121.815 121.815 122.127 -0.312 RESID 149 (I): C 177.725 177.725 174.604 3.121 RESID 149 (I): CA 65.997 65.997 60.760 5.237 RESID 150 (F): N 118.894 118.894 119.310 -0.416 RESID 150 (F): C 178.929 178.929 173.249 5.680 RESID 150 (F): CA 63.591 63.591 53.631 9.960 RESID 150 (F): CB 38.417 38.417 41.069 -2.651 RESID 151 (I): C 177.347 177.347 174.519 2.828 RESID 151 (I): CA 66.478 66.478 60.391 6.087 RESID 151 (I): CB 37.302 37.302 39.131 -1.829 RESID 152 (A): N 122.855 122.855 127.045 -4.190 RESID 152 (A): C 179.165 179.165 174.629 4.536 RESID 152 (A): CA 56.272 56.272 51.751 4.521 RESID 152 (A): CB 17.993 17.993 22.903 -4.910 RESID 153 (Y): N 116.156 116.156 119.969 -3.813 RESID 153 (Y): C 179.682 179.682 173.422 6.260 RESID 153 (Y): CA 64.391 64.391 58.061 6.330 RESID 153 (Y): CB 39.553 39.553 41.370 -1.817 RESID 153 (Y): H 8.680 8.680 8.893 -0.213 RESID 154 (L): N 122.327 122.327 125.066 -2.739 RESID 154 (L): C 177.336 177.336 176.005 1.331 RESID 154 (L): CA 57.905 57.905 53.070 4.835 RESID 154 (L): CB 42.009 42.009 44.115 -2.106 RESID 155 (I): N 119.079 119.079 117.653 1.426 RESID 155 (I): C 177.589 177.589 176.260 1.329 RESID 155 (I): CA 65.996 65.996 58.732 7.264 RESID 155 (I): CB 38.179 38.179 40.303 -2.124 RESID 156 (V): N 117.551 117.551 123.033 -5.482 RESID 156 (V): C 176.163 176.163 177.284 -1.121 RESID 156 (V): CA 67.664 67.664 62.850 4.814 RESID 156 (V): CB 31.694 31.694 29.444 2.250 RESID 157 (A): N 122.470 122.470 122.252 0.218 RESID 157 (A): C 179.076 179.076 177.211 1.865 RESID 157 (A): CA 54.803 54.803 52.847 1.956 RESID 158 (V): N 116.045 116.045 120.966 -4.921 RESID 158 (V): C 177.491 177.491 175.459 2.032 RESID 158 (V): CA 67.160 67.160 62.865 4.295 RESID 158 (V): CB 31.331 31.331 32.179 -0.848 RESID 159 (L): N 116.776 116.776 117.356 -0.580 RESID 159 (L): C 178.312 178.312 176.961 1.351 RESID 159 (L): CA 57.443 57.443 52.542 4.901 RESID 159 (L): CB 41.567 41.567 42.646 -1.079 RESID 160 (V): N 118.890 118.890 120.295 -1.405 RESID 160 (V): C 177.508 177.508 175.946 1.562 RESID 160 (V): CA 67.366 67.366 60.803 6.562 RESID 160 (V): CB 31.106 31.106 33.483 -2.377 RESID 161 (V): N 118.360 118.360 119.778 -1.418 RESID 161 (V): C 176.607 176.607 176.072 0.535 RESID 161 (V): CA 67.614 67.614 61.961 5.653 RESID 161 (V): CB 31.646 31.646 31.286 0.360 RESID 162 (I): C 176.885 176.885 174.932 1.953 RESID 162 (I): CA 63.409 63.409 58.136 5.273 RESID 162 (I): CB 39.685 39.685 37.463 2.222 RESID 163 (P): C 177.398 177.398 176.889 0.509 RESID 163 (P): CA 64.732 64.732 64.903 -0.171 RESID 163 (P): CB 32.493 32.493 31.899 0.594 RESID 164 (Q): N 114.777 114.777 116.854 -2.077 RESID 164 (Q): C 177.218 177.218 176.044 1.174 RESID 164 (Q): CA 57.995 57.995 55.419 2.575 RESID 164 (Q): CB 28.038 28.038 28.364 -0.326 RESID 165 (G): N 107.175 107.175 105.502 1.673 RESID 165 (G): C 173.642 173.642 174.285 -0.643 RESID 165 (G): CA 44.706 44.706 44.806 -0.100 RESID 166 (M): N 119.510 119.510 119.730 -0.220 RESID 166 (M): C 174.100 174.100 175.044 -0.944 RESID 166 (M): CA 54.578 54.578 56.736 -2.158 RESID 166 (M): CB 34.471 34.471 33.877 0.594 RESID 167 (D): N 121.066 121.066 120.836 0.230 RESID 167 (D): CA 54.435 54.435 53.394 1.041 RESID 167 (D): CB 40.492 40.492 39.230 1.262 RESID 168 (T): CA 61.175 61.175 63.116 -1.941 RESID 168 (T): CB 68.956 68.956 67.629 1.327 RESID 169 (S): C 174.428 174.428 174.068 0.360 RESID 169 (S): CA 61.190 61.190 59.007 2.183 RESID 169 (S): CB 63.421 63.421 63.619 -0.198 RESID 170 (N): CA 52.129 52.129 53.192 -1.063 RESID 171 (M): C 177.729 177.729 176.465 1.264 RESID 171 (M): CB 32.811 32.811 33.726 -0.915 RESID 173 (V): CA 65.661 65.661 65.100 0.561 RESID 173 (V): CB 32.158 32.158 31.043 1.115 RESID 174 (F): N 121.584 121.584 121.224 0.360 RESID 174 (F): C 176.238 176.238 177.224 -0.986 RESID 174 (F): CA 61.804 61.804 61.530 0.274 RESID 175 (V): N 116.918 116.918 117.019 -0.101 RESID 175 (V): C 177.616 177.616 177.927 -0.311 RESID 175 (V): CA 66.956 66.956 67.034 -0.078 RESID 175 (V): CB 31.906 31.906 30.612 1.294 RESID 176 (Q): N 116.676 116.676 118.891 -2.215 RESID 176 (Q): C 178.340 178.340 178.326 0.014 RESID 176 (Q): CA 58.807 58.807 58.776 0.031 RESID 176 (Q): CB 28.236 28.236 28.129 0.107 RESID 177 (Q): N 119.180 119.180 120.967 -1.787 RESID 177 (Q): C 179.958 179.958 178.036 1.922 RESID 177 (Q): CA 59.286 59.286 57.952 1.334 RESID 177 (Q): CB 28.165 28.165 27.737 0.428 RESID 178 (Y): N 126.471 126.471 122.144 4.327 RESID 178 (Y): C 177.933 177.933 177.537 0.396 RESID 178 (Y): CA 61.885 61.885 60.854 1.031 RESID 178 (Y): CB 38.203 38.203 38.139 0.064 RESID 179 (A): N 121.844 121.844 120.306 1.538 RESID 179 (A): C 179.685 179.685 179.218 0.467 RESID 179 (A): CA 55.382 55.382 54.215 1.167 RESID 179 (A): CB 18.371 18.371 18.303 0.068 RESID 180 (D): N 118.657 118.657 119.664 -1.007 RESID 180 (D): C 179.654 179.654 178.829 0.825 RESID 180 (D): CA 57.389 57.389 57.624 -0.235 RESID 180 (D): CB 39.949 39.949 40.123 -0.174 RESID 181 (T): N 120.217 120.217 112.682 7.535 RESID 181 (T): C 176.448 176.448 176.389 0.059 RESID 181 (T): CA 67.123 67.123 65.995 1.128 RESID 181 (T): CB 68.724 68.724 68.459 0.265 RESID 182 (V): N 121.541 121.541 122.626 -1.085 RESID 182 (V): C 177.396 177.396 177.841 -0.445 RESID 182 (V): CA 67.577 67.577 66.594 0.983 RESID 182 (V): CB 30.626 30.626 30.800 -0.174 RESID 183 (K): N 120.981 120.981 120.878 0.103 RESID 183 (K): CA 54.826 54.826 60.089 -5.263 RESID 184 (Y): N 120.095 120.095 119.381 0.714 RESID 184 (Y): C 177.788 177.788 177.753 0.035 RESID 184 (Y): CA 60.518 60.518 61.308 -0.790 RESID 185 (L): N 118.050 118.050 118.257 -0.207 RESID 185 (L): C 179.374 179.374 178.523 0.851 RESID 185 (L): CA 56.589 56.589 57.399 -0.810 RESID 185 (L): CB 42.204 42.204 41.729 0.475 RESID 186 (S): N 114.893 114.893 112.803 2.090 RESID 186 (S): C 175.685 175.685 175.904 -0.219 RESID 186 (S): CA 61.778 61.778 60.795 0.983 RESID 186 (S): CB 62.664 62.664 63.879 -1.214 RESID 187 (E): N 119.305 119.305 119.183 0.122 RESID 187 (E): CA 56.096 56.096 57.321 -1.225 RESID 187 (E): CB 30.228 30.228 30.465 -0.237 N HA C CA CB H RESID 3 (Y): -3.065 ----- 3.857 0.034 1.451 ----- RESID 4 (E): -5.437 ----- -0.508 0.828 1.284 ----- RESID 5 (D): 5.715 ----- -1.537 -0.557 -8.596 ----- RESID 6 (G): 2.981 ----- -0.677 -0.390 ----- ----- RESID 7 (K): 1.290 ----- -0.012 2.130 -1.094 ----- RESID 8 (Q): -0.449 ----- 0.121 3.130 -3.913 ----- RESID 9 (Y): -3.832 ----- -1.898 -0.349 0.211 ----- RESID 10 (T): -2.165 ----- -0.190 -0.004 0.879 ----- RESID 11 (T): 1.354 ----- 1.318 0.390 0.084 ----- RESID 12 (L): 7.722 ----- 0.704 2.150 -1.673 ----- RESID 13 (E): 3.679 ----- 1.291 2.165 -0.123 ----- RESID 14 (A): -0.107 ----- 4.638 4.562 0.284 ----- RESID 15 (W): ----- ----- 4.525 2.219 -1.215 ----- RESID 16 (L): -3.203 ----- 1.779 4.264 -2.996 1.009 RESID 17 (L): -9.691 ----- 1.513 1.919 -1.108 ----- RESID 18 (M): 0.895 ----- 4.888 5.501 ----- ----- RESID 19 (A): -4.240 ----- 2.352 4.184 -0.449 1.173 RESID 20 (F): ----- ----- 0.399 4.333 -0.971 ----- RESID 21 (T): -4.257 ----- -0.317 1.831 -0.344 ----- RESID 22 (A): 4.162 ----- 4.855 3.465 -2.738 ----- RESID 23 (L): -10.595 ----- 3.699 5.463 -3.965 -0.054 RESID 24 (A): -5.621 ----- 4.675 5.555 -4.956 ----- RESID 25 (L): -7.301 ----- 3.498 4.947 0.817 0.106 RESID 26 (E): -2.660 ----- 5.362 5.397 -5.166 ----- RESID 27 (L): 1.853 ----- 5.036 4.830 -3.176 1.116 RESID 28 (T): 5.383 ----- 2.562 6.700 -1.072 ----- RESID 29 (A): -0.251 ----- 2.688 4.320 -3.959 0.654 RESID 30 (L): -7.392 ----- 3.091 3.113 1.083 -0.346 RESID 31 (W): ----- ----- 2.406 1.715 -1.886 ----- RESID 32 (F): -7.245 ----- 0.687 2.324 0.031 0.455 RESID 33 (Q): ----- ----- 0.373 -1.806 1.777 ----- RESID 34 (H): -2.416 ----- -0.687 -0.422 2.870 1.886 RESID 35 (V): -1.582 ----- 0.065 -0.239 -0.225 ----- RESID 36 (M): -7.536 ----- -1.543 -0.851 0.683 0.113 RESID 37 (L): -6.828 ----- -0.224 -0.161 -0.569 -0.512 RESID 38 (L): 2.679 ----- -1.548 2.344 -0.144 ----- RESID 39 (K): 2.011 ----- -1.278 -2.295 0.803 2.144 RESID 40 (P): -1.994 ----- -0.255 -2.973 -0.572 ----- RESID 41 (H): 7.086 ----- ----- ----- ----- ----- RESID 42 (V): -0.748 ----- 1.608 0.633 -0.731 ----- RESID 43 (L): -6.094 ----- -0.519 -1.946 -0.433 ----- RESID 44 (C): -6.954 ----- 0.407 -3.519 3.091 -0.593 RESID 45 (I): -0.822 ----- 1.179 -2.187 -4.841 ----- RESID 46 (Y): -0.768 ----- 0.299 -3.349 -3.236 0.502 RESID 47 (E): 2.192 ----- 1.401 -1.277 -2.176 1.437 RESID 48 (R): 2.439 ----- 4.811 2.459 -0.618 1.421 RESID 49 (V): 2.679 ----- 3.343 4.748 -2.193 ----- RESID 50 (A): 2.514 ----- 4.992 5.786 -1.518 ----- RESID 51 (L): ----- ----- 2.199 2.173 -0.491 ----- RESID 52 (F): -4.070 ----- 2.398 3.216 -0.457 0.669 RESID 53 (G): -0.585 ----- 2.041 3.088 ----- 0.345 RESID 54 (V): 4.083 ----- 1.944 6.788 -2.137 0.167 RESID 55 (L): -3.935 ----- 2.845 4.735 -2.243 0.409 RESID 56 (G): -3.722 ----- -0.241 3.560 ----- ----- RESID 57 (A): -2.617 ----- 2.795 4.184 -1.156 ----- RESID 58 (A): -10.604 ----- 2.767 2.733 -2.474 0.107 RESID 59 (L): -7.443 ----- 1.948 6.006 -3.538 ----- RESID 60 (I): -9.920 ----- 4.956 5.744 0.593 ----- RESID 61 (G): -1.453 ----- -0.064 2.640 0.471 0.830 RESID 62 (A): -4.737 ----- 0.493 0.965 -0.077 0.133 RESID 63 (I): -8.028 ----- ----- 5.925 -1.705 ----- RESID 64 (A): -1.129 ----- ----- -0.028 0.404 ----- RESID 65 (P): -9.936 ----- ----- 3.364 ----- ----- RESID 66 (K): -6.238 ----- 0.651 -1.836 ----- ----- RESID 67 (T): 6.295 ----- -1.001 -4.428 2.119 ----- RESID 68 (P): -6.068 ----- -2.590 -1.990 1.344 ----- RESID 69 (L): 1.310 ----- 1.533 0.324 ----- 0.092 RESID 70 (R): -8.319 ----- -0.932 -1.089 -0.714 0.426 RESID 71 (Y): 0.791 ----- ----- -4.727 ----- -0.211 RESID 72 (V): -0.776 ----- -0.834 0.294 -0.884 ----- RESID 73 (A): -4.214 ----- 0.235 -1.827 0.727 0.958 RESID 74 (M): -5.131 ----- -1.313 2.537 1.967 -0.272 RESID 75 (V): -3.453 ----- -0.454 2.227 0.115 -1.128 RESID 76 (I): -1.152 ----- 1.131 1.164 -0.276 ----- RESID 77 (W): 3.826 ----- -1.153 -1.490 1.745 0.698 RESID 78 (L): -2.469 ----- -0.148 -1.322 2.430 0.863 RESID 79 (Y): -0.171 ----- -0.913 1.874 -0.435 ----- RESID 80 (S): -0.554 ----- -0.125 1.836 0.863 ----- RESID 81 (A): -0.437 ----- -1.433 0.604 -0.607 ----- RESID 82 (F): 2.513 ----- 0.289 3.086 -0.044 ----- RESID 83 (R): -0.651 ----- 2.296 3.815 ----- ----- RESID 84 (G): -1.763 ----- 2.249 2.292 0.267 ----- RESID 85 (V): 1.540 ----- -0.702 1.756 0.069 ----- RESID 86 (Q): -2.810 ----- 1.851 0.316 0.485 ----- RESID 87 (L): 2.317 ----- -0.121 0.298 -0.138 0.859 RESID 88 (T): 0.412 ----- 4.072 1.099 0.366 1.064 RESID 89 (Y): 2.907 ----- -0.563 2.501 1.029 2.145 RESID 90 (E): -0.215 ----- 2.469 1.441 -0.083 0.298 RESID 91 (H): ----- ----- 1.212 -2.057 4.800 ----- RESID 92 (T): 4.807 ----- -0.253 1.680 0.081 1.848 RESID 93 (M): -2.763 ----- -0.823 4.242 1.228 ----- RESID 94 (L): -2.517 ----- 1.416 -0.278 0.380 -0.022 RESID 95 (Q): 0.580 ----- 0.890 0.198 ----- ----- RESID 96 (L): -2.170 ----- -0.414 -0.198 0.022 ----- RESID 97 (Y): -0.554 ----- ----- -2.759 ----- 0.208 RESID 98 (P): -3.216 ----- -0.472 -0.997 0.847 ----- RESID 99 (S): -3.350 ----- 0.696 -0.244 0.877 ----- RESID 100 (P): -4.485 ----- 0.079 0.571 -1.590 ----- RESID 101 (F): -6.820 ----- 0.554 0.272 -0.330 ----- RESID 102 (A): -1.440 ----- 0.225 4.456 -0.620 -0.536 RESID 103 (T): -7.930 ----- 1.513 -2.115 -2.456 -0.109 RESID 104 (C): 3.318 ----- -1.068 7.445 11.932 1.503 RESID 105 (D): 0.290 ----- 1.168 0.181 0.346 -0.888 RESID 106 (S): 0.926 ----- -0.336 -0.389 -0.816 ----- RESID 107 (D): -1.551 ----- 0.758 0.155 2.304 ----- RESID 108 (V): -8.200 ----- -2.701 -4.528 0.298 ----- RESID 109 (R): -8.222 ----- -0.265 0.274 -0.278 ----- RESID 110 (F): -4.447 ----- 1.058 -2.431 0.153 ----- RESID 111 (P): 0.643 ----- 1.308 -1.471 0.096 ----- RESID 112 (E): 1.735 ----- -1.621 -0.234 0.209 ----- RESID 113 (W): -9.356 ----- 3.552 -7.566 0.190 2.173 RESID 114 (L): 1.418 ----- -0.631 0.176 -0.095 ----- RESID 115 (P): 2.063 ----- 0.035 -2.349 -1.042 ----- RESID 116 (L): 2.038 ----- 2.160 4.445 ----- ----- RESID 117 (D): -5.452 ----- 1.888 2.181 0.456 ----- RESID 118 (K): -9.182 ----- 1.498 0.188 -1.679 -0.791 RESID 119 (W): 1.288 ----- 0.291 1.162 ----- ----- RESID 120 (V): -6.789 ----- 1.148 -6.168 0.972 0.206 RESID 121 (P): 0.654 ----- -0.573 -0.981 0.401 ----- RESID 122 (Q): -3.223 ----- -3.473 -0.983 -0.510 1.885 RESID 123 (V): -5.430 ----- -2.512 -4.057 4.131 -0.201 RESID 124 (F): -5.719 ----- -5.209 0.107 0.666 ----- RESID 125 (V): -1.962 ----- 0.204 -1.467 2.366 0.198 RESID 126 (A): 9.959 ----- -2.027 0.208 -1.855 0.816 RESID 127 (N): -3.022 ----- 0.934 -0.192 0.655 ----- RESID 128 (S): 3.900 ----- 4.956 0.544 2.150 ----- RESID 129 (F): 1.757 ----- 1.436 0.402 -0.746 ----- RESID 130 (V): 1.861 ----- -2.048 1.041 -1.028 ----- RESID 131 (V): 5.435 ----- 0.296 1.517 -0.112 ----- RESID 132 (K): 0.261 ----- 1.307 0.645 0.036 ----- RESID 133 (S): 0.061 ----- 0.131 -0.408 -1.033 ----- RESID 134 (L): 0.151 ----- 2.691 0.069 2.476 ----- RESID 135 (V): 4.386 ----- -0.962 2.364 -0.027 ----- RESID 136 (A): 1.044 ----- 2.956 0.520 -0.457 ----- RESID 137 (Q): 1.797 ----- ----- -3.729 ----- ----- RESID 138 (Q): 0.628 ----- 1.092 0.162 1.325 ----- RESID 139 (E): -0.342 ----- ----- 0.055 ----- ----- RESID 140 (K): ----- ----- -0.924 -0.058 -2.614 ----- RESID 141 (A): -1.631 ----- 1.491 -0.416 -0.071 ----- RESID 142 (M): -0.813 ----- 0.482 -1.536 0.498 ----- RESID 143 (P): -3.554 ----- -1.020 -2.455 -0.360 ----- RESID 144 (Q): 0.842 ----- -0.667 -0.063 -0.841 ----- RESID 145 (W): 6.634 ----- 3.425 3.408 1.725 0.922 RESID 146 (L): -0.600 ----- 0.463 2.280 0.919 1.736 RESID 147 (L): 3.862 ----- 2.748 1.921 -1.464 0.642 RESID 148 (G): -10.313 ----- -0.272 3.698 1.392 ----- RESID 149 (I): -0.312 ----- 3.121 5.237 ----- ----- RESID 150 (F): -0.416 ----- 5.680 9.960 -2.651 ----- RESID 151 (I): ----- ----- 2.828 6.087 -1.829 ----- RESID 152 (A): -4.190 ----- 4.536 4.521 -4.910 ----- RESID 153 (Y): -3.813 ----- 6.260 6.330 -1.817 -0.213 RESID 154 (L): -2.739 ----- 1.331 4.835 -2.106 ----- RESID 155 (I): 1.426 ----- 1.329 7.264 -2.124 ----- RESID 156 (V): -5.482 ----- -1.121 4.814 2.250 ----- RESID 157 (A): 0.218 ----- 1.865 1.956 ----- ----- RESID 158 (V): -4.921 ----- 2.032 4.295 -0.848 ----- RESID 159 (L): -0.580 ----- 1.351 4.901 -1.079 ----- RESID 160 (V): -1.405 ----- 1.562 6.562 -2.377 ----- RESID 161 (V): -1.418 ----- 0.535 5.653 0.360 ----- RESID 162 (I): ----- ----- 1.953 5.273 2.222 ----- RESID 163 (P): ----- ----- 0.509 -0.171 0.594 ----- RESID 164 (Q): -2.077 ----- 1.174 2.575 -0.326 ----- RESID 165 (G): 1.673 ----- -0.643 -0.100 ----- ----- RESID 166 (M): -0.220 ----- -0.944 -2.158 0.594 ----- RESID 167 (D): 0.230 ----- ----- 1.041 1.262 ----- RESID 168 (T): ----- ----- ----- -1.941 1.327 ----- RESID 169 (S): ----- ----- 0.360 2.183 -0.198 ----- RESID 170 (N): ----- ----- ----- -1.063 ----- ----- RESID 171 (M): ----- ----- 1.264 ----- -0.915 ----- RESID 173 (V): ----- ----- ----- 0.561 1.115 ----- RESID 174 (F): 0.360 ----- -0.986 0.274 ----- ----- RESID 175 (V): -0.101 ----- -0.311 -0.078 1.294 ----- RESID 176 (Q): -2.215 ----- 0.014 0.031 0.107 ----- RESID 177 (Q): -1.787 ----- 1.922 1.334 0.428 ----- RESID 178 (Y): 4.327 ----- 0.396 1.031 0.064 ----- RESID 179 (A): 1.538 ----- 0.467 1.167 0.068 ----- RESID 180 (D): -1.007 ----- 0.825 -0.235 -0.174 ----- RESID 181 (T): 7.535 ----- 0.059 1.128 0.265 ----- RESID 182 (V): -1.085 ----- -0.445 0.983 -0.174 ----- RESID 183 (K): 0.103 ----- ----- -5.263 ----- ----- RESID 184 (Y): 0.714 ----- 0.035 -0.790 ----- ----- RESID 185 (L): -0.207 ----- 0.851 -0.810 0.475 ----- RESID 186 (S): 2.090 ----- -0.219 0.983 -1.214 ----- RESID 187 (E): 0.122 ----- ----- -1.225 -0.237 ----- DATA CS_STAT_INFO N RMS: 4.154 ppm Count: 260 Average Difference: 1.020 +/- 4.035 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.900 ppm Count: 265 Average Difference: -0.622 +/- 1.799 ppm DATA CS_STAT_INFO CA RMS: 2.692 ppm Count: 291 Average Difference: -0.879 +/- 2.549 ppm DATA CS_STAT_INFO CB RMS: 1.924 ppm Count: 244 Average Difference: -0.029 +/- 1.928 ppm DATA CS_STAT_INFO HN RMS: 0.972 ppm Count: 53 Average Difference: -0.535 +/- 0.820 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.533 121.533 118.003 3.530 RESID 2 (Q): C 179.954 179.954 174.336 5.618 RESID 2 (Q): CA 59.812 59.812 55.867 3.945 RESID 2 (Q): CB 30.353 30.353 29.898 0.455 RESID 3 (Y): N 121.931 121.931 122.816 -0.885 RESID 3 (Y): C 177.449 177.449 174.115 3.334 RESID 3 (Y): CA 58.391 58.391 57.401 0.990 RESID 3 (Y): CB 40.712 40.712 37.824 2.888 RESID 4 (E): N 116.645 116.645 123.107 -6.462 RESID 4 (E): C 174.487 174.487 174.493 -0.006 RESID 4 (E): CA 55.358 55.358 53.789 1.569 RESID 4 (E): CB 33.976 33.976 32.896 1.080 RESID 5 (D): N 125.902 125.902 119.806 6.096 RESID 5 (D): C 175.591 175.591 177.129 -1.538 RESID 5 (D): CA 55.165 55.165 54.356 0.809 RESID 5 (D): CB 32.429 32.429 40.191 -7.762 RESID 6 (G): N 116.973 116.973 111.016 5.957 RESID 6 (G): C 173.425 173.425 174.616 -1.191 RESID 6 (G): CA 45.008 45.008 45.569 -0.561 RESID 7 (K): N 122.354 122.354 118.644 3.710 RESID 7 (K): C 175.588 175.588 175.116 0.472 RESID 7 (K): CA 57.110 57.110 55.603 1.507 RESID 7 (K): CB 32.253 32.253 33.959 -1.706 RESID 8 (Q): N 115.549 115.549 115.341 0.208 RESID 8 (Q): C 174.189 174.189 173.758 0.431 RESID 8 (Q): CA 59.511 59.511 56.664 2.846 RESID 8 (Q): CB 27.197 27.197 32.474 -5.277 RESID 9 (Y): N 111.793 111.793 111.832 -0.039 RESID 9 (Y): C 172.240 172.240 174.039 -1.799 RESID 9 (Y): CA 55.156 55.156 55.561 -0.405 RESID 9 (Y): CB 41.288 41.288 40.287 1.001 RESID 10 (T): N 111.789 111.789 117.316 -5.527 RESID 10 (T): C 174.550 174.550 174.845 -0.295 RESID 10 (T): CA 60.350 60.350 62.064 -1.714 RESID 10 (T): CB 71.600 71.600 69.558 2.042 RESID 11 (T): N 121.004 121.004 120.308 0.696 RESID 11 (T): C 175.409 175.409 174.501 0.908 RESID 11 (T): CA 62.856 62.856 62.697 0.159 RESID 11 (T): CB 69.720 69.720 68.884 0.836 RESID 12 (L): N 129.283 129.283 126.513 2.770 RESID 12 (L): C 177.517 177.517 177.340 0.177 RESID 12 (L): CA 55.898 55.898 54.764 1.134 RESID 12 (L): CB 41.632 41.632 42.535 -0.903 RESID 13 (E): N 123.334 123.334 118.155 5.179 RESID 13 (E): C 176.812 176.812 175.894 0.918 RESID 13 (E): CA 58.583 58.583 56.232 2.351 RESID 13 (E): CB 29.911 29.911 29.992 -0.081 RESID 14 (A): N 123.181 123.181 122.910 0.271 RESID 14 (A): C 179.173 179.173 174.678 4.495 RESID 14 (A): CA 55.061 55.061 50.019 5.042 RESID 14 (A): CB 32.877 32.877 32.521 0.356 RESID 15 (W): C 179.425 179.425 175.338 4.087 RESID 15 (W): CA 58.960 58.960 56.887 2.073 RESID 15 (W): CB 29.529 29.529 29.885 -0.356 RESID 16 (L): N 118.671 118.671 115.697 2.974 RESID 16 (L): C 178.461 178.461 176.574 1.887 RESID 16 (L): CA 58.246 58.246 53.315 4.931 RESID 16 (L): CB 41.369 41.369 43.956 -2.587 RESID 16 (L): H 9.180 9.180 7.926 1.254 RESID 17 (L): N 118.515 118.515 127.950 -9.435 RESID 17 (L): C 178.787 178.787 177.886 0.901 RESID 17 (L): CA 57.832 57.832 55.518 2.314 RESID 17 (L): CB 41.395 41.395 41.669 -0.274 RESID 18 (M): N 120.633 120.633 121.218 -0.585 RESID 18 (M): C 180.469 180.469 175.738 4.731 RESID 18 (M): CA 60.277 60.277 55.641 4.636 RESID 19 (A): N 123.958 123.958 124.276 -0.318 RESID 19 (A): C 178.210 178.210 176.159 2.051 RESID 19 (A): CA 55.468 55.468 51.357 4.111 RESID 19 (A): CB 17.865 17.865 18.567 -0.702 RESID 19 (A): H 9.398 9.398 7.374 2.024 RESID 20 (F): C 176.674 176.674 176.537 0.137 RESID 20 (F): CA 62.546 62.546 58.473 4.073 RESID 20 (F): CB 38.697 38.697 39.457 -0.760 RESID 21 (T): N 109.220 109.220 114.229 -5.009 RESID 21 (T): C 174.203 174.203 173.621 0.582 RESID 21 (T): CA 66.052 66.052 64.512 1.540 RESID 21 (T): CB 68.956 68.956 69.433 -0.477 RESID 22 (A): N 123.662 123.662 119.729 3.933 RESID 22 (A): C 179.488 179.488 175.529 3.959 RESID 22 (A): CA 54.847 54.847 51.190 3.657 RESID 22 (A): CB 17.801 17.801 20.299 -2.498 RESID 23 (L): N 118.917 118.917 129.148 -10.231 RESID 23 (L): C 178.028 178.028 174.406 3.622 RESID 23 (L): CA 57.713 57.713 53.343 4.370 RESID 23 (L): CB 41.506 41.506 42.928 -1.423 RESID 23 (L): H 8.581 8.581 9.184 -0.603 RESID 24 (A): N 119.931 119.931 130.896 -10.965 RESID 24 (A): C 180.617 180.617 176.466 4.151 RESID 24 (A): CA 55.350 55.350 50.088 5.262 RESID 24 (A): CB 17.583 17.583 20.240 -2.657 RESID 25 (L): N 119.691 119.691 128.504 -8.813 RESID 25 (L): C 178.752 178.752 175.186 3.566 RESID 25 (L): CA 58.078 58.078 54.130 3.948 RESID 25 (L): CB 43.597 43.597 43.069 0.528 RESID 25 (L): H 9.179 9.179 8.716 0.463 RESID 26 (E): N 119.651 119.651 123.269 -3.618 RESID 26 (E): C 179.334 179.334 173.724 5.610 RESID 26 (E): CA 59.584 59.584 54.952 4.632 RESID 26 (E): CB 27.202 27.202 32.697 -5.495 RESID 27 (L): N 119.661 119.661 120.643 -0.982 RESID 27 (L): C 177.377 177.377 174.157 3.220 RESID 27 (L): CA 57.887 57.887 52.697 5.190 RESID 27 (L): CB 41.591 41.591 43.938 -2.347 RESID 27 (L): H 9.410 9.410 8.383 1.027 RESID 28 (T): N 118.484 118.484 120.599 -2.115 RESID 28 (T): C 175.898 175.898 173.740 2.158 RESID 28 (T): CA 67.459 67.459 64.105 3.354 RESID 28 (T): CB 67.948 67.948 69.010 -1.062 RESID 29 (A): N 122.643 122.643 114.568 8.075 RESID 29 (A): C 179.717 179.717 175.828 3.889 RESID 29 (A): CA 55.919 55.919 50.284 5.635 RESID 29 (A): CB 16.837 16.837 18.273 -1.436 RESID 29 (A): H 8.302 8.302 7.863 0.439 RESID 30 (L): N 117.408 117.408 122.420 -5.012 RESID 30 (L): C 178.143 178.143 174.739 3.404 RESID 30 (L): CA 57.384 57.384 55.934 1.450 RESID 30 (L): CB 41.679 41.679 41.217 0.462 RESID 30 (L): H 8.412 8.412 9.231 -0.819 RESID 31 (W): C 179.053 179.053 175.667 3.386 RESID 31 (W): CA 59.005 59.005 56.468 2.537 RESID 31 (W): CB 28.142 28.142 30.643 -2.501 RESID 32 (F): N 119.195 119.195 121.351 -2.156 RESID 32 (F): C 177.770 177.770 176.039 1.731 RESID 32 (F): CA 61.557 61.557 59.998 1.559 RESID 32 (F): CB 38.384 38.384 38.591 -0.207 RESID 32 (F): H 9.374 9.374 8.596 0.778 RESID 33 (Q): C 177.477 177.477 176.969 0.508 RESID 33 (Q): CA 56.613 56.613 58.072 -1.458 RESID 33 (Q): CB 29.433 29.433 27.597 1.836 RESID 34 (H): N 115.948 115.948 114.585 1.363 RESID 34 (H): C 175.548 175.548 177.218 -1.670 RESID 34 (H): CA 58.733 58.733 57.587 1.147 RESID 34 (H): CB 32.084 32.084 27.585 4.499 RESID 34 (H): H 9.621 9.621 7.046 2.575 RESID 35 (V): N 116.902 116.902 119.437 -2.535 RESID 35 (V): C 177.853 177.853 178.242 -0.389 RESID 35 (V): CA 64.075 64.075 64.970 -0.895 RESID 35 (V): CB 30.626 30.626 30.961 -0.335 RESID 36 (M): N 114.145 114.145 121.242 -7.097 RESID 36 (M): C 175.905 175.905 178.205 -2.300 RESID 36 (M): CA 60.013 60.013 61.718 -1.705 RESID 36 (M): CB 38.594 38.594 38.887 -0.293 RESID 36 (M): H 7.605 7.605 7.670 -0.065 RESID 37 (L): N 111.740 111.740 117.792 -6.052 RESID 37 (L): C 177.937 177.937 178.640 -0.703 RESID 37 (L): CA 58.356 58.356 57.914 0.442 RESID 37 (L): CB 28.114 28.114 28.703 -0.589 RESID 37 (L): H 7.121 7.121 7.624 -0.503 RESID 38 (L): N 119.304 119.304 119.772 -0.468 RESID 38 (L): C 176.457 176.457 178.843 -2.386 RESID 38 (L): CA 59.519 59.519 59.491 0.028 RESID 38 (L): CB 30.795 30.795 29.803 0.992 RESID 39 (K): N 121.418 121.418 115.004 6.414 RESID 39 (K): C 176.790 176.790 177.260 -0.470 RESID 39 (K): CA 57.471 57.471 58.595 -1.124 RESID 39 (K): CB 32.650 32.650 32.932 -0.282 RESID 39 (K): H 9.359 9.359 8.198 1.161 RESID 40 (P): N 114.948 114.948 119.425 -4.477 RESID 40 (P): C 176.162 176.162 176.540 -0.378 RESID 40 (P): CA 60.451 60.451 62.942 -2.491 RESID 40 (P): CB 42.058 42.058 41.564 0.494 RESID 41 (H): N 120.229 120.229 115.155 5.074 RESID 42 (V): N 118.166 118.166 119.048 -0.882 RESID 42 (V): C 179.261 179.261 177.833 1.428 RESID 42 (V): CA 67.223 67.223 65.541 1.682 RESID 42 (V): CB 30.941 30.941 30.174 0.766 RESID 43 (L): N 115.946 115.946 121.482 -5.536 RESID 43 (L): C 178.293 178.293 178.925 -0.632 RESID 43 (L): CA 57.129 57.129 58.585 -1.456 RESID 43 (L): CB 41.030 41.030 41.578 -0.548 RESID 44 (C): N 115.006 115.006 122.233 -7.227 RESID 44 (C): C 177.484 177.484 177.189 0.295 RESID 44 (C): CA 59.760 59.760 62.782 -3.022 RESID 44 (C): CB 30.651 30.651 27.364 3.287 RESID 44 (C): H 7.683 7.683 8.091 -0.408 RESID 45 (I): N 119.384 119.384 120.296 -0.912 RESID 45 (I): C 179.575 179.575 178.843 0.732 RESID 45 (I): CA 62.068 62.068 64.081 -2.013 RESID 45 (I): CB 33.583 33.583 38.486 -4.903 RESID 46 (Y): N 120.126 120.126 119.326 0.800 RESID 46 (Y): C 178.397 178.397 177.719 0.678 RESID 46 (Y): CA 59.129 59.129 62.119 -2.990 RESID 46 (Y): CB 35.347 35.347 38.163 -2.817 RESID 46 (Y): H 8.958 8.958 8.703 0.255 RESID 47 (E): N 121.779 121.779 119.092 2.687 RESID 47 (E): C 179.907 179.907 177.367 2.540 RESID 47 (E): CA 57.985 57.985 59.191 -1.206 RESID 47 (E): CB 27.290 27.290 29.448 -2.158 RESID 47 (E): H 9.681 9.681 8.241 1.440 RESID 48 (R): N 119.188 119.188 116.840 2.348 RESID 48 (R): C 181.638 181.638 177.225 4.413 RESID 48 (R): CA 60.299 60.299 57.869 2.430 RESID 48 (R): CB 30.167 30.167 30.264 -0.097 RESID 48 (R): H 9.213 9.213 7.507 1.706 RESID 49 (V): N 121.326 121.326 119.521 1.805 RESID 49 (V): C 177.326 177.326 174.477 2.849 RESID 49 (V): CA 66.624 66.624 61.400 5.224 RESID 49 (V): CB 31.280 31.280 32.458 -1.178 RESID 50 (A): N 122.955 122.955 124.310 -1.355 RESID 50 (A): C 179.594 179.594 175.867 3.727 RESID 50 (A): CA 55.902 55.902 48.334 7.568 RESID 50 (A): CB 16.623 16.623 18.646 -2.023 RESID 51 (L): C 177.990 177.990 176.387 1.603 RESID 51 (L): CA 57.285 57.285 54.562 2.724 RESID 51 (L): CB 41.369 41.369 41.911 -0.542 RESID 52 (F): N 122.707 122.707 121.478 1.229 RESID 52 (F): C 179.142 179.142 174.908 4.234 RESID 52 (F): CA 62.518 62.518 58.876 3.642 RESID 52 (F): CB 38.538 38.538 37.883 0.655 RESID 52 (F): H 8.863 8.863 8.597 0.266 RESID 53 (G): N 110.801 110.801 106.508 4.293 RESID 53 (G): C 175.378 175.378 173.502 1.876 RESID 53 (G): CA 48.024 48.024 45.189 2.835 RESID 53 (G): H 9.027 9.027 7.506 1.521 RESID 54 (V): N 121.926 121.926 122.503 -0.577 RESID 54 (V): C 177.035 177.035 175.452 1.583 RESID 54 (V): CA 67.448 67.448 60.940 6.508 RESID 54 (V): CB 31.246 31.246 35.064 -3.818 RESID 54 (V): H 7.948 7.948 8.099 -0.151 RESID 55 (L): N 119.894 119.894 124.871 -4.977 RESID 55 (L): C 178.175 178.175 175.950 2.225 RESID 55 (L): CA 58.490 58.490 54.681 3.808 RESID 55 (L): CB 42.145 42.145 42.827 -0.682 RESID 55 (L): H 8.646 8.646 8.327 0.319 RESID 56 (G): N 106.262 106.262 111.524 -5.262 RESID 56 (G): C 174.618 174.618 173.397 1.221 RESID 56 (G): CA 47.533 47.533 44.072 3.461 RESID 57 (A): N 123.002 123.002 129.312 -6.310 RESID 57 (A): C 178.688 178.688 175.885 2.803 RESID 57 (A): CA 55.548 55.548 50.799 4.749 RESID 57 (A): CB 18.065 18.065 21.569 -3.504 RESID 58 (A): N 118.866 118.866 129.555 -10.689 RESID 58 (A): C 179.348 179.348 176.136 3.212 RESID 58 (A): CA 54.763 54.763 51.607 3.156 RESID 58 (A): CB 17.898 17.898 21.238 -3.340 RESID 58 (A): H 8.674 8.674 9.044 -0.370 RESID 59 (L): N 115.384 115.384 123.650 -8.266 RESID 59 (L): C 177.654 177.654 175.559 2.095 RESID 59 (L): CA 57.387 57.387 51.998 5.389 RESID 59 (L): CB 41.209 41.209 44.018 -2.809 RESID 60 (I): N 116.140 116.140 126.333 -10.193 RESID 60 (I): C 180.024 180.024 175.579 4.445 RESID 60 (I): CA 64.263 64.263 59.699 4.564 RESID 60 (I): CB 37.240 37.240 39.594 -2.354 RESID 61 (G): N 110.127 110.127 111.389 -1.262 RESID 61 (G): C 173.716 173.716 173.258 0.458 RESID 61 (G): CA 45.617 45.617 42.600 3.017 RESID 61 (G): CB 34.334 34.334 33.191 1.143 RESID 61 (G): H 9.046 9.046 7.891 1.155 RESID 62 (A): N 118.949 118.949 125.226 -6.277 RESID 62 (A): C 176.192 176.192 176.157 0.035 RESID 62 (A): CA 53.268 53.268 51.167 2.101 RESID 62 (A): CB 19.138 19.138 18.260 0.878 RESID 62 (A): H 8.066 8.066 8.096 -0.030 RESID 63 (I): N 116.800 116.800 122.289 -5.489 RESID 63 (I): CA 66.739 66.739 61.553 5.186 RESID 63 (I): CB 37.947 37.947 37.884 0.063 RESID 64 (A): N 123.957 123.957 122.445 1.512 RESID 64 (A): CA 52.934 52.934 53.292 -0.358 RESID 64 (A): CB 19.428 19.428 18.546 0.882 RESID 65 (P): N 128.226 128.226 132.908 -4.682 RESID 65 (P): CA 65.350 65.350 62.606 2.744 RESID 66 (K): N 116.618 116.618 123.093 -6.475 RESID 66 (K): C 177.500 177.500 177.475 0.025 RESID 66 (K): CA 56.547 56.547 57.847 -1.300 RESID 67 (T): N 128.179 128.179 125.394 2.785 RESID 67 (T): C 177.906 177.906 178.120 -0.214 RESID 67 (T): CA 60.452 60.452 64.409 -3.957 RESID 67 (T): CB 69.948 69.948 68.516 1.432 RESID 68 (P): N 129.713 129.713 135.906 -6.193 RESID 68 (P): C 177.070 177.070 179.247 -2.177 RESID 68 (P): CA 63.315 63.315 66.127 -2.812 RESID 68 (P): CB 32.458 32.458 31.125 1.333 RESID 69 (L): N 121.517 121.517 117.966 3.551 RESID 69 (L): C 179.448 179.448 178.185 1.263 RESID 69 (L): CA 57.389 57.389 56.850 0.539 RESID 69 (L): H 8.882 8.882 8.318 0.564 RESID 70 (R): N 114.028 114.028 122.277 -8.249 RESID 70 (R): C 177.925 177.925 178.244 -0.319 RESID 70 (R): CA 58.429 58.429 59.759 -1.330 RESID 70 (R): CB 29.391 29.391 30.321 -0.930 RESID 70 (R): H 8.202 8.202 7.865 0.337 RESID 71 (Y): N 121.740 121.740 119.599 2.141 RESID 71 (Y): CA 57.374 57.374 61.623 -4.249 RESID 71 (Y): H 8.136 8.136 7.945 0.191 RESID 72 (V): N 118.416 118.416 119.634 -1.218 RESID 72 (V): C 177.702 177.702 177.715 -0.013 RESID 72 (V): CA 66.098 66.098 65.231 0.867 RESID 72 (V): CB 31.343 31.343 31.714 -0.371 RESID 73 (A): N 120.283 120.283 124.629 -4.346 RESID 73 (A): C 179.763 179.763 179.629 0.134 RESID 73 (A): CA 55.785 55.785 57.297 -1.512 RESID 73 (A): CB 19.265 19.265 19.007 0.258 RESID 73 (A): H 9.015 9.015 8.219 0.796 RESID 74 (M): N 115.547 115.547 119.629 -4.082 RESID 74 (M): C 177.223 177.223 178.296 -1.073 RESID 74 (M): CA 61.023 61.023 58.319 2.704 RESID 74 (M): CB 33.777 33.777 31.439 2.338 RESID 74 (M): H 8.163 8.163 7.913 0.250 RESID 75 (V): N 118.690 118.690 121.149 -2.459 RESID 75 (V): C 177.166 177.166 177.632 -0.466 RESID 75 (V): CA 67.581 67.581 65.341 2.240 RESID 75 (V): CB 31.408 31.408 30.849 0.559 RESID 75 (V): H 7.554 7.554 7.684 -0.130 RESID 76 (I): N 118.959 118.959 119.660 -0.701 RESID 76 (I): C 178.680 178.680 177.512 1.168 RESID 76 (I): CA 65.839 65.839 64.022 1.817 RESID 76 (I): CB 38.414 38.414 38.679 -0.265 RESID 77 (W): N 125.440 125.440 121.795 3.645 RESID 77 (W): C 177.153 177.153 178.450 -1.297 RESID 77 (W): CA 58.779 58.779 60.363 -1.584 RESID 77 (W): CB 30.494 30.494 28.608 1.886 RESID 77 (W): H 9.515 9.515 8.671 0.844 RESID 78 (L): N 118.968 118.968 119.965 -0.997 RESID 78 (L): C 178.381 178.381 177.955 0.426 RESID 78 (L): CA 58.041 58.041 58.024 0.017 RESID 78 (L): CB 43.807 43.807 41.437 2.370 RESID 78 (L): H 9.367 9.367 8.575 0.792 RESID 79 (Y): N 118.181 118.181 120.058 -1.877 RESID 79 (Y): C 176.777 176.777 178.027 -1.250 RESID 79 (Y): CA 62.849 62.849 61.222 1.627 RESID 79 (Y): CB 17.827 17.827 18.148 -0.321 RESID 80 (S): N 114.286 114.286 112.830 1.456 RESID 80 (S): C 175.943 175.943 176.843 -0.900 RESID 80 (S): CA 63.515 63.515 61.382 2.134 RESID 80 (S): CB 63.941 63.941 63.054 0.887 RESID 81 (A): N 121.070 121.070 121.829 -0.759 RESID 81 (A): C 178.208 178.208 179.255 -1.047 RESID 81 (A): CA 55.224 55.224 54.621 0.603 RESID 81 (A): CB 17.897 17.897 18.719 -0.822 RESID 82 (F): N 117.560 117.560 115.651 1.909 RESID 82 (F): C 176.975 176.975 177.423 -0.448 RESID 82 (F): CA 62.132 62.132 58.701 3.431 RESID 82 (F): CB 38.497 38.497 38.739 -0.242 RESID 83 (R): N 117.110 117.110 118.383 -1.273 RESID 83 (R): C 178.637 178.637 176.433 2.204 RESID 83 (R): CA 60.291 60.291 56.649 3.642 RESID 84 (G): N 105.915 105.915 111.842 -5.927 RESID 84 (G): C 177.091 177.091 174.618 2.473 RESID 84 (G): CA 46.128 46.128 45.203 0.925 RESID 84 (G): CB 31.652 31.652 31.363 0.289 RESID 85 (V): N 124.985 124.985 121.219 3.766 RESID 85 (V): C 176.387 176.387 177.516 -1.129 RESID 85 (V): CA 66.960 66.960 65.319 1.641 RESID 85 (V): CB 31.066 31.066 30.619 0.447 RESID 86 (Q): N 116.522 116.522 119.247 -2.725 RESID 86 (Q): C 179.586 179.586 177.575 2.011 RESID 86 (Q): CA 59.505 59.505 58.935 0.570 RESID 86 (Q): CB 28.762 28.762 28.575 0.187 RESID 87 (L): N 121.211 121.211 119.814 1.397 RESID 87 (L): C 178.396 178.396 179.603 -1.207 RESID 87 (L): CA 57.847 57.847 57.062 0.785 RESID 87 (L): CB 41.924 41.924 42.516 -0.592 RESID 87 (L): H 8.955 8.955 7.460 1.495 RESID 88 (T): N 108.251 108.251 115.686 -7.435 RESID 88 (T): C 180.013 180.013 175.428 4.585 RESID 88 (T): CA 65.112 65.112 64.663 0.449 RESID 88 (T): CB 68.805 68.805 68.435 0.370 RESID 88 (T): H 8.764 8.764 7.960 0.804 RESID 89 (Y): N 127.947 127.947 122.360 5.587 RESID 89 (Y): C 177.244 177.244 177.918 -0.674 RESID 89 (Y): CA 69.353 69.353 66.515 2.838 RESID 89 (Y): CB 69.631 69.631 67.915 1.716 RESID 89 (Y): H 9.868 9.868 8.062 1.806 RESID 90 (E): N 121.163 121.163 120.444 0.719 RESID 90 (E): C 178.671 178.671 176.782 1.889 RESID 90 (E): CA 69.346 69.346 67.662 1.685 RESID 90 (E): CB 28.903 28.903 29.036 -0.133 RESID 90 (E): H 8.515 8.515 8.906 -0.391 RESID 91 (H): C 177.605 177.605 176.917 0.688 RESID 91 (H): CA 57.085 57.085 59.646 -2.561 RESID 91 (H): CB 34.128 34.128 29.359 4.769 RESID 92 (T): N 115.463 115.463 111.021 4.442 RESID 92 (T): C 176.189 176.189 176.672 -0.483 RESID 92 (T): CA 67.058 67.058 65.527 1.531 RESID 92 (T): CB 68.564 68.564 68.740 -0.176 RESID 92 (T): H 9.550 9.550 7.787 1.763 RESID 93 (M): N 117.153 117.153 120.344 -3.191 RESID 93 (M): C 176.972 176.972 178.653 -1.681 RESID 93 (M): CA 62.369 62.369 57.779 4.590 RESID 93 (M): CB 33.515 33.515 32.286 1.229 RESID 94 (L): N 117.981 117.981 120.598 -2.617 RESID 94 (L): C 180.455 180.455 179.168 1.287 RESID 94 (L): CA 57.489 57.489 58.263 -0.774 RESID 94 (L): CB 41.432 41.432 41.954 -0.522 RESID 94 (L): H 8.497 8.497 9.165 -0.668 RESID 95 (Q): N 108.267 108.267 108.286 -0.019 RESID 95 (Q): C 178.331 178.331 177.363 0.968 RESID 95 (Q): CA 57.604 57.604 57.402 0.202 RESID 96 (L): N 118.174 118.174 123.766 -5.592 RESID 96 (L): C 177.842 177.842 179.486 -1.644 RESID 96 (L): CA 57.747 57.747 59.435 -1.688 RESID 96 (L): CB 41.721 41.721 41.714 0.007 RESID 97 (Y): N 117.359 117.359 117.877 -0.518 RESID 97 (Y): CA 57.581 57.581 60.858 -3.277 RESID 97 (Y): H 8.485 8.485 8.502 -0.017 RESID 98 (P): N 130.765 130.765 133.639 -2.874 RESID 98 (P): C 177.255 177.255 178.354 -1.099 RESID 98 (P): CA 63.847 63.847 64.265 -0.418 RESID 98 (P): CB 34.331 34.331 32.943 1.388 RESID 99 (S): N 107.448 107.448 113.914 -6.466 RESID 99 (S): C 175.602 175.602 174.783 0.819 RESID 99 (S): CA 58.145 58.145 60.105 -1.960 RESID 99 (S): CB 64.506 64.506 63.661 0.845 RESID 100 (P): N 130.137 130.137 132.330 -2.193 RESID 100 (P): C 175.374 175.374 175.360 0.014 RESID 100 (P): CA 57.323 57.323 56.880 0.443 RESID 100 (P): CB 25.642 25.642 25.971 -0.329 RESID 101 (F): N 106.084 106.084 112.575 -6.491 RESID 101 (F): C 174.992 174.992 176.307 -1.315 RESID 101 (F): CA 60.852 60.852 60.250 0.602 RESID 101 (F): CB 68.768 68.768 68.977 -0.209 RESID 102 (A): N 120.614 120.614 122.327 -1.713 RESID 102 (A): C 176.810 176.810 177.078 -0.268 RESID 102 (A): CA 54.355 54.355 53.811 0.544 RESID 102 (A): CB 37.018 37.018 37.358 -0.340 RESID 102 (A): H 7.383 7.383 7.820 -0.437 RESID 103 (T): N 112.507 112.507 112.359 0.148 RESID 103 (T): C 175.666 175.666 173.186 2.480 RESID 103 (T): CA 59.838 59.838 62.650 -2.812 RESID 103 (T): CB 67.623 67.623 68.296 -0.673 RESID 103 (T): H 9.278 9.278 8.119 1.159 RESID 104 (C): N 122.754 122.754 118.529 4.225 RESID 104 (C): C 174.474 174.474 176.195 -1.721 RESID 104 (C): CA 64.988 64.988 59.105 5.883 RESID 104 (C): CB 42.988 42.988 28.282 14.707 RESID 104 (C): H 9.934 9.934 8.197 1.737 RESID 105 (D): N 121.350 121.350 121.036 0.314 RESID 105 (D): C 180.866 180.866 179.543 1.323 RESID 105 (D): CA 55.287 55.287 55.395 -0.108 RESID 105 (D): CB 41.030 41.030 40.213 0.817 RESID 105 (D): H 8.153 8.153 8.893 -0.740 RESID 106 (S): N 116.173 116.173 113.429 2.744 RESID 106 (S): C 176.320 176.320 176.517 -0.197 RESID 106 (S): CA 61.508 61.508 61.844 -0.336 RESID 106 (S): CB 62.253 62.253 62.493 -0.240 RESID 107 (D): N 120.364 120.364 122.451 -2.087 RESID 107 (D): C 179.072 179.072 178.475 0.597 RESID 107 (D): CA 57.042 57.042 57.030 0.012 RESID 107 (D): CB 42.412 42.412 40.462 1.950 RESID 108 (V): N 112.506 112.506 119.468 -6.962 RESID 108 (V): C 175.472 175.472 177.935 -2.463 RESID 108 (V): CA 61.483 61.483 65.729 -4.246 RESID 108 (V): CB 32.076 32.076 31.462 0.614 RESID 109 (R): N 112.150 112.150 120.391 -8.241 RESID 109 (R): C 177.635 177.635 177.809 -0.174 RESID 109 (R): CA 59.172 59.172 59.036 0.136 RESID 109 (R): CB 29.905 29.905 30.092 -0.187 RESID 110 (F): N 116.511 116.511 120.460 -3.949 RESID 110 (F): C 179.316 179.316 178.661 0.655 RESID 110 (F): CA 58.681 58.681 61.156 -2.475 RESID 110 (F): CB 40.215 40.215 40.094 0.121 RESID 111 (P): N 120.286 120.286 119.080 1.206 RESID 111 (P): C 179.304 179.304 177.854 1.450 RESID 111 (P): CA 65.848 65.848 67.143 -1.295 RESID 111 (P): CB 30.872 30.872 31.263 -0.391 RESID 112 (E): N 120.494 120.494 118.870 1.624 RESID 112 (E): C 177.165 177.165 178.763 -1.598 RESID 112 (E): CA 62.047 62.047 61.964 0.083 RESID 112 (E): CB 38.096 38.096 38.154 -0.058 RESID 113 (W): N 111.820 111.820 120.048 -8.228 RESID 113 (W): C 182.291 182.291 178.160 4.131 RESID 113 (W): CA 53.381 53.381 60.636 -7.255 RESID 113 (W): CB 37.944 37.944 37.647 0.297 RESID 113 (W): H 9.706 9.706 7.490 2.216 RESID 114 (L): N 120.388 120.388 120.237 0.151 RESID 114 (L): C 176.327 176.327 176.704 -0.377 RESID 114 (L): CA 55.589 55.589 55.738 -0.149 RESID 114 (L): CB 41.351 41.351 41.571 -0.220 RESID 115 (P): N 120.917 120.917 118.558 2.359 RESID 115 (P): C 177.056 177.056 176.847 0.209 RESID 115 (P): CA 61.148 61.148 62.996 -1.848 RESID 115 (P): CB 30.280 30.280 31.758 -1.478 RESID 116 (L): N 105.688 105.688 105.058 0.630 RESID 116 (L): C 178.163 178.163 176.235 1.928 RESID 116 (L): CA 58.746 58.746 54.716 4.030 RESID 117 (D): N 116.302 116.302 120.825 -4.523 RESID 117 (D): C 177.528 177.528 175.189 2.339 RESID 117 (D): CA 61.019 61.019 60.651 0.368 RESID 117 (D): CB 41.252 41.252 42.484 -1.232 RESID 118 (K): N 118.983 118.983 128.286 -9.303 RESID 118 (K): C 179.230 179.230 177.792 1.438 RESID 118 (K): CA 56.847 56.847 56.498 0.349 RESID 118 (K): CB 32.664 32.664 34.500 -1.836 RESID 118 (K): H 7.538 7.538 9.138 -1.600 RESID 119 (W): N 113.575 113.575 112.344 1.231 RESID 119 (W): C 177.867 177.867 177.478 0.389 RESID 119 (W): CA 48.279 48.279 46.799 1.480 RESID 120 (V): N 113.149 113.149 121.544 -8.395 RESID 120 (V): C 180.058 180.058 178.839 1.219 RESID 120 (V): CA 58.651 58.651 65.564 -6.913 RESID 120 (V): CB 31.821 31.821 30.960 0.861 RESID 120 (V): H 8.936 8.936 8.825 0.111 RESID 121 (P): N 120.950 120.950 119.306 1.644 RESID 121 (P): C 178.888 178.888 179.353 -0.465 RESID 121 (P): CA 65.185 65.185 65.479 -0.294 RESID 121 (P): CB 31.781 31.781 30.723 1.058 RESID 122 (Q): N 116.304 116.304 122.047 -5.743 RESID 122 (Q): C 174.326 174.326 177.731 -3.405 RESID 122 (Q): CA 58.463 58.463 59.322 -0.859 RESID 122 (Q): CB 38.077 38.077 38.637 -0.560 RESID 122 (Q): H 9.809 9.809 8.056 1.753 RESID 123 (V): N 113.254 113.254 118.648 -5.394 RESID 123 (V): C 175.777 175.777 178.265 -2.488 RESID 123 (V): CA 61.689 61.689 66.144 -4.455 RESID 123 (V): CB 35.373 35.373 31.463 3.910 RESID 123 (V): H 8.219 8.219 8.891 -0.672 RESID 124 (F): N 112.242 112.242 119.940 -7.698 RESID 124 (F): C 172.759 172.759 177.460 -4.701 RESID 124 (F): CA 54.716 54.716 55.080 -0.364 RESID 124 (F): CB 39.318 39.318 38.352 0.966 RESID 125 (V): N 115.233 115.233 117.466 -2.233 RESID 125 (V): C 177.034 177.034 176.612 0.422 RESID 125 (V): CA 61.950 61.950 64.212 -2.262 RESID 125 (V): CB 33.376 33.376 30.894 2.482 RESID 125 (V): H 7.799 7.799 8.044 -0.245 RESID 126 (A): N 130.709 130.709 121.737 8.972 RESID 126 (A): C 175.920 175.920 177.713 -1.793 RESID 126 (A): CA 54.493 54.493 53.816 0.677 RESID 126 (A): CB 17.215 17.215 18.700 -1.485 RESID 126 (A): H 9.014 9.014 7.583 1.431 RESID 127 (N): N 110.735 110.735 115.645 -4.910 RESID 127 (N): C 174.765 174.765 175.086 -0.321 RESID 127 (N): CA 53.439 53.439 54.619 -1.180 RESID 127 (N): CB 40.322 40.322 38.470 1.852 RESID 128 (S): N 116.473 116.473 115.738 0.735 RESID 128 (S): C 180.211 180.211 175.672 4.539 RESID 128 (S): CA 59.245 59.245 58.373 0.872 RESID 128 (S): CB 65.657 65.657 63.522 2.135 RESID 129 (F): N 123.909 123.909 125.478 -1.569 RESID 129 (F): C 178.812 178.812 177.855 0.957 RESID 129 (F): CA 61.696 61.696 58.916 2.780 RESID 129 (F): CB 38.085 38.085 37.850 0.235 RESID 130 (V): N 120.105 120.105 120.251 -0.146 RESID 130 (V): C 176.103 176.103 177.644 -1.541 RESID 130 (V): CA 67.485 67.485 65.636 1.849 RESID 130 (V): CB 30.323 30.323 31.329 -1.006 RESID 131 (V): N 120.839 120.839 119.167 1.672 RESID 131 (V): C 177.627 177.627 177.887 -0.260 RESID 131 (V): CA 67.222 67.222 66.224 0.998 RESID 131 (V): CB 31.544 31.544 31.579 -0.035 RESID 132 (K): N 120.348 120.348 120.130 0.218 RESID 132 (K): C 180.306 180.306 179.305 1.001 RESID 132 (K): CA 59.908 59.908 60.092 -0.184 RESID 132 (K): CB 31.975 31.975 32.070 -0.095 RESID 133 (S): N 115.295 115.295 114.868 0.427 RESID 133 (S): C 176.530 176.530 176.537 -0.007 RESID 133 (S): CA 61.239 61.239 61.431 -0.192 RESID 133 (S): CB 62.124 62.124 62.992 -0.868 RESID 134 (L): N 123.953 123.953 122.925 1.028 RESID 134 (L): C 181.408 181.408 178.933 2.475 RESID 134 (L): CA 57.670 57.670 57.579 0.091 RESID 134 (L): CB 44.198 44.198 41.454 2.744 RESID 135 (V): N 123.264 123.264 117.039 6.225 RESID 135 (V): C 177.105 177.105 177.512 -0.407 RESID 135 (V): CA 69.046 69.046 66.250 2.796 RESID 135 (V): CB 31.486 31.486 31.621 -0.135 RESID 136 (A): N 121.161 121.161 122.658 -1.497 RESID 136 (A): C 182.426 182.426 179.417 3.009 RESID 136 (A): CA 54.860 54.860 54.812 0.048 RESID 136 (A): CB 18.013 18.013 18.595 -0.582 RESID 137 (Q): N 120.951 120.951 119.206 1.745 RESID 137 (Q): CA 54.869 54.869 59.150 -4.281 RESID 138 (Q): N 118.674 118.674 120.173 -1.499 RESID 138 (Q): C 179.523 179.523 178.544 0.979 RESID 138 (Q): CA 59.125 59.125 59.874 -0.750 RESID 138 (Q): CB 29.586 29.586 28.648 0.938 RESID 139 (E): N 119.273 119.273 120.015 -0.742 RESID 139 (E): CA 59.656 59.656 59.894 -0.238 RESID 140 (K): C 177.845 177.845 178.754 -0.909 RESID 140 (K): CA 59.010 59.010 59.351 -0.341 RESID 140 (K): CB 29.843 29.843 32.416 -2.573 RESID 141 (A): N 119.796 119.796 122.122 -2.326 RESID 141 (A): C 180.881 180.881 179.188 1.693 RESID 141 (A): CA 54.711 54.711 55.616 -0.905 RESID 141 (A): CB 18.167 18.167 18.643 -0.476 RESID 142 (M): N 119.724 119.724 120.296 -0.572 RESID 142 (M): C 179.578 179.578 179.272 0.306 RESID 142 (M): CA 56.442 56.442 58.073 -1.631 RESID 142 (M): CB 18.436 18.436 17.986 0.450 RESID 143 (P): N 117.173 117.173 120.257 -3.084 RESID 143 (P): C 178.821 178.821 179.674 -0.853 RESID 143 (P): CA 63.254 63.254 65.596 -2.342 RESID 143 (P): CB 17.946 17.946 18.463 -0.517 RESID 144 (Q): N 120.660 120.660 118.574 2.086 RESID 144 (Q): C 177.307 177.307 177.715 -0.408 RESID 144 (Q): CA 57.348 57.348 57.136 0.212 RESID 144 (Q): CB 40.145 40.145 41.151 -1.006 RESID 145 (W): N 120.795 120.795 116.550 4.245 RESID 145 (W): C 178.709 178.709 175.110 3.599 RESID 145 (W): CA 59.535 59.535 57.438 2.097 RESID 145 (W): CB 29.345 29.345 29.531 -0.186 RESID 145 (W): H 8.386 8.386 7.807 0.579 RESID 146 (L): N 118.336 118.336 117.122 1.214 RESID 146 (L): C 177.115 177.115 176.900 0.215 RESID 146 (L): CA 57.793 57.793 55.302 2.491 RESID 146 (L): CB 41.616 41.616 39.147 2.469 RESID 146 (L): H 9.033 9.033 7.176 1.857 RESID 147 (L): N 123.772 123.772 113.802 9.970 RESID 147 (L): C 178.787 178.787 177.213 1.574 RESID 147 (L): CA 58.052 58.052 55.715 2.337 RESID 147 (L): CB 41.047 41.047 42.509 -1.462 RESID 147 (L): H 8.480 8.480 7.422 1.058 RESID 148 (G): N 104.457 104.457 106.322 -1.865 RESID 148 (G): C 174.667 174.667 175.105 -0.438 RESID 148 (G): CA 48.102 48.102 46.922 1.180 RESID 148 (G): CB 31.985 31.985 28.580 3.405 RESID 149 (I): N 121.815 121.815 120.897 0.918 RESID 149 (I): C 177.725 177.725 174.388 3.337 RESID 149 (I): CA 65.997 65.997 61.477 4.520 RESID 150 (F): N 118.894 118.894 116.396 2.498 RESID 150 (F): C 178.929 178.929 173.082 5.847 RESID 150 (F): CA 63.591 63.591 53.789 9.802 RESID 150 (F): CB 38.417 38.417 41.510 -3.093 RESID 151 (I): C 177.347 177.347 174.507 2.840 RESID 151 (I): CA 66.478 66.478 60.850 5.628 RESID 151 (I): CB 37.302 37.302 38.440 -1.138 RESID 152 (A): N 122.855 122.855 126.978 -4.123 RESID 152 (A): C 179.165 179.165 175.096 4.069 RESID 152 (A): CA 56.272 56.272 51.756 4.516 RESID 152 (A): CB 17.993 17.993 22.345 -4.352 RESID 153 (Y): N 116.156 116.156 117.231 -1.075 RESID 153 (Y): C 179.682 179.682 173.595 6.087 RESID 153 (Y): CA 64.391 64.391 56.553 7.838 RESID 153 (Y): CB 39.553 39.553 42.545 -2.992 RESID 153 (Y): H 8.680 8.680 8.140 0.540 RESID 154 (L): N 122.327 122.327 121.854 0.473 RESID 154 (L): C 177.336 177.336 175.524 1.812 RESID 154 (L): CA 57.905 57.905 53.556 4.349 RESID 154 (L): CB 42.009 42.009 46.409 -4.400 RESID 155 (I): N 119.079 119.079 121.017 -1.938 RESID 155 (I): C 177.589 177.589 175.020 2.569 RESID 155 (I): CA 65.996 65.996 59.041 6.955 RESID 155 (I): CB 38.179 38.179 38.515 -0.336 RESID 156 (V): N 117.551 117.551 124.330 -6.779 RESID 156 (V): C 176.163 176.163 176.779 -0.616 RESID 156 (V): CA 67.664 67.664 63.237 4.427 RESID 156 (V): CB 31.694 31.694 29.834 1.860 RESID 157 (A): N 122.470 122.470 119.440 3.030 RESID 157 (A): C 179.076 179.076 176.631 2.445 RESID 157 (A): CA 54.803 54.803 52.748 2.055 RESID 158 (V): N 116.045 116.045 118.397 -2.352 RESID 158 (V): C 177.491 177.491 174.920 2.571 RESID 158 (V): CA 67.160 67.160 63.268 3.892 RESID 158 (V): CB 31.331 31.331 33.151 -1.819 RESID 159 (L): N 116.776 116.776 117.580 -0.804 RESID 159 (L): C 178.312 178.312 176.127 2.185 RESID 159 (L): CA 57.443 57.443 53.856 3.587 RESID 159 (L): CB 41.567 41.567 43.568 -2.001 RESID 160 (V): N 118.890 118.890 120.473 -1.583 RESID 160 (V): C 177.508 177.508 176.007 1.501 RESID 160 (V): CA 67.366 67.366 61.175 6.191 RESID 160 (V): CB 31.106 31.106 32.703 -1.597 RESID 161 (V): N 118.360 118.360 123.973 -5.613 RESID 161 (V): C 176.607 176.607 176.945 -0.338 RESID 161 (V): CA 67.614 67.614 62.578 5.036 RESID 161 (V): CB 31.646 31.646 31.533 0.113 RESID 162 (I): C 176.885 176.885 174.895 1.990 RESID 162 (I): CA 63.409 63.409 57.975 5.434 RESID 162 (I): CB 39.685 39.685 38.149 1.536 RESID 163 (P): C 177.398 177.398 178.250 -0.852 RESID 163 (P): CA 64.732 64.732 64.837 -0.105 RESID 163 (P): CB 32.493 32.493 31.939 0.555 RESID 164 (Q): N 114.777 114.777 117.887 -3.110 RESID 164 (Q): C 177.218 177.218 176.323 0.895 RESID 164 (Q): CA 57.995 57.995 56.971 1.024 RESID 164 (Q): CB 28.038 28.038 27.333 0.705 RESID 165 (G): N 107.175 107.175 105.721 1.454 RESID 165 (G): C 173.642 173.642 173.869 -0.227 RESID 165 (G): CA 44.706 44.706 44.828 -0.122 RESID 166 (M): N 119.510 119.510 119.472 0.038 RESID 166 (M): C 174.100 174.100 175.959 -1.859 RESID 166 (M): CA 54.578 54.578 57.188 -2.610 RESID 166 (M): CB 34.471 34.471 33.886 0.585 RESID 167 (D): N 121.066 121.066 118.620 2.446 RESID 167 (D): CA 54.435 54.435 53.092 1.343 RESID 167 (D): CB 40.492 40.492 39.886 0.606 RESID 168 (T): CA 61.175 61.175 62.507 -1.332 RESID 168 (T): CB 68.956 68.956 68.550 0.406 RESID 169 (S): C 174.428 174.428 174.163 0.265 RESID 169 (S): CA 61.190 61.190 58.474 2.716 RESID 169 (S): CB 63.421 63.421 63.585 -0.164 RESID 170 (N): CA 52.129 52.129 53.017 -0.888 RESID 171 (M): C 177.729 177.729 176.763 0.966 RESID 171 (M): CB 32.811 32.811 30.553 2.258 RESID 173 (V): CA 65.661 65.661 64.735 0.926 RESID 173 (V): CB 32.158 32.158 31.904 0.254 RESID 174 (F): N 121.584 121.584 120.814 0.770 RESID 174 (F): C 176.238 176.238 176.998 -0.760 RESID 174 (F): CA 61.804 61.804 60.925 0.879 RESID 175 (V): N 116.918 116.918 119.444 -2.526 RESID 175 (V): C 177.616 177.616 178.002 -0.386 RESID 175 (V): CA 66.956 66.956 67.062 -0.106 RESID 175 (V): CB 31.906 31.906 31.591 0.315 RESID 176 (Q): N 116.676 116.676 118.367 -1.691 RESID 176 (Q): C 178.340 178.340 178.781 -0.441 RESID 176 (Q): CA 58.807 58.807 58.733 0.075 RESID 176 (Q): CB 28.236 28.236 27.796 0.440 RESID 177 (Q): N 119.180 119.180 119.086 0.094 RESID 177 (Q): C 179.958 179.958 178.345 1.613 RESID 177 (Q): CA 59.286 59.286 58.542 0.744 RESID 177 (Q): CB 28.165 28.165 28.655 -0.490 RESID 178 (Y): N 126.471 126.471 119.920 6.551 RESID 178 (Y): C 177.933 177.933 176.717 1.216 RESID 178 (Y): CA 61.885 61.885 60.594 1.291 RESID 178 (Y): CB 38.203 38.203 39.406 -1.203 RESID 179 (A): N 121.844 121.844 122.059 -0.215 RESID 179 (A): C 179.685 179.685 178.616 1.069 RESID 179 (A): CA 55.382 55.382 54.505 0.877 RESID 179 (A): CB 18.371 18.371 18.915 -0.544 RESID 180 (D): N 118.657 118.657 117.653 1.004 RESID 180 (D): C 179.654 179.654 178.267 1.387 RESID 180 (D): CA 57.389 57.389 57.365 0.024 RESID 180 (D): CB 39.949 39.949 39.473 0.476 RESID 181 (T): N 120.217 120.217 111.539 8.678 RESID 181 (T): C 176.448 176.448 176.393 0.055 RESID 181 (T): CA 67.123 67.123 65.718 1.405 RESID 181 (T): CB 68.724 68.724 68.821 -0.097 RESID 182 (V): N 121.541 121.541 121.293 0.248 RESID 182 (V): C 177.396 177.396 177.453 -0.057 RESID 182 (V): CA 67.577 67.577 65.744 1.833 RESID 182 (V): CB 30.626 30.626 31.464 -0.838 RESID 183 (K): N 120.981 120.981 120.706 0.275 RESID 183 (K): CA 54.826 54.826 59.547 -4.721 RESID 184 (Y): N 120.095 120.095 119.733 0.362 RESID 184 (Y): C 177.788 177.788 178.455 -0.667 RESID 184 (Y): CA 60.518 60.518 61.798 -1.280 RESID 185 (L): N 118.050 118.050 118.465 -0.415 RESID 185 (L): C 179.374 179.374 178.805 0.569 RESID 185 (L): CA 56.589 56.589 57.303 -0.715 RESID 185 (L): CB 42.204 42.204 41.076 1.128 RESID 186 (S): N 114.893 114.893 112.930 1.963 RESID 186 (S): C 175.685 175.685 176.012 -0.327 RESID 186 (S): CA 61.778 61.778 60.579 1.199 RESID 186 (S): CB 62.664 62.664 63.965 -1.302 RESID 187 (E): N 119.305 119.305 119.075 0.230 RESID 187 (E): CA 56.096 56.096 57.549 -1.453 RESID 187 (E): CB 30.228 30.228 30.316 -0.088 N HA C CA CB H RESID 3 (Y): -0.885 ----- 3.334 0.990 2.888 ----- RESID 4 (E): -6.462 ----- -0.006 1.569 1.080 ----- RESID 5 (D): 6.096 ----- -1.538 0.809 -7.762 ----- RESID 6 (G): 5.957 ----- -1.191 -0.561 ----- ----- RESID 7 (K): 3.710 ----- 0.472 1.507 -1.706 ----- RESID 8 (Q): 0.208 ----- 0.431 2.846 -5.277 ----- RESID 9 (Y): -0.039 ----- -1.799 -0.405 1.001 ----- RESID 10 (T): -5.527 ----- -0.295 -1.714 2.042 ----- RESID 11 (T): 0.696 ----- 0.908 0.159 0.836 ----- RESID 12 (L): 2.770 ----- 0.177 1.134 -0.903 ----- RESID 13 (E): 5.179 ----- 0.918 2.351 -0.081 ----- RESID 14 (A): 0.271 ----- 4.495 5.042 0.356 ----- RESID 15 (W): ----- ----- 4.087 2.073 -0.356 ----- RESID 16 (L): 2.974 ----- 1.887 4.931 -2.587 1.254 RESID 17 (L): -9.435 ----- 0.901 2.314 -0.274 ----- RESID 18 (M): -0.585 ----- 4.731 4.636 ----- ----- RESID 19 (A): -0.318 ----- 2.051 4.111 -0.702 2.024 RESID 20 (F): ----- ----- 0.137 4.073 -0.760 ----- RESID 21 (T): -5.009 ----- 0.582 1.540 -0.477 ----- RESID 22 (A): 3.933 ----- 3.959 3.657 -2.498 ----- RESID 23 (L): -10.231 ----- 3.622 4.370 -1.423 -0.603 RESID 24 (A): -10.965 ----- 4.151 5.262 -2.657 ----- RESID 25 (L): -8.813 ----- 3.566 3.948 0.528 0.463 RESID 26 (E): -3.618 ----- 5.610 4.632 -5.495 ----- RESID 27 (L): -0.982 ----- 3.220 5.190 -2.347 1.027 RESID 28 (T): -2.115 ----- 2.158 3.354 -1.062 ----- RESID 29 (A): 8.075 ----- 3.889 5.635 -1.436 0.439 RESID 30 (L): -5.012 ----- 3.404 1.450 0.462 -0.819 RESID 31 (W): ----- ----- 3.386 2.537 -2.501 ----- RESID 32 (F): -2.156 ----- 1.731 1.559 -0.207 0.778 RESID 33 (Q): ----- ----- 0.508 -1.458 1.836 ----- RESID 34 (H): 1.363 ----- -1.670 1.147 4.499 2.575 RESID 35 (V): -2.535 ----- -0.389 -0.895 -0.335 ----- RESID 36 (M): -7.097 ----- -2.300 -1.705 -0.293 -0.065 RESID 37 (L): -6.052 ----- -0.703 0.442 -0.589 -0.503 RESID 38 (L): -0.468 ----- -2.386 0.028 0.992 ----- RESID 39 (K): 6.414 ----- -0.470 -1.124 -0.282 1.161 RESID 40 (P): -4.477 ----- -0.378 -2.491 0.494 ----- RESID 41 (H): 5.074 ----- ----- ----- ----- ----- RESID 42 (V): -0.882 ----- 1.428 1.682 0.766 ----- RESID 43 (L): -5.536 ----- -0.632 -1.456 -0.548 ----- RESID 44 (C): -7.227 ----- 0.295 -3.022 3.287 -0.408 RESID 45 (I): -0.912 ----- 0.732 -2.013 -4.903 ----- RESID 46 (Y): 0.800 ----- 0.678 -2.990 -2.817 0.255 RESID 47 (E): 2.687 ----- 2.540 -1.206 -2.158 1.440 RESID 48 (R): 2.348 ----- 4.413 2.430 -0.097 1.706 RESID 49 (V): 1.805 ----- 2.849 5.224 -1.178 ----- RESID 50 (A): -1.355 ----- 3.727 7.568 -2.023 ----- RESID 51 (L): ----- ----- 1.603 2.724 -0.542 ----- RESID 52 (F): 1.229 ----- 4.234 3.642 0.655 0.266 RESID 53 (G): 4.293 ----- 1.876 2.835 ----- 1.521 RESID 54 (V): -0.577 ----- 1.583 6.508 -3.818 -0.151 RESID 55 (L): -4.977 ----- 2.225 3.808 -0.682 0.319 RESID 56 (G): -5.262 ----- 1.221 3.461 ----- ----- RESID 57 (A): -6.310 ----- 2.803 4.749 -3.504 ----- RESID 58 (A): -10.689 ----- 3.212 3.156 -3.340 -0.370 RESID 59 (L): -8.266 ----- 2.095 5.389 -2.809 ----- RESID 60 (I): -10.193 ----- 4.445 4.564 -2.354 ----- RESID 61 (G): -1.262 ----- 0.458 3.017 1.143 1.155 RESID 62 (A): -6.277 ----- 0.035 2.101 0.878 -0.030 RESID 63 (I): -5.489 ----- ----- 5.186 0.063 ----- RESID 64 (A): 1.512 ----- ----- -0.358 0.882 ----- RESID 65 (P): -4.682 ----- ----- 2.744 ----- ----- RESID 66 (K): -6.475 ----- 0.025 -1.300 ----- ----- RESID 67 (T): 2.785 ----- -0.214 -3.957 1.432 ----- RESID 68 (P): -6.193 ----- -2.177 -2.812 1.333 ----- RESID 69 (L): 3.551 ----- 1.263 0.539 ----- 0.564 RESID 70 (R): -8.249 ----- -0.319 -1.330 -0.930 0.337 RESID 71 (Y): 2.141 ----- ----- -4.249 ----- 0.191 RESID 72 (V): -1.218 ----- -0.013 0.867 -0.371 ----- RESID 73 (A): -4.346 ----- 0.134 -1.512 0.258 0.796 RESID 74 (M): -4.082 ----- -1.073 2.704 2.338 0.250 RESID 75 (V): -2.459 ----- -0.466 2.240 0.559 -0.130 RESID 76 (I): -0.701 ----- 1.168 1.817 -0.265 ----- RESID 77 (W): 3.645 ----- -1.297 -1.584 1.886 0.844 RESID 78 (L): -0.997 ----- 0.426 0.017 2.370 0.792 RESID 79 (Y): -1.877 ----- -1.250 1.627 -0.321 ----- RESID 80 (S): 1.456 ----- -0.900 2.134 0.887 ----- RESID 81 (A): -0.759 ----- -1.047 0.603 -0.822 ----- RESID 82 (F): 1.909 ----- -0.448 3.431 -0.242 ----- RESID 83 (R): -1.273 ----- 2.204 3.642 ----- ----- RESID 84 (G): -5.927 ----- 2.473 0.925 0.289 ----- RESID 85 (V): 3.766 ----- -1.129 1.641 0.447 ----- RESID 86 (Q): -2.725 ----- 2.011 0.570 0.187 ----- RESID 87 (L): 1.397 ----- -1.207 0.785 -0.592 1.495 RESID 88 (T): -7.435 ----- 4.585 0.449 0.370 0.804 RESID 89 (Y): 5.587 ----- -0.674 2.838 1.716 1.806 RESID 90 (E): 0.719 ----- 1.889 1.685 -0.133 -0.391 RESID 91 (H): ----- ----- 0.688 -2.561 4.769 ----- RESID 92 (T): 4.442 ----- -0.483 1.531 -0.176 1.763 RESID 93 (M): -3.191 ----- -1.681 4.590 1.229 ----- RESID 94 (L): -2.617 ----- 1.287 -0.774 -0.522 -0.668 RESID 95 (Q): -0.019 ----- 0.968 0.202 ----- ----- RESID 96 (L): -5.592 ----- -1.644 -1.688 0.007 ----- RESID 97 (Y): -0.518 ----- ----- -3.277 ----- -0.017 RESID 98 (P): -2.874 ----- -1.099 -0.418 1.388 ----- RESID 99 (S): -6.466 ----- 0.819 -1.960 0.845 ----- RESID 100 (P): -2.193 ----- 0.014 0.443 -0.329 ----- RESID 101 (F): -6.491 ----- -1.315 0.602 -0.209 ----- RESID 102 (A): -1.713 ----- -0.268 0.544 -0.340 -0.437 RESID 103 (T): 0.148 ----- 2.480 -2.812 -0.673 1.159 RESID 104 (C): 4.225 ----- -1.721 5.883 14.707 1.737 RESID 105 (D): 0.314 ----- 1.323 -0.108 0.817 -0.740 RESID 106 (S): 2.744 ----- -0.197 -0.336 -0.240 ----- RESID 107 (D): -2.087 ----- 0.597 0.012 1.950 ----- RESID 108 (V): -6.962 ----- -2.463 -4.246 0.614 ----- RESID 109 (R): -8.241 ----- -0.174 0.136 -0.187 ----- RESID 110 (F): -3.949 ----- 0.655 -2.475 0.121 ----- RESID 111 (P): 1.206 ----- 1.450 -1.295 -0.391 ----- RESID 112 (E): 1.624 ----- -1.598 0.083 -0.058 ----- RESID 113 (W): -8.228 ----- 4.131 -7.255 0.297 2.216 RESID 114 (L): 0.151 ----- -0.377 -0.149 -0.220 ----- RESID 115 (P): 2.359 ----- 0.209 -1.848 -1.478 ----- RESID 116 (L): 0.630 ----- 1.928 4.030 ----- ----- RESID 117 (D): -4.523 ----- 2.339 0.368 -1.232 ----- RESID 118 (K): -9.303 ----- 1.438 0.349 -1.836 -1.600 RESID 119 (W): 1.231 ----- 0.389 1.480 ----- ----- RESID 120 (V): -8.395 ----- 1.219 -6.913 0.861 0.111 RESID 121 (P): 1.644 ----- -0.465 -0.294 1.058 ----- RESID 122 (Q): -5.743 ----- -3.405 -0.859 -0.560 1.753 RESID 123 (V): -5.394 ----- -2.488 -4.455 3.910 -0.672 RESID 124 (F): -7.698 ----- -4.701 -0.364 0.966 ----- RESID 125 (V): -2.233 ----- 0.422 -2.262 2.482 -0.245 RESID 126 (A): 8.972 ----- -1.793 0.677 -1.485 1.431 RESID 127 (N): -4.910 ----- -0.321 -1.180 1.852 ----- RESID 128 (S): 0.735 ----- 4.539 0.872 2.135 ----- RESID 129 (F): -1.569 ----- 0.957 2.780 0.235 ----- RESID 130 (V): -0.146 ----- -1.541 1.849 -1.006 ----- RESID 131 (V): 1.672 ----- -0.260 0.998 -0.035 ----- RESID 132 (K): 0.218 ----- 1.001 -0.184 -0.095 ----- RESID 133 (S): 0.427 ----- -0.007 -0.192 -0.868 ----- RESID 134 (L): 1.028 ----- 2.475 0.091 2.744 ----- RESID 135 (V): 6.225 ----- -0.407 2.796 -0.135 ----- RESID 136 (A): -1.497 ----- 3.009 0.048 -0.582 ----- RESID 137 (Q): 1.745 ----- ----- -4.281 ----- ----- RESID 138 (Q): -1.499 ----- 0.979 -0.750 0.938 ----- RESID 139 (E): -0.742 ----- ----- -0.238 ----- ----- RESID 140 (K): ----- ----- -0.909 -0.341 -2.573 ----- RESID 141 (A): -2.326 ----- 1.693 -0.905 -0.476 ----- RESID 142 (M): -0.572 ----- 0.306 -1.631 0.450 ----- RESID 143 (P): -3.084 ----- -0.853 -2.342 -0.517 ----- RESID 144 (Q): 2.086 ----- -0.408 0.212 -1.006 ----- RESID 145 (W): 4.245 ----- 3.599 2.097 -0.186 0.579 RESID 146 (L): 1.214 ----- 0.215 2.491 2.469 1.857 RESID 147 (L): 9.970 ----- 1.574 2.337 -1.462 1.058 RESID 148 (G): -1.865 ----- -0.438 1.180 3.405 ----- RESID 149 (I): 0.918 ----- 3.337 4.520 ----- ----- RESID 150 (F): 2.498 ----- 5.847 9.802 -3.093 ----- RESID 151 (I): ----- ----- 2.840 5.628 -1.138 ----- RESID 152 (A): -4.123 ----- 4.069 4.516 -4.352 ----- RESID 153 (Y): -1.075 ----- 6.087 7.838 -2.992 0.540 RESID 154 (L): 0.473 ----- 1.812 4.349 -4.400 ----- RESID 155 (I): -1.938 ----- 2.569 6.955 -0.336 ----- RESID 156 (V): -6.779 ----- -0.616 4.427 1.860 ----- RESID 157 (A): 3.030 ----- 2.445 2.055 ----- ----- RESID 158 (V): -2.352 ----- 2.571 3.892 -1.819 ----- RESID 159 (L): -0.804 ----- 2.185 3.587 -2.001 ----- RESID 160 (V): -1.583 ----- 1.501 6.191 -1.597 ----- RESID 161 (V): -5.613 ----- -0.338 5.036 0.113 ----- RESID 162 (I): ----- ----- 1.990 5.434 1.536 ----- RESID 163 (P): ----- ----- -0.852 -0.105 0.555 ----- RESID 164 (Q): -3.110 ----- 0.895 1.024 0.705 ----- RESID 165 (G): 1.454 ----- -0.227 -0.122 ----- ----- RESID 166 (M): 0.038 ----- -1.859 -2.610 0.585 ----- RESID 167 (D): 2.446 ----- ----- 1.343 0.606 ----- RESID 168 (T): ----- ----- ----- -1.332 0.406 ----- RESID 169 (S): ----- ----- 0.265 2.716 -0.164 ----- RESID 170 (N): ----- ----- ----- -0.888 ----- ----- RESID 171 (M): ----- ----- 0.966 ----- 2.258 ----- RESID 173 (V): ----- ----- ----- 0.926 0.254 ----- RESID 174 (F): 0.770 ----- -0.760 0.879 ----- ----- RESID 175 (V): -2.526 ----- -0.386 -0.106 0.315 ----- RESID 176 (Q): -1.691 ----- -0.441 0.075 0.440 ----- RESID 177 (Q): 0.094 ----- 1.613 0.744 -0.490 ----- RESID 178 (Y): 6.551 ----- 1.216 1.291 -1.203 ----- RESID 179 (A): -0.215 ----- 1.069 0.877 -0.544 ----- RESID 180 (D): 1.004 ----- 1.387 0.024 0.476 ----- RESID 181 (T): 8.678 ----- 0.055 1.405 -0.097 ----- RESID 182 (V): 0.248 ----- -0.057 1.833 -0.838 ----- RESID 183 (K): 0.275 ----- ----- -4.721 ----- ----- RESID 184 (Y): 0.362 ----- -0.667 -1.280 ----- ----- RESID 185 (L): -0.415 ----- 0.569 -0.715 1.128 ----- RESID 186 (S): 1.963 ----- -0.327 1.199 -1.302 ----- RESID 187 (E): 0.230 ----- ----- -1.453 -0.088 ----- DATA CS_STAT_INFO N RMS: 4.323 ppm Count: 260 Average Difference: 0.815 +/- 4.253 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.899 ppm Count: 265 Average Difference: -0.576 +/- 1.813 ppm DATA CS_STAT_INFO CA RMS: 2.631 ppm Count: 291 Average Difference: -0.769 +/- 2.520 ppm DATA CS_STAT_INFO CB RMS: 2.085 ppm Count: 244 Average Difference: -0.113 +/- 2.086 ppm DATA CS_STAT_INFO HN RMS: 1.081 ppm Count: 53 Average Difference: -0.578 +/- 0.923 ppm