For BMRB entry 25294: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.267 116.267 116.687 -0.420 RESID 5 (S): HA 4.349 4.349 4.684 -0.335 RESID 5 (S): CA 55.478 55.478 57.386 -1.908 RESID 5 (S): CB 61.191 61.191 64.962 -3.771 RESID 6 (D): N 123.039 123.039 124.124 -1.085 RESID 6 (D): HA 4.827 4.827 4.875 -0.048 RESID 6 (D): CA 49.671 49.671 53.434 -3.764 RESID 6 (D): CB 38.656 38.656 41.155 -2.499 RESID 7 (P): HA 4.317 4.317 4.349 -0.032 RESID 7 (P): CA 61.147 61.147 64.416 -3.269 RESID 7 (P): CB 29.478 29.478 32.061 -2.583 RESID 8 (D): N 119.159 119.159 118.276 0.883 RESID 8 (D): HA 4.565 4.565 4.738 -0.173 RESID 8 (D): CA 51.860 51.860 54.123 -2.264 RESID 8 (D): CB 38.725 38.725 40.919 -2.195 RESID 9 (G): N 108.837 108.837 108.606 0.231 RESID 9 (G): CA 43.136 43.136 45.683 -2.547 RESID 10 (L): N 121.571 121.571 119.131 2.440 RESID 10 (L): HA 4.267 4.267 4.804 -0.537 RESID 10 (L): CA 52.391 52.391 53.568 -1.177 RESID 10 (L): CB 39.863 39.863 43.293 -3.430 RESID 11 (A): N 125.169 125.169 122.771 2.398 RESID 11 (A): HA 4.336 4.336 4.594 -0.258 RESID 11 (A): CA 48.984 48.984 51.296 -2.312 RESID 11 (A): CB 17.182 17.182 19.855 -2.673 RESID 12 (D): N 122.672 122.672 125.345 -2.673 RESID 12 (D): HA 4.736 4.736 4.684 0.052 RESID 12 (D): CA 49.702 49.702 52.792 -3.090 RESID 12 (D): CB 37.831 37.831 41.676 -3.845 RESID 13 (P): HA 4.304 4.304 4.441 -0.137 RESID 13 (P): CA 59.600 59.600 63.128 -3.528 RESID 13 (P): CB 29.516 29.516 32.497 -2.981 RESID 14 (M): N 120.151 120.151 120.514 -0.363 RESID 14 (M): HA 3.780 3.780 4.405 -0.625 RESID 14 (M): CA 55.822 55.822 56.617 -0.795 RESID 14 (M): CB 30.909 30.909 33.114 -2.205 RESID 15 (K): N 123.897 123.897 121.908 1.989 RESID 15 (K): HA 4.457 4.457 4.725 -0.268 RESID 15 (K): CA 51.407 51.407 55.232 -3.825 RESID 15 (K): CB 32.453 32.453 36.717 -4.264 RESID 16 (W): N 125.776 125.776 122.828 2.948 RESID 16 (W): HA 5.075 5.075 5.301 -0.226 RESID 16 (W): CA 53.652 53.652 56.793 -3.141 RESID 16 (W): CB 28.000 28.000 32.131 -4.131 RESID 17 (S): N 120.772 120.772 118.146 2.626 RESID 17 (S): HA 4.403 4.403 4.422 -0.019 RESID 17 (S): CA 56.167 56.167 59.861 -3.694 RESID 17 (S): CB 60.833 60.833 63.593 -2.760 RESID 18 (K): N 121.096 121.096 121.251 -0.155 RESID 18 (K): HA 4.718 4.718 4.609 0.108 RESID 18 (K): CA 53.735 53.735 55.353 -1.618 RESID 18 (K): CB 32.917 32.917 34.812 -1.895 RESID 19 (V): N 116.358 116.358 120.025 -3.667 RESID 19 (V): HA 4.423 4.423 4.751 -0.328 RESID 19 (V): CA 55.230 55.230 57.807 -2.577 RESID 19 (V): CB 31.026 31.026 33.524 -2.498 RESID 20 (P): HA 4.303 4.303 4.581 -0.278 RESID 20 (P): CA 59.770 59.770 62.645 -2.875 RESID 20 (P): CB 29.553 29.553 32.600 -3.047 RESID 21 (S): N 118.882 118.882 118.240 0.642 RESID 21 (S): HA 4.084 4.084 4.224 -0.140 RESID 21 (S): CA 57.657 57.657 60.280 -2.623 RESID 21 (S): CB 60.173 60.173 62.853 -2.680 RESID 22 (G): N 109.523 109.523 109.753 -0.230 RESID 22 (G): CA 42.404 42.404 44.493 -2.089 RESID 23 (L): N 123.003 123.003 121.196 1.807 RESID 23 (L): HA 4.034 4.034 4.181 -0.147 RESID 23 (L): CA 53.603 53.603 55.494 -1.891 RESID 23 (L): CB 40.071 40.071 42.514 -2.443 RESID 24 (K): N 129.004 129.004 128.061 0.943 RESID 24 (K): HA 4.510 4.510 4.469 0.041 RESID 24 (K): CA 53.237 53.237 55.649 -2.412 RESID 24 (K): CB 32.161 32.161 33.703 -1.542 RESID 25 (N): N 126.336 126.336 125.143 1.193 RESID 25 (N): HA 4.324 4.324 4.443 -0.119 RESID 25 (N): CA 51.620 51.620 53.783 -2.163 RESID 25 (N): CB 34.985 34.985 37.765 -2.780 RESID 26 (G): N 103.076 103.076 102.600 0.476 RESID 26 (G): CA 43.549 43.549 45.228 -1.679 RESID 27 (E): N 120.878 120.878 122.310 -1.432 RESID 27 (E): HA 5.202 5.202 4.870 0.332 RESID 27 (E): CA 51.233 51.233 55.347 -4.114 RESID 27 (E): CB 30.761 30.761 30.832 -0.071 RESID 28 (L): N 128.583 128.583 128.275 0.308 RESID 28 (L): HA 4.555 4.555 4.796 -0.241 RESID 28 (L): CA 50.324 50.324 52.748 -2.424 RESID 28 (L): CB 43.517 43.517 41.708 1.809 RESID 29 (K): N 127.554 127.554 126.074 1.480 RESID 29 (K): HA 4.901 4.901 4.671 0.230 RESID 29 (K): CA 52.839 52.839 55.966 -3.127 RESID 29 (K): CB 29.523 29.523 33.294 -3.771 RESID 30 (V): N 127.915 127.915 123.128 4.787 RESID 30 (V): HA 4.184 4.184 4.485 -0.301 RESID 30 (V): CA 58.308 58.308 60.255 -1.947 RESID 30 (V): CB 32.270 32.270 36.247 -3.977 RESID 31 (E): N 125.151 125.151 123.222 1.929 RESID 31 (E): HA 4.361 4.361 4.535 -0.174 RESID 31 (E): CA 54.100 54.100 54.513 -0.413 RESID 31 (E): CB 27.703 27.703 31.463 -3.760 RESID 32 (A): N 126.271 126.271 120.159 6.112 RESID 32 (A): HA 4.016 4.016 4.210 -0.194 RESID 32 (A): CA 53.127 53.127 53.175 -0.048 RESID 32 (A): CB 15.266 15.266 18.255 -2.989 RESID 33 (E): N 113.076 113.076 116.160 -3.084 RESID 33 (E): HA 3.965 3.965 4.416 -0.451 RESID 33 (E): CA 55.985 55.985 56.311 -0.326 RESID 33 (E): CB 26.929 26.929 30.938 -4.009 RESID 34 (G): N 104.905 104.905 107.996 -3.091 RESID 34 (G): CA 40.707 40.707 45.169 -4.462 RESID 35 (G): N 105.946 105.946 107.704 -1.758 RESID 35 (G): CA 42.988 42.988 44.064 -1.076 RESID 36 (S): N 116.044 116.044 115.173 0.871 RESID 36 (S): HA 5.539 5.539 5.411 0.128 RESID 36 (S): CA 54.323 54.323 57.142 -2.819 RESID 36 (S): CB 62.808 62.808 65.355 -2.547 RESID 37 (S): N 119.501 119.501 115.746 3.755 RESID 37 (S): HA 4.712 4.712 4.602 0.110 RESID 37 (S): CA 55.548 55.548 58.023 -2.475 RESID 37 (S): CB 63.943 63.943 65.146 -1.203 RESID 38 (L): N 125.962 125.962 123.696 2.266 RESID 38 (L): HA 5.253 5.253 4.961 0.292 RESID 38 (L): CA 51.782 51.782 54.145 -2.363 RESID 38 (L): CB 42.834 42.834 45.378 -2.544 RESID 39 (F): N 124.707 124.707 124.751 -0.044 RESID 39 (F): HA 5.139 5.139 5.260 -0.121 RESID 39 (F): CA 52.131 52.131 55.837 -3.706 RESID 39 (F): CB 38.952 38.952 40.287 -1.335 RESID 40 (A): N 124.994 124.994 126.888 -1.894 RESID 40 (A): HA 5.635 5.635 5.851 -0.216 RESID 40 (A): CA 48.301 48.301 49.840 -1.539 RESID 40 (A): CB 19.446 19.446 21.364 -1.918 RESID 41 (C): N 125.757 125.757 123.202 2.555 RESID 41 (C): HA 4.146 4.146 4.922 -0.776 RESID 41 (C): CA 56.465 56.465 56.599 -0.134 RESID 41 (C): CB 25.973 25.973 29.446 -3.473 RESID 42 (K): N 129.019 129.019 122.408 6.611 RESID 42 (K): HA 4.260 4.260 4.346 -0.086 RESID 42 (K): CA 54.851 54.851 57.234 -2.383 RESID 42 (K): CB 32.107 32.107 33.575 -1.468 RESID 43 (N): N 113.240 113.240 117.580 -4.340 RESID 43 (N): HA 4.525 4.525 4.546 -0.021 RESID 43 (N): CA 50.235 50.235 53.640 -3.405 RESID 43 (N): CB 34.861 34.861 39.676 -4.815 RESID 44 (Y): N 119.335 119.335 119.711 -0.376 RESID 44 (Y): HA 4.557 4.557 4.570 -0.013 RESID 44 (Y): CA 55.718 55.718 57.494 -1.776 RESID 44 (Y): CB 37.372 37.372 39.086 -1.714 RESID 45 (K): N 120.676 120.676 122.157 -1.481 RESID 45 (K): HA 4.036 4.036 4.653 -0.617 RESID 45 (K): CA 54.538 54.538 56.536 -1.998 RESID 45 (K): CB 30.233 30.233 32.980 -2.747 RESID 46 (S): N 108.797 108.797 115.255 -6.458 RESID 46 (S): HA 4.388 4.388 4.742 -0.354 RESID 46 (S): CA 53.664 53.664 57.724 -4.060 RESID 46 (S): CB 61.810 61.810 63.440 -1.630 RESID 47 (F): N 117.325 117.325 120.251 -2.926 RESID 47 (F): HA 4.642 4.642 5.071 -0.429 RESID 47 (F): CA 53.617 53.617 56.328 -2.711 RESID 47 (F): CB 37.101 37.101 41.612 -4.511 RESID 48 (W): N 117.090 117.090 115.883 1.207 RESID 48 (W): HA 5.235 5.235 5.168 0.067 RESID 48 (W): CA 53.492 53.492 55.494 -2.002 RESID 48 (W): CB 29.895 29.895 31.300 -1.405 RESID 49 (I): N 119.682 119.682 121.122 -1.440 RESID 49 (I): HA 4.031 4.031 4.148 -0.117 RESID 49 (I): CA 60.473 60.473 61.963 -1.490 RESID 49 (I): CB 36.436 36.436 36.543 -0.107 RESID 50 (S): N 124.071 124.071 121.333 2.738 RESID 50 (S): HA 4.708 4.708 4.756 -0.048 RESID 50 (S): CA 56.110 56.110 57.928 -1.819 RESID 50 (S): CB 63.816 63.816 65.018 -1.202 RESID 51 (S): N 111.253 111.253 116.013 -4.760 RESID 51 (S): HA 4.557 4.557 4.695 -0.138 RESID 51 (S): CA 55.564 55.564 57.276 -1.712 RESID 51 (S): CB 62.821 62.821 65.843 -3.022 RESID 52 (V): N 121.147 121.147 119.138 2.009 RESID 52 (V): HA 4.731 4.731 4.607 0.124 RESID 52 (V): CA 59.126 59.126 60.520 -1.394 RESID 52 (V): CB 32.500 32.500 35.651 -3.151 RESID 53 (K): N 126.128 126.128 124.516 1.612 RESID 53 (K): HA 5.007 5.007 4.690 0.317 RESID 53 (K): CA 51.723 51.723 54.669 -2.946 RESID 53 (K): CB 33.772 33.772 35.535 -1.763 RESID 54 (E): N 124.160 124.160 123.649 0.511 RESID 54 (E): HA 4.758 4.758 3.588 1.170 RESID 54 (E): CA 53.259 53.259 55.410 -2.151 RESID 54 (E): CB 31.059 31.059 31.780 -0.721 RESID 55 (E): N 127.218 127.218 118.941 8.277 RESID 55 (E): HA 3.908 3.908 4.416 -0.508 RESID 55 (E): CA 54.546 54.546 56.472 -1.926 RESID 55 (E): CB 25.294 25.294 30.272 -4.978 RESID 56 (G): N 104.894 104.894 108.950 -4.056 RESID 56 (G): CA 42.881 42.881 46.401 -3.520 RESID 57 (K): N 120.444 120.444 116.624 3.820 RESID 57 (K): HA 4.564 4.564 4.729 -0.165 RESID 57 (K): CA 51.959 51.959 54.104 -2.145 RESID 57 (K): CB 32.188 32.188 35.246 -3.058 RESID 58 (F): N 121.824 121.824 119.656 2.168 RESID 58 (F): HA 4.771 4.771 5.055 -0.284 RESID 58 (F): CA 56.165 56.165 56.629 -0.464 RESID 58 (F): CB 36.902 36.902 40.241 -3.339 RESID 59 (K): N 123.205 123.205 119.803 3.402 RESID 59 (K): HA 4.451 4.451 4.696 -0.245 RESID 59 (K): CA 50.985 50.985 54.979 -3.994 RESID 59 (K): CB 29.791 29.791 35.346 -5.556 RESID 60 (E): N 122.647 122.647 118.729 3.918 RESID 60 (E): HA 4.260 4.260 4.303 -0.043 RESID 60 (E): CA 53.906 53.906 55.573 -1.667 RESID 60 (E): CB 27.663 27.663 31.136 -3.473 RESID 61 (N): N 119.907 119.907 118.774 1.133 RESID 61 (N): HA 4.845 4.845 5.012 -0.167 RESID 61 (N): CA 50.752 50.752 52.982 -2.230 RESID 61 (N): CB 36.023 36.023 39.713 -3.690 RESID 62 (T): N 113.271 113.271 114.916 -1.645 RESID 62 (T): HA 4.308 4.308 4.362 -0.054 RESID 62 (T): CA 59.310 59.310 62.743 -3.433 RESID 62 (T): CB 66.813 66.813 69.235 -2.422 RESID 63 (S): N 116.521 116.521 114.754 1.767 RESID 63 (S): HA 4.650 4.650 4.489 0.161 RESID 63 (S): CA 54.094 54.094 57.619 -3.525 RESID 63 (S): CB 61.617 61.617 64.338 -2.721 RESID 64 (Y): N 120.183 120.183 118.560 1.623 RESID 64 (Y): HA 4.838 4.838 4.883 -0.045 RESID 64 (Y): CA 56.403 56.403 58.775 -2.372 RESID 64 (Y): CB 36.569 36.569 39.451 -2.882 RESID 65 (K): N 115.195 115.195 116.751 -1.556 RESID 65 (K): HA 4.721 4.721 4.637 0.084 RESID 65 (K): CA 52.706 52.706 56.298 -3.592 RESID 65 (K): CB 31.820 31.820 34.669 -2.849 RESID 66 (E): N 117.231 117.231 119.000 -1.769 RESID 66 (E): HA 5.213 5.213 5.225 -0.012 RESID 66 (E): CA 52.613 52.613 55.057 -2.444 RESID 66 (E): CB 30.793 30.793 34.056 -3.263 RESID 67 (F): N 121.532 121.532 119.281 2.251 RESID 67 (F): HA 4.430 4.430 4.860 -0.430 RESID 67 (F): CA 56.269 56.269 56.675 -0.406 RESID 67 (F): CB 40.275 40.275 42.955 -2.680 RESID 68 (D): N 128.157 128.157 123.560 4.597 RESID 68 (D): HA 4.428 4.428 4.701 -0.273 RESID 68 (D): CA 49.556 49.556 52.656 -3.100 RESID 68 (D): CB 38.424 38.424 42.147 -3.723 RESID 69 (G): N 114.151 114.151 107.914 6.237 RESID 69 (G): CA 40.899 40.899 44.494 -3.595 RESID 70 (G): N 113.714 113.714 109.729 3.985 RESID 70 (G): CA 43.994 43.994 45.391 -1.397 RESID 71 (W): N 117.823 117.823 120.525 -2.702 RESID 71 (W): HA 4.808 4.808 4.784 0.024 RESID 71 (W): CA 52.777 52.777 56.252 -3.475 RESID 71 (W): CB 25.645 25.645 30.296 -4.651 RESID 72 (Y): N 114.204 114.204 119.671 -5.467 RESID 72 (Y): HA 5.125 5.125 4.402 0.723 RESID 72 (Y): CA 51.435 51.435 56.679 -5.245 RESID 72 (Y): CB 38.620 38.620 40.938 -2.318 RESID 73 (L): N 121.469 121.469 124.452 -2.983 RESID 73 (L): HA 4.767 4.767 4.754 0.013 RESID 73 (L): CA 51.332 51.332 54.106 -2.774 RESID 73 (L): CB 43.403 43.403 46.212 -2.809 RESID 74 (V): N 124.558 124.558 122.534 2.024 RESID 74 (V): HA 4.783 4.783 4.948 -0.165 RESID 74 (V): CA 57.812 57.812 60.269 -2.457 RESID 74 (V): CB 31.820 31.820 35.166 -3.346 RESID 75 (K): N 125.824 125.824 125.423 0.401 RESID 75 (K): HA 5.110 5.110 5.102 0.008 RESID 75 (K): CA 52.804 52.804 55.799 -2.995 RESID 75 (K): CB 34.575 34.575 36.862 -2.287 RESID 76 (I): N 124.647 124.647 125.464 -0.817 RESID 76 (I): HA 5.078 5.078 4.675 0.403 RESID 76 (I): CA 57.367 57.367 60.597 -3.230 RESID 76 (I): CB 37.593 37.593 39.342 -1.748 RESID 77 (E): N 128.081 128.081 128.666 -0.585 RESID 77 (E): HA 4.444 4.444 4.548 -0.104 RESID 77 (E): CA 52.471 52.471 55.342 -2.871 RESID 77 (E): CB 29.914 29.914 30.014 -0.100 RESID 78 (D): N 126.158 126.158 123.391 2.767 RESID 78 (D): HA 4.100 4.100 4.175 -0.075 RESID 78 (D): CA 54.063 54.063 57.865 -3.802 RESID 78 (D): CB 36.738 36.738 40.114 -3.376 RESID 79 (N): N 118.653 118.653 117.758 0.895 RESID 79 (N): HA 4.646 4.646 5.035 -0.389 RESID 79 (N): CA 51.209 51.209 53.330 -2.121 RESID 79 (N): CB 35.350 35.350 41.219 -5.869 RESID 80 (E): N 120.378 120.378 122.484 -2.106 RESID 80 (E): HA 5.509 5.509 5.106 0.403 RESID 80 (E): CA 52.860 52.860 55.536 -2.676 RESID 80 (E): CB 29.673 29.673 31.130 -1.456 RESID 81 (L): N 125.771 125.771 128.295 -2.524 RESID 81 (L): HA 4.966 4.966 5.463 -0.497 RESID 81 (L): CA 51.014 51.014 53.893 -2.879 RESID 81 (L): CB 42.550 42.550 44.443 -1.893 RESID 82 (K): N 128.076 128.076 125.768 2.308 RESID 82 (K): HA 5.245 5.245 5.571 -0.326 RESID 82 (K): CA 52.332 52.332 54.467 -2.135 RESID 82 (K): CB 32.179 32.179 36.092 -3.913 RESID 83 (V): N 124.216 124.216 117.532 6.684 RESID 83 (V): HA 4.908 4.908 5.074 -0.166 RESID 83 (V): CA 58.380 58.380 59.274 -0.894 RESID 83 (V): CB 32.168 32.168 35.100 -2.932 RESID 84 (I): N 129.084 129.084 124.195 4.889 RESID 84 (I): HA 4.530 4.530 4.659 -0.129 RESID 84 (I): CA 58.406 58.406 60.427 -2.021 RESID 84 (I): CB 38.166 38.166 40.308 -2.142 RESID 85 (I): N 127.360 127.360 126.917 0.443 RESID 85 (I): HA 4.585 4.585 4.576 0.009 RESID 85 (I): CA 58.460 58.460 59.701 -1.241 RESID 85 (I): CB 38.498 38.498 40.015 -1.517 RESID 86 (N): N 128.337 128.337 125.813 2.524 RESID 86 (N): HA 4.766 4.766 4.750 0.016 RESID 86 (N): CA 50.182 50.182 53.889 -3.707 RESID 86 (N): CB 36.891 36.891 39.838 -2.947 RESID 87 (R): N 119.368 119.368 120.623 -1.255 RESID 87 (R): HA 3.991 3.991 4.150 -0.159 RESID 87 (R): CA 54.198 54.198 56.352 -2.154 RESID 87 (R): CB 28.403 28.403 30.756 -2.353 RESID 88 (N): N 125.082 125.082 123.101 1.981 RESID 88 (N): HA 4.725 4.725 4.455 0.270 RESID 88 (N): CA 49.103 49.103 53.319 -4.216 RESID 88 (N): CB 34.757 34.757 38.291 -3.534 RESID 89 (E): N 125.309 125.309 123.007 2.302 RESID 89 (E): HA 4.358 4.358 4.381 -0.023 RESID 89 (E): CA 53.013 53.013 55.791 -2.778 RESID 89 (E): CB 27.084 27.084 29.503 -2.419 RESID 90 (T): N 112.516 112.516 114.460 -1.944 RESID 90 (T): HA 4.534 4.534 4.441 0.093 RESID 90 (T): CA 58.161 58.161 60.355 -2.194 RESID 90 (T): CB 68.409 68.409 70.936 -2.527 RESID 91 (N): N 116.717 116.717 120.878 -4.161 RESID 91 (N): HA 4.707 4.707 4.677 0.030 RESID 91 (N): CA 49.796 49.796 53.603 -3.807 RESID 91 (N): CB 35.474 35.474 37.410 -1.936 RESID 92 (A): N 122.025 122.025 121.741 0.284 RESID 92 (A): HA 4.636 4.636 4.556 0.080 RESID 92 (A): CA 48.049 48.049 50.988 -2.939 RESID 92 (A): CB 19.716 19.716 20.985 -1.268 RESID 93 (S): N 115.895 115.895 118.160 -2.265 RESID 93 (S): HA 4.536 4.536 4.347 0.189 RESID 93 (S): CA 54.865 54.865 59.169 -4.304 RESID 93 (S): CB 61.292 61.292 63.570 -2.278 RESID 94 (R): N 119.529 119.529 120.529 -1.000 RESID 94 (R): HA 4.914 4.914 4.750 0.164 RESID 94 (R): CA 52.096 52.096 54.726 -2.630 RESID 94 (R): CB 29.512 29.512 33.531 -4.019 RESID 95 (S): N 114.542 114.542 114.118 0.424 RESID 95 (S): HA 5.926 5.926 5.044 0.882 RESID 95 (S): CA 54.219 54.219 57.857 -3.638 RESID 95 (S): CB 65.271 65.271 66.330 -1.059 RESID 96 (F): N 117.183 117.183 119.088 -1.905 RESID 96 (F): HA 5.338 5.338 5.248 0.090 RESID 96 (F): CA 54.480 54.480 56.513 -2.033 RESID 96 (F): CB 38.868 38.868 43.786 -4.918 RESID 97 (T): N 115.263 115.263 116.191 -0.928 RESID 97 (T): HA 5.250 5.250 5.264 -0.014 RESID 97 (T): CA 58.178 58.178 61.574 -3.396 RESID 97 (T): CB 69.068 69.068 71.950 -2.882 RESID 98 (V): N 125.442 125.442 124.060 1.382 RESID 98 (V): HA 4.857 4.857 4.636 0.221 RESID 98 (V): CA 57.409 57.409 61.471 -4.062 RESID 98 (V): CB 32.929 32.929 34.299 -1.370 RESID 99 (C): N 127.111 127.111 127.444 -0.333 RESID 99 (C): HA 5.346 5.346 4.679 0.667 RESID 99 (C): CA 53.951 53.951 56.881 -2.930 RESID 99 (C): CB 25.942 25.942 29.820 -3.878 RESID 100 (V): N 120.146 120.146 122.084 -1.938 RESID 100 (V): HA 5.383 5.383 5.023 0.360 RESID 100 (V): CA 55.713 55.713 59.636 -3.923 RESID 100 (V): CB 32.643 32.643 34.947 -2.304 RESID 101 (E): N 118.807 118.807 124.710 -5.903 RESID 101 (E): HA 4.752 4.752 4.851 -0.099 RESID 101 (E): CA 51.435 51.435 53.917 -2.482 RESID 101 (E): CB 31.721 31.721 33.202 -1.481 RESID 102 (A): N 124.088 124.088 127.562 -3.474 RESID 102 (A): HA 3.857 3.857 4.758 -0.901 RESID 102 (A): CA 47.878 47.878 50.011 -2.133 RESID 102 (A): CB 18.025 18.025 18.242 -0.217 RESID 103 (G): N 111.186 111.186 109.763 1.423 RESID 103 (G): CA 44.643 44.643 46.776 -2.133 RESID 104 (N): N 123.092 123.092 121.505 1.587 RESID 104 (N): HA 4.672 4.672 4.728 -0.056 RESID 104 (N): CA 50.696 50.696 53.595 -2.899 RESID 104 (N): CB 36.407 36.407 39.786 -3.379 RESID 105 (A): N 122.653 122.653 118.643 4.010 RESID 105 (A): HA 4.431 4.431 4.252 0.179 RESID 105 (A): CA 48.668 48.668 50.914 -2.246 RESID 105 (A): CB 18.936 18.936 20.980 -2.044 RESID 106 (F): N 116.011 116.011 115.426 0.585 RESID 106 (F): HA 5.417 5.417 5.300 0.117 RESID 106 (F): CA 53.558 53.558 56.419 -2.861 RESID 106 (F): CB 40.484 40.484 41.601 -1.117 RESID 107 (D): N 121.992 121.992 124.904 -2.912 RESID 107 (D): HA 4.594 4.594 4.717 -0.123 RESID 107 (D): CA 50.524 50.524 53.102 -2.578 RESID 107 (D): CB 43.091 43.091 41.786 1.305 RESID 108 (E): N 119.354 119.354 125.051 -5.697 RESID 108 (E): HA 5.009 5.009 4.288 0.721 RESID 108 (E): CA 51.988 51.988 56.410 -4.422 RESID 108 (E): CB 31.317 31.317 30.571 0.746 RESID 109 (F): N 122.098 122.098 124.449 -2.351 RESID 109 (F): HA 4.958 4.958 5.091 -0.133 RESID 109 (F): CA 52.787 52.787 54.508 -1.721 RESID 109 (F): CB 40.443 40.443 41.082 -0.639 RESID 110 (K): N 124.500 124.500 124.452 0.048 RESID 110 (K): HA 4.692 4.692 5.051 -0.359 RESID 110 (K): CA 51.891 51.891 54.950 -3.059 RESID 110 (K): CB 33.012 33.012 34.315 -1.302 RESID 111 (F): N 125.010 125.010 125.443 -0.433 RESID 111 (F): HA 4.754 4.754 5.295 -0.541 RESID 111 (F): CA 58.184 58.184 57.559 0.625 RESID 111 (F): CB 38.380 38.380 41.243 -2.863 RESID 112 (V): N 122.957 122.957 122.276 0.681 RESID 112 (V): HA 4.440 4.440 4.490 -0.050 RESID 112 (V): CA 58.256 58.256 61.468 -3.212 RESID 112 (V): CB 31.093 31.093 33.091 -1.998 RESID 113 (Q): N 130.864 130.864 126.760 4.104 RESID 113 (Q): HA 5.319 5.319 4.854 0.465 RESID 113 (Q): CA 51.119 51.119 54.837 -3.718 RESID 113 (Q): CB 28.164 28.164 31.389 -3.225 RESID 114 (D): N 126.272 126.272 123.636 2.636 RESID 114 (D): HA 4.327 4.327 4.923 -0.596 RESID 114 (D): CA 51.773 51.773 53.216 -1.443 RESID 114 (D): CB 39.855 39.855 43.828 -3.973 RESID 115 (A): N 120.134 120.134 122.087 -1.953 RESID 115 (A): HA 3.699 3.699 4.500 -0.801 RESID 115 (A): CA 48.901 48.901 51.987 -3.086 RESID 115 (A): CB 17.751 17.751 19.700 -1.949 RESID 116 (A): N 121.377 121.377 124.167 -2.790 RESID 116 (A): HA 3.953 3.953 4.244 -0.291 RESID 116 (A): CA 49.988 49.988 52.157 -2.169 RESID 116 (A): CB 16.200 16.200 19.703 -3.503 RESID 117 (K): N 121.536 121.536 121.645 -0.109 RESID 117 (K): HA 4.139 4.139 4.468 -0.329 RESID 117 (K): CA 53.646 53.646 55.550 -1.903 RESID 117 (K): CB 30.579 30.579 32.201 -1.622 N HA C CA CB H RESID 6 (D): -1.085 -0.048 ----- -3.764 -2.499 ----- RESID 7 (P): ----- -0.032 ----- -3.269 -2.583 ----- RESID 8 (D): 0.883 -0.173 ----- -2.264 -2.195 ----- RESID 9 (G): 0.231 ----- ----- -2.547 ----- ----- RESID 10 (L): 2.440 -0.537 ----- -1.177 -3.430 ----- RESID 11 (A): 2.398 -0.258 ----- -2.312 -2.673 ----- RESID 12 (D): -2.673 0.052 ----- -3.090 -3.845 ----- RESID 13 (P): ----- -0.137 ----- -3.528 -2.981 ----- RESID 14 (M): -0.363 -0.625 ----- -0.795 -2.205 ----- RESID 15 (K): 1.989 -0.268 ----- -3.825 -4.264 ----- RESID 16 (W): 2.948 -0.226 ----- -3.141 -4.131 ----- RESID 17 (S): 2.626 -0.019 ----- -3.694 -2.760 ----- RESID 18 (K): -0.155 0.108 ----- -1.618 -1.895 ----- RESID 19 (V): -3.667 -0.328 ----- -2.577 -2.498 ----- RESID 20 (P): ----- -0.278 ----- -2.875 -3.047 ----- RESID 21 (S): 0.642 -0.140 ----- -2.623 -2.680 ----- RESID 22 (G): -0.230 ----- ----- -2.089 ----- ----- RESID 23 (L): 1.807 -0.147 ----- -1.891 -2.443 ----- RESID 24 (K): 0.943 0.041 ----- -2.412 -1.542 ----- RESID 25 (N): 1.193 -0.119 ----- -2.163 -2.780 ----- RESID 26 (G): 0.476 ----- ----- -1.679 ----- ----- RESID 27 (E): -1.432 0.332 ----- -4.114 -0.071 ----- RESID 28 (L): 0.308 -0.241 ----- -2.424 1.809 ----- RESID 29 (K): 1.480 0.230 ----- -3.127 -3.771 ----- RESID 30 (V): 4.787 -0.301 ----- -1.947 -3.977 ----- RESID 31 (E): 1.929 -0.174 ----- -0.413 -3.760 ----- RESID 32 (A): 6.112 -0.194 ----- -0.048 -2.989 ----- RESID 33 (E): -3.084 -0.451 ----- -0.326 -4.009 ----- RESID 34 (G): -3.091 ----- ----- -4.462 ----- ----- RESID 35 (G): -1.758 ----- ----- -1.076 ----- ----- RESID 36 (S): 0.871 0.128 ----- -2.819 -2.547 ----- RESID 37 (S): 3.755 0.110 ----- -2.475 -1.203 ----- RESID 38 (L): 2.266 0.292 ----- -2.363 -2.544 ----- RESID 39 (F): -0.044 -0.121 ----- -3.706 -1.335 ----- RESID 40 (A): -1.894 -0.216 ----- -1.539 -1.918 ----- RESID 41 (C): 2.555 -0.776 ----- -0.134 -3.473 ----- RESID 42 (K): 6.611 -0.086 ----- -2.383 -1.468 ----- RESID 43 (N): -4.340 -0.021 ----- -3.405 -4.815 ----- RESID 44 (Y): -0.376 -0.013 ----- -1.776 -1.714 ----- RESID 45 (K): -1.481 -0.617 ----- -1.998 -2.747 ----- RESID 46 (S): -6.458 -0.354 ----- -4.060 -1.630 ----- RESID 47 (F): -2.926 -0.429 ----- -2.711 -4.511 ----- RESID 48 (W): 1.207 0.067 ----- -2.002 -1.405 ----- RESID 49 (I): -1.440 -0.117 ----- -1.490 -0.107 ----- RESID 50 (S): 2.738 -0.048 ----- -1.819 -1.202 ----- RESID 51 (S): -4.760 -0.138 ----- -1.712 -3.022 ----- RESID 52 (V): 2.009 0.124 ----- -1.394 -3.151 ----- RESID 53 (K): 1.612 0.317 ----- -2.946 -1.763 ----- RESID 54 (E): 0.511 1.170 ----- -2.151 -0.721 ----- RESID 55 (E): 8.277 -0.508 ----- -1.926 -4.978 ----- RESID 56 (G): -4.056 ----- ----- -3.520 ----- ----- RESID 57 (K): 3.820 -0.165 ----- -2.145 -3.058 ----- RESID 58 (F): 2.168 -0.284 ----- -0.464 -3.339 ----- RESID 59 (K): 3.402 -0.245 ----- -3.994 -5.556 ----- RESID 60 (E): 3.918 -0.043 ----- -1.667 -3.473 ----- RESID 61 (N): 1.133 -0.167 ----- -2.230 -3.690 ----- RESID 62 (T): -1.645 -0.054 ----- -3.433 -2.422 ----- RESID 63 (S): 1.767 0.161 ----- -3.525 -2.721 ----- RESID 64 (Y): 1.623 -0.045 ----- -2.372 -2.882 ----- RESID 65 (K): -1.556 0.084 ----- -3.592 -2.849 ----- RESID 66 (E): -1.769 -0.012 ----- -2.444 -3.263 ----- RESID 67 (F): 2.251 -0.430 ----- -0.406 -2.680 ----- RESID 68 (D): 4.597 -0.273 ----- -3.100 -3.723 ----- RESID 69 (G): 6.237 ----- ----- -3.595 ----- ----- RESID 70 (G): 3.985 ----- ----- -1.397 ----- ----- RESID 71 (W): -2.702 0.024 ----- -3.475 -4.651 ----- RESID 72 (Y): -5.467 0.723 ----- -5.245 -2.318 ----- RESID 73 (L): -2.983 0.013 ----- -2.774 -2.809 ----- RESID 74 (V): 2.024 -0.165 ----- -2.457 -3.346 ----- RESID 75 (K): 0.401 0.008 ----- -2.995 -2.287 ----- RESID 76 (I): -0.817 0.403 ----- -3.230 -1.748 ----- RESID 77 (E): -0.585 -0.104 ----- -2.871 -0.100 ----- RESID 78 (D): 2.767 -0.075 ----- -3.802 -3.376 ----- RESID 79 (N): 0.895 -0.389 ----- -2.121 -5.869 ----- RESID 80 (E): -2.106 0.403 ----- -2.676 -1.456 ----- RESID 81 (L): -2.524 -0.497 ----- -2.879 -1.893 ----- RESID 82 (K): 2.308 -0.326 ----- -2.135 -3.913 ----- RESID 83 (V): 6.684 -0.166 ----- -0.894 -2.932 ----- RESID 84 (I): 4.889 -0.129 ----- -2.021 -2.142 ----- RESID 85 (I): 0.443 0.009 ----- -1.241 -1.517 ----- RESID 86 (N): 2.524 0.016 ----- -3.707 -2.947 ----- RESID 87 (R): -1.255 -0.159 ----- -2.154 -2.353 ----- RESID 88 (N): 1.981 0.270 ----- -4.216 -3.534 ----- RESID 89 (E): 2.302 -0.023 ----- -2.778 -2.419 ----- RESID 90 (T): -1.944 0.093 ----- -2.194 -2.527 ----- RESID 91 (N): -4.161 0.030 ----- -3.807 -1.936 ----- RESID 92 (A): 0.284 0.080 ----- -2.939 -1.268 ----- RESID 93 (S): -2.265 0.189 ----- -4.304 -2.278 ----- RESID 94 (R): -1.000 0.164 ----- -2.630 -4.019 ----- RESID 95 (S): 0.424 0.882 ----- -3.638 -1.059 ----- RESID 96 (F): -1.905 0.090 ----- -2.033 -4.918 ----- RESID 97 (T): -0.928 -0.014 ----- -3.396 -2.882 ----- RESID 98 (V): 1.382 0.221 ----- -4.062 -1.370 ----- RESID 99 (C): -0.333 0.667 ----- -2.930 -3.878 ----- RESID 100 (V): -1.938 0.360 ----- -3.923 -2.304 ----- RESID 101 (E): -5.903 -0.099 ----- -2.482 -1.481 ----- RESID 102 (A): -3.474 -0.901 ----- -2.133 -0.217 ----- RESID 103 (G): 1.423 ----- ----- -2.133 ----- ----- RESID 104 (N): 1.587 -0.056 ----- -2.899 -3.379 ----- RESID 105 (A): 4.010 0.179 ----- -2.246 -2.044 ----- RESID 106 (F): 0.585 0.117 ----- -2.861 -1.117 ----- RESID 107 (D): -2.912 -0.123 ----- -2.578 1.305 ----- RESID 108 (E): -5.697 0.721 ----- -4.422 0.746 ----- RESID 109 (F): -2.351 -0.133 ----- -1.721 -0.639 ----- RESID 110 (K): 0.048 -0.359 ----- -3.059 -1.302 ----- RESID 111 (F): -0.433 -0.541 ----- 0.625 -2.863 ----- RESID 112 (V): 0.681 -0.050 ----- -3.212 -1.998 ----- RESID 113 (Q): 4.104 0.465 ----- -3.718 -3.225 ----- RESID 114 (D): 2.636 -0.596 ----- -1.443 -3.973 ----- RESID 115 (A): -1.953 -0.801 ----- -3.086 -1.949 ----- RESID 116 (A): -2.790 -0.291 ----- -2.169 -3.503 ----- RESID 117 (K): -0.109 -0.329 ----- -1.903 -1.622 ----- DATA CS_STAT_INFO N RMS: 2.883 ppm Count: 110 Average Difference: -0.324 +/- 2.878 ppm DATA CS_STAT_INFO HA RMS: 0.434 ppm Count: 112 Average Difference: 0.085 +/- 0.427 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.748 ppm Count: 113 Average Difference: 2.538 +/- 1.058 ppm DATA CS_STAT_INFO CB RMS: 2.869 ppm Count: 104 Average Difference: 2.540 +/- 1.339 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.267 116.267 119.638 -3.371 RESID 5 (S): HA 4.349 4.349 4.695 -0.346 RESID 5 (S): CA 55.478 55.478 57.349 -1.871 RESID 5 (S): CB 61.191 61.191 64.750 -3.559 RESID 6 (D): N 123.039 123.039 121.655 1.384 RESID 6 (D): HA 4.827 4.827 5.014 -0.187 RESID 6 (D): CA 49.671 49.671 51.686 -2.015 RESID 6 (D): CB 38.656 38.656 39.943 -1.287 RESID 7 (P): HA 4.317 4.317 4.310 0.007 RESID 7 (P): CA 61.147 61.147 64.417 -3.270 RESID 7 (P): CB 29.478 29.478 31.893 -2.415 RESID 8 (D): N 119.159 119.159 117.725 1.434 RESID 8 (D): HA 4.565 4.565 4.678 -0.113 RESID 8 (D): CA 51.860 51.860 54.296 -2.436 RESID 8 (D): CB 38.725 38.725 39.879 -1.154 RESID 9 (G): N 108.837 108.837 107.944 0.893 RESID 9 (G): CA 43.136 43.136 45.142 -2.006 RESID 10 (L): N 121.571 121.571 118.096 3.475 RESID 10 (L): HA 4.267 4.267 4.686 -0.419 RESID 10 (L): CA 52.391 52.391 53.786 -1.395 RESID 10 (L): CB 39.863 39.863 42.645 -2.782 RESID 11 (A): N 125.169 125.169 123.227 1.942 RESID 11 (A): HA 4.336 4.336 4.532 -0.196 RESID 11 (A): CA 48.984 48.984 51.177 -2.193 RESID 11 (A): CB 17.182 17.182 19.306 -2.124 RESID 12 (D): N 122.672 122.672 125.570 -2.898 RESID 12 (D): HA 4.736 4.736 4.863 -0.127 RESID 12 (D): CA 49.702 49.702 52.309 -2.607 RESID 12 (D): CB 37.831 37.831 41.636 -3.805 RESID 13 (P): HA 4.304 4.304 4.513 -0.209 RESID 13 (P): CA 59.600 59.600 62.599 -2.999 RESID 13 (P): CB 29.516 29.516 32.679 -3.163 RESID 14 (M): N 120.151 120.151 117.342 2.809 RESID 14 (M): HA 3.780 3.780 4.592 -0.812 RESID 14 (M): CA 55.822 55.822 56.065 -0.243 RESID 14 (M): CB 30.909 30.909 33.620 -2.711 RESID 15 (K): N 123.897 123.897 121.317 2.580 RESID 15 (K): HA 4.457 4.457 4.683 -0.226 RESID 15 (K): CA 51.407 51.407 55.355 -3.948 RESID 15 (K): CB 32.453 32.453 36.226 -3.773 RESID 16 (W): N 125.776 125.776 124.908 0.868 RESID 16 (W): HA 5.075 5.075 5.432 -0.357 RESID 16 (W): CA 53.652 53.652 56.597 -2.945 RESID 16 (W): CB 28.000 28.000 30.775 -2.775 RESID 17 (S): N 120.772 120.772 119.569 1.203 RESID 17 (S): HA 4.403 4.403 4.407 -0.004 RESID 17 (S): CA 56.167 56.167 60.326 -4.159 RESID 17 (S): CB 60.833 60.833 63.438 -2.605 RESID 18 (K): N 121.096 121.096 120.511 0.585 RESID 18 (K): HA 4.718 4.718 4.530 0.188 RESID 18 (K): CA 53.735 53.735 55.485 -1.750 RESID 18 (K): CB 32.917 32.917 34.907 -1.990 RESID 19 (V): N 116.358 116.358 118.933 -2.575 RESID 19 (V): HA 4.423 4.423 4.510 -0.087 RESID 19 (V): CA 55.230 55.230 58.029 -2.799 RESID 19 (V): CB 31.026 31.026 33.257 -2.231 RESID 20 (P): HA 4.303 4.303 4.393 -0.090 RESID 20 (P): CA 59.770 59.770 62.429 -2.659 RESID 20 (P): CB 29.553 29.553 32.496 -2.943 RESID 21 (S): N 118.882 118.882 114.856 4.026 RESID 21 (S): HA 4.084 4.084 4.418 -0.334 RESID 21 (S): CA 57.657 57.657 58.779 -1.122 RESID 21 (S): CB 60.173 60.173 63.387 -3.214 RESID 22 (G): N 109.523 109.523 111.279 -1.756 RESID 22 (G): CA 42.404 42.404 45.673 -3.269 RESID 23 (L): N 123.003 123.003 122.543 0.460 RESID 23 (L): HA 4.034 4.034 4.291 -0.257 RESID 23 (L): CA 53.603 53.603 55.266 -1.663 RESID 23 (L): CB 40.071 40.071 41.739 -1.668 RESID 24 (K): N 129.004 129.004 128.126 0.878 RESID 24 (K): HA 4.510 4.510 4.475 0.035 RESID 24 (K): CA 53.237 53.237 55.713 -2.476 RESID 24 (K): CB 32.161 32.161 34.260 -2.099 RESID 25 (N): N 126.336 126.336 126.143 0.193 RESID 25 (N): HA 4.324 4.324 4.446 -0.122 RESID 25 (N): CA 51.620 51.620 53.801 -2.181 RESID 25 (N): CB 34.985 34.985 37.967 -2.982 RESID 26 (G): N 103.076 103.076 104.539 -1.463 RESID 26 (G): CA 43.549 43.549 45.197 -1.649 RESID 27 (E): N 120.878 120.878 121.018 -0.140 RESID 27 (E): HA 5.202 5.202 5.189 0.013 RESID 27 (E): CA 51.233 51.233 54.920 -3.687 RESID 27 (E): CB 30.761 30.761 32.343 -1.582 RESID 28 (L): N 128.583 128.583 125.276 3.307 RESID 28 (L): HA 4.555 4.555 4.677 -0.122 RESID 28 (L): CA 50.324 50.324 54.032 -3.708 RESID 28 (L): CB 43.517 43.517 43.955 -0.438 RESID 29 (K): N 127.554 127.554 124.372 3.182 RESID 29 (K): HA 4.901 4.901 4.547 0.354 RESID 29 (K): CA 52.839 52.839 56.086 -3.247 RESID 29 (K): CB 29.523 29.523 32.965 -3.442 RESID 30 (V): N 127.915 127.915 122.168 5.747 RESID 30 (V): HA 4.184 4.184 4.509 -0.325 RESID 30 (V): CA 58.308 58.308 60.931 -2.623 RESID 30 (V): CB 32.270 32.270 36.073 -3.803 RESID 31 (E): N 125.151 125.151 124.369 0.782 RESID 31 (E): HA 4.361 4.361 4.637 -0.276 RESID 31 (E): CA 54.100 54.100 55.002 -0.902 RESID 31 (E): CB 27.703 27.703 31.242 -3.539 RESID 32 (A): N 126.271 126.271 120.751 5.520 RESID 32 (A): HA 4.016 4.016 4.290 -0.274 RESID 32 (A): CA 53.127 53.127 54.137 -1.010 RESID 32 (A): CB 15.266 15.266 18.438 -3.171 RESID 33 (E): N 113.076 113.076 115.984 -2.908 RESID 33 (E): HA 3.965 3.965 4.389 -0.424 RESID 33 (E): CA 55.985 55.985 56.603 -0.619 RESID 33 (E): CB 26.929 26.929 30.146 -3.217 RESID 34 (G): N 104.905 104.905 108.444 -3.539 RESID 34 (G): CA 40.707 40.707 45.200 -4.493 RESID 35 (G): N 105.946 105.946 107.193 -1.247 RESID 35 (G): CA 42.988 42.988 44.553 -1.565 RESID 36 (S): N 116.044 116.044 115.733 0.311 RESID 36 (S): HA 5.539 5.539 5.310 0.229 RESID 36 (S): CA 54.323 54.323 57.244 -2.921 RESID 36 (S): CB 62.808 62.808 64.936 -2.128 RESID 37 (S): N 119.501 119.501 121.115 -1.614 RESID 37 (S): HA 4.712 4.712 4.762 -0.050 RESID 37 (S): CA 55.548 55.548 57.766 -2.218 RESID 37 (S): CB 63.943 63.943 66.041 -2.098 RESID 38 (L): N 125.962 125.962 123.549 2.413 RESID 38 (L): HA 5.253 5.253 5.137 0.116 RESID 38 (L): CA 51.782 51.782 54.442 -2.660 RESID 38 (L): CB 42.834 42.834 45.733 -2.899 RESID 39 (F): N 124.707 124.707 123.719 0.988 RESID 39 (F): HA 5.139 5.139 5.114 0.025 RESID 39 (F): CA 52.131 52.131 56.025 -3.894 RESID 39 (F): CB 38.952 38.952 40.557 -1.605 RESID 40 (A): N 124.994 124.994 127.717 -2.723 RESID 40 (A): HA 5.635 5.635 5.045 0.590 RESID 40 (A): CA 48.301 48.301 50.469 -2.168 RESID 40 (A): CB 19.446 19.446 19.018 0.428 RESID 41 (C): N 125.757 125.757 123.736 2.021 RESID 41 (C): HA 4.146 4.146 4.179 -0.033 RESID 41 (C): CA 56.465 56.465 60.238 -3.773 RESID 41 (C): CB 25.973 25.973 28.259 -2.286 RESID 42 (K): N 129.019 129.019 126.693 2.326 RESID 42 (K): HA 4.260 4.260 4.456 -0.196 RESID 42 (K): CA 54.851 54.851 57.219 -2.368 RESID 42 (K): CB 32.107 32.107 33.329 -1.222 RESID 43 (N): N 113.240 113.240 114.675 -1.435 RESID 43 (N): HA 4.525 4.525 4.692 -0.167 RESID 43 (N): CA 50.235 50.235 53.132 -2.897 RESID 43 (N): CB 34.861 34.861 39.602 -4.740 RESID 44 (Y): N 119.335 119.335 118.939 0.396 RESID 44 (Y): HA 4.557 4.557 4.649 -0.092 RESID 44 (Y): CA 55.718 55.718 57.792 -2.074 RESID 44 (Y): CB 37.372 37.372 42.074 -4.702 RESID 45 (K): N 120.676 120.676 120.754 -0.078 RESID 45 (K): HA 4.036 4.036 4.747 -0.711 RESID 45 (K): CA 54.538 54.538 56.420 -1.882 RESID 45 (K): CB 30.233 30.233 33.874 -3.641 RESID 46 (S): N 108.797 108.797 115.470 -6.673 RESID 46 (S): HA 4.388 4.388 4.807 -0.419 RESID 46 (S): CA 53.664 53.664 57.376 -3.712 RESID 46 (S): CB 61.810 61.810 63.585 -1.775 RESID 47 (F): N 117.325 117.325 119.767 -2.442 RESID 47 (F): HA 4.642 4.642 5.216 -0.574 RESID 47 (F): CA 53.617 53.617 56.815 -3.198 RESID 47 (F): CB 37.101 37.101 41.833 -4.732 RESID 48 (W): N 117.090 117.090 115.860 1.230 RESID 48 (W): HA 5.235 5.235 5.280 -0.045 RESID 48 (W): CA 53.492 53.492 55.810 -2.318 RESID 48 (W): CB 29.895 29.895 31.580 -1.685 RESID 49 (I): N 119.682 119.682 119.841 -0.159 RESID 49 (I): HA 4.031 4.031 4.449 -0.418 RESID 49 (I): CA 60.473 60.473 60.840 -0.367 RESID 49 (I): CB 36.436 36.436 37.348 -0.912 RESID 50 (S): N 124.071 124.071 121.590 2.481 RESID 50 (S): HA 4.708 4.708 4.800 -0.092 RESID 50 (S): CA 56.110 56.110 57.980 -1.869 RESID 50 (S): CB 63.816 63.816 64.860 -1.044 RESID 51 (S): N 111.253 111.253 115.821 -4.568 RESID 51 (S): HA 4.557 4.557 4.735 -0.178 RESID 51 (S): CA 55.564 55.564 58.072 -2.508 RESID 51 (S): CB 62.821 62.821 66.591 -3.770 RESID 52 (V): N 121.147 121.147 123.289 -2.142 RESID 52 (V): HA 4.731 4.731 4.482 0.249 RESID 52 (V): CA 59.126 59.126 61.161 -2.035 RESID 52 (V): CB 32.500 32.500 35.034 -2.534 RESID 53 (K): N 126.128 126.128 127.370 -1.242 RESID 53 (K): HA 5.007 5.007 4.739 0.268 RESID 53 (K): CA 51.723 51.723 56.039 -4.316 RESID 53 (K): CB 33.772 33.772 34.178 -0.406 RESID 54 (E): N 124.160 124.160 125.043 -0.883 RESID 54 (E): HA 4.758 4.758 4.988 -0.230 RESID 54 (E): CA 53.259 53.259 57.031 -3.772 RESID 54 (E): CB 31.059 31.059 32.637 -1.578 RESID 55 (E): N 127.218 127.218 118.302 8.916 RESID 55 (E): HA 3.908 3.908 4.549 -0.641 RESID 55 (E): CA 54.546 54.546 56.735 -2.189 RESID 55 (E): CB 25.294 25.294 31.122 -5.828 RESID 56 (G): N 104.894 104.894 107.887 -2.993 RESID 56 (G): CA 42.881 42.881 45.779 -2.898 RESID 57 (K): N 120.444 120.444 117.561 2.883 RESID 57 (K): HA 4.564 4.564 4.747 -0.183 RESID 57 (K): CA 51.959 51.959 54.286 -2.327 RESID 57 (K): CB 32.188 32.188 35.191 -3.003 RESID 58 (F): N 121.824 121.824 119.984 1.840 RESID 58 (F): HA 4.771 4.771 5.226 -0.455 RESID 58 (F): CA 56.165 56.165 56.158 0.007 RESID 58 (F): CB 36.902 36.902 39.974 -3.072 RESID 59 (K): N 123.205 123.205 122.636 0.569 RESID 59 (K): HA 4.451 4.451 4.863 -0.412 RESID 59 (K): CA 50.985 50.985 55.117 -4.132 RESID 59 (K): CB 29.791 29.791 34.202 -4.411 RESID 60 (E): N 122.647 122.647 118.283 4.364 RESID 60 (E): HA 4.260 4.260 4.596 -0.336 RESID 60 (E): CA 53.906 53.906 55.341 -1.435 RESID 60 (E): CB 27.663 27.663 31.754 -4.091 RESID 61 (N): N 119.907 119.907 117.945 1.962 RESID 61 (N): HA 4.845 4.845 4.855 -0.010 RESID 61 (N): CA 50.752 50.752 53.129 -2.377 RESID 61 (N): CB 36.023 36.023 40.372 -4.349 RESID 62 (T): N 113.271 113.271 113.777 -0.506 RESID 62 (T): HA 4.308 4.308 4.393 -0.085 RESID 62 (T): CA 59.310 59.310 62.029 -2.720 RESID 62 (T): CB 66.813 66.813 68.674 -1.861 RESID 63 (S): N 116.521 116.521 114.320 2.201 RESID 63 (S): HA 4.650 4.650 4.450 0.200 RESID 63 (S): CA 54.094 54.094 57.531 -3.437 RESID 63 (S): CB 61.617 61.617 64.552 -2.935 RESID 64 (Y): N 120.183 120.183 117.946 2.237 RESID 64 (Y): HA 4.838 4.838 4.885 -0.047 RESID 64 (Y): CA 56.403 56.403 57.646 -1.243 RESID 64 (Y): CB 36.569 36.569 38.682 -2.113 RESID 65 (K): N 115.195 115.195 114.598 0.597 RESID 65 (K): HA 4.721 4.721 4.643 0.078 RESID 65 (K): CA 52.706 52.706 56.605 -3.899 RESID 65 (K): CB 31.820 31.820 34.593 -2.773 RESID 66 (E): N 117.231 117.231 119.419 -2.188 RESID 66 (E): HA 5.213 5.213 5.157 0.056 RESID 66 (E): CA 52.613 52.613 55.104 -2.491 RESID 66 (E): CB 30.793 30.793 34.272 -3.479 RESID 67 (F): N 121.532 121.532 119.981 1.551 RESID 67 (F): HA 4.430 4.430 4.664 -0.234 RESID 67 (F): CA 56.269 56.269 56.484 -0.215 RESID 67 (F): CB 40.275 40.275 43.036 -2.761 RESID 68 (D): N 128.157 128.157 125.054 3.103 RESID 68 (D): HA 4.428 4.428 4.638 -0.210 RESID 68 (D): CA 49.556 49.556 51.771 -2.215 RESID 68 (D): CB 38.424 38.424 39.950 -1.526 RESID 69 (G): N 114.151 114.151 108.021 6.130 RESID 69 (G): CA 40.899 40.899 43.883 -2.984 RESID 70 (G): N 113.714 113.714 110.177 3.537 RESID 70 (G): CA 43.994 43.994 45.388 -1.393 RESID 71 (W): N 117.823 117.823 121.078 -3.255 RESID 71 (W): HA 4.808 4.808 4.552 0.256 RESID 71 (W): CA 52.777 52.777 56.151 -3.374 RESID 71 (W): CB 25.645 25.645 29.775 -4.130 RESID 72 (Y): N 114.204 114.204 120.077 -5.873 RESID 72 (Y): HA 5.125 5.125 5.044 0.081 RESID 72 (Y): CA 51.435 51.435 56.317 -4.882 RESID 72 (Y): CB 38.620 38.620 40.702 -2.082 RESID 73 (L): N 121.469 121.469 126.228 -4.759 RESID 73 (L): HA 4.767 4.767 4.641 0.126 RESID 73 (L): CA 51.332 51.332 53.562 -2.230 RESID 73 (L): CB 43.403 43.403 45.777 -2.374 RESID 74 (V): N 124.558 124.558 125.642 -1.084 RESID 74 (V): HA 4.783 4.783 4.070 0.713 RESID 74 (V): CA 57.812 57.812 61.794 -3.982 RESID 74 (V): CB 31.820 31.820 32.999 -1.179 RESID 75 (K): N 125.824 125.824 127.136 -1.312 RESID 75 (K): HA 5.110 5.110 4.891 0.219 RESID 75 (K): CA 52.804 52.804 55.129 -2.325 RESID 75 (K): CB 34.575 34.575 35.429 -0.854 RESID 76 (I): N 124.647 124.647 126.714 -2.067 RESID 76 (I): HA 5.078 5.078 4.148 0.930 RESID 76 (I): CA 57.367 57.367 61.898 -4.531 RESID 76 (I): CB 37.593 37.593 37.654 -0.061 RESID 77 (E): N 128.081 128.081 127.716 0.365 RESID 77 (E): HA 4.444 4.444 4.561 -0.117 RESID 77 (E): CA 52.471 52.471 55.361 -2.890 RESID 77 (E): CB 29.914 29.914 31.597 -1.683 RESID 78 (D): N 126.158 126.158 123.433 2.725 RESID 78 (D): HA 4.100 4.100 4.232 -0.132 RESID 78 (D): CA 54.063 54.063 56.340 -2.276 RESID 78 (D): CB 36.738 36.738 40.505 -3.767 RESID 79 (N): N 118.653 118.653 117.235 1.418 RESID 79 (N): HA 4.646 4.646 4.754 -0.108 RESID 79 (N): CA 51.209 51.209 54.805 -3.596 RESID 79 (N): CB 35.350 35.350 38.450 -3.100 RESID 80 (E): N 120.378 120.378 121.056 -0.678 RESID 80 (E): HA 5.509 5.509 5.051 0.458 RESID 80 (E): CA 52.860 52.860 54.847 -1.987 RESID 80 (E): CB 29.673 29.673 29.586 0.087 RESID 81 (L): N 125.771 125.771 126.884 -1.113 RESID 81 (L): HA 4.966 4.966 4.698 0.268 RESID 81 (L): CA 51.014 51.014 55.691 -4.677 RESID 81 (L): CB 42.550 42.550 43.175 -0.625 RESID 82 (K): N 128.076 128.076 126.117 1.959 RESID 82 (K): HA 5.245 5.245 5.693 -0.448 RESID 82 (K): CA 52.332 52.332 53.903 -1.571 RESID 82 (K): CB 32.179 32.179 36.286 -4.107 RESID 83 (V): N 124.216 124.216 115.217 8.999 RESID 83 (V): HA 4.908 4.908 5.220 -0.312 RESID 83 (V): CA 58.380 58.380 59.121 -0.741 RESID 83 (V): CB 32.168 32.168 35.357 -3.189 RESID 84 (I): N 129.084 129.084 122.222 6.862 RESID 84 (I): HA 4.530 4.530 4.749 -0.219 RESID 84 (I): CA 58.406 58.406 59.770 -1.364 RESID 84 (I): CB 38.166 38.166 41.931 -3.765 RESID 85 (I): N 127.360 127.360 124.222 3.138 RESID 85 (I): HA 4.585 4.585 4.857 -0.272 RESID 85 (I): CA 58.460 58.460 59.947 -1.487 RESID 85 (I): CB 38.498 38.498 40.171 -1.673 RESID 86 (N): N 128.337 128.337 125.485 2.852 RESID 86 (N): HA 4.766 4.766 4.874 -0.108 RESID 86 (N): CA 50.182 50.182 53.496 -3.314 RESID 86 (N): CB 36.891 36.891 40.153 -3.262 RESID 87 (R): N 119.368 119.368 120.571 -1.203 RESID 87 (R): HA 3.991 3.991 4.295 -0.304 RESID 87 (R): CA 54.198 54.198 56.777 -2.579 RESID 87 (R): CB 28.403 28.403 30.684 -2.281 RESID 88 (N): N 125.082 125.082 124.177 0.905 RESID 88 (N): HA 4.725 4.725 4.673 0.052 RESID 88 (N): CA 49.103 49.103 52.727 -3.624 RESID 88 (N): CB 34.757 34.757 38.966 -4.209 RESID 89 (E): N 125.309 125.309 124.082 1.227 RESID 89 (E): HA 4.358 4.358 4.316 0.042 RESID 89 (E): CA 53.013 53.013 56.818 -3.804 RESID 89 (E): CB 27.084 27.084 29.663 -2.579 RESID 90 (T): N 112.516 112.516 109.675 2.841 RESID 90 (T): HA 4.534 4.534 4.406 0.128 RESID 90 (T): CA 58.161 58.161 60.104 -1.943 RESID 90 (T): CB 68.409 68.409 72.544 -4.135 RESID 91 (N): N 116.717 116.717 120.255 -3.538 RESID 91 (N): HA 4.707 4.707 4.589 0.118 RESID 91 (N): CA 49.796 49.796 53.796 -4.000 RESID 91 (N): CB 35.474 35.474 38.202 -2.728 RESID 92 (A): N 122.025 122.025 122.916 -0.891 RESID 92 (A): HA 4.636 4.636 4.585 0.051 RESID 92 (A): CA 48.049 48.049 50.487 -2.438 RESID 92 (A): CB 19.716 19.716 20.714 -0.998 RESID 93 (S): N 115.895 115.895 119.060 -3.165 RESID 93 (S): HA 4.536 4.536 4.503 0.033 RESID 93 (S): CA 54.865 54.865 58.722 -3.857 RESID 93 (S): CB 61.292 61.292 63.814 -2.522 RESID 94 (R): N 119.529 119.529 122.283 -2.754 RESID 94 (R): HA 4.914 4.914 4.850 0.064 RESID 94 (R): CA 52.096 52.096 54.082 -1.986 RESID 94 (R): CB 29.512 29.512 33.201 -3.689 RESID 95 (S): N 114.542 114.542 114.376 0.166 RESID 95 (S): HA 5.926 5.926 4.789 1.137 RESID 95 (S): CA 54.219 54.219 57.484 -3.265 RESID 95 (S): CB 65.271 65.271 65.185 0.086 RESID 96 (F): N 117.183 117.183 116.989 0.194 RESID 96 (F): HA 5.338 5.338 5.191 0.147 RESID 96 (F): CA 54.480 54.480 55.991 -1.511 RESID 96 (F): CB 38.868 38.868 41.430 -2.562 RESID 97 (T): N 115.263 115.263 116.010 -0.747 RESID 97 (T): HA 5.250 5.250 5.119 0.131 RESID 97 (T): CA 58.178 58.178 61.196 -3.018 RESID 97 (T): CB 69.068 69.068 71.561 -2.493 RESID 98 (V): N 125.442 125.442 120.350 5.092 RESID 98 (V): HA 4.857 4.857 4.765 0.092 RESID 98 (V): CA 57.409 57.409 59.406 -1.997 RESID 98 (V): CB 32.929 32.929 33.924 -0.995 RESID 99 (C): N 127.111 127.111 124.558 2.553 RESID 99 (C): HA 5.346 5.346 5.103 0.243 RESID 99 (C): CA 53.951 53.951 57.726 -3.775 RESID 99 (C): CB 25.942 25.942 30.239 -4.297 RESID 100 (V): N 120.146 120.146 121.735 -1.589 RESID 100 (V): HA 5.383 5.383 5.134 0.249 RESID 100 (V): CA 55.713 55.713 59.693 -3.980 RESID 100 (V): CB 32.643 32.643 33.503 -0.860 RESID 101 (E): N 118.807 118.807 126.607 -7.800 RESID 101 (E): HA 4.752 4.752 4.647 0.105 RESID 101 (E): CA 51.435 51.435 54.654 -3.219 RESID 101 (E): CB 31.721 31.721 31.274 0.447 RESID 102 (A): N 124.088 124.088 123.723 0.365 RESID 102 (A): HA 3.857 3.857 4.908 -1.051 RESID 102 (A): CA 47.878 47.878 50.964 -3.086 RESID 102 (A): CB 18.025 18.025 20.667 -2.642 RESID 103 (G): N 111.186 111.186 108.008 3.178 RESID 103 (G): CA 44.643 44.643 45.820 -1.177 RESID 104 (N): N 123.092 123.092 120.172 2.920 RESID 104 (N): HA 4.672 4.672 4.821 -0.149 RESID 104 (N): CA 50.696 50.696 53.329 -2.633 RESID 104 (N): CB 36.407 36.407 39.269 -2.862 RESID 105 (A): N 122.653 122.653 120.207 2.446 RESID 105 (A): HA 4.431 4.431 4.587 -0.156 RESID 105 (A): CA 48.668 48.668 51.233 -2.565 RESID 105 (A): CB 18.936 18.936 21.012 -2.076 RESID 106 (F): N 116.011 116.011 114.658 1.353 RESID 106 (F): HA 5.417 5.417 5.295 0.122 RESID 106 (F): CA 53.558 53.558 55.248 -1.690 RESID 106 (F): CB 40.484 40.484 42.157 -1.673 RESID 107 (D): N 121.992 121.992 119.283 2.709 RESID 107 (D): HA 4.594 4.594 4.710 -0.116 RESID 107 (D): CA 50.524 50.524 52.682 -2.158 RESID 107 (D): CB 43.091 43.091 44.886 -1.795 RESID 108 (E): N 119.354 119.354 120.894 -1.540 RESID 108 (E): HA 5.009 5.009 4.689 0.320 RESID 108 (E): CA 51.988 51.988 54.798 -2.810 RESID 108 (E): CB 31.317 31.317 33.117 -1.800 RESID 109 (F): N 122.098 122.098 122.708 -0.610 RESID 109 (F): HA 4.958 4.958 4.832 0.126 RESID 109 (F): CA 52.787 52.787 56.111 -3.324 RESID 109 (F): CB 40.443 40.443 41.688 -1.245 RESID 110 (K): N 124.500 124.500 124.706 -0.206 RESID 110 (K): HA 4.692 4.692 4.609 0.083 RESID 110 (K): CA 51.891 51.891 55.117 -3.227 RESID 110 (K): CB 33.012 33.012 33.275 -0.263 RESID 111 (F): N 125.010 125.010 125.558 -0.548 RESID 111 (F): HA 4.754 4.754 5.182 -0.428 RESID 111 (F): CA 58.184 58.184 56.717 1.467 RESID 111 (F): CB 38.380 38.380 41.427 -3.047 RESID 112 (V): N 122.957 122.957 120.111 2.846 RESID 112 (V): HA 4.440 4.440 4.632 -0.192 RESID 112 (V): CA 58.256 58.256 60.964 -2.708 RESID 112 (V): CB 31.093 31.093 35.648 -4.555 RESID 113 (Q): N 130.864 130.864 128.281 2.583 RESID 113 (Q): HA 5.319 5.319 5.091 0.228 RESID 113 (Q): CA 51.119 51.119 53.548 -2.429 RESID 113 (Q): CB 28.164 28.164 32.546 -4.382 RESID 114 (D): N 126.272 126.272 125.606 0.666 RESID 114 (D): HA 4.327 4.327 4.584 -0.257 RESID 114 (D): CA 51.773 51.773 54.552 -2.779 RESID 114 (D): CB 39.855 39.855 43.011 -3.156 RESID 115 (A): N 120.134 120.134 120.797 -0.663 RESID 115 (A): HA 3.699 3.699 4.499 -0.800 RESID 115 (A): CA 48.901 48.901 52.157 -3.256 RESID 115 (A): CB 17.751 17.751 20.016 -2.265 RESID 116 (A): N 121.377 121.377 123.566 -2.189 RESID 116 (A): HA 3.953 3.953 4.394 -0.441 RESID 116 (A): CA 49.988 49.988 51.147 -1.159 RESID 116 (A): CB 16.200 16.200 18.985 -2.785 RESID 117 (K): N 121.536 121.536 126.847 -5.311 RESID 117 (K): HA 4.139 4.139 4.218 -0.079 RESID 117 (K): CA 53.646 53.646 56.351 -2.705 RESID 117 (K): CB 30.579 30.579 31.404 -0.825 N HA C CA CB H RESID 6 (D): 1.384 -0.187 ----- -2.015 -1.287 ----- RESID 7 (P): ----- 0.007 ----- -3.270 -2.415 ----- RESID 8 (D): 1.434 -0.113 ----- -2.436 -1.154 ----- RESID 9 (G): 0.893 ----- ----- -2.006 ----- ----- RESID 10 (L): 3.475 -0.419 ----- -1.395 -2.782 ----- RESID 11 (A): 1.942 -0.196 ----- -2.193 -2.124 ----- RESID 12 (D): -2.898 -0.127 ----- -2.607 -3.805 ----- RESID 13 (P): ----- -0.209 ----- -2.999 -3.163 ----- RESID 14 (M): 2.809 -0.812 ----- -0.243 -2.711 ----- RESID 15 (K): 2.580 -0.226 ----- -3.948 -3.773 ----- RESID 16 (W): 0.868 -0.357 ----- -2.945 -2.775 ----- RESID 17 (S): 1.203 -0.004 ----- -4.159 -2.605 ----- RESID 18 (K): 0.585 0.188 ----- -1.750 -1.990 ----- RESID 19 (V): -2.575 -0.087 ----- -2.799 -2.231 ----- RESID 20 (P): ----- -0.090 ----- -2.659 -2.943 ----- RESID 21 (S): 4.026 -0.334 ----- -1.122 -3.214 ----- RESID 22 (G): -1.756 ----- ----- -3.269 ----- ----- RESID 23 (L): 0.460 -0.257 ----- -1.663 -1.668 ----- RESID 24 (K): 0.878 0.035 ----- -2.476 -2.099 ----- RESID 25 (N): 0.193 -0.122 ----- -2.181 -2.982 ----- RESID 26 (G): -1.463 ----- ----- -1.649 ----- ----- RESID 27 (E): -0.140 0.013 ----- -3.687 -1.582 ----- RESID 28 (L): 3.307 -0.122 ----- -3.708 -0.438 ----- RESID 29 (K): 3.182 0.354 ----- -3.247 -3.442 ----- RESID 30 (V): 5.747 -0.325 ----- -2.623 -3.803 ----- RESID 31 (E): 0.782 -0.276 ----- -0.902 -3.539 ----- RESID 32 (A): 5.520 -0.274 ----- -1.010 -3.171 ----- RESID 33 (E): -2.908 -0.424 ----- -0.619 -3.217 ----- RESID 34 (G): -3.539 ----- ----- -4.493 ----- ----- RESID 35 (G): -1.247 ----- ----- -1.565 ----- ----- RESID 36 (S): 0.311 0.229 ----- -2.921 -2.128 ----- RESID 37 (S): -1.614 -0.050 ----- -2.218 -2.098 ----- RESID 38 (L): 2.413 0.116 ----- -2.660 -2.899 ----- RESID 39 (F): 0.988 0.025 ----- -3.894 -1.605 ----- RESID 40 (A): -2.723 0.590 ----- -2.168 0.428 ----- RESID 41 (C): 2.021 -0.033 ----- -3.773 -2.286 ----- RESID 42 (K): 2.326 -0.196 ----- -2.368 -1.222 ----- RESID 43 (N): -1.435 -0.167 ----- -2.897 -4.740 ----- RESID 44 (Y): 0.396 -0.092 ----- -2.074 -4.702 ----- RESID 45 (K): -0.078 -0.711 ----- -1.882 -3.641 ----- RESID 46 (S): -6.673 -0.419 ----- -3.712 -1.775 ----- RESID 47 (F): -2.442 -0.574 ----- -3.198 -4.732 ----- RESID 48 (W): 1.230 -0.045 ----- -2.318 -1.685 ----- RESID 49 (I): -0.159 -0.418 ----- -0.367 -0.912 ----- RESID 50 (S): 2.481 -0.092 ----- -1.869 -1.044 ----- RESID 51 (S): -4.568 -0.178 ----- -2.508 -3.770 ----- RESID 52 (V): -2.142 0.249 ----- -2.035 -2.534 ----- RESID 53 (K): -1.242 0.268 ----- -4.316 -0.406 ----- RESID 54 (E): -0.883 -0.230 ----- -3.772 -1.578 ----- RESID 55 (E): 8.916 -0.641 ----- -2.189 -5.828 ----- RESID 56 (G): -2.993 ----- ----- -2.898 ----- ----- RESID 57 (K): 2.883 -0.183 ----- -2.327 -3.003 ----- RESID 58 (F): 1.840 -0.455 ----- 0.007 -3.072 ----- RESID 59 (K): 0.569 -0.412 ----- -4.132 -4.411 ----- RESID 60 (E): 4.364 -0.336 ----- -1.435 -4.091 ----- RESID 61 (N): 1.962 -0.010 ----- -2.377 -4.349 ----- RESID 62 (T): -0.506 -0.085 ----- -2.720 -1.861 ----- RESID 63 (S): 2.201 0.200 ----- -3.437 -2.935 ----- RESID 64 (Y): 2.237 -0.047 ----- -1.243 -2.113 ----- RESID 65 (K): 0.597 0.078 ----- -3.899 -2.773 ----- RESID 66 (E): -2.188 0.056 ----- -2.491 -3.479 ----- RESID 67 (F): 1.551 -0.234 ----- -0.215 -2.761 ----- RESID 68 (D): 3.103 -0.210 ----- -2.215 -1.526 ----- RESID 69 (G): 6.130 ----- ----- -2.984 ----- ----- RESID 70 (G): 3.537 ----- ----- -1.393 ----- ----- RESID 71 (W): -3.255 0.256 ----- -3.374 -4.130 ----- RESID 72 (Y): -5.873 0.081 ----- -4.882 -2.082 ----- RESID 73 (L): -4.759 0.126 ----- -2.230 -2.374 ----- RESID 74 (V): -1.084 0.713 ----- -3.982 -1.179 ----- RESID 75 (K): -1.312 0.219 ----- -2.325 -0.854 ----- RESID 76 (I): -2.067 0.930 ----- -4.531 -0.061 ----- RESID 77 (E): 0.365 -0.117 ----- -2.890 -1.683 ----- RESID 78 (D): 2.725 -0.132 ----- -2.276 -3.767 ----- RESID 79 (N): 1.418 -0.108 ----- -3.596 -3.100 ----- RESID 80 (E): -0.678 0.458 ----- -1.987 0.087 ----- RESID 81 (L): -1.113 0.268 ----- -4.677 -0.625 ----- RESID 82 (K): 1.959 -0.448 ----- -1.571 -4.107 ----- RESID 83 (V): 8.999 -0.312 ----- -0.741 -3.189 ----- RESID 84 (I): 6.862 -0.219 ----- -1.364 -3.765 ----- RESID 85 (I): 3.138 -0.272 ----- -1.487 -1.673 ----- RESID 86 (N): 2.852 -0.108 ----- -3.314 -3.262 ----- RESID 87 (R): -1.203 -0.304 ----- -2.579 -2.281 ----- RESID 88 (N): 0.905 0.052 ----- -3.624 -4.209 ----- RESID 89 (E): 1.227 0.042 ----- -3.804 -2.579 ----- RESID 90 (T): 2.841 0.128 ----- -1.943 -4.135 ----- RESID 91 (N): -3.538 0.118 ----- -4.000 -2.728 ----- RESID 92 (A): -0.891 0.051 ----- -2.438 -0.998 ----- RESID 93 (S): -3.165 0.033 ----- -3.857 -2.522 ----- RESID 94 (R): -2.754 0.064 ----- -1.986 -3.689 ----- RESID 95 (S): 0.166 1.137 ----- -3.265 0.086 ----- RESID 96 (F): 0.194 0.147 ----- -1.511 -2.562 ----- RESID 97 (T): -0.747 0.131 ----- -3.018 -2.493 ----- RESID 98 (V): 5.092 0.092 ----- -1.997 -0.995 ----- RESID 99 (C): 2.553 0.243 ----- -3.775 -4.297 ----- RESID 100 (V): -1.589 0.249 ----- -3.980 -0.860 ----- RESID 101 (E): -7.800 0.105 ----- -3.219 0.447 ----- RESID 102 (A): 0.365 -1.051 ----- -3.086 -2.642 ----- RESID 103 (G): 3.178 ----- ----- -1.177 ----- ----- RESID 104 (N): 2.920 -0.149 ----- -2.633 -2.862 ----- RESID 105 (A): 2.446 -0.156 ----- -2.565 -2.076 ----- RESID 106 (F): 1.353 0.122 ----- -1.690 -1.673 ----- RESID 107 (D): 2.709 -0.116 ----- -2.158 -1.795 ----- RESID 108 (E): -1.540 0.320 ----- -2.810 -1.800 ----- RESID 109 (F): -0.610 0.126 ----- -3.324 -1.245 ----- RESID 110 (K): -0.206 0.083 ----- -3.227 -0.263 ----- RESID 111 (F): -0.548 -0.428 ----- 1.467 -3.047 ----- RESID 112 (V): 2.846 -0.192 ----- -2.708 -4.555 ----- RESID 113 (Q): 2.583 0.228 ----- -2.429 -4.382 ----- RESID 114 (D): 0.666 -0.257 ----- -2.779 -3.156 ----- RESID 115 (A): -0.663 -0.800 ----- -3.256 -2.265 ----- RESID 116 (A): -2.189 -0.441 ----- -1.159 -2.785 ----- RESID 117 (K): -5.311 -0.079 ----- -2.705 -0.825 ----- DATA CS_STAT_INFO N RMS: 2.970 ppm Count: 110 Average Difference: -0.466 +/- 2.947 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 112 Average Difference: 0.092 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.765 ppm Count: 113 Average Difference: 2.539 +/- 1.100 ppm DATA CS_STAT_INFO CB RMS: 2.799 ppm Count: 104 Average Difference: 2.490 +/- 1.284 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.267 116.267 113.927 2.340 RESID 5 (S): HA 4.349 4.349 4.600 -0.251 RESID 5 (S): CA 55.478 55.478 57.804 -2.326 RESID 5 (S): CB 61.191 61.191 65.438 -4.247 RESID 6 (D): N 123.039 123.039 121.699 1.340 RESID 6 (D): HA 4.827 4.827 4.747 0.080 RESID 6 (D): CA 49.671 49.671 52.339 -2.668 RESID 6 (D): CB 38.656 38.656 42.481 -3.825 RESID 7 (P): HA 4.317 4.317 4.358 -0.041 RESID 7 (P): CA 61.147 61.147 64.225 -3.078 RESID 7 (P): CB 29.478 29.478 32.428 -2.950 RESID 8 (D): N 119.159 119.159 115.622 3.537 RESID 8 (D): HA 4.565 4.565 4.659 -0.094 RESID 8 (D): CA 51.860 51.860 54.491 -2.631 RESID 8 (D): CB 38.725 38.725 41.942 -3.217 RESID 9 (G): N 108.837 108.837 110.951 -2.114 RESID 9 (G): CA 43.136 43.136 45.153 -2.017 RESID 10 (L): N 121.571 121.571 119.689 1.882 RESID 10 (L): HA 4.267 4.267 4.330 -0.063 RESID 10 (L): CA 52.391 52.391 54.981 -2.590 RESID 10 (L): CB 39.863 39.863 42.527 -2.664 RESID 11 (A): N 125.169 125.169 122.134 3.035 RESID 11 (A): HA 4.336 4.336 4.556 -0.220 RESID 11 (A): CA 48.984 48.984 51.310 -2.326 RESID 11 (A): CB 17.182 17.182 19.994 -2.812 RESID 12 (D): N 122.672 122.672 125.787 -3.115 RESID 12 (D): HA 4.736 4.736 4.829 -0.092 RESID 12 (D): CA 49.702 49.702 52.607 -2.905 RESID 12 (D): CB 37.831 37.831 41.466 -3.635 RESID 13 (P): HA 4.304 4.304 4.454 -0.150 RESID 13 (P): CA 59.600 59.600 62.594 -2.994 RESID 13 (P): CB 29.516 29.516 32.785 -3.269 RESID 14 (M): N 120.151 120.151 118.860 1.291 RESID 14 (M): HA 3.780 3.780 4.519 -0.739 RESID 14 (M): CA 55.822 55.822 56.021 -0.199 RESID 14 (M): CB 30.909 30.909 32.471 -1.562 RESID 15 (K): N 123.897 123.897 122.688 1.209 RESID 15 (K): HA 4.457 4.457 4.567 -0.110 RESID 15 (K): CA 51.407 51.407 55.413 -4.006 RESID 15 (K): CB 32.453 32.453 34.673 -2.220 RESID 16 (W): N 125.776 125.776 121.682 4.094 RESID 16 (W): HA 5.075 5.075 5.305 -0.230 RESID 16 (W): CA 53.652 53.652 56.602 -2.950 RESID 16 (W): CB 28.000 28.000 31.141 -3.141 RESID 17 (S): N 120.772 120.772 119.395 1.377 RESID 17 (S): HA 4.403 4.403 4.550 -0.147 RESID 17 (S): CA 56.167 56.167 58.834 -2.667 RESID 17 (S): CB 60.833 60.833 63.300 -2.467 RESID 18 (K): N 121.096 121.096 121.422 -0.326 RESID 18 (K): HA 4.718 4.718 4.505 0.213 RESID 18 (K): CA 53.735 53.735 56.517 -2.782 RESID 18 (K): CB 32.917 32.917 35.436 -2.519 RESID 19 (V): N 116.358 116.358 120.689 -4.331 RESID 19 (V): HA 4.423 4.423 4.666 -0.243 RESID 19 (V): CA 55.230 55.230 58.410 -3.180 RESID 19 (V): CB 31.026 31.026 33.237 -2.211 RESID 20 (P): HA 4.303 4.303 4.557 -0.254 RESID 20 (P): CA 59.770 59.770 61.938 -2.168 RESID 20 (P): CB 29.553 29.553 32.748 -3.195 RESID 21 (S): N 118.882 118.882 116.796 2.086 RESID 21 (S): HA 4.084 4.084 4.230 -0.146 RESID 21 (S): CA 57.657 57.657 59.531 -1.874 RESID 21 (S): CB 60.173 60.173 63.029 -2.856 RESID 22 (G): N 109.523 109.523 108.524 0.999 RESID 22 (G): CA 42.404 42.404 44.917 -2.513 RESID 23 (L): N 123.003 123.003 122.922 0.081 RESID 23 (L): HA 4.034 4.034 4.401 -0.367 RESID 23 (L): CA 53.603 53.603 55.463 -1.860 RESID 23 (L): CB 40.071 40.071 42.206 -2.135 RESID 24 (K): N 129.004 129.004 126.486 2.518 RESID 24 (K): HA 4.510 4.510 4.414 0.096 RESID 24 (K): CA 53.237 53.237 55.593 -2.356 RESID 24 (K): CB 32.161 32.161 34.392 -2.231 RESID 25 (N): N 126.336 126.336 122.414 3.922 RESID 25 (N): HA 4.324 4.324 4.470 -0.146 RESID 25 (N): CA 51.620 51.620 53.972 -2.352 RESID 25 (N): CB 34.985 34.985 37.534 -2.549 RESID 26 (G): N 103.076 103.076 103.324 -0.248 RESID 26 (G): CA 43.549 43.549 45.153 -1.604 RESID 27 (E): N 120.878 120.878 121.661 -0.783 RESID 27 (E): HA 5.202 5.202 5.049 0.153 RESID 27 (E): CA 51.233 51.233 55.283 -4.050 RESID 27 (E): CB 30.761 30.761 32.133 -1.372 RESID 28 (L): N 128.583 128.583 124.810 3.773 RESID 28 (L): HA 4.555 4.555 4.867 -0.312 RESID 28 (L): CA 50.324 50.324 53.951 -3.627 RESID 28 (L): CB 43.517 43.517 44.050 -0.533 RESID 29 (K): N 127.554 127.554 124.086 3.468 RESID 29 (K): HA 4.901 4.901 5.170 -0.269 RESID 29 (K): CA 52.839 52.839 55.673 -2.834 RESID 29 (K): CB 29.523 29.523 33.920 -4.397 RESID 30 (V): N 127.915 127.915 118.781 9.134 RESID 30 (V): HA 4.184 4.184 4.419 -0.235 RESID 30 (V): CA 58.308 58.308 60.276 -1.968 RESID 30 (V): CB 32.270 32.270 36.521 -4.251 RESID 31 (E): N 125.151 125.151 123.390 1.761 RESID 31 (E): HA 4.361 4.361 4.410 -0.049 RESID 31 (E): CA 54.100 54.100 55.803 -1.703 RESID 31 (E): CB 27.703 27.703 30.514 -2.811 RESID 32 (A): N 126.271 126.271 122.096 4.175 RESID 32 (A): HA 4.016 4.016 4.207 -0.191 RESID 32 (A): CA 53.127 53.127 53.993 -0.866 RESID 32 (A): CB 15.266 15.266 18.594 -3.328 RESID 33 (E): N 113.076 113.076 116.065 -2.989 RESID 33 (E): HA 3.965 3.965 4.243 -0.278 RESID 33 (E): CA 55.985 55.985 56.982 -0.997 RESID 33 (E): CB 26.929 26.929 30.218 -3.289 RESID 34 (G): N 104.905 104.905 108.411 -3.506 RESID 34 (G): CA 40.707 40.707 45.254 -4.547 RESID 35 (G): N 105.946 105.946 106.983 -1.037 RESID 35 (G): CA 42.988 42.988 44.517 -1.528 RESID 36 (S): N 116.044 116.044 115.415 0.629 RESID 36 (S): HA 5.539 5.539 5.404 0.135 RESID 36 (S): CA 54.323 54.323 57.226 -2.903 RESID 36 (S): CB 62.808 62.808 64.542 -1.734 RESID 37 (S): N 119.501 119.501 120.082 -0.581 RESID 37 (S): HA 4.712 4.712 4.742 -0.030 RESID 37 (S): CA 55.548 55.548 57.826 -2.278 RESID 37 (S): CB 63.943 63.943 64.579 -0.636 RESID 38 (L): N 125.962 125.962 121.611 4.351 RESID 38 (L): HA 5.253 5.253 4.707 0.546 RESID 38 (L): CA 51.782 51.782 54.981 -3.199 RESID 38 (L): CB 42.834 42.834 45.757 -2.923 RESID 39 (F): N 124.707 124.707 124.017 0.690 RESID 39 (F): HA 5.139 5.139 5.278 -0.139 RESID 39 (F): CA 52.131 52.131 56.013 -3.882 RESID 39 (F): CB 38.952 38.952 41.150 -2.198 RESID 40 (A): N 124.994 124.994 126.980 -1.986 RESID 40 (A): HA 5.635 5.635 5.593 0.042 RESID 40 (A): CA 48.301 48.301 49.806 -1.505 RESID 40 (A): CB 19.446 19.446 21.587 -2.140 RESID 41 (C): N 125.757 125.757 123.018 2.739 RESID 41 (C): HA 4.146 4.146 4.843 -0.697 RESID 41 (C): CA 56.465 56.465 56.902 -0.437 RESID 41 (C): CB 25.973 25.973 27.067 -1.094 RESID 42 (K): N 129.019 129.019 123.577 5.442 RESID 42 (K): HA 4.260 4.260 4.209 0.051 RESID 42 (K): CA 54.851 54.851 57.830 -2.979 RESID 42 (K): CB 32.107 32.107 32.785 -0.678 RESID 43 (N): N 113.240 113.240 116.001 -2.761 RESID 43 (N): HA 4.525 4.525 4.686 -0.161 RESID 43 (N): CA 50.235 50.235 53.641 -3.406 RESID 43 (N): CB 34.861 34.861 40.577 -5.716 RESID 44 (Y): N 119.335 119.335 118.107 1.228 RESID 44 (Y): HA 4.557 4.557 4.593 -0.036 RESID 44 (Y): CA 55.718 55.718 58.199 -2.481 RESID 44 (Y): CB 37.372 37.372 41.841 -4.469 RESID 45 (K): N 120.676 120.676 120.212 0.464 RESID 45 (K): HA 4.036 4.036 4.712 -0.676 RESID 45 (K): CA 54.538 54.538 55.690 -1.151 RESID 45 (K): CB 30.233 30.233 33.707 -3.474 RESID 46 (S): N 108.797 108.797 114.401 -5.604 RESID 46 (S): HA 4.388 4.388 4.693 -0.305 RESID 46 (S): CA 53.664 53.664 57.986 -4.322 RESID 46 (S): CB 61.810 61.810 64.284 -2.474 RESID 47 (F): N 117.325 117.325 119.311 -1.986 RESID 47 (F): HA 4.642 4.642 4.982 -0.340 RESID 47 (F): CA 53.617 53.617 56.962 -3.345 RESID 47 (F): CB 37.101 37.101 42.157 -5.056 RESID 48 (W): N 117.090 117.090 116.043 1.047 RESID 48 (W): HA 5.235 5.235 5.328 -0.093 RESID 48 (W): CA 53.492 53.492 55.073 -1.581 RESID 48 (W): CB 29.895 29.895 31.739 -1.844 RESID 49 (I): N 119.682 119.682 121.184 -1.502 RESID 49 (I): HA 4.031 4.031 4.399 -0.368 RESID 49 (I): CA 60.473 60.473 61.820 -1.347 RESID 49 (I): CB 36.436 36.436 36.710 -0.274 RESID 50 (S): N 124.071 124.071 122.167 1.904 RESID 50 (S): HA 4.708 4.708 4.838 -0.130 RESID 50 (S): CA 56.110 56.110 57.831 -1.721 RESID 50 (S): CB 63.816 63.816 64.802 -0.986 RESID 51 (S): N 111.253 111.253 114.827 -3.574 RESID 51 (S): HA 4.557 4.557 4.518 0.039 RESID 51 (S): CA 55.564 55.564 57.781 -2.217 RESID 51 (S): CB 62.821 62.821 66.294 -3.473 RESID 52 (V): N 121.147 121.147 121.010 0.137 RESID 52 (V): HA 4.731 4.731 4.628 0.103 RESID 52 (V): CA 59.126 59.126 60.820 -1.694 RESID 52 (V): CB 32.500 32.500 34.351 -1.851 RESID 53 (K): N 126.128 126.128 126.569 -0.441 RESID 53 (K): HA 5.007 5.007 5.039 -0.032 RESID 53 (K): CA 51.723 51.723 54.231 -2.508 RESID 53 (K): CB 33.772 33.772 35.355 -1.583 RESID 54 (E): N 124.160 124.160 122.966 1.194 RESID 54 (E): HA 4.758 4.758 3.980 0.778 RESID 54 (E): CA 53.259 53.259 55.638 -2.379 RESID 54 (E): CB 31.059 31.059 31.541 -0.482 RESID 55 (E): N 127.218 127.218 118.777 8.441 RESID 55 (E): HA 3.908 3.908 4.467 -0.559 RESID 55 (E): CA 54.546 54.546 56.559 -2.013 RESID 55 (E): CB 25.294 25.294 30.475 -5.181 RESID 56 (G): N 104.894 104.894 107.615 -2.721 RESID 56 (G): CA 42.881 42.881 46.348 -3.467 RESID 57 (K): N 120.444 120.444 117.562 2.882 RESID 57 (K): HA 4.564 4.564 4.621 -0.057 RESID 57 (K): CA 51.959 51.959 54.005 -2.046 RESID 57 (K): CB 32.188 32.188 34.637 -2.449 RESID 58 (F): N 121.824 121.824 120.491 1.333 RESID 58 (F): HA 4.771 4.771 5.330 -0.559 RESID 58 (F): CA 56.165 56.165 56.144 0.021 RESID 58 (F): CB 36.902 36.902 40.631 -3.729 RESID 59 (K): N 123.205 123.205 119.870 3.335 RESID 59 (K): HA 4.451 4.451 4.754 -0.303 RESID 59 (K): CA 50.985 50.985 54.938 -3.953 RESID 59 (K): CB 29.791 29.791 34.584 -4.793 RESID 60 (E): N 122.647 122.647 119.019 3.628 RESID 60 (E): HA 4.260 4.260 4.251 0.009 RESID 60 (E): CA 53.906 53.906 55.151 -1.245 RESID 60 (E): CB 27.663 27.663 30.332 -2.669 RESID 61 (N): N 119.907 119.907 117.528 2.379 RESID 61 (N): HA 4.845 4.845 4.482 0.363 RESID 61 (N): CA 50.752 50.752 51.943 -1.191 RESID 61 (N): CB 36.023 36.023 39.673 -3.650 RESID 62 (T): N 113.271 113.271 112.728 0.543 RESID 62 (T): HA 4.308 4.308 4.483 -0.175 RESID 62 (T): CA 59.310 59.310 61.953 -2.643 RESID 62 (T): CB 66.813 66.813 68.931 -2.118 RESID 63 (S): N 116.521 116.521 116.168 0.353 RESID 63 (S): HA 4.650 4.650 4.461 0.189 RESID 63 (S): CA 54.094 54.094 57.739 -3.645 RESID 63 (S): CB 61.617 61.617 65.374 -3.757 RESID 64 (Y): N 120.183 120.183 118.996 1.187 RESID 64 (Y): HA 4.838 4.838 5.007 -0.169 RESID 64 (Y): CA 56.403 56.403 57.877 -1.474 RESID 64 (Y): CB 36.569 36.569 38.907 -2.338 RESID 65 (K): N 115.195 115.195 115.125 0.070 RESID 65 (K): HA 4.721 4.721 4.598 0.123 RESID 65 (K): CA 52.706 52.706 56.256 -3.550 RESID 65 (K): CB 31.820 31.820 33.861 -2.041 RESID 66 (E): N 117.231 117.231 118.953 -1.722 RESID 66 (E): HA 5.213 5.213 5.111 0.102 RESID 66 (E): CA 52.613 52.613 55.059 -2.446 RESID 66 (E): CB 30.793 30.793 33.867 -3.074 RESID 67 (F): N 121.532 121.532 119.130 2.402 RESID 67 (F): HA 4.430 4.430 4.834 -0.404 RESID 67 (F): CA 56.269 56.269 57.032 -0.763 RESID 67 (F): CB 40.275 40.275 43.202 -2.927 RESID 68 (D): N 128.157 128.157 126.173 1.984 RESID 68 (D): HA 4.428 4.428 4.610 -0.182 RESID 68 (D): CA 49.556 49.556 52.541 -2.985 RESID 68 (D): CB 38.424 38.424 39.819 -1.395 RESID 69 (G): N 114.151 114.151 109.419 4.732 RESID 69 (G): CA 40.899 40.899 44.155 -3.256 RESID 70 (G): N 113.714 113.714 110.522 3.192 RESID 70 (G): CA 43.994 43.994 45.881 -1.887 RESID 71 (W): N 117.823 117.823 120.313 -2.490 RESID 71 (W): HA 4.808 4.808 4.678 0.130 RESID 71 (W): CA 52.777 52.777 55.316 -2.539 RESID 71 (W): CB 25.645 25.645 30.069 -4.424 RESID 72 (Y): N 114.204 114.204 121.035 -6.831 RESID 72 (Y): HA 5.125 5.125 4.887 0.238 RESID 72 (Y): CA 51.435 51.435 56.655 -5.220 RESID 72 (Y): CB 38.620 38.620 39.026 -0.406 RESID 73 (L): N 121.469 121.469 129.585 -8.116 RESID 73 (L): HA 4.767 4.767 4.766 0.001 RESID 73 (L): CA 51.332 51.332 53.170 -1.838 RESID 73 (L): CB 43.403 43.403 43.892 -0.489 RESID 74 (V): N 124.558 124.558 128.448 -3.890 RESID 74 (V): HA 4.783 4.783 4.381 0.402 RESID 74 (V): CA 57.812 57.812 61.668 -3.856 RESID 74 (V): CB 31.820 31.820 32.880 -1.060 RESID 75 (K): N 125.824 125.824 127.045 -1.221 RESID 75 (K): HA 5.110 5.110 5.065 0.045 RESID 75 (K): CA 52.804 52.804 55.245 -2.442 RESID 75 (K): CB 34.575 34.575 36.679 -2.104 RESID 76 (I): N 124.647 124.647 126.883 -2.236 RESID 76 (I): HA 5.078 5.078 4.193 0.885 RESID 76 (I): CA 57.367 57.367 61.507 -4.140 RESID 76 (I): CB 37.593 37.593 38.413 -0.821 RESID 77 (E): N 128.081 128.081 126.725 1.356 RESID 77 (E): HA 4.444 4.444 4.486 -0.042 RESID 77 (E): CA 52.471 52.471 55.250 -2.779 RESID 77 (E): CB 29.914 29.914 31.256 -1.342 RESID 78 (D): N 126.158 126.158 119.166 6.992 RESID 78 (D): HA 4.100 4.100 4.345 -0.245 RESID 78 (D): CA 54.063 54.063 57.011 -2.949 RESID 78 (D): CB 36.738 36.738 41.257 -4.519 RESID 79 (N): N 118.653 118.653 113.364 5.289 RESID 79 (N): HA 4.646 4.646 4.837 -0.191 RESID 79 (N): CA 51.209 51.209 52.817 -1.608 RESID 79 (N): CB 35.350 35.350 39.347 -3.997 RESID 80 (E): N 120.378 120.378 120.452 -0.074 RESID 80 (E): HA 5.509 5.509 5.266 0.243 RESID 80 (E): CA 52.860 52.860 55.386 -2.526 RESID 80 (E): CB 29.673 29.673 32.922 -3.249 RESID 81 (L): N 125.771 125.771 126.054 -0.283 RESID 81 (L): HA 4.966 4.966 5.640 -0.674 RESID 81 (L): CA 51.014 51.014 53.428 -2.414 RESID 81 (L): CB 42.550 42.550 45.864 -3.314 RESID 82 (K): N 128.076 128.076 123.258 4.818 RESID 82 (K): HA 5.245 5.245 5.010 0.235 RESID 82 (K): CA 52.332 52.332 55.114 -2.782 RESID 82 (K): CB 32.179 32.179 36.488 -4.309 RESID 83 (V): N 124.216 124.216 120.680 3.536 RESID 83 (V): HA 4.908 4.908 5.049 -0.141 RESID 83 (V): CA 58.380 58.380 58.974 -0.594 RESID 83 (V): CB 32.168 32.168 34.782 -2.615 RESID 84 (I): N 129.084 129.084 127.076 2.008 RESID 84 (I): HA 4.530 4.530 4.637 -0.107 RESID 84 (I): CA 58.406 58.406 59.690 -1.284 RESID 84 (I): CB 38.166 38.166 40.776 -2.610 RESID 85 (I): N 127.360 127.360 125.253 2.107 RESID 85 (I): HA 4.585 4.585 4.817 -0.232 RESID 85 (I): CA 58.460 58.460 59.771 -1.311 RESID 85 (I): CB 38.498 38.498 40.414 -1.916 RESID 86 (N): N 128.337 128.337 125.461 2.876 RESID 86 (N): HA 4.766 4.766 4.925 -0.159 RESID 86 (N): CA 50.182 50.182 52.746 -2.564 RESID 86 (N): CB 36.891 36.891 40.373 -3.482 RESID 87 (R): N 119.368 119.368 120.492 -1.124 RESID 87 (R): HA 3.991 3.991 4.263 -0.272 RESID 87 (R): CA 54.198 54.198 56.628 -2.430 RESID 87 (R): CB 28.403 28.403 30.651 -2.248 RESID 88 (N): N 125.082 125.082 123.984 1.098 RESID 88 (N): HA 4.725 4.725 4.561 0.164 RESID 88 (N): CA 49.103 49.103 53.073 -3.970 RESID 88 (N): CB 34.757 34.757 39.386 -4.628 RESID 89 (E): N 125.309 125.309 122.635 2.674 RESID 89 (E): HA 4.358 4.358 4.366 -0.008 RESID 89 (E): CA 53.013 53.013 56.528 -3.515 RESID 89 (E): CB 27.084 27.084 29.706 -2.622 RESID 90 (T): N 112.516 112.516 112.051 0.465 RESID 90 (T): HA 4.534 4.534 4.524 0.010 RESID 90 (T): CA 58.161 58.161 60.054 -1.893 RESID 90 (T): CB 68.409 68.409 72.284 -3.875 RESID 91 (N): N 116.717 116.717 120.855 -4.138 RESID 91 (N): HA 4.707 4.707 4.673 0.034 RESID 91 (N): CA 49.796 49.796 54.025 -4.229 RESID 91 (N): CB 35.474 35.474 38.370 -2.896 RESID 92 (A): N 122.025 122.025 122.094 -0.069 RESID 92 (A): HA 4.636 4.636 4.578 0.058 RESID 92 (A): CA 48.049 48.049 50.458 -2.409 RESID 92 (A): CB 19.716 19.716 20.549 -0.833 RESID 93 (S): N 115.895 115.895 118.945 -3.050 RESID 93 (S): HA 4.536 4.536 4.613 -0.077 RESID 93 (S): CA 54.865 54.865 58.471 -3.606 RESID 93 (S): CB 61.292 61.292 64.397 -3.106 RESID 94 (R): N 119.529 119.529 122.303 -2.774 RESID 94 (R): HA 4.914 4.914 4.829 0.085 RESID 94 (R): CA 52.096 52.096 54.598 -2.502 RESID 94 (R): CB 29.512 29.512 33.611 -4.099 RESID 95 (S): N 114.542 114.542 115.641 -1.099 RESID 95 (S): HA 5.926 5.926 4.990 0.936 RESID 95 (S): CA 54.219 54.219 57.386 -3.167 RESID 95 (S): CB 65.271 65.271 66.145 -0.874 RESID 96 (F): N 117.183 117.183 119.261 -2.078 RESID 96 (F): HA 5.338 5.338 4.982 0.356 RESID 96 (F): CA 54.480 54.480 57.058 -2.578 RESID 96 (F): CB 38.868 38.868 44.042 -5.174 RESID 97 (T): N 115.263 115.263 118.116 -2.853 RESID 97 (T): HA 5.250 5.250 5.170 0.080 RESID 97 (T): CA 58.178 58.178 61.654 -3.476 RESID 97 (T): CB 69.068 69.068 71.442 -2.374 RESID 98 (V): N 125.442 125.442 123.528 1.914 RESID 98 (V): HA 4.857 4.857 4.444 0.413 RESID 98 (V): CA 57.409 57.409 60.363 -2.954 RESID 98 (V): CB 32.929 32.929 30.840 2.089 RESID 99 (C): N 127.111 127.111 127.532 -0.421 RESID 99 (C): HA 5.346 5.346 4.708 0.638 RESID 99 (C): CA 53.951 53.951 57.819 -3.868 RESID 99 (C): CB 25.942 25.942 27.760 -1.818 RESID 100 (V): N 120.146 120.146 119.936 0.210 RESID 100 (V): HA 5.383 5.383 5.307 0.076 RESID 100 (V): CA 55.713 55.713 59.123 -3.410 RESID 100 (V): CB 32.643 32.643 34.547 -1.903 RESID 101 (E): N 118.807 118.807 124.455 -5.648 RESID 101 (E): HA 4.752 4.752 4.739 0.013 RESID 101 (E): CA 51.435 51.435 54.359 -2.924 RESID 101 (E): CB 31.721 31.721 33.725 -2.004 RESID 102 (A): N 124.088 124.088 127.458 -3.370 RESID 102 (A): HA 3.857 3.857 4.672 -0.815 RESID 102 (A): CA 47.878 47.878 50.639 -2.761 RESID 102 (A): CB 18.025 18.025 18.867 -0.842 RESID 103 (G): N 111.186 111.186 109.059 2.127 RESID 103 (G): CA 44.643 44.643 45.824 -1.181 RESID 104 (N): N 123.092 123.092 122.141 0.951 RESID 104 (N): HA 4.672 4.672 4.605 0.067 RESID 104 (N): CA 50.696 50.696 54.042 -3.346 RESID 104 (N): CB 36.407 36.407 38.775 -2.368 RESID 105 (A): N 122.653 122.653 119.604 3.049 RESID 105 (A): HA 4.431 4.431 4.440 -0.009 RESID 105 (A): CA 48.668 48.668 51.102 -2.434 RESID 105 (A): CB 18.936 18.936 20.855 -1.919 RESID 106 (F): N 116.011 116.011 114.471 1.540 RESID 106 (F): HA 5.417 5.417 5.027 0.390 RESID 106 (F): CA 53.558 53.558 56.217 -2.659 RESID 106 (F): CB 40.484 40.484 42.017 -1.533 RESID 107 (D): N 121.992 121.992 120.001 1.991 RESID 107 (D): HA 4.594 4.594 4.775 -0.181 RESID 107 (D): CA 50.524 50.524 53.382 -2.858 RESID 107 (D): CB 43.091 43.091 44.962 -1.871 RESID 108 (E): N 119.354 119.354 121.894 -2.540 RESID 108 (E): HA 5.009 5.009 4.859 0.150 RESID 108 (E): CA 51.988 51.988 55.278 -3.290 RESID 108 (E): CB 31.317 31.317 32.329 -1.012 RESID 109 (F): N 122.098 122.098 125.429 -3.331 RESID 109 (F): HA 4.958 4.958 4.897 0.061 RESID 109 (F): CA 52.787 52.787 56.276 -3.489 RESID 109 (F): CB 40.443 40.443 41.206 -0.763 RESID 110 (K): N 124.500 124.500 125.934 -1.434 RESID 110 (K): HA 4.692 4.692 4.943 -0.251 RESID 110 (K): CA 51.891 51.891 54.425 -2.534 RESID 110 (K): CB 33.012 33.012 32.349 0.663 RESID 111 (F): N 125.010 125.010 125.114 -0.104 RESID 111 (F): HA 4.754 4.754 4.998 -0.244 RESID 111 (F): CA 58.184 58.184 58.868 -0.684 RESID 111 (F): CB 38.380 38.380 40.554 -2.174 RESID 112 (V): N 122.957 122.957 121.642 1.315 RESID 112 (V): HA 4.440 4.440 4.618 -0.178 RESID 112 (V): CA 58.256 58.256 60.966 -2.710 RESID 112 (V): CB 31.093 31.093 34.322 -3.229 RESID 113 (Q): N 130.864 130.864 128.812 2.052 RESID 113 (Q): HA 5.319 5.319 4.495 0.824 RESID 113 (Q): CA 51.119 51.119 55.511 -4.392 RESID 113 (Q): CB 28.164 28.164 30.476 -2.312 RESID 114 (D): N 126.272 126.272 127.310 -1.038 RESID 114 (D): HA 4.327 4.327 4.546 -0.219 RESID 114 (D): CA 51.773 51.773 55.156 -3.383 RESID 114 (D): CB 39.855 39.855 41.806 -1.951 RESID 115 (A): N 120.134 120.134 122.084 -1.950 RESID 115 (A): HA 3.699 3.699 4.318 -0.619 RESID 115 (A): CA 48.901 48.901 52.332 -3.431 RESID 115 (A): CB 17.751 17.751 19.889 -2.138 RESID 116 (A): N 121.377 121.377 124.260 -2.883 RESID 116 (A): HA 3.953 3.953 4.469 -0.516 RESID 116 (A): CA 49.988 49.988 50.901 -0.913 RESID 116 (A): CB 16.200 16.200 19.754 -3.554 RESID 117 (K): N 121.536 121.536 125.525 -3.989 RESID 117 (K): HA 4.139 4.139 4.209 -0.070 RESID 117 (K): CA 53.646 53.646 55.610 -1.964 RESID 117 (K): CB 30.579 30.579 31.598 -1.018 N HA C CA CB H RESID 6 (D): 1.340 0.080 ----- -2.668 -3.825 ----- RESID 7 (P): ----- -0.041 ----- -3.078 -2.950 ----- RESID 8 (D): 3.537 -0.094 ----- -2.631 -3.217 ----- RESID 9 (G): -2.114 ----- ----- -2.017 ----- ----- RESID 10 (L): 1.882 -0.063 ----- -2.590 -2.664 ----- RESID 11 (A): 3.035 -0.220 ----- -2.326 -2.812 ----- RESID 12 (D): -3.115 -0.092 ----- -2.905 -3.635 ----- RESID 13 (P): ----- -0.150 ----- -2.994 -3.269 ----- RESID 14 (M): 1.291 -0.739 ----- -0.199 -1.562 ----- RESID 15 (K): 1.209 -0.110 ----- -4.006 -2.220 ----- RESID 16 (W): 4.094 -0.230 ----- -2.950 -3.141 ----- RESID 17 (S): 1.377 -0.147 ----- -2.667 -2.467 ----- RESID 18 (K): -0.326 0.213 ----- -2.782 -2.519 ----- RESID 19 (V): -4.331 -0.243 ----- -3.180 -2.211 ----- RESID 20 (P): ----- -0.254 ----- -2.168 -3.195 ----- RESID 21 (S): 2.086 -0.146 ----- -1.874 -2.856 ----- RESID 22 (G): 0.999 ----- ----- -2.513 ----- ----- RESID 23 (L): 0.081 -0.367 ----- -1.860 -2.135 ----- RESID 24 (K): 2.518 0.096 ----- -2.356 -2.231 ----- RESID 25 (N): 3.922 -0.146 ----- -2.352 -2.549 ----- RESID 26 (G): -0.248 ----- ----- -1.604 ----- ----- RESID 27 (E): -0.783 0.153 ----- -4.050 -1.372 ----- RESID 28 (L): 3.773 -0.312 ----- -3.627 -0.533 ----- RESID 29 (K): 3.468 -0.269 ----- -2.834 -4.397 ----- RESID 30 (V): 9.134 -0.235 ----- -1.968 -4.251 ----- RESID 31 (E): 1.761 -0.049 ----- -1.703 -2.811 ----- RESID 32 (A): 4.175 -0.191 ----- -0.866 -3.328 ----- RESID 33 (E): -2.989 -0.278 ----- -0.997 -3.289 ----- RESID 34 (G): -3.506 ----- ----- -4.547 ----- ----- RESID 35 (G): -1.037 ----- ----- -1.528 ----- ----- RESID 36 (S): 0.629 0.135 ----- -2.903 -1.734 ----- RESID 37 (S): -0.581 -0.030 ----- -2.278 -0.636 ----- RESID 38 (L): 4.351 0.546 ----- -3.199 -2.923 ----- RESID 39 (F): 0.690 -0.139 ----- -3.882 -2.198 ----- RESID 40 (A): -1.986 0.042 ----- -1.505 -2.140 ----- RESID 41 (C): 2.739 -0.697 ----- -0.437 -1.094 ----- RESID 42 (K): 5.442 0.051 ----- -2.979 -0.678 ----- RESID 43 (N): -2.761 -0.161 ----- -3.406 -5.716 ----- RESID 44 (Y): 1.228 -0.036 ----- -2.481 -4.469 ----- RESID 45 (K): 0.464 -0.676 ----- -1.151 -3.474 ----- RESID 46 (S): -5.604 -0.305 ----- -4.322 -2.474 ----- RESID 47 (F): -1.986 -0.340 ----- -3.345 -5.056 ----- RESID 48 (W): 1.047 -0.093 ----- -1.581 -1.844 ----- RESID 49 (I): -1.502 -0.368 ----- -1.347 -0.274 ----- RESID 50 (S): 1.904 -0.130 ----- -1.721 -0.986 ----- RESID 51 (S): -3.574 0.039 ----- -2.217 -3.473 ----- RESID 52 (V): 0.137 0.103 ----- -1.694 -1.851 ----- RESID 53 (K): -0.441 -0.032 ----- -2.508 -1.583 ----- RESID 54 (E): 1.194 0.778 ----- -2.379 -0.482 ----- RESID 55 (E): 8.441 -0.559 ----- -2.013 -5.181 ----- RESID 56 (G): -2.721 ----- ----- -3.467 ----- ----- RESID 57 (K): 2.882 -0.057 ----- -2.046 -2.449 ----- RESID 58 (F): 1.333 -0.559 ----- 0.021 -3.729 ----- RESID 59 (K): 3.335 -0.303 ----- -3.953 -4.793 ----- RESID 60 (E): 3.628 0.009 ----- -1.245 -2.669 ----- RESID 61 (N): 2.379 0.363 ----- -1.191 -3.650 ----- RESID 62 (T): 0.543 -0.175 ----- -2.643 -2.118 ----- RESID 63 (S): 0.353 0.189 ----- -3.645 -3.757 ----- RESID 64 (Y): 1.187 -0.169 ----- -1.474 -2.338 ----- RESID 65 (K): 0.070 0.123 ----- -3.550 -2.041 ----- RESID 66 (E): -1.722 0.102 ----- -2.446 -3.074 ----- RESID 67 (F): 2.402 -0.404 ----- -0.763 -2.927 ----- RESID 68 (D): 1.984 -0.182 ----- -2.985 -1.395 ----- RESID 69 (G): 4.732 ----- ----- -3.256 ----- ----- RESID 70 (G): 3.192 ----- ----- -1.887 ----- ----- RESID 71 (W): -2.490 0.130 ----- -2.539 -4.424 ----- RESID 72 (Y): -6.831 0.238 ----- -5.220 -0.406 ----- RESID 73 (L): -8.116 0.001 ----- -1.838 -0.489 ----- RESID 74 (V): -3.890 0.402 ----- -3.856 -1.060 ----- RESID 75 (K): -1.221 0.045 ----- -2.442 -2.104 ----- RESID 76 (I): -2.236 0.885 ----- -4.140 -0.821 ----- RESID 77 (E): 1.356 -0.042 ----- -2.779 -1.342 ----- RESID 78 (D): 6.992 -0.245 ----- -2.949 -4.519 ----- RESID 79 (N): 5.289 -0.191 ----- -1.608 -3.997 ----- RESID 80 (E): -0.074 0.243 ----- -2.526 -3.249 ----- RESID 81 (L): -0.283 -0.674 ----- -2.414 -3.314 ----- RESID 82 (K): 4.818 0.235 ----- -2.782 -4.309 ----- RESID 83 (V): 3.536 -0.141 ----- -0.594 -2.615 ----- RESID 84 (I): 2.008 -0.107 ----- -1.284 -2.610 ----- RESID 85 (I): 2.107 -0.232 ----- -1.311 -1.916 ----- RESID 86 (N): 2.876 -0.159 ----- -2.564 -3.482 ----- RESID 87 (R): -1.124 -0.272 ----- -2.430 -2.248 ----- RESID 88 (N): 1.098 0.164 ----- -3.970 -4.628 ----- RESID 89 (E): 2.674 -0.008 ----- -3.515 -2.622 ----- RESID 90 (T): 0.465 0.010 ----- -1.893 -3.875 ----- RESID 91 (N): -4.138 0.034 ----- -4.229 -2.896 ----- RESID 92 (A): -0.069 0.058 ----- -2.409 -0.833 ----- RESID 93 (S): -3.050 -0.077 ----- -3.606 -3.106 ----- RESID 94 (R): -2.774 0.085 ----- -2.502 -4.099 ----- RESID 95 (S): -1.099 0.936 ----- -3.167 -0.874 ----- RESID 96 (F): -2.078 0.356 ----- -2.578 -5.174 ----- RESID 97 (T): -2.853 0.080 ----- -3.476 -2.374 ----- RESID 98 (V): 1.914 0.413 ----- -2.954 2.089 ----- RESID 99 (C): -0.421 0.638 ----- -3.868 -1.818 ----- RESID 100 (V): 0.210 0.076 ----- -3.410 -1.903 ----- RESID 101 (E): -5.648 0.013 ----- -2.924 -2.004 ----- RESID 102 (A): -3.370 -0.815 ----- -2.761 -0.842 ----- RESID 103 (G): 2.127 ----- ----- -1.181 ----- ----- RESID 104 (N): 0.951 0.067 ----- -3.346 -2.368 ----- RESID 105 (A): 3.049 -0.009 ----- -2.434 -1.919 ----- RESID 106 (F): 1.540 0.390 ----- -2.659 -1.533 ----- RESID 107 (D): 1.991 -0.181 ----- -2.858 -1.871 ----- RESID 108 (E): -2.540 0.150 ----- -3.290 -1.012 ----- RESID 109 (F): -3.331 0.061 ----- -3.489 -0.763 ----- RESID 110 (K): -1.434 -0.251 ----- -2.534 0.663 ----- RESID 111 (F): -0.104 -0.244 ----- -0.684 -2.174 ----- RESID 112 (V): 1.315 -0.178 ----- -2.710 -3.229 ----- RESID 113 (Q): 2.052 0.824 ----- -4.392 -2.312 ----- RESID 114 (D): -1.038 -0.219 ----- -3.383 -1.951 ----- RESID 115 (A): -1.950 -0.619 ----- -3.431 -2.138 ----- RESID 116 (A): -2.883 -0.516 ----- -0.913 -3.554 ----- RESID 117 (K): -3.989 -0.070 ----- -1.964 -1.018 ----- DATA CS_STAT_INFO N RMS: 3.034 ppm Count: 110 Average Difference: -0.421 +/- 3.019 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 112 Average Difference: 0.069 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.736 ppm Count: 113 Average Difference: 2.547 +/- 1.004 ppm DATA CS_STAT_INFO CB RMS: 2.835 ppm Count: 104 Average Difference: 2.499 +/- 1.346 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.267 116.267 118.993 -2.726 RESID 5 (S): HA 4.349 4.349 4.689 -0.340 RESID 5 (S): CA 55.478 55.478 58.022 -2.544 RESID 5 (S): CB 61.191 61.191 63.966 -2.775 RESID 6 (D): N 123.039 123.039 122.737 0.302 RESID 6 (D): HA 4.827 4.827 4.963 -0.136 RESID 6 (D): CA 49.671 49.671 52.296 -2.625 RESID 6 (D): CB 38.656 38.656 40.754 -2.098 RESID 7 (P): HA 4.317 4.317 4.429 -0.112 RESID 7 (P): CA 61.147 61.147 64.537 -3.390 RESID 7 (P): CB 29.478 29.478 31.855 -2.377 RESID 8 (D): N 119.159 119.159 115.757 3.402 RESID 8 (D): HA 4.565 4.565 4.688 -0.123 RESID 8 (D): CA 51.860 51.860 54.056 -2.196 RESID 8 (D): CB 38.725 38.725 41.382 -2.657 RESID 9 (G): N 108.837 108.837 109.107 -0.270 RESID 9 (G): CA 43.136 43.136 45.358 -2.222 RESID 10 (L): N 121.571 121.571 120.281 1.290 RESID 10 (L): HA 4.267 4.267 4.845 -0.578 RESID 10 (L): CA 52.391 52.391 53.429 -1.038 RESID 10 (L): CB 39.863 39.863 43.216 -3.353 RESID 11 (A): N 125.169 125.169 122.960 2.209 RESID 11 (A): HA 4.336 4.336 4.518 -0.182 RESID 11 (A): CA 48.984 48.984 51.291 -2.307 RESID 11 (A): CB 17.182 17.182 19.486 -2.304 RESID 12 (D): N 122.672 122.672 124.980 -2.308 RESID 12 (D): HA 4.736 4.736 4.664 0.072 RESID 12 (D): CA 49.702 49.702 52.462 -2.760 RESID 12 (D): CB 37.831 37.831 41.644 -3.813 RESID 13 (P): HA 4.304 4.304 4.204 0.100 RESID 13 (P): CA 59.600 59.600 62.693 -3.093 RESID 13 (P): CB 29.516 29.516 32.465 -2.949 RESID 14 (M): N 120.151 120.151 119.070 1.081 RESID 14 (M): HA 3.780 3.780 4.357 -0.577 RESID 14 (M): CA 55.822 55.822 56.979 -1.157 RESID 14 (M): CB 30.909 30.909 33.006 -2.097 RESID 15 (K): N 123.897 123.897 122.558 1.339 RESID 15 (K): HA 4.457 4.457 4.821 -0.364 RESID 15 (K): CA 51.407 51.407 55.180 -3.773 RESID 15 (K): CB 32.453 32.453 35.486 -3.033 RESID 16 (W): N 125.776 125.776 122.631 3.145 RESID 16 (W): HA 5.075 5.075 5.390 -0.315 RESID 16 (W): CA 53.652 53.652 56.443 -2.791 RESID 16 (W): CB 28.000 28.000 32.292 -4.292 RESID 17 (S): N 120.772 120.772 116.333 4.439 RESID 17 (S): HA 4.403 4.403 4.657 -0.254 RESID 17 (S): CA 56.167 56.167 58.698 -2.531 RESID 17 (S): CB 60.833 60.833 63.761 -2.928 RESID 18 (K): N 121.096 121.096 121.506 -0.410 RESID 18 (K): HA 4.718 4.718 4.528 0.190 RESID 18 (K): CA 53.735 53.735 54.857 -1.122 RESID 18 (K): CB 32.917 32.917 33.594 -0.677 RESID 19 (V): N 116.358 116.358 118.955 -2.597 RESID 19 (V): HA 4.423 4.423 3.688 0.735 RESID 19 (V): CA 55.230 55.230 59.659 -4.429 RESID 19 (V): CB 31.026 31.026 30.726 0.300 RESID 20 (P): HA 4.303 4.303 4.434 -0.131 RESID 20 (P): CA 59.770 59.770 62.072 -2.303 RESID 20 (P): CB 29.553 29.553 32.315 -2.762 RESID 21 (S): N 118.882 118.882 115.921 2.961 RESID 21 (S): HA 4.084 4.084 4.264 -0.180 RESID 21 (S): CA 57.657 57.657 60.586 -2.929 RESID 21 (S): CB 60.173 60.173 62.903 -2.729 RESID 22 (G): N 109.523 109.523 109.054 0.469 RESID 22 (G): CA 42.404 42.404 44.488 -2.084 RESID 23 (L): N 123.003 123.003 122.634 0.369 RESID 23 (L): HA 4.034 4.034 4.270 -0.236 RESID 23 (L): CA 53.603 53.603 55.589 -1.986 RESID 23 (L): CB 40.071 40.071 42.054 -1.983 RESID 24 (K): N 129.004 129.004 128.761 0.243 RESID 24 (K): HA 4.510 4.510 4.476 0.034 RESID 24 (K): CA 53.237 53.237 55.237 -2.001 RESID 24 (K): CB 32.161 32.161 33.520 -1.359 RESID 25 (N): N 126.336 126.336 123.055 3.281 RESID 25 (N): HA 4.324 4.324 4.503 -0.179 RESID 25 (N): CA 51.620 51.620 53.693 -2.073 RESID 25 (N): CB 34.985 34.985 37.916 -2.931 RESID 26 (G): N 103.076 103.076 104.271 -1.195 RESID 26 (G): CA 43.549 43.549 45.336 -1.787 RESID 27 (E): N 120.878 120.878 119.154 1.724 RESID 27 (E): HA 5.202 5.202 5.214 -0.012 RESID 27 (E): CA 51.233 51.233 54.421 -3.188 RESID 27 (E): CB 30.761 30.761 33.888 -3.127 RESID 28 (L): N 128.583 128.583 124.195 4.388 RESID 28 (L): HA 4.555 4.555 4.706 -0.151 RESID 28 (L): CA 50.324 50.324 54.378 -4.054 RESID 28 (L): CB 43.517 43.517 45.285 -1.768 RESID 29 (K): N 127.554 127.554 124.704 2.850 RESID 29 (K): HA 4.901 4.901 4.447 0.454 RESID 29 (K): CA 52.839 52.839 56.404 -3.565 RESID 29 (K): CB 29.523 29.523 33.134 -3.611 RESID 30 (V): N 127.915 127.915 125.254 2.661 RESID 30 (V): HA 4.184 4.184 4.441 -0.257 RESID 30 (V): CA 58.308 58.308 60.367 -2.059 RESID 30 (V): CB 32.270 32.270 34.685 -2.415 RESID 31 (E): N 125.151 125.151 126.075 -0.924 RESID 31 (E): HA 4.361 4.361 4.460 -0.099 RESID 31 (E): CA 54.100 54.100 55.992 -1.892 RESID 31 (E): CB 27.703 27.703 30.541 -2.838 RESID 32 (A): N 126.271 126.271 121.652 4.619 RESID 32 (A): HA 4.016 4.016 4.215 -0.199 RESID 32 (A): CA 53.127 53.127 54.528 -1.401 RESID 32 (A): CB 15.266 15.266 18.398 -3.132 RESID 33 (E): N 113.076 113.076 116.543 -3.467 RESID 33 (E): HA 3.965 3.965 4.182 -0.217 RESID 33 (E): CA 55.985 55.985 56.891 -0.905 RESID 33 (E): CB 26.929 26.929 30.164 -3.235 RESID 34 (G): N 104.905 104.905 108.279 -3.374 RESID 34 (G): CA 40.707 40.707 45.088 -4.381 RESID 35 (G): N 105.946 105.946 108.184 -2.238 RESID 35 (G): CA 42.988 42.988 44.744 -1.756 RESID 36 (S): N 116.044 116.044 115.693 0.351 RESID 36 (S): HA 5.539 5.539 5.192 0.347 RESID 36 (S): CA 54.323 54.323 58.195 -3.872 RESID 36 (S): CB 62.808 62.808 64.990 -2.182 RESID 37 (S): N 119.501 119.501 116.931 2.570 RESID 37 (S): HA 4.712 4.712 4.682 0.030 RESID 37 (S): CA 55.548 55.548 58.495 -2.947 RESID 37 (S): CB 63.943 63.943 65.751 -1.808 RESID 38 (L): N 125.962 125.962 123.462 2.500 RESID 38 (L): HA 5.253 5.253 4.887 0.366 RESID 38 (L): CA 51.782 51.782 54.388 -2.606 RESID 38 (L): CB 42.834 42.834 44.676 -1.842 RESID 39 (F): N 124.707 124.707 122.303 2.404 RESID 39 (F): HA 5.139 5.139 4.949 0.190 RESID 39 (F): CA 52.131 52.131 56.265 -4.134 RESID 39 (F): CB 38.952 38.952 43.180 -4.228 RESID 40 (A): N 124.994 124.994 125.180 -0.186 RESID 40 (A): HA 5.635 5.635 5.353 0.282 RESID 40 (A): CA 48.301 48.301 51.283 -2.982 RESID 40 (A): CB 19.446 19.446 21.201 -1.755 RESID 41 (C): N 125.757 125.757 124.979 0.778 RESID 41 (C): HA 4.146 4.146 3.919 0.227 RESID 41 (C): CA 56.465 56.465 59.662 -3.197 RESID 41 (C): CB 25.973 25.973 27.350 -1.377 RESID 42 (K): N 129.019 129.019 127.338 1.681 RESID 42 (K): HA 4.260 4.260 4.257 0.003 RESID 42 (K): CA 54.851 54.851 57.369 -2.518 RESID 42 (K): CB 32.107 32.107 32.858 -0.751 RESID 43 (N): N 113.240 113.240 113.860 -0.620 RESID 43 (N): HA 4.525 4.525 4.606 -0.081 RESID 43 (N): CA 50.235 50.235 53.113 -2.878 RESID 43 (N): CB 34.861 34.861 39.214 -4.353 RESID 44 (Y): N 119.335 119.335 118.467 0.868 RESID 44 (Y): HA 4.557 4.557 4.572 -0.015 RESID 44 (Y): CA 55.718 55.718 58.259 -2.541 RESID 44 (Y): CB 37.372 37.372 41.918 -4.546 RESID 45 (K): N 120.676 120.676 119.858 0.818 RESID 45 (K): HA 4.036 4.036 4.671 -0.635 RESID 45 (K): CA 54.538 54.538 56.558 -2.020 RESID 45 (K): CB 30.233 30.233 34.227 -3.994 RESID 46 (S): N 108.797 108.797 114.521 -5.724 RESID 46 (S): HA 4.388 4.388 4.837 -0.449 RESID 46 (S): CA 53.664 53.664 58.060 -4.396 RESID 46 (S): CB 61.810 61.810 63.931 -2.120 RESID 47 (F): N 117.325 117.325 121.794 -4.469 RESID 47 (F): HA 4.642 4.642 5.769 -1.127 RESID 47 (F): CA 53.617 53.617 56.101 -2.484 RESID 47 (F): CB 37.101 37.101 42.526 -5.425 RESID 48 (W): N 117.090 117.090 120.002 -2.912 RESID 48 (W): HA 5.235 5.235 5.251 -0.016 RESID 48 (W): CA 53.492 53.492 55.404 -1.912 RESID 48 (W): CB 29.895 29.895 31.658 -1.763 RESID 49 (I): N 119.682 119.682 121.563 -1.881 RESID 49 (I): HA 4.031 4.031 4.555 -0.524 RESID 49 (I): CA 60.473 60.473 62.110 -1.637 RESID 49 (I): CB 36.436 36.436 36.962 -0.526 RESID 50 (S): N 124.071 124.071 120.306 3.765 RESID 50 (S): HA 4.708 4.708 4.843 -0.135 RESID 50 (S): CA 56.110 56.110 57.688 -1.578 RESID 50 (S): CB 63.816 63.816 64.407 -0.591 RESID 51 (S): N 111.253 111.253 114.602 -3.349 RESID 51 (S): HA 4.557 4.557 4.898 -0.341 RESID 51 (S): CA 55.564 55.564 57.565 -2.001 RESID 51 (S): CB 62.821 62.821 66.118 -3.297 RESID 52 (V): N 121.147 121.147 118.844 2.303 RESID 52 (V): HA 4.731 4.731 4.750 -0.019 RESID 52 (V): CA 59.126 59.126 59.446 -0.320 RESID 52 (V): CB 32.500 32.500 35.561 -3.061 RESID 53 (K): N 126.128 126.128 120.894 5.234 RESID 53 (K): HA 5.007 5.007 4.678 0.329 RESID 53 (K): CA 51.723 51.723 54.937 -3.214 RESID 53 (K): CB 33.772 33.772 35.535 -1.763 RESID 54 (E): N 124.160 124.160 122.777 1.383 RESID 54 (E): HA 4.758 4.758 4.219 0.539 RESID 54 (E): CA 53.259 53.259 55.986 -2.727 RESID 54 (E): CB 31.059 31.059 31.971 -0.912 RESID 55 (E): N 127.218 127.218 119.209 8.009 RESID 55 (E): HA 3.908 3.908 4.448 -0.540 RESID 55 (E): CA 54.546 54.546 56.240 -1.694 RESID 55 (E): CB 25.294 25.294 30.931 -5.637 RESID 56 (G): N 104.894 104.894 108.144 -3.250 RESID 56 (G): CA 42.881 42.881 46.054 -3.173 RESID 57 (K): N 120.444 120.444 116.175 4.269 RESID 57 (K): HA 4.564 4.564 4.675 -0.111 RESID 57 (K): CA 51.959 51.959 53.892 -1.933 RESID 57 (K): CB 32.188 32.188 35.011 -2.823 RESID 58 (F): N 121.824 121.824 120.113 1.711 RESID 58 (F): HA 4.771 4.771 5.149 -0.378 RESID 58 (F): CA 56.165 56.165 56.365 -0.200 RESID 58 (F): CB 36.902 36.902 40.209 -3.307 RESID 59 (K): N 123.205 123.205 119.727 3.478 RESID 59 (K): HA 4.451 4.451 4.790 -0.339 RESID 59 (K): CA 50.985 50.985 54.892 -3.907 RESID 59 (K): CB 29.791 29.791 35.105 -5.314 RESID 60 (E): N 122.647 122.647 118.171 4.476 RESID 60 (E): HA 4.260 4.260 4.310 -0.050 RESID 60 (E): CA 53.906 53.906 56.061 -2.155 RESID 60 (E): CB 27.663 27.663 30.341 -2.678 RESID 61 (N): N 119.907 119.907 117.495 2.412 RESID 61 (N): HA 4.845 4.845 4.855 -0.010 RESID 61 (N): CA 50.752 50.752 52.544 -1.792 RESID 61 (N): CB 36.023 36.023 39.881 -3.858 RESID 62 (T): N 113.271 113.271 113.442 -0.171 RESID 62 (T): HA 4.308 4.308 4.248 0.060 RESID 62 (T): CA 59.310 59.310 62.786 -3.476 RESID 62 (T): CB 66.813 66.813 68.846 -2.033 RESID 63 (S): N 116.521 116.521 114.700 1.821 RESID 63 (S): HA 4.650 4.650 4.532 0.118 RESID 63 (S): CA 54.094 54.094 56.822 -2.728 RESID 63 (S): CB 61.617 61.617 64.241 -2.624 RESID 64 (Y): N 120.183 120.183 117.867 2.316 RESID 64 (Y): HA 4.838 4.838 5.246 -0.408 RESID 64 (Y): CA 56.403 56.403 58.440 -2.037 RESID 64 (Y): CB 36.569 36.569 40.837 -4.268 RESID 65 (K): N 115.195 115.195 116.454 -1.259 RESID 65 (K): HA 4.721 4.721 4.717 0.004 RESID 65 (K): CA 52.706 52.706 56.028 -3.322 RESID 65 (K): CB 31.820 31.820 34.198 -2.378 RESID 66 (E): N 117.231 117.231 118.916 -1.685 RESID 66 (E): HA 5.213 5.213 4.906 0.307 RESID 66 (E): CA 52.613 52.613 55.131 -2.518 RESID 66 (E): CB 30.793 30.793 34.362 -3.570 RESID 67 (F): N 121.532 121.532 119.859 1.673 RESID 67 (F): HA 4.430 4.430 4.801 -0.371 RESID 67 (F): CA 56.269 56.269 57.528 -1.259 RESID 67 (F): CB 40.275 40.275 42.634 -2.359 RESID 68 (D): N 128.157 128.157 128.478 -0.321 RESID 68 (D): HA 4.428 4.428 4.439 -0.011 RESID 68 (D): CA 49.556 49.556 53.512 -3.956 RESID 68 (D): CB 38.424 38.424 41.250 -2.826 RESID 69 (G): N 114.151 114.151 112.981 1.170 RESID 69 (G): CA 40.899 40.899 44.097 -3.198 RESID 70 (G): N 113.714 113.714 110.967 2.747 RESID 70 (G): CA 43.994 43.994 46.050 -2.056 RESID 71 (W): N 117.823 117.823 121.810 -3.987 RESID 71 (W): HA 4.808 4.808 4.462 0.346 RESID 71 (W): CA 52.777 52.777 56.426 -3.649 RESID 71 (W): CB 25.645 25.645 29.456 -3.811 RESID 72 (Y): N 114.204 114.204 118.632 -4.428 RESID 72 (Y): HA 5.125 5.125 4.920 0.205 RESID 72 (Y): CA 51.435 51.435 57.040 -5.605 RESID 72 (Y): CB 38.620 38.620 40.831 -2.212 RESID 73 (L): N 121.469 121.469 125.330 -3.861 RESID 73 (L): HA 4.767 4.767 5.032 -0.265 RESID 73 (L): CA 51.332 51.332 53.528 -2.196 RESID 73 (L): CB 43.403 43.403 46.329 -2.926 RESID 74 (V): N 124.558 124.558 124.030 0.528 RESID 74 (V): HA 4.783 4.783 4.450 0.333 RESID 74 (V): CA 57.812 57.812 61.085 -3.273 RESID 74 (V): CB 31.820 31.820 34.249 -2.429 RESID 75 (K): N 125.824 125.824 125.179 0.645 RESID 75 (K): HA 5.110 5.110 5.246 -0.136 RESID 75 (K): CA 52.804 52.804 55.424 -2.620 RESID 75 (K): CB 34.575 34.575 37.333 -2.758 RESID 76 (I): N 124.647 124.647 122.082 2.565 RESID 76 (I): HA 5.078 5.078 4.981 0.097 RESID 76 (I): CA 57.367 57.367 60.120 -2.753 RESID 76 (I): CB 37.593 37.593 41.294 -3.701 RESID 77 (E): N 128.081 128.081 126.582 1.499 RESID 77 (E): HA 4.444 4.444 4.688 -0.244 RESID 77 (E): CA 52.471 52.471 55.302 -2.831 RESID 77 (E): CB 29.914 29.914 32.253 -2.339 RESID 78 (D): N 126.158 126.158 125.539 0.619 RESID 78 (D): HA 4.100 4.100 4.109 -0.009 RESID 78 (D): CA 54.063 54.063 57.422 -3.360 RESID 78 (D): CB 36.738 36.738 40.630 -3.892 RESID 79 (N): N 118.653 118.653 116.504 2.149 RESID 79 (N): HA 4.646 4.646 4.834 -0.188 RESID 79 (N): CA 51.209 51.209 53.059 -1.850 RESID 79 (N): CB 35.350 35.350 40.583 -5.233 RESID 80 (E): N 120.378 120.378 121.298 -0.920 RESID 80 (E): HA 5.509 5.509 5.313 0.196 RESID 80 (E): CA 52.860 52.860 56.353 -3.493 RESID 80 (E): CB 29.673 29.673 32.555 -2.882 RESID 81 (L): N 125.771 125.771 125.577 0.194 RESID 81 (L): HA 4.966 4.966 5.506 -0.540 RESID 81 (L): CA 51.014 51.014 54.102 -3.088 RESID 81 (L): CB 42.550 42.550 46.021 -3.471 RESID 82 (K): N 128.076 128.076 127.023 1.053 RESID 82 (K): HA 5.245 5.245 5.185 0.060 RESID 82 (K): CA 52.332 52.332 55.187 -2.855 RESID 82 (K): CB 32.179 32.179 34.569 -2.390 RESID 83 (V): N 124.216 124.216 125.913 -1.697 RESID 83 (V): HA 4.908 4.908 4.743 0.165 RESID 83 (V): CA 58.380 58.380 60.144 -1.764 RESID 83 (V): CB 32.168 32.168 34.400 -2.232 RESID 84 (I): N 129.084 129.084 128.793 0.291 RESID 84 (I): HA 4.530 4.530 4.275 0.255 RESID 84 (I): CA 58.406 58.406 59.998 -1.592 RESID 84 (I): CB 38.166 38.166 41.207 -3.041 RESID 85 (I): N 127.360 127.360 125.421 1.939 RESID 85 (I): HA 4.585 4.585 4.415 0.170 RESID 85 (I): CA 58.460 58.460 59.802 -1.342 RESID 85 (I): CB 38.498 38.498 40.800 -2.302 RESID 86 (N): N 128.337 128.337 123.046 5.291 RESID 86 (N): HA 4.766 4.766 5.071 -0.305 RESID 86 (N): CA 50.182 50.182 51.802 -1.620 RESID 86 (N): CB 36.891 36.891 40.915 -4.024 RESID 87 (R): N 119.368 119.368 119.902 -0.534 RESID 87 (R): HA 3.991 3.991 4.342 -0.351 RESID 87 (R): CA 54.198 54.198 55.830 -1.631 RESID 87 (R): CB 28.403 28.403 30.677 -2.274 RESID 88 (N): N 125.082 125.082 125.318 -0.236 RESID 88 (N): HA 4.725 4.725 4.416 0.309 RESID 88 (N): CA 49.103 49.103 53.422 -4.319 RESID 88 (N): CB 34.757 34.757 38.716 -3.959 RESID 89 (E): N 125.309 125.309 123.203 2.106 RESID 89 (E): HA 4.358 4.358 4.342 0.016 RESID 89 (E): CA 53.013 53.013 55.816 -2.803 RESID 89 (E): CB 27.084 27.084 29.162 -2.078 RESID 90 (T): N 112.516 112.516 111.289 1.227 RESID 90 (T): HA 4.534 4.534 4.580 -0.046 RESID 90 (T): CA 58.161 58.161 60.049 -1.888 RESID 90 (T): CB 68.409 68.409 72.248 -3.839 RESID 91 (N): N 116.717 116.717 119.786 -3.069 RESID 91 (N): HA 4.707 4.707 4.823 -0.116 RESID 91 (N): CA 49.796 49.796 53.664 -3.868 RESID 91 (N): CB 35.474 35.474 38.201 -2.727 RESID 92 (A): N 122.025 122.025 123.123 -1.098 RESID 92 (A): HA 4.636 4.636 4.528 0.108 RESID 92 (A): CA 48.049 48.049 50.921 -2.872 RESID 92 (A): CB 19.716 19.716 20.033 -0.317 RESID 93 (S): N 115.895 115.895 119.494 -3.599 RESID 93 (S): HA 4.536 4.536 4.597 -0.061 RESID 93 (S): CA 54.865 54.865 58.733 -3.868 RESID 93 (S): CB 61.292 61.292 64.317 -3.025 RESID 94 (R): N 119.529 119.529 118.655 0.874 RESID 94 (R): HA 4.914 4.914 4.957 -0.043 RESID 94 (R): CA 52.096 52.096 54.660 -2.563 RESID 94 (R): CB 29.512 29.512 33.153 -3.641 RESID 95 (S): N 114.542 114.542 113.505 1.037 RESID 95 (S): HA 5.926 5.926 5.364 0.562 RESID 95 (S): CA 54.219 54.219 58.164 -3.945 RESID 95 (S): CB 65.271 65.271 66.483 -1.212 RESID 96 (F): N 117.183 117.183 120.084 -2.901 RESID 96 (F): HA 5.338 5.338 5.228 0.110 RESID 96 (F): CA 54.480 54.480 56.526 -2.046 RESID 96 (F): CB 38.868 38.868 43.827 -4.959 RESID 97 (T): N 115.263 115.263 117.600 -2.337 RESID 97 (T): HA 5.250 5.250 4.942 0.308 RESID 97 (T): CA 58.178 58.178 62.043 -3.865 RESID 97 (T): CB 69.068 69.068 70.715 -1.647 RESID 98 (V): N 125.442 125.442 127.301 -1.859 RESID 98 (V): HA 4.857 4.857 4.460 0.397 RESID 98 (V): CA 57.409 57.409 61.757 -4.348 RESID 98 (V): CB 32.929 32.929 32.411 0.518 RESID 99 (C): N 127.111 127.111 124.261 2.850 RESID 99 (C): HA 5.346 5.346 5.358 -0.012 RESID 99 (C): CA 53.951 53.951 55.521 -1.570 RESID 99 (C): CB 25.942 25.942 30.907 -4.965 RESID 100 (V): N 120.146 120.146 113.355 6.791 RESID 100 (V): HA 5.383 5.383 5.053 0.330 RESID 100 (V): CA 55.713 55.713 59.639 -3.926 RESID 100 (V): CB 32.643 32.643 35.829 -3.186 RESID 101 (E): N 118.807 118.807 119.982 -1.175 RESID 101 (E): HA 4.752 4.752 4.870 -0.118 RESID 101 (E): CA 51.435 51.435 53.870 -2.435 RESID 101 (E): CB 31.721 31.721 33.656 -1.935 RESID 102 (A): N 124.088 124.088 123.976 0.112 RESID 102 (A): HA 3.857 3.857 5.212 -1.355 RESID 102 (A): CA 47.878 47.878 51.030 -3.152 RESID 102 (A): CB 18.025 18.025 20.834 -2.809 RESID 103 (G): N 111.186 111.186 109.488 1.698 RESID 103 (G): CA 44.643 44.643 45.831 -1.188 RESID 104 (N): N 123.092 123.092 122.087 1.005 RESID 104 (N): HA 4.672 4.672 4.942 -0.270 RESID 104 (N): CA 50.696 50.696 52.789 -2.093 RESID 104 (N): CB 36.407 36.407 39.702 -3.295 RESID 105 (A): N 122.653 122.653 119.449 3.204 RESID 105 (A): HA 4.431 4.431 4.131 0.300 RESID 105 (A): CA 48.668 48.668 51.464 -2.796 RESID 105 (A): CB 18.936 18.936 21.015 -2.079 RESID 106 (F): N 116.011 116.011 114.514 1.497 RESID 106 (F): HA 5.417 5.417 4.811 0.606 RESID 106 (F): CA 53.558 53.558 56.003 -2.445 RESID 106 (F): CB 40.484 40.484 42.182 -1.698 RESID 107 (D): N 121.992 121.992 120.125 1.867 RESID 107 (D): HA 4.594 4.594 4.925 -0.331 RESID 107 (D): CA 50.524 50.524 52.550 -2.026 RESID 107 (D): CB 43.091 43.091 45.520 -2.429 RESID 108 (E): N 119.354 119.354 121.565 -2.211 RESID 108 (E): HA 5.009 5.009 4.446 0.563 RESID 108 (E): CA 51.988 51.988 55.586 -3.598 RESID 108 (E): CB 31.317 31.317 31.730 -0.413 RESID 109 (F): N 122.098 122.098 125.205 -3.107 RESID 109 (F): HA 4.958 4.958 4.915 0.043 RESID 109 (F): CA 52.787 52.787 55.541 -2.754 RESID 109 (F): CB 40.443 40.443 39.637 0.806 RESID 110 (K): N 124.500 124.500 123.923 0.577 RESID 110 (K): HA 4.692 4.692 4.775 -0.083 RESID 110 (K): CA 51.891 51.891 56.873 -4.982 RESID 110 (K): CB 33.012 33.012 33.812 -0.800 RESID 111 (F): N 125.010 125.010 120.809 4.201 RESID 111 (F): HA 4.754 4.754 5.294 -0.540 RESID 111 (F): CA 58.184 58.184 56.886 1.298 RESID 111 (F): CB 38.380 38.380 44.043 -5.663 RESID 112 (V): N 122.957 122.957 122.208 0.749 RESID 112 (V): HA 4.440 4.440 4.960 -0.520 RESID 112 (V): CA 58.256 58.256 59.767 -1.511 RESID 112 (V): CB 31.093 31.093 34.807 -3.714 RESID 113 (Q): N 130.864 130.864 129.434 1.430 RESID 113 (Q): HA 5.319 5.319 5.143 0.176 RESID 113 (Q): CA 51.119 51.119 54.395 -3.276 RESID 113 (Q): CB 28.164 28.164 30.746 -2.582 RESID 114 (D): N 126.272 126.272 128.249 -1.977 RESID 114 (D): HA 4.327 4.327 4.608 -0.281 RESID 114 (D): CA 51.773 51.773 55.449 -3.676 RESID 114 (D): CB 39.855 39.855 43.336 -3.481 RESID 115 (A): N 120.134 120.134 121.939 -1.805 RESID 115 (A): HA 3.699 3.699 4.376 -0.677 RESID 115 (A): CA 48.901 48.901 51.867 -2.966 RESID 115 (A): CB 17.751 17.751 19.723 -1.972 RESID 116 (A): N 121.377 121.377 124.907 -3.530 RESID 116 (A): HA 3.953 3.953 4.291 -0.338 RESID 116 (A): CA 49.988 49.988 52.410 -2.422 RESID 116 (A): CB 16.200 16.200 19.790 -3.590 RESID 117 (K): N 121.536 121.536 123.019 -1.483 RESID 117 (K): HA 4.139 4.139 4.529 -0.390 RESID 117 (K): CA 53.646 53.646 55.915 -2.269 RESID 117 (K): CB 30.579 30.579 32.317 -1.738 N HA C CA CB H RESID 6 (D): 0.302 -0.136 ----- -2.625 -2.098 ----- RESID 7 (P): ----- -0.112 ----- -3.390 -2.377 ----- RESID 8 (D): 3.402 -0.123 ----- -2.196 -2.657 ----- RESID 9 (G): -0.270 ----- ----- -2.222 ----- ----- RESID 10 (L): 1.290 -0.578 ----- -1.038 -3.353 ----- RESID 11 (A): 2.209 -0.182 ----- -2.307 -2.304 ----- RESID 12 (D): -2.308 0.072 ----- -2.760 -3.813 ----- RESID 13 (P): ----- 0.100 ----- -3.093 -2.949 ----- RESID 14 (M): 1.081 -0.577 ----- -1.157 -2.097 ----- RESID 15 (K): 1.339 -0.364 ----- -3.773 -3.033 ----- RESID 16 (W): 3.145 -0.315 ----- -2.791 -4.292 ----- RESID 17 (S): 4.439 -0.254 ----- -2.531 -2.928 ----- RESID 18 (K): -0.410 0.190 ----- -1.122 -0.677 ----- RESID 19 (V): -2.597 0.735 ----- -4.429 0.300 ----- RESID 20 (P): ----- -0.131 ----- -2.303 -2.762 ----- RESID 21 (S): 2.961 -0.180 ----- -2.929 -2.729 ----- RESID 22 (G): 0.469 ----- ----- -2.084 ----- ----- RESID 23 (L): 0.369 -0.236 ----- -1.986 -1.983 ----- RESID 24 (K): 0.243 0.034 ----- -2.001 -1.359 ----- RESID 25 (N): 3.281 -0.179 ----- -2.073 -2.931 ----- RESID 26 (G): -1.195 ----- ----- -1.787 ----- ----- RESID 27 (E): 1.724 -0.012 ----- -3.188 -3.127 ----- RESID 28 (L): 4.388 -0.151 ----- -4.054 -1.768 ----- RESID 29 (K): 2.850 0.454 ----- -3.565 -3.611 ----- RESID 30 (V): 2.661 -0.257 ----- -2.059 -2.415 ----- RESID 31 (E): -0.924 -0.099 ----- -1.892 -2.838 ----- RESID 32 (A): 4.619 -0.199 ----- -1.401 -3.132 ----- RESID 33 (E): -3.467 -0.217 ----- -0.905 -3.235 ----- RESID 34 (G): -3.374 ----- ----- -4.381 ----- ----- RESID 35 (G): -2.238 ----- ----- -1.756 ----- ----- RESID 36 (S): 0.351 0.347 ----- -3.872 -2.182 ----- RESID 37 (S): 2.570 0.030 ----- -2.947 -1.808 ----- RESID 38 (L): 2.500 0.366 ----- -2.606 -1.842 ----- RESID 39 (F): 2.404 0.190 ----- -4.134 -4.228 ----- RESID 40 (A): -0.186 0.282 ----- -2.982 -1.755 ----- RESID 41 (C): 0.778 0.227 ----- -3.197 -1.377 ----- RESID 42 (K): 1.681 0.003 ----- -2.518 -0.751 ----- RESID 43 (N): -0.620 -0.081 ----- -2.878 -4.353 ----- RESID 44 (Y): 0.868 -0.015 ----- -2.541 -4.546 ----- RESID 45 (K): 0.818 -0.635 ----- -2.020 -3.994 ----- RESID 46 (S): -5.724 -0.449 ----- -4.396 -2.120 ----- RESID 47 (F): -4.469 -1.127 ----- -2.484 -5.425 ----- RESID 48 (W): -2.912 -0.016 ----- -1.912 -1.763 ----- RESID 49 (I): -1.881 -0.524 ----- -1.637 -0.526 ----- RESID 50 (S): 3.765 -0.135 ----- -1.578 -0.591 ----- RESID 51 (S): -3.349 -0.341 ----- -2.001 -3.297 ----- RESID 52 (V): 2.303 -0.019 ----- -0.320 -3.061 ----- RESID 53 (K): 5.234 0.329 ----- -3.214 -1.763 ----- RESID 54 (E): 1.383 0.539 ----- -2.727 -0.912 ----- RESID 55 (E): 8.009 -0.540 ----- -1.694 -5.637 ----- RESID 56 (G): -3.250 ----- ----- -3.173 ----- ----- RESID 57 (K): 4.269 -0.111 ----- -1.933 -2.823 ----- RESID 58 (F): 1.711 -0.378 ----- -0.200 -3.307 ----- RESID 59 (K): 3.478 -0.339 ----- -3.907 -5.314 ----- RESID 60 (E): 4.476 -0.050 ----- -2.155 -2.678 ----- RESID 61 (N): 2.412 -0.010 ----- -1.792 -3.858 ----- RESID 62 (T): -0.171 0.060 ----- -3.476 -2.033 ----- RESID 63 (S): 1.821 0.118 ----- -2.728 -2.624 ----- RESID 64 (Y): 2.316 -0.408 ----- -2.037 -4.268 ----- RESID 65 (K): -1.259 0.004 ----- -3.322 -2.378 ----- RESID 66 (E): -1.685 0.307 ----- -2.518 -3.570 ----- RESID 67 (F): 1.673 -0.371 ----- -1.259 -2.359 ----- RESID 68 (D): -0.321 -0.011 ----- -3.956 -2.826 ----- RESID 69 (G): 1.170 ----- ----- -3.198 ----- ----- RESID 70 (G): 2.747 ----- ----- -2.056 ----- ----- RESID 71 (W): -3.987 0.346 ----- -3.649 -3.811 ----- RESID 72 (Y): -4.428 0.205 ----- -5.605 -2.212 ----- RESID 73 (L): -3.861 -0.265 ----- -2.196 -2.926 ----- RESID 74 (V): 0.528 0.333 ----- -3.273 -2.429 ----- RESID 75 (K): 0.645 -0.136 ----- -2.620 -2.758 ----- RESID 76 (I): 2.565 0.097 ----- -2.753 -3.701 ----- RESID 77 (E): 1.499 -0.244 ----- -2.831 -2.339 ----- RESID 78 (D): 0.619 -0.009 ----- -3.360 -3.892 ----- RESID 79 (N): 2.149 -0.188 ----- -1.850 -5.233 ----- RESID 80 (E): -0.920 0.196 ----- -3.493 -2.882 ----- RESID 81 (L): 0.194 -0.540 ----- -3.088 -3.471 ----- RESID 82 (K): 1.053 0.060 ----- -2.855 -2.390 ----- RESID 83 (V): -1.697 0.165 ----- -1.764 -2.232 ----- RESID 84 (I): 0.291 0.255 ----- -1.592 -3.041 ----- RESID 85 (I): 1.939 0.170 ----- -1.342 -2.302 ----- RESID 86 (N): 5.291 -0.305 ----- -1.620 -4.024 ----- RESID 87 (R): -0.534 -0.351 ----- -1.631 -2.274 ----- RESID 88 (N): -0.236 0.309 ----- -4.319 -3.959 ----- RESID 89 (E): 2.106 0.016 ----- -2.803 -2.078 ----- RESID 90 (T): 1.227 -0.046 ----- -1.888 -3.839 ----- RESID 91 (N): -3.069 -0.116 ----- -3.868 -2.727 ----- RESID 92 (A): -1.098 0.108 ----- -2.872 -0.317 ----- RESID 93 (S): -3.599 -0.061 ----- -3.868 -3.025 ----- RESID 94 (R): 0.874 -0.043 ----- -2.563 -3.641 ----- RESID 95 (S): 1.037 0.562 ----- -3.945 -1.212 ----- RESID 96 (F): -2.901 0.110 ----- -2.046 -4.959 ----- RESID 97 (T): -2.337 0.308 ----- -3.865 -1.647 ----- RESID 98 (V): -1.859 0.397 ----- -4.348 0.518 ----- RESID 99 (C): 2.850 -0.012 ----- -1.570 -4.965 ----- RESID 100 (V): 6.791 0.330 ----- -3.926 -3.186 ----- RESID 101 (E): -1.175 -0.118 ----- -2.435 -1.935 ----- RESID 102 (A): 0.112 -1.355 ----- -3.152 -2.809 ----- RESID 103 (G): 1.698 ----- ----- -1.188 ----- ----- RESID 104 (N): 1.005 -0.270 ----- -2.093 -3.295 ----- RESID 105 (A): 3.204 0.300 ----- -2.796 -2.079 ----- RESID 106 (F): 1.497 0.606 ----- -2.445 -1.698 ----- RESID 107 (D): 1.867 -0.331 ----- -2.026 -2.429 ----- RESID 108 (E): -2.211 0.563 ----- -3.598 -0.413 ----- RESID 109 (F): -3.107 0.043 ----- -2.754 0.806 ----- RESID 110 (K): 0.577 -0.083 ----- -4.982 -0.800 ----- RESID 111 (F): 4.201 -0.540 ----- 1.298 -5.663 ----- RESID 112 (V): 0.749 -0.520 ----- -1.511 -3.714 ----- RESID 113 (Q): 1.430 0.176 ----- -3.276 -2.582 ----- RESID 114 (D): -1.977 -0.281 ----- -3.676 -3.481 ----- RESID 115 (A): -1.805 -0.677 ----- -2.966 -1.972 ----- RESID 116 (A): -3.530 -0.338 ----- -2.422 -3.590 ----- RESID 117 (K): -1.483 -0.390 ----- -2.269 -1.738 ----- DATA CS_STAT_INFO N RMS: 2.647 ppm Count: 110 Average Difference: -0.512 +/- 2.609 ppm DATA CS_STAT_INFO HA RMS: 0.442 ppm Count: 112 Average Difference: 0.090 +/- 0.435 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.814 ppm Count: 113 Average Difference: 2.614 +/- 1.045 ppm DATA CS_STAT_INFO CB RMS: 2.990 ppm Count: 104 Average Difference: 2.704 +/- 1.282 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.267 116.267 114.423 1.844 RESID 5 (S): HA 4.349 4.349 4.651 -0.302 RESID 5 (S): CA 55.478 55.478 58.292 -2.814 RESID 5 (S): CB 61.191 61.191 64.130 -2.939 RESID 6 (D): N 123.039 123.039 122.150 0.889 RESID 6 (D): HA 4.827 4.827 5.105 -0.278 RESID 6 (D): CA 49.671 49.671 52.158 -2.487 RESID 6 (D): CB 38.656 38.656 40.723 -2.067 RESID 7 (P): HA 4.317 4.317 4.371 -0.054 RESID 7 (P): CA 61.147 61.147 64.454 -3.307 RESID 7 (P): CB 29.478 29.478 32.336 -2.858 RESID 8 (D): N 119.159 119.159 116.301 2.858 RESID 8 (D): HA 4.565 4.565 4.718 -0.153 RESID 8 (D): CA 51.860 51.860 53.925 -2.065 RESID 8 (D): CB 38.725 38.725 41.726 -3.001 RESID 9 (G): N 108.837 108.837 108.171 0.666 RESID 9 (G): CA 43.136 43.136 44.975 -1.839 RESID 10 (L): N 121.571 121.571 119.501 2.070 RESID 10 (L): HA 4.267 4.267 4.464 -0.197 RESID 10 (L): CA 52.391 52.391 54.225 -1.834 RESID 10 (L): CB 39.863 39.863 42.804 -2.941 RESID 11 (A): N 125.169 125.169 123.386 1.783 RESID 11 (A): HA 4.336 4.336 4.455 -0.119 RESID 11 (A): CA 48.984 48.984 51.466 -2.482 RESID 11 (A): CB 17.182 17.182 19.551 -2.369 RESID 12 (D): N 122.672 122.672 123.288 -0.616 RESID 12 (D): HA 4.736 4.736 5.063 -0.327 RESID 12 (D): CA 49.702 49.702 51.527 -1.825 RESID 12 (D): CB 37.831 37.831 42.885 -5.054 RESID 13 (P): HA 4.304 4.304 4.545 -0.241 RESID 13 (P): CA 59.600 59.600 62.463 -2.863 RESID 13 (P): CB 29.516 29.516 32.833 -3.317 RESID 14 (M): N 120.151 120.151 120.066 0.085 RESID 14 (M): HA 3.780 3.780 4.431 -0.651 RESID 14 (M): CA 55.822 55.822 55.664 0.157 RESID 14 (M): CB 30.909 30.909 31.618 -0.709 RESID 15 (K): N 123.897 123.897 124.429 -0.532 RESID 15 (K): HA 4.457 4.457 4.253 0.204 RESID 15 (K): CA 51.407 51.407 56.401 -4.994 RESID 15 (K): CB 32.453 32.453 33.121 -0.668 RESID 16 (W): N 125.776 125.776 125.648 0.128 RESID 16 (W): HA 5.075 5.075 5.184 -0.109 RESID 16 (W): CA 53.652 53.652 56.603 -2.951 RESID 16 (W): CB 28.000 28.000 31.278 -3.278 RESID 17 (S): N 120.772 120.772 116.201 4.571 RESID 17 (S): HA 4.403 4.403 4.659 -0.256 RESID 17 (S): CA 56.167 56.167 58.629 -2.462 RESID 17 (S): CB 60.833 60.833 64.535 -3.702 RESID 18 (K): N 121.096 121.096 122.729 -1.633 RESID 18 (K): HA 4.718 4.718 4.647 0.071 RESID 18 (K): CA 53.735 53.735 56.102 -2.367 RESID 18 (K): CB 32.917 32.917 34.641 -1.724 RESID 19 (V): N 116.358 116.358 120.391 -4.033 RESID 19 (V): HA 4.423 4.423 4.663 -0.240 RESID 19 (V): CA 55.230 55.230 57.407 -2.177 RESID 19 (V): CB 31.026 31.026 34.286 -3.260 RESID 20 (P): HA 4.303 4.303 4.495 -0.192 RESID 20 (P): CA 59.770 59.770 62.489 -2.720 RESID 20 (P): CB 29.553 29.553 32.328 -2.775 RESID 21 (S): N 118.882 118.882 116.911 1.971 RESID 21 (S): HA 4.084 4.084 4.300 -0.216 RESID 21 (S): CA 57.657 57.657 59.972 -2.316 RESID 21 (S): CB 60.173 60.173 62.966 -2.793 RESID 22 (G): N 109.523 109.523 110.588 -1.065 RESID 22 (G): CA 42.404 42.404 44.805 -2.401 RESID 23 (L): N 123.003 123.003 122.302 0.701 RESID 23 (L): HA 4.034 4.034 4.371 -0.337 RESID 23 (L): CA 53.603 53.603 55.307 -1.704 RESID 23 (L): CB 40.071 40.071 42.565 -2.494 RESID 24 (K): N 129.004 129.004 127.077 1.927 RESID 24 (K): HA 4.510 4.510 4.486 0.024 RESID 24 (K): CA 53.237 53.237 55.257 -2.019 RESID 24 (K): CB 32.161 32.161 33.025 -0.864 RESID 25 (N): N 126.336 126.336 121.428 4.908 RESID 25 (N): HA 4.324 4.324 4.412 -0.088 RESID 25 (N): CA 51.620 51.620 53.997 -2.377 RESID 25 (N): CB 34.985 34.985 38.440 -3.455 RESID 26 (G): N 103.076 103.076 102.367 0.709 RESID 26 (G): CA 43.549 43.549 44.793 -1.244 RESID 27 (E): N 120.878 120.878 124.004 -3.126 RESID 27 (E): HA 5.202 5.202 4.790 0.412 RESID 27 (E): CA 51.233 51.233 55.697 -4.464 RESID 27 (E): CB 30.761 30.761 30.829 -0.068 RESID 28 (L): N 128.583 128.583 128.452 0.131 RESID 28 (L): HA 4.555 4.555 4.664 -0.109 RESID 28 (L): CA 50.324 50.324 52.779 -2.455 RESID 28 (L): CB 43.517 43.517 41.993 1.524 RESID 29 (K): N 127.554 127.554 125.531 2.023 RESID 29 (K): HA 4.901 4.901 4.454 0.447 RESID 29 (K): CA 52.839 52.839 56.609 -3.770 RESID 29 (K): CB 29.523 29.523 32.626 -3.103 RESID 30 (V): N 127.915 127.915 123.667 4.248 RESID 30 (V): HA 4.184 4.184 4.477 -0.293 RESID 30 (V): CA 58.308 58.308 60.340 -2.032 RESID 30 (V): CB 32.270 32.270 35.798 -3.528 RESID 31 (E): N 125.151 125.151 123.489 1.662 RESID 31 (E): HA 4.361 4.361 4.737 -0.376 RESID 31 (E): CA 54.100 54.100 54.581 -0.481 RESID 31 (E): CB 27.703 27.703 31.473 -3.770 RESID 32 (A): N 126.271 126.271 120.267 6.004 RESID 32 (A): HA 4.016 4.016 4.166 -0.150 RESID 32 (A): CA 53.127 53.127 54.360 -1.233 RESID 32 (A): CB 15.266 15.266 18.449 -3.183 RESID 33 (E): N 113.076 113.076 115.336 -2.260 RESID 33 (E): HA 3.965 3.965 4.329 -0.364 RESID 33 (E): CA 55.985 55.985 56.142 -0.157 RESID 33 (E): CB 26.929 26.929 30.431 -3.502 RESID 34 (G): N 104.905 104.905 106.713 -1.808 RESID 34 (G): CA 40.707 40.707 44.761 -4.054 RESID 35 (G): N 105.946 105.946 105.072 0.874 RESID 35 (G): CA 42.988 42.988 45.368 -2.381 RESID 36 (S): N 116.044 116.044 114.671 1.373 RESID 36 (S): HA 5.539 5.539 5.507 0.032 RESID 36 (S): CA 54.323 54.323 57.242 -2.919 RESID 36 (S): CB 62.808 62.808 66.037 -3.229 RESID 37 (S): N 119.501 119.501 120.831 -1.330 RESID 37 (S): HA 4.712 4.712 4.780 -0.068 RESID 37 (S): CA 55.548 55.548 57.781 -2.233 RESID 37 (S): CB 63.943 63.943 66.629 -2.686 RESID 38 (L): N 125.962 125.962 125.064 0.898 RESID 38 (L): HA 5.253 5.253 5.101 0.152 RESID 38 (L): CA 51.782 51.782 54.589 -2.807 RESID 38 (L): CB 42.834 42.834 44.997 -2.163 RESID 39 (F): N 124.707 124.707 125.902 -1.195 RESID 39 (F): HA 5.139 5.139 5.194 -0.055 RESID 39 (F): CA 52.131 52.131 55.498 -3.367 RESID 39 (F): CB 38.952 38.952 39.415 -0.463 RESID 40 (A): N 124.994 124.994 126.294 -1.300 RESID 40 (A): HA 5.635 5.635 5.001 0.634 RESID 40 (A): CA 48.301 48.301 50.605 -2.304 RESID 40 (A): CB 19.446 19.446 19.445 0.001 RESID 41 (C): N 125.757 125.757 125.328 0.429 RESID 41 (C): HA 4.146 4.146 3.869 0.277 RESID 41 (C): CA 56.465 56.465 59.555 -3.090 RESID 41 (C): CB 25.973 25.973 28.377 -2.404 RESID 42 (K): N 129.019 129.019 127.421 1.598 RESID 42 (K): HA 4.260 4.260 4.366 -0.106 RESID 42 (K): CA 54.851 54.851 56.964 -2.113 RESID 42 (K): CB 32.107 32.107 32.968 -0.861 RESID 43 (N): N 113.240 113.240 115.553 -2.313 RESID 43 (N): HA 4.525 4.525 4.599 -0.074 RESID 43 (N): CA 50.235 50.235 53.466 -3.231 RESID 43 (N): CB 34.861 34.861 40.599 -5.738 RESID 44 (Y): N 119.335 119.335 118.301 1.034 RESID 44 (Y): HA 4.557 4.557 4.566 -0.009 RESID 44 (Y): CA 55.718 55.718 57.604 -1.886 RESID 44 (Y): CB 37.372 37.372 41.818 -4.446 RESID 45 (K): N 120.676 120.676 123.340 -2.664 RESID 45 (K): HA 4.036 4.036 4.702 -0.666 RESID 45 (K): CA 54.538 54.538 56.352 -1.814 RESID 45 (K): CB 30.233 30.233 32.673 -2.440 RESID 46 (S): N 108.797 108.797 114.487 -5.690 RESID 46 (S): HA 4.388 4.388 4.676 -0.288 RESID 46 (S): CA 53.664 53.664 58.239 -4.575 RESID 46 (S): CB 61.810 61.810 63.733 -1.923 RESID 47 (F): N 117.325 117.325 119.502 -2.177 RESID 47 (F): HA 4.642 4.642 5.261 -0.619 RESID 47 (F): CA 53.617 53.617 56.893 -3.276 RESID 47 (F): CB 37.101 37.101 42.448 -5.347 RESID 48 (W): N 117.090 117.090 117.927 -0.837 RESID 48 (W): HA 5.235 5.235 5.134 0.101 RESID 48 (W): CA 53.492 53.492 55.154 -1.662 RESID 48 (W): CB 29.895 29.895 31.155 -1.260 RESID 49 (I): N 119.682 119.682 121.828 -2.146 RESID 49 (I): HA 4.031 4.031 4.324 -0.293 RESID 49 (I): CA 60.473 60.473 60.806 -0.333 RESID 49 (I): CB 36.436 36.436 35.712 0.724 RESID 50 (S): N 124.071 124.071 124.266 -0.195 RESID 50 (S): HA 4.708 4.708 4.764 -0.056 RESID 50 (S): CA 56.110 56.110 60.320 -4.210 RESID 50 (S): CB 63.816 63.816 64.176 -0.360 RESID 51 (S): N 111.253 111.253 116.073 -4.820 RESID 51 (S): HA 4.557 4.557 4.579 -0.022 RESID 51 (S): CA 55.564 55.564 56.995 -1.431 RESID 51 (S): CB 62.821 62.821 66.104 -3.283 RESID 52 (V): N 121.147 121.147 121.613 -0.466 RESID 52 (V): HA 4.731 4.731 4.819 -0.088 RESID 52 (V): CA 59.126 59.126 59.398 -0.272 RESID 52 (V): CB 32.500 32.500 34.583 -2.083 RESID 53 (K): N 126.128 126.128 126.020 0.108 RESID 53 (K): HA 5.007 5.007 4.980 0.027 RESID 53 (K): CA 51.723 51.723 54.820 -3.097 RESID 53 (K): CB 33.772 33.772 35.920 -2.148 RESID 54 (E): N 124.160 124.160 123.262 0.898 RESID 54 (E): HA 4.758 4.758 3.734 1.024 RESID 54 (E): CA 53.259 53.259 55.812 -2.553 RESID 54 (E): CB 31.059 31.059 31.919 -0.860 RESID 55 (E): N 127.218 127.218 118.010 9.208 RESID 55 (E): HA 3.908 3.908 4.401 -0.493 RESID 55 (E): CA 54.546 54.546 56.515 -1.969 RESID 55 (E): CB 25.294 25.294 30.867 -5.573 RESID 56 (G): N 104.894 104.894 107.733 -2.839 RESID 56 (G): CA 42.881 42.881 45.095 -2.214 RESID 57 (K): N 120.444 120.444 117.459 2.985 RESID 57 (K): HA 4.564 4.564 4.799 -0.235 RESID 57 (K): CA 51.959 51.959 54.456 -2.497 RESID 57 (K): CB 32.188 32.188 34.591 -2.403 RESID 58 (F): N 121.824 121.824 119.117 2.707 RESID 58 (F): HA 4.771 4.771 5.412 -0.641 RESID 58 (F): CA 56.165 56.165 55.514 0.651 RESID 58 (F): CB 36.902 36.902 40.721 -3.819 RESID 59 (K): N 123.205 123.205 123.812 -0.607 RESID 59 (K): HA 4.451 4.451 4.786 -0.335 RESID 59 (K): CA 50.985 50.985 54.951 -3.966 RESID 59 (K): CB 29.791 29.791 34.070 -4.279 RESID 60 (E): N 122.647 122.647 118.627 4.020 RESID 60 (E): HA 4.260 4.260 4.570 -0.310 RESID 60 (E): CA 53.906 53.906 54.818 -0.912 RESID 60 (E): CB 27.663 27.663 30.895 -3.232 RESID 61 (N): N 119.907 119.907 117.453 2.454 RESID 61 (N): HA 4.845 4.845 5.184 -0.339 RESID 61 (N): CA 50.752 50.752 53.423 -2.671 RESID 61 (N): CB 36.023 36.023 40.130 -4.107 RESID 62 (T): N 113.271 113.271 112.527 0.744 RESID 62 (T): HA 4.308 4.308 4.442 -0.134 RESID 62 (T): CA 59.310 59.310 62.520 -3.210 RESID 62 (T): CB 66.813 66.813 69.287 -2.474 RESID 63 (S): N 116.521 116.521 114.646 1.875 RESID 63 (S): HA 4.650 4.650 4.673 -0.023 RESID 63 (S): CA 54.094 54.094 57.985 -3.891 RESID 63 (S): CB 61.617 61.617 64.604 -2.987 RESID 64 (Y): N 120.183 120.183 120.228 -0.045 RESID 64 (Y): HA 4.838 4.838 4.730 0.108 RESID 64 (Y): CA 56.403 56.403 59.483 -3.080 RESID 64 (Y): CB 36.569 36.569 39.831 -3.262 RESID 65 (K): N 115.195 115.195 115.670 -0.475 RESID 65 (K): HA 4.721 4.721 4.625 0.096 RESID 65 (K): CA 52.706 52.706 55.691 -2.985 RESID 65 (K): CB 31.820 31.820 33.460 -1.640 RESID 66 (E): N 117.231 117.231 120.143 -2.912 RESID 66 (E): HA 5.213 5.213 5.059 0.154 RESID 66 (E): CA 52.613 52.613 55.447 -2.834 RESID 66 (E): CB 30.793 30.793 32.906 -2.113 RESID 67 (F): N 121.532 121.532 123.095 -1.563 RESID 67 (F): HA 4.430 4.430 4.805 -0.375 RESID 67 (F): CA 56.269 56.269 57.385 -1.116 RESID 67 (F): CB 40.275 40.275 42.412 -2.137 RESID 68 (D): N 128.157 128.157 126.176 1.981 RESID 68 (D): HA 4.428 4.428 4.972 -0.544 RESID 68 (D): CA 49.556 49.556 51.932 -2.376 RESID 68 (D): CB 38.424 38.424 43.368 -4.944 RESID 69 (G): N 114.151 114.151 108.561 5.590 RESID 69 (G): CA 40.899 40.899 44.394 -3.495 RESID 70 (G): N 113.714 113.714 111.015 2.699 RESID 70 (G): CA 43.994 43.994 45.850 -1.856 RESID 71 (W): N 117.823 117.823 120.666 -2.843 RESID 71 (W): HA 4.808 4.808 4.534 0.274 RESID 71 (W): CA 52.777 52.777 56.405 -3.628 RESID 71 (W): CB 25.645 25.645 29.857 -4.212 RESID 72 (Y): N 114.204 114.204 120.373 -6.169 RESID 72 (Y): HA 5.125 5.125 5.162 -0.037 RESID 72 (Y): CA 51.435 51.435 56.688 -5.253 RESID 72 (Y): CB 38.620 38.620 40.656 -2.036 RESID 73 (L): N 121.469 121.469 127.838 -6.369 RESID 73 (L): HA 4.767 4.767 4.778 -0.011 RESID 73 (L): CA 51.332 51.332 53.858 -2.526 RESID 73 (L): CB 43.403 43.403 45.379 -1.976 RESID 74 (V): N 124.558 124.558 126.080 -1.522 RESID 74 (V): HA 4.783 4.783 4.367 0.416 RESID 74 (V): CA 57.812 57.812 61.478 -3.666 RESID 74 (V): CB 31.820 31.820 32.174 -0.354 RESID 75 (K): N 125.824 125.824 127.660 -1.836 RESID 75 (K): HA 5.110 5.110 4.973 0.137 RESID 75 (K): CA 52.804 52.804 55.226 -2.422 RESID 75 (K): CB 34.575 34.575 36.121 -1.546 RESID 76 (I): N 124.647 124.647 127.262 -2.615 RESID 76 (I): HA 5.078 5.078 4.404 0.674 RESID 76 (I): CA 57.367 57.367 61.419 -4.052 RESID 76 (I): CB 37.593 37.593 38.052 -0.459 RESID 77 (E): N 128.081 128.081 128.770 -0.689 RESID 77 (E): HA 4.444 4.444 4.602 -0.158 RESID 77 (E): CA 52.471 52.471 55.111 -2.640 RESID 77 (E): CB 29.914 29.914 32.303 -2.389 RESID 78 (D): N 126.158 126.158 126.213 -0.055 RESID 78 (D): HA 4.100 4.100 4.194 -0.094 RESID 78 (D): CA 54.063 54.063 57.125 -3.062 RESID 78 (D): CB 36.738 36.738 40.405 -3.667 RESID 79 (N): N 118.653 118.653 117.032 1.621 RESID 79 (N): HA 4.646 4.646 4.874 -0.228 RESID 79 (N): CA 51.209 51.209 53.081 -1.872 RESID 79 (N): CB 35.350 35.350 40.550 -5.200 RESID 80 (E): N 120.378 120.378 122.076 -1.698 RESID 80 (E): HA 5.509 5.509 5.236 0.273 RESID 80 (E): CA 52.860 52.860 55.225 -2.365 RESID 80 (E): CB 29.673 29.673 30.790 -1.117 RESID 81 (L): N 125.771 125.771 129.696 -3.925 RESID 81 (L): HA 4.966 4.966 4.570 0.396 RESID 81 (L): CA 51.014 51.014 55.809 -4.795 RESID 81 (L): CB 42.550 42.550 42.817 -0.267 RESID 82 (K): N 128.076 128.076 127.337 0.739 RESID 82 (K): HA 5.245 5.245 5.549 -0.304 RESID 82 (K): CA 52.332 52.332 54.587 -2.255 RESID 82 (K): CB 32.179 32.179 36.205 -4.026 RESID 83 (V): N 124.216 124.216 118.281 5.935 RESID 83 (V): HA 4.908 4.908 5.084 -0.176 RESID 83 (V): CA 58.380 58.380 58.890 -0.510 RESID 83 (V): CB 32.168 32.168 34.882 -2.714 RESID 84 (I): N 129.084 129.084 124.137 4.947 RESID 84 (I): HA 4.530 4.530 4.787 -0.257 RESID 84 (I): CA 58.406 58.406 59.993 -1.587 RESID 84 (I): CB 38.166 38.166 41.353 -3.187 RESID 85 (I): N 127.360 127.360 124.911 2.449 RESID 85 (I): HA 4.585 4.585 5.000 -0.415 RESID 85 (I): CA 58.460 58.460 59.589 -1.129 RESID 85 (I): CB 38.498 38.498 40.117 -1.619 RESID 86 (N): N 128.337 128.337 124.488 3.849 RESID 86 (N): HA 4.766 4.766 4.930 -0.164 RESID 86 (N): CA 50.182 50.182 53.126 -2.944 RESID 86 (N): CB 36.891 36.891 40.163 -3.272 RESID 87 (R): N 119.368 119.368 119.620 -0.252 RESID 87 (R): HA 3.991 3.991 4.217 -0.226 RESID 87 (R): CA 54.198 54.198 56.981 -2.783 RESID 87 (R): CB 28.403 28.403 30.570 -2.167 RESID 88 (N): N 125.082 125.082 123.233 1.849 RESID 88 (N): HA 4.725 4.725 4.675 0.050 RESID 88 (N): CA 49.103 49.103 52.737 -3.634 RESID 88 (N): CB 34.757 34.757 39.717 -4.960 RESID 89 (E): N 125.309 125.309 120.910 4.399 RESID 89 (E): HA 4.358 4.358 4.318 0.040 RESID 89 (E): CA 53.013 53.013 56.357 -3.344 RESID 89 (E): CB 27.084 27.084 29.898 -2.814 RESID 90 (T): N 112.516 112.516 111.704 0.812 RESID 90 (T): HA 4.534 4.534 4.581 -0.047 RESID 90 (T): CA 58.161 58.161 60.042 -1.881 RESID 90 (T): CB 68.409 68.409 71.944 -3.535 RESID 91 (N): N 116.717 116.717 119.876 -3.159 RESID 91 (N): HA 4.707 4.707 4.805 -0.098 RESID 91 (N): CA 49.796 49.796 53.885 -4.089 RESID 91 (N): CB 35.474 35.474 38.214 -2.740 RESID 92 (A): N 122.025 122.025 121.942 0.083 RESID 92 (A): HA 4.636 4.636 4.568 0.068 RESID 92 (A): CA 48.049 48.049 50.278 -2.229 RESID 92 (A): CB 19.716 19.716 20.272 -0.556 RESID 93 (S): N 115.895 115.895 120.173 -4.278 RESID 93 (S): HA 4.536 4.536 4.615 -0.079 RESID 93 (S): CA 54.865 54.865 58.434 -3.569 RESID 93 (S): CB 61.292 61.292 64.240 -2.948 RESID 94 (R): N 119.529 119.529 118.487 1.042 RESID 94 (R): HA 4.914 4.914 4.820 0.094 RESID 94 (R): CA 52.096 52.096 54.577 -2.481 RESID 94 (R): CB 29.512 29.512 33.198 -3.686 RESID 95 (S): N 114.542 114.542 113.374 1.168 RESID 95 (S): HA 5.926 5.926 4.966 0.960 RESID 95 (S): CA 54.219 54.219 57.291 -3.072 RESID 95 (S): CB 65.271 65.271 65.987 -0.716 RESID 96 (F): N 117.183 117.183 118.486 -1.303 RESID 96 (F): HA 5.338 5.338 5.194 0.144 RESID 96 (F): CA 54.480 54.480 56.643 -2.163 RESID 96 (F): CB 38.868 38.868 43.664 -4.796 RESID 97 (T): N 115.263 115.263 117.758 -2.495 RESID 97 (T): HA 5.250 5.250 5.246 0.004 RESID 97 (T): CA 58.178 58.178 61.898 -3.720 RESID 97 (T): CB 69.068 69.068 71.924 -2.856 RESID 98 (V): N 125.442 125.442 119.927 5.515 RESID 98 (V): HA 4.857 4.857 4.963 -0.106 RESID 98 (V): CA 57.409 57.409 59.532 -2.123 RESID 98 (V): CB 32.929 32.929 34.263 -1.334 RESID 99 (C): N 127.111 127.111 125.149 1.962 RESID 99 (C): HA 5.346 5.346 5.076 0.270 RESID 99 (C): CA 53.951 53.951 56.613 -2.662 RESID 99 (C): CB 25.942 25.942 30.527 -4.585 RESID 100 (V): N 120.146 120.146 122.353 -2.207 RESID 100 (V): HA 5.383 5.383 5.293 0.090 RESID 100 (V): CA 55.713 55.713 59.367 -3.654 RESID 100 (V): CB 32.643 32.643 34.004 -1.361 RESID 101 (E): N 118.807 118.807 117.385 1.422 RESID 101 (E): HA 4.752 4.752 4.646 0.106 RESID 101 (E): CA 51.435 51.435 53.753 -2.318 RESID 101 (E): CB 31.721 31.721 32.868 -1.147 RESID 102 (A): N 124.088 124.088 123.479 0.609 RESID 102 (A): HA 3.857 3.857 4.729 -0.873 RESID 102 (A): CA 47.878 47.878 50.432 -2.554 RESID 102 (A): CB 18.025 18.025 18.983 -0.958 RESID 103 (G): N 111.186 111.186 108.961 2.225 RESID 103 (G): CA 44.643 44.643 46.278 -1.635 RESID 104 (N): N 123.092 123.092 119.844 3.248 RESID 104 (N): HA 4.672 4.672 4.777 -0.105 RESID 104 (N): CA 50.696 50.696 52.600 -1.904 RESID 104 (N): CB 36.407 36.407 40.358 -3.951 RESID 105 (A): N 122.653 122.653 120.568 2.085 RESID 105 (A): HA 4.431 4.431 4.335 0.096 RESID 105 (A): CA 48.668 48.668 51.636 -2.968 RESID 105 (A): CB 18.936 18.936 20.723 -1.787 RESID 106 (F): N 116.011 116.011 116.981 -0.970 RESID 106 (F): HA 5.417 5.417 4.858 0.559 RESID 106 (F): CA 53.558 53.558 57.225 -3.667 RESID 106 (F): CB 40.484 40.484 42.416 -1.932 RESID 107 (D): N 121.992 121.992 123.331 -1.339 RESID 107 (D): HA 4.594 4.594 4.697 -0.103 RESID 107 (D): CA 50.524 50.524 53.423 -2.899 RESID 107 (D): CB 43.091 43.091 44.310 -1.220 RESID 108 (E): N 119.354 119.354 123.382 -4.028 RESID 108 (E): HA 5.009 5.009 4.585 0.424 RESID 108 (E): CA 51.988 51.988 54.636 -2.648 RESID 108 (E): CB 31.317 31.317 32.508 -1.191 RESID 109 (F): N 122.098 122.098 124.905 -2.807 RESID 109 (F): HA 4.958 4.958 4.838 0.120 RESID 109 (F): CA 52.787 52.787 55.196 -2.409 RESID 109 (F): CB 40.443 40.443 39.890 0.553 RESID 110 (K): N 124.500 124.500 125.349 -0.849 RESID 110 (K): HA 4.692 4.692 4.547 0.145 RESID 110 (K): CA 51.891 51.891 55.397 -3.506 RESID 110 (K): CB 33.012 33.012 32.086 0.926 RESID 111 (F): N 125.010 125.010 125.151 -0.141 RESID 111 (F): HA 4.754 4.754 5.232 -0.478 RESID 111 (F): CA 58.184 58.184 58.047 0.137 RESID 111 (F): CB 38.380 38.380 41.063 -2.683 RESID 112 (V): N 122.957 122.957 122.279 0.678 RESID 112 (V): HA 4.440 4.440 4.638 -0.198 RESID 112 (V): CA 58.256 58.256 61.758 -3.502 RESID 112 (V): CB 31.093 31.093 33.831 -2.738 RESID 113 (Q): N 130.864 130.864 127.496 3.368 RESID 113 (Q): HA 5.319 5.319 4.697 0.622 RESID 113 (Q): CA 51.119 51.119 54.622 -3.503 RESID 113 (Q): CB 28.164 28.164 30.877 -2.713 RESID 114 (D): N 126.272 126.272 128.284 -2.012 RESID 114 (D): HA 4.327 4.327 4.502 -0.175 RESID 114 (D): CA 51.773 51.773 55.354 -3.581 RESID 114 (D): CB 39.855 39.855 42.192 -2.337 RESID 115 (A): N 120.134 120.134 121.808 -1.674 RESID 115 (A): HA 3.699 3.699 4.378 -0.679 RESID 115 (A): CA 48.901 48.901 51.917 -3.017 RESID 115 (A): CB 17.751 17.751 19.699 -1.948 RESID 116 (A): N 121.377 121.377 124.362 -2.985 RESID 116 (A): HA 3.953 3.953 4.302 -0.349 RESID 116 (A): CA 49.988 49.988 52.403 -2.415 RESID 116 (A): CB 16.200 16.200 19.757 -3.557 RESID 117 (K): N 121.536 121.536 123.914 -2.378 RESID 117 (K): HA 4.139 4.139 4.487 -0.348 RESID 117 (K): CA 53.646 53.646 55.462 -1.816 RESID 117 (K): CB 30.579 30.579 31.541 -0.962 N HA C CA CB H RESID 6 (D): 0.889 -0.278 ----- -2.487 -2.067 ----- RESID 7 (P): ----- -0.054 ----- -3.307 -2.858 ----- RESID 8 (D): 2.858 -0.153 ----- -2.065 -3.001 ----- RESID 9 (G): 0.666 ----- ----- -1.839 ----- ----- RESID 10 (L): 2.070 -0.197 ----- -1.834 -2.941 ----- RESID 11 (A): 1.783 -0.119 ----- -2.482 -2.369 ----- RESID 12 (D): -0.616 -0.327 ----- -1.825 -5.054 ----- RESID 13 (P): ----- -0.241 ----- -2.863 -3.317 ----- RESID 14 (M): 0.085 -0.651 ----- 0.157 -0.709 ----- RESID 15 (K): -0.532 0.204 ----- -4.994 -0.668 ----- RESID 16 (W): 0.128 -0.109 ----- -2.951 -3.278 ----- RESID 17 (S): 4.571 -0.256 ----- -2.462 -3.702 ----- RESID 18 (K): -1.633 0.071 ----- -2.367 -1.724 ----- RESID 19 (V): -4.033 -0.240 ----- -2.177 -3.260 ----- RESID 20 (P): ----- -0.192 ----- -2.720 -2.775 ----- RESID 21 (S): 1.971 -0.216 ----- -2.316 -2.793 ----- RESID 22 (G): -1.065 ----- ----- -2.401 ----- ----- RESID 23 (L): 0.701 -0.337 ----- -1.704 -2.494 ----- RESID 24 (K): 1.927 0.024 ----- -2.019 -0.864 ----- RESID 25 (N): 4.908 -0.088 ----- -2.377 -3.455 ----- RESID 26 (G): 0.709 ----- ----- -1.244 ----- ----- RESID 27 (E): -3.126 0.412 ----- -4.464 -0.068 ----- RESID 28 (L): 0.131 -0.109 ----- -2.455 1.524 ----- RESID 29 (K): 2.023 0.447 ----- -3.770 -3.103 ----- RESID 30 (V): 4.248 -0.293 ----- -2.032 -3.528 ----- RESID 31 (E): 1.662 -0.376 ----- -0.481 -3.770 ----- RESID 32 (A): 6.004 -0.150 ----- -1.233 -3.183 ----- RESID 33 (E): -2.260 -0.364 ----- -0.157 -3.502 ----- RESID 34 (G): -1.808 ----- ----- -4.054 ----- ----- RESID 35 (G): 0.874 ----- ----- -2.381 ----- ----- RESID 36 (S): 1.373 0.032 ----- -2.919 -3.229 ----- RESID 37 (S): -1.330 -0.068 ----- -2.233 -2.686 ----- RESID 38 (L): 0.898 0.152 ----- -2.807 -2.163 ----- RESID 39 (F): -1.195 -0.055 ----- -3.367 -0.463 ----- RESID 40 (A): -1.300 0.634 ----- -2.304 0.001 ----- RESID 41 (C): 0.429 0.277 ----- -3.090 -2.404 ----- RESID 42 (K): 1.598 -0.106 ----- -2.113 -0.861 ----- RESID 43 (N): -2.313 -0.074 ----- -3.231 -5.738 ----- RESID 44 (Y): 1.034 -0.009 ----- -1.886 -4.446 ----- RESID 45 (K): -2.664 -0.666 ----- -1.814 -2.440 ----- RESID 46 (S): -5.690 -0.288 ----- -4.575 -1.923 ----- RESID 47 (F): -2.177 -0.619 ----- -3.276 -5.347 ----- RESID 48 (W): -0.837 0.101 ----- -1.662 -1.260 ----- RESID 49 (I): -2.146 -0.293 ----- -0.333 0.724 ----- RESID 50 (S): -0.195 -0.056 ----- -4.210 -0.360 ----- RESID 51 (S): -4.820 -0.022 ----- -1.431 -3.283 ----- RESID 52 (V): -0.466 -0.088 ----- -0.272 -2.083 ----- RESID 53 (K): 0.108 0.027 ----- -3.097 -2.148 ----- RESID 54 (E): 0.898 1.024 ----- -2.553 -0.860 ----- RESID 55 (E): 9.208 -0.493 ----- -1.969 -5.573 ----- RESID 56 (G): -2.839 ----- ----- -2.214 ----- ----- RESID 57 (K): 2.985 -0.235 ----- -2.497 -2.403 ----- RESID 58 (F): 2.707 -0.641 ----- 0.651 -3.819 ----- RESID 59 (K): -0.607 -0.335 ----- -3.966 -4.279 ----- RESID 60 (E): 4.020 -0.310 ----- -0.912 -3.232 ----- RESID 61 (N): 2.454 -0.339 ----- -2.671 -4.107 ----- RESID 62 (T): 0.744 -0.134 ----- -3.210 -2.474 ----- RESID 63 (S): 1.875 -0.023 ----- -3.891 -2.987 ----- RESID 64 (Y): -0.045 0.108 ----- -3.080 -3.262 ----- RESID 65 (K): -0.475 0.096 ----- -2.985 -1.640 ----- RESID 66 (E): -2.912 0.154 ----- -2.834 -2.113 ----- RESID 67 (F): -1.563 -0.375 ----- -1.116 -2.137 ----- RESID 68 (D): 1.981 -0.544 ----- -2.376 -4.944 ----- RESID 69 (G): 5.590 ----- ----- -3.495 ----- ----- RESID 70 (G): 2.699 ----- ----- -1.856 ----- ----- RESID 71 (W): -2.843 0.274 ----- -3.628 -4.212 ----- RESID 72 (Y): -6.169 -0.037 ----- -5.253 -2.036 ----- RESID 73 (L): -6.369 -0.011 ----- -2.526 -1.976 ----- RESID 74 (V): -1.522 0.416 ----- -3.666 -0.354 ----- RESID 75 (K): -1.836 0.137 ----- -2.422 -1.546 ----- RESID 76 (I): -2.615 0.674 ----- -4.052 -0.459 ----- RESID 77 (E): -0.689 -0.158 ----- -2.640 -2.389 ----- RESID 78 (D): -0.055 -0.094 ----- -3.062 -3.667 ----- RESID 79 (N): 1.621 -0.228 ----- -1.872 -5.200 ----- RESID 80 (E): -1.698 0.273 ----- -2.365 -1.117 ----- RESID 81 (L): -3.925 0.396 ----- -4.795 -0.267 ----- RESID 82 (K): 0.739 -0.304 ----- -2.255 -4.026 ----- RESID 83 (V): 5.935 -0.176 ----- -0.510 -2.714 ----- RESID 84 (I): 4.947 -0.257 ----- -1.587 -3.187 ----- RESID 85 (I): 2.449 -0.415 ----- -1.129 -1.619 ----- RESID 86 (N): 3.849 -0.164 ----- -2.944 -3.272 ----- RESID 87 (R): -0.252 -0.226 ----- -2.783 -2.167 ----- RESID 88 (N): 1.849 0.050 ----- -3.634 -4.960 ----- RESID 89 (E): 4.399 0.040 ----- -3.344 -2.814 ----- RESID 90 (T): 0.812 -0.047 ----- -1.881 -3.535 ----- RESID 91 (N): -3.159 -0.098 ----- -4.089 -2.740 ----- RESID 92 (A): 0.083 0.068 ----- -2.229 -0.556 ----- RESID 93 (S): -4.278 -0.079 ----- -3.569 -2.948 ----- RESID 94 (R): 1.042 0.094 ----- -2.481 -3.686 ----- RESID 95 (S): 1.168 0.960 ----- -3.072 -0.716 ----- RESID 96 (F): -1.303 0.144 ----- -2.163 -4.796 ----- RESID 97 (T): -2.495 0.004 ----- -3.720 -2.856 ----- RESID 98 (V): 5.515 -0.106 ----- -2.123 -1.334 ----- RESID 99 (C): 1.962 0.270 ----- -2.662 -4.585 ----- RESID 100 (V): -2.207 0.090 ----- -3.654 -1.361 ----- RESID 101 (E): 1.422 0.106 ----- -2.318 -1.147 ----- RESID 102 (A): 0.609 -0.873 ----- -2.554 -0.958 ----- RESID 103 (G): 2.225 ----- ----- -1.635 ----- ----- RESID 104 (N): 3.248 -0.105 ----- -1.904 -3.951 ----- RESID 105 (A): 2.085 0.096 ----- -2.968 -1.787 ----- RESID 106 (F): -0.970 0.559 ----- -3.667 -1.932 ----- RESID 107 (D): -1.339 -0.103 ----- -2.899 -1.220 ----- RESID 108 (E): -4.028 0.424 ----- -2.648 -1.191 ----- RESID 109 (F): -2.807 0.120 ----- -2.409 0.553 ----- RESID 110 (K): -0.849 0.145 ----- -3.506 0.926 ----- RESID 111 (F): -0.141 -0.478 ----- 0.137 -2.683 ----- RESID 112 (V): 0.678 -0.198 ----- -3.502 -2.738 ----- RESID 113 (Q): 3.368 0.622 ----- -3.503 -2.713 ----- RESID 114 (D): -2.012 -0.175 ----- -3.581 -2.337 ----- RESID 115 (A): -1.674 -0.679 ----- -3.017 -1.948 ----- RESID 116 (A): -2.985 -0.349 ----- -2.415 -3.557 ----- RESID 117 (K): -2.378 -0.348 ----- -1.816 -0.962 ----- DATA CS_STAT_INFO N RMS: 2.764 ppm Count: 110 Average Difference: -0.195 +/- 2.770 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 112 Average Difference: 0.085 +/- 0.424 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.768 ppm Count: 113 Average Difference: 2.549 +/- 1.085 ppm DATA CS_STAT_INFO CB RMS: 2.859 ppm Count: 104 Average Difference: 2.448 +/- 1.484 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.267 116.267 115.029 1.238 RESID 5 (S): HA 4.349 4.349 4.705 -0.356 RESID 5 (S): CA 55.478 55.478 57.588 -2.110 RESID 5 (S): CB 61.191 61.191 63.995 -2.804 RESID 6 (D): N 123.039 123.039 124.495 -1.456 RESID 6 (D): HA 4.827 4.827 4.887 -0.060 RESID 6 (D): CA 49.671 49.671 51.884 -2.213 RESID 6 (D): CB 38.656 38.656 41.512 -2.856 RESID 7 (P): HA 4.317 4.317 4.344 -0.027 RESID 7 (P): CA 61.147 61.147 64.315 -3.168 RESID 7 (P): CB 29.478 29.478 32.086 -2.608 RESID 8 (D): N 119.159 119.159 119.300 -0.141 RESID 8 (D): HA 4.565 4.565 4.778 -0.213 RESID 8 (D): CA 51.860 51.860 54.432 -2.572 RESID 8 (D): CB 38.725 38.725 40.205 -1.480 RESID 9 (G): N 108.837 108.837 108.881 -0.044 RESID 9 (G): CA 43.136 43.136 45.635 -2.499 RESID 10 (L): N 121.571 121.571 118.584 2.987 RESID 10 (L): HA 4.267 4.267 4.845 -0.578 RESID 10 (L): CA 52.391 52.391 54.137 -1.746 RESID 10 (L): CB 39.863 39.863 42.301 -2.438 RESID 11 (A): N 125.169 125.169 122.076 3.093 RESID 11 (A): HA 4.336 4.336 4.575 -0.239 RESID 11 (A): CA 48.984 48.984 51.352 -2.368 RESID 11 (A): CB 17.182 17.182 19.512 -2.330 RESID 12 (D): N 122.672 122.672 124.800 -2.128 RESID 12 (D): HA 4.736 4.736 4.804 -0.068 RESID 12 (D): CA 49.702 49.702 52.463 -2.761 RESID 12 (D): CB 37.831 37.831 41.486 -3.655 RESID 13 (P): HA 4.304 4.304 4.557 -0.253 RESID 13 (P): CA 59.600 59.600 62.165 -2.565 RESID 13 (P): CB 29.516 29.516 32.743 -3.227 RESID 14 (M): N 120.151 120.151 119.415 0.736 RESID 14 (M): HA 3.780 3.780 4.434 -0.654 RESID 14 (M): CA 55.822 55.822 55.383 0.439 RESID 14 (M): CB 30.909 30.909 32.330 -1.421 RESID 15 (K): N 123.897 123.897 123.699 0.198 RESID 15 (K): HA 4.457 4.457 4.401 0.056 RESID 15 (K): CA 51.407 51.407 56.085 -4.678 RESID 15 (K): CB 32.453 32.453 33.234 -0.781 RESID 16 (W): N 125.776 125.776 123.116 2.660 RESID 16 (W): HA 5.075 5.075 5.254 -0.179 RESID 16 (W): CA 53.652 53.652 56.694 -3.042 RESID 16 (W): CB 28.000 28.000 32.624 -4.625 RESID 17 (S): N 120.772 120.772 115.620 5.152 RESID 17 (S): HA 4.403 4.403 4.591 -0.188 RESID 17 (S): CA 56.167 56.167 58.738 -2.571 RESID 17 (S): CB 60.833 60.833 64.600 -3.768 RESID 18 (K): N 121.096 121.096 122.162 -1.066 RESID 18 (K): HA 4.718 4.718 4.557 0.161 RESID 18 (K): CA 53.735 53.735 55.173 -1.438 RESID 18 (K): CB 32.917 32.917 34.392 -1.475 RESID 19 (V): N 116.358 116.358 118.631 -2.273 RESID 19 (V): HA 4.423 4.423 4.518 -0.095 RESID 19 (V): CA 55.230 55.230 57.812 -2.582 RESID 19 (V): CB 31.026 31.026 34.079 -3.053 RESID 20 (P): HA 4.303 4.303 4.356 -0.053 RESID 20 (P): CA 59.770 59.770 62.730 -2.960 RESID 20 (P): CB 29.553 29.553 32.173 -2.620 RESID 21 (S): N 118.882 118.882 119.080 -0.198 RESID 21 (S): HA 4.084 4.084 4.118 -0.034 RESID 21 (S): CA 57.657 57.657 59.264 -1.607 RESID 21 (S): CB 60.173 60.173 62.986 -2.813 RESID 22 (G): N 109.523 109.523 107.694 1.829 RESID 22 (G): CA 42.404 42.404 44.644 -2.240 RESID 23 (L): N 123.003 123.003 121.012 1.991 RESID 23 (L): HA 4.034 4.034 4.311 -0.277 RESID 23 (L): CA 53.603 53.603 55.517 -1.914 RESID 23 (L): CB 40.071 40.071 42.525 -2.454 RESID 24 (K): N 129.004 129.004 127.487 1.517 RESID 24 (K): HA 4.510 4.510 4.520 -0.010 RESID 24 (K): CA 53.237 53.237 54.689 -1.452 RESID 24 (K): CB 32.161 32.161 33.948 -1.787 RESID 25 (N): N 126.336 126.336 123.066 3.270 RESID 25 (N): HA 4.324 4.324 4.419 -0.095 RESID 25 (N): CA 51.620 51.620 54.122 -2.502 RESID 25 (N): CB 34.985 34.985 38.096 -3.111 RESID 26 (G): N 103.076 103.076 103.311 -0.235 RESID 26 (G): CA 43.549 43.549 44.885 -1.336 RESID 27 (E): N 120.878 120.878 122.446 -1.568 RESID 27 (E): HA 5.202 5.202 4.927 0.275 RESID 27 (E): CA 51.233 51.233 55.179 -3.946 RESID 27 (E): CB 30.761 30.761 31.352 -0.591 RESID 28 (L): N 128.583 128.583 127.189 1.394 RESID 28 (L): HA 4.555 4.555 4.495 0.060 RESID 28 (L): CA 50.324 50.324 53.032 -2.708 RESID 28 (L): CB 43.517 43.517 42.070 1.447 RESID 29 (K): N 127.554 127.554 126.354 1.200 RESID 29 (K): HA 4.901 4.901 4.843 0.058 RESID 29 (K): CA 52.839 52.839 55.227 -2.388 RESID 29 (K): CB 29.523 29.523 32.750 -3.227 RESID 30 (V): N 127.915 127.915 124.361 3.554 RESID 30 (V): HA 4.184 4.184 4.574 -0.390 RESID 30 (V): CA 58.308 58.308 59.893 -1.585 RESID 30 (V): CB 32.270 32.270 35.891 -3.621 RESID 31 (E): N 125.151 125.151 120.790 4.361 RESID 31 (E): HA 4.361 4.361 4.707 -0.346 RESID 31 (E): CA 54.100 54.100 54.157 -0.057 RESID 31 (E): CB 27.703 27.703 31.721 -4.018 RESID 32 (A): N 126.271 126.271 123.161 3.110 RESID 32 (A): HA 4.016 4.016 4.353 -0.337 RESID 32 (A): CA 53.127 53.127 52.651 0.476 RESID 32 (A): CB 15.266 15.266 17.289 -2.023 RESID 33 (E): N 113.076 113.076 116.859 -3.783 RESID 33 (E): HA 3.965 3.965 4.481 -0.516 RESID 33 (E): CA 55.985 55.985 55.736 0.249 RESID 33 (E): CB 26.929 26.929 32.728 -5.799 RESID 34 (G): N 104.905 104.905 109.652 -4.747 RESID 34 (G): CA 40.707 40.707 45.469 -4.762 RESID 35 (G): N 105.946 105.946 107.255 -1.309 RESID 35 (G): CA 42.988 42.988 44.398 -1.410 RESID 36 (S): N 116.044 116.044 117.369 -1.325 RESID 36 (S): HA 5.539 5.539 4.988 0.551 RESID 36 (S): CA 54.323 54.323 58.281 -3.958 RESID 36 (S): CB 62.808 62.808 64.411 -1.603 RESID 37 (S): N 119.501 119.501 115.038 4.463 RESID 37 (S): HA 4.712 4.712 4.746 -0.034 RESID 37 (S): CA 55.548 55.548 57.586 -2.038 RESID 37 (S): CB 63.943 63.943 65.811 -1.868 RESID 38 (L): N 125.962 125.962 122.029 3.933 RESID 38 (L): HA 5.253 5.253 4.576 0.677 RESID 38 (L): CA 51.782 51.782 55.250 -3.468 RESID 38 (L): CB 42.834 42.834 45.652 -2.818 RESID 39 (F): N 124.707 124.707 124.633 0.074 RESID 39 (F): HA 5.139 5.139 5.212 -0.073 RESID 39 (F): CA 52.131 52.131 55.901 -3.770 RESID 39 (F): CB 38.952 38.952 40.704 -1.752 RESID 40 (A): N 124.994 124.994 126.900 -1.906 RESID 40 (A): HA 5.635 5.635 5.199 0.436 RESID 40 (A): CA 48.301 48.301 50.239 -1.938 RESID 40 (A): CB 19.446 19.446 19.902 -0.456 RESID 41 (C): N 125.757 125.757 125.589 0.168 RESID 41 (C): HA 4.146 4.146 4.201 -0.055 RESID 41 (C): CA 56.465 56.465 58.851 -2.386 RESID 41 (C): CB 25.973 25.973 28.614 -2.641 RESID 42 (K): N 129.019 129.019 127.075 1.944 RESID 42 (K): HA 4.260 4.260 4.317 -0.057 RESID 42 (K): CA 54.851 54.851 57.503 -2.652 RESID 42 (K): CB 32.107 32.107 32.712 -0.605 RESID 43 (N): N 113.240 113.240 116.823 -3.583 RESID 43 (N): HA 4.525 4.525 4.584 -0.059 RESID 43 (N): CA 50.235 50.235 53.693 -3.458 RESID 43 (N): CB 34.861 34.861 40.474 -5.613 RESID 44 (Y): N 119.335 119.335 118.911 0.424 RESID 44 (Y): HA 4.557 4.557 4.606 -0.049 RESID 44 (Y): CA 55.718 55.718 57.874 -2.156 RESID 44 (Y): CB 37.372 37.372 40.511 -3.139 RESID 45 (K): N 120.676 120.676 123.434 -2.758 RESID 45 (K): HA 4.036 4.036 4.751 -0.715 RESID 45 (K): CA 54.538 54.538 56.425 -1.887 RESID 45 (K): CB 30.233 30.233 32.526 -2.293 RESID 46 (S): N 108.797 108.797 115.277 -6.480 RESID 46 (S): HA 4.388 4.388 4.755 -0.367 RESID 46 (S): CA 53.664 53.664 58.549 -4.885 RESID 46 (S): CB 61.810 61.810 63.405 -1.595 RESID 47 (F): N 117.325 117.325 118.853 -1.528 RESID 47 (F): HA 4.642 4.642 5.315 -0.673 RESID 47 (F): CA 53.617 53.617 56.815 -3.198 RESID 47 (F): CB 37.101 37.101 41.817 -4.716 RESID 48 (W): N 117.090 117.090 117.310 -0.220 RESID 48 (W): HA 5.235 5.235 5.114 0.121 RESID 48 (W): CA 53.492 53.492 54.886 -1.394 RESID 48 (W): CB 29.895 29.895 31.157 -1.262 RESID 49 (I): N 119.682 119.682 119.849 -0.167 RESID 49 (I): HA 4.031 4.031 4.347 -0.316 RESID 49 (I): CA 60.473 60.473 60.289 0.184 RESID 49 (I): CB 36.436 36.436 38.014 -1.578 RESID 50 (S): N 124.071 124.071 122.302 1.769 RESID 50 (S): HA 4.708 4.708 4.631 0.077 RESID 50 (S): CA 56.110 56.110 58.377 -2.267 RESID 50 (S): CB 63.816 63.816 64.581 -0.764 RESID 51 (S): N 111.253 111.253 114.498 -3.245 RESID 51 (S): HA 4.557 4.557 4.766 -0.209 RESID 51 (S): CA 55.564 55.564 57.742 -2.178 RESID 51 (S): CB 62.821 62.821 65.775 -2.954 RESID 52 (V): N 121.147 121.147 121.529 -0.382 RESID 52 (V): HA 4.731 4.731 4.487 0.244 RESID 52 (V): CA 59.126 59.126 60.742 -1.616 RESID 52 (V): CB 32.500 32.500 35.657 -3.157 RESID 53 (K): N 126.128 126.128 125.037 1.091 RESID 53 (K): HA 5.007 5.007 4.638 0.369 RESID 53 (K): CA 51.723 51.723 54.481 -2.758 RESID 53 (K): CB 33.772 33.772 34.342 -0.570 RESID 54 (E): N 124.160 124.160 124.146 0.014 RESID 54 (E): HA 4.758 4.758 3.798 0.960 RESID 54 (E): CA 53.259 53.259 55.909 -2.650 RESID 54 (E): CB 31.059 31.059 30.804 0.255 RESID 55 (E): N 127.218 127.218 118.615 8.603 RESID 55 (E): HA 3.908 3.908 4.366 -0.458 RESID 55 (E): CA 54.546 54.546 56.245 -1.699 RESID 55 (E): CB 25.294 25.294 31.211 -5.917 RESID 56 (G): N 104.894 104.894 108.397 -3.503 RESID 56 (G): CA 42.881 42.881 46.352 -3.471 RESID 57 (K): N 120.444 120.444 116.544 3.900 RESID 57 (K): HA 4.564 4.564 4.810 -0.246 RESID 57 (K): CA 51.959 51.959 54.188 -2.229 RESID 57 (K): CB 32.188 32.188 35.044 -2.856 RESID 58 (F): N 121.824 121.824 119.325 2.499 RESID 58 (F): HA 4.771 4.771 5.439 -0.668 RESID 58 (F): CA 56.165 56.165 57.026 -0.861 RESID 58 (F): CB 36.902 36.902 40.843 -3.941 RESID 59 (K): N 123.205 123.205 120.128 3.077 RESID 59 (K): HA 4.451 4.451 4.786 -0.335 RESID 59 (K): CA 50.985 50.985 55.033 -4.048 RESID 59 (K): CB 29.791 29.791 34.879 -5.088 RESID 60 (E): N 122.647 122.647 120.170 2.477 RESID 60 (E): HA 4.260 4.260 4.344 -0.084 RESID 60 (E): CA 53.906 53.906 56.715 -2.809 RESID 60 (E): CB 27.663 27.663 30.403 -2.740 RESID 61 (N): N 119.907 119.907 120.292 -0.385 RESID 61 (N): HA 4.845 4.845 5.082 -0.237 RESID 61 (N): CA 50.752 50.752 53.242 -2.490 RESID 61 (N): CB 36.023 36.023 40.107 -4.084 RESID 62 (T): N 113.271 113.271 114.102 -0.831 RESID 62 (T): HA 4.308 4.308 4.538 -0.230 RESID 62 (T): CA 59.310 59.310 61.830 -2.520 RESID 62 (T): CB 66.813 66.813 69.280 -2.467 RESID 63 (S): N 116.521 116.521 116.962 -0.441 RESID 63 (S): HA 4.650 4.650 4.813 -0.163 RESID 63 (S): CA 54.094 54.094 58.016 -3.922 RESID 63 (S): CB 61.617 61.617 64.415 -2.798 RESID 64 (Y): N 120.183 120.183 126.965 -6.782 RESID 64 (Y): HA 4.838 4.838 4.577 0.261 RESID 64 (Y): CA 56.403 56.403 59.586 -3.183 RESID 64 (Y): CB 36.569 36.569 38.809 -2.240 RESID 65 (K): N 115.195 115.195 115.868 -0.673 RESID 65 (K): HA 4.721 4.721 4.509 0.212 RESID 65 (K): CA 52.706 52.706 55.810 -3.104 RESID 65 (K): CB 31.820 31.820 33.391 -1.571 RESID 66 (E): N 117.231 117.231 119.444 -2.213 RESID 66 (E): HA 5.213 5.213 5.207 0.006 RESID 66 (E): CA 52.613 52.613 54.818 -2.205 RESID 66 (E): CB 30.793 30.793 33.897 -3.104 RESID 67 (F): N 121.532 121.532 123.159 -1.627 RESID 67 (F): HA 4.430 4.430 4.908 -0.478 RESID 67 (F): CA 56.269 56.269 57.745 -1.476 RESID 67 (F): CB 40.275 40.275 42.091 -1.816 RESID 68 (D): N 128.157 128.157 127.169 0.988 RESID 68 (D): HA 4.428 4.428 4.970 -0.542 RESID 68 (D): CA 49.556 49.556 52.978 -3.422 RESID 68 (D): CB 38.424 38.424 41.437 -3.013 RESID 69 (G): N 114.151 114.151 109.887 4.264 RESID 69 (G): CA 40.899 40.899 44.769 -3.870 RESID 70 (G): N 113.714 113.714 110.323 3.391 RESID 70 (G): CA 43.994 43.994 45.580 -1.586 RESID 71 (W): N 117.823 117.823 121.186 -3.363 RESID 71 (W): HA 4.808 4.808 4.782 0.026 RESID 71 (W): CA 52.777 52.777 56.469 -3.692 RESID 71 (W): CB 25.645 25.645 29.988 -4.343 RESID 72 (Y): N 114.204 114.204 120.075 -5.871 RESID 72 (Y): HA 5.125 5.125 5.394 -0.269 RESID 72 (Y): CA 51.435 51.435 56.891 -5.455 RESID 72 (Y): CB 38.620 38.620 41.540 -2.920 RESID 73 (L): N 121.469 121.469 125.361 -3.892 RESID 73 (L): HA 4.767 4.767 4.896 -0.129 RESID 73 (L): CA 51.332 51.332 53.907 -2.575 RESID 73 (L): CB 43.403 43.403 45.980 -2.577 RESID 74 (V): N 124.558 124.558 126.000 -1.442 RESID 74 (V): HA 4.783 4.783 4.667 0.116 RESID 74 (V): CA 57.812 57.812 59.884 -2.072 RESID 74 (V): CB 31.820 31.820 32.886 -1.066 RESID 75 (K): N 125.824 125.824 125.963 -0.139 RESID 75 (K): HA 5.110 5.110 5.173 -0.063 RESID 75 (K): CA 52.804 52.804 55.115 -2.311 RESID 75 (K): CB 34.575 34.575 37.104 -2.529 RESID 76 (I): N 124.647 124.647 124.993 -0.346 RESID 76 (I): HA 5.078 5.078 4.422 0.656 RESID 76 (I): CA 57.367 57.367 60.765 -3.398 RESID 76 (I): CB 37.593 37.593 38.801 -1.208 RESID 77 (E): N 128.081 128.081 128.447 -0.366 RESID 77 (E): HA 4.444 4.444 4.653 -0.209 RESID 77 (E): CA 52.471 52.471 54.917 -2.446 RESID 77 (E): CB 29.914 29.914 32.376 -2.462 RESID 78 (D): N 126.158 126.158 125.942 0.216 RESID 78 (D): HA 4.100 4.100 4.254 -0.154 RESID 78 (D): CA 54.063 54.063 57.312 -3.249 RESID 78 (D): CB 36.738 36.738 40.467 -3.729 RESID 79 (N): N 118.653 118.653 116.777 1.876 RESID 79 (N): HA 4.646 4.646 5.098 -0.452 RESID 79 (N): CA 51.209 51.209 53.159 -1.950 RESID 79 (N): CB 35.350 35.350 40.632 -5.282 RESID 80 (E): N 120.378 120.378 122.484 -2.106 RESID 80 (E): HA 5.509 5.509 5.163 0.346 RESID 80 (E): CA 52.860 52.860 56.088 -3.228 RESID 80 (E): CB 29.673 29.673 31.233 -1.560 RESID 81 (L): N 125.771 125.771 128.527 -2.756 RESID 81 (L): HA 4.966 4.966 5.464 -0.498 RESID 81 (L): CA 51.014 51.014 53.561 -2.547 RESID 81 (L): CB 42.550 42.550 44.951 -2.401 RESID 82 (K): N 128.076 128.076 124.265 3.811 RESID 82 (K): HA 5.245 5.245 5.350 -0.105 RESID 82 (K): CA 52.332 52.332 54.707 -2.375 RESID 82 (K): CB 32.179 32.179 36.428 -4.249 RESID 83 (V): N 124.216 124.216 117.060 7.156 RESID 83 (V): HA 4.908 4.908 5.199 -0.291 RESID 83 (V): CA 58.380 58.380 58.973 -0.593 RESID 83 (V): CB 32.168 32.168 35.343 -3.175 RESID 84 (I): N 129.084 129.084 124.687 4.397 RESID 84 (I): HA 4.530 4.530 4.465 0.065 RESID 84 (I): CA 58.406 58.406 60.126 -1.720 RESID 84 (I): CB 38.166 38.166 41.191 -3.025 RESID 85 (I): N 127.360 127.360 124.725 2.635 RESID 85 (I): HA 4.585 4.585 4.759 -0.174 RESID 85 (I): CA 58.460 58.460 59.761 -1.300 RESID 85 (I): CB 38.498 38.498 40.259 -1.761 RESID 86 (N): N 128.337 128.337 126.474 1.863 RESID 86 (N): HA 4.766 4.766 4.763 0.003 RESID 86 (N): CA 50.182 50.182 53.670 -3.488 RESID 86 (N): CB 36.891 36.891 39.632 -2.741 RESID 87 (R): N 119.368 119.368 120.606 -1.238 RESID 87 (R): HA 3.991 3.991 4.151 -0.160 RESID 87 (R): CA 54.198 54.198 56.614 -2.416 RESID 87 (R): CB 28.403 28.403 30.860 -2.457 RESID 88 (N): N 125.082 125.082 123.253 1.829 RESID 88 (N): HA 4.725 4.725 4.641 0.084 RESID 88 (N): CA 49.103 49.103 53.100 -3.998 RESID 88 (N): CB 34.757 34.757 38.633 -3.877 RESID 89 (E): N 125.309 125.309 122.529 2.780 RESID 89 (E): HA 4.358 4.358 4.224 0.134 RESID 89 (E): CA 53.013 53.013 57.214 -4.201 RESID 89 (E): CB 27.084 27.084 29.869 -2.785 RESID 90 (T): N 112.516 112.516 111.611 0.905 RESID 90 (T): HA 4.534 4.534 4.319 0.215 RESID 90 (T): CA 58.161 58.161 60.405 -2.244 RESID 90 (T): CB 68.409 68.409 70.724 -2.315 RESID 91 (N): N 116.717 116.717 117.409 -0.692 RESID 91 (N): HA 4.707 4.707 4.665 0.042 RESID 91 (N): CA 49.796 49.796 53.679 -3.883 RESID 91 (N): CB 35.474 35.474 38.497 -3.023 RESID 92 (A): N 122.025 122.025 121.155 0.870 RESID 92 (A): HA 4.636 4.636 4.509 0.127 RESID 92 (A): CA 48.049 48.049 50.360 -2.311 RESID 92 (A): CB 19.716 19.716 20.934 -1.218 RESID 93 (S): N 115.895 115.895 117.500 -1.605 RESID 93 (S): HA 4.536 4.536 4.527 0.009 RESID 93 (S): CA 54.865 54.865 58.822 -3.957 RESID 93 (S): CB 61.292 61.292 64.462 -3.170 RESID 94 (R): N 119.529 119.529 118.354 1.175 RESID 94 (R): HA 4.914 4.914 4.721 0.193 RESID 94 (R): CA 52.096 52.096 54.776 -2.680 RESID 94 (R): CB 29.512 29.512 32.408 -2.896 RESID 95 (S): N 114.542 114.542 113.155 1.387 RESID 95 (S): HA 5.926 5.926 5.056 0.870 RESID 95 (S): CA 54.219 54.219 58.009 -3.790 RESID 95 (S): CB 65.271 65.271 65.826 -0.555 RESID 96 (F): N 117.183 117.183 119.860 -2.677 RESID 96 (F): HA 5.338 5.338 5.300 0.038 RESID 96 (F): CA 54.480 54.480 56.648 -2.168 RESID 96 (F): CB 38.868 38.868 43.372 -4.504 RESID 97 (T): N 115.263 115.263 116.564 -1.301 RESID 97 (T): HA 5.250 5.250 5.229 0.021 RESID 97 (T): CA 58.178 58.178 61.861 -3.683 RESID 97 (T): CB 69.068 69.068 72.275 -3.208 RESID 98 (V): N 125.442 125.442 118.309 7.133 RESID 98 (V): HA 4.857 4.857 4.617 0.240 RESID 98 (V): CA 57.409 57.409 60.196 -2.787 RESID 98 (V): CB 32.929 32.929 34.189 -1.260 RESID 99 (C): N 127.111 127.111 124.937 2.174 RESID 99 (C): HA 5.346 5.346 4.689 0.657 RESID 99 (C): CA 53.951 53.951 56.567 -2.616 RESID 99 (C): CB 25.942 25.942 29.969 -4.027 RESID 100 (V): N 120.146 120.146 123.355 -3.209 RESID 100 (V): HA 5.383 5.383 4.570 0.813 RESID 100 (V): CA 55.713 55.713 60.106 -4.393 RESID 100 (V): CB 32.643 32.643 34.074 -1.431 RESID 101 (E): N 118.807 118.807 128.088 -9.281 RESID 101 (E): HA 4.752 4.752 4.364 0.388 RESID 101 (E): CA 51.435 51.435 55.949 -4.514 RESID 101 (E): CB 31.721 31.721 31.060 0.661 RESID 102 (A): N 124.088 124.088 127.246 -3.158 RESID 102 (A): HA 3.857 3.857 4.842 -0.985 RESID 102 (A): CA 47.878 47.878 50.816 -2.938 RESID 102 (A): CB 18.025 18.025 19.657 -1.632 RESID 103 (G): N 111.186 111.186 112.902 -1.716 RESID 103 (G): CA 44.643 44.643 47.136 -2.493 RESID 104 (N): N 123.092 123.092 122.920 0.172 RESID 104 (N): HA 4.672 4.672 4.825 -0.153 RESID 104 (N): CA 50.696 50.696 52.986 -2.290 RESID 104 (N): CB 36.407 36.407 40.000 -3.593 RESID 105 (A): N 122.653 122.653 121.501 1.152 RESID 105 (A): HA 4.431 4.431 4.314 0.117 RESID 105 (A): CA 48.668 48.668 51.161 -2.493 RESID 105 (A): CB 18.936 18.936 20.861 -1.925 RESID 106 (F): N 116.011 116.011 114.816 1.195 RESID 106 (F): HA 5.417 5.417 5.282 0.135 RESID 106 (F): CA 53.558 53.558 56.002 -2.444 RESID 106 (F): CB 40.484 40.484 40.932 -0.448 RESID 107 (D): N 121.992 121.992 125.791 -3.799 RESID 107 (D): HA 4.594 4.594 4.565 0.029 RESID 107 (D): CA 50.524 50.524 53.087 -2.563 RESID 107 (D): CB 43.091 43.091 42.088 1.003 RESID 108 (E): N 119.354 119.354 123.733 -4.379 RESID 108 (E): HA 5.009 5.009 4.204 0.805 RESID 108 (E): CA 51.988 51.988 54.210 -2.222 RESID 108 (E): CB 31.317 31.317 31.538 -0.221 RESID 109 (F): N 122.098 122.098 118.679 3.419 RESID 109 (F): HA 4.958 4.958 4.691 0.267 RESID 109 (F): CA 52.787 52.787 56.537 -3.750 RESID 109 (F): CB 40.443 40.443 42.948 -2.505 RESID 110 (K): N 124.500 124.500 121.022 3.478 RESID 110 (K): HA 4.692 4.692 5.041 -0.349 RESID 110 (K): CA 51.891 51.891 55.212 -3.321 RESID 110 (K): CB 33.012 33.012 35.948 -2.936 RESID 111 (F): N 125.010 125.010 122.605 2.405 RESID 111 (F): HA 4.754 4.754 5.250 -0.496 RESID 111 (F): CA 58.184 58.184 57.107 1.077 RESID 111 (F): CB 38.380 38.380 43.242 -4.862 RESID 112 (V): N 122.957 122.957 123.396 -0.439 RESID 112 (V): HA 4.440 4.440 4.763 -0.323 RESID 112 (V): CA 58.256 58.256 59.952 -1.696 RESID 112 (V): CB 31.093 31.093 35.674 -4.581 RESID 113 (Q): N 130.864 130.864 128.453 2.411 RESID 113 (Q): HA 5.319 5.319 5.079 0.240 RESID 113 (Q): CA 51.119 51.119 53.305 -2.186 RESID 113 (Q): CB 28.164 28.164 32.949 -4.785 RESID 114 (D): N 126.272 126.272 125.544 0.728 RESID 114 (D): HA 4.327 4.327 4.640 -0.313 RESID 114 (D): CA 51.773 51.773 55.047 -3.274 RESID 114 (D): CB 39.855 39.855 42.358 -2.503 RESID 115 (A): N 120.134 120.134 122.042 -1.908 RESID 115 (A): HA 3.699 3.699 4.378 -0.679 RESID 115 (A): CA 48.901 48.901 51.884 -2.983 RESID 115 (A): CB 17.751 17.751 19.836 -2.085 RESID 116 (A): N 121.377 121.377 124.631 -3.254 RESID 116 (A): HA 3.953 3.953 4.265 -0.312 RESID 116 (A): CA 49.988 49.988 52.852 -2.864 RESID 116 (A): CB 16.200 16.200 19.605 -3.405 RESID 117 (K): N 121.536 121.536 122.459 -0.923 RESID 117 (K): HA 4.139 4.139 4.477 -0.338 RESID 117 (K): CA 53.646 53.646 55.689 -2.043 RESID 117 (K): CB 30.579 30.579 32.138 -1.559 N HA C CA CB H RESID 6 (D): -1.456 -0.060 ----- -2.213 -2.856 ----- RESID 7 (P): ----- -0.027 ----- -3.168 -2.608 ----- RESID 8 (D): -0.141 -0.213 ----- -2.572 -1.480 ----- RESID 9 (G): -0.044 ----- ----- -2.499 ----- ----- RESID 10 (L): 2.987 -0.578 ----- -1.746 -2.438 ----- RESID 11 (A): 3.093 -0.239 ----- -2.368 -2.330 ----- RESID 12 (D): -2.128 -0.068 ----- -2.761 -3.655 ----- RESID 13 (P): ----- -0.253 ----- -2.565 -3.227 ----- RESID 14 (M): 0.736 -0.654 ----- 0.439 -1.421 ----- RESID 15 (K): 0.198 0.056 ----- -4.678 -0.781 ----- RESID 16 (W): 2.660 -0.179 ----- -3.042 -4.625 ----- RESID 17 (S): 5.152 -0.188 ----- -2.571 -3.768 ----- RESID 18 (K): -1.066 0.161 ----- -1.438 -1.475 ----- RESID 19 (V): -2.273 -0.095 ----- -2.582 -3.053 ----- RESID 20 (P): ----- -0.053 ----- -2.960 -2.620 ----- RESID 21 (S): -0.198 -0.034 ----- -1.607 -2.813 ----- RESID 22 (G): 1.829 ----- ----- -2.240 ----- ----- RESID 23 (L): 1.991 -0.277 ----- -1.914 -2.454 ----- RESID 24 (K): 1.517 -0.010 ----- -1.452 -1.787 ----- RESID 25 (N): 3.270 -0.095 ----- -2.502 -3.111 ----- RESID 26 (G): -0.235 ----- ----- -1.336 ----- ----- RESID 27 (E): -1.568 0.275 ----- -3.946 -0.591 ----- RESID 28 (L): 1.394 0.060 ----- -2.708 1.447 ----- RESID 29 (K): 1.200 0.058 ----- -2.388 -3.227 ----- RESID 30 (V): 3.554 -0.390 ----- -1.585 -3.621 ----- RESID 31 (E): 4.361 -0.346 ----- -0.057 -4.018 ----- RESID 32 (A): 3.110 -0.337 ----- 0.476 -2.023 ----- RESID 33 (E): -3.783 -0.516 ----- 0.249 -5.799 ----- RESID 34 (G): -4.747 ----- ----- -4.762 ----- ----- RESID 35 (G): -1.309 ----- ----- -1.410 ----- ----- RESID 36 (S): -1.325 0.551 ----- -3.958 -1.603 ----- RESID 37 (S): 4.463 -0.034 ----- -2.038 -1.868 ----- RESID 38 (L): 3.933 0.677 ----- -3.468 -2.818 ----- RESID 39 (F): 0.074 -0.073 ----- -3.770 -1.752 ----- RESID 40 (A): -1.906 0.436 ----- -1.938 -0.456 ----- RESID 41 (C): 0.168 -0.055 ----- -2.386 -2.641 ----- RESID 42 (K): 1.944 -0.057 ----- -2.652 -0.605 ----- RESID 43 (N): -3.583 -0.059 ----- -3.458 -5.613 ----- RESID 44 (Y): 0.424 -0.049 ----- -2.156 -3.139 ----- RESID 45 (K): -2.758 -0.715 ----- -1.887 -2.293 ----- RESID 46 (S): -6.480 -0.367 ----- -4.885 -1.595 ----- RESID 47 (F): -1.528 -0.673 ----- -3.198 -4.716 ----- RESID 48 (W): -0.220 0.121 ----- -1.394 -1.262 ----- RESID 49 (I): -0.167 -0.316 ----- 0.184 -1.578 ----- RESID 50 (S): 1.769 0.077 ----- -2.267 -0.764 ----- RESID 51 (S): -3.245 -0.209 ----- -2.178 -2.954 ----- RESID 52 (V): -0.382 0.244 ----- -1.616 -3.157 ----- RESID 53 (K): 1.091 0.369 ----- -2.758 -0.570 ----- RESID 54 (E): 0.014 0.960 ----- -2.650 0.255 ----- RESID 55 (E): 8.603 -0.458 ----- -1.699 -5.917 ----- RESID 56 (G): -3.503 ----- ----- -3.471 ----- ----- RESID 57 (K): 3.900 -0.246 ----- -2.229 -2.856 ----- RESID 58 (F): 2.499 -0.668 ----- -0.861 -3.941 ----- RESID 59 (K): 3.077 -0.335 ----- -4.048 -5.088 ----- RESID 60 (E): 2.477 -0.084 ----- -2.809 -2.740 ----- RESID 61 (N): -0.385 -0.237 ----- -2.490 -4.084 ----- RESID 62 (T): -0.831 -0.230 ----- -2.520 -2.467 ----- RESID 63 (S): -0.441 -0.163 ----- -3.922 -2.798 ----- RESID 64 (Y): -6.782 0.261 ----- -3.183 -2.240 ----- RESID 65 (K): -0.673 0.212 ----- -3.104 -1.571 ----- RESID 66 (E): -2.213 0.006 ----- -2.205 -3.104 ----- RESID 67 (F): -1.627 -0.478 ----- -1.476 -1.816 ----- RESID 68 (D): 0.988 -0.542 ----- -3.422 -3.013 ----- RESID 69 (G): 4.264 ----- ----- -3.870 ----- ----- RESID 70 (G): 3.391 ----- ----- -1.586 ----- ----- RESID 71 (W): -3.363 0.026 ----- -3.692 -4.343 ----- RESID 72 (Y): -5.871 -0.269 ----- -5.455 -2.920 ----- RESID 73 (L): -3.892 -0.129 ----- -2.575 -2.577 ----- RESID 74 (V): -1.442 0.116 ----- -2.072 -1.066 ----- RESID 75 (K): -0.139 -0.063 ----- -2.311 -2.529 ----- RESID 76 (I): -0.346 0.656 ----- -3.398 -1.208 ----- RESID 77 (E): -0.366 -0.209 ----- -2.446 -2.462 ----- RESID 78 (D): 0.216 -0.154 ----- -3.249 -3.729 ----- RESID 79 (N): 1.876 -0.452 ----- -1.950 -5.282 ----- RESID 80 (E): -2.106 0.346 ----- -3.228 -1.560 ----- RESID 81 (L): -2.756 -0.498 ----- -2.547 -2.401 ----- RESID 82 (K): 3.811 -0.105 ----- -2.375 -4.249 ----- RESID 83 (V): 7.156 -0.291 ----- -0.593 -3.175 ----- RESID 84 (I): 4.397 0.065 ----- -1.720 -3.025 ----- RESID 85 (I): 2.635 -0.174 ----- -1.300 -1.761 ----- RESID 86 (N): 1.863 0.003 ----- -3.488 -2.741 ----- RESID 87 (R): -1.238 -0.160 ----- -2.416 -2.457 ----- RESID 88 (N): 1.829 0.084 ----- -3.998 -3.877 ----- RESID 89 (E): 2.780 0.134 ----- -4.201 -2.785 ----- RESID 90 (T): 0.905 0.215 ----- -2.244 -2.315 ----- RESID 91 (N): -0.692 0.042 ----- -3.883 -3.023 ----- RESID 92 (A): 0.870 0.127 ----- -2.311 -1.218 ----- RESID 93 (S): -1.605 0.009 ----- -3.957 -3.170 ----- RESID 94 (R): 1.175 0.193 ----- -2.680 -2.896 ----- RESID 95 (S): 1.387 0.870 ----- -3.790 -0.555 ----- RESID 96 (F): -2.677 0.038 ----- -2.168 -4.504 ----- RESID 97 (T): -1.301 0.021 ----- -3.683 -3.208 ----- RESID 98 (V): 7.133 0.240 ----- -2.787 -1.260 ----- RESID 99 (C): 2.174 0.657 ----- -2.616 -4.027 ----- RESID 100 (V): -3.209 0.813 ----- -4.393 -1.431 ----- RESID 101 (E): -9.281 0.388 ----- -4.514 0.661 ----- RESID 102 (A): -3.158 -0.985 ----- -2.938 -1.632 ----- RESID 103 (G): -1.716 ----- ----- -2.493 ----- ----- RESID 104 (N): 0.172 -0.153 ----- -2.290 -3.593 ----- RESID 105 (A): 1.152 0.117 ----- -2.493 -1.925 ----- RESID 106 (F): 1.195 0.135 ----- -2.444 -0.448 ----- RESID 107 (D): -3.799 0.029 ----- -2.563 1.003 ----- RESID 108 (E): -4.379 0.805 ----- -2.222 -0.221 ----- RESID 109 (F): 3.419 0.267 ----- -3.750 -2.505 ----- RESID 110 (K): 3.478 -0.349 ----- -3.321 -2.936 ----- RESID 111 (F): 2.405 -0.496 ----- 1.077 -4.862 ----- RESID 112 (V): -0.439 -0.323 ----- -1.696 -4.581 ----- RESID 113 (Q): 2.411 0.240 ----- -2.186 -4.785 ----- RESID 114 (D): 0.728 -0.313 ----- -3.274 -2.503 ----- RESID 115 (A): -1.908 -0.679 ----- -2.983 -2.085 ----- RESID 116 (A): -3.254 -0.312 ----- -2.864 -3.405 ----- RESID 117 (K): -0.923 -0.338 ----- -2.043 -1.559 ----- DATA CS_STAT_INFO N RMS: 2.959 ppm Count: 110 Average Difference: -0.179 +/- 2.967 ppm DATA CS_STAT_INFO HA RMS: 0.457 ppm Count: 112 Average Difference: 0.081 +/- 0.452 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.788 ppm Count: 113 Average Difference: 2.548 +/- 1.137 ppm DATA CS_STAT_INFO CB RMS: 2.916 ppm Count: 104 Average Difference: 2.548 +/- 1.424 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.267 116.267 116.301 -0.034 RESID 5 (S): HA 4.349 4.349 4.616 -0.267 RESID 5 (S): CA 55.478 55.478 57.495 -2.017 RESID 5 (S): CB 61.191 61.191 65.139 -3.949 RESID 6 (D): N 123.039 123.039 122.981 0.058 RESID 6 (D): HA 4.827 4.827 4.834 -0.007 RESID 6 (D): CA 49.671 49.671 52.578 -2.908 RESID 6 (D): CB 38.656 38.656 42.046 -3.390 RESID 7 (P): HA 4.317 4.317 4.456 -0.139 RESID 7 (P): CA 61.147 61.147 64.431 -3.284 RESID 7 (P): CB 29.478 29.478 32.002 -2.524 RESID 8 (D): N 119.159 119.159 117.147 2.012 RESID 8 (D): HA 4.565 4.565 4.829 -0.264 RESID 8 (D): CA 51.860 51.860 53.961 -2.100 RESID 8 (D): CB 38.725 38.725 42.289 -3.564 RESID 9 (G): N 108.837 108.837 109.551 -0.714 RESID 9 (G): CA 43.136 43.136 45.147 -2.011 RESID 10 (L): N 121.571 121.571 119.240 2.331 RESID 10 (L): HA 4.267 4.267 4.920 -0.653 RESID 10 (L): CA 52.391 52.391 53.447 -1.056 RESID 10 (L): CB 39.863 39.863 44.208 -4.345 RESID 11 (A): N 125.169 125.169 122.804 2.365 RESID 11 (A): HA 4.336 4.336 4.526 -0.190 RESID 11 (A): CA 48.984 48.984 51.599 -2.615 RESID 11 (A): CB 17.182 17.182 19.871 -2.689 RESID 12 (D): N 122.672 122.672 120.046 2.626 RESID 12 (D): HA 4.736 4.736 5.069 -0.333 RESID 12 (D): CA 49.702 49.702 52.204 -2.502 RESID 12 (D): CB 37.831 37.831 43.020 -5.189 RESID 13 (P): HA 4.304 4.304 4.498 -0.194 RESID 13 (P): CA 59.600 59.600 62.530 -2.930 RESID 13 (P): CB 29.516 29.516 33.281 -3.765 RESID 14 (M): N 120.151 120.151 116.262 3.889 RESID 14 (M): HA 3.780 3.780 4.698 -0.918 RESID 14 (M): CA 55.822 55.822 55.829 -0.007 RESID 14 (M): CB 30.909 30.909 32.798 -1.889 RESID 15 (K): N 123.897 123.897 122.926 0.971 RESID 15 (K): HA 4.457 4.457 4.693 -0.236 RESID 15 (K): CA 51.407 51.407 55.289 -3.882 RESID 15 (K): CB 32.453 32.453 34.243 -1.790 RESID 16 (W): N 125.776 125.776 127.380 -1.604 RESID 16 (W): HA 5.075 5.075 5.092 -0.017 RESID 16 (W): CA 53.652 53.652 57.146 -3.494 RESID 16 (W): CB 28.000 28.000 30.003 -2.003 RESID 17 (S): N 120.772 120.772 120.344 0.428 RESID 17 (S): HA 4.403 4.403 4.557 -0.154 RESID 17 (S): CA 56.167 56.167 58.970 -2.803 RESID 17 (S): CB 60.833 60.833 63.525 -2.692 RESID 18 (K): N 121.096 121.096 121.473 -0.377 RESID 18 (K): HA 4.718 4.718 4.599 0.119 RESID 18 (K): CA 53.735 53.735 55.929 -2.194 RESID 18 (K): CB 32.917 32.917 35.192 -2.275 RESID 19 (V): N 116.358 116.358 119.830 -3.472 RESID 19 (V): HA 4.423 4.423 4.378 0.045 RESID 19 (V): CA 55.230 55.230 57.174 -1.944 RESID 19 (V): CB 31.026 31.026 34.336 -3.310 RESID 20 (P): HA 4.303 4.303 4.353 -0.050 RESID 20 (P): CA 59.770 59.770 62.864 -3.094 RESID 20 (P): CB 29.553 29.553 32.166 -2.613 RESID 21 (S): N 118.882 118.882 120.024 -1.142 RESID 21 (S): HA 4.084 4.084 4.044 0.040 RESID 21 (S): CA 57.657 57.657 60.088 -2.431 RESID 21 (S): CB 60.173 60.173 62.868 -2.695 RESID 22 (G): N 109.523 109.523 107.470 2.053 RESID 22 (G): CA 42.404 42.404 44.666 -2.263 RESID 23 (L): N 123.003 123.003 122.047 0.956 RESID 23 (L): HA 4.034 4.034 4.380 -0.346 RESID 23 (L): CA 53.603 53.603 55.363 -1.760 RESID 23 (L): CB 40.071 40.071 42.342 -2.271 RESID 24 (K): N 129.004 129.004 129.769 -0.765 RESID 24 (K): HA 4.510 4.510 4.510 -0.000 RESID 24 (K): CA 53.237 53.237 54.471 -1.234 RESID 24 (K): CB 32.161 32.161 32.101 0.060 RESID 25 (N): N 126.336 126.336 123.563 2.773 RESID 25 (N): HA 4.324 4.324 4.411 -0.087 RESID 25 (N): CA 51.620 51.620 54.683 -3.063 RESID 25 (N): CB 34.985 34.985 37.744 -2.759 RESID 26 (G): N 103.076 103.076 103.405 -0.329 RESID 26 (G): CA 43.549 43.549 45.094 -1.545 RESID 27 (E): N 120.878 120.878 122.486 -1.608 RESID 27 (E): HA 5.202 5.202 4.702 0.500 RESID 27 (E): CA 51.233 51.233 55.728 -4.495 RESID 27 (E): CB 30.761 30.761 31.391 -0.630 RESID 28 (L): N 128.583 128.583 125.498 3.085 RESID 28 (L): HA 4.555 4.555 4.550 0.005 RESID 28 (L): CA 50.324 50.324 52.797 -2.473 RESID 28 (L): CB 43.517 43.517 41.947 1.569 RESID 29 (K): N 127.554 127.554 125.152 2.402 RESID 29 (K): HA 4.901 4.901 4.309 0.592 RESID 29 (K): CA 52.839 52.839 56.855 -4.016 RESID 29 (K): CB 29.523 29.523 32.757 -3.234 RESID 30 (V): N 127.915 127.915 123.424 4.491 RESID 30 (V): HA 4.184 4.184 4.415 -0.231 RESID 30 (V): CA 58.308 58.308 60.217 -1.909 RESID 30 (V): CB 32.270 32.270 36.336 -4.066 RESID 31 (E): N 125.151 125.151 125.182 -0.031 RESID 31 (E): HA 4.361 4.361 4.518 -0.157 RESID 31 (E): CA 54.100 54.100 54.929 -0.829 RESID 31 (E): CB 27.703 27.703 31.250 -3.547 RESID 32 (A): N 126.271 126.271 120.427 5.844 RESID 32 (A): HA 4.016 4.016 4.283 -0.267 RESID 32 (A): CA 53.127 53.127 54.783 -1.656 RESID 32 (A): CB 15.266 15.266 18.505 -3.239 RESID 33 (E): N 113.076 113.076 115.219 -2.143 RESID 33 (E): HA 3.965 3.965 4.296 -0.331 RESID 33 (E): CA 55.985 55.985 56.522 -0.537 RESID 33 (E): CB 26.929 26.929 29.799 -2.870 RESID 34 (G): N 104.905 104.905 108.010 -3.105 RESID 34 (G): CA 40.707 40.707 45.121 -4.414 RESID 35 (G): N 105.946 105.946 106.605 -0.659 RESID 35 (G): CA 42.988 42.988 44.396 -1.408 RESID 36 (S): N 116.044 116.044 115.455 0.589 RESID 36 (S): HA 5.539 5.539 5.276 0.263 RESID 36 (S): CA 54.323 54.323 58.198 -3.875 RESID 36 (S): CB 62.808 62.808 64.397 -1.589 RESID 37 (S): N 119.501 119.501 114.465 5.036 RESID 37 (S): HA 4.712 4.712 4.770 -0.058 RESID 37 (S): CA 55.548 55.548 57.645 -2.097 RESID 37 (S): CB 63.943 63.943 65.677 -1.734 RESID 38 (L): N 125.962 125.962 120.655 5.307 RESID 38 (L): HA 5.253 5.253 4.981 0.272 RESID 38 (L): CA 51.782 51.782 55.135 -3.353 RESID 38 (L): CB 42.834 42.834 45.813 -2.979 RESID 39 (F): N 124.707 124.707 124.629 0.078 RESID 39 (F): HA 5.139 5.139 5.263 -0.124 RESID 39 (F): CA 52.131 52.131 55.791 -3.660 RESID 39 (F): CB 38.952 38.952 41.686 -2.734 RESID 40 (A): N 124.994 124.994 127.310 -2.316 RESID 40 (A): HA 5.635 5.635 5.235 0.400 RESID 40 (A): CA 48.301 48.301 50.312 -2.011 RESID 40 (A): CB 19.446 19.446 21.001 -1.555 RESID 41 (C): N 125.757 125.757 125.105 0.652 RESID 41 (C): HA 4.146 4.146 4.138 0.008 RESID 41 (C): CA 56.465 56.465 60.140 -3.675 RESID 41 (C): CB 25.973 25.973 28.098 -2.125 RESID 42 (K): N 129.019 129.019 128.273 0.746 RESID 42 (K): HA 4.260 4.260 4.289 -0.029 RESID 42 (K): CA 54.851 54.851 57.083 -2.232 RESID 42 (K): CB 32.107 32.107 32.136 -0.029 RESID 43 (N): N 113.240 113.240 115.089 -1.849 RESID 43 (N): HA 4.525 4.525 4.573 -0.048 RESID 43 (N): CA 50.235 50.235 53.355 -3.120 RESID 43 (N): CB 34.861 34.861 39.516 -4.655 RESID 44 (Y): N 119.335 119.335 122.147 -2.812 RESID 44 (Y): HA 4.557 4.557 4.574 -0.017 RESID 44 (Y): CA 55.718 55.718 58.199 -2.481 RESID 44 (Y): CB 37.372 37.372 38.021 -0.649 RESID 45 (K): N 120.676 120.676 124.318 -3.642 RESID 45 (K): HA 4.036 4.036 4.554 -0.518 RESID 45 (K): CA 54.538 54.538 56.630 -2.092 RESID 45 (K): CB 30.233 30.233 32.511 -2.279 RESID 46 (S): N 108.797 108.797 112.377 -3.580 RESID 46 (S): HA 4.388 4.388 4.801 -0.413 RESID 46 (S): CA 53.664 53.664 57.783 -4.119 RESID 46 (S): CB 61.810 61.810 63.318 -1.508 RESID 47 (F): N 117.325 117.325 118.855 -1.530 RESID 47 (F): HA 4.642 4.642 5.508 -0.866 RESID 47 (F): CA 53.617 53.617 57.235 -3.618 RESID 47 (F): CB 37.101 37.101 42.315 -5.214 RESID 48 (W): N 117.090 117.090 118.575 -1.485 RESID 48 (W): HA 5.235 5.235 5.120 0.115 RESID 48 (W): CA 53.492 53.492 55.554 -2.062 RESID 48 (W): CB 29.895 29.895 31.258 -1.363 RESID 49 (I): N 119.682 119.682 120.277 -0.595 RESID 49 (I): HA 4.031 4.031 4.377 -0.346 RESID 49 (I): CA 60.473 60.473 60.941 -0.468 RESID 49 (I): CB 36.436 36.436 37.128 -0.692 RESID 50 (S): N 124.071 124.071 123.332 0.739 RESID 50 (S): HA 4.708 4.708 4.805 -0.097 RESID 50 (S): CA 56.110 56.110 58.181 -2.071 RESID 50 (S): CB 63.816 63.816 65.489 -1.673 RESID 51 (S): N 111.253 111.253 115.952 -4.699 RESID 51 (S): HA 4.557 4.557 4.809 -0.252 RESID 51 (S): CA 55.564 55.564 57.977 -2.413 RESID 51 (S): CB 62.821 62.821 66.773 -3.952 RESID 52 (V): N 121.147 121.147 122.696 -1.549 RESID 52 (V): HA 4.731 4.731 4.394 0.337 RESID 52 (V): CA 59.126 59.126 61.163 -2.037 RESID 52 (V): CB 32.500 32.500 34.249 -1.749 RESID 53 (K): N 126.128 126.128 127.652 -1.524 RESID 53 (K): HA 5.007 5.007 4.445 0.562 RESID 53 (K): CA 51.723 51.723 55.372 -3.649 RESID 53 (K): CB 33.772 33.772 33.620 0.152 RESID 54 (E): N 124.160 124.160 125.161 -1.001 RESID 54 (E): HA 4.758 4.758 3.245 1.513 RESID 54 (E): CA 53.259 53.259 55.921 -2.662 RESID 54 (E): CB 31.059 31.059 30.416 0.643 RESID 55 (E): N 127.218 127.218 117.912 9.306 RESID 55 (E): HA 3.908 3.908 4.503 -0.595 RESID 55 (E): CA 54.546 54.546 55.525 -0.979 RESID 55 (E): CB 25.294 25.294 31.122 -5.829 RESID 56 (G): N 104.894 104.894 108.155 -3.261 RESID 56 (G): CA 42.881 42.881 45.470 -2.589 RESID 57 (K): N 120.444 120.444 118.683 1.761 RESID 57 (K): HA 4.564 4.564 4.643 -0.079 RESID 57 (K): CA 51.959 51.959 54.058 -2.099 RESID 57 (K): CB 32.188 32.188 34.491 -2.303 RESID 58 (F): N 121.824 121.824 119.884 1.940 RESID 58 (F): HA 4.771 4.771 4.578 0.193 RESID 58 (F): CA 56.165 56.165 58.355 -2.189 RESID 58 (F): CB 36.902 36.902 39.781 -2.879 RESID 59 (K): N 123.205 123.205 122.318 0.887 RESID 59 (K): HA 4.451 4.451 4.809 -0.358 RESID 59 (K): CA 50.985 50.985 55.020 -4.035 RESID 59 (K): CB 29.791 29.791 35.298 -5.507 RESID 60 (E): N 122.647 122.647 118.982 3.665 RESID 60 (E): HA 4.260 4.260 4.555 -0.295 RESID 60 (E): CA 53.906 53.906 55.722 -1.816 RESID 60 (E): CB 27.663 27.663 30.823 -3.160 RESID 61 (N): N 119.907 119.907 117.438 2.469 RESID 61 (N): HA 4.845 4.845 5.124 -0.279 RESID 61 (N): CA 50.752 50.752 52.923 -2.171 RESID 61 (N): CB 36.023 36.023 40.696 -4.673 RESID 62 (T): N 113.271 113.271 113.586 -0.315 RESID 62 (T): HA 4.308 4.308 4.440 -0.132 RESID 62 (T): CA 59.310 59.310 62.278 -2.968 RESID 62 (T): CB 66.813 66.813 69.060 -2.247 RESID 63 (S): N 116.521 116.521 115.084 1.437 RESID 63 (S): HA 4.650 4.650 4.677 -0.027 RESID 63 (S): CA 54.094 54.094 57.597 -3.503 RESID 63 (S): CB 61.617 61.617 64.890 -3.273 RESID 64 (Y): N 120.183 120.183 118.954 1.229 RESID 64 (Y): HA 4.838 4.838 4.991 -0.153 RESID 64 (Y): CA 56.403 56.403 57.933 -1.530 RESID 64 (Y): CB 36.569 36.569 39.008 -2.439 RESID 65 (K): N 115.195 115.195 116.377 -1.182 RESID 65 (K): HA 4.721 4.721 4.455 0.266 RESID 65 (K): CA 52.706 52.706 57.091 -4.385 RESID 65 (K): CB 31.820 31.820 34.434 -2.614 RESID 66 (E): N 117.231 117.231 119.426 -2.195 RESID 66 (E): HA 5.213 5.213 5.307 -0.094 RESID 66 (E): CA 52.613 52.613 54.562 -1.949 RESID 66 (E): CB 30.793 30.793 33.264 -2.471 RESID 67 (F): N 121.532 121.532 121.906 -0.374 RESID 67 (F): HA 4.430 4.430 4.793 -0.363 RESID 67 (F): CA 56.269 56.269 57.145 -0.876 RESID 67 (F): CB 40.275 40.275 42.747 -2.472 RESID 68 (D): N 128.157 128.157 126.100 2.057 RESID 68 (D): HA 4.428 4.428 4.841 -0.413 RESID 68 (D): CA 49.556 49.556 52.866 -3.310 RESID 68 (D): CB 38.424 38.424 43.069 -4.645 RESID 69 (G): N 114.151 114.151 111.259 2.892 RESID 69 (G): CA 40.899 40.899 44.913 -4.014 RESID 70 (G): N 113.714 113.714 110.819 2.895 RESID 70 (G): CA 43.994 43.994 45.620 -1.626 RESID 71 (W): N 117.823 117.823 122.265 -4.442 RESID 71 (W): HA 4.808 4.808 4.555 0.253 RESID 71 (W): CA 52.777 52.777 56.763 -3.986 RESID 71 (W): CB 25.645 25.645 29.948 -4.303 RESID 72 (Y): N 114.204 114.204 119.744 -5.540 RESID 72 (Y): HA 5.125 5.125 4.869 0.256 RESID 72 (Y): CA 51.435 51.435 56.731 -5.296 RESID 72 (Y): CB 38.620 38.620 39.616 -0.996 RESID 73 (L): N 121.469 121.469 128.548 -7.079 RESID 73 (L): HA 4.767 4.767 4.661 0.106 RESID 73 (L): CA 51.332 51.332 53.279 -1.947 RESID 73 (L): CB 43.403 43.403 45.105 -1.702 RESID 74 (V): N 124.558 124.558 128.360 -3.802 RESID 74 (V): HA 4.783 4.783 4.092 0.691 RESID 74 (V): CA 57.812 57.812 61.371 -3.559 RESID 74 (V): CB 31.820 31.820 31.773 0.047 RESID 75 (K): N 125.824 125.824 127.917 -2.093 RESID 75 (K): HA 5.110 5.110 4.971 0.139 RESID 75 (K): CA 52.804 52.804 55.474 -2.670 RESID 75 (K): CB 34.575 34.575 36.839 -2.264 RESID 76 (I): N 124.647 124.647 125.992 -1.345 RESID 76 (I): HA 5.078 5.078 4.393 0.685 RESID 76 (I): CA 57.367 57.367 60.448 -3.081 RESID 76 (I): CB 37.593 37.593 39.133 -1.540 RESID 77 (E): N 128.081 128.081 129.001 -0.920 RESID 77 (E): HA 4.444 4.444 4.462 -0.018 RESID 77 (E): CA 52.471 52.471 55.912 -3.441 RESID 77 (E): CB 29.914 29.914 30.407 -0.493 RESID 78 (D): N 126.158 126.158 124.926 1.232 RESID 78 (D): HA 4.100 4.100 4.153 -0.053 RESID 78 (D): CA 54.063 54.063 57.254 -3.191 RESID 78 (D): CB 36.738 36.738 40.713 -3.975 RESID 79 (N): N 118.653 118.653 121.191 -2.538 RESID 79 (N): HA 4.646 4.646 5.067 -0.421 RESID 79 (N): CA 51.209 51.209 53.160 -1.951 RESID 79 (N): CB 35.350 35.350 39.335 -3.985 RESID 80 (E): N 120.378 120.378 120.384 -0.006 RESID 80 (E): HA 5.509 5.509 4.990 0.519 RESID 80 (E): CA 52.860 52.860 55.883 -3.022 RESID 80 (E): CB 29.673 29.673 32.147 -2.474 RESID 81 (L): N 125.771 125.771 128.420 -2.649 RESID 81 (L): HA 4.966 4.966 4.817 0.149 RESID 81 (L): CA 51.014 51.014 55.398 -4.384 RESID 81 (L): CB 42.550 42.550 43.293 -0.743 RESID 82 (K): N 128.076 128.076 125.691 2.385 RESID 82 (K): HA 5.245 5.245 4.853 0.392 RESID 82 (K): CA 52.332 52.332 54.740 -2.408 RESID 82 (K): CB 32.179 32.179 35.264 -3.085 RESID 83 (V): N 124.216 124.216 119.155 5.061 RESID 83 (V): HA 4.908 4.908 5.013 -0.105 RESID 83 (V): CA 58.380 58.380 59.795 -1.415 RESID 83 (V): CB 32.168 32.168 34.373 -2.205 RESID 84 (I): N 129.084 129.084 122.292 6.792 RESID 84 (I): HA 4.530 4.530 4.287 0.243 RESID 84 (I): CA 58.406 58.406 60.163 -1.757 RESID 84 (I): CB 38.166 38.166 40.249 -2.083 RESID 85 (I): N 127.360 127.360 128.024 -0.664 RESID 85 (I): HA 4.585 4.585 4.642 -0.057 RESID 85 (I): CA 58.460 58.460 60.044 -1.585 RESID 85 (I): CB 38.498 38.498 38.755 -0.257 RESID 86 (N): N 128.337 128.337 124.394 3.943 RESID 86 (N): HA 4.766 4.766 4.794 -0.028 RESID 86 (N): CA 50.182 50.182 53.439 -3.257 RESID 86 (N): CB 36.891 36.891 39.890 -2.999 RESID 87 (R): N 119.368 119.368 120.339 -0.971 RESID 87 (R): HA 3.991 3.991 4.374 -0.383 RESID 87 (R): CA 54.198 54.198 56.419 -2.221 RESID 87 (R): CB 28.403 28.403 30.619 -2.216 RESID 88 (N): N 125.082 125.082 125.395 -0.313 RESID 88 (N): HA 4.725 4.725 4.522 0.203 RESID 88 (N): CA 49.103 49.103 53.187 -4.084 RESID 88 (N): CB 34.757 34.757 38.680 -3.923 RESID 89 (E): N 125.309 125.309 123.044 2.265 RESID 89 (E): HA 4.358 4.358 4.241 0.117 RESID 89 (E): CA 53.013 53.013 56.633 -3.620 RESID 89 (E): CB 27.084 27.084 29.502 -2.418 RESID 90 (T): N 112.516 112.516 112.457 0.059 RESID 90 (T): HA 4.534 4.534 4.553 -0.019 RESID 90 (T): CA 58.161 58.161 60.055 -1.894 RESID 90 (T): CB 68.409 68.409 71.980 -3.571 RESID 91 (N): N 116.717 116.717 119.599 -2.882 RESID 91 (N): HA 4.707 4.707 4.582 0.125 RESID 91 (N): CA 49.796 49.796 53.793 -3.997 RESID 91 (N): CB 35.474 35.474 38.129 -2.655 RESID 92 (A): N 122.025 122.025 122.146 -0.121 RESID 92 (A): HA 4.636 4.636 4.573 0.063 RESID 92 (A): CA 48.049 48.049 50.444 -2.396 RESID 92 (A): CB 19.716 19.716 20.996 -1.280 RESID 93 (S): N 115.895 115.895 119.136 -3.241 RESID 93 (S): HA 4.536 4.536 4.626 -0.090 RESID 93 (S): CA 54.865 54.865 59.079 -4.214 RESID 93 (S): CB 61.292 61.292 63.984 -2.692 RESID 94 (R): N 119.529 119.529 122.874 -3.345 RESID 94 (R): HA 4.914 4.914 4.826 0.088 RESID 94 (R): CA 52.096 52.096 54.514 -2.417 RESID 94 (R): CB 29.512 29.512 33.443 -3.931 RESID 95 (S): N 114.542 114.542 114.203 0.339 RESID 95 (S): HA 5.926 5.926 4.916 1.010 RESID 95 (S): CA 54.219 54.219 57.950 -3.731 RESID 95 (S): CB 65.271 65.271 66.661 -1.390 RESID 96 (F): N 117.183 117.183 119.123 -1.940 RESID 96 (F): HA 5.338 5.338 4.918 0.420 RESID 96 (F): CA 54.480 54.480 56.836 -2.356 RESID 96 (F): CB 38.868 38.868 44.061 -5.193 RESID 97 (T): N 115.263 115.263 116.310 -1.047 RESID 97 (T): HA 5.250 5.250 5.075 0.175 RESID 97 (T): CA 58.178 58.178 61.783 -3.605 RESID 97 (T): CB 69.068 69.068 71.603 -2.535 RESID 98 (V): N 125.442 125.442 126.554 -1.112 RESID 98 (V): HA 4.857 4.857 4.260 0.597 RESID 98 (V): CA 57.409 57.409 61.427 -4.018 RESID 98 (V): CB 32.929 32.929 34.219 -1.290 RESID 99 (C): N 127.111 127.111 126.540 0.571 RESID 99 (C): HA 5.346 5.346 5.309 0.037 RESID 99 (C): CA 53.951 53.951 55.851 -1.900 RESID 99 (C): CB 25.942 25.942 30.367 -4.425 RESID 100 (V): N 120.146 120.146 120.537 -0.391 RESID 100 (V): HA 5.383 5.383 4.957 0.426 RESID 100 (V): CA 55.713 55.713 59.642 -3.929 RESID 100 (V): CB 32.643 32.643 35.221 -2.578 RESID 101 (E): N 118.807 118.807 124.873 -6.066 RESID 101 (E): HA 4.752 4.752 4.745 0.007 RESID 101 (E): CA 51.435 51.435 54.105 -2.670 RESID 101 (E): CB 31.721 31.721 32.939 -1.218 RESID 102 (A): N 124.088 124.088 126.649 -2.561 RESID 102 (A): HA 3.857 3.857 5.032 -1.175 RESID 102 (A): CA 47.878 47.878 50.563 -2.685 RESID 102 (A): CB 18.025 18.025 19.469 -1.444 RESID 103 (G): N 111.186 111.186 109.034 2.152 RESID 103 (G): CA 44.643 44.643 46.042 -1.399 RESID 104 (N): N 123.092 123.092 122.010 1.082 RESID 104 (N): HA 4.672 4.672 4.547 0.125 RESID 104 (N): CA 50.696 50.696 54.294 -3.598 RESID 104 (N): CB 36.407 36.407 38.912 -2.505 RESID 105 (A): N 122.653 122.653 119.050 3.603 RESID 105 (A): HA 4.431 4.431 4.526 -0.095 RESID 105 (A): CA 48.668 48.668 50.614 -1.946 RESID 105 (A): CB 18.936 18.936 21.504 -2.568 RESID 106 (F): N 116.011 116.011 114.607 1.404 RESID 106 (F): HA 5.417 5.417 5.556 -0.139 RESID 106 (F): CA 53.558 53.558 55.839 -2.281 RESID 106 (F): CB 40.484 40.484 42.561 -2.077 RESID 107 (D): N 121.992 121.992 118.831 3.161 RESID 107 (D): HA 4.594 4.594 4.773 -0.179 RESID 107 (D): CA 50.524 50.524 52.785 -2.261 RESID 107 (D): CB 43.091 43.091 44.978 -1.887 RESID 108 (E): N 119.354 119.354 121.577 -2.223 RESID 108 (E): HA 5.009 5.009 4.669 0.340 RESID 108 (E): CA 51.988 51.988 55.222 -3.235 RESID 108 (E): CB 31.317 31.317 32.374 -1.057 RESID 109 (F): N 122.098 122.098 126.358 -4.260 RESID 109 (F): HA 4.958 4.958 5.015 -0.057 RESID 109 (F): CA 52.787 52.787 54.997 -2.210 RESID 109 (F): CB 40.443 40.443 39.865 0.578 RESID 110 (K): N 124.500 124.500 126.215 -1.715 RESID 110 (K): HA 4.692 4.692 4.641 0.051 RESID 110 (K): CA 51.891 51.891 54.492 -2.601 RESID 110 (K): CB 33.012 33.012 31.673 1.339 RESID 111 (F): N 125.010 125.010 124.939 0.071 RESID 111 (F): HA 4.754 4.754 5.007 -0.253 RESID 111 (F): CA 58.184 58.184 59.082 -0.898 RESID 111 (F): CB 38.380 38.380 40.264 -1.885 RESID 112 (V): N 122.957 122.957 122.646 0.311 RESID 112 (V): HA 4.440 4.440 4.640 -0.200 RESID 112 (V): CA 58.256 58.256 60.805 -2.549 RESID 112 (V): CB 31.093 31.093 35.941 -4.848 RESID 113 (Q): N 130.864 130.864 128.742 2.122 RESID 113 (Q): HA 5.319 5.319 5.167 0.152 RESID 113 (Q): CA 51.119 51.119 53.679 -2.560 RESID 113 (Q): CB 28.164 28.164 32.292 -4.128 RESID 114 (D): N 126.272 126.272 126.820 -0.548 RESID 114 (D): HA 4.327 4.327 4.685 -0.358 RESID 114 (D): CA 51.773 51.773 55.058 -3.285 RESID 114 (D): CB 39.855 39.855 42.581 -2.726 RESID 115 (A): N 120.134 120.134 121.827 -1.693 RESID 115 (A): HA 3.699 3.699 4.433 -0.734 RESID 115 (A): CA 48.901 48.901 51.706 -2.805 RESID 115 (A): CB 17.751 17.751 19.848 -2.097 RESID 116 (A): N 121.377 121.377 124.531 -3.154 RESID 116 (A): HA 3.953 3.953 4.269 -0.316 RESID 116 (A): CA 49.988 49.988 52.498 -2.510 RESID 116 (A): CB 16.200 16.200 19.710 -3.510 RESID 117 (K): N 121.536 121.536 122.272 -0.736 RESID 117 (K): HA 4.139 4.139 4.488 -0.349 RESID 117 (K): CA 53.646 53.646 55.913 -2.267 RESID 117 (K): CB 30.579 30.579 31.712 -1.133 N HA C CA CB H RESID 6 (D): 0.058 -0.007 ----- -2.908 -3.390 ----- RESID 7 (P): ----- -0.139 ----- -3.284 -2.524 ----- RESID 8 (D): 2.012 -0.264 ----- -2.100 -3.564 ----- RESID 9 (G): -0.714 ----- ----- -2.011 ----- ----- RESID 10 (L): 2.331 -0.653 ----- -1.056 -4.345 ----- RESID 11 (A): 2.365 -0.190 ----- -2.615 -2.689 ----- RESID 12 (D): 2.626 -0.333 ----- -2.502 -5.189 ----- RESID 13 (P): ----- -0.194 ----- -2.930 -3.765 ----- RESID 14 (M): 3.889 -0.918 ----- -0.007 -1.889 ----- RESID 15 (K): 0.971 -0.236 ----- -3.882 -1.790 ----- RESID 16 (W): -1.604 -0.017 ----- -3.494 -2.003 ----- RESID 17 (S): 0.428 -0.154 ----- -2.803 -2.692 ----- RESID 18 (K): -0.377 0.119 ----- -2.194 -2.275 ----- RESID 19 (V): -3.472 0.045 ----- -1.944 -3.310 ----- RESID 20 (P): ----- -0.050 ----- -3.094 -2.613 ----- RESID 21 (S): -1.142 0.040 ----- -2.431 -2.695 ----- RESID 22 (G): 2.053 ----- ----- -2.263 ----- ----- RESID 23 (L): 0.956 -0.346 ----- -1.760 -2.271 ----- RESID 24 (K): -0.765 -0.000 ----- -1.234 0.060 ----- RESID 25 (N): 2.773 -0.087 ----- -3.063 -2.759 ----- RESID 26 (G): -0.329 ----- ----- -1.545 ----- ----- RESID 27 (E): -1.608 0.500 ----- -4.495 -0.630 ----- RESID 28 (L): 3.085 0.005 ----- -2.473 1.569 ----- RESID 29 (K): 2.402 0.592 ----- -4.016 -3.234 ----- RESID 30 (V): 4.491 -0.231 ----- -1.909 -4.066 ----- RESID 31 (E): -0.031 -0.157 ----- -0.829 -3.547 ----- RESID 32 (A): 5.844 -0.267 ----- -1.656 -3.239 ----- RESID 33 (E): -2.143 -0.331 ----- -0.537 -2.870 ----- RESID 34 (G): -3.105 ----- ----- -4.414 ----- ----- RESID 35 (G): -0.659 ----- ----- -1.408 ----- ----- RESID 36 (S): 0.589 0.263 ----- -3.875 -1.589 ----- RESID 37 (S): 5.036 -0.058 ----- -2.097 -1.734 ----- RESID 38 (L): 5.307 0.272 ----- -3.353 -2.979 ----- RESID 39 (F): 0.078 -0.124 ----- -3.660 -2.734 ----- RESID 40 (A): -2.316 0.400 ----- -2.011 -1.555 ----- RESID 41 (C): 0.652 0.008 ----- -3.675 -2.125 ----- RESID 42 (K): 0.746 -0.029 ----- -2.232 -0.029 ----- RESID 43 (N): -1.849 -0.048 ----- -3.120 -4.655 ----- RESID 44 (Y): -2.812 -0.017 ----- -2.481 -0.649 ----- RESID 45 (K): -3.642 -0.518 ----- -2.092 -2.279 ----- RESID 46 (S): -3.580 -0.413 ----- -4.119 -1.508 ----- RESID 47 (F): -1.530 -0.866 ----- -3.618 -5.214 ----- RESID 48 (W): -1.485 0.115 ----- -2.062 -1.363 ----- RESID 49 (I): -0.595 -0.346 ----- -0.468 -0.692 ----- RESID 50 (S): 0.739 -0.097 ----- -2.071 -1.673 ----- RESID 51 (S): -4.699 -0.252 ----- -2.413 -3.952 ----- RESID 52 (V): -1.549 0.337 ----- -2.037 -1.749 ----- RESID 53 (K): -1.524 0.562 ----- -3.649 0.152 ----- RESID 54 (E): -1.001 1.513 ----- -2.662 0.643 ----- RESID 55 (E): 9.306 -0.595 ----- -0.979 -5.829 ----- RESID 56 (G): -3.261 ----- ----- -2.589 ----- ----- RESID 57 (K): 1.761 -0.079 ----- -2.099 -2.303 ----- RESID 58 (F): 1.940 0.193 ----- -2.189 -2.879 ----- RESID 59 (K): 0.887 -0.358 ----- -4.035 -5.507 ----- RESID 60 (E): 3.665 -0.295 ----- -1.816 -3.160 ----- RESID 61 (N): 2.469 -0.279 ----- -2.171 -4.673 ----- RESID 62 (T): -0.315 -0.132 ----- -2.968 -2.247 ----- RESID 63 (S): 1.437 -0.027 ----- -3.503 -3.273 ----- RESID 64 (Y): 1.229 -0.153 ----- -1.530 -2.439 ----- RESID 65 (K): -1.182 0.266 ----- -4.385 -2.614 ----- RESID 66 (E): -2.195 -0.094 ----- -1.949 -2.471 ----- RESID 67 (F): -0.374 -0.363 ----- -0.876 -2.472 ----- RESID 68 (D): 2.057 -0.413 ----- -3.310 -4.645 ----- RESID 69 (G): 2.892 ----- ----- -4.014 ----- ----- RESID 70 (G): 2.895 ----- ----- -1.626 ----- ----- RESID 71 (W): -4.442 0.253 ----- -3.986 -4.303 ----- RESID 72 (Y): -5.540 0.256 ----- -5.296 -0.996 ----- RESID 73 (L): -7.079 0.106 ----- -1.947 -1.702 ----- RESID 74 (V): -3.802 0.691 ----- -3.559 0.047 ----- RESID 75 (K): -2.093 0.139 ----- -2.670 -2.264 ----- RESID 76 (I): -1.345 0.685 ----- -3.081 -1.540 ----- RESID 77 (E): -0.920 -0.018 ----- -3.441 -0.493 ----- RESID 78 (D): 1.232 -0.053 ----- -3.191 -3.975 ----- RESID 79 (N): -2.538 -0.421 ----- -1.951 -3.985 ----- RESID 80 (E): -0.006 0.519 ----- -3.022 -2.474 ----- RESID 81 (L): -2.649 0.149 ----- -4.384 -0.743 ----- RESID 82 (K): 2.385 0.392 ----- -2.408 -3.085 ----- RESID 83 (V): 5.061 -0.105 ----- -1.415 -2.205 ----- RESID 84 (I): 6.792 0.243 ----- -1.757 -2.083 ----- RESID 85 (I): -0.664 -0.057 ----- -1.585 -0.257 ----- RESID 86 (N): 3.943 -0.028 ----- -3.257 -2.999 ----- RESID 87 (R): -0.971 -0.383 ----- -2.221 -2.216 ----- RESID 88 (N): -0.313 0.203 ----- -4.084 -3.923 ----- RESID 89 (E): 2.265 0.117 ----- -3.620 -2.418 ----- RESID 90 (T): 0.059 -0.019 ----- -1.894 -3.571 ----- RESID 91 (N): -2.882 0.125 ----- -3.997 -2.655 ----- RESID 92 (A): -0.121 0.063 ----- -2.396 -1.280 ----- RESID 93 (S): -3.241 -0.090 ----- -4.214 -2.692 ----- RESID 94 (R): -3.345 0.088 ----- -2.417 -3.931 ----- RESID 95 (S): 0.339 1.010 ----- -3.731 -1.390 ----- RESID 96 (F): -1.940 0.420 ----- -2.356 -5.193 ----- RESID 97 (T): -1.047 0.175 ----- -3.605 -2.535 ----- RESID 98 (V): -1.112 0.597 ----- -4.018 -1.290 ----- RESID 99 (C): 0.571 0.037 ----- -1.900 -4.425 ----- RESID 100 (V): -0.391 0.426 ----- -3.929 -2.578 ----- RESID 101 (E): -6.066 0.007 ----- -2.670 -1.218 ----- RESID 102 (A): -2.561 -1.175 ----- -2.685 -1.444 ----- RESID 103 (G): 2.152 ----- ----- -1.399 ----- ----- RESID 104 (N): 1.082 0.125 ----- -3.598 -2.505 ----- RESID 105 (A): 3.603 -0.095 ----- -1.946 -2.568 ----- RESID 106 (F): 1.404 -0.139 ----- -2.281 -2.077 ----- RESID 107 (D): 3.161 -0.179 ----- -2.261 -1.887 ----- RESID 108 (E): -2.223 0.340 ----- -3.235 -1.057 ----- RESID 109 (F): -4.260 -0.057 ----- -2.210 0.578 ----- RESID 110 (K): -1.715 0.051 ----- -2.601 1.339 ----- RESID 111 (F): 0.071 -0.253 ----- -0.898 -1.885 ----- RESID 112 (V): 0.311 -0.200 ----- -2.549 -4.848 ----- RESID 113 (Q): 2.122 0.152 ----- -2.560 -4.128 ----- RESID 114 (D): -0.548 -0.358 ----- -3.285 -2.726 ----- RESID 115 (A): -1.693 -0.734 ----- -2.805 -2.097 ----- RESID 116 (A): -3.154 -0.316 ----- -2.510 -3.510 ----- RESID 117 (K): -0.736 -0.349 ----- -2.267 -1.133 ----- DATA CS_STAT_INFO N RMS: 2.752 ppm Count: 110 Average Difference: 0.025 +/- 2.765 ppm DATA CS_STAT_INFO HA RMS: 0.467 ppm Count: 112 Average Difference: 0.054 +/- 0.466 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.817 ppm Count: 113 Average Difference: 2.635 +/- 1.001 ppm DATA CS_STAT_INFO CB RMS: 2.849 ppm Count: 104 Average Difference: 2.444 +/- 1.472 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.267 116.267 117.795 -1.528 RESID 5 (S): HA 4.349 4.349 4.672 -0.323 RESID 5 (S): CA 55.478 55.478 57.339 -1.861 RESID 5 (S): CB 61.191 61.191 65.609 -4.418 RESID 6 (D): N 123.039 123.039 121.654 1.385 RESID 6 (D): HA 4.827 4.827 4.949 -0.122 RESID 6 (D): CA 49.671 49.671 52.352 -2.681 RESID 6 (D): CB 38.656 38.656 40.255 -1.599 RESID 7 (P): HA 4.317 4.317 4.349 -0.032 RESID 7 (P): CA 61.147 61.147 64.909 -3.762 RESID 7 (P): CB 29.478 29.478 31.761 -2.283 RESID 8 (D): N 119.159 119.159 117.451 1.708 RESID 8 (D): HA 4.565 4.565 4.732 -0.167 RESID 8 (D): CA 51.860 51.860 54.106 -2.246 RESID 8 (D): CB 38.725 38.725 41.397 -2.672 RESID 9 (G): N 108.837 108.837 109.977 -1.140 RESID 9 (G): CA 43.136 43.136 45.275 -2.139 RESID 10 (L): N 121.571 121.571 119.179 2.392 RESID 10 (L): HA 4.267 4.267 4.705 -0.438 RESID 10 (L): CA 52.391 52.391 53.255 -0.864 RESID 10 (L): CB 39.863 39.863 43.094 -3.231 RESID 11 (A): N 125.169 125.169 122.217 2.952 RESID 11 (A): HA 4.336 4.336 4.621 -0.285 RESID 11 (A): CA 48.984 48.984 51.316 -2.332 RESID 11 (A): CB 17.182 17.182 19.602 -2.420 RESID 12 (D): N 122.672 122.672 124.588 -1.916 RESID 12 (D): HA 4.736 4.736 4.890 -0.154 RESID 12 (D): CA 49.702 49.702 52.244 -2.542 RESID 12 (D): CB 37.831 37.831 41.960 -4.129 RESID 13 (P): HA 4.304 4.304 4.496 -0.192 RESID 13 (P): CA 59.600 59.600 62.864 -3.264 RESID 13 (P): CB 29.516 29.516 32.815 -3.299 RESID 14 (M): N 120.151 120.151 117.610 2.541 RESID 14 (M): HA 3.780 3.780 4.724 -0.944 RESID 14 (M): CA 55.822 55.822 54.983 0.839 RESID 14 (M): CB 30.909 30.909 33.752 -2.843 RESID 15 (K): N 123.897 123.897 121.910 1.987 RESID 15 (K): HA 4.457 4.457 4.683 -0.226 RESID 15 (K): CA 51.407 51.407 55.281 -3.874 RESID 15 (K): CB 32.453 32.453 33.785 -1.332 RESID 16 (W): N 125.776 125.776 127.167 -1.391 RESID 16 (W): HA 5.075 5.075 5.018 0.057 RESID 16 (W): CA 53.652 53.652 57.326 -3.674 RESID 16 (W): CB 28.000 28.000 30.462 -2.462 RESID 17 (S): N 120.772 120.772 118.614 2.158 RESID 17 (S): HA 4.403 4.403 4.643 -0.240 RESID 17 (S): CA 56.167 56.167 58.783 -2.616 RESID 17 (S): CB 60.833 60.833 64.064 -3.231 RESID 18 (K): N 121.096 121.096 122.236 -1.140 RESID 18 (K): HA 4.718 4.718 4.673 0.045 RESID 18 (K): CA 53.735 53.735 55.493 -1.758 RESID 18 (K): CB 32.917 32.917 36.136 -3.219 RESID 19 (V): N 116.358 116.358 117.527 -1.169 RESID 19 (V): HA 4.423 4.423 4.584 -0.161 RESID 19 (V): CA 55.230 55.230 58.296 -3.066 RESID 19 (V): CB 31.026 31.026 33.910 -2.884 RESID 20 (P): HA 4.303 4.303 4.525 -0.222 RESID 20 (P): CA 59.770 59.770 62.336 -2.566 RESID 20 (P): CB 29.553 29.553 32.484 -2.931 RESID 21 (S): N 118.882 118.882 115.939 2.943 RESID 21 (S): HA 4.084 4.084 4.282 -0.198 RESID 21 (S): CA 57.657 57.657 60.138 -2.481 RESID 21 (S): CB 60.173 60.173 62.787 -2.614 RESID 22 (G): N 109.523 109.523 110.312 -0.789 RESID 22 (G): CA 42.404 42.404 44.510 -2.106 RESID 23 (L): N 123.003 123.003 121.846 1.157 RESID 23 (L): HA 4.034 4.034 4.121 -0.087 RESID 23 (L): CA 53.603 53.603 55.375 -1.772 RESID 23 (L): CB 40.071 40.071 42.040 -1.969 RESID 24 (K): N 129.004 129.004 128.469 0.535 RESID 24 (K): HA 4.510 4.510 4.442 0.068 RESID 24 (K): CA 53.237 53.237 55.173 -1.936 RESID 24 (K): CB 32.161 32.161 33.275 -1.114 RESID 25 (N): N 126.336 126.336 124.625 1.711 RESID 25 (N): HA 4.324 4.324 4.478 -0.154 RESID 25 (N): CA 51.620 51.620 53.809 -2.189 RESID 25 (N): CB 34.985 34.985 37.732 -2.747 RESID 26 (G): N 103.076 103.076 104.194 -1.118 RESID 26 (G): CA 43.549 43.549 45.187 -1.638 RESID 27 (E): N 120.878 120.878 122.224 -1.346 RESID 27 (E): HA 5.202 5.202 4.891 0.311 RESID 27 (E): CA 51.233 51.233 54.834 -3.601 RESID 27 (E): CB 30.761 30.761 31.288 -0.527 RESID 28 (L): N 128.583 128.583 128.910 -0.327 RESID 28 (L): HA 4.555 4.555 4.600 -0.045 RESID 28 (L): CA 50.324 50.324 53.657 -3.333 RESID 28 (L): CB 43.517 43.517 42.342 1.175 RESID 29 (K): N 127.554 127.554 125.343 2.211 RESID 29 (K): HA 4.901 4.901 4.663 0.238 RESID 29 (K): CA 52.839 52.839 55.501 -2.662 RESID 29 (K): CB 29.523 29.523 33.351 -3.828 RESID 30 (V): N 127.915 127.915 123.772 4.143 RESID 30 (V): HA 4.184 4.184 4.460 -0.276 RESID 30 (V): CA 58.308 58.308 60.826 -2.518 RESID 30 (V): CB 32.270 32.270 35.661 -3.391 RESID 31 (E): N 125.151 125.151 125.919 -0.768 RESID 31 (E): HA 4.361 4.361 4.633 -0.272 RESID 31 (E): CA 54.100 54.100 54.952 -0.852 RESID 31 (E): CB 27.703 27.703 30.716 -3.013 RESID 32 (A): N 126.271 126.271 122.150 4.121 RESID 32 (A): HA 4.016 4.016 4.262 -0.246 RESID 32 (A): CA 53.127 53.127 54.614 -1.487 RESID 32 (A): CB 15.266 15.266 18.774 -3.508 RESID 33 (E): N 113.076 113.076 115.722 -2.646 RESID 33 (E): HA 3.965 3.965 4.226 -0.261 RESID 33 (E): CA 55.985 55.985 56.703 -0.718 RESID 33 (E): CB 26.929 26.929 30.039 -3.110 RESID 34 (G): N 104.905 104.905 108.392 -3.487 RESID 34 (G): CA 40.707 40.707 45.343 -4.636 RESID 35 (G): N 105.946 105.946 106.435 -0.489 RESID 35 (G): CA 42.988 42.988 44.737 -1.749 RESID 36 (S): N 116.044 116.044 115.732 0.312 RESID 36 (S): HA 5.539 5.539 5.313 0.226 RESID 36 (S): CA 54.323 54.323 58.350 -4.027 RESID 36 (S): CB 62.808 62.808 64.654 -1.846 RESID 37 (S): N 119.501 119.501 116.094 3.407 RESID 37 (S): HA 4.712 4.712 4.729 -0.017 RESID 37 (S): CA 55.548 55.548 57.716 -2.168 RESID 37 (S): CB 63.943 63.943 66.139 -2.196 RESID 38 (L): N 125.962 125.962 122.517 3.445 RESID 38 (L): HA 5.253 5.253 5.209 0.044 RESID 38 (L): CA 51.782 51.782 54.406 -2.624 RESID 38 (L): CB 42.834 42.834 45.775 -2.941 RESID 39 (F): N 124.707 124.707 123.995 0.712 RESID 39 (F): HA 5.139 5.139 5.204 -0.065 RESID 39 (F): CA 52.131 52.131 55.529 -3.397 RESID 39 (F): CB 38.952 38.952 40.268 -1.316 RESID 40 (A): N 124.994 124.994 127.961 -2.967 RESID 40 (A): HA 5.635 5.635 5.141 0.494 RESID 40 (A): CA 48.301 48.301 50.476 -2.175 RESID 40 (A): CB 19.446 19.446 19.095 0.351 RESID 41 (C): N 125.757 125.757 123.632 2.125 RESID 41 (C): HA 4.146 4.146 3.993 0.153 RESID 41 (C): CA 56.465 56.465 61.746 -5.282 RESID 41 (C): CB 25.973 25.973 29.083 -3.110 RESID 42 (K): N 129.019 129.019 123.855 5.164 RESID 42 (K): HA 4.260 4.260 4.565 -0.305 RESID 42 (K): CA 54.851 54.851 55.566 -0.715 RESID 42 (K): CB 32.107 32.107 33.780 -1.673 RESID 43 (N): N 113.240 113.240 117.126 -3.886 RESID 43 (N): HA 4.525 4.525 4.605 -0.080 RESID 43 (N): CA 50.235 50.235 53.095 -2.860 RESID 43 (N): CB 34.861 34.861 39.799 -4.938 RESID 44 (Y): N 119.335 119.335 118.586 0.749 RESID 44 (Y): HA 4.557 4.557 4.669 -0.112 RESID 44 (Y): CA 55.718 55.718 58.220 -2.502 RESID 44 (Y): CB 37.372 37.372 41.373 -4.001 RESID 45 (K): N 120.676 120.676 121.783 -1.107 RESID 45 (K): HA 4.036 4.036 4.796 -0.760 RESID 45 (K): CA 54.538 54.538 56.221 -1.683 RESID 45 (K): CB 30.233 30.233 32.968 -2.736 RESID 46 (S): N 108.797 108.797 113.806 -5.009 RESID 46 (S): HA 4.388 4.388 4.672 -0.284 RESID 46 (S): CA 53.664 53.664 58.597 -4.933 RESID 46 (S): CB 61.810 61.810 63.827 -2.017 RESID 47 (F): N 117.325 117.325 118.963 -1.638 RESID 47 (F): HA 4.642 4.642 5.516 -0.874 RESID 47 (F): CA 53.617 53.617 56.513 -2.896 RESID 47 (F): CB 37.101 37.101 42.563 -5.462 RESID 48 (W): N 117.090 117.090 118.223 -1.133 RESID 48 (W): HA 5.235 5.235 5.188 0.047 RESID 48 (W): CA 53.492 53.492 54.776 -1.284 RESID 48 (W): CB 29.895 29.895 31.380 -1.485 RESID 49 (I): N 119.682 119.682 119.809 -0.127 RESID 49 (I): HA 4.031 4.031 4.141 -0.110 RESID 49 (I): CA 60.473 60.473 61.520 -1.047 RESID 49 (I): CB 36.436 36.436 36.608 -0.173 RESID 50 (S): N 124.071 124.071 121.938 2.133 RESID 50 (S): HA 4.708 4.708 4.821 -0.113 RESID 50 (S): CA 56.110 56.110 58.106 -1.996 RESID 50 (S): CB 63.816 63.816 65.245 -1.429 RESID 51 (S): N 111.253 111.253 115.968 -4.715 RESID 51 (S): HA 4.557 4.557 4.683 -0.126 RESID 51 (S): CA 55.564 55.564 57.587 -2.023 RESID 51 (S): CB 62.821 62.821 66.093 -3.272 RESID 52 (V): N 121.147 121.147 120.275 0.872 RESID 52 (V): HA 4.731 4.731 4.749 -0.018 RESID 52 (V): CA 59.126 59.126 59.779 -0.653 RESID 52 (V): CB 32.500 32.500 35.966 -3.466 RESID 53 (K): N 126.128 126.128 121.296 4.832 RESID 53 (K): HA 5.007 5.007 5.015 -0.008 RESID 53 (K): CA 51.723 51.723 54.716 -2.993 RESID 53 (K): CB 33.772 33.772 36.145 -2.373 RESID 54 (E): N 124.160 124.160 120.285 3.875 RESID 54 (E): HA 4.758 4.758 4.921 -0.163 RESID 54 (E): CA 53.259 53.259 57.065 -3.806 RESID 54 (E): CB 31.059 31.059 32.537 -1.478 RESID 55 (E): N 127.218 127.218 119.017 8.201 RESID 55 (E): HA 3.908 3.908 4.542 -0.634 RESID 55 (E): CA 54.546 54.546 55.898 -1.352 RESID 55 (E): CB 25.294 25.294 30.164 -4.870 RESID 56 (G): N 104.894 104.894 108.718 -3.824 RESID 56 (G): CA 42.881 42.881 46.402 -3.521 RESID 57 (K): N 120.444 120.444 117.741 2.703 RESID 57 (K): HA 4.564 4.564 4.726 -0.162 RESID 57 (K): CA 51.959 51.959 54.126 -2.167 RESID 57 (K): CB 32.188 32.188 35.002 -2.814 RESID 58 (F): N 121.824 121.824 121.097 0.727 RESID 58 (F): HA 4.771 4.771 4.992 -0.221 RESID 58 (F): CA 56.165 56.165 55.787 0.378 RESID 58 (F): CB 36.902 36.902 39.770 -2.868 RESID 59 (K): N 123.205 123.205 123.705 -0.500 RESID 59 (K): HA 4.451 4.451 4.593 -0.142 RESID 59 (K): CA 50.985 50.985 55.622 -4.637 RESID 59 (K): CB 29.791 29.791 33.329 -3.538 RESID 60 (E): N 122.647 122.647 119.613 3.034 RESID 60 (E): HA 4.260 4.260 4.566 -0.306 RESID 60 (E): CA 53.906 53.906 55.758 -1.851 RESID 60 (E): CB 27.663 27.663 31.040 -3.377 RESID 61 (N): N 119.907 119.907 119.451 0.456 RESID 61 (N): HA 4.845 4.845 5.093 -0.248 RESID 61 (N): CA 50.752 50.752 53.694 -2.942 RESID 61 (N): CB 36.023 36.023 40.317 -4.294 RESID 62 (T): N 113.271 113.271 114.922 -1.651 RESID 62 (T): HA 4.308 4.308 4.450 -0.142 RESID 62 (T): CA 59.310 59.310 62.526 -3.216 RESID 62 (T): CB 66.813 66.813 69.526 -2.713 RESID 63 (S): N 116.521 116.521 116.407 0.114 RESID 63 (S): HA 4.650 4.650 4.695 -0.045 RESID 63 (S): CA 54.094 54.094 57.691 -3.597 RESID 63 (S): CB 61.617 61.617 65.384 -3.767 RESID 64 (Y): N 120.183 120.183 120.502 -0.319 RESID 64 (Y): HA 4.838 4.838 4.868 -0.030 RESID 64 (Y): CA 56.403 56.403 58.582 -2.179 RESID 64 (Y): CB 36.569 36.569 39.532 -2.963 RESID 65 (K): N 115.195 115.195 117.727 -2.532 RESID 65 (K): HA 4.721 4.721 4.541 0.180 RESID 65 (K): CA 52.706 52.706 56.629 -3.923 RESID 65 (K): CB 31.820 31.820 34.146 -2.326 RESID 66 (E): N 117.231 117.231 118.536 -1.305 RESID 66 (E): HA 5.213 5.213 5.100 0.113 RESID 66 (E): CA 52.613 52.613 54.998 -2.385 RESID 66 (E): CB 30.793 30.793 33.434 -2.641 RESID 67 (F): N 121.532 121.532 121.830 -0.298 RESID 67 (F): HA 4.430 4.430 4.789 -0.359 RESID 67 (F): CA 56.269 56.269 58.159 -1.890 RESID 67 (F): CB 40.275 40.275 43.148 -2.873 RESID 68 (D): N 128.157 128.157 124.993 3.164 RESID 68 (D): HA 4.428 4.428 5.178 -0.750 RESID 68 (D): CA 49.556 49.556 52.061 -2.505 RESID 68 (D): CB 38.424 38.424 43.452 -5.028 RESID 69 (G): N 114.151 114.151 108.433 5.718 RESID 69 (G): CA 40.899 40.899 44.311 -3.412 RESID 70 (G): N 113.714 113.714 110.549 3.165 RESID 70 (G): CA 43.994 43.994 45.588 -1.594 RESID 71 (W): N 117.823 117.823 119.413 -1.590 RESID 71 (W): HA 4.808 4.808 4.781 0.027 RESID 71 (W): CA 52.777 52.777 55.599 -2.822 RESID 71 (W): CB 25.645 25.645 30.431 -4.786 RESID 72 (Y): N 114.204 114.204 120.552 -6.348 RESID 72 (Y): HA 5.125 5.125 4.520 0.605 RESID 72 (Y): CA 51.435 51.435 57.138 -5.703 RESID 72 (Y): CB 38.620 38.620 41.116 -2.496 RESID 73 (L): N 121.469 121.469 125.744 -4.275 RESID 73 (L): HA 4.767 4.767 4.860 -0.093 RESID 73 (L): CA 51.332 51.332 53.481 -2.149 RESID 73 (L): CB 43.403 43.403 46.339 -2.936 RESID 74 (V): N 124.558 124.558 124.316 0.242 RESID 74 (V): HA 4.783 4.783 4.566 0.217 RESID 74 (V): CA 57.812 57.812 60.638 -2.826 RESID 74 (V): CB 31.820 31.820 33.791 -1.971 RESID 75 (K): N 125.824 125.824 126.850 -1.026 RESID 75 (K): HA 5.110 5.110 4.917 0.193 RESID 75 (K): CA 52.804 52.804 55.717 -2.913 RESID 75 (K): CB 34.575 34.575 35.839 -1.264 RESID 76 (I): N 124.647 124.647 126.974 -2.327 RESID 76 (I): HA 5.078 5.078 4.379 0.699 RESID 76 (I): CA 57.367 57.367 61.371 -4.004 RESID 76 (I): CB 37.593 37.593 38.241 -0.648 RESID 77 (E): N 128.081 128.081 128.909 -0.828 RESID 77 (E): HA 4.444 4.444 4.591 -0.147 RESID 77 (E): CA 52.471 52.471 55.121 -2.650 RESID 77 (E): CB 29.914 29.914 31.062 -1.148 RESID 78 (D): N 126.158 126.158 125.060 1.098 RESID 78 (D): HA 4.100 4.100 4.268 -0.168 RESID 78 (D): CA 54.063 54.063 57.537 -3.474 RESID 78 (D): CB 36.738 36.738 40.256 -3.518 RESID 79 (N): N 118.653 118.653 115.577 3.076 RESID 79 (N): HA 4.646 4.646 5.047 -0.401 RESID 79 (N): CA 51.209 51.209 53.505 -2.296 RESID 79 (N): CB 35.350 35.350 41.127 -5.777 RESID 80 (E): N 120.378 120.378 122.439 -2.061 RESID 80 (E): HA 5.509 5.509 5.290 0.219 RESID 80 (E): CA 52.860 52.860 55.211 -2.351 RESID 80 (E): CB 29.673 29.673 31.217 -1.544 RESID 81 (L): N 125.771 125.771 129.071 -3.300 RESID 81 (L): HA 4.966 4.966 4.612 0.354 RESID 81 (L): CA 51.014 51.014 55.506 -4.492 RESID 81 (L): CB 42.550 42.550 43.005 -0.455 RESID 82 (K): N 128.076 128.076 126.816 1.260 RESID 82 (K): HA 5.245 5.245 5.513 -0.268 RESID 82 (K): CA 52.332 52.332 54.524 -2.192 RESID 82 (K): CB 32.179 32.179 35.516 -3.337 RESID 83 (V): N 124.216 124.216 116.951 7.265 RESID 83 (V): HA 4.908 4.908 5.158 -0.250 RESID 83 (V): CA 58.380 58.380 60.224 -1.844 RESID 83 (V): CB 32.168 32.168 35.675 -3.507 RESID 84 (I): N 129.084 129.084 125.283 3.801 RESID 84 (I): HA 4.530 4.530 4.403 0.127 RESID 84 (I): CA 58.406 58.406 60.541 -2.135 RESID 84 (I): CB 38.166 38.166 39.922 -1.756 RESID 85 (I): N 127.360 127.360 127.801 -0.441 RESID 85 (I): HA 4.585 4.585 4.489 0.096 RESID 85 (I): CA 58.460 58.460 60.417 -1.957 RESID 85 (I): CB 38.498 38.498 39.685 -1.187 RESID 86 (N): N 128.337 128.337 121.838 6.499 RESID 86 (N): HA 4.766 4.766 4.941 -0.175 RESID 86 (N): CA 50.182 50.182 52.502 -2.320 RESID 86 (N): CB 36.891 36.891 40.531 -3.640 RESID 87 (R): N 119.368 119.368 121.025 -1.657 RESID 87 (R): HA 3.991 3.991 4.342 -0.351 RESID 87 (R): CA 54.198 54.198 56.456 -2.258 RESID 87 (R): CB 28.403 28.403 30.822 -2.419 RESID 88 (N): N 125.082 125.082 123.606 1.476 RESID 88 (N): HA 4.725 4.725 4.654 0.071 RESID 88 (N): CA 49.103 49.103 52.840 -3.737 RESID 88 (N): CB 34.757 34.757 39.757 -5.000 RESID 89 (E): N 125.309 125.309 122.574 2.735 RESID 89 (E): HA 4.358 4.358 4.424 -0.066 RESID 89 (E): CA 53.013 53.013 56.227 -3.214 RESID 89 (E): CB 27.084 27.084 29.942 -2.858 RESID 90 (T): N 112.516 112.516 112.852 -0.336 RESID 90 (T): HA 4.534 4.534 4.592 -0.058 RESID 90 (T): CA 58.161 58.161 60.211 -2.050 RESID 90 (T): CB 68.409 68.409 71.787 -3.378 RESID 91 (N): N 116.717 116.717 118.070 -1.353 RESID 91 (N): HA 4.707 4.707 4.712 -0.005 RESID 91 (N): CA 49.796 49.796 52.332 -2.536 RESID 91 (N): CB 35.474 35.474 37.282 -1.808 RESID 92 (A): N 122.025 122.025 122.940 -0.915 RESID 92 (A): HA 4.636 4.636 4.596 0.040 RESID 92 (A): CA 48.049 48.049 50.773 -2.724 RESID 92 (A): CB 19.716 19.716 21.085 -1.369 RESID 93 (S): N 115.895 115.895 115.918 -0.023 RESID 93 (S): HA 4.536 4.536 5.178 -0.642 RESID 93 (S): CA 54.865 54.865 56.814 -1.949 RESID 93 (S): CB 61.292 61.292 64.570 -3.278 RESID 94 (R): N 119.529 119.529 125.566 -6.037 RESID 94 (R): HA 4.914 4.914 4.615 0.299 RESID 94 (R): CA 52.096 52.096 54.103 -2.007 RESID 94 (R): CB 29.512 29.512 30.967 -1.455 RESID 95 (S): N 114.542 114.542 114.019 0.523 RESID 95 (S): HA 5.926 5.926 4.816 1.110 RESID 95 (S): CA 54.219 54.219 57.011 -2.792 RESID 95 (S): CB 65.271 65.271 64.945 0.326 RESID 96 (F): N 117.183 117.183 117.372 -0.189 RESID 96 (F): HA 5.338 5.338 4.962 0.376 RESID 96 (F): CA 54.480 54.480 56.383 -1.903 RESID 96 (F): CB 38.868 38.868 40.293 -1.425 RESID 97 (T): N 115.263 115.263 114.509 0.754 RESID 97 (T): HA 5.250 5.250 5.122 0.128 RESID 97 (T): CA 58.178 58.178 61.342 -3.164 RESID 97 (T): CB 69.068 69.068 72.122 -3.054 RESID 98 (V): N 125.442 125.442 122.707 2.735 RESID 98 (V): HA 4.857 4.857 4.350 0.507 RESID 98 (V): CA 57.409 57.409 61.202 -3.793 RESID 98 (V): CB 32.929 32.929 35.126 -2.197 RESID 99 (C): N 127.111 127.111 127.259 -0.148 RESID 99 (C): HA 5.346 5.346 5.194 0.152 RESID 99 (C): CA 53.951 53.951 56.635 -2.684 RESID 99 (C): CB 25.942 25.942 30.506 -4.564 RESID 100 (V): N 120.146 120.146 122.232 -2.086 RESID 100 (V): HA 5.383 5.383 5.055 0.328 RESID 100 (V): CA 55.713 55.713 58.968 -3.255 RESID 100 (V): CB 32.643 32.643 34.273 -1.630 RESID 101 (E): N 118.807 118.807 118.927 -0.120 RESID 101 (E): HA 4.752 4.752 4.380 0.372 RESID 101 (E): CA 51.435 51.435 53.523 -2.088 RESID 101 (E): CB 31.721 31.721 32.894 -1.173 RESID 102 (A): N 124.088 124.088 124.429 -0.341 RESID 102 (A): HA 3.857 3.857 4.839 -0.982 RESID 102 (A): CA 47.878 47.878 50.459 -2.581 RESID 102 (A): CB 18.025 18.025 19.799 -1.774 RESID 103 (G): N 111.186 111.186 109.000 2.186 RESID 103 (G): CA 44.643 44.643 45.331 -0.688 RESID 104 (N): N 123.092 123.092 125.339 -2.247 RESID 104 (N): HA 4.672 4.672 4.816 -0.144 RESID 104 (N): CA 50.696 50.696 53.010 -2.314 RESID 104 (N): CB 36.407 36.407 37.936 -1.529 RESID 105 (A): N 122.653 122.653 120.514 2.139 RESID 105 (A): HA 4.431 4.431 4.520 -0.089 RESID 105 (A): CA 48.668 48.668 51.817 -3.149 RESID 105 (A): CB 18.936 18.936 21.058 -2.122 RESID 106 (F): N 116.011 116.011 118.368 -2.357 RESID 106 (F): HA 5.417 5.417 5.012 0.405 RESID 106 (F): CA 53.558 53.558 57.424 -3.866 RESID 106 (F): CB 40.484 40.484 42.322 -1.839 RESID 107 (D): N 121.992 121.992 126.107 -4.115 RESID 107 (D): HA 4.594 4.594 4.778 -0.184 RESID 107 (D): CA 50.524 50.524 53.470 -2.946 RESID 107 (D): CB 43.091 43.091 42.693 0.398 RESID 108 (E): N 119.354 119.354 124.373 -5.019 RESID 108 (E): HA 5.009 5.009 4.707 0.302 RESID 108 (E): CA 51.988 51.988 55.425 -3.437 RESID 108 (E): CB 31.317 31.317 31.286 0.031 RESID 109 (F): N 122.098 122.098 122.054 0.044 RESID 109 (F): HA 4.958 4.958 4.874 0.084 RESID 109 (F): CA 52.787 52.787 56.448 -3.661 RESID 109 (F): CB 40.443 40.443 42.123 -1.681 RESID 110 (K): N 124.500 124.500 122.641 1.859 RESID 110 (K): HA 4.692 4.692 4.654 0.038 RESID 110 (K): CA 51.891 51.891 55.606 -3.715 RESID 110 (K): CB 33.012 33.012 34.806 -1.794 RESID 111 (F): N 125.010 125.010 122.329 2.681 RESID 111 (F): HA 4.754 4.754 5.592 -0.838 RESID 111 (F): CA 58.184 58.184 55.808 2.376 RESID 111 (F): CB 38.380 38.380 42.614 -4.234 RESID 112 (V): N 122.957 122.957 120.023 2.934 RESID 112 (V): HA 4.440 4.440 4.622 -0.182 RESID 112 (V): CA 58.256 58.256 61.195 -2.939 RESID 112 (V): CB 31.093 31.093 35.721 -4.628 RESID 113 (Q): N 130.864 130.864 125.634 5.230 RESID 113 (Q): HA 5.319 5.319 5.156 0.163 RESID 113 (Q): CA 51.119 51.119 54.022 -2.903 RESID 113 (Q): CB 28.164 28.164 32.401 -4.237 RESID 114 (D): N 126.272 126.272 125.519 0.753 RESID 114 (D): HA 4.327 4.327 4.480 -0.153 RESID 114 (D): CA 51.773 51.773 54.110 -2.337 RESID 114 (D): CB 39.855 39.855 42.755 -2.900 RESID 115 (A): N 120.134 120.134 122.597 -2.463 RESID 115 (A): HA 3.699 3.699 4.522 -0.823 RESID 115 (A): CA 48.901 48.901 52.081 -3.179 RESID 115 (A): CB 17.751 17.751 19.847 -2.096 RESID 116 (A): N 121.377 121.377 125.572 -4.195 RESID 116 (A): HA 3.953 3.953 4.242 -0.289 RESID 116 (A): CA 49.988 49.988 52.114 -2.126 RESID 116 (A): CB 16.200 16.200 18.882 -2.682 RESID 117 (K): N 121.536 121.536 125.692 -4.156 RESID 117 (K): HA 4.139 4.139 4.391 -0.252 RESID 117 (K): CA 53.646 53.646 55.831 -2.185 RESID 117 (K): CB 30.579 30.579 32.028 -1.449 N HA C CA CB H RESID 6 (D): 1.385 -0.122 ----- -2.681 -1.599 ----- RESID 7 (P): ----- -0.032 ----- -3.762 -2.283 ----- RESID 8 (D): 1.708 -0.167 ----- -2.246 -2.672 ----- RESID 9 (G): -1.140 ----- ----- -2.139 ----- ----- RESID 10 (L): 2.392 -0.438 ----- -0.864 -3.231 ----- RESID 11 (A): 2.952 -0.285 ----- -2.332 -2.420 ----- RESID 12 (D): -1.916 -0.154 ----- -2.542 -4.129 ----- RESID 13 (P): ----- -0.192 ----- -3.264 -3.299 ----- RESID 14 (M): 2.541 -0.944 ----- 0.839 -2.843 ----- RESID 15 (K): 1.987 -0.226 ----- -3.874 -1.332 ----- RESID 16 (W): -1.391 0.057 ----- -3.674 -2.462 ----- RESID 17 (S): 2.158 -0.240 ----- -2.616 -3.231 ----- RESID 18 (K): -1.140 0.045 ----- -1.758 -3.219 ----- RESID 19 (V): -1.169 -0.161 ----- -3.066 -2.884 ----- RESID 20 (P): ----- -0.222 ----- -2.566 -2.931 ----- RESID 21 (S): 2.943 -0.198 ----- -2.481 -2.614 ----- RESID 22 (G): -0.789 ----- ----- -2.106 ----- ----- RESID 23 (L): 1.157 -0.087 ----- -1.772 -1.969 ----- RESID 24 (K): 0.535 0.068 ----- -1.936 -1.114 ----- RESID 25 (N): 1.711 -0.154 ----- -2.189 -2.747 ----- RESID 26 (G): -1.118 ----- ----- -1.638 ----- ----- RESID 27 (E): -1.346 0.311 ----- -3.601 -0.527 ----- RESID 28 (L): -0.327 -0.045 ----- -3.333 1.175 ----- RESID 29 (K): 2.211 0.238 ----- -2.662 -3.828 ----- RESID 30 (V): 4.143 -0.276 ----- -2.518 -3.391 ----- RESID 31 (E): -0.768 -0.272 ----- -0.852 -3.013 ----- RESID 32 (A): 4.121 -0.246 ----- -1.487 -3.508 ----- RESID 33 (E): -2.646 -0.261 ----- -0.718 -3.110 ----- RESID 34 (G): -3.487 ----- ----- -4.636 ----- ----- RESID 35 (G): -0.489 ----- ----- -1.749 ----- ----- RESID 36 (S): 0.312 0.226 ----- -4.027 -1.846 ----- RESID 37 (S): 3.407 -0.017 ----- -2.168 -2.196 ----- RESID 38 (L): 3.445 0.044 ----- -2.624 -2.941 ----- RESID 39 (F): 0.712 -0.065 ----- -3.397 -1.316 ----- RESID 40 (A): -2.967 0.494 ----- -2.175 0.351 ----- RESID 41 (C): 2.125 0.153 ----- -5.282 -3.110 ----- RESID 42 (K): 5.164 -0.305 ----- -0.715 -1.673 ----- RESID 43 (N): -3.886 -0.080 ----- -2.860 -4.938 ----- RESID 44 (Y): 0.749 -0.112 ----- -2.502 -4.001 ----- RESID 45 (K): -1.107 -0.760 ----- -1.683 -2.736 ----- RESID 46 (S): -5.009 -0.284 ----- -4.933 -2.017 ----- RESID 47 (F): -1.638 -0.874 ----- -2.896 -5.462 ----- RESID 48 (W): -1.133 0.047 ----- -1.284 -1.485 ----- RESID 49 (I): -0.127 -0.110 ----- -1.047 -0.173 ----- RESID 50 (S): 2.133 -0.113 ----- -1.996 -1.429 ----- RESID 51 (S): -4.715 -0.126 ----- -2.023 -3.272 ----- RESID 52 (V): 0.872 -0.018 ----- -0.653 -3.466 ----- RESID 53 (K): 4.832 -0.008 ----- -2.993 -2.373 ----- RESID 54 (E): 3.875 -0.163 ----- -3.806 -1.478 ----- RESID 55 (E): 8.201 -0.634 ----- -1.352 -4.870 ----- RESID 56 (G): -3.824 ----- ----- -3.521 ----- ----- RESID 57 (K): 2.703 -0.162 ----- -2.167 -2.814 ----- RESID 58 (F): 0.727 -0.221 ----- 0.378 -2.868 ----- RESID 59 (K): -0.500 -0.142 ----- -4.637 -3.538 ----- RESID 60 (E): 3.034 -0.306 ----- -1.851 -3.377 ----- RESID 61 (N): 0.456 -0.248 ----- -2.942 -4.294 ----- RESID 62 (T): -1.651 -0.142 ----- -3.216 -2.713 ----- RESID 63 (S): 0.114 -0.045 ----- -3.597 -3.767 ----- RESID 64 (Y): -0.319 -0.030 ----- -2.179 -2.963 ----- RESID 65 (K): -2.532 0.180 ----- -3.923 -2.326 ----- RESID 66 (E): -1.305 0.113 ----- -2.385 -2.641 ----- RESID 67 (F): -0.298 -0.359 ----- -1.890 -2.873 ----- RESID 68 (D): 3.164 -0.750 ----- -2.505 -5.028 ----- RESID 69 (G): 5.718 ----- ----- -3.412 ----- ----- RESID 70 (G): 3.165 ----- ----- -1.594 ----- ----- RESID 71 (W): -1.590 0.027 ----- -2.822 -4.786 ----- RESID 72 (Y): -6.348 0.605 ----- -5.703 -2.496 ----- RESID 73 (L): -4.275 -0.093 ----- -2.149 -2.936 ----- RESID 74 (V): 0.242 0.217 ----- -2.826 -1.971 ----- RESID 75 (K): -1.026 0.193 ----- -2.913 -1.264 ----- RESID 76 (I): -2.327 0.699 ----- -4.004 -0.648 ----- RESID 77 (E): -0.828 -0.147 ----- -2.650 -1.148 ----- RESID 78 (D): 1.098 -0.168 ----- -3.474 -3.518 ----- RESID 79 (N): 3.076 -0.401 ----- -2.296 -5.777 ----- RESID 80 (E): -2.061 0.219 ----- -2.351 -1.544 ----- RESID 81 (L): -3.300 0.354 ----- -4.492 -0.455 ----- RESID 82 (K): 1.260 -0.268 ----- -2.192 -3.337 ----- RESID 83 (V): 7.265 -0.250 ----- -1.844 -3.507 ----- RESID 84 (I): 3.801 0.127 ----- -2.135 -1.756 ----- RESID 85 (I): -0.441 0.096 ----- -1.957 -1.187 ----- RESID 86 (N): 6.499 -0.175 ----- -2.320 -3.640 ----- RESID 87 (R): -1.657 -0.351 ----- -2.258 -2.419 ----- RESID 88 (N): 1.476 0.071 ----- -3.737 -5.000 ----- RESID 89 (E): 2.735 -0.066 ----- -3.214 -2.858 ----- RESID 90 (T): -0.336 -0.058 ----- -2.050 -3.378 ----- RESID 91 (N): -1.353 -0.005 ----- -2.536 -1.808 ----- RESID 92 (A): -0.915 0.040 ----- -2.724 -1.369 ----- RESID 93 (S): -0.023 -0.642 ----- -1.949 -3.278 ----- RESID 94 (R): -6.037 0.299 ----- -2.007 -1.455 ----- RESID 95 (S): 0.523 1.110 ----- -2.792 0.326 ----- RESID 96 (F): -0.189 0.376 ----- -1.903 -1.425 ----- RESID 97 (T): 0.754 0.128 ----- -3.164 -3.054 ----- RESID 98 (V): 2.735 0.507 ----- -3.793 -2.197 ----- RESID 99 (C): -0.148 0.152 ----- -2.684 -4.564 ----- RESID 100 (V): -2.086 0.328 ----- -3.255 -1.630 ----- RESID 101 (E): -0.120 0.372 ----- -2.088 -1.173 ----- RESID 102 (A): -0.341 -0.982 ----- -2.581 -1.774 ----- RESID 103 (G): 2.186 ----- ----- -0.688 ----- ----- RESID 104 (N): -2.247 -0.144 ----- -2.314 -1.529 ----- RESID 105 (A): 2.139 -0.089 ----- -3.149 -2.122 ----- RESID 106 (F): -2.357 0.405 ----- -3.866 -1.839 ----- RESID 107 (D): -4.115 -0.184 ----- -2.946 0.398 ----- RESID 108 (E): -5.019 0.302 ----- -3.437 0.031 ----- RESID 109 (F): 0.044 0.084 ----- -3.661 -1.681 ----- RESID 110 (K): 1.859 0.038 ----- -3.715 -1.794 ----- RESID 111 (F): 2.681 -0.838 ----- 2.376 -4.234 ----- RESID 112 (V): 2.934 -0.182 ----- -2.939 -4.628 ----- RESID 113 (Q): 5.230 0.163 ----- -2.903 -4.237 ----- RESID 114 (D): 0.753 -0.153 ----- -2.337 -2.900 ----- RESID 115 (A): -2.463 -0.823 ----- -3.179 -2.096 ----- RESID 116 (A): -4.195 -0.289 ----- -2.126 -2.682 ----- RESID 117 (K): -4.156 -0.252 ----- -2.185 -1.449 ----- DATA CS_STAT_INFO N RMS: 2.831 ppm Count: 110 Average Difference: -0.236 +/- 2.834 ppm DATA CS_STAT_INFO HA RMS: 0.433 ppm Count: 112 Average Difference: 0.103 +/- 0.422 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.793 ppm Count: 113 Average Difference: 2.548 +/- 1.151 ppm DATA CS_STAT_INFO CB RMS: 2.876 ppm Count: 104 Average Difference: 2.548 +/- 1.339 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.267 116.267 118.014 -1.747 RESID 5 (S): HA 4.349 4.349 4.640 -0.291 RESID 5 (S): CA 55.478 55.478 57.367 -1.889 RESID 5 (S): CB 61.191 61.191 64.828 -3.637 RESID 6 (D): N 123.039 123.039 120.673 2.366 RESID 6 (D): HA 4.827 4.827 4.997 -0.170 RESID 6 (D): CA 49.671 49.671 52.039 -2.368 RESID 6 (D): CB 38.656 38.656 39.987 -1.331 RESID 7 (P): HA 4.317 4.317 4.305 0.012 RESID 7 (P): CA 61.147 61.147 64.028 -2.881 RESID 7 (P): CB 29.478 29.478 32.123 -2.644 RESID 8 (D): N 119.159 119.159 119.396 -0.237 RESID 8 (D): HA 4.565 4.565 4.865 -0.300 RESID 8 (D): CA 51.860 51.860 53.715 -1.855 RESID 8 (D): CB 38.725 38.725 40.350 -1.625 RESID 9 (G): N 108.837 108.837 107.825 1.012 RESID 9 (G): CA 43.136 43.136 45.337 -2.201 RESID 10 (L): N 121.571 121.571 120.090 1.481 RESID 10 (L): HA 4.267 4.267 4.773 -0.506 RESID 10 (L): CA 52.391 52.391 54.086 -1.695 RESID 10 (L): CB 39.863 39.863 42.833 -2.970 RESID 11 (A): N 125.169 125.169 122.737 2.432 RESID 11 (A): HA 4.336 4.336 4.503 -0.167 RESID 11 (A): CA 48.984 48.984 51.396 -2.412 RESID 11 (A): CB 17.182 17.182 19.982 -2.800 RESID 12 (D): N 122.672 122.672 121.222 1.450 RESID 12 (D): HA 4.736 4.736 5.115 -0.379 RESID 12 (D): CA 49.702 49.702 51.547 -1.845 RESID 12 (D): CB 37.831 37.831 43.067 -5.236 RESID 13 (P): HA 4.304 4.304 4.478 -0.174 RESID 13 (P): CA 59.600 59.600 62.662 -3.062 RESID 13 (P): CB 29.516 29.516 32.397 -2.881 RESID 14 (M): N 120.151 120.151 120.092 0.059 RESID 14 (M): HA 3.780 3.780 4.702 -0.922 RESID 14 (M): CA 55.822 55.822 55.867 -0.045 RESID 14 (M): CB 30.909 30.909 33.148 -2.239 RESID 15 (K): N 123.897 123.897 121.846 2.051 RESID 15 (K): HA 4.457 4.457 4.639 -0.182 RESID 15 (K): CA 51.407 51.407 55.538 -4.131 RESID 15 (K): CB 32.453 32.453 34.657 -2.204 RESID 16 (W): N 125.776 125.776 126.768 -0.992 RESID 16 (W): HA 5.075 5.075 5.373 -0.298 RESID 16 (W): CA 53.652 53.652 56.477 -2.825 RESID 16 (W): CB 28.000 28.000 29.858 -1.858 RESID 17 (S): N 120.772 120.772 120.254 0.518 RESID 17 (S): HA 4.403 4.403 4.455 -0.053 RESID 17 (S): CA 56.167 56.167 59.943 -3.776 RESID 17 (S): CB 60.833 60.833 63.435 -2.602 RESID 18 (K): N 121.096 121.096 120.889 0.207 RESID 18 (K): HA 4.718 4.718 4.634 0.084 RESID 18 (K): CA 53.735 53.735 55.774 -2.039 RESID 18 (K): CB 32.917 32.917 35.971 -3.054 RESID 19 (V): N 116.358 116.358 118.667 -2.309 RESID 19 (V): HA 4.423 4.423 4.778 -0.355 RESID 19 (V): CA 55.230 55.230 58.326 -3.096 RESID 19 (V): CB 31.026 31.026 33.820 -2.794 RESID 20 (P): HA 4.303 4.303 4.453 -0.150 RESID 20 (P): CA 59.770 59.770 62.267 -2.497 RESID 20 (P): CB 29.553 29.553 32.328 -2.775 RESID 21 (S): N 118.882 118.882 116.962 1.920 RESID 21 (S): HA 4.084 4.084 4.196 -0.112 RESID 21 (S): CA 57.657 57.657 60.274 -2.617 RESID 21 (S): CB 60.173 60.173 62.807 -2.634 RESID 22 (G): N 109.523 109.523 110.317 -0.794 RESID 22 (G): CA 42.404 42.404 44.717 -2.313 RESID 23 (L): N 123.003 123.003 122.105 0.898 RESID 23 (L): HA 4.034 4.034 4.304 -0.270 RESID 23 (L): CA 53.603 53.603 55.367 -1.764 RESID 23 (L): CB 40.071 40.071 42.327 -2.256 RESID 24 (K): N 129.004 129.004 128.321 0.683 RESID 24 (K): HA 4.510 4.510 4.484 0.026 RESID 24 (K): CA 53.237 53.237 55.720 -2.483 RESID 24 (K): CB 32.161 32.161 33.979 -1.818 RESID 25 (N): N 126.336 126.336 124.404 1.932 RESID 25 (N): HA 4.324 4.324 4.438 -0.114 RESID 25 (N): CA 51.620 51.620 54.308 -2.688 RESID 25 (N): CB 34.985 34.985 38.103 -3.119 RESID 26 (G): N 103.076 103.076 103.159 -0.083 RESID 26 (G): CA 43.549 43.549 44.802 -1.253 RESID 27 (E): N 120.878 120.878 122.860 -1.982 RESID 27 (E): HA 5.202 5.202 5.068 0.134 RESID 27 (E): CA 51.233 51.233 55.430 -4.197 RESID 27 (E): CB 30.761 30.761 31.434 -0.673 RESID 28 (L): N 128.583 128.583 125.417 3.166 RESID 28 (L): HA 4.555 4.555 4.463 0.092 RESID 28 (L): CA 50.324 50.324 52.611 -2.287 RESID 28 (L): CB 43.517 43.517 41.055 2.462 RESID 29 (K): N 127.554 127.554 125.063 2.491 RESID 29 (K): HA 4.901 4.901 4.774 0.127 RESID 29 (K): CA 52.839 52.839 56.355 -3.516 RESID 29 (K): CB 29.523 29.523 33.419 -3.896 RESID 30 (V): N 127.915 127.915 122.072 5.843 RESID 30 (V): HA 4.184 4.184 4.344 -0.160 RESID 30 (V): CA 58.308 58.308 60.228 -1.920 RESID 30 (V): CB 32.270 32.270 35.860 -3.590 RESID 31 (E): N 125.151 125.151 120.133 5.018 RESID 31 (E): HA 4.361 4.361 4.565 -0.204 RESID 31 (E): CA 54.100 54.100 54.405 -0.305 RESID 31 (E): CB 27.703 27.703 32.228 -4.525 RESID 32 (A): N 126.271 126.271 123.533 2.738 RESID 32 (A): HA 4.016 4.016 4.290 -0.274 RESID 32 (A): CA 53.127 53.127 52.726 0.401 RESID 32 (A): CB 15.266 15.266 17.176 -1.910 RESID 33 (E): N 113.076 113.076 116.555 -3.479 RESID 33 (E): HA 3.965 3.965 4.499 -0.534 RESID 33 (E): CA 55.985 55.985 56.269 -0.284 RESID 33 (E): CB 26.929 26.929 32.232 -5.303 RESID 34 (G): N 104.905 104.905 107.884 -2.979 RESID 34 (G): CA 40.707 40.707 45.185 -4.478 RESID 35 (G): N 105.946 105.946 106.210 -0.264 RESID 35 (G): CA 42.988 42.988 45.182 -2.194 RESID 36 (S): N 116.044 116.044 114.144 1.900 RESID 36 (S): HA 5.539 5.539 5.448 0.091 RESID 36 (S): CA 54.323 54.323 57.233 -2.910 RESID 36 (S): CB 62.808 62.808 66.047 -3.240 RESID 37 (S): N 119.501 119.501 113.742 5.759 RESID 37 (S): HA 4.712 4.712 4.702 0.010 RESID 37 (S): CA 55.548 55.548 57.143 -1.595 RESID 37 (S): CB 63.943 63.943 66.590 -2.647 RESID 38 (L): N 125.962 125.962 121.877 4.085 RESID 38 (L): HA 5.253 5.253 5.202 0.051 RESID 38 (L): CA 51.782 51.782 54.670 -2.889 RESID 38 (L): CB 42.834 42.834 45.956 -3.122 RESID 39 (F): N 124.707 124.707 123.492 1.215 RESID 39 (F): HA 5.139 5.139 5.400 -0.261 RESID 39 (F): CA 52.131 52.131 55.891 -3.760 RESID 39 (F): CB 38.952 38.952 41.489 -2.537 RESID 40 (A): N 124.994 124.994 127.242 -2.248 RESID 40 (A): HA 5.635 5.635 5.056 0.579 RESID 40 (A): CA 48.301 48.301 50.571 -2.270 RESID 40 (A): CB 19.446 19.446 19.541 -0.095 RESID 41 (C): N 125.757 125.757 125.670 0.087 RESID 41 (C): HA 4.146 4.146 3.930 0.216 RESID 41 (C): CA 56.465 56.465 59.418 -2.953 RESID 41 (C): CB 25.973 25.973 27.110 -1.137 RESID 42 (K): N 129.019 129.019 125.557 3.462 RESID 42 (K): HA 4.260 4.260 4.125 0.135 RESID 42 (K): CA 54.851 54.851 58.291 -3.440 RESID 42 (K): CB 32.107 32.107 32.793 -0.686 RESID 43 (N): N 113.240 113.240 116.292 -3.052 RESID 43 (N): HA 4.525 4.525 4.622 -0.097 RESID 43 (N): CA 50.235 50.235 53.206 -2.971 RESID 43 (N): CB 34.861 34.861 39.769 -4.908 RESID 44 (Y): N 119.335 119.335 118.480 0.855 RESID 44 (Y): HA 4.557 4.557 4.664 -0.107 RESID 44 (Y): CA 55.718 55.718 57.156 -1.438 RESID 44 (Y): CB 37.372 37.372 39.730 -2.358 RESID 45 (K): N 120.676 120.676 124.836 -4.160 RESID 45 (K): HA 4.036 4.036 4.551 -0.515 RESID 45 (K): CA 54.538 54.538 56.512 -1.974 RESID 45 (K): CB 30.233 30.233 31.300 -1.067 RESID 46 (S): N 108.797 108.797 113.632 -4.835 RESID 46 (S): HA 4.388 4.388 4.741 -0.353 RESID 46 (S): CA 53.664 53.664 58.032 -4.368 RESID 46 (S): CB 61.810 61.810 64.363 -2.553 RESID 47 (F): N 117.325 117.325 120.217 -2.892 RESID 47 (F): HA 4.642 4.642 5.333 -0.691 RESID 47 (F): CA 53.617 53.617 55.594 -1.977 RESID 47 (F): CB 37.101 37.101 41.925 -4.824 RESID 48 (W): N 117.090 117.090 118.231 -1.141 RESID 48 (W): HA 5.235 5.235 5.003 0.232 RESID 48 (W): CA 53.492 53.492 55.849 -2.357 RESID 48 (W): CB 29.895 29.895 30.892 -0.997 RESID 49 (I): N 119.682 119.682 119.338 0.344 RESID 49 (I): HA 4.031 4.031 4.714 -0.683 RESID 49 (I): CA 60.473 60.473 61.063 -0.590 RESID 49 (I): CB 36.436 36.436 38.253 -1.817 RESID 50 (S): N 124.071 124.071 121.152 2.919 RESID 50 (S): HA 4.708 4.708 4.959 -0.251 RESID 50 (S): CA 56.110 56.110 57.610 -1.500 RESID 50 (S): CB 63.816 63.816 64.742 -0.925 RESID 51 (S): N 111.253 111.253 115.154 -3.901 RESID 51 (S): HA 4.557 4.557 4.967 -0.410 RESID 51 (S): CA 55.564 55.564 57.649 -2.085 RESID 51 (S): CB 62.821 62.821 66.582 -3.760 RESID 52 (V): N 121.147 121.147 119.177 1.970 RESID 52 (V): HA 4.731 4.731 4.608 0.123 RESID 52 (V): CA 59.126 59.126 59.853 -0.727 RESID 52 (V): CB 32.500 32.500 36.363 -3.863 RESID 53 (K): N 126.128 126.128 122.207 3.921 RESID 53 (K): HA 5.007 5.007 4.937 0.070 RESID 53 (K): CA 51.723 51.723 54.122 -2.399 RESID 53 (K): CB 33.772 33.772 35.364 -1.593 RESID 54 (E): N 124.160 124.160 122.747 1.413 RESID 54 (E): HA 4.758 4.758 4.184 0.574 RESID 54 (E): CA 53.259 53.259 55.786 -2.527 RESID 54 (E): CB 31.059 31.059 32.186 -1.127 RESID 55 (E): N 127.218 127.218 119.239 7.979 RESID 55 (E): HA 3.908 3.908 4.529 -0.622 RESID 55 (E): CA 54.546 54.546 56.436 -1.890 RESID 55 (E): CB 25.294 25.294 29.981 -4.687 RESID 56 (G): N 104.894 104.894 108.474 -3.580 RESID 56 (G): CA 42.881 42.881 46.561 -3.680 RESID 57 (K): N 120.444 120.444 117.848 2.596 RESID 57 (K): HA 4.564 4.564 4.720 -0.156 RESID 57 (K): CA 51.959 51.959 53.835 -1.876 RESID 57 (K): CB 32.188 32.188 35.070 -2.882 RESID 58 (F): N 121.824 121.824 120.878 0.946 RESID 58 (F): HA 4.771 4.771 5.383 -0.612 RESID 58 (F): CA 56.165 56.165 56.796 -0.631 RESID 58 (F): CB 36.902 36.902 40.455 -3.553 RESID 59 (K): N 123.205 123.205 119.800 3.405 RESID 59 (K): HA 4.451 4.451 4.710 -0.259 RESID 59 (K): CA 50.985 50.985 54.949 -3.964 RESID 59 (K): CB 29.791 29.791 35.371 -5.580 RESID 60 (E): N 122.647 122.647 119.931 2.716 RESID 60 (E): HA 4.260 4.260 4.143 0.117 RESID 60 (E): CA 53.906 53.906 56.813 -2.907 RESID 60 (E): CB 27.663 27.663 30.186 -2.523 RESID 61 (N): N 119.907 119.907 116.305 3.602 RESID 61 (N): HA 4.845 4.845 4.169 0.676 RESID 61 (N): CA 50.752 50.752 52.355 -1.603 RESID 61 (N): CB 36.023 36.023 41.248 -5.226 RESID 62 (T): N 113.271 113.271 113.054 0.217 RESID 62 (T): HA 4.308 4.308 4.431 -0.123 RESID 62 (T): CA 59.310 59.310 62.661 -3.351 RESID 62 (T): CB 66.813 66.813 69.327 -2.514 RESID 63 (S): N 116.521 116.521 115.928 0.593 RESID 63 (S): HA 4.650 4.650 4.264 0.386 RESID 63 (S): CA 54.094 54.094 57.386 -3.292 RESID 63 (S): CB 61.617 61.617 64.803 -3.186 RESID 64 (Y): N 120.183 120.183 117.644 2.539 RESID 64 (Y): HA 4.838 4.838 5.014 -0.176 RESID 64 (Y): CA 56.403 56.403 57.015 -0.612 RESID 64 (Y): CB 36.569 36.569 37.948 -1.379 RESID 65 (K): N 115.195 115.195 115.974 -0.779 RESID 65 (K): HA 4.721 4.721 4.490 0.231 RESID 65 (K): CA 52.706 52.706 56.870 -4.164 RESID 65 (K): CB 31.820 31.820 34.304 -2.484 RESID 66 (E): N 117.231 117.231 117.078 0.153 RESID 66 (E): HA 5.213 5.213 4.931 0.282 RESID 66 (E): CA 52.613 52.613 55.327 -2.714 RESID 66 (E): CB 30.793 30.793 34.053 -3.260 RESID 67 (F): N 121.532 121.532 117.958 3.574 RESID 67 (F): HA 4.430 4.430 4.797 -0.367 RESID 67 (F): CA 56.269 56.269 57.226 -0.957 RESID 67 (F): CB 40.275 40.275 43.454 -3.179 RESID 68 (D): N 128.157 128.157 123.749 4.408 RESID 68 (D): HA 4.428 4.428 5.039 -0.611 RESID 68 (D): CA 49.556 49.556 52.506 -2.950 RESID 68 (D): CB 38.424 38.424 42.764 -4.340 RESID 69 (G): N 114.151 114.151 112.192 1.959 RESID 69 (G): CA 40.899 40.899 44.140 -3.241 RESID 70 (G): N 113.714 113.714 110.326 3.388 RESID 70 (G): CA 43.994 43.994 45.579 -1.585 RESID 71 (W): N 117.823 117.823 121.621 -3.798 RESID 71 (W): HA 4.808 4.808 4.541 0.267 RESID 71 (W): CA 52.777 52.777 56.577 -3.800 RESID 71 (W): CB 25.645 25.645 30.223 -4.578 RESID 72 (Y): N 114.204 114.204 119.985 -5.781 RESID 72 (Y): HA 5.125 5.125 4.954 0.171 RESID 72 (Y): CA 51.435 51.435 57.492 -6.057 RESID 72 (Y): CB 38.620 38.620 39.694 -1.074 RESID 73 (L): N 121.469 121.469 127.727 -6.258 RESID 73 (L): HA 4.767 4.767 5.045 -0.278 RESID 73 (L): CA 51.332 51.332 53.166 -1.834 RESID 73 (L): CB 43.403 43.403 45.897 -2.494 RESID 74 (V): N 124.558 124.558 126.078 -1.520 RESID 74 (V): HA 4.783 4.783 4.697 0.086 RESID 74 (V): CA 57.812 57.812 61.082 -3.270 RESID 74 (V): CB 31.820 31.820 33.902 -2.082 RESID 75 (K): N 125.824 125.824 126.634 -0.810 RESID 75 (K): HA 5.110 5.110 5.011 0.099 RESID 75 (K): CA 52.804 52.804 55.686 -2.882 RESID 75 (K): CB 34.575 34.575 37.031 -2.456 RESID 76 (I): N 124.647 124.647 125.390 -0.743 RESID 76 (I): HA 5.078 5.078 4.837 0.241 RESID 76 (I): CA 57.367 57.367 60.426 -3.059 RESID 76 (I): CB 37.593 37.593 39.607 -2.014 RESID 77 (E): N 128.081 128.081 127.494 0.587 RESID 77 (E): HA 4.444 4.444 4.676 -0.232 RESID 77 (E): CA 52.471 52.471 55.152 -2.681 RESID 77 (E): CB 29.914 29.914 32.287 -2.373 RESID 78 (D): N 126.158 126.158 125.377 0.781 RESID 78 (D): HA 4.100 4.100 4.309 -0.209 RESID 78 (D): CA 54.063 54.063 57.410 -3.348 RESID 78 (D): CB 36.738 36.738 40.355 -3.617 RESID 79 (N): N 118.653 118.653 116.342 2.311 RESID 79 (N): HA 4.646 4.646 4.983 -0.337 RESID 79 (N): CA 51.209 51.209 53.351 -2.142 RESID 79 (N): CB 35.350 35.350 40.714 -5.364 RESID 80 (E): N 120.378 120.378 122.369 -1.991 RESID 80 (E): HA 5.509 5.509 5.266 0.243 RESID 80 (E): CA 52.860 52.860 55.365 -2.505 RESID 80 (E): CB 29.673 29.673 31.194 -1.521 RESID 81 (L): N 125.771 125.771 129.310 -3.539 RESID 81 (L): HA 4.966 4.966 4.946 0.020 RESID 81 (L): CA 51.014 51.014 55.018 -4.004 RESID 81 (L): CB 42.550 42.550 43.162 -0.612 RESID 82 (K): N 128.076 128.076 127.060 1.016 RESID 82 (K): HA 5.245 5.245 5.302 -0.057 RESID 82 (K): CA 52.332 52.332 55.027 -2.695 RESID 82 (K): CB 32.179 32.179 34.872 -2.693 RESID 83 (V): N 124.216 124.216 120.652 3.564 RESID 83 (V): HA 4.908 4.908 4.997 -0.089 RESID 83 (V): CA 58.380 58.380 60.367 -1.987 RESID 83 (V): CB 32.168 32.168 36.503 -4.335 RESID 84 (I): N 129.084 129.084 125.775 3.309 RESID 84 (I): HA 4.530 4.530 4.711 -0.181 RESID 84 (I): CA 58.406 58.406 59.968 -1.562 RESID 84 (I): CB 38.166 38.166 41.816 -3.650 RESID 85 (I): N 127.360 127.360 123.591 3.769 RESID 85 (I): HA 4.585 4.585 4.848 -0.263 RESID 85 (I): CA 58.460 58.460 59.349 -0.889 RESID 85 (I): CB 38.498 38.498 40.961 -2.463 RESID 86 (N): N 128.337 128.337 122.923 5.414 RESID 86 (N): HA 4.766 4.766 4.971 -0.205 RESID 86 (N): CA 50.182 50.182 52.572 -2.390 RESID 86 (N): CB 36.891 36.891 40.445 -3.554 RESID 87 (R): N 119.368 119.368 119.867 -0.499 RESID 87 (R): HA 3.991 3.991 4.102 -0.111 RESID 87 (R): CA 54.198 54.198 56.801 -2.603 RESID 87 (R): CB 28.403 28.403 30.946 -2.543 RESID 88 (N): N 125.082 125.082 121.437 3.645 RESID 88 (N): HA 4.725 4.725 4.511 0.214 RESID 88 (N): CA 49.103 49.103 52.910 -3.807 RESID 88 (N): CB 34.757 34.757 39.426 -4.669 RESID 89 (E): N 125.309 125.309 121.969 3.340 RESID 89 (E): HA 4.358 4.358 4.349 0.009 RESID 89 (E): CA 53.013 53.013 56.096 -3.083 RESID 89 (E): CB 27.084 27.084 29.513 -2.429 RESID 90 (T): N 112.516 112.516 111.280 1.236 RESID 90 (T): HA 4.534 4.534 4.550 -0.016 RESID 90 (T): CA 58.161 58.161 60.226 -2.065 RESID 90 (T): CB 68.409 68.409 72.462 -4.053 RESID 91 (N): N 116.717 116.717 119.851 -3.134 RESID 91 (N): HA 4.707 4.707 4.850 -0.143 RESID 91 (N): CA 49.796 49.796 53.353 -3.557 RESID 91 (N): CB 35.474 35.474 38.234 -2.760 RESID 92 (A): N 122.025 122.025 123.042 -1.017 RESID 92 (A): HA 4.636 4.636 4.624 0.012 RESID 92 (A): CA 48.049 48.049 50.425 -2.376 RESID 92 (A): CB 19.716 19.716 20.541 -0.825 RESID 93 (S): N 115.895 115.895 119.600 -3.705 RESID 93 (S): HA 4.536 4.536 4.754 -0.218 RESID 93 (S): CA 54.865 54.865 58.633 -3.768 RESID 93 (S): CB 61.292 61.292 64.185 -2.893 RESID 94 (R): N 119.529 119.529 118.944 0.585 RESID 94 (R): HA 4.914 4.914 4.721 0.193 RESID 94 (R): CA 52.096 52.096 54.724 -2.628 RESID 94 (R): CB 29.512 29.512 32.845 -3.333 RESID 95 (S): N 114.542 114.542 113.349 1.193 RESID 95 (S): HA 5.926 5.926 5.021 0.905 RESID 95 (S): CA 54.219 54.219 57.464 -3.245 RESID 95 (S): CB 65.271 65.271 66.319 -1.048 RESID 96 (F): N 117.183 117.183 118.454 -1.271 RESID 96 (F): HA 5.338 5.338 4.973 0.365 RESID 96 (F): CA 54.480 54.480 56.935 -2.455 RESID 96 (F): CB 38.868 38.868 43.810 -4.942 RESID 97 (T): N 115.263 115.263 118.436 -3.173 RESID 97 (T): HA 5.250 5.250 4.956 0.294 RESID 97 (T): CA 58.178 58.178 61.865 -3.687 RESID 97 (T): CB 69.068 69.068 70.386 -1.319 RESID 98 (V): N 125.442 125.442 128.183 -2.741 RESID 98 (V): HA 4.857 4.857 4.215 0.642 RESID 98 (V): CA 57.409 57.409 60.631 -3.222 RESID 98 (V): CB 32.929 32.929 30.181 2.748 RESID 99 (C): N 127.111 127.111 127.609 -0.498 RESID 99 (C): HA 5.346 5.346 4.721 0.625 RESID 99 (C): CA 53.951 53.951 59.299 -5.348 RESID 99 (C): CB 25.942 25.942 27.691 -1.749 RESID 100 (V): N 120.146 120.146 123.242 -3.096 RESID 100 (V): HA 5.383 5.383 5.268 0.115 RESID 100 (V): CA 55.713 55.713 59.129 -3.416 RESID 100 (V): CB 32.643 32.643 35.399 -2.756 RESID 101 (E): N 118.807 118.807 122.337 -3.530 RESID 101 (E): HA 4.752 4.752 4.878 -0.126 RESID 101 (E): CA 51.435 51.435 54.654 -3.219 RESID 101 (E): CB 31.721 31.721 33.713 -1.992 RESID 102 (A): N 124.088 124.088 127.728 -3.640 RESID 102 (A): HA 3.857 3.857 4.753 -0.896 RESID 102 (A): CA 47.878 47.878 50.231 -2.353 RESID 102 (A): CB 18.025 18.025 20.950 -2.925 RESID 103 (G): N 111.186 111.186 106.236 4.950 RESID 103 (G): CA 44.643 44.643 47.426 -2.783 RESID 104 (N): N 123.092 123.092 115.729 7.363 RESID 104 (N): HA 4.672 4.672 4.752 -0.080 RESID 104 (N): CA 50.696 50.696 53.153 -2.457 RESID 104 (N): CB 36.407 36.407 39.832 -3.425 RESID 105 (A): N 122.653 122.653 120.314 2.339 RESID 105 (A): HA 4.431 4.431 4.151 0.280 RESID 105 (A): CA 48.668 48.668 50.443 -1.775 RESID 105 (A): CB 18.936 18.936 21.287 -2.351 RESID 106 (F): N 116.011 116.011 114.592 1.419 RESID 106 (F): HA 5.417 5.417 4.947 0.470 RESID 106 (F): CA 53.558 53.558 55.248 -1.690 RESID 106 (F): CB 40.484 40.484 42.299 -1.815 RESID 107 (D): N 121.992 121.992 119.282 2.710 RESID 107 (D): HA 4.594 4.594 4.894 -0.300 RESID 107 (D): CA 50.524 50.524 52.658 -2.134 RESID 107 (D): CB 43.091 43.091 45.204 -2.113 RESID 108 (E): N 119.354 119.354 120.735 -1.381 RESID 108 (E): HA 5.009 5.009 4.684 0.325 RESID 108 (E): CA 51.988 51.988 55.538 -3.550 RESID 108 (E): CB 31.317 31.317 32.318 -1.001 RESID 109 (F): N 122.098 122.098 125.860 -3.762 RESID 109 (F): HA 4.958 4.958 4.935 0.023 RESID 109 (F): CA 52.787 52.787 54.351 -1.564 RESID 109 (F): CB 40.443 40.443 39.780 0.663 RESID 110 (K): N 124.500 124.500 126.707 -2.207 RESID 110 (K): HA 4.692 4.692 4.711 -0.019 RESID 110 (K): CA 51.891 51.891 56.116 -4.225 RESID 110 (K): CB 33.012 33.012 32.411 0.601 RESID 111 (F): N 125.010 125.010 126.171 -1.161 RESID 111 (F): HA 4.754 4.754 4.832 -0.078 RESID 111 (F): CA 58.184 58.184 59.482 -1.298 RESID 111 (F): CB 38.380 38.380 40.562 -2.182 RESID 112 (V): N 122.957 122.957 122.699 0.258 RESID 112 (V): HA 4.440 4.440 4.671 -0.231 RESID 112 (V): CA 58.256 58.256 61.573 -3.317 RESID 112 (V): CB 31.093 31.093 33.796 -2.703 RESID 113 (Q): N 130.864 130.864 126.853 4.011 RESID 113 (Q): HA 5.319 5.319 4.515 0.804 RESID 113 (Q): CA 51.119 51.119 55.651 -4.532 RESID 113 (Q): CB 28.164 28.164 30.515 -2.351 RESID 114 (D): N 126.272 126.272 126.707 -0.435 RESID 114 (D): HA 4.327 4.327 4.534 -0.207 RESID 114 (D): CA 51.773 51.773 55.002 -3.229 RESID 114 (D): CB 39.855 39.855 42.322 -2.467 RESID 115 (A): N 120.134 120.134 120.825 -0.691 RESID 115 (A): HA 3.699 3.699 4.526 -0.827 RESID 115 (A): CA 48.901 48.901 51.395 -2.494 RESID 115 (A): CB 17.751 17.751 20.817 -3.066 RESID 116 (A): N 121.377 121.377 123.630 -2.253 RESID 116 (A): HA 3.953 3.953 4.495 -0.542 RESID 116 (A): CA 49.988 49.988 50.931 -0.943 RESID 116 (A): CB 16.200 16.200 19.793 -3.592 RESID 117 (K): N 121.536 121.536 125.923 -4.387 RESID 117 (K): HA 4.139 4.139 4.309 -0.170 RESID 117 (K): CA 53.646 53.646 55.879 -2.233 RESID 117 (K): CB 30.579 30.579 30.969 -0.390 N HA C CA CB H RESID 6 (D): 2.366 -0.170 ----- -2.368 -1.331 ----- RESID 7 (P): ----- 0.012 ----- -2.881 -2.644 ----- RESID 8 (D): -0.237 -0.300 ----- -1.855 -1.625 ----- RESID 9 (G): 1.012 ----- ----- -2.201 ----- ----- RESID 10 (L): 1.481 -0.506 ----- -1.695 -2.970 ----- RESID 11 (A): 2.432 -0.167 ----- -2.412 -2.800 ----- RESID 12 (D): 1.450 -0.379 ----- -1.845 -5.236 ----- RESID 13 (P): ----- -0.174 ----- -3.062 -2.881 ----- RESID 14 (M): 0.059 -0.922 ----- -0.045 -2.239 ----- RESID 15 (K): 2.051 -0.182 ----- -4.131 -2.204 ----- RESID 16 (W): -0.992 -0.298 ----- -2.825 -1.858 ----- RESID 17 (S): 0.518 -0.053 ----- -3.776 -2.602 ----- RESID 18 (K): 0.207 0.084 ----- -2.039 -3.054 ----- RESID 19 (V): -2.309 -0.355 ----- -3.096 -2.794 ----- RESID 20 (P): ----- -0.150 ----- -2.497 -2.775 ----- RESID 21 (S): 1.920 -0.112 ----- -2.617 -2.634 ----- RESID 22 (G): -0.794 ----- ----- -2.313 ----- ----- RESID 23 (L): 0.898 -0.270 ----- -1.764 -2.256 ----- RESID 24 (K): 0.683 0.026 ----- -2.483 -1.818 ----- RESID 25 (N): 1.932 -0.114 ----- -2.688 -3.119 ----- RESID 26 (G): -0.083 ----- ----- -1.253 ----- ----- RESID 27 (E): -1.982 0.134 ----- -4.197 -0.673 ----- RESID 28 (L): 3.166 0.092 ----- -2.287 2.462 ----- RESID 29 (K): 2.491 0.127 ----- -3.516 -3.896 ----- RESID 30 (V): 5.843 -0.160 ----- -1.920 -3.590 ----- RESID 31 (E): 5.018 -0.204 ----- -0.305 -4.525 ----- RESID 32 (A): 2.738 -0.274 ----- 0.401 -1.910 ----- RESID 33 (E): -3.479 -0.534 ----- -0.284 -5.303 ----- RESID 34 (G): -2.979 ----- ----- -4.478 ----- ----- RESID 35 (G): -0.264 ----- ----- -2.194 ----- ----- RESID 36 (S): 1.900 0.091 ----- -2.910 -3.240 ----- RESID 37 (S): 5.759 0.010 ----- -1.595 -2.647 ----- RESID 38 (L): 4.085 0.051 ----- -2.889 -3.122 ----- RESID 39 (F): 1.215 -0.261 ----- -3.760 -2.537 ----- RESID 40 (A): -2.248 0.579 ----- -2.270 -0.095 ----- RESID 41 (C): 0.087 0.216 ----- -2.953 -1.137 ----- RESID 42 (K): 3.462 0.135 ----- -3.440 -0.686 ----- RESID 43 (N): -3.052 -0.097 ----- -2.971 -4.908 ----- RESID 44 (Y): 0.855 -0.107 ----- -1.438 -2.358 ----- RESID 45 (K): -4.160 -0.515 ----- -1.974 -1.067 ----- RESID 46 (S): -4.835 -0.353 ----- -4.368 -2.553 ----- RESID 47 (F): -2.892 -0.691 ----- -1.977 -4.824 ----- RESID 48 (W): -1.141 0.232 ----- -2.357 -0.997 ----- RESID 49 (I): 0.344 -0.683 ----- -0.590 -1.817 ----- RESID 50 (S): 2.919 -0.251 ----- -1.500 -0.925 ----- RESID 51 (S): -3.901 -0.410 ----- -2.085 -3.760 ----- RESID 52 (V): 1.970 0.123 ----- -0.727 -3.863 ----- RESID 53 (K): 3.921 0.070 ----- -2.399 -1.593 ----- RESID 54 (E): 1.413 0.574 ----- -2.527 -1.127 ----- RESID 55 (E): 7.979 -0.622 ----- -1.890 -4.687 ----- RESID 56 (G): -3.580 ----- ----- -3.680 ----- ----- RESID 57 (K): 2.596 -0.156 ----- -1.876 -2.882 ----- RESID 58 (F): 0.946 -0.612 ----- -0.631 -3.553 ----- RESID 59 (K): 3.405 -0.259 ----- -3.964 -5.580 ----- RESID 60 (E): 2.716 0.117 ----- -2.907 -2.523 ----- RESID 61 (N): 3.602 0.676 ----- -1.603 -5.226 ----- RESID 62 (T): 0.217 -0.123 ----- -3.351 -2.514 ----- RESID 63 (S): 0.593 0.386 ----- -3.292 -3.186 ----- RESID 64 (Y): 2.539 -0.176 ----- -0.612 -1.379 ----- RESID 65 (K): -0.779 0.231 ----- -4.164 -2.484 ----- RESID 66 (E): 0.153 0.282 ----- -2.714 -3.260 ----- RESID 67 (F): 3.574 -0.367 ----- -0.957 -3.179 ----- RESID 68 (D): 4.408 -0.611 ----- -2.950 -4.340 ----- RESID 69 (G): 1.959 ----- ----- -3.241 ----- ----- RESID 70 (G): 3.388 ----- ----- -1.585 ----- ----- RESID 71 (W): -3.798 0.267 ----- -3.800 -4.578 ----- RESID 72 (Y): -5.781 0.171 ----- -6.057 -1.074 ----- RESID 73 (L): -6.258 -0.278 ----- -1.834 -2.494 ----- RESID 74 (V): -1.520 0.086 ----- -3.270 -2.082 ----- RESID 75 (K): -0.810 0.099 ----- -2.882 -2.456 ----- RESID 76 (I): -0.743 0.241 ----- -3.059 -2.014 ----- RESID 77 (E): 0.587 -0.232 ----- -2.681 -2.373 ----- RESID 78 (D): 0.781 -0.209 ----- -3.348 -3.617 ----- RESID 79 (N): 2.311 -0.337 ----- -2.142 -5.364 ----- RESID 80 (E): -1.991 0.243 ----- -2.505 -1.521 ----- RESID 81 (L): -3.539 0.020 ----- -4.004 -0.612 ----- RESID 82 (K): 1.016 -0.057 ----- -2.695 -2.693 ----- RESID 83 (V): 3.564 -0.089 ----- -1.987 -4.335 ----- RESID 84 (I): 3.309 -0.181 ----- -1.562 -3.650 ----- RESID 85 (I): 3.769 -0.263 ----- -0.889 -2.463 ----- RESID 86 (N): 5.414 -0.205 ----- -2.390 -3.554 ----- RESID 87 (R): -0.499 -0.111 ----- -2.603 -2.543 ----- RESID 88 (N): 3.645 0.214 ----- -3.807 -4.669 ----- RESID 89 (E): 3.340 0.009 ----- -3.083 -2.429 ----- RESID 90 (T): 1.236 -0.016 ----- -2.065 -4.053 ----- RESID 91 (N): -3.134 -0.143 ----- -3.557 -2.760 ----- RESID 92 (A): -1.017 0.012 ----- -2.376 -0.825 ----- RESID 93 (S): -3.705 -0.218 ----- -3.768 -2.893 ----- RESID 94 (R): 0.585 0.193 ----- -2.628 -3.333 ----- RESID 95 (S): 1.193 0.905 ----- -3.245 -1.048 ----- RESID 96 (F): -1.271 0.365 ----- -2.455 -4.942 ----- RESID 97 (T): -3.173 0.294 ----- -3.687 -1.319 ----- RESID 98 (V): -2.741 0.642 ----- -3.222 2.748 ----- RESID 99 (C): -0.498 0.625 ----- -5.348 -1.749 ----- RESID 100 (V): -3.096 0.115 ----- -3.416 -2.756 ----- RESID 101 (E): -3.530 -0.126 ----- -3.219 -1.992 ----- RESID 102 (A): -3.640 -0.896 ----- -2.353 -2.925 ----- RESID 103 (G): 4.950 ----- ----- -2.783 ----- ----- RESID 104 (N): 7.363 -0.080 ----- -2.457 -3.425 ----- RESID 105 (A): 2.339 0.280 ----- -1.775 -2.351 ----- RESID 106 (F): 1.419 0.470 ----- -1.690 -1.815 ----- RESID 107 (D): 2.710 -0.300 ----- -2.134 -2.113 ----- RESID 108 (E): -1.381 0.325 ----- -3.550 -1.001 ----- RESID 109 (F): -3.762 0.023 ----- -1.564 0.663 ----- RESID 110 (K): -2.207 -0.019 ----- -4.225 0.601 ----- RESID 111 (F): -1.161 -0.078 ----- -1.298 -2.182 ----- RESID 112 (V): 0.258 -0.231 ----- -3.317 -2.703 ----- RESID 113 (Q): 4.011 0.804 ----- -4.532 -2.351 ----- RESID 114 (D): -0.435 -0.207 ----- -3.229 -2.467 ----- RESID 115 (A): -0.691 -0.827 ----- -2.494 -3.066 ----- RESID 116 (A): -2.253 -0.542 ----- -0.943 -3.592 ----- RESID 117 (K): -4.387 -0.170 ----- -2.233 -0.390 ----- DATA CS_STAT_INFO N RMS: 2.927 ppm Count: 110 Average Difference: -0.433 +/- 2.908 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 112 Average Difference: 0.085 +/- 0.430 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.780 ppm Count: 113 Average Difference: 2.556 +/- 1.097 ppm DATA CS_STAT_INFO CB RMS: 2.942 ppm Count: 104 Average Difference: 2.543 +/- 1.485 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.267 116.267 119.397 -3.130 RESID 5 (S): HA 4.349 4.349 4.661 -0.312 RESID 5 (S): CA 55.478 55.478 57.285 -1.807 RESID 5 (S): CB 61.191 61.191 65.052 -3.861 RESID 6 (D): N 123.039 123.039 120.388 2.651 RESID 6 (D): HA 4.827 4.827 4.993 -0.166 RESID 6 (D): CA 49.671 49.671 51.910 -2.239 RESID 6 (D): CB 38.656 38.656 39.495 -0.839 RESID 7 (P): HA 4.317 4.317 4.278 0.039 RESID 7 (P): CA 61.147 61.147 64.263 -3.116 RESID 7 (P): CB 29.478 29.478 31.992 -2.514 RESID 8 (D): N 119.159 119.159 120.768 -1.609 RESID 8 (D): HA 4.565 4.565 4.729 -0.164 RESID 8 (D): CA 51.860 51.860 54.328 -2.467 RESID 8 (D): CB 38.725 38.725 39.148 -0.423 RESID 9 (G): N 108.837 108.837 107.460 1.377 RESID 9 (G): CA 43.136 43.136 45.169 -2.034 RESID 10 (L): N 121.571 121.571 120.426 1.145 RESID 10 (L): HA 4.267 4.267 4.628 -0.361 RESID 10 (L): CA 52.391 52.391 54.441 -2.050 RESID 10 (L): CB 39.863 39.863 42.483 -2.620 RESID 11 (A): N 125.169 125.169 122.236 2.933 RESID 11 (A): HA 4.336 4.336 4.540 -0.204 RESID 11 (A): CA 48.984 48.984 51.404 -2.420 RESID 11 (A): CB 17.182 17.182 20.602 -3.420 RESID 12 (D): N 122.672 122.672 122.134 0.538 RESID 12 (D): HA 4.736 4.736 5.162 -0.426 RESID 12 (D): CA 49.702 49.702 51.177 -1.475 RESID 12 (D): CB 37.831 37.831 42.653 -4.822 RESID 13 (P): HA 4.304 4.304 4.473 -0.169 RESID 13 (P): CA 59.600 59.600 62.443 -2.843 RESID 13 (P): CB 29.516 29.516 32.668 -3.152 RESID 14 (M): N 120.151 120.151 118.684 1.467 RESID 14 (M): HA 3.780 3.780 4.570 -0.790 RESID 14 (M): CA 55.822 55.822 54.470 1.352 RESID 14 (M): CB 30.909 30.909 30.050 0.859 RESID 15 (K): N 123.897 123.897 121.701 2.196 RESID 15 (K): HA 4.457 4.457 4.048 0.409 RESID 15 (K): CA 51.407 51.407 57.182 -5.776 RESID 15 (K): CB 32.453 32.453 32.515 -0.062 RESID 16 (W): N 125.776 125.776 125.470 0.306 RESID 16 (W): HA 5.075 5.075 5.218 -0.143 RESID 16 (W): CA 53.652 53.652 56.371 -2.719 RESID 16 (W): CB 28.000 28.000 29.788 -1.788 RESID 17 (S): N 120.772 120.772 119.279 1.493 RESID 17 (S): HA 4.403 4.403 4.466 -0.063 RESID 17 (S): CA 56.167 56.167 59.895 -3.728 RESID 17 (S): CB 60.833 60.833 63.627 -2.795 RESID 18 (K): N 121.096 121.096 121.217 -0.121 RESID 18 (K): HA 4.718 4.718 4.613 0.105 RESID 18 (K): CA 53.735 53.735 55.668 -1.933 RESID 18 (K): CB 32.917 32.917 35.084 -2.167 RESID 19 (V): N 116.358 116.358 120.271 -3.913 RESID 19 (V): HA 4.423 4.423 4.641 -0.218 RESID 19 (V): CA 55.230 55.230 57.733 -2.502 RESID 19 (V): CB 31.026 31.026 33.406 -2.380 RESID 20 (P): HA 4.303 4.303 4.687 -0.384 RESID 20 (P): CA 59.770 59.770 61.809 -2.039 RESID 20 (P): CB 29.553 29.553 32.932 -3.379 RESID 21 (S): N 118.882 118.882 115.173 3.709 RESID 21 (S): HA 4.084 4.084 4.212 -0.128 RESID 21 (S): CA 57.657 57.657 60.142 -2.485 RESID 21 (S): CB 60.173 60.173 62.933 -2.760 RESID 22 (G): N 109.523 109.523 109.519 0.004 RESID 22 (G): CA 42.404 42.404 44.744 -2.340 RESID 23 (L): N 123.003 123.003 121.360 1.643 RESID 23 (L): HA 4.034 4.034 4.745 -0.711 RESID 23 (L): CA 53.603 53.603 54.844 -1.241 RESID 23 (L): CB 40.071 40.071 42.955 -2.884 RESID 24 (K): N 129.004 129.004 127.868 1.136 RESID 24 (K): HA 4.510 4.510 4.535 -0.025 RESID 24 (K): CA 53.237 53.237 55.617 -2.381 RESID 24 (K): CB 32.161 32.161 33.878 -1.717 RESID 25 (N): N 126.336 126.336 124.937 1.399 RESID 25 (N): HA 4.324 4.324 4.447 -0.123 RESID 25 (N): CA 51.620 51.620 53.650 -2.030 RESID 25 (N): CB 34.985 34.985 38.135 -3.150 RESID 26 (G): N 103.076 103.076 102.202 0.874 RESID 26 (G): CA 43.549 43.549 45.019 -1.470 RESID 27 (E): N 120.878 120.878 121.791 -0.913 RESID 27 (E): HA 5.202 5.202 4.725 0.477 RESID 27 (E): CA 51.233 51.233 55.810 -4.577 RESID 27 (E): CB 30.761 30.761 31.322 -0.561 RESID 28 (L): N 128.583 128.583 125.904 2.679 RESID 28 (L): HA 4.555 4.555 4.962 -0.407 RESID 28 (L): CA 50.324 50.324 53.027 -2.703 RESID 28 (L): CB 43.517 43.517 42.386 1.131 RESID 29 (K): N 127.554 127.554 126.083 1.471 RESID 29 (K): HA 4.901 4.901 4.281 0.620 RESID 29 (K): CA 52.839 52.839 57.024 -4.185 RESID 29 (K): CB 29.523 29.523 33.048 -3.525 RESID 30 (V): N 127.915 127.915 123.111 4.804 RESID 30 (V): HA 4.184 4.184 4.521 -0.337 RESID 30 (V): CA 58.308 58.308 60.367 -2.058 RESID 30 (V): CB 32.270 32.270 36.009 -3.739 RESID 31 (E): N 125.151 125.151 125.514 -0.363 RESID 31 (E): HA 4.361 4.361 4.413 -0.052 RESID 31 (E): CA 54.100 54.100 55.589 -1.489 RESID 31 (E): CB 27.703 27.703 30.939 -3.236 RESID 32 (A): N 126.271 126.271 121.583 4.688 RESID 32 (A): HA 4.016 4.016 4.274 -0.258 RESID 32 (A): CA 53.127 53.127 54.650 -1.523 RESID 32 (A): CB 15.266 15.266 18.602 -3.336 RESID 33 (E): N 113.076 113.076 115.310 -2.234 RESID 33 (E): HA 3.965 3.965 4.203 -0.238 RESID 33 (E): CA 55.985 55.985 57.178 -1.193 RESID 33 (E): CB 26.929 26.929 29.805 -2.876 RESID 34 (G): N 104.905 104.905 108.285 -3.380 RESID 34 (G): CA 40.707 40.707 45.057 -4.350 RESID 35 (G): N 105.946 105.946 105.415 0.531 RESID 35 (G): CA 42.988 42.988 44.634 -1.646 RESID 36 (S): N 116.044 116.044 114.475 1.569 RESID 36 (S): HA 5.539 5.539 5.282 0.257 RESID 36 (S): CA 54.323 54.323 57.412 -3.089 RESID 36 (S): CB 62.808 62.808 66.212 -3.404 RESID 37 (S): N 119.501 119.501 114.419 5.082 RESID 37 (S): HA 4.712 4.712 4.706 0.006 RESID 37 (S): CA 55.548 55.548 58.014 -2.466 RESID 37 (S): CB 63.943 63.943 66.347 -2.404 RESID 38 (L): N 125.962 125.962 121.767 4.195 RESID 38 (L): HA 5.253 5.253 4.822 0.431 RESID 38 (L): CA 51.782 51.782 54.505 -2.723 RESID 38 (L): CB 42.834 42.834 45.752 -2.918 RESID 39 (F): N 124.707 124.707 123.756 0.951 RESID 39 (F): HA 5.139 5.139 5.193 -0.054 RESID 39 (F): CA 52.131 52.131 56.033 -3.902 RESID 39 (F): CB 38.952 38.952 41.109 -2.157 RESID 40 (A): N 124.994 124.994 126.871 -1.877 RESID 40 (A): HA 5.635 5.635 5.783 -0.148 RESID 40 (A): CA 48.301 48.301 49.706 -1.405 RESID 40 (A): CB 19.446 19.446 21.599 -2.153 RESID 41 (C): N 125.757 125.757 122.554 3.203 RESID 41 (C): HA 4.146 4.146 4.410 -0.264 RESID 41 (C): CA 56.465 56.465 56.782 -0.317 RESID 41 (C): CB 25.973 25.973 25.814 0.159 RESID 42 (K): N 129.019 129.019 129.435 -0.416 RESID 42 (K): HA 4.260 4.260 4.240 0.020 RESID 42 (K): CA 54.851 54.851 55.928 -1.077 RESID 42 (K): CB 32.107 32.107 31.025 1.082 RESID 43 (N): N 113.240 113.240 112.933 0.307 RESID 43 (N): HA 4.525 4.525 4.581 -0.056 RESID 43 (N): CA 50.235 50.235 53.101 -2.866 RESID 43 (N): CB 34.861 34.861 39.454 -4.593 RESID 44 (Y): N 119.335 119.335 118.567 0.768 RESID 44 (Y): HA 4.557 4.557 4.575 -0.018 RESID 44 (Y): CA 55.718 55.718 57.791 -2.073 RESID 44 (Y): CB 37.372 37.372 40.125 -2.753 RESID 45 (K): N 120.676 120.676 120.746 -0.070 RESID 45 (K): HA 4.036 4.036 4.504 -0.468 RESID 45 (K): CA 54.538 54.538 56.645 -2.107 RESID 45 (K): CB 30.233 30.233 33.015 -2.782 RESID 46 (S): N 108.797 108.797 115.153 -6.356 RESID 46 (S): HA 4.388 4.388 4.814 -0.426 RESID 46 (S): CA 53.664 53.664 57.244 -3.580 RESID 46 (S): CB 61.810 61.810 63.157 -1.347 RESID 47 (F): N 117.325 117.325 118.914 -1.589 RESID 47 (F): HA 4.642 4.642 4.956 -0.314 RESID 47 (F): CA 53.617 53.617 56.284 -2.667 RESID 47 (F): CB 37.101 37.101 41.708 -4.607 RESID 48 (W): N 117.090 117.090 116.407 0.683 RESID 48 (W): HA 5.235 5.235 5.256 -0.021 RESID 48 (W): CA 53.492 53.492 54.662 -1.170 RESID 48 (W): CB 29.895 29.895 31.427 -1.532 RESID 49 (I): N 119.682 119.682 120.522 -0.840 RESID 49 (I): HA 4.031 4.031 4.298 -0.267 RESID 49 (I): CA 60.473 60.473 61.754 -1.281 RESID 49 (I): CB 36.436 36.436 37.553 -1.117 RESID 50 (S): N 124.071 124.071 121.365 2.706 RESID 50 (S): HA 4.708 4.708 4.928 -0.220 RESID 50 (S): CA 56.110 56.110 58.316 -2.206 RESID 50 (S): CB 63.816 63.816 65.326 -1.510 RESID 51 (S): N 111.253 111.253 117.721 -6.468 RESID 51 (S): HA 4.557 4.557 4.677 -0.120 RESID 51 (S): CA 55.564 55.564 58.121 -2.557 RESID 51 (S): CB 62.821 62.821 66.103 -3.282 RESID 52 (V): N 121.147 121.147 123.280 -2.133 RESID 52 (V): HA 4.731 4.731 4.637 0.094 RESID 52 (V): CA 59.126 59.126 60.739 -1.613 RESID 52 (V): CB 32.500 32.500 35.465 -2.965 RESID 53 (K): N 126.128 126.128 123.411 2.717 RESID 53 (K): HA 5.007 5.007 4.821 0.186 RESID 53 (K): CA 51.723 51.723 54.239 -2.516 RESID 53 (K): CB 33.772 33.772 35.225 -1.453 RESID 54 (E): N 124.160 124.160 123.039 1.121 RESID 54 (E): HA 4.758 4.758 3.167 1.591 RESID 54 (E): CA 53.259 53.259 55.755 -2.496 RESID 54 (E): CB 31.059 31.059 31.418 -0.359 RESID 55 (E): N 127.218 127.218 118.924 8.294 RESID 55 (E): HA 3.908 3.908 4.408 -0.500 RESID 55 (E): CA 54.546 54.546 56.056 -1.510 RESID 55 (E): CB 25.294 25.294 30.630 -5.336 RESID 56 (G): N 104.894 104.894 108.871 -3.977 RESID 56 (G): CA 42.881 42.881 46.339 -3.458 RESID 57 (K): N 120.444 120.444 116.664 3.780 RESID 57 (K): HA 4.564 4.564 4.717 -0.153 RESID 57 (K): CA 51.959 51.959 54.203 -2.244 RESID 57 (K): CB 32.188 32.188 34.508 -2.320 RESID 58 (F): N 121.824 121.824 119.685 2.139 RESID 58 (F): HA 4.771 4.771 5.132 -0.361 RESID 58 (F): CA 56.165 56.165 57.551 -1.386 RESID 58 (F): CB 36.902 36.902 40.137 -3.235 RESID 59 (K): N 123.205 123.205 119.491 3.714 RESID 59 (K): HA 4.451 4.451 4.757 -0.306 RESID 59 (K): CA 50.985 50.985 55.013 -4.028 RESID 59 (K): CB 29.791 29.791 34.881 -5.090 RESID 60 (E): N 122.647 122.647 120.058 2.589 RESID 60 (E): HA 4.260 4.260 4.376 -0.116 RESID 60 (E): CA 53.906 53.906 56.348 -2.442 RESID 60 (E): CB 27.663 27.663 30.747 -3.083 RESID 61 (N): N 119.907 119.907 118.066 1.841 RESID 61 (N): HA 4.845 4.845 4.905 -0.060 RESID 61 (N): CA 50.752 50.752 53.333 -2.581 RESID 61 (N): CB 36.023 36.023 39.476 -3.453 RESID 62 (T): N 113.271 113.271 116.313 -3.042 RESID 62 (T): HA 4.308 4.308 4.427 -0.119 RESID 62 (T): CA 59.310 59.310 61.888 -2.578 RESID 62 (T): CB 66.813 66.813 69.422 -2.609 RESID 63 (S): N 116.521 116.521 115.180 1.341 RESID 63 (S): HA 4.650 4.650 4.564 0.086 RESID 63 (S): CA 54.094 54.094 57.679 -3.585 RESID 63 (S): CB 61.617 61.617 65.235 -3.618 RESID 64 (Y): N 120.183 120.183 119.990 0.193 RESID 64 (Y): HA 4.838 4.838 4.961 -0.123 RESID 64 (Y): CA 56.403 56.403 58.417 -2.014 RESID 64 (Y): CB 36.569 36.569 39.633 -3.064 RESID 65 (K): N 115.195 115.195 117.377 -2.182 RESID 65 (K): HA 4.721 4.721 4.550 0.171 RESID 65 (K): CA 52.706 52.706 56.245 -3.539 RESID 65 (K): CB 31.820 31.820 34.250 -2.430 RESID 66 (E): N 117.231 117.231 119.033 -1.802 RESID 66 (E): HA 5.213 5.213 5.074 0.139 RESID 66 (E): CA 52.613 52.613 54.908 -2.295 RESID 66 (E): CB 30.793 30.793 32.805 -2.012 RESID 67 (F): N 121.532 121.532 126.630 -5.098 RESID 67 (F): HA 4.430 4.430 4.862 -0.432 RESID 67 (F): CA 56.269 56.269 57.073 -0.804 RESID 67 (F): CB 40.275 40.275 42.436 -2.161 RESID 68 (D): N 128.157 128.157 126.452 1.705 RESID 68 (D): HA 4.428 4.428 4.677 -0.249 RESID 68 (D): CA 49.556 49.556 51.713 -2.157 RESID 68 (D): CB 38.424 38.424 41.893 -3.469 RESID 69 (G): N 114.151 114.151 107.765 6.386 RESID 69 (G): CA 40.899 40.899 44.299 -3.400 RESID 70 (G): N 113.714 113.714 110.437 3.277 RESID 70 (G): CA 43.994 43.994 45.548 -1.554 RESID 71 (W): N 117.823 117.823 121.190 -3.367 RESID 71 (W): HA 4.808 4.808 4.580 0.228 RESID 71 (W): CA 52.777 52.777 56.108 -3.331 RESID 71 (W): CB 25.645 25.645 29.859 -4.214 RESID 72 (Y): N 114.204 114.204 120.583 -6.379 RESID 72 (Y): HA 5.125 5.125 5.083 0.042 RESID 72 (Y): CA 51.435 51.435 56.582 -5.147 RESID 72 (Y): CB 38.620 38.620 40.438 -1.818 RESID 73 (L): N 121.469 121.469 126.558 -5.089 RESID 73 (L): HA 4.767 4.767 5.037 -0.270 RESID 73 (L): CA 51.332 51.332 53.039 -1.708 RESID 73 (L): CB 43.403 43.403 46.892 -3.489 RESID 74 (V): N 124.558 124.558 122.497 2.061 RESID 74 (V): HA 4.783 4.783 4.854 -0.071 RESID 74 (V): CA 57.812 57.812 60.788 -2.976 RESID 74 (V): CB 31.820 31.820 35.096 -3.276 RESID 75 (K): N 125.824 125.824 126.444 -0.620 RESID 75 (K): HA 5.110 5.110 5.141 -0.031 RESID 75 (K): CA 52.804 52.804 55.617 -2.813 RESID 75 (K): CB 34.575 34.575 36.808 -2.233 RESID 76 (I): N 124.647 124.647 125.089 -0.442 RESID 76 (I): HA 5.078 5.078 4.279 0.799 RESID 76 (I): CA 57.367 57.367 61.120 -3.752 RESID 76 (I): CB 37.593 37.593 38.369 -0.776 RESID 77 (E): N 128.081 128.081 128.994 -0.913 RESID 77 (E): HA 4.444 4.444 4.607 -0.163 RESID 77 (E): CA 52.471 52.471 54.547 -2.076 RESID 77 (E): CB 29.914 29.914 33.004 -3.090 RESID 78 (D): N 126.158 126.158 122.635 3.523 RESID 78 (D): HA 4.100 4.100 4.273 -0.173 RESID 78 (D): CA 54.063 54.063 57.544 -3.481 RESID 78 (D): CB 36.738 36.738 40.731 -3.993 RESID 79 (N): N 118.653 118.653 115.827 2.826 RESID 79 (N): HA 4.646 4.646 5.009 -0.363 RESID 79 (N): CA 51.209 51.209 53.210 -2.001 RESID 79 (N): CB 35.350 35.350 40.813 -5.463 RESID 80 (E): N 120.378 120.378 122.121 -1.743 RESID 80 (E): HA 5.509 5.509 5.241 0.268 RESID 80 (E): CA 52.860 52.860 55.221 -2.361 RESID 80 (E): CB 29.673 29.673 31.223 -1.550 RESID 81 (L): N 125.771 125.771 127.877 -2.106 RESID 81 (L): HA 4.966 4.966 5.051 -0.085 RESID 81 (L): CA 51.014 51.014 54.965 -3.951 RESID 81 (L): CB 42.550 42.550 43.435 -0.885 RESID 82 (K): N 128.076 128.076 125.802 2.274 RESID 82 (K): HA 5.245 5.245 5.021 0.224 RESID 82 (K): CA 52.332 52.332 55.090 -2.758 RESID 82 (K): CB 32.179 32.179 36.587 -4.408 RESID 83 (V): N 124.216 124.216 122.461 1.755 RESID 83 (V): HA 4.908 4.908 4.929 -0.021 RESID 83 (V): CA 58.380 58.380 60.227 -1.847 RESID 83 (V): CB 32.168 32.168 34.382 -2.213 RESID 84 (I): N 129.084 129.084 126.991 2.093 RESID 84 (I): HA 4.530 4.530 4.335 0.195 RESID 84 (I): CA 58.406 58.406 60.518 -2.112 RESID 84 (I): CB 38.166 38.166 41.196 -3.030 RESID 85 (I): N 127.360 127.360 125.561 1.799 RESID 85 (I): HA 4.585 4.585 4.727 -0.142 RESID 85 (I): CA 58.460 58.460 59.849 -1.389 RESID 85 (I): CB 38.498 38.498 40.820 -2.322 RESID 86 (N): N 128.337 128.337 125.166 3.171 RESID 86 (N): HA 4.766 4.766 4.853 -0.087 RESID 86 (N): CA 50.182 50.182 53.412 -3.230 RESID 86 (N): CB 36.891 36.891 40.284 -3.393 RESID 87 (R): N 119.368 119.368 119.844 -0.476 RESID 87 (R): HA 3.991 3.991 4.211 -0.220 RESID 87 (R): CA 54.198 54.198 56.735 -2.537 RESID 87 (R): CB 28.403 28.403 30.776 -2.373 RESID 88 (N): N 125.082 125.082 123.489 1.593 RESID 88 (N): HA 4.725 4.725 4.593 0.132 RESID 88 (N): CA 49.103 49.103 52.052 -2.949 RESID 88 (N): CB 34.757 34.757 38.818 -4.061 RESID 89 (E): N 125.309 125.309 123.710 1.599 RESID 89 (E): HA 4.358 4.358 4.428 -0.070 RESID 89 (E): CA 53.013 53.013 55.742 -2.729 RESID 89 (E): CB 27.084 27.084 27.703 -0.620 RESID 90 (T): N 112.516 112.516 110.824 1.692 RESID 90 (T): HA 4.534 4.534 4.677 -0.143 RESID 90 (T): CA 58.161 58.161 58.886 -0.725 RESID 90 (T): CB 68.409 68.409 71.887 -3.478 RESID 91 (N): N 116.717 116.717 118.769 -2.052 RESID 91 (N): HA 4.707 4.707 5.001 -0.294 RESID 91 (N): CA 49.796 49.796 53.022 -3.226 RESID 91 (N): CB 35.474 35.474 38.197 -2.723 RESID 92 (A): N 122.025 122.025 123.154 -1.129 RESID 92 (A): HA 4.636 4.636 4.617 0.019 RESID 92 (A): CA 48.049 48.049 50.333 -2.284 RESID 92 (A): CB 19.716 19.716 20.650 -0.934 RESID 93 (S): N 115.895 115.895 120.220 -4.325 RESID 93 (S): HA 4.536 4.536 4.630 -0.094 RESID 93 (S): CA 54.865 54.865 58.870 -4.005 RESID 93 (S): CB 61.292 61.292 64.151 -2.859 RESID 94 (R): N 119.529 119.529 119.095 0.434 RESID 94 (R): HA 4.914 4.914 4.696 0.218 RESID 94 (R): CA 52.096 52.096 55.592 -3.496 RESID 94 (R): CB 29.512 29.512 33.085 -3.573 RESID 95 (S): N 114.542 114.542 114.310 0.232 RESID 95 (S): HA 5.926 5.926 5.073 0.853 RESID 95 (S): CA 54.219 54.219 57.934 -3.715 RESID 95 (S): CB 65.271 65.271 66.412 -1.141 RESID 96 (F): N 117.183 117.183 120.847 -3.664 RESID 96 (F): HA 5.338 5.338 5.015 0.323 RESID 96 (F): CA 54.480 54.480 56.679 -2.199 RESID 96 (F): CB 38.868 38.868 42.712 -3.844 RESID 97 (T): N 115.263 115.263 115.387 -0.124 RESID 97 (T): HA 5.250 5.250 5.282 -0.032 RESID 97 (T): CA 58.178 58.178 61.523 -3.345 RESID 97 (T): CB 69.068 69.068 72.424 -3.356 RESID 98 (V): N 125.442 125.442 117.716 7.726 RESID 98 (V): HA 4.857 4.857 4.904 -0.047 RESID 98 (V): CA 57.409 57.409 59.843 -2.434 RESID 98 (V): CB 32.929 32.929 34.077 -1.148 RESID 99 (C): N 127.111 127.111 126.240 0.871 RESID 99 (C): HA 5.346 5.346 5.271 0.075 RESID 99 (C): CA 53.951 53.951 57.691 -3.740 RESID 99 (C): CB 25.942 25.942 27.650 -1.708 RESID 100 (V): N 120.146 120.146 121.123 -0.977 RESID 100 (V): HA 5.383 5.383 5.084 0.299 RESID 100 (V): CA 55.713 55.713 59.681 -3.969 RESID 100 (V): CB 32.643 32.643 34.428 -1.785 RESID 101 (E): N 118.807 118.807 121.707 -2.900 RESID 101 (E): HA 4.752 4.752 4.971 -0.219 RESID 101 (E): CA 51.435 51.435 54.420 -2.985 RESID 101 (E): CB 31.721 31.721 33.172 -1.451 RESID 102 (A): N 124.088 124.088 125.599 -1.511 RESID 102 (A): HA 3.857 3.857 4.479 -0.622 RESID 102 (A): CA 47.878 47.878 51.624 -3.746 RESID 102 (A): CB 18.025 18.025 20.234 -2.209 RESID 103 (G): N 111.186 111.186 107.831 3.355 RESID 103 (G): CA 44.643 44.643 45.496 -0.853 RESID 104 (N): N 123.092 123.092 122.045 1.047 RESID 104 (N): HA 4.672 4.672 4.733 -0.061 RESID 104 (N): CA 50.696 50.696 53.830 -3.134 RESID 104 (N): CB 36.407 36.407 38.845 -2.438 RESID 105 (A): N 122.653 122.653 119.325 3.328 RESID 105 (A): HA 4.431 4.431 4.520 -0.089 RESID 105 (A): CA 48.668 48.668 51.359 -2.692 RESID 105 (A): CB 18.936 18.936 20.523 -1.587 RESID 106 (F): N 116.011 116.011 113.911 2.100 RESID 106 (F): HA 5.417 5.417 5.427 -0.010 RESID 106 (F): CA 53.558 53.558 55.988 -2.430 RESID 106 (F): CB 40.484 40.484 41.945 -1.461 RESID 107 (D): N 121.992 121.992 119.910 2.082 RESID 107 (D): HA 4.594 4.594 4.745 -0.151 RESID 107 (D): CA 50.524 50.524 52.101 -1.577 RESID 107 (D): CB 43.091 43.091 44.844 -1.754 RESID 108 (E): N 119.354 119.354 122.176 -2.822 RESID 108 (E): HA 5.009 5.009 4.864 0.145 RESID 108 (E): CA 51.988 51.988 55.208 -3.220 RESID 108 (E): CB 31.317 31.317 31.881 -0.564 RESID 109 (F): N 122.098 122.098 127.037 -4.939 RESID 109 (F): HA 4.958 4.958 4.891 0.067 RESID 109 (F): CA 52.787 52.787 55.716 -2.929 RESID 109 (F): CB 40.443 40.443 39.853 0.590 RESID 110 (K): N 124.500 124.500 125.242 -0.742 RESID 110 (K): HA 4.692 4.692 4.711 -0.019 RESID 110 (K): CA 51.891 51.891 55.447 -3.556 RESID 110 (K): CB 33.012 33.012 32.000 1.012 RESID 111 (F): N 125.010 125.010 124.234 0.776 RESID 111 (F): HA 4.754 4.754 4.903 -0.149 RESID 111 (F): CA 58.184 58.184 59.456 -1.272 RESID 111 (F): CB 38.380 38.380 40.188 -1.808 RESID 112 (V): N 122.957 122.957 121.422 1.535 RESID 112 (V): HA 4.440 4.440 4.509 -0.069 RESID 112 (V): CA 58.256 58.256 61.007 -2.751 RESID 112 (V): CB 31.093 31.093 34.765 -3.672 RESID 113 (Q): N 130.864 130.864 125.179 5.685 RESID 113 (Q): HA 5.319 5.319 5.049 0.270 RESID 113 (Q): CA 51.119 51.119 54.074 -2.955 RESID 113 (Q): CB 28.164 28.164 32.546 -4.382 RESID 114 (D): N 126.272 126.272 127.631 -1.359 RESID 114 (D): HA 4.327 4.327 4.728 -0.401 RESID 114 (D): CA 51.773 51.773 55.109 -3.336 RESID 114 (D): CB 39.855 39.855 43.267 -3.412 RESID 115 (A): N 120.134 120.134 122.609 -2.475 RESID 115 (A): HA 3.699 3.699 4.235 -0.536 RESID 115 (A): CA 48.901 48.901 51.960 -3.059 RESID 115 (A): CB 17.751 17.751 19.883 -2.132 RESID 116 (A): N 121.377 121.377 123.666 -2.289 RESID 116 (A): HA 3.953 3.953 4.460 -0.507 RESID 116 (A): CA 49.988 49.988 51.043 -1.055 RESID 116 (A): CB 16.200 16.200 19.959 -3.759 RESID 117 (K): N 121.536 121.536 123.384 -1.848 RESID 117 (K): HA 4.139 4.139 4.235 -0.096 RESID 117 (K): CA 53.646 53.646 56.018 -2.372 RESID 117 (K): CB 30.579 30.579 31.333 -0.754 N HA C CA CB H RESID 6 (D): 2.651 -0.166 ----- -2.239 -0.839 ----- RESID 7 (P): ----- 0.039 ----- -3.116 -2.514 ----- RESID 8 (D): -1.609 -0.164 ----- -2.467 -0.423 ----- RESID 9 (G): 1.377 ----- ----- -2.034 ----- ----- RESID 10 (L): 1.145 -0.361 ----- -2.050 -2.620 ----- RESID 11 (A): 2.933 -0.204 ----- -2.420 -3.420 ----- RESID 12 (D): 0.538 -0.426 ----- -1.475 -4.822 ----- RESID 13 (P): ----- -0.169 ----- -2.843 -3.152 ----- RESID 14 (M): 1.467 -0.790 ----- 1.352 0.859 ----- RESID 15 (K): 2.196 0.409 ----- -5.776 -0.062 ----- RESID 16 (W): 0.306 -0.143 ----- -2.719 -1.788 ----- RESID 17 (S): 1.493 -0.063 ----- -3.728 -2.795 ----- RESID 18 (K): -0.121 0.105 ----- -1.933 -2.167 ----- RESID 19 (V): -3.913 -0.218 ----- -2.502 -2.380 ----- RESID 20 (P): ----- -0.384 ----- -2.039 -3.379 ----- RESID 21 (S): 3.709 -0.128 ----- -2.485 -2.760 ----- RESID 22 (G): 0.004 ----- ----- -2.340 ----- ----- RESID 23 (L): 1.643 -0.711 ----- -1.241 -2.884 ----- RESID 24 (K): 1.136 -0.025 ----- -2.381 -1.717 ----- RESID 25 (N): 1.399 -0.123 ----- -2.030 -3.150 ----- RESID 26 (G): 0.874 ----- ----- -1.470 ----- ----- RESID 27 (E): -0.913 0.477 ----- -4.577 -0.561 ----- RESID 28 (L): 2.679 -0.407 ----- -2.703 1.131 ----- RESID 29 (K): 1.471 0.620 ----- -4.185 -3.525 ----- RESID 30 (V): 4.804 -0.337 ----- -2.058 -3.739 ----- RESID 31 (E): -0.363 -0.052 ----- -1.489 -3.236 ----- RESID 32 (A): 4.688 -0.258 ----- -1.523 -3.336 ----- RESID 33 (E): -2.234 -0.238 ----- -1.193 -2.876 ----- RESID 34 (G): -3.380 ----- ----- -4.350 ----- ----- RESID 35 (G): 0.531 ----- ----- -1.646 ----- ----- RESID 36 (S): 1.569 0.257 ----- -3.089 -3.404 ----- RESID 37 (S): 5.082 0.006 ----- -2.466 -2.404 ----- RESID 38 (L): 4.195 0.431 ----- -2.723 -2.918 ----- RESID 39 (F): 0.951 -0.054 ----- -3.902 -2.157 ----- RESID 40 (A): -1.877 -0.148 ----- -1.405 -2.153 ----- RESID 41 (C): 3.203 -0.264 ----- -0.317 0.159 ----- RESID 42 (K): -0.416 0.020 ----- -1.077 1.082 ----- RESID 43 (N): 0.307 -0.056 ----- -2.866 -4.593 ----- RESID 44 (Y): 0.768 -0.018 ----- -2.073 -2.753 ----- RESID 45 (K): -0.070 -0.468 ----- -2.107 -2.782 ----- RESID 46 (S): -6.356 -0.426 ----- -3.580 -1.347 ----- RESID 47 (F): -1.589 -0.314 ----- -2.667 -4.607 ----- RESID 48 (W): 0.683 -0.021 ----- -1.170 -1.532 ----- RESID 49 (I): -0.840 -0.267 ----- -1.281 -1.117 ----- RESID 50 (S): 2.706 -0.220 ----- -2.206 -1.510 ----- RESID 51 (S): -6.468 -0.120 ----- -2.557 -3.282 ----- RESID 52 (V): -2.133 0.094 ----- -1.613 -2.965 ----- RESID 53 (K): 2.717 0.186 ----- -2.516 -1.453 ----- RESID 54 (E): 1.121 1.591 ----- -2.496 -0.359 ----- RESID 55 (E): 8.294 -0.500 ----- -1.510 -5.336 ----- RESID 56 (G): -3.977 ----- ----- -3.458 ----- ----- RESID 57 (K): 3.780 -0.153 ----- -2.244 -2.320 ----- RESID 58 (F): 2.139 -0.361 ----- -1.386 -3.235 ----- RESID 59 (K): 3.714 -0.306 ----- -4.028 -5.090 ----- RESID 60 (E): 2.589 -0.116 ----- -2.442 -3.083 ----- RESID 61 (N): 1.841 -0.060 ----- -2.581 -3.453 ----- RESID 62 (T): -3.042 -0.119 ----- -2.578 -2.609 ----- RESID 63 (S): 1.341 0.086 ----- -3.585 -3.618 ----- RESID 64 (Y): 0.193 -0.123 ----- -2.014 -3.064 ----- RESID 65 (K): -2.182 0.171 ----- -3.539 -2.430 ----- RESID 66 (E): -1.802 0.139 ----- -2.295 -2.012 ----- RESID 67 (F): -5.098 -0.432 ----- -0.804 -2.161 ----- RESID 68 (D): 1.705 -0.249 ----- -2.157 -3.469 ----- RESID 69 (G): 6.386 ----- ----- -3.400 ----- ----- RESID 70 (G): 3.277 ----- ----- -1.554 ----- ----- RESID 71 (W): -3.367 0.228 ----- -3.331 -4.214 ----- RESID 72 (Y): -6.379 0.042 ----- -5.147 -1.818 ----- RESID 73 (L): -5.089 -0.270 ----- -1.708 -3.489 ----- RESID 74 (V): 2.061 -0.071 ----- -2.976 -3.276 ----- RESID 75 (K): -0.620 -0.031 ----- -2.813 -2.233 ----- RESID 76 (I): -0.442 0.799 ----- -3.752 -0.776 ----- RESID 77 (E): -0.913 -0.163 ----- -2.076 -3.090 ----- RESID 78 (D): 3.523 -0.173 ----- -3.481 -3.993 ----- RESID 79 (N): 2.826 -0.363 ----- -2.001 -5.463 ----- RESID 80 (E): -1.743 0.268 ----- -2.361 -1.550 ----- RESID 81 (L): -2.106 -0.085 ----- -3.951 -0.885 ----- RESID 82 (K): 2.274 0.224 ----- -2.758 -4.408 ----- RESID 83 (V): 1.755 -0.021 ----- -1.847 -2.213 ----- RESID 84 (I): 2.093 0.195 ----- -2.112 -3.030 ----- RESID 85 (I): 1.799 -0.142 ----- -1.389 -2.322 ----- RESID 86 (N): 3.171 -0.087 ----- -3.230 -3.393 ----- RESID 87 (R): -0.476 -0.220 ----- -2.537 -2.373 ----- RESID 88 (N): 1.593 0.132 ----- -2.949 -4.061 ----- RESID 89 (E): 1.599 -0.070 ----- -2.729 -0.620 ----- RESID 90 (T): 1.692 -0.143 ----- -0.725 -3.478 ----- RESID 91 (N): -2.052 -0.294 ----- -3.226 -2.723 ----- RESID 92 (A): -1.129 0.019 ----- -2.284 -0.934 ----- RESID 93 (S): -4.325 -0.094 ----- -4.005 -2.859 ----- RESID 94 (R): 0.434 0.218 ----- -3.496 -3.573 ----- RESID 95 (S): 0.232 0.853 ----- -3.715 -1.141 ----- RESID 96 (F): -3.664 0.323 ----- -2.199 -3.844 ----- RESID 97 (T): -0.124 -0.032 ----- -3.345 -3.356 ----- RESID 98 (V): 7.726 -0.047 ----- -2.434 -1.148 ----- RESID 99 (C): 0.871 0.075 ----- -3.740 -1.708 ----- RESID 100 (V): -0.977 0.299 ----- -3.969 -1.785 ----- RESID 101 (E): -2.900 -0.219 ----- -2.985 -1.451 ----- RESID 102 (A): -1.511 -0.622 ----- -3.746 -2.209 ----- RESID 103 (G): 3.355 ----- ----- -0.853 ----- ----- RESID 104 (N): 1.047 -0.061 ----- -3.134 -2.438 ----- RESID 105 (A): 3.328 -0.089 ----- -2.692 -1.587 ----- RESID 106 (F): 2.100 -0.010 ----- -2.430 -1.461 ----- RESID 107 (D): 2.082 -0.151 ----- -1.577 -1.754 ----- RESID 108 (E): -2.822 0.145 ----- -3.220 -0.564 ----- RESID 109 (F): -4.939 0.067 ----- -2.929 0.590 ----- RESID 110 (K): -0.742 -0.019 ----- -3.556 1.012 ----- RESID 111 (F): 0.776 -0.149 ----- -1.272 -1.808 ----- RESID 112 (V): 1.535 -0.069 ----- -2.751 -3.672 ----- RESID 113 (Q): 5.685 0.270 ----- -2.955 -4.382 ----- RESID 114 (D): -1.359 -0.401 ----- -3.336 -3.412 ----- RESID 115 (A): -2.475 -0.536 ----- -3.059 -2.132 ----- RESID 116 (A): -2.289 -0.507 ----- -1.055 -3.759 ----- RESID 117 (K): -1.848 -0.096 ----- -2.372 -0.754 ----- DATA CS_STAT_INFO N RMS: 2.886 ppm Count: 110 Average Difference: -0.394 +/- 2.872 ppm DATA CS_STAT_INFO HA RMS: 0.428 ppm Count: 112 Average Difference: 0.089 +/- 0.421 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.726 ppm Count: 113 Average Difference: 2.525 +/- 1.031 ppm DATA CS_STAT_INFO CB RMS: 2.793 ppm Count: 104 Average Difference: 2.419 +/- 1.404 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.267 116.267 116.464 -0.197 RESID 5 (S): HA 4.349 4.349 4.602 -0.253 RESID 5 (S): CA 55.478 55.478 57.727 -2.248 RESID 5 (S): CB 61.191 61.191 63.336 -2.145 RESID 6 (D): N 123.039 123.039 129.064 -6.025 RESID 6 (D): HA 4.827 4.827 4.728 0.099 RESID 6 (D): CA 49.671 49.671 53.514 -3.843 RESID 6 (D): CB 38.656 38.656 41.485 -2.829 RESID 7 (P): HA 4.317 4.317 4.372 -0.055 RESID 7 (P): CA 61.147 61.147 64.498 -3.351 RESID 7 (P): CB 29.478 29.478 32.170 -2.692 RESID 8 (D): N 119.159 119.159 115.238 3.921 RESID 8 (D): HA 4.565 4.565 4.654 -0.089 RESID 8 (D): CA 51.860 51.860 54.622 -2.762 RESID 8 (D): CB 38.725 38.725 41.594 -2.869 RESID 9 (G): N 108.837 108.837 108.303 0.534 RESID 9 (G): CA 43.136 43.136 45.056 -1.920 RESID 10 (L): N 121.571 121.571 119.769 1.802 RESID 10 (L): HA 4.267 4.267 4.444 -0.177 RESID 10 (L): CA 52.391 52.391 55.028 -2.637 RESID 10 (L): CB 39.863 39.863 42.644 -2.781 RESID 11 (A): N 125.169 125.169 122.152 3.017 RESID 11 (A): HA 4.336 4.336 4.702 -0.366 RESID 11 (A): CA 48.984 48.984 51.343 -2.358 RESID 11 (A): CB 17.182 17.182 20.350 -3.168 RESID 12 (D): N 122.672 122.672 124.454 -1.782 RESID 12 (D): HA 4.736 4.736 4.783 -0.047 RESID 12 (D): CA 49.702 49.702 51.813 -2.111 RESID 12 (D): CB 37.831 37.831 41.975 -4.144 RESID 13 (P): HA 4.304 4.304 4.447 -0.143 RESID 13 (P): CA 59.600 59.600 62.599 -2.999 RESID 13 (P): CB 29.516 29.516 32.078 -2.562 RESID 14 (M): N 120.151 120.151 121.791 -1.640 RESID 14 (M): HA 3.780 3.780 4.722 -0.942 RESID 14 (M): CA 55.822 55.822 55.902 -0.080 RESID 14 (M): CB 30.909 30.909 33.214 -2.305 RESID 15 (K): N 123.897 123.897 122.041 1.856 RESID 15 (K): HA 4.457 4.457 4.714 -0.257 RESID 15 (K): CA 51.407 51.407 55.443 -4.036 RESID 15 (K): CB 32.453 32.453 36.932 -4.479 RESID 16 (W): N 125.776 125.776 121.525 4.251 RESID 16 (W): HA 5.075 5.075 5.317 -0.242 RESID 16 (W): CA 53.652 53.652 56.615 -2.963 RESID 16 (W): CB 28.000 28.000 31.889 -3.889 RESID 17 (S): N 120.772 120.772 119.550 1.222 RESID 17 (S): HA 4.403 4.403 4.633 -0.230 RESID 17 (S): CA 56.167 56.167 59.309 -3.142 RESID 17 (S): CB 60.833 60.833 63.823 -2.990 RESID 18 (K): N 121.096 121.096 121.105 -0.009 RESID 18 (K): HA 4.718 4.718 4.629 0.089 RESID 18 (K): CA 53.735 53.735 54.965 -1.230 RESID 18 (K): CB 32.917 32.917 33.531 -0.614 RESID 19 (V): N 116.358 116.358 118.807 -2.449 RESID 19 (V): HA 4.423 4.423 4.002 0.421 RESID 19 (V): CA 55.230 55.230 59.858 -4.628 RESID 19 (V): CB 31.026 31.026 31.582 -0.556 RESID 20 (P): HA 4.303 4.303 4.439 -0.136 RESID 20 (P): CA 59.770 59.770 62.212 -2.442 RESID 20 (P): CB 29.553 29.553 32.254 -2.701 RESID 21 (S): N 118.882 118.882 117.878 1.004 RESID 21 (S): HA 4.084 4.084 4.118 -0.034 RESID 21 (S): CA 57.657 57.657 61.390 -3.733 RESID 21 (S): CB 60.173 60.173 62.837 -2.664 RESID 22 (G): N 109.523 109.523 110.009 -0.486 RESID 22 (G): CA 42.404 42.404 44.949 -2.545 RESID 23 (L): N 123.003 123.003 122.943 0.060 RESID 23 (L): HA 4.034 4.034 4.227 -0.193 RESID 23 (L): CA 53.603 53.603 55.396 -1.793 RESID 23 (L): CB 40.071 40.071 41.920 -1.849 RESID 24 (K): N 129.004 129.004 128.925 0.079 RESID 24 (K): HA 4.510 4.510 4.582 -0.072 RESID 24 (K): CA 53.237 53.237 54.697 -1.460 RESID 24 (K): CB 32.161 32.161 32.736 -0.575 RESID 25 (N): N 126.336 126.336 123.389 2.947 RESID 25 (N): HA 4.324 4.324 4.397 -0.073 RESID 25 (N): CA 51.620 51.620 53.837 -2.216 RESID 25 (N): CB 34.985 34.985 38.239 -3.254 RESID 26 (G): N 103.076 103.076 103.495 -0.419 RESID 26 (G): CA 43.549 43.549 44.906 -1.357 RESID 27 (E): N 120.878 120.878 120.516 0.362 RESID 27 (E): HA 5.202 5.202 4.743 0.459 RESID 27 (E): CA 51.233 51.233 54.893 -3.660 RESID 27 (E): CB 30.761 30.761 32.758 -1.997 RESID 28 (L): N 128.583 128.583 123.371 5.212 RESID 28 (L): HA 4.555 4.555 4.988 -0.433 RESID 28 (L): CA 50.324 50.324 53.816 -3.492 RESID 28 (L): CB 43.517 43.517 45.590 -2.073 RESID 29 (K): N 127.554 127.554 121.331 6.223 RESID 29 (K): HA 4.901 4.901 4.817 0.084 RESID 29 (K): CA 52.839 52.839 55.455 -2.616 RESID 29 (K): CB 29.523 29.523 36.064 -6.541 RESID 30 (V): N 127.915 127.915 121.101 6.814 RESID 30 (V): HA 4.184 4.184 4.543 -0.359 RESID 30 (V): CA 58.308 58.308 60.385 -2.077 RESID 30 (V): CB 32.270 32.270 36.066 -3.796 RESID 31 (E): N 125.151 125.151 122.275 2.876 RESID 31 (E): HA 4.361 4.361 4.522 -0.161 RESID 31 (E): CA 54.100 54.100 55.743 -1.643 RESID 31 (E): CB 27.703 27.703 30.398 -2.695 RESID 32 (A): N 126.271 126.271 119.388 6.883 RESID 32 (A): HA 4.016 4.016 4.369 -0.353 RESID 32 (A): CA 53.127 53.127 53.793 -0.666 RESID 32 (A): CB 15.266 15.266 18.454 -3.188 RESID 33 (E): N 113.076 113.076 116.316 -3.240 RESID 33 (E): HA 3.965 3.965 4.437 -0.472 RESID 33 (E): CA 55.985 55.985 56.118 -0.133 RESID 33 (E): CB 26.929 26.929 31.447 -4.518 RESID 34 (G): N 104.905 104.905 108.351 -3.446 RESID 34 (G): CA 40.707 40.707 45.087 -4.380 RESID 35 (G): N 105.946 105.946 108.274 -2.328 RESID 35 (G): CA 42.988 42.988 44.003 -1.015 RESID 36 (S): N 116.044 116.044 113.863 2.181 RESID 36 (S): HA 5.539 5.539 5.569 -0.030 RESID 36 (S): CA 54.323 54.323 56.714 -2.390 RESID 36 (S): CB 62.808 62.808 66.695 -3.887 RESID 37 (S): N 119.501 119.501 115.637 3.864 RESID 37 (S): HA 4.712 4.712 4.624 0.088 RESID 37 (S): CA 55.548 55.548 57.639 -2.091 RESID 37 (S): CB 63.943 63.943 65.346 -1.403 RESID 38 (L): N 125.962 125.962 126.511 -0.549 RESID 38 (L): HA 5.253 5.253 5.178 0.075 RESID 38 (L): CA 51.782 51.782 54.588 -2.806 RESID 38 (L): CB 42.834 42.834 44.117 -1.283 RESID 39 (F): N 124.707 124.707 124.370 0.337 RESID 39 (F): HA 5.139 5.139 4.914 0.225 RESID 39 (F): CA 52.131 52.131 55.929 -3.798 RESID 39 (F): CB 38.952 38.952 42.663 -3.711 RESID 40 (A): N 124.994 124.994 124.398 0.596 RESID 40 (A): HA 5.635 5.635 5.520 0.115 RESID 40 (A): CA 48.301 48.301 51.078 -2.777 RESID 40 (A): CB 19.446 19.446 21.422 -1.976 RESID 41 (C): N 125.757 125.757 125.596 0.161 RESID 41 (C): HA 4.146 4.146 4.262 -0.116 RESID 41 (C): CA 56.465 56.465 59.682 -3.217 RESID 41 (C): CB 25.973 25.973 27.428 -1.455 RESID 42 (K): N 129.019 129.019 126.531 2.488 RESID 42 (K): HA 4.260 4.260 4.111 0.149 RESID 42 (K): CA 54.851 54.851 59.005 -4.154 RESID 42 (K): CB 32.107 32.107 32.933 -0.826 RESID 43 (N): N 113.240 113.240 114.185 -0.945 RESID 43 (N): HA 4.525 4.525 4.566 -0.041 RESID 43 (N): CA 50.235 50.235 53.513 -3.278 RESID 43 (N): CB 34.861 34.861 38.596 -3.735 RESID 44 (Y): N 119.335 119.335 118.074 1.261 RESID 44 (Y): HA 4.557 4.557 4.484 0.073 RESID 44 (Y): CA 55.718 55.718 58.323 -2.605 RESID 44 (Y): CB 37.372 37.372 42.052 -4.680 RESID 45 (K): N 120.676 120.676 121.168 -0.492 RESID 45 (K): HA 4.036 4.036 4.901 -0.865 RESID 45 (K): CA 54.538 54.538 56.684 -2.146 RESID 45 (K): CB 30.233 30.233 33.318 -3.085 RESID 46 (S): N 108.797 108.797 114.858 -6.061 RESID 46 (S): HA 4.388 4.388 4.857 -0.469 RESID 46 (S): CA 53.664 53.664 58.474 -4.810 RESID 46 (S): CB 61.810 61.810 63.612 -1.802 RESID 47 (F): N 117.325 117.325 120.684 -3.359 RESID 47 (F): HA 4.642 4.642 5.473 -0.831 RESID 47 (F): CA 53.617 53.617 55.760 -2.143 RESID 47 (F): CB 37.101 37.101 41.974 -4.873 RESID 48 (W): N 117.090 117.090 118.078 -0.988 RESID 48 (W): HA 5.235 5.235 5.031 0.204 RESID 48 (W): CA 53.492 53.492 55.706 -2.214 RESID 48 (W): CB 29.895 29.895 31.062 -1.167 RESID 49 (I): N 119.682 119.682 120.796 -1.114 RESID 49 (I): HA 4.031 4.031 4.507 -0.476 RESID 49 (I): CA 60.473 60.473 61.419 -0.946 RESID 49 (I): CB 36.436 36.436 38.152 -1.716 RESID 50 (S): N 124.071 124.071 121.265 2.806 RESID 50 (S): HA 4.708 4.708 4.802 -0.094 RESID 50 (S): CA 56.110 56.110 58.429 -2.319 RESID 50 (S): CB 63.816 63.816 64.559 -0.743 RESID 51 (S): N 111.253 111.253 114.881 -3.628 RESID 51 (S): HA 4.557 4.557 5.101 -0.544 RESID 51 (S): CA 55.564 55.564 57.300 -1.736 RESID 51 (S): CB 62.821 62.821 66.064 -3.244 RESID 52 (V): N 121.147 121.147 121.640 -0.493 RESID 52 (V): HA 4.731 4.731 4.766 -0.035 RESID 52 (V): CA 59.126 59.126 60.841 -1.715 RESID 52 (V): CB 32.500 32.500 36.399 -3.899 RESID 53 (K): N 126.128 126.128 125.239 0.889 RESID 53 (K): HA 5.007 5.007 4.591 0.416 RESID 53 (K): CA 51.723 51.723 54.643 -2.920 RESID 53 (K): CB 33.772 33.772 33.993 -0.221 RESID 54 (E): N 124.160 124.160 124.802 -0.642 RESID 54 (E): HA 4.758 4.758 4.721 0.037 RESID 54 (E): CA 53.259 53.259 56.344 -3.085 RESID 54 (E): CB 31.059 31.059 32.086 -1.027 RESID 55 (E): N 127.218 127.218 119.860 7.358 RESID 55 (E): HA 3.908 3.908 4.644 -0.736 RESID 55 (E): CA 54.546 54.546 55.969 -1.423 RESID 55 (E): CB 25.294 25.294 31.213 -5.919 RESID 56 (G): N 104.894 104.894 108.492 -3.598 RESID 56 (G): CA 42.881 42.881 46.257 -3.376 RESID 57 (K): N 120.444 120.444 117.116 3.328 RESID 57 (K): HA 4.564 4.564 4.689 -0.125 RESID 57 (K): CA 51.959 51.959 53.949 -1.990 RESID 57 (K): CB 32.188 32.188 35.079 -2.891 RESID 58 (F): N 121.824 121.824 120.237 1.587 RESID 58 (F): HA 4.771 4.771 5.213 -0.442 RESID 58 (F): CA 56.165 56.165 58.213 -2.048 RESID 58 (F): CB 36.902 36.902 40.900 -3.998 RESID 59 (K): N 123.205 123.205 119.678 3.527 RESID 59 (K): HA 4.451 4.451 4.792 -0.341 RESID 59 (K): CA 50.985 50.985 54.972 -3.987 RESID 59 (K): CB 29.791 29.791 35.339 -5.548 RESID 60 (E): N 122.647 122.647 119.014 3.633 RESID 60 (E): HA 4.260 4.260 4.421 -0.161 RESID 60 (E): CA 53.906 53.906 56.179 -2.273 RESID 60 (E): CB 27.663 27.663 30.715 -3.052 RESID 61 (N): N 119.907 119.907 117.057 2.850 RESID 61 (N): HA 4.845 4.845 4.960 -0.115 RESID 61 (N): CA 50.752 50.752 53.070 -2.318 RESID 61 (N): CB 36.023 36.023 40.992 -4.969 RESID 62 (T): N 113.271 113.271 116.173 -2.902 RESID 62 (T): HA 4.308 4.308 4.496 -0.188 RESID 62 (T): CA 59.310 59.310 61.941 -2.631 RESID 62 (T): CB 66.813 66.813 68.742 -1.929 RESID 63 (S): N 116.521 116.521 115.746 0.775 RESID 63 (S): HA 4.650 4.650 4.371 0.279 RESID 63 (S): CA 54.094 54.094 57.200 -3.106 RESID 63 (S): CB 61.617 61.617 64.762 -3.145 RESID 64 (Y): N 120.183 120.183 118.591 1.592 RESID 64 (Y): HA 4.838 4.838 5.054 -0.216 RESID 64 (Y): CA 56.403 56.403 56.865 -0.462 RESID 64 (Y): CB 36.569 36.569 38.720 -2.151 RESID 65 (K): N 115.195 115.195 114.272 0.923 RESID 65 (K): HA 4.721 4.721 4.494 0.227 RESID 65 (K): CA 52.706 52.706 56.056 -3.350 RESID 65 (K): CB 31.820 31.820 33.617 -1.797 RESID 66 (E): N 117.231 117.231 119.609 -2.378 RESID 66 (E): HA 5.213 5.213 4.840 0.373 RESID 66 (E): CA 52.613 52.613 55.738 -3.125 RESID 66 (E): CB 30.793 30.793 33.078 -2.285 RESID 67 (F): N 121.532 121.532 121.918 -0.386 RESID 67 (F): HA 4.430 4.430 4.761 -0.331 RESID 67 (F): CA 56.269 56.269 56.757 -0.488 RESID 67 (F): CB 40.275 40.275 42.530 -2.255 RESID 68 (D): N 128.157 128.157 126.053 2.104 RESID 68 (D): HA 4.428 4.428 4.836 -0.408 RESID 68 (D): CA 49.556 49.556 51.997 -2.441 RESID 68 (D): CB 38.424 38.424 40.541 -2.117 RESID 69 (G): N 114.151 114.151 108.394 5.757 RESID 69 (G): CA 40.899 40.899 44.267 -3.368 RESID 70 (G): N 113.714 113.714 111.023 2.691 RESID 70 (G): CA 43.994 43.994 46.104 -2.110 RESID 71 (W): N 117.823 117.823 117.930 -0.107 RESID 71 (W): HA 4.808 4.808 4.961 -0.153 RESID 71 (W): CA 52.777 52.777 55.296 -2.519 RESID 71 (W): CB 25.645 25.645 30.623 -4.978 RESID 72 (Y): N 114.204 114.204 122.104 -7.900 RESID 72 (Y): HA 5.125 5.125 5.096 0.029 RESID 72 (Y): CA 51.435 51.435 56.871 -5.436 RESID 72 (Y): CB 38.620 38.620 40.660 -2.040 RESID 73 (L): N 121.469 121.469 126.664 -5.195 RESID 73 (L): HA 4.767 4.767 4.920 -0.153 RESID 73 (L): CA 51.332 51.332 53.587 -2.255 RESID 73 (L): CB 43.403 43.403 46.517 -3.115 RESID 74 (V): N 124.558 124.558 123.162 1.396 RESID 74 (V): HA 4.783 4.783 5.183 -0.400 RESID 74 (V): CA 57.812 57.812 59.689 -1.877 RESID 74 (V): CB 31.820 31.820 34.853 -3.034 RESID 75 (K): N 125.824 125.824 124.388 1.436 RESID 75 (K): HA 5.110 5.110 5.292 -0.182 RESID 75 (K): CA 52.804 52.804 55.312 -2.508 RESID 75 (K): CB 34.575 34.575 37.519 -2.944 RESID 76 (I): N 124.647 124.647 122.421 2.226 RESID 76 (I): HA 5.078 5.078 4.842 0.236 RESID 76 (I): CA 57.367 57.367 60.575 -3.208 RESID 76 (I): CB 37.593 37.593 39.843 -2.251 RESID 77 (E): N 128.081 128.081 127.695 0.386 RESID 77 (E): HA 4.444 4.444 4.680 -0.236 RESID 77 (E): CA 52.471 52.471 55.375 -2.904 RESID 77 (E): CB 29.914 29.914 32.020 -2.106 RESID 78 (D): N 126.158 126.158 125.196 0.962 RESID 78 (D): HA 4.100 4.100 4.290 -0.190 RESID 78 (D): CA 54.063 54.063 57.466 -3.403 RESID 78 (D): CB 36.738 36.738 40.388 -3.650 RESID 79 (N): N 118.653 118.653 117.440 1.213 RESID 79 (N): HA 4.646 4.646 5.194 -0.548 RESID 79 (N): CA 51.209 51.209 53.336 -2.127 RESID 79 (N): CB 35.350 35.350 40.625 -5.275 RESID 80 (E): N 120.378 120.378 122.880 -2.502 RESID 80 (E): HA 5.509 5.509 5.124 0.385 RESID 80 (E): CA 52.860 52.860 55.929 -3.069 RESID 80 (E): CB 29.673 29.673 30.110 -0.437 RESID 81 (L): N 125.771 125.771 129.186 -3.415 RESID 81 (L): HA 4.966 4.966 5.051 -0.085 RESID 81 (L): CA 51.014 51.014 54.817 -3.803 RESID 81 (L): CB 42.550 42.550 43.574 -1.024 RESID 82 (K): N 128.076 128.076 126.691 1.385 RESID 82 (K): HA 5.245 5.245 5.465 -0.220 RESID 82 (K): CA 52.332 52.332 54.728 -2.396 RESID 82 (K): CB 32.179 32.179 36.520 -4.341 RESID 83 (V): N 124.216 124.216 122.365 1.851 RESID 83 (V): HA 4.908 4.908 4.845 0.063 RESID 83 (V): CA 58.380 58.380 60.899 -2.519 RESID 83 (V): CB 32.168 32.168 35.757 -3.589 RESID 84 (I): N 129.084 129.084 127.046 2.038 RESID 84 (I): HA 4.530 4.530 4.661 -0.131 RESID 84 (I): CA 58.406 58.406 60.186 -1.780 RESID 84 (I): CB 38.166 38.166 41.449 -3.283 RESID 85 (I): N 127.360 127.360 125.278 2.082 RESID 85 (I): HA 4.585 4.585 4.934 -0.349 RESID 85 (I): CA 58.460 58.460 59.702 -1.242 RESID 85 (I): CB 38.498 38.498 40.500 -2.002 RESID 86 (N): N 128.337 128.337 124.660 3.677 RESID 86 (N): HA 4.766 4.766 4.888 -0.122 RESID 86 (N): CA 50.182 50.182 53.206 -3.024 RESID 86 (N): CB 36.891 36.891 40.670 -3.780 RESID 87 (R): N 119.368 119.368 120.011 -0.643 RESID 87 (R): HA 3.991 3.991 4.164 -0.173 RESID 87 (R): CA 54.198 54.198 56.094 -1.896 RESID 87 (R): CB 28.403 28.403 30.792 -2.389 RESID 88 (N): N 125.082 125.082 123.862 1.220 RESID 88 (N): HA 4.725 4.725 4.468 0.257 RESID 88 (N): CA 49.103 49.103 53.541 -4.438 RESID 88 (N): CB 34.757 34.757 39.004 -4.247 RESID 89 (E): N 125.309 125.309 121.699 3.610 RESID 89 (E): HA 4.358 4.358 4.423 -0.065 RESID 89 (E): CA 53.013 53.013 55.539 -2.526 RESID 89 (E): CB 27.084 27.084 29.827 -2.743 RESID 90 (T): N 112.516 112.516 112.688 -0.172 RESID 90 (T): HA 4.534 4.534 4.632 -0.098 RESID 90 (T): CA 58.161 58.161 60.303 -2.142 RESID 90 (T): CB 68.409 68.409 71.926 -3.517 RESID 91 (N): N 116.717 116.717 121.778 -5.061 RESID 91 (N): HA 4.707 4.707 4.707 -0.000 RESID 91 (N): CA 49.796 49.796 53.536 -3.740 RESID 91 (N): CB 35.474 35.474 37.395 -1.921 RESID 92 (A): N 122.025 122.025 121.526 0.499 RESID 92 (A): HA 4.636 4.636 4.501 0.135 RESID 92 (A): CA 48.049 48.049 50.938 -2.889 RESID 92 (A): CB 19.716 19.716 20.765 -1.049 RESID 93 (S): N 115.895 115.895 120.330 -4.435 RESID 93 (S): HA 4.536 4.536 4.737 -0.201 RESID 93 (S): CA 54.865 54.865 57.648 -2.783 RESID 93 (S): CB 61.292 61.292 64.136 -2.844 RESID 94 (R): N 119.529 119.529 124.728 -5.199 RESID 94 (R): HA 4.914 4.914 4.778 0.136 RESID 94 (R): CA 52.096 52.096 54.385 -2.289 RESID 94 (R): CB 29.512 29.512 32.548 -3.036 RESID 95 (S): N 114.542 114.542 114.473 0.069 RESID 95 (S): HA 5.926 5.926 5.437 0.489 RESID 95 (S): CA 54.219 54.219 57.190 -2.971 RESID 95 (S): CB 65.271 65.271 66.879 -1.608 RESID 96 (F): N 117.183 117.183 115.408 1.775 RESID 96 (F): HA 5.338 5.338 5.058 0.280 RESID 96 (F): CA 54.480 54.480 56.400 -1.920 RESID 96 (F): CB 38.868 38.868 41.260 -2.392 RESID 97 (T): N 115.263 115.263 114.890 0.373 RESID 97 (T): HA 5.250 5.250 4.867 0.383 RESID 97 (T): CA 58.178 58.178 62.305 -4.127 RESID 97 (T): CB 69.068 69.068 72.336 -3.268 RESID 98 (V): N 125.442 125.442 125.498 -0.056 RESID 98 (V): HA 4.857 4.857 4.517 0.340 RESID 98 (V): CA 57.409 57.409 61.336 -3.926 RESID 98 (V): CB 32.929 32.929 34.368 -1.439 RESID 99 (C): N 127.111 127.111 125.171 1.940 RESID 99 (C): HA 5.346 5.346 5.544 -0.198 RESID 99 (C): CA 53.951 53.951 56.150 -2.199 RESID 99 (C): CB 25.942 25.942 30.683 -4.741 RESID 100 (V): N 120.146 120.146 115.928 4.218 RESID 100 (V): HA 5.383 5.383 5.259 0.124 RESID 100 (V): CA 55.713 55.713 59.684 -3.971 RESID 100 (V): CB 32.643 32.643 35.988 -3.345 RESID 101 (E): N 118.807 118.807 122.492 -3.685 RESID 101 (E): HA 4.752 4.752 5.005 -0.253 RESID 101 (E): CA 51.435 51.435 53.753 -2.318 RESID 101 (E): CB 31.721 31.721 33.660 -1.939 RESID 102 (A): N 124.088 124.088 125.094 -1.006 RESID 102 (A): HA 3.857 3.857 4.997 -1.140 RESID 102 (A): CA 47.878 47.878 50.957 -3.079 RESID 102 (A): CB 18.025 18.025 19.482 -1.457 RESID 103 (G): N 111.186 111.186 109.566 1.620 RESID 103 (G): CA 44.643 44.643 46.373 -1.730 RESID 104 (N): N 123.092 123.092 120.735 2.357 RESID 104 (N): HA 4.672 4.672 4.737 -0.065 RESID 104 (N): CA 50.696 50.696 53.202 -2.506 RESID 104 (N): CB 36.407 36.407 39.898 -3.491 RESID 105 (A): N 122.653 122.653 120.099 2.554 RESID 105 (A): HA 4.431 4.431 4.367 0.064 RESID 105 (A): CA 48.668 48.668 50.473 -1.805 RESID 105 (A): CB 18.936 18.936 21.380 -2.444 RESID 106 (F): N 116.011 116.011 114.661 1.350 RESID 106 (F): HA 5.417 5.417 5.440 -0.023 RESID 106 (F): CA 53.558 53.558 55.368 -1.810 RESID 106 (F): CB 40.484 40.484 42.739 -2.255 RESID 107 (D): N 121.992 121.992 119.546 2.446 RESID 107 (D): HA 4.594 4.594 4.654 -0.060 RESID 107 (D): CA 50.524 50.524 53.016 -2.492 RESID 107 (D): CB 43.091 43.091 44.832 -1.741 RESID 108 (E): N 119.354 119.354 122.459 -3.105 RESID 108 (E): HA 5.009 5.009 4.890 0.119 RESID 108 (E): CA 51.988 51.988 54.611 -2.623 RESID 108 (E): CB 31.317 31.317 32.811 -1.494 RESID 109 (F): N 122.098 122.098 124.315 -2.217 RESID 109 (F): HA 4.958 4.958 5.034 -0.076 RESID 109 (F): CA 52.787 52.787 56.183 -3.396 RESID 109 (F): CB 40.443 40.443 41.861 -1.418 RESID 110 (K): N 124.500 124.500 121.687 2.813 RESID 110 (K): HA 4.692 4.692 4.455 0.237 RESID 110 (K): CA 51.891 51.891 56.426 -4.535 RESID 110 (K): CB 33.012 33.012 34.031 -1.019 RESID 111 (F): N 125.010 125.010 119.495 5.515 RESID 111 (F): HA 4.754 4.754 5.229 -0.475 RESID 111 (F): CA 58.184 58.184 56.081 2.103 RESID 111 (F): CB 38.380 38.380 42.378 -3.998 RESID 112 (V): N 122.957 122.957 116.064 6.893 RESID 112 (V): HA 4.440 4.440 4.860 -0.420 RESID 112 (V): CA 58.256 58.256 59.457 -1.201 RESID 112 (V): CB 31.093 31.093 35.860 -4.767 RESID 113 (Q): N 130.864 130.864 122.016 8.848 RESID 113 (Q): HA 5.319 5.319 4.996 0.323 RESID 113 (Q): CA 51.119 51.119 54.084 -2.966 RESID 113 (Q): CB 28.164 28.164 33.121 -4.957 RESID 114 (D): N 126.272 126.272 126.291 -0.019 RESID 114 (D): HA 4.327 4.327 4.588 -0.261 RESID 114 (D): CA 51.773 51.773 54.665 -2.892 RESID 114 (D): CB 39.855 39.855 42.502 -2.647 RESID 115 (A): N 120.134 120.134 121.172 -1.038 RESID 115 (A): HA 3.699 3.699 4.276 -0.577 RESID 115 (A): CA 48.901 48.901 51.848 -2.947 RESID 115 (A): CB 17.751 17.751 20.099 -2.348 RESID 116 (A): N 121.377 121.377 124.472 -3.095 RESID 116 (A): HA 3.953 3.953 4.362 -0.409 RESID 116 (A): CA 49.988 49.988 51.600 -1.612 RESID 116 (A): CB 16.200 16.200 18.931 -2.731 RESID 117 (K): N 121.536 121.536 126.807 -5.271 RESID 117 (K): HA 4.139 4.139 4.314 -0.175 RESID 117 (K): CA 53.646 53.646 55.955 -2.309 RESID 117 (K): CB 30.579 30.579 31.737 -1.158 N HA C CA CB H RESID 6 (D): -6.025 0.099 ----- -3.843 -2.829 ----- RESID 7 (P): ----- -0.055 ----- -3.351 -2.692 ----- RESID 8 (D): 3.921 -0.089 ----- -2.762 -2.869 ----- RESID 9 (G): 0.534 ----- ----- -1.920 ----- ----- RESID 10 (L): 1.802 -0.177 ----- -2.637 -2.781 ----- RESID 11 (A): 3.017 -0.366 ----- -2.358 -3.168 ----- RESID 12 (D): -1.782 -0.047 ----- -2.111 -4.144 ----- RESID 13 (P): ----- -0.143 ----- -2.999 -2.562 ----- RESID 14 (M): -1.640 -0.942 ----- -0.080 -2.305 ----- RESID 15 (K): 1.856 -0.257 ----- -4.036 -4.479 ----- RESID 16 (W): 4.251 -0.242 ----- -2.963 -3.889 ----- RESID 17 (S): 1.222 -0.230 ----- -3.142 -2.990 ----- RESID 18 (K): -0.009 0.089 ----- -1.230 -0.614 ----- RESID 19 (V): -2.449 0.421 ----- -4.628 -0.556 ----- RESID 20 (P): ----- -0.136 ----- -2.442 -2.701 ----- RESID 21 (S): 1.004 -0.034 ----- -3.733 -2.664 ----- RESID 22 (G): -0.486 ----- ----- -2.545 ----- ----- RESID 23 (L): 0.060 -0.193 ----- -1.793 -1.849 ----- RESID 24 (K): 0.079 -0.072 ----- -1.460 -0.575 ----- RESID 25 (N): 2.947 -0.073 ----- -2.216 -3.254 ----- RESID 26 (G): -0.419 ----- ----- -1.357 ----- ----- RESID 27 (E): 0.362 0.459 ----- -3.660 -1.997 ----- RESID 28 (L): 5.212 -0.433 ----- -3.492 -2.073 ----- RESID 29 (K): 6.223 0.084 ----- -2.616 -6.541 ----- RESID 30 (V): 6.814 -0.359 ----- -2.077 -3.796 ----- RESID 31 (E): 2.876 -0.161 ----- -1.643 -2.695 ----- RESID 32 (A): 6.883 -0.353 ----- -0.666 -3.188 ----- RESID 33 (E): -3.240 -0.472 ----- -0.133 -4.518 ----- RESID 34 (G): -3.446 ----- ----- -4.380 ----- ----- RESID 35 (G): -2.328 ----- ----- -1.015 ----- ----- RESID 36 (S): 2.181 -0.030 ----- -2.390 -3.887 ----- RESID 37 (S): 3.864 0.088 ----- -2.091 -1.403 ----- RESID 38 (L): -0.549 0.075 ----- -2.806 -1.283 ----- RESID 39 (F): 0.337 0.225 ----- -3.798 -3.711 ----- RESID 40 (A): 0.596 0.115 ----- -2.777 -1.976 ----- RESID 41 (C): 0.161 -0.116 ----- -3.217 -1.455 ----- RESID 42 (K): 2.488 0.149 ----- -4.154 -0.826 ----- RESID 43 (N): -0.945 -0.041 ----- -3.278 -3.735 ----- RESID 44 (Y): 1.261 0.073 ----- -2.605 -4.680 ----- RESID 45 (K): -0.492 -0.865 ----- -2.146 -3.085 ----- RESID 46 (S): -6.061 -0.469 ----- -4.810 -1.802 ----- RESID 47 (F): -3.359 -0.831 ----- -2.143 -4.873 ----- RESID 48 (W): -0.988 0.204 ----- -2.214 -1.167 ----- RESID 49 (I): -1.114 -0.476 ----- -0.946 -1.716 ----- RESID 50 (S): 2.806 -0.094 ----- -2.319 -0.743 ----- RESID 51 (S): -3.628 -0.544 ----- -1.736 -3.244 ----- RESID 52 (V): -0.493 -0.035 ----- -1.715 -3.899 ----- RESID 53 (K): 0.889 0.416 ----- -2.920 -0.221 ----- RESID 54 (E): -0.642 0.037 ----- -3.085 -1.027 ----- RESID 55 (E): 7.358 -0.736 ----- -1.423 -5.919 ----- RESID 56 (G): -3.598 ----- ----- -3.376 ----- ----- RESID 57 (K): 3.328 -0.125 ----- -1.990 -2.891 ----- RESID 58 (F): 1.587 -0.442 ----- -2.048 -3.998 ----- RESID 59 (K): 3.527 -0.341 ----- -3.987 -5.548 ----- RESID 60 (E): 3.633 -0.161 ----- -2.273 -3.052 ----- RESID 61 (N): 2.850 -0.115 ----- -2.318 -4.969 ----- RESID 62 (T): -2.902 -0.188 ----- -2.631 -1.929 ----- RESID 63 (S): 0.775 0.279 ----- -3.106 -3.145 ----- RESID 64 (Y): 1.592 -0.216 ----- -0.462 -2.151 ----- RESID 65 (K): 0.923 0.227 ----- -3.350 -1.797 ----- RESID 66 (E): -2.378 0.373 ----- -3.125 -2.285 ----- RESID 67 (F): -0.386 -0.331 ----- -0.488 -2.255 ----- RESID 68 (D): 2.104 -0.408 ----- -2.441 -2.117 ----- RESID 69 (G): 5.757 ----- ----- -3.368 ----- ----- RESID 70 (G): 2.691 ----- ----- -2.110 ----- ----- RESID 71 (W): -0.107 -0.153 ----- -2.519 -4.978 ----- RESID 72 (Y): -7.900 0.029 ----- -5.436 -2.040 ----- RESID 73 (L): -5.195 -0.153 ----- -2.255 -3.115 ----- RESID 74 (V): 1.396 -0.400 ----- -1.877 -3.034 ----- RESID 75 (K): 1.436 -0.182 ----- -2.508 -2.944 ----- RESID 76 (I): 2.226 0.236 ----- -3.208 -2.251 ----- RESID 77 (E): 0.386 -0.236 ----- -2.904 -2.106 ----- RESID 78 (D): 0.962 -0.190 ----- -3.403 -3.650 ----- RESID 79 (N): 1.213 -0.548 ----- -2.127 -5.275 ----- RESID 80 (E): -2.502 0.385 ----- -3.069 -0.437 ----- RESID 81 (L): -3.415 -0.085 ----- -3.803 -1.024 ----- RESID 82 (K): 1.385 -0.220 ----- -2.396 -4.341 ----- RESID 83 (V): 1.851 0.063 ----- -2.519 -3.589 ----- RESID 84 (I): 2.038 -0.131 ----- -1.780 -3.283 ----- RESID 85 (I): 2.082 -0.349 ----- -1.242 -2.002 ----- RESID 86 (N): 3.677 -0.122 ----- -3.024 -3.780 ----- RESID 87 (R): -0.643 -0.173 ----- -1.896 -2.389 ----- RESID 88 (N): 1.220 0.257 ----- -4.438 -4.247 ----- RESID 89 (E): 3.610 -0.065 ----- -2.526 -2.743 ----- RESID 90 (T): -0.172 -0.098 ----- -2.142 -3.517 ----- RESID 91 (N): -5.061 -0.000 ----- -3.740 -1.921 ----- RESID 92 (A): 0.499 0.135 ----- -2.889 -1.049 ----- RESID 93 (S): -4.435 -0.201 ----- -2.783 -2.844 ----- RESID 94 (R): -5.199 0.136 ----- -2.289 -3.036 ----- RESID 95 (S): 0.069 0.489 ----- -2.971 -1.608 ----- RESID 96 (F): 1.775 0.280 ----- -1.920 -2.392 ----- RESID 97 (T): 0.373 0.383 ----- -4.127 -3.268 ----- RESID 98 (V): -0.056 0.340 ----- -3.926 -1.439 ----- RESID 99 (C): 1.940 -0.198 ----- -2.199 -4.741 ----- RESID 100 (V): 4.218 0.124 ----- -3.971 -3.345 ----- RESID 101 (E): -3.685 -0.253 ----- -2.318 -1.939 ----- RESID 102 (A): -1.006 -1.140 ----- -3.079 -1.457 ----- RESID 103 (G): 1.620 ----- ----- -1.730 ----- ----- RESID 104 (N): 2.357 -0.065 ----- -2.506 -3.491 ----- RESID 105 (A): 2.554 0.064 ----- -1.805 -2.444 ----- RESID 106 (F): 1.350 -0.023 ----- -1.810 -2.255 ----- RESID 107 (D): 2.446 -0.060 ----- -2.492 -1.741 ----- RESID 108 (E): -3.105 0.119 ----- -2.623 -1.494 ----- RESID 109 (F): -2.217 -0.076 ----- -3.396 -1.418 ----- RESID 110 (K): 2.813 0.237 ----- -4.535 -1.019 ----- RESID 111 (F): 5.515 -0.475 ----- 2.103 -3.998 ----- RESID 112 (V): 6.893 -0.420 ----- -1.201 -4.767 ----- RESID 113 (Q): 8.848 0.323 ----- -2.966 -4.957 ----- RESID 114 (D): -0.019 -0.261 ----- -2.892 -2.647 ----- RESID 115 (A): -1.038 -0.577 ----- -2.947 -2.348 ----- RESID 116 (A): -3.095 -0.409 ----- -1.612 -2.731 ----- RESID 117 (K): -5.271 -0.175 ----- -2.309 -1.158 ----- DATA CS_STAT_INFO N RMS: 3.159 ppm Count: 110 Average Difference: -0.571 +/- 3.121 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 112 Average Difference: 0.131 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.777 ppm Count: 113 Average Difference: 2.559 +/- 1.083 ppm DATA CS_STAT_INFO CB RMS: 3.049 ppm Count: 104 Average Difference: 2.759 +/- 1.306 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.267 116.267 116.846 -0.579 RESID 5 (S): HA 4.349 4.349 4.795 -0.446 RESID 5 (S): CA 55.478 55.478 57.362 -1.884 RESID 5 (S): CB 61.191 61.191 65.391 -4.200 RESID 6 (D): N 123.039 123.039 121.753 1.286 RESID 6 (D): HA 4.827 4.827 4.935 -0.108 RESID 6 (D): CA 49.671 49.671 51.393 -1.722 RESID 6 (D): CB 38.656 38.656 40.274 -1.618 RESID 7 (P): HA 4.317 4.317 4.349 -0.032 RESID 7 (P): CA 61.147 61.147 64.646 -3.499 RESID 7 (P): CB 29.478 29.478 32.191 -2.713 RESID 8 (D): N 119.159 119.159 115.509 3.650 RESID 8 (D): HA 4.565 4.565 4.725 -0.160 RESID 8 (D): CA 51.860 51.860 53.848 -1.988 RESID 8 (D): CB 38.725 38.725 40.332 -1.607 RESID 9 (G): N 108.837 108.837 108.607 0.230 RESID 9 (G): CA 43.136 43.136 46.563 -3.427 RESID 10 (L): N 121.571 121.571 115.516 6.055 RESID 10 (L): HA 4.267 4.267 4.622 -0.355 RESID 10 (L): CA 52.391 52.391 54.342 -1.951 RESID 10 (L): CB 39.863 39.863 41.017 -1.154 RESID 11 (A): N 125.169 125.169 118.926 6.243 RESID 11 (A): HA 4.336 4.336 4.487 -0.151 RESID 11 (A): CA 48.984 48.984 51.325 -2.341 RESID 11 (A): CB 17.182 17.182 19.717 -2.535 RESID 12 (D): N 122.672 122.672 122.458 0.214 RESID 12 (D): HA 4.736 4.736 4.740 -0.004 RESID 12 (D): CA 49.702 49.702 54.120 -4.418 RESID 12 (D): CB 37.831 37.831 41.938 -4.107 RESID 13 (P): HA 4.304 4.304 4.547 -0.243 RESID 13 (P): CA 59.600 59.600 62.772 -3.172 RESID 13 (P): CB 29.516 29.516 32.767 -3.252 RESID 14 (M): N 120.151 120.151 120.443 -0.292 RESID 14 (M): HA 3.780 3.780 4.485 -0.705 RESID 14 (M): CA 55.822 55.822 55.812 0.010 RESID 14 (M): CB 30.909 30.909 31.448 -0.539 RESID 15 (K): N 123.897 123.897 122.773 1.124 RESID 15 (K): HA 4.457 4.457 4.510 -0.053 RESID 15 (K): CA 51.407 51.407 55.807 -4.400 RESID 15 (K): CB 32.453 32.453 33.707 -1.254 RESID 16 (W): N 125.776 125.776 123.984 1.792 RESID 16 (W): HA 5.075 5.075 5.294 -0.219 RESID 16 (W): CA 53.652 53.652 56.400 -2.748 RESID 16 (W): CB 28.000 28.000 31.383 -3.383 RESID 17 (S): N 120.772 120.772 119.709 1.063 RESID 17 (S): HA 4.403 4.403 4.627 -0.224 RESID 17 (S): CA 56.167 56.167 58.266 -2.099 RESID 17 (S): CB 60.833 60.833 63.282 -2.449 RESID 18 (K): N 121.096 121.096 121.203 -0.107 RESID 18 (K): HA 4.718 4.718 4.550 0.168 RESID 18 (K): CA 53.735 53.735 56.264 -2.529 RESID 18 (K): CB 32.917 32.917 35.442 -2.525 RESID 19 (V): N 116.358 116.358 119.248 -2.890 RESID 19 (V): HA 4.423 4.423 4.827 -0.404 RESID 19 (V): CA 55.230 55.230 57.804 -2.574 RESID 19 (V): CB 31.026 31.026 34.319 -3.293 RESID 20 (P): HA 4.303 4.303 4.510 -0.207 RESID 20 (P): CA 59.770 59.770 62.363 -2.593 RESID 20 (P): CB 29.553 29.553 32.644 -3.091 RESID 21 (S): N 118.882 118.882 115.251 3.631 RESID 21 (S): HA 4.084 4.084 4.311 -0.227 RESID 21 (S): CA 57.657 57.657 59.394 -1.737 RESID 21 (S): CB 60.173 60.173 63.354 -3.181 RESID 22 (G): N 109.523 109.523 109.403 0.120 RESID 22 (G): CA 42.404 42.404 44.965 -2.561 RESID 23 (L): N 123.003 123.003 123.091 -0.088 RESID 23 (L): HA 4.034 4.034 4.215 -0.181 RESID 23 (L): CA 53.603 53.603 55.056 -1.453 RESID 23 (L): CB 40.071 40.071 41.996 -1.925 RESID 24 (K): N 129.004 129.004 127.105 1.899 RESID 24 (K): HA 4.510 4.510 4.287 0.223 RESID 24 (K): CA 53.237 53.237 55.904 -2.667 RESID 24 (K): CB 32.161 32.161 32.957 -0.796 RESID 25 (N): N 126.336 126.336 119.863 6.473 RESID 25 (N): HA 4.324 4.324 4.450 -0.126 RESID 25 (N): CA 51.620 51.620 54.121 -2.501 RESID 25 (N): CB 34.985 34.985 37.642 -2.657 RESID 26 (G): N 103.076 103.076 106.734 -3.658 RESID 26 (G): CA 43.549 43.549 44.841 -1.292 RESID 27 (E): N 120.878 120.878 119.849 1.029 RESID 27 (E): HA 5.202 5.202 5.332 -0.130 RESID 27 (E): CA 51.233 51.233 54.288 -3.055 RESID 27 (E): CB 30.761 30.761 32.975 -2.214 RESID 28 (L): N 128.583 128.583 125.142 3.441 RESID 28 (L): HA 4.555 4.555 4.925 -0.370 RESID 28 (L): CA 50.324 50.324 53.816 -3.492 RESID 28 (L): CB 43.517 43.517 43.571 -0.054 RESID 29 (K): N 127.554 127.554 125.019 2.535 RESID 29 (K): HA 4.901 4.901 4.568 0.333 RESID 29 (K): CA 52.839 52.839 55.733 -2.894 RESID 29 (K): CB 29.523 29.523 33.287 -3.764 RESID 30 (V): N 127.915 127.915 122.652 5.263 RESID 30 (V): HA 4.184 4.184 4.539 -0.355 RESID 30 (V): CA 58.308 58.308 60.118 -1.810 RESID 30 (V): CB 32.270 32.270 36.007 -3.737 RESID 31 (E): N 125.151 125.151 124.425 0.726 RESID 31 (E): HA 4.361 4.361 4.469 -0.108 RESID 31 (E): CA 54.100 54.100 55.873 -1.772 RESID 31 (E): CB 27.703 27.703 30.449 -2.746 RESID 32 (A): N 126.271 126.271 120.840 5.431 RESID 32 (A): HA 4.016 4.016 4.300 -0.284 RESID 32 (A): CA 53.127 53.127 54.398 -1.271 RESID 32 (A): CB 15.266 15.266 18.760 -3.494 RESID 33 (E): N 113.076 113.076 115.774 -2.698 RESID 33 (E): HA 3.965 3.965 4.304 -0.339 RESID 33 (E): CA 55.985 55.985 56.025 -0.040 RESID 33 (E): CB 26.929 26.929 29.734 -2.805 RESID 34 (G): N 104.905 104.905 109.020 -4.115 RESID 34 (G): CA 40.707 40.707 45.121 -4.414 RESID 35 (G): N 105.946 105.946 106.304 -0.358 RESID 35 (G): CA 42.988 42.988 44.280 -1.292 RESID 36 (S): N 116.044 116.044 116.043 0.001 RESID 36 (S): HA 5.539 5.539 4.786 0.753 RESID 36 (S): CA 54.323 54.323 57.979 -3.656 RESID 36 (S): CB 62.808 62.808 65.452 -2.644 RESID 37 (S): N 119.501 119.501 115.042 4.459 RESID 37 (S): HA 4.712 4.712 4.613 0.099 RESID 37 (S): CA 55.548 55.548 57.404 -1.856 RESID 37 (S): CB 63.943 63.943 66.145 -2.202 RESID 38 (L): N 125.962 125.962 121.434 4.528 RESID 38 (L): HA 5.253 5.253 4.910 0.343 RESID 38 (L): CA 51.782 51.782 55.079 -3.297 RESID 38 (L): CB 42.834 42.834 46.165 -3.331 RESID 39 (F): N 124.707 124.707 122.981 1.726 RESID 39 (F): HA 5.139 5.139 5.294 -0.155 RESID 39 (F): CA 52.131 52.131 56.076 -3.945 RESID 39 (F): CB 38.952 38.952 40.775 -1.823 RESID 40 (A): N 124.994 124.994 126.802 -1.808 RESID 40 (A): HA 5.635 5.635 5.033 0.602 RESID 40 (A): CA 48.301 48.301 50.421 -2.120 RESID 40 (A): CB 19.446 19.446 19.173 0.273 RESID 41 (C): N 125.757 125.757 125.559 0.198 RESID 41 (C): HA 4.146 4.146 4.221 -0.075 RESID 41 (C): CA 56.465 56.465 59.861 -3.396 RESID 41 (C): CB 25.973 25.973 27.608 -1.635 RESID 42 (K): N 129.019 129.019 128.312 0.707 RESID 42 (K): HA 4.260 4.260 4.020 0.240 RESID 42 (K): CA 54.851 54.851 58.569 -3.718 RESID 42 (K): CB 32.107 32.107 32.574 -0.467 RESID 43 (N): N 113.240 113.240 115.008 -1.768 RESID 43 (N): HA 4.525 4.525 4.556 -0.031 RESID 43 (N): CA 50.235 50.235 52.776 -2.541 RESID 43 (N): CB 34.861 34.861 39.578 -4.716 RESID 44 (Y): N 119.335 119.335 118.227 1.108 RESID 44 (Y): HA 4.557 4.557 4.538 0.019 RESID 44 (Y): CA 55.718 55.718 58.366 -2.648 RESID 44 (Y): CB 37.372 37.372 41.758 -4.386 RESID 45 (K): N 120.676 120.676 120.494 0.182 RESID 45 (K): HA 4.036 4.036 4.751 -0.715 RESID 45 (K): CA 54.538 54.538 56.352 -1.814 RESID 45 (K): CB 30.233 30.233 32.937 -2.704 RESID 46 (S): N 108.797 108.797 114.753 -5.956 RESID 46 (S): HA 4.388 4.388 4.637 -0.249 RESID 46 (S): CA 53.664 53.664 58.486 -4.822 RESID 46 (S): CB 61.810 61.810 63.756 -1.946 RESID 47 (F): N 117.325 117.325 119.011 -1.686 RESID 47 (F): HA 4.642 4.642 5.395 -0.753 RESID 47 (F): CA 53.617 53.617 57.023 -3.406 RESID 47 (F): CB 37.101 37.101 42.390 -5.289 RESID 48 (W): N 117.090 117.090 118.699 -1.609 RESID 48 (W): HA 5.235 5.235 5.183 0.052 RESID 48 (W): CA 53.492 53.492 55.535 -2.043 RESID 48 (W): CB 29.895 29.895 31.281 -1.386 RESID 49 (I): N 119.682 119.682 121.463 -1.781 RESID 49 (I): HA 4.031 4.031 4.579 -0.548 RESID 49 (I): CA 60.473 60.473 62.137 -1.664 RESID 49 (I): CB 36.436 36.436 37.474 -1.038 RESID 50 (S): N 124.071 124.071 121.407 2.664 RESID 50 (S): HA 4.708 4.708 4.901 -0.193 RESID 50 (S): CA 56.110 56.110 57.838 -1.728 RESID 50 (S): CB 63.816 63.816 64.593 -0.777 RESID 51 (S): N 111.253 111.253 116.804 -5.551 RESID 51 (S): HA 4.557 4.557 4.513 0.044 RESID 51 (S): CA 55.564 55.564 57.706 -2.142 RESID 51 (S): CB 62.821 62.821 64.452 -1.631 RESID 52 (V): N 121.147 121.147 122.255 -1.108 RESID 52 (V): HA 4.731 4.731 4.600 0.131 RESID 52 (V): CA 59.126 59.126 61.039 -1.913 RESID 52 (V): CB 32.500 32.500 35.491 -2.991 RESID 53 (K): N 126.128 126.128 125.072 1.056 RESID 53 (K): HA 5.007 5.007 5.173 -0.166 RESID 53 (K): CA 51.723 51.723 54.301 -2.578 RESID 53 (K): CB 33.772 33.772 35.657 -1.885 RESID 54 (E): N 124.160 124.160 123.605 0.555 RESID 54 (E): HA 4.758 4.758 3.369 1.389 RESID 54 (E): CA 53.259 53.259 55.771 -2.512 RESID 54 (E): CB 31.059 31.059 31.170 -0.111 RESID 55 (E): N 127.218 127.218 118.312 8.906 RESID 55 (E): HA 3.908 3.908 4.458 -0.550 RESID 55 (E): CA 54.546 54.546 56.280 -1.734 RESID 55 (E): CB 25.294 25.294 31.523 -6.229 RESID 56 (G): N 104.894 104.894 107.207 -2.313 RESID 56 (G): CA 42.881 42.881 45.622 -2.741 RESID 57 (K): N 120.444 120.444 118.038 2.406 RESID 57 (K): HA 4.564 4.564 4.660 -0.096 RESID 57 (K): CA 51.959 51.959 53.380 -1.421 RESID 57 (K): CB 32.188 32.188 34.991 -2.803 RESID 58 (F): N 121.824 121.824 120.751 1.073 RESID 58 (F): HA 4.771 4.771 4.908 -0.137 RESID 58 (F): CA 56.165 56.165 55.016 1.149 RESID 58 (F): CB 36.902 36.902 38.335 -1.433 RESID 59 (K): N 123.205 123.205 124.583 -1.378 RESID 59 (K): HA 4.451 4.451 4.442 0.009 RESID 59 (K): CA 50.985 50.985 55.879 -4.894 RESID 59 (K): CB 29.791 29.791 33.408 -3.617 RESID 60 (E): N 122.647 122.647 120.007 2.640 RESID 60 (E): HA 4.260 4.260 4.341 -0.081 RESID 60 (E): CA 53.906 53.906 56.355 -2.449 RESID 60 (E): CB 27.663 27.663 30.239 -2.576 RESID 61 (N): N 119.907 119.907 118.108 1.799 RESID 61 (N): HA 4.845 4.845 5.197 -0.352 RESID 61 (N): CA 50.752 50.752 53.181 -2.429 RESID 61 (N): CB 36.023 36.023 40.716 -4.693 RESID 62 (T): N 113.271 113.271 114.637 -1.366 RESID 62 (T): HA 4.308 4.308 4.440 -0.132 RESID 62 (T): CA 59.310 59.310 62.006 -2.696 RESID 62 (T): CB 66.813 66.813 68.490 -1.677 RESID 63 (S): N 116.521 116.521 115.617 0.904 RESID 63 (S): HA 4.650 4.650 4.428 0.222 RESID 63 (S): CA 54.094 54.094 57.452 -3.358 RESID 63 (S): CB 61.617 61.617 64.116 -2.499 RESID 64 (Y): N 120.183 120.183 119.471 0.712 RESID 64 (Y): HA 4.838 4.838 5.037 -0.199 RESID 64 (Y): CA 56.403 56.403 57.104 -0.701 RESID 64 (Y): CB 36.569 36.569 38.694 -2.126 RESID 65 (K): N 115.195 115.195 115.433 -0.238 RESID 65 (K): HA 4.721 4.721 4.677 0.044 RESID 65 (K): CA 52.706 52.706 56.852 -4.146 RESID 65 (K): CB 31.820 31.820 35.179 -3.359 RESID 66 (E): N 117.231 117.231 119.877 -2.646 RESID 66 (E): HA 5.213 5.213 5.177 0.036 RESID 66 (E): CA 52.613 52.613 56.112 -3.499 RESID 66 (E): CB 30.793 30.793 34.587 -3.794 RESID 67 (F): N 121.532 121.532 122.766 -1.234 RESID 67 (F): HA 4.430 4.430 4.850 -0.420 RESID 67 (F): CA 56.269 56.269 57.817 -1.548 RESID 67 (F): CB 40.275 40.275 42.396 -2.121 RESID 68 (D): N 128.157 128.157 127.259 0.898 RESID 68 (D): HA 4.428 4.428 4.920 -0.492 RESID 68 (D): CA 49.556 49.556 53.530 -3.974 RESID 68 (D): CB 38.424 38.424 40.341 -1.917 RESID 69 (G): N 114.151 114.151 110.986 3.165 RESID 69 (G): CA 40.899 40.899 44.447 -3.547 RESID 70 (G): N 113.714 113.714 110.880 2.834 RESID 70 (G): CA 43.994 43.994 46.281 -2.287 RESID 71 (W): N 117.823 117.823 121.475 -3.652 RESID 71 (W): HA 4.808 4.808 4.868 -0.060 RESID 71 (W): CA 52.777 52.777 56.069 -3.292 RESID 71 (W): CB 25.645 25.645 29.108 -3.462 RESID 72 (Y): N 114.204 114.204 118.606 -4.402 RESID 72 (Y): HA 5.125 5.125 4.910 0.215 RESID 72 (Y): CA 51.435 51.435 57.035 -5.600 RESID 72 (Y): CB 38.620 38.620 41.113 -2.493 RESID 73 (L): N 121.469 121.469 126.342 -4.873 RESID 73 (L): HA 4.767 4.767 5.007 -0.240 RESID 73 (L): CA 51.332 51.332 54.166 -2.834 RESID 73 (L): CB 43.403 43.403 46.041 -2.638 RESID 74 (V): N 124.558 124.558 126.809 -2.251 RESID 74 (V): HA 4.783 4.783 4.818 -0.035 RESID 74 (V): CA 57.812 57.812 60.698 -2.886 RESID 74 (V): CB 31.820 31.820 33.057 -1.237 RESID 75 (K): N 125.824 125.824 126.729 -0.905 RESID 75 (K): HA 5.110 5.110 5.031 0.079 RESID 75 (K): CA 52.804 52.804 55.726 -2.922 RESID 75 (K): CB 34.575 34.575 36.868 -2.293 RESID 76 (I): N 124.647 124.647 124.550 0.097 RESID 76 (I): HA 5.078 5.078 4.430 0.648 RESID 76 (I): CA 57.367 57.367 60.670 -3.303 RESID 76 (I): CB 37.593 37.593 38.980 -1.387 RESID 77 (E): N 128.081 128.081 128.649 -0.568 RESID 77 (E): HA 4.444 4.444 4.580 -0.136 RESID 77 (E): CA 52.471 52.471 54.805 -2.334 RESID 77 (E): CB 29.914 29.914 32.788 -2.874 RESID 78 (D): N 126.158 126.158 123.882 2.276 RESID 78 (D): HA 4.100 4.100 4.171 -0.071 RESID 78 (D): CA 54.063 54.063 57.233 -3.170 RESID 78 (D): CB 36.738 36.738 40.782 -4.044 RESID 79 (N): N 118.653 118.653 116.815 1.838 RESID 79 (N): HA 4.646 4.646 4.922 -0.276 RESID 79 (N): CA 51.209 51.209 53.505 -2.296 RESID 79 (N): CB 35.350 35.350 40.347 -4.997 RESID 80 (E): N 120.378 120.378 123.375 -2.997 RESID 80 (E): HA 5.509 5.509 4.988 0.521 RESID 80 (E): CA 52.860 52.860 55.949 -3.089 RESID 80 (E): CB 29.673 29.673 29.724 -0.051 RESID 81 (L): N 125.771 125.771 128.517 -2.746 RESID 81 (L): HA 4.966 4.966 5.166 -0.200 RESID 81 (L): CA 51.014 51.014 54.958 -3.943 RESID 81 (L): CB 42.550 42.550 43.830 -1.280 RESID 82 (K): N 128.076 128.076 123.456 4.620 RESID 82 (K): HA 5.245 5.245 4.997 0.248 RESID 82 (K): CA 52.332 52.332 55.049 -2.717 RESID 82 (K): CB 32.179 32.179 36.670 -4.491 RESID 83 (V): N 124.216 124.216 119.501 4.715 RESID 83 (V): HA 4.908 4.908 5.069 -0.161 RESID 83 (V): CA 58.380 58.380 60.371 -1.991 RESID 83 (V): CB 32.168 32.168 35.604 -3.436 RESID 84 (I): N 129.084 129.084 128.105 0.979 RESID 84 (I): HA 4.530 4.530 4.546 -0.016 RESID 84 (I): CA 58.406 58.406 59.603 -1.197 RESID 84 (I): CB 38.166 38.166 41.941 -3.776 RESID 85 (I): N 127.360 127.360 122.215 5.145 RESID 85 (I): HA 4.585 4.585 4.684 -0.099 RESID 85 (I): CA 58.460 58.460 59.836 -1.376 RESID 85 (I): CB 38.498 38.498 40.648 -2.151 RESID 86 (N): N 128.337 128.337 125.586 2.751 RESID 86 (N): HA 4.766 4.766 4.908 -0.142 RESID 86 (N): CA 50.182 50.182 52.733 -2.551 RESID 86 (N): CB 36.891 36.891 39.955 -3.064 RESID 87 (R): N 119.368 119.368 120.567 -1.199 RESID 87 (R): HA 3.991 3.991 4.291 -0.300 RESID 87 (R): CA 54.198 54.198 56.319 -2.120 RESID 87 (R): CB 28.403 28.403 30.430 -2.027 RESID 88 (N): N 125.082 125.082 125.117 -0.035 RESID 88 (N): HA 4.725 4.725 4.424 0.301 RESID 88 (N): CA 49.103 49.103 53.534 -4.431 RESID 88 (N): CB 34.757 34.757 38.923 -4.167 RESID 89 (E): N 125.309 125.309 122.067 3.242 RESID 89 (E): HA 4.358 4.358 4.229 0.129 RESID 89 (E): CA 53.013 53.013 56.557 -3.544 RESID 89 (E): CB 27.084 27.084 28.986 -1.902 RESID 90 (T): N 112.516 112.516 110.715 1.801 RESID 90 (T): HA 4.534 4.534 4.591 -0.057 RESID 90 (T): CA 58.161 58.161 59.526 -1.365 RESID 90 (T): CB 68.409 68.409 72.256 -3.847 RESID 91 (N): N 116.717 116.717 119.561 -2.844 RESID 91 (N): HA 4.707 4.707 4.503 0.204 RESID 91 (N): CA 49.796 49.796 54.020 -4.224 RESID 91 (N): CB 35.474 35.474 38.027 -2.553 RESID 92 (A): N 122.025 122.025 123.386 -1.361 RESID 92 (A): HA 4.636 4.636 4.565 0.071 RESID 92 (A): CA 48.049 48.049 50.521 -2.472 RESID 92 (A): CB 19.716 19.716 20.110 -0.395 RESID 93 (S): N 115.895 115.895 120.095 -4.200 RESID 93 (S): HA 4.536 4.536 4.849 -0.313 RESID 93 (S): CA 54.865 54.865 58.629 -3.764 RESID 93 (S): CB 61.292 61.292 64.135 -2.843 RESID 94 (R): N 119.529 119.529 119.458 0.071 RESID 94 (R): HA 4.914 4.914 4.809 0.105 RESID 94 (R): CA 52.096 52.096 54.930 -2.834 RESID 94 (R): CB 29.512 29.512 33.121 -3.609 RESID 95 (S): N 114.542 114.542 114.052 0.490 RESID 95 (S): HA 5.926 5.926 5.023 0.903 RESID 95 (S): CA 54.219 54.219 57.971 -3.752 RESID 95 (S): CB 65.271 65.271 65.197 0.074 RESID 96 (F): N 117.183 117.183 119.098 -1.915 RESID 96 (F): HA 5.338 5.338 5.222 0.116 RESID 96 (F): CA 54.480 54.480 56.510 -2.030 RESID 96 (F): CB 38.868 38.868 43.810 -4.942 RESID 97 (T): N 115.263 115.263 116.755 -1.492 RESID 97 (T): HA 5.250 5.250 4.924 0.326 RESID 97 (T): CA 58.178 58.178 62.158 -3.980 RESID 97 (T): CB 69.068 69.068 71.266 -2.198 RESID 98 (V): N 125.442 125.442 127.293 -1.851 RESID 98 (V): HA 4.857 4.857 4.345 0.512 RESID 98 (V): CA 57.409 57.409 61.606 -4.197 RESID 98 (V): CB 32.929 32.929 33.929 -1.000 RESID 99 (C): N 127.111 127.111 127.198 -0.087 RESID 99 (C): HA 5.346 5.346 4.750 0.596 RESID 99 (C): CA 53.951 53.951 57.708 -3.757 RESID 99 (C): CB 25.942 25.942 30.133 -4.191 RESID 100 (V): N 120.146 120.146 117.881 2.265 RESID 100 (V): HA 5.383 5.383 5.265 0.118 RESID 100 (V): CA 55.713 55.713 59.055 -3.342 RESID 100 (V): CB 32.643 32.643 35.716 -3.073 RESID 101 (E): N 118.807 118.807 119.352 -0.545 RESID 101 (E): HA 4.752 4.752 4.392 0.360 RESID 101 (E): CA 51.435 51.435 53.230 -1.795 RESID 101 (E): CB 31.721 31.721 32.679 -0.958 RESID 102 (A): N 124.088 124.088 123.592 0.496 RESID 102 (A): HA 3.857 3.857 4.778 -0.921 RESID 102 (A): CA 47.878 47.878 51.024 -3.146 RESID 102 (A): CB 18.025 18.025 20.183 -2.158 RESID 103 (G): N 111.186 111.186 112.959 -1.773 RESID 103 (G): CA 44.643 44.643 47.115 -2.472 RESID 104 (N): N 123.092 123.092 122.555 0.537 RESID 104 (N): HA 4.672 4.672 4.736 -0.064 RESID 104 (N): CA 50.696 50.696 52.502 -1.806 RESID 104 (N): CB 36.407 36.407 40.048 -3.641 RESID 105 (A): N 122.653 122.653 122.370 0.283 RESID 105 (A): HA 4.431 4.431 4.484 -0.053 RESID 105 (A): CA 48.668 48.668 51.456 -2.788 RESID 105 (A): CB 18.936 18.936 20.406 -1.470 RESID 106 (F): N 116.011 116.011 115.810 0.201 RESID 106 (F): HA 5.417 5.417 4.988 0.429 RESID 106 (F): CA 53.558 53.558 56.908 -3.350 RESID 106 (F): CB 40.484 40.484 43.778 -3.294 RESID 107 (D): N 121.992 121.992 119.843 2.149 RESID 107 (D): HA 4.594 4.594 4.776 -0.182 RESID 107 (D): CA 50.524 50.524 52.906 -2.382 RESID 107 (D): CB 43.091 43.091 44.542 -1.451 RESID 108 (E): N 119.354 119.354 119.415 -0.061 RESID 108 (E): HA 5.009 5.009 4.307 0.702 RESID 108 (E): CA 51.988 51.988 55.191 -3.203 RESID 108 (E): CB 31.317 31.317 33.117 -1.800 RESID 109 (F): N 122.098 122.098 117.929 4.169 RESID 109 (F): HA 4.958 4.958 4.938 0.020 RESID 109 (F): CA 52.787 52.787 56.021 -3.234 RESID 109 (F): CB 40.443 40.443 40.327 0.116 RESID 110 (K): N 124.500 124.500 122.858 1.642 RESID 110 (K): HA 4.692 4.692 4.703 -0.011 RESID 110 (K): CA 51.891 51.891 56.922 -5.031 RESID 110 (K): CB 33.012 33.012 34.135 -1.123 RESID 111 (F): N 125.010 125.010 119.735 5.275 RESID 111 (F): HA 4.754 4.754 5.542 -0.788 RESID 111 (F): CA 58.184 58.184 56.773 1.411 RESID 111 (F): CB 38.380 38.380 43.803 -5.423 RESID 112 (V): N 122.957 122.957 119.850 3.107 RESID 112 (V): HA 4.440 4.440 4.814 -0.374 RESID 112 (V): CA 58.256 58.256 61.598 -3.342 RESID 112 (V): CB 31.093 31.093 35.714 -4.621 RESID 113 (Q): N 130.864 130.864 125.674 5.190 RESID 113 (Q): HA 5.319 5.319 5.122 0.197 RESID 113 (Q): CA 51.119 51.119 53.929 -2.810 RESID 113 (Q): CB 28.164 28.164 32.768 -4.604 RESID 114 (D): N 126.272 126.272 125.814 0.458 RESID 114 (D): HA 4.327 4.327 4.587 -0.260 RESID 114 (D): CA 51.773 51.773 53.377 -1.604 RESID 114 (D): CB 39.855 39.855 42.862 -3.007 RESID 115 (A): N 120.134 120.134 120.612 -0.478 RESID 115 (A): HA 3.699 3.699 4.545 -0.846 RESID 115 (A): CA 48.901 48.901 51.192 -2.291 RESID 115 (A): CB 17.751 17.751 20.833 -3.082 RESID 116 (A): N 121.377 121.377 125.017 -3.640 RESID 116 (A): HA 3.953 3.953 4.384 -0.431 RESID 116 (A): CA 49.988 49.988 51.362 -1.374 RESID 116 (A): CB 16.200 16.200 19.263 -3.063 RESID 117 (K): N 121.536 121.536 126.327 -4.791 RESID 117 (K): HA 4.139 4.139 4.278 -0.139 RESID 117 (K): CA 53.646 53.646 55.918 -2.272 RESID 117 (K): CB 30.579 30.579 31.420 -0.841 N HA C CA CB H RESID 6 (D): 1.286 -0.108 ----- -1.722 -1.618 ----- RESID 7 (P): ----- -0.032 ----- -3.499 -2.713 ----- RESID 8 (D): 3.650 -0.160 ----- -1.988 -1.607 ----- RESID 9 (G): 0.230 ----- ----- -3.427 ----- ----- RESID 10 (L): 6.055 -0.355 ----- -1.951 -1.154 ----- RESID 11 (A): 6.243 -0.151 ----- -2.341 -2.535 ----- RESID 12 (D): 0.214 -0.004 ----- -4.418 -4.107 ----- RESID 13 (P): ----- -0.243 ----- -3.172 -3.252 ----- RESID 14 (M): -0.292 -0.705 ----- 0.010 -0.539 ----- RESID 15 (K): 1.124 -0.053 ----- -4.400 -1.254 ----- RESID 16 (W): 1.792 -0.219 ----- -2.748 -3.383 ----- RESID 17 (S): 1.063 -0.224 ----- -2.099 -2.449 ----- RESID 18 (K): -0.107 0.168 ----- -2.529 -2.525 ----- RESID 19 (V): -2.890 -0.404 ----- -2.574 -3.293 ----- RESID 20 (P): ----- -0.207 ----- -2.593 -3.091 ----- RESID 21 (S): 3.631 -0.227 ----- -1.737 -3.181 ----- RESID 22 (G): 0.120 ----- ----- -2.561 ----- ----- RESID 23 (L): -0.088 -0.181 ----- -1.453 -1.925 ----- RESID 24 (K): 1.899 0.223 ----- -2.667 -0.796 ----- RESID 25 (N): 6.473 -0.126 ----- -2.501 -2.657 ----- RESID 26 (G): -3.658 ----- ----- -1.292 ----- ----- RESID 27 (E): 1.029 -0.130 ----- -3.055 -2.214 ----- RESID 28 (L): 3.441 -0.370 ----- -3.492 -0.054 ----- RESID 29 (K): 2.535 0.333 ----- -2.894 -3.764 ----- RESID 30 (V): 5.263 -0.355 ----- -1.810 -3.737 ----- RESID 31 (E): 0.726 -0.108 ----- -1.772 -2.746 ----- RESID 32 (A): 5.431 -0.284 ----- -1.271 -3.494 ----- RESID 33 (E): -2.698 -0.339 ----- -0.040 -2.805 ----- RESID 34 (G): -4.115 ----- ----- -4.414 ----- ----- RESID 35 (G): -0.358 ----- ----- -1.292 ----- ----- RESID 36 (S): 0.001 0.753 ----- -3.656 -2.644 ----- RESID 37 (S): 4.459 0.099 ----- -1.856 -2.202 ----- RESID 38 (L): 4.528 0.343 ----- -3.297 -3.331 ----- RESID 39 (F): 1.726 -0.155 ----- -3.945 -1.823 ----- RESID 40 (A): -1.808 0.602 ----- -2.120 0.273 ----- RESID 41 (C): 0.198 -0.075 ----- -3.396 -1.635 ----- RESID 42 (K): 0.707 0.240 ----- -3.718 -0.467 ----- RESID 43 (N): -1.768 -0.031 ----- -2.541 -4.716 ----- RESID 44 (Y): 1.108 0.019 ----- -2.648 -4.386 ----- RESID 45 (K): 0.182 -0.715 ----- -1.814 -2.704 ----- RESID 46 (S): -5.956 -0.249 ----- -4.822 -1.946 ----- RESID 47 (F): -1.686 -0.753 ----- -3.406 -5.289 ----- RESID 48 (W): -1.609 0.052 ----- -2.043 -1.386 ----- RESID 49 (I): -1.781 -0.548 ----- -1.664 -1.038 ----- RESID 50 (S): 2.664 -0.193 ----- -1.728 -0.777 ----- RESID 51 (S): -5.551 0.044 ----- -2.142 -1.631 ----- RESID 52 (V): -1.108 0.131 ----- -1.913 -2.991 ----- RESID 53 (K): 1.056 -0.166 ----- -2.578 -1.885 ----- RESID 54 (E): 0.555 1.389 ----- -2.512 -0.111 ----- RESID 55 (E): 8.906 -0.550 ----- -1.734 -6.229 ----- RESID 56 (G): -2.313 ----- ----- -2.741 ----- ----- RESID 57 (K): 2.406 -0.096 ----- -1.421 -2.803 ----- RESID 58 (F): 1.073 -0.137 ----- 1.149 -1.433 ----- RESID 59 (K): -1.378 0.009 ----- -4.894 -3.617 ----- RESID 60 (E): 2.640 -0.081 ----- -2.449 -2.576 ----- RESID 61 (N): 1.799 -0.352 ----- -2.429 -4.693 ----- RESID 62 (T): -1.366 -0.132 ----- -2.696 -1.677 ----- RESID 63 (S): 0.904 0.222 ----- -3.358 -2.499 ----- RESID 64 (Y): 0.712 -0.199 ----- -0.701 -2.126 ----- RESID 65 (K): -0.238 0.044 ----- -4.146 -3.359 ----- RESID 66 (E): -2.646 0.036 ----- -3.499 -3.794 ----- RESID 67 (F): -1.234 -0.420 ----- -1.548 -2.121 ----- RESID 68 (D): 0.898 -0.492 ----- -3.974 -1.917 ----- RESID 69 (G): 3.165 ----- ----- -3.547 ----- ----- RESID 70 (G): 2.834 ----- ----- -2.287 ----- ----- RESID 71 (W): -3.652 -0.060 ----- -3.292 -3.462 ----- RESID 72 (Y): -4.402 0.215 ----- -5.600 -2.493 ----- RESID 73 (L): -4.873 -0.240 ----- -2.834 -2.638 ----- RESID 74 (V): -2.251 -0.035 ----- -2.886 -1.237 ----- RESID 75 (K): -0.905 0.079 ----- -2.922 -2.293 ----- RESID 76 (I): 0.097 0.648 ----- -3.303 -1.387 ----- RESID 77 (E): -0.568 -0.136 ----- -2.334 -2.874 ----- RESID 78 (D): 2.276 -0.071 ----- -3.170 -4.044 ----- RESID 79 (N): 1.838 -0.276 ----- -2.296 -4.997 ----- RESID 80 (E): -2.997 0.521 ----- -3.089 -0.051 ----- RESID 81 (L): -2.746 -0.200 ----- -3.943 -1.280 ----- RESID 82 (K): 4.620 0.248 ----- -2.717 -4.491 ----- RESID 83 (V): 4.715 -0.161 ----- -1.991 -3.436 ----- RESID 84 (I): 0.979 -0.016 ----- -1.197 -3.776 ----- RESID 85 (I): 5.145 -0.099 ----- -1.376 -2.151 ----- RESID 86 (N): 2.751 -0.142 ----- -2.551 -3.064 ----- RESID 87 (R): -1.199 -0.300 ----- -2.120 -2.027 ----- RESID 88 (N): -0.035 0.301 ----- -4.431 -4.167 ----- RESID 89 (E): 3.242 0.129 ----- -3.544 -1.902 ----- RESID 90 (T): 1.801 -0.057 ----- -1.365 -3.847 ----- RESID 91 (N): -2.844 0.204 ----- -4.224 -2.553 ----- RESID 92 (A): -1.361 0.071 ----- -2.472 -0.395 ----- RESID 93 (S): -4.200 -0.313 ----- -3.764 -2.843 ----- RESID 94 (R): 0.071 0.105 ----- -2.834 -3.609 ----- RESID 95 (S): 0.490 0.903 ----- -3.752 0.074 ----- RESID 96 (F): -1.915 0.116 ----- -2.030 -4.942 ----- RESID 97 (T): -1.492 0.326 ----- -3.980 -2.198 ----- RESID 98 (V): -1.851 0.512 ----- -4.197 -1.000 ----- RESID 99 (C): -0.087 0.596 ----- -3.757 -4.191 ----- RESID 100 (V): 2.265 0.118 ----- -3.342 -3.073 ----- RESID 101 (E): -0.545 0.360 ----- -1.795 -0.958 ----- RESID 102 (A): 0.496 -0.921 ----- -3.146 -2.158 ----- RESID 103 (G): -1.773 ----- ----- -2.472 ----- ----- RESID 104 (N): 0.537 -0.064 ----- -1.806 -3.641 ----- RESID 105 (A): 0.283 -0.053 ----- -2.788 -1.470 ----- RESID 106 (F): 0.201 0.429 ----- -3.350 -3.294 ----- RESID 107 (D): 2.149 -0.182 ----- -2.382 -1.451 ----- RESID 108 (E): -0.061 0.702 ----- -3.203 -1.800 ----- RESID 109 (F): 4.169 0.020 ----- -3.234 0.116 ----- RESID 110 (K): 1.642 -0.011 ----- -5.031 -1.123 ----- RESID 111 (F): 5.275 -0.788 ----- 1.411 -5.423 ----- RESID 112 (V): 3.107 -0.374 ----- -3.342 -4.621 ----- RESID 113 (Q): 5.190 0.197 ----- -2.810 -4.604 ----- RESID 114 (D): 0.458 -0.260 ----- -1.604 -3.007 ----- RESID 115 (A): -0.478 -0.846 ----- -2.291 -3.082 ----- RESID 116 (A): -3.640 -0.431 ----- -1.374 -3.063 ----- RESID 117 (K): -4.791 -0.139 ----- -2.272 -0.841 ----- DATA CS_STAT_INFO N RMS: 2.865 ppm Count: 110 Average Difference: -0.497 +/- 2.834 ppm DATA CS_STAT_INFO HA RMS: 0.468 ppm Count: 112 Average Difference: 0.076 +/- 0.464 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.878 ppm Count: 113 Average Difference: 2.641 +/- 1.148 ppm DATA CS_STAT_INFO CB RMS: 2.891 ppm Count: 104 Average Difference: 2.552 +/- 1.366 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.267 116.267 118.166 -1.899 RESID 5 (S): HA 4.349 4.349 4.748 -0.399 RESID 5 (S): CA 55.478 55.478 57.252 -1.774 RESID 5 (S): CB 61.191 61.191 64.792 -3.601 RESID 6 (D): N 123.039 123.039 122.535 0.504 RESID 6 (D): HA 4.827 4.827 4.784 0.043 RESID 6 (D): CA 49.671 49.671 53.046 -3.375 RESID 6 (D): CB 38.656 38.656 41.140 -2.484 RESID 7 (P): HA 4.317 4.317 4.371 -0.054 RESID 7 (P): CA 61.147 61.147 64.794 -3.647 RESID 7 (P): CB 29.478 29.478 32.182 -2.704 RESID 8 (D): N 119.159 119.159 114.077 5.082 RESID 8 (D): HA 4.565 4.565 4.618 -0.053 RESID 8 (D): CA 51.860 51.860 53.799 -1.939 RESID 8 (D): CB 38.725 38.725 40.821 -2.096 RESID 9 (G): N 108.837 108.837 108.460 0.377 RESID 9 (G): CA 43.136 43.136 45.112 -1.976 RESID 10 (L): N 121.571 121.571 118.239 3.332 RESID 10 (L): HA 4.267 4.267 4.472 -0.205 RESID 10 (L): CA 52.391 52.391 54.021 -1.630 RESID 10 (L): CB 39.863 39.863 42.882 -3.019 RESID 11 (A): N 125.169 125.169 122.664 2.505 RESID 11 (A): HA 4.336 4.336 4.540 -0.204 RESID 11 (A): CA 48.984 48.984 51.372 -2.388 RESID 11 (A): CB 17.182 17.182 19.969 -2.787 RESID 12 (D): N 122.672 122.672 125.113 -2.441 RESID 12 (D): HA 4.736 4.736 5.048 -0.312 RESID 12 (D): CA 49.702 49.702 51.299 -1.597 RESID 12 (D): CB 37.831 37.831 42.352 -4.521 RESID 13 (P): HA 4.304 4.304 4.464 -0.160 RESID 13 (P): CA 59.600 59.600 62.587 -2.987 RESID 13 (P): CB 29.516 29.516 32.529 -3.013 RESID 14 (M): N 120.151 120.151 117.439 2.712 RESID 14 (M): HA 3.780 3.780 4.626 -0.846 RESID 14 (M): CA 55.822 55.822 56.579 -0.757 RESID 14 (M): CB 30.909 30.909 32.563 -1.654 RESID 15 (K): N 123.897 123.897 120.950 2.947 RESID 15 (K): HA 4.457 4.457 4.587 -0.130 RESID 15 (K): CA 51.407 51.407 55.335 -3.928 RESID 15 (K): CB 32.453 32.453 36.261 -3.808 RESID 16 (W): N 125.776 125.776 122.978 2.798 RESID 16 (W): HA 5.075 5.075 5.334 -0.259 RESID 16 (W): CA 53.652 53.652 56.548 -2.896 RESID 16 (W): CB 28.000 28.000 31.242 -3.243 RESID 17 (S): N 120.772 120.772 119.610 1.162 RESID 17 (S): HA 4.403 4.403 4.522 -0.119 RESID 17 (S): CA 56.167 56.167 59.427 -3.260 RESID 17 (S): CB 60.833 60.833 63.304 -2.471 RESID 18 (K): N 121.096 121.096 121.314 -0.218 RESID 18 (K): HA 4.718 4.718 4.606 0.112 RESID 18 (K): CA 53.735 53.735 56.224 -2.489 RESID 18 (K): CB 32.917 32.917 35.672 -2.755 RESID 19 (V): N 116.358 116.358 119.658 -3.300 RESID 19 (V): HA 4.423 4.423 5.016 -0.593 RESID 19 (V): CA 55.230 55.230 58.413 -3.183 RESID 19 (V): CB 31.026 31.026 34.774 -3.748 RESID 20 (P): HA 4.303 4.303 4.596 -0.293 RESID 20 (P): CA 59.770 59.770 62.330 -2.560 RESID 20 (P): CB 29.553 29.553 32.489 -2.936 RESID 21 (S): N 118.882 118.882 115.413 3.469 RESID 21 (S): HA 4.084 4.084 4.405 -0.321 RESID 21 (S): CA 57.657 57.657 59.602 -1.944 RESID 21 (S): CB 60.173 60.173 63.371 -3.198 RESID 22 (G): N 109.523 109.523 108.050 1.473 RESID 22 (G): CA 42.404 42.404 44.909 -2.505 RESID 23 (L): N 123.003 123.003 121.616 1.387 RESID 23 (L): HA 4.034 4.034 4.367 -0.333 RESID 23 (L): CA 53.603 53.603 55.164 -1.562 RESID 23 (L): CB 40.071 40.071 42.627 -2.556 RESID 24 (K): N 129.004 129.004 127.954 1.050 RESID 24 (K): HA 4.510 4.510 4.560 -0.050 RESID 24 (K): CA 53.237 53.237 55.434 -2.197 RESID 24 (K): CB 32.161 32.161 32.768 -0.607 RESID 25 (N): N 126.336 126.336 122.539 3.797 RESID 25 (N): HA 4.324 4.324 4.358 -0.034 RESID 25 (N): CA 51.620 51.620 55.283 -3.663 RESID 25 (N): CB 34.985 34.985 38.386 -3.401 RESID 26 (G): N 103.076 103.076 105.227 -2.151 RESID 26 (G): CA 43.549 43.549 45.281 -1.732 RESID 27 (E): N 120.878 120.878 123.306 -2.428 RESID 27 (E): HA 5.202 5.202 5.032 0.170 RESID 27 (E): CA 51.233 51.233 55.075 -3.842 RESID 27 (E): CB 30.761 30.761 31.282 -0.521 RESID 28 (L): N 128.583 128.583 126.719 1.864 RESID 28 (L): HA 4.555 4.555 4.610 -0.055 RESID 28 (L): CA 50.324 50.324 53.601 -3.277 RESID 28 (L): CB 43.517 43.517 42.895 0.622 RESID 29 (K): N 127.554 127.554 119.065 8.489 RESID 29 (K): HA 4.901 4.901 4.595 0.306 RESID 29 (K): CA 52.839 52.839 55.209 -2.370 RESID 29 (K): CB 29.523 29.523 35.613 -6.090 RESID 30 (V): N 127.915 127.915 119.286 8.629 RESID 30 (V): HA 4.184 4.184 4.477 -0.293 RESID 30 (V): CA 58.308 58.308 61.092 -2.784 RESID 30 (V): CB 32.270 32.270 36.635 -4.365 RESID 31 (E): N 125.151 125.151 124.260 0.891 RESID 31 (E): HA 4.361 4.361 4.713 -0.352 RESID 31 (E): CA 54.100 54.100 54.617 -0.518 RESID 31 (E): CB 27.703 27.703 31.223 -3.520 RESID 32 (A): N 126.271 126.271 121.728 4.543 RESID 32 (A): HA 4.016 4.016 4.148 -0.132 RESID 32 (A): CA 53.127 53.127 53.077 0.050 RESID 32 (A): CB 15.266 15.266 17.006 -1.740 RESID 33 (E): N 113.076 113.076 114.825 -1.749 RESID 33 (E): HA 3.965 3.965 4.487 -0.522 RESID 33 (E): CA 55.985 55.985 56.050 -0.065 RESID 33 (E): CB 26.929 26.929 31.672 -4.743 RESID 34 (G): N 104.905 104.905 106.223 -1.318 RESID 34 (G): CA 40.707 40.707 44.689 -3.982 RESID 35 (G): N 105.946 105.946 105.760 0.186 RESID 35 (G): CA 42.988 42.988 45.432 -2.444 RESID 36 (S): N 116.044 116.044 120.897 -4.853 RESID 36 (S): HA 5.539 5.539 5.269 0.270 RESID 36 (S): CA 54.323 54.323 57.548 -3.225 RESID 36 (S): CB 62.808 62.808 64.606 -1.798 RESID 37 (S): N 119.501 119.501 122.160 -2.659 RESID 37 (S): HA 4.712 4.712 4.646 0.066 RESID 37 (S): CA 55.548 55.548 57.518 -1.970 RESID 37 (S): CB 63.943 63.943 65.870 -1.927 RESID 38 (L): N 125.962 125.962 124.934 1.028 RESID 38 (L): HA 5.253 5.253 4.662 0.591 RESID 38 (L): CA 51.782 51.782 54.398 -2.615 RESID 38 (L): CB 42.834 42.834 45.044 -2.210 RESID 39 (F): N 124.707 124.707 123.911 0.796 RESID 39 (F): HA 5.139 5.139 5.298 -0.159 RESID 39 (F): CA 52.131 52.131 56.072 -3.941 RESID 39 (F): CB 38.952 38.952 40.830 -1.878 RESID 40 (A): N 124.994 124.994 126.599 -1.605 RESID 40 (A): HA 5.635 5.635 5.294 0.341 RESID 40 (A): CA 48.301 48.301 50.178 -1.877 RESID 40 (A): CB 19.446 19.446 20.793 -1.347 RESID 41 (C): N 125.757 125.757 123.526 2.231 RESID 41 (C): HA 4.146 4.146 4.411 -0.265 RESID 41 (C): CA 56.465 56.465 59.001 -2.536 RESID 41 (C): CB 25.973 25.973 28.115 -2.142 RESID 42 (K): N 129.019 129.019 128.340 0.679 RESID 42 (K): HA 4.260 4.260 4.322 -0.062 RESID 42 (K): CA 54.851 54.851 56.902 -2.051 RESID 42 (K): CB 32.107 32.107 32.473 -0.366 RESID 43 (N): N 113.240 113.240 113.892 -0.652 RESID 43 (N): HA 4.525 4.525 4.641 -0.116 RESID 43 (N): CA 50.235 50.235 53.367 -3.132 RESID 43 (N): CB 34.861 34.861 38.902 -4.041 RESID 44 (Y): N 119.335 119.335 119.517 -0.182 RESID 44 (Y): HA 4.557 4.557 4.645 -0.088 RESID 44 (Y): CA 55.718 55.718 57.914 -2.196 RESID 44 (Y): CB 37.372 37.372 41.788 -4.416 RESID 45 (K): N 120.676 120.676 120.290 0.386 RESID 45 (K): HA 4.036 4.036 4.767 -0.731 RESID 45 (K): CA 54.538 54.538 55.977 -1.440 RESID 45 (K): CB 30.233 30.233 33.448 -3.215 RESID 46 (S): N 108.797 108.797 113.895 -5.098 RESID 46 (S): HA 4.388 4.388 4.704 -0.316 RESID 46 (S): CA 53.664 53.664 58.145 -4.481 RESID 46 (S): CB 61.810 61.810 63.221 -1.411 RESID 47 (F): N 117.325 117.325 118.870 -1.545 RESID 47 (F): HA 4.642 4.642 5.448 -0.806 RESID 47 (F): CA 53.617 53.617 56.444 -2.827 RESID 47 (F): CB 37.101 37.101 42.422 -5.322 RESID 48 (W): N 117.090 117.090 115.832 1.258 RESID 48 (W): HA 5.235 5.235 5.192 0.043 RESID 48 (W): CA 53.492 53.492 55.541 -2.049 RESID 48 (W): CB 29.895 29.895 31.239 -1.344 RESID 49 (I): N 119.682 119.682 120.903 -1.221 RESID 49 (I): HA 4.031 4.031 4.267 -0.236 RESID 49 (I): CA 60.473 60.473 61.865 -1.392 RESID 49 (I): CB 36.436 36.436 35.909 0.527 RESID 50 (S): N 124.071 124.071 122.182 1.889 RESID 50 (S): HA 4.708 4.708 4.921 -0.213 RESID 50 (S): CA 56.110 56.110 58.044 -1.934 RESID 50 (S): CB 63.816 63.816 64.530 -0.714 RESID 51 (S): N 111.253 111.253 114.285 -3.032 RESID 51 (S): HA 4.557 4.557 4.616 -0.059 RESID 51 (S): CA 55.564 55.564 57.266 -1.702 RESID 51 (S): CB 62.821 62.821 65.377 -2.556 RESID 52 (V): N 121.147 121.147 118.796 2.351 RESID 52 (V): HA 4.731 4.731 4.583 0.147 RESID 52 (V): CA 59.126 59.126 60.902 -1.776 RESID 52 (V): CB 32.500 32.500 35.209 -2.709 RESID 53 (K): N 126.128 126.128 125.410 0.718 RESID 53 (K): HA 5.007 5.007 4.875 0.132 RESID 53 (K): CA 51.723 51.723 54.182 -2.459 RESID 53 (K): CB 33.772 33.772 35.329 -1.557 RESID 54 (E): N 124.160 124.160 123.214 0.946 RESID 54 (E): HA 4.758 4.758 3.143 1.615 RESID 54 (E): CA 53.259 53.259 55.788 -2.529 RESID 54 (E): CB 31.059 31.059 31.418 -0.359 RESID 55 (E): N 127.218 127.218 117.853 9.365 RESID 55 (E): HA 3.908 3.908 4.548 -0.640 RESID 55 (E): CA 54.546 54.546 55.673 -1.127 RESID 55 (E): CB 25.294 25.294 30.239 -4.945 RESID 56 (G): N 104.894 104.894 108.127 -3.233 RESID 56 (G): CA 42.881 42.881 46.338 -3.457 RESID 57 (K): N 120.444 120.444 118.136 2.308 RESID 57 (K): HA 4.564 4.564 4.818 -0.254 RESID 57 (K): CA 51.959 51.959 54.497 -2.538 RESID 57 (K): CB 32.188 32.188 34.266 -2.078 RESID 58 (F): N 121.824 121.824 119.848 1.976 RESID 58 (F): HA 4.771 4.771 5.433 -0.662 RESID 58 (F): CA 56.165 56.165 56.457 -0.292 RESID 58 (F): CB 36.902 36.902 40.876 -3.974 RESID 59 (K): N 123.205 123.205 120.227 2.978 RESID 59 (K): HA 4.451 4.451 4.768 -0.317 RESID 59 (K): CA 50.985 50.985 54.891 -3.906 RESID 59 (K): CB 29.791 29.791 34.925 -5.134 RESID 60 (E): N 122.647 122.647 119.166 3.481 RESID 60 (E): HA 4.260 4.260 4.337 -0.077 RESID 60 (E): CA 53.906 53.906 55.945 -2.039 RESID 60 (E): CB 27.663 27.663 30.644 -2.981 RESID 61 (N): N 119.907 119.907 118.369 1.538 RESID 61 (N): HA 4.845 4.845 4.883 -0.038 RESID 61 (N): CA 50.752 50.752 53.210 -2.458 RESID 61 (N): CB 36.023 36.023 39.939 -3.916 RESID 62 (T): N 113.271 113.271 115.235 -1.964 RESID 62 (T): HA 4.308 4.308 4.355 -0.047 RESID 62 (T): CA 59.310 59.310 61.842 -2.532 RESID 62 (T): CB 66.813 66.813 69.087 -2.273 RESID 63 (S): N 116.521 116.521 116.161 0.360 RESID 63 (S): HA 4.650 4.650 4.378 0.272 RESID 63 (S): CA 54.094 54.094 57.324 -3.230 RESID 63 (S): CB 61.617 61.617 64.757 -3.140 RESID 64 (Y): N 120.183 120.183 120.964 -0.781 RESID 64 (Y): HA 4.838 4.838 4.759 0.079 RESID 64 (Y): CA 56.403 56.403 58.068 -1.665 RESID 64 (Y): CB 36.569 36.569 37.901 -1.332 RESID 65 (K): N 115.195 115.195 113.819 1.376 RESID 65 (K): HA 4.721 4.721 4.531 0.190 RESID 65 (K): CA 52.706 52.706 56.376 -3.670 RESID 65 (K): CB 31.820 31.820 33.715 -1.895 RESID 66 (E): N 117.231 117.231 118.680 -1.449 RESID 66 (E): HA 5.213 5.213 4.896 0.317 RESID 66 (E): CA 52.613 52.613 55.318 -2.705 RESID 66 (E): CB 30.793 30.793 34.226 -3.433 RESID 67 (F): N 121.532 121.532 118.392 3.140 RESID 67 (F): HA 4.430 4.430 4.819 -0.389 RESID 67 (F): CA 56.269 56.269 57.873 -1.604 RESID 67 (F): CB 40.275 40.275 43.040 -2.765 RESID 68 (D): N 128.157 128.157 124.493 3.664 RESID 68 (D): HA 4.428 4.428 4.840 -0.412 RESID 68 (D): CA 49.556 49.556 52.118 -2.562 RESID 68 (D): CB 38.424 38.424 42.788 -4.364 RESID 69 (G): N 114.151 114.151 110.972 3.179 RESID 69 (G): CA 40.899 40.899 44.168 -3.269 RESID 70 (G): N 113.714 113.714 109.603 4.111 RESID 70 (G): CA 43.994 43.994 46.055 -2.061 RESID 71 (W): N 117.823 117.823 117.719 0.104 RESID 71 (W): HA 4.808 4.808 4.827 -0.019 RESID 71 (W): CA 52.777 52.777 55.661 -2.884 RESID 71 (W): CB 25.645 25.645 31.120 -5.475 RESID 72 (Y): N 114.204 114.204 120.402 -6.198 RESID 72 (Y): HA 5.125 5.125 4.641 0.484 RESID 72 (Y): CA 51.435 51.435 57.601 -6.166 RESID 72 (Y): CB 38.620 38.620 40.328 -1.708 RESID 73 (L): N 121.469 121.469 126.926 -5.457 RESID 73 (L): HA 4.767 4.767 4.874 -0.107 RESID 73 (L): CA 51.332 51.332 53.586 -2.254 RESID 73 (L): CB 43.403 43.403 45.612 -2.209 RESID 74 (V): N 124.558 124.558 124.554 0.004 RESID 74 (V): HA 4.783 4.783 4.384 0.399 RESID 74 (V): CA 57.812 57.812 61.219 -3.407 RESID 74 (V): CB 31.820 31.820 34.110 -2.290 RESID 75 (K): N 125.824 125.824 125.123 0.701 RESID 75 (K): HA 5.110 5.110 5.232 -0.122 RESID 75 (K): CA 52.804 52.804 55.244 -2.440 RESID 75 (K): CB 34.575 34.575 37.379 -2.804 RESID 76 (I): N 124.647 124.647 121.427 3.220 RESID 76 (I): HA 5.078 5.078 4.451 0.627 RESID 76 (I): CA 57.367 57.367 60.377 -3.010 RESID 76 (I): CB 37.593 37.593 40.334 -2.741 RESID 77 (E): N 128.081 128.081 127.042 1.039 RESID 77 (E): HA 4.444 4.444 4.652 -0.208 RESID 77 (E): CA 52.471 52.471 55.617 -3.147 RESID 77 (E): CB 29.914 29.914 32.450 -2.536 RESID 78 (D): N 126.158 126.158 123.938 2.220 RESID 78 (D): HA 4.100 4.100 4.257 -0.157 RESID 78 (D): CA 54.063 54.063 57.606 -3.543 RESID 78 (D): CB 36.738 36.738 40.644 -3.906 RESID 79 (N): N 118.653 118.653 115.501 3.152 RESID 79 (N): HA 4.646 4.646 4.862 -0.216 RESID 79 (N): CA 51.209 51.209 53.719 -2.510 RESID 79 (N): CB 35.350 35.350 40.793 -5.443 RESID 80 (E): N 120.378 120.378 122.680 -2.302 RESID 80 (E): HA 5.509 5.509 5.225 0.284 RESID 80 (E): CA 52.860 52.860 55.502 -2.642 RESID 80 (E): CB 29.673 29.673 30.815 -1.142 RESID 81 (L): N 125.771 125.771 128.382 -2.611 RESID 81 (L): HA 4.966 4.966 5.078 -0.112 RESID 81 (L): CA 51.014 51.014 54.482 -3.468 RESID 81 (L): CB 42.550 42.550 43.914 -1.364 RESID 82 (K): N 128.076 128.076 124.457 3.619 RESID 82 (K): HA 5.245 5.245 5.256 -0.011 RESID 82 (K): CA 52.332 52.332 55.221 -2.889 RESID 82 (K): CB 32.179 32.179 36.728 -4.549 RESID 83 (V): N 124.216 124.216 121.543 2.673 RESID 83 (V): HA 4.908 4.908 4.188 0.720 RESID 83 (V): CA 58.380 58.380 61.066 -2.686 RESID 83 (V): CB 32.168 32.168 33.683 -1.515 RESID 84 (I): N 129.084 129.084 128.419 0.665 RESID 84 (I): HA 4.530 4.530 4.357 0.173 RESID 84 (I): CA 58.406 58.406 60.108 -1.702 RESID 84 (I): CB 38.166 38.166 40.420 -2.254 RESID 85 (I): N 127.360 127.360 124.755 2.605 RESID 85 (I): HA 4.585 4.585 4.375 0.210 RESID 85 (I): CA 58.460 58.460 59.819 -1.359 RESID 85 (I): CB 38.498 38.498 40.112 -1.614 RESID 86 (N): N 128.337 128.337 120.738 7.599 RESID 86 (N): HA 4.766 4.766 4.955 -0.189 RESID 86 (N): CA 50.182 50.182 52.333 -2.151 RESID 86 (N): CB 36.891 36.891 41.438 -4.547 RESID 87 (R): N 119.368 119.368 120.682 -1.314 RESID 87 (R): HA 3.991 3.991 4.186 -0.195 RESID 87 (R): CA 54.198 54.198 56.527 -2.329 RESID 87 (R): CB 28.403 28.403 30.735 -2.332 RESID 88 (N): N 125.082 125.082 123.731 1.351 RESID 88 (N): HA 4.725 4.725 4.410 0.315 RESID 88 (N): CA 49.103 49.103 53.546 -4.443 RESID 88 (N): CB 34.757 34.757 38.377 -3.620 RESID 89 (E): N 125.309 125.309 122.791 2.518 RESID 89 (E): HA 4.358 4.358 4.363 -0.005 RESID 89 (E): CA 53.013 53.013 56.146 -3.133 RESID 89 (E): CB 27.084 27.084 29.801 -2.717 RESID 90 (T): N 112.516 112.516 112.753 -0.237 RESID 90 (T): HA 4.534 4.534 4.574 -0.040 RESID 90 (T): CA 58.161 58.161 60.081 -1.920 RESID 90 (T): CB 68.409 68.409 72.322 -3.913 RESID 91 (N): N 116.717 116.717 119.656 -2.939 RESID 91 (N): HA 4.707 4.707 4.881 -0.174 RESID 91 (N): CA 49.796 49.796 53.417 -3.621 RESID 91 (N): CB 35.474 35.474 38.296 -2.822 RESID 92 (A): N 122.025 122.025 123.063 -1.038 RESID 92 (A): HA 4.636 4.636 4.673 -0.037 RESID 92 (A): CA 48.049 48.049 50.444 -2.396 RESID 92 (A): CB 19.716 19.716 20.915 -1.199 RESID 93 (S): N 115.895 115.895 119.294 -3.399 RESID 93 (S): HA 4.536 4.536 4.683 -0.147 RESID 93 (S): CA 54.865 54.865 58.502 -3.637 RESID 93 (S): CB 61.292 61.292 64.183 -2.891 RESID 94 (R): N 119.529 119.529 118.874 0.655 RESID 94 (R): HA 4.914 4.914 4.745 0.169 RESID 94 (R): CA 52.096 52.096 55.729 -3.633 RESID 94 (R): CB 29.512 29.512 33.312 -3.800 RESID 95 (S): N 114.542 114.542 115.851 -1.309 RESID 95 (S): HA 5.926 5.926 4.963 0.963 RESID 95 (S): CA 54.219 54.219 57.749 -3.530 RESID 95 (S): CB 65.271 65.271 66.164 -0.893 RESID 96 (F): N 117.183 117.183 124.720 -7.537 RESID 96 (F): HA 5.338 5.338 5.072 0.266 RESID 96 (F): CA 54.480 54.480 57.181 -2.701 RESID 96 (F): CB 38.868 38.868 42.307 -3.439 RESID 97 (T): N 115.263 115.263 116.067 -0.804 RESID 97 (T): HA 5.250 5.250 5.287 -0.037 RESID 97 (T): CA 58.178 58.178 61.529 -3.351 RESID 97 (T): CB 69.068 69.068 72.072 -3.003 RESID 98 (V): N 125.442 125.442 118.419 7.023 RESID 98 (V): HA 4.857 4.857 5.014 -0.157 RESID 98 (V): CA 57.409 57.409 59.251 -1.842 RESID 98 (V): CB 32.929 32.929 35.168 -2.239 RESID 99 (C): N 127.111 127.111 124.580 2.531 RESID 99 (C): HA 5.346 5.346 5.392 -0.046 RESID 99 (C): CA 53.951 53.951 56.092 -2.141 RESID 99 (C): CB 25.942 25.942 30.748 -4.806 RESID 100 (V): N 120.146 120.146 122.937 -2.791 RESID 100 (V): HA 5.383 5.383 5.264 0.119 RESID 100 (V): CA 55.713 55.713 59.668 -3.955 RESID 100 (V): CB 32.643 32.643 34.393 -1.750 RESID 101 (E): N 118.807 118.807 126.161 -7.354 RESID 101 (E): HA 4.752 4.752 4.858 -0.106 RESID 101 (E): CA 51.435 51.435 54.015 -2.580 RESID 101 (E): CB 31.721 31.721 33.168 -1.447 RESID 102 (A): N 124.088 124.088 127.593 -3.505 RESID 102 (A): HA 3.857 3.857 4.928 -1.071 RESID 102 (A): CA 47.878 47.878 50.019 -2.141 RESID 102 (A): CB 18.025 18.025 19.083 -1.058 RESID 103 (G): N 111.186 111.186 109.371 1.815 RESID 103 (G): CA 44.643 44.643 46.664 -2.021 RESID 104 (N): N 123.092 123.092 122.121 0.971 RESID 104 (N): HA 4.672 4.672 4.710 -0.038 RESID 104 (N): CA 50.696 50.696 53.809 -3.113 RESID 104 (N): CB 36.407 36.407 39.440 -3.033 RESID 105 (A): N 122.653 122.653 118.423 4.230 RESID 105 (A): HA 4.431 4.431 4.342 0.089 RESID 105 (A): CA 48.668 48.668 50.821 -2.153 RESID 105 (A): CB 18.936 18.936 20.892 -1.956 RESID 106 (F): N 116.011 116.011 113.622 2.389 RESID 106 (F): HA 5.417 5.417 5.520 -0.103 RESID 106 (F): CA 53.558 53.558 56.338 -2.780 RESID 106 (F): CB 40.484 40.484 42.214 -1.730 RESID 107 (D): N 121.992 121.992 119.314 2.678 RESID 107 (D): HA 4.594 4.594 4.683 -0.089 RESID 107 (D): CA 50.524 50.524 52.708 -2.184 RESID 107 (D): CB 43.091 43.091 44.841 -1.750 RESID 108 (E): N 119.354 119.354 122.030 -2.676 RESID 108 (E): HA 5.009 5.009 4.835 0.174 RESID 108 (E): CA 51.988 51.988 54.653 -2.665 RESID 108 (E): CB 31.317 31.317 32.616 -1.299 RESID 109 (F): N 122.098 122.098 125.260 -3.162 RESID 109 (F): HA 4.958 4.958 4.835 0.123 RESID 109 (F): CA 52.787 52.787 56.178 -3.391 RESID 109 (F): CB 40.443 40.443 40.666 -0.223 RESID 110 (K): N 124.500 124.500 124.181 0.319 RESID 110 (K): HA 4.692 4.692 4.594 0.098 RESID 110 (K): CA 51.891 51.891 56.420 -4.529 RESID 110 (K): CB 33.012 33.012 32.788 0.225 RESID 111 (F): N 125.010 125.010 123.739 1.271 RESID 111 (F): HA 4.754 4.754 4.887 -0.133 RESID 111 (F): CA 58.184 58.184 57.254 0.930 RESID 111 (F): CB 38.380 38.380 42.408 -4.028 RESID 112 (V): N 122.957 122.957 122.251 0.706 RESID 112 (V): HA 4.440 4.440 4.735 -0.295 RESID 112 (V): CA 58.256 58.256 61.026 -2.770 RESID 112 (V): CB 31.093 31.093 35.696 -4.603 RESID 113 (Q): N 130.864 130.864 127.881 2.983 RESID 113 (Q): HA 5.319 5.319 5.039 0.280 RESID 113 (Q): CA 51.119 51.119 53.688 -2.569 RESID 113 (Q): CB 28.164 28.164 32.504 -4.340 RESID 114 (D): N 126.272 126.272 127.778 -1.506 RESID 114 (D): HA 4.327 4.327 4.698 -0.371 RESID 114 (D): CA 51.773 51.773 54.858 -3.085 RESID 114 (D): CB 39.855 39.855 43.036 -3.181 RESID 115 (A): N 120.134 120.134 121.601 -1.467 RESID 115 (A): HA 3.699 3.699 4.248 -0.549 RESID 115 (A): CA 48.901 48.901 51.750 -2.849 RESID 115 (A): CB 17.751 17.751 19.856 -2.105 RESID 116 (A): N 121.377 121.377 123.997 -2.620 RESID 116 (A): HA 3.953 3.953 4.330 -0.377 RESID 116 (A): CA 49.988 49.988 52.240 -2.252 RESID 116 (A): CB 16.200 16.200 19.826 -3.626 RESID 117 (K): N 121.536 121.536 122.498 -0.962 RESID 117 (K): HA 4.139 4.139 4.504 -0.365 RESID 117 (K): CA 53.646 53.646 55.608 -1.962 RESID 117 (K): CB 30.579 30.579 31.513 -0.934 N HA C CA CB H RESID 6 (D): 0.504 0.043 ----- -3.375 -2.484 ----- RESID 7 (P): ----- -0.054 ----- -3.647 -2.704 ----- RESID 8 (D): 5.082 -0.053 ----- -1.939 -2.096 ----- RESID 9 (G): 0.377 ----- ----- -1.976 ----- ----- RESID 10 (L): 3.332 -0.205 ----- -1.630 -3.019 ----- RESID 11 (A): 2.505 -0.204 ----- -2.388 -2.787 ----- RESID 12 (D): -2.441 -0.312 ----- -1.597 -4.521 ----- RESID 13 (P): ----- -0.160 ----- -2.987 -3.013 ----- RESID 14 (M): 2.712 -0.846 ----- -0.757 -1.654 ----- RESID 15 (K): 2.947 -0.130 ----- -3.928 -3.808 ----- RESID 16 (W): 2.798 -0.259 ----- -2.896 -3.243 ----- RESID 17 (S): 1.162 -0.119 ----- -3.260 -2.471 ----- RESID 18 (K): -0.218 0.112 ----- -2.489 -2.755 ----- RESID 19 (V): -3.300 -0.593 ----- -3.183 -3.748 ----- RESID 20 (P): ----- -0.293 ----- -2.560 -2.936 ----- RESID 21 (S): 3.469 -0.321 ----- -1.944 -3.198 ----- RESID 22 (G): 1.473 ----- ----- -2.505 ----- ----- RESID 23 (L): 1.387 -0.333 ----- -1.562 -2.556 ----- RESID 24 (K): 1.050 -0.050 ----- -2.197 -0.607 ----- RESID 25 (N): 3.797 -0.034 ----- -3.663 -3.401 ----- RESID 26 (G): -2.151 ----- ----- -1.732 ----- ----- RESID 27 (E): -2.428 0.170 ----- -3.842 -0.521 ----- RESID 28 (L): 1.864 -0.055 ----- -3.277 0.622 ----- RESID 29 (K): 8.489 0.306 ----- -2.370 -6.090 ----- RESID 30 (V): 8.629 -0.293 ----- -2.784 -4.365 ----- RESID 31 (E): 0.891 -0.352 ----- -0.518 -3.520 ----- RESID 32 (A): 4.543 -0.132 ----- 0.050 -1.740 ----- RESID 33 (E): -1.749 -0.522 ----- -0.065 -4.743 ----- RESID 34 (G): -1.318 ----- ----- -3.982 ----- ----- RESID 35 (G): 0.186 ----- ----- -2.444 ----- ----- RESID 36 (S): -4.853 0.270 ----- -3.225 -1.798 ----- RESID 37 (S): -2.659 0.066 ----- -1.970 -1.927 ----- RESID 38 (L): 1.028 0.591 ----- -2.615 -2.210 ----- RESID 39 (F): 0.796 -0.159 ----- -3.941 -1.878 ----- RESID 40 (A): -1.605 0.341 ----- -1.877 -1.347 ----- RESID 41 (C): 2.231 -0.265 ----- -2.536 -2.142 ----- RESID 42 (K): 0.679 -0.062 ----- -2.051 -0.366 ----- RESID 43 (N): -0.652 -0.116 ----- -3.132 -4.041 ----- RESID 44 (Y): -0.182 -0.088 ----- -2.196 -4.416 ----- RESID 45 (K): 0.386 -0.731 ----- -1.440 -3.215 ----- RESID 46 (S): -5.098 -0.316 ----- -4.481 -1.411 ----- RESID 47 (F): -1.545 -0.806 ----- -2.827 -5.322 ----- RESID 48 (W): 1.258 0.043 ----- -2.049 -1.344 ----- RESID 49 (I): -1.221 -0.236 ----- -1.392 0.527 ----- RESID 50 (S): 1.889 -0.213 ----- -1.934 -0.714 ----- RESID 51 (S): -3.032 -0.059 ----- -1.702 -2.556 ----- RESID 52 (V): 2.351 0.147 ----- -1.776 -2.709 ----- RESID 53 (K): 0.718 0.132 ----- -2.459 -1.557 ----- RESID 54 (E): 0.946 1.615 ----- -2.529 -0.359 ----- RESID 55 (E): 9.365 -0.640 ----- -1.127 -4.945 ----- RESID 56 (G): -3.233 ----- ----- -3.457 ----- ----- RESID 57 (K): 2.308 -0.254 ----- -2.538 -2.078 ----- RESID 58 (F): 1.976 -0.662 ----- -0.292 -3.974 ----- RESID 59 (K): 2.978 -0.317 ----- -3.906 -5.134 ----- RESID 60 (E): 3.481 -0.077 ----- -2.039 -2.981 ----- RESID 61 (N): 1.538 -0.038 ----- -2.458 -3.916 ----- RESID 62 (T): -1.964 -0.047 ----- -2.532 -2.273 ----- RESID 63 (S): 0.360 0.272 ----- -3.230 -3.140 ----- RESID 64 (Y): -0.781 0.079 ----- -1.665 -1.332 ----- RESID 65 (K): 1.376 0.190 ----- -3.670 -1.895 ----- RESID 66 (E): -1.449 0.317 ----- -2.705 -3.433 ----- RESID 67 (F): 3.140 -0.389 ----- -1.604 -2.765 ----- RESID 68 (D): 3.664 -0.412 ----- -2.562 -4.364 ----- RESID 69 (G): 3.179 ----- ----- -3.269 ----- ----- RESID 70 (G): 4.111 ----- ----- -2.061 ----- ----- RESID 71 (W): 0.104 -0.019 ----- -2.884 -5.475 ----- RESID 72 (Y): -6.198 0.484 ----- -6.166 -1.708 ----- RESID 73 (L): -5.457 -0.107 ----- -2.254 -2.209 ----- RESID 74 (V): 0.004 0.399 ----- -3.407 -2.290 ----- RESID 75 (K): 0.701 -0.122 ----- -2.440 -2.804 ----- RESID 76 (I): 3.220 0.627 ----- -3.010 -2.741 ----- RESID 77 (E): 1.039 -0.208 ----- -3.147 -2.536 ----- RESID 78 (D): 2.220 -0.157 ----- -3.543 -3.906 ----- RESID 79 (N): 3.152 -0.216 ----- -2.510 -5.443 ----- RESID 80 (E): -2.302 0.284 ----- -2.642 -1.142 ----- RESID 81 (L): -2.611 -0.112 ----- -3.468 -1.364 ----- RESID 82 (K): 3.619 -0.011 ----- -2.889 -4.549 ----- RESID 83 (V): 2.673 0.720 ----- -2.686 -1.515 ----- RESID 84 (I): 0.665 0.173 ----- -1.702 -2.254 ----- RESID 85 (I): 2.605 0.210 ----- -1.359 -1.614 ----- RESID 86 (N): 7.599 -0.189 ----- -2.151 -4.547 ----- RESID 87 (R): -1.314 -0.195 ----- -2.329 -2.332 ----- RESID 88 (N): 1.351 0.315 ----- -4.443 -3.620 ----- RESID 89 (E): 2.518 -0.005 ----- -3.133 -2.717 ----- RESID 90 (T): -0.237 -0.040 ----- -1.920 -3.913 ----- RESID 91 (N): -2.939 -0.174 ----- -3.621 -2.822 ----- RESID 92 (A): -1.038 -0.037 ----- -2.396 -1.199 ----- RESID 93 (S): -3.399 -0.147 ----- -3.637 -2.891 ----- RESID 94 (R): 0.655 0.169 ----- -3.633 -3.800 ----- RESID 95 (S): -1.309 0.963 ----- -3.530 -0.893 ----- RESID 96 (F): -7.537 0.266 ----- -2.701 -3.439 ----- RESID 97 (T): -0.804 -0.037 ----- -3.351 -3.003 ----- RESID 98 (V): 7.023 -0.157 ----- -1.842 -2.239 ----- RESID 99 (C): 2.531 -0.046 ----- -2.141 -4.806 ----- RESID 100 (V): -2.791 0.119 ----- -3.955 -1.750 ----- RESID 101 (E): -7.354 -0.106 ----- -2.580 -1.447 ----- RESID 102 (A): -3.505 -1.071 ----- -2.141 -1.058 ----- RESID 103 (G): 1.815 ----- ----- -2.021 ----- ----- RESID 104 (N): 0.971 -0.038 ----- -3.113 -3.033 ----- RESID 105 (A): 4.230 0.089 ----- -2.153 -1.956 ----- RESID 106 (F): 2.389 -0.103 ----- -2.780 -1.730 ----- RESID 107 (D): 2.678 -0.089 ----- -2.184 -1.750 ----- RESID 108 (E): -2.676 0.174 ----- -2.665 -1.299 ----- RESID 109 (F): -3.162 0.123 ----- -3.391 -0.223 ----- RESID 110 (K): 0.319 0.098 ----- -4.529 0.225 ----- RESID 111 (F): 1.271 -0.133 ----- 0.930 -4.028 ----- RESID 112 (V): 0.706 -0.295 ----- -2.770 -4.603 ----- RESID 113 (Q): 2.983 0.280 ----- -2.569 -4.340 ----- RESID 114 (D): -1.506 -0.371 ----- -3.085 -3.181 ----- RESID 115 (A): -1.467 -0.549 ----- -2.849 -2.105 ----- RESID 116 (A): -2.620 -0.377 ----- -2.252 -3.626 ----- RESID 117 (K): -0.962 -0.365 ----- -1.962 -0.934 ----- DATA CS_STAT_INFO N RMS: 3.130 ppm Count: 110 Average Difference: -0.555 +/- 3.095 ppm DATA CS_STAT_INFO HA RMS: 0.444 ppm Count: 112 Average Difference: 0.088 +/- 0.437 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.749 ppm Count: 113 Average Difference: 2.562 +/- 1.001 ppm DATA CS_STAT_INFO CB RMS: 2.999 ppm Count: 104 Average Difference: 2.659 +/- 1.393 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.267 116.267 113.793 2.474 RESID 5 (S): HA 4.349 4.349 4.572 -0.223 RESID 5 (S): CA 55.478 55.478 56.992 -1.514 RESID 5 (S): CB 61.191 61.191 65.494 -4.303 RESID 6 (D): N 123.039 123.039 120.727 2.312 RESID 6 (D): HA 4.827 4.827 4.901 -0.074 RESID 6 (D): CA 49.671 49.671 52.547 -2.877 RESID 6 (D): CB 38.656 38.656 41.402 -2.746 RESID 7 (P): HA 4.317 4.317 4.433 -0.116 RESID 7 (P): CA 61.147 61.147 64.231 -3.084 RESID 7 (P): CB 29.478 29.478 32.277 -2.799 RESID 8 (D): N 119.159 119.159 116.784 2.375 RESID 8 (D): HA 4.565 4.565 4.650 -0.085 RESID 8 (D): CA 51.860 51.860 54.173 -2.313 RESID 8 (D): CB 38.725 38.725 41.902 -3.177 RESID 9 (G): N 108.837 108.837 109.465 -0.628 RESID 9 (G): CA 43.136 43.136 45.961 -2.825 RESID 10 (L): N 121.571 121.571 117.315 4.256 RESID 10 (L): HA 4.267 4.267 4.885 -0.618 RESID 10 (L): CA 52.391 52.391 51.987 0.404 RESID 10 (L): CB 39.863 39.863 43.914 -4.051 RESID 11 (A): N 125.169 125.169 124.109 1.060 RESID 11 (A): HA 4.336 4.336 4.547 -0.211 RESID 11 (A): CA 48.984 48.984 51.301 -2.317 RESID 11 (A): CB 17.182 17.182 18.515 -1.333 RESID 12 (D): N 122.672 122.672 125.067 -2.395 RESID 12 (D): HA 4.736 4.736 4.778 -0.042 RESID 12 (D): CA 49.702 49.702 51.647 -1.945 RESID 12 (D): CB 37.831 37.831 41.766 -3.935 RESID 13 (P): HA 4.304 4.304 4.566 -0.262 RESID 13 (P): CA 59.600 59.600 62.406 -2.805 RESID 13 (P): CB 29.516 29.516 32.981 -3.466 RESID 14 (M): N 120.151 120.151 120.097 0.054 RESID 14 (M): HA 3.780 3.780 4.517 -0.737 RESID 14 (M): CA 55.822 55.822 56.317 -0.495 RESID 14 (M): CB 30.909 30.909 32.564 -1.655 RESID 15 (K): N 123.897 123.897 121.043 2.854 RESID 15 (K): HA 4.457 4.457 4.789 -0.332 RESID 15 (K): CA 51.407 51.407 55.012 -3.605 RESID 15 (K): CB 32.453 32.453 35.201 -2.748 RESID 16 (W): N 125.776 125.776 122.700 3.076 RESID 16 (W): HA 5.075 5.075 5.345 -0.270 RESID 16 (W): CA 53.652 53.652 56.553 -2.901 RESID 16 (W): CB 28.000 28.000 31.461 -3.461 RESID 17 (S): N 120.772 120.772 120.316 0.456 RESID 17 (S): HA 4.403 4.403 4.546 -0.143 RESID 17 (S): CA 56.167 56.167 59.751 -3.584 RESID 17 (S): CB 60.833 60.833 63.340 -2.507 RESID 18 (K): N 121.096 121.096 119.343 1.753 RESID 18 (K): HA 4.718 4.718 4.630 0.088 RESID 18 (K): CA 53.735 53.735 54.702 -0.967 RESID 18 (K): CB 32.917 32.917 33.412 -0.495 RESID 19 (V): N 116.358 116.358 120.240 -3.882 RESID 19 (V): HA 4.423 4.423 3.996 0.427 RESID 19 (V): CA 55.230 55.230 60.310 -5.080 RESID 19 (V): CB 31.026 31.026 30.620 0.406 RESID 20 (P): HA 4.303 4.303 4.550 -0.247 RESID 20 (P): CA 59.770 59.770 61.985 -2.215 RESID 20 (P): CB 29.553 29.553 32.359 -2.806 RESID 21 (S): N 118.882 118.882 115.352 3.530 RESID 21 (S): HA 4.084 4.084 4.266 -0.182 RESID 21 (S): CA 57.657 57.657 60.584 -2.927 RESID 21 (S): CB 60.173 60.173 62.945 -2.772 RESID 22 (G): N 109.523 109.523 109.596 -0.073 RESID 22 (G): CA 42.404 42.404 44.675 -2.271 RESID 23 (L): N 123.003 123.003 121.782 1.221 RESID 23 (L): HA 4.034 4.034 4.340 -0.306 RESID 23 (L): CA 53.603 53.603 55.699 -2.096 RESID 23 (L): CB 40.071 40.071 42.491 -2.420 RESID 24 (K): N 129.004 129.004 127.834 1.170 RESID 24 (K): HA 4.510 4.510 4.557 -0.047 RESID 24 (K): CA 53.237 53.237 54.449 -1.212 RESID 24 (K): CB 32.161 32.161 32.958 -0.797 RESID 25 (N): N 126.336 126.336 121.996 4.340 RESID 25 (N): HA 4.324 4.324 4.368 -0.044 RESID 25 (N): CA 51.620 51.620 54.064 -2.444 RESID 25 (N): CB 34.985 34.985 38.416 -3.432 RESID 26 (G): N 103.076 103.076 103.275 -0.199 RESID 26 (G): CA 43.549 43.549 44.726 -1.177 RESID 27 (E): N 120.878 120.878 122.795 -1.917 RESID 27 (E): HA 5.202 5.202 4.815 0.387 RESID 27 (E): CA 51.233 51.233 55.592 -4.359 RESID 27 (E): CB 30.761 30.761 31.480 -0.719 RESID 28 (L): N 128.583 128.583 126.907 1.676 RESID 28 (L): HA 4.555 4.555 4.788 -0.233 RESID 28 (L): CA 50.324 50.324 53.815 -3.491 RESID 28 (L): CB 43.517 43.517 43.836 -0.319 RESID 29 (K): N 127.554 127.554 125.531 2.023 RESID 29 (K): HA 4.901 4.901 4.434 0.467 RESID 29 (K): CA 52.839 52.839 56.048 -3.209 RESID 29 (K): CB 29.523 29.523 32.296 -2.773 RESID 30 (V): N 127.915 127.915 128.275 -0.360 RESID 30 (V): HA 4.184 4.184 4.457 -0.273 RESID 30 (V): CA 58.308 58.308 60.452 -2.144 RESID 30 (V): CB 32.270 32.270 34.268 -1.998 RESID 31 (E): N 125.151 125.151 126.765 -1.614 RESID 31 (E): HA 4.361 4.361 4.490 -0.129 RESID 31 (E): CA 54.100 54.100 55.652 -1.552 RESID 31 (E): CB 27.703 27.703 30.247 -2.544 RESID 32 (A): N 126.271 126.271 120.479 5.792 RESID 32 (A): HA 4.016 4.016 4.245 -0.229 RESID 32 (A): CA 53.127 53.127 54.608 -1.481 RESID 32 (A): CB 15.266 15.266 18.434 -3.168 RESID 33 (E): N 113.076 113.076 114.795 -1.719 RESID 33 (E): HA 3.965 3.965 4.283 -0.318 RESID 33 (E): CA 55.985 55.985 56.151 -0.166 RESID 33 (E): CB 26.929 26.929 30.187 -3.258 RESID 34 (G): N 104.905 104.905 107.499 -2.594 RESID 34 (G): CA 40.707 40.707 45.084 -4.377 RESID 35 (G): N 105.946 105.946 105.809 0.137 RESID 35 (G): CA 42.988 42.988 44.746 -1.758 RESID 36 (S): N 116.044 116.044 113.954 2.090 RESID 36 (S): HA 5.539 5.539 4.819 0.720 RESID 36 (S): CA 54.323 54.323 57.965 -3.642 RESID 36 (S): CB 62.808 62.808 65.371 -2.563 RESID 37 (S): N 119.501 119.501 114.645 4.856 RESID 37 (S): HA 4.712 4.712 4.681 0.031 RESID 37 (S): CA 55.548 55.548 58.125 -2.577 RESID 37 (S): CB 63.943 63.943 66.416 -2.473 RESID 38 (L): N 125.962 125.962 125.067 0.895 RESID 38 (L): HA 5.253 5.253 4.680 0.573 RESID 38 (L): CA 51.782 51.782 54.623 -2.841 RESID 38 (L): CB 42.834 42.834 43.986 -1.152 RESID 39 (F): N 124.707 124.707 122.517 2.190 RESID 39 (F): HA 5.139 5.139 4.997 0.142 RESID 39 (F): CA 52.131 52.131 56.341 -4.210 RESID 39 (F): CB 38.952 38.952 42.966 -4.014 RESID 40 (A): N 124.994 124.994 124.975 0.019 RESID 40 (A): HA 5.635 5.635 5.595 0.040 RESID 40 (A): CA 48.301 48.301 50.874 -2.573 RESID 40 (A): CB 19.446 19.446 21.768 -2.322 RESID 41 (C): N 125.757 125.757 124.734 1.023 RESID 41 (C): HA 4.146 4.146 4.043 0.103 RESID 41 (C): CA 56.465 56.465 58.888 -2.423 RESID 41 (C): CB 25.973 25.973 27.438 -1.465 RESID 42 (K): N 129.019 129.019 127.344 1.675 RESID 42 (K): HA 4.260 4.260 4.335 -0.075 RESID 42 (K): CA 54.851 54.851 56.428 -1.577 RESID 42 (K): CB 32.107 32.107 32.343 -0.236 RESID 43 (N): N 113.240 113.240 115.916 -2.676 RESID 43 (N): HA 4.525 4.525 4.602 -0.077 RESID 43 (N): CA 50.235 50.235 53.234 -2.999 RESID 43 (N): CB 34.861 34.861 40.795 -5.934 RESID 44 (Y): N 119.335 119.335 119.032 0.303 RESID 44 (Y): HA 4.557 4.557 4.673 -0.116 RESID 44 (Y): CA 55.718 55.718 57.995 -2.277 RESID 44 (Y): CB 37.372 37.372 40.982 -3.610 RESID 45 (K): N 120.676 120.676 120.420 0.256 RESID 45 (K): HA 4.036 4.036 4.760 -0.724 RESID 45 (K): CA 54.538 54.538 56.443 -1.905 RESID 45 (K): CB 30.233 30.233 33.234 -3.001 RESID 46 (S): N 108.797 108.797 115.154 -6.357 RESID 46 (S): HA 4.388 4.388 4.787 -0.399 RESID 46 (S): CA 53.664 53.664 57.924 -4.260 RESID 46 (S): CB 61.810 61.810 63.625 -1.815 RESID 47 (F): N 117.325 117.325 119.373 -2.048 RESID 47 (F): HA 4.642 4.642 5.282 -0.640 RESID 47 (F): CA 53.617 53.617 56.971 -3.354 RESID 47 (F): CB 37.101 37.101 42.362 -5.261 RESID 48 (W): N 117.090 117.090 117.058 0.032 RESID 48 (W): HA 5.235 5.235 5.196 0.039 RESID 48 (W): CA 53.492 53.492 55.499 -2.007 RESID 48 (W): CB 29.895 29.895 30.890 -0.994 RESID 49 (I): N 119.682 119.682 121.838 -2.156 RESID 49 (I): HA 4.031 4.031 4.485 -0.454 RESID 49 (I): CA 60.473 60.473 60.396 0.077 RESID 49 (I): CB 36.436 36.436 36.138 0.298 RESID 50 (S): N 124.071 124.071 122.950 1.121 RESID 50 (S): HA 4.708 4.708 4.311 0.397 RESID 50 (S): CA 56.110 56.110 60.488 -4.378 RESID 50 (S): CB 63.816 63.816 63.888 -0.072 RESID 51 (S): N 111.253 111.253 116.754 -5.501 RESID 51 (S): HA 4.557 4.557 4.555 0.002 RESID 51 (S): CA 55.564 55.564 57.818 -2.254 RESID 51 (S): CB 62.821 62.821 64.428 -1.607 RESID 52 (V): N 121.147 121.147 121.857 -0.710 RESID 52 (V): HA 4.731 4.731 4.718 0.013 RESID 52 (V): CA 59.126 59.126 61.171 -2.045 RESID 52 (V): CB 32.500 32.500 35.694 -3.194 RESID 53 (K): N 126.128 126.128 125.423 0.705 RESID 53 (K): HA 5.007 5.007 4.539 0.468 RESID 53 (K): CA 51.723 51.723 53.921 -2.198 RESID 53 (K): CB 33.772 33.772 34.203 -0.431 RESID 54 (E): N 124.160 124.160 123.553 0.607 RESID 54 (E): HA 4.758 4.758 2.988 1.770 RESID 54 (E): CA 53.259 53.259 55.594 -2.335 RESID 54 (E): CB 31.059 31.059 31.436 -0.377 RESID 55 (E): N 127.218 127.218 118.780 8.438 RESID 55 (E): HA 3.908 3.908 4.466 -0.558 RESID 55 (E): CA 54.546 54.546 55.880 -1.334 RESID 55 (E): CB 25.294 25.294 30.287 -4.992 RESID 56 (G): N 104.894 104.894 108.407 -3.513 RESID 56 (G): CA 42.881 42.881 46.093 -3.212 RESID 57 (K): N 120.444 120.444 117.544 2.900 RESID 57 (K): HA 4.564 4.564 4.603 -0.039 RESID 57 (K): CA 51.959 51.959 54.066 -2.107 RESID 57 (K): CB 32.188 32.188 34.777 -2.589 RESID 58 (F): N 121.824 121.824 120.182 1.642 RESID 58 (F): HA 4.771 4.771 5.165 -0.394 RESID 58 (F): CA 56.165 56.165 58.021 -1.856 RESID 58 (F): CB 36.902 36.902 40.705 -3.803 RESID 59 (K): N 123.205 123.205 120.112 3.093 RESID 59 (K): HA 4.451 4.451 4.673 -0.222 RESID 59 (K): CA 50.985 50.985 54.805 -3.820 RESID 59 (K): CB 29.791 29.791 34.307 -4.516 RESID 60 (E): N 122.647 122.647 119.088 3.559 RESID 60 (E): HA 4.260 4.260 4.539 -0.279 RESID 60 (E): CA 53.906 53.906 55.849 -1.943 RESID 60 (E): CB 27.663 27.663 32.063 -4.400 RESID 61 (N): N 119.907 119.907 119.871 0.036 RESID 61 (N): HA 4.845 4.845 5.017 -0.172 RESID 61 (N): CA 50.752 50.752 53.537 -2.785 RESID 61 (N): CB 36.023 36.023 39.429 -3.406 RESID 62 (T): N 113.271 113.271 118.138 -4.867 RESID 62 (T): HA 4.308 4.308 4.478 -0.170 RESID 62 (T): CA 59.310 59.310 63.112 -3.802 RESID 62 (T): CB 66.813 66.813 68.982 -2.169 RESID 63 (S): N 116.521 116.521 115.699 0.822 RESID 63 (S): HA 4.650 4.650 4.776 -0.126 RESID 63 (S): CA 54.094 54.094 57.999 -3.905 RESID 63 (S): CB 61.617 61.617 65.130 -3.513 RESID 64 (Y): N 120.183 120.183 120.012 0.171 RESID 64 (Y): HA 4.838 4.838 4.877 -0.039 RESID 64 (Y): CA 56.403 56.403 58.033 -1.630 RESID 64 (Y): CB 36.569 36.569 38.834 -2.264 RESID 65 (K): N 115.195 115.195 114.110 1.085 RESID 65 (K): HA 4.721 4.721 4.470 0.251 RESID 65 (K): CA 52.706 52.706 56.560 -3.854 RESID 65 (K): CB 31.820 31.820 33.276 -1.456 RESID 66 (E): N 117.231 117.231 119.966 -2.735 RESID 66 (E): HA 5.213 5.213 4.895 0.318 RESID 66 (E): CA 52.613 52.613 54.919 -2.306 RESID 66 (E): CB 30.793 30.793 33.253 -2.460 RESID 67 (F): N 121.532 121.532 122.692 -1.160 RESID 67 (F): HA 4.430 4.430 4.725 -0.295 RESID 67 (F): CA 56.269 56.269 57.390 -1.121 RESID 67 (F): CB 40.275 40.275 43.207 -2.932 RESID 68 (D): N 128.157 128.157 125.276 2.881 RESID 68 (D): HA 4.428 4.428 4.826 -0.398 RESID 68 (D): CA 49.556 49.556 52.307 -2.751 RESID 68 (D): CB 38.424 38.424 42.127 -3.703 RESID 69 (G): N 114.151 114.151 111.717 2.434 RESID 69 (G): CA 40.899 40.899 44.374 -3.475 RESID 70 (G): N 113.714 113.714 110.580 3.134 RESID 70 (G): CA 43.994 43.994 45.477 -1.483 RESID 71 (W): N 117.823 117.823 121.476 -3.653 RESID 71 (W): HA 4.808 4.808 4.877 -0.069 RESID 71 (W): CA 52.777 52.777 55.379 -2.602 RESID 71 (W): CB 25.645 25.645 29.639 -3.994 RESID 72 (Y): N 114.204 114.204 121.129 -6.925 RESID 72 (Y): HA 5.125 5.125 4.970 0.155 RESID 72 (Y): CA 51.435 51.435 57.716 -6.281 RESID 72 (Y): CB 38.620 38.620 39.883 -1.264 RESID 73 (L): N 121.469 121.469 127.130 -5.661 RESID 73 (L): HA 4.767 4.767 5.141 -0.374 RESID 73 (L): CA 51.332 51.332 53.732 -2.400 RESID 73 (L): CB 43.403 43.403 46.693 -3.290 RESID 74 (V): N 124.558 124.558 124.427 0.131 RESID 74 (V): HA 4.783 4.783 5.135 -0.352 RESID 74 (V): CA 57.812 57.812 60.306 -2.494 RESID 74 (V): CB 31.820 31.820 35.177 -3.357 RESID 75 (K): N 125.824 125.824 124.584 1.240 RESID 75 (K): HA 5.110 5.110 5.031 0.079 RESID 75 (K): CA 52.804 52.804 55.355 -2.551 RESID 75 (K): CB 34.575 34.575 37.389 -2.814 RESID 76 (I): N 124.647 124.647 122.729 1.918 RESID 76 (I): HA 5.078 5.078 4.714 0.364 RESID 76 (I): CA 57.367 57.367 60.588 -3.221 RESID 76 (I): CB 37.593 37.593 39.741 -2.148 RESID 77 (E): N 128.081 128.081 129.850 -1.769 RESID 77 (E): HA 4.444 4.444 4.596 -0.152 RESID 77 (E): CA 52.471 52.471 55.533 -3.062 RESID 77 (E): CB 29.914 29.914 29.925 -0.011 RESID 78 (D): N 126.158 126.158 124.320 1.838 RESID 78 (D): HA 4.100 4.100 4.171 -0.071 RESID 78 (D): CA 54.063 54.063 57.703 -3.640 RESID 78 (D): CB 36.738 36.738 39.573 -2.835 RESID 79 (N): N 118.653 118.653 117.268 1.385 RESID 79 (N): HA 4.646 4.646 4.843 -0.197 RESID 79 (N): CA 51.209 51.209 53.144 -1.935 RESID 79 (N): CB 35.350 35.350 41.510 -6.160 RESID 80 (E): N 120.378 120.378 122.258 -1.880 RESID 80 (E): HA 5.509 5.509 5.251 0.258 RESID 80 (E): CA 52.860 52.860 55.614 -2.754 RESID 80 (E): CB 29.673 29.673 30.659 -0.986 RESID 81 (L): N 125.771 125.771 129.658 -3.887 RESID 81 (L): HA 4.966 4.966 5.038 -0.072 RESID 81 (L): CA 51.014 51.014 55.033 -4.019 RESID 81 (L): CB 42.550 42.550 43.439 -0.889 RESID 82 (K): N 128.076 128.076 127.079 0.997 RESID 82 (K): HA 5.245 5.245 5.316 -0.071 RESID 82 (K): CA 52.332 52.332 54.754 -2.422 RESID 82 (K): CB 32.179 32.179 35.356 -3.177 RESID 83 (V): N 124.216 124.216 119.903 4.313 RESID 83 (V): HA 4.908 4.908 5.249 -0.341 RESID 83 (V): CA 58.380 58.380 58.944 -0.564 RESID 83 (V): CB 32.168 32.168 34.725 -2.557 RESID 84 (I): N 129.084 129.084 122.614 6.470 RESID 84 (I): HA 4.530 4.530 4.647 -0.117 RESID 84 (I): CA 58.406 58.406 57.607 0.799 RESID 84 (I): CB 38.166 38.166 40.734 -2.568 RESID 85 (I): N 127.360 127.360 123.563 3.797 RESID 85 (I): HA 4.585 4.585 4.429 0.156 RESID 85 (I): CA 58.460 58.460 59.852 -1.392 RESID 85 (I): CB 38.498 38.498 39.964 -1.466 RESID 86 (N): N 128.337 128.337 125.601 2.736 RESID 86 (N): HA 4.766 4.766 4.814 -0.048 RESID 86 (N): CA 50.182 50.182 52.915 -2.733 RESID 86 (N): CB 36.891 36.891 39.719 -2.828 RESID 87 (R): N 119.368 119.368 119.927 -0.559 RESID 87 (R): HA 3.991 3.991 4.241 -0.250 RESID 87 (R): CA 54.198 54.198 56.312 -2.114 RESID 87 (R): CB 28.403 28.403 30.670 -2.267 RESID 88 (N): N 125.082 125.082 123.858 1.224 RESID 88 (N): HA 4.725 4.725 4.443 0.282 RESID 88 (N): CA 49.103 49.103 53.285 -4.182 RESID 88 (N): CB 34.757 34.757 38.821 -4.064 RESID 89 (E): N 125.309 125.309 123.409 1.900 RESID 89 (E): HA 4.358 4.358 4.420 -0.062 RESID 89 (E): CA 53.013 53.013 55.761 -2.748 RESID 89 (E): CB 27.084 27.084 29.422 -2.338 RESID 90 (T): N 112.516 112.516 111.591 0.925 RESID 90 (T): HA 4.534 4.534 4.602 -0.068 RESID 90 (T): CA 58.161 58.161 60.017 -1.857 RESID 90 (T): CB 68.409 68.409 72.296 -3.887 RESID 91 (N): N 116.717 116.717 119.865 -3.148 RESID 91 (N): HA 4.707 4.707 4.821 -0.114 RESID 91 (N): CA 49.796 49.796 53.842 -4.045 RESID 91 (N): CB 35.474 35.474 38.222 -2.748 RESID 92 (A): N 122.025 122.025 122.252 -0.227 RESID 92 (A): HA 4.636 4.636 4.586 0.050 RESID 92 (A): CA 48.049 48.049 50.443 -2.394 RESID 92 (A): CB 19.716 19.716 21.105 -1.389 RESID 93 (S): N 115.895 115.895 118.311 -2.416 RESID 93 (S): HA 4.536 4.536 4.428 0.108 RESID 93 (S): CA 54.865 54.865 58.687 -3.822 RESID 93 (S): CB 61.292 61.292 64.301 -3.009 RESID 94 (R): N 119.529 119.529 120.309 -0.780 RESID 94 (R): HA 4.914 4.914 4.767 0.147 RESID 94 (R): CA 52.096 52.096 54.781 -2.685 RESID 94 (R): CB 29.512 29.512 33.672 -4.160 RESID 95 (S): N 114.542 114.542 113.891 0.651 RESID 95 (S): HA 5.926 5.926 5.114 0.812 RESID 95 (S): CA 54.219 54.219 58.112 -3.893 RESID 95 (S): CB 65.271 65.271 66.467 -1.196 RESID 96 (F): N 117.183 117.183 120.092 -2.909 RESID 96 (F): HA 5.338 5.338 5.101 0.237 RESID 96 (F): CA 54.480 54.480 56.509 -2.029 RESID 96 (F): CB 38.868 38.868 43.939 -5.071 RESID 97 (T): N 115.263 115.263 116.350 -1.087 RESID 97 (T): HA 5.250 5.250 5.344 -0.094 RESID 97 (T): CA 58.178 58.178 61.686 -3.508 RESID 97 (T): CB 69.068 69.068 71.868 -2.800 RESID 98 (V): N 125.442 125.442 120.667 4.775 RESID 98 (V): HA 4.857 4.857 5.109 -0.252 RESID 98 (V): CA 57.409 57.409 60.608 -3.199 RESID 98 (V): CB 32.929 32.929 34.369 -1.440 RESID 99 (C): N 127.111 127.111 123.394 3.717 RESID 99 (C): HA 5.346 5.346 5.701 -0.355 RESID 99 (C): CA 53.951 53.951 55.775 -1.824 RESID 99 (C): CB 25.942 25.942 31.943 -6.001 RESID 100 (V): N 120.146 120.146 117.773 2.373 RESID 100 (V): HA 5.383 5.383 5.162 0.221 RESID 100 (V): CA 55.713 55.713 60.131 -4.418 RESID 100 (V): CB 32.643 32.643 33.209 -0.566 RESID 101 (E): N 118.807 118.807 126.302 -7.495 RESID 101 (E): HA 4.752 4.752 4.642 0.110 RESID 101 (E): CA 51.435 51.435 54.886 -3.451 RESID 101 (E): CB 31.721 31.721 30.953 0.768 RESID 102 (A): N 124.088 124.088 122.174 1.914 RESID 102 (A): HA 3.857 3.857 4.779 -0.922 RESID 102 (A): CA 47.878 47.878 50.838 -2.960 RESID 102 (A): CB 18.025 18.025 19.622 -1.597 RESID 103 (G): N 111.186 111.186 109.898 1.288 RESID 103 (G): CA 44.643 44.643 45.559 -0.916 RESID 104 (N): N 123.092 123.092 121.465 1.627 RESID 104 (N): HA 4.672 4.672 4.788 -0.116 RESID 104 (N): CA 50.696 50.696 52.528 -1.832 RESID 104 (N): CB 36.407 36.407 39.013 -2.606 RESID 105 (A): N 122.653 122.653 119.502 3.151 RESID 105 (A): HA 4.431 4.431 4.472 -0.041 RESID 105 (A): CA 48.668 48.668 51.421 -2.753 RESID 105 (A): CB 18.936 18.936 21.090 -2.154 RESID 106 (F): N 116.011 116.011 114.471 1.540 RESID 106 (F): HA 5.417 5.417 5.503 -0.086 RESID 106 (F): CA 53.558 53.558 56.141 -2.583 RESID 106 (F): CB 40.484 40.484 42.386 -1.902 RESID 107 (D): N 121.992 121.992 120.275 1.717 RESID 107 (D): HA 4.594 4.594 4.698 -0.104 RESID 107 (D): CA 50.524 50.524 53.437 -2.913 RESID 107 (D): CB 43.091 43.091 44.751 -1.660 RESID 108 (E): N 119.354 119.354 124.521 -5.167 RESID 108 (E): HA 5.009 5.009 4.918 0.091 RESID 108 (E): CA 51.988 51.988 54.942 -2.954 RESID 108 (E): CB 31.317 31.317 31.824 -0.507 RESID 109 (F): N 122.098 122.098 126.217 -4.119 RESID 109 (F): HA 4.958 4.958 4.574 0.384 RESID 109 (F): CA 52.787 52.787 57.354 -4.567 RESID 109 (F): CB 40.443 40.443 40.666 -0.223 RESID 110 (K): N 124.500 124.500 124.997 -0.497 RESID 110 (K): HA 4.692 4.692 4.755 -0.063 RESID 110 (K): CA 51.891 51.891 54.359 -2.468 RESID 110 (K): CB 33.012 33.012 32.756 0.256 RESID 111 (F): N 125.010 125.010 126.037 -1.027 RESID 111 (F): HA 4.754 4.754 5.115 -0.361 RESID 111 (F): CA 58.184 58.184 57.912 0.272 RESID 111 (F): CB 38.380 38.380 41.607 -3.227 RESID 112 (V): N 122.957 122.957 122.104 0.853 RESID 112 (V): HA 4.440 4.440 4.736 -0.296 RESID 112 (V): CA 58.256 58.256 61.252 -2.996 RESID 112 (V): CB 31.093 31.093 35.470 -4.377 RESID 113 (Q): N 130.864 130.864 128.669 2.195 RESID 113 (Q): HA 5.319 5.319 5.169 0.150 RESID 113 (Q): CA 51.119 51.119 53.589 -2.470 RESID 113 (Q): CB 28.164 28.164 32.171 -4.007 RESID 114 (D): N 126.272 126.272 126.049 0.223 RESID 114 (D): HA 4.327 4.327 4.639 -0.312 RESID 114 (D): CA 51.773 51.773 55.736 -3.963 RESID 114 (D): CB 39.855 39.855 43.132 -3.277 RESID 115 (A): N 120.134 120.134 121.509 -1.375 RESID 115 (A): HA 3.699 3.699 4.331 -0.632 RESID 115 (A): CA 48.901 48.901 52.576 -3.675 RESID 115 (A): CB 17.751 17.751 19.633 -1.882 RESID 116 (A): N 121.377 121.377 124.598 -3.221 RESID 116 (A): HA 3.953 3.953 4.421 -0.468 RESID 116 (A): CA 49.988 49.988 51.136 -1.148 RESID 116 (A): CB 16.200 16.200 19.642 -3.442 RESID 117 (K): N 121.536 121.536 125.834 -4.298 RESID 117 (K): HA 4.139 4.139 4.295 -0.156 RESID 117 (K): CA 53.646 53.646 55.661 -2.015 RESID 117 (K): CB 30.579 30.579 31.228 -0.649 N HA C CA CB H RESID 6 (D): 2.312 -0.074 ----- -2.877 -2.746 ----- RESID 7 (P): ----- -0.116 ----- -3.084 -2.799 ----- RESID 8 (D): 2.375 -0.085 ----- -2.313 -3.177 ----- RESID 9 (G): -0.628 ----- ----- -2.825 ----- ----- RESID 10 (L): 4.256 -0.618 ----- 0.404 -4.051 ----- RESID 11 (A): 1.060 -0.211 ----- -2.317 -1.333 ----- RESID 12 (D): -2.395 -0.042 ----- -1.945 -3.935 ----- RESID 13 (P): ----- -0.262 ----- -2.805 -3.466 ----- RESID 14 (M): 0.054 -0.737 ----- -0.495 -1.655 ----- RESID 15 (K): 2.854 -0.332 ----- -3.605 -2.748 ----- RESID 16 (W): 3.076 -0.270 ----- -2.901 -3.461 ----- RESID 17 (S): 0.456 -0.143 ----- -3.584 -2.507 ----- RESID 18 (K): 1.753 0.088 ----- -0.967 -0.495 ----- RESID 19 (V): -3.882 0.427 ----- -5.080 0.406 ----- RESID 20 (P): ----- -0.247 ----- -2.215 -2.806 ----- RESID 21 (S): 3.530 -0.182 ----- -2.927 -2.772 ----- RESID 22 (G): -0.073 ----- ----- -2.271 ----- ----- RESID 23 (L): 1.221 -0.306 ----- -2.096 -2.420 ----- RESID 24 (K): 1.170 -0.047 ----- -1.212 -0.797 ----- RESID 25 (N): 4.340 -0.044 ----- -2.444 -3.432 ----- RESID 26 (G): -0.199 ----- ----- -1.177 ----- ----- RESID 27 (E): -1.917 0.387 ----- -4.359 -0.719 ----- RESID 28 (L): 1.676 -0.233 ----- -3.491 -0.319 ----- RESID 29 (K): 2.023 0.467 ----- -3.209 -2.773 ----- RESID 30 (V): -0.360 -0.273 ----- -2.144 -1.998 ----- RESID 31 (E): -1.614 -0.129 ----- -1.552 -2.544 ----- RESID 32 (A): 5.792 -0.229 ----- -1.481 -3.168 ----- RESID 33 (E): -1.719 -0.318 ----- -0.166 -3.258 ----- RESID 34 (G): -2.594 ----- ----- -4.377 ----- ----- RESID 35 (G): 0.137 ----- ----- -1.758 ----- ----- RESID 36 (S): 2.090 0.720 ----- -3.642 -2.563 ----- RESID 37 (S): 4.856 0.031 ----- -2.577 -2.473 ----- RESID 38 (L): 0.895 0.573 ----- -2.841 -1.152 ----- RESID 39 (F): 2.190 0.142 ----- -4.210 -4.014 ----- RESID 40 (A): 0.019 0.040 ----- -2.573 -2.322 ----- RESID 41 (C): 1.023 0.103 ----- -2.423 -1.465 ----- RESID 42 (K): 1.675 -0.075 ----- -1.577 -0.236 ----- RESID 43 (N): -2.676 -0.077 ----- -2.999 -5.934 ----- RESID 44 (Y): 0.303 -0.116 ----- -2.277 -3.610 ----- RESID 45 (K): 0.256 -0.724 ----- -1.905 -3.001 ----- RESID 46 (S): -6.357 -0.399 ----- -4.260 -1.815 ----- RESID 47 (F): -2.048 -0.640 ----- -3.354 -5.261 ----- RESID 48 (W): 0.032 0.039 ----- -2.007 -0.994 ----- RESID 49 (I): -2.156 -0.454 ----- 0.077 0.298 ----- RESID 50 (S): 1.121 0.397 ----- -4.378 -0.072 ----- RESID 51 (S): -5.501 0.002 ----- -2.254 -1.607 ----- RESID 52 (V): -0.710 0.013 ----- -2.045 -3.194 ----- RESID 53 (K): 0.705 0.468 ----- -2.198 -0.431 ----- RESID 54 (E): 0.607 1.770 ----- -2.335 -0.377 ----- RESID 55 (E): 8.438 -0.558 ----- -1.334 -4.992 ----- RESID 56 (G): -3.513 ----- ----- -3.212 ----- ----- RESID 57 (K): 2.900 -0.039 ----- -2.107 -2.589 ----- RESID 58 (F): 1.642 -0.394 ----- -1.856 -3.803 ----- RESID 59 (K): 3.093 -0.222 ----- -3.820 -4.516 ----- RESID 60 (E): 3.559 -0.279 ----- -1.943 -4.400 ----- RESID 61 (N): 0.036 -0.172 ----- -2.785 -3.406 ----- RESID 62 (T): -4.867 -0.170 ----- -3.802 -2.169 ----- RESID 63 (S): 0.822 -0.126 ----- -3.905 -3.513 ----- RESID 64 (Y): 0.171 -0.039 ----- -1.630 -2.264 ----- RESID 65 (K): 1.085 0.251 ----- -3.854 -1.456 ----- RESID 66 (E): -2.735 0.318 ----- -2.306 -2.460 ----- RESID 67 (F): -1.160 -0.295 ----- -1.121 -2.932 ----- RESID 68 (D): 2.881 -0.398 ----- -2.751 -3.703 ----- RESID 69 (G): 2.434 ----- ----- -3.475 ----- ----- RESID 70 (G): 3.134 ----- ----- -1.483 ----- ----- RESID 71 (W): -3.653 -0.069 ----- -2.602 -3.994 ----- RESID 72 (Y): -6.925 0.155 ----- -6.281 -1.264 ----- RESID 73 (L): -5.661 -0.374 ----- -2.400 -3.290 ----- RESID 74 (V): 0.131 -0.352 ----- -2.494 -3.357 ----- RESID 75 (K): 1.240 0.079 ----- -2.551 -2.814 ----- RESID 76 (I): 1.918 0.364 ----- -3.221 -2.148 ----- RESID 77 (E): -1.769 -0.152 ----- -3.062 -0.011 ----- RESID 78 (D): 1.838 -0.071 ----- -3.640 -2.835 ----- RESID 79 (N): 1.385 -0.197 ----- -1.935 -6.160 ----- RESID 80 (E): -1.880 0.258 ----- -2.754 -0.986 ----- RESID 81 (L): -3.887 -0.072 ----- -4.019 -0.889 ----- RESID 82 (K): 0.997 -0.071 ----- -2.422 -3.177 ----- RESID 83 (V): 4.313 -0.341 ----- -0.564 -2.557 ----- RESID 84 (I): 6.470 -0.117 ----- 0.799 -2.568 ----- RESID 85 (I): 3.797 0.156 ----- -1.392 -1.466 ----- RESID 86 (N): 2.736 -0.048 ----- -2.733 -2.828 ----- RESID 87 (R): -0.559 -0.250 ----- -2.114 -2.267 ----- RESID 88 (N): 1.224 0.282 ----- -4.182 -4.064 ----- RESID 89 (E): 1.900 -0.062 ----- -2.748 -2.338 ----- RESID 90 (T): 0.925 -0.068 ----- -1.857 -3.887 ----- RESID 91 (N): -3.148 -0.114 ----- -4.045 -2.748 ----- RESID 92 (A): -0.227 0.050 ----- -2.394 -1.389 ----- RESID 93 (S): -2.416 0.108 ----- -3.822 -3.009 ----- RESID 94 (R): -0.780 0.147 ----- -2.685 -4.160 ----- RESID 95 (S): 0.651 0.812 ----- -3.893 -1.196 ----- RESID 96 (F): -2.909 0.237 ----- -2.029 -5.071 ----- RESID 97 (T): -1.087 -0.094 ----- -3.508 -2.800 ----- RESID 98 (V): 4.775 -0.252 ----- -3.199 -1.440 ----- RESID 99 (C): 3.717 -0.355 ----- -1.824 -6.001 ----- RESID 100 (V): 2.373 0.221 ----- -4.418 -0.566 ----- RESID 101 (E): -7.495 0.110 ----- -3.451 0.768 ----- RESID 102 (A): 1.914 -0.922 ----- -2.960 -1.597 ----- RESID 103 (G): 1.288 ----- ----- -0.916 ----- ----- RESID 104 (N): 1.627 -0.116 ----- -1.832 -2.606 ----- RESID 105 (A): 3.151 -0.041 ----- -2.753 -2.154 ----- RESID 106 (F): 1.540 -0.086 ----- -2.583 -1.902 ----- RESID 107 (D): 1.717 -0.104 ----- -2.913 -1.660 ----- RESID 108 (E): -5.167 0.091 ----- -2.954 -0.507 ----- RESID 109 (F): -4.119 0.384 ----- -4.567 -0.223 ----- RESID 110 (K): -0.497 -0.063 ----- -2.468 0.256 ----- RESID 111 (F): -1.027 -0.361 ----- 0.272 -3.227 ----- RESID 112 (V): 0.853 -0.296 ----- -2.996 -4.377 ----- RESID 113 (Q): 2.195 0.150 ----- -2.470 -4.007 ----- RESID 114 (D): 0.223 -0.312 ----- -3.963 -3.277 ----- RESID 115 (A): -1.375 -0.632 ----- -3.675 -1.882 ----- RESID 116 (A): -3.221 -0.468 ----- -1.148 -3.442 ----- RESID 117 (K): -4.298 -0.156 ----- -2.015 -0.649 ----- DATA CS_STAT_INFO N RMS: 2.886 ppm Count: 110 Average Difference: -0.293 +/- 2.884 ppm DATA CS_STAT_INFO HA RMS: 0.449 ppm Count: 112 Average Difference: 0.087 +/- 0.442 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.830 ppm Count: 113 Average Difference: 2.578 +/- 1.172 ppm DATA CS_STAT_INFO CB RMS: 2.876 ppm Count: 104 Average Difference: 2.476 +/- 1.471 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.267 116.267 118.749 -2.482 RESID 5 (S): HA 4.349 4.349 4.552 -0.203 RESID 5 (S): CA 55.478 55.478 58.952 -3.474 RESID 5 (S): CB 61.191 61.191 62.815 -1.624 RESID 6 (D): N 123.039 123.039 120.921 2.118 RESID 6 (D): HA 4.827 4.827 5.026 -0.199 RESID 6 (D): CA 49.671 49.671 51.614 -1.942 RESID 6 (D): CB 38.656 38.656 41.032 -2.376 RESID 7 (P): HA 4.317 4.317 4.375 -0.058 RESID 7 (P): CA 61.147 61.147 64.159 -3.012 RESID 7 (P): CB 29.478 29.478 32.104 -2.626 RESID 8 (D): N 119.159 119.159 119.518 -0.359 RESID 8 (D): HA 4.565 4.565 4.837 -0.272 RESID 8 (D): CA 51.860 51.860 54.249 -2.389 RESID 8 (D): CB 38.725 38.725 40.923 -2.198 RESID 9 (G): N 108.837 108.837 108.211 0.626 RESID 9 (G): CA 43.136 43.136 45.548 -2.412 RESID 10 (L): N 121.571 121.571 118.511 3.060 RESID 10 (L): HA 4.267 4.267 5.005 -0.738 RESID 10 (L): CA 52.391 52.391 53.051 -0.660 RESID 10 (L): CB 39.863 39.863 43.617 -3.754 RESID 11 (A): N 125.169 125.169 122.762 2.407 RESID 11 (A): HA 4.336 4.336 4.589 -0.253 RESID 11 (A): CA 48.984 48.984 51.616 -2.632 RESID 11 (A): CB 17.182 17.182 19.581 -2.399 RESID 12 (D): N 122.672 122.672 124.994 -2.322 RESID 12 (D): HA 4.736 4.736 4.881 -0.145 RESID 12 (D): CA 49.702 49.702 52.004 -2.302 RESID 12 (D): CB 37.831 37.831 42.173 -4.342 RESID 13 (P): HA 4.304 4.304 4.402 -0.098 RESID 13 (P): CA 59.600 59.600 62.810 -3.210 RESID 13 (P): CB 29.516 29.516 32.616 -3.100 RESID 14 (M): N 120.151 120.151 117.981 2.170 RESID 14 (M): HA 3.780 3.780 4.616 -0.836 RESID 14 (M): CA 55.822 55.822 55.958 -0.136 RESID 14 (M): CB 30.909 30.909 33.369 -2.460 RESID 15 (K): N 123.897 123.897 121.594 2.303 RESID 15 (K): HA 4.457 4.457 4.811 -0.354 RESID 15 (K): CA 51.407 51.407 55.382 -3.974 RESID 15 (K): CB 32.453 32.453 35.878 -3.425 RESID 16 (W): N 125.776 125.776 125.647 0.129 RESID 16 (W): HA 5.075 5.075 5.382 -0.307 RESID 16 (W): CA 53.652 53.652 56.398 -2.746 RESID 16 (W): CB 28.000 28.000 30.487 -2.487 RESID 17 (S): N 120.772 120.772 119.577 1.195 RESID 17 (S): HA 4.403 4.403 4.500 -0.098 RESID 17 (S): CA 56.167 56.167 58.894 -2.727 RESID 17 (S): CB 60.833 60.833 63.123 -2.290 RESID 18 (K): N 121.096 121.096 120.865 0.231 RESID 18 (K): HA 4.718 4.718 4.533 0.185 RESID 18 (K): CA 53.735 53.735 56.366 -2.631 RESID 18 (K): CB 32.917 32.917 35.402 -2.485 RESID 19 (V): N 116.358 116.358 119.747 -3.389 RESID 19 (V): HA 4.423 4.423 4.682 -0.259 RESID 19 (V): CA 55.230 55.230 58.156 -2.926 RESID 19 (V): CB 31.026 31.026 34.360 -3.334 RESID 20 (P): HA 4.303 4.303 4.637 -0.334 RESID 20 (P): CA 59.770 59.770 62.338 -2.568 RESID 20 (P): CB 29.553 29.553 32.875 -3.322 RESID 21 (S): N 118.882 118.882 119.109 -0.227 RESID 21 (S): HA 4.084 4.084 4.122 -0.038 RESID 21 (S): CA 57.657 57.657 60.681 -3.024 RESID 21 (S): CB 60.173 60.173 62.737 -2.564 RESID 22 (G): N 109.523 109.523 109.631 -0.108 RESID 22 (G): CA 42.404 42.404 45.258 -2.854 RESID 23 (L): N 123.003 123.003 122.812 0.191 RESID 23 (L): HA 4.034 4.034 4.489 -0.455 RESID 23 (L): CA 53.603 53.603 55.172 -1.569 RESID 23 (L): CB 40.071 40.071 42.311 -2.240 RESID 24 (K): N 129.004 129.004 126.037 2.967 RESID 24 (K): HA 4.510 4.510 4.442 0.068 RESID 24 (K): CA 53.237 53.237 55.735 -2.498 RESID 24 (K): CB 32.161 32.161 34.183 -2.022 RESID 25 (N): N 126.336 126.336 123.327 3.009 RESID 25 (N): HA 4.324 4.324 4.457 -0.133 RESID 25 (N): CA 51.620 51.620 54.330 -2.710 RESID 25 (N): CB 34.985 34.985 37.780 -2.795 RESID 26 (G): N 103.076 103.076 101.898 1.178 RESID 26 (G): CA 43.549 43.549 45.030 -1.481 RESID 27 (E): N 120.878 120.878 121.095 -0.217 RESID 27 (E): HA 5.202 5.202 5.051 0.151 RESID 27 (E): CA 51.233 51.233 55.263 -4.030 RESID 27 (E): CB 30.761 30.761 32.214 -1.453 RESID 28 (L): N 128.583 128.583 124.326 4.257 RESID 28 (L): HA 4.555 4.555 5.000 -0.445 RESID 28 (L): CA 50.324 50.324 53.957 -3.633 RESID 28 (L): CB 43.517 43.517 44.443 -0.926 RESID 29 (K): N 127.554 127.554 125.783 1.771 RESID 29 (K): HA 4.901 4.901 4.599 0.302 RESID 29 (K): CA 52.839 52.839 55.452 -2.613 RESID 29 (K): CB 29.523 29.523 32.903 -3.380 RESID 30 (V): N 127.915 127.915 123.998 3.917 RESID 30 (V): HA 4.184 4.184 4.512 -0.328 RESID 30 (V): CA 58.308 58.308 60.112 -1.804 RESID 30 (V): CB 32.270 32.270 35.700 -3.430 RESID 31 (E): N 125.151 125.151 124.743 0.408 RESID 31 (E): HA 4.361 4.361 4.457 -0.096 RESID 31 (E): CA 54.100 54.100 55.940 -1.840 RESID 31 (E): CB 27.703 27.703 30.779 -3.076 RESID 32 (A): N 126.271 126.271 120.457 5.814 RESID 32 (A): HA 4.016 4.016 4.228 -0.212 RESID 32 (A): CA 53.127 53.127 54.297 -1.170 RESID 32 (A): CB 15.266 15.266 18.324 -3.058 RESID 33 (E): N 113.076 113.076 116.938 -3.862 RESID 33 (E): HA 3.965 3.965 4.257 -0.292 RESID 33 (E): CA 55.985 55.985 56.719 -0.734 RESID 33 (E): CB 26.929 26.929 29.531 -2.602 RESID 34 (G): N 104.905 104.905 108.993 -4.088 RESID 34 (G): CA 40.707 40.707 45.372 -4.665 RESID 35 (G): N 105.946 105.946 108.000 -2.054 RESID 35 (G): CA 42.988 42.988 43.726 -0.738 RESID 36 (S): N 116.044 116.044 114.736 1.308 RESID 36 (S): HA 5.539 5.539 5.526 0.013 RESID 36 (S): CA 54.323 54.323 56.916 -2.593 RESID 36 (S): CB 62.808 62.808 65.631 -2.823 RESID 37 (S): N 119.501 119.501 115.215 4.286 RESID 37 (S): HA 4.712 4.712 4.747 -0.035 RESID 37 (S): CA 55.548 55.548 57.834 -2.286 RESID 37 (S): CB 63.943 63.943 65.924 -1.981 RESID 38 (L): N 125.962 125.962 122.438 3.524 RESID 38 (L): HA 5.253 5.253 5.040 0.213 RESID 38 (L): CA 51.782 51.782 54.374 -2.592 RESID 38 (L): CB 42.834 42.834 45.618 -2.784 RESID 39 (F): N 124.707 124.707 124.644 0.063 RESID 39 (F): HA 5.139 5.139 5.320 -0.181 RESID 39 (F): CA 52.131 52.131 55.825 -3.694 RESID 39 (F): CB 38.952 38.952 40.148 -1.196 RESID 40 (A): N 124.994 124.994 127.466 -2.472 RESID 40 (A): HA 5.635 5.635 5.173 0.462 RESID 40 (A): CA 48.301 48.301 50.190 -1.889 RESID 40 (A): CB 19.446 19.446 19.227 0.219 RESID 41 (C): N 125.757 125.757 124.563 1.194 RESID 41 (C): HA 4.146 4.146 4.235 -0.089 RESID 41 (C): CA 56.465 56.465 59.984 -3.519 RESID 41 (C): CB 25.973 25.973 27.732 -1.759 RESID 42 (K): N 129.019 129.019 127.171 1.848 RESID 42 (K): HA 4.260 4.260 4.274 -0.013 RESID 42 (K): CA 54.851 54.851 57.909 -3.058 RESID 42 (K): CB 32.107 32.107 33.040 -0.933 RESID 43 (N): N 113.240 113.240 114.558 -1.318 RESID 43 (N): HA 4.525 4.525 4.632 -0.107 RESID 43 (N): CA 50.235 50.235 52.663 -2.428 RESID 43 (N): CB 34.861 34.861 39.081 -4.220 RESID 44 (Y): N 119.335 119.335 118.266 1.069 RESID 44 (Y): HA 4.557 4.557 4.499 0.058 RESID 44 (Y): CA 55.718 55.718 57.960 -2.242 RESID 44 (Y): CB 37.372 37.372 41.866 -4.494 RESID 45 (K): N 120.676 120.676 120.957 -0.281 RESID 45 (K): HA 4.036 4.036 4.627 -0.591 RESID 45 (K): CA 54.538 54.538 56.111 -1.573 RESID 45 (K): CB 30.233 30.233 33.898 -3.666 RESID 46 (S): N 108.797 108.797 114.758 -5.961 RESID 46 (S): HA 4.388 4.388 4.850 -0.462 RESID 46 (S): CA 53.664 53.664 57.269 -3.605 RESID 46 (S): CB 61.810 61.810 63.394 -1.584 RESID 47 (F): N 117.325 117.325 120.516 -3.191 RESID 47 (F): HA 4.642 4.642 5.298 -0.656 RESID 47 (F): CA 53.617 53.617 56.999 -3.382 RESID 47 (F): CB 37.101 37.101 42.123 -5.022 RESID 48 (W): N 117.090 117.090 117.069 0.021 RESID 48 (W): HA 5.235 5.235 5.296 -0.061 RESID 48 (W): CA 53.492 53.492 54.928 -1.436 RESID 48 (W): CB 29.895 29.895 31.404 -1.508 RESID 49 (I): N 119.682 119.682 120.640 -0.958 RESID 49 (I): HA 4.031 4.031 4.146 -0.115 RESID 49 (I): CA 60.473 60.473 61.932 -1.459 RESID 49 (I): CB 36.436 36.436 36.280 0.156 RESID 50 (S): N 124.071 124.071 122.979 1.092 RESID 50 (S): HA 4.708 4.708 4.837 -0.129 RESID 50 (S): CA 56.110 56.110 58.211 -2.101 RESID 50 (S): CB 63.816 63.816 64.417 -0.601 RESID 51 (S): N 111.253 111.253 114.985 -3.732 RESID 51 (S): HA 4.557 4.557 4.664 -0.107 RESID 51 (S): CA 55.564 55.564 57.344 -1.780 RESID 51 (S): CB 62.821 62.821 66.394 -3.573 RESID 52 (V): N 121.147 121.147 120.817 0.330 RESID 52 (V): HA 4.731 4.731 4.868 -0.137 RESID 52 (V): CA 59.126 59.126 59.617 -0.491 RESID 52 (V): CB 32.500 32.500 35.331 -2.831 RESID 53 (K): N 126.128 126.128 123.042 3.086 RESID 53 (K): HA 5.007 5.007 4.762 0.245 RESID 53 (K): CA 51.723 51.723 54.596 -2.873 RESID 53 (K): CB 33.772 33.772 36.020 -2.248 RESID 54 (E): N 124.160 124.160 118.896 5.264 RESID 54 (E): HA 4.758 4.758 3.579 1.179 RESID 54 (E): CA 53.259 53.259 56.219 -2.960 RESID 54 (E): CB 31.059 31.059 30.859 0.200 RESID 55 (E): N 127.218 127.218 118.634 8.584 RESID 55 (E): HA 3.908 3.908 4.479 -0.571 RESID 55 (E): CA 54.546 54.546 56.527 -1.981 RESID 55 (E): CB 25.294 25.294 32.030 -6.736 RESID 56 (G): N 104.894 104.894 107.951 -3.057 RESID 56 (G): CA 42.881 42.881 45.429 -2.548 RESID 57 (K): N 120.444 120.444 118.328 2.116 RESID 57 (K): HA 4.564 4.564 4.788 -0.224 RESID 57 (K): CA 51.959 51.959 54.321 -2.361 RESID 57 (K): CB 32.188 32.188 34.111 -1.923 RESID 58 (F): N 121.824 121.824 119.851 1.973 RESID 58 (F): HA 4.771 4.771 5.046 -0.275 RESID 58 (F): CA 56.165 56.165 56.807 -0.642 RESID 58 (F): CB 36.902 36.902 39.983 -3.081 RESID 59 (K): N 123.205 123.205 121.795 1.410 RESID 59 (K): HA 4.451 4.451 4.719 -0.268 RESID 59 (K): CA 50.985 50.985 54.772 -3.787 RESID 59 (K): CB 29.791 29.791 34.028 -4.237 RESID 60 (E): N 122.647 122.647 120.129 2.518 RESID 60 (E): HA 4.260 4.260 4.386 -0.126 RESID 60 (E): CA 53.906 53.906 56.370 -2.465 RESID 60 (E): CB 27.663 27.663 30.692 -3.029 RESID 61 (N): N 119.907 119.907 118.395 1.512 RESID 61 (N): HA 4.845 4.845 4.830 0.015 RESID 61 (N): CA 50.752 50.752 52.928 -2.176 RESID 61 (N): CB 36.023 36.023 39.853 -3.830 RESID 62 (T): N 113.271 113.271 114.635 -1.364 RESID 62 (T): HA 4.308 4.308 4.466 -0.158 RESID 62 (T): CA 59.310 59.310 62.376 -3.066 RESID 62 (T): CB 66.813 66.813 69.802 -2.989 RESID 63 (S): N 116.521 116.521 114.942 1.579 RESID 63 (S): HA 4.650 4.650 4.471 0.179 RESID 63 (S): CA 54.094 54.094 57.938 -3.844 RESID 63 (S): CB 61.617 61.617 64.106 -2.489 RESID 64 (Y): N 120.183 120.183 121.159 -0.976 RESID 64 (Y): HA 4.838 4.838 4.739 0.099 RESID 64 (Y): CA 56.403 56.403 58.596 -2.193 RESID 64 (Y): CB 36.569 36.569 39.216 -2.647 RESID 65 (K): N 115.195 115.195 113.345 1.850 RESID 65 (K): HA 4.721 4.721 4.709 0.012 RESID 65 (K): CA 52.706 52.706 56.421 -3.715 RESID 65 (K): CB 31.820 31.820 34.673 -2.853 RESID 66 (E): N 117.231 117.231 120.156 -2.925 RESID 66 (E): HA 5.213 5.213 5.018 0.195 RESID 66 (E): CA 52.613 52.613 55.368 -2.756 RESID 66 (E): CB 30.793 30.793 33.658 -2.865 RESID 67 (F): N 121.532 121.532 123.465 -1.933 RESID 67 (F): HA 4.430 4.430 4.826 -0.396 RESID 67 (F): CA 56.269 56.269 56.905 -0.636 RESID 67 (F): CB 40.275 40.275 42.152 -1.877 RESID 68 (D): N 128.157 128.157 127.376 0.781 RESID 68 (D): HA 4.428 4.428 4.532 -0.104 RESID 68 (D): CA 49.556 49.556 52.879 -3.323 RESID 68 (D): CB 38.424 38.424 39.572 -1.148 RESID 69 (G): N 114.151 114.151 109.398 4.753 RESID 69 (G): CA 40.899 40.899 44.143 -3.244 RESID 70 (G): N 113.714 113.714 109.892 3.822 RESID 70 (G): CA 43.994 43.994 45.247 -1.253 RESID 71 (W): N 117.823 117.823 120.041 -2.218 RESID 71 (W): HA 4.808 4.808 4.888 -0.080 RESID 71 (W): CA 52.777 52.777 56.065 -3.288 RESID 71 (W): CB 25.645 25.645 30.187 -4.542 RESID 72 (Y): N 114.204 114.204 119.963 -5.759 RESID 72 (Y): HA 5.125 5.125 4.916 0.209 RESID 72 (Y): CA 51.435 51.435 56.921 -5.486 RESID 72 (Y): CB 38.620 38.620 41.035 -2.414 RESID 73 (L): N 121.469 121.469 124.727 -3.258 RESID 73 (L): HA 4.767 4.767 5.063 -0.296 RESID 73 (L): CA 51.332 51.332 53.287 -1.955 RESID 73 (L): CB 43.403 43.403 46.959 -3.556 RESID 74 (V): N 124.558 124.558 125.236 -0.678 RESID 74 (V): HA 4.783 4.783 4.747 0.036 RESID 74 (V): CA 57.812 57.812 60.826 -3.014 RESID 74 (V): CB 31.820 31.820 35.140 -3.320 RESID 75 (K): N 125.824 125.824 125.336 0.488 RESID 75 (K): HA 5.110 5.110 5.179 -0.069 RESID 75 (K): CA 52.804 52.804 55.535 -2.732 RESID 75 (K): CB 34.575 34.575 37.172 -2.597 RESID 76 (I): N 124.647 124.647 124.938 -0.291 RESID 76 (I): HA 5.078 5.078 4.510 0.568 RESID 76 (I): CA 57.367 57.367 60.629 -3.261 RESID 76 (I): CB 37.593 37.593 39.311 -1.718 RESID 77 (E): N 128.081 128.081 128.680 -0.599 RESID 77 (E): HA 4.444 4.444 4.571 -0.127 RESID 77 (E): CA 52.471 52.471 55.269 -2.798 RESID 77 (E): CB 29.914 29.914 30.516 -0.602 RESID 78 (D): N 126.158 126.158 124.080 2.078 RESID 78 (D): HA 4.100 4.100 4.107 -0.007 RESID 78 (D): CA 54.063 54.063 57.787 -3.724 RESID 78 (D): CB 36.738 36.738 39.839 -3.101 RESID 79 (N): N 118.653 118.653 117.554 1.099 RESID 79 (N): HA 4.646 4.646 4.845 -0.199 RESID 79 (N): CA 51.209 51.209 53.430 -2.221 RESID 79 (N): CB 35.350 35.350 41.045 -5.695 RESID 80 (E): N 120.378 120.378 122.754 -2.376 RESID 80 (E): HA 5.509 5.509 5.086 0.423 RESID 80 (E): CA 52.860 52.860 55.418 -2.558 RESID 80 (E): CB 29.673 29.673 29.784 -0.111 RESID 81 (L): N 125.771 125.771 128.408 -2.637 RESID 81 (L): HA 4.966 4.966 5.071 -0.105 RESID 81 (L): CA 51.014 51.014 54.782 -3.768 RESID 81 (L): CB 42.550 42.550 43.387 -0.837 RESID 82 (K): N 128.076 128.076 126.618 1.458 RESID 82 (K): HA 5.245 5.245 5.484 -0.239 RESID 82 (K): CA 52.332 52.332 54.907 -2.575 RESID 82 (K): CB 32.179 32.179 36.241 -4.062 RESID 83 (V): N 124.216 124.216 116.725 7.491 RESID 83 (V): HA 4.908 4.908 5.082 -0.174 RESID 83 (V): CA 58.380 58.380 58.644 -0.264 RESID 83 (V): CB 32.168 32.168 35.202 -3.034 RESID 84 (I): N 129.084 129.084 121.920 7.164 RESID 84 (I): HA 4.530 4.530 4.644 -0.114 RESID 84 (I): CA 58.406 58.406 59.976 -1.570 RESID 84 (I): CB 38.166 38.166 41.036 -2.870 RESID 85 (I): N 127.360 127.360 126.735 0.625 RESID 85 (I): HA 4.585 4.585 4.527 0.058 RESID 85 (I): CA 58.460 58.460 59.692 -1.232 RESID 85 (I): CB 38.498 38.498 39.747 -1.249 RESID 86 (N): N 128.337 128.337 122.082 6.255 RESID 86 (N): HA 4.766 4.766 5.115 -0.349 RESID 86 (N): CA 50.182 50.182 51.639 -1.456 RESID 86 (N): CB 36.891 36.891 41.244 -4.353 RESID 87 (R): N 119.368 119.368 120.255 -0.887 RESID 87 (R): HA 3.991 3.991 4.340 -0.349 RESID 87 (R): CA 54.198 54.198 56.292 -2.094 RESID 87 (R): CB 28.403 28.403 30.380 -1.977 RESID 88 (N): N 125.082 125.082 125.446 -0.364 RESID 88 (N): HA 4.725 4.725 4.483 0.242 RESID 88 (N): CA 49.103 49.103 53.335 -4.232 RESID 88 (N): CB 34.757 34.757 38.502 -3.744 RESID 89 (E): N 125.309 125.309 122.782 2.527 RESID 89 (E): HA 4.358 4.358 4.206 0.152 RESID 89 (E): CA 53.013 53.013 57.264 -4.251 RESID 89 (E): CB 27.084 27.084 29.568 -2.484 RESID 90 (T): N 112.516 112.516 111.197 1.319 RESID 90 (T): HA 4.534 4.534 4.562 -0.028 RESID 90 (T): CA 58.161 58.161 59.430 -1.269 RESID 90 (T): CB 68.409 68.409 71.829 -3.420 RESID 91 (N): N 116.717 116.717 119.144 -2.427 RESID 91 (N): HA 4.707 4.707 4.999 -0.292 RESID 91 (N): CA 49.796 49.796 52.998 -3.202 RESID 91 (N): CB 35.474 35.474 38.194 -2.720 RESID 92 (A): N 122.025 122.025 123.062 -1.037 RESID 92 (A): HA 4.636 4.636 4.682 -0.046 RESID 92 (A): CA 48.049 48.049 50.749 -2.700 RESID 92 (A): CB 19.716 19.716 21.424 -1.708 RESID 93 (S): N 115.895 115.895 118.524 -2.629 RESID 93 (S): HA 4.536 4.536 4.413 0.123 RESID 93 (S): CA 54.865 54.865 58.756 -3.891 RESID 93 (S): CB 61.292 61.292 64.048 -2.756 RESID 94 (R): N 119.529 119.529 118.439 1.090 RESID 94 (R): HA 4.914 4.914 4.772 0.142 RESID 94 (R): CA 52.096 52.096 54.468 -2.372 RESID 94 (R): CB 29.512 29.512 33.302 -3.790 RESID 95 (S): N 114.542 114.542 114.120 0.422 RESID 95 (S): HA 5.926 5.926 5.148 0.778 RESID 95 (S): CA 54.219 54.219 56.973 -2.754 RESID 95 (S): CB 65.271 65.271 66.077 -0.806 RESID 96 (F): N 117.183 117.183 120.497 -3.314 RESID 96 (F): HA 5.338 5.338 5.042 0.296 RESID 96 (F): CA 54.480 54.480 57.383 -2.903 RESID 96 (F): CB 38.868 38.868 41.705 -2.837 RESID 97 (T): N 115.263 115.263 116.027 -0.764 RESID 97 (T): HA 5.250 5.250 5.290 -0.040 RESID 97 (T): CA 58.178 58.178 61.484 -3.306 RESID 97 (T): CB 69.068 69.068 72.251 -3.183 RESID 98 (V): N 125.442 125.442 123.254 2.188 RESID 98 (V): HA 4.857 4.857 4.616 0.241 RESID 98 (V): CA 57.409 57.409 60.782 -3.373 RESID 98 (V): CB 32.929 32.929 34.821 -1.892 RESID 99 (C): N 127.111 127.111 125.469 1.642 RESID 99 (C): HA 5.346 5.346 4.607 0.739 RESID 99 (C): CA 53.951 53.951 57.630 -3.679 RESID 99 (C): CB 25.942 25.942 30.116 -4.174 RESID 100 (V): N 120.146 120.146 118.950 1.196 RESID 100 (V): HA 5.383 5.383 5.236 0.147 RESID 100 (V): CA 55.713 55.713 59.123 -3.410 RESID 100 (V): CB 32.643 32.643 35.966 -3.323 RESID 101 (E): N 118.807 118.807 118.821 -0.014 RESID 101 (E): HA 4.752 4.752 4.767 -0.015 RESID 101 (E): CA 51.435 51.435 53.786 -2.352 RESID 101 (E): CB 31.721 31.721 33.183 -1.462 RESID 102 (A): N 124.088 124.088 123.807 0.281 RESID 102 (A): HA 3.857 3.857 4.746 -0.889 RESID 102 (A): CA 47.878 47.878 50.617 -2.739 RESID 102 (A): CB 18.025 18.025 18.840 -0.815 RESID 103 (G): N 111.186 111.186 111.836 -0.650 RESID 103 (G): CA 44.643 44.643 46.681 -2.038 RESID 104 (N): N 123.092 123.092 120.592 2.500 RESID 104 (N): HA 4.672 4.672 4.738 -0.066 RESID 104 (N): CA 50.696 50.696 52.697 -2.001 RESID 104 (N): CB 36.407 36.407 40.542 -4.136 RESID 105 (A): N 122.653 122.653 119.997 2.656 RESID 105 (A): HA 4.431 4.431 4.366 0.065 RESID 105 (A): CA 48.668 48.668 51.512 -2.844 RESID 105 (A): CB 18.936 18.936 20.994 -2.058 RESID 106 (F): N 116.011 116.011 116.885 -0.874 RESID 106 (F): HA 5.417 5.417 4.911 0.506 RESID 106 (F): CA 53.558 53.558 57.298 -3.740 RESID 106 (F): CB 40.484 40.484 43.595 -3.111 RESID 107 (D): N 121.992 121.992 121.455 0.537 RESID 107 (D): HA 4.594 4.594 4.772 -0.178 RESID 107 (D): CA 50.524 50.524 54.255 -3.731 RESID 107 (D): CB 43.091 43.091 43.835 -0.744 RESID 108 (E): N 119.354 119.354 120.418 -1.064 RESID 108 (E): HA 5.009 5.009 4.173 0.836 RESID 108 (E): CA 51.988 51.988 54.486 -2.498 RESID 108 (E): CB 31.317 31.317 31.861 -0.544 RESID 109 (F): N 122.098 122.098 120.126 1.972 RESID 109 (F): HA 4.958 4.958 4.735 0.223 RESID 109 (F): CA 52.787 52.787 56.176 -3.389 RESID 109 (F): CB 40.443 40.443 42.181 -1.738 RESID 110 (K): N 124.500 124.500 123.680 0.820 RESID 110 (K): HA 4.692 4.692 4.889 -0.197 RESID 110 (K): CA 51.891 51.891 55.115 -3.224 RESID 110 (K): CB 33.012 33.012 32.748 0.264 RESID 111 (F): N 125.010 125.010 124.261 0.749 RESID 111 (F): HA 4.754 4.754 5.013 -0.259 RESID 111 (F): CA 58.184 58.184 57.430 0.754 RESID 111 (F): CB 38.380 38.380 39.967 -1.587 RESID 112 (V): N 122.957 122.957 118.451 4.506 RESID 112 (V): HA 4.440 4.440 4.859 -0.419 RESID 112 (V): CA 58.256 58.256 59.671 -1.415 RESID 112 (V): CB 31.093 31.093 35.351 -4.258 RESID 113 (Q): N 130.864 130.864 124.115 6.749 RESID 113 (Q): HA 5.319 5.319 5.192 0.127 RESID 113 (Q): CA 51.119 51.119 53.697 -2.579 RESID 113 (Q): CB 28.164 28.164 33.357 -5.193 RESID 114 (D): N 126.272 126.272 124.158 2.114 RESID 114 (D): HA 4.327 4.327 4.735 -0.408 RESID 114 (D): CA 51.773 51.773 54.043 -2.270 RESID 114 (D): CB 39.855 39.855 43.599 -3.744 RESID 115 (A): N 120.134 120.134 121.146 -1.012 RESID 115 (A): HA 3.699 3.699 4.343 -0.644 RESID 115 (A): CA 48.901 48.901 52.048 -3.147 RESID 115 (A): CB 17.751 17.751 19.952 -2.201 RESID 116 (A): N 121.377 121.377 123.729 -2.352 RESID 116 (A): HA 3.953 3.953 4.353 -0.400 RESID 116 (A): CA 49.988 49.988 51.869 -1.881 RESID 116 (A): CB 16.200 16.200 19.479 -3.279 RESID 117 (K): N 121.536 121.536 125.395 -3.859 RESID 117 (K): HA 4.139 4.139 4.373 -0.234 RESID 117 (K): CA 53.646 53.646 55.418 -1.772 RESID 117 (K): CB 30.579 30.579 31.202 -0.623 N HA C CA CB H RESID 6 (D): 2.118 -0.199 ----- -1.942 -2.376 ----- RESID 7 (P): ----- -0.058 ----- -3.012 -2.626 ----- RESID 8 (D): -0.359 -0.272 ----- -2.389 -2.198 ----- RESID 9 (G): 0.626 ----- ----- -2.412 ----- ----- RESID 10 (L): 3.060 -0.738 ----- -0.660 -3.754 ----- RESID 11 (A): 2.407 -0.253 ----- -2.632 -2.399 ----- RESID 12 (D): -2.322 -0.145 ----- -2.302 -4.342 ----- RESID 13 (P): ----- -0.098 ----- -3.210 -3.100 ----- RESID 14 (M): 2.170 -0.836 ----- -0.136 -2.460 ----- RESID 15 (K): 2.303 -0.354 ----- -3.974 -3.425 ----- RESID 16 (W): 0.129 -0.307 ----- -2.746 -2.487 ----- RESID 17 (S): 1.195 -0.098 ----- -2.727 -2.290 ----- RESID 18 (K): 0.231 0.185 ----- -2.631 -2.485 ----- RESID 19 (V): -3.389 -0.259 ----- -2.926 -3.334 ----- RESID 20 (P): ----- -0.334 ----- -2.568 -3.322 ----- RESID 21 (S): -0.227 -0.038 ----- -3.024 -2.564 ----- RESID 22 (G): -0.108 ----- ----- -2.854 ----- ----- RESID 23 (L): 0.191 -0.455 ----- -1.569 -2.240 ----- RESID 24 (K): 2.967 0.068 ----- -2.498 -2.022 ----- RESID 25 (N): 3.009 -0.133 ----- -2.710 -2.795 ----- RESID 26 (G): 1.178 ----- ----- -1.481 ----- ----- RESID 27 (E): -0.217 0.151 ----- -4.030 -1.453 ----- RESID 28 (L): 4.257 -0.445 ----- -3.633 -0.926 ----- RESID 29 (K): 1.771 0.302 ----- -2.613 -3.380 ----- RESID 30 (V): 3.917 -0.328 ----- -1.804 -3.430 ----- RESID 31 (E): 0.408 -0.096 ----- -1.840 -3.076 ----- RESID 32 (A): 5.814 -0.212 ----- -1.170 -3.058 ----- RESID 33 (E): -3.862 -0.292 ----- -0.734 -2.602 ----- RESID 34 (G): -4.088 ----- ----- -4.665 ----- ----- RESID 35 (G): -2.054 ----- ----- -0.738 ----- ----- RESID 36 (S): 1.308 0.013 ----- -2.593 -2.823 ----- RESID 37 (S): 4.286 -0.035 ----- -2.286 -1.981 ----- RESID 38 (L): 3.524 0.213 ----- -2.592 -2.784 ----- RESID 39 (F): 0.063 -0.181 ----- -3.694 -1.196 ----- RESID 40 (A): -2.472 0.462 ----- -1.889 0.219 ----- RESID 41 (C): 1.194 -0.089 ----- -3.519 -1.759 ----- RESID 42 (K): 1.848 -0.013 ----- -3.058 -0.933 ----- RESID 43 (N): -1.318 -0.107 ----- -2.428 -4.220 ----- RESID 44 (Y): 1.069 0.058 ----- -2.242 -4.494 ----- RESID 45 (K): -0.281 -0.591 ----- -1.573 -3.666 ----- RESID 46 (S): -5.961 -0.462 ----- -3.605 -1.584 ----- RESID 47 (F): -3.191 -0.656 ----- -3.382 -5.022 ----- RESID 48 (W): 0.021 -0.061 ----- -1.436 -1.508 ----- RESID 49 (I): -0.958 -0.115 ----- -1.459 0.156 ----- RESID 50 (S): 1.092 -0.129 ----- -2.101 -0.601 ----- RESID 51 (S): -3.732 -0.107 ----- -1.780 -3.573 ----- RESID 52 (V): 0.330 -0.137 ----- -0.491 -2.831 ----- RESID 53 (K): 3.086 0.245 ----- -2.873 -2.248 ----- RESID 54 (E): 5.264 1.179 ----- -2.960 0.200 ----- RESID 55 (E): 8.584 -0.571 ----- -1.981 -6.736 ----- RESID 56 (G): -3.057 ----- ----- -2.548 ----- ----- RESID 57 (K): 2.116 -0.224 ----- -2.361 -1.923 ----- RESID 58 (F): 1.973 -0.275 ----- -0.642 -3.081 ----- RESID 59 (K): 1.410 -0.268 ----- -3.787 -4.237 ----- RESID 60 (E): 2.518 -0.126 ----- -2.465 -3.029 ----- RESID 61 (N): 1.512 0.015 ----- -2.176 -3.830 ----- RESID 62 (T): -1.364 -0.158 ----- -3.066 -2.989 ----- RESID 63 (S): 1.579 0.179 ----- -3.844 -2.489 ----- RESID 64 (Y): -0.976 0.099 ----- -2.193 -2.647 ----- RESID 65 (K): 1.850 0.012 ----- -3.715 -2.853 ----- RESID 66 (E): -2.925 0.195 ----- -2.756 -2.865 ----- RESID 67 (F): -1.933 -0.396 ----- -0.636 -1.877 ----- RESID 68 (D): 0.781 -0.104 ----- -3.323 -1.148 ----- RESID 69 (G): 4.753 ----- ----- -3.244 ----- ----- RESID 70 (G): 3.822 ----- ----- -1.253 ----- ----- RESID 71 (W): -2.218 -0.080 ----- -3.288 -4.542 ----- RESID 72 (Y): -5.759 0.209 ----- -5.486 -2.414 ----- RESID 73 (L): -3.258 -0.296 ----- -1.955 -3.556 ----- RESID 74 (V): -0.678 0.036 ----- -3.014 -3.320 ----- RESID 75 (K): 0.488 -0.069 ----- -2.732 -2.597 ----- RESID 76 (I): -0.291 0.568 ----- -3.261 -1.718 ----- RESID 77 (E): -0.599 -0.127 ----- -2.798 -0.602 ----- RESID 78 (D): 2.078 -0.007 ----- -3.724 -3.101 ----- RESID 79 (N): 1.099 -0.199 ----- -2.221 -5.695 ----- RESID 80 (E): -2.376 0.423 ----- -2.558 -0.111 ----- RESID 81 (L): -2.637 -0.105 ----- -3.768 -0.837 ----- RESID 82 (K): 1.458 -0.239 ----- -2.575 -4.062 ----- RESID 83 (V): 7.491 -0.174 ----- -0.264 -3.034 ----- RESID 84 (I): 7.164 -0.114 ----- -1.570 -2.870 ----- RESID 85 (I): 0.625 0.058 ----- -1.232 -1.249 ----- RESID 86 (N): 6.255 -0.349 ----- -1.456 -4.353 ----- RESID 87 (R): -0.887 -0.349 ----- -2.094 -1.977 ----- RESID 88 (N): -0.364 0.242 ----- -4.232 -3.744 ----- RESID 89 (E): 2.527 0.152 ----- -4.251 -2.484 ----- RESID 90 (T): 1.319 -0.028 ----- -1.269 -3.420 ----- RESID 91 (N): -2.427 -0.292 ----- -3.202 -2.720 ----- RESID 92 (A): -1.037 -0.046 ----- -2.700 -1.708 ----- RESID 93 (S): -2.629 0.123 ----- -3.891 -2.756 ----- RESID 94 (R): 1.090 0.142 ----- -2.372 -3.790 ----- RESID 95 (S): 0.422 0.778 ----- -2.754 -0.806 ----- RESID 96 (F): -3.314 0.296 ----- -2.903 -2.837 ----- RESID 97 (T): -0.764 -0.040 ----- -3.306 -3.183 ----- RESID 98 (V): 2.188 0.241 ----- -3.373 -1.892 ----- RESID 99 (C): 1.642 0.739 ----- -3.679 -4.174 ----- RESID 100 (V): 1.196 0.147 ----- -3.410 -3.323 ----- RESID 101 (E): -0.014 -0.015 ----- -2.352 -1.462 ----- RESID 102 (A): 0.281 -0.889 ----- -2.739 -0.815 ----- RESID 103 (G): -0.650 ----- ----- -2.038 ----- ----- RESID 104 (N): 2.500 -0.066 ----- -2.001 -4.136 ----- RESID 105 (A): 2.656 0.065 ----- -2.844 -2.058 ----- RESID 106 (F): -0.874 0.506 ----- -3.740 -3.111 ----- RESID 107 (D): 0.537 -0.178 ----- -3.731 -0.744 ----- RESID 108 (E): -1.064 0.836 ----- -2.498 -0.544 ----- RESID 109 (F): 1.972 0.223 ----- -3.389 -1.738 ----- RESID 110 (K): 0.820 -0.197 ----- -3.224 0.264 ----- RESID 111 (F): 0.749 -0.259 ----- 0.754 -1.587 ----- RESID 112 (V): 4.506 -0.419 ----- -1.415 -4.258 ----- RESID 113 (Q): 6.749 0.127 ----- -2.579 -5.193 ----- RESID 114 (D): 2.114 -0.408 ----- -2.270 -3.744 ----- RESID 115 (A): -1.012 -0.644 ----- -3.147 -2.201 ----- RESID 116 (A): -2.352 -0.400 ----- -1.881 -3.279 ----- RESID 117 (K): -3.859 -0.234 ----- -1.772 -0.623 ----- DATA CS_STAT_INFO N RMS: 2.799 ppm Count: 110 Average Difference: -0.594 +/- 2.747 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 112 Average Difference: 0.091 +/- 0.412 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.738 ppm Count: 113 Average Difference: 2.542 +/- 1.021 ppm DATA CS_STAT_INFO CB RMS: 2.891 ppm Count: 104 Average Difference: 2.579 +/- 1.313 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.267 116.267 119.030 -2.763 RESID 5 (S): HA 4.349 4.349 4.622 -0.273 RESID 5 (S): CA 55.478 55.478 57.666 -2.188 RESID 5 (S): CB 61.191 61.191 64.565 -3.374 RESID 6 (D): N 123.039 123.039 122.007 1.032 RESID 6 (D): HA 4.827 4.827 5.026 -0.199 RESID 6 (D): CA 49.671 49.671 51.624 -1.953 RESID 6 (D): CB 38.656 38.656 41.265 -2.609 RESID 7 (P): HA 4.317 4.317 4.477 -0.160 RESID 7 (P): CA 61.147 61.147 63.811 -2.664 RESID 7 (P): CB 29.478 29.478 32.018 -2.540 RESID 8 (D): N 119.159 119.159 118.727 0.432 RESID 8 (D): HA 4.565 4.565 4.701 -0.136 RESID 8 (D): CA 51.860 51.860 54.350 -2.490 RESID 8 (D): CB 38.725 38.725 41.309 -2.584 RESID 9 (G): N 108.837 108.837 110.136 -1.299 RESID 9 (G): CA 43.136 43.136 45.034 -1.898 RESID 10 (L): N 121.571 121.571 118.723 2.848 RESID 10 (L): HA 4.267 4.267 4.942 -0.675 RESID 10 (L): CA 52.391 52.391 53.712 -1.321 RESID 10 (L): CB 39.863 39.863 43.986 -4.123 RESID 11 (A): N 125.169 125.169 122.111 3.058 RESID 11 (A): HA 4.336 4.336 4.601 -0.266 RESID 11 (A): CA 48.984 48.984 51.364 -2.381 RESID 11 (A): CB 17.182 17.182 20.230 -3.048 RESID 12 (D): N 122.672 122.672 120.430 2.242 RESID 12 (D): HA 4.736 4.736 5.012 -0.276 RESID 12 (D): CA 49.702 49.702 51.829 -2.127 RESID 12 (D): CB 37.831 37.831 43.205 -5.374 RESID 13 (P): HA 4.304 4.304 4.413 -0.109 RESID 13 (P): CA 59.600 59.600 62.693 -3.093 RESID 13 (P): CB 29.516 29.516 32.660 -3.144 RESID 14 (M): N 120.151 120.151 120.231 -0.080 RESID 14 (M): HA 3.780 3.780 4.449 -0.669 RESID 14 (M): CA 55.822 55.822 56.121 -0.299 RESID 14 (M): CB 30.909 30.909 32.682 -1.774 RESID 15 (K): N 123.897 123.897 124.575 -0.678 RESID 15 (K): HA 4.457 4.457 4.537 -0.080 RESID 15 (K): CA 51.407 51.407 54.976 -3.569 RESID 15 (K): CB 32.453 32.453 33.178 -0.725 RESID 16 (W): N 125.776 125.776 126.229 -0.453 RESID 16 (W): HA 5.075 5.075 4.838 0.237 RESID 16 (W): CA 53.652 53.652 57.538 -3.886 RESID 16 (W): CB 28.000 28.000 30.333 -2.333 RESID 17 (S): N 120.772 120.772 115.564 5.208 RESID 17 (S): HA 4.403 4.403 4.702 -0.299 RESID 17 (S): CA 56.167 56.167 58.010 -1.843 RESID 17 (S): CB 60.833 60.833 63.637 -2.804 RESID 18 (K): N 121.096 121.096 120.808 0.288 RESID 18 (K): HA 4.718 4.718 4.523 0.195 RESID 18 (K): CA 53.735 53.735 56.932 -3.197 RESID 18 (K): CB 32.917 32.917 34.450 -1.532 RESID 19 (V): N 116.358 116.358 119.248 -2.890 RESID 19 (V): HA 4.423 4.423 5.100 -0.677 RESID 19 (V): CA 55.230 55.230 58.370 -3.140 RESID 19 (V): CB 31.026 31.026 34.599 -3.573 RESID 20 (P): HA 4.303 4.303 4.461 -0.158 RESID 20 (P): CA 59.770 59.770 62.631 -2.861 RESID 20 (P): CB 29.553 29.553 32.477 -2.924 RESID 21 (S): N 118.882 118.882 114.139 4.743 RESID 21 (S): HA 4.084 4.084 4.554 -0.470 RESID 21 (S): CA 57.657 57.657 58.974 -1.317 RESID 21 (S): CB 60.173 60.173 63.732 -3.559 RESID 22 (G): N 109.523 109.523 111.564 -2.041 RESID 22 (G): CA 42.404 42.404 44.839 -2.435 RESID 23 (L): N 123.003 123.003 121.786 1.217 RESID 23 (L): HA 4.034 4.034 4.280 -0.246 RESID 23 (L): CA 53.603 53.603 55.617 -2.014 RESID 23 (L): CB 40.071 40.071 42.552 -2.481 RESID 24 (K): N 129.004 129.004 127.747 1.257 RESID 24 (K): HA 4.510 4.510 4.485 0.025 RESID 24 (K): CA 53.237 53.237 55.201 -1.964 RESID 24 (K): CB 32.161 32.161 33.431 -1.270 RESID 25 (N): N 126.336 126.336 122.968 3.368 RESID 25 (N): HA 4.324 4.324 4.441 -0.117 RESID 25 (N): CA 51.620 51.620 54.016 -2.396 RESID 25 (N): CB 34.985 34.985 38.118 -3.133 RESID 26 (G): N 103.076 103.076 101.954 1.122 RESID 26 (G): CA 43.549 43.549 44.846 -1.297 RESID 27 (E): N 120.878 120.878 123.051 -2.173 RESID 27 (E): HA 5.202 5.202 4.618 0.584 RESID 27 (E): CA 51.233 51.233 55.814 -4.581 RESID 27 (E): CB 30.761 30.761 31.221 -0.460 RESID 28 (L): N 128.583 128.583 126.168 2.415 RESID 28 (L): HA 4.555 4.555 4.706 -0.151 RESID 28 (L): CA 50.324 50.324 53.658 -3.334 RESID 28 (L): CB 43.517 43.517 45.562 -2.045 RESID 29 (K): N 127.554 127.554 121.032 6.522 RESID 29 (K): HA 4.901 4.901 5.405 -0.504 RESID 29 (K): CA 52.839 52.839 54.718 -1.879 RESID 29 (K): CB 29.523 29.523 36.129 -6.606 RESID 30 (V): N 127.915 127.915 116.949 10.966 RESID 30 (V): HA 4.184 4.184 4.693 -0.509 RESID 30 (V): CA 58.308 58.308 59.697 -1.389 RESID 30 (V): CB 32.270 32.270 35.653 -3.383 RESID 31 (E): N 125.151 125.151 121.470 3.681 RESID 31 (E): HA 4.361 4.361 4.674 -0.313 RESID 31 (E): CA 54.100 54.100 55.040 -0.940 RESID 31 (E): CB 27.703 27.703 30.884 -3.181 RESID 32 (A): N 126.271 126.271 119.866 6.405 RESID 32 (A): HA 4.016 4.016 4.346 -0.330 RESID 32 (A): CA 53.127 53.127 54.026 -0.899 RESID 32 (A): CB 15.266 15.266 18.309 -3.043 RESID 33 (E): N 113.076 113.076 116.383 -3.307 RESID 33 (E): HA 3.965 3.965 4.330 -0.365 RESID 33 (E): CA 55.985 55.985 56.672 -0.688 RESID 33 (E): CB 26.929 26.929 29.863 -2.934 RESID 34 (G): N 104.905 104.905 108.051 -3.146 RESID 34 (G): CA 40.707 40.707 44.942 -4.235 RESID 35 (G): N 105.946 105.946 105.650 0.296 RESID 35 (G): CA 42.988 42.988 44.380 -1.391 RESID 36 (S): N 116.044 116.044 114.680 1.364 RESID 36 (S): HA 5.539 5.539 5.479 0.060 RESID 36 (S): CA 54.323 54.323 57.158 -2.835 RESID 36 (S): CB 62.808 62.808 65.911 -3.103 RESID 37 (S): N 119.501 119.501 114.835 4.666 RESID 37 (S): HA 4.712 4.712 4.620 0.092 RESID 37 (S): CA 55.548 55.548 57.307 -1.759 RESID 37 (S): CB 63.943 63.943 66.186 -2.243 RESID 38 (L): N 125.962 125.962 121.013 4.949 RESID 38 (L): HA 5.253 5.253 4.895 0.358 RESID 38 (L): CA 51.782 51.782 54.778 -2.996 RESID 38 (L): CB 42.834 42.834 45.834 -3.000 RESID 39 (F): N 124.707 124.707 124.006 0.701 RESID 39 (F): HA 5.139 5.139 5.315 -0.176 RESID 39 (F): CA 52.131 52.131 55.624 -3.493 RESID 39 (F): CB 38.952 38.952 40.228 -1.276 RESID 40 (A): N 124.994 124.994 126.519 -1.525 RESID 40 (A): HA 5.635 5.635 5.057 0.578 RESID 40 (A): CA 48.301 48.301 50.434 -2.133 RESID 40 (A): CB 19.446 19.446 19.050 0.396 RESID 41 (C): N 125.757 125.757 125.066 0.691 RESID 41 (C): HA 4.146 4.146 4.241 -0.095 RESID 41 (C): CA 56.465 56.465 59.502 -3.037 RESID 41 (C): CB 25.973 25.973 28.115 -2.142 RESID 42 (K): N 129.019 129.019 127.355 1.664 RESID 42 (K): HA 4.260 4.260 4.109 0.151 RESID 42 (K): CA 54.851 54.851 58.397 -3.546 RESID 42 (K): CB 32.107 32.107 32.550 -0.443 RESID 43 (N): N 113.240 113.240 114.977 -1.737 RESID 43 (N): HA 4.525 4.525 4.628 -0.103 RESID 43 (N): CA 50.235 50.235 53.114 -2.879 RESID 43 (N): CB 34.861 34.861 39.241 -4.380 RESID 44 (Y): N 119.335 119.335 118.606 0.729 RESID 44 (Y): HA 4.557 4.557 4.542 0.015 RESID 44 (Y): CA 55.718 55.718 58.055 -2.337 RESID 44 (Y): CB 37.372 37.372 41.988 -4.616 RESID 45 (K): N 120.676 120.676 120.673 0.003 RESID 45 (K): HA 4.036 4.036 4.733 -0.697 RESID 45 (K): CA 54.538 54.538 56.216 -1.678 RESID 45 (K): CB 30.233 30.233 33.828 -3.595 RESID 46 (S): N 108.797 108.797 114.607 -5.810 RESID 46 (S): HA 4.388 4.388 4.738 -0.350 RESID 46 (S): CA 53.664 53.664 57.912 -4.248 RESID 46 (S): CB 61.810 61.810 63.220 -1.410 RESID 47 (F): N 117.325 117.325 119.130 -1.805 RESID 47 (F): HA 4.642 4.642 5.432 -0.790 RESID 47 (F): CA 53.617 53.617 56.862 -3.245 RESID 47 (F): CB 37.101 37.101 42.175 -5.074 RESID 48 (W): N 117.090 117.090 118.291 -1.201 RESID 48 (W): HA 5.235 5.235 5.287 -0.052 RESID 48 (W): CA 53.492 53.492 54.559 -1.067 RESID 48 (W): CB 29.895 29.895 31.473 -1.578 RESID 49 (I): N 119.682 119.682 122.167 -2.485 RESID 49 (I): HA 4.031 4.031 4.423 -0.392 RESID 49 (I): CA 60.473 60.473 61.234 -0.761 RESID 49 (I): CB 36.436 36.436 35.801 0.635 RESID 50 (S): N 124.071 124.071 124.758 -0.687 RESID 50 (S): HA 4.708 4.708 4.697 0.011 RESID 50 (S): CA 56.110 56.110 61.102 -4.992 RESID 50 (S): CB 63.816 63.816 64.281 -0.466 RESID 51 (S): N 111.253 111.253 112.323 -1.070 RESID 51 (S): HA 4.557 4.557 4.751 -0.194 RESID 51 (S): CA 55.564 55.564 57.360 -1.796 RESID 51 (S): CB 62.821 62.821 66.978 -4.157 RESID 52 (V): N 121.147 121.147 119.433 1.714 RESID 52 (V): HA 4.731 4.731 4.663 0.068 RESID 52 (V): CA 59.126 59.126 59.202 -0.076 RESID 52 (V): CB 32.500 32.500 35.397 -2.897 RESID 53 (K): N 126.128 126.128 125.028 1.100 RESID 53 (K): HA 5.007 5.007 4.677 0.330 RESID 53 (K): CA 51.723 51.723 54.656 -2.933 RESID 53 (K): CB 33.772 33.772 34.852 -1.080 RESID 54 (E): N 124.160 124.160 123.107 1.053 RESID 54 (E): HA 4.758 4.758 3.917 0.841 RESID 54 (E): CA 53.259 53.259 55.502 -2.243 RESID 54 (E): CB 31.059 31.059 30.433 0.626 RESID 55 (E): N 127.218 127.218 119.146 8.072 RESID 55 (E): HA 3.908 3.908 4.433 -0.525 RESID 55 (E): CA 54.546 54.546 56.170 -1.625 RESID 55 (E): CB 25.294 25.294 30.129 -4.835 RESID 56 (G): N 104.894 104.894 108.931 -4.037 RESID 56 (G): CA 42.881 42.881 46.504 -3.623 RESID 57 (K): N 120.444 120.444 116.462 3.982 RESID 57 (K): HA 4.564 4.564 4.793 -0.229 RESID 57 (K): CA 51.959 51.959 54.168 -2.209 RESID 57 (K): CB 32.188 32.188 35.293 -3.105 RESID 58 (F): N 121.824 121.824 119.729 2.095 RESID 58 (F): HA 4.771 4.771 5.524 -0.753 RESID 58 (F): CA 56.165 56.165 56.598 -0.433 RESID 58 (F): CB 36.902 36.902 40.546 -3.644 RESID 59 (K): N 123.205 123.205 120.283 2.922 RESID 59 (K): HA 4.451 4.451 4.743 -0.292 RESID 59 (K): CA 50.985 50.985 54.856 -3.871 RESID 59 (K): CB 29.791 29.791 34.748 -4.957 RESID 60 (E): N 122.647 122.647 119.644 3.003 RESID 60 (E): HA 4.260 4.260 4.335 -0.075 RESID 60 (E): CA 53.906 53.906 56.507 -2.601 RESID 60 (E): CB 27.663 27.663 30.487 -2.824 RESID 61 (N): N 119.907 119.907 120.033 -0.126 RESID 61 (N): HA 4.845 4.845 4.919 -0.074 RESID 61 (N): CA 50.752 50.752 53.058 -2.306 RESID 61 (N): CB 36.023 36.023 39.322 -3.300 RESID 62 (T): N 113.271 113.271 117.444 -4.173 RESID 62 (T): HA 4.308 4.308 4.123 0.185 RESID 62 (T): CA 59.310 59.310 63.359 -4.049 RESID 62 (T): CB 66.813 66.813 69.265 -2.452 RESID 63 (S): N 116.521 116.521 112.370 4.151 RESID 63 (S): HA 4.650 4.650 4.398 0.252 RESID 63 (S): CA 54.094 54.094 56.986 -2.893 RESID 63 (S): CB 61.617 61.617 63.924 -2.307 RESID 64 (Y): N 120.183 120.183 120.230 -0.047 RESID 64 (Y): HA 4.838 4.838 4.936 -0.098 RESID 64 (Y): CA 56.403 56.403 58.766 -2.363 RESID 64 (Y): CB 36.569 36.569 39.695 -3.126 RESID 65 (K): N 115.195 115.195 117.338 -2.143 RESID 65 (K): HA 4.721 4.721 4.667 0.054 RESID 65 (K): CA 52.706 52.706 56.575 -3.869 RESID 65 (K): CB 31.820 31.820 35.080 -3.260 RESID 66 (E): N 117.231 117.231 117.658 -0.427 RESID 66 (E): HA 5.213 5.213 5.136 0.077 RESID 66 (E): CA 52.613 52.613 54.883 -2.270 RESID 66 (E): CB 30.793 30.793 34.082 -3.289 RESID 67 (F): N 121.532 121.532 120.378 1.154 RESID 67 (F): HA 4.430 4.430 4.715 -0.285 RESID 67 (F): CA 56.269 56.269 57.431 -1.162 RESID 67 (F): CB 40.275 40.275 42.756 -2.481 RESID 68 (D): N 128.157 128.157 124.914 3.243 RESID 68 (D): HA 4.428 4.428 5.092 -0.664 RESID 68 (D): CA 49.556 49.556 52.205 -2.649 RESID 68 (D): CB 38.424 38.424 43.382 -4.958 RESID 69 (G): N 114.151 114.151 109.287 4.864 RESID 69 (G): CA 40.899 40.899 44.441 -3.542 RESID 70 (G): N 113.714 113.714 111.050 2.664 RESID 70 (G): CA 43.994 43.994 45.714 -1.720 RESID 71 (W): N 117.823 117.823 120.402 -2.579 RESID 71 (W): HA 4.808 4.808 4.796 0.012 RESID 71 (W): CA 52.777 52.777 55.804 -3.027 RESID 71 (W): CB 25.645 25.645 29.508 -3.863 RESID 72 (Y): N 114.204 114.204 119.200 -4.996 RESID 72 (Y): HA 5.125 5.125 4.502 0.623 RESID 72 (Y): CA 51.435 51.435 57.059 -5.624 RESID 72 (Y): CB 38.620 38.620 41.032 -2.412 RESID 73 (L): N 121.469 121.469 126.982 -5.513 RESID 73 (L): HA 4.767 4.767 4.975 -0.208 RESID 73 (L): CA 51.332 51.332 54.675 -3.342 RESID 73 (L): CB 43.403 43.403 44.990 -1.587 RESID 74 (V): N 124.558 124.558 126.695 -2.137 RESID 74 (V): HA 4.783 4.783 4.599 0.184 RESID 74 (V): CA 57.812 57.812 61.281 -3.469 RESID 74 (V): CB 31.820 31.820 33.316 -1.496 RESID 75 (K): N 125.824 125.824 125.909 -0.085 RESID 75 (K): HA 5.110 5.110 5.135 -0.025 RESID 75 (K): CA 52.804 52.804 55.131 -2.327 RESID 75 (K): CB 34.575 34.575 37.268 -2.693 RESID 76 (I): N 124.647 124.647 123.289 1.358 RESID 76 (I): HA 5.078 5.078 4.717 0.361 RESID 76 (I): CA 57.367 57.367 60.349 -2.982 RESID 76 (I): CB 37.593 37.593 39.998 -2.405 RESID 77 (E): N 128.081 128.081 128.178 -0.097 RESID 77 (E): HA 4.444 4.444 4.639 -0.195 RESID 77 (E): CA 52.471 52.471 54.911 -2.440 RESID 77 (E): CB 29.914 29.914 31.124 -1.210 RESID 78 (D): N 126.158 126.158 125.465 0.693 RESID 78 (D): HA 4.100 4.100 4.195 -0.095 RESID 78 (D): CA 54.063 54.063 57.473 -3.410 RESID 78 (D): CB 36.738 36.738 40.178 -3.440 RESID 79 (N): N 118.653 118.653 115.787 2.866 RESID 79 (N): HA 4.646 4.646 4.909 -0.263 RESID 79 (N): CA 51.209 51.209 53.266 -2.057 RESID 79 (N): CB 35.350 35.350 40.933 -5.583 RESID 80 (E): N 120.378 120.378 122.258 -1.880 RESID 80 (E): HA 5.509 5.509 5.170 0.339 RESID 80 (E): CA 52.860 52.860 55.514 -2.654 RESID 80 (E): CB 29.673 29.673 30.497 -0.824 RESID 81 (L): N 125.771 125.771 129.963 -4.192 RESID 81 (L): HA 4.966 4.966 5.045 -0.079 RESID 81 (L): CA 51.014 51.014 55.323 -4.309 RESID 81 (L): CB 42.550 42.550 43.595 -1.045 RESID 82 (K): N 128.076 128.076 125.081 2.995 RESID 82 (K): HA 5.245 5.245 4.922 0.323 RESID 82 (K): CA 52.332 52.332 54.729 -2.397 RESID 82 (K): CB 32.179 32.179 36.592 -4.413 RESID 83 (V): N 124.216 124.216 119.937 4.279 RESID 83 (V): HA 4.908 4.908 5.032 -0.124 RESID 83 (V): CA 58.380 58.380 60.302 -1.922 RESID 83 (V): CB 32.168 32.168 34.958 -2.790 RESID 84 (I): N 129.084 129.084 127.452 1.632 RESID 84 (I): HA 4.530 4.530 4.450 0.080 RESID 84 (I): CA 58.406 58.406 60.174 -1.768 RESID 84 (I): CB 38.166 38.166 39.898 -1.732 RESID 85 (I): N 127.360 127.360 128.744 -1.384 RESID 85 (I): HA 4.585 4.585 4.137 0.448 RESID 85 (I): CA 58.460 58.460 61.381 -2.921 RESID 85 (I): CB 38.498 38.498 38.519 -0.021 RESID 86 (N): N 128.337 128.337 123.629 4.708 RESID 86 (N): HA 4.766 4.766 4.825 -0.059 RESID 86 (N): CA 50.182 50.182 52.628 -2.446 RESID 86 (N): CB 36.891 36.891 40.075 -3.184 RESID 87 (R): N 119.368 119.368 121.394 -2.026 RESID 87 (R): HA 3.991 3.991 4.294 -0.303 RESID 87 (R): CA 54.198 54.198 56.594 -2.397 RESID 87 (R): CB 28.403 28.403 30.145 -1.742 RESID 88 (N): N 125.082 125.082 123.811 1.271 RESID 88 (N): HA 4.725 4.725 4.495 0.230 RESID 88 (N): CA 49.103 49.103 53.512 -4.409 RESID 88 (N): CB 34.757 34.757 39.418 -4.661 RESID 89 (E): N 125.309 125.309 121.263 4.046 RESID 89 (E): HA 4.358 4.358 4.381 -0.023 RESID 89 (E): CA 53.013 53.013 55.728 -2.715 RESID 89 (E): CB 27.084 27.084 29.925 -2.841 RESID 90 (T): N 112.516 112.516 112.646 -0.130 RESID 90 (T): HA 4.534 4.534 4.553 -0.019 RESID 90 (T): CA 58.161 58.161 59.839 -1.678 RESID 90 (T): CB 68.409 68.409 71.683 -3.274 RESID 91 (N): N 116.717 116.717 118.218 -1.501 RESID 91 (N): HA 4.707 4.707 4.871 -0.164 RESID 91 (N): CA 49.796 49.796 53.155 -3.359 RESID 91 (N): CB 35.474 35.474 38.240 -2.766 RESID 92 (A): N 122.025 122.025 122.267 -0.242 RESID 92 (A): HA 4.636 4.636 4.576 0.060 RESID 92 (A): CA 48.049 48.049 50.378 -2.329 RESID 92 (A): CB 19.716 19.716 20.998 -1.282 RESID 93 (S): N 115.895 115.895 117.852 -1.957 RESID 93 (S): HA 4.536 4.536 4.758 -0.222 RESID 93 (S): CA 54.865 54.865 58.703 -3.838 RESID 93 (S): CB 61.292 61.292 64.083 -2.791 RESID 94 (R): N 119.529 119.529 124.090 -4.561 RESID 94 (R): HA 4.914 4.914 4.839 0.075 RESID 94 (R): CA 52.096 52.096 54.061 -1.965 RESID 94 (R): CB 29.512 29.512 33.557 -4.045 RESID 95 (S): N 114.542 114.542 114.092 0.450 RESID 95 (S): HA 5.926 5.926 5.691 0.235 RESID 95 (S): CA 54.219 54.219 57.264 -3.046 RESID 95 (S): CB 65.271 65.271 66.575 -1.304 RESID 96 (F): N 117.183 117.183 118.271 -1.088 RESID 96 (F): HA 5.338 5.338 5.333 0.005 RESID 96 (F): CA 54.480 54.480 56.896 -2.416 RESID 96 (F): CB 38.868 38.868 44.200 -5.332 RESID 97 (T): N 115.263 115.263 117.273 -2.010 RESID 97 (T): HA 5.250 5.250 5.342 -0.092 RESID 97 (T): CA 58.178 58.178 61.537 -3.359 RESID 97 (T): CB 69.068 69.068 72.109 -3.041 RESID 98 (V): N 125.442 125.442 119.089 6.353 RESID 98 (V): HA 4.857 4.857 4.687 0.170 RESID 98 (V): CA 57.409 57.409 59.750 -2.341 RESID 98 (V): CB 32.929 32.929 34.094 -1.165 RESID 99 (C): N 127.111 127.111 124.301 2.810 RESID 99 (C): HA 5.346 5.346 5.218 0.128 RESID 99 (C): CA 53.951 53.951 57.373 -3.422 RESID 99 (C): CB 25.942 25.942 29.909 -3.967 RESID 100 (V): N 120.146 120.146 117.401 2.745 RESID 100 (V): HA 5.383 5.383 5.351 0.032 RESID 100 (V): CA 55.713 55.713 58.660 -2.947 RESID 100 (V): CB 32.643 32.643 35.916 -3.273 RESID 101 (E): N 118.807 118.807 121.192 -2.385 RESID 101 (E): HA 4.752 4.752 4.730 0.022 RESID 101 (E): CA 51.435 51.435 54.526 -3.091 RESID 101 (E): CB 31.721 31.721 33.791 -2.070 RESID 102 (A): N 124.088 124.088 127.307 -3.219 RESID 102 (A): HA 3.857 3.857 4.896 -1.039 RESID 102 (A): CA 47.878 47.878 50.534 -2.656 RESID 102 (A): CB 18.025 18.025 19.622 -1.597 RESID 103 (G): N 111.186 111.186 112.353 -1.167 RESID 103 (G): CA 44.643 44.643 47.207 -2.564 RESID 104 (N): N 123.092 123.092 123.817 -0.725 RESID 104 (N): HA 4.672 4.672 4.695 -0.023 RESID 104 (N): CA 50.696 50.696 53.721 -3.025 RESID 104 (N): CB 36.407 36.407 39.258 -2.851 RESID 105 (A): N 122.653 122.653 120.395 2.258 RESID 105 (A): HA 4.431 4.431 4.207 0.224 RESID 105 (A): CA 48.668 48.668 50.666 -1.998 RESID 105 (A): CB 18.936 18.936 21.121 -2.185 RESID 106 (F): N 116.011 116.011 111.619 4.392 RESID 106 (F): HA 5.417 5.417 4.741 0.676 RESID 106 (F): CA 53.558 53.558 56.613 -3.055 RESID 106 (F): CB 40.484 40.484 41.696 -1.212 RESID 107 (D): N 121.992 121.992 119.024 2.968 RESID 107 (D): HA 4.594 4.594 4.833 -0.239 RESID 107 (D): CA 50.524 50.524 52.814 -2.290 RESID 107 (D): CB 43.091 43.091 45.059 -1.968 RESID 108 (E): N 119.354 119.354 120.744 -1.390 RESID 108 (E): HA 5.009 5.009 4.898 0.111 RESID 108 (E): CA 51.988 51.988 55.174 -3.186 RESID 108 (E): CB 31.317 31.317 32.908 -1.591 RESID 109 (F): N 122.098 122.098 122.855 -0.757 RESID 109 (F): HA 4.958 4.958 5.203 -0.245 RESID 109 (F): CA 52.787 52.787 55.889 -3.102 RESID 109 (F): CB 40.443 40.443 42.539 -2.096 RESID 110 (K): N 124.500 124.500 119.854 4.646 RESID 110 (K): HA 4.692 4.692 5.271 -0.579 RESID 110 (K): CA 51.891 51.891 55.031 -3.140 RESID 110 (K): CB 33.012 33.012 36.098 -3.086 RESID 111 (F): N 125.010 125.010 120.022 4.988 RESID 111 (F): HA 4.754 4.754 5.239 -0.485 RESID 111 (F): CA 58.184 58.184 57.233 0.951 RESID 111 (F): CB 38.380 38.380 43.190 -4.810 RESID 112 (V): N 122.957 122.957 120.618 2.339 RESID 112 (V): HA 4.440 4.440 5.128 -0.688 RESID 112 (V): CA 58.256 58.256 60.041 -1.785 RESID 112 (V): CB 31.093 31.093 35.231 -4.138 RESID 113 (Q): N 130.864 130.864 126.952 3.912 RESID 113 (Q): HA 5.319 5.319 4.899 0.420 RESID 113 (Q): CA 51.119 51.119 54.027 -2.908 RESID 113 (Q): CB 28.164 28.164 31.819 -3.655 RESID 114 (D): N 126.272 126.272 126.426 -0.154 RESID 114 (D): HA 4.327 4.327 4.723 -0.396 RESID 114 (D): CA 51.773 51.773 54.329 -2.556 RESID 114 (D): CB 39.855 39.855 42.354 -2.499 RESID 115 (A): N 120.134 120.134 121.590 -1.456 RESID 115 (A): HA 3.699 3.699 4.332 -0.633 RESID 115 (A): CA 48.901 48.901 51.535 -2.634 RESID 115 (A): CB 17.751 17.751 19.659 -1.907 RESID 116 (A): N 121.377 121.377 125.826 -4.449 RESID 116 (A): HA 3.953 3.953 4.248 -0.295 RESID 116 (A): CA 49.988 49.988 52.722 -2.734 RESID 116 (A): CB 16.200 16.200 19.618 -3.418 RESID 117 (K): N 121.536 121.536 124.096 -2.560 RESID 117 (K): HA 4.139 4.139 4.488 -0.349 RESID 117 (K): CA 53.646 53.646 55.416 -1.770 RESID 117 (K): CB 30.579 30.579 31.646 -1.067 N HA C CA CB H RESID 6 (D): 1.032 -0.199 ----- -1.953 -2.609 ----- RESID 7 (P): ----- -0.160 ----- -2.664 -2.540 ----- RESID 8 (D): 0.432 -0.136 ----- -2.490 -2.584 ----- RESID 9 (G): -1.299 ----- ----- -1.898 ----- ----- RESID 10 (L): 2.848 -0.675 ----- -1.321 -4.123 ----- RESID 11 (A): 3.058 -0.266 ----- -2.381 -3.048 ----- RESID 12 (D): 2.242 -0.276 ----- -2.127 -5.374 ----- RESID 13 (P): ----- -0.109 ----- -3.093 -3.144 ----- RESID 14 (M): -0.080 -0.669 ----- -0.299 -1.774 ----- RESID 15 (K): -0.678 -0.080 ----- -3.569 -0.725 ----- RESID 16 (W): -0.453 0.237 ----- -3.886 -2.333 ----- RESID 17 (S): 5.208 -0.299 ----- -1.843 -2.804 ----- RESID 18 (K): 0.288 0.195 ----- -3.197 -1.532 ----- RESID 19 (V): -2.890 -0.677 ----- -3.140 -3.573 ----- RESID 20 (P): ----- -0.158 ----- -2.861 -2.924 ----- RESID 21 (S): 4.743 -0.470 ----- -1.317 -3.559 ----- RESID 22 (G): -2.041 ----- ----- -2.435 ----- ----- RESID 23 (L): 1.217 -0.246 ----- -2.014 -2.481 ----- RESID 24 (K): 1.257 0.025 ----- -1.964 -1.270 ----- RESID 25 (N): 3.368 -0.117 ----- -2.396 -3.133 ----- RESID 26 (G): 1.122 ----- ----- -1.297 ----- ----- RESID 27 (E): -2.173 0.584 ----- -4.581 -0.460 ----- RESID 28 (L): 2.415 -0.151 ----- -3.334 -2.045 ----- RESID 29 (K): 6.522 -0.504 ----- -1.879 -6.606 ----- RESID 30 (V): 10.966 -0.509 ----- -1.389 -3.383 ----- RESID 31 (E): 3.681 -0.313 ----- -0.940 -3.181 ----- RESID 32 (A): 6.405 -0.330 ----- -0.899 -3.043 ----- RESID 33 (E): -3.307 -0.365 ----- -0.688 -2.934 ----- RESID 34 (G): -3.146 ----- ----- -4.235 ----- ----- RESID 35 (G): 0.296 ----- ----- -1.391 ----- ----- RESID 36 (S): 1.364 0.060 ----- -2.835 -3.103 ----- RESID 37 (S): 4.666 0.092 ----- -1.759 -2.243 ----- RESID 38 (L): 4.949 0.358 ----- -2.996 -3.000 ----- RESID 39 (F): 0.701 -0.176 ----- -3.493 -1.276 ----- RESID 40 (A): -1.525 0.578 ----- -2.133 0.396 ----- RESID 41 (C): 0.691 -0.095 ----- -3.037 -2.142 ----- RESID 42 (K): 1.664 0.151 ----- -3.546 -0.443 ----- RESID 43 (N): -1.737 -0.103 ----- -2.879 -4.380 ----- RESID 44 (Y): 0.729 0.015 ----- -2.337 -4.616 ----- RESID 45 (K): 0.003 -0.697 ----- -1.678 -3.595 ----- RESID 46 (S): -5.810 -0.350 ----- -4.248 -1.410 ----- RESID 47 (F): -1.805 -0.790 ----- -3.245 -5.074 ----- RESID 48 (W): -1.201 -0.052 ----- -1.067 -1.578 ----- RESID 49 (I): -2.485 -0.392 ----- -0.761 0.635 ----- RESID 50 (S): -0.687 0.011 ----- -4.992 -0.466 ----- RESID 51 (S): -1.070 -0.194 ----- -1.796 -4.157 ----- RESID 52 (V): 1.714 0.068 ----- -0.076 -2.897 ----- RESID 53 (K): 1.100 0.330 ----- -2.933 -1.080 ----- RESID 54 (E): 1.053 0.841 ----- -2.243 0.626 ----- RESID 55 (E): 8.072 -0.525 ----- -1.625 -4.835 ----- RESID 56 (G): -4.037 ----- ----- -3.623 ----- ----- RESID 57 (K): 3.982 -0.229 ----- -2.209 -3.105 ----- RESID 58 (F): 2.095 -0.753 ----- -0.433 -3.644 ----- RESID 59 (K): 2.922 -0.292 ----- -3.871 -4.957 ----- RESID 60 (E): 3.003 -0.075 ----- -2.601 -2.824 ----- RESID 61 (N): -0.126 -0.074 ----- -2.306 -3.300 ----- RESID 62 (T): -4.173 0.185 ----- -4.049 -2.452 ----- RESID 63 (S): 4.151 0.252 ----- -2.893 -2.307 ----- RESID 64 (Y): -0.047 -0.098 ----- -2.363 -3.126 ----- RESID 65 (K): -2.143 0.054 ----- -3.869 -3.260 ----- RESID 66 (E): -0.427 0.077 ----- -2.270 -3.289 ----- RESID 67 (F): 1.154 -0.285 ----- -1.162 -2.481 ----- RESID 68 (D): 3.243 -0.664 ----- -2.649 -4.958 ----- RESID 69 (G): 4.864 ----- ----- -3.542 ----- ----- RESID 70 (G): 2.664 ----- ----- -1.720 ----- ----- RESID 71 (W): -2.579 0.012 ----- -3.027 -3.863 ----- RESID 72 (Y): -4.996 0.623 ----- -5.624 -2.412 ----- RESID 73 (L): -5.513 -0.208 ----- -3.342 -1.587 ----- RESID 74 (V): -2.137 0.184 ----- -3.469 -1.496 ----- RESID 75 (K): -0.085 -0.025 ----- -2.327 -2.693 ----- RESID 76 (I): 1.358 0.361 ----- -2.982 -2.405 ----- RESID 77 (E): -0.097 -0.195 ----- -2.440 -1.210 ----- RESID 78 (D): 0.693 -0.095 ----- -3.410 -3.440 ----- RESID 79 (N): 2.866 -0.263 ----- -2.057 -5.583 ----- RESID 80 (E): -1.880 0.339 ----- -2.654 -0.824 ----- RESID 81 (L): -4.192 -0.079 ----- -4.309 -1.045 ----- RESID 82 (K): 2.995 0.323 ----- -2.397 -4.413 ----- RESID 83 (V): 4.279 -0.124 ----- -1.922 -2.790 ----- RESID 84 (I): 1.632 0.080 ----- -1.768 -1.732 ----- RESID 85 (I): -1.384 0.448 ----- -2.921 -0.021 ----- RESID 86 (N): 4.708 -0.059 ----- -2.446 -3.184 ----- RESID 87 (R): -2.026 -0.303 ----- -2.397 -1.742 ----- RESID 88 (N): 1.271 0.230 ----- -4.409 -4.661 ----- RESID 89 (E): 4.046 -0.023 ----- -2.715 -2.841 ----- RESID 90 (T): -0.130 -0.019 ----- -1.678 -3.274 ----- RESID 91 (N): -1.501 -0.164 ----- -3.359 -2.766 ----- RESID 92 (A): -0.242 0.060 ----- -2.329 -1.282 ----- RESID 93 (S): -1.957 -0.222 ----- -3.838 -2.791 ----- RESID 94 (R): -4.561 0.075 ----- -1.965 -4.045 ----- RESID 95 (S): 0.450 0.235 ----- -3.046 -1.304 ----- RESID 96 (F): -1.088 0.005 ----- -2.416 -5.332 ----- RESID 97 (T): -2.010 -0.092 ----- -3.359 -3.041 ----- RESID 98 (V): 6.353 0.170 ----- -2.341 -1.165 ----- RESID 99 (C): 2.810 0.128 ----- -3.422 -3.967 ----- RESID 100 (V): 2.745 0.032 ----- -2.947 -3.273 ----- RESID 101 (E): -2.385 0.022 ----- -3.091 -2.070 ----- RESID 102 (A): -3.219 -1.039 ----- -2.656 -1.597 ----- RESID 103 (G): -1.167 ----- ----- -2.564 ----- ----- RESID 104 (N): -0.725 -0.023 ----- -3.025 -2.851 ----- RESID 105 (A): 2.258 0.224 ----- -1.998 -2.185 ----- RESID 106 (F): 4.392 0.676 ----- -3.055 -1.212 ----- RESID 107 (D): 2.968 -0.239 ----- -2.290 -1.968 ----- RESID 108 (E): -1.390 0.111 ----- -3.186 -1.591 ----- RESID 109 (F): -0.757 -0.245 ----- -3.102 -2.096 ----- RESID 110 (K): 4.646 -0.579 ----- -3.140 -3.086 ----- RESID 111 (F): 4.988 -0.485 ----- 0.951 -4.810 ----- RESID 112 (V): 2.339 -0.688 ----- -1.785 -4.138 ----- RESID 113 (Q): 3.912 0.420 ----- -2.908 -3.655 ----- RESID 114 (D): -0.154 -0.396 ----- -2.556 -2.499 ----- RESID 115 (A): -1.456 -0.633 ----- -2.634 -1.907 ----- RESID 116 (A): -4.449 -0.295 ----- -2.734 -3.418 ----- RESID 117 (K): -2.560 -0.349 ----- -1.770 -1.067 ----- DATA CS_STAT_INFO N RMS: 3.138 ppm Count: 110 Average Difference: -0.662 +/- 3.081 ppm DATA CS_STAT_INFO HA RMS: 0.445 ppm Count: 112 Average Difference: 0.121 +/- 0.430 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.745 ppm Count: 113 Average Difference: 2.547 +/- 1.030 ppm DATA CS_STAT_INFO CB RMS: 3.017 ppm Count: 104 Average Difference: 2.685 +/- 1.383 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.267 116.267 119.268 -3.001 RESID 5 (S): HA 4.349 4.349 4.664 -0.315 RESID 5 (S): CA 55.478 55.478 57.363 -1.885 RESID 5 (S): CB 61.191 61.191 65.759 -4.568 RESID 6 (D): N 123.039 123.039 120.317 2.722 RESID 6 (D): HA 4.827 4.827 4.884 -0.057 RESID 6 (D): CA 49.671 49.671 52.099 -2.428 RESID 6 (D): CB 38.656 38.656 40.806 -2.150 RESID 7 (P): HA 4.317 4.317 4.427 -0.110 RESID 7 (P): CA 61.147 61.147 64.091 -2.944 RESID 7 (P): CB 29.478 29.478 32.012 -2.534 RESID 8 (D): N 119.159 119.159 117.122 2.037 RESID 8 (D): HA 4.565 4.565 4.731 -0.166 RESID 8 (D): CA 51.860 51.860 54.148 -2.288 RESID 8 (D): CB 38.725 38.725 41.304 -2.579 RESID 9 (G): N 108.837 108.837 110.535 -1.698 RESID 9 (G): CA 43.136 43.136 45.231 -2.095 RESID 10 (L): N 121.571 121.571 119.250 2.321 RESID 10 (L): HA 4.267 4.267 4.660 -0.393 RESID 10 (L): CA 52.391 52.391 53.458 -1.067 RESID 10 (L): CB 39.863 39.863 42.887 -3.024 RESID 11 (A): N 125.169 125.169 122.366 2.803 RESID 11 (A): HA 4.336 4.336 4.548 -0.212 RESID 11 (A): CA 48.984 48.984 51.372 -2.388 RESID 11 (A): CB 17.182 17.182 19.825 -2.643 RESID 12 (D): N 122.672 122.672 124.836 -2.164 RESID 12 (D): HA 4.736 4.736 5.035 -0.299 RESID 12 (D): CA 49.702 49.702 51.990 -2.288 RESID 12 (D): CB 37.831 37.831 42.097 -4.266 RESID 13 (P): HA 4.304 4.304 4.462 -0.158 RESID 13 (P): CA 59.600 59.600 62.436 -2.836 RESID 13 (P): CB 29.516 29.516 32.749 -3.233 RESID 14 (M): N 120.151 120.151 118.375 1.776 RESID 14 (M): HA 3.780 3.780 4.630 -0.850 RESID 14 (M): CA 55.822 55.822 56.407 -0.585 RESID 14 (M): CB 30.909 30.909 32.426 -1.517 RESID 15 (K): N 123.897 123.897 125.137 -1.240 RESID 15 (K): HA 4.457 4.457 4.651 -0.194 RESID 15 (K): CA 51.407 51.407 55.335 -3.928 RESID 15 (K): CB 32.453 32.453 32.990 -0.537 RESID 16 (W): N 125.776 125.776 127.953 -2.177 RESID 16 (W): HA 5.075 5.075 5.136 -0.061 RESID 16 (W): CA 53.652 53.652 56.686 -3.034 RESID 16 (W): CB 28.000 28.000 29.397 -1.397 RESID 17 (S): N 120.772 120.772 120.783 -0.011 RESID 17 (S): HA 4.403 4.403 4.481 -0.078 RESID 17 (S): CA 56.167 56.167 59.825 -3.658 RESID 17 (S): CB 60.833 60.833 63.524 -2.691 RESID 18 (K): N 121.096 121.096 121.506 -0.410 RESID 18 (K): HA 4.718 4.718 4.600 0.118 RESID 18 (K): CA 53.735 53.735 55.657 -1.922 RESID 18 (K): CB 32.917 32.917 35.625 -2.708 RESID 19 (V): N 116.358 116.358 118.888 -2.530 RESID 19 (V): HA 4.423 4.423 4.405 0.018 RESID 19 (V): CA 55.230 55.230 58.212 -2.982 RESID 19 (V): CB 31.026 31.026 34.141 -3.115 RESID 20 (P): HA 4.303 4.303 4.374 -0.071 RESID 20 (P): CA 59.770 59.770 62.397 -2.627 RESID 20 (P): CB 29.553 29.553 32.250 -2.697 RESID 21 (S): N 118.882 118.882 117.337 1.545 RESID 21 (S): HA 4.084 4.084 4.176 -0.092 RESID 21 (S): CA 57.657 57.657 60.651 -2.994 RESID 21 (S): CB 60.173 60.173 62.898 -2.725 RESID 22 (G): N 109.523 109.523 109.179 0.344 RESID 22 (G): CA 42.404 42.404 44.589 -2.185 RESID 23 (L): N 123.003 123.003 122.522 0.481 RESID 23 (L): HA 4.034 4.034 4.313 -0.279 RESID 23 (L): CA 53.603 53.603 55.511 -1.908 RESID 23 (L): CB 40.071 40.071 42.068 -1.997 RESID 24 (K): N 129.004 129.004 127.363 1.641 RESID 24 (K): HA 4.510 4.510 4.497 0.013 RESID 24 (K): CA 53.237 53.237 55.382 -2.145 RESID 24 (K): CB 32.161 32.161 34.340 -2.179 RESID 25 (N): N 126.336 126.336 124.366 1.970 RESID 25 (N): HA 4.324 4.324 4.396 -0.072 RESID 25 (N): CA 51.620 51.620 53.864 -2.244 RESID 25 (N): CB 34.985 34.985 37.945 -2.960 RESID 26 (G): N 103.076 103.076 101.462 1.614 RESID 26 (G): CA 43.549 43.549 45.384 -1.835 RESID 27 (E): N 120.878 120.878 120.858 0.020 RESID 27 (E): HA 5.202 5.202 5.152 0.050 RESID 27 (E): CA 51.233 51.233 55.282 -4.048 RESID 27 (E): CB 30.761 30.761 32.006 -1.245 RESID 28 (L): N 128.583 128.583 125.903 2.680 RESID 28 (L): HA 4.555 4.555 4.594 -0.039 RESID 28 (L): CA 50.324 50.324 52.881 -2.557 RESID 28 (L): CB 43.517 43.517 43.190 0.327 RESID 29 (K): N 127.554 127.554 125.286 2.268 RESID 29 (K): HA 4.901 4.901 4.402 0.499 RESID 29 (K): CA 52.839 52.839 56.727 -3.888 RESID 29 (K): CB 29.523 29.523 33.169 -3.647 RESID 30 (V): N 127.915 127.915 124.168 3.747 RESID 30 (V): HA 4.184 4.184 4.553 -0.369 RESID 30 (V): CA 58.308 58.308 60.639 -2.331 RESID 30 (V): CB 32.270 32.270 36.028 -3.758 RESID 31 (E): N 125.151 125.151 124.738 0.413 RESID 31 (E): HA 4.361 4.361 4.592 -0.231 RESID 31 (E): CA 54.100 54.100 55.287 -1.187 RESID 31 (E): CB 27.703 27.703 31.103 -3.400 RESID 32 (A): N 126.271 126.271 120.863 5.408 RESID 32 (A): HA 4.016 4.016 4.298 -0.282 RESID 32 (A): CA 53.127 53.127 54.468 -1.341 RESID 32 (A): CB 15.266 15.266 18.543 -3.277 RESID 33 (E): N 113.076 113.076 115.958 -2.882 RESID 33 (E): HA 3.965 3.965 4.264 -0.299 RESID 33 (E): CA 55.985 55.985 56.962 -0.977 RESID 33 (E): CB 26.929 26.929 30.317 -3.389 RESID 34 (G): N 104.905 104.905 107.958 -3.053 RESID 34 (G): CA 40.707 40.707 45.044 -4.337 RESID 35 (G): N 105.946 105.946 107.315 -1.369 RESID 35 (G): CA 42.988 42.988 44.437 -1.449 RESID 36 (S): N 116.044 116.044 114.236 1.808 RESID 36 (S): HA 5.539 5.539 5.480 0.059 RESID 36 (S): CA 54.323 54.323 57.399 -3.076 RESID 36 (S): CB 62.808 62.808 66.191 -3.383 RESID 37 (S): N 119.501 119.501 114.093 5.408 RESID 37 (S): HA 4.712 4.712 4.626 0.086 RESID 37 (S): CA 55.548 55.548 57.424 -1.876 RESID 37 (S): CB 63.943 63.943 66.334 -2.391 RESID 38 (L): N 125.962 125.962 121.957 4.005 RESID 38 (L): HA 5.253 5.253 5.046 0.207 RESID 38 (L): CA 51.782 51.782 54.760 -2.978 RESID 38 (L): CB 42.834 42.834 45.978 -3.144 RESID 39 (F): N 124.707 124.707 123.158 1.549 RESID 39 (F): HA 5.139 5.139 5.128 0.011 RESID 39 (F): CA 52.131 52.131 56.650 -4.519 RESID 39 (F): CB 38.952 38.952 41.886 -2.934 RESID 40 (A): N 124.994 124.994 127.984 -2.990 RESID 40 (A): HA 5.635 5.635 5.518 0.117 RESID 40 (A): CA 48.301 48.301 49.960 -1.659 RESID 40 (A): CB 19.446 19.446 20.529 -1.083 RESID 41 (C): N 125.757 125.757 124.876 0.881 RESID 41 (C): HA 4.146 4.146 4.133 0.013 RESID 41 (C): CA 56.465 56.465 59.778 -3.313 RESID 41 (C): CB 25.973 25.973 27.597 -1.624 RESID 42 (K): N 129.019 129.019 127.373 1.646 RESID 42 (K): HA 4.260 4.260 4.247 0.013 RESID 42 (K): CA 54.851 54.851 57.646 -2.795 RESID 42 (K): CB 32.107 32.107 32.795 -0.688 RESID 43 (N): N 113.240 113.240 113.810 -0.570 RESID 43 (N): HA 4.525 4.525 4.558 -0.033 RESID 43 (N): CA 50.235 50.235 53.100 -2.865 RESID 43 (N): CB 34.861 34.861 39.268 -4.407 RESID 44 (Y): N 119.335 119.335 118.898 0.437 RESID 44 (Y): HA 4.557 4.557 4.580 -0.023 RESID 44 (Y): CA 55.718 55.718 57.803 -2.086 RESID 44 (Y): CB 37.372 37.372 41.265 -3.893 RESID 45 (K): N 120.676 120.676 121.757 -1.081 RESID 45 (K): HA 4.036 4.036 4.807 -0.771 RESID 45 (K): CA 54.538 54.538 56.156 -1.618 RESID 45 (K): CB 30.233 30.233 32.991 -2.758 RESID 46 (S): N 108.797 108.797 114.921 -6.124 RESID 46 (S): HA 4.388 4.388 4.769 -0.381 RESID 46 (S): CA 53.664 53.664 57.736 -4.072 RESID 46 (S): CB 61.810 61.810 63.344 -1.534 RESID 47 (F): N 117.325 117.325 119.805 -2.480 RESID 47 (F): HA 4.642 4.642 5.223 -0.581 RESID 47 (F): CA 53.617 53.617 55.779 -2.162 RESID 47 (F): CB 37.101 37.101 42.267 -5.166 RESID 48 (W): N 117.090 117.090 118.262 -1.172 RESID 48 (W): HA 5.235 5.235 5.166 0.069 RESID 48 (W): CA 53.492 53.492 55.165 -1.673 RESID 48 (W): CB 29.895 29.895 31.203 -1.308 RESID 49 (I): N 119.682 119.682 121.145 -1.463 RESID 49 (I): HA 4.031 4.031 4.539 -0.508 RESID 49 (I): CA 60.473 60.473 61.853 -1.380 RESID 49 (I): CB 36.436 36.436 36.670 -0.234 RESID 50 (S): N 124.071 124.071 121.483 2.588 RESID 50 (S): HA 4.708 4.708 4.838 -0.130 RESID 50 (S): CA 56.110 56.110 57.788 -1.678 RESID 50 (S): CB 63.816 63.816 64.826 -1.010 RESID 51 (S): N 111.253 111.253 114.080 -2.827 RESID 51 (S): HA 4.557 4.557 4.555 0.002 RESID 51 (S): CA 55.564 55.564 56.713 -1.149 RESID 51 (S): CB 62.821 62.821 65.249 -2.428 RESID 52 (V): N 121.147 121.147 118.937 2.210 RESID 52 (V): HA 4.731 4.731 4.793 -0.062 RESID 52 (V): CA 59.126 59.126 60.373 -1.247 RESID 52 (V): CB 32.500 32.500 34.356 -1.856 RESID 53 (K): N 126.128 126.128 126.460 -0.332 RESID 53 (K): HA 5.007 5.007 5.145 -0.138 RESID 53 (K): CA 51.723 51.723 54.374 -2.651 RESID 53 (K): CB 33.772 33.772 36.330 -2.558 RESID 54 (E): N 124.160 124.160 120.054 4.106 RESID 54 (E): HA 4.758 4.758 3.656 1.102 RESID 54 (E): CA 53.259 53.259 55.798 -2.539 RESID 54 (E): CB 31.059 31.059 31.141 -0.082 RESID 55 (E): N 127.218 127.218 117.807 9.411 RESID 55 (E): HA 3.908 3.908 4.373 -0.465 RESID 55 (E): CA 54.546 54.546 55.821 -1.275 RESID 55 (E): CB 25.294 25.294 29.767 -4.473 RESID 56 (G): N 104.894 104.894 108.649 -3.755 RESID 56 (G): CA 42.881 42.881 45.879 -2.998 RESID 57 (K): N 120.444 120.444 118.731 1.713 RESID 57 (K): HA 4.564 4.564 4.714 -0.150 RESID 57 (K): CA 51.959 51.959 54.761 -2.802 RESID 57 (K): CB 32.188 32.188 33.964 -1.776 RESID 58 (F): N 121.824 121.824 120.495 1.329 RESID 58 (F): HA 4.771 4.771 5.082 -0.311 RESID 58 (F): CA 56.165 56.165 56.476 -0.311 RESID 58 (F): CB 36.902 36.902 39.470 -2.568 RESID 59 (K): N 123.205 123.205 121.908 1.297 RESID 59 (K): HA 4.451 4.451 4.757 -0.306 RESID 59 (K): CA 50.985 50.985 54.981 -3.996 RESID 59 (K): CB 29.791 29.791 34.397 -4.606 RESID 60 (E): N 122.647 122.647 119.103 3.544 RESID 60 (E): HA 4.260 4.260 4.464 -0.204 RESID 60 (E): CA 53.906 53.906 55.114 -1.208 RESID 60 (E): CB 27.663 27.663 30.232 -2.569 RESID 61 (N): N 119.907 119.907 117.949 1.958 RESID 61 (N): HA 4.845 4.845 5.051 -0.206 RESID 61 (N): CA 50.752 50.752 52.799 -2.047 RESID 61 (N): CB 36.023 36.023 39.629 -3.606 RESID 62 (T): N 113.271 113.271 112.182 1.089 RESID 62 (T): HA 4.308 4.308 4.467 -0.159 RESID 62 (T): CA 59.310 59.310 62.548 -3.238 RESID 62 (T): CB 66.813 66.813 69.462 -2.649 RESID 63 (S): N 116.521 116.521 114.683 1.838 RESID 63 (S): HA 4.650 4.650 4.565 0.085 RESID 63 (S): CA 54.094 54.094 57.191 -3.097 RESID 63 (S): CB 61.617 61.617 63.942 -2.325 RESID 64 (Y): N 120.183 120.183 116.518 3.665 RESID 64 (Y): HA 4.838 4.838 5.065 -0.227 RESID 64 (Y): CA 56.403 56.403 58.145 -1.742 RESID 64 (Y): CB 36.569 36.569 40.698 -4.129 RESID 65 (K): N 115.195 115.195 117.022 -1.827 RESID 65 (K): HA 4.721 4.721 4.655 0.066 RESID 65 (K): CA 52.706 52.706 56.365 -3.659 RESID 65 (K): CB 31.820 31.820 34.532 -2.712 RESID 66 (E): N 117.231 117.231 119.668 -2.437 RESID 66 (E): HA 5.213 5.213 4.902 0.311 RESID 66 (E): CA 52.613 52.613 56.106 -3.493 RESID 66 (E): CB 30.793 30.793 32.901 -2.108 RESID 67 (F): N 121.532 121.532 126.636 -5.104 RESID 67 (F): HA 4.430 4.430 4.849 -0.419 RESID 67 (F): CA 56.269 56.269 57.468 -1.199 RESID 67 (F): CB 40.275 40.275 42.359 -2.084 RESID 68 (D): N 128.157 128.157 126.974 1.183 RESID 68 (D): HA 4.428 4.428 4.926 -0.498 RESID 68 (D): CA 49.556 49.556 51.422 -1.866 RESID 68 (D): CB 38.424 38.424 41.512 -3.088 RESID 69 (G): N 114.151 114.151 108.744 5.407 RESID 69 (G): CA 40.899 40.899 44.285 -3.386 RESID 70 (G): N 113.714 113.714 110.814 2.900 RESID 70 (G): CA 43.994 43.994 45.763 -1.769 RESID 71 (W): N 117.823 117.823 120.858 -3.035 RESID 71 (W): HA 4.808 4.808 4.574 0.234 RESID 71 (W): CA 52.777 52.777 56.242 -3.465 RESID 71 (W): CB 25.645 25.645 29.707 -4.062 RESID 72 (Y): N 114.204 114.204 119.814 -5.610 RESID 72 (Y): HA 5.125 5.125 4.914 0.211 RESID 72 (Y): CA 51.435 51.435 57.129 -5.694 RESID 72 (Y): CB 38.620 38.620 40.747 -2.127 RESID 73 (L): N 121.469 121.469 127.224 -5.755 RESID 73 (L): HA 4.767 4.767 5.041 -0.274 RESID 73 (L): CA 51.332 51.332 52.980 -1.647 RESID 73 (L): CB 43.403 43.403 46.087 -2.683 RESID 74 (V): N 124.558 124.558 125.353 -0.795 RESID 74 (V): HA 4.783 4.783 5.026 -0.243 RESID 74 (V): CA 57.812 57.812 60.563 -2.751 RESID 74 (V): CB 31.820 31.820 34.364 -2.544 RESID 75 (K): N 125.824 125.824 125.779 0.045 RESID 75 (K): HA 5.110 5.110 5.174 -0.064 RESID 75 (K): CA 52.804 52.804 55.789 -2.985 RESID 75 (K): CB 34.575 34.575 37.346 -2.771 RESID 76 (I): N 124.647 124.647 124.009 0.638 RESID 76 (I): HA 5.078 5.078 4.710 0.368 RESID 76 (I): CA 57.367 57.367 60.510 -3.143 RESID 76 (I): CB 37.593 37.593 39.561 -1.968 RESID 77 (E): N 128.081 128.081 128.511 -0.430 RESID 77 (E): HA 4.444 4.444 4.613 -0.169 RESID 77 (E): CA 52.471 52.471 55.275 -2.804 RESID 77 (E): CB 29.914 29.914 31.205 -1.291 RESID 78 (D): N 126.158 126.158 125.391 0.767 RESID 78 (D): HA 4.100 4.100 4.237 -0.137 RESID 78 (D): CA 54.063 54.063 57.259 -3.196 RESID 78 (D): CB 36.738 36.738 40.347 -3.609 RESID 79 (N): N 118.653 118.653 117.791 0.862 RESID 79 (N): HA 4.646 4.646 5.017 -0.371 RESID 79 (N): CA 51.209 51.209 53.239 -2.030 RESID 79 (N): CB 35.350 35.350 40.567 -5.217 RESID 80 (E): N 120.378 120.378 121.642 -1.264 RESID 80 (E): HA 5.509 5.509 5.087 0.422 RESID 80 (E): CA 52.860 52.860 55.657 -2.797 RESID 80 (E): CB 29.673 29.673 31.140 -1.467 RESID 81 (L): N 125.771 125.771 128.152 -2.381 RESID 81 (L): HA 4.966 4.966 5.716 -0.750 RESID 81 (L): CA 51.014 51.014 53.367 -2.353 RESID 81 (L): CB 42.550 42.550 44.910 -2.360 RESID 82 (K): N 128.076 128.076 125.400 2.676 RESID 82 (K): HA 5.245 5.245 5.276 -0.031 RESID 82 (K): CA 52.332 52.332 54.633 -2.301 RESID 82 (K): CB 32.179 32.179 36.313 -4.135 RESID 83 (V): N 124.216 124.216 121.500 2.716 RESID 83 (V): HA 4.908 4.908 4.897 0.011 RESID 83 (V): CA 58.380 58.380 60.340 -1.960 RESID 83 (V): CB 32.168 32.168 34.254 -2.086 RESID 84 (I): N 129.084 129.084 127.322 1.762 RESID 84 (I): HA 4.530 4.530 4.542 -0.012 RESID 84 (I): CA 58.406 58.406 60.264 -1.857 RESID 84 (I): CB 38.166 38.166 40.743 -2.577 RESID 85 (I): N 127.360 127.360 126.138 1.222 RESID 85 (I): HA 4.585 4.585 4.672 -0.087 RESID 85 (I): CA 58.460 58.460 59.817 -1.357 RESID 85 (I): CB 38.498 38.498 40.297 -1.799 RESID 86 (N): N 128.337 128.337 124.913 3.424 RESID 86 (N): HA 4.766 4.766 5.097 -0.331 RESID 86 (N): CA 50.182 50.182 52.488 -2.306 RESID 86 (N): CB 36.891 36.891 40.982 -4.091 RESID 87 (R): N 119.368 119.368 120.040 -0.672 RESID 87 (R): HA 3.991 3.991 4.304 -0.313 RESID 87 (R): CA 54.198 54.198 57.045 -2.847 RESID 87 (R): CB 28.403 28.403 30.704 -2.301 RESID 88 (N): N 125.082 125.082 124.371 0.711 RESID 88 (N): HA 4.725 4.725 4.593 0.132 RESID 88 (N): CA 49.103 49.103 53.129 -4.026 RESID 88 (N): CB 34.757 34.757 39.744 -4.987 RESID 89 (E): N 125.309 125.309 120.870 4.439 RESID 89 (E): HA 4.358 4.358 4.620 -0.262 RESID 89 (E): CA 53.013 53.013 55.760 -2.747 RESID 89 (E): CB 27.084 27.084 29.807 -2.723 RESID 90 (T): N 112.516 112.516 111.031 1.485 RESID 90 (T): HA 4.534 4.534 4.550 -0.016 RESID 90 (T): CA 58.161 58.161 59.242 -1.081 RESID 90 (T): CB 68.409 68.409 71.557 -3.148 RESID 91 (N): N 116.717 116.717 118.248 -1.531 RESID 91 (N): HA 4.707 4.707 4.977 -0.270 RESID 91 (N): CA 49.796 49.796 52.603 -2.807 RESID 91 (N): CB 35.474 35.474 38.189 -2.715 RESID 92 (A): N 122.025 122.025 123.029 -1.004 RESID 92 (A): HA 4.636 4.636 4.646 -0.010 RESID 92 (A): CA 48.049 48.049 50.745 -2.696 RESID 92 (A): CB 19.716 19.716 20.878 -1.162 RESID 93 (S): N 115.895 115.895 118.381 -2.486 RESID 93 (S): HA 4.536 4.536 4.769 -0.233 RESID 93 (S): CA 54.865 54.865 58.332 -3.467 RESID 93 (S): CB 61.292 61.292 64.184 -2.892 RESID 94 (R): N 119.529 119.529 122.299 -2.770 RESID 94 (R): HA 4.914 4.914 4.924 -0.010 RESID 94 (R): CA 52.096 52.096 54.504 -2.408 RESID 94 (R): CB 29.512 29.512 33.522 -4.010 RESID 95 (S): N 114.542 114.542 117.139 -2.597 RESID 95 (S): HA 5.926 5.926 5.261 0.665 RESID 95 (S): CA 54.219 54.219 57.650 -3.431 RESID 95 (S): CB 65.271 65.271 65.949 -0.678 RESID 96 (F): N 117.183 117.183 124.226 -7.043 RESID 96 (F): HA 5.338 5.338 4.938 0.400 RESID 96 (F): CA 54.480 54.480 57.919 -3.439 RESID 96 (F): CB 38.868 38.868 40.673 -1.805 RESID 97 (T): N 115.263 115.263 117.494 -2.231 RESID 97 (T): HA 5.250 5.250 5.115 0.135 RESID 97 (T): CA 58.178 58.178 61.953 -3.776 RESID 97 (T): CB 69.068 69.068 70.860 -1.792 RESID 98 (V): N 125.442 125.442 123.660 1.782 RESID 98 (V): HA 4.857 4.857 4.571 0.286 RESID 98 (V): CA 57.409 57.409 60.193 -2.784 RESID 98 (V): CB 32.929 32.929 31.766 1.163 RESID 99 (C): N 127.111 127.111 125.020 2.091 RESID 99 (C): HA 5.346 5.346 4.828 0.518 RESID 99 (C): CA 53.951 53.951 57.454 -3.503 RESID 99 (C): CB 25.942 25.942 29.010 -3.068 RESID 100 (V): N 120.146 120.146 114.695 5.451 RESID 100 (V): HA 5.383 5.383 5.132 0.251 RESID 100 (V): CA 55.713 55.713 60.044 -4.331 RESID 100 (V): CB 32.643 32.643 35.590 -2.947 RESID 101 (E): N 118.807 118.807 122.045 -3.238 RESID 101 (E): HA 4.752 4.752 4.864 -0.112 RESID 101 (E): CA 51.435 51.435 54.683 -3.248 RESID 101 (E): CB 31.721 31.721 33.140 -1.419 RESID 102 (A): N 124.088 124.088 124.685 -0.597 RESID 102 (A): HA 3.857 3.857 4.788 -0.931 RESID 102 (A): CA 47.878 47.878 50.703 -2.825 RESID 102 (A): CB 18.025 18.025 19.601 -1.576 RESID 103 (G): N 111.186 111.186 108.821 2.365 RESID 103 (G): CA 44.643 44.643 45.249 -0.606 RESID 104 (N): N 123.092 123.092 121.928 1.164 RESID 104 (N): HA 4.672 4.672 4.738 -0.066 RESID 104 (N): CA 50.696 50.696 53.120 -2.424 RESID 104 (N): CB 36.407 36.407 39.009 -2.602 RESID 105 (A): N 122.653 122.653 119.249 3.404 RESID 105 (A): HA 4.431 4.431 4.038 0.393 RESID 105 (A): CA 48.668 48.668 50.978 -2.310 RESID 105 (A): CB 18.936 18.936 21.129 -2.193 RESID 106 (F): N 116.011 116.011 113.083 2.928 RESID 106 (F): HA 5.417 5.417 5.224 0.193 RESID 106 (F): CA 53.558 53.558 56.526 -2.968 RESID 106 (F): CB 40.484 40.484 42.175 -1.691 RESID 107 (D): N 121.992 121.992 120.136 1.856 RESID 107 (D): HA 4.594 4.594 4.768 -0.174 RESID 107 (D): CA 50.524 50.524 53.642 -3.118 RESID 107 (D): CB 43.091 43.091 43.352 -0.261 RESID 108 (E): N 119.354 119.354 121.752 -2.398 RESID 108 (E): HA 5.009 5.009 4.209 0.800 RESID 108 (E): CA 51.988 51.988 55.647 -3.659 RESID 108 (E): CB 31.317 31.317 31.367 -0.050 RESID 109 (F): N 122.098 122.098 118.447 3.651 RESID 109 (F): HA 4.958 4.958 4.937 0.021 RESID 109 (F): CA 52.787 52.787 56.001 -3.214 RESID 109 (F): CB 40.443 40.443 40.449 -0.006 RESID 110 (K): N 124.500 124.500 124.125 0.375 RESID 110 (K): HA 4.692 4.692 4.811 -0.119 RESID 110 (K): CA 51.891 51.891 56.444 -4.553 RESID 110 (K): CB 33.012 33.012 32.758 0.254 RESID 111 (F): N 125.010 125.010 123.002 2.008 RESID 111 (F): HA 4.754 4.754 5.485 -0.731 RESID 111 (F): CA 58.184 58.184 56.765 1.419 RESID 111 (F): CB 38.380 38.380 43.521 -5.141 RESID 112 (V): N 122.957 122.957 120.451 2.506 RESID 112 (V): HA 4.440 4.440 4.653 -0.213 RESID 112 (V): CA 58.256 58.256 60.597 -2.341 RESID 112 (V): CB 31.093 31.093 34.935 -3.842 RESID 113 (Q): N 130.864 130.864 129.090 1.774 RESID 113 (Q): HA 5.319 5.319 5.188 0.131 RESID 113 (Q): CA 51.119 51.119 53.597 -2.478 RESID 113 (Q): CB 28.164 28.164 32.055 -3.891 RESID 114 (D): N 126.272 126.272 128.531 -2.259 RESID 114 (D): HA 4.327 4.327 4.523 -0.196 RESID 114 (D): CA 51.773 51.773 56.294 -4.521 RESID 114 (D): CB 39.855 39.855 42.615 -2.760 RESID 115 (A): N 120.134 120.134 122.629 -2.495 RESID 115 (A): HA 3.699 3.699 4.235 -0.536 RESID 115 (A): CA 48.901 48.901 52.338 -3.437 RESID 115 (A): CB 17.751 17.751 19.868 -2.117 RESID 116 (A): N 121.377 121.377 123.398 -2.021 RESID 116 (A): HA 3.953 3.953 4.345 -0.392 RESID 116 (A): CA 49.988 49.988 51.643 -1.655 RESID 116 (A): CB 16.200 16.200 19.160 -2.960 RESID 117 (K): N 121.536 121.536 126.630 -5.094 RESID 117 (K): HA 4.139 4.139 4.277 -0.138 RESID 117 (K): CA 53.646 53.646 55.656 -2.010 RESID 117 (K): CB 30.579 30.579 31.148 -0.569 N HA C CA CB H RESID 6 (D): 2.722 -0.057 ----- -2.428 -2.150 ----- RESID 7 (P): ----- -0.110 ----- -2.944 -2.534 ----- RESID 8 (D): 2.037 -0.166 ----- -2.288 -2.579 ----- RESID 9 (G): -1.698 ----- ----- -2.095 ----- ----- RESID 10 (L): 2.321 -0.393 ----- -1.067 -3.024 ----- RESID 11 (A): 2.803 -0.212 ----- -2.388 -2.643 ----- RESID 12 (D): -2.164 -0.299 ----- -2.288 -4.266 ----- RESID 13 (P): ----- -0.158 ----- -2.836 -3.233 ----- RESID 14 (M): 1.776 -0.850 ----- -0.585 -1.517 ----- RESID 15 (K): -1.240 -0.194 ----- -3.928 -0.537 ----- RESID 16 (W): -2.177 -0.061 ----- -3.034 -1.397 ----- RESID 17 (S): -0.011 -0.078 ----- -3.658 -2.691 ----- RESID 18 (K): -0.410 0.118 ----- -1.922 -2.708 ----- RESID 19 (V): -2.530 0.018 ----- -2.982 -3.115 ----- RESID 20 (P): ----- -0.071 ----- -2.627 -2.697 ----- RESID 21 (S): 1.545 -0.092 ----- -2.994 -2.725 ----- RESID 22 (G): 0.344 ----- ----- -2.185 ----- ----- RESID 23 (L): 0.481 -0.279 ----- -1.908 -1.997 ----- RESID 24 (K): 1.641 0.013 ----- -2.145 -2.179 ----- RESID 25 (N): 1.970 -0.072 ----- -2.244 -2.960 ----- RESID 26 (G): 1.614 ----- ----- -1.835 ----- ----- RESID 27 (E): 0.020 0.050 ----- -4.048 -1.245 ----- RESID 28 (L): 2.680 -0.039 ----- -2.557 0.327 ----- RESID 29 (K): 2.268 0.499 ----- -3.888 -3.647 ----- RESID 30 (V): 3.747 -0.369 ----- -2.331 -3.758 ----- RESID 31 (E): 0.413 -0.231 ----- -1.187 -3.400 ----- RESID 32 (A): 5.408 -0.282 ----- -1.341 -3.277 ----- RESID 33 (E): -2.882 -0.299 ----- -0.977 -3.389 ----- RESID 34 (G): -3.053 ----- ----- -4.337 ----- ----- RESID 35 (G): -1.369 ----- ----- -1.449 ----- ----- RESID 36 (S): 1.808 0.059 ----- -3.076 -3.383 ----- RESID 37 (S): 5.408 0.086 ----- -1.876 -2.391 ----- RESID 38 (L): 4.005 0.207 ----- -2.978 -3.144 ----- RESID 39 (F): 1.549 0.011 ----- -4.519 -2.934 ----- RESID 40 (A): -2.990 0.117 ----- -1.659 -1.083 ----- RESID 41 (C): 0.881 0.013 ----- -3.313 -1.624 ----- RESID 42 (K): 1.646 0.013 ----- -2.795 -0.688 ----- RESID 43 (N): -0.570 -0.033 ----- -2.865 -4.407 ----- RESID 44 (Y): 0.437 -0.023 ----- -2.086 -3.893 ----- RESID 45 (K): -1.081 -0.771 ----- -1.618 -2.758 ----- RESID 46 (S): -6.124 -0.381 ----- -4.072 -1.534 ----- RESID 47 (F): -2.480 -0.581 ----- -2.162 -5.166 ----- RESID 48 (W): -1.172 0.069 ----- -1.673 -1.308 ----- RESID 49 (I): -1.463 -0.508 ----- -1.380 -0.234 ----- RESID 50 (S): 2.588 -0.130 ----- -1.678 -1.010 ----- RESID 51 (S): -2.827 0.002 ----- -1.149 -2.428 ----- RESID 52 (V): 2.210 -0.062 ----- -1.247 -1.856 ----- RESID 53 (K): -0.332 -0.138 ----- -2.651 -2.558 ----- RESID 54 (E): 4.106 1.102 ----- -2.539 -0.082 ----- RESID 55 (E): 9.411 -0.465 ----- -1.275 -4.473 ----- RESID 56 (G): -3.755 ----- ----- -2.998 ----- ----- RESID 57 (K): 1.713 -0.150 ----- -2.802 -1.776 ----- RESID 58 (F): 1.329 -0.311 ----- -0.311 -2.568 ----- RESID 59 (K): 1.297 -0.306 ----- -3.996 -4.606 ----- RESID 60 (E): 3.544 -0.204 ----- -1.208 -2.569 ----- RESID 61 (N): 1.958 -0.206 ----- -2.047 -3.606 ----- RESID 62 (T): 1.089 -0.159 ----- -3.238 -2.649 ----- RESID 63 (S): 1.838 0.085 ----- -3.097 -2.325 ----- RESID 64 (Y): 3.665 -0.227 ----- -1.742 -4.129 ----- RESID 65 (K): -1.827 0.066 ----- -3.659 -2.712 ----- RESID 66 (E): -2.437 0.311 ----- -3.493 -2.108 ----- RESID 67 (F): -5.104 -0.419 ----- -1.199 -2.084 ----- RESID 68 (D): 1.183 -0.498 ----- -1.866 -3.088 ----- RESID 69 (G): 5.407 ----- ----- -3.386 ----- ----- RESID 70 (G): 2.900 ----- ----- -1.769 ----- ----- RESID 71 (W): -3.035 0.234 ----- -3.465 -4.062 ----- RESID 72 (Y): -5.610 0.211 ----- -5.694 -2.127 ----- RESID 73 (L): -5.755 -0.274 ----- -1.647 -2.683 ----- RESID 74 (V): -0.795 -0.243 ----- -2.751 -2.544 ----- RESID 75 (K): 0.045 -0.064 ----- -2.985 -2.771 ----- RESID 76 (I): 0.638 0.368 ----- -3.143 -1.968 ----- RESID 77 (E): -0.430 -0.169 ----- -2.804 -1.291 ----- RESID 78 (D): 0.767 -0.137 ----- -3.196 -3.609 ----- RESID 79 (N): 0.862 -0.371 ----- -2.030 -5.217 ----- RESID 80 (E): -1.264 0.422 ----- -2.797 -1.467 ----- RESID 81 (L): -2.381 -0.750 ----- -2.353 -2.360 ----- RESID 82 (K): 2.676 -0.031 ----- -2.301 -4.135 ----- RESID 83 (V): 2.716 0.011 ----- -1.960 -2.086 ----- RESID 84 (I): 1.762 -0.012 ----- -1.857 -2.577 ----- RESID 85 (I): 1.222 -0.087 ----- -1.357 -1.799 ----- RESID 86 (N): 3.424 -0.331 ----- -2.306 -4.091 ----- RESID 87 (R): -0.672 -0.313 ----- -2.847 -2.301 ----- RESID 88 (N): 0.711 0.132 ----- -4.026 -4.987 ----- RESID 89 (E): 4.439 -0.262 ----- -2.747 -2.723 ----- RESID 90 (T): 1.485 -0.016 ----- -1.081 -3.148 ----- RESID 91 (N): -1.531 -0.270 ----- -2.807 -2.715 ----- RESID 92 (A): -1.004 -0.010 ----- -2.696 -1.162 ----- RESID 93 (S): -2.486 -0.233 ----- -3.467 -2.892 ----- RESID 94 (R): -2.770 -0.010 ----- -2.408 -4.010 ----- RESID 95 (S): -2.597 0.665 ----- -3.431 -0.678 ----- RESID 96 (F): -7.043 0.400 ----- -3.439 -1.805 ----- RESID 97 (T): -2.231 0.135 ----- -3.776 -1.792 ----- RESID 98 (V): 1.782 0.286 ----- -2.784 1.163 ----- RESID 99 (C): 2.091 0.518 ----- -3.503 -3.068 ----- RESID 100 (V): 5.451 0.251 ----- -4.331 -2.947 ----- RESID 101 (E): -3.238 -0.112 ----- -3.248 -1.419 ----- RESID 102 (A): -0.597 -0.931 ----- -2.825 -1.576 ----- RESID 103 (G): 2.365 ----- ----- -0.606 ----- ----- RESID 104 (N): 1.164 -0.066 ----- -2.424 -2.602 ----- RESID 105 (A): 3.404 0.393 ----- -2.310 -2.193 ----- RESID 106 (F): 2.928 0.193 ----- -2.968 -1.691 ----- RESID 107 (D): 1.856 -0.174 ----- -3.118 -0.261 ----- RESID 108 (E): -2.398 0.800 ----- -3.659 -0.050 ----- RESID 109 (F): 3.651 0.021 ----- -3.214 -0.006 ----- RESID 110 (K): 0.375 -0.119 ----- -4.553 0.254 ----- RESID 111 (F): 2.008 -0.731 ----- 1.419 -5.141 ----- RESID 112 (V): 2.506 -0.213 ----- -2.341 -3.842 ----- RESID 113 (Q): 1.774 0.131 ----- -2.478 -3.891 ----- RESID 114 (D): -2.259 -0.196 ----- -4.521 -2.760 ----- RESID 115 (A): -2.495 -0.536 ----- -3.437 -2.117 ----- RESID 116 (A): -2.021 -0.392 ----- -1.655 -2.960 ----- RESID 117 (K): -5.094 -0.138 ----- -2.010 -0.569 ----- DATA CS_STAT_INFO N RMS: 2.828 ppm Count: 110 Average Difference: -0.322 +/- 2.822 ppm DATA CS_STAT_INFO HA RMS: 0.428 ppm Count: 112 Average Difference: 0.105 +/- 0.417 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.750 ppm Count: 113 Average Difference: 2.546 +/- 1.042 ppm DATA CS_STAT_INFO CB RMS: 2.791 ppm Count: 104 Average Difference: 2.478 +/- 1.290 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.267 116.267 114.103 2.164 RESID 5 (S): HA 4.349 4.349 4.716 -0.367 RESID 5 (S): CA 55.478 55.478 57.367 -1.889 RESID 5 (S): CB 61.191 61.191 64.513 -3.322 RESID 6 (D): N 123.039 123.039 122.714 0.325 RESID 6 (D): HA 4.827 4.827 4.731 0.096 RESID 6 (D): CA 49.671 49.671 53.185 -3.514 RESID 6 (D): CB 38.656 38.656 41.032 -2.376 RESID 7 (P): HA 4.317 4.317 4.399 -0.082 RESID 7 (P): CA 61.147 61.147 64.246 -3.099 RESID 7 (P): CB 29.478 29.478 32.435 -2.957 RESID 8 (D): N 119.159 119.159 114.397 4.762 RESID 8 (D): HA 4.565 4.565 4.770 -0.205 RESID 8 (D): CA 51.860 51.860 54.183 -2.323 RESID 8 (D): CB 38.725 38.725 41.798 -3.073 RESID 9 (G): N 108.837 108.837 108.573 0.264 RESID 9 (G): CA 43.136 43.136 46.347 -3.211 RESID 10 (L): N 121.571 121.571 120.169 1.402 RESID 10 (L): HA 4.267 4.267 4.903 -0.636 RESID 10 (L): CA 52.391 52.391 52.715 -0.324 RESID 10 (L): CB 39.863 39.863 43.864 -4.001 RESID 11 (A): N 125.169 125.169 122.477 2.692 RESID 11 (A): HA 4.336 4.336 4.555 -0.219 RESID 11 (A): CA 48.984 48.984 51.164 -2.180 RESID 11 (A): CB 17.182 17.182 19.511 -2.329 RESID 12 (D): N 122.672 122.672 125.036 -2.364 RESID 12 (D): HA 4.736 4.736 4.880 -0.144 RESID 12 (D): CA 49.702 49.702 51.815 -2.113 RESID 12 (D): CB 37.831 37.831 41.947 -4.116 RESID 13 (P): HA 4.304 4.304 4.382 -0.078 RESID 13 (P): CA 59.600 59.600 62.570 -2.970 RESID 13 (P): CB 29.516 29.516 32.599 -3.083 RESID 14 (M): N 120.151 120.151 120.018 0.133 RESID 14 (M): HA 3.780 3.780 4.522 -0.742 RESID 14 (M): CA 55.822 55.822 56.162 -0.340 RESID 14 (M): CB 30.909 30.909 31.922 -1.014 RESID 15 (K): N 123.897 123.897 125.822 -1.925 RESID 15 (K): HA 4.457 4.457 4.727 -0.270 RESID 15 (K): CA 51.407 51.407 55.007 -3.599 RESID 15 (K): CB 32.453 32.453 32.837 -0.384 RESID 16 (W): N 125.776 125.776 126.678 -0.902 RESID 16 (W): HA 5.075 5.075 4.868 0.207 RESID 16 (W): CA 53.652 53.652 57.983 -4.331 RESID 16 (W): CB 28.000 28.000 30.034 -2.034 RESID 17 (S): N 120.772 120.772 116.153 4.619 RESID 17 (S): HA 4.403 4.403 4.622 -0.219 RESID 17 (S): CA 56.167 56.167 58.987 -2.820 RESID 17 (S): CB 60.833 60.833 64.361 -3.528 RESID 18 (K): N 121.096 121.096 121.224 -0.128 RESID 18 (K): HA 4.718 4.718 4.526 0.192 RESID 18 (K): CA 53.735 53.735 55.029 -1.294 RESID 18 (K): CB 32.917 32.917 33.459 -0.542 RESID 19 (V): N 116.358 116.358 116.439 -0.081 RESID 19 (V): HA 4.423 4.423 4.004 0.419 RESID 19 (V): CA 55.230 55.230 60.157 -4.927 RESID 19 (V): CB 31.026 31.026 31.480 -0.454 RESID 20 (P): HA 4.303 4.303 4.538 -0.235 RESID 20 (P): CA 59.770 59.770 62.140 -2.370 RESID 20 (P): CB 29.553 29.553 32.395 -2.842 RESID 21 (S): N 118.882 118.882 116.700 2.182 RESID 21 (S): HA 4.084 4.084 4.241 -0.157 RESID 21 (S): CA 57.657 57.657 59.981 -2.324 RESID 21 (S): CB 60.173 60.173 63.323 -3.150 RESID 22 (G): N 109.523 109.523 108.858 0.665 RESID 22 (G): CA 42.404 42.404 44.708 -2.304 RESID 23 (L): N 123.003 123.003 119.593 3.410 RESID 23 (L): HA 4.034 4.034 4.060 -0.026 RESID 23 (L): CA 53.603 53.603 55.665 -2.062 RESID 23 (L): CB 40.071 40.071 42.602 -2.531 RESID 24 (K): N 129.004 129.004 126.848 2.156 RESID 24 (K): HA 4.510 4.510 4.506 0.004 RESID 24 (K): CA 53.237 53.237 55.001 -1.764 RESID 24 (K): CB 32.161 32.161 33.412 -1.251 RESID 25 (N): N 126.336 126.336 122.996 3.340 RESID 25 (N): HA 4.324 4.324 4.410 -0.086 RESID 25 (N): CA 51.620 51.620 53.685 -2.065 RESID 25 (N): CB 34.985 34.985 38.102 -3.117 RESID 26 (G): N 103.076 103.076 103.722 -0.646 RESID 26 (G): CA 43.549 43.549 44.978 -1.429 RESID 27 (E): N 120.878 120.878 122.006 -1.128 RESID 27 (E): HA 5.202 5.202 5.018 0.184 RESID 27 (E): CA 51.233 51.233 54.310 -3.077 RESID 27 (E): CB 30.761 30.761 31.256 -0.495 RESID 28 (L): N 128.583 128.583 128.761 -0.178 RESID 28 (L): HA 4.555 4.555 4.452 0.103 RESID 28 (L): CA 50.324 50.324 53.547 -3.223 RESID 28 (L): CB 43.517 43.517 40.283 3.233 RESID 29 (K): N 127.554 127.554 126.693 0.861 RESID 29 (K): HA 4.901 4.901 4.252 0.649 RESID 29 (K): CA 52.839 52.839 56.685 -3.846 RESID 29 (K): CB 29.523 29.523 32.829 -3.306 RESID 30 (V): N 127.915 127.915 122.439 5.476 RESID 30 (V): HA 4.184 4.184 4.390 -0.206 RESID 30 (V): CA 58.308 58.308 60.618 -2.310 RESID 30 (V): CB 32.270 32.270 36.287 -4.017 RESID 31 (E): N 125.151 125.151 124.790 0.361 RESID 31 (E): HA 4.361 4.361 4.619 -0.258 RESID 31 (E): CA 54.100 54.100 55.289 -1.189 RESID 31 (E): CB 27.703 27.703 31.127 -3.424 RESID 32 (A): N 126.271 126.271 120.188 6.083 RESID 32 (A): HA 4.016 4.016 4.312 -0.296 RESID 32 (A): CA 53.127 53.127 54.294 -1.167 RESID 32 (A): CB 15.266 15.266 18.507 -3.241 RESID 33 (E): N 113.076 113.076 115.872 -2.796 RESID 33 (E): HA 3.965 3.965 4.316 -0.351 RESID 33 (E): CA 55.985 55.985 55.958 0.027 RESID 33 (E): CB 26.929 26.929 30.199 -3.270 RESID 34 (G): N 104.905 104.905 109.277 -4.372 RESID 34 (G): CA 40.707 40.707 45.169 -4.462 RESID 35 (G): N 105.946 105.946 106.146 -0.200 RESID 35 (G): CA 42.988 42.988 44.530 -1.542 RESID 36 (S): N 116.044 116.044 116.006 0.038 RESID 36 (S): HA 5.539 5.539 5.119 0.420 RESID 36 (S): CA 54.323 54.323 57.629 -3.306 RESID 36 (S): CB 62.808 62.808 64.490 -1.681 RESID 37 (S): N 119.501 119.501 119.523 -0.022 RESID 37 (S): HA 4.712 4.712 4.840 -0.128 RESID 37 (S): CA 55.548 55.548 57.391 -1.843 RESID 37 (S): CB 63.943 63.943 66.811 -2.868 RESID 38 (L): N 125.962 125.962 123.155 2.807 RESID 38 (L): HA 5.253 5.253 4.980 0.273 RESID 38 (L): CA 51.782 51.782 54.210 -2.428 RESID 38 (L): CB 42.834 42.834 45.704 -2.870 RESID 39 (F): N 124.707 124.707 123.364 1.343 RESID 39 (F): HA 5.139 5.139 4.763 0.376 RESID 39 (F): CA 52.131 52.131 56.480 -4.349 RESID 39 (F): CB 38.952 38.952 40.845 -1.893 RESID 40 (A): N 124.994 124.994 127.764 -2.770 RESID 40 (A): HA 5.635 5.635 5.066 0.569 RESID 40 (A): CA 48.301 48.301 51.222 -2.921 RESID 40 (A): CB 19.446 19.446 19.573 -0.127 RESID 41 (C): N 125.757 125.757 124.798 0.959 RESID 41 (C): HA 4.146 4.146 3.999 0.147 RESID 41 (C): CA 56.465 56.465 60.557 -4.092 RESID 41 (C): CB 25.973 25.973 27.470 -1.497 RESID 42 (K): N 129.019 129.019 125.443 3.576 RESID 42 (K): HA 4.260 4.260 4.306 -0.046 RESID 42 (K): CA 54.851 54.851 57.813 -2.962 RESID 42 (K): CB 32.107 32.107 33.989 -1.882 RESID 43 (N): N 113.240 113.240 116.646 -3.406 RESID 43 (N): HA 4.525 4.525 4.516 0.009 RESID 43 (N): CA 50.235 50.235 53.255 -3.020 RESID 43 (N): CB 34.861 34.861 39.155 -4.294 RESID 44 (Y): N 119.335 119.335 117.500 1.835 RESID 44 (Y): HA 4.557 4.557 4.652 -0.095 RESID 44 (Y): CA 55.718 55.718 58.187 -2.469 RESID 44 (Y): CB 37.372 37.372 41.506 -4.134 RESID 45 (K): N 120.676 120.676 121.802 -1.126 RESID 45 (K): HA 4.036 4.036 4.897 -0.861 RESID 45 (K): CA 54.538 54.538 56.332 -1.794 RESID 45 (K): CB 30.233 30.233 33.093 -2.860 RESID 46 (S): N 108.797 108.797 113.978 -5.181 RESID 46 (S): HA 4.388 4.388 4.684 -0.296 RESID 46 (S): CA 53.664 53.664 58.358 -4.694 RESID 46 (S): CB 61.810 61.810 63.862 -2.052 RESID 47 (F): N 117.325 117.325 119.586 -2.261 RESID 47 (F): HA 4.642 4.642 5.419 -0.777 RESID 47 (F): CA 53.617 53.617 56.972 -3.355 RESID 47 (F): CB 37.101 37.101 42.179 -5.078 RESID 48 (W): N 117.090 117.090 116.305 0.785 RESID 48 (W): HA 5.235 5.235 5.440 -0.205 RESID 48 (W): CA 53.492 53.492 54.747 -1.255 RESID 48 (W): CB 29.895 29.895 31.642 -1.747 RESID 49 (I): N 119.682 119.682 120.782 -1.100 RESID 49 (I): HA 4.031 4.031 4.382 -0.351 RESID 49 (I): CA 60.473 60.473 61.766 -1.293 RESID 49 (I): CB 36.436 36.436 36.978 -0.542 RESID 50 (S): N 124.071 124.071 122.269 1.802 RESID 50 (S): HA 4.708 4.708 4.808 -0.100 RESID 50 (S): CA 56.110 56.110 58.179 -2.069 RESID 50 (S): CB 63.816 63.816 64.813 -0.997 RESID 51 (S): N 111.253 111.253 115.957 -4.704 RESID 51 (S): HA 4.557 4.557 4.384 0.173 RESID 51 (S): CA 55.564 55.564 57.433 -1.869 RESID 51 (S): CB 62.821 62.821 66.217 -3.396 RESID 52 (V): N 121.147 121.147 123.409 -2.262 RESID 52 (V): HA 4.731 4.731 4.867 -0.136 RESID 52 (V): CA 59.126 59.126 59.794 -0.668 RESID 52 (V): CB 32.500 32.500 34.562 -2.062 RESID 53 (K): N 126.128 126.128 125.723 0.405 RESID 53 (K): HA 5.007 5.007 4.842 0.165 RESID 53 (K): CA 51.723 51.723 54.429 -2.706 RESID 53 (K): CB 33.772 33.772 35.982 -2.210 RESID 54 (E): N 124.160 124.160 117.812 6.348 RESID 54 (E): HA 4.758 4.758 3.891 0.867 RESID 54 (E): CA 53.259 53.259 55.824 -2.565 RESID 54 (E): CB 31.059 31.059 31.724 -0.666 RESID 55 (E): N 127.218 127.218 119.069 8.149 RESID 55 (E): HA 3.908 3.908 4.491 -0.583 RESID 55 (E): CA 54.546 54.546 56.140 -1.594 RESID 55 (E): CB 25.294 25.294 30.791 -5.497 RESID 56 (G): N 104.894 104.894 108.604 -3.710 RESID 56 (G): CA 42.881 42.881 46.447 -3.566 RESID 57 (K): N 120.444 120.444 118.582 1.862 RESID 57 (K): HA 4.564 4.564 4.842 -0.278 RESID 57 (K): CA 51.959 51.959 53.826 -1.867 RESID 57 (K): CB 32.188 32.188 34.895 -2.707 RESID 58 (F): N 121.824 121.824 121.620 0.204 RESID 58 (F): HA 4.771 4.771 5.017 -0.246 RESID 58 (F): CA 56.165 56.165 56.895 -0.730 RESID 58 (F): CB 36.902 36.902 40.266 -3.364 RESID 59 (K): N 123.205 123.205 123.131 0.074 RESID 59 (K): HA 4.451 4.451 4.716 -0.265 RESID 59 (K): CA 50.985 50.985 54.936 -3.951 RESID 59 (K): CB 29.791 29.791 34.343 -4.551 RESID 60 (E): N 122.647 122.647 118.613 4.034 RESID 60 (E): HA 4.260 4.260 4.298 -0.038 RESID 60 (E): CA 53.906 53.906 55.762 -1.856 RESID 60 (E): CB 27.663 27.663 30.484 -2.821 RESID 61 (N): N 119.907 119.907 118.700 1.207 RESID 61 (N): HA 4.845 4.845 4.983 -0.138 RESID 61 (N): CA 50.752 50.752 53.252 -2.500 RESID 61 (N): CB 36.023 36.023 39.366 -3.343 RESID 62 (T): N 113.271 113.271 117.224 -3.953 RESID 62 (T): HA 4.308 4.308 4.285 0.023 RESID 62 (T): CA 59.310 59.310 62.752 -3.442 RESID 62 (T): CB 66.813 66.813 69.050 -2.237 RESID 63 (S): N 116.521 116.521 113.473 3.048 RESID 63 (S): HA 4.650 4.650 4.586 0.064 RESID 63 (S): CA 54.094 54.094 57.332 -3.238 RESID 63 (S): CB 61.617 61.617 64.598 -2.981 RESID 64 (Y): N 120.183 120.183 117.616 2.567 RESID 64 (Y): HA 4.838 4.838 4.849 -0.011 RESID 64 (Y): CA 56.403 56.403 58.200 -1.797 RESID 64 (Y): CB 36.569 36.569 39.867 -3.299 RESID 65 (K): N 115.195 115.195 115.590 -0.395 RESID 65 (K): HA 4.721 4.721 4.652 0.069 RESID 65 (K): CA 52.706 52.706 56.341 -3.635 RESID 65 (K): CB 31.820 31.820 34.977 -3.157 RESID 66 (E): N 117.231 117.231 120.335 -3.104 RESID 66 (E): HA 5.213 5.213 5.128 0.085 RESID 66 (E): CA 52.613 52.613 55.308 -2.695 RESID 66 (E): CB 30.793 30.793 33.320 -2.527 RESID 67 (F): N 121.532 121.532 120.760 0.772 RESID 67 (F): HA 4.430 4.430 4.811 -0.381 RESID 67 (F): CA 56.269 56.269 57.542 -1.273 RESID 67 (F): CB 40.275 40.275 42.792 -2.517 RESID 68 (D): N 128.157 128.157 125.388 2.769 RESID 68 (D): HA 4.428 4.428 5.020 -0.592 RESID 68 (D): CA 49.556 49.556 51.996 -2.440 RESID 68 (D): CB 38.424 38.424 40.336 -1.912 RESID 69 (G): N 114.151 114.151 110.423 3.728 RESID 69 (G): CA 40.899 40.899 44.119 -3.220 RESID 70 (G): N 113.714 113.714 110.851 2.863 RESID 70 (G): CA 43.994 43.994 46.223 -2.229 RESID 71 (W): N 117.823 117.823 117.217 0.606 RESID 71 (W): HA 4.808 4.808 5.245 -0.437 RESID 71 (W): CA 52.777 52.777 55.225 -2.448 RESID 71 (W): CB 25.645 25.645 30.925 -5.280 RESID 72 (Y): N 114.204 114.204 121.300 -7.096 RESID 72 (Y): HA 5.125 5.125 5.009 0.116 RESID 72 (Y): CA 51.435 51.435 57.286 -5.851 RESID 72 (Y): CB 38.620 38.620 41.222 -2.602 RESID 73 (L): N 121.469 121.469 125.625 -4.156 RESID 73 (L): HA 4.767 4.767 5.303 -0.536 RESID 73 (L): CA 51.332 51.332 53.168 -1.836 RESID 73 (L): CB 43.403 43.403 46.474 -3.071 RESID 74 (V): N 124.558 124.558 124.137 0.421 RESID 74 (V): HA 4.783 4.783 4.836 -0.053 RESID 74 (V): CA 57.812 57.812 60.343 -2.531 RESID 74 (V): CB 31.820 31.820 35.002 -3.182 RESID 75 (K): N 125.824 125.824 125.105 0.719 RESID 75 (K): HA 5.110 5.110 5.261 -0.151 RESID 75 (K): CA 52.804 52.804 55.341 -2.537 RESID 75 (K): CB 34.575 34.575 37.152 -2.577 RESID 76 (I): N 124.647 124.647 124.880 -0.233 RESID 76 (I): HA 5.078 5.078 4.434 0.644 RESID 76 (I): CA 57.367 57.367 61.386 -4.019 RESID 76 (I): CB 37.593 37.593 39.250 -1.657 RESID 77 (E): N 128.081 128.081 123.646 4.435 RESID 77 (E): HA 4.444 4.444 4.523 -0.079 RESID 77 (E): CA 52.471 52.471 54.967 -2.495 RESID 77 (E): CB 29.914 29.914 31.682 -1.768 RESID 78 (D): N 126.158 126.158 119.168 6.990 RESID 78 (D): HA 4.100 4.100 4.339 -0.239 RESID 78 (D): CA 54.063 54.063 57.297 -3.234 RESID 78 (D): CB 36.738 36.738 41.178 -4.440 RESID 79 (N): N 118.653 118.653 110.665 7.988 RESID 79 (N): HA 4.646 4.646 4.903 -0.257 RESID 79 (N): CA 51.209 51.209 53.112 -1.903 RESID 79 (N): CB 35.350 35.350 40.427 -5.077 RESID 80 (E): N 120.378 120.378 121.769 -1.391 RESID 80 (E): HA 5.509 5.509 5.125 0.384 RESID 80 (E): CA 52.860 52.860 56.287 -3.427 RESID 80 (E): CB 29.673 29.673 30.993 -1.320 RESID 81 (L): N 125.771 125.771 127.367 -1.596 RESID 81 (L): HA 4.966 4.966 5.476 -0.510 RESID 81 (L): CA 51.014 51.014 53.473 -2.459 RESID 81 (L): CB 42.550 42.550 44.824 -2.274 RESID 82 (K): N 128.076 128.076 125.962 2.114 RESID 82 (K): HA 5.245 5.245 5.326 -0.081 RESID 82 (K): CA 52.332 52.332 54.768 -2.436 RESID 82 (K): CB 32.179 32.179 35.839 -3.660 RESID 83 (V): N 124.216 124.216 122.307 1.909 RESID 83 (V): HA 4.908 4.908 5.119 -0.211 RESID 83 (V): CA 58.380 58.380 59.676 -1.296 RESID 83 (V): CB 32.168 32.168 35.124 -2.956 RESID 84 (I): N 129.084 129.084 128.750 0.334 RESID 84 (I): HA 4.530 4.530 4.529 0.001 RESID 84 (I): CA 58.406 58.406 59.808 -1.402 RESID 84 (I): CB 38.166 38.166 41.202 -3.036 RESID 85 (I): N 127.360 127.360 122.616 4.744 RESID 85 (I): HA 4.585 4.585 4.569 0.016 RESID 85 (I): CA 58.460 58.460 59.586 -1.126 RESID 85 (I): CB 38.498 38.498 40.418 -1.920 RESID 86 (N): N 128.337 128.337 125.530 2.807 RESID 86 (N): HA 4.766 4.766 4.745 0.021 RESID 86 (N): CA 50.182 50.182 53.384 -3.202 RESID 86 (N): CB 36.891 36.891 39.421 -2.530 RESID 87 (R): N 119.368 119.368 120.677 -1.309 RESID 87 (R): HA 3.991 3.991 4.192 -0.201 RESID 87 (R): CA 54.198 54.198 56.915 -2.717 RESID 87 (R): CB 28.403 28.403 30.669 -2.266 RESID 88 (N): N 125.082 125.082 123.949 1.133 RESID 88 (N): HA 4.725 4.725 4.537 0.188 RESID 88 (N): CA 49.103 49.103 53.332 -4.229 RESID 88 (N): CB 34.757 34.757 38.751 -3.994 RESID 89 (E): N 125.309 125.309 122.988 2.321 RESID 89 (E): HA 4.358 4.358 4.391 -0.033 RESID 89 (E): CA 53.013 53.013 56.377 -3.364 RESID 89 (E): CB 27.084 27.084 29.366 -2.281 RESID 90 (T): N 112.516 112.516 112.906 -0.390 RESID 90 (T): HA 4.534 4.534 4.640 -0.106 RESID 90 (T): CA 58.161 58.161 59.581 -1.420 RESID 90 (T): CB 68.409 68.409 72.359 -3.950 RESID 91 (N): N 116.717 116.717 118.142 -1.425 RESID 91 (N): HA 4.707 4.707 4.747 -0.040 RESID 91 (N): CA 49.796 49.796 53.515 -3.719 RESID 91 (N): CB 35.474 35.474 38.327 -2.853 RESID 92 (A): N 122.025 122.025 122.305 -0.280 RESID 92 (A): HA 4.636 4.636 4.552 0.084 RESID 92 (A): CA 48.049 48.049 50.419 -2.370 RESID 92 (A): CB 19.716 19.716 21.285 -1.569 RESID 93 (S): N 115.895 115.895 118.301 -2.406 RESID 93 (S): HA 4.536 4.536 5.071 -0.535 RESID 93 (S): CA 54.865 54.865 57.985 -3.120 RESID 93 (S): CB 61.292 61.292 64.689 -3.397 RESID 94 (R): N 119.529 119.529 119.894 -0.365 RESID 94 (R): HA 4.914 4.914 5.016 -0.102 RESID 94 (R): CA 52.096 52.096 54.651 -2.555 RESID 94 (R): CB 29.512 29.512 33.040 -3.528 RESID 95 (S): N 114.542 114.542 113.400 1.142 RESID 95 (S): HA 5.926 5.926 5.121 0.805 RESID 95 (S): CA 54.219 54.219 57.766 -3.547 RESID 95 (S): CB 65.271 65.271 66.183 -0.912 RESID 96 (F): N 117.183 117.183 119.213 -2.030 RESID 96 (F): HA 5.338 5.338 5.153 0.185 RESID 96 (F): CA 54.480 54.480 56.605 -2.125 RESID 96 (F): CB 38.868 38.868 43.943 -5.075 RESID 97 (T): N 115.263 115.263 117.687 -2.424 RESID 97 (T): HA 5.250 5.250 5.073 0.177 RESID 97 (T): CA 58.178 58.178 61.905 -3.727 RESID 97 (T): CB 69.068 69.068 71.740 -2.672 RESID 98 (V): N 125.442 125.442 126.434 -0.992 RESID 98 (V): HA 4.857 4.857 4.604 0.253 RESID 98 (V): CA 57.409 57.409 60.829 -3.420 RESID 98 (V): CB 32.929 32.929 34.651 -1.722 RESID 99 (C): N 127.111 127.111 126.758 0.353 RESID 99 (C): HA 5.346 5.346 5.488 -0.142 RESID 99 (C): CA 53.951 53.951 56.008 -2.058 RESID 99 (C): CB 25.942 25.942 30.983 -5.041 RESID 100 (V): N 120.146 120.146 120.230 -0.084 RESID 100 (V): HA 5.383 5.383 5.160 0.223 RESID 100 (V): CA 55.713 55.713 59.155 -3.442 RESID 100 (V): CB 32.643 32.643 35.423 -2.780 RESID 101 (E): N 118.807 118.807 119.953 -1.146 RESID 101 (E): HA 4.752 4.752 4.704 0.048 RESID 101 (E): CA 51.435 51.435 53.954 -2.519 RESID 101 (E): CB 31.721 31.721 33.598 -1.877 RESID 102 (A): N 124.088 124.088 126.719 -2.631 RESID 102 (A): HA 3.857 3.857 4.969 -1.112 RESID 102 (A): CA 47.878 47.878 50.300 -2.422 RESID 102 (A): CB 18.025 18.025 19.352 -1.327 RESID 103 (G): N 111.186 111.186 109.404 1.782 RESID 103 (G): CA 44.643 44.643 46.821 -2.178 RESID 104 (N): N 123.092 123.092 122.307 0.785 RESID 104 (N): HA 4.672 4.672 4.850 -0.178 RESID 104 (N): CA 50.696 50.696 52.996 -2.300 RESID 104 (N): CB 36.407 36.407 39.382 -2.975 RESID 105 (A): N 122.653 122.653 119.022 3.631 RESID 105 (A): HA 4.431 4.431 4.359 0.072 RESID 105 (A): CA 48.668 48.668 51.385 -2.717 RESID 105 (A): CB 18.936 18.936 20.147 -1.211 RESID 106 (F): N 116.011 116.011 113.120 2.891 RESID 106 (F): HA 5.417 5.417 4.750 0.667 RESID 106 (F): CA 53.558 53.558 56.764 -3.206 RESID 106 (F): CB 40.484 40.484 41.861 -1.377 RESID 107 (D): N 121.992 121.992 119.670 2.322 RESID 107 (D): HA 4.594 4.594 4.719 -0.125 RESID 107 (D): CA 50.524 50.524 52.681 -2.157 RESID 107 (D): CB 43.091 43.091 44.784 -1.693 RESID 108 (E): N 119.354 119.354 122.316 -2.962 RESID 108 (E): HA 5.009 5.009 4.834 0.175 RESID 108 (E): CA 51.988 51.988 54.904 -2.916 RESID 108 (E): CB 31.317 31.317 32.793 -1.476 RESID 109 (F): N 122.098 122.098 124.680 -2.582 RESID 109 (F): HA 4.958 4.958 5.038 -0.080 RESID 109 (F): CA 52.787 52.787 55.605 -2.818 RESID 109 (F): CB 40.443 40.443 40.813 -0.370 RESID 110 (K): N 124.500 124.500 123.700 0.800 RESID 110 (K): HA 4.692 4.692 4.843 -0.151 RESID 110 (K): CA 51.891 51.891 56.550 -4.659 RESID 110 (K): CB 33.012 33.012 33.385 -0.373 RESID 111 (F): N 125.010 125.010 120.635 4.375 RESID 111 (F): HA 4.754 4.754 5.646 -0.892 RESID 111 (F): CA 58.184 58.184 56.454 1.730 RESID 111 (F): CB 38.380 38.380 43.416 -5.036 RESID 112 (V): N 122.957 122.957 115.834 7.123 RESID 112 (V): HA 4.440 4.440 5.031 -0.591 RESID 112 (V): CA 58.256 58.256 59.446 -1.190 RESID 112 (V): CB 31.093 31.093 33.909 -2.816 RESID 113 (Q): N 130.864 130.864 120.945 9.919 RESID 113 (Q): HA 5.319 5.319 4.939 0.380 RESID 113 (Q): CA 51.119 51.119 54.531 -3.412 RESID 113 (Q): CB 28.164 28.164 33.232 -5.068 RESID 114 (D): N 126.272 126.272 126.966 -0.694 RESID 114 (D): HA 4.327 4.327 4.611 -0.284 RESID 114 (D): CA 51.773 51.773 55.648 -3.874 RESID 114 (D): CB 39.855 39.855 42.544 -2.689 RESID 115 (A): N 120.134 120.134 121.551 -1.417 RESID 115 (A): HA 3.699 3.699 4.236 -0.537 RESID 115 (A): CA 48.901 48.901 52.138 -3.237 RESID 115 (A): CB 17.751 17.751 19.927 -2.176 RESID 116 (A): N 121.377 121.377 124.751 -3.374 RESID 116 (A): HA 3.953 3.953 4.317 -0.364 RESID 116 (A): CA 49.988 49.988 51.465 -1.477 RESID 116 (A): CB 16.200 16.200 19.168 -2.968 RESID 117 (K): N 121.536 121.536 126.475 -4.939 RESID 117 (K): HA 4.139 4.139 4.260 -0.121 RESID 117 (K): CA 53.646 53.646 56.263 -2.617 RESID 117 (K): CB 30.579 30.579 31.519 -0.940 N HA C CA CB H RESID 6 (D): 0.325 0.096 ----- -3.514 -2.376 ----- RESID 7 (P): ----- -0.082 ----- -3.099 -2.957 ----- RESID 8 (D): 4.762 -0.205 ----- -2.323 -3.073 ----- RESID 9 (G): 0.264 ----- ----- -3.211 ----- ----- RESID 10 (L): 1.402 -0.636 ----- -0.324 -4.001 ----- RESID 11 (A): 2.692 -0.219 ----- -2.180 -2.329 ----- RESID 12 (D): -2.364 -0.144 ----- -2.113 -4.116 ----- RESID 13 (P): ----- -0.078 ----- -2.970 -3.083 ----- RESID 14 (M): 0.133 -0.742 ----- -0.340 -1.014 ----- RESID 15 (K): -1.925 -0.270 ----- -3.599 -0.384 ----- RESID 16 (W): -0.902 0.207 ----- -4.331 -2.034 ----- RESID 17 (S): 4.619 -0.219 ----- -2.820 -3.528 ----- RESID 18 (K): -0.128 0.192 ----- -1.294 -0.542 ----- RESID 19 (V): -0.081 0.419 ----- -4.927 -0.454 ----- RESID 20 (P): ----- -0.235 ----- -2.370 -2.842 ----- RESID 21 (S): 2.182 -0.157 ----- -2.324 -3.150 ----- RESID 22 (G): 0.665 ----- ----- -2.304 ----- ----- RESID 23 (L): 3.410 -0.026 ----- -2.062 -2.531 ----- RESID 24 (K): 2.156 0.004 ----- -1.764 -1.251 ----- RESID 25 (N): 3.340 -0.086 ----- -2.065 -3.117 ----- RESID 26 (G): -0.646 ----- ----- -1.429 ----- ----- RESID 27 (E): -1.128 0.184 ----- -3.077 -0.495 ----- RESID 28 (L): -0.178 0.103 ----- -3.223 3.233 ----- RESID 29 (K): 0.861 0.649 ----- -3.846 -3.306 ----- RESID 30 (V): 5.476 -0.206 ----- -2.310 -4.017 ----- RESID 31 (E): 0.361 -0.258 ----- -1.189 -3.424 ----- RESID 32 (A): 6.083 -0.296 ----- -1.167 -3.241 ----- RESID 33 (E): -2.796 -0.351 ----- 0.027 -3.270 ----- RESID 34 (G): -4.372 ----- ----- -4.462 ----- ----- RESID 35 (G): -0.200 ----- ----- -1.542 ----- ----- RESID 36 (S): 0.038 0.420 ----- -3.306 -1.681 ----- RESID 37 (S): -0.022 -0.128 ----- -1.843 -2.868 ----- RESID 38 (L): 2.807 0.273 ----- -2.428 -2.870 ----- RESID 39 (F): 1.343 0.376 ----- -4.349 -1.893 ----- RESID 40 (A): -2.770 0.569 ----- -2.921 -0.127 ----- RESID 41 (C): 0.959 0.147 ----- -4.092 -1.497 ----- RESID 42 (K): 3.576 -0.046 ----- -2.962 -1.882 ----- RESID 43 (N): -3.406 0.009 ----- -3.020 -4.294 ----- RESID 44 (Y): 1.835 -0.095 ----- -2.469 -4.134 ----- RESID 45 (K): -1.126 -0.861 ----- -1.794 -2.860 ----- RESID 46 (S): -5.181 -0.296 ----- -4.694 -2.052 ----- RESID 47 (F): -2.261 -0.777 ----- -3.355 -5.078 ----- RESID 48 (W): 0.785 -0.205 ----- -1.255 -1.747 ----- RESID 49 (I): -1.100 -0.351 ----- -1.293 -0.542 ----- RESID 50 (S): 1.802 -0.100 ----- -2.069 -0.997 ----- RESID 51 (S): -4.704 0.173 ----- -1.869 -3.396 ----- RESID 52 (V): -2.262 -0.136 ----- -0.668 -2.062 ----- RESID 53 (K): 0.405 0.165 ----- -2.706 -2.210 ----- RESID 54 (E): 6.348 0.867 ----- -2.565 -0.666 ----- RESID 55 (E): 8.149 -0.583 ----- -1.594 -5.497 ----- RESID 56 (G): -3.710 ----- ----- -3.566 ----- ----- RESID 57 (K): 1.862 -0.278 ----- -1.867 -2.707 ----- RESID 58 (F): 0.204 -0.246 ----- -0.730 -3.364 ----- RESID 59 (K): 0.074 -0.265 ----- -3.951 -4.551 ----- RESID 60 (E): 4.034 -0.038 ----- -1.856 -2.821 ----- RESID 61 (N): 1.207 -0.138 ----- -2.500 -3.343 ----- RESID 62 (T): -3.953 0.023 ----- -3.442 -2.237 ----- RESID 63 (S): 3.048 0.064 ----- -3.238 -2.981 ----- RESID 64 (Y): 2.567 -0.011 ----- -1.797 -3.299 ----- RESID 65 (K): -0.395 0.069 ----- -3.635 -3.157 ----- RESID 66 (E): -3.104 0.085 ----- -2.695 -2.527 ----- RESID 67 (F): 0.772 -0.381 ----- -1.273 -2.517 ----- RESID 68 (D): 2.769 -0.592 ----- -2.440 -1.912 ----- RESID 69 (G): 3.728 ----- ----- -3.220 ----- ----- RESID 70 (G): 2.863 ----- ----- -2.229 ----- ----- RESID 71 (W): 0.606 -0.437 ----- -2.448 -5.280 ----- RESID 72 (Y): -7.096 0.116 ----- -5.851 -2.602 ----- RESID 73 (L): -4.156 -0.536 ----- -1.836 -3.071 ----- RESID 74 (V): 0.421 -0.053 ----- -2.531 -3.182 ----- RESID 75 (K): 0.719 -0.151 ----- -2.537 -2.577 ----- RESID 76 (I): -0.233 0.644 ----- -4.019 -1.657 ----- RESID 77 (E): 4.435 -0.079 ----- -2.495 -1.768 ----- RESID 78 (D): 6.990 -0.239 ----- -3.234 -4.440 ----- RESID 79 (N): 7.988 -0.257 ----- -1.903 -5.077 ----- RESID 80 (E): -1.391 0.384 ----- -3.427 -1.320 ----- RESID 81 (L): -1.596 -0.510 ----- -2.459 -2.274 ----- RESID 82 (K): 2.114 -0.081 ----- -2.436 -3.660 ----- RESID 83 (V): 1.909 -0.211 ----- -1.296 -2.956 ----- RESID 84 (I): 0.334 0.001 ----- -1.402 -3.036 ----- RESID 85 (I): 4.744 0.016 ----- -1.126 -1.920 ----- RESID 86 (N): 2.807 0.021 ----- -3.202 -2.530 ----- RESID 87 (R): -1.309 -0.201 ----- -2.717 -2.266 ----- RESID 88 (N): 1.133 0.188 ----- -4.229 -3.994 ----- RESID 89 (E): 2.321 -0.033 ----- -3.364 -2.281 ----- RESID 90 (T): -0.390 -0.106 ----- -1.420 -3.950 ----- RESID 91 (N): -1.425 -0.040 ----- -3.719 -2.853 ----- RESID 92 (A): -0.280 0.084 ----- -2.370 -1.569 ----- RESID 93 (S): -2.406 -0.535 ----- -3.120 -3.397 ----- RESID 94 (R): -0.365 -0.102 ----- -2.555 -3.528 ----- RESID 95 (S): 1.142 0.805 ----- -3.547 -0.912 ----- RESID 96 (F): -2.030 0.185 ----- -2.125 -5.075 ----- RESID 97 (T): -2.424 0.177 ----- -3.727 -2.672 ----- RESID 98 (V): -0.992 0.253 ----- -3.420 -1.722 ----- RESID 99 (C): 0.353 -0.142 ----- -2.058 -5.041 ----- RESID 100 (V): -0.084 0.223 ----- -3.442 -2.780 ----- RESID 101 (E): -1.146 0.048 ----- -2.519 -1.877 ----- RESID 102 (A): -2.631 -1.112 ----- -2.422 -1.327 ----- RESID 103 (G): 1.782 ----- ----- -2.178 ----- ----- RESID 104 (N): 0.785 -0.178 ----- -2.300 -2.975 ----- RESID 105 (A): 3.631 0.072 ----- -2.717 -1.211 ----- RESID 106 (F): 2.891 0.667 ----- -3.206 -1.377 ----- RESID 107 (D): 2.322 -0.125 ----- -2.157 -1.693 ----- RESID 108 (E): -2.962 0.175 ----- -2.916 -1.476 ----- RESID 109 (F): -2.582 -0.080 ----- -2.818 -0.370 ----- RESID 110 (K): 0.800 -0.151 ----- -4.659 -0.373 ----- RESID 111 (F): 4.375 -0.892 ----- 1.730 -5.036 ----- RESID 112 (V): 7.123 -0.591 ----- -1.190 -2.816 ----- RESID 113 (Q): 9.919 0.380 ----- -3.412 -5.068 ----- RESID 114 (D): -0.694 -0.284 ----- -3.874 -2.689 ----- RESID 115 (A): -1.417 -0.537 ----- -3.237 -2.176 ----- RESID 116 (A): -3.374 -0.364 ----- -1.477 -2.968 ----- RESID 117 (K): -4.939 -0.121 ----- -2.617 -0.940 ----- DATA CS_STAT_INFO N RMS: 3.100 ppm Count: 110 Average Difference: -0.628 +/- 3.050 ppm DATA CS_STAT_INFO HA RMS: 0.444 ppm Count: 112 Average Difference: 0.106 +/- 0.433 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.794 ppm Count: 113 Average Difference: 2.564 +/- 1.115 ppm DATA CS_STAT_INFO CB RMS: 2.918 ppm Count: 104 Average Difference: 2.578 +/- 1.372 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.267 116.267 113.957 2.310 RESID 5 (S): HA 4.349 4.349 4.712 -0.363 RESID 5 (S): CA 55.478 55.478 57.635 -2.156 RESID 5 (S): CB 61.191 61.191 65.227 -4.036 RESID 6 (D): N 123.039 123.039 123.345 -0.306 RESID 6 (D): HA 4.827 4.827 4.722 0.105 RESID 6 (D): CA 49.671 49.671 53.292 -3.622 RESID 6 (D): CB 38.656 38.656 41.005 -2.349 RESID 7 (P): HA 4.317 4.317 4.373 -0.056 RESID 7 (P): CA 61.147 61.147 64.124 -2.977 RESID 7 (P): CB 29.478 29.478 32.507 -3.029 RESID 8 (D): N 119.159 119.159 115.809 3.350 RESID 8 (D): HA 4.565 4.565 4.647 -0.082 RESID 8 (D): CA 51.860 51.860 53.941 -2.082 RESID 8 (D): CB 38.725 38.725 40.911 -2.187 RESID 9 (G): N 108.837 108.837 108.148 0.689 RESID 9 (G): CA 43.136 43.136 45.571 -2.435 RESID 10 (L): N 121.571 121.571 118.690 2.881 RESID 10 (L): HA 4.267 4.267 4.447 -0.180 RESID 10 (L): CA 52.391 52.391 54.590 -2.199 RESID 10 (L): CB 39.863 39.863 42.632 -2.769 RESID 11 (A): N 125.169 125.169 121.642 3.527 RESID 11 (A): HA 4.336 4.336 4.532 -0.196 RESID 11 (A): CA 48.984 48.984 51.310 -2.326 RESID 11 (A): CB 17.182 17.182 20.518 -3.336 RESID 12 (D): N 122.672 122.672 120.665 2.007 RESID 12 (D): HA 4.736 4.736 5.129 -0.393 RESID 12 (D): CA 49.702 49.702 51.802 -2.100 RESID 12 (D): CB 37.831 37.831 43.494 -5.663 RESID 13 (P): HA 4.304 4.304 4.458 -0.154 RESID 13 (P): CA 59.600 59.600 62.711 -3.111 RESID 13 (P): CB 29.516 29.516 32.608 -3.092 RESID 14 (M): N 120.151 120.151 116.030 4.121 RESID 14 (M): HA 3.780 3.780 4.698 -0.918 RESID 14 (M): CA 55.822 55.822 55.197 0.625 RESID 14 (M): CB 30.909 30.909 31.536 -0.627 RESID 15 (K): N 123.897 123.897 122.370 1.527 RESID 15 (K): HA 4.457 4.457 4.430 0.027 RESID 15 (K): CA 51.407 51.407 55.920 -4.513 RESID 15 (K): CB 32.453 32.453 33.739 -1.286 RESID 16 (W): N 125.776 125.776 124.414 1.362 RESID 16 (W): HA 5.075 5.075 5.408 -0.333 RESID 16 (W): CA 53.652 53.652 56.268 -2.616 RESID 16 (W): CB 28.000 28.000 30.642 -2.642 RESID 17 (S): N 120.772 120.772 119.049 1.723 RESID 17 (S): HA 4.403 4.403 4.576 -0.173 RESID 17 (S): CA 56.167 56.167 58.438 -2.271 RESID 17 (S): CB 60.833 60.833 63.307 -2.474 RESID 18 (K): N 121.096 121.096 120.022 1.074 RESID 18 (K): HA 4.718 4.718 4.589 0.129 RESID 18 (K): CA 53.735 53.735 55.260 -1.525 RESID 18 (K): CB 32.917 32.917 35.780 -2.863 RESID 19 (V): N 116.358 116.358 118.862 -2.504 RESID 19 (V): HA 4.423 4.423 4.575 -0.152 RESID 19 (V): CA 55.230 55.230 58.392 -3.162 RESID 19 (V): CB 31.026 31.026 32.894 -1.868 RESID 20 (P): HA 4.303 4.303 4.464 -0.161 RESID 20 (P): CA 59.770 59.770 62.440 -2.670 RESID 20 (P): CB 29.553 29.553 32.463 -2.910 RESID 21 (S): N 118.882 118.882 116.660 2.222 RESID 21 (S): HA 4.084 4.084 4.251 -0.167 RESID 21 (S): CA 57.657 57.657 60.252 -2.595 RESID 21 (S): CB 60.173 60.173 63.397 -3.224 RESID 22 (G): N 109.523 109.523 108.782 0.741 RESID 22 (G): CA 42.404 42.404 44.659 -2.255 RESID 23 (L): N 123.003 123.003 121.928 1.075 RESID 23 (L): HA 4.034 4.034 4.283 -0.249 RESID 23 (L): CA 53.603 53.603 55.639 -2.036 RESID 23 (L): CB 40.071 40.071 42.237 -2.166 RESID 24 (K): N 129.004 129.004 128.579 0.425 RESID 24 (K): HA 4.510 4.510 4.522 -0.012 RESID 24 (K): CA 53.237 53.237 55.575 -2.338 RESID 24 (K): CB 32.161 32.161 33.750 -1.589 RESID 25 (N): N 126.336 126.336 124.247 2.089 RESID 25 (N): HA 4.324 4.324 4.444 -0.120 RESID 25 (N): CA 51.620 51.620 53.510 -1.890 RESID 25 (N): CB 34.985 34.985 37.962 -2.977 RESID 26 (G): N 103.076 103.076 102.537 0.539 RESID 26 (G): CA 43.549 43.549 44.849 -1.300 RESID 27 (E): N 120.878 120.878 121.873 -0.995 RESID 27 (E): HA 5.202 5.202 5.043 0.159 RESID 27 (E): CA 51.233 51.233 55.791 -4.558 RESID 27 (E): CB 30.761 30.761 31.827 -1.066 RESID 28 (L): N 128.583 128.583 122.771 5.812 RESID 28 (L): HA 4.555 4.555 4.810 -0.255 RESID 28 (L): CA 50.324 50.324 54.470 -4.146 RESID 28 (L): CB 43.517 43.517 45.125 -1.608 RESID 29 (K): N 127.554 127.554 124.851 2.703 RESID 29 (K): HA 4.901 4.901 4.545 0.356 RESID 29 (K): CA 52.839 52.839 55.914 -3.075 RESID 29 (K): CB 29.523 29.523 32.875 -3.352 RESID 30 (V): N 127.915 127.915 124.526 3.389 RESID 30 (V): HA 4.184 4.184 4.506 -0.322 RESID 30 (V): CA 58.308 58.308 60.308 -2.000 RESID 30 (V): CB 32.270 32.270 35.410 -3.140 RESID 31 (E): N 125.151 125.151 124.421 0.730 RESID 31 (E): HA 4.361 4.361 4.703 -0.342 RESID 31 (E): CA 54.100 54.100 54.591 -0.491 RESID 31 (E): CB 27.703 27.703 31.876 -4.173 RESID 32 (A): N 126.271 126.271 122.475 3.796 RESID 32 (A): HA 4.016 4.016 4.227 -0.211 RESID 32 (A): CA 53.127 53.127 52.722 0.405 RESID 32 (A): CB 15.266 15.266 17.044 -1.778 RESID 33 (E): N 113.076 113.076 115.492 -2.416 RESID 33 (E): HA 3.965 3.965 4.462 -0.497 RESID 33 (E): CA 55.985 55.985 56.075 -0.090 RESID 33 (E): CB 26.929 26.929 32.501 -5.572 RESID 34 (G): N 104.905 104.905 109.058 -4.153 RESID 34 (G): CA 40.707 40.707 45.113 -4.406 RESID 35 (G): N 105.946 105.946 104.690 1.256 RESID 35 (G): CA 42.988 42.988 45.072 -2.084 RESID 36 (S): N 116.044 116.044 114.099 1.945 RESID 36 (S): HA 5.539 5.539 5.430 0.109 RESID 36 (S): CA 54.323 54.323 56.912 -2.589 RESID 36 (S): CB 62.808 62.808 66.411 -3.603 RESID 37 (S): N 119.501 119.501 116.629 2.872 RESID 37 (S): HA 4.712 4.712 4.721 -0.009 RESID 37 (S): CA 55.548 55.548 57.672 -2.124 RESID 37 (S): CB 63.943 63.943 65.557 -1.614 RESID 38 (L): N 125.962 125.962 121.865 4.097 RESID 38 (L): HA 5.253 5.253 5.058 0.195 RESID 38 (L): CA 51.782 51.782 54.790 -3.008 RESID 38 (L): CB 42.834 42.834 46.021 -3.187 RESID 39 (F): N 124.707 124.707 122.889 1.818 RESID 39 (F): HA 5.139 5.139 5.258 -0.119 RESID 39 (F): CA 52.131 52.131 55.841 -3.710 RESID 39 (F): CB 38.952 38.952 42.315 -3.363 RESID 40 (A): N 124.994 124.994 127.495 -2.501 RESID 40 (A): HA 5.635 5.635 5.324 0.311 RESID 40 (A): CA 48.301 48.301 50.117 -1.816 RESID 40 (A): CB 19.446 19.446 20.134 -0.688 RESID 41 (C): N 125.757 125.757 124.297 1.460 RESID 41 (C): HA 4.146 4.146 4.315 -0.169 RESID 41 (C): CA 56.465 56.465 59.714 -3.249 RESID 41 (C): CB 25.973 25.973 27.903 -1.930 RESID 42 (K): N 129.019 129.019 127.188 1.831 RESID 42 (K): HA 4.260 4.260 4.519 -0.259 RESID 42 (K): CA 54.851 54.851 56.174 -1.323 RESID 42 (K): CB 32.107 32.107 33.099 -0.992 RESID 43 (N): N 113.240 113.240 115.101 -1.861 RESID 43 (N): HA 4.525 4.525 4.619 -0.094 RESID 43 (N): CA 50.235 50.235 53.102 -2.867 RESID 43 (N): CB 34.861 34.861 39.461 -4.600 RESID 44 (Y): N 119.335 119.335 119.755 -0.420 RESID 44 (Y): HA 4.557 4.557 4.558 -0.001 RESID 44 (Y): CA 55.718 55.718 57.917 -2.199 RESID 44 (Y): CB 37.372 37.372 41.790 -4.418 RESID 45 (K): N 120.676 120.676 122.016 -1.340 RESID 45 (K): HA 4.036 4.036 4.684 -0.648 RESID 45 (K): CA 54.538 54.538 56.032 -1.494 RESID 45 (K): CB 30.233 30.233 32.864 -2.631 RESID 46 (S): N 108.797 108.797 114.713 -5.916 RESID 46 (S): HA 4.388 4.388 4.662 -0.274 RESID 46 (S): CA 53.664 53.664 58.245 -4.581 RESID 46 (S): CB 61.810 61.810 63.961 -2.151 RESID 47 (F): N 117.325 117.325 119.635 -2.310 RESID 47 (F): HA 4.642 4.642 5.391 -0.749 RESID 47 (F): CA 53.617 53.617 56.837 -3.220 RESID 47 (F): CB 37.101 37.101 42.373 -5.271 RESID 48 (W): N 117.090 117.090 118.259 -1.169 RESID 48 (W): HA 5.235 5.235 5.432 -0.197 RESID 48 (W): CA 53.492 53.492 55.082 -1.590 RESID 48 (W): CB 29.895 29.895 31.516 -1.621 RESID 49 (I): N 119.682 119.682 120.781 -1.099 RESID 49 (I): HA 4.031 4.031 4.162 -0.131 RESID 49 (I): CA 60.473 60.473 62.109 -1.636 RESID 49 (I): CB 36.436 36.436 36.502 -0.066 RESID 50 (S): N 124.071 124.071 121.872 2.199 RESID 50 (S): HA 4.708 4.708 4.772 -0.064 RESID 50 (S): CA 56.110 56.110 58.002 -1.892 RESID 50 (S): CB 63.816 63.816 65.446 -1.630 RESID 51 (S): N 111.253 111.253 115.507 -4.254 RESID 51 (S): HA 4.557 4.557 4.856 -0.299 RESID 51 (S): CA 55.564 55.564 57.304 -1.740 RESID 51 (S): CB 62.821 62.821 66.791 -3.970 RESID 52 (V): N 121.147 121.147 121.525 -0.378 RESID 52 (V): HA 4.731 4.731 4.729 0.002 RESID 52 (V): CA 59.126 59.126 59.680 -0.554 RESID 52 (V): CB 32.500 32.500 34.925 -2.425 RESID 53 (K): N 126.128 126.128 124.932 1.196 RESID 53 (K): HA 5.007 5.007 4.923 0.084 RESID 53 (K): CA 51.723 51.723 54.257 -2.534 RESID 53 (K): CB 33.772 33.772 35.415 -1.643 RESID 54 (E): N 124.160 124.160 122.281 1.879 RESID 54 (E): HA 4.758 4.758 3.995 0.763 RESID 54 (E): CA 53.259 53.259 55.594 -2.335 RESID 54 (E): CB 31.059 31.059 31.807 -0.748 RESID 55 (E): N 127.218 127.218 119.010 8.208 RESID 55 (E): HA 3.908 3.908 4.447 -0.539 RESID 55 (E): CA 54.546 54.546 56.493 -1.947 RESID 55 (E): CB 25.294 25.294 30.192 -4.898 RESID 56 (G): N 104.894 104.894 108.345 -3.451 RESID 56 (G): CA 42.881 42.881 46.584 -3.703 RESID 57 (K): N 120.444 120.444 118.121 2.323 RESID 57 (K): HA 4.564 4.564 4.699 -0.135 RESID 57 (K): CA 51.959 51.959 53.839 -1.880 RESID 57 (K): CB 32.188 32.188 34.870 -2.682 RESID 58 (F): N 121.824 121.824 120.087 1.737 RESID 58 (F): HA 4.771 4.771 5.143 -0.372 RESID 58 (F): CA 56.165 56.165 56.093 0.072 RESID 58 (F): CB 36.902 36.902 40.139 -3.237 RESID 59 (K): N 123.205 123.205 120.350 2.855 RESID 59 (K): HA 4.451 4.451 4.827 -0.376 RESID 59 (K): CA 50.985 50.985 54.923 -3.938 RESID 59 (K): CB 29.791 29.791 34.292 -4.501 RESID 60 (E): N 122.647 122.647 119.107 3.540 RESID 60 (E): HA 4.260 4.260 4.097 0.163 RESID 60 (E): CA 53.906 53.906 56.623 -2.716 RESID 60 (E): CB 27.663 27.663 30.172 -2.509 RESID 61 (N): N 119.907 119.907 116.866 3.041 RESID 61 (N): HA 4.845 4.845 4.817 0.028 RESID 61 (N): CA 50.752 50.752 52.739 -1.987 RESID 61 (N): CB 36.023 36.023 39.900 -3.877 RESID 62 (T): N 113.271 113.271 115.703 -2.432 RESID 62 (T): HA 4.308 4.308 4.313 -0.005 RESID 62 (T): CA 59.310 59.310 63.209 -3.899 RESID 62 (T): CB 66.813 66.813 68.963 -2.150 RESID 63 (S): N 116.521 116.521 115.007 1.514 RESID 63 (S): HA 4.650 4.650 4.258 0.392 RESID 63 (S): CA 54.094 54.094 57.461 -3.367 RESID 63 (S): CB 61.617 61.617 64.605 -2.987 RESID 64 (Y): N 120.183 120.183 117.740 2.443 RESID 64 (Y): HA 4.838 4.838 4.900 -0.062 RESID 64 (Y): CA 56.403 56.403 58.496 -2.093 RESID 64 (Y): CB 36.569 36.569 40.236 -3.667 RESID 65 (K): N 115.195 115.195 115.972 -0.777 RESID 65 (K): HA 4.721 4.721 4.608 0.113 RESID 65 (K): CA 52.706 52.706 56.222 -3.516 RESID 65 (K): CB 31.820 31.820 33.819 -1.999 RESID 66 (E): N 117.231 117.231 119.830 -2.599 RESID 66 (E): HA 5.213 5.213 4.835 0.378 RESID 66 (E): CA 52.613 52.613 55.697 -3.084 RESID 66 (E): CB 30.793 30.793 32.897 -2.104 RESID 67 (F): N 121.532 121.532 125.618 -4.086 RESID 67 (F): HA 4.430 4.430 4.909 -0.479 RESID 67 (F): CA 56.269 56.269 57.138 -0.869 RESID 67 (F): CB 40.275 40.275 42.466 -2.191 RESID 68 (D): N 128.157 128.157 126.844 1.313 RESID 68 (D): HA 4.428 4.428 4.526 -0.098 RESID 68 (D): CA 49.556 49.556 52.901 -3.345 RESID 68 (D): CB 38.424 38.424 41.594 -3.170 RESID 69 (G): N 114.151 114.151 108.845 5.306 RESID 69 (G): CA 40.899 40.899 44.494 -3.595 RESID 70 (G): N 113.714 113.714 110.277 3.437 RESID 70 (G): CA 43.994 43.994 45.535 -1.541 RESID 71 (W): N 117.823 117.823 120.926 -3.103 RESID 71 (W): HA 4.808 4.808 4.542 0.266 RESID 71 (W): CA 52.777 52.777 56.920 -4.143 RESID 71 (W): CB 25.645 25.645 29.809 -4.164 RESID 72 (Y): N 114.204 114.204 119.403 -5.199 RESID 72 (Y): HA 5.125 5.125 4.802 0.323 RESID 72 (Y): CA 51.435 51.435 56.664 -5.229 RESID 72 (Y): CB 38.620 38.620 39.745 -1.125 RESID 73 (L): N 121.469 121.469 127.229 -5.760 RESID 73 (L): HA 4.767 4.767 5.035 -0.268 RESID 73 (L): CA 51.332 51.332 52.764 -1.432 RESID 73 (L): CB 43.403 43.403 46.542 -3.139 RESID 74 (V): N 124.558 124.558 124.862 -0.304 RESID 74 (V): HA 4.783 4.783 5.044 -0.261 RESID 74 (V): CA 57.812 57.812 60.668 -2.856 RESID 74 (V): CB 31.820 31.820 34.843 -3.023 RESID 75 (K): N 125.824 125.824 124.803 1.021 RESID 75 (K): HA 5.110 5.110 5.181 -0.071 RESID 75 (K): CA 52.804 52.804 55.555 -2.751 RESID 75 (K): CB 34.575 34.575 37.752 -3.177 RESID 76 (I): N 124.647 124.647 123.009 1.638 RESID 76 (I): HA 5.078 5.078 4.659 0.419 RESID 76 (I): CA 57.367 57.367 60.739 -3.372 RESID 76 (I): CB 37.593 37.593 39.541 -1.948 RESID 77 (E): N 128.081 128.081 128.522 -0.441 RESID 77 (E): HA 4.444 4.444 4.647 -0.203 RESID 77 (E): CA 52.471 52.471 55.065 -2.594 RESID 77 (E): CB 29.914 29.914 30.572 -0.658 RESID 78 (D): N 126.158 126.158 127.263 -1.105 RESID 78 (D): HA 4.100 4.100 4.130 -0.030 RESID 78 (D): CA 54.063 54.063 57.296 -3.233 RESID 78 (D): CB 36.738 36.738 40.328 -3.590 RESID 79 (N): N 118.653 118.653 116.828 1.825 RESID 79 (N): HA 4.646 4.646 4.891 -0.245 RESID 79 (N): CA 51.209 51.209 53.185 -1.976 RESID 79 (N): CB 35.350 35.350 40.880 -5.530 RESID 80 (E): N 120.378 120.378 122.033 -1.655 RESID 80 (E): HA 5.509 5.509 5.285 0.224 RESID 80 (E): CA 52.860 52.860 55.849 -2.989 RESID 80 (E): CB 29.673 29.673 30.769 -1.096 RESID 81 (L): N 125.771 125.771 129.782 -4.011 RESID 81 (L): HA 4.966 4.966 5.257 -0.291 RESID 81 (L): CA 51.014 51.014 54.498 -3.484 RESID 81 (L): CB 42.550 42.550 44.178 -1.628 RESID 82 (K): N 128.076 128.076 125.463 2.613 RESID 82 (K): HA 5.245 5.245 5.190 0.055 RESID 82 (K): CA 52.332 52.332 54.035 -1.703 RESID 82 (K): CB 32.179 32.179 36.100 -3.921 RESID 83 (V): N 124.216 124.216 122.183 2.033 RESID 83 (V): HA 4.908 4.908 5.054 -0.146 RESID 83 (V): CA 58.380 58.380 60.581 -2.200 RESID 83 (V): CB 32.168 32.168 35.117 -2.949 RESID 84 (I): N 129.084 129.084 126.903 2.181 RESID 84 (I): HA 4.530 4.530 4.809 -0.279 RESID 84 (I): CA 58.406 58.406 59.827 -1.421 RESID 84 (I): CB 38.166 38.166 41.450 -3.284 RESID 85 (I): N 127.360 127.360 124.446 2.914 RESID 85 (I): HA 4.585 4.585 4.823 -0.238 RESID 85 (I): CA 58.460 58.460 59.541 -1.081 RESID 85 (I): CB 38.498 38.498 41.002 -2.504 RESID 86 (N): N 128.337 128.337 125.173 3.164 RESID 86 (N): HA 4.766 4.766 4.743 0.023 RESID 86 (N): CA 50.182 50.182 52.296 -2.114 RESID 86 (N): CB 36.891 36.891 39.934 -3.043 RESID 87 (R): N 119.368 119.368 119.323 0.045 RESID 87 (R): HA 3.991 3.991 4.114 -0.123 RESID 87 (R): CA 54.198 54.198 56.060 -1.862 RESID 87 (R): CB 28.403 28.403 30.814 -2.411 RESID 88 (N): N 125.082 125.082 124.757 0.325 RESID 88 (N): HA 4.725 4.725 4.401 0.324 RESID 88 (N): CA 49.103 49.103 53.296 -4.193 RESID 88 (N): CB 34.757 34.757 38.192 -3.435 RESID 89 (E): N 125.309 125.309 123.170 2.139 RESID 89 (E): HA 4.358 4.358 4.154 0.204 RESID 89 (E): CA 53.013 53.013 57.307 -4.294 RESID 89 (E): CB 27.084 27.084 29.493 -2.409 RESID 90 (T): N 112.516 112.516 110.642 1.874 RESID 90 (T): HA 4.534 4.534 4.607 -0.073 RESID 90 (T): CA 58.161 58.161 59.500 -1.339 RESID 90 (T): CB 68.409 68.409 71.763 -3.354 RESID 91 (N): N 116.717 116.717 119.851 -3.134 RESID 91 (N): HA 4.707 4.707 4.804 -0.097 RESID 91 (N): CA 49.796 49.796 53.433 -3.637 RESID 91 (N): CB 35.474 35.474 38.044 -2.570 RESID 92 (A): N 122.025 122.025 122.089 -0.064 RESID 92 (A): HA 4.636 4.636 4.581 0.055 RESID 92 (A): CA 48.049 48.049 50.416 -2.367 RESID 92 (A): CB 19.716 19.716 21.074 -1.358 RESID 93 (S): N 115.895 115.895 119.144 -3.249 RESID 93 (S): HA 4.536 4.536 4.932 -0.396 RESID 93 (S): CA 54.865 54.865 57.589 -2.724 RESID 93 (S): CB 61.292 61.292 64.312 -3.020 RESID 94 (R): N 119.529 119.529 119.524 0.005 RESID 94 (R): HA 4.914 4.914 4.820 0.094 RESID 94 (R): CA 52.096 52.096 54.432 -2.336 RESID 94 (R): CB 29.512 29.512 32.807 -3.295 RESID 95 (S): N 114.542 114.542 113.775 0.767 RESID 95 (S): HA 5.926 5.926 4.997 0.929 RESID 95 (S): CA 54.219 54.219 57.442 -3.223 RESID 95 (S): CB 65.271 65.271 65.393 -0.122 RESID 96 (F): N 117.183 117.183 118.773 -1.590 RESID 96 (F): HA 5.338 5.338 5.258 0.080 RESID 96 (F): CA 54.480 54.480 56.657 -2.177 RESID 96 (F): CB 38.868 38.868 43.981 -5.114 RESID 97 (T): N 115.263 115.263 116.608 -1.345 RESID 97 (T): HA 5.250 5.250 5.413 -0.163 RESID 97 (T): CA 58.178 58.178 61.393 -3.215 RESID 97 (T): CB 69.068 69.068 72.110 -3.042 RESID 98 (V): N 125.442 125.442 121.767 3.675 RESID 98 (V): HA 4.857 4.857 4.683 0.174 RESID 98 (V): CA 57.409 57.409 60.876 -3.467 RESID 98 (V): CB 32.929 32.929 35.630 -2.701 RESID 99 (C): N 127.111 127.111 127.062 0.049 RESID 99 (C): HA 5.346 5.346 5.333 0.013 RESID 99 (C): CA 53.951 53.951 55.840 -1.889 RESID 99 (C): CB 25.942 25.942 30.411 -4.469 RESID 100 (V): N 120.146 120.146 122.975 -2.829 RESID 100 (V): HA 5.383 5.383 5.356 0.027 RESID 100 (V): CA 55.713 55.713 59.344 -3.631 RESID 100 (V): CB 32.643 32.643 35.353 -2.710 RESID 101 (E): N 118.807 118.807 121.870 -3.063 RESID 101 (E): HA 4.752 4.752 4.821 -0.069 RESID 101 (E): CA 51.435 51.435 53.805 -2.370 RESID 101 (E): CB 31.721 31.721 33.162 -1.441 RESID 102 (A): N 124.088 124.088 123.969 0.119 RESID 102 (A): HA 3.857 3.857 4.754 -0.897 RESID 102 (A): CA 47.878 47.878 50.313 -2.435 RESID 102 (A): CB 18.025 18.025 19.110 -1.085 RESID 103 (G): N 111.186 111.186 112.778 -1.592 RESID 103 (G): CA 44.643 44.643 47.220 -2.577 RESID 104 (N): N 123.092 123.092 123.387 -0.295 RESID 104 (N): HA 4.672 4.672 4.578 0.094 RESID 104 (N): CA 50.696 50.696 53.908 -3.212 RESID 104 (N): CB 36.407 36.407 38.987 -2.580 RESID 105 (A): N 122.653 122.653 120.015 2.638 RESID 105 (A): HA 4.431 4.431 4.629 -0.198 RESID 105 (A): CA 48.668 48.668 51.109 -2.441 RESID 105 (A): CB 18.936 18.936 20.686 -1.750 RESID 106 (F): N 116.011 116.011 112.821 3.190 RESID 106 (F): HA 5.417 5.417 5.112 0.305 RESID 106 (F): CA 53.558 53.558 56.568 -3.010 RESID 106 (F): CB 40.484 40.484 41.933 -1.449 RESID 107 (D): N 121.992 121.992 118.082 3.910 RESID 107 (D): HA 4.594 4.594 4.813 -0.219 RESID 107 (D): CA 50.524 50.524 53.015 -2.491 RESID 107 (D): CB 43.091 43.091 44.815 -1.724 RESID 108 (E): N 119.354 119.354 120.671 -1.317 RESID 108 (E): HA 5.009 5.009 4.897 0.112 RESID 108 (E): CA 51.988 51.988 54.862 -2.874 RESID 108 (E): CB 31.317 31.317 33.041 -1.724 RESID 109 (F): N 122.098 122.098 121.673 0.425 RESID 109 (F): HA 4.958 4.958 5.030 -0.072 RESID 109 (F): CA 52.787 52.787 55.358 -2.571 RESID 109 (F): CB 40.443 40.443 41.929 -1.486 RESID 110 (K): N 124.500 124.500 122.389 2.111 RESID 110 (K): HA 4.692 4.692 4.759 -0.067 RESID 110 (K): CA 51.891 51.891 54.629 -2.738 RESID 110 (K): CB 33.012 33.012 34.714 -1.702 RESID 111 (F): N 125.010 125.010 124.563 0.447 RESID 111 (F): HA 4.754 4.754 5.677 -0.923 RESID 111 (F): CA 58.184 58.184 56.229 1.955 RESID 111 (F): CB 38.380 38.380 43.078 -4.698 RESID 112 (V): N 122.957 122.957 120.058 2.899 RESID 112 (V): HA 4.440 4.440 4.840 -0.400 RESID 112 (V): CA 58.256 58.256 61.037 -2.781 RESID 112 (V): CB 31.093 31.093 35.778 -4.685 RESID 113 (Q): N 130.864 130.864 128.941 1.923 RESID 113 (Q): HA 5.319 5.319 4.996 0.323 RESID 113 (Q): CA 51.119 51.119 54.006 -2.887 RESID 113 (Q): CB 28.164 28.164 31.367 -3.203 RESID 114 (D): N 126.272 126.272 127.290 -1.018 RESID 114 (D): HA 4.327 4.327 4.538 -0.211 RESID 114 (D): CA 51.773 51.773 54.690 -2.917 RESID 114 (D): CB 39.855 39.855 42.873 -3.018 RESID 115 (A): N 120.134 120.134 121.575 -1.441 RESID 115 (A): HA 3.699 3.699 4.421 -0.722 RESID 115 (A): CA 48.901 48.901 51.524 -2.623 RESID 115 (A): CB 17.751 17.751 20.483 -2.732 RESID 116 (A): N 121.377 121.377 124.990 -3.613 RESID 116 (A): HA 3.953 3.953 4.342 -0.389 RESID 116 (A): CA 49.988 49.988 52.027 -2.039 RESID 116 (A): CB 16.200 16.200 19.775 -3.575 RESID 117 (K): N 121.536 121.536 123.799 -2.263 RESID 117 (K): HA 4.139 4.139 4.481 -0.342 RESID 117 (K): CA 53.646 53.646 55.528 -1.882 RESID 117 (K): CB 30.579 30.579 32.496 -1.917 N HA C CA CB H RESID 6 (D): -0.306 0.105 ----- -3.622 -2.349 ----- RESID 7 (P): ----- -0.056 ----- -2.977 -3.029 ----- RESID 8 (D): 3.350 -0.082 ----- -2.082 -2.187 ----- RESID 9 (G): 0.689 ----- ----- -2.435 ----- ----- RESID 10 (L): 2.881 -0.180 ----- -2.199 -2.769 ----- RESID 11 (A): 3.527 -0.196 ----- -2.326 -3.336 ----- RESID 12 (D): 2.007 -0.393 ----- -2.100 -5.663 ----- RESID 13 (P): ----- -0.154 ----- -3.111 -3.092 ----- RESID 14 (M): 4.121 -0.918 ----- 0.625 -0.627 ----- RESID 15 (K): 1.527 0.027 ----- -4.513 -1.286 ----- RESID 16 (W): 1.362 -0.333 ----- -2.616 -2.642 ----- RESID 17 (S): 1.723 -0.173 ----- -2.271 -2.474 ----- RESID 18 (K): 1.074 0.129 ----- -1.525 -2.863 ----- RESID 19 (V): -2.504 -0.152 ----- -3.162 -1.868 ----- RESID 20 (P): ----- -0.161 ----- -2.670 -2.910 ----- RESID 21 (S): 2.222 -0.167 ----- -2.595 -3.224 ----- RESID 22 (G): 0.741 ----- ----- -2.255 ----- ----- RESID 23 (L): 1.075 -0.249 ----- -2.036 -2.166 ----- RESID 24 (K): 0.425 -0.012 ----- -2.338 -1.589 ----- RESID 25 (N): 2.089 -0.120 ----- -1.890 -2.977 ----- RESID 26 (G): 0.539 ----- ----- -1.300 ----- ----- RESID 27 (E): -0.995 0.159 ----- -4.558 -1.066 ----- RESID 28 (L): 5.812 -0.255 ----- -4.146 -1.608 ----- RESID 29 (K): 2.703 0.356 ----- -3.075 -3.352 ----- RESID 30 (V): 3.389 -0.322 ----- -2.000 -3.140 ----- RESID 31 (E): 0.730 -0.342 ----- -0.491 -4.173 ----- RESID 32 (A): 3.796 -0.211 ----- 0.405 -1.778 ----- RESID 33 (E): -2.416 -0.497 ----- -0.090 -5.572 ----- RESID 34 (G): -4.153 ----- ----- -4.406 ----- ----- RESID 35 (G): 1.256 ----- ----- -2.084 ----- ----- RESID 36 (S): 1.945 0.109 ----- -2.589 -3.603 ----- RESID 37 (S): 2.872 -0.009 ----- -2.124 -1.614 ----- RESID 38 (L): 4.097 0.195 ----- -3.008 -3.187 ----- RESID 39 (F): 1.818 -0.119 ----- -3.710 -3.363 ----- RESID 40 (A): -2.501 0.311 ----- -1.816 -0.688 ----- RESID 41 (C): 1.460 -0.169 ----- -3.249 -1.930 ----- RESID 42 (K): 1.831 -0.259 ----- -1.323 -0.992 ----- RESID 43 (N): -1.861 -0.094 ----- -2.867 -4.600 ----- RESID 44 (Y): -0.420 -0.001 ----- -2.199 -4.418 ----- RESID 45 (K): -1.340 -0.648 ----- -1.494 -2.631 ----- RESID 46 (S): -5.916 -0.274 ----- -4.581 -2.151 ----- RESID 47 (F): -2.310 -0.749 ----- -3.220 -5.271 ----- RESID 48 (W): -1.169 -0.197 ----- -1.590 -1.621 ----- RESID 49 (I): -1.099 -0.131 ----- -1.636 -0.066 ----- RESID 50 (S): 2.199 -0.064 ----- -1.892 -1.630 ----- RESID 51 (S): -4.254 -0.299 ----- -1.740 -3.970 ----- RESID 52 (V): -0.378 0.002 ----- -0.554 -2.425 ----- RESID 53 (K): 1.196 0.084 ----- -2.534 -1.643 ----- RESID 54 (E): 1.879 0.763 ----- -2.335 -0.748 ----- RESID 55 (E): 8.208 -0.539 ----- -1.947 -4.898 ----- RESID 56 (G): -3.451 ----- ----- -3.703 ----- ----- RESID 57 (K): 2.323 -0.135 ----- -1.880 -2.682 ----- RESID 58 (F): 1.737 -0.372 ----- 0.072 -3.237 ----- RESID 59 (K): 2.855 -0.376 ----- -3.938 -4.501 ----- RESID 60 (E): 3.540 0.163 ----- -2.716 -2.509 ----- RESID 61 (N): 3.041 0.028 ----- -1.987 -3.877 ----- RESID 62 (T): -2.432 -0.005 ----- -3.899 -2.150 ----- RESID 63 (S): 1.514 0.392 ----- -3.367 -2.987 ----- RESID 64 (Y): 2.443 -0.062 ----- -2.093 -3.667 ----- RESID 65 (K): -0.777 0.113 ----- -3.516 -1.999 ----- RESID 66 (E): -2.599 0.378 ----- -3.084 -2.104 ----- RESID 67 (F): -4.086 -0.479 ----- -0.869 -2.191 ----- RESID 68 (D): 1.313 -0.098 ----- -3.345 -3.170 ----- RESID 69 (G): 5.306 ----- ----- -3.595 ----- ----- RESID 70 (G): 3.437 ----- ----- -1.541 ----- ----- RESID 71 (W): -3.103 0.266 ----- -4.143 -4.164 ----- RESID 72 (Y): -5.199 0.323 ----- -5.229 -1.125 ----- RESID 73 (L): -5.760 -0.268 ----- -1.432 -3.139 ----- RESID 74 (V): -0.304 -0.261 ----- -2.856 -3.023 ----- RESID 75 (K): 1.021 -0.071 ----- -2.751 -3.177 ----- RESID 76 (I): 1.638 0.419 ----- -3.372 -1.948 ----- RESID 77 (E): -0.441 -0.203 ----- -2.594 -0.658 ----- RESID 78 (D): -1.105 -0.030 ----- -3.233 -3.590 ----- RESID 79 (N): 1.825 -0.245 ----- -1.976 -5.530 ----- RESID 80 (E): -1.655 0.224 ----- -2.989 -1.096 ----- RESID 81 (L): -4.011 -0.291 ----- -3.484 -1.628 ----- RESID 82 (K): 2.613 0.055 ----- -1.703 -3.921 ----- RESID 83 (V): 2.033 -0.146 ----- -2.200 -2.949 ----- RESID 84 (I): 2.181 -0.279 ----- -1.421 -3.284 ----- RESID 85 (I): 2.914 -0.238 ----- -1.081 -2.504 ----- RESID 86 (N): 3.164 0.023 ----- -2.114 -3.043 ----- RESID 87 (R): 0.045 -0.123 ----- -1.862 -2.411 ----- RESID 88 (N): 0.325 0.324 ----- -4.193 -3.435 ----- RESID 89 (E): 2.139 0.204 ----- -4.294 -2.409 ----- RESID 90 (T): 1.874 -0.073 ----- -1.339 -3.354 ----- RESID 91 (N): -3.134 -0.097 ----- -3.637 -2.570 ----- RESID 92 (A): -0.064 0.055 ----- -2.367 -1.358 ----- RESID 93 (S): -3.249 -0.396 ----- -2.724 -3.020 ----- RESID 94 (R): 0.005 0.094 ----- -2.336 -3.295 ----- RESID 95 (S): 0.767 0.929 ----- -3.223 -0.122 ----- RESID 96 (F): -1.590 0.080 ----- -2.177 -5.114 ----- RESID 97 (T): -1.345 -0.163 ----- -3.215 -3.042 ----- RESID 98 (V): 3.675 0.174 ----- -3.467 -2.701 ----- RESID 99 (C): 0.049 0.013 ----- -1.889 -4.469 ----- RESID 100 (V): -2.829 0.027 ----- -3.631 -2.710 ----- RESID 101 (E): -3.063 -0.069 ----- -2.370 -1.441 ----- RESID 102 (A): 0.119 -0.897 ----- -2.435 -1.085 ----- RESID 103 (G): -1.592 ----- ----- -2.577 ----- ----- RESID 104 (N): -0.295 0.094 ----- -3.212 -2.580 ----- RESID 105 (A): 2.638 -0.198 ----- -2.441 -1.750 ----- RESID 106 (F): 3.190 0.305 ----- -3.010 -1.449 ----- RESID 107 (D): 3.910 -0.219 ----- -2.491 -1.724 ----- RESID 108 (E): -1.317 0.112 ----- -2.874 -1.724 ----- RESID 109 (F): 0.425 -0.072 ----- -2.571 -1.486 ----- RESID 110 (K): 2.111 -0.067 ----- -2.738 -1.702 ----- RESID 111 (F): 0.447 -0.923 ----- 1.955 -4.698 ----- RESID 112 (V): 2.899 -0.400 ----- -2.781 -4.685 ----- RESID 113 (Q): 1.923 0.323 ----- -2.887 -3.203 ----- RESID 114 (D): -1.018 -0.211 ----- -2.917 -3.018 ----- RESID 115 (A): -1.441 -0.722 ----- -2.623 -2.732 ----- RESID 116 (A): -3.613 -0.389 ----- -2.039 -3.575 ----- RESID 117 (K): -2.263 -0.342 ----- -1.882 -1.917 ----- DATA CS_STAT_INFO N RMS: 2.640 ppm Count: 110 Average Difference: -0.499 +/- 2.604 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 112 Average Difference: 0.116 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.722 ppm Count: 113 Average Difference: 2.484 +/- 1.119 ppm DATA CS_STAT_INFO CB RMS: 2.969 ppm Count: 104 Average Difference: 2.710 +/- 1.217 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.267 116.267 115.446 0.821 RESID 5 (S): HA 4.349 4.349 4.553 -0.204 RESID 5 (S): CA 55.478 55.478 57.663 -2.185 RESID 5 (S): CB 61.191 61.191 64.406 -3.215 RESID 6 (D): N 123.039 123.039 125.957 -2.918 RESID 6 (D): HA 4.827 4.827 4.749 0.078 RESID 6 (D): CA 49.671 49.671 53.833 -4.162 RESID 6 (D): CB 38.656 38.656 41.477 -2.821 RESID 7 (P): HA 4.317 4.317 4.331 -0.014 RESID 7 (P): CA 61.147 61.147 64.609 -3.462 RESID 7 (P): CB 29.478 29.478 32.079 -2.601 RESID 8 (D): N 119.159 119.159 116.540 2.619 RESID 8 (D): HA 4.565 4.565 4.607 -0.042 RESID 8 (D): CA 51.860 51.860 53.179 -1.319 RESID 8 (D): CB 38.725 38.725 41.389 -2.664 RESID 9 (G): N 108.837 108.837 110.501 -1.664 RESID 9 (G): CA 43.136 43.136 45.442 -2.306 RESID 10 (L): N 121.571 121.571 119.063 2.508 RESID 10 (L): HA 4.267 4.267 4.472 -0.205 RESID 10 (L): CA 52.391 52.391 54.530 -2.139 RESID 10 (L): CB 39.863 39.863 42.390 -2.527 RESID 11 (A): N 125.169 125.169 122.438 2.731 RESID 11 (A): HA 4.336 4.336 4.626 -0.290 RESID 11 (A): CA 48.984 48.984 51.225 -2.241 RESID 11 (A): CB 17.182 17.182 19.258 -2.076 RESID 12 (D): N 122.672 122.672 124.583 -1.911 RESID 12 (D): HA 4.736 4.736 4.812 -0.076 RESID 12 (D): CA 49.702 49.702 52.749 -3.047 RESID 12 (D): CB 37.831 37.831 42.542 -4.711 RESID 13 (P): HA 4.304 4.304 4.646 -0.342 RESID 13 (P): CA 59.600 59.600 62.646 -3.046 RESID 13 (P): CB 29.516 29.516 32.862 -3.346 RESID 14 (M): N 120.151 120.151 118.858 1.293 RESID 14 (M): HA 3.780 3.780 4.481 -0.701 RESID 14 (M): CA 55.822 55.822 56.587 -0.765 RESID 14 (M): CB 30.909 30.909 32.952 -2.043 RESID 15 (K): N 123.897 123.897 120.838 3.059 RESID 15 (K): HA 4.457 4.457 4.745 -0.288 RESID 15 (K): CA 51.407 51.407 55.428 -4.021 RESID 15 (K): CB 32.453 32.453 35.066 -2.613 RESID 16 (W): N 125.776 125.776 123.650 2.126 RESID 16 (W): HA 5.075 5.075 5.466 -0.391 RESID 16 (W): CA 53.652 53.652 56.807 -3.155 RESID 16 (W): CB 28.000 28.000 32.205 -4.205 RESID 17 (S): N 120.772 120.772 116.757 4.015 RESID 17 (S): HA 4.403 4.403 4.664 -0.261 RESID 17 (S): CA 56.167 56.167 58.650 -2.483 RESID 17 (S): CB 60.833 60.833 63.840 -3.007 RESID 18 (K): N 121.096 121.096 121.680 -0.584 RESID 18 (K): HA 4.718 4.718 4.578 0.140 RESID 18 (K): CA 53.735 53.735 54.924 -1.189 RESID 18 (K): CB 32.917 32.917 33.450 -0.533 RESID 19 (V): N 116.358 116.358 118.129 -1.771 RESID 19 (V): HA 4.423 4.423 4.145 0.278 RESID 19 (V): CA 55.230 55.230 59.583 -4.353 RESID 19 (V): CB 31.026 31.026 31.764 -0.738 RESID 20 (P): HA 4.303 4.303 4.468 -0.165 RESID 20 (P): CA 59.770 59.770 61.888 -2.118 RESID 20 (P): CB 29.553 29.553 32.319 -2.766 RESID 21 (S): N 118.882 118.882 115.938 2.944 RESID 21 (S): HA 4.084 4.084 4.226 -0.142 RESID 21 (S): CA 57.657 57.657 60.754 -3.097 RESID 21 (S): CB 60.173 60.173 63.361 -3.188 RESID 22 (G): N 109.523 109.523 108.328 1.195 RESID 22 (G): CA 42.404 42.404 44.713 -2.309 RESID 23 (L): N 123.003 123.003 122.320 0.683 RESID 23 (L): HA 4.034 4.034 4.344 -0.310 RESID 23 (L): CA 53.603 53.603 55.721 -2.118 RESID 23 (L): CB 40.071 40.071 42.154 -2.083 RESID 24 (K): N 129.004 129.004 128.177 0.827 RESID 24 (K): HA 4.510 4.510 4.570 -0.060 RESID 24 (K): CA 53.237 53.237 55.449 -2.212 RESID 24 (K): CB 32.161 32.161 33.157 -0.996 RESID 25 (N): N 126.336 126.336 121.828 4.508 RESID 25 (N): HA 4.324 4.324 4.378 -0.054 RESID 25 (N): CA 51.620 51.620 53.878 -2.258 RESID 25 (N): CB 34.985 34.985 38.241 -3.256 RESID 26 (G): N 103.076 103.076 101.868 1.208 RESID 26 (G): CA 43.549 43.549 44.674 -1.125 RESID 27 (E): N 120.878 120.878 123.125 -2.247 RESID 27 (E): HA 5.202 5.202 4.599 0.603 RESID 27 (E): CA 51.233 51.233 56.246 -5.013 RESID 27 (E): CB 30.761 30.761 31.046 -0.285 RESID 28 (L): N 128.583 128.583 127.065 1.518 RESID 28 (L): HA 4.555 4.555 4.900 -0.345 RESID 28 (L): CA 50.324 50.324 53.673 -3.349 RESID 28 (L): CB 43.517 43.517 43.443 0.074 RESID 29 (K): N 127.554 127.554 125.566 1.988 RESID 29 (K): HA 4.901 4.901 4.507 0.394 RESID 29 (K): CA 52.839 52.839 55.966 -3.127 RESID 29 (K): CB 29.523 29.523 32.765 -3.242 RESID 30 (V): N 127.915 127.915 125.029 2.886 RESID 30 (V): HA 4.184 4.184 4.536 -0.352 RESID 30 (V): CA 58.308 58.308 59.976 -1.668 RESID 30 (V): CB 32.270 32.270 35.411 -3.141 RESID 31 (E): N 125.151 125.151 124.928 0.223 RESID 31 (E): HA 4.361 4.361 4.436 -0.075 RESID 31 (E): CA 54.100 54.100 56.150 -2.050 RESID 31 (E): CB 27.703 27.703 30.441 -2.738 RESID 32 (A): N 126.271 126.271 120.555 5.716 RESID 32 (A): HA 4.016 4.016 4.276 -0.260 RESID 32 (A): CA 53.127 53.127 54.257 -1.130 RESID 32 (A): CB 15.266 15.266 18.524 -3.258 RESID 33 (E): N 113.076 113.076 115.384 -2.308 RESID 33 (E): HA 3.965 3.965 4.396 -0.431 RESID 33 (E): CA 55.985 55.985 55.913 0.072 RESID 33 (E): CB 26.929 26.929 30.297 -3.368 RESID 34 (G): N 104.905 104.905 108.800 -3.895 RESID 34 (G): CA 40.707 40.707 44.989 -4.282 RESID 35 (G): N 105.946 105.946 105.241 0.705 RESID 35 (G): CA 42.988 42.988 44.893 -1.905 RESID 36 (S): N 116.044 116.044 114.195 1.849 RESID 36 (S): HA 5.539 5.539 5.384 0.155 RESID 36 (S): CA 54.323 54.323 56.811 -2.488 RESID 36 (S): CB 62.808 62.808 67.002 -4.194 RESID 37 (S): N 119.501 119.501 115.272 4.229 RESID 37 (S): HA 4.712 4.712 4.691 0.021 RESID 37 (S): CA 55.548 55.548 57.178 -1.630 RESID 37 (S): CB 63.943 63.943 66.035 -2.092 RESID 38 (L): N 125.962 125.962 123.128 2.834 RESID 38 (L): HA 5.253 5.253 4.969 0.284 RESID 38 (L): CA 51.782 51.782 54.289 -2.507 RESID 38 (L): CB 42.834 42.834 45.797 -2.963 RESID 39 (F): N 124.707 124.707 122.957 1.750 RESID 39 (F): HA 5.139 5.139 4.846 0.293 RESID 39 (F): CA 52.131 52.131 57.161 -5.030 RESID 39 (F): CB 38.952 38.952 41.563 -2.611 RESID 40 (A): N 124.994 124.994 128.414 -3.420 RESID 40 (A): HA 5.635 5.635 5.234 0.401 RESID 40 (A): CA 48.301 48.301 50.329 -2.028 RESID 40 (A): CB 19.446 19.446 19.519 -0.073 RESID 41 (C): N 125.757 125.757 125.199 0.558 RESID 41 (C): HA 4.146 4.146 3.985 0.161 RESID 41 (C): CA 56.465 56.465 60.007 -3.542 RESID 41 (C): CB 25.973 25.973 27.529 -1.556 RESID 42 (K): N 129.019 129.019 127.144 1.875 RESID 42 (K): HA 4.260 4.260 4.097 0.163 RESID 42 (K): CA 54.851 54.851 58.516 -3.665 RESID 42 (K): CB 32.107 32.107 32.779 -0.672 RESID 43 (N): N 113.240 113.240 113.214 0.026 RESID 43 (N): HA 4.525 4.525 4.563 -0.038 RESID 43 (N): CA 50.235 50.235 53.188 -2.953 RESID 43 (N): CB 34.861 34.861 39.772 -4.911 RESID 44 (Y): N 119.335 119.335 117.293 2.042 RESID 44 (Y): HA 4.557 4.557 4.532 0.025 RESID 44 (Y): CA 55.718 55.718 57.696 -1.978 RESID 44 (Y): CB 37.372 37.372 42.093 -4.721 RESID 45 (K): N 120.676 120.676 121.024 -0.348 RESID 45 (K): HA 4.036 4.036 4.890 -0.854 RESID 45 (K): CA 54.538 54.538 56.084 -1.546 RESID 45 (K): CB 30.233 30.233 33.524 -3.291 RESID 46 (S): N 108.797 108.797 114.925 -6.128 RESID 46 (S): HA 4.388 4.388 4.684 -0.296 RESID 46 (S): CA 53.664 53.664 58.508 -4.844 RESID 46 (S): CB 61.810 61.810 64.578 -2.768 RESID 47 (F): N 117.325 117.325 120.090 -2.765 RESID 47 (F): HA 4.642 4.642 4.805 -0.163 RESID 47 (F): CA 53.617 53.617 56.642 -3.025 RESID 47 (F): CB 37.101 37.101 40.929 -3.828 RESID 48 (W): N 117.090 117.090 116.380 0.710 RESID 48 (W): HA 5.235 5.235 5.191 0.044 RESID 48 (W): CA 53.492 53.492 54.875 -1.383 RESID 48 (W): CB 29.895 29.895 31.282 -1.387 RESID 49 (I): N 119.682 119.682 119.858 -0.176 RESID 49 (I): HA 4.031 4.031 4.328 -0.297 RESID 49 (I): CA 60.473 60.473 60.869 -0.396 RESID 49 (I): CB 36.436 36.436 37.376 -0.940 RESID 50 (S): N 124.071 124.071 121.421 2.650 RESID 50 (S): HA 4.708 4.708 4.735 -0.027 RESID 50 (S): CA 56.110 56.110 57.848 -1.738 RESID 50 (S): CB 63.816 63.816 64.434 -0.618 RESID 51 (S): N 111.253 111.253 116.212 -4.959 RESID 51 (S): HA 4.557 4.557 4.678 -0.121 RESID 51 (S): CA 55.564 55.564 57.888 -2.324 RESID 51 (S): CB 62.821 62.821 64.857 -2.036 RESID 52 (V): N 121.147 121.147 124.907 -3.760 RESID 52 (V): HA 4.731 4.731 4.947 -0.216 RESID 52 (V): CA 59.126 59.126 59.316 -0.190 RESID 52 (V): CB 32.500 32.500 35.558 -3.058 RESID 53 (K): N 126.128 126.128 125.969 0.159 RESID 53 (K): HA 5.007 5.007 4.823 0.184 RESID 53 (K): CA 51.723 51.723 54.805 -3.082 RESID 53 (K): CB 33.772 33.772 35.250 -1.478 RESID 54 (E): N 124.160 124.160 120.856 3.304 RESID 54 (E): HA 4.758 4.758 3.961 0.797 RESID 54 (E): CA 53.259 53.259 55.537 -2.278 RESID 54 (E): CB 31.059 31.059 31.732 -0.673 RESID 55 (E): N 127.218 127.218 118.858 8.360 RESID 55 (E): HA 3.908 3.908 4.434 -0.526 RESID 55 (E): CA 54.546 54.546 56.548 -2.002 RESID 55 (E): CB 25.294 25.294 30.548 -5.254 RESID 56 (G): N 104.894 104.894 108.651 -3.757 RESID 56 (G): CA 42.881 42.881 46.648 -3.767 RESID 57 (K): N 120.444 120.444 117.110 3.334 RESID 57 (K): HA 4.564 4.564 4.725 -0.161 RESID 57 (K): CA 51.959 51.959 53.883 -1.924 RESID 57 (K): CB 32.188 32.188 35.421 -3.233 RESID 58 (F): N 121.824 121.824 119.989 1.835 RESID 58 (F): HA 4.771 4.771 4.815 -0.044 RESID 58 (F): CA 56.165 56.165 56.477 -0.312 RESID 58 (F): CB 36.902 36.902 39.538 -2.636 RESID 59 (K): N 123.205 123.205 122.949 0.256 RESID 59 (K): HA 4.451 4.451 4.463 -0.012 RESID 59 (K): CA 50.985 50.985 55.413 -4.428 RESID 59 (K): CB 29.791 29.791 32.891 -3.100 RESID 60 (E): N 122.647 122.647 119.796 2.851 RESID 60 (E): HA 4.260 4.260 4.523 -0.263 RESID 60 (E): CA 53.906 53.906 55.831 -1.925 RESID 60 (E): CB 27.663 27.663 30.900 -3.237 RESID 61 (N): N 119.907 119.907 118.568 1.339 RESID 61 (N): HA 4.845 4.845 5.182 -0.337 RESID 61 (N): CA 50.752 50.752 53.597 -2.845 RESID 61 (N): CB 36.023 36.023 40.015 -3.992 RESID 62 (T): N 113.271 113.271 116.748 -3.477 RESID 62 (T): HA 4.308 4.308 4.538 -0.230 RESID 62 (T): CA 59.310 59.310 62.461 -3.151 RESID 62 (T): CB 66.813 66.813 69.215 -2.402 RESID 63 (S): N 116.521 116.521 115.236 1.285 RESID 63 (S): HA 4.650 4.650 4.790 -0.140 RESID 63 (S): CA 54.094 54.094 57.483 -3.389 RESID 63 (S): CB 61.617 61.617 64.563 -2.946 RESID 64 (Y): N 120.183 120.183 119.789 0.394 RESID 64 (Y): HA 4.838 4.838 5.144 -0.306 RESID 64 (Y): CA 56.403 56.403 57.845 -1.442 RESID 64 (Y): CB 36.569 36.569 39.548 -2.979 RESID 65 (K): N 115.195 115.195 116.895 -1.700 RESID 65 (K): HA 4.721 4.721 4.587 0.134 RESID 65 (K): CA 52.706 52.706 56.294 -3.588 RESID 65 (K): CB 31.820 31.820 35.655 -3.835 RESID 66 (E): N 117.231 117.231 119.212 -1.981 RESID 66 (E): HA 5.213 5.213 5.019 0.194 RESID 66 (E): CA 52.613 52.613 54.880 -2.267 RESID 66 (E): CB 30.793 30.793 33.651 -2.858 RESID 67 (F): N 121.532 121.532 119.743 1.789 RESID 67 (F): HA 4.430 4.430 4.760 -0.330 RESID 67 (F): CA 56.269 56.269 57.534 -1.265 RESID 67 (F): CB 40.275 40.275 43.413 -3.138 RESID 68 (D): N 128.157 128.157 123.244 4.913 RESID 68 (D): HA 4.428 4.428 4.945 -0.517 RESID 68 (D): CA 49.556 49.556 52.698 -3.142 RESID 68 (D): CB 38.424 38.424 39.949 -1.525 RESID 69 (G): N 114.151 114.151 108.253 5.898 RESID 69 (G): CA 40.899 40.899 44.446 -3.547 RESID 70 (G): N 113.714 113.714 112.258 1.456 RESID 70 (G): CA 43.994 43.994 46.229 -2.235 RESID 71 (W): N 117.823 117.823 119.709 -1.886 RESID 71 (W): HA 4.808 4.808 5.002 -0.194 RESID 71 (W): CA 52.777 52.777 55.370 -2.593 RESID 71 (W): CB 25.645 25.645 30.567 -4.922 RESID 72 (Y): N 114.204 114.204 120.601 -6.397 RESID 72 (Y): HA 5.125 5.125 5.169 -0.044 RESID 72 (Y): CA 51.435 51.435 57.128 -5.693 RESID 72 (Y): CB 38.620 38.620 40.811 -2.191 RESID 73 (L): N 121.469 121.469 125.193 -3.724 RESID 73 (L): HA 4.767 4.767 4.934 -0.167 RESID 73 (L): CA 51.332 51.332 52.803 -1.472 RESID 73 (L): CB 43.403 43.403 46.275 -2.872 RESID 74 (V): N 124.558 124.558 125.185 -0.627 RESID 74 (V): HA 4.783 4.783 4.793 -0.010 RESID 74 (V): CA 57.812 57.812 60.303 -2.491 RESID 74 (V): CB 31.820 31.820 33.523 -1.703 RESID 75 (K): N 125.824 125.824 127.055 -1.231 RESID 75 (K): HA 5.110 5.110 4.791 0.319 RESID 75 (K): CA 52.804 52.804 55.526 -2.722 RESID 75 (K): CB 34.575 34.575 36.169 -1.595 RESID 76 (I): N 124.647 124.647 125.741 -1.094 RESID 76 (I): HA 5.078 5.078 4.210 0.868 RESID 76 (I): CA 57.367 57.367 61.103 -3.736 RESID 76 (I): CB 37.593 37.593 38.356 -0.763 RESID 77 (E): N 128.081 128.081 128.321 -0.240 RESID 77 (E): HA 4.444 4.444 4.485 -0.041 RESID 77 (E): CA 52.471 52.471 54.704 -2.233 RESID 77 (E): CB 29.914 29.914 31.042 -1.128 RESID 78 (D): N 126.158 126.158 119.086 7.072 RESID 78 (D): HA 4.100 4.100 4.345 -0.245 RESID 78 (D): CA 54.063 54.063 57.833 -3.770 RESID 78 (D): CB 36.738 36.738 41.205 -4.467 RESID 79 (N): N 118.653 118.653 112.086 6.567 RESID 79 (N): HA 4.646 4.646 5.040 -0.394 RESID 79 (N): CA 51.209 51.209 53.395 -2.186 RESID 79 (N): CB 35.350 35.350 39.405 -4.055 RESID 80 (E): N 120.378 120.378 120.052 0.326 RESID 80 (E): HA 5.509 5.509 4.973 0.536 RESID 80 (E): CA 52.860 52.860 55.374 -2.514 RESID 80 (E): CB 29.673 29.673 30.887 -1.214 RESID 81 (L): N 125.771 125.771 129.324 -3.553 RESID 81 (L): HA 4.966 4.966 5.303 -0.337 RESID 81 (L): CA 51.014 51.014 54.251 -3.237 RESID 81 (L): CB 42.550 42.550 44.465 -1.915 RESID 82 (K): N 128.076 128.076 125.113 2.963 RESID 82 (K): HA 5.245 5.245 5.210 0.035 RESID 82 (K): CA 52.332 52.332 54.635 -2.303 RESID 82 (K): CB 32.179 32.179 35.875 -3.696 RESID 83 (V): N 124.216 124.216 122.604 1.612 RESID 83 (V): HA 4.908 4.908 4.884 0.024 RESID 83 (V): CA 58.380 58.380 60.441 -2.061 RESID 83 (V): CB 32.168 32.168 34.089 -1.921 RESID 84 (I): N 129.084 129.084 128.794 0.290 RESID 84 (I): HA 4.530 4.530 4.349 0.181 RESID 84 (I): CA 58.406 58.406 60.383 -1.977 RESID 84 (I): CB 38.166 38.166 40.971 -2.804 RESID 85 (I): N 127.360 127.360 124.259 3.101 RESID 85 (I): HA 4.585 4.585 4.870 -0.285 RESID 85 (I): CA 58.460 58.460 59.862 -1.402 RESID 85 (I): CB 38.498 38.498 41.031 -2.533 RESID 86 (N): N 128.337 128.337 124.191 4.146 RESID 86 (N): HA 4.766 4.766 4.991 -0.225 RESID 86 (N): CA 50.182 50.182 52.580 -2.398 RESID 86 (N): CB 36.891 36.891 40.578 -3.687 RESID 87 (R): N 119.368 119.368 119.400 -0.032 RESID 87 (R): HA 3.991 3.991 4.225 -0.234 RESID 87 (R): CA 54.198 54.198 56.504 -2.306 RESID 87 (R): CB 28.403 28.403 30.751 -2.348 RESID 88 (N): N 125.082 125.082 124.463 0.619 RESID 88 (N): HA 4.725 4.725 4.354 0.371 RESID 88 (N): CA 49.103 49.103 53.101 -3.998 RESID 88 (N): CB 34.757 34.757 38.715 -3.958 RESID 89 (E): N 125.309 125.309 123.508 1.801 RESID 89 (E): HA 4.358 4.358 4.275 0.083 RESID 89 (E): CA 53.013 53.013 56.479 -3.466 RESID 89 (E): CB 27.084 27.084 29.293 -2.208 RESID 90 (T): N 112.516 112.516 110.808 1.708 RESID 90 (T): HA 4.534 4.534 4.547 -0.013 RESID 90 (T): CA 58.161 58.161 59.757 -1.596 RESID 90 (T): CB 68.409 68.409 72.143 -3.734 RESID 91 (N): N 116.717 116.717 119.145 -2.428 RESID 91 (N): HA 4.707 4.707 4.921 -0.214 RESID 91 (N): CA 49.796 49.796 52.729 -2.933 RESID 91 (N): CB 35.474 35.474 38.534 -3.060 RESID 92 (A): N 122.025 122.025 123.195 -1.170 RESID 92 (A): HA 4.636 4.636 4.592 0.044 RESID 92 (A): CA 48.049 48.049 50.431 -2.382 RESID 92 (A): CB 19.716 19.716 20.833 -1.117 RESID 93 (S): N 115.895 115.895 119.325 -3.430 RESID 93 (S): HA 4.536 4.536 4.559 -0.023 RESID 93 (S): CA 54.865 54.865 58.859 -3.994 RESID 93 (S): CB 61.292 61.292 64.118 -2.826 RESID 94 (R): N 119.529 119.529 121.193 -1.664 RESID 94 (R): HA 4.914 4.914 4.812 0.102 RESID 94 (R): CA 52.096 52.096 54.746 -2.651 RESID 94 (R): CB 29.512 29.512 33.248 -3.736 RESID 95 (S): N 114.542 114.542 113.839 0.703 RESID 95 (S): HA 5.926 5.926 5.234 0.692 RESID 95 (S): CA 54.219 54.219 57.486 -3.268 RESID 95 (S): CB 65.271 65.271 66.398 -1.127 RESID 96 (F): N 117.183 117.183 120.129 -2.946 RESID 96 (F): HA 5.338 5.338 5.090 0.248 RESID 96 (F): CA 54.480 54.480 56.746 -2.266 RESID 96 (F): CB 38.868 38.868 42.554 -3.686 RESID 97 (T): N 115.263 115.263 117.002 -1.739 RESID 97 (T): HA 5.250 5.250 5.225 0.025 RESID 97 (T): CA 58.178 58.178 61.437 -3.259 RESID 97 (T): CB 69.068 69.068 71.420 -2.352 RESID 98 (V): N 125.442 125.442 120.631 4.811 RESID 98 (V): HA 4.857 4.857 5.012 -0.155 RESID 98 (V): CA 57.409 57.409 59.647 -2.238 RESID 98 (V): CB 32.929 32.929 34.324 -1.395 RESID 99 (C): N 127.111 127.111 126.745 0.366 RESID 99 (C): HA 5.346 5.346 5.436 -0.090 RESID 99 (C): CA 53.951 53.951 56.501 -2.550 RESID 99 (C): CB 25.942 25.942 29.495 -3.553 RESID 100 (V): N 120.146 120.146 124.297 -4.151 RESID 100 (V): HA 5.383 5.383 5.220 0.163 RESID 100 (V): CA 55.713 55.713 59.609 -3.896 RESID 100 (V): CB 32.643 32.643 34.205 -1.562 RESID 101 (E): N 118.807 118.807 121.333 -2.526 RESID 101 (E): HA 4.752 4.752 4.647 0.105 RESID 101 (E): CA 51.435 51.435 53.877 -2.442 RESID 101 (E): CB 31.721 31.721 33.654 -1.933 RESID 102 (A): N 124.088 124.088 122.693 1.395 RESID 102 (A): HA 3.857 3.857 4.239 -0.382 RESID 102 (A): CA 47.878 47.878 50.128 -2.250 RESID 102 (A): CB 18.025 18.025 18.892 -0.867 RESID 103 (G): N 111.186 111.186 108.864 2.322 RESID 103 (G): CA 44.643 44.643 45.646 -1.003 RESID 104 (N): N 123.092 123.092 125.404 -2.312 RESID 104 (N): HA 4.672 4.672 4.614 0.058 RESID 104 (N): CA 50.696 50.696 53.135 -2.439 RESID 104 (N): CB 36.407 36.407 37.644 -1.237 RESID 105 (A): N 122.653 122.653 118.005 4.648 RESID 105 (A): HA 4.431 4.431 4.688 -0.257 RESID 105 (A): CA 48.668 48.668 51.578 -2.910 RESID 105 (A): CB 18.936 18.936 21.431 -2.495 RESID 106 (F): N 116.011 116.011 116.704 -0.693 RESID 106 (F): HA 5.417 5.417 5.557 -0.140 RESID 106 (F): CA 53.558 53.558 56.668 -3.110 RESID 106 (F): CB 40.484 40.484 43.937 -3.453 RESID 107 (D): N 121.992 121.992 118.736 3.256 RESID 107 (D): HA 4.594 4.594 4.901 -0.307 RESID 107 (D): CA 50.524 50.524 53.636 -3.112 RESID 107 (D): CB 43.091 43.091 45.323 -2.232 RESID 108 (E): N 119.354 119.354 121.480 -2.126 RESID 108 (E): HA 5.009 5.009 5.029 -0.020 RESID 108 (E): CA 51.988 51.988 55.052 -3.064 RESID 108 (E): CB 31.317 31.317 32.994 -1.677 RESID 109 (F): N 122.098 122.098 121.748 0.350 RESID 109 (F): HA 4.958 4.958 4.911 0.047 RESID 109 (F): CA 52.787 52.787 56.441 -3.654 RESID 109 (F): CB 40.443 40.443 42.118 -1.675 RESID 110 (K): N 124.500 124.500 124.535 -0.035 RESID 110 (K): HA 4.692 4.692 5.012 -0.320 RESID 110 (K): CA 51.891 51.891 55.153 -3.262 RESID 110 (K): CB 33.012 33.012 33.437 -0.425 RESID 111 (F): N 125.010 125.010 125.771 -0.761 RESID 111 (F): HA 4.754 4.754 5.197 -0.443 RESID 111 (F): CA 58.184 58.184 57.850 0.334 RESID 111 (F): CB 38.380 38.380 40.795 -2.415 RESID 112 (V): N 122.957 122.957 122.335 0.622 RESID 112 (V): HA 4.440 4.440 4.747 -0.307 RESID 112 (V): CA 58.256 58.256 60.648 -2.392 RESID 112 (V): CB 31.093 31.093 34.078 -2.985 RESID 113 (Q): N 130.864 130.864 126.336 4.528 RESID 113 (Q): HA 5.319 5.319 4.995 0.324 RESID 113 (Q): CA 51.119 51.119 54.080 -2.961 RESID 113 (Q): CB 28.164 28.164 32.072 -3.908 RESID 114 (D): N 126.272 126.272 125.710 0.562 RESID 114 (D): HA 4.327 4.327 4.621 -0.294 RESID 114 (D): CA 51.773 51.773 54.512 -2.739 RESID 114 (D): CB 39.855 39.855 43.007 -3.152 RESID 115 (A): N 120.134 120.134 122.104 -1.970 RESID 115 (A): HA 3.699 3.699 4.151 -0.452 RESID 115 (A): CA 48.901 48.901 52.184 -3.283 RESID 115 (A): CB 17.751 17.751 19.833 -2.082 RESID 116 (A): N 121.377 121.377 125.929 -4.552 RESID 116 (A): HA 3.953 3.953 4.428 -0.475 RESID 116 (A): CA 49.988 49.988 52.025 -2.037 RESID 116 (A): CB 16.200 16.200 19.893 -3.693 RESID 117 (K): N 121.536 121.536 123.648 -2.112 RESID 117 (K): HA 4.139 4.139 4.505 -0.366 RESID 117 (K): CA 53.646 53.646 55.455 -1.809 RESID 117 (K): CB 30.579 30.579 32.045 -1.466 N HA C CA CB H RESID 6 (D): -2.918 0.078 ----- -4.162 -2.821 ----- RESID 7 (P): ----- -0.014 ----- -3.462 -2.601 ----- RESID 8 (D): 2.619 -0.042 ----- -1.319 -2.664 ----- RESID 9 (G): -1.664 ----- ----- -2.306 ----- ----- RESID 10 (L): 2.508 -0.205 ----- -2.139 -2.527 ----- RESID 11 (A): 2.731 -0.290 ----- -2.241 -2.076 ----- RESID 12 (D): -1.911 -0.076 ----- -3.047 -4.711 ----- RESID 13 (P): ----- -0.342 ----- -3.046 -3.346 ----- RESID 14 (M): 1.293 -0.701 ----- -0.765 -2.043 ----- RESID 15 (K): 3.059 -0.288 ----- -4.021 -2.613 ----- RESID 16 (W): 2.126 -0.391 ----- -3.155 -4.205 ----- RESID 17 (S): 4.015 -0.261 ----- -2.483 -3.007 ----- RESID 18 (K): -0.584 0.140 ----- -1.189 -0.533 ----- RESID 19 (V): -1.771 0.278 ----- -4.353 -0.738 ----- RESID 20 (P): ----- -0.165 ----- -2.118 -2.766 ----- RESID 21 (S): 2.944 -0.142 ----- -3.097 -3.188 ----- RESID 22 (G): 1.195 ----- ----- -2.309 ----- ----- RESID 23 (L): 0.683 -0.310 ----- -2.118 -2.083 ----- RESID 24 (K): 0.827 -0.060 ----- -2.212 -0.996 ----- RESID 25 (N): 4.508 -0.054 ----- -2.258 -3.256 ----- RESID 26 (G): 1.208 ----- ----- -1.125 ----- ----- RESID 27 (E): -2.247 0.603 ----- -5.013 -0.285 ----- RESID 28 (L): 1.518 -0.345 ----- -3.349 0.074 ----- RESID 29 (K): 1.988 0.394 ----- -3.127 -3.242 ----- RESID 30 (V): 2.886 -0.352 ----- -1.668 -3.141 ----- RESID 31 (E): 0.223 -0.075 ----- -2.050 -2.738 ----- RESID 32 (A): 5.716 -0.260 ----- -1.130 -3.258 ----- RESID 33 (E): -2.308 -0.431 ----- 0.072 -3.368 ----- RESID 34 (G): -3.895 ----- ----- -4.282 ----- ----- RESID 35 (G): 0.705 ----- ----- -1.905 ----- ----- RESID 36 (S): 1.849 0.155 ----- -2.488 -4.194 ----- RESID 37 (S): 4.229 0.021 ----- -1.630 -2.092 ----- RESID 38 (L): 2.834 0.284 ----- -2.507 -2.963 ----- RESID 39 (F): 1.750 0.293 ----- -5.030 -2.611 ----- RESID 40 (A): -3.420 0.401 ----- -2.028 -0.073 ----- RESID 41 (C): 0.558 0.161 ----- -3.542 -1.556 ----- RESID 42 (K): 1.875 0.163 ----- -3.665 -0.672 ----- RESID 43 (N): 0.026 -0.038 ----- -2.953 -4.911 ----- RESID 44 (Y): 2.042 0.025 ----- -1.978 -4.721 ----- RESID 45 (K): -0.348 -0.854 ----- -1.546 -3.291 ----- RESID 46 (S): -6.128 -0.296 ----- -4.844 -2.768 ----- RESID 47 (F): -2.765 -0.163 ----- -3.025 -3.828 ----- RESID 48 (W): 0.710 0.044 ----- -1.383 -1.387 ----- RESID 49 (I): -0.176 -0.297 ----- -0.396 -0.940 ----- RESID 50 (S): 2.650 -0.027 ----- -1.738 -0.618 ----- RESID 51 (S): -4.959 -0.121 ----- -2.324 -2.036 ----- RESID 52 (V): -3.760 -0.216 ----- -0.190 -3.058 ----- RESID 53 (K): 0.159 0.184 ----- -3.082 -1.478 ----- RESID 54 (E): 3.304 0.797 ----- -2.278 -0.673 ----- RESID 55 (E): 8.360 -0.526 ----- -2.002 -5.254 ----- RESID 56 (G): -3.757 ----- ----- -3.767 ----- ----- RESID 57 (K): 3.334 -0.161 ----- -1.924 -3.233 ----- RESID 58 (F): 1.835 -0.044 ----- -0.312 -2.636 ----- RESID 59 (K): 0.256 -0.012 ----- -4.428 -3.100 ----- RESID 60 (E): 2.851 -0.263 ----- -1.925 -3.237 ----- RESID 61 (N): 1.339 -0.337 ----- -2.845 -3.992 ----- RESID 62 (T): -3.477 -0.230 ----- -3.151 -2.402 ----- RESID 63 (S): 1.285 -0.140 ----- -3.389 -2.946 ----- RESID 64 (Y): 0.394 -0.306 ----- -1.442 -2.979 ----- RESID 65 (K): -1.700 0.134 ----- -3.588 -3.835 ----- RESID 66 (E): -1.981 0.194 ----- -2.267 -2.858 ----- RESID 67 (F): 1.789 -0.330 ----- -1.265 -3.138 ----- RESID 68 (D): 4.913 -0.517 ----- -3.142 -1.525 ----- RESID 69 (G): 5.898 ----- ----- -3.547 ----- ----- RESID 70 (G): 1.456 ----- ----- -2.235 ----- ----- RESID 71 (W): -1.886 -0.194 ----- -2.593 -4.922 ----- RESID 72 (Y): -6.397 -0.044 ----- -5.693 -2.191 ----- RESID 73 (L): -3.724 -0.167 ----- -1.472 -2.872 ----- RESID 74 (V): -0.627 -0.010 ----- -2.491 -1.703 ----- RESID 75 (K): -1.231 0.319 ----- -2.722 -1.595 ----- RESID 76 (I): -1.094 0.868 ----- -3.736 -0.763 ----- RESID 77 (E): -0.240 -0.041 ----- -2.233 -1.128 ----- RESID 78 (D): 7.072 -0.245 ----- -3.770 -4.467 ----- RESID 79 (N): 6.567 -0.394 ----- -2.186 -4.055 ----- RESID 80 (E): 0.326 0.536 ----- -2.514 -1.214 ----- RESID 81 (L): -3.553 -0.337 ----- -3.237 -1.915 ----- RESID 82 (K): 2.963 0.035 ----- -2.303 -3.696 ----- RESID 83 (V): 1.612 0.024 ----- -2.061 -1.921 ----- RESID 84 (I): 0.290 0.181 ----- -1.977 -2.804 ----- RESID 85 (I): 3.101 -0.285 ----- -1.402 -2.533 ----- RESID 86 (N): 4.146 -0.225 ----- -2.398 -3.687 ----- RESID 87 (R): -0.032 -0.234 ----- -2.306 -2.348 ----- RESID 88 (N): 0.619 0.371 ----- -3.998 -3.958 ----- RESID 89 (E): 1.801 0.083 ----- -3.466 -2.208 ----- RESID 90 (T): 1.708 -0.013 ----- -1.596 -3.734 ----- RESID 91 (N): -2.428 -0.214 ----- -2.933 -3.060 ----- RESID 92 (A): -1.170 0.044 ----- -2.382 -1.117 ----- RESID 93 (S): -3.430 -0.023 ----- -3.994 -2.826 ----- RESID 94 (R): -1.664 0.102 ----- -2.651 -3.736 ----- RESID 95 (S): 0.703 0.692 ----- -3.268 -1.127 ----- RESID 96 (F): -2.946 0.248 ----- -2.266 -3.686 ----- RESID 97 (T): -1.739 0.025 ----- -3.259 -2.352 ----- RESID 98 (V): 4.811 -0.155 ----- -2.238 -1.395 ----- RESID 99 (C): 0.366 -0.090 ----- -2.550 -3.553 ----- RESID 100 (V): -4.151 0.163 ----- -3.896 -1.562 ----- RESID 101 (E): -2.526 0.105 ----- -2.442 -1.933 ----- RESID 102 (A): 1.395 -0.382 ----- -2.250 -0.867 ----- RESID 103 (G): 2.322 ----- ----- -1.003 ----- ----- RESID 104 (N): -2.312 0.058 ----- -2.439 -1.237 ----- RESID 105 (A): 4.648 -0.257 ----- -2.910 -2.495 ----- RESID 106 (F): -0.693 -0.140 ----- -3.110 -3.453 ----- RESID 107 (D): 3.256 -0.307 ----- -3.112 -2.232 ----- RESID 108 (E): -2.126 -0.020 ----- -3.064 -1.677 ----- RESID 109 (F): 0.350 0.047 ----- -3.654 -1.675 ----- RESID 110 (K): -0.035 -0.320 ----- -3.262 -0.425 ----- RESID 111 (F): -0.761 -0.443 ----- 0.334 -2.415 ----- RESID 112 (V): 0.622 -0.307 ----- -2.392 -2.985 ----- RESID 113 (Q): 4.528 0.324 ----- -2.961 -3.908 ----- RESID 114 (D): 0.562 -0.294 ----- -2.739 -3.152 ----- RESID 115 (A): -1.970 -0.452 ----- -3.283 -2.082 ----- RESID 116 (A): -4.552 -0.475 ----- -2.037 -3.693 ----- RESID 117 (K): -2.112 -0.366 ----- -1.809 -1.466 ----- DATA CS_STAT_INFO N RMS: 2.892 ppm Count: 110 Average Difference: -0.453 +/- 2.869 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 112 Average Difference: 0.094 +/- 0.404 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.787 ppm Count: 113 Average Difference: 2.576 +/- 1.068 ppm DATA CS_STAT_INFO CB RMS: 2.797 ppm Count: 104 Average Difference: 2.540 +/- 1.176 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm