For BMRB entry 25156: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 30 (L): N 118.365 118.365 123.264 -4.899 RESID 30 (L): HA 4.360 4.360 4.413 -0.053 RESID 30 (L): CA 54.400 54.400 54.630 -0.230 RESID 30 (L): CB 43.200 43.200 42.486 0.714 RESID 30 (L): H 8.544 8.544 7.865 0.679 RESID 31 (K): N 119.962 119.962 123.329 -3.367 RESID 31 (K): HA 4.660 4.660 4.542 0.118 RESID 31 (K): CA 54.500 54.500 55.393 -0.893 RESID 31 (K): CB 35.700 35.700 33.801 1.899 RESID 31 (K): H 9.499 9.499 8.609 0.890 RESID 32 (G): N 107.471 107.471 109.226 -1.755 RESID 32 (G): CA 45.900 45.900 45.151 0.749 RESID 32 (G): H 8.548 8.548 8.121 0.427 RESID 33 (E): N 124.823 124.823 119.774 5.049 RESID 33 (E): HA 4.010 4.010 4.005 0.005 RESID 33 (E): CA 58.400 58.400 58.897 -0.497 RESID 33 (E): CB 28.800 28.800 29.592 -0.792 RESID 33 (E): H 9.049 9.049 8.828 0.221 RESID 34 (T): N 116.008 116.008 116.689 -0.681 RESID 34 (T): HA 4.150 4.150 3.857 0.293 RESID 34 (T): CA 66.200 66.200 65.748 0.452 RESID 34 (T): CB 68.500 68.500 68.406 0.094 RESID 34 (T): H 7.772 7.772 8.219 -0.447 RESID 35 (K): N 119.081 119.081 120.662 -1.581 RESID 35 (K): HA 3.650 3.650 4.128 -0.478 RESID 35 (K): CA 59.400 59.400 59.110 0.290 RESID 35 (K): CB 32.300 32.300 32.713 -0.413 RESID 35 (K): H 6.838 6.838 7.529 -0.691 RESID 36 (I): N 116.476 116.476 116.853 -0.377 RESID 36 (I): HA 3.740 3.740 4.025 -0.285 RESID 36 (I): CA 63.800 63.800 63.174 0.626 RESID 36 (I): CB 38.100 38.100 37.798 0.302 RESID 36 (I): H 7.020 7.020 7.667 -0.647 RESID 37 (I): N 119.272 119.272 122.614 -3.342 RESID 37 (I): HA 3.690 3.690 3.605 0.085 RESID 37 (I): CA 64.500 64.500 65.202 -0.702 RESID 37 (I): CB 39.400 39.400 38.061 1.339 RESID 37 (I): H 8.507 8.507 8.871 -0.364 RESID 38 (L): N 118.624 118.624 120.486 -1.862 RESID 38 (L): HA 4.270 4.270 4.024 0.246 RESID 38 (L): CA 57.600 57.600 57.999 -0.399 RESID 38 (L): CB 40.100 40.100 41.507 -1.407 RESID 38 (L): H 8.363 8.363 7.676 0.687 RESID 39 (E): N 118.123 118.123 118.861 -0.738 RESID 39 (E): HA 4.000 4.000 4.016 -0.016 RESID 39 (E): CA 59.900 59.900 59.622 0.278 RESID 39 (E): CB 28.000 28.000 29.258 -1.258 RESID 39 (E): H 8.663 8.663 7.581 1.082 RESID 40 (R): N 120.230 120.230 119.272 0.958 RESID 40 (R): HA 4.190 4.190 4.082 0.108 RESID 40 (R): CA 58.500 58.500 58.855 -0.355 RESID 40 (R): CB 29.500 29.500 29.815 -0.315 RESID 40 (R): H 7.977 7.977 8.725 -0.748 RESID 41 (S): N 114.690 114.690 114.929 -0.239 RESID 41 (S): HA 4.210 4.210 4.294 -0.084 RESID 41 (S): CA 61.900 61.900 61.717 0.183 RESID 41 (S): CB 63.000 63.000 62.904 0.096 RESID 41 (S): H 7.975 7.975 7.840 0.135 RESID 42 (A): N 124.202 124.202 124.922 -0.720 RESID 42 (A): HA 3.670 3.670 4.180 -0.510 RESID 42 (A): CA 54.700 54.700 54.963 -0.263 RESID 42 (A): CB 17.200 17.200 18.315 -1.115 RESID 42 (A): H 8.578 8.578 7.866 0.712 RESID 43 (K): N 121.324 121.324 119.338 1.986 RESID 43 (K): HA 4.060 4.060 3.931 0.129 RESID 43 (K): CA 58.400 58.400 59.871 -1.472 RESID 43 (K): CB 31.300 31.300 32.303 -1.003 RESID 43 (K): H 7.958 7.958 8.153 -0.195 RESID 44 (D): N 118.176 118.176 119.439 -1.263 RESID 44 (D): HA 4.390 4.390 4.447 -0.057 RESID 44 (D): CA 57.200 57.200 57.157 0.043 RESID 44 (D): CB 39.300 39.300 40.574 -1.274 RESID 44 (D): H 8.111 8.111 7.669 0.442 RESID 45 (I): N 117.643 117.643 119.573 -1.930 RESID 45 (I): HA 3.820 3.820 3.587 0.233 RESID 45 (I): CA 64.700 64.700 65.379 -0.679 RESID 45 (I): CB 37.600 37.600 37.846 -0.246 RESID 45 (I): H 7.417 7.417 7.523 -0.106 RESID 46 (T): N 116.310 116.310 115.576 0.734 RESID 46 (T): HA 4.160 4.160 3.884 0.276 RESID 46 (T): CA 66.200 66.200 66.927 -0.727 RESID 46 (T): CB 67.500 67.500 68.279 -0.779 RESID 46 (T): H 7.702 7.702 8.164 -0.462 RESID 47 (D): N 121.550 121.550 120.844 0.706 RESID 47 (D): HA 4.460 4.460 4.474 -0.014 RESID 47 (D): CA 57.000 57.000 56.596 0.404 RESID 47 (D): CB 39.400 39.400 40.836 -1.436 RESID 47 (D): H 9.154 9.154 8.214 0.940 RESID 48 (E): N 122.105 122.105 120.679 1.426 RESID 48 (E): HA 4.270 4.270 4.022 0.248 RESID 48 (E): CA 58.500 58.500 59.352 -0.852 RESID 48 (E): CB 29.000 29.000 29.109 -0.109 RESID 48 (E): H 7.812 7.812 8.029 -0.217 RESID 49 (I): N 119.770 119.770 118.517 1.253 RESID 49 (I): HA 3.580 3.580 3.749 -0.169 RESID 49 (I): CA 65.700 65.700 64.119 1.581 RESID 49 (I): CB 36.900 36.900 36.281 0.620 RESID 49 (I): H 8.655 8.655 7.636 1.019 RESID 50 (N): N 118.094 118.094 118.421 -0.327 RESID 50 (N): HA 4.460 4.460 4.384 0.076 RESID 50 (N): CA 55.900 55.900 56.290 -0.390 RESID 50 (N): CB 37.000 37.000 38.209 -1.209 RESID 50 (N): H 8.399 8.399 7.718 0.681 RESID 51 (K): N 122.985 122.985 120.064 2.921 RESID 51 (K): HA 4.100 4.100 4.013 0.087 RESID 51 (K): CA 59.500 59.500 59.671 -0.171 RESID 51 (K): CB 31.700 31.700 32.381 -0.681 RESID 51 (K): H 7.949 7.949 7.896 0.053 RESID 52 (I): N 121.342 121.342 119.401 1.941 RESID 52 (I): HA 3.790 3.790 4.029 -0.239 RESID 52 (I): CA 65.800 65.800 62.735 3.065 RESID 52 (I): CB 38.500 38.500 36.880 1.620 RESID 52 (I): H 8.584 8.584 7.738 0.846 RESID 53 (K): N 118.268 118.268 120.904 -2.636 RESID 53 (K): HA 3.920 3.920 3.711 0.209 RESID 53 (K): CA 60.400 60.400 60.546 -0.146 RESID 53 (K): CB 32.100 32.100 32.010 0.090 RESID 53 (K): H 8.548 8.548 7.974 0.574 RESID 54 (K): N 122.485 122.485 117.406 5.079 RESID 54 (K): HA 4.160 4.160 3.995 0.165 RESID 54 (K): CA 58.900 58.900 59.178 -0.278 RESID 54 (K): CB 31.800 31.800 32.009 -0.209 RESID 54 (K): H 7.855 7.855 7.963 -0.108 RESID 55 (D): N 120.775 120.775 120.630 0.145 RESID 55 (D): HA 4.340 4.340 4.517 -0.177 RESID 55 (D): CA 56.900 56.900 56.606 0.294 RESID 55 (D): CB 39.900 39.900 40.904 -1.004 RESID 55 (D): H 8.813 8.813 7.664 1.149 RESID 56 (A): N 123.205 123.205 122.270 0.935 RESID 56 (A): HA 3.520 3.520 4.063 -0.543 RESID 56 (A): CA 55.100 55.100 55.309 -0.208 RESID 56 (A): CB 17.100 17.100 18.854 -1.754 RESID 56 (A): H 9.101 9.101 8.557 0.544 RESID 57 (A): N 121.461 121.461 120.419 1.042 RESID 57 (A): HA 4.240 4.240 4.006 0.234 RESID 57 (A): CA 54.800 54.800 54.686 0.114 RESID 57 (A): CB 17.300 17.300 18.302 -1.002 RESID 57 (A): H 7.770 7.770 8.086 -0.316 RESID 58 (D): N 119.548 119.548 120.228 -0.680 RESID 58 (D): HA 4.390 4.390 4.431 -0.041 RESID 58 (D): CA 56.400 56.400 56.360 0.040 RESID 58 (D): CB 39.800 39.800 40.858 -1.058 RESID 58 (D): H 8.443 8.443 7.962 0.481 RESID 59 (N): N 115.622 115.622 114.862 0.760 RESID 59 (N): HA 4.650 4.650 4.664 -0.014 RESID 59 (N): CA 53.000 53.000 52.912 0.088 RESID 59 (N): CB 39.200 39.200 38.909 0.291 RESID 59 (N): H 7.500 7.500 7.523 -0.023 RESID 60 (N): N 116.019 116.019 117.852 -1.833 RESID 60 (N): HA 4.330 4.330 4.326 0.004 RESID 60 (N): CA 54.300 54.300 53.940 0.360 RESID 60 (N): CB 36.700 36.700 37.296 -0.596 RESID 60 (N): H 7.930 7.930 7.733 0.197 RESID 61 (V): N 119.072 119.072 119.629 -0.557 RESID 61 (V): HA 3.960 3.960 4.183 -0.223 RESID 61 (V): CA 61.500 61.500 60.638 0.862 RESID 61 (V): CB 32.600 32.600 33.942 -1.342 RESID 61 (V): H 8.245 8.245 7.671 0.574 RESID 62 (N): N 125.564 125.564 124.802 0.762 RESID 62 (N): HA 4.640 4.640 4.558 0.082 RESID 62 (N): CA 52.100 52.100 54.193 -2.093 RESID 62 (N): CB 38.600 38.600 38.566 0.034 RESID 62 (N): H 8.524 8.524 8.621 -0.097 RESID 63 (F): N 125.711 125.711 127.369 -1.658 RESID 63 (F): CA 60.700 60.700 61.374 -0.674 RESID 63 (F): CB 38.300 38.300 39.303 -1.003 RESID 63 (F): H 8.904 8.904 8.507 0.397 RESID 64 (A): N 121.816 121.816 120.988 0.828 RESID 64 (A): HA 4.200 4.200 4.121 0.079 RESID 64 (A): CA 53.800 53.800 53.986 -0.186 RESID 64 (A): CB 17.700 17.700 17.707 -0.007 RESID 64 (A): H 8.492 8.492 8.905 -0.413 RESID 65 (A): N 118.873 118.873 121.959 -3.086 RESID 65 (A): HA 4.180 4.180 4.092 0.088 RESID 65 (A): CA 53.400 53.400 54.172 -0.772 RESID 65 (A): CB 18.500 18.500 18.154 0.346 RESID 65 (A): H 7.984 7.984 7.385 0.599 RESID 66 (F): N 115.587 115.587 115.631 -0.044 RESID 66 (F): HA 4.060 4.060 4.016 0.044 RESID 66 (F): CA 60.700 60.700 61.263 -0.563 RESID 66 (F): CB 38.500 38.500 38.595 -0.095 RESID 66 (F): H 7.795 7.795 7.756 0.039 RESID 67 (T): N 109.477 109.477 109.314 0.163 RESID 67 (T): HA 4.330 4.330 4.299 0.031 RESID 67 (T): CA 61.900 61.900 62.523 -0.623 RESID 67 (T): CB 69.000 69.000 70.627 -1.627 RESID 67 (T): H 7.563 7.563 7.598 -0.035 RESID 68 (D): N 122.883 122.883 122.080 0.803 RESID 68 (D): HA 4.650 4.650 4.287 0.363 RESID 68 (D): CA 54.600 54.600 56.405 -1.805 RESID 68 (D): CB 40.900 40.900 39.933 0.967 RESID 68 (D): H 7.969 7.969 8.741 -0.772 RESID 69 (S): N 115.778 115.778 115.226 0.552 RESID 69 (S): HA 4.410 4.410 4.651 -0.241 RESID 69 (S): CA 58.500 58.500 57.673 0.827 RESID 69 (S): CB 63.400 63.400 65.941 -2.541 RESID 69 (S): H 8.277 8.277 8.117 0.160 RESID 70 (E): N 122.040 122.040 121.921 0.119 RESID 70 (E): HA 4.360 4.360 4.331 0.029 RESID 70 (E): CA 56.600 56.600 57.067 -0.467 RESID 70 (E): CB 29.300 29.300 29.921 -0.621 RESID 70 (E): H 8.464 8.464 8.644 -0.180 RESID 71 (T): N 113.162 113.162 121.971 -8.809 RESID 71 (T): HA 4.320 4.320 4.366 -0.046 RESID 71 (T): CA 61.900 61.900 62.271 -0.371 RESID 71 (T): CB 69.200 69.200 68.769 0.431 RESID 71 (T): H 8.060 8.060 8.327 -0.267 RESID 72 (G): N 111.140 111.140 114.233 -3.093 RESID 72 (G): CA 45.200 45.200 44.822 0.378 RESID 72 (G): H 8.412 8.412 8.124 0.288 RESID 73 (S): N 115.757 115.757 118.773 -3.016 RESID 73 (S): HA 4.410 4.410 4.504 -0.094 RESID 73 (S): CA 58.400 58.400 58.507 -0.107 RESID 73 (S): CB 63.400 63.400 63.777 -0.377 RESID 73 (S): H 8.237 8.237 8.436 -0.199 RESID 75 (V): N 118.866 118.866 122.928 -4.062 RESID 75 (V): HA 4.150 4.150 3.835 0.315 RESID 75 (V): CA 61.900 61.900 63.672 -1.772 RESID 75 (V): CB 32.600 32.600 32.301 0.299 RESID 75 (V): H 7.997 7.997 8.360 -0.363 RESID 76 (S): N 117.059 117.059 108.954 8.105 RESID 76 (S): HA 4.280 4.280 3.973 0.307 RESID 76 (S): CA 58.600 58.600 59.091 -0.491 RESID 76 (S): CB 63.400 63.400 62.532 0.868 RESID 76 (S): H 8.183 8.183 8.479 -0.296 RESID 77 (E): N 121.924 121.924 117.674 4.250 RESID 77 (E): HA 4.320 4.320 3.961 0.359 RESID 77 (E): CA 55.900 55.900 57.700 -1.800 RESID 77 (E): CB 29.700 29.700 29.587 0.113 RESID 77 (E): H 8.302 8.302 8.378 -0.076 RESID 78 (N): N 120.401 120.401 117.788 2.613 RESID 78 (N): HA 4.760 4.760 4.657 0.103 RESID 78 (N): CA 52.900 52.900 53.315 -0.415 RESID 78 (N): CB 39.100 39.100 38.841 0.259 RESID 78 (N): H 8.308 8.308 7.929 0.379 RESID 79 (S): CA 58.300 58.300 61.082 -2.782 RESID 79 (S): CB 62.300 62.300 63.134 -0.834 RESID 80 (F): N 121.812 121.812 123.738 -1.926 RESID 80 (F): HA 4.220 4.220 4.164 0.056 RESID 80 (F): CA 61.200 61.200 61.731 -0.531 RESID 80 (F): CB 38.200 38.200 39.119 -0.919 RESID 80 (F): H 8.280 8.280 9.237 -0.957 RESID 81 (I): N 119.199 119.199 118.451 0.748 RESID 81 (I): HA 3.230 3.230 2.945 0.285 RESID 81 (I): CA 63.600 63.600 64.000 -0.400 RESID 81 (I): CB 36.700 36.700 36.575 0.125 RESID 81 (I): H 7.483 7.483 7.336 0.147 RESID 82 (L): N 117.108 117.108 119.088 -1.980 RESID 82 (L): HA 4.120 4.120 3.866 0.254 RESID 82 (L): CA 57.600 57.600 58.090 -0.490 RESID 82 (L): CB 42.700 42.700 41.151 1.549 RESID 82 (L): H 7.464 7.464 7.298 0.166 RESID 83 (E): N 117.300 117.300 119.241 -1.941 RESID 83 (E): HA 3.670 3.670 3.913 -0.243 RESID 83 (E): CA 58.900 58.900 59.018 -0.118 RESID 83 (E): CB 29.100 29.100 29.461 -0.361 RESID 83 (E): H 8.093 8.093 8.745 -0.652 RESID 84 (A): N 122.149 122.149 121.478 0.671 RESID 84 (A): HA 3.850 3.850 3.910 -0.060 RESID 84 (A): CA 55.000 55.000 55.160 -0.161 RESID 84 (A): CB 18.400 18.400 18.087 0.313 RESID 84 (A): H 8.431 8.431 8.329 0.102 RESID 85 (K): N 116.458 116.458 118.378 -1.920 RESID 85 (K): HA 3.960 3.960 3.967 -0.007 RESID 85 (K): CA 60.700 60.700 59.569 1.131 RESID 85 (K): CB 31.800 31.800 32.433 -0.633 RESID 85 (K): H 8.122 8.122 7.719 0.403 RESID 86 (V): N 122.206 122.206 118.725 3.481 RESID 86 (V): HA 3.340 3.340 3.661 -0.321 RESID 86 (V): CA 67.600 67.600 66.333 1.267 RESID 86 (V): CB 31.400 31.400 31.412 -0.012 RESID 86 (V): H 8.116 8.116 7.310 0.806 RESID 87 (R): N 122.354 122.354 119.590 2.764 RESID 87 (R): HA 4.030 4.030 3.947 0.083 RESID 87 (R): CA 59.400 59.400 59.845 -0.445 RESID 87 (R): CB 30.800 30.800 29.751 1.049 RESID 87 (R): H 8.768 8.768 7.463 1.305 RESID 88 (A): N 119.659 119.659 118.510 1.149 RESID 88 (A): HA 3.900 3.900 4.280 -0.380 RESID 88 (A): CA 54.800 54.800 54.317 0.483 RESID 88 (A): CB 18.200 18.200 18.378 -0.178 RESID 88 (A): H 8.789 8.789 7.602 1.187 RESID 89 (T): N 105.646 105.646 115.670 -10.024 RESID 89 (T): HA 4.310 4.310 4.173 0.137 RESID 89 (T): CA 65.600 65.600 66.786 -1.186 RESID 89 (T): CB 67.900 67.900 68.896 -0.996 RESID 89 (T): H 8.063 8.063 7.384 0.679 RESID 90 (T): N 120.262 120.262 118.839 1.423 RESID 90 (T): HA 4.370 4.370 4.109 0.261 RESID 90 (T): CA 67.000 67.000 66.469 0.531 RESID 90 (T): CB 68.200 68.200 68.854 -0.654 RESID 90 (T): H 8.021 8.021 8.415 -0.394 RESID 91 (V): N 119.100 119.100 119.877 -0.777 RESID 91 (V): HA 4.020 4.020 3.752 0.268 RESID 91 (V): CA 65.300 65.300 65.537 -0.237 RESID 91 (V): CB 30.900 30.900 31.677 -0.777 RESID 91 (V): H 7.653 7.653 7.438 0.215 RESID 92 (A): N 124.800 124.800 121.866 2.934 RESID 92 (A): HA 4.300 4.300 4.077 0.223 RESID 92 (A): CA 54.600 54.600 54.931 -0.331 RESID 92 (A): CB 19.500 19.500 18.113 1.387 RESID 92 (A): H 8.189 8.189 7.468 0.721 RESID 93 (E): N 120.300 120.300 118.046 2.254 RESID 93 (E): HA 3.780 3.780 3.966 -0.186 RESID 93 (E): CA 60.200 60.200 59.660 0.540 RESID 93 (E): CB 28.700 28.700 29.364 -0.664 RESID 93 (E): H 8.710 8.710 8.572 0.138 RESID 94 (K): N 119.247 119.247 119.168 0.079 RESID 94 (K): HA 4.100 4.100 4.041 0.059 RESID 94 (K): CA 59.500 59.500 59.118 0.382 RESID 94 (K): CB 31.500 31.500 32.199 -0.699 RESID 94 (K): H 7.575 7.575 7.455 0.120 RESID 95 (F): N 121.711 121.711 121.030 0.681 RESID 95 (F): HA 4.610 4.610 4.161 0.449 RESID 95 (F): CA 59.700 59.700 61.735 -2.035 RESID 95 (F): CB 39.000 39.000 39.161 -0.161 RESID 95 (F): H 7.467 7.467 7.900 -0.433 RESID 96 (V): N 119.674 119.674 119.201 0.473 RESID 96 (V): HA 3.130 3.130 3.761 -0.631 RESID 96 (V): CA 66.900 66.900 66.423 0.477 RESID 96 (V): CB 31.000 31.000 31.060 -0.060 RESID 96 (V): H 8.186 8.186 7.713 0.473 RESID 97 (T): N 117.086 117.086 114.801 2.285 RESID 97 (T): HA 4.300 4.300 4.041 0.259 RESID 97 (T): CA 65.600 65.600 65.962 -0.362 RESID 97 (T): CB 68.300 68.300 68.629 -0.329 RESID 97 (T): H 8.470 8.470 8.167 0.303 RESID 98 (A): N 126.429 126.429 124.181 2.248 RESID 98 (A): HA 4.170 4.170 4.030 0.140 RESID 98 (A): CA 55.100 55.100 55.029 0.071 RESID 98 (A): CB 16.700 16.700 17.844 -1.144 RESID 98 (A): H 7.842 7.842 8.037 -0.195 RESID 99 (I): N 121.241 121.241 119.528 1.713 RESID 99 (I): HA 3.480 3.480 3.520 -0.040 RESID 99 (I): CA 64.000 64.000 65.323 -1.323 RESID 99 (I): CB 35.200 35.200 37.902 -2.702 RESID 99 (I): H 7.937 7.937 7.737 0.200 RESID 100 (E): N 118.069 118.069 118.602 -0.533 RESID 100 (E): HA 3.720 3.720 3.957 -0.237 RESID 100 (E): CA 59.000 59.000 58.996 0.004 RESID 100 (E): CB 29.300 29.300 29.386 -0.086 RESID 100 (E): H 8.458 8.458 7.656 0.802 RESID 101 (G): N 107.210 107.210 107.278 -0.068 RESID 101 (G): CA 46.900 46.900 45.910 0.990 RESID 101 (G): H 8.411 8.411 7.723 0.688 RESID 102 (E): N 121.134 121.134 122.210 -1.076 RESID 102 (E): HA 4.180 4.180 3.817 0.363 RESID 102 (E): CA 57.800 57.800 58.581 -0.781 RESID 102 (E): CB 28.700 28.700 29.291 -0.591 RESID 102 (E): H 8.344 8.344 8.833 -0.489 RESID 103 (A): N 121.862 121.862 119.942 1.920 RESID 103 (A): HA 4.050 4.050 3.880 0.171 RESID 103 (A): CA 56.000 56.000 54.449 1.552 RESID 103 (A): CB 16.500 16.500 18.524 -2.024 RESID 103 (A): H 9.325 9.325 7.435 1.890 RESID 104 (T): N 110.782 110.782 112.648 -1.866 RESID 104 (T): HA 4.330 4.330 3.839 0.491 RESID 104 (T): CA 67.000 67.000 64.875 2.125 RESID 104 (T): CB 68.100 68.100 67.442 0.658 RESID 104 (T): H 7.796 7.796 8.151 -0.355 RESID 105 (K): N 123.041 123.041 119.693 3.348 RESID 105 (K): HA 4.050 4.050 4.431 -0.381 RESID 105 (K): CA 59.200 59.200 57.172 2.028 RESID 105 (K): CB 32.200 32.200 33.468 -1.268 RESID 105 (K): H 7.728 7.728 8.238 -0.510 RESID 106 (L): N 117.015 117.015 117.819 -0.804 RESID 106 (L): HA 4.510 4.510 4.635 -0.125 RESID 106 (L): CA 54.200 54.200 56.292 -2.092 RESID 106 (L): CB 42.300 42.300 43.131 -0.831 RESID 106 (L): H 7.768 7.768 7.591 0.177 RESID 107 (K): N 122.173 122.173 120.078 2.095 RESID 107 (K): HA 3.920 3.920 3.931 -0.011 RESID 107 (K): CA 60.900 60.900 59.313 1.587 RESID 107 (K): CB 32.500 32.500 32.309 0.191 RESID 107 (K): H 7.452 7.452 8.413 -0.961 RESID 108 (K): N 114.243 114.243 114.778 -0.535 RESID 108 (K): HA 4.600 4.600 4.463 0.137 RESID 108 (K): CA 56.800 56.800 56.430 0.370 RESID 108 (K): CB 32.800 32.800 33.065 -0.265 RESID 108 (K): H 8.735 8.735 7.525 1.210 RESID 109 (T): N 106.918 106.918 111.837 -4.919 RESID 109 (T): HA 4.410 4.410 3.960 0.450 RESID 109 (T): CA 61.500 61.500 59.917 1.583 RESID 109 (T): CB 69.700 69.700 66.072 3.628 RESID 109 (T): H 7.530 7.530 7.663 -0.133 RESID 110 (G): N 111.753 111.753 111.714 0.039 RESID 110 (G): CA 45.200 45.200 46.698 -1.498 RESID 110 (G): H 9.066 9.066 7.764 1.302 RESID 111 (S): N 118.638 118.638 114.448 4.190 RESID 111 (S): HA 4.930 4.930 4.600 0.330 RESID 111 (S): CA 56.600 56.600 56.855 -0.255 RESID 111 (S): CB 66.400 66.400 64.380 2.020 RESID 111 (S): H 8.709 8.709 7.978 0.731 RESID 112 (S): N 116.928 116.928 117.960 -1.032 RESID 112 (S): CA 61.200 61.200 60.458 0.742 RESID 112 (S): CB 62.500 62.500 63.145 -0.645 RESID 112 (S): H 9.082 9.082 8.831 0.251 RESID 113 (G): CA 46.300 46.300 45.873 0.427 RESID 114 (E): N 122.746 122.746 121.681 1.065 RESID 114 (E): HA 3.750 3.750 4.121 -0.371 RESID 114 (E): CA 59.000 59.000 58.592 0.408 RESID 114 (E): CB 28.900 28.900 29.199 -0.299 RESID 114 (E): H 7.628 7.628 7.848 -0.220 RESID 115 (F): N 118.328 118.328 118.155 0.173 RESID 115 (F): HA 4.420 4.420 4.279 0.141 RESID 115 (F): CA 61.500 61.500 62.136 -0.636 RESID 115 (F): CB 36.900 36.900 38.526 -1.626 RESID 115 (F): H 7.102 7.102 7.877 -0.775 RESID 116 (S): N 115.349 115.349 113.988 1.361 RESID 116 (S): HA 4.510 4.510 4.495 0.015 RESID 116 (S): CA 61.700 61.700 60.191 1.509 RESID 116 (S): CB 62.800 62.800 62.955 -0.155 RESID 116 (S): H 8.940 8.940 8.114 0.826 RESID 117 (A): N 122.730 122.730 125.022 -2.292 RESID 117 (A): HA 4.270 4.270 4.057 0.213 RESID 117 (A): CA 54.800 54.800 55.224 -0.423 RESID 117 (A): CB 17.400 17.400 18.033 -0.633 RESID 117 (A): H 7.501 7.501 8.009 -0.508 RESID 118 (M): N 118.754 118.754 116.628 2.126 RESID 118 (M): HA 3.950 3.950 4.158 -0.208 RESID 118 (M): CA 60.300 60.300 59.364 0.936 RESID 118 (M): CB 31.500 31.500 32.659 -1.159 RESID 118 (M): H 7.812 7.812 7.648 0.164 RESID 119 (Y): N 119.385 119.385 118.941 0.444 RESID 119 (Y): HA 4.350 4.350 4.263 0.087 RESID 119 (Y): CA 61.300 61.300 60.684 0.616 RESID 119 (Y): CB 37.200 37.200 38.194 -0.994 RESID 119 (Y): H 8.213 8.213 7.920 0.293 RESID 120 (N): N 116.665 116.665 119.024 -2.359 RESID 120 (N): HA 4.150 4.150 3.772 0.378 RESID 120 (N): CA 56.200 56.200 55.723 0.477 RESID 120 (N): CB 37.500 37.500 38.122 -0.622 RESID 120 (N): H 8.592 8.592 8.281 0.311 RESID 121 (M): N 118.788 118.788 118.442 0.346 RESID 121 (M): HA 4.250 4.250 4.040 0.210 RESID 121 (M): CA 59.500 59.500 59.187 0.313 RESID 121 (M): CB 33.800 33.800 32.464 1.336 RESID 121 (M): H 7.900 7.900 7.443 0.457 RESID 122 (M): N 118.670 118.670 120.058 -1.388 RESID 122 (M): HA 3.950 3.950 3.847 0.103 RESID 122 (M): CA 60.300 60.300 58.814 1.486 RESID 122 (M): CB 33.400 33.400 32.589 0.811 RESID 122 (M): H 7.813 7.813 7.434 0.379 RESID 123 (L): N 118.865 118.865 119.120 -0.255 RESID 123 (L): HA 3.910 3.910 3.948 -0.038 RESID 123 (L): CA 57.500 57.500 58.560 -1.060 RESID 123 (L): CB 41.500 41.500 41.492 0.008 RESID 123 (L): H 7.941 7.941 7.468 0.473 RESID 124 (E): N 121.088 121.088 118.854 2.234 RESID 124 (E): HA 3.950 3.950 3.978 -0.028 RESID 124 (E): CA 59.300 59.300 59.249 0.051 RESID 124 (E): CB 29.000 29.000 29.441 -0.441 RESID 124 (E): H 8.398 8.398 7.414 0.984 RESID 125 (V): N 112.092 112.092 119.063 -6.971 RESID 125 (V): HA 4.000 4.000 3.648 0.352 RESID 125 (V): CA 63.100 63.100 65.600 -2.500 RESID 125 (V): CB 31.200 31.200 30.494 0.707 RESID 125 (V): H 7.682 7.682 8.430 -0.748 RESID 126 (S): N 116.396 116.396 115.696 0.700 RESID 126 (S): CA 63.300 63.300 60.863 2.437 RESID 126 (S): CB 62.800 62.800 62.183 0.617 RESID 126 (S): H 7.410 7.410 7.546 -0.136 RESID 127 (G): N 107.199 107.199 110.485 -3.286 RESID 127 (G): CA 48.100 48.100 46.625 1.475 RESID 127 (G): H 7.321 7.321 8.157 -0.836 RESID 128 (P): HA 4.310 4.310 4.120 0.190 RESID 128 (P): CA 64.800 64.800 65.682 -0.882 RESID 128 (P): CB 32.000 32.000 31.420 0.580 RESID 129 (L): N 113.172 113.172 115.964 -2.792 RESID 129 (L): HA 3.900 3.900 3.921 -0.021 RESID 129 (L): CA 57.400 57.400 58.614 -1.214 RESID 129 (L): CB 41.000 41.000 41.257 -0.257 RESID 129 (L): H 6.913 6.913 7.777 -0.864 RESID 130 (E): N 121.331 121.331 119.270 2.061 RESID 130 (E): HA 4.120 4.120 4.122 -0.002 RESID 130 (E): CA 59.300 59.300 59.062 0.238 RESID 130 (E): CB 28.500 28.500 29.378 -0.878 RESID 130 (E): H 8.203 8.203 7.923 0.280 RESID 131 (E): HA 3.970 3.970 4.072 -0.102 RESID 131 (E): CA 58.500 58.500 58.511 -0.011 RESID 131 (E): CB 29.200 29.200 29.627 -0.426 RESID 132 (L): N 115.804 115.804 118.084 -2.280 RESID 132 (L): HA 3.910 3.910 3.463 0.447 RESID 132 (L): CA 53.100 53.100 56.138 -3.038 RESID 132 (L): CB 41.200 41.200 42.510 -1.310 RESID 132 (L): H 6.977 6.977 7.663 -0.686 RESID 133 (G): N 105.653 105.653 103.482 2.171 RESID 133 (G): CA 45.100 45.100 44.615 0.485 RESID 133 (G): H 7.484 7.484 7.648 -0.164 RESID 134 (V): CA 62.900 62.900 63.137 -0.237 RESID 134 (V): CB 31.800 31.800 31.950 -0.149 RESID 137 (M): CA 58.100 58.100 55.185 2.915 RESID 138 (T): N 115.359 115.359 118.527 -3.168 RESID 138 (T): CA 67.100 67.100 65.789 1.311 RESID 138 (T): H 9.225 9.225 8.534 0.691 RESID 139 (K): N 123.109 123.109 120.434 2.675 RESID 139 (K): HA 4.200 4.200 4.073 0.127 RESID 139 (K): CA 57.900 57.900 60.318 -2.418 RESID 139 (K): CB 31.600 31.600 32.134 -0.534 RESID 139 (K): H 8.172 8.172 8.347 -0.175 RESID 140 (T): N 115.472 115.472 113.930 1.542 RESID 140 (T): HA 4.000 4.000 4.107 -0.107 RESID 140 (T): CA 67.000 67.000 65.698 1.302 RESID 140 (T): CB 68.200 68.200 68.095 0.105 RESID 140 (T): H 8.063 8.063 7.651 0.412 RESID 141 (V): N 121.319 121.319 121.740 -0.421 RESID 141 (V): HA 3.630 3.630 3.606 0.024 RESID 141 (V): CA 67.200 67.200 66.440 0.760 RESID 141 (V): CB 31.500 31.500 31.575 -0.075 RESID 141 (V): H 7.753 7.753 7.433 0.320 RESID 142 (T): N 114.753 114.753 116.043 -1.290 RESID 142 (T): HA 4.380 4.380 4.160 0.220 RESID 142 (T): CA 65.900 65.900 66.407 -0.507 RESID 142 (T): CB 67.800 67.800 68.365 -0.565 RESID 142 (T): H 8.965 8.965 8.345 0.620 RESID 143 (D): N 123.699 123.699 122.592 1.107 RESID 143 (D): HA 4.410 4.410 4.426 -0.016 RESID 143 (D): CA 56.800 56.800 57.033 -0.233 RESID 143 (D): CB 39.000 39.000 39.864 -0.864 RESID 143 (D): H 9.254 9.254 8.662 0.592 RESID 144 (A): N 122.856 122.856 122.377 0.479 RESID 144 (A): HA 4.340 4.340 4.073 0.267 RESID 144 (A): CA 54.700 54.700 54.925 -0.225 RESID 144 (A): CB 19.200 19.200 18.399 0.801 RESID 144 (A): H 7.668 7.668 7.789 -0.121 RESID 145 (A): N 119.307 119.307 119.592 -0.285 RESID 145 (A): HA 4.540 4.540 4.325 0.215 RESID 145 (A): CA 52.700 52.700 54.316 -1.616 RESID 145 (A): CB 18.200 18.200 18.414 -0.214 RESID 145 (A): H 7.718 7.718 7.617 0.101 RESID 146 (E): N 115.837 115.837 118.005 -2.168 RESID 146 (E): HA 4.190 4.190 3.989 0.201 RESID 146 (E): CA 57.300 57.300 58.804 -1.504 RESID 146 (E): CB 29.100 29.100 29.413 -0.312 RESID 146 (E): H 7.491 7.491 7.924 -0.433 RESID 147 (Q): N 115.066 115.066 116.715 -1.649 RESID 147 (Q): HA 4.200 4.200 4.082 0.118 RESID 147 (Q): CA 55.300 55.300 57.332 -2.032 RESID 147 (Q): CB 30.100 30.100 29.236 0.864 RESID 147 (Q): H 7.248 7.248 7.475 -0.227 RESID 148 (H): N 119.398 119.398 118.140 1.258 RESID 148 (H): HA 5.000 5.000 4.681 0.319 RESID 148 (H): CA 52.500 52.500 54.388 -1.888 RESID 148 (H): CB 31.600 31.600 29.289 2.311 RESID 148 (H): H 7.747 7.747 7.487 0.260 RESID 149 (P): HA 4.470 4.470 4.208 0.262 RESID 149 (P): CA 62.300 62.300 66.074 -3.774 RESID 149 (P): CB 32.300 32.300 32.292 0.008 RESID 150 (T): N 108.042 108.042 106.941 1.101 RESID 150 (T): HA 4.040 4.040 4.259 -0.219 RESID 150 (T): CA 60.700 60.700 63.022 -2.322 RESID 150 (T): CB 68.400 68.400 70.933 -2.533 RESID 150 (T): H 7.864 7.864 8.180 -0.316 RESID 151 (T): N 134.400 134.400 111.850 22.550 RESID 151 (T): HA 4.550 4.550 4.387 0.163 RESID 151 (T): CA 60.400 60.400 61.673 -1.273 RESID 151 (T): CB 68.900 68.900 69.496 -0.596 RESID 151 (T): H 6.900 6.900 7.514 -0.614 RESID 152 (T): N 108.396 108.396 112.027 -3.631 RESID 152 (T): HA 4.290 4.290 4.321 -0.031 RESID 152 (T): CA 57.700 57.700 60.766 -3.066 RESID 152 (T): CB 71.500 71.500 69.792 1.708 RESID 152 (T): H 7.104 7.104 7.507 -0.403 RESID 153 (A): N 122.816 122.816 123.569 -0.753 RESID 153 (A): HA 3.030 3.030 4.159 -1.129 RESID 153 (A): CA 54.700 54.700 55.965 -1.265 RESID 153 (A): CB 18.800 18.800 18.431 0.368 RESID 153 (A): H 7.580 7.580 8.309 -0.729 RESID 154 (E): N 113.788 113.788 118.376 -4.588 RESID 154 (E): HA 3.740 3.740 4.171 -0.431 RESID 154 (E): CA 59.800 59.800 57.841 1.959 RESID 154 (E): CB 28.300 28.300 29.402 -1.103 RESID 154 (E): H 8.544 8.544 8.580 -0.036 RESID 155 (G): N 108.136 108.136 109.598 -1.462 RESID 155 (G): CA 46.900 46.900 47.124 -0.224 RESID 155 (G): H 7.973 7.973 7.905 0.068 RESID 156 (I): N 119.992 119.992 122.687 -2.695 RESID 156 (I): HA 3.700 3.700 3.634 0.066 RESID 156 (I): CA 61.400 61.400 65.332 -3.932 RESID 156 (I): CB 34.700 34.700 37.950 -3.251 RESID 156 (I): H 7.688 7.688 8.591 -0.903 RESID 157 (L): N 118.638 118.638 119.011 -0.373 RESID 157 (L): HA 3.890 3.890 3.947 -0.057 RESID 157 (L): CA 58.100 58.100 57.736 0.364 RESID 157 (L): CB 40.700 40.700 40.722 -0.022 RESID 157 (L): H 8.535 8.535 7.645 0.890 RESID 158 (E): N 119.400 119.400 118.761 0.639 RESID 158 (E): HA 3.960 3.960 4.048 -0.088 RESID 158 (E): CA 58.200 58.200 59.077 -0.877 RESID 158 (E): CB 27.100 27.100 29.953 -2.853 RESID 158 (E): H 7.606 7.606 7.718 -0.112 RESID 159 (I): N 122.226 122.226 120.254 1.972 RESID 159 (I): HA 3.470 3.470 3.515 -0.045 RESID 159 (I): CA 66.000 66.000 64.611 1.389 RESID 159 (I): CB 38.500 38.500 37.491 1.009 RESID 159 (I): H 8.285 8.285 8.546 -0.261 RESID 160 (A): N 121.722 121.722 122.622 -0.900 RESID 160 (A): HA 3.900 3.900 4.023 -0.123 RESID 160 (A): CA 55.000 55.000 54.854 0.146 RESID 160 (A): CB 17.900 17.900 18.031 -0.131 RESID 160 (A): H 9.171 9.171 8.147 1.024 RESID 161 (K): N 117.720 117.720 118.160 -0.440 RESID 161 (K): HA 3.870 3.870 3.980 -0.110 RESID 161 (K): CA 59.500 59.500 59.130 0.370 RESID 161 (K): CB 31.600 31.600 31.961 -0.361 RESID 161 (K): H 7.661 7.661 7.779 -0.118 RESID 162 (I): N 122.241 122.241 119.805 2.436 RESID 162 (I): HA 3.710 3.710 3.794 -0.084 RESID 162 (I): CA 65.100 65.100 64.221 0.880 RESID 162 (I): CB 38.100 38.100 38.011 0.089 RESID 162 (I): H 7.587 7.587 7.509 0.078 RESID 163 (M): N 120.758 120.758 119.071 1.687 RESID 163 (M): HA 3.790 3.790 3.954 -0.164 RESID 163 (M): CA 60.200 60.200 59.318 0.882 RESID 163 (M): CB 32.200 32.200 32.336 -0.136 RESID 163 (M): H 8.581 8.581 7.429 1.152 RESID 164 (K): N 118.723 118.723 118.195 0.528 RESID 164 (K): HA 3.750 3.750 3.944 -0.194 RESID 164 (K): CA 60.300 60.300 59.560 0.740 RESID 164 (K): CB 31.800 31.800 32.027 -0.227 RESID 164 (K): H 9.221 9.221 8.127 1.094 RESID 165 (T): N 115.639 115.639 115.976 -0.337 RESID 165 (T): HA 4.270 4.270 3.993 0.277 RESID 165 (T): CA 66.400 66.400 67.070 -0.670 RESID 165 (T): CB 68.200 68.200 68.497 -0.297 RESID 165 (T): H 8.336 8.336 7.669 0.667 RESID 166 (K): N 121.525 121.525 122.740 -1.215 RESID 166 (K): HA 4.170 4.170 4.084 0.086 RESID 166 (K): CA 58.800 58.800 59.516 -0.716 RESID 166 (K): CB 30.600 30.600 32.112 -1.512 RESID 166 (K): H 7.357 7.357 7.888 -0.531 RESID 167 (L): N 117.600 117.600 119.634 -2.034 RESID 167 (L): HA 3.890 3.890 4.043 -0.153 RESID 167 (L): CA 58.100 58.100 58.565 -0.465 RESID 167 (L): CB 42.000 42.000 41.618 0.382 RESID 167 (L): H 8.090 8.090 7.629 0.461 RESID 168 (Q): N 117.484 117.484 118.121 -0.637 RESID 168 (Q): HA 4.110 4.110 4.197 -0.087 RESID 168 (Q): CA 58.300 58.300 58.444 -0.144 RESID 168 (Q): CB 27.600 27.600 28.461 -0.861 RESID 168 (Q): H 8.793 8.793 7.961 0.832 RESID 169 (R): N 121.344 121.344 120.777 0.567 RESID 169 (R): HA 4.230 4.230 4.134 0.096 RESID 169 (R): CA 59.400 59.400 59.569 -0.169 RESID 169 (R): CB 29.100 29.100 30.347 -1.247 RESID 169 (R): H 8.051 8.051 8.294 -0.243 RESID 170 (V): N 120.397 120.397 119.296 1.101 RESID 170 (V): HA 3.760 3.760 3.665 0.095 RESID 170 (V): CA 66.300 66.300 65.776 0.524 RESID 170 (V): CB 31.600 31.600 32.067 -0.467 RESID 170 (V): H 7.911 7.911 8.432 -0.521 RESID 171 (H): N 122.970 122.970 119.131 3.839 RESID 171 (H): HA 4.010 4.010 4.481 -0.471 RESID 171 (H): CA 60.300 60.300 60.019 0.281 RESID 171 (H): CB 29.600 29.600 30.184 -0.584 RESID 171 (H): H 9.281 9.281 7.831 1.450 RESID 172 (T): N 115.729 115.729 114.983 0.746 RESID 172 (T): HA 4.360 4.360 4.192 0.168 RESID 172 (T): CA 67.100 67.100 67.124 -0.023 RESID 172 (T): CB 68.600 68.600 68.691 -0.091 RESID 172 (T): H 8.977 8.977 8.584 0.393 RESID 173 (K): N 119.978 119.978 120.605 -0.627 RESID 173 (K): HA 4.200 4.200 4.020 0.180 RESID 173 (K): CA 59.500 59.500 59.689 -0.189 RESID 173 (K): CB 32.100 32.100 32.528 -0.428 RESID 173 (K): H 7.959 7.959 7.775 0.184 RESID 174 (N): N 116.606 116.606 116.675 -0.069 RESID 174 (N): HA 4.450 4.450 4.522 -0.072 RESID 174 (N): CA 57.500 57.500 54.724 2.776 RESID 174 (N): CB 40.000 40.000 37.897 2.103 RESID 174 (N): H 7.640 7.640 7.744 -0.104 RESID 175 (Y): N 122.163 122.163 122.269 -0.106 RESID 175 (Y): HA 4.030 4.030 3.964 0.066 RESID 175 (Y): CA 61.100 61.100 61.062 0.038 RESID 175 (Y): CB 38.000 38.000 38.252 -0.252 RESID 175 (Y): H 9.079 9.079 8.171 0.908 RESID 176 (C): N 116.655 116.655 115.706 0.949 RESID 176 (C): HA 4.740 4.740 2.977 1.763 RESID 176 (C): CA 58.800 58.800 60.519 -1.719 RESID 176 (C): CB 39.300 39.300 25.924 13.376 RESID 176 (C): H 8.799 8.799 7.654 1.145 RESID 177 (A): N 120.661 120.661 121.733 -1.072 RESID 177 (A): HA 4.080 4.080 3.778 0.302 RESID 177 (A): CA 54.500 54.500 54.528 -0.028 RESID 177 (A): CB 18.800 18.800 18.074 0.726 RESID 177 (A): H 7.337 7.337 7.995 -0.658 RESID 178 (L): N 120.820 120.820 119.388 1.432 RESID 178 (L): HA 3.850 3.850 3.997 -0.147 RESID 178 (L): CA 57.500 57.500 57.517 -0.017 RESID 178 (L): CB 41.700 41.700 41.269 0.431 RESID 178 (L): H 8.075 8.075 7.284 0.791 RESID 179 (E): N 117.503 117.503 116.178 1.325 RESID 179 (E): HA 3.510 3.510 4.057 -0.547 RESID 179 (E): CA 57.900 57.900 57.892 0.008 RESID 179 (E): CB 26.400 26.400 29.272 -2.872 RESID 179 (E): H 8.066 8.066 7.259 0.807 RESID 180 (K): N 118.823 118.823 120.815 -1.992 RESID 180 (K): HA 4.270 4.270 3.868 0.402 RESID 180 (K): CA 57.300 57.300 59.138 -1.838 RESID 180 (K): CB 32.000 32.000 32.273 -0.273 RESID 180 (K): H 7.424 7.424 7.412 0.012 RESID 181 (K): N 118.403 118.403 117.068 1.335 RESID 181 (K): HA 3.990 3.990 4.053 -0.063 RESID 181 (K): CA 57.900 57.900 58.575 -0.675 RESID 181 (K): CB 31.600 31.600 32.450 -0.850 RESID 181 (K): H 7.381 7.381 7.557 -0.176 RESID 182 (K): N 116.472 116.472 117.369 -0.897 RESID 182 (K): HA 4.030 4.030 4.089 -0.059 RESID 182 (K): CA 57.900 57.900 58.306 -0.406 RESID 182 (K): CB 32.700 32.700 32.900 -0.200 RESID 182 (K): H 7.374 7.374 8.004 -0.630 RESID 183 (N): N 114.082 114.082 112.731 1.351 RESID 183 (N): HA 5.050 5.050 5.035 0.015 RESID 183 (N): CA 49.700 49.700 52.145 -2.445 RESID 183 (N): CB 39.100 39.100 40.909 -1.809 RESID 183 (N): H 7.643 7.643 7.647 -0.004 RESID 184 (P): HA 4.600 4.600 4.518 0.082 RESID 184 (P): CA 64.100 64.100 64.440 -0.340 RESID 184 (P): CB 31.900 31.900 31.922 -0.022 RESID 185 (N): N 114.209 114.209 114.615 -0.406 RESID 185 (N): HA 4.820 4.820 4.589 0.231 RESID 185 (N): CA 52.600 52.600 53.848 -1.248 RESID 185 (N): CB 38.300 38.300 38.279 0.021 RESID 185 (N): H 7.866 7.866 8.148 -0.282 RESID 186 (F): N 122.429 122.429 123.192 -0.763 RESID 186 (F): HA 4.350 4.350 4.316 0.034 RESID 186 (F): CA 58.800 58.800 59.604 -0.804 RESID 186 (F): CB 39.600 39.600 39.513 0.087 RESID 186 (F): H 8.035 8.035 7.612 0.423 RESID 187 (T): N 120.308 120.308 121.729 -1.421 RESID 187 (T): HA 4.110 4.110 4.572 -0.462 RESID 187 (T): CA 59.700 59.700 61.394 -1.694 RESID 187 (T): CB 70.400 70.400 70.298 0.102 RESID 187 (T): H 7.687 7.687 7.703 -0.016 RESID 188 (D): N 122.010 122.010 125.698 -3.688 RESID 188 (D): HA 4.380 4.380 4.630 -0.250 RESID 188 (D): CA 54.000 54.000 53.328 0.672 RESID 188 (D): CB 45.000 45.000 42.071 2.929 RESID 188 (D): H 7.732 7.732 8.381 -0.649 RESID 189 (E): N 127.772 127.772 121.222 6.550 RESID 189 (E): HA 4.000 4.000 4.155 -0.155 RESID 189 (E): CA 58.900 58.900 58.361 0.539 RESID 189 (E): CB 28.900 28.900 29.851 -0.951 RESID 189 (E): H 9.002 9.002 8.560 0.442 RESID 190 (K): N 117.753 117.753 118.002 -0.249 RESID 190 (K): HA 4.230 4.230 4.153 0.077 RESID 190 (K): CA 57.600 57.600 57.417 0.183 RESID 190 (K): CB 31.900 31.900 32.651 -0.751 RESID 190 (K): H 9.144 9.144 8.290 0.854 RESID 191 (C): N 115.894 115.894 118.301 -2.407 RESID 191 (C): HA 4.970 4.970 4.489 0.481 RESID 191 (C): CA 52.800 52.800 58.608 -5.808 RESID 191 (C): CB 38.300 38.300 27.065 11.235 RESID 191 (C): H 7.999 7.999 7.758 0.241 RESID 192 (K): N 121.894 121.894 125.933 -4.039 RESID 192 (K): HA 4.290 4.290 4.419 -0.129 RESID 192 (K): CA 56.600 56.600 55.738 0.862 RESID 192 (K): CB 32.600 32.600 33.853 -1.253 RESID 192 (K): H 7.718 7.718 8.373 -0.655 RESID 193 (N): N 118.976 118.976 122.240 -3.264 RESID 193 (N): HA 4.790 4.790 4.637 0.153 RESID 193 (N): CA 53.000 53.000 53.398 -0.398 RESID 193 (N): CB 38.500 38.500 38.054 0.446 RESID 193 (N): H 8.497 8.497 8.513 -0.016 N HA C CA CB H RESID 31 (K): -3.367 0.118 ----- -0.893 1.899 0.890 RESID 32 (G): -1.755 ----- ----- 0.749 ----- 0.427 RESID 33 (E): 5.049 0.005 ----- -0.497 -0.792 0.221 RESID 34 (T): -0.681 0.293 ----- 0.452 0.094 -0.447 RESID 35 (K): -1.581 -0.478 ----- 0.290 -0.413 -0.691 RESID 36 (I): -0.377 -0.285 ----- 0.626 0.302 -0.647 RESID 37 (I): -3.342 0.085 ----- -0.702 1.339 -0.364 RESID 38 (L): -1.862 0.246 ----- -0.399 -1.407 0.687 RESID 39 (E): -0.738 -0.016 ----- 0.278 -1.258 1.082 RESID 40 (R): 0.958 0.108 ----- -0.355 -0.315 -0.748 RESID 41 (S): -0.239 -0.084 ----- 0.183 0.096 0.135 RESID 42 (A): -0.720 -0.510 ----- -0.263 -1.115 0.712 RESID 43 (K): 1.986 0.129 ----- -1.472 -1.003 -0.195 RESID 44 (D): -1.263 -0.057 ----- 0.043 -1.274 0.442 RESID 45 (I): -1.930 0.233 ----- -0.679 -0.246 -0.106 RESID 46 (T): 0.734 0.276 ----- -0.727 -0.779 -0.462 RESID 47 (D): 0.706 -0.014 ----- 0.404 -1.436 0.940 RESID 48 (E): 1.426 0.248 ----- -0.852 -0.109 -0.217 RESID 49 (I): 1.253 -0.169 ----- 1.581 0.620 1.019 RESID 50 (N): -0.327 0.076 ----- -0.390 -1.209 0.681 RESID 51 (K): 2.921 0.087 ----- -0.171 -0.681 0.053 RESID 52 (I): 1.941 -0.239 ----- 3.065 1.620 0.846 RESID 53 (K): -2.636 0.209 ----- -0.146 0.090 0.574 RESID 54 (K): 5.079 0.165 ----- -0.278 -0.209 -0.108 RESID 55 (D): 0.145 -0.177 ----- 0.294 -1.004 1.149 RESID 56 (A): 0.935 -0.543 ----- -0.208 -1.754 0.544 RESID 57 (A): 1.042 0.234 ----- 0.114 -1.002 -0.316 RESID 58 (D): -0.680 -0.041 ----- 0.040 -1.058 0.481 RESID 59 (N): 0.760 -0.014 ----- 0.088 0.291 -0.023 RESID 60 (N): -1.833 0.004 ----- 0.360 -0.596 0.197 RESID 61 (V): -0.557 -0.223 ----- 0.862 -1.342 0.574 RESID 62 (N): 0.762 0.082 ----- -2.093 0.034 -0.097 RESID 63 (F): -1.658 ----- ----- -0.674 -1.003 0.397 RESID 64 (A): 0.828 0.079 ----- -0.186 -0.007 -0.413 RESID 65 (A): -3.086 0.088 ----- -0.772 0.346 0.599 RESID 66 (F): -0.044 0.044 ----- -0.563 -0.095 0.039 RESID 67 (T): 0.163 0.031 ----- -0.623 -1.627 -0.035 RESID 68 (D): 0.803 0.363 ----- -1.805 0.967 -0.772 RESID 69 (S): 0.552 -0.241 ----- 0.827 -2.541 0.160 RESID 70 (E): 0.119 0.029 ----- -0.467 -0.621 -0.180 RESID 71 (T): -8.809 -0.046 ----- -0.371 0.431 -0.267 RESID 72 (G): -3.093 ----- ----- 0.378 ----- 0.288 RESID 73 (S): -3.016 -0.094 ----- -0.107 -0.377 -0.199 RESID 75 (V): -4.062 0.315 ----- -1.772 0.299 -0.363 RESID 76 (S): 8.105 0.307 ----- -0.491 0.868 -0.296 RESID 77 (E): 4.250 0.359 ----- -1.800 0.113 -0.076 RESID 78 (N): 2.613 0.103 ----- -0.415 0.259 0.379 RESID 79 (S): ----- ----- ----- -2.782 -0.834 ----- RESID 80 (F): -1.926 0.056 ----- -0.531 -0.919 -0.957 RESID 81 (I): 0.748 0.285 ----- -0.400 0.125 0.147 RESID 82 (L): -1.980 0.254 ----- -0.490 1.549 0.166 RESID 83 (E): -1.941 -0.243 ----- -0.118 -0.361 -0.652 RESID 84 (A): 0.671 -0.060 ----- -0.161 0.313 0.102 RESID 85 (K): -1.920 -0.007 ----- 1.131 -0.633 0.403 RESID 86 (V): 3.481 -0.321 ----- 1.267 -0.012 0.806 RESID 87 (R): 2.764 0.083 ----- -0.445 1.049 1.305 RESID 88 (A): 1.149 -0.380 ----- 0.483 -0.178 1.187 RESID 89 (T): -10.024 0.137 ----- -1.186 -0.996 0.679 RESID 90 (T): 1.423 0.261 ----- 0.531 -0.654 -0.394 RESID 91 (V): -0.777 0.268 ----- -0.237 -0.777 0.215 RESID 92 (A): 2.934 0.223 ----- -0.331 1.387 0.721 RESID 93 (E): 2.254 -0.186 ----- 0.540 -0.664 0.138 RESID 94 (K): 0.079 0.059 ----- 0.382 -0.699 0.120 RESID 95 (F): 0.681 0.449 ----- -2.035 -0.161 -0.433 RESID 96 (V): 0.473 -0.631 ----- 0.477 -0.060 0.473 RESID 97 (T): 2.285 0.259 ----- -0.362 -0.329 0.303 RESID 98 (A): 2.248 0.140 ----- 0.071 -1.144 -0.195 RESID 99 (I): 1.713 -0.040 ----- -1.323 -2.702 0.200 RESID 100 (E): -0.533 -0.237 ----- 0.004 -0.086 0.802 RESID 101 (G): -0.068 ----- ----- 0.990 ----- 0.688 RESID 102 (E): -1.076 0.363 ----- -0.781 -0.591 -0.489 RESID 103 (A): 1.920 0.171 ----- 1.552 -2.024 1.890 RESID 104 (T): -1.866 0.491 ----- 2.125 0.658 -0.355 RESID 105 (K): 3.348 -0.381 ----- 2.028 -1.268 -0.510 RESID 106 (L): -0.804 -0.125 ----- -2.092 -0.831 0.177 RESID 107 (K): 2.095 -0.011 ----- 1.587 0.191 -0.961 RESID 108 (K): -0.535 0.137 ----- 0.370 -0.265 1.210 RESID 109 (T): -4.919 0.450 ----- 1.583 3.628 -0.133 RESID 110 (G): 0.039 ----- ----- -1.498 ----- 1.302 RESID 111 (S): 4.190 0.330 ----- -0.255 2.020 0.731 RESID 112 (S): -1.032 ----- ----- 0.742 -0.645 0.251 RESID 113 (G): ----- ----- ----- 0.427 ----- ----- RESID 114 (E): 1.065 -0.371 ----- 0.408 -0.299 -0.220 RESID 115 (F): 0.173 0.141 ----- -0.636 -1.626 -0.775 RESID 116 (S): 1.361 0.015 ----- 1.509 -0.155 0.826 RESID 117 (A): -2.292 0.213 ----- -0.423 -0.633 -0.508 RESID 118 (M): 2.126 -0.208 ----- 0.936 -1.159 0.164 RESID 119 (Y): 0.444 0.087 ----- 0.616 -0.994 0.293 RESID 120 (N): -2.359 0.378 ----- 0.477 -0.622 0.311 RESID 121 (M): 0.346 0.210 ----- 0.313 1.336 0.457 RESID 122 (M): -1.388 0.103 ----- 1.486 0.811 0.379 RESID 123 (L): -0.255 -0.038 ----- -1.060 0.008 0.473 RESID 124 (E): 2.234 -0.028 ----- 0.051 -0.441 0.984 RESID 125 (V): -6.971 0.352 ----- -2.500 0.707 -0.748 RESID 126 (S): 0.700 ----- ----- 2.437 0.617 -0.136 RESID 127 (G): -3.286 ----- ----- 1.475 ----- -0.836 RESID 128 (P): ----- 0.190 ----- -0.882 0.580 ----- RESID 129 (L): -2.792 -0.021 ----- -1.214 -0.257 -0.864 RESID 130 (E): 2.061 -0.002 ----- 0.238 -0.878 0.280 RESID 131 (E): ----- -0.102 ----- -0.011 -0.426 ----- RESID 132 (L): -2.280 0.447 ----- -3.038 -1.310 -0.686 RESID 133 (G): 2.171 ----- ----- 0.485 ----- -0.164 RESID 134 (V): ----- ----- ----- -0.237 -0.149 ----- RESID 137 (M): ----- ----- ----- 2.915 ----- ----- RESID 138 (T): -3.168 ----- ----- 1.311 ----- 0.691 RESID 139 (K): 2.675 0.127 ----- -2.418 -0.534 -0.175 RESID 140 (T): 1.542 -0.107 ----- 1.302 0.105 0.412 RESID 141 (V): -0.421 0.024 ----- 0.760 -0.075 0.320 RESID 142 (T): -1.290 0.220 ----- -0.507 -0.565 0.620 RESID 143 (D): 1.107 -0.016 ----- -0.233 -0.864 0.592 RESID 144 (A): 0.479 0.267 ----- -0.225 0.801 -0.121 RESID 145 (A): -0.285 0.215 ----- -1.616 -0.214 0.101 RESID 146 (E): -2.168 0.201 ----- -1.504 -0.312 -0.433 RESID 147 (Q): -1.649 0.118 ----- -2.032 0.864 -0.227 RESID 148 (H): 1.258 0.319 ----- -1.888 2.311 0.260 RESID 149 (P): ----- 0.262 ----- -3.774 0.008 ----- RESID 150 (T): 1.101 -0.219 ----- -2.322 -2.533 -0.316 RESID 151 (T): 22.550 0.163 ----- -1.273 -0.596 -0.614 RESID 152 (T): -3.631 -0.031 ----- -3.066 1.708 -0.403 RESID 153 (A): -0.753 -1.129 ----- -1.265 0.368 -0.729 RESID 154 (E): -4.588 -0.431 ----- 1.959 -1.103 -0.036 RESID 155 (G): -1.462 ----- ----- -0.224 ----- 0.068 RESID 156 (I): -2.695 0.066 ----- -3.932 -3.251 -0.903 RESID 157 (L): -0.373 -0.057 ----- 0.364 -0.022 0.890 RESID 158 (E): 0.639 -0.088 ----- -0.877 -2.853 -0.112 RESID 159 (I): 1.972 -0.045 ----- 1.389 1.009 -0.261 RESID 160 (A): -0.900 -0.123 ----- 0.146 -0.131 1.024 RESID 161 (K): -0.440 -0.110 ----- 0.370 -0.361 -0.118 RESID 162 (I): 2.436 -0.084 ----- 0.880 0.089 0.078 RESID 163 (M): 1.687 -0.164 ----- 0.882 -0.136 1.152 RESID 164 (K): 0.528 -0.194 ----- 0.740 -0.227 1.094 RESID 165 (T): -0.337 0.277 ----- -0.670 -0.297 0.667 RESID 166 (K): -1.215 0.086 ----- -0.716 -1.512 -0.531 RESID 167 (L): -2.034 -0.153 ----- -0.465 0.382 0.461 RESID 168 (Q): -0.637 -0.087 ----- -0.144 -0.861 0.832 RESID 169 (R): 0.567 0.096 ----- -0.169 -1.247 -0.243 RESID 170 (V): 1.101 0.095 ----- 0.524 -0.467 -0.521 RESID 171 (H): 3.839 -0.471 ----- 0.281 -0.584 1.450 RESID 172 (T): 0.746 0.168 ----- -0.023 -0.091 0.393 RESID 173 (K): -0.627 0.180 ----- -0.189 -0.428 0.184 RESID 174 (N): -0.069 -0.072 ----- 2.776 2.103 -0.104 RESID 175 (Y): -0.106 0.066 ----- 0.038 -0.252 0.908 RESID 176 (C): 0.949 1.763 ----- -1.719 13.376 1.145 RESID 177 (A): -1.072 0.302 ----- -0.028 0.726 -0.658 RESID 178 (L): 1.432 -0.147 ----- -0.017 0.431 0.791 RESID 179 (E): 1.325 -0.547 ----- 0.008 -2.872 0.807 RESID 180 (K): -1.992 0.402 ----- -1.838 -0.273 0.012 RESID 181 (K): 1.335 -0.063 ----- -0.675 -0.850 -0.176 RESID 182 (K): -0.897 -0.059 ----- -0.406 -0.200 -0.630 RESID 183 (N): 1.351 0.015 ----- -2.445 -1.809 -0.004 RESID 184 (P): ----- 0.082 ----- -0.340 -0.022 ----- RESID 185 (N): -0.406 0.231 ----- -1.248 0.021 -0.282 RESID 186 (F): -0.763 0.034 ----- -0.804 0.087 0.423 RESID 187 (T): -1.421 -0.462 ----- -1.694 0.102 -0.016 RESID 188 (D): -3.688 -0.250 ----- 0.672 2.929 -0.649 RESID 189 (E): 6.550 -0.155 ----- 0.539 -0.951 0.442 RESID 190 (K): -0.249 0.077 ----- 0.183 -0.751 0.854 RESID 191 (C): -2.407 0.481 ----- -5.808 11.235 0.241 RESID 192 (K): -4.039 -0.129 ----- 0.862 -1.253 -0.655 RESID 193 (N): -3.264 0.153 ----- -0.398 0.446 -0.016 DATA CS_STAT_INFO N RMS: 3.069 ppm Count: 153 Average Difference: 0.034 +/- 3.078 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 159 Average Difference: -0.048 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.291 ppm Count: 161 Average Difference: 0.224 +/- 1.276 ppm DATA CS_STAT_INFO CB RMS: 1.782 ppm Count: 151 Average Difference: 0.100 +/- 1.785 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 153 Average Difference: -0.152 +/- 0.586 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 30 (L): N 118.365 118.365 122.071 -3.706 RESID 30 (L): HA 4.360 4.360 4.543 -0.183 RESID 30 (L): CA 54.400 54.400 54.857 -0.457 RESID 30 (L): CB 43.200 43.200 42.970 0.230 RESID 30 (L): H 8.544 8.544 8.280 0.264 RESID 31 (K): N 119.962 119.962 122.368 -2.406 RESID 31 (K): HA 4.660 4.660 4.520 0.140 RESID 31 (K): CA 54.500 54.500 55.174 -0.674 RESID 31 (K): CB 35.700 35.700 35.157 0.543 RESID 31 (K): H 9.499 9.499 8.353 1.146 RESID 32 (G): N 107.471 107.471 110.502 -3.031 RESID 32 (G): CA 45.900 45.900 44.739 1.161 RESID 32 (G): H 8.548 8.548 8.235 0.313 RESID 33 (E): N 124.823 124.823 119.391 5.432 RESID 33 (E): HA 4.010 4.010 4.073 -0.063 RESID 33 (E): CA 58.400 58.400 58.897 -0.497 RESID 33 (E): CB 28.800 28.800 29.621 -0.821 RESID 33 (E): H 9.049 9.049 8.770 0.279 RESID 34 (T): N 116.008 116.008 115.289 0.719 RESID 34 (T): HA 4.150 4.150 4.015 0.135 RESID 34 (T): CA 66.200 66.200 65.838 0.362 RESID 34 (T): CB 68.500 68.500 68.283 0.217 RESID 34 (T): H 7.772 7.772 8.498 -0.726 RESID 35 (K): N 119.081 119.081 121.040 -1.959 RESID 35 (K): HA 3.650 3.650 4.145 -0.495 RESID 35 (K): CA 59.400 59.400 59.249 0.151 RESID 35 (K): CB 32.300 32.300 32.721 -0.421 RESID 35 (K): H 6.838 6.838 7.528 -0.690 RESID 36 (I): N 116.476 116.476 115.301 1.175 RESID 36 (I): HA 3.740 3.740 4.134 -0.394 RESID 36 (I): CA 63.800 63.800 62.783 1.017 RESID 36 (I): CB 38.100 38.100 37.762 0.338 RESID 36 (I): H 7.020 7.020 7.346 -0.326 RESID 37 (I): N 119.272 119.272 122.812 -3.540 RESID 37 (I): HA 3.690 3.690 3.616 0.074 RESID 37 (I): CA 64.500 64.500 65.524 -1.024 RESID 37 (I): CB 39.400 39.400 38.014 1.386 RESID 37 (I): H 8.507 8.507 8.805 -0.298 RESID 38 (L): N 118.624 118.624 119.935 -1.311 RESID 38 (L): HA 4.270 4.270 4.112 0.158 RESID 38 (L): CA 57.600 57.600 58.241 -0.641 RESID 38 (L): CB 40.100 40.100 40.446 -0.346 RESID 38 (L): H 8.363 8.363 8.160 0.203 RESID 39 (E): N 118.123 118.123 118.675 -0.552 RESID 39 (E): HA 4.000 4.000 4.044 -0.044 RESID 39 (E): CA 59.900 59.900 59.632 0.268 RESID 39 (E): CB 28.000 28.000 29.021 -1.022 RESID 39 (E): H 8.663 8.663 7.684 0.979 RESID 40 (R): N 120.230 120.230 118.985 1.245 RESID 40 (R): HA 4.190 4.190 4.034 0.156 RESID 40 (R): CA 58.500 58.500 59.703 -1.204 RESID 40 (R): CB 29.500 29.500 30.033 -0.533 RESID 40 (R): H 7.977 7.977 8.894 -0.917 RESID 41 (S): N 114.690 114.690 114.600 0.090 RESID 41 (S): HA 4.210 4.210 4.264 -0.054 RESID 41 (S): CA 61.900 61.900 61.556 0.344 RESID 41 (S): CB 63.000 63.000 63.137 -0.137 RESID 41 (S): H 7.975 7.975 7.727 0.248 RESID 42 (A): N 124.202 124.202 122.965 1.237 RESID 42 (A): HA 3.670 3.670 4.132 -0.462 RESID 42 (A): CA 54.700 54.700 54.369 0.331 RESID 42 (A): CB 17.200 17.200 18.349 -1.149 RESID 42 (A): H 8.578 8.578 7.746 0.832 RESID 43 (K): N 121.324 121.324 120.061 1.263 RESID 43 (K): HA 4.060 4.060 3.949 0.111 RESID 43 (K): CA 58.400 58.400 59.798 -1.399 RESID 43 (K): CB 31.300 31.300 32.343 -1.043 RESID 43 (K): H 7.958 7.958 8.089 -0.131 RESID 44 (D): N 118.176 118.176 119.632 -1.456 RESID 44 (D): HA 4.390 4.390 4.397 -0.007 RESID 44 (D): CA 57.200 57.200 57.358 -0.158 RESID 44 (D): CB 39.300 39.300 40.342 -1.042 RESID 44 (D): H 8.111 8.111 7.778 0.333 RESID 45 (I): N 117.643 117.643 119.854 -2.211 RESID 45 (I): HA 3.820 3.820 3.635 0.185 RESID 45 (I): CA 64.700 64.700 65.071 -0.371 RESID 45 (I): CB 37.600 37.600 37.819 -0.219 RESID 45 (I): H 7.417 7.417 7.355 0.062 RESID 46 (T): N 116.310 116.310 115.908 0.402 RESID 46 (T): HA 4.160 4.160 3.821 0.339 RESID 46 (T): CA 66.200 66.200 66.945 -0.745 RESID 46 (T): CB 67.500 67.500 68.544 -1.044 RESID 46 (T): H 7.702 7.702 7.961 -0.259 RESID 47 (D): N 121.550 121.550 121.082 0.468 RESID 47 (D): HA 4.460 4.460 4.418 0.042 RESID 47 (D): CA 57.000 57.000 56.920 0.079 RESID 47 (D): CB 39.400 39.400 40.950 -1.550 RESID 47 (D): H 9.154 9.154 7.829 1.325 RESID 48 (E): N 122.105 122.105 119.582 2.523 RESID 48 (E): HA 4.270 4.270 3.991 0.279 RESID 48 (E): CA 58.500 58.500 59.316 -0.816 RESID 48 (E): CB 29.000 29.000 29.215 -0.215 RESID 48 (E): H 7.812 7.812 8.181 -0.369 RESID 49 (I): N 119.770 119.770 118.495 1.275 RESID 49 (I): HA 3.580 3.580 3.776 -0.196 RESID 49 (I): CA 65.700 65.700 63.868 1.832 RESID 49 (I): CB 36.900 36.900 36.489 0.411 RESID 49 (I): H 8.655 8.655 7.557 1.098 RESID 50 (N): N 118.094 118.094 118.424 -0.330 RESID 50 (N): HA 4.460 4.460 4.339 0.121 RESID 50 (N): CA 55.900 55.900 56.405 -0.505 RESID 50 (N): CB 37.000 37.000 38.313 -1.313 RESID 50 (N): H 8.399 8.399 7.772 0.627 RESID 51 (K): N 122.985 122.985 120.531 2.454 RESID 51 (K): HA 4.100 4.100 4.062 0.038 RESID 51 (K): CA 59.500 59.500 59.358 0.142 RESID 51 (K): CB 31.700 31.700 32.258 -0.558 RESID 51 (K): H 7.949 7.949 7.710 0.239 RESID 52 (I): N 121.342 121.342 119.194 2.148 RESID 52 (I): HA 3.790 3.790 3.969 -0.179 RESID 52 (I): CA 65.800 65.800 63.520 2.280 RESID 52 (I): CB 38.500 38.500 36.820 1.680 RESID 52 (I): H 8.584 8.584 7.698 0.886 RESID 53 (K): N 118.268 118.268 120.263 -1.995 RESID 53 (K): HA 3.920 3.920 3.848 0.072 RESID 53 (K): CA 60.400 60.400 59.710 0.690 RESID 53 (K): CB 32.100 32.100 31.586 0.514 RESID 53 (K): H 8.548 8.548 7.840 0.708 RESID 54 (K): N 122.485 122.485 119.522 2.963 RESID 54 (K): HA 4.160 4.160 4.015 0.145 RESID 54 (K): CA 58.900 58.900 59.654 -0.754 RESID 54 (K): CB 31.800 31.800 32.224 -0.424 RESID 54 (K): H 7.855 7.855 7.604 0.251 RESID 55 (D): N 120.775 120.775 120.271 0.504 RESID 55 (D): HA 4.340 4.340 4.452 -0.112 RESID 55 (D): CA 56.900 56.900 57.166 -0.266 RESID 55 (D): CB 39.900 39.900 40.383 -0.483 RESID 55 (D): H 8.813 8.813 7.710 1.103 RESID 56 (A): N 123.205 123.205 122.045 1.160 RESID 56 (A): HA 3.520 3.520 4.303 -0.783 RESID 56 (A): CA 55.100 55.100 55.239 -0.139 RESID 56 (A): CB 17.100 17.100 18.831 -1.731 RESID 56 (A): H 9.101 9.101 8.757 0.344 RESID 57 (A): N 121.461 121.461 120.889 0.572 RESID 57 (A): HA 4.240 4.240 4.014 0.226 RESID 57 (A): CA 54.800 54.800 54.807 -0.007 RESID 57 (A): CB 17.300 17.300 18.519 -1.219 RESID 57 (A): H 7.770 7.770 8.569 -0.799 RESID 58 (D): N 119.548 119.548 118.261 1.287 RESID 58 (D): HA 4.390 4.390 4.386 0.004 RESID 58 (D): CA 56.400 56.400 56.518 -0.118 RESID 58 (D): CB 39.800 39.800 41.072 -1.272 RESID 58 (D): H 8.443 8.443 8.098 0.345 RESID 59 (N): N 115.622 115.622 116.639 -1.017 RESID 59 (N): HA 4.650 4.650 4.509 0.141 RESID 59 (N): CA 53.000 53.000 52.795 0.205 RESID 59 (N): CB 39.200 39.200 38.583 0.617 RESID 59 (N): H 7.500 7.500 7.760 -0.260 RESID 60 (N): N 116.019 116.019 117.398 -1.379 RESID 60 (N): HA 4.330 4.330 4.372 -0.042 RESID 60 (N): CA 54.300 54.300 54.276 0.023 RESID 60 (N): CB 36.700 36.700 36.713 -0.013 RESID 60 (N): H 7.930 7.930 7.407 0.523 RESID 61 (V): N 119.072 119.072 117.839 1.233 RESID 61 (V): HA 3.960 3.960 4.211 -0.251 RESID 61 (V): CA 61.500 61.500 60.740 0.760 RESID 61 (V): CB 32.600 32.600 34.664 -2.064 RESID 61 (V): H 8.245 8.245 7.766 0.479 RESID 62 (N): N 125.564 125.564 120.916 4.648 RESID 62 (N): HA 4.640 4.640 4.648 -0.008 RESID 62 (N): CA 52.100 52.100 53.494 -1.394 RESID 62 (N): CB 38.600 38.600 37.575 1.025 RESID 62 (N): H 8.524 8.524 8.734 -0.210 RESID 63 (F): N 125.711 125.711 128.711 -3.000 RESID 63 (F): CA 60.700 60.700 61.247 -0.547 RESID 63 (F): CB 38.300 38.300 39.584 -1.284 RESID 63 (F): H 8.904 8.904 8.374 0.530 RESID 64 (A): N 121.816 121.816 121.145 0.671 RESID 64 (A): HA 4.200 4.200 3.983 0.217 RESID 64 (A): CA 53.800 53.800 54.175 -0.374 RESID 64 (A): CB 17.700 17.700 17.530 0.170 RESID 64 (A): H 8.492 8.492 8.563 -0.071 RESID 65 (A): N 118.873 118.873 122.058 -3.185 RESID 65 (A): HA 4.180 4.180 3.893 0.287 RESID 65 (A): CA 53.400 53.400 54.445 -1.045 RESID 65 (A): CB 18.500 18.500 18.205 0.295 RESID 65 (A): H 7.984 7.984 7.403 0.581 RESID 66 (F): N 115.587 115.587 115.342 0.245 RESID 66 (F): HA 4.060 4.060 4.026 0.034 RESID 66 (F): CA 60.700 60.700 60.966 -0.266 RESID 66 (F): CB 38.500 38.500 38.279 0.221 RESID 66 (F): H 7.795 7.795 7.768 0.027 RESID 67 (T): N 109.477 109.477 110.863 -1.386 RESID 67 (T): HA 4.330 4.330 4.071 0.259 RESID 67 (T): CA 61.900 61.900 64.181 -2.281 RESID 67 (T): CB 69.000 69.000 69.675 -0.675 RESID 67 (T): H 7.563 7.563 7.581 -0.018 RESID 68 (D): N 122.883 122.883 118.752 4.131 RESID 68 (D): HA 4.650 4.650 4.173 0.477 RESID 68 (D): CA 54.600 54.600 55.663 -1.062 RESID 68 (D): CB 40.900 40.900 38.456 2.444 RESID 68 (D): H 7.969 7.969 8.526 -0.557 RESID 69 (S): N 115.778 115.778 114.963 0.815 RESID 69 (S): HA 4.410 4.410 4.219 0.191 RESID 69 (S): CA 58.500 58.500 60.765 -2.265 RESID 69 (S): CB 63.400 63.400 63.916 -0.516 RESID 69 (S): H 8.277 8.277 7.698 0.579 RESID 70 (E): N 122.040 122.040 119.034 3.006 RESID 70 (E): HA 4.360 4.360 4.510 -0.150 RESID 70 (E): CA 56.600 56.600 56.077 0.523 RESID 70 (E): CB 29.300 29.300 30.492 -1.192 RESID 70 (E): H 8.464 8.464 8.382 0.082 RESID 71 (T): N 113.162 113.162 111.732 1.430 RESID 71 (T): HA 4.320 4.320 4.106 0.214 RESID 71 (T): CA 61.900 61.900 61.901 -0.001 RESID 71 (T): CB 69.200 69.200 69.075 0.125 RESID 71 (T): H 8.060 8.060 8.183 -0.123 RESID 72 (G): N 111.140 111.140 111.249 -0.109 RESID 72 (G): CA 45.200 45.200 45.236 -0.036 RESID 72 (G): H 8.412 8.412 8.542 -0.130 RESID 73 (S): N 115.757 115.757 115.778 -0.021 RESID 73 (S): HA 4.410 4.410 4.359 0.051 RESID 73 (S): CA 58.400 58.400 58.370 0.030 RESID 73 (S): CB 63.400 63.400 63.740 -0.340 RESID 73 (S): H 8.237 8.237 7.669 0.568 RESID 75 (V): N 118.866 118.866 121.234 -2.368 RESID 75 (V): HA 4.150 4.150 4.171 -0.021 RESID 75 (V): CA 61.900 61.900 60.333 1.567 RESID 75 (V): CB 32.600 32.600 35.413 -2.813 RESID 75 (V): H 7.997 7.997 7.801 0.196 RESID 76 (S): N 117.059 117.059 118.491 -1.432 RESID 76 (S): HA 4.280 4.280 4.179 0.101 RESID 76 (S): CA 58.600 58.600 59.495 -0.895 RESID 76 (S): CB 63.400 63.400 62.644 0.756 RESID 76 (S): H 8.183 8.183 8.723 -0.540 RESID 77 (E): N 121.924 121.924 124.367 -2.443 RESID 77 (E): HA 4.320 4.320 4.384 -0.064 RESID 77 (E): CA 55.900 55.900 56.407 -0.506 RESID 77 (E): CB 29.700 29.700 29.829 -0.129 RESID 77 (E): H 8.302 8.302 7.980 0.322 RESID 78 (N): N 120.401 120.401 119.226 1.175 RESID 78 (N): HA 4.760 4.760 4.738 0.022 RESID 78 (N): CA 52.900 52.900 52.620 0.280 RESID 78 (N): CB 39.100 39.100 39.917 -0.817 RESID 78 (N): H 8.308 8.308 8.222 0.086 RESID 79 (S): CA 58.300 58.300 60.897 -2.597 RESID 79 (S): CB 62.300 62.300 63.182 -0.882 RESID 80 (F): N 121.812 121.812 124.209 -2.397 RESID 80 (F): HA 4.220 4.220 4.286 -0.066 RESID 80 (F): CA 61.200 61.200 60.930 0.270 RESID 80 (F): CB 38.200 38.200 38.994 -0.794 RESID 80 (F): H 8.280 8.280 8.424 -0.144 RESID 81 (I): N 119.199 119.199 118.187 1.012 RESID 81 (I): HA 3.230 3.230 3.005 0.225 RESID 81 (I): CA 63.600 63.600 63.864 -0.264 RESID 81 (I): CB 36.700 36.700 36.536 0.164 RESID 81 (I): H 7.483 7.483 7.251 0.232 RESID 82 (L): N 117.108 117.108 118.952 -1.844 RESID 82 (L): HA 4.120 4.120 3.945 0.175 RESID 82 (L): CA 57.600 57.600 58.135 -0.535 RESID 82 (L): CB 42.700 42.700 41.275 1.425 RESID 82 (L): H 7.464 7.464 7.388 0.076 RESID 83 (E): N 117.300 117.300 119.586 -2.286 RESID 83 (E): HA 3.670 3.670 4.047 -0.377 RESID 83 (E): CA 58.900 58.900 59.165 -0.265 RESID 83 (E): CB 29.100 29.100 29.881 -0.781 RESID 83 (E): H 8.093 8.093 8.831 -0.738 RESID 84 (A): N 122.149 122.149 121.004 1.145 RESID 84 (A): HA 3.850 3.850 4.289 -0.439 RESID 84 (A): CA 55.000 55.000 53.999 1.001 RESID 84 (A): CB 18.400 18.400 18.533 -0.133 RESID 84 (A): H 8.431 8.431 7.945 0.486 RESID 85 (K): N 116.458 116.458 120.878 -4.420 RESID 85 (K): HA 3.960 3.960 4.009 -0.049 RESID 85 (K): CA 60.700 60.700 59.432 1.268 RESID 85 (K): CB 31.800 31.800 32.583 -0.783 RESID 85 (K): H 8.122 8.122 7.772 0.350 RESID 86 (V): N 122.206 122.206 119.115 3.091 RESID 86 (V): HA 3.340 3.340 3.827 -0.487 RESID 86 (V): CA 67.600 67.600 65.028 2.572 RESID 86 (V): CB 31.400 31.400 31.709 -0.309 RESID 86 (V): H 8.116 8.116 7.585 0.531 RESID 87 (R): N 122.354 122.354 118.997 3.357 RESID 87 (R): HA 4.030 4.030 4.053 -0.023 RESID 87 (R): CA 59.400 59.400 58.922 0.478 RESID 87 (R): CB 30.800 30.800 28.997 1.803 RESID 87 (R): H 8.768 8.768 7.881 0.887 RESID 88 (A): N 119.659 119.659 119.554 0.105 RESID 88 (A): HA 3.900 3.900 4.100 -0.200 RESID 88 (A): CA 54.800 54.800 54.989 -0.189 RESID 88 (A): CB 18.200 18.200 18.129 0.071 RESID 88 (A): H 8.789 8.789 7.669 1.120 RESID 89 (T): N 105.646 105.646 110.723 -5.077 RESID 89 (T): HA 4.310 4.310 4.107 0.203 RESID 89 (T): CA 65.600 65.600 65.550 0.050 RESID 89 (T): CB 67.900 67.900 68.220 -0.320 RESID 89 (T): H 8.063 8.063 7.760 0.303 RESID 90 (T): N 120.262 120.262 120.386 -0.124 RESID 90 (T): HA 4.370 4.370 4.042 0.328 RESID 90 (T): CA 67.000 67.000 67.560 -0.560 RESID 90 (T): CB 68.200 68.200 68.439 -0.239 RESID 90 (T): H 8.021 8.021 7.686 0.335 RESID 91 (V): N 119.100 119.100 120.453 -1.353 RESID 91 (V): HA 4.020 4.020 3.815 0.205 RESID 91 (V): CA 65.300 65.300 64.932 0.368 RESID 91 (V): CB 30.900 30.900 31.534 -0.634 RESID 91 (V): H 7.653 7.653 7.331 0.322 RESID 92 (A): N 124.800 124.800 121.472 3.328 RESID 92 (A): HA 4.300 4.300 3.973 0.327 RESID 92 (A): CA 54.600 54.600 55.049 -0.449 RESID 92 (A): CB 19.500 19.500 17.990 1.510 RESID 92 (A): H 8.189 8.189 7.667 0.522 RESID 93 (E): N 120.300 120.300 118.159 2.141 RESID 93 (E): HA 3.780 3.780 3.962 -0.182 RESID 93 (E): CA 60.200 60.200 59.597 0.603 RESID 93 (E): CB 28.700 28.700 29.405 -0.705 RESID 93 (E): H 8.710 8.710 8.133 0.577 RESID 94 (K): N 119.247 119.247 119.211 0.036 RESID 94 (K): HA 4.100 4.100 4.017 0.083 RESID 94 (K): CA 59.500 59.500 59.134 0.366 RESID 94 (K): CB 31.500 31.500 32.204 -0.704 RESID 94 (K): H 7.575 7.575 7.540 0.035 RESID 95 (F): N 121.711 121.711 121.385 0.326 RESID 95 (F): HA 4.610 4.610 4.160 0.450 RESID 95 (F): CA 59.700 59.700 61.710 -2.010 RESID 95 (F): CB 39.000 39.000 39.125 -0.125 RESID 95 (F): H 7.467 7.467 7.599 -0.132 RESID 96 (V): N 119.674 119.674 118.444 1.230 RESID 96 (V): HA 3.130 3.130 3.644 -0.514 RESID 96 (V): CA 66.900 66.900 66.582 0.318 RESID 96 (V): CB 31.000 31.000 31.023 -0.023 RESID 96 (V): H 8.186 8.186 7.803 0.383 RESID 97 (T): N 117.086 117.086 115.591 1.495 RESID 97 (T): HA 4.300 4.300 3.994 0.306 RESID 97 (T): CA 65.600 65.600 66.632 -1.032 RESID 97 (T): CB 68.300 68.300 68.740 -0.440 RESID 97 (T): H 8.470 8.470 8.190 0.280 RESID 98 (A): N 126.429 126.429 124.674 1.755 RESID 98 (A): HA 4.170 4.170 3.933 0.237 RESID 98 (A): CA 55.100 55.100 55.029 0.071 RESID 98 (A): CB 16.700 16.700 18.053 -1.353 RESID 98 (A): H 7.842 7.842 8.527 -0.685 RESID 99 (I): N 121.241 121.241 118.261 2.980 RESID 99 (I): HA 3.480 3.480 3.689 -0.209 RESID 99 (I): CA 64.000 64.000 65.233 -1.233 RESID 99 (I): CB 35.200 35.200 37.702 -2.502 RESID 99 (I): H 7.937 7.937 7.944 -0.007 RESID 100 (E): N 118.069 118.069 118.015 0.054 RESID 100 (E): HA 3.720 3.720 3.987 -0.267 RESID 100 (E): CA 59.000 59.000 58.689 0.311 RESID 100 (E): CB 29.300 29.300 29.289 0.011 RESID 100 (E): H 8.458 8.458 7.859 0.599 RESID 101 (G): N 107.210 107.210 106.585 0.625 RESID 101 (G): CA 46.900 46.900 45.523 1.377 RESID 101 (G): H 8.411 8.411 8.069 0.342 RESID 102 (E): N 121.134 121.134 122.560 -1.426 RESID 102 (E): HA 4.180 4.180 3.932 0.248 RESID 102 (E): CA 57.800 57.800 58.513 -0.713 RESID 102 (E): CB 28.700 28.700 29.331 -0.631 RESID 102 (E): H 8.344 8.344 8.645 -0.301 RESID 103 (A): N 121.862 121.862 120.214 1.648 RESID 103 (A): HA 4.050 4.050 4.015 0.035 RESID 103 (A): CA 56.000 56.000 54.866 1.134 RESID 103 (A): CB 16.500 16.500 18.458 -1.958 RESID 103 (A): H 9.325 9.325 7.499 1.826 RESID 104 (T): N 110.782 110.782 112.511 -1.729 RESID 104 (T): HA 4.330 4.330 3.880 0.450 RESID 104 (T): CA 67.000 67.000 64.777 2.223 RESID 104 (T): CB 68.100 68.100 67.318 0.782 RESID 104 (T): H 7.796 7.796 7.772 0.024 RESID 105 (K): N 123.041 123.041 120.367 2.674 RESID 105 (K): HA 4.050 4.050 4.293 -0.243 RESID 105 (K): CA 59.200 59.200 56.595 2.605 RESID 105 (K): CB 32.200 32.200 33.296 -1.096 RESID 105 (K): H 7.728 7.728 8.363 -0.635 RESID 106 (L): N 117.015 117.015 118.433 -1.418 RESID 106 (L): HA 4.510 4.510 4.837 -0.327 RESID 106 (L): CA 54.200 54.200 55.519 -1.319 RESID 106 (L): CB 42.300 42.300 42.880 -0.580 RESID 106 (L): H 7.768 7.768 7.801 -0.033 RESID 107 (K): N 122.173 122.173 120.535 1.638 RESID 107 (K): HA 3.920 3.920 3.956 -0.036 RESID 107 (K): CA 60.900 60.900 59.508 1.392 RESID 107 (K): CB 32.500 32.500 32.205 0.295 RESID 107 (K): H 7.452 7.452 8.355 -0.903 RESID 108 (K): N 114.243 114.243 116.790 -2.547 RESID 108 (K): HA 4.600 4.600 4.359 0.241 RESID 108 (K): CA 56.800 56.800 57.809 -1.009 RESID 108 (K): CB 32.800 32.800 33.343 -0.543 RESID 108 (K): H 8.735 8.735 7.611 1.124 RESID 109 (T): N 106.918 106.918 110.844 -3.926 RESID 109 (T): HA 4.410 4.410 4.488 -0.078 RESID 109 (T): CA 61.500 61.500 60.915 0.585 RESID 109 (T): CB 69.700 69.700 67.520 2.180 RESID 109 (T): H 7.530 7.530 7.787 -0.257 RESID 110 (G): N 111.753 111.753 111.712 0.041 RESID 110 (G): CA 45.200 45.200 46.646 -1.446 RESID 110 (G): H 9.066 9.066 8.032 1.034 RESID 111 (S): N 118.638 118.638 114.263 4.375 RESID 111 (S): HA 4.930 4.930 4.505 0.425 RESID 111 (S): CA 56.600 56.600 57.381 -0.781 RESID 111 (S): CB 66.400 66.400 65.203 1.197 RESID 111 (S): H 8.709 8.709 7.734 0.975 RESID 112 (S): N 116.928 116.928 117.426 -0.498 RESID 112 (S): CA 61.200 61.200 60.525 0.675 RESID 112 (S): CB 62.500 62.500 62.846 -0.346 RESID 112 (S): H 9.082 9.082 8.694 0.388 RESID 113 (G): CA 46.300 46.300 45.687 0.613 RESID 114 (E): N 122.746 122.746 123.827 -1.081 RESID 114 (E): HA 3.750 3.750 4.022 -0.272 RESID 114 (E): CA 59.000 59.000 59.535 -0.535 RESID 114 (E): CB 28.900 28.900 29.299 -0.399 RESID 114 (E): H 7.628 7.628 8.249 -0.621 RESID 115 (F): N 118.328 118.328 115.228 3.100 RESID 115 (F): HA 4.420 4.420 4.315 0.105 RESID 115 (F): CA 61.500 61.500 59.576 1.924 RESID 115 (F): CB 36.900 36.900 37.760 -0.860 RESID 115 (F): H 7.102 7.102 8.104 -1.002 RESID 116 (S): N 115.349 115.349 115.265 0.084 RESID 116 (S): HA 4.510 4.510 3.944 0.566 RESID 116 (S): CA 61.700 61.700 59.772 1.928 RESID 116 (S): CB 62.800 62.800 62.763 0.037 RESID 116 (S): H 8.940 8.940 7.698 1.242 RESID 117 (A): N 122.730 122.730 124.499 -1.769 RESID 117 (A): HA 4.270 4.270 4.241 0.029 RESID 117 (A): CA 54.800 54.800 54.485 0.315 RESID 117 (A): CB 17.400 17.400 18.312 -0.912 RESID 117 (A): H 7.501 7.501 8.189 -0.688 RESID 118 (M): N 118.754 118.754 117.520 1.234 RESID 118 (M): HA 3.950 3.950 4.053 -0.103 RESID 118 (M): CA 60.300 60.300 59.513 0.787 RESID 118 (M): CB 31.500 31.500 32.543 -1.043 RESID 118 (M): H 7.812 7.812 7.729 0.083 RESID 119 (Y): N 119.385 119.385 118.769 0.616 RESID 119 (Y): HA 4.350 4.350 4.149 0.201 RESID 119 (Y): CA 61.300 61.300 61.206 0.094 RESID 119 (Y): CB 37.200 37.200 38.205 -1.005 RESID 119 (Y): H 8.213 8.213 8.193 0.020 RESID 120 (N): N 116.665 116.665 116.942 -0.277 RESID 120 (N): HA 4.150 4.150 4.167 -0.017 RESID 120 (N): CA 56.200 56.200 56.032 0.168 RESID 120 (N): CB 37.500 37.500 38.239 -0.739 RESID 120 (N): H 8.592 8.592 7.839 0.753 RESID 121 (M): N 118.788 118.788 117.812 0.976 RESID 121 (M): HA 4.250 4.250 4.188 0.062 RESID 121 (M): CA 59.500 59.500 57.779 1.721 RESID 121 (M): CB 33.800 33.800 31.807 1.993 RESID 121 (M): H 7.900 7.900 7.383 0.517 RESID 122 (M): N 118.670 118.670 119.957 -1.287 RESID 122 (M): HA 3.950 3.950 4.105 -0.155 RESID 122 (M): CA 60.300 60.300 59.015 1.285 RESID 122 (M): CB 33.400 33.400 32.259 1.141 RESID 122 (M): H 7.813 7.813 7.912 -0.099 RESID 123 (L): N 118.865 118.865 118.707 0.158 RESID 123 (L): HA 3.910 3.910 3.886 0.024 RESID 123 (L): CA 57.500 57.500 57.751 -0.251 RESID 123 (L): CB 41.500 41.500 41.672 -0.172 RESID 123 (L): H 7.941 7.941 7.233 0.708 RESID 124 (E): N 121.088 121.088 118.622 2.466 RESID 124 (E): HA 3.950 3.950 4.032 -0.082 RESID 124 (E): CA 59.300 59.300 59.167 0.133 RESID 124 (E): CB 29.000 29.000 29.841 -0.841 RESID 124 (E): H 8.398 8.398 7.468 0.930 RESID 125 (V): N 112.092 112.092 119.544 -7.452 RESID 125 (V): HA 4.000 4.000 3.594 0.406 RESID 125 (V): CA 63.100 63.100 65.783 -2.683 RESID 125 (V): CB 31.200 31.200 30.094 1.106 RESID 125 (V): H 7.682 7.682 8.678 -0.996 RESID 126 (S): N 116.396 116.396 116.010 0.386 RESID 126 (S): CA 63.300 63.300 62.114 1.185 RESID 126 (S): CB 62.800 62.800 62.607 0.193 RESID 126 (S): H 7.410 7.410 7.626 -0.216 RESID 127 (G): N 107.199 107.199 109.839 -2.640 RESID 127 (G): CA 48.100 48.100 47.923 0.177 RESID 127 (G): H 7.321 7.321 8.043 -0.722 RESID 128 (P): HA 4.310 4.310 4.106 0.204 RESID 128 (P): CA 64.800 64.800 65.815 -1.015 RESID 128 (P): CB 32.000 32.000 31.336 0.664 RESID 129 (L): N 113.172 113.172 116.358 -3.186 RESID 129 (L): HA 3.900 3.900 3.931 -0.031 RESID 129 (L): CA 57.400 57.400 57.286 0.114 RESID 129 (L): CB 41.000 41.000 41.555 -0.555 RESID 129 (L): H 6.913 6.913 7.664 -0.751 RESID 130 (E): N 121.331 121.331 120.039 1.292 RESID 130 (E): HA 4.120 4.120 3.907 0.213 RESID 130 (E): CA 59.300 59.300 59.475 -0.175 RESID 130 (E): CB 28.500 28.500 29.391 -0.891 RESID 130 (E): H 8.203 8.203 8.366 -0.163 RESID 131 (E): HA 3.970 3.970 4.155 -0.185 RESID 131 (E): CA 58.500 58.500 58.811 -0.311 RESID 131 (E): CB 29.200 29.200 29.753 -0.553 RESID 132 (L): N 115.804 115.804 118.647 -2.843 RESID 132 (L): HA 3.910 3.910 3.797 0.113 RESID 132 (L): CA 53.100 53.100 53.535 -0.435 RESID 132 (L): CB 41.200 41.200 42.183 -0.983 RESID 132 (L): H 6.977 6.977 7.484 -0.507 RESID 133 (G): N 105.653 105.653 106.815 -1.162 RESID 133 (G): CA 45.100 45.100 45.183 -0.083 RESID 133 (G): H 7.484 7.484 7.374 0.110 RESID 134 (V): CA 62.900 62.900 61.701 1.199 RESID 134 (V): CB 31.800 31.800 32.392 -0.592 RESID 137 (M): CA 58.100 58.100 58.177 -0.077 RESID 138 (T): N 115.359 115.359 112.539 2.820 RESID 138 (T): CA 67.100 67.100 65.789 1.311 RESID 138 (T): H 9.225 9.225 8.336 0.889 RESID 139 (K): N 123.109 123.109 120.232 2.877 RESID 139 (K): HA 4.200 4.200 4.090 0.110 RESID 139 (K): CA 57.900 57.900 59.311 -1.411 RESID 139 (K): CB 31.600 31.600 31.509 0.090 RESID 139 (K): H 8.172 8.172 7.744 0.428 RESID 140 (T): N 115.472 115.472 117.266 -1.794 RESID 140 (T): HA 4.000 4.000 4.133 -0.133 RESID 140 (T): CA 67.000 67.000 66.215 0.785 RESID 140 (T): CB 68.200 68.200 68.549 -0.349 RESID 140 (T): H 8.063 8.063 8.375 -0.312 RESID 141 (V): N 121.319 121.319 120.852 0.467 RESID 141 (V): HA 3.630 3.630 3.771 -0.141 RESID 141 (V): CA 67.200 67.200 66.346 0.854 RESID 141 (V): CB 31.500 31.500 31.288 0.212 RESID 141 (V): H 7.753 7.753 7.654 0.098 RESID 142 (T): N 114.753 114.753 117.168 -2.415 RESID 142 (T): HA 4.380 4.380 4.197 0.183 RESID 142 (T): CA 65.900 65.900 66.632 -0.732 RESID 142 (T): CB 67.800 67.800 68.610 -0.810 RESID 142 (T): H 8.965 8.965 7.895 1.070 RESID 143 (D): N 123.699 123.699 121.268 2.431 RESID 143 (D): HA 4.410 4.410 4.421 -0.011 RESID 143 (D): CA 56.800 56.800 56.851 -0.051 RESID 143 (D): CB 39.000 39.000 40.029 -1.029 RESID 143 (D): H 9.254 9.254 8.485 0.769 RESID 144 (A): N 122.856 122.856 121.557 1.299 RESID 144 (A): HA 4.340 4.340 4.078 0.262 RESID 144 (A): CA 54.700 54.700 54.700 0.000 RESID 144 (A): CB 19.200 19.200 18.642 0.558 RESID 144 (A): H 7.668 7.668 7.537 0.131 RESID 145 (A): N 119.307 119.307 119.068 0.239 RESID 145 (A): HA 4.540 4.540 4.198 0.342 RESID 145 (A): CA 52.700 52.700 54.090 -1.390 RESID 145 (A): CB 18.200 18.200 18.278 -0.078 RESID 145 (A): H 7.718 7.718 7.582 0.136 RESID 146 (E): N 115.837 115.837 117.848 -2.011 RESID 146 (E): HA 4.190 4.190 4.016 0.174 RESID 146 (E): CA 57.300 57.300 58.759 -1.459 RESID 146 (E): CB 29.100 29.100 29.385 -0.285 RESID 146 (E): H 7.491 7.491 7.729 -0.238 RESID 147 (Q): N 115.066 115.066 116.434 -1.368 RESID 147 (Q): HA 4.200 4.200 4.265 -0.065 RESID 147 (Q): CA 55.300 55.300 56.486 -1.187 RESID 147 (Q): CB 30.100 30.100 29.616 0.484 RESID 147 (Q): H 7.248 7.248 7.814 -0.566 RESID 148 (H): N 119.398 119.398 119.320 0.078 RESID 148 (H): HA 5.000 5.000 4.541 0.459 RESID 148 (H): CA 52.500 52.500 54.045 -1.545 RESID 148 (H): CB 31.600 31.600 29.039 2.561 RESID 148 (H): H 7.747 7.747 7.284 0.463 RESID 149 (P): HA 4.470 4.470 4.423 0.047 RESID 149 (P): CA 62.300 62.300 63.295 -0.995 RESID 149 (P): CB 32.300 32.300 32.302 -0.002 RESID 150 (T): N 108.042 108.042 119.975 -11.933 RESID 150 (T): HA 4.040 4.040 3.962 0.078 RESID 150 (T): CA 60.700 60.700 63.266 -2.566 RESID 150 (T): CB 68.400 68.400 67.594 0.806 RESID 150 (T): H 7.864 7.864 8.458 -0.594 RESID 151 (T): N 134.400 134.400 115.970 18.430 RESID 151 (T): HA 4.550 4.550 3.723 0.827 RESID 151 (T): CA 60.400 60.400 62.785 -2.385 RESID 151 (T): CB 68.900 68.900 67.004 1.896 RESID 151 (T): H 6.900 6.900 8.275 -1.375 RESID 152 (T): N 108.396 108.396 115.298 -6.902 RESID 152 (T): HA 4.290 4.290 4.361 -0.071 RESID 152 (T): CA 57.700 57.700 59.392 -1.692 RESID 152 (T): CB 71.500 71.500 71.296 0.204 RESID 152 (T): H 7.104 7.104 7.700 -0.596 RESID 153 (A): N 122.816 122.816 122.616 0.200 RESID 153 (A): HA 3.030 3.030 4.227 -1.197 RESID 153 (A): CA 54.700 54.700 55.695 -0.995 RESID 153 (A): CB 18.800 18.800 18.239 0.561 RESID 153 (A): H 7.580 7.580 8.995 -1.415 RESID 154 (E): N 113.788 113.788 118.023 -4.235 RESID 154 (E): HA 3.740 3.740 4.221 -0.481 RESID 154 (E): CA 59.800 59.800 57.995 1.804 RESID 154 (E): CB 28.300 28.300 29.260 -0.960 RESID 154 (E): H 8.544 8.544 8.666 -0.122 RESID 155 (G): N 108.136 108.136 109.411 -1.275 RESID 155 (G): CA 46.900 46.900 47.135 -0.235 RESID 155 (G): H 7.973 7.973 7.716 0.257 RESID 156 (I): N 119.992 119.992 122.710 -2.718 RESID 156 (I): HA 3.700 3.700 3.596 0.104 RESID 156 (I): CA 61.400 61.400 65.252 -3.852 RESID 156 (I): CB 34.700 34.700 38.027 -3.327 RESID 156 (I): H 7.688 7.688 8.422 -0.734 RESID 157 (L): N 118.638 118.638 118.284 0.354 RESID 157 (L): HA 3.890 3.890 3.920 -0.030 RESID 157 (L): CA 58.100 58.100 57.639 0.460 RESID 157 (L): CB 40.700 40.700 41.479 -0.779 RESID 157 (L): H 8.535 8.535 7.381 1.154 RESID 158 (E): N 119.400 119.400 117.483 1.917 RESID 158 (E): HA 3.960 3.960 4.185 -0.225 RESID 158 (E): CA 58.200 58.200 58.306 -0.105 RESID 158 (E): CB 27.100 27.100 30.271 -3.171 RESID 158 (E): H 7.606 7.606 7.800 -0.194 RESID 159 (I): N 122.226 122.226 120.720 1.506 RESID 159 (I): HA 3.470 3.470 3.569 -0.099 RESID 159 (I): CA 66.000 66.000 64.912 1.088 RESID 159 (I): CB 38.500 38.500 37.446 1.054 RESID 159 (I): H 8.285 8.285 8.648 -0.363 RESID 160 (A): N 121.722 121.722 122.724 -1.002 RESID 160 (A): HA 3.900 3.900 3.969 -0.069 RESID 160 (A): CA 55.000 55.000 54.876 0.124 RESID 160 (A): CB 17.900 17.900 17.908 -0.008 RESID 160 (A): H 9.171 9.171 7.810 1.361 RESID 161 (K): N 117.720 117.720 118.682 -0.962 RESID 161 (K): HA 3.870 3.870 3.941 -0.071 RESID 161 (K): CA 59.500 59.500 59.419 0.081 RESID 161 (K): CB 31.600 31.600 32.289 -0.689 RESID 161 (K): H 7.661 7.661 8.091 -0.430 RESID 162 (I): N 122.241 122.241 118.862 3.379 RESID 162 (I): HA 3.710 3.710 3.764 -0.054 RESID 162 (I): CA 65.100 65.100 64.288 0.812 RESID 162 (I): CB 38.100 38.100 38.082 0.018 RESID 162 (I): H 7.587 7.587 7.562 0.025 RESID 163 (M): N 120.758 120.758 119.239 1.519 RESID 163 (M): HA 3.790 3.790 3.985 -0.195 RESID 163 (M): CA 60.200 60.200 59.368 0.832 RESID 163 (M): CB 32.200 32.200 32.407 -0.207 RESID 163 (M): H 8.581 8.581 7.430 1.151 RESID 164 (K): N 118.723 118.723 117.469 1.254 RESID 164 (K): HA 3.750 3.750 3.910 -0.160 RESID 164 (K): CA 60.300 60.300 59.883 0.416 RESID 164 (K): CB 31.800 31.800 31.928 -0.128 RESID 164 (K): H 9.221 9.221 8.133 1.088 RESID 165 (T): N 115.639 115.639 115.325 0.314 RESID 165 (T): HA 4.270 4.270 4.033 0.237 RESID 165 (T): CA 66.400 66.400 66.205 0.195 RESID 165 (T): CB 68.200 68.200 68.532 -0.332 RESID 165 (T): H 8.336 8.336 7.609 0.727 RESID 166 (K): N 121.525 121.525 122.364 -0.839 RESID 166 (K): HA 4.170 4.170 4.062 0.108 RESID 166 (K): CA 58.800 58.800 59.458 -0.658 RESID 166 (K): CB 30.600 30.600 32.131 -1.531 RESID 166 (K): H 7.357 7.357 7.855 -0.498 RESID 167 (L): N 117.600 117.600 118.563 -0.963 RESID 167 (L): HA 3.890 3.890 4.007 -0.117 RESID 167 (L): CA 58.100 58.100 58.727 -0.628 RESID 167 (L): CB 42.000 42.000 41.909 0.091 RESID 167 (L): H 8.090 8.090 7.606 0.484 RESID 168 (Q): N 117.484 117.484 115.361 2.123 RESID 168 (Q): HA 4.110 4.110 4.249 -0.139 RESID 168 (Q): CA 58.300 58.300 57.530 0.770 RESID 168 (Q): CB 27.600 27.600 28.707 -1.107 RESID 168 (Q): H 8.793 8.793 7.823 0.970 RESID 169 (R): N 121.344 121.344 120.808 0.536 RESID 169 (R): HA 4.230 4.230 4.222 0.008 RESID 169 (R): CA 59.400 59.400 58.724 0.676 RESID 169 (R): CB 29.100 29.100 30.599 -1.499 RESID 169 (R): H 8.051 8.051 7.288 0.763 RESID 170 (V): N 120.397 120.397 117.572 2.825 RESID 170 (V): HA 3.760 3.760 3.792 -0.032 RESID 170 (V): CA 66.300 66.300 66.799 -0.499 RESID 170 (V): CB 31.600 31.600 31.388 0.212 RESID 170 (V): H 7.911 7.911 7.898 0.013 RESID 171 (H): N 122.970 122.970 119.645 3.325 RESID 171 (H): HA 4.010 4.010 4.326 -0.316 RESID 171 (H): CA 60.300 60.300 60.217 0.083 RESID 171 (H): CB 29.600 29.600 30.052 -0.452 RESID 171 (H): H 9.281 9.281 7.736 1.545 RESID 172 (T): N 115.729 115.729 114.939 0.790 RESID 172 (T): HA 4.360 4.360 3.968 0.392 RESID 172 (T): CA 67.100 67.100 66.105 0.995 RESID 172 (T): CB 68.600 68.600 68.776 -0.176 RESID 172 (T): H 8.977 8.977 7.714 1.263 RESID 173 (K): N 119.978 119.978 121.696 -1.718 RESID 173 (K): HA 4.200 4.200 3.944 0.256 RESID 173 (K): CA 59.500 59.500 59.707 -0.207 RESID 173 (K): CB 32.100 32.100 32.578 -0.478 RESID 173 (K): H 7.959 7.959 8.062 -0.103 RESID 174 (N): N 116.606 116.606 118.159 -1.553 RESID 174 (N): HA 4.450 4.450 4.434 0.016 RESID 174 (N): CA 57.500 57.500 55.728 1.772 RESID 174 (N): CB 40.000 40.000 37.585 2.415 RESID 174 (N): H 7.640 7.640 7.813 -0.173 RESID 175 (Y): N 122.163 122.163 120.883 1.280 RESID 175 (Y): HA 4.030 4.030 4.102 -0.072 RESID 175 (Y): CA 61.100 61.100 61.582 -0.482 RESID 175 (Y): CB 38.000 38.000 38.173 -0.173 RESID 175 (Y): H 9.079 9.079 7.916 1.163 RESID 176 (C): N 116.655 116.655 116.539 0.116 RESID 176 (C): HA 4.740 4.740 4.466 0.274 RESID 176 (C): CA 58.800 58.800 60.626 -1.826 RESID 176 (C): CB 39.300 39.300 25.938 13.362 RESID 176 (C): H 8.799 8.799 7.464 1.335 RESID 177 (A): N 120.661 120.661 121.869 -1.208 RESID 177 (A): HA 4.080 4.080 4.298 -0.218 RESID 177 (A): CA 54.500 54.500 54.529 -0.029 RESID 177 (A): CB 18.800 18.800 18.419 0.381 RESID 177 (A): H 7.337 7.337 8.316 -0.979 RESID 178 (L): N 120.820 120.820 120.237 0.583 RESID 178 (L): HA 3.850 3.850 3.878 -0.028 RESID 178 (L): CA 57.500 57.500 57.861 -0.361 RESID 178 (L): CB 41.700 41.700 40.550 1.150 RESID 178 (L): H 8.075 8.075 7.297 0.778 RESID 179 (E): N 117.503 117.503 118.079 -0.576 RESID 179 (E): HA 3.510 3.510 3.590 -0.080 RESID 179 (E): CA 57.900 57.900 58.859 -0.959 RESID 179 (E): CB 26.400 26.400 28.583 -2.183 RESID 179 (E): H 8.066 8.066 7.239 0.827 RESID 180 (K): N 118.823 118.823 119.263 -0.440 RESID 180 (K): HA 4.270 4.270 4.318 -0.048 RESID 180 (K): CA 57.300 57.300 59.033 -1.733 RESID 180 (K): CB 32.000 32.000 32.400 -0.400 RESID 180 (K): H 7.424 7.424 7.654 -0.230 RESID 181 (K): N 118.403 118.403 117.882 0.521 RESID 181 (K): HA 3.990 3.990 4.032 -0.042 RESID 181 (K): CA 57.900 57.900 58.852 -0.952 RESID 181 (K): CB 31.600 31.600 32.423 -0.823 RESID 181 (K): H 7.381 7.381 7.681 -0.300 RESID 182 (K): N 116.472 116.472 118.044 -1.572 RESID 182 (K): HA 4.030 4.030 4.096 -0.066 RESID 182 (K): CA 57.900 57.900 57.821 0.079 RESID 182 (K): CB 32.700 32.700 33.107 -0.407 RESID 182 (K): H 7.374 7.374 7.530 -0.156 RESID 183 (N): N 114.082 114.082 114.112 -0.030 RESID 183 (N): HA 5.050 5.050 5.080 -0.030 RESID 183 (N): CA 49.700 49.700 50.430 -0.730 RESID 183 (N): CB 39.100 39.100 37.914 1.186 RESID 183 (N): H 7.643 7.643 7.792 -0.149 RESID 184 (P): HA 4.600 4.600 4.371 0.229 RESID 184 (P): CA 64.100 64.100 64.758 -0.658 RESID 184 (P): CB 31.900 31.900 31.732 0.168 RESID 185 (N): N 114.209 114.209 113.829 0.380 RESID 185 (N): HA 4.820 4.820 4.664 0.156 RESID 185 (N): CA 52.600 52.600 53.101 -0.501 RESID 185 (N): CB 38.300 38.300 37.867 0.433 RESID 185 (N): H 7.866 7.866 8.298 -0.432 RESID 186 (F): N 122.429 122.429 122.144 0.285 RESID 186 (F): HA 4.350 4.350 4.364 -0.015 RESID 186 (F): CA 58.800 58.800 58.649 0.151 RESID 186 (F): CB 39.600 39.600 39.113 0.487 RESID 186 (F): H 8.035 8.035 7.860 0.175 RESID 187 (T): N 120.308 120.308 117.210 3.098 RESID 187 (T): HA 4.110 4.110 4.097 0.013 RESID 187 (T): CA 59.700 59.700 60.688 -0.988 RESID 187 (T): CB 70.400 70.400 71.322 -0.922 RESID 187 (T): H 7.687 7.687 8.023 -0.336 RESID 188 (D): N 122.010 122.010 120.789 1.221 RESID 188 (D): HA 4.380 4.380 4.577 -0.197 RESID 188 (D): CA 54.000 54.000 53.354 0.646 RESID 188 (D): CB 45.000 45.000 42.351 2.649 RESID 188 (D): H 7.732 7.732 7.911 -0.179 RESID 189 (E): N 127.772 127.772 121.815 5.957 RESID 189 (E): HA 4.000 4.000 4.053 -0.053 RESID 189 (E): CA 58.900 58.900 58.525 0.375 RESID 189 (E): CB 28.900 28.900 29.815 -0.915 RESID 189 (E): H 9.002 9.002 8.702 0.300 RESID 190 (K): N 117.753 117.753 118.329 -0.576 RESID 190 (K): HA 4.230 4.230 4.154 0.076 RESID 190 (K): CA 57.600 57.600 57.222 0.378 RESID 190 (K): CB 31.900 31.900 32.760 -0.860 RESID 190 (K): H 9.144 9.144 7.954 1.190 RESID 191 (C): N 115.894 115.894 118.236 -2.342 RESID 191 (C): HA 4.970 4.970 4.546 0.424 RESID 191 (C): CA 52.800 52.800 58.823 -6.023 RESID 191 (C): CB 38.300 38.300 27.608 10.692 RESID 191 (C): H 7.999 7.999 7.355 0.644 RESID 192 (K): N 121.894 121.894 124.233 -2.339 RESID 192 (K): HA 4.290 4.290 4.107 0.183 RESID 192 (K): CA 56.600 56.600 56.779 -0.180 RESID 192 (K): CB 32.600 32.600 33.080 -0.480 RESID 192 (K): H 7.718 7.718 8.455 -0.737 RESID 193 (N): N 118.976 118.976 120.936 -1.960 RESID 193 (N): HA 4.790 4.790 4.642 0.148 RESID 193 (N): CA 53.000 53.000 53.605 -0.605 RESID 193 (N): CB 38.500 38.500 38.631 -0.131 RESID 193 (N): H 8.497 8.497 8.527 -0.029 N HA C CA CB H RESID 31 (K): -2.406 0.140 ----- -0.674 0.543 1.146 RESID 32 (G): -3.031 ----- ----- 1.161 ----- 0.313 RESID 33 (E): 5.432 -0.063 ----- -0.497 -0.821 0.279 RESID 34 (T): 0.719 0.135 ----- 0.362 0.217 -0.726 RESID 35 (K): -1.959 -0.495 ----- 0.151 -0.421 -0.690 RESID 36 (I): 1.175 -0.394 ----- 1.017 0.338 -0.326 RESID 37 (I): -3.540 0.074 ----- -1.024 1.386 -0.298 RESID 38 (L): -1.311 0.158 ----- -0.641 -0.346 0.203 RESID 39 (E): -0.552 -0.044 ----- 0.268 -1.022 0.979 RESID 40 (R): 1.245 0.156 ----- -1.204 -0.533 -0.917 RESID 41 (S): 0.090 -0.054 ----- 0.344 -0.137 0.248 RESID 42 (A): 1.237 -0.462 ----- 0.331 -1.149 0.832 RESID 43 (K): 1.263 0.111 ----- -1.399 -1.043 -0.131 RESID 44 (D): -1.456 -0.007 ----- -0.158 -1.042 0.333 RESID 45 (I): -2.211 0.185 ----- -0.371 -0.219 0.062 RESID 46 (T): 0.402 0.339 ----- -0.745 -1.044 -0.259 RESID 47 (D): 0.468 0.042 ----- 0.079 -1.550 1.325 RESID 48 (E): 2.523 0.279 ----- -0.816 -0.215 -0.369 RESID 49 (I): 1.275 -0.196 ----- 1.832 0.411 1.098 RESID 50 (N): -0.330 0.121 ----- -0.505 -1.313 0.627 RESID 51 (K): 2.454 0.038 ----- 0.142 -0.558 0.239 RESID 52 (I): 2.148 -0.179 ----- 2.280 1.680 0.886 RESID 53 (K): -1.995 0.072 ----- 0.690 0.514 0.708 RESID 54 (K): 2.963 0.145 ----- -0.754 -0.424 0.251 RESID 55 (D): 0.504 -0.112 ----- -0.266 -0.483 1.103 RESID 56 (A): 1.160 -0.783 ----- -0.139 -1.731 0.344 RESID 57 (A): 0.572 0.226 ----- -0.007 -1.219 -0.799 RESID 58 (D): 1.287 0.004 ----- -0.118 -1.272 0.345 RESID 59 (N): -1.017 0.141 ----- 0.205 0.617 -0.260 RESID 60 (N): -1.379 -0.042 ----- 0.023 -0.013 0.523 RESID 61 (V): 1.233 -0.251 ----- 0.760 -2.064 0.479 RESID 62 (N): 4.648 -0.008 ----- -1.394 1.025 -0.210 RESID 63 (F): -3.000 ----- ----- -0.547 -1.284 0.530 RESID 64 (A): 0.671 0.217 ----- -0.374 0.170 -0.071 RESID 65 (A): -3.185 0.287 ----- -1.045 0.295 0.581 RESID 66 (F): 0.245 0.034 ----- -0.266 0.221 0.027 RESID 67 (T): -1.386 0.259 ----- -2.281 -0.675 -0.018 RESID 68 (D): 4.131 0.477 ----- -1.062 2.444 -0.557 RESID 69 (S): 0.815 0.191 ----- -2.265 -0.516 0.579 RESID 70 (E): 3.006 -0.150 ----- 0.523 -1.192 0.082 RESID 71 (T): 1.430 0.214 ----- -0.001 0.125 -0.123 RESID 72 (G): -0.109 ----- ----- -0.036 ----- -0.130 RESID 73 (S): -0.021 0.051 ----- 0.030 -0.340 0.568 RESID 75 (V): -2.368 -0.021 ----- 1.567 -2.813 0.196 RESID 76 (S): -1.432 0.101 ----- -0.895 0.756 -0.540 RESID 77 (E): -2.443 -0.064 ----- -0.506 -0.129 0.322 RESID 78 (N): 1.175 0.022 ----- 0.280 -0.817 0.086 RESID 79 (S): ----- ----- ----- -2.597 -0.882 ----- RESID 80 (F): -2.397 -0.066 ----- 0.270 -0.794 -0.144 RESID 81 (I): 1.012 0.225 ----- -0.264 0.164 0.232 RESID 82 (L): -1.844 0.175 ----- -0.535 1.425 0.076 RESID 83 (E): -2.286 -0.377 ----- -0.265 -0.781 -0.738 RESID 84 (A): 1.145 -0.439 ----- 1.001 -0.133 0.486 RESID 85 (K): -4.420 -0.049 ----- 1.268 -0.783 0.350 RESID 86 (V): 3.091 -0.487 ----- 2.572 -0.309 0.531 RESID 87 (R): 3.357 -0.023 ----- 0.478 1.803 0.887 RESID 88 (A): 0.105 -0.200 ----- -0.189 0.071 1.120 RESID 89 (T): -5.077 0.203 ----- 0.050 -0.320 0.303 RESID 90 (T): -0.124 0.328 ----- -0.560 -0.239 0.335 RESID 91 (V): -1.353 0.205 ----- 0.368 -0.634 0.322 RESID 92 (A): 3.328 0.327 ----- -0.449 1.510 0.522 RESID 93 (E): 2.141 -0.182 ----- 0.603 -0.705 0.577 RESID 94 (K): 0.036 0.083 ----- 0.366 -0.704 0.035 RESID 95 (F): 0.326 0.450 ----- -2.010 -0.125 -0.132 RESID 96 (V): 1.230 -0.514 ----- 0.318 -0.023 0.383 RESID 97 (T): 1.495 0.306 ----- -1.032 -0.440 0.280 RESID 98 (A): 1.755 0.237 ----- 0.071 -1.353 -0.685 RESID 99 (I): 2.980 -0.209 ----- -1.233 -2.502 -0.007 RESID 100 (E): 0.054 -0.267 ----- 0.311 0.011 0.599 RESID 101 (G): 0.625 ----- ----- 1.377 ----- 0.342 RESID 102 (E): -1.426 0.248 ----- -0.713 -0.631 -0.301 RESID 103 (A): 1.648 0.035 ----- 1.134 -1.958 1.826 RESID 104 (T): -1.729 0.450 ----- 2.223 0.782 0.024 RESID 105 (K): 2.674 -0.243 ----- 2.605 -1.096 -0.635 RESID 106 (L): -1.418 -0.327 ----- -1.319 -0.580 -0.033 RESID 107 (K): 1.638 -0.036 ----- 1.392 0.295 -0.903 RESID 108 (K): -2.547 0.241 ----- -1.009 -0.543 1.124 RESID 109 (T): -3.926 -0.078 ----- 0.585 2.180 -0.257 RESID 110 (G): 0.041 ----- ----- -1.446 ----- 1.034 RESID 111 (S): 4.375 0.425 ----- -0.781 1.197 0.975 RESID 112 (S): -0.498 ----- ----- 0.675 -0.346 0.388 RESID 113 (G): ----- ----- ----- 0.613 ----- ----- RESID 114 (E): -1.081 -0.272 ----- -0.535 -0.399 -0.621 RESID 115 (F): 3.100 0.105 ----- 1.924 -0.860 -1.002 RESID 116 (S): 0.084 0.566 ----- 1.928 0.037 1.242 RESID 117 (A): -1.769 0.029 ----- 0.315 -0.912 -0.688 RESID 118 (M): 1.234 -0.103 ----- 0.787 -1.043 0.083 RESID 119 (Y): 0.616 0.201 ----- 0.094 -1.005 0.020 RESID 120 (N): -0.277 -0.017 ----- 0.168 -0.739 0.753 RESID 121 (M): 0.976 0.062 ----- 1.721 1.993 0.517 RESID 122 (M): -1.287 -0.155 ----- 1.285 1.141 -0.099 RESID 123 (L): 0.158 0.024 ----- -0.251 -0.172 0.708 RESID 124 (E): 2.466 -0.082 ----- 0.133 -0.841 0.930 RESID 125 (V): -7.452 0.406 ----- -2.683 1.106 -0.996 RESID 126 (S): 0.386 ----- ----- 1.185 0.193 -0.216 RESID 127 (G): -2.640 ----- ----- 0.177 ----- -0.722 RESID 128 (P): ----- 0.204 ----- -1.015 0.664 ----- RESID 129 (L): -3.186 -0.031 ----- 0.114 -0.555 -0.751 RESID 130 (E): 1.292 0.213 ----- -0.175 -0.891 -0.163 RESID 131 (E): ----- -0.185 ----- -0.311 -0.553 ----- RESID 132 (L): -2.843 0.113 ----- -0.435 -0.983 -0.507 RESID 133 (G): -1.162 ----- ----- -0.083 ----- 0.110 RESID 134 (V): ----- ----- ----- 1.199 -0.592 ----- RESID 137 (M): ----- ----- ----- -0.077 ----- ----- RESID 138 (T): 2.820 ----- ----- 1.311 ----- 0.889 RESID 139 (K): 2.877 0.110 ----- -1.411 0.090 0.428 RESID 140 (T): -1.794 -0.133 ----- 0.785 -0.349 -0.312 RESID 141 (V): 0.467 -0.141 ----- 0.854 0.212 0.098 RESID 142 (T): -2.415 0.183 ----- -0.732 -0.810 1.070 RESID 143 (D): 2.431 -0.011 ----- -0.051 -1.029 0.769 RESID 144 (A): 1.299 0.262 ----- 0.000 0.558 0.131 RESID 145 (A): 0.239 0.342 ----- -1.390 -0.078 0.136 RESID 146 (E): -2.011 0.174 ----- -1.459 -0.285 -0.238 RESID 147 (Q): -1.368 -0.065 ----- -1.187 0.484 -0.566 RESID 148 (H): 0.078 0.459 ----- -1.545 2.561 0.463 RESID 149 (P): ----- 0.047 ----- -0.995 -0.002 ----- RESID 150 (T): -11.933 0.078 ----- -2.566 0.806 -0.594 RESID 151 (T): 18.430 0.827 ----- -2.385 1.896 -1.375 RESID 152 (T): -6.902 -0.071 ----- -1.692 0.204 -0.596 RESID 153 (A): 0.200 -1.197 ----- -0.995 0.561 -1.415 RESID 154 (E): -4.235 -0.481 ----- 1.804 -0.960 -0.122 RESID 155 (G): -1.275 ----- ----- -0.235 ----- 0.257 RESID 156 (I): -2.718 0.104 ----- -3.852 -3.327 -0.734 RESID 157 (L): 0.354 -0.030 ----- 0.460 -0.779 1.154 RESID 158 (E): 1.917 -0.225 ----- -0.105 -3.171 -0.194 RESID 159 (I): 1.506 -0.099 ----- 1.088 1.054 -0.363 RESID 160 (A): -1.002 -0.069 ----- 0.124 -0.008 1.361 RESID 161 (K): -0.962 -0.071 ----- 0.081 -0.689 -0.430 RESID 162 (I): 3.379 -0.054 ----- 0.812 0.018 0.025 RESID 163 (M): 1.519 -0.195 ----- 0.832 -0.207 1.151 RESID 164 (K): 1.254 -0.160 ----- 0.416 -0.128 1.088 RESID 165 (T): 0.314 0.237 ----- 0.195 -0.332 0.727 RESID 166 (K): -0.839 0.108 ----- -0.658 -1.531 -0.498 RESID 167 (L): -0.963 -0.117 ----- -0.628 0.091 0.484 RESID 168 (Q): 2.123 -0.139 ----- 0.770 -1.107 0.970 RESID 169 (R): 0.536 0.008 ----- 0.676 -1.499 0.763 RESID 170 (V): 2.825 -0.032 ----- -0.499 0.212 0.013 RESID 171 (H): 3.325 -0.316 ----- 0.083 -0.452 1.545 RESID 172 (T): 0.790 0.392 ----- 0.995 -0.176 1.263 RESID 173 (K): -1.718 0.256 ----- -0.207 -0.478 -0.103 RESID 174 (N): -1.553 0.016 ----- 1.772 2.415 -0.173 RESID 175 (Y): 1.280 -0.072 ----- -0.482 -0.173 1.163 RESID 176 (C): 0.116 0.274 ----- -1.826 13.362 1.335 RESID 177 (A): -1.208 -0.218 ----- -0.029 0.381 -0.979 RESID 178 (L): 0.583 -0.028 ----- -0.361 1.150 0.778 RESID 179 (E): -0.576 -0.080 ----- -0.959 -2.183 0.827 RESID 180 (K): -0.440 -0.048 ----- -1.733 -0.400 -0.230 RESID 181 (K): 0.521 -0.042 ----- -0.952 -0.823 -0.300 RESID 182 (K): -1.572 -0.066 ----- 0.079 -0.407 -0.156 RESID 183 (N): -0.030 -0.030 ----- -0.730 1.186 -0.149 RESID 184 (P): ----- 0.229 ----- -0.658 0.168 ----- RESID 185 (N): 0.380 0.156 ----- -0.501 0.433 -0.432 RESID 186 (F): 0.285 -0.015 ----- 0.151 0.487 0.175 RESID 187 (T): 3.098 0.013 ----- -0.988 -0.922 -0.336 RESID 188 (D): 1.221 -0.197 ----- 0.646 2.649 -0.179 RESID 189 (E): 5.957 -0.053 ----- 0.375 -0.915 0.300 RESID 190 (K): -0.576 0.076 ----- 0.378 -0.860 1.190 RESID 191 (C): -2.342 0.424 ----- -6.023 10.692 0.644 RESID 192 (K): -2.339 0.183 ----- -0.180 -0.480 -0.737 RESID 193 (N): -1.960 0.148 ----- -0.605 -0.131 -0.029 DATA CS_STAT_INFO N RMS: 2.826 ppm Count: 153 Average Difference: -0.049 +/- 2.835 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 159 Average Difference: -0.033 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.166 ppm Count: 161 Average Difference: 0.143 +/- 1.161 ppm DATA CS_STAT_INFO CB RMS: 1.743 ppm Count: 151 Average Difference: 0.062 +/- 1.747 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 153 Average Difference: -0.174 +/- 0.638 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 30 (L): N 118.365 118.365 121.757 -3.392 RESID 30 (L): HA 4.360 4.360 4.703 -0.343 RESID 30 (L): CA 54.400 54.400 55.028 -0.628 RESID 30 (L): CB 43.200 43.200 43.059 0.141 RESID 30 (L): H 8.544 8.544 7.920 0.624 RESID 31 (K): N 119.962 119.962 121.079 -1.117 RESID 31 (K): HA 4.660 4.660 4.572 0.088 RESID 31 (K): CA 54.500 54.500 55.254 -0.754 RESID 31 (K): CB 35.700 35.700 35.315 0.385 RESID 31 (K): H 9.499 9.499 8.487 1.012 RESID 32 (G): N 107.471 107.471 110.557 -3.086 RESID 32 (G): CA 45.900 45.900 44.749 1.151 RESID 32 (G): H 8.548 8.548 8.240 0.308 RESID 33 (E): N 124.823 124.823 119.118 5.705 RESID 33 (E): HA 4.010 4.010 4.061 -0.051 RESID 33 (E): CA 58.400 58.400 58.847 -0.447 RESID 33 (E): CB 28.800 28.800 29.608 -0.808 RESID 33 (E): H 9.049 9.049 8.780 0.269 RESID 34 (T): N 116.008 116.008 115.470 0.538 RESID 34 (T): HA 4.150 4.150 4.026 0.124 RESID 34 (T): CA 66.200 66.200 65.885 0.315 RESID 34 (T): CB 68.500 68.500 68.334 0.166 RESID 34 (T): H 7.772 7.772 8.410 -0.638 RESID 35 (K): N 119.081 119.081 121.166 -2.085 RESID 35 (K): HA 3.650 3.650 4.126 -0.476 RESID 35 (K): CA 59.400 59.400 59.374 0.026 RESID 35 (K): CB 32.300 32.300 32.770 -0.470 RESID 35 (K): H 6.838 6.838 7.523 -0.685 RESID 36 (I): N 116.476 116.476 114.787 1.689 RESID 36 (I): HA 3.740 3.740 4.146 -0.406 RESID 36 (I): CA 63.800 63.800 62.701 1.099 RESID 36 (I): CB 38.100 38.100 37.862 0.238 RESID 36 (I): H 7.020 7.020 7.333 -0.313 RESID 37 (I): N 119.272 119.272 122.858 -3.586 RESID 37 (I): HA 3.690 3.690 3.622 0.068 RESID 37 (I): CA 64.500 64.500 65.269 -0.769 RESID 37 (I): CB 39.400 39.400 38.114 1.286 RESID 37 (I): H 8.507 8.507 8.771 -0.264 RESID 38 (L): N 118.624 118.624 119.094 -0.470 RESID 38 (L): HA 4.270 4.270 4.050 0.220 RESID 38 (L): CA 57.600 57.600 57.753 -0.153 RESID 38 (L): CB 40.100 40.100 41.634 -1.534 RESID 38 (L): H 8.363 8.363 7.979 0.384 RESID 39 (E): N 118.123 118.123 118.478 -0.355 RESID 39 (E): HA 4.000 4.000 4.003 -0.003 RESID 39 (E): CA 59.900 59.900 59.524 0.376 RESID 39 (E): CB 28.000 28.000 29.328 -1.328 RESID 39 (E): H 8.663 8.663 8.275 0.388 RESID 40 (R): N 120.230 120.230 118.642 1.588 RESID 40 (R): HA 4.190 4.190 4.001 0.189 RESID 40 (R): CA 58.500 58.500 58.864 -0.364 RESID 40 (R): CB 29.500 29.500 29.805 -0.305 RESID 40 (R): H 7.977 7.977 8.810 -0.833 RESID 41 (S): N 114.690 114.690 114.838 -0.148 RESID 41 (S): HA 4.210 4.210 4.298 -0.088 RESID 41 (S): CA 61.900 61.900 61.587 0.313 RESID 41 (S): CB 63.000 63.000 62.983 0.017 RESID 41 (S): H 7.975 7.975 7.764 0.211 RESID 42 (A): N 124.202 124.202 123.836 0.366 RESID 42 (A): HA 3.670 3.670 4.411 -0.741 RESID 42 (A): CA 54.700 54.700 54.143 0.557 RESID 42 (A): CB 17.200 17.200 18.522 -1.322 RESID 42 (A): H 8.578 8.578 7.796 0.782 RESID 43 (K): N 121.324 121.324 120.258 1.066 RESID 43 (K): HA 4.060 4.060 3.978 0.082 RESID 43 (K): CA 58.400 58.400 60.204 -1.804 RESID 43 (K): CB 31.300 31.300 32.279 -0.979 RESID 43 (K): H 7.958 7.958 8.139 -0.181 RESID 44 (D): N 118.176 118.176 119.542 -1.366 RESID 44 (D): HA 4.390 4.390 4.425 -0.035 RESID 44 (D): CA 57.200 57.200 57.095 0.105 RESID 44 (D): CB 39.300 39.300 40.527 -1.227 RESID 44 (D): H 8.111 8.111 7.693 0.418 RESID 45 (I): N 117.643 117.643 119.248 -1.605 RESID 45 (I): HA 3.820 3.820 3.631 0.189 RESID 45 (I): CA 64.700 64.700 65.290 -0.590 RESID 45 (I): CB 37.600 37.600 37.950 -0.350 RESID 45 (I): H 7.417 7.417 7.566 -0.149 RESID 46 (T): N 116.310 116.310 116.334 -0.024 RESID 46 (T): HA 4.160 4.160 3.880 0.280 RESID 46 (T): CA 66.200 66.200 67.165 -0.965 RESID 46 (T): CB 67.500 67.500 68.590 -1.090 RESID 46 (T): H 7.702 7.702 8.210 -0.508 RESID 47 (D): N 121.550 121.550 120.359 1.191 RESID 47 (D): HA 4.460 4.460 4.557 -0.097 RESID 47 (D): CA 57.000 57.000 57.321 -0.321 RESID 47 (D): CB 39.400 39.400 40.813 -1.413 RESID 47 (D): H 9.154 9.154 8.264 0.890 RESID 48 (E): N 122.105 122.105 121.378 0.727 RESID 48 (E): HA 4.270 4.270 4.071 0.199 RESID 48 (E): CA 58.500 58.500 59.328 -0.828 RESID 48 (E): CB 29.000 29.000 29.177 -0.177 RESID 48 (E): H 7.812 7.812 8.054 -0.242 RESID 49 (I): N 119.770 119.770 118.521 1.249 RESID 49 (I): HA 3.580 3.580 3.780 -0.200 RESID 49 (I): CA 65.700 65.700 64.635 1.065 RESID 49 (I): CB 36.900 36.900 36.440 0.460 RESID 49 (I): H 8.655 8.655 7.575 1.080 RESID 50 (N): N 118.094 118.094 118.044 0.050 RESID 50 (N): HA 4.460 4.460 4.369 0.091 RESID 50 (N): CA 55.900 55.900 56.134 -0.234 RESID 50 (N): CB 37.000 37.000 37.934 -0.934 RESID 50 (N): H 8.399 8.399 7.915 0.484 RESID 51 (K): N 122.985 122.985 121.028 1.957 RESID 51 (K): HA 4.100 4.100 4.024 0.076 RESID 51 (K): CA 59.500 59.500 59.741 -0.241 RESID 51 (K): CB 31.700 31.700 32.393 -0.693 RESID 51 (K): H 7.949 7.949 7.674 0.275 RESID 52 (I): N 121.342 121.342 118.933 2.409 RESID 52 (I): HA 3.790 3.790 3.891 -0.101 RESID 52 (I): CA 65.800 65.800 63.680 2.120 RESID 52 (I): CB 38.500 38.500 36.944 1.556 RESID 52 (I): H 8.584 8.584 7.819 0.765 RESID 53 (K): N 118.268 118.268 120.169 -1.901 RESID 53 (K): HA 3.920 3.920 3.255 0.665 RESID 53 (K): CA 60.400 60.400 59.927 0.473 RESID 53 (K): CB 32.100 32.100 31.803 0.297 RESID 53 (K): H 8.548 8.548 7.802 0.746 RESID 54 (K): N 122.485 122.485 119.346 3.139 RESID 54 (K): HA 4.160 4.160 3.881 0.279 RESID 54 (K): CA 58.900 58.900 59.719 -0.819 RESID 54 (K): CB 31.800 31.800 32.341 -0.541 RESID 54 (K): H 7.855 7.855 8.248 -0.393 RESID 55 (D): N 120.775 120.775 119.696 1.079 RESID 55 (D): HA 4.340 4.340 4.401 -0.061 RESID 55 (D): CA 56.900 56.900 57.056 -0.156 RESID 55 (D): CB 39.900 39.900 40.723 -0.823 RESID 55 (D): H 8.813 8.813 8.134 0.679 RESID 56 (A): N 123.205 123.205 121.578 1.627 RESID 56 (A): HA 3.520 3.520 4.202 -0.682 RESID 56 (A): CA 55.100 55.100 55.167 -0.067 RESID 56 (A): CB 17.100 17.100 18.514 -1.414 RESID 56 (A): H 9.101 9.101 8.423 0.678 RESID 57 (A): N 121.461 121.461 121.382 0.079 RESID 57 (A): HA 4.240 4.240 3.934 0.306 RESID 57 (A): CA 54.800 54.800 54.721 0.079 RESID 57 (A): CB 17.300 17.300 18.311 -1.012 RESID 57 (A): H 7.770 7.770 7.896 -0.126 RESID 58 (D): N 119.548 119.548 119.064 0.484 RESID 58 (D): HA 4.390 4.390 4.410 -0.020 RESID 58 (D): CA 56.400 56.400 56.556 -0.156 RESID 58 (D): CB 39.800 39.800 40.422 -0.622 RESID 58 (D): H 8.443 8.443 8.260 0.183 RESID 59 (N): N 115.622 115.622 116.399 -0.777 RESID 59 (N): HA 4.650 4.650 4.556 0.094 RESID 59 (N): CA 53.000 53.000 52.930 0.070 RESID 59 (N): CB 39.200 39.200 38.793 0.407 RESID 59 (N): H 7.500 7.500 7.722 -0.222 RESID 60 (N): N 116.019 116.019 116.191 -0.172 RESID 60 (N): HA 4.330 4.330 4.345 -0.015 RESID 60 (N): CA 54.300 54.300 54.078 0.222 RESID 60 (N): CB 36.700 36.700 36.853 -0.153 RESID 60 (N): H 7.930 7.930 7.749 0.181 RESID 61 (V): N 119.072 119.072 118.392 0.680 RESID 61 (V): HA 3.960 3.960 4.255 -0.295 RESID 61 (V): CA 61.500 61.500 60.278 1.222 RESID 61 (V): CB 32.600 32.600 34.907 -2.307 RESID 61 (V): H 8.245 8.245 7.644 0.601 RESID 62 (N): N 125.564 125.564 123.383 2.181 RESID 62 (N): HA 4.640 4.640 4.694 -0.054 RESID 62 (N): CA 52.100 52.100 53.706 -1.606 RESID 62 (N): CB 38.600 38.600 37.718 0.882 RESID 62 (N): H 8.524 8.524 8.781 -0.257 RESID 63 (F): N 125.711 125.711 126.597 -0.886 RESID 63 (F): CA 60.700 60.700 61.102 -0.403 RESID 63 (F): CB 38.300 38.300 39.154 -0.854 RESID 63 (F): H 8.904 8.904 8.327 0.577 RESID 64 (A): N 121.816 121.816 121.644 0.172 RESID 64 (A): HA 4.200 4.200 3.807 0.393 RESID 64 (A): CA 53.800 53.800 54.504 -0.704 RESID 64 (A): CB 17.700 17.700 17.910 -0.210 RESID 64 (A): H 8.492 8.492 8.730 -0.238 RESID 65 (A): N 118.873 118.873 120.791 -1.918 RESID 65 (A): HA 4.180 4.180 4.105 0.075 RESID 65 (A): CA 53.400 53.400 53.946 -0.546 RESID 65 (A): CB 18.500 18.500 18.273 0.227 RESID 65 (A): H 7.984 7.984 7.438 0.546 RESID 66 (F): N 115.587 115.587 116.450 -0.863 RESID 66 (F): HA 4.060 4.060 4.012 0.048 RESID 66 (F): CA 60.700 60.700 60.240 0.460 RESID 66 (F): CB 38.500 38.500 38.477 0.022 RESID 66 (F): H 7.795 7.795 8.244 -0.449 RESID 67 (T): N 109.477 109.477 108.886 0.591 RESID 67 (T): HA 4.330 4.330 4.240 0.090 RESID 67 (T): CA 61.900 61.900 62.598 -0.698 RESID 67 (T): CB 69.000 69.000 70.651 -1.651 RESID 67 (T): H 7.563 7.563 7.679 -0.116 RESID 68 (D): N 122.883 122.883 121.782 1.101 RESID 68 (D): HA 4.650 4.650 4.300 0.350 RESID 68 (D): CA 54.600 54.600 54.795 -0.195 RESID 68 (D): CB 40.900 40.900 41.642 -0.741 RESID 68 (D): H 7.969 7.969 7.809 0.160 RESID 69 (S): N 115.778 115.778 118.359 -2.581 RESID 69 (S): HA 4.410 4.410 4.339 0.071 RESID 69 (S): CA 58.500 58.500 58.685 -0.185 RESID 69 (S): CB 63.400 63.400 63.927 -0.527 RESID 69 (S): H 8.277 8.277 8.149 0.128 RESID 70 (E): N 122.040 122.040 123.005 -0.965 RESID 70 (E): HA 4.360 4.360 4.195 0.165 RESID 70 (E): CA 56.600 56.600 57.654 -1.054 RESID 70 (E): CB 29.300 29.300 28.950 0.350 RESID 70 (E): H 8.464 8.464 8.709 -0.245 RESID 71 (T): N 113.162 113.162 117.735 -4.573 RESID 71 (T): HA 4.320 4.320 4.398 -0.078 RESID 71 (T): CA 61.900 61.900 61.262 0.638 RESID 71 (T): CB 69.200 69.200 69.090 0.110 RESID 71 (T): H 8.060 8.060 8.110 -0.050 RESID 72 (G): N 111.140 111.140 113.299 -2.159 RESID 72 (G): CA 45.200 45.200 45.130 0.070 RESID 72 (G): H 8.412 8.412 8.656 -0.244 RESID 73 (S): N 115.757 115.757 113.330 2.427 RESID 73 (S): HA 4.410 4.410 4.065 0.345 RESID 73 (S): CA 58.400 58.400 59.339 -0.939 RESID 73 (S): CB 63.400 63.400 63.258 0.142 RESID 73 (S): H 8.237 8.237 8.110 0.127 RESID 75 (V): N 118.866 118.866 122.140 -3.274 RESID 75 (V): HA 4.150 4.150 3.838 0.312 RESID 75 (V): CA 61.900 61.900 63.531 -1.631 RESID 75 (V): CB 32.600 32.600 32.119 0.481 RESID 75 (V): H 7.997 7.997 8.238 -0.241 RESID 76 (S): N 117.059 117.059 115.951 1.108 RESID 76 (S): HA 4.280 4.280 4.178 0.102 RESID 76 (S): CA 58.600 58.600 59.261 -0.662 RESID 76 (S): CB 63.400 63.400 61.919 1.481 RESID 76 (S): H 8.183 8.183 8.147 0.036 RESID 77 (E): N 121.924 121.924 123.425 -1.501 RESID 77 (E): HA 4.320 4.320 4.070 0.250 RESID 77 (E): CA 55.900 55.900 57.654 -1.754 RESID 77 (E): CB 29.700 29.700 29.833 -0.133 RESID 77 (E): H 8.302 8.302 8.148 0.154 RESID 78 (N): N 120.401 120.401 118.358 2.043 RESID 78 (N): HA 4.760 4.760 4.763 -0.003 RESID 78 (N): CA 52.900 52.900 52.862 0.038 RESID 78 (N): CB 39.100 39.100 39.940 -0.840 RESID 78 (N): H 8.308 8.308 8.106 0.202 RESID 79 (S): CA 58.300 58.300 60.691 -2.391 RESID 79 (S): CB 62.300 62.300 63.212 -0.912 RESID 80 (F): N 121.812 121.812 123.388 -1.576 RESID 80 (F): HA 4.220 4.220 4.285 -0.065 RESID 80 (F): CA 61.200 61.200 61.269 -0.069 RESID 80 (F): CB 38.200 38.200 38.787 -0.587 RESID 80 (F): H 8.280 8.280 8.370 -0.090 RESID 81 (I): N 119.199 119.199 117.509 1.690 RESID 81 (I): HA 3.230 3.230 3.106 0.124 RESID 81 (I): CA 63.600 63.600 64.046 -0.446 RESID 81 (I): CB 36.700 36.700 36.785 -0.085 RESID 81 (I): H 7.483 7.483 7.567 -0.084 RESID 82 (L): N 117.108 117.108 118.306 -1.198 RESID 82 (L): HA 4.120 4.120 3.707 0.413 RESID 82 (L): CA 57.600 57.600 57.266 0.334 RESID 82 (L): CB 42.700 42.700 41.312 1.388 RESID 82 (L): H 7.464 7.464 7.322 0.142 RESID 83 (E): N 117.300 117.300 118.961 -1.661 RESID 83 (E): HA 3.670 3.670 3.870 -0.200 RESID 83 (E): CA 58.900 58.900 58.904 -0.004 RESID 83 (E): CB 29.100 29.100 29.712 -0.612 RESID 83 (E): H 8.093 8.093 8.616 -0.523 RESID 84 (A): N 122.149 122.149 122.041 0.108 RESID 84 (A): HA 3.850 3.850 3.902 -0.052 RESID 84 (A): CA 55.000 55.000 55.025 -0.025 RESID 84 (A): CB 18.400 18.400 17.983 0.417 RESID 84 (A): H 8.431 8.431 8.069 0.362 RESID 85 (K): N 116.458 116.458 117.911 -1.453 RESID 85 (K): HA 3.960 3.960 3.902 0.058 RESID 85 (K): CA 60.700 60.700 59.088 1.612 RESID 85 (K): CB 31.800 31.800 32.020 -0.221 RESID 85 (K): H 8.122 8.122 7.162 0.960 RESID 86 (V): N 122.206 122.206 119.105 3.101 RESID 86 (V): HA 3.340 3.340 3.607 -0.267 RESID 86 (V): CA 67.600 67.600 66.627 0.973 RESID 86 (V): CB 31.400 31.400 31.527 -0.127 RESID 86 (V): H 8.116 8.116 7.664 0.452 RESID 87 (R): N 122.354 122.354 119.273 3.081 RESID 87 (R): HA 4.030 4.030 4.079 -0.049 RESID 87 (R): CA 59.400 59.400 58.458 0.942 RESID 87 (R): CB 30.800 30.800 28.921 1.879 RESID 87 (R): H 8.768 8.768 7.622 1.146 RESID 88 (A): N 119.659 119.659 120.607 -0.948 RESID 88 (A): HA 3.900 3.900 4.231 -0.331 RESID 88 (A): CA 54.800 54.800 54.687 0.113 RESID 88 (A): CB 18.200 18.200 18.462 -0.262 RESID 88 (A): H 8.789 8.789 7.642 1.147 RESID 89 (T): N 105.646 105.646 116.172 -10.526 RESID 89 (T): HA 4.310 4.310 4.247 0.063 RESID 89 (T): CA 65.600 65.600 66.432 -0.832 RESID 89 (T): CB 67.900 67.900 68.732 -0.832 RESID 89 (T): H 8.063 8.063 8.169 -0.106 RESID 90 (T): N 120.262 120.262 120.110 0.152 RESID 90 (T): HA 4.370 4.370 4.237 0.133 RESID 90 (T): CA 67.000 67.000 67.409 -0.409 RESID 90 (T): CB 68.200 68.200 68.323 -0.123 RESID 90 (T): H 8.021 8.021 8.701 -0.680 RESID 91 (V): N 119.100 119.100 120.312 -1.212 RESID 91 (V): HA 4.020 4.020 3.727 0.293 RESID 91 (V): CA 65.300 65.300 66.113 -0.813 RESID 91 (V): CB 30.900 30.900 31.483 -0.583 RESID 91 (V): H 7.653 7.653 7.525 0.128 RESID 92 (A): N 124.800 124.800 121.638 3.162 RESID 92 (A): HA 4.300 4.300 4.071 0.229 RESID 92 (A): CA 54.600 54.600 54.772 -0.172 RESID 92 (A): CB 19.500 19.500 18.320 1.180 RESID 92 (A): H 8.189 8.189 7.426 0.763 RESID 93 (E): N 120.300 120.300 118.128 2.172 RESID 93 (E): HA 3.780 3.780 3.894 -0.114 RESID 93 (E): CA 60.200 60.200 59.531 0.669 RESID 93 (E): CB 28.700 28.700 29.279 -0.579 RESID 93 (E): H 8.710 8.710 8.673 0.037 RESID 94 (K): N 119.247 119.247 119.176 0.071 RESID 94 (K): HA 4.100 4.100 4.049 0.051 RESID 94 (K): CA 59.500 59.500 59.066 0.434 RESID 94 (K): CB 31.500 31.500 32.199 -0.699 RESID 94 (K): H 7.575 7.575 7.456 0.119 RESID 95 (F): N 121.711 121.711 121.172 0.539 RESID 95 (F): HA 4.610 4.610 4.159 0.451 RESID 95 (F): CA 59.700 59.700 61.854 -2.154 RESID 95 (F): CB 39.000 39.000 39.078 -0.078 RESID 95 (F): H 7.467 7.467 8.014 -0.547 RESID 96 (V): N 119.674 119.674 118.954 0.720 RESID 96 (V): HA 3.130 3.130 3.783 -0.653 RESID 96 (V): CA 66.900 66.900 66.382 0.518 RESID 96 (V): CB 31.000 31.000 31.146 -0.146 RESID 96 (V): H 8.186 8.186 7.592 0.594 RESID 97 (T): N 117.086 117.086 115.550 1.536 RESID 97 (T): HA 4.300 4.300 4.028 0.272 RESID 97 (T): CA 65.600 65.600 66.697 -1.097 RESID 97 (T): CB 68.300 68.300 68.635 -0.334 RESID 97 (T): H 8.470 8.470 7.800 0.670 RESID 98 (A): N 126.429 126.429 124.581 1.848 RESID 98 (A): HA 4.170 4.170 4.038 0.132 RESID 98 (A): CA 55.100 55.100 54.974 0.126 RESID 98 (A): CB 16.700 16.700 17.816 -1.116 RESID 98 (A): H 7.842 7.842 8.399 -0.557 RESID 99 (I): N 121.241 121.241 119.696 1.545 RESID 99 (I): HA 3.480 3.480 3.561 -0.081 RESID 99 (I): CA 64.000 64.000 65.401 -1.401 RESID 99 (I): CB 35.200 35.200 37.935 -2.736 RESID 99 (I): H 7.937 7.937 7.890 0.047 RESID 100 (E): N 118.069 118.069 118.655 -0.586 RESID 100 (E): HA 3.720 3.720 3.958 -0.238 RESID 100 (E): CA 59.000 59.000 59.009 -0.009 RESID 100 (E): CB 29.300 29.300 29.326 -0.026 RESID 100 (E): H 8.458 8.458 7.833 0.625 RESID 101 (G): N 107.210 107.210 107.256 -0.046 RESID 101 (G): CA 46.900 46.900 45.573 1.327 RESID 101 (G): H 8.411 8.411 7.285 1.126 RESID 102 (E): N 121.134 121.134 122.934 -1.800 RESID 102 (E): HA 4.180 4.180 3.847 0.333 RESID 102 (E): CA 57.800 57.800 58.975 -1.175 RESID 102 (E): CB 28.700 28.700 29.375 -0.675 RESID 102 (E): H 8.344 8.344 8.880 -0.536 RESID 103 (A): N 121.862 121.862 121.525 0.337 RESID 103 (A): HA 4.050 4.050 3.943 0.107 RESID 103 (A): CA 56.000 56.000 55.164 0.836 RESID 103 (A): CB 16.500 16.500 18.481 -1.981 RESID 103 (A): H 9.325 9.325 7.775 1.550 RESID 104 (T): N 110.782 110.782 112.344 -1.562 RESID 104 (T): HA 4.330 4.330 3.799 0.531 RESID 104 (T): CA 67.000 67.000 64.934 2.066 RESID 104 (T): CB 68.100 68.100 67.347 0.753 RESID 104 (T): H 7.796 7.796 8.049 -0.253 RESID 105 (K): N 123.041 123.041 119.864 3.177 RESID 105 (K): HA 4.050 4.050 4.251 -0.201 RESID 105 (K): CA 59.200 59.200 56.723 2.477 RESID 105 (K): CB 32.200 32.200 33.671 -1.471 RESID 105 (K): H 7.728 7.728 8.473 -0.745 RESID 106 (L): N 117.015 117.015 117.836 -0.821 RESID 106 (L): HA 4.510 4.510 4.808 -0.298 RESID 106 (L): CA 54.200 54.200 55.853 -1.653 RESID 106 (L): CB 42.300 42.300 42.819 -0.519 RESID 106 (L): H 7.768 7.768 7.792 -0.024 RESID 107 (K): N 122.173 122.173 120.011 2.162 RESID 107 (K): HA 3.920 3.920 3.829 0.091 RESID 107 (K): CA 60.900 60.900 59.932 0.968 RESID 107 (K): CB 32.500 32.500 32.300 0.201 RESID 107 (K): H 7.452 7.452 8.322 -0.870 RESID 108 (K): N 114.243 114.243 115.926 -1.683 RESID 108 (K): HA 4.600 4.600 4.473 0.127 RESID 108 (K): CA 56.800 56.800 57.154 -0.354 RESID 108 (K): CB 32.800 32.800 32.679 0.121 RESID 108 (K): H 8.735 8.735 7.550 1.185 RESID 109 (T): N 106.918 106.918 112.542 -5.624 RESID 109 (T): HA 4.410 4.410 4.433 -0.023 RESID 109 (T): CA 61.500 61.500 60.447 1.053 RESID 109 (T): CB 69.700 69.700 67.443 2.257 RESID 109 (T): H 7.530 7.530 7.781 -0.251 RESID 110 (G): N 111.753 111.753 111.527 0.226 RESID 110 (G): CA 45.200 45.200 46.816 -1.616 RESID 110 (G): H 9.066 9.066 7.922 1.144 RESID 111 (S): N 118.638 118.638 115.578 3.060 RESID 111 (S): HA 4.930 4.930 4.445 0.485 RESID 111 (S): CA 56.600 56.600 57.086 -0.486 RESID 111 (S): CB 66.400 66.400 64.702 1.698 RESID 111 (S): H 8.709 8.709 7.923 0.786 RESID 112 (S): N 116.928 116.928 122.449 -5.521 RESID 112 (S): CA 61.200 61.200 61.300 -0.100 RESID 112 (S): CB 62.500 62.500 63.146 -0.646 RESID 112 (S): H 9.082 9.082 8.761 0.321 RESID 113 (G): CA 46.300 46.300 45.711 0.589 RESID 114 (E): N 122.746 122.746 123.771 -1.025 RESID 114 (E): HA 3.750 3.750 4.045 -0.295 RESID 114 (E): CA 59.000 59.000 59.581 -0.581 RESID 114 (E): CB 28.900 28.900 29.360 -0.461 RESID 114 (E): H 7.628 7.628 7.706 -0.078 RESID 115 (F): N 118.328 118.328 115.447 2.881 RESID 115 (F): HA 4.420 4.420 4.433 -0.013 RESID 115 (F): CA 61.500 61.500 58.727 2.773 RESID 115 (F): CB 36.900 36.900 37.501 -0.601 RESID 115 (F): H 7.102 7.102 8.304 -1.202 RESID 116 (S): N 115.349 115.349 117.002 -1.653 RESID 116 (S): HA 4.510 4.510 3.628 0.882 RESID 116 (S): CA 61.700 61.700 60.841 0.859 RESID 116 (S): CB 62.800 62.800 62.920 -0.120 RESID 116 (S): H 8.940 8.940 7.955 0.985 RESID 117 (A): N 122.730 122.730 123.562 -0.832 RESID 117 (A): HA 4.270 4.270 4.179 0.091 RESID 117 (A): CA 54.800 54.800 54.002 0.798 RESID 117 (A): CB 17.400 17.400 18.679 -1.279 RESID 117 (A): H 7.501 7.501 8.106 -0.605 RESID 118 (M): N 118.754 118.754 119.696 -0.942 RESID 118 (M): HA 3.950 3.950 4.172 -0.222 RESID 118 (M): CA 60.300 60.300 59.052 1.248 RESID 118 (M): CB 31.500 31.500 32.571 -1.071 RESID 118 (M): H 7.812 7.812 8.288 -0.476 RESID 119 (Y): N 119.385 119.385 119.246 0.139 RESID 119 (Y): HA 4.350 4.350 4.254 0.096 RESID 119 (Y): CA 61.300 61.300 61.337 -0.037 RESID 119 (Y): CB 37.200 37.200 38.211 -1.011 RESID 119 (Y): H 8.213 8.213 7.882 0.331 RESID 120 (N): N 116.665 116.665 117.655 -0.990 RESID 120 (N): HA 4.150 4.150 4.213 -0.063 RESID 120 (N): CA 56.200 56.200 55.571 0.629 RESID 120 (N): CB 37.500 37.500 38.131 -0.631 RESID 120 (N): H 8.592 8.592 8.095 0.497 RESID 121 (M): N 118.788 118.788 118.569 0.219 RESID 121 (M): HA 4.250 4.250 3.957 0.293 RESID 121 (M): CA 59.500 59.500 59.345 0.155 RESID 121 (M): CB 33.800 33.800 32.478 1.322 RESID 121 (M): H 7.900 7.900 7.403 0.497 RESID 122 (M): N 118.670 118.670 117.901 0.769 RESID 122 (M): HA 3.950 3.950 3.808 0.141 RESID 122 (M): CA 60.300 60.300 58.450 1.849 RESID 122 (M): CB 33.400 33.400 32.026 1.374 RESID 122 (M): H 7.813 7.813 7.534 0.279 RESID 123 (L): N 118.865 118.865 119.597 -0.732 RESID 123 (L): HA 3.910 3.910 3.938 -0.028 RESID 123 (L): CA 57.500 57.500 58.005 -0.505 RESID 123 (L): CB 41.500 41.500 41.876 -0.376 RESID 123 (L): H 7.941 7.941 7.127 0.814 RESID 124 (E): N 121.088 121.088 118.809 2.279 RESID 124 (E): HA 3.950 3.950 4.093 -0.143 RESID 124 (E): CA 59.300 59.300 59.365 -0.066 RESID 124 (E): CB 29.000 29.000 30.114 -1.114 RESID 124 (E): H 8.398 8.398 7.432 0.966 RESID 125 (V): N 112.092 112.092 120.230 -8.138 RESID 125 (V): HA 4.000 4.000 3.574 0.426 RESID 125 (V): CA 63.100 63.100 65.604 -2.504 RESID 125 (V): CB 31.200 31.200 30.908 0.292 RESID 125 (V): H 7.682 7.682 8.517 -0.835 RESID 126 (S): N 116.396 116.396 115.241 1.155 RESID 126 (S): CA 63.300 63.300 60.721 2.579 RESID 126 (S): CB 62.800 62.800 62.605 0.195 RESID 126 (S): H 7.410 7.410 7.541 -0.131 RESID 127 (G): N 107.199 107.199 109.502 -2.303 RESID 127 (G): CA 48.100 48.100 46.721 1.379 RESID 127 (G): H 7.321 7.321 8.160 -0.839 RESID 128 (P): HA 4.310 4.310 4.356 -0.046 RESID 128 (P): CA 64.800 64.800 65.424 -0.624 RESID 128 (P): CB 32.000 32.000 31.535 0.465 RESID 129 (L): N 113.172 113.172 116.098 -2.926 RESID 129 (L): HA 3.900 3.900 4.172 -0.272 RESID 129 (L): CA 57.400 57.400 57.008 0.392 RESID 129 (L): CB 41.000 41.000 41.523 -0.523 RESID 129 (L): H 6.913 6.913 7.553 -0.640 RESID 130 (E): N 121.331 121.331 121.081 0.250 RESID 130 (E): HA 4.120 4.120 4.203 -0.083 RESID 130 (E): CA 59.300 59.300 59.417 -0.117 RESID 130 (E): CB 28.500 28.500 29.930 -1.430 RESID 130 (E): H 8.203 8.203 8.388 -0.185 RESID 131 (E): HA 3.970 3.970 4.056 -0.086 RESID 131 (E): CA 58.500 58.500 58.509 -0.009 RESID 131 (E): CB 29.200 29.200 29.298 -0.098 RESID 132 (L): N 115.804 115.804 121.339 -5.535 RESID 132 (L): HA 3.910 3.910 4.508 -0.598 RESID 132 (L): CA 53.100 53.100 54.613 -1.513 RESID 132 (L): CB 41.200 41.200 42.283 -1.083 RESID 132 (L): H 6.977 6.977 7.471 -0.494 RESID 133 (G): N 105.653 105.653 107.053 -1.400 RESID 133 (G): CA 45.100 45.100 44.730 0.370 RESID 133 (G): H 7.484 7.484 8.007 -0.523 RESID 134 (V): CA 62.900 62.900 62.823 0.077 RESID 134 (V): CB 31.800 31.800 32.051 -0.251 RESID 137 (M): CA 58.100 58.100 56.013 2.087 RESID 138 (T): N 115.359 115.359 118.570 -3.211 RESID 138 (T): CA 67.100 67.100 65.822 1.278 RESID 138 (T): H 9.225 9.225 8.639 0.586 RESID 139 (K): N 123.109 123.109 120.961 2.148 RESID 139 (K): HA 4.200 4.200 4.094 0.106 RESID 139 (K): CA 57.900 57.900 59.885 -1.985 RESID 139 (K): CB 31.600 31.600 32.178 -0.578 RESID 139 (K): H 8.172 8.172 8.382 -0.210 RESID 140 (T): N 115.472 115.472 117.011 -1.539 RESID 140 (T): HA 4.000 4.000 4.046 -0.046 RESID 140 (T): CA 67.000 67.000 66.711 0.289 RESID 140 (T): CB 68.200 68.200 68.520 -0.320 RESID 140 (T): H 8.063 8.063 7.714 0.349 RESID 141 (V): N 121.319 121.319 121.159 0.160 RESID 141 (V): HA 3.630 3.630 3.640 -0.010 RESID 141 (V): CA 67.200 67.200 66.446 0.754 RESID 141 (V): CB 31.500 31.500 31.686 -0.186 RESID 141 (V): H 7.753 7.753 7.509 0.244 RESID 142 (T): N 114.753 114.753 116.152 -1.399 RESID 142 (T): HA 4.380 4.380 4.175 0.205 RESID 142 (T): CA 65.900 65.900 66.698 -0.798 RESID 142 (T): CB 67.800 67.800 68.686 -0.886 RESID 142 (T): H 8.965 8.965 8.306 0.659 RESID 143 (D): N 123.699 123.699 122.073 1.626 RESID 143 (D): HA 4.410 4.410 4.304 0.106 RESID 143 (D): CA 56.800 56.800 57.429 -0.629 RESID 143 (D): CB 39.000 39.000 40.806 -1.806 RESID 143 (D): H 9.254 9.254 8.591 0.663 RESID 144 (A): N 122.856 122.856 122.039 0.817 RESID 144 (A): HA 4.340 4.340 3.989 0.351 RESID 144 (A): CA 54.700 54.700 54.827 -0.127 RESID 144 (A): CB 19.200 19.200 18.472 0.728 RESID 144 (A): H 7.668 7.668 7.391 0.277 RESID 145 (A): N 119.307 119.307 119.611 -0.304 RESID 145 (A): HA 4.540 4.540 4.198 0.342 RESID 145 (A): CA 52.700 52.700 54.138 -1.438 RESID 145 (A): CB 18.200 18.200 18.240 -0.040 RESID 145 (A): H 7.718 7.718 7.874 -0.156 RESID 146 (E): N 115.837 115.837 118.470 -2.633 RESID 146 (E): HA 4.190 4.190 4.037 0.153 RESID 146 (E): CA 57.300 57.300 58.756 -1.456 RESID 146 (E): CB 29.100 29.100 29.415 -0.315 RESID 146 (E): H 7.491 7.491 7.977 -0.486 RESID 147 (Q): N 115.066 115.066 116.584 -1.518 RESID 147 (Q): HA 4.200 4.200 4.216 -0.016 RESID 147 (Q): CA 55.300 55.300 56.799 -1.499 RESID 147 (Q): CB 30.100 30.100 29.624 0.476 RESID 147 (Q): H 7.248 7.248 7.842 -0.594 RESID 148 (H): N 119.398 119.398 119.071 0.327 RESID 148 (H): HA 5.000 5.000 4.715 0.285 RESID 148 (H): CA 52.500 52.500 53.112 -0.612 RESID 148 (H): CB 31.600 31.600 29.431 2.169 RESID 148 (H): H 7.747 7.747 7.534 0.213 RESID 149 (P): HA 4.470 4.470 4.453 0.017 RESID 149 (P): CA 62.300 62.300 63.574 -1.274 RESID 149 (P): CB 32.300 32.300 31.089 1.211 RESID 150 (T): N 108.042 108.042 118.701 -10.659 RESID 150 (T): HA 4.040 4.040 3.714 0.326 RESID 150 (T): CA 60.700 60.700 65.587 -4.887 RESID 150 (T): CB 68.400 68.400 68.539 -0.139 RESID 150 (T): H 7.864 7.864 8.281 -0.417 RESID 151 (T): N 134.400 134.400 110.034 24.366 RESID 151 (T): HA 4.550 4.550 4.502 0.048 RESID 151 (T): CA 60.400 60.400 60.636 -0.236 RESID 151 (T): CB 68.900 68.900 69.287 -0.387 RESID 151 (T): H 6.900 6.900 7.767 -0.867 RESID 152 (T): N 108.396 108.396 114.242 -5.846 RESID 152 (T): HA 4.290 4.290 4.344 -0.054 RESID 152 (T): CA 57.700 57.700 60.006 -2.306 RESID 152 (T): CB 71.500 71.500 70.174 1.325 RESID 152 (T): H 7.104 7.104 7.713 -0.609 RESID 153 (A): N 122.816 122.816 122.190 0.626 RESID 153 (A): HA 3.030 3.030 4.209 -1.179 RESID 153 (A): CA 54.700 54.700 55.929 -1.229 RESID 153 (A): CB 18.800 18.800 18.346 0.454 RESID 153 (A): H 7.580 7.580 8.867 -1.287 RESID 154 (E): N 113.788 113.788 119.171 -5.383 RESID 154 (E): HA 3.740 3.740 4.146 -0.406 RESID 154 (E): CA 59.800 59.800 57.779 2.021 RESID 154 (E): CB 28.300 28.300 29.240 -0.940 RESID 154 (E): H 8.544 8.544 8.711 -0.167 RESID 155 (G): N 108.136 108.136 108.974 -0.838 RESID 155 (G): CA 46.900 46.900 47.112 -0.212 RESID 155 (G): H 7.973 7.973 7.727 0.246 RESID 156 (I): N 119.992 119.992 122.807 -2.815 RESID 156 (I): HA 3.700 3.700 3.629 0.071 RESID 156 (I): CA 61.400 61.400 65.201 -3.801 RESID 156 (I): CB 34.700 34.700 38.022 -3.322 RESID 156 (I): H 7.688 7.688 8.283 -0.595 RESID 157 (L): N 118.638 118.638 119.416 -0.778 RESID 157 (L): HA 3.890 3.890 3.911 -0.021 RESID 157 (L): CA 58.100 58.100 58.348 -0.248 RESID 157 (L): CB 40.700 40.700 41.221 -0.521 RESID 157 (L): H 8.535 8.535 7.501 1.034 RESID 158 (E): N 119.400 119.400 118.836 0.564 RESID 158 (E): HA 3.960 3.960 4.078 -0.118 RESID 158 (E): CA 58.200 58.200 58.931 -0.731 RESID 158 (E): CB 27.100 27.100 29.549 -2.449 RESID 158 (E): H 7.606 7.606 8.072 -0.466 RESID 159 (I): N 122.226 122.226 120.468 1.758 RESID 159 (I): HA 3.470 3.470 3.638 -0.168 RESID 159 (I): CA 66.000 66.000 64.793 1.207 RESID 159 (I): CB 38.500 38.500 37.294 1.206 RESID 159 (I): H 8.285 8.285 8.649 -0.364 RESID 160 (A): N 121.722 121.722 122.649 -0.927 RESID 160 (A): HA 3.900 3.900 3.858 0.042 RESID 160 (A): CA 55.000 55.000 55.086 -0.086 RESID 160 (A): CB 17.900 17.900 18.034 -0.134 RESID 160 (A): H 9.171 9.171 8.110 1.061 RESID 161 (K): N 117.720 117.720 118.600 -0.880 RESID 161 (K): HA 3.870 3.870 4.019 -0.149 RESID 161 (K): CA 59.500 59.500 59.052 0.448 RESID 161 (K): CB 31.600 31.600 32.063 -0.463 RESID 161 (K): H 7.661 7.661 7.876 -0.215 RESID 162 (I): N 122.241 122.241 119.672 2.569 RESID 162 (I): HA 3.710 3.710 3.785 -0.075 RESID 162 (I): CA 65.100 65.100 64.604 0.496 RESID 162 (I): CB 38.100 38.100 38.039 0.061 RESID 162 (I): H 7.587 7.587 7.678 -0.091 RESID 163 (M): N 120.758 120.758 118.373 2.385 RESID 163 (M): HA 3.790 3.790 3.989 -0.199 RESID 163 (M): CA 60.200 60.200 59.145 1.055 RESID 163 (M): CB 32.200 32.200 32.473 -0.273 RESID 163 (M): H 8.581 8.581 7.617 0.964 RESID 164 (K): N 118.723 118.723 119.038 -0.315 RESID 164 (K): HA 3.750 3.750 3.968 -0.218 RESID 164 (K): CA 60.300 60.300 60.213 0.087 RESID 164 (K): CB 31.800 31.800 32.422 -0.622 RESID 164 (K): H 9.221 9.221 8.491 0.730 RESID 165 (T): N 115.639 115.639 113.665 1.974 RESID 165 (T): HA 4.270 4.270 4.020 0.250 RESID 165 (T): CA 66.400 66.400 67.070 -0.670 RESID 165 (T): CB 68.200 68.200 68.309 -0.109 RESID 165 (T): H 8.336 8.336 7.471 0.865 RESID 166 (K): N 121.525 121.525 122.461 -0.936 RESID 166 (K): HA 4.170 4.170 4.067 0.103 RESID 166 (K): CA 58.800 58.800 59.814 -1.014 RESID 166 (K): CB 30.600 30.600 32.204 -1.604 RESID 166 (K): H 7.357 7.357 7.683 -0.326 RESID 167 (L): N 117.600 117.600 119.166 -1.566 RESID 167 (L): HA 3.890 3.890 4.002 -0.112 RESID 167 (L): CA 58.100 58.100 58.174 -0.074 RESID 167 (L): CB 42.000 42.000 41.539 0.461 RESID 167 (L): H 8.090 8.090 7.431 0.659 RESID 168 (Q): N 117.484 117.484 117.958 -0.474 RESID 168 (Q): HA 4.110 4.110 3.975 0.135 RESID 168 (Q): CA 58.300 58.300 59.101 -0.801 RESID 168 (Q): CB 27.600 27.600 28.771 -1.171 RESID 168 (Q): H 8.793 8.793 7.664 1.129 RESID 169 (R): N 121.344 121.344 120.632 0.712 RESID 169 (R): HA 4.230 4.230 4.048 0.182 RESID 169 (R): CA 59.400 59.400 59.861 -0.460 RESID 169 (R): CB 29.100 29.100 30.332 -1.232 RESID 169 (R): H 8.051 8.051 7.904 0.147 RESID 170 (V): N 120.397 120.397 116.941 3.456 RESID 170 (V): HA 3.760 3.760 3.675 0.085 RESID 170 (V): CA 66.300 66.300 66.519 -0.219 RESID 170 (V): CB 31.600 31.600 31.021 0.579 RESID 170 (V): H 7.911 7.911 8.259 -0.348 RESID 171 (H): N 122.970 122.970 119.587 3.383 RESID 171 (H): HA 4.010 4.010 4.237 -0.227 RESID 171 (H): CA 60.300 60.300 60.480 -0.180 RESID 171 (H): CB 29.600 29.600 30.159 -0.558 RESID 171 (H): H 9.281 9.281 7.792 1.489 RESID 172 (T): N 115.729 115.729 115.440 0.289 RESID 172 (T): HA 4.360 4.360 4.072 0.288 RESID 172 (T): CA 67.100 67.100 66.501 0.599 RESID 172 (T): CB 68.600 68.600 68.448 0.152 RESID 172 (T): H 8.977 8.977 8.253 0.724 RESID 173 (K): N 119.978 119.978 120.291 -0.313 RESID 173 (K): HA 4.200 4.200 4.001 0.199 RESID 173 (K): CA 59.500 59.500 59.413 0.088 RESID 173 (K): CB 32.100 32.100 32.094 0.006 RESID 173 (K): H 7.959 7.959 8.078 -0.119 RESID 174 (N): N 116.606 116.606 118.443 -1.837 RESID 174 (N): HA 4.450 4.450 4.402 0.048 RESID 174 (N): CA 57.500 57.500 55.555 1.945 RESID 174 (N): CB 40.000 40.000 37.747 2.253 RESID 174 (N): H 7.640 7.640 7.762 -0.122 RESID 175 (Y): N 122.163 122.163 120.727 1.436 RESID 175 (Y): HA 4.030 4.030 4.030 -0.000 RESID 175 (Y): CA 61.100 61.100 61.655 -0.555 RESID 175 (Y): CB 38.000 38.000 38.209 -0.208 RESID 175 (Y): H 9.079 9.079 8.090 0.989 RESID 176 (C): N 116.655 116.655 116.414 0.241 RESID 176 (C): HA 4.740 4.740 4.509 0.231 RESID 176 (C): CA 58.800 58.800 60.608 -1.808 RESID 176 (C): CB 39.300 39.300 25.967 13.333 RESID 176 (C): H 8.799 8.799 7.447 1.352 RESID 177 (A): N 120.661 120.661 121.639 -0.978 RESID 177 (A): HA 4.080 4.080 4.121 -0.041 RESID 177 (A): CA 54.500 54.500 54.227 0.272 RESID 177 (A): CB 18.800 18.800 18.493 0.307 RESID 177 (A): H 7.337 7.337 8.371 -1.034 RESID 178 (L): N 120.820 120.820 120.127 0.693 RESID 178 (L): HA 3.850 3.850 3.812 0.038 RESID 178 (L): CA 57.500 57.500 57.745 -0.245 RESID 178 (L): CB 41.700 41.700 40.313 1.387 RESID 178 (L): H 8.075 8.075 7.215 0.860 RESID 179 (E): N 117.503 117.503 117.732 -0.229 RESID 179 (E): HA 3.510 3.510 3.524 -0.014 RESID 179 (E): CA 57.900 57.900 58.412 -0.512 RESID 179 (E): CB 26.400 26.400 27.974 -1.574 RESID 179 (E): H 8.066 8.066 7.208 0.858 RESID 180 (K): N 118.823 118.823 117.747 1.076 RESID 180 (K): HA 4.270 4.270 4.255 0.015 RESID 180 (K): CA 57.300 57.300 58.459 -1.159 RESID 180 (K): CB 32.000 32.000 32.397 -0.397 RESID 180 (K): H 7.424 7.424 7.320 0.104 RESID 181 (K): N 118.403 118.403 117.873 0.530 RESID 181 (K): HA 3.990 3.990 4.027 -0.037 RESID 181 (K): CA 57.900 57.900 58.693 -0.793 RESID 181 (K): CB 31.600 31.600 32.339 -0.739 RESID 181 (K): H 7.381 7.381 7.790 -0.409 RESID 182 (K): N 116.472 116.472 118.265 -1.793 RESID 182 (K): HA 4.030 4.030 4.075 -0.045 RESID 182 (K): CA 57.900 57.900 57.849 0.051 RESID 182 (K): CB 32.700 32.700 32.758 -0.058 RESID 182 (K): H 7.374 7.374 7.636 -0.262 RESID 183 (N): N 114.082 114.082 110.840 3.242 RESID 183 (N): HA 5.050 5.050 4.879 0.171 RESID 183 (N): CA 49.700 49.700 50.948 -1.248 RESID 183 (N): CB 39.100 39.100 38.995 0.105 RESID 183 (N): H 7.643 7.643 7.286 0.357 RESID 184 (P): HA 4.600 4.600 4.425 0.175 RESID 184 (P): CA 64.100 64.100 64.754 -0.654 RESID 184 (P): CB 31.900 31.900 31.758 0.142 RESID 185 (N): N 114.209 114.209 115.089 -0.880 RESID 185 (N): HA 4.820 4.820 4.572 0.248 RESID 185 (N): CA 52.600 52.600 52.969 -0.369 RESID 185 (N): CB 38.300 38.300 37.573 0.727 RESID 185 (N): H 7.866 7.866 8.125 -0.259 RESID 186 (F): N 122.429 122.429 122.541 -0.112 RESID 186 (F): HA 4.350 4.350 4.347 0.003 RESID 186 (F): CA 58.800 58.800 59.458 -0.658 RESID 186 (F): CB 39.600 39.600 39.343 0.257 RESID 186 (F): H 8.035 8.035 7.695 0.340 RESID 187 (T): N 120.308 120.308 120.453 -0.145 RESID 187 (T): HA 4.110 4.110 4.088 0.022 RESID 187 (T): CA 59.700 59.700 61.178 -1.478 RESID 187 (T): CB 70.400 70.400 70.241 0.159 RESID 187 (T): H 7.687 7.687 7.563 0.124 RESID 188 (D): N 122.010 122.010 123.094 -1.084 RESID 188 (D): HA 4.380 4.380 4.566 -0.186 RESID 188 (D): CA 54.000 54.000 53.391 0.609 RESID 188 (D): CB 45.000 45.000 42.039 2.961 RESID 188 (D): H 7.732 7.732 8.126 -0.394 RESID 189 (E): N 127.772 127.772 121.008 6.764 RESID 189 (E): HA 4.000 4.000 4.110 -0.110 RESID 189 (E): CA 58.900 58.900 58.441 0.459 RESID 189 (E): CB 28.900 28.900 29.802 -0.902 RESID 189 (E): H 9.002 9.002 8.664 0.338 RESID 190 (K): N 117.753 117.753 118.544 -0.791 RESID 190 (K): HA 4.230 4.230 4.149 0.081 RESID 190 (K): CA 57.600 57.600 57.355 0.245 RESID 190 (K): CB 31.900 31.900 32.643 -0.743 RESID 190 (K): H 9.144 9.144 8.017 1.127 RESID 191 (C): N 115.894 115.894 118.296 -2.402 RESID 191 (C): HA 4.970 4.970 4.545 0.425 RESID 191 (C): CA 52.800 52.800 58.697 -5.896 RESID 191 (C): CB 38.300 38.300 27.796 10.504 RESID 191 (C): H 7.999 7.999 7.356 0.643 RESID 192 (K): N 121.894 121.894 123.323 -1.429 RESID 192 (K): HA 4.290 4.290 4.213 0.077 RESID 192 (K): CA 56.600 56.600 56.084 0.516 RESID 192 (K): CB 32.600 32.600 32.938 -0.339 RESID 192 (K): H 7.718 7.718 8.418 -0.700 RESID 193 (N): N 118.976 118.976 121.441 -2.465 RESID 193 (N): HA 4.790 4.790 4.686 0.104 RESID 193 (N): CA 53.000 53.000 52.865 0.135 RESID 193 (N): CB 38.500 38.500 38.458 0.042 RESID 193 (N): H 8.497 8.497 8.526 -0.029 N HA C CA CB H RESID 31 (K): -1.117 0.088 ----- -0.754 0.385 1.012 RESID 32 (G): -3.086 ----- ----- 1.151 ----- 0.308 RESID 33 (E): 5.705 -0.051 ----- -0.447 -0.808 0.269 RESID 34 (T): 0.538 0.124 ----- 0.315 0.166 -0.638 RESID 35 (K): -2.085 -0.476 ----- 0.026 -0.470 -0.685 RESID 36 (I): 1.689 -0.406 ----- 1.099 0.238 -0.313 RESID 37 (I): -3.586 0.068 ----- -0.769 1.286 -0.264 RESID 38 (L): -0.470 0.220 ----- -0.153 -1.534 0.384 RESID 39 (E): -0.355 -0.003 ----- 0.376 -1.328 0.388 RESID 40 (R): 1.588 0.189 ----- -0.364 -0.305 -0.833 RESID 41 (S): -0.148 -0.088 ----- 0.313 0.017 0.211 RESID 42 (A): 0.366 -0.741 ----- 0.557 -1.322 0.782 RESID 43 (K): 1.066 0.082 ----- -1.804 -0.979 -0.181 RESID 44 (D): -1.366 -0.035 ----- 0.105 -1.227 0.418 RESID 45 (I): -1.605 0.189 ----- -0.590 -0.350 -0.149 RESID 46 (T): -0.024 0.280 ----- -0.965 -1.090 -0.508 RESID 47 (D): 1.191 -0.097 ----- -0.321 -1.413 0.890 RESID 48 (E): 0.727 0.199 ----- -0.828 -0.177 -0.242 RESID 49 (I): 1.249 -0.200 ----- 1.065 0.460 1.080 RESID 50 (N): 0.050 0.091 ----- -0.234 -0.934 0.484 RESID 51 (K): 1.957 0.076 ----- -0.241 -0.693 0.275 RESID 52 (I): 2.409 -0.101 ----- 2.120 1.556 0.765 RESID 53 (K): -1.901 0.665 ----- 0.473 0.297 0.746 RESID 54 (K): 3.139 0.279 ----- -0.819 -0.541 -0.393 RESID 55 (D): 1.079 -0.061 ----- -0.156 -0.823 0.679 RESID 56 (A): 1.627 -0.682 ----- -0.067 -1.414 0.678 RESID 57 (A): 0.079 0.306 ----- 0.079 -1.012 -0.126 RESID 58 (D): 0.484 -0.020 ----- -0.156 -0.622 0.183 RESID 59 (N): -0.777 0.094 ----- 0.070 0.407 -0.222 RESID 60 (N): -0.172 -0.015 ----- 0.222 -0.153 0.181 RESID 61 (V): 0.680 -0.295 ----- 1.222 -2.307 0.601 RESID 62 (N): 2.181 -0.054 ----- -1.606 0.882 -0.257 RESID 63 (F): -0.886 ----- ----- -0.403 -0.854 0.577 RESID 64 (A): 0.172 0.393 ----- -0.704 -0.210 -0.238 RESID 65 (A): -1.918 0.075 ----- -0.546 0.227 0.546 RESID 66 (F): -0.863 0.048 ----- 0.460 0.022 -0.449 RESID 67 (T): 0.591 0.090 ----- -0.698 -1.651 -0.116 RESID 68 (D): 1.101 0.350 ----- -0.195 -0.741 0.160 RESID 69 (S): -2.581 0.071 ----- -0.185 -0.527 0.128 RESID 70 (E): -0.965 0.165 ----- -1.054 0.350 -0.245 RESID 71 (T): -4.573 -0.078 ----- 0.638 0.110 -0.050 RESID 72 (G): -2.159 ----- ----- 0.070 ----- -0.244 RESID 73 (S): 2.427 0.345 ----- -0.939 0.142 0.127 RESID 75 (V): -3.274 0.312 ----- -1.631 0.481 -0.241 RESID 76 (S): 1.108 0.102 ----- -0.662 1.481 0.036 RESID 77 (E): -1.501 0.250 ----- -1.754 -0.133 0.154 RESID 78 (N): 2.043 -0.003 ----- 0.038 -0.840 0.202 RESID 79 (S): ----- ----- ----- -2.391 -0.912 ----- RESID 80 (F): -1.576 -0.065 ----- -0.069 -0.587 -0.090 RESID 81 (I): 1.690 0.124 ----- -0.446 -0.085 -0.084 RESID 82 (L): -1.198 0.413 ----- 0.334 1.388 0.142 RESID 83 (E): -1.661 -0.200 ----- -0.004 -0.612 -0.523 RESID 84 (A): 0.108 -0.052 ----- -0.025 0.417 0.362 RESID 85 (K): -1.453 0.058 ----- 1.612 -0.221 0.960 RESID 86 (V): 3.101 -0.267 ----- 0.973 -0.127 0.452 RESID 87 (R): 3.081 -0.049 ----- 0.942 1.879 1.146 RESID 88 (A): -0.948 -0.331 ----- 0.113 -0.262 1.147 RESID 89 (T): -10.526 0.063 ----- -0.832 -0.832 -0.106 RESID 90 (T): 0.152 0.133 ----- -0.409 -0.123 -0.680 RESID 91 (V): -1.212 0.293 ----- -0.813 -0.583 0.128 RESID 92 (A): 3.162 0.229 ----- -0.172 1.180 0.763 RESID 93 (E): 2.172 -0.114 ----- 0.669 -0.579 0.037 RESID 94 (K): 0.071 0.051 ----- 0.434 -0.699 0.119 RESID 95 (F): 0.539 0.451 ----- -2.154 -0.078 -0.547 RESID 96 (V): 0.720 -0.653 ----- 0.518 -0.146 0.594 RESID 97 (T): 1.536 0.272 ----- -1.097 -0.334 0.670 RESID 98 (A): 1.848 0.132 ----- 0.126 -1.116 -0.557 RESID 99 (I): 1.545 -0.081 ----- -1.401 -2.736 0.047 RESID 100 (E): -0.586 -0.238 ----- -0.009 -0.026 0.625 RESID 101 (G): -0.046 ----- ----- 1.327 ----- 1.126 RESID 102 (E): -1.800 0.333 ----- -1.175 -0.675 -0.536 RESID 103 (A): 0.337 0.107 ----- 0.836 -1.981 1.550 RESID 104 (T): -1.562 0.531 ----- 2.066 0.753 -0.253 RESID 105 (K): 3.177 -0.201 ----- 2.477 -1.471 -0.745 RESID 106 (L): -0.821 -0.298 ----- -1.653 -0.519 -0.024 RESID 107 (K): 2.162 0.091 ----- 0.968 0.201 -0.870 RESID 108 (K): -1.683 0.127 ----- -0.354 0.121 1.185 RESID 109 (T): -5.624 -0.023 ----- 1.053 2.257 -0.251 RESID 110 (G): 0.226 ----- ----- -1.616 ----- 1.144 RESID 111 (S): 3.060 0.485 ----- -0.486 1.698 0.786 RESID 112 (S): -5.521 ----- ----- -0.100 -0.646 0.321 RESID 113 (G): ----- ----- ----- 0.589 ----- ----- RESID 114 (E): -1.025 -0.295 ----- -0.581 -0.461 -0.078 RESID 115 (F): 2.881 -0.013 ----- 2.773 -0.601 -1.202 RESID 116 (S): -1.653 0.882 ----- 0.859 -0.120 0.985 RESID 117 (A): -0.832 0.091 ----- 0.798 -1.279 -0.605 RESID 118 (M): -0.942 -0.222 ----- 1.248 -1.071 -0.476 RESID 119 (Y): 0.139 0.096 ----- -0.037 -1.011 0.331 RESID 120 (N): -0.990 -0.063 ----- 0.629 -0.631 0.497 RESID 121 (M): 0.219 0.293 ----- 0.155 1.322 0.497 RESID 122 (M): 0.769 0.141 ----- 1.849 1.374 0.279 RESID 123 (L): -0.732 -0.028 ----- -0.505 -0.376 0.814 RESID 124 (E): 2.279 -0.143 ----- -0.066 -1.114 0.966 RESID 125 (V): -8.138 0.426 ----- -2.504 0.292 -0.835 RESID 126 (S): 1.155 ----- ----- 2.579 0.195 -0.131 RESID 127 (G): -2.303 ----- ----- 1.379 ----- -0.839 RESID 128 (P): ----- -0.046 ----- -0.624 0.465 ----- RESID 129 (L): -2.926 -0.272 ----- 0.392 -0.523 -0.640 RESID 130 (E): 0.250 -0.083 ----- -0.117 -1.430 -0.185 RESID 131 (E): ----- -0.086 ----- -0.009 -0.098 ----- RESID 132 (L): -5.535 -0.598 ----- -1.513 -1.083 -0.494 RESID 133 (G): -1.400 ----- ----- 0.370 ----- -0.523 RESID 134 (V): ----- ----- ----- 0.077 -0.251 ----- RESID 137 (M): ----- ----- ----- 2.087 ----- ----- RESID 138 (T): -3.211 ----- ----- 1.278 ----- 0.586 RESID 139 (K): 2.148 0.106 ----- -1.985 -0.578 -0.210 RESID 140 (T): -1.539 -0.046 ----- 0.289 -0.320 0.349 RESID 141 (V): 0.160 -0.010 ----- 0.754 -0.186 0.244 RESID 142 (T): -1.399 0.205 ----- -0.798 -0.886 0.659 RESID 143 (D): 1.626 0.106 ----- -0.629 -1.806 0.663 RESID 144 (A): 0.817 0.351 ----- -0.127 0.728 0.277 RESID 145 (A): -0.304 0.342 ----- -1.438 -0.040 -0.156 RESID 146 (E): -2.633 0.153 ----- -1.456 -0.315 -0.486 RESID 147 (Q): -1.518 -0.016 ----- -1.499 0.476 -0.594 RESID 148 (H): 0.327 0.285 ----- -0.612 2.169 0.213 RESID 149 (P): ----- 0.017 ----- -1.274 1.211 ----- RESID 150 (T): -10.659 0.326 ----- -4.887 -0.139 -0.417 RESID 151 (T): 24.366 0.048 ----- -0.236 -0.387 -0.867 RESID 152 (T): -5.846 -0.054 ----- -2.306 1.325 -0.609 RESID 153 (A): 0.626 -1.179 ----- -1.229 0.454 -1.287 RESID 154 (E): -5.383 -0.406 ----- 2.021 -0.940 -0.167 RESID 155 (G): -0.838 ----- ----- -0.212 ----- 0.246 RESID 156 (I): -2.815 0.071 ----- -3.801 -3.322 -0.595 RESID 157 (L): -0.778 -0.021 ----- -0.248 -0.521 1.034 RESID 158 (E): 0.564 -0.118 ----- -0.731 -2.449 -0.466 RESID 159 (I): 1.758 -0.168 ----- 1.207 1.206 -0.364 RESID 160 (A): -0.927 0.042 ----- -0.086 -0.134 1.061 RESID 161 (K): -0.880 -0.149 ----- 0.448 -0.463 -0.215 RESID 162 (I): 2.569 -0.075 ----- 0.496 0.061 -0.091 RESID 163 (M): 2.385 -0.199 ----- 1.055 -0.273 0.964 RESID 164 (K): -0.315 -0.218 ----- 0.087 -0.622 0.730 RESID 165 (T): 1.974 0.250 ----- -0.670 -0.109 0.865 RESID 166 (K): -0.936 0.103 ----- -1.014 -1.604 -0.326 RESID 167 (L): -1.566 -0.112 ----- -0.074 0.461 0.659 RESID 168 (Q): -0.474 0.135 ----- -0.801 -1.171 1.129 RESID 169 (R): 0.712 0.182 ----- -0.460 -1.232 0.147 RESID 170 (V): 3.456 0.085 ----- -0.219 0.579 -0.348 RESID 171 (H): 3.383 -0.227 ----- -0.180 -0.558 1.489 RESID 172 (T): 0.289 0.288 ----- 0.599 0.152 0.724 RESID 173 (K): -0.313 0.199 ----- 0.088 0.006 -0.119 RESID 174 (N): -1.837 0.048 ----- 1.945 2.253 -0.122 RESID 175 (Y): 1.436 -0.000 ----- -0.555 -0.208 0.989 RESID 176 (C): 0.241 0.231 ----- -1.808 13.333 1.352 RESID 177 (A): -0.978 -0.041 ----- 0.272 0.307 -1.034 RESID 178 (L): 0.693 0.038 ----- -0.245 1.387 0.860 RESID 179 (E): -0.229 -0.014 ----- -0.512 -1.574 0.858 RESID 180 (K): 1.076 0.015 ----- -1.159 -0.397 0.104 RESID 181 (K): 0.530 -0.037 ----- -0.793 -0.739 -0.409 RESID 182 (K): -1.793 -0.045 ----- 0.051 -0.058 -0.262 RESID 183 (N): 3.242 0.171 ----- -1.248 0.105 0.357 RESID 184 (P): ----- 0.175 ----- -0.654 0.142 ----- RESID 185 (N): -0.880 0.248 ----- -0.369 0.727 -0.259 RESID 186 (F): -0.112 0.003 ----- -0.658 0.257 0.340 RESID 187 (T): -0.145 0.022 ----- -1.478 0.159 0.124 RESID 188 (D): -1.084 -0.186 ----- 0.609 2.961 -0.394 RESID 189 (E): 6.764 -0.110 ----- 0.459 -0.902 0.338 RESID 190 (K): -0.791 0.081 ----- 0.245 -0.743 1.127 RESID 191 (C): -2.402 0.425 ----- -5.896 10.504 0.643 RESID 192 (K): -1.429 0.077 ----- 0.516 -0.339 -0.700 RESID 193 (N): -2.465 0.104 ----- 0.135 0.042 -0.029 DATA CS_STAT_INFO N RMS: 3.161 ppm Count: 153 Average Difference: 0.165 +/- 3.167 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 159 Average Difference: -0.042 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.204 ppm Count: 161 Average Difference: 0.186 +/- 1.194 ppm DATA CS_STAT_INFO CB RMS: 1.699 ppm Count: 151 Average Difference: 0.064 +/- 1.703 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 153 Average Difference: -0.141 +/- 0.602 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 30 (L): N 118.365 118.365 118.776 -0.411 RESID 30 (L): HA 4.360 4.360 3.997 0.363 RESID 30 (L): CA 54.400 54.400 55.285 -0.885 RESID 30 (L): CB 43.200 43.200 42.663 0.537 RESID 30 (L): H 8.544 8.544 8.345 0.199 RESID 31 (K): N 119.962 119.962 121.611 -1.649 RESID 31 (K): HA 4.660 4.660 4.591 0.069 RESID 31 (K): CA 54.500 54.500 55.069 -0.569 RESID 31 (K): CB 35.700 35.700 34.432 1.268 RESID 31 (K): H 9.499 9.499 8.204 1.295 RESID 32 (G): N 107.471 107.471 110.400 -2.929 RESID 32 (G): CA 45.900 45.900 44.841 1.059 RESID 32 (G): H 8.548 8.548 8.138 0.410 RESID 33 (E): N 124.823 124.823 120.372 4.451 RESID 33 (E): HA 4.010 4.010 4.063 -0.053 RESID 33 (E): CA 58.400 58.400 59.045 -0.645 RESID 33 (E): CB 28.800 28.800 29.409 -0.609 RESID 33 (E): H 9.049 9.049 8.851 0.198 RESID 34 (T): N 116.008 116.008 116.580 -0.572 RESID 34 (T): HA 4.150 4.150 3.950 0.200 RESID 34 (T): CA 66.200 66.200 65.672 0.528 RESID 34 (T): CB 68.500 68.500 68.439 0.061 RESID 34 (T): H 7.772 7.772 8.301 -0.529 RESID 35 (K): N 119.081 119.081 120.921 -1.840 RESID 35 (K): HA 3.650 3.650 4.213 -0.563 RESID 35 (K): CA 59.400 59.400 59.180 0.220 RESID 35 (K): CB 32.300 32.300 32.863 -0.563 RESID 35 (K): H 6.838 6.838 7.664 -0.826 RESID 36 (I): N 116.476 116.476 115.137 1.339 RESID 36 (I): HA 3.740 3.740 4.139 -0.399 RESID 36 (I): CA 63.800 63.800 62.760 1.040 RESID 36 (I): CB 38.100 38.100 37.747 0.353 RESID 36 (I): H 7.020 7.020 7.345 -0.325 RESID 37 (I): N 119.272 119.272 122.900 -3.628 RESID 37 (I): HA 3.690 3.690 3.597 0.093 RESID 37 (I): CA 64.500 64.500 65.536 -1.036 RESID 37 (I): CB 39.400 39.400 37.967 1.433 RESID 37 (I): H 8.507 8.507 8.810 -0.303 RESID 38 (L): N 118.624 118.624 120.121 -1.497 RESID 38 (L): HA 4.270 4.270 4.085 0.185 RESID 38 (L): CA 57.600 57.600 57.975 -0.375 RESID 38 (L): CB 40.100 40.100 41.589 -1.489 RESID 38 (L): H 8.363 8.363 8.037 0.326 RESID 39 (E): N 118.123 118.123 118.767 -0.644 RESID 39 (E): HA 4.000 4.000 3.977 0.023 RESID 39 (E): CA 59.900 59.900 59.866 0.034 RESID 39 (E): CB 28.000 28.000 29.320 -1.320 RESID 39 (E): H 8.663 8.663 7.573 1.090 RESID 40 (R): N 120.230 120.230 118.886 1.344 RESID 40 (R): HA 4.190 4.190 3.998 0.192 RESID 40 (R): CA 58.500 58.500 59.755 -1.256 RESID 40 (R): CB 29.500 29.500 30.300 -0.800 RESID 40 (R): H 7.977 7.977 8.795 -0.818 RESID 41 (S): N 114.690 114.690 114.751 -0.061 RESID 41 (S): HA 4.210 4.210 4.306 -0.096 RESID 41 (S): CA 61.900 61.900 61.371 0.529 RESID 41 (S): CB 63.000 63.000 62.944 0.056 RESID 41 (S): H 7.975 7.975 7.820 0.155 RESID 42 (A): N 124.202 124.202 124.534 -0.332 RESID 42 (A): HA 3.670 3.670 4.117 -0.447 RESID 42 (A): CA 54.700 54.700 54.886 -0.186 RESID 42 (A): CB 17.200 17.200 18.296 -1.096 RESID 42 (A): H 8.578 8.578 7.686 0.892 RESID 43 (K): N 121.324 121.324 119.074 2.250 RESID 43 (K): HA 4.060 4.060 4.083 -0.023 RESID 43 (K): CA 58.400 58.400 59.557 -1.157 RESID 43 (K): CB 31.300 31.300 32.183 -0.883 RESID 43 (K): H 7.958 7.958 7.910 0.048 RESID 44 (D): N 118.176 118.176 119.632 -1.456 RESID 44 (D): HA 4.390 4.390 4.450 -0.060 RESID 44 (D): CA 57.200 57.200 57.230 -0.029 RESID 44 (D): CB 39.300 39.300 40.380 -1.080 RESID 44 (D): H 8.111 8.111 7.597 0.514 RESID 45 (I): N 117.643 117.643 119.123 -1.480 RESID 45 (I): HA 3.820 3.820 3.680 0.140 RESID 45 (I): CA 64.700 64.700 64.944 -0.244 RESID 45 (I): CB 37.600 37.600 37.579 0.021 RESID 45 (I): H 7.417 7.417 7.518 -0.101 RESID 46 (T): N 116.310 116.310 113.575 2.735 RESID 46 (T): HA 4.160 4.160 3.942 0.218 RESID 46 (T): CA 66.200 66.200 66.042 0.158 RESID 46 (T): CB 67.500 67.500 68.632 -1.132 RESID 46 (T): H 7.702 7.702 8.010 -0.308 RESID 47 (D): N 121.550 121.550 121.048 0.502 RESID 47 (D): HA 4.460 4.460 4.493 -0.033 RESID 47 (D): CA 57.000 57.000 56.783 0.217 RESID 47 (D): CB 39.400 39.400 40.247 -0.847 RESID 47 (D): H 9.154 9.154 8.479 0.675 RESID 48 (E): N 122.105 122.105 119.841 2.264 RESID 48 (E): HA 4.270 4.270 4.184 0.086 RESID 48 (E): CA 58.500 58.500 58.864 -0.364 RESID 48 (E): CB 29.000 29.000 29.363 -0.362 RESID 48 (E): H 7.812 7.812 7.723 0.089 RESID 49 (I): N 119.770 119.770 118.665 1.105 RESID 49 (I): HA 3.580 3.580 3.753 -0.173 RESID 49 (I): CA 65.700 65.700 63.767 1.933 RESID 49 (I): CB 36.900 36.900 36.903 -0.002 RESID 49 (I): H 8.655 8.655 7.470 1.185 RESID 50 (N): N 118.094 118.094 118.296 -0.202 RESID 50 (N): HA 4.460 4.460 4.340 0.120 RESID 50 (N): CA 55.900 55.900 56.043 -0.143 RESID 50 (N): CB 37.000 37.000 37.819 -0.819 RESID 50 (N): H 8.399 8.399 7.957 0.442 RESID 51 (K): N 122.985 122.985 120.917 2.068 RESID 51 (K): HA 4.100 4.100 4.015 0.085 RESID 51 (K): CA 59.500 59.500 59.735 -0.235 RESID 51 (K): CB 31.700 31.700 32.318 -0.618 RESID 51 (K): H 7.949 7.949 7.311 0.638 RESID 52 (I): N 121.342 121.342 119.363 1.979 RESID 52 (I): HA 3.790 3.790 3.944 -0.154 RESID 52 (I): CA 65.800 65.800 63.267 2.533 RESID 52 (I): CB 38.500 38.500 36.719 1.781 RESID 52 (I): H 8.584 8.584 7.704 0.880 RESID 53 (K): N 118.268 118.268 120.462 -2.194 RESID 53 (K): HA 3.920 3.920 3.211 0.709 RESID 53 (K): CA 60.400 60.400 59.936 0.464 RESID 53 (K): CB 32.100 32.100 31.841 0.259 RESID 53 (K): H 8.548 8.548 7.762 0.786 RESID 54 (K): N 122.485 122.485 119.595 2.890 RESID 54 (K): HA 4.160 4.160 3.895 0.265 RESID 54 (K): CA 58.900 58.900 59.642 -0.743 RESID 54 (K): CB 31.800 31.800 32.301 -0.501 RESID 54 (K): H 7.855 7.855 8.318 -0.463 RESID 55 (D): N 120.775 120.775 119.291 1.484 RESID 55 (D): HA 4.340 4.340 4.407 -0.067 RESID 55 (D): CA 56.900 56.900 57.071 -0.171 RESID 55 (D): CB 39.900 39.900 40.345 -0.445 RESID 55 (D): H 8.813 8.813 8.405 0.408 RESID 56 (A): N 123.205 123.205 122.101 1.104 RESID 56 (A): HA 3.520 3.520 4.246 -0.726 RESID 56 (A): CA 55.100 55.100 55.320 -0.220 RESID 56 (A): CB 17.100 17.100 18.496 -1.396 RESID 56 (A): H 9.101 9.101 8.366 0.735 RESID 57 (A): N 121.461 121.461 120.553 0.908 RESID 57 (A): HA 4.240 4.240 3.999 0.241 RESID 57 (A): CA 54.800 54.800 54.444 0.356 RESID 57 (A): CB 17.300 17.300 18.321 -1.021 RESID 57 (A): H 7.770 7.770 8.049 -0.279 RESID 58 (D): N 119.548 119.548 119.893 -0.345 RESID 58 (D): HA 4.390 4.390 4.404 -0.014 RESID 58 (D): CA 56.400 56.400 56.453 -0.053 RESID 58 (D): CB 39.800 39.800 40.747 -0.947 RESID 58 (D): H 8.443 8.443 8.318 0.125 RESID 59 (N): N 115.622 115.622 115.566 0.056 RESID 59 (N): HA 4.650 4.650 4.611 0.039 RESID 59 (N): CA 53.000 53.000 52.908 0.092 RESID 59 (N): CB 39.200 39.200 38.407 0.793 RESID 59 (N): H 7.500 7.500 7.703 -0.203 RESID 60 (N): N 116.019 116.019 117.193 -1.174 RESID 60 (N): HA 4.330 4.330 4.392 -0.062 RESID 60 (N): CA 54.300 54.300 54.169 0.131 RESID 60 (N): CB 36.700 36.700 37.226 -0.526 RESID 60 (N): H 7.930 7.930 7.794 0.136 RESID 61 (V): N 119.072 119.072 117.898 1.174 RESID 61 (V): HA 3.960 3.960 4.335 -0.375 RESID 61 (V): CA 61.500 61.500 60.633 0.867 RESID 61 (V): CB 32.600 32.600 34.265 -1.665 RESID 61 (V): H 8.245 8.245 7.793 0.452 RESID 62 (N): N 125.564 125.564 122.549 3.015 RESID 62 (N): HA 4.640 4.640 4.698 -0.058 RESID 62 (N): CA 52.100 52.100 53.630 -1.530 RESID 62 (N): CB 38.600 38.600 38.045 0.555 RESID 62 (N): H 8.524 8.524 8.897 -0.373 RESID 63 (F): N 125.711 125.711 126.628 -0.917 RESID 63 (F): CA 60.700 60.700 61.060 -0.360 RESID 63 (F): CB 38.300 38.300 39.144 -0.844 RESID 63 (F): H 8.904 8.904 8.356 0.548 RESID 64 (A): N 121.816 121.816 121.687 0.129 RESID 64 (A): HA 4.200 4.200 3.775 0.425 RESID 64 (A): CA 53.800 53.800 54.379 -0.579 RESID 64 (A): CB 17.700 17.700 17.876 -0.176 RESID 64 (A): H 8.492 8.492 8.762 -0.270 RESID 65 (A): N 118.873 118.873 121.381 -2.508 RESID 65 (A): HA 4.180 4.180 4.079 0.101 RESID 65 (A): CA 53.400 53.400 54.304 -0.904 RESID 65 (A): CB 18.500 18.500 18.347 0.153 RESID 65 (A): H 7.984 7.984 7.387 0.597 RESID 66 (F): N 115.587 115.587 115.960 -0.373 RESID 66 (F): HA 4.060 4.060 4.012 0.048 RESID 66 (F): CA 60.700 60.700 60.548 0.152 RESID 66 (F): CB 38.500 38.500 38.516 -0.016 RESID 66 (F): H 7.795 7.795 8.300 -0.505 RESID 67 (T): N 109.477 109.477 108.369 1.108 RESID 67 (T): HA 4.330 4.330 4.250 0.080 RESID 67 (T): CA 61.900 61.900 62.322 -0.422 RESID 67 (T): CB 69.000 69.000 70.589 -1.589 RESID 67 (T): H 7.563 7.563 7.642 -0.079 RESID 68 (D): N 122.883 122.883 122.851 0.032 RESID 68 (D): HA 4.650 4.650 4.264 0.386 RESID 68 (D): CA 54.600 54.600 55.167 -0.567 RESID 68 (D): CB 40.900 40.900 40.017 0.883 RESID 68 (D): H 7.969 7.969 8.205 -0.236 RESID 69 (S): N 115.778 115.778 116.473 -0.695 RESID 69 (S): HA 4.410 4.410 4.513 -0.103 RESID 69 (S): CA 58.500 58.500 57.578 0.922 RESID 69 (S): CB 63.400 63.400 64.136 -0.736 RESID 69 (S): H 8.277 8.277 8.304 -0.027 RESID 70 (E): N 122.040 122.040 121.630 0.410 RESID 70 (E): HA 4.360 4.360 4.136 0.224 RESID 70 (E): CA 56.600 56.600 58.437 -1.837 RESID 70 (E): CB 29.300 29.300 29.813 -0.513 RESID 70 (E): H 8.464 8.464 8.735 -0.271 RESID 71 (T): N 113.162 113.162 111.155 2.007 RESID 71 (T): HA 4.320 4.320 4.331 -0.011 RESID 71 (T): CA 61.900 61.900 61.638 0.262 RESID 71 (T): CB 69.200 69.200 70.134 -0.934 RESID 71 (T): H 8.060 8.060 7.538 0.522 RESID 72 (G): N 111.140 111.140 107.704 3.436 RESID 72 (G): CA 45.200 45.200 45.780 -0.580 RESID 72 (G): H 8.412 8.412 8.543 -0.131 RESID 73 (S): N 115.757 115.757 115.025 0.732 RESID 73 (S): HA 4.410 4.410 4.319 0.091 RESID 73 (S): CA 58.400 58.400 59.140 -0.740 RESID 73 (S): CB 63.400 63.400 63.285 0.116 RESID 73 (S): H 8.237 8.237 7.540 0.697 RESID 75 (V): N 118.866 118.866 121.615 -2.749 RESID 75 (V): HA 4.150 4.150 4.248 -0.098 RESID 75 (V): CA 61.900 61.900 61.540 0.360 RESID 75 (V): CB 32.600 32.600 33.245 -0.645 RESID 75 (V): H 7.997 7.997 8.176 -0.179 RESID 76 (S): N 117.059 117.059 120.414 -3.355 RESID 76 (S): HA 4.280 4.280 4.671 -0.391 RESID 76 (S): CA 58.600 58.600 57.769 0.831 RESID 76 (S): CB 63.400 63.400 63.930 -0.530 RESID 76 (S): H 8.183 8.183 8.222 -0.039 RESID 77 (E): N 121.924 121.924 120.398 1.526 RESID 77 (E): HA 4.320 4.320 4.104 0.216 RESID 77 (E): CA 55.900 55.900 57.453 -1.553 RESID 77 (E): CB 29.700 29.700 29.831 -0.131 RESID 77 (E): H 8.302 8.302 8.711 -0.409 RESID 78 (N): N 120.401 120.401 118.145 2.256 RESID 78 (N): HA 4.760 4.760 4.736 0.024 RESID 78 (N): CA 52.900 52.900 53.312 -0.412 RESID 78 (N): CB 39.100 39.100 38.322 0.778 RESID 78 (N): H 8.308 8.308 8.088 0.220 RESID 79 (S): CA 58.300 58.300 60.456 -2.156 RESID 79 (S): CB 62.300 62.300 63.337 -1.036 RESID 80 (F): N 121.812 121.812 122.302 -0.490 RESID 80 (F): HA 4.220 4.220 4.269 -0.049 RESID 80 (F): CA 61.200 61.200 60.831 0.369 RESID 80 (F): CB 38.200 38.200 38.825 -0.625 RESID 80 (F): H 8.280 8.280 8.386 -0.106 RESID 81 (I): N 119.199 119.199 118.253 0.946 RESID 81 (I): HA 3.230 3.230 3.094 0.136 RESID 81 (I): CA 63.600 63.600 63.686 -0.086 RESID 81 (I): CB 36.700 36.700 36.558 0.142 RESID 81 (I): H 7.483 7.483 7.445 0.038 RESID 82 (L): N 117.108 117.108 118.533 -1.425 RESID 82 (L): HA 4.120 4.120 3.788 0.332 RESID 82 (L): CA 57.600 57.600 57.793 -0.193 RESID 82 (L): CB 42.700 42.700 41.306 1.394 RESID 82 (L): H 7.464 7.464 7.618 -0.154 RESID 83 (E): N 117.300 117.300 120.242 -2.942 RESID 83 (E): HA 3.670 3.670 3.838 -0.168 RESID 83 (E): CA 58.900 58.900 59.139 -0.239 RESID 83 (E): CB 29.100 29.100 29.686 -0.586 RESID 83 (E): H 8.093 8.093 8.680 -0.587 RESID 84 (A): N 122.149 122.149 120.795 1.354 RESID 84 (A): HA 3.850 3.850 4.066 -0.216 RESID 84 (A): CA 55.000 55.000 54.661 0.339 RESID 84 (A): CB 18.400 18.400 18.109 0.291 RESID 84 (A): H 8.431 8.431 7.878 0.553 RESID 85 (K): N 116.458 116.458 118.125 -1.667 RESID 85 (K): HA 3.960 3.960 3.947 0.013 RESID 85 (K): CA 60.700 60.700 59.291 1.409 RESID 85 (K): CB 31.800 31.800 32.154 -0.354 RESID 85 (K): H 8.122 8.122 7.303 0.819 RESID 86 (V): N 122.206 122.206 119.477 2.729 RESID 86 (V): HA 3.340 3.340 3.668 -0.328 RESID 86 (V): CA 67.600 67.600 66.312 1.288 RESID 86 (V): CB 31.400 31.400 31.611 -0.211 RESID 86 (V): H 8.116 8.116 7.550 0.566 RESID 87 (R): N 122.354 122.354 119.401 2.953 RESID 87 (R): HA 4.030 4.030 4.053 -0.023 RESID 87 (R): CA 59.400 59.400 58.707 0.693 RESID 87 (R): CB 30.800 30.800 29.027 1.773 RESID 87 (R): H 8.768 8.768 7.456 1.312 RESID 88 (A): N 119.659 119.659 120.964 -1.305 RESID 88 (A): HA 3.900 3.900 4.100 -0.200 RESID 88 (A): CA 54.800 54.800 55.249 -0.449 RESID 88 (A): CB 18.200 18.200 18.188 0.012 RESID 88 (A): H 8.789 8.789 7.694 1.095 RESID 89 (T): N 105.646 105.646 115.311 -9.665 RESID 89 (T): HA 4.310 4.310 4.058 0.252 RESID 89 (T): CA 65.600 65.600 66.760 -1.159 RESID 89 (T): CB 67.900 67.900 68.372 -0.472 RESID 89 (T): H 8.063 8.063 8.136 -0.073 RESID 90 (T): N 120.262 120.262 119.420 0.842 RESID 90 (T): HA 4.370 4.370 4.098 0.272 RESID 90 (T): CA 67.000 67.000 67.412 -0.412 RESID 90 (T): CB 68.200 68.200 68.567 -0.367 RESID 90 (T): H 8.021 8.021 8.367 -0.346 RESID 91 (V): N 119.100 119.100 118.916 0.184 RESID 91 (V): HA 4.020 4.020 3.832 0.188 RESID 91 (V): CA 65.300 65.300 65.928 -0.628 RESID 91 (V): CB 30.900 30.900 30.714 0.186 RESID 91 (V): H 7.653 7.653 7.402 0.251 RESID 92 (A): N 124.800 124.800 121.973 2.827 RESID 92 (A): HA 4.300 4.300 4.050 0.250 RESID 92 (A): CA 54.600 54.600 55.195 -0.595 RESID 92 (A): CB 19.500 19.500 18.112 1.388 RESID 92 (A): H 8.189 8.189 7.916 0.273 RESID 93 (E): N 120.300 120.300 119.211 1.089 RESID 93 (E): HA 3.780 3.780 3.971 -0.191 RESID 93 (E): CA 60.200 60.200 59.631 0.569 RESID 93 (E): CB 28.700 28.700 29.518 -0.818 RESID 93 (E): H 8.710 8.710 8.669 0.041 RESID 94 (K): N 119.247 119.247 119.911 -0.664 RESID 94 (K): HA 4.100 4.100 4.026 0.074 RESID 94 (K): CA 59.500 59.500 59.540 -0.040 RESID 94 (K): CB 31.500 31.500 32.305 -0.805 RESID 94 (K): H 7.575 7.575 7.568 0.007 RESID 95 (F): N 121.711 121.711 119.818 1.893 RESID 95 (F): HA 4.610 4.610 4.164 0.446 RESID 95 (F): CA 59.700 59.700 62.089 -2.389 RESID 95 (F): CB 39.000 39.000 39.227 -0.227 RESID 95 (F): H 7.467 7.467 7.746 -0.279 RESID 96 (V): N 119.674 119.674 119.660 0.014 RESID 96 (V): HA 3.130 3.130 3.614 -0.484 RESID 96 (V): CA 66.900 66.900 66.678 0.222 RESID 96 (V): CB 31.000 31.000 31.959 -0.959 RESID 96 (V): H 8.186 8.186 8.167 0.019 RESID 97 (T): N 117.086 117.086 115.744 1.342 RESID 97 (T): HA 4.300 4.300 3.962 0.338 RESID 97 (T): CA 65.600 65.600 66.616 -1.016 RESID 97 (T): CB 68.300 68.300 68.773 -0.473 RESID 97 (T): H 8.470 8.470 8.444 0.026 RESID 98 (A): N 126.429 126.429 124.509 1.920 RESID 98 (A): HA 4.170 4.170 4.043 0.127 RESID 98 (A): CA 55.100 55.100 54.908 0.192 RESID 98 (A): CB 16.700 16.700 17.892 -1.192 RESID 98 (A): H 7.842 7.842 8.400 -0.558 RESID 99 (I): N 121.241 121.241 119.873 1.368 RESID 99 (I): HA 3.480 3.480 3.565 -0.085 RESID 99 (I): CA 64.000 64.000 65.489 -1.488 RESID 99 (I): CB 35.200 35.200 37.969 -2.769 RESID 99 (I): H 7.937 7.937 7.857 0.080 RESID 100 (E): N 118.069 118.069 117.123 0.946 RESID 100 (E): HA 3.720 3.720 3.980 -0.260 RESID 100 (E): CA 59.000 59.000 58.499 0.501 RESID 100 (E): CB 29.300 29.300 29.385 -0.085 RESID 100 (E): H 8.458 8.458 7.842 0.616 RESID 101 (G): N 107.210 107.210 106.652 0.558 RESID 101 (G): CA 46.900 46.900 45.435 1.465 RESID 101 (G): H 8.411 8.411 7.317 1.094 RESID 102 (E): N 121.134 121.134 123.226 -2.092 RESID 102 (E): HA 4.180 4.180 3.833 0.347 RESID 102 (E): CA 57.800 57.800 59.024 -1.224 RESID 102 (E): CB 28.700 28.700 29.522 -0.822 RESID 102 (E): H 8.344 8.344 8.809 -0.465 RESID 103 (A): N 121.862 121.862 119.787 2.075 RESID 103 (A): HA 4.050 4.050 4.147 -0.097 RESID 103 (A): CA 56.000 56.000 53.722 2.278 RESID 103 (A): CB 16.500 16.500 18.267 -1.767 RESID 103 (A): H 9.325 9.325 7.685 1.640 RESID 104 (T): N 110.782 110.782 115.658 -4.876 RESID 104 (T): HA 4.330 4.330 4.069 0.261 RESID 104 (T): CA 67.000 67.000 63.771 3.229 RESID 104 (T): CB 68.100 68.100 69.250 -1.150 RESID 104 (T): H 7.796 7.796 8.016 -0.220 RESID 105 (K): N 123.041 123.041 119.649 3.392 RESID 105 (K): HA 4.050 4.050 4.340 -0.290 RESID 105 (K): CA 59.200 59.200 55.960 3.240 RESID 105 (K): CB 32.200 32.200 33.009 -0.809 RESID 105 (K): H 7.728 7.728 8.266 -0.538 RESID 106 (L): N 117.015 117.015 121.087 -4.072 RESID 106 (L): HA 4.510 4.510 4.106 0.404 RESID 106 (L): CA 54.200 54.200 56.494 -2.294 RESID 106 (L): CB 42.300 42.300 42.137 0.163 RESID 106 (L): H 7.768 7.768 8.458 -0.690 RESID 107 (K): N 122.173 122.173 118.700 3.473 RESID 107 (K): HA 3.920 3.920 3.867 0.053 RESID 107 (K): CA 60.900 60.900 59.307 1.593 RESID 107 (K): CB 32.500 32.500 31.859 0.641 RESID 107 (K): H 7.452 7.452 8.176 -0.724 RESID 108 (K): N 114.243 114.243 117.340 -3.097 RESID 108 (K): HA 4.600 4.600 4.267 0.333 RESID 108 (K): CA 56.800 56.800 58.144 -1.344 RESID 108 (K): CB 32.800 32.800 32.639 0.161 RESID 108 (K): H 8.735 8.735 7.662 1.073 RESID 109 (T): N 106.918 106.918 111.854 -4.936 RESID 109 (T): HA 4.410 4.410 4.490 -0.080 RESID 109 (T): CA 61.500 61.500 60.601 0.899 RESID 109 (T): CB 69.700 69.700 66.824 2.876 RESID 109 (T): H 7.530 7.530 7.613 -0.083 RESID 110 (G): N 111.753 111.753 110.226 1.527 RESID 110 (G): CA 45.200 45.200 46.632 -1.432 RESID 110 (G): H 9.066 9.066 7.810 1.256 RESID 111 (S): N 118.638 118.638 115.529 3.109 RESID 111 (S): HA 4.930 4.930 4.534 0.396 RESID 111 (S): CA 56.600 56.600 57.370 -0.770 RESID 111 (S): CB 66.400 66.400 65.434 0.966 RESID 111 (S): H 8.709 8.709 7.981 0.728 RESID 112 (S): N 116.928 116.928 120.931 -4.003 RESID 112 (S): CA 61.200 61.200 61.441 -0.241 RESID 112 (S): CB 62.500 62.500 63.187 -0.687 RESID 112 (S): H 9.082 9.082 8.804 0.278 RESID 113 (G): CA 46.300 46.300 45.540 0.760 RESID 114 (E): N 122.746 122.746 123.769 -1.023 RESID 114 (E): HA 3.750 3.750 4.002 -0.252 RESID 114 (E): CA 59.000 59.000 59.776 -0.776 RESID 114 (E): CB 28.900 28.900 29.633 -0.733 RESID 114 (E): H 7.628 7.628 8.566 -0.938 RESID 115 (F): N 118.328 118.328 115.791 2.537 RESID 115 (F): HA 4.420 4.420 4.239 0.181 RESID 115 (F): CA 61.500 61.500 59.782 1.718 RESID 115 (F): CB 36.900 36.900 37.938 -1.038 RESID 115 (F): H 7.102 7.102 8.050 -0.948 RESID 116 (S): N 115.349 115.349 116.236 -0.887 RESID 116 (S): HA 4.510 4.510 3.775 0.735 RESID 116 (S): CA 61.700 61.700 60.490 1.210 RESID 116 (S): CB 62.800 62.800 62.668 0.132 RESID 116 (S): H 8.940 8.940 7.233 1.707 RESID 117 (A): N 122.730 122.730 124.411 -1.681 RESID 117 (A): HA 4.270 4.270 4.224 0.046 RESID 117 (A): CA 54.800 54.800 54.692 0.108 RESID 117 (A): CB 17.400 17.400 18.128 -0.728 RESID 117 (A): H 7.501 7.501 8.350 -0.849 RESID 118 (M): N 118.754 118.754 117.926 0.828 RESID 118 (M): HA 3.950 3.950 4.198 -0.248 RESID 118 (M): CA 60.300 60.300 60.083 0.217 RESID 118 (M): CB 31.500 31.500 32.645 -1.145 RESID 118 (M): H 7.812 7.812 7.697 0.115 RESID 119 (Y): N 119.385 119.385 119.664 -0.279 RESID 119 (Y): HA 4.350 4.350 4.167 0.183 RESID 119 (Y): CA 61.300 61.300 61.909 -0.609 RESID 119 (Y): CB 37.200 37.200 38.249 -1.049 RESID 119 (Y): H 8.213 8.213 8.009 0.204 RESID 120 (N): N 116.665 116.665 118.001 -1.336 RESID 120 (N): HA 4.150 4.150 4.377 -0.227 RESID 120 (N): CA 56.200 56.200 55.753 0.447 RESID 120 (N): CB 37.500 37.500 38.228 -0.728 RESID 120 (N): H 8.592 8.592 7.730 0.862 RESID 121 (M): N 118.788 118.788 119.971 -1.183 RESID 121 (M): HA 4.250 4.250 4.108 0.142 RESID 121 (M): CA 59.500 59.500 57.770 1.730 RESID 121 (M): CB 33.800 33.800 32.467 1.333 RESID 121 (M): H 7.900 7.900 8.290 -0.390 RESID 122 (M): N 118.670 118.670 118.969 -0.299 RESID 122 (M): HA 3.950 3.950 3.719 0.231 RESID 122 (M): CA 60.300 60.300 58.401 1.899 RESID 122 (M): CB 33.400 33.400 32.334 1.066 RESID 122 (M): H 7.813 7.813 7.855 -0.042 RESID 123 (L): N 118.865 118.865 118.393 0.472 RESID 123 (L): HA 3.910 3.910 3.779 0.131 RESID 123 (L): CA 57.500 57.500 57.973 -0.473 RESID 123 (L): CB 41.500 41.500 40.967 0.533 RESID 123 (L): H 7.941 7.941 7.731 0.210 RESID 124 (E): N 121.088 121.088 119.307 1.781 RESID 124 (E): HA 3.950 3.950 3.992 -0.042 RESID 124 (E): CA 59.300 59.300 59.320 -0.020 RESID 124 (E): CB 29.000 29.000 29.428 -0.428 RESID 124 (E): H 8.398 8.398 7.627 0.771 RESID 125 (V): N 112.092 112.092 119.278 -7.186 RESID 125 (V): HA 4.000 4.000 3.592 0.408 RESID 125 (V): CA 63.100 63.100 65.257 -2.157 RESID 125 (V): CB 31.200 31.200 30.926 0.274 RESID 125 (V): H 7.682 7.682 7.531 0.151 RESID 126 (S): N 116.396 116.396 116.454 -0.058 RESID 126 (S): CA 63.300 63.300 61.563 1.737 RESID 126 (S): CB 62.800 62.800 62.602 0.198 RESID 126 (S): H 7.410 7.410 7.661 -0.251 RESID 127 (G): N 107.199 107.199 109.358 -2.159 RESID 127 (G): CA 48.100 48.100 47.698 0.402 RESID 127 (G): H 7.321 7.321 7.932 -0.611 RESID 128 (P): HA 4.310 4.310 4.405 -0.095 RESID 128 (P): CA 64.800 64.800 65.185 -0.385 RESID 128 (P): CB 32.000 32.000 31.435 0.565 RESID 129 (L): N 113.172 113.172 117.156 -3.984 RESID 129 (L): HA 3.900 3.900 4.086 -0.186 RESID 129 (L): CA 57.400 57.400 57.529 -0.129 RESID 129 (L): CB 41.000 41.000 41.717 -0.717 RESID 129 (L): H 6.913 6.913 8.066 -1.153 RESID 130 (E): N 121.331 121.331 117.906 3.425 RESID 130 (E): HA 4.120 4.120 4.213 -0.093 RESID 130 (E): CA 59.300 59.300 58.495 0.805 RESID 130 (E): CB 28.500 28.500 30.117 -1.617 RESID 130 (E): H 8.203 8.203 7.820 0.383 RESID 131 (E): HA 3.970 3.970 4.048 -0.078 RESID 131 (E): CA 58.500 58.500 58.624 -0.124 RESID 131 (E): CB 29.200 29.200 29.222 -0.022 RESID 132 (L): N 115.804 115.804 121.209 -5.405 RESID 132 (L): HA 3.910 3.910 4.428 -0.518 RESID 132 (L): CA 53.100 53.100 54.731 -1.631 RESID 132 (L): CB 41.200 41.200 42.058 -0.858 RESID 132 (L): H 6.977 6.977 7.400 -0.423 RESID 133 (G): N 105.653 105.653 106.626 -0.973 RESID 133 (G): CA 45.100 45.100 44.533 0.567 RESID 133 (G): H 7.484 7.484 8.096 -0.612 RESID 134 (V): CA 62.900 62.900 63.358 -0.458 RESID 134 (V): CB 31.800 31.800 32.022 -0.222 RESID 137 (M): CA 58.100 58.100 55.932 2.168 RESID 138 (T): N 115.359 115.359 114.892 0.467 RESID 138 (T): CA 67.100 67.100 64.820 2.280 RESID 138 (T): H 9.225 9.225 8.315 0.910 RESID 139 (K): N 123.109 123.109 120.345 2.764 RESID 139 (K): HA 4.200 4.200 4.057 0.143 RESID 139 (K): CA 57.900 57.900 59.494 -1.594 RESID 139 (K): CB 31.600 31.600 31.472 0.128 RESID 139 (K): H 8.172 8.172 8.258 -0.086 RESID 140 (T): N 115.472 115.472 113.445 2.027 RESID 140 (T): HA 4.000 4.000 4.192 -0.192 RESID 140 (T): CA 67.000 67.000 65.443 1.557 RESID 140 (T): CB 68.200 68.200 68.235 -0.035 RESID 140 (T): H 8.063 8.063 7.610 0.453 RESID 141 (V): N 121.319 121.319 122.290 -0.971 RESID 141 (V): HA 3.630 3.630 3.787 -0.157 RESID 141 (V): CA 67.200 67.200 66.919 0.281 RESID 141 (V): CB 31.500 31.500 31.244 0.256 RESID 141 (V): H 7.753 7.753 7.518 0.235 RESID 142 (T): N 114.753 114.753 116.412 -1.659 RESID 142 (T): HA 4.380 4.380 4.277 0.103 RESID 142 (T): CA 65.900 65.900 66.247 -0.347 RESID 142 (T): CB 67.800 67.800 68.465 -0.665 RESID 142 (T): H 8.965 8.965 8.361 0.604 RESID 143 (D): N 123.699 123.699 122.459 1.240 RESID 143 (D): HA 4.410 4.410 4.448 -0.038 RESID 143 (D): CA 56.800 56.800 57.043 -0.243 RESID 143 (D): CB 39.000 39.000 40.114 -1.114 RESID 143 (D): H 9.254 9.254 8.386 0.868 RESID 144 (A): N 122.856 122.856 121.708 1.148 RESID 144 (A): HA 4.340 4.340 4.097 0.243 RESID 144 (A): CA 54.700 54.700 54.988 -0.288 RESID 144 (A): CB 19.200 19.200 18.566 0.634 RESID 144 (A): H 7.668 7.668 7.914 -0.246 RESID 145 (A): N 119.307 119.307 119.613 -0.306 RESID 145 (A): HA 4.540 4.540 4.097 0.443 RESID 145 (A): CA 52.700 52.700 54.456 -1.756 RESID 145 (A): CB 18.200 18.200 18.255 -0.055 RESID 145 (A): H 7.718 7.718 7.506 0.212 RESID 146 (E): N 115.837 115.837 118.425 -2.588 RESID 146 (E): HA 4.190 4.190 4.076 0.114 RESID 146 (E): CA 57.300 57.300 58.880 -1.581 RESID 146 (E): CB 29.100 29.100 29.491 -0.391 RESID 146 (E): H 7.491 7.491 7.886 -0.395 RESID 147 (Q): N 115.066 115.066 116.911 -1.845 RESID 147 (Q): HA 4.200 4.200 4.191 0.009 RESID 147 (Q): CA 55.300 55.300 56.429 -1.129 RESID 147 (Q): CB 30.100 30.100 29.246 0.854 RESID 147 (Q): H 7.248 7.248 7.488 -0.240 RESID 148 (H): N 119.398 119.398 119.163 0.235 RESID 148 (H): HA 5.000 5.000 4.675 0.325 RESID 148 (H): CA 52.500 52.500 54.277 -1.777 RESID 148 (H): CB 31.600 31.600 29.248 2.352 RESID 148 (H): H 7.747 7.747 7.543 0.204 RESID 149 (P): HA 4.470 4.470 4.414 0.056 RESID 149 (P): CA 62.300 62.300 63.128 -0.828 RESID 149 (P): CB 32.300 32.300 32.476 -0.176 RESID 150 (T): N 108.042 108.042 117.845 -9.803 RESID 150 (T): HA 4.040 4.040 3.902 0.138 RESID 150 (T): CA 60.700 60.700 63.110 -2.410 RESID 150 (T): CB 68.400 68.400 66.557 1.843 RESID 150 (T): H 7.864 7.864 8.494 -0.630 RESID 151 (T): N 134.400 134.400 115.548 18.852 RESID 151 (T): HA 4.550 4.550 3.764 0.786 RESID 151 (T): CA 60.400 60.400 62.458 -2.058 RESID 151 (T): CB 68.900 68.900 67.265 1.635 RESID 151 (T): H 6.900 6.900 8.392 -1.492 RESID 152 (T): N 108.396 108.396 111.622 -3.226 RESID 152 (T): HA 4.290 4.290 4.696 -0.406 RESID 152 (T): CA 57.700 57.700 59.606 -1.906 RESID 152 (T): CB 71.500 71.500 70.787 0.713 RESID 152 (T): H 7.104 7.104 7.396 -0.292 RESID 153 (A): N 122.816 122.816 123.617 -0.801 RESID 153 (A): HA 3.030 3.030 4.037 -1.007 RESID 153 (A): CA 54.700 54.700 56.309 -1.609 RESID 153 (A): CB 18.800 18.800 18.384 0.416 RESID 153 (A): H 7.580 7.580 9.231 -1.651 RESID 154 (E): N 113.788 113.788 117.430 -3.642 RESID 154 (E): HA 3.740 3.740 4.230 -0.490 RESID 154 (E): CA 59.800 59.800 58.092 1.708 RESID 154 (E): CB 28.300 28.300 29.321 -1.021 RESID 154 (E): H 8.544 8.544 8.819 -0.275 RESID 155 (G): N 108.136 108.136 109.385 -1.249 RESID 155 (G): CA 46.900 46.900 47.029 -0.129 RESID 155 (G): H 7.973 7.973 7.572 0.401 RESID 156 (I): N 119.992 119.992 122.960 -2.968 RESID 156 (I): HA 3.700 3.700 3.731 -0.031 RESID 156 (I): CA 61.400 61.400 65.234 -3.834 RESID 156 (I): CB 34.700 34.700 37.318 -2.618 RESID 156 (I): H 7.688 7.688 8.884 -1.196 RESID 157 (L): N 118.638 118.638 119.361 -0.723 RESID 157 (L): HA 3.890 3.890 3.929 -0.039 RESID 157 (L): CA 58.100 58.100 58.310 -0.210 RESID 157 (L): CB 40.700 40.700 41.444 -0.744 RESID 157 (L): H 8.535 8.535 7.849 0.686 RESID 158 (E): N 119.400 119.400 119.525 -0.125 RESID 158 (E): HA 3.960 3.960 4.046 -0.087 RESID 158 (E): CA 58.200 58.200 59.164 -0.964 RESID 158 (E): CB 27.100 27.100 29.830 -2.730 RESID 158 (E): H 7.606 7.606 7.597 0.009 RESID 159 (I): N 122.226 122.226 120.250 1.976 RESID 159 (I): HA 3.470 3.470 3.639 -0.169 RESID 159 (I): CA 66.000 66.000 64.355 1.645 RESID 159 (I): CB 38.500 38.500 37.740 0.760 RESID 159 (I): H 8.285 8.285 8.591 -0.306 RESID 160 (A): N 121.722 121.722 122.510 -0.788 RESID 160 (A): HA 3.900 3.900 3.995 -0.095 RESID 160 (A): CA 55.000 55.000 55.223 -0.223 RESID 160 (A): CB 17.900 17.900 17.890 0.010 RESID 160 (A): H 9.171 9.171 8.267 0.904 RESID 161 (K): N 117.720 117.720 118.283 -0.563 RESID 161 (K): HA 3.870 3.870 3.982 -0.112 RESID 161 (K): CA 59.500 59.500 59.599 -0.099 RESID 161 (K): CB 31.600 31.600 32.314 -0.714 RESID 161 (K): H 7.661 7.661 7.490 0.171 RESID 162 (I): N 122.241 122.241 119.894 2.347 RESID 162 (I): HA 3.710 3.710 3.744 -0.034 RESID 162 (I): CA 65.100 65.100 64.592 0.508 RESID 162 (I): CB 38.100 38.100 38.129 -0.029 RESID 162 (I): H 7.587 7.587 7.505 0.082 RESID 163 (M): N 120.758 120.758 118.122 2.636 RESID 163 (M): HA 3.790 3.790 4.031 -0.241 RESID 163 (M): CA 60.200 60.200 59.077 1.123 RESID 163 (M): CB 32.200 32.200 32.594 -0.394 RESID 163 (M): H 8.581 8.581 7.646 0.935 RESID 164 (K): N 118.723 118.723 119.535 -0.812 RESID 164 (K): HA 3.750 3.750 3.919 -0.169 RESID 164 (K): CA 60.300 60.300 59.909 0.391 RESID 164 (K): CB 31.800 31.800 32.354 -0.554 RESID 164 (K): H 9.221 9.221 8.668 0.553 RESID 165 (T): N 115.639 115.639 115.516 0.123 RESID 165 (T): HA 4.270 4.270 3.970 0.300 RESID 165 (T): CA 66.400 66.400 66.855 -0.455 RESID 165 (T): CB 68.200 68.200 68.325 -0.125 RESID 165 (T): H 8.336 8.336 7.689 0.647 RESID 166 (K): N 121.525 121.525 122.411 -0.886 RESID 166 (K): HA 4.170 4.170 4.054 0.116 RESID 166 (K): CA 58.800 58.800 59.698 -0.898 RESID 166 (K): CB 30.600 30.600 32.055 -1.455 RESID 166 (K): H 7.357 7.357 7.533 -0.176 RESID 167 (L): N 117.600 117.600 119.436 -1.836 RESID 167 (L): HA 3.890 3.890 4.047 -0.157 RESID 167 (L): CA 58.100 58.100 58.590 -0.490 RESID 167 (L): CB 42.000 42.000 41.567 0.433 RESID 167 (L): H 8.090 8.090 7.597 0.493 RESID 168 (Q): N 117.484 117.484 118.442 -0.958 RESID 168 (Q): HA 4.110 4.110 4.123 -0.013 RESID 168 (Q): CA 58.300 58.300 58.560 -0.260 RESID 168 (Q): CB 27.600 27.600 28.630 -1.030 RESID 168 (Q): H 8.793 8.793 8.075 0.718 RESID 169 (R): N 121.344 121.344 120.550 0.794 RESID 169 (R): HA 4.230 4.230 3.930 0.300 RESID 169 (R): CA 59.400 59.400 60.175 -0.775 RESID 169 (R): CB 29.100 29.100 30.300 -1.200 RESID 169 (R): H 8.051 8.051 8.558 -0.507 RESID 170 (V): N 120.397 120.397 118.769 1.628 RESID 170 (V): HA 3.760 3.760 3.678 0.082 RESID 170 (V): CA 66.300 66.300 66.986 -0.686 RESID 170 (V): CB 31.600 31.600 31.022 0.578 RESID 170 (V): H 7.911 7.911 8.300 -0.389 RESID 171 (H): N 122.970 122.970 119.719 3.251 RESID 171 (H): HA 4.010 4.010 4.260 -0.250 RESID 171 (H): CA 60.300 60.300 60.383 -0.083 RESID 171 (H): CB 29.600 29.600 30.089 -0.489 RESID 171 (H): H 9.281 9.281 7.820 1.461 RESID 172 (T): N 115.729 115.729 115.952 -0.223 RESID 172 (T): HA 4.360 4.360 4.019 0.341 RESID 172 (T): CA 67.100 67.100 66.668 0.432 RESID 172 (T): CB 68.600 68.600 68.685 -0.085 RESID 172 (T): H 8.977 8.977 8.490 0.487 RESID 173 (K): N 119.978 119.978 121.947 -1.969 RESID 173 (K): HA 4.200 4.200 4.058 0.142 RESID 173 (K): CA 59.500 59.500 58.884 0.616 RESID 173 (K): CB 32.100 32.100 32.391 -0.291 RESID 173 (K): H 7.959 7.959 8.224 -0.265 RESID 174 (N): N 116.606 116.606 119.254 -2.648 RESID 174 (N): HA 4.450 4.450 4.381 0.069 RESID 174 (N): CA 57.500 57.500 55.930 1.570 RESID 174 (N): CB 40.000 40.000 38.633 1.367 RESID 174 (N): H 7.640 7.640 8.280 -0.640 RESID 175 (Y): N 122.163 122.163 121.343 0.820 RESID 175 (Y): HA 4.030 4.030 4.035 -0.005 RESID 175 (Y): CA 61.100 61.100 61.279 -0.179 RESID 175 (Y): CB 38.000 38.000 38.113 -0.113 RESID 175 (Y): H 9.079 9.079 8.327 0.752 RESID 176 (C): N 116.655 116.655 117.525 -0.870 RESID 176 (C): HA 4.740 4.740 4.296 0.444 RESID 176 (C): CA 58.800 58.800 61.551 -2.751 RESID 176 (C): CB 39.300 39.300 25.966 13.334 RESID 176 (C): H 8.799 8.799 7.573 1.226 RESID 177 (A): N 120.661 120.661 121.588 -0.927 RESID 177 (A): HA 4.080 4.080 4.232 -0.152 RESID 177 (A): CA 54.500 54.500 54.567 -0.067 RESID 177 (A): CB 18.800 18.800 18.329 0.471 RESID 177 (A): H 7.337 7.337 8.208 -0.871 RESID 178 (L): N 120.820 120.820 119.283 1.537 RESID 178 (L): HA 3.850 3.850 3.912 -0.062 RESID 178 (L): CA 57.500 57.500 57.488 0.012 RESID 178 (L): CB 41.700 41.700 40.698 1.002 RESID 178 (L): H 8.075 8.075 7.163 0.912 RESID 179 (E): N 117.503 117.503 115.511 1.992 RESID 179 (E): HA 3.510 3.510 3.807 -0.297 RESID 179 (E): CA 57.900 57.900 56.697 1.203 RESID 179 (E): CB 26.400 26.400 28.278 -1.878 RESID 179 (E): H 8.066 8.066 7.114 0.952 RESID 180 (K): N 118.823 118.823 121.421 -2.598 RESID 180 (K): HA 4.270 4.270 4.134 0.136 RESID 180 (K): CA 57.300 57.300 59.109 -1.810 RESID 180 (K): CB 32.000 32.000 32.306 -0.306 RESID 180 (K): H 7.424 7.424 7.288 0.136 RESID 181 (K): N 118.403 118.403 117.637 0.766 RESID 181 (K): HA 3.990 3.990 3.944 0.046 RESID 181 (K): CA 57.900 57.900 59.001 -1.101 RESID 181 (K): CB 31.600 31.600 32.125 -0.525 RESID 181 (K): H 7.381 7.381 7.533 -0.152 RESID 182 (K): N 116.472 116.472 117.243 -0.771 RESID 182 (K): HA 4.030 4.030 4.045 -0.015 RESID 182 (K): CA 57.900 57.900 58.025 -0.125 RESID 182 (K): CB 32.700 32.700 32.827 -0.126 RESID 182 (K): H 7.374 7.374 7.508 -0.134 RESID 183 (N): N 114.082 114.082 112.768 1.314 RESID 183 (N): HA 5.050 5.050 5.025 0.025 RESID 183 (N): CA 49.700 49.700 51.531 -1.831 RESID 183 (N): CB 39.100 39.100 40.154 -1.054 RESID 183 (N): H 7.643 7.643 7.497 0.146 RESID 184 (P): HA 4.600 4.600 4.538 0.062 RESID 184 (P): CA 64.100 64.100 64.706 -0.606 RESID 184 (P): CB 31.900 31.900 32.165 -0.265 RESID 185 (N): N 114.209 114.209 115.415 -1.206 RESID 185 (N): HA 4.820 4.820 4.607 0.213 RESID 185 (N): CA 52.600 52.600 52.092 0.508 RESID 185 (N): CB 38.300 38.300 36.857 1.443 RESID 185 (N): H 7.866 7.866 8.289 -0.423 RESID 186 (F): N 122.429 122.429 122.809 -0.380 RESID 186 (F): HA 4.350 4.350 4.366 -0.016 RESID 186 (F): CA 58.800 58.800 59.250 -0.450 RESID 186 (F): CB 39.600 39.600 39.215 0.385 RESID 186 (F): H 8.035 8.035 7.604 0.431 RESID 187 (T): N 120.308 120.308 120.772 -0.464 RESID 187 (T): HA 4.110 4.110 4.097 0.013 RESID 187 (T): CA 59.700 59.700 60.860 -1.160 RESID 187 (T): CB 70.400 70.400 69.843 0.557 RESID 187 (T): H 7.687 7.687 7.683 0.004 RESID 188 (D): N 122.010 122.010 122.884 -0.874 RESID 188 (D): HA 4.380 4.380 4.576 -0.196 RESID 188 (D): CA 54.000 54.000 53.208 0.792 RESID 188 (D): CB 45.000 45.000 42.659 2.341 RESID 188 (D): H 7.732 7.732 8.387 -0.655 RESID 189 (E): N 127.772 127.772 120.283 7.489 RESID 189 (E): HA 4.000 4.000 4.074 -0.074 RESID 189 (E): CA 58.900 58.900 58.531 0.369 RESID 189 (E): CB 28.900 28.900 30.020 -1.120 RESID 189 (E): H 9.002 9.002 8.553 0.449 RESID 190 (K): N 117.753 117.753 118.118 -0.365 RESID 190 (K): HA 4.230 4.230 4.132 0.098 RESID 190 (K): CA 57.600 57.600 57.200 0.400 RESID 190 (K): CB 31.900 31.900 32.454 -0.554 RESID 190 (K): H 9.144 9.144 8.323 0.821 RESID 191 (C): N 115.894 115.894 118.675 -2.781 RESID 191 (C): HA 4.970 4.970 4.472 0.498 RESID 191 (C): CA 52.800 52.800 58.144 -5.344 RESID 191 (C): CB 38.300 38.300 27.435 10.865 RESID 191 (C): H 7.999 7.999 7.752 0.247 RESID 192 (K): N 121.894 121.894 127.216 -5.322 RESID 192 (K): HA 4.290 4.290 4.114 0.176 RESID 192 (K): CA 56.600 56.600 57.081 -0.481 RESID 192 (K): CB 32.600 32.600 33.312 -0.712 RESID 192 (K): H 7.718 7.718 8.358 -0.640 RESID 193 (N): N 118.976 118.976 121.987 -3.011 RESID 193 (N): HA 4.790 4.790 4.610 0.180 RESID 193 (N): CA 53.000 53.000 53.733 -0.734 RESID 193 (N): CB 38.500 38.500 38.489 0.011 RESID 193 (N): H 8.497 8.497 8.507 -0.010 N HA C CA CB H RESID 31 (K): -1.649 0.069 ----- -0.569 1.268 1.295 RESID 32 (G): -2.929 ----- ----- 1.059 ----- 0.410 RESID 33 (E): 4.451 -0.053 ----- -0.645 -0.609 0.198 RESID 34 (T): -0.572 0.200 ----- 0.528 0.061 -0.529 RESID 35 (K): -1.840 -0.563 ----- 0.220 -0.563 -0.826 RESID 36 (I): 1.339 -0.399 ----- 1.040 0.353 -0.325 RESID 37 (I): -3.628 0.093 ----- -1.036 1.433 -0.303 RESID 38 (L): -1.497 0.185 ----- -0.375 -1.489 0.326 RESID 39 (E): -0.644 0.023 ----- 0.034 -1.320 1.090 RESID 40 (R): 1.344 0.192 ----- -1.256 -0.800 -0.818 RESID 41 (S): -0.061 -0.096 ----- 0.529 0.056 0.155 RESID 42 (A): -0.332 -0.447 ----- -0.186 -1.096 0.892 RESID 43 (K): 2.250 -0.023 ----- -1.157 -0.883 0.048 RESID 44 (D): -1.456 -0.060 ----- -0.029 -1.080 0.514 RESID 45 (I): -1.480 0.140 ----- -0.244 0.021 -0.101 RESID 46 (T): 2.735 0.218 ----- 0.158 -1.132 -0.308 RESID 47 (D): 0.502 -0.033 ----- 0.217 -0.847 0.675 RESID 48 (E): 2.264 0.086 ----- -0.364 -0.362 0.089 RESID 49 (I): 1.105 -0.173 ----- 1.933 -0.002 1.185 RESID 50 (N): -0.202 0.120 ----- -0.143 -0.819 0.442 RESID 51 (K): 2.068 0.085 ----- -0.235 -0.618 0.638 RESID 52 (I): 1.979 -0.154 ----- 2.533 1.781 0.880 RESID 53 (K): -2.194 0.709 ----- 0.464 0.259 0.786 RESID 54 (K): 2.890 0.265 ----- -0.743 -0.501 -0.463 RESID 55 (D): 1.484 -0.067 ----- -0.171 -0.445 0.408 RESID 56 (A): 1.104 -0.726 ----- -0.220 -1.396 0.735 RESID 57 (A): 0.908 0.241 ----- 0.356 -1.021 -0.279 RESID 58 (D): -0.345 -0.014 ----- -0.053 -0.947 0.125 RESID 59 (N): 0.056 0.039 ----- 0.092 0.793 -0.203 RESID 60 (N): -1.174 -0.062 ----- 0.131 -0.526 0.136 RESID 61 (V): 1.174 -0.375 ----- 0.867 -1.665 0.452 RESID 62 (N): 3.015 -0.058 ----- -1.530 0.555 -0.373 RESID 63 (F): -0.917 ----- ----- -0.360 -0.844 0.548 RESID 64 (A): 0.129 0.425 ----- -0.579 -0.176 -0.270 RESID 65 (A): -2.508 0.101 ----- -0.904 0.153 0.597 RESID 66 (F): -0.373 0.048 ----- 0.152 -0.016 -0.505 RESID 67 (T): 1.108 0.080 ----- -0.422 -1.589 -0.079 RESID 68 (D): 0.032 0.386 ----- -0.567 0.883 -0.236 RESID 69 (S): -0.695 -0.103 ----- 0.922 -0.736 -0.027 RESID 70 (E): 0.410 0.224 ----- -1.837 -0.513 -0.271 RESID 71 (T): 2.007 -0.011 ----- 0.262 -0.934 0.522 RESID 72 (G): 3.436 ----- ----- -0.580 ----- -0.131 RESID 73 (S): 0.732 0.091 ----- -0.740 0.116 0.697 RESID 75 (V): -2.749 -0.098 ----- 0.360 -0.645 -0.179 RESID 76 (S): -3.355 -0.391 ----- 0.831 -0.530 -0.039 RESID 77 (E): 1.526 0.216 ----- -1.553 -0.131 -0.409 RESID 78 (N): 2.256 0.024 ----- -0.412 0.778 0.220 RESID 79 (S): ----- ----- ----- -2.156 -1.036 ----- RESID 80 (F): -0.490 -0.049 ----- 0.369 -0.625 -0.106 RESID 81 (I): 0.946 0.136 ----- -0.086 0.142 0.038 RESID 82 (L): -1.425 0.332 ----- -0.193 1.394 -0.154 RESID 83 (E): -2.942 -0.168 ----- -0.239 -0.586 -0.587 RESID 84 (A): 1.354 -0.216 ----- 0.339 0.291 0.553 RESID 85 (K): -1.667 0.013 ----- 1.409 -0.354 0.819 RESID 86 (V): 2.729 -0.328 ----- 1.288 -0.211 0.566 RESID 87 (R): 2.953 -0.023 ----- 0.693 1.773 1.312 RESID 88 (A): -1.305 -0.200 ----- -0.449 0.012 1.095 RESID 89 (T): -9.665 0.252 ----- -1.159 -0.472 -0.073 RESID 90 (T): 0.842 0.272 ----- -0.412 -0.367 -0.346 RESID 91 (V): 0.184 0.188 ----- -0.628 0.186 0.251 RESID 92 (A): 2.827 0.250 ----- -0.595 1.388 0.273 RESID 93 (E): 1.089 -0.191 ----- 0.569 -0.818 0.041 RESID 94 (K): -0.664 0.074 ----- -0.040 -0.805 0.007 RESID 95 (F): 1.893 0.446 ----- -2.389 -0.227 -0.279 RESID 96 (V): 0.014 -0.484 ----- 0.222 -0.959 0.019 RESID 97 (T): 1.342 0.338 ----- -1.016 -0.473 0.026 RESID 98 (A): 1.920 0.127 ----- 0.192 -1.192 -0.558 RESID 99 (I): 1.368 -0.085 ----- -1.488 -2.769 0.080 RESID 100 (E): 0.946 -0.260 ----- 0.501 -0.085 0.616 RESID 101 (G): 0.558 ----- ----- 1.465 ----- 1.094 RESID 102 (E): -2.092 0.347 ----- -1.224 -0.822 -0.465 RESID 103 (A): 2.075 -0.097 ----- 2.278 -1.767 1.640 RESID 104 (T): -4.876 0.261 ----- 3.229 -1.150 -0.220 RESID 105 (K): 3.392 -0.290 ----- 3.240 -0.809 -0.538 RESID 106 (L): -4.072 0.404 ----- -2.294 0.163 -0.690 RESID 107 (K): 3.473 0.053 ----- 1.593 0.641 -0.724 RESID 108 (K): -3.097 0.333 ----- -1.344 0.161 1.073 RESID 109 (T): -4.936 -0.080 ----- 0.899 2.876 -0.083 RESID 110 (G): 1.527 ----- ----- -1.432 ----- 1.256 RESID 111 (S): 3.109 0.396 ----- -0.770 0.966 0.728 RESID 112 (S): -4.003 ----- ----- -0.241 -0.687 0.278 RESID 113 (G): ----- ----- ----- 0.760 ----- ----- RESID 114 (E): -1.023 -0.252 ----- -0.776 -0.733 -0.938 RESID 115 (F): 2.537 0.181 ----- 1.718 -1.038 -0.948 RESID 116 (S): -0.887 0.735 ----- 1.210 0.132 1.707 RESID 117 (A): -1.681 0.046 ----- 0.108 -0.728 -0.849 RESID 118 (M): 0.828 -0.248 ----- 0.217 -1.145 0.115 RESID 119 (Y): -0.279 0.183 ----- -0.609 -1.049 0.204 RESID 120 (N): -1.336 -0.227 ----- 0.447 -0.728 0.862 RESID 121 (M): -1.183 0.142 ----- 1.730 1.333 -0.390 RESID 122 (M): -0.299 0.231 ----- 1.899 1.066 -0.042 RESID 123 (L): 0.472 0.131 ----- -0.473 0.533 0.210 RESID 124 (E): 1.781 -0.042 ----- -0.020 -0.428 0.771 RESID 125 (V): -7.186 0.408 ----- -2.157 0.274 0.151 RESID 126 (S): -0.058 ----- ----- 1.737 0.198 -0.251 RESID 127 (G): -2.159 ----- ----- 0.402 ----- -0.611 RESID 128 (P): ----- -0.095 ----- -0.385 0.565 ----- RESID 129 (L): -3.984 -0.186 ----- -0.129 -0.717 -1.153 RESID 130 (E): 3.425 -0.093 ----- 0.805 -1.617 0.383 RESID 131 (E): ----- -0.078 ----- -0.124 -0.022 ----- RESID 132 (L): -5.405 -0.518 ----- -1.631 -0.858 -0.423 RESID 133 (G): -0.973 ----- ----- 0.567 ----- -0.612 RESID 134 (V): ----- ----- ----- -0.458 -0.222 ----- RESID 137 (M): ----- ----- ----- 2.168 ----- ----- RESID 138 (T): 0.467 ----- ----- 2.280 ----- 0.910 RESID 139 (K): 2.764 0.143 ----- -1.594 0.128 -0.086 RESID 140 (T): 2.027 -0.192 ----- 1.557 -0.035 0.453 RESID 141 (V): -0.971 -0.157 ----- 0.281 0.256 0.235 RESID 142 (T): -1.659 0.103 ----- -0.347 -0.665 0.604 RESID 143 (D): 1.240 -0.038 ----- -0.243 -1.114 0.868 RESID 144 (A): 1.148 0.243 ----- -0.288 0.634 -0.246 RESID 145 (A): -0.306 0.443 ----- -1.756 -0.055 0.212 RESID 146 (E): -2.588 0.114 ----- -1.581 -0.391 -0.395 RESID 147 (Q): -1.845 0.009 ----- -1.129 0.854 -0.240 RESID 148 (H): 0.235 0.325 ----- -1.777 2.352 0.204 RESID 149 (P): ----- 0.056 ----- -0.828 -0.176 ----- RESID 150 (T): -9.803 0.138 ----- -2.410 1.843 -0.630 RESID 151 (T): 18.852 0.786 ----- -2.058 1.635 -1.492 RESID 152 (T): -3.226 -0.406 ----- -1.906 0.713 -0.292 RESID 153 (A): -0.801 -1.007 ----- -1.609 0.416 -1.651 RESID 154 (E): -3.642 -0.490 ----- 1.708 -1.021 -0.275 RESID 155 (G): -1.249 ----- ----- -0.129 ----- 0.401 RESID 156 (I): -2.968 -0.031 ----- -3.834 -2.618 -1.196 RESID 157 (L): -0.723 -0.039 ----- -0.210 -0.744 0.686 RESID 158 (E): -0.125 -0.087 ----- -0.964 -2.730 0.009 RESID 159 (I): 1.976 -0.169 ----- 1.645 0.760 -0.306 RESID 160 (A): -0.788 -0.095 ----- -0.223 0.010 0.904 RESID 161 (K): -0.563 -0.112 ----- -0.099 -0.714 0.171 RESID 162 (I): 2.347 -0.034 ----- 0.508 -0.029 0.082 RESID 163 (M): 2.636 -0.241 ----- 1.123 -0.394 0.935 RESID 164 (K): -0.812 -0.169 ----- 0.391 -0.554 0.553 RESID 165 (T): 0.123 0.300 ----- -0.455 -0.125 0.647 RESID 166 (K): -0.886 0.116 ----- -0.898 -1.455 -0.176 RESID 167 (L): -1.836 -0.157 ----- -0.490 0.433 0.493 RESID 168 (Q): -0.958 -0.013 ----- -0.260 -1.030 0.718 RESID 169 (R): 0.794 0.300 ----- -0.775 -1.200 -0.507 RESID 170 (V): 1.628 0.082 ----- -0.686 0.578 -0.389 RESID 171 (H): 3.251 -0.250 ----- -0.083 -0.489 1.461 RESID 172 (T): -0.223 0.341 ----- 0.432 -0.085 0.487 RESID 173 (K): -1.969 0.142 ----- 0.616 -0.291 -0.265 RESID 174 (N): -2.648 0.069 ----- 1.570 1.367 -0.640 RESID 175 (Y): 0.820 -0.005 ----- -0.179 -0.113 0.752 RESID 176 (C): -0.870 0.444 ----- -2.751 13.334 1.226 RESID 177 (A): -0.927 -0.152 ----- -0.067 0.471 -0.871 RESID 178 (L): 1.537 -0.062 ----- 0.012 1.002 0.912 RESID 179 (E): 1.992 -0.297 ----- 1.203 -1.878 0.952 RESID 180 (K): -2.598 0.136 ----- -1.810 -0.306 0.136 RESID 181 (K): 0.766 0.046 ----- -1.101 -0.525 -0.152 RESID 182 (K): -0.771 -0.015 ----- -0.125 -0.126 -0.134 RESID 183 (N): 1.314 0.025 ----- -1.831 -1.054 0.146 RESID 184 (P): ----- 0.062 ----- -0.606 -0.265 ----- RESID 185 (N): -1.206 0.213 ----- 0.508 1.443 -0.423 RESID 186 (F): -0.380 -0.016 ----- -0.450 0.385 0.431 RESID 187 (T): -0.464 0.013 ----- -1.160 0.557 0.004 RESID 188 (D): -0.874 -0.196 ----- 0.792 2.341 -0.655 RESID 189 (E): 7.489 -0.074 ----- 0.369 -1.120 0.449 RESID 190 (K): -0.365 0.098 ----- 0.400 -0.554 0.821 RESID 191 (C): -2.781 0.498 ----- -5.344 10.865 0.247 RESID 192 (K): -5.322 0.176 ----- -0.481 -0.712 -0.640 RESID 193 (N): -3.011 0.180 ----- -0.734 0.011 -0.010 DATA CS_STAT_INFO N RMS: 2.881 ppm Count: 153 Average Difference: 0.128 +/- 2.888 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 159 Average Difference: -0.037 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.227 ppm Count: 161 Average Difference: 0.161 +/- 1.220 ppm DATA CS_STAT_INFO CB RMS: 1.700 ppm Count: 151 Average Difference: 0.045 +/- 1.705 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 153 Average Difference: -0.119 +/- 0.623 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 30 (L): N 118.365 118.365 120.583 -2.218 RESID 30 (L): HA 4.360 4.360 4.026 0.334 RESID 30 (L): CA 54.400 54.400 55.288 -0.888 RESID 30 (L): CB 43.200 43.200 42.737 0.463 RESID 30 (L): H 8.544 8.544 8.023 0.521 RESID 31 (K): N 119.962 119.962 119.680 0.282 RESID 31 (K): HA 4.660 4.660 4.497 0.163 RESID 31 (K): CA 54.500 54.500 55.296 -0.796 RESID 31 (K): CB 35.700 35.700 34.954 0.746 RESID 31 (K): H 9.499 9.499 8.212 1.287 RESID 32 (G): N 107.471 107.471 110.825 -3.354 RESID 32 (G): CA 45.900 45.900 44.735 1.165 RESID 32 (G): H 8.548 8.548 8.224 0.324 RESID 33 (E): N 124.823 124.823 119.483 5.340 RESID 33 (E): HA 4.010 4.010 4.059 -0.049 RESID 33 (E): CA 58.400 58.400 59.016 -0.616 RESID 33 (E): CB 28.800 28.800 29.571 -0.771 RESID 33 (E): H 9.049 9.049 8.820 0.229 RESID 34 (T): N 116.008 116.008 115.682 0.326 RESID 34 (T): HA 4.150 4.150 3.946 0.204 RESID 34 (T): CA 66.200 66.200 66.177 0.023 RESID 34 (T): CB 68.500 68.500 68.311 0.189 RESID 34 (T): H 7.772 7.772 8.486 -0.714 RESID 35 (K): N 119.081 119.081 120.872 -1.791 RESID 35 (K): HA 3.650 3.650 4.210 -0.560 RESID 35 (K): CA 59.400 59.400 59.039 0.361 RESID 35 (K): CB 32.300 32.300 32.749 -0.449 RESID 35 (K): H 6.838 6.838 7.660 -0.822 RESID 36 (I): N 116.476 116.476 115.569 0.907 RESID 36 (I): HA 3.740 3.740 4.127 -0.387 RESID 36 (I): CA 63.800 63.800 62.838 0.962 RESID 36 (I): CB 38.100 38.100 37.824 0.276 RESID 36 (I): H 7.020 7.020 7.349 -0.329 RESID 37 (I): N 119.272 119.272 122.667 -3.395 RESID 37 (I): HA 3.690 3.690 3.606 0.084 RESID 37 (I): CA 64.500 64.500 65.455 -0.955 RESID 37 (I): CB 39.400 39.400 38.005 1.395 RESID 37 (I): H 8.507 8.507 8.833 -0.326 RESID 38 (L): N 118.624 118.624 119.699 -1.075 RESID 38 (L): HA 4.270 4.270 4.132 0.138 RESID 38 (L): CA 57.600 57.600 58.227 -0.627 RESID 38 (L): CB 40.100 40.100 40.660 -0.560 RESID 38 (L): H 8.363 8.363 8.054 0.309 RESID 39 (E): N 118.123 118.123 118.992 -0.869 RESID 39 (E): HA 4.000 4.000 3.943 0.057 RESID 39 (E): CA 59.900 59.900 59.778 0.122 RESID 39 (E): CB 28.000 28.000 29.318 -1.318 RESID 39 (E): H 8.663 8.663 7.667 0.996 RESID 40 (R): N 120.230 120.230 118.983 1.247 RESID 40 (R): HA 4.190 4.190 4.118 0.072 RESID 40 (R): CA 58.500 58.500 58.373 0.126 RESID 40 (R): CB 29.500 29.500 29.602 -0.102 RESID 40 (R): H 7.977 7.977 8.673 -0.696 RESID 41 (S): N 114.690 114.690 115.617 -0.927 RESID 41 (S): HA 4.210 4.210 4.452 -0.242 RESID 41 (S): CA 61.900 61.900 61.490 0.410 RESID 41 (S): CB 63.000 63.000 63.026 -0.026 RESID 41 (S): H 7.975 7.975 7.710 0.265 RESID 42 (A): N 124.202 124.202 123.357 0.845 RESID 42 (A): HA 3.670 3.670 4.021 -0.351 RESID 42 (A): CA 54.700 54.700 54.177 0.523 RESID 42 (A): CB 17.200 17.200 18.227 -1.027 RESID 42 (A): H 8.578 8.578 7.899 0.679 RESID 43 (K): N 121.324 121.324 120.017 1.307 RESID 43 (K): HA 4.060 4.060 4.011 0.049 RESID 43 (K): CA 58.400 58.400 59.566 -1.166 RESID 43 (K): CB 31.300 31.300 32.457 -1.157 RESID 43 (K): H 7.958 7.958 8.048 -0.090 RESID 44 (D): N 118.176 118.176 117.851 0.325 RESID 44 (D): HA 4.390 4.390 4.387 0.003 RESID 44 (D): CA 57.200 57.200 56.865 0.335 RESID 44 (D): CB 39.300 39.300 39.897 -0.597 RESID 44 (D): H 8.111 8.111 7.749 0.362 RESID 45 (I): N 117.643 117.643 120.536 -2.893 RESID 45 (I): HA 3.820 3.820 3.642 0.178 RESID 45 (I): CA 64.700 64.700 64.671 0.028 RESID 45 (I): CB 37.600 37.600 37.517 0.083 RESID 45 (I): H 7.417 7.417 7.271 0.146 RESID 46 (T): N 116.310 116.310 113.086 3.224 RESID 46 (T): HA 4.160 4.160 3.913 0.247 RESID 46 (T): CA 66.200 66.200 66.241 -0.041 RESID 46 (T): CB 67.500 67.500 68.381 -0.881 RESID 46 (T): H 7.702 7.702 7.850 -0.148 RESID 47 (D): N 121.550 121.550 121.247 0.303 RESID 47 (D): HA 4.460 4.460 4.457 0.003 RESID 47 (D): CA 57.000 57.000 56.457 0.543 RESID 47 (D): CB 39.400 39.400 40.767 -1.367 RESID 47 (D): H 9.154 9.154 8.003 1.151 RESID 48 (E): N 122.105 122.105 119.981 2.124 RESID 48 (E): HA 4.270 4.270 4.118 0.152 RESID 48 (E): CA 58.500 58.500 59.157 -0.657 RESID 48 (E): CB 29.000 29.000 29.316 -0.316 RESID 48 (E): H 7.812 7.812 7.915 -0.103 RESID 49 (I): N 119.770 119.770 118.482 1.288 RESID 49 (I): HA 3.580 3.580 3.812 -0.232 RESID 49 (I): CA 65.700 65.700 63.657 2.043 RESID 49 (I): CB 36.900 36.900 36.838 0.062 RESID 49 (I): H 8.655 8.655 7.474 1.181 RESID 50 (N): N 118.094 118.094 118.743 -0.649 RESID 50 (N): HA 4.460 4.460 4.377 0.083 RESID 50 (N): CA 55.900 55.900 56.093 -0.193 RESID 50 (N): CB 37.000 37.000 37.842 -0.842 RESID 50 (N): H 8.399 8.399 7.874 0.525 RESID 51 (K): N 122.985 122.985 119.938 3.047 RESID 51 (K): HA 4.100 4.100 4.052 0.048 RESID 51 (K): CA 59.500 59.500 59.738 -0.238 RESID 51 (K): CB 31.700 31.700 32.332 -0.632 RESID 51 (K): H 7.949 7.949 7.587 0.362 RESID 52 (I): N 121.342 121.342 119.495 1.847 RESID 52 (I): HA 3.790 3.790 3.984 -0.194 RESID 52 (I): CA 65.800 65.800 63.457 2.343 RESID 52 (I): CB 38.500 38.500 36.850 1.650 RESID 52 (I): H 8.584 8.584 7.437 1.147 RESID 53 (K): N 118.268 118.268 120.593 -2.325 RESID 53 (K): HA 3.920 3.920 3.607 0.313 RESID 53 (K): CA 60.400 60.400 59.626 0.774 RESID 53 (K): CB 32.100 32.100 31.645 0.455 RESID 53 (K): H 8.548 8.548 7.764 0.784 RESID 54 (K): N 122.485 122.485 118.647 3.838 RESID 54 (K): HA 4.160 4.160 3.961 0.199 RESID 54 (K): CA 58.900 58.900 60.066 -1.166 RESID 54 (K): CB 31.800 31.800 32.187 -0.387 RESID 54 (K): H 7.855 7.855 7.685 0.170 RESID 55 (D): N 120.775 120.775 120.113 0.662 RESID 55 (D): HA 4.340 4.340 4.423 -0.083 RESID 55 (D): CA 56.900 56.900 57.048 -0.148 RESID 55 (D): CB 39.900 39.900 40.794 -0.894 RESID 55 (D): H 8.813 8.813 7.803 1.010 RESID 56 (A): N 123.205 123.205 121.651 1.554 RESID 56 (A): HA 3.520 3.520 4.287 -0.767 RESID 56 (A): CA 55.100 55.100 55.282 -0.182 RESID 56 (A): CB 17.100 17.100 18.686 -1.585 RESID 56 (A): H 9.101 9.101 8.644 0.457 RESID 57 (A): N 121.461 121.461 120.872 0.589 RESID 57 (A): HA 4.240 4.240 3.945 0.295 RESID 57 (A): CA 54.800 54.800 54.791 0.009 RESID 57 (A): CB 17.300 17.300 18.467 -1.167 RESID 57 (A): H 7.770 7.770 8.161 -0.391 RESID 58 (D): N 119.548 119.548 118.395 1.153 RESID 58 (D): HA 4.390 4.390 4.413 -0.023 RESID 58 (D): CA 56.400 56.400 56.390 0.010 RESID 58 (D): CB 39.800 39.800 40.460 -0.660 RESID 58 (D): H 8.443 8.443 8.369 0.074 RESID 59 (N): N 115.622 115.622 114.925 0.697 RESID 59 (N): HA 4.650 4.650 4.609 0.041 RESID 59 (N): CA 53.000 53.000 52.973 0.027 RESID 59 (N): CB 39.200 39.200 38.498 0.702 RESID 59 (N): H 7.500 7.500 7.776 -0.276 RESID 60 (N): N 116.019 116.019 117.805 -1.786 RESID 60 (N): HA 4.330 4.330 4.347 -0.017 RESID 60 (N): CA 54.300 54.300 54.148 0.152 RESID 60 (N): CB 36.700 36.700 36.996 -0.296 RESID 60 (N): H 7.930 7.930 7.776 0.154 RESID 61 (V): N 119.072 119.072 119.042 0.030 RESID 61 (V): HA 3.960 3.960 4.249 -0.289 RESID 61 (V): CA 61.500 61.500 60.480 1.020 RESID 61 (V): CB 32.600 32.600 34.908 -2.308 RESID 61 (V): H 8.245 8.245 7.724 0.521 RESID 62 (N): N 125.564 125.564 122.655 2.909 RESID 62 (N): HA 4.640 4.640 4.703 -0.063 RESID 62 (N): CA 52.100 52.100 53.641 -1.541 RESID 62 (N): CB 38.600 38.600 38.179 0.421 RESID 62 (N): H 8.524 8.524 8.705 -0.181 RESID 63 (F): N 125.711 125.711 126.942 -1.231 RESID 63 (F): CA 60.700 60.700 61.043 -0.343 RESID 63 (F): CB 38.300 38.300 39.145 -0.845 RESID 63 (F): H 8.904 8.904 8.249 0.655 RESID 64 (A): N 121.816 121.816 121.934 -0.118 RESID 64 (A): HA 4.200 4.200 3.865 0.335 RESID 64 (A): CA 53.800 53.800 54.590 -0.790 RESID 64 (A): CB 17.700 17.700 17.956 -0.256 RESID 64 (A): H 8.492 8.492 8.661 -0.169 RESID 65 (A): N 118.873 118.873 120.660 -1.787 RESID 65 (A): HA 4.180 4.180 4.151 0.029 RESID 65 (A): CA 53.400 53.400 54.057 -0.657 RESID 65 (A): CB 18.500 18.500 18.140 0.360 RESID 65 (A): H 7.984 7.984 7.422 0.562 RESID 66 (F): N 115.587 115.587 117.792 -2.205 RESID 66 (F): HA 4.060 4.060 3.950 0.110 RESID 66 (F): CA 60.700 60.700 60.295 0.404 RESID 66 (F): CB 38.500 38.500 38.086 0.414 RESID 66 (F): H 7.795 7.795 8.399 -0.604 RESID 67 (T): N 109.477 109.477 109.667 -0.190 RESID 67 (T): HA 4.330 4.330 4.091 0.239 RESID 67 (T): CA 61.900 61.900 64.362 -2.462 RESID 67 (T): CB 69.000 69.000 69.685 -0.685 RESID 67 (T): H 7.563 7.563 7.665 -0.102 RESID 68 (D): N 122.883 122.883 121.438 1.445 RESID 68 (D): HA 4.650 4.650 4.180 0.470 RESID 68 (D): CA 54.600 54.600 54.953 -0.353 RESID 68 (D): CB 40.900 40.900 38.946 1.954 RESID 68 (D): H 7.969 7.969 7.833 0.136 RESID 69 (S): N 115.778 115.778 114.778 1.000 RESID 69 (S): HA 4.410 4.410 4.349 0.061 RESID 69 (S): CA 58.500 58.500 59.000 -0.500 RESID 69 (S): CB 63.400 63.400 64.309 -0.909 RESID 69 (S): H 8.277 8.277 7.750 0.527 RESID 70 (E): N 122.040 122.040 124.063 -2.023 RESID 70 (E): HA 4.360 4.360 3.942 0.418 RESID 70 (E): CA 56.600 56.600 60.152 -3.552 RESID 70 (E): CB 29.300 29.300 29.427 -0.127 RESID 70 (E): H 8.464 8.464 9.008 -0.544 RESID 71 (T): N 113.162 113.162 109.966 3.196 RESID 71 (T): HA 4.320 4.320 4.179 0.141 RESID 71 (T): CA 61.900 61.900 63.974 -2.074 RESID 71 (T): CB 69.200 69.200 68.788 0.412 RESID 71 (T): H 8.060 8.060 7.879 0.181 RESID 72 (G): N 111.140 111.140 109.214 1.926 RESID 72 (G): CA 45.200 45.200 45.019 0.181 RESID 72 (G): H 8.412 8.412 7.788 0.624 RESID 73 (S): N 115.757 115.757 113.670 2.087 RESID 73 (S): HA 4.410 4.410 4.121 0.289 RESID 73 (S): CA 58.400 58.400 59.576 -1.176 RESID 73 (S): CB 63.400 63.400 61.107 2.293 RESID 73 (S): H 8.237 8.237 8.474 -0.237 RESID 75 (V): N 118.866 118.866 114.812 4.054 RESID 75 (V): HA 4.150 4.150 3.662 0.488 RESID 75 (V): CA 61.900 61.900 63.756 -1.856 RESID 75 (V): CB 32.600 32.600 31.901 0.699 RESID 75 (V): H 7.997 7.997 7.740 0.257 RESID 76 (S): N 117.059 117.059 115.504 1.555 RESID 76 (S): HA 4.280 4.280 4.543 -0.263 RESID 76 (S): CA 58.600 58.600 58.636 -0.036 RESID 76 (S): CB 63.400 63.400 64.950 -1.550 RESID 76 (S): H 8.183 8.183 8.351 -0.168 RESID 77 (E): N 121.924 121.924 121.774 0.150 RESID 77 (E): HA 4.320 4.320 4.012 0.308 RESID 77 (E): CA 55.900 55.900 57.581 -1.681 RESID 77 (E): CB 29.700 29.700 29.038 0.662 RESID 77 (E): H 8.302 8.302 8.603 -0.301 RESID 78 (N): N 120.401 120.401 116.652 3.749 RESID 78 (N): HA 4.760 4.760 4.424 0.336 RESID 78 (N): CA 52.900 52.900 54.090 -1.190 RESID 78 (N): CB 39.100 39.100 38.350 0.750 RESID 78 (N): H 8.308 8.308 8.458 -0.150 RESID 79 (S): CA 58.300 58.300 58.977 -0.677 RESID 79 (S): CB 62.300 62.300 63.659 -1.359 RESID 80 (F): N 121.812 121.812 124.438 -2.626 RESID 80 (F): HA 4.220 4.220 4.264 -0.044 RESID 80 (F): CA 61.200 61.200 60.664 0.536 RESID 80 (F): CB 38.200 38.200 38.907 -0.707 RESID 80 (F): H 8.280 8.280 8.184 0.096 RESID 81 (I): N 119.199 119.199 117.389 1.810 RESID 81 (I): HA 3.230 3.230 3.038 0.192 RESID 81 (I): CA 63.600 63.600 64.138 -0.538 RESID 81 (I): CB 36.700 36.700 36.633 0.067 RESID 81 (I): H 7.483 7.483 8.259 -0.776 RESID 82 (L): N 117.108 117.108 118.127 -1.019 RESID 82 (L): HA 4.120 4.120 3.785 0.335 RESID 82 (L): CA 57.600 57.600 57.427 0.173 RESID 82 (L): CB 42.700 42.700 41.282 1.418 RESID 82 (L): H 7.464 7.464 7.506 -0.042 RESID 83 (E): N 117.300 117.300 119.591 -2.291 RESID 83 (E): HA 3.670 3.670 3.911 -0.241 RESID 83 (E): CA 58.900 58.900 59.224 -0.324 RESID 83 (E): CB 29.100 29.100 29.742 -0.642 RESID 83 (E): H 8.093 8.093 8.663 -0.570 RESID 84 (A): N 122.149 122.149 121.315 0.834 RESID 84 (A): HA 3.850 3.850 3.834 0.016 RESID 84 (A): CA 55.000 55.000 55.164 -0.164 RESID 84 (A): CB 18.400 18.400 17.912 0.488 RESID 84 (A): H 8.431 8.431 7.880 0.551 RESID 85 (K): N 116.458 116.458 117.161 -0.703 RESID 85 (K): HA 3.960 3.960 3.802 0.158 RESID 85 (K): CA 60.700 60.700 59.252 1.448 RESID 85 (K): CB 31.800 31.800 31.955 -0.155 RESID 85 (K): H 8.122 8.122 7.165 0.957 RESID 86 (V): N 122.206 122.206 119.485 2.721 RESID 86 (V): HA 3.340 3.340 3.686 -0.346 RESID 86 (V): CA 67.600 67.600 66.010 1.590 RESID 86 (V): CB 31.400 31.400 31.454 -0.054 RESID 86 (V): H 8.116 8.116 7.438 0.678 RESID 87 (R): N 122.354 122.354 118.947 3.407 RESID 87 (R): HA 4.030 4.030 3.976 0.054 RESID 87 (R): CA 59.400 59.400 59.574 -0.174 RESID 87 (R): CB 30.800 30.800 29.843 0.957 RESID 87 (R): H 8.768 8.768 7.857 0.911 RESID 88 (A): N 119.659 119.659 119.634 0.025 RESID 88 (A): HA 3.900 3.900 4.272 -0.372 RESID 88 (A): CA 54.800 54.800 54.885 -0.085 RESID 88 (A): CB 18.200 18.200 18.262 -0.062 RESID 88 (A): H 8.789 8.789 7.381 1.408 RESID 89 (T): N 105.646 105.646 116.025 -10.379 RESID 89 (T): HA 4.310 4.310 4.060 0.250 RESID 89 (T): CA 65.600 65.600 66.566 -0.966 RESID 89 (T): CB 67.900 67.900 68.431 -0.531 RESID 89 (T): H 8.063 8.063 7.433 0.630 RESID 90 (T): N 120.262 120.262 115.397 4.865 RESID 90 (T): HA 4.370 4.370 3.965 0.405 RESID 90 (T): CA 67.000 67.000 65.814 1.186 RESID 90 (T): CB 68.200 68.200 68.675 -0.475 RESID 90 (T): H 8.021 8.021 7.975 0.046 RESID 91 (V): N 119.100 119.100 119.143 -0.043 RESID 91 (V): HA 4.020 4.020 3.715 0.305 RESID 91 (V): CA 65.300 65.300 65.352 -0.052 RESID 91 (V): CB 30.900 30.900 30.367 0.533 RESID 91 (V): H 7.653 7.653 7.727 -0.074 RESID 92 (A): N 124.800 124.800 122.514 2.286 RESID 92 (A): HA 4.300 4.300 4.017 0.283 RESID 92 (A): CA 54.600 54.600 55.236 -0.636 RESID 92 (A): CB 19.500 19.500 18.162 1.338 RESID 92 (A): H 8.189 8.189 7.656 0.533 RESID 93 (E): N 120.300 120.300 118.948 1.352 RESID 93 (E): HA 3.780 3.780 3.955 -0.175 RESID 93 (E): CA 60.200 60.200 59.545 0.655 RESID 93 (E): CB 28.700 28.700 29.540 -0.840 RESID 93 (E): H 8.710 8.710 8.601 0.109 RESID 94 (K): N 119.247 119.247 119.349 -0.102 RESID 94 (K): HA 4.100 4.100 4.017 0.083 RESID 94 (K): CA 59.500 59.500 59.435 0.065 RESID 94 (K): CB 31.500 31.500 32.342 -0.841 RESID 94 (K): H 7.575 7.575 7.832 -0.257 RESID 95 (F): N 121.711 121.711 121.112 0.599 RESID 95 (F): HA 4.610 4.610 4.189 0.421 RESID 95 (F): CA 59.700 59.700 61.829 -2.129 RESID 95 (F): CB 39.000 39.000 39.046 -0.046 RESID 95 (F): H 7.467 7.467 8.026 -0.559 RESID 96 (V): N 119.674 119.674 118.788 0.886 RESID 96 (V): HA 3.130 3.130 3.602 -0.472 RESID 96 (V): CA 66.900 66.900 66.677 0.223 RESID 96 (V): CB 31.000 31.000 31.398 -0.398 RESID 96 (V): H 8.186 8.186 8.075 0.111 RESID 97 (T): N 117.086 117.086 115.736 1.350 RESID 97 (T): HA 4.300 4.300 3.956 0.344 RESID 97 (T): CA 65.600 65.600 66.636 -1.036 RESID 97 (T): CB 68.300 68.300 68.753 -0.453 RESID 97 (T): H 8.470 8.470 8.055 0.415 RESID 98 (A): N 126.429 126.429 124.378 2.051 RESID 98 (A): HA 4.170 4.170 3.930 0.240 RESID 98 (A): CA 55.100 55.100 54.937 0.163 RESID 98 (A): CB 16.700 16.700 18.010 -1.310 RESID 98 (A): H 7.842 7.842 8.425 -0.583 RESID 99 (I): N 121.241 121.241 118.606 2.635 RESID 99 (I): HA 3.480 3.480 3.475 0.005 RESID 99 (I): CA 64.000 64.000 65.282 -1.282 RESID 99 (I): CB 35.200 35.200 37.754 -2.554 RESID 99 (I): H 7.937 7.937 7.916 0.021 RESID 100 (E): N 118.069 118.069 118.646 -0.577 RESID 100 (E): HA 3.720 3.720 3.969 -0.249 RESID 100 (E): CA 59.000 59.000 58.837 0.163 RESID 100 (E): CB 29.300 29.300 29.170 0.130 RESID 100 (E): H 8.458 8.458 7.919 0.539 RESID 101 (G): N 107.210 107.210 107.684 -0.474 RESID 101 (G): CA 46.900 46.900 45.696 1.204 RESID 101 (G): H 8.411 8.411 7.408 1.003 RESID 102 (E): N 121.134 121.134 122.648 -1.514 RESID 102 (E): HA 4.180 4.180 3.767 0.413 RESID 102 (E): CA 57.800 57.800 58.629 -0.829 RESID 102 (E): CB 28.700 28.700 29.376 -0.676 RESID 102 (E): H 8.344 8.344 8.898 -0.554 RESID 103 (A): N 121.862 121.862 119.533 2.329 RESID 103 (A): HA 4.050 4.050 3.825 0.225 RESID 103 (A): CA 56.000 56.000 54.577 1.423 RESID 103 (A): CB 16.500 16.500 18.486 -1.986 RESID 103 (A): H 9.325 9.325 7.556 1.769 RESID 104 (T): N 110.782 110.782 111.717 -0.935 RESID 104 (T): HA 4.330 4.330 3.780 0.550 RESID 104 (T): CA 67.000 67.000 64.854 2.146 RESID 104 (T): CB 68.100 68.100 67.251 0.849 RESID 104 (T): H 7.796 7.796 8.126 -0.330 RESID 105 (K): N 123.041 123.041 120.676 2.365 RESID 105 (K): HA 4.050 4.050 4.379 -0.329 RESID 105 (K): CA 59.200 59.200 57.073 2.127 RESID 105 (K): CB 32.200 32.200 33.363 -1.163 RESID 105 (K): H 7.728 7.728 8.309 -0.581 RESID 106 (L): N 117.015 117.015 117.837 -0.822 RESID 106 (L): HA 4.510 4.510 4.696 -0.186 RESID 106 (L): CA 54.200 54.200 56.055 -1.855 RESID 106 (L): CB 42.300 42.300 43.019 -0.719 RESID 106 (L): H 7.768 7.768 7.773 -0.005 RESID 107 (K): N 122.173 122.173 119.381 2.792 RESID 107 (K): HA 3.920 3.920 3.951 -0.031 RESID 107 (K): CA 60.900 60.900 59.377 1.523 RESID 107 (K): CB 32.500 32.500 32.255 0.245 RESID 107 (K): H 7.452 7.452 8.287 -0.835 RESID 108 (K): N 114.243 114.243 114.436 -0.193 RESID 108 (K): HA 4.600 4.600 4.262 0.338 RESID 108 (K): CA 56.800 56.800 56.980 -0.180 RESID 108 (K): CB 32.800 32.800 33.342 -0.542 RESID 108 (K): H 8.735 8.735 7.353 1.382 RESID 109 (T): N 106.918 106.918 107.395 -0.477 RESID 109 (T): HA 4.410 4.410 4.234 0.176 RESID 109 (T): CA 61.500 61.500 58.674 2.826 RESID 109 (T): CB 69.700 69.700 68.252 1.447 RESID 109 (T): H 7.530 7.530 7.304 0.226 RESID 110 (G): N 111.753 111.753 112.216 -0.463 RESID 110 (G): CA 45.200 45.200 46.604 -1.404 RESID 110 (G): H 9.066 9.066 7.933 1.133 RESID 111 (S): N 118.638 118.638 114.986 3.652 RESID 111 (S): HA 4.930 4.930 4.489 0.441 RESID 111 (S): CA 56.600 56.600 57.801 -1.202 RESID 111 (S): CB 66.400 66.400 65.082 1.318 RESID 111 (S): H 8.709 8.709 7.801 0.908 RESID 112 (S): N 116.928 116.928 117.041 -0.113 RESID 112 (S): CA 61.200 61.200 60.930 0.270 RESID 112 (S): CB 62.500 62.500 62.709 -0.209 RESID 112 (S): H 9.082 9.082 8.814 0.268 RESID 113 (G): CA 46.300 46.300 46.097 0.203 RESID 114 (E): N 122.746 122.746 122.214 0.532 RESID 114 (E): HA 3.750 3.750 4.057 -0.307 RESID 114 (E): CA 59.000 59.000 58.774 0.226 RESID 114 (E): CB 28.900 28.900 29.511 -0.611 RESID 114 (E): H 7.628 7.628 7.851 -0.223 RESID 115 (F): N 118.328 118.328 117.539 0.789 RESID 115 (F): HA 4.420 4.420 4.222 0.198 RESID 115 (F): CA 61.500 61.500 61.810 -0.310 RESID 115 (F): CB 36.900 36.900 38.972 -2.072 RESID 115 (F): H 7.102 7.102 7.897 -0.795 RESID 116 (S): N 115.349 115.349 112.619 2.730 RESID 116 (S): HA 4.510 4.510 4.505 0.005 RESID 116 (S): CA 61.700 61.700 60.007 1.694 RESID 116 (S): CB 62.800 62.800 63.482 -0.682 RESID 116 (S): H 8.940 8.940 7.821 1.119 RESID 117 (A): N 122.730 122.730 125.308 -2.578 RESID 117 (A): HA 4.270 4.270 4.088 0.182 RESID 117 (A): CA 54.800 54.800 54.971 -0.171 RESID 117 (A): CB 17.400 17.400 18.177 -0.777 RESID 117 (A): H 7.501 7.501 8.074 -0.573 RESID 118 (M): N 118.754 118.754 116.870 1.884 RESID 118 (M): HA 3.950 3.950 4.216 -0.266 RESID 118 (M): CA 60.300 60.300 59.144 1.156 RESID 118 (M): CB 31.500 31.500 32.553 -1.052 RESID 118 (M): H 7.812 7.812 7.696 0.116 RESID 119 (Y): N 119.385 119.385 118.700 0.685 RESID 119 (Y): HA 4.350 4.350 4.377 -0.027 RESID 119 (Y): CA 61.300 61.300 60.084 1.216 RESID 119 (Y): CB 37.200 37.200 38.259 -1.059 RESID 119 (Y): H 8.213 8.213 7.631 0.582 RESID 120 (N): N 116.665 116.665 119.447 -2.782 RESID 120 (N): HA 4.150 4.150 4.021 0.129 RESID 120 (N): CA 56.200 56.200 55.919 0.281 RESID 120 (N): CB 37.500 37.500 38.130 -0.630 RESID 120 (N): H 8.592 8.592 8.427 0.165 RESID 121 (M): N 118.788 118.788 118.043 0.745 RESID 121 (M): HA 4.250 4.250 4.130 0.120 RESID 121 (M): CA 59.500 59.500 57.676 1.824 RESID 121 (M): CB 33.800 33.800 31.442 2.358 RESID 121 (M): H 7.900 7.900 7.511 0.389 RESID 122 (M): N 118.670 118.670 119.809 -1.139 RESID 122 (M): HA 3.950 3.950 4.008 -0.058 RESID 122 (M): CA 60.300 60.300 58.980 1.319 RESID 122 (M): CB 33.400 33.400 32.466 0.934 RESID 122 (M): H 7.813 7.813 7.578 0.235 RESID 123 (L): N 118.865 118.865 119.466 -0.601 RESID 123 (L): HA 3.910 3.910 3.911 -0.001 RESID 123 (L): CA 57.500 57.500 57.952 -0.452 RESID 123 (L): CB 41.500 41.500 41.561 -0.061 RESID 123 (L): H 7.941 7.941 7.340 0.601 RESID 124 (E): N 121.088 121.088 117.611 3.477 RESID 124 (E): HA 3.950 3.950 4.036 -0.086 RESID 124 (E): CA 59.300 59.300 58.774 0.526 RESID 124 (E): CB 29.000 29.000 29.737 -0.737 RESID 124 (E): H 8.398 8.398 7.466 0.932 RESID 125 (V): N 112.092 112.092 119.970 -7.878 RESID 125 (V): HA 4.000 4.000 3.662 0.338 RESID 125 (V): CA 63.100 63.100 65.702 -2.602 RESID 125 (V): CB 31.200 31.200 31.159 0.042 RESID 125 (V): H 7.682 7.682 8.646 -0.964 RESID 126 (S): N 116.396 116.396 116.332 0.064 RESID 126 (S): CA 63.300 63.300 61.799 1.501 RESID 126 (S): CB 62.800 62.800 61.864 0.937 RESID 126 (S): H 7.410 7.410 7.904 -0.494 RESID 127 (G): N 107.199 107.199 110.410 -3.211 RESID 127 (G): CA 48.100 48.100 46.928 1.171 RESID 127 (G): H 7.321 7.321 7.781 -0.460 RESID 128 (P): HA 4.310 4.310 4.184 0.126 RESID 128 (P): CA 64.800 64.800 65.669 -0.869 RESID 128 (P): CB 32.000 32.000 31.468 0.531 RESID 129 (L): N 113.172 113.172 117.479 -4.307 RESID 129 (L): HA 3.900 3.900 3.999 -0.099 RESID 129 (L): CA 57.400 57.400 58.643 -1.243 RESID 129 (L): CB 41.000 41.000 41.761 -0.762 RESID 129 (L): H 6.913 6.913 8.362 -1.449 RESID 130 (E): N 121.331 121.331 118.691 2.640 RESID 130 (E): HA 4.120 4.120 4.213 -0.093 RESID 130 (E): CA 59.300 59.300 59.014 0.286 RESID 130 (E): CB 28.500 28.500 29.445 -0.945 RESID 130 (E): H 8.203 8.203 7.668 0.535 RESID 131 (E): HA 3.970 3.970 4.073 -0.103 RESID 131 (E): CA 58.500 58.500 58.898 -0.398 RESID 131 (E): CB 29.200 29.200 29.562 -0.362 RESID 132 (L): N 115.804 115.804 117.806 -2.002 RESID 132 (L): HA 3.910 3.910 4.320 -0.410 RESID 132 (L): CA 53.100 53.100 56.642 -3.542 RESID 132 (L): CB 41.200 41.200 42.881 -1.681 RESID 132 (L): H 6.977 6.977 7.790 -0.813 RESID 133 (G): N 105.653 105.653 104.189 1.464 RESID 133 (G): CA 45.100 45.100 44.715 0.385 RESID 133 (G): H 7.484 7.484 7.578 -0.094 RESID 134 (V): CA 62.900 62.900 62.477 0.423 RESID 134 (V): CB 31.800 31.800 29.605 2.195 RESID 137 (M): CA 58.100 58.100 55.523 2.577 RESID 138 (T): N 115.359 115.359 114.812 0.547 RESID 138 (T): CA 67.100 67.100 65.291 1.808 RESID 138 (T): H 9.225 9.225 8.544 0.681 RESID 139 (K): N 123.109 123.109 120.406 2.703 RESID 139 (K): HA 4.200 4.200 4.247 -0.047 RESID 139 (K): CA 57.900 57.900 59.314 -1.414 RESID 139 (K): CB 31.600 31.600 32.154 -0.554 RESID 139 (K): H 8.172 8.172 8.404 -0.232 RESID 140 (T): N 115.472 115.472 117.333 -1.861 RESID 140 (T): HA 4.000 4.000 4.109 -0.109 RESID 140 (T): CA 67.000 67.000 66.379 0.620 RESID 140 (T): CB 68.200 68.200 68.364 -0.164 RESID 140 (T): H 8.063 8.063 7.305 0.758 RESID 141 (V): N 121.319 121.319 120.931 0.388 RESID 141 (V): HA 3.630 3.630 3.752 -0.122 RESID 141 (V): CA 67.200 67.200 66.680 0.520 RESID 141 (V): CB 31.500 31.500 31.184 0.316 RESID 141 (V): H 7.753 7.753 7.647 0.106 RESID 142 (T): N 114.753 114.753 116.910 -2.157 RESID 142 (T): HA 4.380 4.380 4.089 0.291 RESID 142 (T): CA 65.900 65.900 66.820 -0.920 RESID 142 (T): CB 67.800 67.800 68.343 -0.543 RESID 142 (T): H 8.965 8.965 7.786 1.179 RESID 143 (D): N 123.699 123.699 121.429 2.270 RESID 143 (D): HA 4.410 4.410 4.400 0.010 RESID 143 (D): CA 56.800 56.800 57.140 -0.340 RESID 143 (D): CB 39.000 39.000 40.853 -1.853 RESID 143 (D): H 9.254 9.254 8.119 1.135 RESID 144 (A): N 122.856 122.856 121.301 1.555 RESID 144 (A): HA 4.340 4.340 4.133 0.207 RESID 144 (A): CA 54.700 54.700 55.074 -0.374 RESID 144 (A): CB 19.200 19.200 18.582 0.618 RESID 144 (A): H 7.668 7.668 7.519 0.149 RESID 145 (A): N 119.307 119.307 120.099 -0.792 RESID 145 (A): HA 4.540 4.540 4.138 0.402 RESID 145 (A): CA 52.700 52.700 54.794 -2.094 RESID 145 (A): CB 18.200 18.200 18.376 -0.176 RESID 145 (A): H 7.718 7.718 7.509 0.209 RESID 146 (E): N 115.837 115.837 117.588 -1.751 RESID 146 (E): HA 4.190 4.190 3.981 0.209 RESID 146 (E): CA 57.300 57.300 58.800 -1.500 RESID 146 (E): CB 29.100 29.100 29.383 -0.283 RESID 146 (E): H 7.491 7.491 7.690 -0.199 RESID 147 (Q): N 115.066 115.066 117.171 -2.105 RESID 147 (Q): HA 4.200 4.200 4.170 0.030 RESID 147 (Q): CA 55.300 55.300 56.611 -1.312 RESID 147 (Q): CB 30.100 30.100 29.636 0.464 RESID 147 (Q): H 7.248 7.248 7.395 -0.147 RESID 148 (H): N 119.398 119.398 118.138 1.260 RESID 148 (H): HA 5.000 5.000 4.722 0.278 RESID 148 (H): CA 52.500 52.500 53.881 -1.381 RESID 148 (H): CB 31.600 31.600 29.087 2.513 RESID 148 (H): H 7.747 7.747 7.812 -0.065 RESID 149 (P): HA 4.470 4.470 4.414 0.056 RESID 149 (P): CA 62.300 62.300 63.787 -1.487 RESID 149 (P): CB 32.300 32.300 31.611 0.689 RESID 150 (T): N 108.042 108.042 118.773 -10.731 RESID 150 (T): HA 4.040 4.040 3.751 0.289 RESID 150 (T): CA 60.700 60.700 64.899 -4.199 RESID 150 (T): CB 68.400 68.400 68.510 -0.110 RESID 150 (T): H 7.864 7.864 8.349 -0.485 RESID 151 (T): N 134.400 134.400 110.102 24.298 RESID 151 (T): HA 4.550 4.550 4.508 0.042 RESID 151 (T): CA 60.400 60.400 60.694 -0.294 RESID 151 (T): CB 68.900 68.900 68.946 -0.046 RESID 151 (T): H 6.900 6.900 7.593 -0.693 RESID 152 (T): N 108.396 108.396 115.037 -6.641 RESID 152 (T): HA 4.290 4.290 4.638 -0.348 RESID 152 (T): CA 57.700 57.700 59.331 -1.631 RESID 152 (T): CB 71.500 71.500 70.396 1.104 RESID 152 (T): H 7.104 7.104 7.588 -0.484 RESID 153 (A): N 122.816 122.816 123.357 -0.541 RESID 153 (A): HA 3.030 3.030 4.149 -1.119 RESID 153 (A): CA 54.700 54.700 55.985 -1.285 RESID 153 (A): CB 18.800 18.800 18.043 0.757 RESID 153 (A): H 7.580 7.580 8.485 -0.905 RESID 154 (E): N 113.788 113.788 118.010 -4.222 RESID 154 (E): HA 3.740 3.740 4.243 -0.503 RESID 154 (E): CA 59.800 59.800 58.113 1.687 RESID 154 (E): CB 28.300 28.300 29.220 -0.920 RESID 154 (E): H 8.544 8.544 8.614 -0.070 RESID 155 (G): N 108.136 108.136 109.055 -0.919 RESID 155 (G): CA 46.900 46.900 47.169 -0.269 RESID 155 (G): H 7.973 7.973 7.758 0.215 RESID 156 (I): N 119.992 119.992 122.903 -2.911 RESID 156 (I): HA 3.700 3.700 3.639 0.061 RESID 156 (I): CA 61.400 61.400 65.320 -3.920 RESID 156 (I): CB 34.700 34.700 37.996 -3.296 RESID 156 (I): H 7.688 7.688 8.733 -1.045 RESID 157 (L): N 118.638 118.638 119.340 -0.702 RESID 157 (L): HA 3.890 3.890 3.885 0.005 RESID 157 (L): CA 58.100 58.100 58.229 -0.129 RESID 157 (L): CB 40.700 40.700 41.344 -0.644 RESID 157 (L): H 8.535 8.535 7.669 0.866 RESID 158 (E): N 119.400 119.400 119.175 0.225 RESID 158 (E): HA 3.960 3.960 3.951 0.009 RESID 158 (E): CA 58.200 58.200 59.157 -0.957 RESID 158 (E): CB 27.100 27.100 29.983 -2.884 RESID 158 (E): H 7.606 7.606 7.858 -0.252 RESID 159 (I): N 122.226 122.226 120.313 1.913 RESID 159 (I): HA 3.470 3.470 3.610 -0.140 RESID 159 (I): CA 66.000 66.000 64.415 1.585 RESID 159 (I): CB 38.500 38.500 37.733 0.767 RESID 159 (I): H 8.285 8.285 8.564 -0.279 RESID 160 (A): N 121.722 121.722 122.632 -0.910 RESID 160 (A): HA 3.900 3.900 3.877 0.023 RESID 160 (A): CA 55.000 55.000 55.027 -0.027 RESID 160 (A): CB 17.900 17.900 18.040 -0.140 RESID 160 (A): H 9.171 9.171 8.361 0.810 RESID 161 (K): N 117.720 117.720 118.372 -0.652 RESID 161 (K): HA 3.870 3.870 3.979 -0.109 RESID 161 (K): CA 59.500 59.500 59.642 -0.142 RESID 161 (K): CB 31.600 31.600 32.295 -0.695 RESID 161 (K): H 7.661 7.661 7.505 0.156 RESID 162 (I): N 122.241 122.241 119.478 2.763 RESID 162 (I): HA 3.710 3.710 3.735 -0.025 RESID 162 (I): CA 65.100 65.100 64.533 0.567 RESID 162 (I): CB 38.100 38.100 37.989 0.111 RESID 162 (I): H 7.587 7.587 7.541 0.046 RESID 163 (M): N 120.758 120.758 117.533 3.225 RESID 163 (M): HA 3.790 3.790 4.105 -0.315 RESID 163 (M): CA 60.200 60.200 58.933 1.267 RESID 163 (M): CB 32.200 32.200 32.786 -0.586 RESID 163 (M): H 8.581 8.581 7.550 1.031 RESID 164 (K): N 118.723 118.723 120.428 -1.705 RESID 164 (K): HA 3.750 3.750 4.001 -0.251 RESID 164 (K): CA 60.300 60.300 59.830 0.470 RESID 164 (K): CB 31.800 31.800 32.379 -0.579 RESID 164 (K): H 9.221 9.221 8.659 0.562 RESID 165 (T): N 115.639 115.639 114.113 1.526 RESID 165 (T): HA 4.270 4.270 4.057 0.213 RESID 165 (T): CA 66.400 66.400 65.444 0.956 RESID 165 (T): CB 68.200 68.200 68.755 -0.555 RESID 165 (T): H 8.336 8.336 7.714 0.622 RESID 166 (K): N 121.525 121.525 119.961 1.564 RESID 166 (K): HA 4.170 4.170 4.246 -0.076 RESID 166 (K): CA 58.800 58.800 58.084 0.716 RESID 166 (K): CB 30.600 30.600 32.142 -1.542 RESID 166 (K): H 7.357 7.357 7.661 -0.304 RESID 167 (L): N 117.600 117.600 120.206 -2.606 RESID 167 (L): HA 3.890 3.890 4.035 -0.145 RESID 167 (L): CA 58.100 58.100 58.259 -0.159 RESID 167 (L): CB 42.000 42.000 41.739 0.261 RESID 167 (L): H 8.090 8.090 7.446 0.644 RESID 168 (Q): N 117.484 117.484 114.720 2.764 RESID 168 (Q): HA 4.110 4.110 4.242 -0.132 RESID 168 (Q): CA 58.300 58.300 57.622 0.678 RESID 168 (Q): CB 27.600 27.600 28.805 -1.205 RESID 168 (Q): H 8.793 8.793 7.652 1.141 RESID 169 (R): N 121.344 121.344 121.217 0.127 RESID 169 (R): HA 4.230 4.230 4.147 0.083 RESID 169 (R): CA 59.400 59.400 59.613 -0.213 RESID 169 (R): CB 29.100 29.100 30.791 -1.691 RESID 169 (R): H 8.051 8.051 7.502 0.549 RESID 170 (V): N 120.397 120.397 116.700 3.697 RESID 170 (V): HA 3.760 3.760 3.795 -0.035 RESID 170 (V): CA 66.300 66.300 66.299 0.001 RESID 170 (V): CB 31.600 31.600 30.889 0.711 RESID 170 (V): H 7.911 7.911 8.115 -0.204 RESID 171 (H): N 122.970 122.970 119.808 3.162 RESID 171 (H): HA 4.010 4.010 4.178 -0.168 RESID 171 (H): CA 60.300 60.300 59.807 0.493 RESID 171 (H): CB 29.600 29.600 30.268 -0.668 RESID 171 (H): H 9.281 9.281 7.728 1.553 RESID 172 (T): N 115.729 115.729 114.918 0.811 RESID 172 (T): HA 4.360 4.360 3.826 0.534 RESID 172 (T): CA 67.100 67.100 66.712 0.388 RESID 172 (T): CB 68.600 68.600 68.412 0.188 RESID 172 (T): H 8.977 8.977 7.797 1.180 RESID 173 (K): N 119.978 119.978 121.686 -1.708 RESID 173 (K): HA 4.200 4.200 3.975 0.225 RESID 173 (K): CA 59.500 59.500 59.386 0.114 RESID 173 (K): CB 32.100 32.100 32.431 -0.331 RESID 173 (K): H 7.959 7.959 7.924 0.035 RESID 174 (N): N 116.606 116.606 118.665 -2.059 RESID 174 (N): HA 4.450 4.450 4.507 -0.057 RESID 174 (N): CA 57.500 57.500 55.674 1.826 RESID 174 (N): CB 40.000 40.000 38.227 1.773 RESID 174 (N): H 7.640 7.640 8.399 -0.759 RESID 175 (Y): N 122.163 122.163 121.515 0.648 RESID 175 (Y): HA 4.030 4.030 4.143 -0.113 RESID 175 (Y): CA 61.100 61.100 61.254 -0.154 RESID 175 (Y): CB 38.000 38.000 37.855 0.145 RESID 175 (Y): H 9.079 9.079 8.454 0.625 RESID 176 (C): N 116.655 116.655 117.158 -0.503 RESID 176 (C): HA 4.740 4.740 4.388 0.352 RESID 176 (C): CA 58.800 58.800 61.034 -2.234 RESID 176 (C): CB 39.300 39.300 26.055 13.245 RESID 176 (C): H 8.799 8.799 7.573 1.226 RESID 177 (A): N 120.661 120.661 121.646 -0.985 RESID 177 (A): HA 4.080 4.080 4.129 -0.049 RESID 177 (A): CA 54.500 54.500 54.098 0.402 RESID 177 (A): CB 18.800 18.800 18.467 0.333 RESID 177 (A): H 7.337 7.337 7.971 -0.634 RESID 178 (L): N 120.820 120.820 120.156 0.664 RESID 178 (L): HA 3.850 3.850 3.802 0.048 RESID 178 (L): CA 57.500 57.500 57.761 -0.261 RESID 178 (L): CB 41.700 41.700 40.380 1.320 RESID 178 (L): H 8.075 8.075 7.183 0.892 RESID 179 (E): N 117.503 117.503 116.157 1.346 RESID 179 (E): HA 3.510 3.510 3.540 -0.030 RESID 179 (E): CA 57.900 57.900 58.189 -0.289 RESID 179 (E): CB 26.400 26.400 27.398 -0.998 RESID 179 (E): H 8.066 8.066 7.141 0.925 RESID 180 (K): N 118.823 118.823 118.392 0.431 RESID 180 (K): HA 4.270 4.270 4.225 0.045 RESID 180 (K): CA 57.300 57.300 58.517 -1.217 RESID 180 (K): CB 32.000 32.000 32.321 -0.321 RESID 180 (K): H 7.424 7.424 7.242 0.182 RESID 181 (K): N 118.403 118.403 117.830 0.573 RESID 181 (K): HA 3.990 3.990 4.062 -0.072 RESID 181 (K): CA 57.900 57.900 58.677 -0.777 RESID 181 (K): CB 31.600 31.600 32.348 -0.748 RESID 181 (K): H 7.381 7.381 7.640 -0.259 RESID 182 (K): N 116.472 116.472 117.472 -1.000 RESID 182 (K): HA 4.030 4.030 4.040 -0.010 RESID 182 (K): CA 57.900 57.900 58.123 -0.223 RESID 182 (K): CB 32.700 32.700 32.924 -0.224 RESID 182 (K): H 7.374 7.374 7.622 -0.248 RESID 183 (N): N 114.082 114.082 111.588 2.494 RESID 183 (N): HA 5.050 5.050 4.988 0.062 RESID 183 (N): CA 49.700 49.700 51.667 -1.967 RESID 183 (N): CB 39.100 39.100 38.177 0.923 RESID 183 (N): H 7.643 7.643 7.601 0.042 RESID 184 (P): HA 4.600 4.600 4.357 0.243 RESID 184 (P): CA 64.100 64.100 64.330 -0.230 RESID 184 (P): CB 31.900 31.900 31.900 -0.000 RESID 185 (N): N 114.209 114.209 115.816 -1.607 RESID 185 (N): HA 4.820 4.820 4.597 0.223 RESID 185 (N): CA 52.600 52.600 53.567 -0.967 RESID 185 (N): CB 38.300 38.300 37.964 0.336 RESID 185 (N): H 7.866 7.866 8.203 -0.337 RESID 186 (F): N 122.429 122.429 123.211 -0.782 RESID 186 (F): HA 4.350 4.350 4.376 -0.026 RESID 186 (F): CA 58.800 58.800 58.989 -0.188 RESID 186 (F): CB 39.600 39.600 39.254 0.346 RESID 186 (F): H 8.035 8.035 7.544 0.491 RESID 187 (T): N 120.308 120.308 118.920 1.388 RESID 187 (T): HA 4.110 4.110 4.160 -0.050 RESID 187 (T): CA 59.700 59.700 60.525 -0.825 RESID 187 (T): CB 70.400 70.400 71.177 -0.777 RESID 187 (T): H 7.687 7.687 7.609 0.078 RESID 188 (D): N 122.010 122.010 120.889 1.121 RESID 188 (D): HA 4.380 4.380 4.555 -0.175 RESID 188 (D): CA 54.000 54.000 53.519 0.481 RESID 188 (D): CB 45.000 45.000 42.508 2.491 RESID 188 (D): H 7.732 7.732 7.874 -0.142 RESID 189 (E): N 127.772 127.772 124.529 3.243 RESID 189 (E): HA 4.000 4.000 4.000 -0.000 RESID 189 (E): CA 58.900 58.900 58.042 0.858 RESID 189 (E): CB 28.900 28.900 29.555 -0.655 RESID 189 (E): H 9.002 9.002 8.726 0.276 RESID 190 (K): N 117.753 117.753 118.475 -0.722 RESID 190 (K): HA 4.230 4.230 4.119 0.111 RESID 190 (K): CA 57.600 57.600 57.379 0.221 RESID 190 (K): CB 31.900 31.900 32.589 -0.689 RESID 190 (K): H 9.144 9.144 8.482 0.662 RESID 191 (C): N 115.894 115.894 118.186 -2.292 RESID 191 (C): HA 4.970 4.970 4.465 0.505 RESID 191 (C): CA 52.800 52.800 58.839 -6.039 RESID 191 (C): CB 38.300 38.300 27.997 10.303 RESID 191 (C): H 7.999 7.999 7.542 0.457 RESID 192 (K): N 121.894 121.894 124.304 -2.410 RESID 192 (K): HA 4.290 4.290 4.330 -0.040 RESID 192 (K): CA 56.600 56.600 56.136 0.464 RESID 192 (K): CB 32.600 32.600 32.849 -0.249 RESID 192 (K): H 7.718 7.718 8.365 -0.647 RESID 193 (N): N 118.976 118.976 121.349 -2.373 RESID 193 (N): HA 4.790 4.790 4.649 0.141 RESID 193 (N): CA 53.000 53.000 53.260 -0.260 RESID 193 (N): CB 38.500 38.500 39.037 -0.537 RESID 193 (N): H 8.497 8.497 8.497 -0.000 N HA C CA CB H RESID 31 (K): 0.282 0.163 ----- -0.796 0.746 1.287 RESID 32 (G): -3.354 ----- ----- 1.165 ----- 0.324 RESID 33 (E): 5.340 -0.049 ----- -0.616 -0.771 0.229 RESID 34 (T): 0.326 0.204 ----- 0.023 0.189 -0.714 RESID 35 (K): -1.791 -0.560 ----- 0.361 -0.449 -0.822 RESID 36 (I): 0.907 -0.387 ----- 0.962 0.276 -0.329 RESID 37 (I): -3.395 0.084 ----- -0.955 1.395 -0.326 RESID 38 (L): -1.075 0.138 ----- -0.627 -0.560 0.309 RESID 39 (E): -0.869 0.057 ----- 0.122 -1.318 0.996 RESID 40 (R): 1.247 0.072 ----- 0.126 -0.102 -0.696 RESID 41 (S): -0.927 -0.242 ----- 0.410 -0.026 0.265 RESID 42 (A): 0.845 -0.351 ----- 0.523 -1.027 0.679 RESID 43 (K): 1.307 0.049 ----- -1.166 -1.157 -0.090 RESID 44 (D): 0.325 0.003 ----- 0.335 -0.597 0.362 RESID 45 (I): -2.893 0.178 ----- 0.028 0.083 0.146 RESID 46 (T): 3.224 0.247 ----- -0.041 -0.881 -0.148 RESID 47 (D): 0.303 0.003 ----- 0.543 -1.367 1.151 RESID 48 (E): 2.124 0.152 ----- -0.657 -0.316 -0.103 RESID 49 (I): 1.288 -0.232 ----- 2.043 0.062 1.181 RESID 50 (N): -0.649 0.083 ----- -0.193 -0.842 0.525 RESID 51 (K): 3.047 0.048 ----- -0.238 -0.632 0.362 RESID 52 (I): 1.847 -0.194 ----- 2.343 1.650 1.147 RESID 53 (K): -2.325 0.313 ----- 0.774 0.455 0.784 RESID 54 (K): 3.838 0.199 ----- -1.166 -0.387 0.170 RESID 55 (D): 0.662 -0.083 ----- -0.148 -0.894 1.010 RESID 56 (A): 1.554 -0.767 ----- -0.182 -1.585 0.457 RESID 57 (A): 0.589 0.295 ----- 0.009 -1.167 -0.391 RESID 58 (D): 1.153 -0.023 ----- 0.010 -0.660 0.074 RESID 59 (N): 0.697 0.041 ----- 0.027 0.702 -0.276 RESID 60 (N): -1.786 -0.017 ----- 0.152 -0.296 0.154 RESID 61 (V): 0.030 -0.289 ----- 1.020 -2.308 0.521 RESID 62 (N): 2.909 -0.063 ----- -1.541 0.421 -0.181 RESID 63 (F): -1.231 ----- ----- -0.343 -0.845 0.655 RESID 64 (A): -0.118 0.335 ----- -0.790 -0.256 -0.169 RESID 65 (A): -1.787 0.029 ----- -0.657 0.360 0.562 RESID 66 (F): -2.205 0.110 ----- 0.404 0.414 -0.604 RESID 67 (T): -0.190 0.239 ----- -2.462 -0.685 -0.102 RESID 68 (D): 1.445 0.470 ----- -0.353 1.954 0.136 RESID 69 (S): 1.000 0.061 ----- -0.500 -0.909 0.527 RESID 70 (E): -2.023 0.418 ----- -3.552 -0.127 -0.544 RESID 71 (T): 3.196 0.141 ----- -2.074 0.412 0.181 RESID 72 (G): 1.926 ----- ----- 0.181 ----- 0.624 RESID 73 (S): 2.087 0.289 ----- -1.176 2.293 -0.237 RESID 75 (V): 4.054 0.488 ----- -1.856 0.699 0.257 RESID 76 (S): 1.555 -0.263 ----- -0.036 -1.550 -0.168 RESID 77 (E): 0.150 0.308 ----- -1.681 0.662 -0.301 RESID 78 (N): 3.749 0.336 ----- -1.190 0.750 -0.150 RESID 79 (S): ----- ----- ----- -0.677 -1.359 ----- RESID 80 (F): -2.626 -0.044 ----- 0.536 -0.707 0.096 RESID 81 (I): 1.810 0.192 ----- -0.538 0.067 -0.776 RESID 82 (L): -1.019 0.335 ----- 0.173 1.418 -0.042 RESID 83 (E): -2.291 -0.241 ----- -0.324 -0.642 -0.570 RESID 84 (A): 0.834 0.016 ----- -0.164 0.488 0.551 RESID 85 (K): -0.703 0.158 ----- 1.448 -0.155 0.957 RESID 86 (V): 2.721 -0.346 ----- 1.590 -0.054 0.678 RESID 87 (R): 3.407 0.054 ----- -0.174 0.957 0.911 RESID 88 (A): 0.025 -0.372 ----- -0.085 -0.062 1.408 RESID 89 (T): -10.379 0.250 ----- -0.966 -0.531 0.630 RESID 90 (T): 4.865 0.405 ----- 1.186 -0.475 0.046 RESID 91 (V): -0.043 0.305 ----- -0.052 0.533 -0.074 RESID 92 (A): 2.286 0.283 ----- -0.636 1.338 0.533 RESID 93 (E): 1.352 -0.175 ----- 0.655 -0.840 0.109 RESID 94 (K): -0.102 0.083 ----- 0.065 -0.841 -0.257 RESID 95 (F): 0.599 0.421 ----- -2.129 -0.046 -0.559 RESID 96 (V): 0.886 -0.472 ----- 0.223 -0.398 0.111 RESID 97 (T): 1.350 0.344 ----- -1.036 -0.453 0.415 RESID 98 (A): 2.051 0.240 ----- 0.163 -1.310 -0.583 RESID 99 (I): 2.635 0.005 ----- -1.282 -2.554 0.021 RESID 100 (E): -0.577 -0.249 ----- 0.163 0.130 0.539 RESID 101 (G): -0.474 ----- ----- 1.204 ----- 1.003 RESID 102 (E): -1.514 0.413 ----- -0.829 -0.676 -0.554 RESID 103 (A): 2.329 0.225 ----- 1.423 -1.986 1.769 RESID 104 (T): -0.935 0.550 ----- 2.146 0.849 -0.330 RESID 105 (K): 2.365 -0.329 ----- 2.127 -1.163 -0.581 RESID 106 (L): -0.822 -0.186 ----- -1.855 -0.719 -0.005 RESID 107 (K): 2.792 -0.031 ----- 1.523 0.245 -0.835 RESID 108 (K): -0.193 0.338 ----- -0.180 -0.542 1.382 RESID 109 (T): -0.477 0.176 ----- 2.826 1.447 0.226 RESID 110 (G): -0.463 ----- ----- -1.404 ----- 1.133 RESID 111 (S): 3.652 0.441 ----- -1.202 1.318 0.908 RESID 112 (S): -0.113 ----- ----- 0.270 -0.209 0.268 RESID 113 (G): ----- ----- ----- 0.203 ----- ----- RESID 114 (E): 0.532 -0.307 ----- 0.226 -0.611 -0.223 RESID 115 (F): 0.789 0.198 ----- -0.310 -2.072 -0.795 RESID 116 (S): 2.730 0.005 ----- 1.694 -0.682 1.119 RESID 117 (A): -2.578 0.182 ----- -0.171 -0.777 -0.573 RESID 118 (M): 1.884 -0.266 ----- 1.156 -1.052 0.116 RESID 119 (Y): 0.685 -0.027 ----- 1.216 -1.059 0.582 RESID 120 (N): -2.782 0.129 ----- 0.281 -0.630 0.165 RESID 121 (M): 0.745 0.120 ----- 1.824 2.358 0.389 RESID 122 (M): -1.139 -0.058 ----- 1.319 0.934 0.235 RESID 123 (L): -0.601 -0.001 ----- -0.452 -0.061 0.601 RESID 124 (E): 3.477 -0.086 ----- 0.526 -0.737 0.932 RESID 125 (V): -7.878 0.338 ----- -2.602 0.042 -0.964 RESID 126 (S): 0.064 ----- ----- 1.501 0.937 -0.494 RESID 127 (G): -3.211 ----- ----- 1.171 ----- -0.460 RESID 128 (P): ----- 0.126 ----- -0.869 0.531 ----- RESID 129 (L): -4.307 -0.099 ----- -1.243 -0.762 -1.449 RESID 130 (E): 2.640 -0.093 ----- 0.286 -0.945 0.535 RESID 131 (E): ----- -0.103 ----- -0.398 -0.362 ----- RESID 132 (L): -2.002 -0.410 ----- -3.542 -1.681 -0.813 RESID 133 (G): 1.464 ----- ----- 0.385 ----- -0.094 RESID 134 (V): ----- ----- ----- 0.423 2.195 ----- RESID 137 (M): ----- ----- ----- 2.577 ----- ----- RESID 138 (T): 0.547 ----- ----- 1.808 ----- 0.681 RESID 139 (K): 2.703 -0.047 ----- -1.414 -0.554 -0.232 RESID 140 (T): -1.861 -0.109 ----- 0.620 -0.164 0.758 RESID 141 (V): 0.388 -0.122 ----- 0.520 0.316 0.106 RESID 142 (T): -2.157 0.291 ----- -0.920 -0.543 1.179 RESID 143 (D): 2.270 0.010 ----- -0.340 -1.853 1.135 RESID 144 (A): 1.555 0.207 ----- -0.374 0.618 0.149 RESID 145 (A): -0.792 0.402 ----- -2.094 -0.176 0.209 RESID 146 (E): -1.751 0.209 ----- -1.500 -0.283 -0.199 RESID 147 (Q): -2.105 0.030 ----- -1.312 0.464 -0.147 RESID 148 (H): 1.260 0.278 ----- -1.381 2.513 -0.065 RESID 149 (P): ----- 0.056 ----- -1.487 0.689 ----- RESID 150 (T): -10.731 0.289 ----- -4.199 -0.110 -0.485 RESID 151 (T): 24.298 0.042 ----- -0.294 -0.046 -0.693 RESID 152 (T): -6.641 -0.348 ----- -1.631 1.104 -0.484 RESID 153 (A): -0.541 -1.119 ----- -1.285 0.757 -0.905 RESID 154 (E): -4.222 -0.503 ----- 1.687 -0.920 -0.070 RESID 155 (G): -0.919 ----- ----- -0.269 ----- 0.215 RESID 156 (I): -2.911 0.061 ----- -3.920 -3.296 -1.045 RESID 157 (L): -0.702 0.005 ----- -0.129 -0.644 0.866 RESID 158 (E): 0.225 0.009 ----- -0.957 -2.884 -0.252 RESID 159 (I): 1.913 -0.140 ----- 1.585 0.767 -0.279 RESID 160 (A): -0.910 0.023 ----- -0.027 -0.140 0.810 RESID 161 (K): -0.652 -0.109 ----- -0.142 -0.695 0.156 RESID 162 (I): 2.763 -0.025 ----- 0.567 0.111 0.046 RESID 163 (M): 3.225 -0.315 ----- 1.267 -0.586 1.031 RESID 164 (K): -1.705 -0.251 ----- 0.470 -0.579 0.562 RESID 165 (T): 1.526 0.213 ----- 0.956 -0.555 0.622 RESID 166 (K): 1.564 -0.076 ----- 0.716 -1.542 -0.304 RESID 167 (L): -2.606 -0.145 ----- -0.159 0.261 0.644 RESID 168 (Q): 2.764 -0.132 ----- 0.678 -1.205 1.141 RESID 169 (R): 0.127 0.083 ----- -0.213 -1.691 0.549 RESID 170 (V): 3.697 -0.035 ----- 0.001 0.711 -0.204 RESID 171 (H): 3.162 -0.168 ----- 0.493 -0.668 1.553 RESID 172 (T): 0.811 0.534 ----- 0.388 0.188 1.180 RESID 173 (K): -1.708 0.225 ----- 0.114 -0.331 0.035 RESID 174 (N): -2.059 -0.057 ----- 1.826 1.773 -0.759 RESID 175 (Y): 0.648 -0.113 ----- -0.154 0.145 0.625 RESID 176 (C): -0.503 0.352 ----- -2.234 13.245 1.226 RESID 177 (A): -0.985 -0.049 ----- 0.402 0.333 -0.634 RESID 178 (L): 0.664 0.048 ----- -0.261 1.320 0.892 RESID 179 (E): 1.346 -0.030 ----- -0.289 -0.998 0.925 RESID 180 (K): 0.431 0.045 ----- -1.217 -0.321 0.182 RESID 181 (K): 0.573 -0.072 ----- -0.777 -0.748 -0.259 RESID 182 (K): -1.000 -0.010 ----- -0.223 -0.224 -0.248 RESID 183 (N): 2.494 0.062 ----- -1.967 0.923 0.042 RESID 184 (P): ----- 0.243 ----- -0.230 -0.000 ----- RESID 185 (N): -1.607 0.223 ----- -0.967 0.336 -0.337 RESID 186 (F): -0.782 -0.026 ----- -0.188 0.346 0.491 RESID 187 (T): 1.388 -0.050 ----- -0.825 -0.777 0.078 RESID 188 (D): 1.121 -0.175 ----- 0.481 2.491 -0.142 RESID 189 (E): 3.243 -0.000 ----- 0.858 -0.655 0.276 RESID 190 (K): -0.722 0.111 ----- 0.221 -0.689 0.662 RESID 191 (C): -2.292 0.505 ----- -6.039 10.303 0.457 RESID 192 (K): -2.410 -0.040 ----- 0.464 -0.249 -0.647 RESID 193 (N): -2.373 0.141 ----- -0.260 -0.537 -0.000 DATA CS_STAT_INFO N RMS: 3.146 ppm Count: 153 Average Difference: -0.242 +/- 3.147 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 159 Average Difference: -0.047 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.295 ppm Count: 161 Average Difference: 0.177 +/- 1.287 ppm DATA CS_STAT_INFO CB RMS: 1.705 ppm Count: 151 Average Difference: 0.027 +/- 1.710 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 153 Average Difference: -0.181 +/- 0.618 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 30 (L): N 118.365 118.365 121.130 -2.765 RESID 30 (L): HA 4.360 4.360 4.077 0.283 RESID 30 (L): CA 54.400 54.400 54.868 -0.468 RESID 30 (L): CB 43.200 43.200 42.854 0.346 RESID 30 (L): H 8.544 8.544 8.086 0.458 RESID 31 (K): N 119.962 119.962 119.434 0.528 RESID 31 (K): HA 4.660 4.660 4.466 0.194 RESID 31 (K): CA 54.500 54.500 55.346 -0.846 RESID 31 (K): CB 35.700 35.700 35.148 0.553 RESID 31 (K): H 9.499 9.499 8.164 1.335 RESID 32 (G): N 107.471 107.471 110.544 -3.073 RESID 32 (G): CA 45.900 45.900 44.760 1.140 RESID 32 (G): H 8.548 8.548 8.210 0.338 RESID 33 (E): N 124.823 124.823 119.426 5.397 RESID 33 (E): HA 4.010 4.010 4.029 -0.019 RESID 33 (E): CA 58.400 58.400 58.953 -0.552 RESID 33 (E): CB 28.800 28.800 29.630 -0.830 RESID 33 (E): H 9.049 9.049 8.812 0.237 RESID 34 (T): N 116.008 116.008 115.505 0.503 RESID 34 (T): HA 4.150 4.150 3.900 0.250 RESID 34 (T): CA 66.200 66.200 65.644 0.556 RESID 34 (T): CB 68.500 68.500 68.401 0.099 RESID 34 (T): H 7.772 7.772 8.516 -0.744 RESID 35 (K): N 119.081 119.081 120.919 -1.838 RESID 35 (K): HA 3.650 3.650 4.183 -0.533 RESID 35 (K): CA 59.400 59.400 59.016 0.384 RESID 35 (K): CB 32.300 32.300 32.877 -0.577 RESID 35 (K): H 6.838 6.838 7.441 -0.603 RESID 36 (I): N 116.476 116.476 116.660 -0.184 RESID 36 (I): HA 3.740 3.740 4.054 -0.314 RESID 36 (I): CA 63.800 63.800 63.172 0.628 RESID 36 (I): CB 38.100 38.100 37.916 0.184 RESID 36 (I): H 7.020 7.020 7.441 -0.421 RESID 37 (I): N 119.272 119.272 122.543 -3.271 RESID 37 (I): HA 3.690 3.690 3.577 0.113 RESID 37 (I): CA 64.500 64.500 65.395 -0.895 RESID 37 (I): CB 39.400 39.400 37.950 1.450 RESID 37 (I): H 8.507 8.507 8.779 -0.272 RESID 38 (L): N 118.624 118.624 119.389 -0.765 RESID 38 (L): HA 4.270 4.270 4.013 0.257 RESID 38 (L): CA 57.600 57.600 58.023 -0.423 RESID 38 (L): CB 40.100 40.100 41.576 -1.476 RESID 38 (L): H 8.363 8.363 7.862 0.501 RESID 39 (E): N 118.123 118.123 118.420 -0.297 RESID 39 (E): HA 4.000 4.000 4.005 -0.005 RESID 39 (E): CA 59.900 59.900 59.648 0.252 RESID 39 (E): CB 28.000 28.000 29.291 -1.291 RESID 39 (E): H 8.663 8.663 8.314 0.349 RESID 40 (R): N 120.230 120.230 118.730 1.500 RESID 40 (R): HA 4.190 4.190 4.062 0.128 RESID 40 (R): CA 58.500 58.500 58.661 -0.161 RESID 40 (R): CB 29.500 29.500 29.790 -0.290 RESID 40 (R): H 7.977 7.977 8.719 -0.742 RESID 41 (S): N 114.690 114.690 115.277 -0.587 RESID 41 (S): HA 4.210 4.210 4.294 -0.084 RESID 41 (S): CA 61.900 61.900 61.740 0.160 RESID 41 (S): CB 63.000 63.000 62.936 0.064 RESID 41 (S): H 7.975 7.975 7.842 0.133 RESID 42 (A): N 124.202 124.202 123.696 0.506 RESID 42 (A): HA 3.670 3.670 4.117 -0.447 RESID 42 (A): CA 54.700 54.700 55.130 -0.430 RESID 42 (A): CB 17.200 17.200 18.266 -1.066 RESID 42 (A): H 8.578 8.578 7.881 0.697 RESID 43 (K): N 121.324 121.324 118.493 2.831 RESID 43 (K): HA 4.060 4.060 3.969 0.091 RESID 43 (K): CA 58.400 58.400 60.108 -1.708 RESID 43 (K): CB 31.300 31.300 32.227 -0.927 RESID 43 (K): H 7.958 7.958 7.865 0.093 RESID 44 (D): N 118.176 118.176 119.760 -1.584 RESID 44 (D): HA 4.390 4.390 4.396 -0.006 RESID 44 (D): CA 57.200 57.200 57.346 -0.146 RESID 44 (D): CB 39.300 39.300 40.173 -0.873 RESID 44 (D): H 8.111 8.111 7.558 0.553 RESID 45 (I): N 117.643 117.643 120.100 -2.457 RESID 45 (I): HA 3.820 3.820 3.782 0.038 RESID 45 (I): CA 64.700 64.700 64.462 0.238 RESID 45 (I): CB 37.600 37.600 37.823 -0.223 RESID 45 (I): H 7.417 7.417 7.513 -0.096 RESID 46 (T): N 116.310 116.310 115.581 0.729 RESID 46 (T): HA 4.160 4.160 3.862 0.298 RESID 46 (T): CA 66.200 66.200 67.417 -1.217 RESID 46 (T): CB 67.500 67.500 68.319 -0.819 RESID 46 (T): H 7.702 7.702 8.209 -0.507 RESID 47 (D): N 121.550 121.550 120.810 0.740 RESID 47 (D): HA 4.460 4.460 4.335 0.125 RESID 47 (D): CA 57.000 57.000 57.357 -0.357 RESID 47 (D): CB 39.400 39.400 41.055 -1.655 RESID 47 (D): H 9.154 9.154 8.379 0.775 RESID 48 (E): N 122.105 122.105 119.981 2.124 RESID 48 (E): HA 4.270 4.270 4.079 0.191 RESID 48 (E): CA 58.500 58.500 59.406 -0.906 RESID 48 (E): CB 29.000 29.000 29.177 -0.177 RESID 48 (E): H 7.812 7.812 7.733 0.079 RESID 49 (I): N 119.770 119.770 118.525 1.245 RESID 49 (I): HA 3.580 3.580 3.707 -0.127 RESID 49 (I): CA 65.700 65.700 63.874 1.826 RESID 49 (I): CB 36.900 36.900 36.578 0.323 RESID 49 (I): H 8.655 8.655 7.347 1.308 RESID 50 (N): N 118.094 118.094 118.443 -0.349 RESID 50 (N): HA 4.460 4.460 4.299 0.161 RESID 50 (N): CA 55.900 55.900 56.597 -0.697 RESID 50 (N): CB 37.000 37.000 38.601 -1.601 RESID 50 (N): H 8.399 8.399 7.719 0.680 RESID 51 (K): N 122.985 122.985 121.153 1.832 RESID 51 (K): HA 4.100 4.100 4.043 0.057 RESID 51 (K): CA 59.500 59.500 59.675 -0.175 RESID 51 (K): CB 31.700 31.700 32.426 -0.726 RESID 51 (K): H 7.949 7.949 7.764 0.185 RESID 52 (I): N 121.342 121.342 118.959 2.383 RESID 52 (I): HA 3.790 3.790 3.963 -0.173 RESID 52 (I): CA 65.800 65.800 63.376 2.424 RESID 52 (I): CB 38.500 38.500 36.620 1.880 RESID 52 (I): H 8.584 8.584 8.015 0.569 RESID 53 (K): N 118.268 118.268 121.000 -2.732 RESID 53 (K): HA 3.920 3.920 3.671 0.249 RESID 53 (K): CA 60.400 60.400 59.628 0.772 RESID 53 (K): CB 32.100 32.100 31.948 0.152 RESID 53 (K): H 8.548 8.548 8.122 0.426 RESID 54 (K): N 122.485 122.485 118.810 3.675 RESID 54 (K): HA 4.160 4.160 3.921 0.239 RESID 54 (K): CA 58.900 58.900 59.833 -0.933 RESID 54 (K): CB 31.800 31.800 32.291 -0.492 RESID 54 (K): H 7.855 7.855 8.082 -0.227 RESID 55 (D): N 120.775 120.775 119.598 1.177 RESID 55 (D): HA 4.340 4.340 4.415 -0.075 RESID 55 (D): CA 56.900 56.900 57.244 -0.344 RESID 55 (D): CB 39.900 39.900 40.824 -0.924 RESID 55 (D): H 8.813 8.813 8.127 0.686 RESID 56 (A): N 123.205 123.205 121.875 1.330 RESID 56 (A): HA 3.520 3.520 4.019 -0.499 RESID 56 (A): CA 55.100 55.100 55.333 -0.233 RESID 56 (A): CB 17.100 17.100 18.674 -1.574 RESID 56 (A): H 9.101 9.101 8.621 0.479 RESID 57 (A): N 121.461 121.461 120.746 0.715 RESID 57 (A): HA 4.240 4.240 4.014 0.226 RESID 57 (A): CA 54.800 54.800 54.603 0.197 RESID 57 (A): CB 17.300 17.300 18.348 -1.048 RESID 57 (A): H 7.770 7.770 8.347 -0.577 RESID 58 (D): N 119.548 119.548 119.802 -0.254 RESID 58 (D): HA 4.390 4.390 4.427 -0.037 RESID 58 (D): CA 56.400 56.400 56.470 -0.070 RESID 58 (D): CB 39.800 39.800 40.812 -1.012 RESID 58 (D): H 8.443 8.443 8.363 0.080 RESID 59 (N): N 115.622 115.622 115.059 0.563 RESID 59 (N): HA 4.650 4.650 4.721 -0.071 RESID 59 (N): CA 53.000 53.000 52.924 0.076 RESID 59 (N): CB 39.200 39.200 38.616 0.584 RESID 59 (N): H 7.500 7.500 7.640 -0.140 RESID 60 (N): N 116.019 116.019 115.010 1.009 RESID 60 (N): HA 4.330 4.330 4.334 -0.004 RESID 60 (N): CA 54.300 54.300 54.025 0.275 RESID 60 (N): CB 36.700 36.700 37.276 -0.576 RESID 60 (N): H 7.930 7.930 7.803 0.127 RESID 61 (V): N 119.072 119.072 117.067 2.005 RESID 61 (V): HA 3.960 3.960 4.093 -0.133 RESID 61 (V): CA 61.500 61.500 61.609 -0.109 RESID 61 (V): CB 32.600 32.600 33.013 -0.413 RESID 61 (V): H 8.245 8.245 7.882 0.363 RESID 62 (N): N 125.564 125.564 122.979 2.585 RESID 62 (N): HA 4.640 4.640 4.688 -0.048 RESID 62 (N): CA 52.100 52.100 53.830 -1.730 RESID 62 (N): CB 38.600 38.600 38.319 0.281 RESID 62 (N): H 8.524 8.524 8.704 -0.180 RESID 63 (F): N 125.711 125.711 126.817 -1.106 RESID 63 (F): CA 60.700 60.700 61.529 -0.829 RESID 63 (F): CB 38.300 38.300 39.465 -1.165 RESID 63 (F): H 8.904 8.904 8.320 0.584 RESID 64 (A): N 121.816 121.816 121.441 0.375 RESID 64 (A): HA 4.200 4.200 3.927 0.273 RESID 64 (A): CA 53.800 53.800 54.453 -0.653 RESID 64 (A): CB 17.700 17.700 17.926 -0.226 RESID 64 (A): H 8.492 8.492 8.827 -0.335 RESID 65 (A): N 118.873 118.873 121.732 -2.859 RESID 65 (A): HA 4.180 4.180 3.991 0.189 RESID 65 (A): CA 53.400 53.400 54.171 -0.771 RESID 65 (A): CB 18.500 18.500 18.118 0.382 RESID 65 (A): H 7.984 7.984 7.300 0.684 RESID 66 (F): N 115.587 115.587 115.353 0.234 RESID 66 (F): HA 4.060 4.060 4.062 -0.002 RESID 66 (F): CA 60.700 60.700 60.848 -0.148 RESID 66 (F): CB 38.500 38.500 38.394 0.106 RESID 66 (F): H 7.795 7.795 8.176 -0.381 RESID 67 (T): N 109.477 109.477 111.825 -2.348 RESID 67 (T): HA 4.330 4.330 4.110 0.220 RESID 67 (T): CA 61.900 61.900 64.133 -2.233 RESID 67 (T): CB 69.000 69.000 69.393 -0.393 RESID 67 (T): H 7.563 7.563 7.653 -0.090 RESID 68 (D): N 122.883 122.883 122.302 0.581 RESID 68 (D): HA 4.650 4.650 4.129 0.521 RESID 68 (D): CA 54.600 54.600 54.940 -0.340 RESID 68 (D): CB 40.900 40.900 38.731 2.169 RESID 68 (D): H 7.969 7.969 8.226 -0.257 RESID 69 (S): N 115.778 115.778 115.042 0.736 RESID 69 (S): HA 4.410 4.410 4.266 0.144 RESID 69 (S): CA 58.500 58.500 58.626 -0.126 RESID 69 (S): CB 63.400 63.400 64.168 -0.768 RESID 69 (S): H 8.277 8.277 7.795 0.482 RESID 70 (E): N 122.040 122.040 125.056 -3.016 RESID 70 (E): HA 4.360 4.360 4.169 0.191 RESID 70 (E): CA 56.600 56.600 57.872 -1.272 RESID 70 (E): CB 29.300 29.300 29.002 0.298 RESID 70 (E): H 8.464 8.464 8.689 -0.225 RESID 71 (T): N 113.162 113.162 119.609 -6.447 RESID 71 (T): HA 4.320 4.320 4.415 -0.095 RESID 71 (T): CA 61.900 61.900 61.936 -0.036 RESID 71 (T): CB 69.200 69.200 70.946 -1.746 RESID 71 (T): H 8.060 8.060 8.028 0.032 RESID 72 (G): N 111.140 111.140 116.820 -5.680 RESID 72 (G): CA 45.200 45.200 46.032 -0.832 RESID 72 (G): H 8.412 8.412 8.592 -0.180 RESID 73 (S): N 115.757 115.757 115.531 0.226 RESID 73 (S): HA 4.410 4.410 4.580 -0.170 RESID 73 (S): CA 58.400 58.400 57.136 1.264 RESID 73 (S): CB 63.400 63.400 64.622 -1.222 RESID 73 (S): H 8.237 8.237 8.272 -0.035 RESID 75 (V): N 118.866 118.866 126.242 -7.376 RESID 75 (V): HA 4.150 4.150 4.055 0.095 RESID 75 (V): CA 61.900 61.900 62.372 -0.472 RESID 75 (V): CB 32.600 32.600 32.447 0.153 RESID 75 (V): H 7.997 7.997 8.539 -0.542 RESID 76 (S): N 117.059 117.059 110.107 6.952 RESID 76 (S): HA 4.280 4.280 3.993 0.287 RESID 76 (S): CA 58.600 58.600 59.463 -0.863 RESID 76 (S): CB 63.400 63.400 62.339 1.061 RESID 76 (S): H 8.183 8.183 8.366 -0.183 RESID 77 (E): N 121.924 121.924 118.714 3.210 RESID 77 (E): HA 4.320 4.320 4.041 0.279 RESID 77 (E): CA 55.900 55.900 57.653 -1.753 RESID 77 (E): CB 29.700 29.700 29.641 0.059 RESID 77 (E): H 8.302 8.302 8.416 -0.114 RESID 78 (N): N 120.401 120.401 118.585 1.816 RESID 78 (N): HA 4.760 4.760 4.684 0.076 RESID 78 (N): CA 52.900 52.900 53.092 -0.192 RESID 78 (N): CB 39.100 39.100 38.843 0.257 RESID 78 (N): H 8.308 8.308 7.920 0.388 RESID 79 (S): CA 58.300 58.300 61.257 -2.957 RESID 79 (S): CB 62.300 62.300 63.294 -0.994 RESID 80 (F): N 121.812 121.812 123.902 -2.090 RESID 80 (F): HA 4.220 4.220 4.264 -0.044 RESID 80 (F): CA 61.200 61.200 61.304 -0.104 RESID 80 (F): CB 38.200 38.200 38.918 -0.718 RESID 80 (F): H 8.280 8.280 8.309 -0.029 RESID 81 (I): N 119.199 119.199 118.312 0.887 RESID 81 (I): HA 3.230 3.230 2.865 0.365 RESID 81 (I): CA 63.600 63.600 63.776 -0.176 RESID 81 (I): CB 36.700 36.700 36.504 0.196 RESID 81 (I): H 7.483 7.483 7.340 0.143 RESID 82 (L): N 117.108 117.108 118.691 -1.583 RESID 82 (L): HA 4.120 4.120 3.824 0.296 RESID 82 (L): CA 57.600 57.600 57.582 0.018 RESID 82 (L): CB 42.700 42.700 41.324 1.376 RESID 82 (L): H 7.464 7.464 7.248 0.216 RESID 83 (E): N 117.300 117.300 119.180 -1.880 RESID 83 (E): HA 3.670 3.670 3.989 -0.319 RESID 83 (E): CA 58.900 58.900 58.998 -0.097 RESID 83 (E): CB 29.100 29.100 29.881 -0.781 RESID 83 (E): H 8.093 8.093 8.686 -0.593 RESID 84 (A): N 122.149 122.149 122.289 -0.140 RESID 84 (A): HA 3.850 3.850 3.894 -0.044 RESID 84 (A): CA 55.000 55.000 55.116 -0.116 RESID 84 (A): CB 18.400 18.400 18.106 0.294 RESID 84 (A): H 8.431 8.431 8.136 0.295 RESID 85 (K): N 116.458 116.458 117.843 -1.385 RESID 85 (K): HA 3.960 3.960 3.956 0.004 RESID 85 (K): CA 60.700 60.700 59.591 1.109 RESID 85 (K): CB 31.800 31.800 32.038 -0.238 RESID 85 (K): H 8.122 8.122 7.426 0.696 RESID 86 (V): N 122.206 122.206 119.479 2.727 RESID 86 (V): HA 3.340 3.340 3.704 -0.364 RESID 86 (V): CA 67.600 67.600 66.396 1.204 RESID 86 (V): CB 31.400 31.400 31.099 0.301 RESID 86 (V): H 8.116 8.116 7.585 0.531 RESID 87 (R): N 122.354 122.354 119.381 2.973 RESID 87 (R): HA 4.030 4.030 4.071 -0.041 RESID 87 (R): CA 59.400 59.400 58.552 0.848 RESID 87 (R): CB 30.800 30.800 28.877 1.923 RESID 87 (R): H 8.768 8.768 7.396 1.372 RESID 88 (A): N 119.659 119.659 121.699 -2.040 RESID 88 (A): HA 3.900 3.900 4.316 -0.416 RESID 88 (A): CA 54.800 54.800 54.931 -0.131 RESID 88 (A): CB 18.200 18.200 18.310 -0.110 RESID 88 (A): H 8.789 8.789 7.960 0.829 RESID 89 (T): N 105.646 105.646 115.047 -9.401 RESID 89 (T): HA 4.310 4.310 4.091 0.219 RESID 89 (T): CA 65.600 65.600 66.737 -1.137 RESID 89 (T): CB 67.900 67.900 68.495 -0.594 RESID 89 (T): H 8.063 8.063 8.324 -0.261 RESID 90 (T): N 120.262 120.262 119.303 0.959 RESID 90 (T): HA 4.370 4.370 4.106 0.264 RESID 90 (T): CA 67.000 67.000 67.422 -0.422 RESID 90 (T): CB 68.200 68.200 68.541 -0.341 RESID 90 (T): H 8.021 8.021 8.259 -0.238 RESID 91 (V): N 119.100 119.100 118.712 0.388 RESID 91 (V): HA 4.020 4.020 3.868 0.152 RESID 91 (V): CA 65.300 65.300 65.857 -0.557 RESID 91 (V): CB 30.900 30.900 30.777 0.123 RESID 91 (V): H 7.653 7.653 7.346 0.307 RESID 92 (A): N 124.800 124.800 122.070 2.730 RESID 92 (A): HA 4.300 4.300 4.062 0.238 RESID 92 (A): CA 54.600 54.600 55.152 -0.552 RESID 92 (A): CB 19.500 19.500 18.115 1.385 RESID 92 (A): H 8.189 8.189 7.765 0.424 RESID 93 (E): N 120.300 120.300 119.384 0.916 RESID 93 (E): HA 3.780 3.780 3.949 -0.169 RESID 93 (E): CA 60.200 60.200 59.807 0.393 RESID 93 (E): CB 28.700 28.700 29.497 -0.797 RESID 93 (E): H 8.710 8.710 8.709 0.001 RESID 94 (K): N 119.247 119.247 119.433 -0.186 RESID 94 (K): HA 4.100 4.100 4.036 0.064 RESID 94 (K): CA 59.500 59.500 59.374 0.126 RESID 94 (K): CB 31.500 31.500 32.335 -0.835 RESID 94 (K): H 7.575 7.575 7.511 0.064 RESID 95 (F): N 121.711 121.711 120.092 1.619 RESID 95 (F): HA 4.610 4.610 4.127 0.483 RESID 95 (F): CA 59.700 59.700 61.806 -2.106 RESID 95 (F): CB 39.000 39.000 39.262 -0.262 RESID 95 (F): H 7.467 7.467 7.720 -0.253 RESID 96 (V): N 119.674 119.674 119.434 0.240 RESID 96 (V): HA 3.130 3.130 3.687 -0.557 RESID 96 (V): CA 66.900 66.900 66.361 0.539 RESID 96 (V): CB 31.000 31.000 31.966 -0.966 RESID 96 (V): H 8.186 8.186 8.196 -0.010 RESID 97 (T): N 117.086 117.086 115.775 1.311 RESID 97 (T): HA 4.300 4.300 3.976 0.324 RESID 97 (T): CA 65.600 65.600 66.658 -1.058 RESID 97 (T): CB 68.300 68.300 68.750 -0.450 RESID 97 (T): H 8.470 8.470 8.276 0.194 RESID 98 (A): N 126.429 126.429 124.455 1.974 RESID 98 (A): HA 4.170 4.170 3.972 0.198 RESID 98 (A): CA 55.100 55.100 54.973 0.127 RESID 98 (A): CB 16.700 16.700 17.958 -1.258 RESID 98 (A): H 7.842 7.842 8.461 -0.619 RESID 99 (I): N 121.241 121.241 119.102 2.139 RESID 99 (I): HA 3.480 3.480 3.467 0.013 RESID 99 (I): CA 64.000 64.000 65.628 -1.628 RESID 99 (I): CB 35.200 35.200 37.872 -2.672 RESID 99 (I): H 7.937 7.937 7.716 0.221 RESID 100 (E): N 118.069 118.069 118.980 -0.911 RESID 100 (E): HA 3.720 3.720 3.974 -0.254 RESID 100 (E): CA 59.000 59.000 58.974 0.026 RESID 100 (E): CB 29.300 29.300 29.352 -0.052 RESID 100 (E): H 8.458 8.458 7.810 0.648 RESID 101 (G): N 107.210 107.210 106.698 0.512 RESID 101 (G): CA 46.900 46.900 45.689 1.211 RESID 101 (G): H 8.411 8.411 7.296 1.115 RESID 102 (E): N 121.134 121.134 122.215 -1.081 RESID 102 (E): HA 4.180 4.180 3.859 0.321 RESID 102 (E): CA 57.800 57.800 58.945 -1.145 RESID 102 (E): CB 28.700 28.700 28.956 -0.256 RESID 102 (E): H 8.344 8.344 8.844 -0.500 RESID 103 (A): N 121.862 121.862 120.041 1.821 RESID 103 (A): HA 4.050 4.050 3.860 0.190 RESID 103 (A): CA 56.000 56.000 54.568 1.432 RESID 103 (A): CB 16.500 16.500 18.834 -2.334 RESID 103 (A): H 9.325 9.325 7.679 1.646 RESID 104 (T): N 110.782 110.782 111.942 -1.160 RESID 104 (T): HA 4.330 4.330 3.767 0.563 RESID 104 (T): CA 67.000 67.000 65.085 1.915 RESID 104 (T): CB 68.100 68.100 67.267 0.833 RESID 104 (T): H 7.796 7.796 8.218 -0.422 RESID 105 (K): N 123.041 123.041 119.385 3.656 RESID 105 (K): HA 4.050 4.050 4.490 -0.440 RESID 105 (K): CA 59.200 59.200 56.479 2.721 RESID 105 (K): CB 32.200 32.200 33.542 -1.342 RESID 105 (K): H 7.728 7.728 8.365 -0.637 RESID 106 (L): N 117.015 117.015 119.169 -2.154 RESID 106 (L): HA 4.510 4.510 4.803 -0.293 RESID 106 (L): CA 54.200 54.200 55.970 -1.770 RESID 106 (L): CB 42.300 42.300 43.214 -0.914 RESID 106 (L): H 7.768 7.768 7.892 -0.124 RESID 107 (K): N 122.173 122.173 119.980 2.193 RESID 107 (K): HA 3.920 3.920 3.918 0.002 RESID 107 (K): CA 60.900 60.900 59.431 1.470 RESID 107 (K): CB 32.500 32.500 32.269 0.231 RESID 107 (K): H 7.452 7.452 8.334 -0.882 RESID 108 (K): N 114.243 114.243 115.759 -1.516 RESID 108 (K): HA 4.600 4.600 4.293 0.307 RESID 108 (K): CA 56.800 56.800 57.434 -0.633 RESID 108 (K): CB 32.800 32.800 33.103 -0.304 RESID 108 (K): H 8.735 8.735 7.512 1.223 RESID 109 (T): N 106.918 106.918 111.775 -4.857 RESID 109 (T): HA 4.410 4.410 4.037 0.373 RESID 109 (T): CA 61.500 61.500 60.293 1.207 RESID 109 (T): CB 69.700 69.700 65.904 3.796 RESID 109 (T): H 7.530 7.530 7.860 -0.330 RESID 110 (G): N 111.753 111.753 111.940 -0.187 RESID 110 (G): CA 45.200 45.200 46.577 -1.377 RESID 110 (G): H 9.066 9.066 7.943 1.123 RESID 111 (S): N 118.638 118.638 116.223 2.415 RESID 111 (S): HA 4.930 4.930 4.558 0.372 RESID 111 (S): CA 56.600 56.600 57.538 -0.938 RESID 111 (S): CB 66.400 66.400 65.028 1.372 RESID 111 (S): H 8.709 8.709 7.804 0.905 RESID 112 (S): N 116.928 116.928 118.472 -1.544 RESID 112 (S): CA 61.200 61.200 61.711 -0.511 RESID 112 (S): CB 62.500 62.500 63.097 -0.597 RESID 112 (S): H 9.082 9.082 8.925 0.157 RESID 113 (G): CA 46.300 46.300 46.141 0.159 RESID 114 (E): N 122.746 122.746 122.348 0.398 RESID 114 (E): HA 3.750 3.750 4.077 -0.327 RESID 114 (E): CA 59.000 59.000 58.493 0.507 RESID 114 (E): CB 28.900 28.900 29.448 -0.548 RESID 114 (E): H 7.628 7.628 7.996 -0.368 RESID 115 (F): N 118.328 118.328 117.661 0.667 RESID 115 (F): HA 4.420 4.420 4.219 0.201 RESID 115 (F): CA 61.500 61.500 61.502 -0.002 RESID 115 (F): CB 36.900 36.900 38.935 -2.035 RESID 115 (F): H 7.102 7.102 7.760 -0.658 RESID 116 (S): N 115.349 115.349 114.251 1.098 RESID 116 (S): HA 4.510 4.510 4.490 0.020 RESID 116 (S): CA 61.700 61.700 60.727 0.973 RESID 116 (S): CB 62.800 62.800 63.238 -0.438 RESID 116 (S): H 8.940 8.940 7.823 1.117 RESID 117 (A): N 122.730 122.730 125.226 -2.496 RESID 117 (A): HA 4.270 4.270 4.028 0.242 RESID 117 (A): CA 54.800 54.800 55.251 -0.451 RESID 117 (A): CB 17.400 17.400 18.277 -0.877 RESID 117 (A): H 7.501 7.501 7.793 -0.292 RESID 118 (M): N 118.754 118.754 115.945 2.809 RESID 118 (M): HA 3.950 3.950 4.143 -0.193 RESID 118 (M): CA 60.300 60.300 59.108 1.192 RESID 118 (M): CB 31.500 31.500 32.222 -0.722 RESID 118 (M): H 7.812 7.812 7.800 0.012 RESID 119 (Y): N 119.385 119.385 119.407 -0.022 RESID 119 (Y): HA 4.350 4.350 4.305 0.045 RESID 119 (Y): CA 61.300 61.300 60.838 0.462 RESID 119 (Y): CB 37.200 37.200 38.777 -1.577 RESID 119 (Y): H 8.213 8.213 7.524 0.689 RESID 120 (N): N 116.665 116.665 119.320 -2.655 RESID 120 (N): HA 4.150 4.150 4.394 -0.244 RESID 120 (N): CA 56.200 56.200 55.841 0.359 RESID 120 (N): CB 37.500 37.500 38.202 -0.702 RESID 120 (N): H 8.592 8.592 8.440 0.152 RESID 121 (M): N 118.788 118.788 118.527 0.261 RESID 121 (M): HA 4.250 4.250 4.087 0.163 RESID 121 (M): CA 59.500 59.500 58.462 1.038 RESID 121 (M): CB 33.800 33.800 31.660 2.140 RESID 121 (M): H 7.900 7.900 7.827 0.073 RESID 122 (M): N 118.670 118.670 116.869 1.801 RESID 122 (M): HA 3.950 3.950 3.848 0.102 RESID 122 (M): CA 60.300 60.300 58.170 2.130 RESID 122 (M): CB 33.400 33.400 31.810 1.590 RESID 122 (M): H 7.813 7.813 7.271 0.542 RESID 123 (L): N 118.865 118.865 118.792 0.073 RESID 123 (L): HA 3.910 3.910 3.890 0.020 RESID 123 (L): CA 57.500 57.500 57.761 -0.262 RESID 123 (L): CB 41.500 41.500 41.759 -0.259 RESID 123 (L): H 7.941 7.941 7.150 0.791 RESID 124 (E): N 121.088 121.088 119.285 1.803 RESID 124 (E): HA 3.950 3.950 4.029 -0.079 RESID 124 (E): CA 59.300 59.300 59.001 0.299 RESID 124 (E): CB 29.000 29.000 29.373 -0.373 RESID 124 (E): H 8.398 8.398 7.614 0.784 RESID 125 (V): N 112.092 112.092 119.098 -7.006 RESID 125 (V): HA 4.000 4.000 3.671 0.329 RESID 125 (V): CA 63.100 63.100 64.968 -1.868 RESID 125 (V): CB 31.200 31.200 29.934 1.266 RESID 125 (V): H 7.682 7.682 8.201 -0.519 RESID 126 (S): N 116.396 116.396 116.935 -0.539 RESID 126 (S): CA 63.300 63.300 62.177 1.123 RESID 126 (S): CB 62.800 62.800 62.859 -0.059 RESID 126 (S): H 7.410 7.410 7.532 -0.122 RESID 127 (G): N 107.199 107.199 109.759 -2.560 RESID 127 (G): CA 48.100 48.100 47.734 0.366 RESID 127 (G): H 7.321 7.321 7.938 -0.617 RESID 128 (P): HA 4.310 4.310 4.141 0.169 RESID 128 (P): CA 64.800 64.800 65.569 -0.769 RESID 128 (P): CB 32.000 32.000 31.434 0.566 RESID 129 (L): N 113.172 113.172 117.345 -4.173 RESID 129 (L): HA 3.900 3.900 3.917 -0.017 RESID 129 (L): CA 57.400 57.400 58.299 -0.899 RESID 129 (L): CB 41.000 41.000 41.888 -0.888 RESID 129 (L): H 6.913 6.913 8.154 -1.241 RESID 130 (E): N 121.331 121.331 118.937 2.394 RESID 130 (E): HA 4.120 4.120 3.913 0.207 RESID 130 (E): CA 59.300 59.300 59.380 -0.080 RESID 130 (E): CB 28.500 28.500 29.534 -1.034 RESID 130 (E): H 8.203 8.203 8.153 0.050 RESID 131 (E): HA 3.970 3.970 4.032 -0.062 RESID 131 (E): CA 58.500 58.500 58.845 -0.345 RESID 131 (E): CB 29.200 29.200 29.454 -0.254 RESID 132 (L): N 115.804 115.804 118.146 -2.342 RESID 132 (L): HA 3.910 3.910 3.633 0.277 RESID 132 (L): CA 53.100 53.100 55.182 -2.082 RESID 132 (L): CB 41.200 41.200 42.559 -1.359 RESID 132 (L): H 6.977 6.977 7.326 -0.349 RESID 133 (G): N 105.653 105.653 105.930 -0.277 RESID 133 (G): CA 45.100 45.100 45.060 0.039 RESID 133 (G): H 7.484 7.484 7.149 0.335 RESID 134 (V): CA 62.900 62.900 61.814 1.086 RESID 134 (V): CB 31.800 31.800 32.221 -0.421 RESID 137 (M): CA 58.100 58.100 55.316 2.784 RESID 138 (T): N 115.359 115.359 112.175 3.184 RESID 138 (T): CA 67.100 67.100 64.844 2.256 RESID 138 (T): H 9.225 9.225 8.283 0.942 RESID 139 (K): N 123.109 123.109 120.441 2.668 RESID 139 (K): HA 4.200 4.200 4.084 0.116 RESID 139 (K): CA 57.900 57.900 59.342 -1.442 RESID 139 (K): CB 31.600 31.600 31.724 -0.124 RESID 139 (K): H 8.172 8.172 8.269 -0.097 RESID 140 (T): N 115.472 115.472 116.976 -1.504 RESID 140 (T): HA 4.000 4.000 4.161 -0.161 RESID 140 (T): CA 67.000 67.000 66.451 0.549 RESID 140 (T): CB 68.200 68.200 68.589 -0.389 RESID 140 (T): H 8.063 8.063 7.608 0.455 RESID 141 (V): N 121.319 121.319 121.429 -0.110 RESID 141 (V): HA 3.630 3.630 3.657 -0.027 RESID 141 (V): CA 67.200 67.200 66.392 0.808 RESID 141 (V): CB 31.500 31.500 31.601 -0.101 RESID 141 (V): H 7.753 7.753 7.506 0.247 RESID 142 (T): N 114.753 114.753 115.657 -0.904 RESID 142 (T): HA 4.380 4.380 4.206 0.174 RESID 142 (T): CA 65.900 65.900 66.317 -0.417 RESID 142 (T): CB 67.800 67.800 68.393 -0.593 RESID 142 (T): H 8.965 8.965 8.301 0.664 RESID 143 (D): N 123.699 123.699 122.276 1.423 RESID 143 (D): HA 4.410 4.410 4.423 -0.013 RESID 143 (D): CA 56.800 56.800 57.079 -0.279 RESID 143 (D): CB 39.000 39.000 40.406 -1.406 RESID 143 (D): H 9.254 9.254 8.375 0.879 RESID 144 (A): N 122.856 122.856 120.961 1.895 RESID 144 (A): HA 4.340 4.340 4.163 0.177 RESID 144 (A): CA 54.700 54.700 54.661 0.039 RESID 144 (A): CB 19.200 19.200 18.523 0.677 RESID 144 (A): H 7.668 7.668 7.433 0.235 RESID 145 (A): N 119.307 119.307 120.028 -0.721 RESID 145 (A): HA 4.540 4.540 4.192 0.348 RESID 145 (A): CA 52.700 52.700 54.504 -1.804 RESID 145 (A): CB 18.200 18.200 18.480 -0.280 RESID 145 (A): H 7.718 7.718 7.794 -0.076 RESID 146 (E): N 115.837 115.837 117.992 -2.155 RESID 146 (E): HA 4.190 4.190 3.974 0.216 RESID 146 (E): CA 57.300 57.300 58.822 -1.522 RESID 146 (E): CB 29.100 29.100 29.580 -0.480 RESID 146 (E): H 7.491 7.491 7.888 -0.397 RESID 147 (Q): N 115.066 115.066 116.313 -1.247 RESID 147 (Q): HA 4.200 4.200 4.292 -0.092 RESID 147 (Q): CA 55.300 55.300 55.819 -0.519 RESID 147 (Q): CB 30.100 30.100 29.518 0.582 RESID 147 (Q): H 7.248 7.248 7.551 -0.303 RESID 148 (H): N 119.398 119.398 119.399 -0.001 RESID 148 (H): HA 5.000 5.000 4.570 0.430 RESID 148 (H): CA 52.500 52.500 54.468 -1.968 RESID 148 (H): CB 31.600 31.600 29.329 2.271 RESID 148 (H): H 7.747 7.747 7.427 0.320 RESID 149 (P): HA 4.470 4.470 4.435 0.035 RESID 149 (P): CA 62.300 62.300 63.627 -1.327 RESID 149 (P): CB 32.300 32.300 31.593 0.707 RESID 150 (T): N 108.042 108.042 119.338 -11.296 RESID 150 (T): HA 4.040 4.040 3.759 0.281 RESID 150 (T): CA 60.700 60.700 65.540 -4.840 RESID 150 (T): CB 68.400 68.400 68.520 -0.120 RESID 150 (T): H 7.864 7.864 8.373 -0.509 RESID 151 (T): N 134.400 134.400 111.586 22.814 RESID 151 (T): HA 4.550 4.550 4.605 -0.055 RESID 151 (T): CA 60.400 60.400 60.763 -0.363 RESID 151 (T): CB 68.900 68.900 69.918 -1.018 RESID 151 (T): H 6.900 6.900 8.099 -1.199 RESID 152 (T): N 108.396 108.396 115.259 -6.863 RESID 152 (T): HA 4.290 4.290 4.636 -0.346 RESID 152 (T): CA 57.700 57.700 59.432 -1.732 RESID 152 (T): CB 71.500 71.500 70.739 0.761 RESID 152 (T): H 7.104 7.104 7.479 -0.375 RESID 153 (A): N 122.816 122.816 123.102 -0.286 RESID 153 (A): HA 3.030 3.030 4.002 -0.972 RESID 153 (A): CA 54.700 54.700 55.989 -1.289 RESID 153 (A): CB 18.800 18.800 18.093 0.707 RESID 153 (A): H 7.580 7.580 8.570 -0.990 RESID 154 (E): N 113.788 113.788 117.134 -3.346 RESID 154 (E): HA 3.740 3.740 4.179 -0.439 RESID 154 (E): CA 59.800 59.800 58.315 1.485 RESID 154 (E): CB 28.300 28.300 29.387 -1.087 RESID 154 (E): H 8.544 8.544 8.716 -0.172 RESID 155 (G): N 108.136 108.136 109.535 -1.399 RESID 155 (G): CA 46.900 46.900 47.017 -0.117 RESID 155 (G): H 7.973 7.973 7.672 0.301 RESID 156 (I): N 119.992 119.992 122.993 -3.001 RESID 156 (I): HA 3.700 3.700 3.650 0.050 RESID 156 (I): CA 61.400 61.400 65.379 -3.979 RESID 156 (I): CB 34.700 34.700 38.041 -3.341 RESID 156 (I): H 7.688 7.688 8.700 -1.012 RESID 157 (L): N 118.638 118.638 119.375 -0.737 RESID 157 (L): HA 3.890 3.890 3.899 -0.009 RESID 157 (L): CA 58.100 58.100 58.374 -0.274 RESID 157 (L): CB 40.700 40.700 41.312 -0.612 RESID 157 (L): H 8.535 8.535 7.624 0.911 RESID 158 (E): N 119.400 119.400 119.946 -0.546 RESID 158 (E): HA 3.960 3.960 4.064 -0.104 RESID 158 (E): CA 58.200 58.200 59.266 -1.066 RESID 158 (E): CB 27.100 27.100 29.815 -2.715 RESID 158 (E): H 7.606 7.606 7.915 -0.309 RESID 159 (I): N 122.226 122.226 120.400 1.826 RESID 159 (I): HA 3.470 3.470 3.559 -0.089 RESID 159 (I): CA 66.000 66.000 64.386 1.614 RESID 159 (I): CB 38.500 38.500 37.666 0.834 RESID 159 (I): H 8.285 8.285 8.576 -0.291 RESID 160 (A): N 121.722 121.722 122.652 -0.930 RESID 160 (A): HA 3.900 3.900 3.844 0.056 RESID 160 (A): CA 55.000 55.000 54.983 0.017 RESID 160 (A): CB 17.900 17.900 17.975 -0.075 RESID 160 (A): H 9.171 9.171 8.249 0.922 RESID 161 (K): N 117.720 117.720 118.947 -1.227 RESID 161 (K): HA 3.870 3.870 3.962 -0.092 RESID 161 (K): CA 59.500 59.500 59.511 -0.011 RESID 161 (K): CB 31.600 31.600 32.241 -0.641 RESID 161 (K): H 7.661 7.661 7.595 0.066 RESID 162 (I): N 122.241 122.241 119.747 2.494 RESID 162 (I): HA 3.710 3.710 3.756 -0.046 RESID 162 (I): CA 65.100 65.100 64.580 0.520 RESID 162 (I): CB 38.100 38.100 38.081 0.019 RESID 162 (I): H 7.587 7.587 7.647 -0.060 RESID 163 (M): N 120.758 120.758 118.395 2.363 RESID 163 (M): HA 3.790 3.790 3.981 -0.191 RESID 163 (M): CA 60.200 60.200 59.169 1.031 RESID 163 (M): CB 32.200 32.200 32.448 -0.248 RESID 163 (M): H 8.581 8.581 7.572 1.009 RESID 164 (K): N 118.723 118.723 119.312 -0.589 RESID 164 (K): HA 3.750 3.750 3.960 -0.210 RESID 164 (K): CA 60.300 60.300 60.147 0.153 RESID 164 (K): CB 31.800 31.800 32.383 -0.583 RESID 164 (K): H 9.221 9.221 8.427 0.794 RESID 165 (T): N 115.639 115.639 115.413 0.226 RESID 165 (T): HA 4.270 4.270 3.950 0.320 RESID 165 (T): CA 66.400 66.400 66.339 0.061 RESID 165 (T): CB 68.200 68.200 68.569 -0.369 RESID 165 (T): H 8.336 8.336 7.432 0.904 RESID 166 (K): N 121.525 121.525 122.661 -1.136 RESID 166 (K): HA 4.170 4.170 4.070 0.100 RESID 166 (K): CA 58.800 58.800 59.576 -0.776 RESID 166 (K): CB 30.600 30.600 32.225 -1.625 RESID 166 (K): H 7.357 7.357 7.668 -0.311 RESID 167 (L): N 117.600 117.600 119.721 -2.121 RESID 167 (L): HA 3.890 3.890 3.995 -0.105 RESID 167 (L): CA 58.100 58.100 58.324 -0.224 RESID 167 (L): CB 42.000 42.000 41.659 0.341 RESID 167 (L): H 8.090 8.090 7.527 0.563 RESID 168 (Q): N 117.484 117.484 117.732 -0.248 RESID 168 (Q): HA 4.110 4.110 4.011 0.099 RESID 168 (Q): CA 58.300 58.300 59.108 -0.808 RESID 168 (Q): CB 27.600 27.600 28.753 -1.153 RESID 168 (Q): H 8.793 8.793 7.977 0.816 RESID 169 (R): N 121.344 121.344 121.232 0.112 RESID 169 (R): HA 4.230 4.230 4.009 0.221 RESID 169 (R): CA 59.400 59.400 60.054 -0.654 RESID 169 (R): CB 29.100 29.100 30.360 -1.260 RESID 169 (R): H 8.051 8.051 8.511 -0.460 RESID 170 (V): N 120.397 120.397 119.383 1.014 RESID 170 (V): HA 3.760 3.760 3.557 0.203 RESID 170 (V): CA 66.300 66.300 67.066 -0.766 RESID 170 (V): CB 31.600 31.600 31.632 -0.032 RESID 170 (V): H 7.911 7.911 8.555 -0.644 RESID 171 (H): N 122.970 122.970 119.034 3.936 RESID 171 (H): HA 4.010 4.010 4.194 -0.184 RESID 171 (H): CA 60.300 60.300 60.584 -0.284 RESID 171 (H): CB 29.600 29.600 30.159 -0.558 RESID 171 (H): H 9.281 9.281 8.034 1.247 RESID 172 (T): N 115.729 115.729 115.994 -0.265 RESID 172 (T): HA 4.360 4.360 4.104 0.256 RESID 172 (T): CA 67.100 67.100 66.772 0.327 RESID 172 (T): CB 68.600 68.600 68.969 -0.369 RESID 172 (T): H 8.977 8.977 8.253 0.724 RESID 173 (K): N 119.978 119.978 120.752 -0.774 RESID 173 (K): HA 4.200 4.200 4.015 0.185 RESID 173 (K): CA 59.500 59.500 59.499 0.001 RESID 173 (K): CB 32.100 32.100 32.273 -0.173 RESID 173 (K): H 7.959 7.959 8.375 -0.416 RESID 174 (N): N 116.606 116.606 118.301 -1.695 RESID 174 (N): HA 4.450 4.450 4.410 0.040 RESID 174 (N): CA 57.500 57.500 55.542 1.958 RESID 174 (N): CB 40.000 40.000 37.646 2.354 RESID 174 (N): H 7.640 7.640 8.045 -0.405 RESID 175 (Y): N 122.163 122.163 121.139 1.024 RESID 175 (Y): HA 4.030 4.030 4.163 -0.133 RESID 175 (Y): CA 61.100 61.100 61.447 -0.347 RESID 175 (Y): CB 38.000 38.000 38.198 -0.198 RESID 175 (Y): H 9.079 9.079 8.032 1.047 RESID 176 (C): N 116.655 116.655 116.477 0.178 RESID 176 (C): HA 4.740 4.740 3.958 0.782 RESID 176 (C): CA 58.800 58.800 61.231 -2.431 RESID 176 (C): CB 39.300 39.300 25.828 13.472 RESID 176 (C): H 8.799 8.799 7.536 1.263 RESID 177 (A): N 120.661 120.661 121.514 -0.853 RESID 177 (A): HA 4.080 4.080 4.104 -0.024 RESID 177 (A): CA 54.500 54.500 54.401 0.099 RESID 177 (A): CB 18.800 18.800 18.355 0.445 RESID 177 (A): H 7.337 7.337 7.864 -0.527 RESID 178 (L): N 120.820 120.820 120.311 0.509 RESID 178 (L): HA 3.850 3.850 3.904 -0.054 RESID 178 (L): CA 57.500 57.500 57.891 -0.391 RESID 178 (L): CB 41.700 41.700 40.648 1.052 RESID 178 (L): H 8.075 8.075 7.182 0.893 RESID 179 (E): N 117.503 117.503 118.077 -0.574 RESID 179 (E): HA 3.510 3.510 3.813 -0.303 RESID 179 (E): CA 57.900 57.900 59.181 -1.282 RESID 179 (E): CB 26.400 26.400 29.332 -2.932 RESID 179 (E): H 8.066 8.066 7.303 0.763 RESID 180 (K): N 118.823 118.823 119.756 -0.933 RESID 180 (K): HA 4.270 4.270 4.103 0.167 RESID 180 (K): CA 57.300 57.300 59.490 -2.191 RESID 180 (K): CB 32.000 32.000 32.118 -0.118 RESID 180 (K): H 7.424 7.424 7.648 -0.224 RESID 181 (K): N 118.403 118.403 117.560 0.843 RESID 181 (K): HA 3.990 3.990 4.026 -0.036 RESID 181 (K): CA 57.900 57.900 58.861 -0.960 RESID 181 (K): CB 31.600 31.600 32.437 -0.837 RESID 181 (K): H 7.381 7.381 7.644 -0.263 RESID 182 (K): N 116.472 116.472 117.918 -1.446 RESID 182 (K): HA 4.030 4.030 4.109 -0.079 RESID 182 (K): CA 57.900 57.900 58.084 -0.183 RESID 182 (K): CB 32.700 32.700 33.130 -0.430 RESID 182 (K): H 7.374 7.374 7.534 -0.160 RESID 183 (N): N 114.082 114.082 116.289 -2.207 RESID 183 (N): HA 5.050 5.050 5.150 -0.100 RESID 183 (N): CA 49.700 49.700 51.396 -1.696 RESID 183 (N): CB 39.100 39.100 39.387 -0.287 RESID 183 (N): H 7.643 7.643 8.227 -0.584 RESID 184 (P): HA 4.600 4.600 4.408 0.192 RESID 184 (P): CA 64.100 64.100 64.700 -0.600 RESID 184 (P): CB 31.900 31.900 31.859 0.041 RESID 185 (N): N 114.209 114.209 113.198 1.011 RESID 185 (N): HA 4.820 4.820 4.557 0.263 RESID 185 (N): CA 52.600 52.600 52.735 -0.135 RESID 185 (N): CB 38.300 38.300 37.354 0.946 RESID 185 (N): H 7.866 7.866 8.176 -0.310 RESID 186 (F): N 122.429 122.429 123.122 -0.693 RESID 186 (F): HA 4.350 4.350 4.154 0.196 RESID 186 (F): CA 58.800 58.800 59.328 -0.528 RESID 186 (F): CB 39.600 39.600 39.466 0.134 RESID 186 (F): H 8.035 8.035 7.572 0.463 RESID 187 (T): N 120.308 120.308 121.984 -1.676 RESID 187 (T): HA 4.110 4.110 4.560 -0.450 RESID 187 (T): CA 59.700 59.700 61.908 -2.208 RESID 187 (T): CB 70.400 70.400 70.388 0.013 RESID 187 (T): H 7.687 7.687 7.686 0.001 RESID 188 (D): N 122.010 122.010 125.743 -3.733 RESID 188 (D): HA 4.380 4.380 4.762 -0.382 RESID 188 (D): CA 54.000 54.000 52.596 1.404 RESID 188 (D): CB 45.000 45.000 42.806 2.194 RESID 188 (D): H 7.732 7.732 8.482 -0.750 RESID 189 (E): N 127.772 127.772 124.240 3.532 RESID 189 (E): HA 4.000 4.000 4.137 -0.137 RESID 189 (E): CA 58.900 58.900 58.192 0.708 RESID 189 (E): CB 28.900 28.900 29.878 -0.978 RESID 189 (E): H 9.002 9.002 8.691 0.311 RESID 190 (K): N 117.753 117.753 118.634 -0.881 RESID 190 (K): HA 4.230 4.230 4.182 0.048 RESID 190 (K): CA 57.600 57.600 57.786 -0.186 RESID 190 (K): CB 31.900 31.900 32.980 -1.080 RESID 190 (K): H 9.144 9.144 8.471 0.673 RESID 191 (C): N 115.894 115.894 118.102 -2.208 RESID 191 (C): HA 4.970 4.970 4.566 0.404 RESID 191 (C): CA 52.800 52.800 57.666 -4.865 RESID 191 (C): CB 38.300 38.300 29.703 8.597 RESID 191 (C): H 7.999 7.999 7.583 0.416 RESID 192 (K): N 121.894 121.894 125.125 -3.231 RESID 192 (K): HA 4.290 4.290 4.193 0.097 RESID 192 (K): CA 56.600 56.600 57.130 -0.530 RESID 192 (K): CB 32.600 32.600 32.556 0.044 RESID 192 (K): H 7.718 7.718 8.491 -0.773 RESID 193 (N): N 118.976 118.976 120.820 -1.844 RESID 193 (N): HA 4.790 4.790 4.814 -0.024 RESID 193 (N): CA 53.000 53.000 53.110 -0.110 RESID 193 (N): CB 38.500 38.500 38.780 -0.280 RESID 193 (N): H 8.497 8.497 8.414 0.083 N HA C CA CB H RESID 31 (K): 0.528 0.194 ----- -0.846 0.553 1.335 RESID 32 (G): -3.073 ----- ----- 1.140 ----- 0.338 RESID 33 (E): 5.397 -0.019 ----- -0.552 -0.830 0.237 RESID 34 (T): 0.503 0.250 ----- 0.556 0.099 -0.744 RESID 35 (K): -1.838 -0.533 ----- 0.384 -0.577 -0.603 RESID 36 (I): -0.184 -0.314 ----- 0.628 0.184 -0.421 RESID 37 (I): -3.271 0.113 ----- -0.895 1.450 -0.272 RESID 38 (L): -0.765 0.257 ----- -0.423 -1.476 0.501 RESID 39 (E): -0.297 -0.005 ----- 0.252 -1.291 0.349 RESID 40 (R): 1.500 0.128 ----- -0.161 -0.290 -0.742 RESID 41 (S): -0.587 -0.084 ----- 0.160 0.064 0.133 RESID 42 (A): 0.506 -0.447 ----- -0.430 -1.066 0.697 RESID 43 (K): 2.831 0.091 ----- -1.708 -0.927 0.093 RESID 44 (D): -1.584 -0.006 ----- -0.146 -0.873 0.553 RESID 45 (I): -2.457 0.038 ----- 0.238 -0.223 -0.096 RESID 46 (T): 0.729 0.298 ----- -1.217 -0.819 -0.507 RESID 47 (D): 0.740 0.125 ----- -0.357 -1.655 0.775 RESID 48 (E): 2.124 0.191 ----- -0.906 -0.177 0.079 RESID 49 (I): 1.245 -0.127 ----- 1.826 0.323 1.308 RESID 50 (N): -0.349 0.161 ----- -0.697 -1.601 0.680 RESID 51 (K): 1.832 0.057 ----- -0.175 -0.726 0.185 RESID 52 (I): 2.383 -0.173 ----- 2.424 1.880 0.569 RESID 53 (K): -2.732 0.249 ----- 0.772 0.152 0.426 RESID 54 (K): 3.675 0.239 ----- -0.933 -0.492 -0.227 RESID 55 (D): 1.177 -0.075 ----- -0.344 -0.924 0.686 RESID 56 (A): 1.330 -0.499 ----- -0.233 -1.574 0.479 RESID 57 (A): 0.715 0.226 ----- 0.197 -1.048 -0.577 RESID 58 (D): -0.254 -0.037 ----- -0.070 -1.012 0.080 RESID 59 (N): 0.563 -0.071 ----- 0.076 0.584 -0.140 RESID 60 (N): 1.009 -0.004 ----- 0.275 -0.576 0.127 RESID 61 (V): 2.005 -0.133 ----- -0.109 -0.413 0.363 RESID 62 (N): 2.585 -0.048 ----- -1.730 0.281 -0.180 RESID 63 (F): -1.106 ----- ----- -0.829 -1.165 0.584 RESID 64 (A): 0.375 0.273 ----- -0.653 -0.226 -0.335 RESID 65 (A): -2.859 0.189 ----- -0.771 0.382 0.684 RESID 66 (F): 0.234 -0.002 ----- -0.148 0.106 -0.381 RESID 67 (T): -2.348 0.220 ----- -2.233 -0.393 -0.090 RESID 68 (D): 0.581 0.521 ----- -0.340 2.169 -0.257 RESID 69 (S): 0.736 0.144 ----- -0.126 -0.768 0.482 RESID 70 (E): -3.016 0.191 ----- -1.272 0.298 -0.225 RESID 71 (T): -6.447 -0.095 ----- -0.036 -1.746 0.032 RESID 72 (G): -5.680 ----- ----- -0.832 ----- -0.180 RESID 73 (S): 0.226 -0.170 ----- 1.264 -1.222 -0.035 RESID 75 (V): -7.376 0.095 ----- -0.472 0.153 -0.542 RESID 76 (S): 6.952 0.287 ----- -0.863 1.061 -0.183 RESID 77 (E): 3.210 0.279 ----- -1.753 0.059 -0.114 RESID 78 (N): 1.816 0.076 ----- -0.192 0.257 0.388 RESID 79 (S): ----- ----- ----- -2.957 -0.994 ----- RESID 80 (F): -2.090 -0.044 ----- -0.104 -0.718 -0.029 RESID 81 (I): 0.887 0.365 ----- -0.176 0.196 0.143 RESID 82 (L): -1.583 0.296 ----- 0.018 1.376 0.216 RESID 83 (E): -1.880 -0.319 ----- -0.097 -0.781 -0.593 RESID 84 (A): -0.140 -0.044 ----- -0.116 0.294 0.295 RESID 85 (K): -1.385 0.004 ----- 1.109 -0.238 0.696 RESID 86 (V): 2.727 -0.364 ----- 1.204 0.301 0.531 RESID 87 (R): 2.973 -0.041 ----- 0.848 1.923 1.372 RESID 88 (A): -2.040 -0.416 ----- -0.131 -0.110 0.829 RESID 89 (T): -9.401 0.219 ----- -1.137 -0.594 -0.261 RESID 90 (T): 0.959 0.264 ----- -0.422 -0.341 -0.238 RESID 91 (V): 0.388 0.152 ----- -0.557 0.123 0.307 RESID 92 (A): 2.730 0.238 ----- -0.552 1.385 0.424 RESID 93 (E): 0.916 -0.169 ----- 0.393 -0.797 0.001 RESID 94 (K): -0.186 0.064 ----- 0.126 -0.835 0.064 RESID 95 (F): 1.619 0.483 ----- -2.106 -0.262 -0.253 RESID 96 (V): 0.240 -0.557 ----- 0.539 -0.966 -0.010 RESID 97 (T): 1.311 0.324 ----- -1.058 -0.450 0.194 RESID 98 (A): 1.974 0.198 ----- 0.127 -1.258 -0.619 RESID 99 (I): 2.139 0.013 ----- -1.628 -2.672 0.221 RESID 100 (E): -0.911 -0.254 ----- 0.026 -0.052 0.648 RESID 101 (G): 0.512 ----- ----- 1.211 ----- 1.115 RESID 102 (E): -1.081 0.321 ----- -1.145 -0.256 -0.500 RESID 103 (A): 1.821 0.190 ----- 1.432 -2.334 1.646 RESID 104 (T): -1.160 0.563 ----- 1.915 0.833 -0.422 RESID 105 (K): 3.656 -0.440 ----- 2.721 -1.342 -0.637 RESID 106 (L): -2.154 -0.293 ----- -1.770 -0.914 -0.124 RESID 107 (K): 2.193 0.002 ----- 1.470 0.231 -0.882 RESID 108 (K): -1.516 0.307 ----- -0.633 -0.304 1.223 RESID 109 (T): -4.857 0.373 ----- 1.207 3.796 -0.330 RESID 110 (G): -0.187 ----- ----- -1.377 ----- 1.123 RESID 111 (S): 2.415 0.372 ----- -0.938 1.372 0.905 RESID 112 (S): -1.544 ----- ----- -0.511 -0.597 0.157 RESID 113 (G): ----- ----- ----- 0.159 ----- ----- RESID 114 (E): 0.398 -0.327 ----- 0.507 -0.548 -0.368 RESID 115 (F): 0.667 0.201 ----- -0.002 -2.035 -0.658 RESID 116 (S): 1.098 0.020 ----- 0.973 -0.438 1.117 RESID 117 (A): -2.496 0.242 ----- -0.451 -0.877 -0.292 RESID 118 (M): 2.809 -0.193 ----- 1.192 -0.722 0.012 RESID 119 (Y): -0.022 0.045 ----- 0.462 -1.577 0.689 RESID 120 (N): -2.655 -0.244 ----- 0.359 -0.702 0.152 RESID 121 (M): 0.261 0.163 ----- 1.038 2.140 0.073 RESID 122 (M): 1.801 0.102 ----- 2.130 1.590 0.542 RESID 123 (L): 0.073 0.020 ----- -0.262 -0.259 0.791 RESID 124 (E): 1.803 -0.079 ----- 0.299 -0.373 0.784 RESID 125 (V): -7.006 0.329 ----- -1.868 1.266 -0.519 RESID 126 (S): -0.539 ----- ----- 1.123 -0.059 -0.122 RESID 127 (G): -2.560 ----- ----- 0.366 ----- -0.617 RESID 128 (P): ----- 0.169 ----- -0.769 0.566 ----- RESID 129 (L): -4.173 -0.017 ----- -0.899 -0.888 -1.241 RESID 130 (E): 2.394 0.207 ----- -0.080 -1.034 0.050 RESID 131 (E): ----- -0.062 ----- -0.345 -0.254 ----- RESID 132 (L): -2.342 0.277 ----- -2.082 -1.359 -0.349 RESID 133 (G): -0.277 ----- ----- 0.039 ----- 0.335 RESID 134 (V): ----- ----- ----- 1.086 -0.421 ----- RESID 137 (M): ----- ----- ----- 2.784 ----- ----- RESID 138 (T): 3.184 ----- ----- 2.256 ----- 0.942 RESID 139 (K): 2.668 0.116 ----- -1.442 -0.124 -0.097 RESID 140 (T): -1.504 -0.161 ----- 0.549 -0.389 0.455 RESID 141 (V): -0.110 -0.027 ----- 0.808 -0.101 0.247 RESID 142 (T): -0.904 0.174 ----- -0.417 -0.593 0.664 RESID 143 (D): 1.423 -0.013 ----- -0.279 -1.406 0.879 RESID 144 (A): 1.895 0.177 ----- 0.039 0.677 0.235 RESID 145 (A): -0.721 0.348 ----- -1.804 -0.280 -0.076 RESID 146 (E): -2.155 0.216 ----- -1.522 -0.480 -0.397 RESID 147 (Q): -1.247 -0.092 ----- -0.519 0.582 -0.303 RESID 148 (H): -0.001 0.430 ----- -1.968 2.271 0.320 RESID 149 (P): ----- 0.035 ----- -1.327 0.707 ----- RESID 150 (T): -11.296 0.281 ----- -4.840 -0.120 -0.509 RESID 151 (T): 22.814 -0.055 ----- -0.363 -1.018 -1.199 RESID 152 (T): -6.863 -0.346 ----- -1.732 0.761 -0.375 RESID 153 (A): -0.286 -0.972 ----- -1.289 0.707 -0.990 RESID 154 (E): -3.346 -0.439 ----- 1.485 -1.087 -0.172 RESID 155 (G): -1.399 ----- ----- -0.117 ----- 0.301 RESID 156 (I): -3.001 0.050 ----- -3.979 -3.341 -1.012 RESID 157 (L): -0.737 -0.009 ----- -0.274 -0.612 0.911 RESID 158 (E): -0.546 -0.104 ----- -1.066 -2.715 -0.309 RESID 159 (I): 1.826 -0.089 ----- 1.614 0.834 -0.291 RESID 160 (A): -0.930 0.056 ----- 0.017 -0.075 0.922 RESID 161 (K): -1.227 -0.092 ----- -0.011 -0.641 0.066 RESID 162 (I): 2.494 -0.046 ----- 0.520 0.019 -0.060 RESID 163 (M): 2.363 -0.191 ----- 1.031 -0.248 1.009 RESID 164 (K): -0.589 -0.210 ----- 0.153 -0.583 0.794 RESID 165 (T): 0.226 0.320 ----- 0.061 -0.369 0.904 RESID 166 (K): -1.136 0.100 ----- -0.776 -1.625 -0.311 RESID 167 (L): -2.121 -0.105 ----- -0.224 0.341 0.563 RESID 168 (Q): -0.248 0.099 ----- -0.808 -1.153 0.816 RESID 169 (R): 0.112 0.221 ----- -0.654 -1.260 -0.460 RESID 170 (V): 1.014 0.203 ----- -0.766 -0.032 -0.644 RESID 171 (H): 3.936 -0.184 ----- -0.284 -0.558 1.247 RESID 172 (T): -0.265 0.256 ----- 0.327 -0.369 0.724 RESID 173 (K): -0.774 0.185 ----- 0.001 -0.173 -0.416 RESID 174 (N): -1.695 0.040 ----- 1.958 2.354 -0.405 RESID 175 (Y): 1.024 -0.133 ----- -0.347 -0.198 1.047 RESID 176 (C): 0.178 0.782 ----- -2.431 13.472 1.263 RESID 177 (A): -0.853 -0.024 ----- 0.099 0.445 -0.527 RESID 178 (L): 0.509 -0.054 ----- -0.391 1.052 0.893 RESID 179 (E): -0.574 -0.303 ----- -1.282 -2.932 0.763 RESID 180 (K): -0.933 0.167 ----- -2.191 -0.118 -0.224 RESID 181 (K): 0.843 -0.036 ----- -0.960 -0.837 -0.263 RESID 182 (K): -1.446 -0.079 ----- -0.183 -0.430 -0.160 RESID 183 (N): -2.207 -0.100 ----- -1.696 -0.287 -0.584 RESID 184 (P): ----- 0.192 ----- -0.600 0.041 ----- RESID 185 (N): 1.011 0.263 ----- -0.135 0.946 -0.310 RESID 186 (F): -0.693 0.196 ----- -0.528 0.134 0.463 RESID 187 (T): -1.676 -0.450 ----- -2.208 0.013 0.001 RESID 188 (D): -3.733 -0.382 ----- 1.404 2.194 -0.750 RESID 189 (E): 3.532 -0.137 ----- 0.708 -0.978 0.311 RESID 190 (K): -0.881 0.048 ----- -0.186 -1.080 0.673 RESID 191 (C): -2.208 0.404 ----- -4.865 8.597 0.416 RESID 192 (K): -3.231 0.097 ----- -0.530 0.044 -0.773 RESID 193 (N): -1.844 -0.024 ----- -0.110 -0.280 0.083 DATA CS_STAT_INFO N RMS: 3.160 ppm Count: 153 Average Difference: 0.178 +/- 3.165 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 159 Average Difference: -0.051 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.229 ppm Count: 161 Average Difference: 0.262 +/- 1.205 ppm DATA CS_STAT_INFO CB RMS: 1.684 ppm Count: 151 Average Difference: 0.099 +/- 1.687 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 153 Average Difference: -0.128 +/- 0.588 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 30 (L): N 118.365 118.365 121.076 -2.711 RESID 30 (L): HA 4.360 4.360 4.070 0.290 RESID 30 (L): CA 54.400 54.400 55.367 -0.967 RESID 30 (L): CB 43.200 43.200 42.223 0.977 RESID 30 (L): H 8.544 8.544 8.466 0.078 RESID 31 (K): N 119.962 119.962 124.400 -4.438 RESID 31 (K): HA 4.660 4.660 4.592 0.068 RESID 31 (K): CA 54.500 54.500 55.547 -1.047 RESID 31 (K): CB 35.700 35.700 35.058 0.642 RESID 31 (K): H 9.499 9.499 8.317 1.182 RESID 32 (G): N 107.471 107.471 111.630 -4.159 RESID 32 (G): CA 45.900 45.900 45.053 0.847 RESID 32 (G): H 8.548 8.548 8.355 0.193 RESID 33 (E): N 124.823 124.823 122.464 2.359 RESID 33 (E): HA 4.010 4.010 4.032 -0.022 RESID 33 (E): CA 58.400 58.400 58.978 -0.578 RESID 33 (E): CB 28.800 28.800 29.237 -0.437 RESID 33 (E): H 9.049 9.049 8.866 0.183 RESID 34 (T): N 116.008 116.008 116.013 -0.005 RESID 34 (T): HA 4.150 4.150 3.931 0.219 RESID 34 (T): CA 66.200 66.200 65.582 0.619 RESID 34 (T): CB 68.500 68.500 68.512 -0.012 RESID 34 (T): H 7.772 7.772 8.324 -0.552 RESID 35 (K): N 119.081 119.081 120.902 -1.821 RESID 35 (K): HA 3.650 3.650 4.194 -0.544 RESID 35 (K): CA 59.400 59.400 59.161 0.239 RESID 35 (K): CB 32.300 32.300 32.840 -0.540 RESID 35 (K): H 6.838 6.838 7.588 -0.750 RESID 36 (I): N 116.476 116.476 115.349 1.127 RESID 36 (I): HA 3.740 3.740 4.114 -0.374 RESID 36 (I): CA 63.800 63.800 62.824 0.976 RESID 36 (I): CB 38.100 38.100 37.710 0.390 RESID 36 (I): H 7.020 7.020 7.327 -0.307 RESID 37 (I): N 119.272 119.272 122.891 -3.619 RESID 37 (I): HA 3.690 3.690 3.608 0.082 RESID 37 (I): CA 64.500 64.500 65.220 -0.720 RESID 37 (I): CB 39.400 39.400 38.084 1.317 RESID 37 (I): H 8.507 8.507 8.862 -0.355 RESID 38 (L): N 118.624 118.624 119.765 -1.141 RESID 38 (L): HA 4.270 4.270 4.070 0.200 RESID 38 (L): CA 57.600 57.600 58.161 -0.561 RESID 38 (L): CB 40.100 40.100 41.359 -1.259 RESID 38 (L): H 8.363 8.363 7.979 0.384 RESID 39 (E): N 118.123 118.123 118.671 -0.548 RESID 39 (E): HA 4.000 4.000 4.060 -0.060 RESID 39 (E): CA 59.900 59.900 59.437 0.463 RESID 39 (E): CB 28.000 28.000 29.031 -1.031 RESID 39 (E): H 8.663 8.663 7.664 0.999 RESID 40 (R): N 120.230 120.230 118.920 1.310 RESID 40 (R): HA 4.190 4.190 4.003 0.187 RESID 40 (R): CA 58.500 58.500 59.628 -1.128 RESID 40 (R): CB 29.500 29.500 30.057 -0.557 RESID 40 (R): H 7.977 7.977 8.805 -0.828 RESID 41 (S): N 114.690 114.690 114.127 0.563 RESID 41 (S): HA 4.210 4.210 4.288 -0.078 RESID 41 (S): CA 61.900 61.900 61.285 0.615 RESID 41 (S): CB 63.000 63.000 63.178 -0.178 RESID 41 (S): H 7.975 7.975 7.705 0.270 RESID 42 (A): N 124.202 124.202 123.027 1.175 RESID 42 (A): HA 3.670 3.670 4.205 -0.535 RESID 42 (A): CA 54.700 54.700 54.091 0.609 RESID 42 (A): CB 17.200 17.200 18.305 -1.105 RESID 42 (A): H 8.578 8.578 7.757 0.821 RESID 43 (K): N 121.324 121.324 120.345 0.979 RESID 43 (K): HA 4.060 4.060 4.024 0.036 RESID 43 (K): CA 58.400 58.400 59.869 -1.469 RESID 43 (K): CB 31.300 31.300 32.314 -1.014 RESID 43 (K): H 7.958 7.958 7.971 -0.013 RESID 44 (D): N 118.176 118.176 118.678 -0.502 RESID 44 (D): HA 4.390 4.390 4.454 -0.064 RESID 44 (D): CA 57.200 57.200 57.007 0.193 RESID 44 (D): CB 39.300 39.300 40.191 -0.891 RESID 44 (D): H 8.111 8.111 7.643 0.468 RESID 45 (I): N 117.643 117.643 119.171 -1.528 RESID 45 (I): HA 3.820 3.820 3.758 0.062 RESID 45 (I): CA 64.700 64.700 64.622 0.078 RESID 45 (I): CB 37.600 37.600 37.188 0.412 RESID 45 (I): H 7.417 7.417 7.421 -0.004 RESID 46 (T): N 116.310 116.310 112.974 3.336 RESID 46 (T): HA 4.160 4.160 3.989 0.171 RESID 46 (T): CA 66.200 66.200 66.397 -0.197 RESID 46 (T): CB 67.500 67.500 68.502 -1.002 RESID 46 (T): H 7.702 7.702 7.874 -0.172 RESID 47 (D): N 121.550 121.550 121.531 0.019 RESID 47 (D): HA 4.460 4.460 4.393 0.067 RESID 47 (D): CA 57.000 57.000 56.912 0.088 RESID 47 (D): CB 39.400 39.400 40.923 -1.523 RESID 47 (D): H 9.154 9.154 8.210 0.944 RESID 48 (E): N 122.105 122.105 119.935 2.170 RESID 48 (E): HA 4.270 4.270 4.161 0.109 RESID 48 (E): CA 58.500 58.500 59.125 -0.625 RESID 48 (E): CB 29.000 29.000 29.349 -0.349 RESID 48 (E): H 7.812 7.812 7.867 -0.055 RESID 49 (I): N 119.770 119.770 118.467 1.303 RESID 49 (I): HA 3.580 3.580 3.772 -0.192 RESID 49 (I): CA 65.700 65.700 63.721 1.979 RESID 49 (I): CB 36.900 36.900 36.857 0.043 RESID 49 (I): H 8.655 8.655 7.399 1.256 RESID 50 (N): N 118.094 118.094 118.529 -0.435 RESID 50 (N): HA 4.460 4.460 4.289 0.171 RESID 50 (N): CA 55.900 55.900 56.130 -0.230 RESID 50 (N): CB 37.000 37.000 38.254 -1.254 RESID 50 (N): H 8.399 8.399 7.784 0.615 RESID 51 (K): N 122.985 122.985 120.501 2.484 RESID 51 (K): HA 4.100 4.100 4.009 0.091 RESID 51 (K): CA 59.500 59.500 59.466 0.034 RESID 51 (K): CB 31.700 31.700 32.237 -0.537 RESID 51 (K): H 7.949 7.949 7.407 0.542 RESID 52 (I): N 121.342 121.342 118.863 2.479 RESID 52 (I): HA 3.790 3.790 3.984 -0.194 RESID 52 (I): CA 65.800 65.800 62.980 2.820 RESID 52 (I): CB 38.500 38.500 36.700 1.800 RESID 52 (I): H 8.584 8.584 7.702 0.882 RESID 53 (K): N 118.268 118.268 120.175 -1.907 RESID 53 (K): HA 3.920 3.920 3.461 0.459 RESID 53 (K): CA 60.400 60.400 59.584 0.816 RESID 53 (K): CB 32.100 32.100 31.631 0.469 RESID 53 (K): H 8.548 8.548 7.843 0.705 RESID 54 (K): N 122.485 122.485 119.370 3.115 RESID 54 (K): HA 4.160 4.160 3.924 0.236 RESID 54 (K): CA 58.900 58.900 59.627 -0.727 RESID 54 (K): CB 31.800 31.800 32.273 -0.473 RESID 54 (K): H 7.855 7.855 7.720 0.135 RESID 55 (D): N 120.775 120.775 119.515 1.260 RESID 55 (D): HA 4.340 4.340 4.412 -0.072 RESID 55 (D): CA 56.900 56.900 57.317 -0.417 RESID 55 (D): CB 39.900 39.900 40.478 -0.578 RESID 55 (D): H 8.813 8.813 7.762 1.051 RESID 56 (A): N 123.205 123.205 122.327 0.878 RESID 56 (A): HA 3.520 3.520 4.270 -0.750 RESID 56 (A): CA 55.100 55.100 55.178 -0.078 RESID 56 (A): CB 17.100 17.100 18.754 -1.654 RESID 56 (A): H 9.101 9.101 8.561 0.540 RESID 57 (A): N 121.461 121.461 120.603 0.858 RESID 57 (A): HA 4.240 4.240 3.940 0.300 RESID 57 (A): CA 54.800 54.800 54.755 0.045 RESID 57 (A): CB 17.300 17.300 18.373 -1.073 RESID 57 (A): H 7.770 7.770 8.273 -0.503 RESID 58 (D): N 119.548 119.548 118.895 0.653 RESID 58 (D): HA 4.390 4.390 4.441 -0.051 RESID 58 (D): CA 56.400 56.400 56.312 0.088 RESID 58 (D): CB 39.800 39.800 40.827 -1.026 RESID 58 (D): H 8.443 8.443 8.255 0.188 RESID 59 (N): N 115.622 115.622 115.217 0.405 RESID 59 (N): HA 4.650 4.650 4.624 0.026 RESID 59 (N): CA 53.000 53.000 53.339 -0.339 RESID 59 (N): CB 39.200 39.200 38.847 0.353 RESID 59 (N): H 7.500 7.500 7.775 -0.275 RESID 60 (N): N 116.019 116.019 114.882 1.137 RESID 60 (N): HA 4.330 4.330 4.345 -0.015 RESID 60 (N): CA 54.300 54.300 54.223 0.077 RESID 60 (N): CB 36.700 36.700 36.343 0.357 RESID 60 (N): H 7.930 7.930 7.509 0.421 RESID 61 (V): N 119.072 119.072 118.244 0.828 RESID 61 (V): HA 3.960 3.960 4.160 -0.200 RESID 61 (V): CA 61.500 61.500 61.514 -0.014 RESID 61 (V): CB 32.600 32.600 33.515 -0.915 RESID 61 (V): H 8.245 8.245 7.756 0.489 RESID 62 (N): N 125.564 125.564 122.432 3.132 RESID 62 (N): HA 4.640 4.640 4.703 -0.063 RESID 62 (N): CA 52.100 52.100 53.970 -1.870 RESID 62 (N): CB 38.600 38.600 38.098 0.502 RESID 62 (N): H 8.524 8.524 8.748 -0.224 RESID 63 (F): N 125.711 125.711 126.519 -0.808 RESID 63 (F): CA 60.700 60.700 60.392 0.308 RESID 63 (F): CB 38.300 38.300 39.245 -0.945 RESID 63 (F): H 8.904 8.904 8.260 0.644 RESID 64 (A): N 121.816 121.816 122.263 -0.447 RESID 64 (A): HA 4.200 4.200 3.922 0.278 RESID 64 (A): CA 53.800 53.800 54.297 -0.497 RESID 64 (A): CB 17.700 17.700 18.034 -0.334 RESID 64 (A): H 8.492 8.492 8.550 -0.058 RESID 65 (A): N 118.873 118.873 120.823 -1.950 RESID 65 (A): HA 4.180 4.180 4.107 0.073 RESID 65 (A): CA 53.400 53.400 54.237 -0.837 RESID 65 (A): CB 18.500 18.500 18.375 0.125 RESID 65 (A): H 7.984 7.984 7.369 0.615 RESID 66 (F): N 115.587 115.587 116.220 -0.633 RESID 66 (F): HA 4.060 4.060 3.938 0.122 RESID 66 (F): CA 60.700 60.700 60.806 -0.106 RESID 66 (F): CB 38.500 38.500 38.204 0.296 RESID 66 (F): H 7.795 7.795 8.069 -0.274 RESID 67 (T): N 109.477 109.477 107.603 1.874 RESID 67 (T): HA 4.330 4.330 4.150 0.180 RESID 67 (T): CA 61.900 61.900 62.684 -0.784 RESID 67 (T): CB 69.000 69.000 69.108 -0.108 RESID 67 (T): H 7.563 7.563 7.510 0.053 RESID 68 (D): N 122.883 122.883 121.678 1.205 RESID 68 (D): HA 4.650 4.650 4.573 0.077 RESID 68 (D): CA 54.600 54.600 54.774 -0.174 RESID 68 (D): CB 40.900 40.900 40.416 0.484 RESID 68 (D): H 7.969 7.969 7.340 0.629 RESID 69 (S): N 115.778 115.778 121.292 -5.514 RESID 69 (S): HA 4.410 4.410 4.604 -0.194 RESID 69 (S): CA 58.500 58.500 58.759 -0.259 RESID 69 (S): CB 63.400 63.400 64.949 -1.549 RESID 69 (S): H 8.277 8.277 7.904 0.373 RESID 70 (E): N 122.040 122.040 122.077 -0.037 RESID 70 (E): HA 4.360 4.360 4.444 -0.084 RESID 70 (E): CA 56.600 56.600 56.440 0.160 RESID 70 (E): CB 29.300 29.300 30.055 -0.755 RESID 70 (E): H 8.464 8.464 8.429 0.035 RESID 71 (T): N 113.162 113.162 114.959 -1.797 RESID 71 (T): HA 4.320 4.320 4.044 0.276 RESID 71 (T): CA 61.900 61.900 62.806 -0.906 RESID 71 (T): CB 69.200 69.200 68.527 0.673 RESID 71 (T): H 8.060 8.060 8.507 -0.447 RESID 72 (G): N 111.140 111.140 111.099 0.041 RESID 72 (G): CA 45.200 45.200 44.445 0.755 RESID 72 (G): H 8.412 8.412 8.138 0.274 RESID 73 (S): N 115.757 115.757 117.811 -2.054 RESID 73 (S): HA 4.410 4.410 4.556 -0.146 RESID 73 (S): CA 58.400 58.400 58.109 0.291 RESID 73 (S): CB 63.400 63.400 63.885 -0.485 RESID 73 (S): H 8.237 8.237 8.327 -0.090 RESID 75 (V): N 118.866 118.866 117.197 1.669 RESID 75 (V): HA 4.150 4.150 4.259 -0.109 RESID 75 (V): CA 61.900 61.900 61.895 0.005 RESID 75 (V): CB 32.600 32.600 33.944 -1.344 RESID 75 (V): H 7.997 7.997 8.129 -0.132 RESID 76 (S): N 117.059 117.059 118.985 -1.926 RESID 76 (S): HA 4.280 4.280 4.618 -0.338 RESID 76 (S): CA 58.600 58.600 57.329 1.271 RESID 76 (S): CB 63.400 63.400 63.570 -0.170 RESID 76 (S): H 8.183 8.183 8.371 -0.188 RESID 77 (E): N 121.924 121.924 121.947 -0.023 RESID 77 (E): HA 4.320 4.320 4.149 0.171 RESID 77 (E): CA 55.900 55.900 57.344 -1.444 RESID 77 (E): CB 29.700 29.700 30.061 -0.361 RESID 77 (E): H 8.302 8.302 8.271 0.031 RESID 78 (N): N 120.401 120.401 114.512 5.889 RESID 78 (N): HA 4.760 4.760 4.492 0.268 RESID 78 (N): CA 52.900 52.900 54.042 -1.142 RESID 78 (N): CB 39.100 39.100 38.425 0.675 RESID 78 (N): H 8.308 8.308 8.420 -0.112 RESID 79 (S): CA 58.300 58.300 60.128 -1.828 RESID 79 (S): CB 62.300 62.300 63.283 -0.983 RESID 80 (F): N 121.812 121.812 123.162 -1.350 RESID 80 (F): HA 4.220 4.220 4.215 0.005 RESID 80 (F): CA 61.200 61.200 61.423 -0.223 RESID 80 (F): CB 38.200 38.200 38.825 -0.625 RESID 80 (F): H 8.280 8.280 8.297 -0.017 RESID 81 (I): N 119.199 119.199 117.155 2.044 RESID 81 (I): HA 3.230 3.230 2.950 0.280 RESID 81 (I): CA 63.600 63.600 63.823 -0.223 RESID 81 (I): CB 36.700 36.700 36.679 0.021 RESID 81 (I): H 7.483 7.483 7.631 -0.148 RESID 82 (L): N 117.108 117.108 118.804 -1.696 RESID 82 (L): HA 4.120 4.120 3.729 0.391 RESID 82 (L): CA 57.600 57.600 57.582 0.018 RESID 82 (L): CB 42.700 42.700 41.287 1.413 RESID 82 (L): H 7.464 7.464 7.339 0.125 RESID 83 (E): N 117.300 117.300 119.407 -2.107 RESID 83 (E): HA 3.670 3.670 3.919 -0.249 RESID 83 (E): CA 58.900 58.900 59.186 -0.286 RESID 83 (E): CB 29.100 29.100 29.788 -0.688 RESID 83 (E): H 8.093 8.093 8.730 -0.637 RESID 84 (A): N 122.149 122.149 121.558 0.591 RESID 84 (A): HA 3.850 3.850 4.020 -0.170 RESID 84 (A): CA 55.000 55.000 55.363 -0.363 RESID 84 (A): CB 18.400 18.400 17.988 0.412 RESID 84 (A): H 8.431 8.431 7.952 0.479 RESID 85 (K): N 116.458 116.458 117.905 -1.447 RESID 85 (K): HA 3.960 3.960 3.916 0.044 RESID 85 (K): CA 60.700 60.700 59.304 1.396 RESID 85 (K): CB 31.800 31.800 31.880 -0.080 RESID 85 (K): H 8.122 8.122 7.305 0.817 RESID 86 (V): N 122.206 122.206 118.836 3.370 RESID 86 (V): HA 3.340 3.340 3.620 -0.280 RESID 86 (V): CA 67.600 67.600 65.902 1.698 RESID 86 (V): CB 31.400 31.400 31.422 -0.021 RESID 86 (V): H 8.116 8.116 7.117 0.999 RESID 87 (R): N 122.354 122.354 119.205 3.149 RESID 87 (R): HA 4.030 4.030 3.950 0.080 RESID 87 (R): CA 59.400 59.400 59.779 -0.379 RESID 87 (R): CB 30.800 30.800 29.902 0.898 RESID 87 (R): H 8.768 8.768 7.773 0.995 RESID 88 (A): N 119.659 119.659 119.301 0.358 RESID 88 (A): HA 3.900 3.900 4.195 -0.295 RESID 88 (A): CA 54.800 54.800 54.833 -0.033 RESID 88 (A): CB 18.200 18.200 18.419 -0.219 RESID 88 (A): H 8.789 8.789 7.585 1.204 RESID 89 (T): N 105.646 105.646 115.516 -9.870 RESID 89 (T): HA 4.310 4.310 4.003 0.307 RESID 89 (T): CA 65.600 65.600 66.739 -1.139 RESID 89 (T): CB 67.900 67.900 68.711 -0.811 RESID 89 (T): H 8.063 8.063 7.353 0.710 RESID 90 (T): N 120.262 120.262 116.407 3.855 RESID 90 (T): HA 4.370 4.370 4.024 0.346 RESID 90 (T): CA 67.000 67.000 66.187 0.813 RESID 90 (T): CB 68.200 68.200 68.405 -0.205 RESID 90 (T): H 8.021 8.021 8.358 -0.337 RESID 91 (V): N 119.100 119.100 118.036 1.064 RESID 91 (V): HA 4.020 4.020 3.811 0.209 RESID 91 (V): CA 65.300 65.300 65.244 0.056 RESID 91 (V): CB 30.900 30.900 30.187 0.713 RESID 91 (V): H 7.653 7.653 7.547 0.106 RESID 92 (A): N 124.800 124.800 123.389 1.411 RESID 92 (A): HA 4.300 4.300 3.981 0.319 RESID 92 (A): CA 54.600 54.600 55.353 -0.753 RESID 92 (A): CB 19.500 19.500 18.150 1.350 RESID 92 (A): H 8.189 8.189 7.552 0.637 RESID 93 (E): N 120.300 120.300 118.437 1.863 RESID 93 (E): HA 3.780 3.780 3.981 -0.201 RESID 93 (E): CA 60.200 60.200 59.603 0.597 RESID 93 (E): CB 28.700 28.700 29.551 -0.851 RESID 93 (E): H 8.710 8.710 8.445 0.265 RESID 94 (K): N 119.247 119.247 120.202 -0.955 RESID 94 (K): HA 4.100 4.100 4.045 0.055 RESID 94 (K): CA 59.500 59.500 59.471 0.029 RESID 94 (K): CB 31.500 31.500 32.368 -0.868 RESID 94 (K): H 7.575 7.575 7.578 -0.003 RESID 95 (F): N 121.711 121.711 121.403 0.308 RESID 95 (F): HA 4.610 4.610 4.210 0.400 RESID 95 (F): CA 59.700 59.700 61.836 -2.136 RESID 95 (F): CB 39.000 39.000 39.272 -0.272 RESID 95 (F): H 7.467 7.467 8.305 -0.838 RESID 96 (V): N 119.674 119.674 119.061 0.613 RESID 96 (V): HA 3.130 3.130 3.598 -0.468 RESID 96 (V): CA 66.900 66.900 66.707 0.193 RESID 96 (V): CB 31.000 31.000 31.744 -0.744 RESID 96 (V): H 8.186 8.186 8.045 0.141 RESID 97 (T): N 117.086 117.086 115.817 1.269 RESID 97 (T): HA 4.300 4.300 4.013 0.287 RESID 97 (T): CA 65.600 65.600 66.556 -0.956 RESID 97 (T): CB 68.300 68.300 68.398 -0.098 RESID 97 (T): H 8.470 8.470 8.426 0.044 RESID 98 (A): N 126.429 126.429 124.516 1.913 RESID 98 (A): HA 4.170 4.170 4.046 0.124 RESID 98 (A): CA 55.100 55.100 54.921 0.179 RESID 98 (A): CB 16.700 16.700 17.821 -1.121 RESID 98 (A): H 7.842 7.842 8.377 -0.535 RESID 99 (I): N 121.241 121.241 119.365 1.876 RESID 99 (I): HA 3.480 3.480 3.486 -0.006 RESID 99 (I): CA 64.000 64.000 65.294 -1.294 RESID 99 (I): CB 35.200 35.200 37.818 -2.618 RESID 99 (I): H 7.937 7.937 7.710 0.227 RESID 100 (E): N 118.069 118.069 119.026 -0.957 RESID 100 (E): HA 3.720 3.720 3.920 -0.200 RESID 100 (E): CA 59.000 59.000 59.196 -0.196 RESID 100 (E): CB 29.300 29.300 29.330 -0.030 RESID 100 (E): H 8.458 8.458 7.684 0.774 RESID 101 (G): N 107.210 107.210 107.096 0.114 RESID 101 (G): CA 46.900 46.900 45.991 0.909 RESID 101 (G): H 8.411 8.411 7.689 0.722 RESID 102 (E): N 121.134 121.134 121.871 -0.737 RESID 102 (E): HA 4.180 4.180 3.852 0.328 RESID 102 (E): CA 57.800 57.800 58.421 -0.621 RESID 102 (E): CB 28.700 28.700 29.223 -0.523 RESID 102 (E): H 8.344 8.344 8.730 -0.386 RESID 103 (A): N 121.862 121.862 119.586 2.276 RESID 103 (A): HA 4.050 4.050 3.862 0.188 RESID 103 (A): CA 56.000 56.000 54.309 1.691 RESID 103 (A): CB 16.500 16.500 19.057 -2.557 RESID 103 (A): H 9.325 9.325 7.422 1.903 RESID 104 (T): N 110.782 110.782 111.138 -0.356 RESID 104 (T): HA 4.330 4.330 3.750 0.580 RESID 104 (T): CA 67.000 67.000 64.771 2.229 RESID 104 (T): CB 68.100 68.100 67.549 0.551 RESID 104 (T): H 7.796 7.796 7.977 -0.181 RESID 105 (K): N 123.041 123.041 120.079 2.962 RESID 105 (K): HA 4.050 4.050 4.575 -0.525 RESID 105 (K): CA 59.200 59.200 56.380 2.820 RESID 105 (K): CB 32.200 32.200 33.903 -1.702 RESID 105 (K): H 7.728 7.728 8.519 -0.791 RESID 106 (L): N 117.015 117.015 117.936 -0.921 RESID 106 (L): HA 4.510 4.510 4.928 -0.418 RESID 106 (L): CA 54.200 54.200 55.602 -1.402 RESID 106 (L): CB 42.300 42.300 43.133 -0.833 RESID 106 (L): H 7.768 7.768 7.884 -0.116 RESID 107 (K): N 122.173 122.173 120.002 2.171 RESID 107 (K): HA 3.920 3.920 3.940 -0.020 RESID 107 (K): CA 60.900 60.900 59.709 1.191 RESID 107 (K): CB 32.500 32.500 32.104 0.396 RESID 107 (K): H 7.452 7.452 8.370 -0.918 RESID 108 (K): N 114.243 114.243 116.074 -1.831 RESID 108 (K): HA 4.600 4.600 4.279 0.321 RESID 108 (K): CA 56.800 56.800 57.873 -1.073 RESID 108 (K): CB 32.800 32.800 32.946 -0.146 RESID 108 (K): H 8.735 8.735 7.554 1.181 RESID 109 (T): N 106.918 106.918 112.669 -5.751 RESID 109 (T): HA 4.410 4.410 4.139 0.271 RESID 109 (T): CA 61.500 61.500 60.717 0.783 RESID 109 (T): CB 69.700 69.700 66.806 2.894 RESID 109 (T): H 7.530 7.530 7.590 -0.060 RESID 110 (G): N 111.753 111.753 110.549 1.204 RESID 110 (G): CA 45.200 45.200 45.611 -0.411 RESID 110 (G): H 9.066 9.066 7.633 1.433 RESID 111 (S): N 118.638 118.638 116.070 2.568 RESID 111 (S): HA 4.930 4.930 4.136 0.794 RESID 111 (S): CA 56.600 56.600 58.017 -1.417 RESID 111 (S): CB 66.400 66.400 64.066 2.334 RESID 111 (S): H 8.709 8.709 8.294 0.415 RESID 112 (S): N 116.928 116.928 117.914 -0.986 RESID 112 (S): CA 61.200 61.200 59.986 1.214 RESID 112 (S): CB 62.500 62.500 63.391 -0.891 RESID 112 (S): H 9.082 9.082 8.730 0.352 RESID 113 (G): CA 46.300 46.300 46.236 0.064 RESID 114 (E): N 122.746 122.746 122.769 -0.023 RESID 114 (E): HA 3.750 3.750 4.040 -0.290 RESID 114 (E): CA 59.000 59.000 58.766 0.235 RESID 114 (E): CB 28.900 28.900 29.396 -0.496 RESID 114 (E): H 7.628 7.628 7.798 -0.170 RESID 115 (F): N 118.328 118.328 118.760 -0.432 RESID 115 (F): HA 4.420 4.420 4.204 0.216 RESID 115 (F): CA 61.500 61.500 62.147 -0.647 RESID 115 (F): CB 36.900 36.900 38.689 -1.789 RESID 115 (F): H 7.102 7.102 7.908 -0.806 RESID 116 (S): N 115.349 115.349 114.402 0.947 RESID 116 (S): HA 4.510 4.510 4.266 0.244 RESID 116 (S): CA 61.700 61.700 61.357 0.343 RESID 116 (S): CB 62.800 62.800 63.077 -0.277 RESID 116 (S): H 8.940 8.940 8.092 0.848 RESID 117 (A): N 122.730 122.730 124.842 -2.112 RESID 117 (A): HA 4.270 4.270 4.070 0.200 RESID 117 (A): CA 54.800 54.800 55.057 -0.257 RESID 117 (A): CB 17.400 17.400 18.143 -0.743 RESID 117 (A): H 7.501 7.501 8.030 -0.529 RESID 118 (M): N 118.754 118.754 117.168 1.586 RESID 118 (M): HA 3.950 3.950 4.084 -0.134 RESID 118 (M): CA 60.300 60.300 59.699 0.601 RESID 118 (M): CB 31.500 31.500 32.656 -1.156 RESID 118 (M): H 7.812 7.812 8.536 -0.724 RESID 119 (Y): N 119.385 119.385 118.886 0.499 RESID 119 (Y): HA 4.350 4.350 4.275 0.075 RESID 119 (Y): CA 61.300 61.300 60.902 0.398 RESID 119 (Y): CB 37.200 37.200 38.607 -1.407 RESID 119 (Y): H 8.213 8.213 7.715 0.498 RESID 120 (N): N 116.665 116.665 119.074 -2.409 RESID 120 (N): HA 4.150 4.150 4.336 -0.186 RESID 120 (N): CA 56.200 56.200 56.074 0.126 RESID 120 (N): CB 37.500 37.500 38.253 -0.753 RESID 120 (N): H 8.592 8.592 8.355 0.237 RESID 121 (M): N 118.788 118.788 118.513 0.275 RESID 121 (M): HA 4.250 4.250 4.150 0.100 RESID 121 (M): CA 59.500 59.500 58.130 1.370 RESID 121 (M): CB 33.800 33.800 31.646 2.154 RESID 121 (M): H 7.900 7.900 7.686 0.214 RESID 122 (M): N 118.670 118.670 119.312 -0.642 RESID 122 (M): HA 3.950 3.950 4.025 -0.075 RESID 122 (M): CA 60.300 60.300 58.759 1.541 RESID 122 (M): CB 33.400 33.400 32.100 1.300 RESID 122 (M): H 7.813 7.813 7.372 0.441 RESID 123 (L): N 118.865 118.865 118.259 0.606 RESID 123 (L): HA 3.910 3.910 3.928 -0.018 RESID 123 (L): CA 57.500 57.500 57.857 -0.357 RESID 123 (L): CB 41.500 41.500 41.771 -0.271 RESID 123 (L): H 7.941 7.941 7.160 0.781 RESID 124 (E): N 121.088 121.088 119.765 1.323 RESID 124 (E): HA 3.950 3.950 4.020 -0.070 RESID 124 (E): CA 59.300 59.300 59.279 0.021 RESID 124 (E): CB 29.000 29.000 29.818 -0.818 RESID 124 (E): H 8.398 8.398 7.556 0.842 RESID 125 (V): N 112.092 112.092 118.403 -6.311 RESID 125 (V): HA 4.000 4.000 3.586 0.414 RESID 125 (V): CA 63.100 63.100 64.985 -1.885 RESID 125 (V): CB 31.200 31.200 30.201 0.999 RESID 125 (V): H 7.682 7.682 8.785 -1.103 RESID 126 (S): N 116.396 116.396 116.034 0.362 RESID 126 (S): CA 63.300 63.300 61.755 1.545 RESID 126 (S): CB 62.800 62.800 62.857 -0.057 RESID 126 (S): H 7.410 7.410 7.463 -0.053 RESID 127 (G): N 107.199 107.199 109.319 -2.120 RESID 127 (G): CA 48.100 48.100 47.725 0.375 RESID 127 (G): H 7.321 7.321 8.193 -0.872 RESID 128 (P): HA 4.310 4.310 4.295 0.015 RESID 128 (P): CA 64.800 64.800 65.570 -0.770 RESID 128 (P): CB 32.000 32.000 31.449 0.551 RESID 129 (L): N 113.172 113.172 114.352 -1.180 RESID 129 (L): HA 3.900 3.900 4.210 -0.310 RESID 129 (L): CA 57.400 57.400 56.431 0.969 RESID 129 (L): CB 41.000 41.000 41.564 -0.564 RESID 129 (L): H 6.913 6.913 7.465 -0.552 RESID 130 (E): N 121.331 121.331 121.193 0.138 RESID 130 (E): HA 4.120 4.120 4.006 0.114 RESID 130 (E): CA 59.300 59.300 59.434 -0.134 RESID 130 (E): CB 28.500 28.500 29.321 -0.821 RESID 130 (E): H 8.203 8.203 8.380 -0.177 RESID 131 (E): HA 3.970 3.970 4.082 -0.112 RESID 131 (E): CA 58.500 58.500 58.447 0.053 RESID 131 (E): CB 29.200 29.200 29.266 -0.066 RESID 132 (L): N 115.804 115.804 120.408 -4.604 RESID 132 (L): HA 3.910 3.910 4.327 -0.417 RESID 132 (L): CA 53.100 53.100 55.946 -2.845 RESID 132 (L): CB 41.200 41.200 43.441 -2.241 RESID 132 (L): H 6.977 6.977 7.418 -0.441 RESID 133 (G): N 105.653 105.653 104.714 0.939 RESID 133 (G): CA 45.100 45.100 44.538 0.562 RESID 133 (G): H 7.484 7.484 7.678 -0.194 RESID 134 (V): CA 62.900 62.900 61.507 1.393 RESID 134 (V): CB 31.800 31.800 34.663 -2.864 RESID 137 (M): CA 58.100 58.100 55.970 2.130 RESID 138 (T): N 115.359 115.359 112.776 2.583 RESID 138 (T): CA 67.100 67.100 64.919 2.181 RESID 138 (T): H 9.225 9.225 8.111 1.114 RESID 139 (K): N 123.109 123.109 122.004 1.105 RESID 139 (K): HA 4.200 4.200 4.059 0.141 RESID 139 (K): CA 57.900 57.900 60.205 -2.305 RESID 139 (K): CB 31.600 31.600 32.101 -0.501 RESID 139 (K): H 8.172 8.172 7.650 0.522 RESID 140 (T): N 115.472 115.472 117.064 -1.592 RESID 140 (T): HA 4.000 4.000 4.051 -0.051 RESID 140 (T): CA 67.000 67.000 66.318 0.682 RESID 140 (T): CB 68.200 68.200 68.618 -0.418 RESID 140 (T): H 8.063 8.063 7.614 0.449 RESID 141 (V): N 121.319 121.319 120.956 0.363 RESID 141 (V): HA 3.630 3.630 3.749 -0.119 RESID 141 (V): CA 67.200 67.200 66.420 0.780 RESID 141 (V): CB 31.500 31.500 31.024 0.476 RESID 141 (V): H 7.753 7.753 7.518 0.235 RESID 142 (T): N 114.753 114.753 116.225 -1.472 RESID 142 (T): HA 4.380 4.380 4.253 0.127 RESID 142 (T): CA 65.900 65.900 66.577 -0.677 RESID 142 (T): CB 67.800 67.800 68.543 -0.744 RESID 142 (T): H 8.965 8.965 8.353 0.612 RESID 143 (D): N 123.699 123.699 122.823 0.876 RESID 143 (D): HA 4.410 4.410 4.414 -0.004 RESID 143 (D): CA 56.800 56.800 57.128 -0.328 RESID 143 (D): CB 39.000 39.000 40.561 -1.561 RESID 143 (D): H 9.254 9.254 8.519 0.735 RESID 144 (A): N 122.856 122.856 121.556 1.300 RESID 144 (A): HA 4.340 4.340 4.090 0.250 RESID 144 (A): CA 54.700 54.700 54.864 -0.164 RESID 144 (A): CB 19.200 19.200 18.506 0.694 RESID 144 (A): H 7.668 7.668 7.787 -0.119 RESID 145 (A): N 119.307 119.307 120.051 -0.744 RESID 145 (A): HA 4.540 4.540 4.185 0.355 RESID 145 (A): CA 52.700 52.700 54.499 -1.799 RESID 145 (A): CB 18.200 18.200 18.471 -0.271 RESID 145 (A): H 7.718 7.718 7.681 0.037 RESID 146 (E): N 115.837 115.837 118.273 -2.436 RESID 146 (E): HA 4.190 4.190 3.960 0.230 RESID 146 (E): CA 57.300 57.300 58.804 -1.504 RESID 146 (E): CB 29.100 29.100 29.495 -0.395 RESID 146 (E): H 7.491 7.491 7.916 -0.425 RESID 147 (Q): N 115.066 115.066 117.314 -2.248 RESID 147 (Q): HA 4.200 4.200 4.154 0.046 RESID 147 (Q): CA 55.300 55.300 56.608 -1.308 RESID 147 (Q): CB 30.100 30.100 29.507 0.593 RESID 147 (Q): H 7.248 7.248 7.584 -0.336 RESID 148 (H): N 119.398 119.398 118.417 0.981 RESID 148 (H): HA 5.000 5.000 4.630 0.370 RESID 148 (H): CA 52.500 52.500 54.119 -1.619 RESID 148 (H): CB 31.600 31.600 29.241 2.359 RESID 148 (H): H 7.747 7.747 7.603 0.144 RESID 149 (P): HA 4.470 4.470 4.418 0.052 RESID 149 (P): CA 62.300 62.300 63.800 -1.500 RESID 149 (P): CB 32.300 32.300 31.596 0.704 RESID 150 (T): N 108.042 108.042 118.834 -10.792 RESID 150 (T): HA 4.040 4.040 3.770 0.270 RESID 150 (T): CA 60.700 60.700 65.026 -4.326 RESID 150 (T): CB 68.400 68.400 68.478 -0.078 RESID 150 (T): H 7.864 7.864 8.347 -0.483 RESID 151 (T): N 134.400 134.400 109.590 24.810 RESID 151 (T): HA 4.550 4.550 4.519 0.031 RESID 151 (T): CA 60.400 60.400 60.750 -0.350 RESID 151 (T): CB 68.900 68.900 68.792 0.108 RESID 151 (T): H 6.900 6.900 7.605 -0.705 RESID 152 (T): N 108.396 108.396 114.805 -6.409 RESID 152 (T): HA 4.290 4.290 4.468 -0.178 RESID 152 (T): CA 57.700 57.700 59.404 -1.704 RESID 152 (T): CB 71.500 71.500 69.954 1.546 RESID 152 (T): H 7.104 7.104 7.528 -0.424 RESID 153 (A): N 122.816 122.816 122.889 -0.073 RESID 153 (A): HA 3.030 3.030 3.805 -0.775 RESID 153 (A): CA 54.700 54.700 55.933 -1.233 RESID 153 (A): CB 18.800 18.800 18.125 0.675 RESID 153 (A): H 7.580 7.580 8.181 -0.601 RESID 154 (E): N 113.788 113.788 118.863 -5.075 RESID 154 (E): HA 3.740 3.740 4.185 -0.445 RESID 154 (E): CA 59.800 59.800 57.503 2.297 RESID 154 (E): CB 28.300 28.300 29.247 -0.947 RESID 154 (E): H 8.544 8.544 8.539 0.005 RESID 155 (G): N 108.136 108.136 109.244 -1.108 RESID 155 (G): CA 46.900 46.900 47.127 -0.227 RESID 155 (G): H 7.973 7.973 7.713 0.260 RESID 156 (I): N 119.992 119.992 122.970 -2.978 RESID 156 (I): HA 3.700 3.700 3.665 0.035 RESID 156 (I): CA 61.400 61.400 65.338 -3.938 RESID 156 (I): CB 34.700 34.700 38.037 -3.337 RESID 156 (I): H 7.688 7.688 8.675 -0.987 RESID 157 (L): N 118.638 118.638 119.325 -0.687 RESID 157 (L): HA 3.890 3.890 3.907 -0.017 RESID 157 (L): CA 58.100 58.100 58.225 -0.125 RESID 157 (L): CB 40.700 40.700 41.367 -0.666 RESID 157 (L): H 8.535 8.535 7.662 0.873 RESID 158 (E): N 119.400 119.400 119.214 0.186 RESID 158 (E): HA 3.960 3.960 4.080 -0.120 RESID 158 (E): CA 58.200 58.200 59.081 -0.881 RESID 158 (E): CB 27.100 27.100 29.990 -2.890 RESID 158 (E): H 7.606 7.606 7.786 -0.180 RESID 159 (I): N 122.226 122.226 120.303 1.923 RESID 159 (I): HA 3.470 3.470 3.616 -0.146 RESID 159 (I): CA 66.000 66.000 64.226 1.774 RESID 159 (I): CB 38.500 38.500 37.776 0.724 RESID 159 (I): H 8.285 8.285 8.621 -0.336 RESID 160 (A): N 121.722 121.722 122.908 -1.186 RESID 160 (A): HA 3.900 3.900 4.026 -0.126 RESID 160 (A): CA 55.000 55.000 54.883 0.117 RESID 160 (A): CB 17.900 17.900 17.881 0.019 RESID 160 (A): H 9.171 9.171 8.387 0.784 RESID 161 (K): N 117.720 117.720 118.688 -0.968 RESID 161 (K): HA 3.870 3.870 3.981 -0.111 RESID 161 (K): CA 59.500 59.500 59.316 0.184 RESID 161 (K): CB 31.600 31.600 32.267 -0.667 RESID 161 (K): H 7.661 7.661 7.385 0.276 RESID 162 (I): N 122.241 122.241 119.182 3.059 RESID 162 (I): HA 3.710 3.710 3.795 -0.085 RESID 162 (I): CA 65.100 65.100 64.225 0.875 RESID 162 (I): CB 38.100 38.100 38.062 0.038 RESID 162 (I): H 7.587 7.587 7.709 -0.122 RESID 163 (M): N 120.758 120.758 119.094 1.664 RESID 163 (M): HA 3.790 3.790 4.023 -0.233 RESID 163 (M): CA 60.200 60.200 59.494 0.706 RESID 163 (M): CB 32.200 32.200 32.391 -0.191 RESID 163 (M): H 8.581 8.581 7.413 1.168 RESID 164 (K): N 118.723 118.723 117.925 0.798 RESID 164 (K): HA 3.750 3.750 3.993 -0.243 RESID 164 (K): CA 60.300 60.300 60.072 0.228 RESID 164 (K): CB 31.800 31.800 32.079 -0.279 RESID 164 (K): H 9.221 9.221 7.982 1.239 RESID 165 (T): N 115.639 115.639 113.934 1.705 RESID 165 (T): HA 4.270 4.270 3.961 0.309 RESID 165 (T): CA 66.400 66.400 67.537 -1.137 RESID 165 (T): CB 68.200 68.200 68.416 -0.216 RESID 165 (T): H 8.336 8.336 7.545 0.791 RESID 166 (K): N 121.525 121.525 121.407 0.118 RESID 166 (K): HA 4.170 4.170 4.240 -0.070 RESID 166 (K): CA 58.800 58.800 58.587 0.213 RESID 166 (K): CB 30.600 30.600 31.732 -1.132 RESID 166 (K): H 7.357 7.357 7.518 -0.161 RESID 167 (L): N 117.600 117.600 121.964 -4.364 RESID 167 (L): HA 3.890 3.890 4.019 -0.129 RESID 167 (L): CA 58.100 58.100 58.200 -0.101 RESID 167 (L): CB 42.000 42.000 42.114 -0.114 RESID 167 (L): H 8.090 8.090 7.893 0.197 RESID 168 (Q): N 117.484 117.484 117.192 0.292 RESID 168 (Q): HA 4.110 4.110 4.215 -0.105 RESID 168 (Q): CA 58.300 58.300 58.138 0.162 RESID 168 (Q): CB 27.600 27.600 29.142 -1.542 RESID 168 (Q): H 8.793 8.793 7.765 1.028 RESID 169 (R): N 121.344 121.344 120.694 0.650 RESID 169 (R): HA 4.230 4.230 4.036 0.194 RESID 169 (R): CA 59.400 59.400 59.715 -0.315 RESID 169 (R): CB 29.100 29.100 30.152 -1.052 RESID 169 (R): H 8.051 8.051 7.810 0.241 RESID 170 (V): N 120.397 120.397 119.191 1.206 RESID 170 (V): HA 3.760 3.760 3.680 0.080 RESID 170 (V): CA 66.300 66.300 66.723 -0.423 RESID 170 (V): CB 31.600 31.600 31.782 -0.182 RESID 170 (V): H 7.911 7.911 7.789 0.122 RESID 171 (H): N 122.970 122.970 117.274 5.696 RESID 171 (H): HA 4.010 4.010 4.388 -0.378 RESID 171 (H): CA 60.300 60.300 60.092 0.208 RESID 171 (H): CB 29.600 29.600 29.673 -0.073 RESID 171 (H): H 9.281 9.281 7.582 1.699 RESID 172 (T): N 115.729 115.729 117.145 -1.416 RESID 172 (T): HA 4.360 4.360 4.173 0.187 RESID 172 (T): CA 67.100 67.100 67.407 -0.307 RESID 172 (T): CB 68.600 68.600 68.336 0.264 RESID 172 (T): H 8.977 8.977 8.597 0.380 RESID 173 (K): N 119.978 119.978 121.921 -1.943 RESID 173 (K): HA 4.200 4.200 3.934 0.266 RESID 173 (K): CA 59.500 59.500 59.860 -0.360 RESID 173 (K): CB 32.100 32.100 32.424 -0.324 RESID 173 (K): H 7.959 7.959 8.498 -0.539 RESID 174 (N): N 116.606 116.606 117.216 -0.610 RESID 174 (N): HA 4.450 4.450 4.403 0.047 RESID 174 (N): CA 57.500 57.500 55.784 1.716 RESID 174 (N): CB 40.000 40.000 38.286 1.714 RESID 174 (N): H 7.640 7.640 7.712 -0.072 RESID 175 (Y): N 122.163 122.163 122.390 -0.227 RESID 175 (Y): HA 4.030 4.030 4.143 -0.113 RESID 175 (Y): CA 61.100 61.100 62.022 -0.922 RESID 175 (Y): CB 38.000 38.000 38.425 -0.425 RESID 175 (Y): H 9.079 9.079 8.213 0.866 RESID 176 (C): N 116.655 116.655 117.503 -0.848 RESID 176 (C): HA 4.740 4.740 4.242 0.498 RESID 176 (C): CA 58.800 58.800 62.308 -3.508 RESID 176 (C): CB 39.300 39.300 25.814 13.486 RESID 176 (C): H 8.799 8.799 8.689 0.110 RESID 177 (A): N 120.661 120.661 121.004 -0.343 RESID 177 (A): HA 4.080 4.080 4.105 -0.025 RESID 177 (A): CA 54.500 54.500 54.382 0.118 RESID 177 (A): CB 18.800 18.800 18.434 0.366 RESID 177 (A): H 7.337 7.337 7.651 -0.314 RESID 178 (L): N 120.820 120.820 120.976 -0.156 RESID 178 (L): HA 3.850 3.850 3.951 -0.101 RESID 178 (L): CA 57.500 57.500 57.393 0.107 RESID 178 (L): CB 41.700 41.700 41.751 -0.051 RESID 178 (L): H 8.075 8.075 7.023 1.052 RESID 179 (E): N 117.503 117.503 117.777 -0.274 RESID 179 (E): HA 3.510 3.510 3.724 -0.214 RESID 179 (E): CA 57.900 57.900 58.390 -0.490 RESID 179 (E): CB 26.400 26.400 28.581 -2.181 RESID 179 (E): H 8.066 8.066 7.472 0.594 RESID 180 (K): N 118.823 118.823 120.075 -1.252 RESID 180 (K): HA 4.270 4.270 4.270 0.000 RESID 180 (K): CA 57.300 57.300 58.978 -1.678 RESID 180 (K): CB 32.000 32.000 32.394 -0.394 RESID 180 (K): H 7.424 7.424 7.450 -0.026 RESID 181 (K): N 118.403 118.403 118.387 0.016 RESID 181 (K): HA 3.990 3.990 4.013 -0.023 RESID 181 (K): CA 57.900 57.900 58.810 -0.910 RESID 181 (K): CB 31.600 31.600 32.288 -0.688 RESID 181 (K): H 7.381 7.381 7.598 -0.217 RESID 182 (K): N 116.472 116.472 116.574 -0.102 RESID 182 (K): HA 4.030 4.030 4.076 -0.046 RESID 182 (K): CA 57.900 57.900 58.070 -0.170 RESID 182 (K): CB 32.700 32.700 32.787 -0.087 RESID 182 (K): H 7.374 7.374 7.569 -0.195 RESID 183 (N): N 114.082 114.082 113.029 1.053 RESID 183 (N): HA 5.050 5.050 5.035 0.015 RESID 183 (N): CA 49.700 49.700 51.684 -1.984 RESID 183 (N): CB 39.100 39.100 40.326 -1.226 RESID 183 (N): H 7.643 7.643 7.604 0.039 RESID 184 (P): HA 4.600 4.600 4.459 0.141 RESID 184 (P): CA 64.100 64.100 64.660 -0.560 RESID 184 (P): CB 31.900 31.900 31.959 -0.059 RESID 185 (N): N 114.209 114.209 114.688 -0.479 RESID 185 (N): HA 4.820 4.820 4.581 0.239 RESID 185 (N): CA 52.600 52.600 53.512 -0.912 RESID 185 (N): CB 38.300 38.300 38.148 0.152 RESID 185 (N): H 7.866 7.866 8.167 -0.301 RESID 186 (F): N 122.429 122.429 123.167 -0.738 RESID 186 (F): HA 4.350 4.350 4.436 -0.086 RESID 186 (F): CA 58.800 58.800 59.108 -0.308 RESID 186 (F): CB 39.600 39.600 38.840 0.760 RESID 186 (F): H 8.035 8.035 7.491 0.544 RESID 187 (T): N 120.308 120.308 121.453 -1.145 RESID 187 (T): HA 4.110 4.110 4.049 0.061 RESID 187 (T): CA 59.700 59.700 61.580 -1.880 RESID 187 (T): CB 70.400 70.400 71.742 -1.342 RESID 187 (T): H 7.687 7.687 7.938 -0.251 RESID 188 (D): N 122.010 122.010 121.297 0.713 RESID 188 (D): HA 4.380 4.380 4.692 -0.312 RESID 188 (D): CA 54.000 54.000 53.232 0.768 RESID 188 (D): CB 45.000 45.000 42.407 2.594 RESID 188 (D): H 7.732 7.732 7.730 0.002 RESID 189 (E): N 127.772 127.772 119.365 8.407 RESID 189 (E): HA 4.000 4.000 4.064 -0.064 RESID 189 (E): CA 58.900 58.900 59.077 -0.177 RESID 189 (E): CB 28.900 28.900 29.865 -0.965 RESID 189 (E): H 9.002 9.002 8.543 0.459 RESID 190 (K): N 117.753 117.753 118.692 -0.939 RESID 190 (K): HA 4.230 4.230 4.156 0.074 RESID 190 (K): CA 57.600 57.600 57.388 0.212 RESID 190 (K): CB 31.900 31.900 32.610 -0.710 RESID 190 (K): H 9.144 9.144 8.002 1.142 RESID 191 (C): N 115.894 115.894 117.939 -2.045 RESID 191 (C): HA 4.970 4.970 4.525 0.445 RESID 191 (C): CA 52.800 52.800 58.119 -5.319 RESID 191 (C): CB 38.300 38.300 27.917 10.383 RESID 191 (C): H 7.999 7.999 7.671 0.328 RESID 192 (K): N 121.894 121.894 122.734 -0.840 RESID 192 (K): HA 4.290 4.290 4.132 0.158 RESID 192 (K): CA 56.600 56.600 56.537 0.063 RESID 192 (K): CB 32.600 32.600 33.167 -0.567 RESID 192 (K): H 7.718 7.718 8.294 -0.576 RESID 193 (N): N 118.976 118.976 121.854 -2.878 RESID 193 (N): HA 4.790 4.790 4.597 0.193 RESID 193 (N): CA 53.000 53.000 53.230 -0.230 RESID 193 (N): CB 38.500 38.500 38.492 0.008 RESID 193 (N): H 8.497 8.497 8.453 0.044 N HA C CA CB H RESID 31 (K): -4.438 0.068 ----- -1.047 0.642 1.182 RESID 32 (G): -4.159 ----- ----- 0.847 ----- 0.193 RESID 33 (E): 2.359 -0.022 ----- -0.578 -0.437 0.183 RESID 34 (T): -0.005 0.219 ----- 0.619 -0.012 -0.552 RESID 35 (K): -1.821 -0.544 ----- 0.239 -0.540 -0.750 RESID 36 (I): 1.127 -0.374 ----- 0.976 0.390 -0.307 RESID 37 (I): -3.619 0.082 ----- -0.720 1.317 -0.355 RESID 38 (L): -1.141 0.200 ----- -0.561 -1.259 0.384 RESID 39 (E): -0.548 -0.060 ----- 0.463 -1.031 0.999 RESID 40 (R): 1.310 0.187 ----- -1.128 -0.557 -0.828 RESID 41 (S): 0.563 -0.078 ----- 0.615 -0.178 0.270 RESID 42 (A): 1.175 -0.535 ----- 0.609 -1.105 0.821 RESID 43 (K): 0.979 0.036 ----- -1.469 -1.014 -0.013 RESID 44 (D): -0.502 -0.064 ----- 0.193 -0.891 0.468 RESID 45 (I): -1.528 0.062 ----- 0.078 0.412 -0.004 RESID 46 (T): 3.336 0.171 ----- -0.197 -1.002 -0.172 RESID 47 (D): 0.019 0.067 ----- 0.088 -1.523 0.944 RESID 48 (E): 2.170 0.109 ----- -0.625 -0.349 -0.055 RESID 49 (I): 1.303 -0.192 ----- 1.979 0.043 1.256 RESID 50 (N): -0.435 0.171 ----- -0.230 -1.254 0.615 RESID 51 (K): 2.484 0.091 ----- 0.034 -0.537 0.542 RESID 52 (I): 2.479 -0.194 ----- 2.820 1.800 0.882 RESID 53 (K): -1.907 0.459 ----- 0.816 0.469 0.705 RESID 54 (K): 3.115 0.236 ----- -0.727 -0.473 0.135 RESID 55 (D): 1.260 -0.072 ----- -0.417 -0.578 1.051 RESID 56 (A): 0.878 -0.750 ----- -0.078 -1.654 0.540 RESID 57 (A): 0.858 0.300 ----- 0.045 -1.073 -0.503 RESID 58 (D): 0.653 -0.051 ----- 0.088 -1.026 0.188 RESID 59 (N): 0.405 0.026 ----- -0.339 0.353 -0.275 RESID 60 (N): 1.137 -0.015 ----- 0.077 0.357 0.421 RESID 61 (V): 0.828 -0.200 ----- -0.014 -0.915 0.489 RESID 62 (N): 3.132 -0.063 ----- -1.870 0.502 -0.224 RESID 63 (F): -0.808 ----- ----- 0.308 -0.945 0.644 RESID 64 (A): -0.447 0.278 ----- -0.497 -0.334 -0.058 RESID 65 (A): -1.950 0.073 ----- -0.837 0.125 0.615 RESID 66 (F): -0.633 0.122 ----- -0.106 0.296 -0.274 RESID 67 (T): 1.874 0.180 ----- -0.784 -0.108 0.053 RESID 68 (D): 1.205 0.077 ----- -0.174 0.484 0.629 RESID 69 (S): -5.514 -0.194 ----- -0.259 -1.549 0.373 RESID 70 (E): -0.037 -0.084 ----- 0.160 -0.755 0.035 RESID 71 (T): -1.797 0.276 ----- -0.906 0.673 -0.447 RESID 72 (G): 0.041 ----- ----- 0.755 ----- 0.274 RESID 73 (S): -2.054 -0.146 ----- 0.291 -0.485 -0.090 RESID 75 (V): 1.669 -0.109 ----- 0.005 -1.344 -0.132 RESID 76 (S): -1.926 -0.338 ----- 1.271 -0.170 -0.188 RESID 77 (E): -0.023 0.171 ----- -1.444 -0.361 0.031 RESID 78 (N): 5.889 0.268 ----- -1.142 0.675 -0.112 RESID 79 (S): ----- ----- ----- -1.828 -0.983 ----- RESID 80 (F): -1.350 0.005 ----- -0.223 -0.625 -0.017 RESID 81 (I): 2.044 0.280 ----- -0.223 0.021 -0.148 RESID 82 (L): -1.696 0.391 ----- 0.018 1.413 0.125 RESID 83 (E): -2.107 -0.249 ----- -0.286 -0.688 -0.637 RESID 84 (A): 0.591 -0.170 ----- -0.363 0.412 0.479 RESID 85 (K): -1.447 0.044 ----- 1.396 -0.080 0.817 RESID 86 (V): 3.370 -0.280 ----- 1.698 -0.021 0.999 RESID 87 (R): 3.149 0.080 ----- -0.379 0.898 0.995 RESID 88 (A): 0.358 -0.295 ----- -0.033 -0.219 1.204 RESID 89 (T): -9.870 0.307 ----- -1.139 -0.811 0.710 RESID 90 (T): 3.855 0.346 ----- 0.813 -0.205 -0.337 RESID 91 (V): 1.064 0.209 ----- 0.056 0.713 0.106 RESID 92 (A): 1.411 0.319 ----- -0.753 1.350 0.637 RESID 93 (E): 1.863 -0.201 ----- 0.597 -0.851 0.265 RESID 94 (K): -0.955 0.055 ----- 0.029 -0.868 -0.003 RESID 95 (F): 0.308 0.400 ----- -2.136 -0.272 -0.838 RESID 96 (V): 0.613 -0.468 ----- 0.193 -0.744 0.141 RESID 97 (T): 1.269 0.287 ----- -0.956 -0.098 0.044 RESID 98 (A): 1.913 0.124 ----- 0.179 -1.121 -0.535 RESID 99 (I): 1.876 -0.006 ----- -1.294 -2.618 0.227 RESID 100 (E): -0.957 -0.200 ----- -0.196 -0.030 0.774 RESID 101 (G): 0.114 ----- ----- 0.909 ----- 0.722 RESID 102 (E): -0.737 0.328 ----- -0.621 -0.523 -0.386 RESID 103 (A): 2.276 0.188 ----- 1.691 -2.557 1.903 RESID 104 (T): -0.356 0.580 ----- 2.229 0.551 -0.181 RESID 105 (K): 2.962 -0.525 ----- 2.820 -1.702 -0.791 RESID 106 (L): -0.921 -0.418 ----- -1.402 -0.833 -0.116 RESID 107 (K): 2.171 -0.020 ----- 1.191 0.396 -0.918 RESID 108 (K): -1.831 0.321 ----- -1.073 -0.146 1.181 RESID 109 (T): -5.751 0.271 ----- 0.783 2.894 -0.060 RESID 110 (G): 1.204 ----- ----- -0.411 ----- 1.433 RESID 111 (S): 2.568 0.794 ----- -1.417 2.334 0.415 RESID 112 (S): -0.986 ----- ----- 1.214 -0.891 0.352 RESID 113 (G): ----- ----- ----- 0.064 ----- ----- RESID 114 (E): -0.023 -0.290 ----- 0.235 -0.496 -0.170 RESID 115 (F): -0.432 0.216 ----- -0.647 -1.789 -0.806 RESID 116 (S): 0.947 0.244 ----- 0.343 -0.277 0.848 RESID 117 (A): -2.112 0.200 ----- -0.257 -0.743 -0.529 RESID 118 (M): 1.586 -0.134 ----- 0.601 -1.156 -0.724 RESID 119 (Y): 0.499 0.075 ----- 0.398 -1.407 0.498 RESID 120 (N): -2.409 -0.186 ----- 0.126 -0.753 0.237 RESID 121 (M): 0.275 0.100 ----- 1.370 2.154 0.214 RESID 122 (M): -0.642 -0.075 ----- 1.541 1.300 0.441 RESID 123 (L): 0.606 -0.018 ----- -0.357 -0.271 0.781 RESID 124 (E): 1.323 -0.070 ----- 0.021 -0.818 0.842 RESID 125 (V): -6.311 0.414 ----- -1.885 0.999 -1.103 RESID 126 (S): 0.362 ----- ----- 1.545 -0.057 -0.053 RESID 127 (G): -2.120 ----- ----- 0.375 ----- -0.872 RESID 128 (P): ----- 0.015 ----- -0.770 0.551 ----- RESID 129 (L): -1.180 -0.310 ----- 0.969 -0.564 -0.552 RESID 130 (E): 0.138 0.114 ----- -0.134 -0.821 -0.177 RESID 131 (E): ----- -0.112 ----- 0.053 -0.066 ----- RESID 132 (L): -4.604 -0.417 ----- -2.845 -2.241 -0.441 RESID 133 (G): 0.939 ----- ----- 0.562 ----- -0.194 RESID 134 (V): ----- ----- ----- 1.393 -2.864 ----- RESID 137 (M): ----- ----- ----- 2.130 ----- ----- RESID 138 (T): 2.583 ----- ----- 2.181 ----- 1.114 RESID 139 (K): 1.105 0.141 ----- -2.305 -0.501 0.522 RESID 140 (T): -1.592 -0.051 ----- 0.682 -0.418 0.449 RESID 141 (V): 0.363 -0.119 ----- 0.780 0.476 0.235 RESID 142 (T): -1.472 0.127 ----- -0.677 -0.744 0.612 RESID 143 (D): 0.876 -0.004 ----- -0.328 -1.561 0.735 RESID 144 (A): 1.300 0.250 ----- -0.164 0.694 -0.119 RESID 145 (A): -0.744 0.355 ----- -1.799 -0.271 0.037 RESID 146 (E): -2.436 0.230 ----- -1.504 -0.395 -0.425 RESID 147 (Q): -2.248 0.046 ----- -1.308 0.593 -0.336 RESID 148 (H): 0.981 0.370 ----- -1.619 2.359 0.144 RESID 149 (P): ----- 0.052 ----- -1.500 0.704 ----- RESID 150 (T): -10.792 0.270 ----- -4.326 -0.078 -0.483 RESID 151 (T): 24.810 0.031 ----- -0.350 0.108 -0.705 RESID 152 (T): -6.409 -0.178 ----- -1.704 1.546 -0.424 RESID 153 (A): -0.073 -0.775 ----- -1.233 0.675 -0.601 RESID 154 (E): -5.075 -0.445 ----- 2.297 -0.947 0.005 RESID 155 (G): -1.108 ----- ----- -0.227 ----- 0.260 RESID 156 (I): -2.978 0.035 ----- -3.938 -3.337 -0.987 RESID 157 (L): -0.687 -0.017 ----- -0.125 -0.666 0.873 RESID 158 (E): 0.186 -0.120 ----- -0.881 -2.890 -0.180 RESID 159 (I): 1.923 -0.146 ----- 1.774 0.724 -0.336 RESID 160 (A): -1.186 -0.126 ----- 0.117 0.019 0.784 RESID 161 (K): -0.968 -0.111 ----- 0.184 -0.667 0.276 RESID 162 (I): 3.059 -0.085 ----- 0.875 0.038 -0.122 RESID 163 (M): 1.664 -0.233 ----- 0.706 -0.191 1.168 RESID 164 (K): 0.798 -0.243 ----- 0.228 -0.279 1.239 RESID 165 (T): 1.705 0.309 ----- -1.137 -0.216 0.791 RESID 166 (K): 0.118 -0.070 ----- 0.213 -1.132 -0.161 RESID 167 (L): -4.364 -0.129 ----- -0.101 -0.114 0.197 RESID 168 (Q): 0.292 -0.105 ----- 0.162 -1.542 1.028 RESID 169 (R): 0.650 0.194 ----- -0.315 -1.052 0.241 RESID 170 (V): 1.206 0.080 ----- -0.423 -0.182 0.122 RESID 171 (H): 5.696 -0.378 ----- 0.208 -0.073 1.699 RESID 172 (T): -1.416 0.187 ----- -0.307 0.264 0.380 RESID 173 (K): -1.943 0.266 ----- -0.360 -0.324 -0.539 RESID 174 (N): -0.610 0.047 ----- 1.716 1.714 -0.072 RESID 175 (Y): -0.227 -0.113 ----- -0.922 -0.425 0.866 RESID 176 (C): -0.848 0.498 ----- -3.508 13.486 0.110 RESID 177 (A): -0.343 -0.025 ----- 0.118 0.366 -0.314 RESID 178 (L): -0.156 -0.101 ----- 0.107 -0.051 1.052 RESID 179 (E): -0.274 -0.214 ----- -0.490 -2.181 0.594 RESID 180 (K): -1.252 0.000 ----- -1.678 -0.394 -0.026 RESID 181 (K): 0.016 -0.023 ----- -0.910 -0.688 -0.217 RESID 182 (K): -0.102 -0.046 ----- -0.170 -0.087 -0.195 RESID 183 (N): 1.053 0.015 ----- -1.984 -1.226 0.039 RESID 184 (P): ----- 0.141 ----- -0.560 -0.059 ----- RESID 185 (N): -0.479 0.239 ----- -0.912 0.152 -0.301 RESID 186 (F): -0.738 -0.086 ----- -0.308 0.760 0.544 RESID 187 (T): -1.145 0.061 ----- -1.880 -1.342 -0.251 RESID 188 (D): 0.713 -0.312 ----- 0.768 2.594 0.002 RESID 189 (E): 8.407 -0.064 ----- -0.177 -0.965 0.459 RESID 190 (K): -0.939 0.074 ----- 0.212 -0.710 1.142 RESID 191 (C): -2.045 0.445 ----- -5.319 10.383 0.328 RESID 192 (K): -0.840 0.158 ----- 0.063 -0.567 -0.576 RESID 193 (N): -2.878 0.193 ----- -0.230 0.008 0.044 DATA CS_STAT_INFO N RMS: 3.184 ppm Count: 153 Average Difference: 0.012 +/- 3.194 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 159 Average Difference: -0.035 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.223 ppm Count: 161 Average Difference: 0.187 +/- 1.213 ppm DATA CS_STAT_INFO CB RMS: 1.742 ppm Count: 151 Average Difference: 0.118 +/- 1.744 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 153 Average Difference: -0.178 +/- 0.588 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 30 (L): N 118.365 118.365 123.077 -4.712 RESID 30 (L): HA 4.360 4.360 4.588 -0.228 RESID 30 (L): CA 54.400 54.400 54.609 -0.209 RESID 30 (L): CB 43.200 43.200 43.094 0.106 RESID 30 (L): H 8.544 8.544 8.373 0.171 RESID 31 (K): N 119.962 119.962 120.475 -0.513 RESID 31 (K): HA 4.660 4.660 4.512 0.148 RESID 31 (K): CA 54.500 54.500 55.392 -0.891 RESID 31 (K): CB 35.700 35.700 35.147 0.553 RESID 31 (K): H 9.499 9.499 8.135 1.364 RESID 32 (G): N 107.471 107.471 110.315 -2.844 RESID 32 (G): CA 45.900 45.900 44.700 1.200 RESID 32 (G): H 8.548 8.548 8.226 0.322 RESID 33 (E): N 124.823 124.823 119.266 5.557 RESID 33 (E): HA 4.010 4.010 4.071 -0.061 RESID 33 (E): CA 58.400 58.400 58.878 -0.478 RESID 33 (E): CB 28.800 28.800 29.622 -0.822 RESID 33 (E): H 9.049 9.049 8.769 0.280 RESID 34 (T): N 116.008 116.008 114.667 1.341 RESID 34 (T): HA 4.150 4.150 3.991 0.159 RESID 34 (T): CA 66.200 66.200 65.898 0.302 RESID 34 (T): CB 68.500 68.500 68.243 0.257 RESID 34 (T): H 7.772 7.772 8.526 -0.754 RESID 35 (K): N 119.081 119.081 120.913 -1.832 RESID 35 (K): HA 3.650 3.650 4.191 -0.541 RESID 35 (K): CA 59.400 59.400 59.084 0.316 RESID 35 (K): CB 32.300 32.300 32.789 -0.489 RESID 35 (K): H 6.838 6.838 7.520 -0.682 RESID 36 (I): N 116.476 116.476 115.256 1.220 RESID 36 (I): HA 3.740 3.740 4.145 -0.405 RESID 36 (I): CA 63.800 63.800 62.620 1.180 RESID 36 (I): CB 38.100 38.100 37.678 0.422 RESID 36 (I): H 7.020 7.020 7.338 -0.318 RESID 37 (I): N 119.272 119.272 122.946 -3.674 RESID 37 (I): HA 3.690 3.690 3.605 0.085 RESID 37 (I): CA 64.500 64.500 65.444 -0.944 RESID 37 (I): CB 39.400 39.400 37.981 1.419 RESID 37 (I): H 8.507 8.507 8.876 -0.369 RESID 38 (L): N 118.624 118.624 119.933 -1.309 RESID 38 (L): HA 4.270 4.270 4.115 0.155 RESID 38 (L): CA 57.600 57.600 58.193 -0.593 RESID 38 (L): CB 40.100 40.100 41.474 -1.375 RESID 38 (L): H 8.363 8.363 8.052 0.311 RESID 39 (E): N 118.123 118.123 119.018 -0.895 RESID 39 (E): HA 4.000 4.000 3.978 0.022 RESID 39 (E): CA 59.900 59.900 59.766 0.134 RESID 39 (E): CB 28.000 28.000 29.279 -1.279 RESID 39 (E): H 8.663 8.663 7.661 1.002 RESID 40 (R): N 120.230 120.230 119.370 0.860 RESID 40 (R): HA 4.190 4.190 4.036 0.154 RESID 40 (R): CA 58.500 58.500 59.461 -0.961 RESID 40 (R): CB 29.500 29.500 30.173 -0.673 RESID 40 (R): H 7.977 7.977 8.733 -0.756 RESID 41 (S): N 114.690 114.690 114.620 0.070 RESID 41 (S): HA 4.210 4.210 4.306 -0.096 RESID 41 (S): CA 61.900 61.900 61.149 0.751 RESID 41 (S): CB 63.000 63.000 63.034 -0.034 RESID 41 (S): H 7.975 7.975 7.734 0.241 RESID 42 (A): N 124.202 124.202 123.147 1.055 RESID 42 (A): HA 3.670 3.670 4.091 -0.421 RESID 42 (A): CA 54.700 54.700 54.240 0.460 RESID 42 (A): CB 17.200 17.200 18.274 -1.074 RESID 42 (A): H 8.578 8.578 7.782 0.796 RESID 43 (K): N 121.324 121.324 120.220 1.104 RESID 43 (K): HA 4.060 4.060 3.968 0.092 RESID 43 (K): CA 58.400 58.400 59.589 -1.189 RESID 43 (K): CB 31.300 31.300 32.346 -1.046 RESID 43 (K): H 7.958 7.958 8.057 -0.099 RESID 44 (D): N 118.176 118.176 119.361 -1.185 RESID 44 (D): HA 4.390 4.390 4.605 -0.215 RESID 44 (D): CA 57.200 57.200 56.872 0.328 RESID 44 (D): CB 39.300 39.300 40.468 -1.168 RESID 44 (D): H 8.111 8.111 7.525 0.586 RESID 45 (I): N 117.643 117.643 118.635 -0.992 RESID 45 (I): HA 3.820 3.820 3.676 0.144 RESID 45 (I): CA 64.700 64.700 64.808 -0.108 RESID 45 (I): CB 37.600 37.600 37.727 -0.127 RESID 45 (I): H 7.417 7.417 7.399 0.018 RESID 46 (T): N 116.310 116.310 116.052 0.258 RESID 46 (T): HA 4.160 4.160 3.931 0.229 RESID 46 (T): CA 66.200 66.200 66.832 -0.632 RESID 46 (T): CB 67.500 67.500 68.478 -0.978 RESID 46 (T): H 7.702 7.702 7.860 -0.158 RESID 47 (D): N 121.550 121.550 119.567 1.983 RESID 47 (D): HA 4.460 4.460 4.495 -0.035 RESID 47 (D): CA 57.000 57.000 56.305 0.695 RESID 47 (D): CB 39.400 39.400 40.038 -0.638 RESID 47 (D): H 9.154 9.154 7.884 1.270 RESID 48 (E): N 122.105 122.105 120.866 1.239 RESID 48 (E): HA 4.270 4.270 4.018 0.252 RESID 48 (E): CA 58.500 58.500 59.387 -0.887 RESID 48 (E): CB 29.000 29.000 29.360 -0.360 RESID 48 (E): H 7.812 7.812 8.023 -0.211 RESID 49 (I): N 119.770 119.770 118.189 1.581 RESID 49 (I): HA 3.580 3.580 3.739 -0.159 RESID 49 (I): CA 65.700 65.700 63.723 1.977 RESID 49 (I): CB 36.900 36.900 36.554 0.346 RESID 49 (I): H 8.655 8.655 7.507 1.148 RESID 50 (N): N 118.094 118.094 118.128 -0.034 RESID 50 (N): HA 4.460 4.460 4.338 0.122 RESID 50 (N): CA 55.900 55.900 56.058 -0.158 RESID 50 (N): CB 37.000 37.000 38.445 -1.445 RESID 50 (N): H 8.399 8.399 7.807 0.592 RESID 51 (K): N 122.985 122.985 120.374 2.611 RESID 51 (K): HA 4.100 4.100 4.013 0.087 RESID 51 (K): CA 59.500 59.500 59.431 0.069 RESID 51 (K): CB 31.700 31.700 32.241 -0.541 RESID 51 (K): H 7.949 7.949 7.986 -0.037 RESID 52 (I): N 121.342 121.342 118.985 2.357 RESID 52 (I): HA 3.790 3.790 4.011 -0.221 RESID 52 (I): CA 65.800 65.800 63.209 2.591 RESID 52 (I): CB 38.500 38.500 36.781 1.719 RESID 52 (I): H 8.584 8.584 7.659 0.925 RESID 53 (K): N 118.268 118.268 120.387 -2.119 RESID 53 (K): HA 3.920 3.920 3.618 0.302 RESID 53 (K): CA 60.400 60.400 59.652 0.748 RESID 53 (K): CB 32.100 32.100 31.622 0.478 RESID 53 (K): H 8.548 8.548 7.769 0.779 RESID 54 (K): N 122.485 122.485 118.954 3.531 RESID 54 (K): HA 4.160 4.160 4.051 0.109 RESID 54 (K): CA 58.900 58.900 59.086 -0.186 RESID 54 (K): CB 31.800 31.800 31.812 -0.012 RESID 54 (K): H 7.855 7.855 7.630 0.225 RESID 55 (D): N 120.775 120.775 119.559 1.216 RESID 55 (D): HA 4.340 4.340 4.450 -0.110 RESID 55 (D): CA 56.900 56.900 57.169 -0.268 RESID 55 (D): CB 39.900 39.900 40.351 -0.451 RESID 55 (D): H 8.813 8.813 7.683 1.130 RESID 56 (A): N 123.205 123.205 122.128 1.077 RESID 56 (A): HA 3.520 3.520 4.175 -0.655 RESID 56 (A): CA 55.100 55.100 55.212 -0.112 RESID 56 (A): CB 17.100 17.100 18.719 -1.619 RESID 56 (A): H 9.101 9.101 8.711 0.390 RESID 57 (A): N 121.461 121.461 120.554 0.907 RESID 57 (A): HA 4.240 4.240 4.015 0.225 RESID 57 (A): CA 54.800 54.800 54.719 0.081 RESID 57 (A): CB 17.300 17.300 18.440 -1.140 RESID 57 (A): H 7.770 7.770 8.334 -0.564 RESID 58 (D): N 119.548 119.548 118.050 1.498 RESID 58 (D): HA 4.390 4.390 4.459 -0.069 RESID 58 (D): CA 56.400 56.400 56.208 0.192 RESID 58 (D): CB 39.800 39.800 40.987 -1.187 RESID 58 (D): H 8.443 8.443 8.115 0.328 RESID 59 (N): N 115.622 115.622 114.925 0.697 RESID 59 (N): HA 4.650 4.650 4.657 -0.007 RESID 59 (N): CA 53.000 53.000 52.899 0.101 RESID 59 (N): CB 39.200 39.200 38.886 0.314 RESID 59 (N): H 7.500 7.500 7.797 -0.297 RESID 60 (N): N 116.019 116.019 115.652 0.367 RESID 60 (N): HA 4.330 4.330 4.320 0.010 RESID 60 (N): CA 54.300 54.300 54.142 0.158 RESID 60 (N): CB 36.700 36.700 36.690 0.010 RESID 60 (N): H 7.930 7.930 7.946 -0.016 RESID 61 (V): N 119.072 119.072 119.547 -0.475 RESID 61 (V): HA 3.960 3.960 4.136 -0.176 RESID 61 (V): CA 61.500 61.500 60.574 0.926 RESID 61 (V): CB 32.600 32.600 33.389 -0.789 RESID 61 (V): H 8.245 8.245 8.031 0.214 RESID 62 (N): N 125.564 125.564 125.404 0.160 RESID 62 (N): HA 4.640 4.640 4.546 0.094 RESID 62 (N): CA 52.100 52.100 54.036 -1.936 RESID 62 (N): CB 38.600 38.600 37.681 0.919 RESID 62 (N): H 8.524 8.524 8.806 -0.282 RESID 63 (F): N 125.711 125.711 125.888 -0.177 RESID 63 (F): CA 60.700 60.700 61.887 -1.187 RESID 63 (F): CB 38.300 38.300 39.399 -1.099 RESID 63 (F): H 8.904 8.904 8.360 0.544 RESID 64 (A): N 121.816 121.816 121.530 0.286 RESID 64 (A): HA 4.200 4.200 3.935 0.265 RESID 64 (A): CA 53.800 53.800 54.248 -0.448 RESID 64 (A): CB 17.700 17.700 18.088 -0.388 RESID 64 (A): H 8.492 8.492 8.692 -0.200 RESID 65 (A): N 118.873 118.873 121.284 -2.411 RESID 65 (A): HA 4.180 4.180 4.003 0.177 RESID 65 (A): CA 53.400 53.400 54.414 -1.014 RESID 65 (A): CB 18.500 18.500 18.195 0.305 RESID 65 (A): H 7.984 7.984 7.373 0.611 RESID 66 (F): N 115.587 115.587 115.654 -0.067 RESID 66 (F): HA 4.060 4.060 4.030 0.030 RESID 66 (F): CA 60.700 60.700 61.776 -1.076 RESID 66 (F): CB 38.500 38.500 38.422 0.078 RESID 66 (F): H 7.795 7.795 8.378 -0.583 RESID 67 (T): N 109.477 109.477 110.024 -0.547 RESID 67 (T): HA 4.330 4.330 4.220 0.110 RESID 67 (T): CA 61.900 61.900 62.814 -0.914 RESID 67 (T): CB 69.000 69.000 70.411 -1.411 RESID 67 (T): H 7.563 7.563 7.467 0.096 RESID 68 (D): N 122.883 122.883 121.137 1.746 RESID 68 (D): HA 4.650 4.650 4.360 0.290 RESID 68 (D): CA 54.600 54.600 56.279 -1.679 RESID 68 (D): CB 40.900 40.900 39.761 1.139 RESID 68 (D): H 7.969 7.969 8.545 -0.576 RESID 69 (S): N 115.778 115.778 117.155 -1.377 RESID 69 (S): HA 4.410 4.410 4.462 -0.052 RESID 69 (S): CA 58.500 58.500 57.755 0.745 RESID 69 (S): CB 63.400 63.400 63.980 -0.580 RESID 69 (S): H 8.277 8.277 8.410 -0.133 RESID 70 (E): N 122.040 122.040 121.836 0.204 RESID 70 (E): HA 4.360 4.360 4.131 0.229 RESID 70 (E): CA 56.600 56.600 58.624 -2.024 RESID 70 (E): CB 29.300 29.300 30.071 -0.771 RESID 70 (E): H 8.464 8.464 8.664 -0.200 RESID 71 (T): N 113.162 113.162 111.848 1.314 RESID 71 (T): HA 4.320 4.320 4.454 -0.134 RESID 71 (T): CA 61.900 61.900 61.417 0.483 RESID 71 (T): CB 69.200 69.200 69.974 -0.774 RESID 71 (T): H 8.060 8.060 7.415 0.645 RESID 72 (G): N 111.140 111.140 113.830 -2.690 RESID 72 (G): CA 45.200 45.200 45.063 0.137 RESID 72 (G): H 8.412 8.412 8.474 -0.062 RESID 73 (S): N 115.757 115.757 113.051 2.706 RESID 73 (S): HA 4.410 4.410 4.073 0.337 RESID 73 (S): CA 58.400 58.400 59.380 -0.980 RESID 73 (S): CB 63.400 63.400 63.212 0.188 RESID 73 (S): H 8.237 8.237 8.417 -0.180 RESID 75 (V): N 118.866 118.866 124.979 -6.113 RESID 75 (V): HA 4.150 4.150 4.194 -0.044 RESID 75 (V): CA 61.900 61.900 61.782 0.118 RESID 75 (V): CB 32.600 32.600 33.367 -0.767 RESID 75 (V): H 7.997 7.997 9.012 -1.015 RESID 76 (S): N 117.059 117.059 119.596 -2.537 RESID 76 (S): HA 4.280 4.280 4.496 -0.216 RESID 76 (S): CA 58.600 58.600 58.106 0.494 RESID 76 (S): CB 63.400 63.400 63.213 0.187 RESID 76 (S): H 8.183 8.183 8.527 -0.344 RESID 77 (E): N 121.924 121.924 121.647 0.277 RESID 77 (E): HA 4.320 4.320 4.174 0.146 RESID 77 (E): CA 55.900 55.900 57.224 -1.323 RESID 77 (E): CB 29.700 29.700 29.758 -0.058 RESID 77 (E): H 8.302 8.302 8.697 -0.395 RESID 78 (N): N 120.401 120.401 119.002 1.399 RESID 78 (N): HA 4.760 4.760 4.727 0.033 RESID 78 (N): CA 52.900 52.900 53.301 -0.401 RESID 78 (N): CB 39.100 39.100 38.410 0.690 RESID 78 (N): H 8.308 8.308 8.114 0.194 RESID 79 (S): CA 58.300 58.300 61.165 -2.865 RESID 79 (S): CB 62.300 62.300 63.293 -0.993 RESID 80 (F): N 121.812 121.812 123.121 -1.309 RESID 80 (F): HA 4.220 4.220 4.315 -0.095 RESID 80 (F): CA 61.200 61.200 60.716 0.484 RESID 80 (F): CB 38.200 38.200 38.892 -0.692 RESID 80 (F): H 8.280 8.280 8.433 -0.153 RESID 81 (I): N 119.199 119.199 118.876 0.323 RESID 81 (I): HA 3.230 3.230 2.898 0.332 RESID 81 (I): CA 63.600 63.600 63.456 0.144 RESID 81 (I): CB 36.700 36.700 36.306 0.394 RESID 81 (I): H 7.483 7.483 7.361 0.122 RESID 82 (L): N 117.108 117.108 119.651 -2.543 RESID 82 (L): HA 4.120 4.120 3.871 0.249 RESID 82 (L): CA 57.600 57.600 58.298 -0.698 RESID 82 (L): CB 42.700 42.700 41.235 1.465 RESID 82 (L): H 7.464 7.464 7.801 -0.337 RESID 83 (E): N 117.300 117.300 119.150 -1.850 RESID 83 (E): HA 3.670 3.670 3.916 -0.246 RESID 83 (E): CA 58.900 58.900 59.483 -0.583 RESID 83 (E): CB 29.100 29.100 29.763 -0.663 RESID 83 (E): H 8.093 8.093 8.590 -0.497 RESID 84 (A): N 122.149 122.149 121.608 0.541 RESID 84 (A): HA 3.850 3.850 4.083 -0.233 RESID 84 (A): CA 55.000 55.000 54.995 0.005 RESID 84 (A): CB 18.400 18.400 18.079 0.321 RESID 84 (A): H 8.431 8.431 7.538 0.893 RESID 85 (K): N 116.458 116.458 117.800 -1.342 RESID 85 (K): HA 3.960 3.960 4.071 -0.111 RESID 85 (K): CA 60.700 60.700 59.181 1.519 RESID 85 (K): CB 31.800 31.800 31.715 0.085 RESID 85 (K): H 8.122 8.122 7.386 0.736 RESID 86 (V): N 122.206 122.206 118.832 3.374 RESID 86 (V): HA 3.340 3.340 3.737 -0.397 RESID 86 (V): CA 67.600 67.600 66.330 1.270 RESID 86 (V): CB 31.400 31.400 31.041 0.359 RESID 86 (V): H 8.116 8.116 7.629 0.487 RESID 87 (R): N 122.354 122.354 118.950 3.404 RESID 87 (R): HA 4.030 4.030 4.072 -0.042 RESID 87 (R): CA 59.400 59.400 58.262 1.138 RESID 87 (R): CB 30.800 30.800 28.841 1.959 RESID 87 (R): H 8.768 8.768 7.387 1.381 RESID 88 (A): N 119.659 119.659 120.985 -1.326 RESID 88 (A): HA 3.900 3.900 4.446 -0.546 RESID 88 (A): CA 54.800 54.800 54.694 0.106 RESID 88 (A): CB 18.200 18.200 18.470 -0.270 RESID 88 (A): H 8.789 8.789 7.828 0.961 RESID 89 (T): N 105.646 105.646 114.504 -8.858 RESID 89 (T): HA 4.310 4.310 4.101 0.209 RESID 89 (T): CA 65.600 65.600 66.780 -1.180 RESID 89 (T): CB 67.900 67.900 68.455 -0.555 RESID 89 (T): H 8.063 8.063 8.454 -0.391 RESID 90 (T): N 120.262 120.262 119.385 0.877 RESID 90 (T): HA 4.370 4.370 4.100 0.270 RESID 90 (T): CA 67.000 67.000 67.282 -0.282 RESID 90 (T): CB 68.200 68.200 68.465 -0.265 RESID 90 (T): H 8.021 8.021 8.062 -0.041 RESID 91 (V): N 119.100 119.100 118.728 0.372 RESID 91 (V): HA 4.020 4.020 3.815 0.205 RESID 91 (V): CA 65.300 65.300 65.668 -0.368 RESID 91 (V): CB 30.900 30.900 30.415 0.485 RESID 91 (V): H 7.653 7.653 7.327 0.326 RESID 92 (A): N 124.800 124.800 122.307 2.493 RESID 92 (A): HA 4.300 4.300 4.021 0.279 RESID 92 (A): CA 54.600 54.600 55.332 -0.732 RESID 92 (A): CB 19.500 19.500 18.035 1.465 RESID 92 (A): H 8.189 8.189 7.681 0.508 RESID 93 (E): N 120.300 120.300 118.676 1.624 RESID 93 (E): HA 3.780 3.780 3.985 -0.205 RESID 93 (E): CA 60.200 60.200 59.638 0.562 RESID 93 (E): CB 28.700 28.700 29.612 -0.912 RESID 93 (E): H 8.710 8.710 8.533 0.177 RESID 94 (K): N 119.247 119.247 119.396 -0.149 RESID 94 (K): HA 4.100 4.100 4.015 0.085 RESID 94 (K): CA 59.500 59.500 59.327 0.173 RESID 94 (K): CB 31.500 31.500 32.349 -0.849 RESID 94 (K): H 7.575 7.575 7.486 0.089 RESID 95 (F): N 121.711 121.711 121.374 0.337 RESID 95 (F): HA 4.610 4.610 4.168 0.442 RESID 95 (F): CA 59.700 59.700 61.498 -1.798 RESID 95 (F): CB 39.000 39.000 39.106 -0.106 RESID 95 (F): H 7.467 7.467 8.316 -0.849 RESID 96 (V): N 119.674 119.674 117.789 1.885 RESID 96 (V): HA 3.130 3.130 3.546 -0.416 RESID 96 (V): CA 66.900 66.900 66.366 0.534 RESID 96 (V): CB 31.000 31.000 31.331 -0.331 RESID 96 (V): H 8.186 8.186 7.862 0.324 RESID 97 (T): N 117.086 117.086 115.745 1.341 RESID 97 (T): HA 4.300 4.300 3.960 0.340 RESID 97 (T): CA 65.600 65.600 66.564 -0.964 RESID 97 (T): CB 68.300 68.300 68.635 -0.335 RESID 97 (T): H 8.470 8.470 8.117 0.353 RESID 98 (A): N 126.429 126.429 123.651 2.778 RESID 98 (A): HA 4.170 4.170 4.094 0.076 RESID 98 (A): CA 55.100 55.100 54.690 0.410 RESID 98 (A): CB 16.700 16.700 17.893 -1.193 RESID 98 (A): H 7.842 7.842 8.378 -0.536 RESID 99 (I): N 121.241 121.241 118.519 2.722 RESID 99 (I): HA 3.480 3.480 3.531 -0.051 RESID 99 (I): CA 64.000 64.000 65.035 -1.035 RESID 99 (I): CB 35.200 35.200 37.863 -2.663 RESID 99 (I): H 7.937 7.937 7.315 0.622 RESID 100 (E): N 118.069 118.069 118.815 -0.746 RESID 100 (E): HA 3.720 3.720 3.920 -0.200 RESID 100 (E): CA 59.000 59.000 59.013 -0.013 RESID 100 (E): CB 29.300 29.300 29.178 0.121 RESID 100 (E): H 8.458 8.458 8.084 0.374 RESID 101 (G): N 107.210 107.210 105.865 1.345 RESID 101 (G): CA 46.900 46.900 45.347 1.553 RESID 101 (G): H 8.411 8.411 7.456 0.955 RESID 102 (E): N 121.134 121.134 121.973 -0.839 RESID 102 (E): HA 4.180 4.180 4.095 0.085 RESID 102 (E): CA 57.800 57.800 58.087 -0.287 RESID 102 (E): CB 28.700 28.700 29.468 -0.768 RESID 102 (E): H 8.344 8.344 8.378 -0.034 RESID 103 (A): N 121.862 121.862 120.598 1.264 RESID 103 (A): HA 4.050 4.050 4.031 0.019 RESID 103 (A): CA 56.000 56.000 54.558 1.442 RESID 103 (A): CB 16.500 16.500 18.870 -2.370 RESID 103 (A): H 9.325 9.325 7.551 1.774 RESID 104 (T): N 110.782 110.782 111.708 -0.926 RESID 104 (T): HA 4.330 4.330 3.822 0.508 RESID 104 (T): CA 67.000 67.000 64.705 2.295 RESID 104 (T): CB 68.100 68.100 67.700 0.400 RESID 104 (T): H 7.796 7.796 7.816 -0.020 RESID 105 (K): N 123.041 123.041 119.786 3.255 RESID 105 (K): HA 4.050 4.050 4.466 -0.416 RESID 105 (K): CA 59.200 59.200 55.998 3.202 RESID 105 (K): CB 32.200 32.200 34.307 -2.107 RESID 105 (K): H 7.728 7.728 8.443 -0.715 RESID 106 (L): N 117.015 117.015 119.360 -2.345 RESID 106 (L): HA 4.510 4.510 4.876 -0.366 RESID 106 (L): CA 54.200 54.200 55.409 -1.209 RESID 106 (L): CB 42.300 42.300 43.234 -0.934 RESID 106 (L): H 7.768 7.768 8.006 -0.238 RESID 107 (K): N 122.173 122.173 120.814 1.359 RESID 107 (K): HA 3.920 3.920 3.979 -0.059 RESID 107 (K): CA 60.900 60.900 60.165 0.735 RESID 107 (K): CB 32.500 32.500 32.190 0.311 RESID 107 (K): H 7.452 7.452 8.272 -0.820 RESID 108 (K): N 114.243 114.243 116.889 -2.646 RESID 108 (K): HA 4.600 4.600 4.263 0.337 RESID 108 (K): CA 56.800 56.800 58.146 -1.346 RESID 108 (K): CB 32.800 32.800 32.677 0.123 RESID 108 (K): H 8.735 8.735 7.892 0.843 RESID 109 (T): N 106.918 106.918 107.793 -0.875 RESID 109 (T): HA 4.410 4.410 4.296 0.114 RESID 109 (T): CA 61.500 61.500 63.184 -1.684 RESID 109 (T): CB 69.700 69.700 69.573 0.127 RESID 109 (T): H 7.530 7.530 7.927 -0.397 RESID 110 (G): N 111.753 111.753 111.824 -0.071 RESID 110 (G): CA 45.200 45.200 46.595 -1.395 RESID 110 (G): H 9.066 9.066 8.265 0.801 RESID 111 (S): N 118.638 118.638 116.742 1.896 RESID 111 (S): HA 4.930 4.930 4.521 0.409 RESID 111 (S): CA 56.600 56.600 56.121 0.479 RESID 111 (S): CB 66.400 66.400 64.391 2.010 RESID 111 (S): H 8.709 8.709 8.032 0.677 RESID 112 (S): N 116.928 116.928 119.863 -2.935 RESID 112 (S): CA 61.200 61.200 60.734 0.466 RESID 112 (S): CB 62.500 62.500 62.955 -0.455 RESID 112 (S): H 9.082 9.082 8.741 0.341 RESID 113 (G): CA 46.300 46.300 46.331 -0.031 RESID 114 (E): N 122.746 122.746 122.860 -0.114 RESID 114 (E): HA 3.750 3.750 3.858 -0.108 RESID 114 (E): CA 59.000 59.000 59.449 -0.449 RESID 114 (E): CB 28.900 28.900 29.165 -0.265 RESID 114 (E): H 7.628 7.628 7.799 -0.171 RESID 115 (F): N 118.328 118.328 115.368 2.960 RESID 115 (F): HA 4.420 4.420 4.377 0.043 RESID 115 (F): CA 61.500 61.500 59.924 1.576 RESID 115 (F): CB 36.900 36.900 37.855 -0.955 RESID 115 (F): H 7.102 7.102 7.191 -0.089 RESID 116 (S): N 115.349 115.349 117.231 -1.882 RESID 116 (S): HA 4.510 4.510 4.375 0.136 RESID 116 (S): CA 61.700 61.700 61.436 0.264 RESID 116 (S): CB 62.800 62.800 62.780 0.020 RESID 116 (S): H 8.940 8.940 6.924 2.016 RESID 117 (A): N 122.730 122.730 124.476 -1.746 RESID 117 (A): HA 4.270 4.270 4.336 -0.066 RESID 117 (A): CA 54.800 54.800 54.623 0.177 RESID 117 (A): CB 17.400 17.400 18.287 -0.887 RESID 117 (A): H 7.501 7.501 8.131 -0.630 RESID 118 (M): N 118.754 118.754 118.142 0.612 RESID 118 (M): HA 3.950 3.950 4.123 -0.173 RESID 118 (M): CA 60.300 60.300 59.925 0.375 RESID 118 (M): CB 31.500 31.500 32.439 -0.939 RESID 118 (M): H 7.812 7.812 7.715 0.097 RESID 119 (Y): N 119.385 119.385 119.547 -0.162 RESID 119 (Y): HA 4.350 4.350 4.214 0.136 RESID 119 (Y): CA 61.300 61.300 61.903 -0.603 RESID 119 (Y): CB 37.200 37.200 38.361 -1.161 RESID 119 (Y): H 8.213 8.213 7.868 0.345 RESID 120 (N): N 116.665 116.665 117.754 -1.089 RESID 120 (N): HA 4.150 4.150 4.383 -0.233 RESID 120 (N): CA 56.200 56.200 55.773 0.427 RESID 120 (N): CB 37.500 37.500 38.063 -0.563 RESID 120 (N): H 8.592 8.592 7.670 0.922 RESID 121 (M): N 118.788 118.788 119.156 -0.368 RESID 121 (M): HA 4.250 4.250 4.117 0.133 RESID 121 (M): CA 59.500 59.500 58.327 1.173 RESID 121 (M): CB 33.800 33.800 32.082 1.718 RESID 121 (M): H 7.900 7.900 8.188 -0.288 RESID 122 (M): N 118.670 118.670 117.879 0.791 RESID 122 (M): HA 3.950 3.950 3.969 -0.019 RESID 122 (M): CA 60.300 60.300 58.475 1.825 RESID 122 (M): CB 33.400 33.400 31.844 1.556 RESID 122 (M): H 7.813 7.813 7.785 0.028 RESID 123 (L): N 118.865 118.865 118.935 -0.070 RESID 123 (L): HA 3.910 3.910 3.980 -0.070 RESID 123 (L): CA 57.500 57.500 57.935 -0.435 RESID 123 (L): CB 41.500 41.500 41.568 -0.068 RESID 123 (L): H 7.941 7.941 7.489 0.452 RESID 124 (E): N 121.088 121.088 119.027 2.061 RESID 124 (E): HA 3.950 3.950 4.031 -0.081 RESID 124 (E): CA 59.300 59.300 59.098 0.202 RESID 124 (E): CB 29.000 29.000 29.809 -0.809 RESID 124 (E): H 8.398 8.398 7.776 0.622 RESID 125 (V): N 112.092 112.092 118.421 -6.329 RESID 125 (V): HA 4.000 4.000 3.646 0.354 RESID 125 (V): CA 63.100 63.100 64.821 -1.721 RESID 125 (V): CB 31.200 31.200 30.304 0.896 RESID 125 (V): H 7.682 7.682 8.626 -0.944 RESID 126 (S): N 116.396 116.396 116.542 -0.146 RESID 126 (S): CA 63.300 63.300 61.411 1.889 RESID 126 (S): CB 62.800 62.800 62.211 0.589 RESID 126 (S): H 7.410 7.410 7.394 0.016 RESID 127 (G): N 107.199 107.199 110.263 -3.064 RESID 127 (G): CA 48.100 48.100 47.062 1.038 RESID 127 (G): H 7.321 7.321 8.129 -0.808 RESID 128 (P): HA 4.310 4.310 4.109 0.201 RESID 128 (P): CA 64.800 64.800 65.704 -0.904 RESID 128 (P): CB 32.000 32.000 31.358 0.642 RESID 129 (L): N 113.172 113.172 115.656 -2.484 RESID 129 (L): HA 3.900 3.900 3.943 -0.043 RESID 129 (L): CA 57.400 57.400 57.432 -0.032 RESID 129 (L): CB 41.000 41.000 41.524 -0.524 RESID 129 (L): H 6.913 6.913 7.812 -0.899 RESID 130 (E): N 121.331 121.331 119.047 2.284 RESID 130 (E): HA 4.120 4.120 3.982 0.138 RESID 130 (E): CA 59.300 59.300 59.301 -0.001 RESID 130 (E): CB 28.500 28.500 28.973 -0.473 RESID 130 (E): H 8.203 8.203 8.200 0.003 RESID 131 (E): HA 3.970 3.970 4.132 -0.162 RESID 131 (E): CA 58.500 58.500 58.642 -0.142 RESID 131 (E): CB 29.200 29.200 29.694 -0.494 RESID 132 (L): N 115.804 115.804 118.605 -2.801 RESID 132 (L): HA 3.910 3.910 3.774 0.136 RESID 132 (L): CA 53.100 53.100 53.643 -0.543 RESID 132 (L): CB 41.200 41.200 42.273 -1.073 RESID 132 (L): H 6.977 6.977 7.557 -0.580 RESID 133 (G): N 105.653 105.653 107.179 -1.526 RESID 133 (G): CA 45.100 45.100 45.166 -0.066 RESID 133 (G): H 7.484 7.484 7.415 0.069 RESID 134 (V): CA 62.900 62.900 61.409 1.491 RESID 134 (V): CB 31.800 31.800 34.514 -2.714 RESID 137 (M): CA 58.100 58.100 56.054 2.046 RESID 138 (T): N 115.359 115.359 112.825 2.534 RESID 138 (T): CA 67.100 67.100 66.228 0.872 RESID 138 (T): H 9.225 9.225 8.041 1.184 RESID 139 (K): N 123.109 123.109 121.551 1.558 RESID 139 (K): HA 4.200 4.200 4.022 0.178 RESID 139 (K): CA 57.900 57.900 60.199 -2.299 RESID 139 (K): CB 31.600 31.600 32.248 -0.648 RESID 139 (K): H 8.172 8.172 7.546 0.626 RESID 140 (T): N 115.472 115.472 115.372 0.100 RESID 140 (T): HA 4.000 4.000 4.072 -0.072 RESID 140 (T): CA 67.000 67.000 66.251 0.749 RESID 140 (T): CB 68.200 68.200 68.322 -0.122 RESID 140 (T): H 8.063 8.063 7.964 0.099 RESID 141 (V): N 121.319 121.319 121.270 0.049 RESID 141 (V): HA 3.630 3.630 3.689 -0.059 RESID 141 (V): CA 67.200 67.200 66.407 0.793 RESID 141 (V): CB 31.500 31.500 31.523 -0.023 RESID 141 (V): H 7.753 7.753 7.844 -0.091 RESID 142 (T): N 114.753 114.753 117.410 -2.657 RESID 142 (T): HA 4.380 4.380 4.283 0.097 RESID 142 (T): CA 65.900 65.900 66.383 -0.483 RESID 142 (T): CB 67.800 67.800 68.304 -0.504 RESID 142 (T): H 8.965 8.965 8.353 0.612 RESID 143 (D): N 123.699 123.699 121.795 1.904 RESID 143 (D): HA 4.410 4.410 4.479 -0.069 RESID 143 (D): CA 56.800 56.800 56.872 -0.072 RESID 143 (D): CB 39.000 39.000 39.751 -0.751 RESID 143 (D): H 9.254 9.254 8.300 0.954 RESID 144 (A): N 122.856 122.856 122.457 0.399 RESID 144 (A): HA 4.340 4.340 4.135 0.205 RESID 144 (A): CA 54.700 54.700 54.653 0.047 RESID 144 (A): CB 19.200 19.200 18.541 0.659 RESID 144 (A): H 7.668 7.668 7.770 -0.102 RESID 145 (A): N 119.307 119.307 119.394 -0.087 RESID 145 (A): HA 4.540 4.540 4.361 0.179 RESID 145 (A): CA 52.700 52.700 54.291 -1.591 RESID 145 (A): CB 18.200 18.200 18.479 -0.279 RESID 145 (A): H 7.718 7.718 7.755 -0.037 RESID 146 (E): N 115.837 115.837 117.979 -2.142 RESID 146 (E): HA 4.190 4.190 4.010 0.180 RESID 146 (E): CA 57.300 57.300 58.568 -1.268 RESID 146 (E): CB 29.100 29.100 29.535 -0.435 RESID 146 (E): H 7.491 7.491 7.760 -0.269 RESID 147 (Q): N 115.066 115.066 117.604 -2.538 RESID 147 (Q): HA 4.200 4.200 4.167 0.033 RESID 147 (Q): CA 55.300 55.300 56.697 -1.397 RESID 147 (Q): CB 30.100 30.100 29.794 0.306 RESID 147 (Q): H 7.248 7.248 7.827 -0.579 RESID 148 (H): N 119.398 119.398 119.073 0.325 RESID 148 (H): HA 5.000 5.000 4.734 0.266 RESID 148 (H): CA 52.500 52.500 53.915 -1.415 RESID 148 (H): CB 31.600 31.600 28.948 2.652 RESID 148 (H): H 7.747 7.747 7.506 0.240 RESID 149 (P): HA 4.470 4.470 4.344 0.126 RESID 149 (P): CA 62.300 62.300 63.371 -1.071 RESID 149 (P): CB 32.300 32.300 32.392 -0.093 RESID 150 (T): N 108.042 108.042 116.547 -8.505 RESID 150 (T): HA 4.040 4.040 4.223 -0.183 RESID 150 (T): CA 60.700 60.700 61.415 -0.715 RESID 150 (T): CB 68.400 68.400 66.964 1.436 RESID 150 (T): H 7.864 7.864 8.197 -0.333 RESID 151 (T): N 134.400 134.400 113.879 20.521 RESID 151 (T): HA 4.550 4.550 3.689 0.861 RESID 151 (T): CA 60.400 60.400 62.194 -1.794 RESID 151 (T): CB 68.900 68.900 68.627 0.273 RESID 151 (T): H 6.900 6.900 7.898 -0.998 RESID 152 (T): N 108.396 108.396 113.536 -5.140 RESID 152 (T): HA 4.290 4.290 4.538 -0.248 RESID 152 (T): CA 57.700 57.700 60.167 -2.467 RESID 152 (T): CB 71.500 71.500 70.583 0.917 RESID 152 (T): H 7.104 7.104 7.554 -0.450 RESID 153 (A): N 122.816 122.816 124.558 -1.742 RESID 153 (A): HA 3.030 3.030 3.519 -0.489 RESID 153 (A): CA 54.700 54.700 55.614 -0.914 RESID 153 (A): CB 18.800 18.800 18.291 0.509 RESID 153 (A): H 7.580 7.580 8.334 -0.754 RESID 154 (E): N 113.788 113.788 118.342 -4.554 RESID 154 (E): HA 3.740 3.740 4.189 -0.449 RESID 154 (E): CA 59.800 59.800 57.507 2.293 RESID 154 (E): CB 28.300 28.300 29.300 -1.000 RESID 154 (E): H 8.544 8.544 8.685 -0.141 RESID 155 (G): N 108.136 108.136 109.018 -0.882 RESID 155 (G): CA 46.900 46.900 46.773 0.127 RESID 155 (G): H 7.973 7.973 8.150 -0.177 RESID 156 (I): N 119.992 119.992 122.910 -2.918 RESID 156 (I): HA 3.700 3.700 3.700 -0.000 RESID 156 (I): CA 61.400 61.400 65.314 -3.914 RESID 156 (I): CB 34.700 34.700 37.274 -2.574 RESID 156 (I): H 7.688 7.688 8.744 -1.056 RESID 157 (L): N 118.638 118.638 119.519 -0.881 RESID 157 (L): HA 3.890 3.890 3.885 0.005 RESID 157 (L): CA 58.100 58.100 58.294 -0.194 RESID 157 (L): CB 40.700 40.700 41.200 -0.500 RESID 157 (L): H 8.535 8.535 7.837 0.698 RESID 158 (E): N 119.400 119.400 118.712 0.688 RESID 158 (E): HA 3.960 3.960 3.989 -0.029 RESID 158 (E): CA 58.200 58.200 59.032 -0.832 RESID 158 (E): CB 27.100 27.100 29.522 -2.422 RESID 158 (E): H 7.606 7.606 7.619 -0.013 RESID 159 (I): N 122.226 122.226 119.975 2.251 RESID 159 (I): HA 3.470 3.470 3.667 -0.197 RESID 159 (I): CA 66.000 66.000 64.371 1.629 RESID 159 (I): CB 38.500 38.500 37.437 1.063 RESID 159 (I): H 8.285 8.285 8.613 -0.328 RESID 160 (A): N 121.722 121.722 122.753 -1.031 RESID 160 (A): HA 3.900 3.900 3.881 0.019 RESID 160 (A): CA 55.000 55.000 55.080 -0.080 RESID 160 (A): CB 17.900 17.900 18.022 -0.122 RESID 160 (A): H 9.171 9.171 8.461 0.710 RESID 161 (K): N 117.720 117.720 118.340 -0.620 RESID 161 (K): HA 3.870 3.870 3.975 -0.105 RESID 161 (K): CA 59.500 59.500 59.591 -0.091 RESID 161 (K): CB 31.600 31.600 32.295 -0.695 RESID 161 (K): H 7.661 7.661 7.421 0.240 RESID 162 (I): N 122.241 122.241 119.770 2.471 RESID 162 (I): HA 3.710 3.710 3.758 -0.048 RESID 162 (I): CA 65.100 65.100 64.715 0.385 RESID 162 (I): CB 38.100 38.100 38.088 0.012 RESID 162 (I): H 7.587 7.587 7.542 0.045 RESID 163 (M): N 120.758 120.758 117.979 2.779 RESID 163 (M): HA 3.790 3.790 4.055 -0.265 RESID 163 (M): CA 60.200 60.200 59.087 1.113 RESID 163 (M): CB 32.200 32.200 32.463 -0.263 RESID 163 (M): H 8.581 8.581 7.646 0.935 RESID 164 (K): N 118.723 118.723 119.127 -0.404 RESID 164 (K): HA 3.750 3.750 4.029 -0.279 RESID 164 (K): CA 60.300 60.300 59.530 0.770 RESID 164 (K): CB 31.800 31.800 32.407 -0.607 RESID 164 (K): H 9.221 9.221 8.672 0.549 RESID 165 (T): N 115.639 115.639 115.531 0.108 RESID 165 (T): HA 4.270 4.270 3.993 0.277 RESID 165 (T): CA 66.400 66.400 66.790 -0.390 RESID 165 (T): CB 68.200 68.200 68.585 -0.385 RESID 165 (T): H 8.336 8.336 7.802 0.534 RESID 166 (K): N 121.525 121.525 121.936 -0.411 RESID 166 (K): HA 4.170 4.170 4.194 -0.024 RESID 166 (K): CA 58.800 58.800 58.761 0.039 RESID 166 (K): CB 30.600 30.600 31.790 -1.190 RESID 166 (K): H 7.357 7.357 7.473 -0.116 RESID 167 (L): N 117.600 117.600 120.788 -3.188 RESID 167 (L): HA 3.890 3.890 3.978 -0.088 RESID 167 (L): CA 58.100 58.100 58.541 -0.441 RESID 167 (L): CB 42.000 42.000 41.660 0.340 RESID 167 (L): H 8.090 8.090 7.661 0.429 RESID 168 (Q): N 117.484 117.484 116.848 0.636 RESID 168 (Q): HA 4.110 4.110 4.177 -0.067 RESID 168 (Q): CA 58.300 58.300 58.272 0.028 RESID 168 (Q): CB 27.600 27.600 28.420 -0.820 RESID 168 (Q): H 8.793 8.793 7.936 0.857 RESID 169 (R): N 121.344 121.344 121.173 0.171 RESID 169 (R): HA 4.230 4.230 4.017 0.213 RESID 169 (R): CA 59.400 59.400 59.984 -0.584 RESID 169 (R): CB 29.100 29.100 30.111 -1.011 RESID 169 (R): H 8.051 8.051 7.497 0.554 RESID 170 (V): N 120.397 120.397 118.855 1.542 RESID 170 (V): HA 3.760 3.760 3.702 0.058 RESID 170 (V): CA 66.300 66.300 66.251 0.049 RESID 170 (V): CB 31.600 31.600 31.892 -0.292 RESID 170 (V): H 7.911 7.911 8.282 -0.371 RESID 171 (H): N 122.970 122.970 119.188 3.782 RESID 171 (H): HA 4.010 4.010 4.315 -0.305 RESID 171 (H): CA 60.300 60.300 60.227 0.073 RESID 171 (H): CB 29.600 29.600 29.898 -0.298 RESID 171 (H): H 9.281 9.281 7.714 1.567 RESID 172 (T): N 115.729 115.729 115.729 0.000 RESID 172 (T): HA 4.360 4.360 4.091 0.269 RESID 172 (T): CA 67.100 67.100 66.847 0.253 RESID 172 (T): CB 68.600 68.600 68.558 0.042 RESID 172 (T): H 8.977 8.977 8.494 0.483 RESID 173 (K): N 119.978 119.978 122.071 -2.093 RESID 173 (K): HA 4.200 4.200 3.904 0.296 RESID 173 (K): CA 59.500 59.500 59.831 -0.331 RESID 173 (K): CB 32.100 32.100 32.417 -0.317 RESID 173 (K): H 7.959 7.959 8.198 -0.239 RESID 174 (N): N 116.606 116.606 117.318 -0.712 RESID 174 (N): HA 4.450 4.450 4.420 0.030 RESID 174 (N): CA 57.500 57.500 56.111 1.389 RESID 174 (N): CB 40.000 40.000 38.614 1.386 RESID 174 (N): H 7.640 7.640 7.978 -0.338 RESID 175 (Y): N 122.163 122.163 121.964 0.199 RESID 175 (Y): HA 4.030 4.030 4.170 -0.140 RESID 175 (Y): CA 61.100 61.100 60.944 0.156 RESID 175 (Y): CB 38.000 38.000 38.157 -0.157 RESID 175 (Y): H 9.079 9.079 8.336 0.743 RESID 176 (C): N 116.655 116.655 118.221 -1.566 RESID 176 (C): HA 4.740 4.740 4.061 0.679 RESID 176 (C): CA 58.800 58.800 61.623 -2.823 RESID 176 (C): CB 39.300 39.300 25.585 13.714 RESID 176 (C): H 8.799 8.799 8.234 0.565 RESID 177 (A): N 120.661 120.661 121.828 -1.167 RESID 177 (A): HA 4.080 4.080 4.030 0.050 RESID 177 (A): CA 54.500 54.500 54.708 -0.208 RESID 177 (A): CB 18.800 18.800 18.541 0.259 RESID 177 (A): H 7.337 7.337 7.584 -0.247 RESID 178 (L): N 120.820 120.820 119.644 1.176 RESID 178 (L): HA 3.850 3.850 3.835 0.015 RESID 178 (L): CA 57.500 57.500 58.102 -0.602 RESID 178 (L): CB 41.700 41.700 40.603 1.097 RESID 178 (L): H 8.075 8.075 7.401 0.674 RESID 179 (E): N 117.503 117.503 118.047 -0.544 RESID 179 (E): HA 3.510 3.510 3.795 -0.285 RESID 179 (E): CA 57.900 57.900 58.897 -0.997 RESID 179 (E): CB 26.400 26.400 28.919 -2.519 RESID 179 (E): H 8.066 8.066 7.285 0.781 RESID 180 (K): N 118.823 118.823 120.640 -1.817 RESID 180 (K): HA 4.270 4.270 4.537 -0.267 RESID 180 (K): CA 57.300 57.300 59.255 -1.955 RESID 180 (K): CB 32.000 32.000 32.201 -0.201 RESID 180 (K): H 7.424 7.424 7.517 -0.093 RESID 181 (K): N 118.403 118.403 118.716 -0.313 RESID 181 (K): HA 3.990 3.990 4.108 -0.118 RESID 181 (K): CA 57.900 57.900 58.709 -0.808 RESID 181 (K): CB 31.600 31.600 32.214 -0.614 RESID 181 (K): H 7.381 7.381 7.672 -0.291 RESID 182 (K): N 116.472 116.472 116.563 -0.091 RESID 182 (K): HA 4.030 4.030 4.264 -0.234 RESID 182 (K): CA 57.900 57.900 56.283 1.617 RESID 182 (K): CB 32.700 32.700 33.044 -0.343 RESID 182 (K): H 7.374 7.374 7.747 -0.373 RESID 183 (N): N 114.082 114.082 116.398 -2.316 RESID 183 (N): HA 5.050 5.050 4.982 0.068 RESID 183 (N): CA 49.700 49.700 51.521 -1.821 RESID 183 (N): CB 39.100 39.100 37.035 2.065 RESID 183 (N): H 7.643 7.643 7.903 -0.260 RESID 184 (P): HA 4.600 4.600 4.252 0.348 RESID 184 (P): CA 64.100 64.100 65.126 -1.026 RESID 184 (P): CB 31.900 31.900 31.625 0.275 RESID 185 (N): N 114.209 114.209 114.346 -0.137 RESID 185 (N): HA 4.820 4.820 4.708 0.112 RESID 185 (N): CA 52.600 52.600 53.175 -0.575 RESID 185 (N): CB 38.300 38.300 38.282 0.018 RESID 185 (N): H 7.866 7.866 8.318 -0.452 RESID 186 (F): N 122.429 122.429 121.976 0.453 RESID 186 (F): HA 4.350 4.350 4.528 -0.178 RESID 186 (F): CA 58.800 58.800 57.617 1.183 RESID 186 (F): CB 39.600 39.600 39.668 -0.068 RESID 186 (F): H 8.035 8.035 7.824 0.211 RESID 187 (T): N 120.308 120.308 120.402 -0.094 RESID 187 (T): HA 4.110 4.110 3.956 0.154 RESID 187 (T): CA 59.700 59.700 60.198 -0.498 RESID 187 (T): CB 70.400 70.400 70.418 -0.018 RESID 187 (T): H 7.687 7.687 8.149 -0.462 RESID 188 (D): N 122.010 122.010 125.097 -3.087 RESID 188 (D): HA 4.380 4.380 4.577 -0.197 RESID 188 (D): CA 54.000 54.000 53.587 0.413 RESID 188 (D): CB 45.000 45.000 42.657 2.343 RESID 188 (D): H 7.732 7.732 7.938 -0.206 RESID 189 (E): N 127.772 127.772 123.369 4.403 RESID 189 (E): HA 4.000 4.000 4.052 -0.052 RESID 189 (E): CA 58.900 58.900 58.649 0.251 RESID 189 (E): CB 28.900 28.900 29.972 -1.072 RESID 189 (E): H 9.002 9.002 8.739 0.263 RESID 190 (K): N 117.753 117.753 116.808 0.945 RESID 190 (K): HA 4.230 4.230 4.167 0.063 RESID 190 (K): CA 57.600 57.600 56.629 0.971 RESID 190 (K): CB 31.900 31.900 32.236 -0.336 RESID 190 (K): H 9.144 9.144 8.157 0.987 RESID 191 (C): N 115.894 115.894 118.727 -2.833 RESID 191 (C): HA 4.970 4.970 4.465 0.505 RESID 191 (C): CA 52.800 52.800 58.517 -5.717 RESID 191 (C): CB 38.300 38.300 27.724 10.576 RESID 191 (C): H 7.999 7.999 7.344 0.655 RESID 192 (K): N 121.894 121.894 126.629 -4.735 RESID 192 (K): HA 4.290 4.290 4.343 -0.053 RESID 192 (K): CA 56.600 56.600 56.047 0.553 RESID 192 (K): CB 32.600 32.600 34.036 -1.436 RESID 192 (K): H 7.718 7.718 8.359 -0.641 RESID 193 (N): N 118.976 118.976 123.111 -4.135 RESID 193 (N): HA 4.790 4.790 4.612 0.178 RESID 193 (N): CA 53.000 53.000 53.126 -0.126 RESID 193 (N): CB 38.500 38.500 38.792 -0.292 RESID 193 (N): H 8.497 8.497 8.533 -0.036 N HA C CA CB H RESID 31 (K): -0.513 0.148 ----- -0.891 0.553 1.364 RESID 32 (G): -2.844 ----- ----- 1.200 ----- 0.322 RESID 33 (E): 5.557 -0.061 ----- -0.478 -0.822 0.280 RESID 34 (T): 1.341 0.159 ----- 0.302 0.257 -0.754 RESID 35 (K): -1.832 -0.541 ----- 0.316 -0.489 -0.682 RESID 36 (I): 1.220 -0.405 ----- 1.180 0.422 -0.318 RESID 37 (I): -3.674 0.085 ----- -0.944 1.419 -0.369 RESID 38 (L): -1.309 0.155 ----- -0.593 -1.375 0.311 RESID 39 (E): -0.895 0.022 ----- 0.134 -1.279 1.002 RESID 40 (R): 0.860 0.154 ----- -0.961 -0.673 -0.756 RESID 41 (S): 0.070 -0.096 ----- 0.751 -0.034 0.241 RESID 42 (A): 1.055 -0.421 ----- 0.460 -1.074 0.796 RESID 43 (K): 1.104 0.092 ----- -1.189 -1.046 -0.099 RESID 44 (D): -1.185 -0.215 ----- 0.328 -1.168 0.586 RESID 45 (I): -0.992 0.144 ----- -0.108 -0.127 0.018 RESID 46 (T): 0.258 0.229 ----- -0.632 -0.978 -0.158 RESID 47 (D): 1.983 -0.035 ----- 0.695 -0.638 1.270 RESID 48 (E): 1.239 0.252 ----- -0.887 -0.360 -0.211 RESID 49 (I): 1.581 -0.159 ----- 1.977 0.346 1.148 RESID 50 (N): -0.034 0.122 ----- -0.158 -1.445 0.592 RESID 51 (K): 2.611 0.087 ----- 0.069 -0.541 -0.037 RESID 52 (I): 2.357 -0.221 ----- 2.591 1.719 0.925 RESID 53 (K): -2.119 0.302 ----- 0.748 0.478 0.779 RESID 54 (K): 3.531 0.109 ----- -0.186 -0.012 0.225 RESID 55 (D): 1.216 -0.110 ----- -0.268 -0.451 1.130 RESID 56 (A): 1.077 -0.655 ----- -0.112 -1.619 0.390 RESID 57 (A): 0.907 0.225 ----- 0.081 -1.140 -0.564 RESID 58 (D): 1.498 -0.069 ----- 0.192 -1.187 0.328 RESID 59 (N): 0.697 -0.007 ----- 0.101 0.314 -0.297 RESID 60 (N): 0.367 0.010 ----- 0.158 0.010 -0.016 RESID 61 (V): -0.475 -0.176 ----- 0.926 -0.789 0.214 RESID 62 (N): 0.160 0.094 ----- -1.936 0.919 -0.282 RESID 63 (F): -0.177 ----- ----- -1.187 -1.099 0.544 RESID 64 (A): 0.286 0.265 ----- -0.448 -0.388 -0.200 RESID 65 (A): -2.411 0.177 ----- -1.014 0.305 0.611 RESID 66 (F): -0.067 0.030 ----- -1.076 0.078 -0.583 RESID 67 (T): -0.547 0.110 ----- -0.914 -1.411 0.096 RESID 68 (D): 1.746 0.290 ----- -1.679 1.139 -0.576 RESID 69 (S): -1.377 -0.052 ----- 0.745 -0.580 -0.133 RESID 70 (E): 0.204 0.229 ----- -2.024 -0.771 -0.200 RESID 71 (T): 1.314 -0.134 ----- 0.483 -0.774 0.645 RESID 72 (G): -2.690 ----- ----- 0.137 ----- -0.062 RESID 73 (S): 2.706 0.337 ----- -0.980 0.188 -0.180 RESID 75 (V): -6.113 -0.044 ----- 0.118 -0.767 -1.015 RESID 76 (S): -2.537 -0.216 ----- 0.494 0.187 -0.344 RESID 77 (E): 0.277 0.146 ----- -1.323 -0.058 -0.395 RESID 78 (N): 1.399 0.033 ----- -0.401 0.690 0.194 RESID 79 (S): ----- ----- ----- -2.865 -0.993 ----- RESID 80 (F): -1.309 -0.095 ----- 0.484 -0.692 -0.153 RESID 81 (I): 0.323 0.332 ----- 0.144 0.394 0.122 RESID 82 (L): -2.543 0.249 ----- -0.698 1.465 -0.337 RESID 83 (E): -1.850 -0.246 ----- -0.583 -0.663 -0.497 RESID 84 (A): 0.541 -0.233 ----- 0.005 0.321 0.893 RESID 85 (K): -1.342 -0.111 ----- 1.519 0.085 0.736 RESID 86 (V): 3.374 -0.397 ----- 1.270 0.359 0.487 RESID 87 (R): 3.404 -0.042 ----- 1.138 1.959 1.381 RESID 88 (A): -1.326 -0.546 ----- 0.106 -0.270 0.961 RESID 89 (T): -8.858 0.209 ----- -1.180 -0.555 -0.391 RESID 90 (T): 0.877 0.270 ----- -0.282 -0.265 -0.041 RESID 91 (V): 0.372 0.205 ----- -0.368 0.485 0.326 RESID 92 (A): 2.493 0.279 ----- -0.732 1.465 0.508 RESID 93 (E): 1.624 -0.205 ----- 0.562 -0.912 0.177 RESID 94 (K): -0.149 0.085 ----- 0.173 -0.849 0.089 RESID 95 (F): 0.337 0.442 ----- -1.798 -0.106 -0.849 RESID 96 (V): 1.885 -0.416 ----- 0.534 -0.331 0.324 RESID 97 (T): 1.341 0.340 ----- -0.964 -0.335 0.353 RESID 98 (A): 2.778 0.076 ----- 0.410 -1.193 -0.536 RESID 99 (I): 2.722 -0.051 ----- -1.035 -2.663 0.622 RESID 100 (E): -0.746 -0.200 ----- -0.013 0.121 0.374 RESID 101 (G): 1.345 ----- ----- 1.553 ----- 0.955 RESID 102 (E): -0.839 0.085 ----- -0.287 -0.768 -0.034 RESID 103 (A): 1.264 0.019 ----- 1.442 -2.370 1.774 RESID 104 (T): -0.926 0.508 ----- 2.295 0.400 -0.020 RESID 105 (K): 3.255 -0.416 ----- 3.202 -2.107 -0.715 RESID 106 (L): -2.345 -0.366 ----- -1.209 -0.934 -0.238 RESID 107 (K): 1.359 -0.059 ----- 0.735 0.311 -0.820 RESID 108 (K): -2.646 0.337 ----- -1.346 0.123 0.843 RESID 109 (T): -0.875 0.114 ----- -1.684 0.127 -0.397 RESID 110 (G): -0.071 ----- ----- -1.395 ----- 0.801 RESID 111 (S): 1.896 0.409 ----- 0.479 2.010 0.677 RESID 112 (S): -2.935 ----- ----- 0.466 -0.455 0.341 RESID 113 (G): ----- ----- ----- -0.031 ----- ----- RESID 114 (E): -0.114 -0.108 ----- -0.449 -0.265 -0.171 RESID 115 (F): 2.960 0.043 ----- 1.576 -0.955 -0.089 RESID 116 (S): -1.882 0.136 ----- 0.264 0.020 2.016 RESID 117 (A): -1.746 -0.066 ----- 0.177 -0.887 -0.630 RESID 118 (M): 0.612 -0.173 ----- 0.375 -0.939 0.097 RESID 119 (Y): -0.162 0.136 ----- -0.603 -1.161 0.345 RESID 120 (N): -1.089 -0.233 ----- 0.427 -0.563 0.922 RESID 121 (M): -0.368 0.133 ----- 1.173 1.718 -0.288 RESID 122 (M): 0.791 -0.019 ----- 1.825 1.556 0.028 RESID 123 (L): -0.070 -0.070 ----- -0.435 -0.068 0.452 RESID 124 (E): 2.061 -0.081 ----- 0.202 -0.809 0.622 RESID 125 (V): -6.329 0.354 ----- -1.721 0.896 -0.944 RESID 126 (S): -0.146 ----- ----- 1.889 0.589 0.016 RESID 127 (G): -3.064 ----- ----- 1.038 ----- -0.808 RESID 128 (P): ----- 0.201 ----- -0.904 0.642 ----- RESID 129 (L): -2.484 -0.043 ----- -0.032 -0.524 -0.899 RESID 130 (E): 2.284 0.138 ----- -0.001 -0.473 0.003 RESID 131 (E): ----- -0.162 ----- -0.142 -0.494 ----- RESID 132 (L): -2.801 0.136 ----- -0.543 -1.073 -0.580 RESID 133 (G): -1.526 ----- ----- -0.066 ----- 0.069 RESID 134 (V): ----- ----- ----- 1.491 -2.714 ----- RESID 137 (M): ----- ----- ----- 2.046 ----- ----- RESID 138 (T): 2.534 ----- ----- 0.872 ----- 1.184 RESID 139 (K): 1.558 0.178 ----- -2.299 -0.648 0.626 RESID 140 (T): 0.100 -0.072 ----- 0.749 -0.122 0.099 RESID 141 (V): 0.049 -0.059 ----- 0.793 -0.023 -0.091 RESID 142 (T): -2.657 0.097 ----- -0.483 -0.504 0.612 RESID 143 (D): 1.904 -0.069 ----- -0.072 -0.751 0.954 RESID 144 (A): 0.399 0.205 ----- 0.047 0.659 -0.102 RESID 145 (A): -0.087 0.179 ----- -1.591 -0.279 -0.037 RESID 146 (E): -2.142 0.180 ----- -1.268 -0.435 -0.269 RESID 147 (Q): -2.538 0.033 ----- -1.397 0.306 -0.579 RESID 148 (H): 0.325 0.266 ----- -1.415 2.652 0.240 RESID 149 (P): ----- 0.126 ----- -1.071 -0.093 ----- RESID 150 (T): -8.505 -0.183 ----- -0.715 1.436 -0.333 RESID 151 (T): 20.521 0.861 ----- -1.794 0.273 -0.998 RESID 152 (T): -5.140 -0.248 ----- -2.467 0.917 -0.450 RESID 153 (A): -1.742 -0.489 ----- -0.914 0.509 -0.754 RESID 154 (E): -4.554 -0.449 ----- 2.293 -1.000 -0.141 RESID 155 (G): -0.882 ----- ----- 0.127 ----- -0.177 RESID 156 (I): -2.918 -0.000 ----- -3.914 -2.574 -1.056 RESID 157 (L): -0.881 0.005 ----- -0.194 -0.500 0.698 RESID 158 (E): 0.688 -0.029 ----- -0.832 -2.422 -0.013 RESID 159 (I): 2.251 -0.197 ----- 1.629 1.063 -0.328 RESID 160 (A): -1.031 0.019 ----- -0.080 -0.122 0.710 RESID 161 (K): -0.620 -0.105 ----- -0.091 -0.695 0.240 RESID 162 (I): 2.471 -0.048 ----- 0.385 0.012 0.045 RESID 163 (M): 2.779 -0.265 ----- 1.113 -0.263 0.935 RESID 164 (K): -0.404 -0.279 ----- 0.770 -0.607 0.549 RESID 165 (T): 0.108 0.277 ----- -0.390 -0.385 0.534 RESID 166 (K): -0.411 -0.024 ----- 0.039 -1.190 -0.116 RESID 167 (L): -3.188 -0.088 ----- -0.441 0.340 0.429 RESID 168 (Q): 0.636 -0.067 ----- 0.028 -0.820 0.857 RESID 169 (R): 0.171 0.213 ----- -0.584 -1.011 0.554 RESID 170 (V): 1.542 0.058 ----- 0.049 -0.292 -0.371 RESID 171 (H): 3.782 -0.305 ----- 0.073 -0.298 1.567 RESID 172 (T): 0.000 0.269 ----- 0.253 0.042 0.483 RESID 173 (K): -2.093 0.296 ----- -0.331 -0.317 -0.239 RESID 174 (N): -0.712 0.030 ----- 1.389 1.386 -0.338 RESID 175 (Y): 0.199 -0.140 ----- 0.156 -0.157 0.743 RESID 176 (C): -1.566 0.679 ----- -2.823 13.714 0.565 RESID 177 (A): -1.167 0.050 ----- -0.208 0.259 -0.247 RESID 178 (L): 1.176 0.015 ----- -0.602 1.097 0.674 RESID 179 (E): -0.544 -0.285 ----- -0.997 -2.519 0.781 RESID 180 (K): -1.817 -0.267 ----- -1.955 -0.201 -0.093 RESID 181 (K): -0.313 -0.118 ----- -0.808 -0.614 -0.291 RESID 182 (K): -0.091 -0.234 ----- 1.617 -0.343 -0.373 RESID 183 (N): -2.316 0.068 ----- -1.821 2.065 -0.260 RESID 184 (P): ----- 0.348 ----- -1.026 0.275 ----- RESID 185 (N): -0.137 0.112 ----- -0.575 0.018 -0.452 RESID 186 (F): 0.453 -0.178 ----- 1.183 -0.068 0.211 RESID 187 (T): -0.094 0.154 ----- -0.498 -0.018 -0.462 RESID 188 (D): -3.087 -0.197 ----- 0.413 2.343 -0.206 RESID 189 (E): 4.403 -0.052 ----- 0.251 -1.072 0.263 RESID 190 (K): 0.945 0.063 ----- 0.971 -0.336 0.987 RESID 191 (C): -2.833 0.505 ----- -5.717 10.576 0.655 RESID 192 (K): -4.735 -0.053 ----- 0.553 -1.436 -0.641 RESID 193 (N): -4.135 0.178 ----- -0.126 -0.292 -0.036 DATA CS_STAT_INFO N RMS: 2.824 ppm Count: 153 Average Difference: 0.149 +/- 2.830 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 159 Average Difference: -0.033 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.196 ppm Count: 161 Average Difference: 0.140 +/- 1.191 ppm DATA CS_STAT_INFO CB RMS: 1.720 ppm Count: 151 Average Difference: 0.058 +/- 1.724 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 153 Average Difference: -0.134 +/- 0.601 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 30 (L): N 118.365 118.365 121.326 -2.961 RESID 30 (L): HA 4.360 4.360 4.904 -0.544 RESID 30 (L): CA 54.400 54.400 54.380 0.020 RESID 30 (L): CB 43.200 43.200 44.070 -0.870 RESID 30 (L): H 8.544 8.544 8.136 0.408 RESID 31 (K): N 119.962 119.962 122.902 -2.940 RESID 31 (K): HA 4.660 4.660 4.677 -0.017 RESID 31 (K): CA 54.500 54.500 55.233 -0.733 RESID 31 (K): CB 35.700 35.700 34.101 1.599 RESID 31 (K): H 9.499 9.499 8.505 0.994 RESID 32 (G): N 107.471 107.471 109.204 -1.733 RESID 32 (G): CA 45.900 45.900 44.510 1.390 RESID 32 (G): H 8.548 8.548 7.974 0.574 RESID 33 (E): N 124.823 124.823 118.530 6.293 RESID 33 (E): HA 4.010 4.010 4.050 -0.040 RESID 33 (E): CA 58.400 58.400 58.846 -0.446 RESID 33 (E): CB 28.800 28.800 29.594 -0.794 RESID 33 (E): H 9.049 9.049 8.798 0.251 RESID 34 (T): N 116.008 116.008 114.440 1.568 RESID 34 (T): HA 4.150 4.150 3.990 0.160 RESID 34 (T): CA 66.200 66.200 65.780 0.420 RESID 34 (T): CB 68.500 68.500 68.297 0.203 RESID 34 (T): H 7.772 7.772 8.522 -0.750 RESID 35 (K): N 119.081 119.081 120.614 -1.533 RESID 35 (K): HA 3.650 3.650 4.205 -0.555 RESID 35 (K): CA 59.400 59.400 58.513 0.887 RESID 35 (K): CB 32.300 32.300 32.804 -0.504 RESID 35 (K): H 6.838 6.838 7.575 -0.737 RESID 36 (I): N 116.476 116.476 116.689 -0.213 RESID 36 (I): HA 3.740 3.740 4.085 -0.345 RESID 36 (I): CA 63.800 63.800 62.985 0.815 RESID 36 (I): CB 38.100 38.100 37.982 0.118 RESID 36 (I): H 7.020 7.020 7.481 -0.461 RESID 37 (I): N 119.272 119.272 122.871 -3.599 RESID 37 (I): HA 3.690 3.690 3.617 0.073 RESID 37 (I): CA 64.500 64.500 65.273 -0.773 RESID 37 (I): CB 39.400 39.400 38.111 1.289 RESID 37 (I): H 8.507 8.507 8.870 -0.363 RESID 38 (L): N 118.624 118.624 120.136 -1.512 RESID 38 (L): HA 4.270 4.270 4.052 0.218 RESID 38 (L): CA 57.600 57.600 58.230 -0.630 RESID 38 (L): CB 40.100 40.100 41.412 -1.312 RESID 38 (L): H 8.363 8.363 7.967 0.396 RESID 39 (E): N 118.123 118.123 118.522 -0.399 RESID 39 (E): HA 4.000 4.000 3.993 0.007 RESID 39 (E): CA 59.900 59.900 59.845 0.055 RESID 39 (E): CB 28.000 28.000 29.217 -1.217 RESID 39 (E): H 8.663 8.663 7.624 1.039 RESID 40 (R): N 120.230 120.230 119.204 1.026 RESID 40 (R): HA 4.190 4.190 4.077 0.113 RESID 40 (R): CA 58.500 58.500 59.007 -0.507 RESID 40 (R): CB 29.500 29.500 29.755 -0.255 RESID 40 (R): H 7.977 7.977 8.722 -0.745 RESID 41 (S): N 114.690 114.690 115.499 -0.809 RESID 41 (S): HA 4.210 4.210 4.287 -0.077 RESID 41 (S): CA 61.900 61.900 61.883 0.017 RESID 41 (S): CB 63.000 63.000 63.219 -0.219 RESID 41 (S): H 7.975 7.975 7.841 0.134 RESID 42 (A): N 124.202 124.202 124.519 -0.317 RESID 42 (A): HA 3.670 3.670 3.984 -0.314 RESID 42 (A): CA 54.700 54.700 55.387 -0.687 RESID 42 (A): CB 17.200 17.200 18.370 -1.170 RESID 42 (A): H 8.578 8.578 7.771 0.807 RESID 43 (K): N 121.324 121.324 118.934 2.390 RESID 43 (K): HA 4.060 4.060 4.000 0.060 RESID 43 (K): CA 58.400 58.400 59.339 -0.938 RESID 43 (K): CB 31.300 31.300 31.935 -0.635 RESID 43 (K): H 7.958 7.958 8.389 -0.431 RESID 44 (D): N 118.176 118.176 120.679 -2.503 RESID 44 (D): HA 4.390 4.390 4.431 -0.041 RESID 44 (D): CA 57.200 57.200 57.331 -0.132 RESID 44 (D): CB 39.300 39.300 40.435 -1.135 RESID 44 (D): H 8.111 8.111 8.250 -0.139 RESID 45 (I): N 117.643 117.643 120.393 -2.750 RESID 45 (I): HA 3.820 3.820 3.778 0.042 RESID 45 (I): CA 64.700 64.700 64.972 -0.272 RESID 45 (I): CB 37.600 37.600 38.137 -0.537 RESID 45 (I): H 7.417 7.417 7.835 -0.418 RESID 46 (T): N 116.310 116.310 115.780 0.530 RESID 46 (T): HA 4.160 4.160 3.908 0.252 RESID 46 (T): CA 66.200 66.200 67.190 -0.990 RESID 46 (T): CB 67.500 67.500 68.443 -0.943 RESID 46 (T): H 7.702 7.702 8.215 -0.513 RESID 47 (D): N 121.550 121.550 120.740 0.810 RESID 47 (D): HA 4.460 4.460 4.419 0.041 RESID 47 (D): CA 57.000 57.000 56.852 0.148 RESID 47 (D): CB 39.400 39.400 41.114 -1.714 RESID 47 (D): H 9.154 9.154 8.432 0.722 RESID 48 (E): N 122.105 122.105 119.503 2.602 RESID 48 (E): HA 4.270 4.270 4.073 0.197 RESID 48 (E): CA 58.500 58.500 59.330 -0.830 RESID 48 (E): CB 29.000 29.000 29.611 -0.611 RESID 48 (E): H 7.812 7.812 7.825 -0.013 RESID 49 (I): N 119.770 119.770 118.956 0.814 RESID 49 (I): HA 3.580 3.580 3.744 -0.164 RESID 49 (I): CA 65.700 65.700 64.240 1.460 RESID 49 (I): CB 36.900 36.900 36.628 0.272 RESID 49 (I): H 8.655 8.655 7.544 1.111 RESID 50 (N): N 118.094 118.094 118.025 0.069 RESID 50 (N): HA 4.460 4.460 4.375 0.085 RESID 50 (N): CA 55.900 55.900 56.231 -0.331 RESID 50 (N): CB 37.000 37.000 37.554 -0.554 RESID 50 (N): H 8.399 8.399 7.886 0.513 RESID 51 (K): N 122.985 122.985 121.599 1.386 RESID 51 (K): HA 4.100 4.100 4.059 0.041 RESID 51 (K): CA 59.500 59.500 59.592 -0.092 RESID 51 (K): CB 31.700 31.700 32.383 -0.683 RESID 51 (K): H 7.949 7.949 7.335 0.614 RESID 52 (I): N 121.342 121.342 119.267 2.075 RESID 52 (I): HA 3.790 3.790 3.878 -0.088 RESID 52 (I): CA 65.800 65.800 63.944 1.856 RESID 52 (I): CB 38.500 38.500 36.891 1.609 RESID 52 (I): H 8.584 8.584 7.795 0.789 RESID 53 (K): N 118.268 118.268 120.646 -2.378 RESID 53 (K): HA 3.920 3.920 3.851 0.069 RESID 53 (K): CA 60.400 60.400 60.245 0.155 RESID 53 (K): CB 32.100 32.100 31.886 0.214 RESID 53 (K): H 8.548 8.548 7.866 0.682 RESID 54 (K): N 122.485 122.485 118.766 3.719 RESID 54 (K): HA 4.160 4.160 3.995 0.165 RESID 54 (K): CA 58.900 58.900 60.088 -1.188 RESID 54 (K): CB 31.800 31.800 32.291 -0.491 RESID 54 (K): H 7.855 7.855 8.222 -0.367 RESID 55 (D): N 120.775 120.775 119.301 1.474 RESID 55 (D): HA 4.340 4.340 4.482 -0.142 RESID 55 (D): CA 56.900 56.900 57.044 -0.144 RESID 55 (D): CB 39.900 39.900 41.107 -1.207 RESID 55 (D): H 8.813 8.813 8.134 0.679 RESID 56 (A): N 123.205 123.205 121.922 1.283 RESID 56 (A): HA 3.520 3.520 4.234 -0.714 RESID 56 (A): CA 55.100 55.100 55.321 -0.221 RESID 56 (A): CB 17.100 17.100 18.769 -1.669 RESID 56 (A): H 9.101 9.101 8.623 0.478 RESID 57 (A): N 121.461 121.461 120.584 0.877 RESID 57 (A): HA 4.240 4.240 4.059 0.181 RESID 57 (A): CA 54.800 54.800 54.550 0.250 RESID 57 (A): CB 17.300 17.300 18.435 -1.135 RESID 57 (A): H 7.770 7.770 8.508 -0.738 RESID 58 (D): N 119.548 119.548 119.932 -0.384 RESID 58 (D): HA 4.390 4.390 4.423 -0.033 RESID 58 (D): CA 56.400 56.400 56.566 -0.166 RESID 58 (D): CB 39.800 39.800 40.394 -0.594 RESID 58 (D): H 8.443 8.443 8.196 0.247 RESID 59 (N): N 115.622 115.622 114.954 0.668 RESID 59 (N): HA 4.650 4.650 4.661 -0.011 RESID 59 (N): CA 53.000 53.000 52.690 0.310 RESID 59 (N): CB 39.200 39.200 38.437 0.763 RESID 59 (N): H 7.500 7.500 7.621 -0.121 RESID 60 (N): N 116.019 116.019 117.736 -1.717 RESID 60 (N): HA 4.330 4.330 4.377 -0.047 RESID 60 (N): CA 54.300 54.300 54.185 0.115 RESID 60 (N): CB 36.700 36.700 36.887 -0.187 RESID 60 (N): H 7.930 7.930 7.783 0.147 RESID 61 (V): N 119.072 119.072 118.333 0.739 RESID 61 (V): HA 3.960 3.960 4.285 -0.325 RESID 61 (V): CA 61.500 61.500 60.436 1.064 RESID 61 (V): CB 32.600 32.600 34.467 -1.867 RESID 61 (V): H 8.245 8.245 7.801 0.444 RESID 62 (N): N 125.564 125.564 121.797 3.767 RESID 62 (N): HA 4.640 4.640 4.678 -0.038 RESID 62 (N): CA 52.100 52.100 53.511 -1.411 RESID 62 (N): CB 38.600 38.600 38.216 0.384 RESID 62 (N): H 8.524 8.524 8.723 -0.199 RESID 63 (F): N 125.711 125.711 126.840 -1.129 RESID 63 (F): CA 60.700 60.700 61.510 -0.810 RESID 63 (F): CB 38.300 38.300 39.403 -1.103 RESID 63 (F): H 8.904 8.904 8.345 0.559 RESID 64 (A): N 121.816 121.816 120.498 1.318 RESID 64 (A): HA 4.200 4.200 3.988 0.212 RESID 64 (A): CA 53.800 53.800 53.841 -0.041 RESID 64 (A): CB 17.700 17.700 17.915 -0.215 RESID 64 (A): H 8.492 8.492 8.678 -0.186 RESID 65 (A): N 118.873 118.873 122.059 -3.186 RESID 65 (A): HA 4.180 4.180 3.956 0.224 RESID 65 (A): CA 53.400 53.400 54.163 -0.763 RESID 65 (A): CB 18.500 18.500 18.147 0.353 RESID 65 (A): H 7.984 7.984 7.226 0.758 RESID 66 (F): N 115.587 115.587 115.321 0.266 RESID 66 (F): HA 4.060 4.060 4.104 -0.044 RESID 66 (F): CA 60.700 60.700 60.474 0.226 RESID 66 (F): CB 38.500 38.500 38.381 0.119 RESID 66 (F): H 7.795 7.795 7.441 0.353 RESID 67 (T): N 109.477 109.477 109.118 0.359 RESID 67 (T): HA 4.330 4.330 4.192 0.138 RESID 67 (T): CA 61.900 61.900 63.221 -1.321 RESID 67 (T): CB 69.000 69.000 69.156 -0.156 RESID 67 (T): H 7.563 7.563 7.690 -0.127 RESID 68 (D): N 122.883 122.883 122.713 0.170 RESID 68 (D): HA 4.650 4.650 4.564 0.086 RESID 68 (D): CA 54.600 54.600 55.760 -1.160 RESID 68 (D): CB 40.900 40.900 41.617 -0.717 RESID 68 (D): H 7.969 7.969 7.519 0.450 RESID 69 (S): N 115.778 115.778 118.120 -2.342 RESID 69 (S): HA 4.410 4.410 4.577 -0.167 RESID 69 (S): CA 58.500 58.500 58.283 0.217 RESID 69 (S): CB 63.400 63.400 63.327 0.073 RESID 69 (S): H 8.277 8.277 8.393 -0.116 RESID 70 (E): N 122.040 122.040 126.034 -3.994 RESID 70 (E): HA 4.360 4.360 4.501 -0.141 RESID 70 (E): CA 56.600 56.600 56.055 0.545 RESID 70 (E): CB 29.300 29.300 32.217 -2.917 RESID 70 (E): H 8.464 8.464 8.422 0.042 RESID 71 (T): N 113.162 113.162 113.110 0.052 RESID 71 (T): HA 4.320 4.320 4.467 -0.147 RESID 71 (T): CA 61.900 61.900 61.928 -0.028 RESID 71 (T): CB 69.200 69.200 68.900 0.300 RESID 71 (T): H 8.060 8.060 8.303 -0.243 RESID 72 (G): N 111.140 111.140 109.631 1.509 RESID 72 (G): CA 45.200 45.200 44.706 0.494 RESID 72 (G): H 8.412 8.412 7.263 1.149 RESID 73 (S): N 115.757 115.757 115.099 0.658 RESID 73 (S): HA 4.410 4.410 4.072 0.338 RESID 73 (S): CA 58.400 58.400 58.681 -0.281 RESID 73 (S): CB 63.400 63.400 63.432 -0.032 RESID 73 (S): H 8.237 8.237 8.242 -0.005 RESID 75 (V): N 118.866 118.866 121.325 -2.459 RESID 75 (V): HA 4.150 4.150 4.529 -0.379 RESID 75 (V): CA 61.900 61.900 60.188 1.712 RESID 75 (V): CB 32.600 32.600 34.442 -1.842 RESID 75 (V): H 7.997 7.997 7.950 0.047 RESID 76 (S): N 117.059 117.059 118.916 -1.857 RESID 76 (S): HA 4.280 4.280 4.194 0.086 RESID 76 (S): CA 58.600 58.600 59.986 -1.386 RESID 76 (S): CB 63.400 63.400 63.851 -0.451 RESID 76 (S): H 8.183 8.183 8.904 -0.721 RESID 77 (E): N 121.924 121.924 119.670 2.254 RESID 77 (E): HA 4.320 4.320 4.184 0.136 RESID 77 (E): CA 55.900 55.900 57.099 -1.200 RESID 77 (E): CB 29.700 29.700 28.313 1.387 RESID 77 (E): H 8.302 8.302 8.808 -0.506 RESID 78 (N): N 120.401 120.401 115.197 5.204 RESID 78 (N): HA 4.760 4.760 4.884 -0.124 RESID 78 (N): CA 52.900 52.900 52.815 0.085 RESID 78 (N): CB 39.100 39.100 40.912 -1.812 RESID 78 (N): H 8.308 8.308 7.656 0.652 RESID 79 (S): CA 58.300 58.300 60.304 -2.004 RESID 79 (S): CB 62.300 62.300 63.151 -0.851 RESID 80 (F): N 121.812 121.812 123.324 -1.512 RESID 80 (F): HA 4.220 4.220 4.280 -0.060 RESID 80 (F): CA 61.200 61.200 61.449 -0.249 RESID 80 (F): CB 38.200 38.200 38.763 -0.563 RESID 80 (F): H 8.280 8.280 8.388 -0.108 RESID 81 (I): N 119.199 119.199 118.340 0.859 RESID 81 (I): HA 3.230 3.230 3.217 0.013 RESID 81 (I): CA 63.600 63.600 63.992 -0.392 RESID 81 (I): CB 36.700 36.700 36.628 0.072 RESID 81 (I): H 7.483 7.483 7.494 -0.011 RESID 82 (L): N 117.108 117.108 119.098 -1.990 RESID 82 (L): HA 4.120 4.120 3.905 0.215 RESID 82 (L): CA 57.600 57.600 58.126 -0.526 RESID 82 (L): CB 42.700 42.700 41.342 1.358 RESID 82 (L): H 7.464 7.464 7.382 0.082 RESID 83 (E): N 117.300 117.300 119.431 -2.131 RESID 83 (E): HA 3.670 3.670 4.029 -0.359 RESID 83 (E): CA 58.900 58.900 59.277 -0.377 RESID 83 (E): CB 29.100 29.100 29.907 -0.807 RESID 83 (E): H 8.093 8.093 8.733 -0.640 RESID 84 (A): N 122.149 122.149 121.904 0.245 RESID 84 (A): HA 3.850 3.850 4.032 -0.182 RESID 84 (A): CA 55.000 55.000 54.923 0.077 RESID 84 (A): CB 18.400 18.400 18.021 0.379 RESID 84 (A): H 8.431 8.431 8.394 0.037 RESID 85 (K): N 116.458 116.458 118.743 -2.285 RESID 85 (K): HA 3.960 3.960 3.838 0.122 RESID 85 (K): CA 60.700 60.700 59.628 1.072 RESID 85 (K): CB 31.800 31.800 32.420 -0.621 RESID 85 (K): H 8.122 8.122 7.874 0.248 RESID 86 (V): N 122.206 122.206 118.099 4.107 RESID 86 (V): HA 3.340 3.340 3.688 -0.348 RESID 86 (V): CA 67.600 67.600 65.978 1.622 RESID 86 (V): CB 31.400 31.400 31.220 0.180 RESID 86 (V): H 8.116 8.116 7.233 0.883 RESID 87 (R): N 122.354 122.354 119.286 3.068 RESID 87 (R): HA 4.030 4.030 4.036 -0.006 RESID 87 (R): CA 59.400 59.400 59.628 -0.228 RESID 87 (R): CB 30.800 30.800 29.675 1.125 RESID 87 (R): H 8.768 8.768 7.533 1.235 RESID 88 (A): N 119.659 119.659 120.523 -0.864 RESID 88 (A): HA 3.900 3.900 4.102 -0.202 RESID 88 (A): CA 54.800 54.800 55.276 -0.476 RESID 88 (A): CB 18.200 18.200 18.173 0.027 RESID 88 (A): H 8.789 8.789 7.559 1.230 RESID 89 (T): N 105.646 105.646 111.394 -5.748 RESID 89 (T): HA 4.310 4.310 4.040 0.270 RESID 89 (T): CA 65.600 65.600 65.723 -0.123 RESID 89 (T): CB 67.900 67.900 68.287 -0.387 RESID 89 (T): H 8.063 8.063 7.279 0.784 RESID 90 (T): N 120.262 120.262 117.326 2.936 RESID 90 (T): HA 4.370 4.370 4.139 0.231 RESID 90 (T): CA 67.000 67.000 65.776 1.224 RESID 90 (T): CB 68.200 68.200 68.627 -0.427 RESID 90 (T): H 8.021 8.021 8.385 -0.364 RESID 91 (V): N 119.100 119.100 121.215 -2.115 RESID 91 (V): HA 4.020 4.020 3.749 0.271 RESID 91 (V): CA 65.300 65.300 65.473 -0.173 RESID 91 (V): CB 30.900 30.900 31.770 -0.870 RESID 91 (V): H 7.653 7.653 7.421 0.232 RESID 92 (A): N 124.800 124.800 121.353 3.447 RESID 92 (A): HA 4.300 4.300 4.005 0.295 RESID 92 (A): CA 54.600 54.600 55.107 -0.507 RESID 92 (A): CB 19.500 19.500 18.066 1.435 RESID 92 (A): H 8.189 8.189 7.468 0.721 RESID 93 (E): N 120.300 120.300 118.187 2.113 RESID 93 (E): HA 3.780 3.780 4.013 -0.233 RESID 93 (E): CA 60.200 60.200 59.633 0.567 RESID 93 (E): CB 28.700 28.700 29.550 -0.850 RESID 93 (E): H 8.710 8.710 8.615 0.095 RESID 94 (K): N 119.247 119.247 119.258 -0.011 RESID 94 (K): HA 4.100 4.100 4.051 0.049 RESID 94 (K): CA 59.500 59.500 59.484 0.016 RESID 94 (K): CB 31.500 31.500 32.163 -0.663 RESID 94 (K): H 7.575 7.575 7.467 0.108 RESID 95 (F): N 121.711 121.711 119.229 2.482 RESID 95 (F): HA 4.610 4.610 4.193 0.417 RESID 95 (F): CA 59.700 59.700 61.912 -2.212 RESID 95 (F): CB 39.000 39.000 38.956 0.044 RESID 95 (F): H 7.467 7.467 7.577 -0.110 RESID 96 (V): N 119.674 119.674 119.307 0.367 RESID 96 (V): HA 3.130 3.130 3.794 -0.664 RESID 96 (V): CA 66.900 66.900 66.207 0.693 RESID 96 (V): CB 31.000 31.000 31.555 -0.555 RESID 96 (V): H 8.186 8.186 7.743 0.443 RESID 97 (T): N 117.086 117.086 116.091 0.995 RESID 97 (T): HA 4.300 4.300 4.011 0.289 RESID 97 (T): CA 65.600 65.600 66.528 -0.929 RESID 97 (T): CB 68.300 68.300 68.493 -0.193 RESID 97 (T): H 8.470 8.470 8.403 0.067 RESID 98 (A): N 126.429 126.429 124.344 2.085 RESID 98 (A): HA 4.170 4.170 4.067 0.103 RESID 98 (A): CA 55.100 55.100 54.844 0.256 RESID 98 (A): CB 16.700 16.700 17.855 -1.155 RESID 98 (A): H 7.842 7.842 8.438 -0.596 RESID 99 (I): N 121.241 121.241 119.989 1.252 RESID 99 (I): HA 3.480 3.480 3.576 -0.096 RESID 99 (I): CA 64.000 64.000 65.502 -1.502 RESID 99 (I): CB 35.200 35.200 37.949 -2.748 RESID 99 (I): H 7.937 7.937 7.926 0.011 RESID 100 (E): N 118.069 118.069 117.701 0.368 RESID 100 (E): HA 3.720 3.720 3.987 -0.267 RESID 100 (E): CA 59.000 59.000 58.608 0.392 RESID 100 (E): CB 29.300 29.300 29.411 -0.111 RESID 100 (E): H 8.458 8.458 7.808 0.650 RESID 101 (G): N 107.210 107.210 106.076 1.134 RESID 101 (G): CA 46.900 46.900 45.480 1.420 RESID 101 (G): H 8.411 8.411 7.264 1.147 RESID 102 (E): N 121.134 121.134 122.979 -1.845 RESID 102 (E): HA 4.180 4.180 3.922 0.258 RESID 102 (E): CA 57.800 57.800 58.729 -0.929 RESID 102 (E): CB 28.700 28.700 29.671 -0.971 RESID 102 (E): H 8.344 8.344 8.705 -0.361 RESID 103 (A): N 121.862 121.862 118.659 3.203 RESID 103 (A): HA 4.050 4.050 4.103 -0.053 RESID 103 (A): CA 56.000 56.000 53.338 2.662 RESID 103 (A): CB 16.500 16.500 18.562 -2.062 RESID 103 (A): H 9.325 9.325 7.856 1.469 RESID 104 (T): N 110.782 110.782 115.551 -4.769 RESID 104 (T): HA 4.330 4.330 4.059 0.271 RESID 104 (T): CA 67.000 67.000 62.994 4.006 RESID 104 (T): CB 68.100 68.100 69.622 -1.522 RESID 104 (T): H 7.796 7.796 7.370 0.426 RESID 105 (K): N 123.041 123.041 119.297 3.744 RESID 105 (K): HA 4.050 4.050 4.106 -0.056 RESID 105 (K): CA 59.200 59.200 57.302 1.898 RESID 105 (K): CB 32.200 32.200 32.880 -0.680 RESID 105 (K): H 7.728 7.728 8.336 -0.608 RESID 106 (L): N 117.015 117.015 121.220 -4.205 RESID 106 (L): HA 4.510 4.510 4.076 0.434 RESID 106 (L): CA 54.200 54.200 56.623 -2.423 RESID 106 (L): CB 42.300 42.300 42.119 0.181 RESID 106 (L): H 7.768 7.768 8.432 -0.664 RESID 107 (K): N 122.173 122.173 118.546 3.627 RESID 107 (K): HA 3.920 3.920 3.938 -0.018 RESID 107 (K): CA 60.900 60.900 59.218 1.682 RESID 107 (K): CB 32.500 32.500 31.899 0.601 RESID 107 (K): H 7.452 7.452 8.115 -0.663 RESID 108 (K): N 114.243 114.243 115.694 -1.451 RESID 108 (K): HA 4.600 4.600 4.397 0.203 RESID 108 (K): CA 56.800 56.800 57.492 -0.692 RESID 108 (K): CB 32.800 32.800 32.616 0.184 RESID 108 (K): H 8.735 8.735 7.721 1.014 RESID 109 (T): N 106.918 106.918 112.143 -5.225 RESID 109 (T): HA 4.410 4.410 4.582 -0.172 RESID 109 (T): CA 61.500 61.500 60.423 1.077 RESID 109 (T): CB 69.700 69.700 67.451 2.249 RESID 109 (T): H 7.530 7.530 7.671 -0.141 RESID 110 (G): N 111.753 111.753 110.661 1.092 RESID 110 (G): CA 45.200 45.200 46.867 -1.667 RESID 110 (G): H 9.066 9.066 7.914 1.152 RESID 111 (S): N 118.638 118.638 115.971 2.667 RESID 111 (S): HA 4.930 4.930 4.593 0.337 RESID 111 (S): CA 56.600 56.600 57.124 -0.524 RESID 111 (S): CB 66.400 66.400 65.801 0.599 RESID 111 (S): H 8.709 8.709 7.989 0.720 RESID 112 (S): N 116.928 116.928 117.778 -0.850 RESID 112 (S): CA 61.200 61.200 61.625 -0.425 RESID 112 (S): CB 62.500 62.500 62.932 -0.432 RESID 112 (S): H 9.082 9.082 8.730 0.352 RESID 113 (G): CA 46.300 46.300 46.602 -0.302 RESID 114 (E): N 122.746 122.746 122.378 0.368 RESID 114 (E): HA 3.750 3.750 3.912 -0.162 RESID 114 (E): CA 59.000 59.000 59.305 -0.305 RESID 114 (E): CB 28.900 28.900 29.216 -0.316 RESID 114 (E): H 7.628 7.628 8.143 -0.515 RESID 115 (F): N 118.328 118.328 115.774 2.554 RESID 115 (F): HA 4.420 4.420 4.405 0.015 RESID 115 (F): CA 61.500 61.500 59.776 1.724 RESID 115 (F): CB 36.900 36.900 37.761 -0.862 RESID 115 (F): H 7.102 7.102 7.477 -0.375 RESID 116 (S): N 115.349 115.349 116.635 -1.286 RESID 116 (S): HA 4.510 4.510 4.084 0.426 RESID 116 (S): CA 61.700 61.700 61.500 0.200 RESID 116 (S): CB 62.800 62.800 62.808 -0.008 RESID 116 (S): H 8.940 8.940 6.459 2.481 RESID 117 (A): N 122.730 122.730 122.978 -0.248 RESID 117 (A): HA 4.270 4.270 4.312 -0.042 RESID 117 (A): CA 54.800 54.800 54.252 0.548 RESID 117 (A): CB 17.400 17.400 18.311 -0.911 RESID 117 (A): H 7.501 7.501 8.535 -1.034 RESID 118 (M): N 118.754 118.754 120.486 -1.732 RESID 118 (M): HA 3.950 3.950 4.145 -0.195 RESID 118 (M): CA 60.300 60.300 59.448 0.852 RESID 118 (M): CB 31.500 31.500 32.672 -1.172 RESID 118 (M): H 7.812 7.812 8.090 -0.278 RESID 119 (Y): N 119.385 119.385 118.426 0.959 RESID 119 (Y): HA 4.350 4.350 4.221 0.129 RESID 119 (Y): CA 61.300 61.300 61.628 -0.328 RESID 119 (Y): CB 37.200 37.200 38.429 -1.229 RESID 119 (Y): H 8.213 8.213 7.917 0.296 RESID 120 (N): N 116.665 116.665 118.218 -1.553 RESID 120 (N): HA 4.150 4.150 4.370 -0.220 RESID 120 (N): CA 56.200 56.200 55.999 0.201 RESID 120 (N): CB 37.500 37.500 38.338 -0.838 RESID 120 (N): H 8.592 8.592 7.753 0.839 RESID 121 (M): N 118.788 118.788 118.573 0.215 RESID 121 (M): HA 4.250 4.250 4.086 0.164 RESID 121 (M): CA 59.500 59.500 57.815 1.685 RESID 121 (M): CB 33.800 33.800 31.778 2.022 RESID 121 (M): H 7.900 7.900 7.856 0.044 RESID 122 (M): N 118.670 118.670 119.788 -1.118 RESID 122 (M): HA 3.950 3.950 3.753 0.197 RESID 122 (M): CA 60.300 60.300 58.826 1.474 RESID 122 (M): CB 33.400 33.400 32.346 1.054 RESID 122 (M): H 7.813 7.813 7.372 0.441 RESID 123 (L): N 118.865 118.865 118.989 -0.124 RESID 123 (L): HA 3.910 3.910 3.856 0.054 RESID 123 (L): CA 57.500 57.500 57.943 -0.443 RESID 123 (L): CB 41.500 41.500 41.523 -0.023 RESID 123 (L): H 7.941 7.941 7.298 0.643 RESID 124 (E): N 121.088 121.088 119.414 1.674 RESID 124 (E): HA 3.950 3.950 3.997 -0.047 RESID 124 (E): CA 59.300 59.300 58.866 0.434 RESID 124 (E): CB 29.000 29.000 29.170 -0.170 RESID 124 (E): H 8.398 8.398 7.597 0.801 RESID 125 (V): N 112.092 112.092 118.832 -6.740 RESID 125 (V): HA 4.000 4.000 3.622 0.378 RESID 125 (V): CA 63.100 63.100 65.559 -2.459 RESID 125 (V): CB 31.200 31.200 30.215 0.985 RESID 125 (V): H 7.682 7.682 8.426 -0.744 RESID 126 (S): N 116.396 116.396 115.822 0.574 RESID 126 (S): CA 63.300 63.300 60.914 2.386 RESID 126 (S): CB 62.800 62.800 62.196 0.604 RESID 126 (S): H 7.410 7.410 7.563 -0.153 RESID 127 (G): N 107.199 107.199 110.627 -3.428 RESID 127 (G): CA 48.100 48.100 46.703 1.397 RESID 127 (G): H 7.321 7.321 8.240 -0.919 RESID 128 (P): HA 4.310 4.310 4.104 0.206 RESID 128 (P): CA 64.800 64.800 65.730 -0.930 RESID 128 (P): CB 32.000 32.000 31.351 0.649 RESID 129 (L): N 113.172 113.172 116.388 -3.216 RESID 129 (L): HA 3.900 3.900 3.957 -0.057 RESID 129 (L): CA 57.400 57.400 57.547 -0.147 RESID 129 (L): CB 41.000 41.000 41.477 -0.477 RESID 129 (L): H 6.913 6.913 7.589 -0.676 RESID 130 (E): N 121.331 121.331 119.106 2.225 RESID 130 (E): HA 4.120 4.120 4.171 -0.051 RESID 130 (E): CA 59.300 59.300 59.082 0.218 RESID 130 (E): CB 28.500 28.500 29.467 -0.967 RESID 130 (E): H 8.203 8.203 7.986 0.217 RESID 131 (E): HA 3.970 3.970 4.112 -0.142 RESID 131 (E): CA 58.500 58.500 58.787 -0.287 RESID 131 (E): CB 29.200 29.200 29.431 -0.231 RESID 132 (L): N 115.804 115.804 119.194 -3.390 RESID 132 (L): HA 3.910 3.910 3.841 0.069 RESID 132 (L): CA 53.100 53.100 54.016 -0.916 RESID 132 (L): CB 41.200 41.200 41.459 -0.259 RESID 132 (L): H 6.977 6.977 7.382 -0.405 RESID 133 (G): N 105.653 105.653 106.822 -1.169 RESID 133 (G): CA 45.100 45.100 45.035 0.065 RESID 133 (G): H 7.484 7.484 7.635 -0.151 RESID 134 (V): CA 62.900 62.900 63.046 -0.146 RESID 134 (V): CB 31.800 31.800 31.790 0.010 RESID 137 (M): CA 58.100 58.100 55.672 2.428 RESID 138 (T): N 115.359 115.359 116.236 -0.877 RESID 138 (T): CA 67.100 67.100 65.393 1.707 RESID 138 (T): H 9.225 9.225 8.386 0.839 RESID 139 (K): N 123.109 123.109 120.267 2.842 RESID 139 (K): HA 4.200 4.200 4.057 0.143 RESID 139 (K): CA 57.900 57.900 59.923 -2.023 RESID 139 (K): CB 31.600 31.600 32.268 -0.668 RESID 139 (K): H 8.172 8.172 8.286 -0.114 RESID 140 (T): N 115.472 115.472 116.529 -1.057 RESID 140 (T): HA 4.000 4.000 4.065 -0.065 RESID 140 (T): CA 67.000 67.000 66.388 0.612 RESID 140 (T): CB 68.200 68.200 68.510 -0.311 RESID 140 (T): H 8.063 8.063 8.210 -0.147 RESID 141 (V): N 121.319 121.319 120.969 0.350 RESID 141 (V): HA 3.630 3.630 3.792 -0.162 RESID 141 (V): CA 67.200 67.200 66.245 0.955 RESID 141 (V): CB 31.500 31.500 30.970 0.530 RESID 141 (V): H 7.753 7.753 7.535 0.218 RESID 142 (T): N 114.753 114.753 116.371 -1.618 RESID 142 (T): HA 4.380 4.380 4.250 0.130 RESID 142 (T): CA 65.900 65.900 66.567 -0.667 RESID 142 (T): CB 67.800 67.800 68.502 -0.702 RESID 142 (T): H 8.965 8.965 8.446 0.519 RESID 143 (D): N 123.699 123.699 122.419 1.280 RESID 143 (D): HA 4.410 4.410 4.356 0.054 RESID 143 (D): CA 56.800 56.800 57.203 -0.403 RESID 143 (D): CB 39.000 39.000 40.612 -1.612 RESID 143 (D): H 9.254 9.254 8.598 0.656 RESID 144 (A): N 122.856 122.856 121.993 0.863 RESID 144 (A): HA 4.340 4.340 4.121 0.219 RESID 144 (A): CA 54.700 54.700 54.948 -0.248 RESID 144 (A): CB 19.200 19.200 18.488 0.712 RESID 144 (A): H 7.668 7.668 7.531 0.137 RESID 145 (A): N 119.307 119.307 120.047 -0.740 RESID 145 (A): HA 4.540 4.540 4.176 0.364 RESID 145 (A): CA 52.700 52.700 54.539 -1.839 RESID 145 (A): CB 18.200 18.200 18.351 -0.151 RESID 145 (A): H 7.718 7.718 7.841 -0.123 RESID 146 (E): N 115.837 115.837 118.413 -2.576 RESID 146 (E): HA 4.190 4.190 4.041 0.149 RESID 146 (E): CA 57.300 57.300 58.952 -1.652 RESID 146 (E): CB 29.100 29.100 29.382 -0.282 RESID 146 (E): H 7.491 7.491 7.830 -0.339 RESID 147 (Q): N 115.066 115.066 116.796 -1.730 RESID 147 (Q): HA 4.200 4.200 4.217 -0.017 RESID 147 (Q): CA 55.300 55.300 56.465 -1.165 RESID 147 (Q): CB 30.100 30.100 29.446 0.654 RESID 147 (Q): H 7.248 7.248 7.624 -0.376 RESID 148 (H): N 119.398 119.398 119.246 0.152 RESID 148 (H): HA 5.000 5.000 4.675 0.325 RESID 148 (H): CA 52.500 52.500 54.180 -1.680 RESID 148 (H): CB 31.600 31.600 29.469 2.131 RESID 148 (H): H 7.747 7.747 7.826 -0.079 RESID 149 (P): HA 4.470 4.470 4.458 0.012 RESID 149 (P): CA 62.300 62.300 63.766 -1.466 RESID 149 (P): CB 32.300 32.300 32.269 0.031 RESID 150 (T): N 108.042 108.042 117.664 -9.622 RESID 150 (T): HA 4.040 4.040 3.756 0.284 RESID 150 (T): CA 60.700 60.700 65.835 -5.135 RESID 150 (T): CB 68.400 68.400 68.629 -0.229 RESID 150 (T): H 7.864 7.864 8.773 -0.909 RESID 151 (T): N 134.400 134.400 103.722 30.678 RESID 151 (T): HA 4.550 4.550 4.385 0.165 RESID 151 (T): CA 60.400 60.400 62.443 -2.043 RESID 151 (T): CB 68.900 68.900 69.700 -0.799 RESID 151 (T): H 6.900 6.900 8.044 -1.144 RESID 152 (T): N 108.396 108.396 117.448 -9.052 RESID 152 (T): HA 4.290 4.290 4.141 0.149 RESID 152 (T): CA 57.700 57.700 63.366 -5.666 RESID 152 (T): CB 71.500 71.500 68.748 2.752 RESID 152 (T): H 7.104 7.104 7.702 -0.598 RESID 153 (A): N 122.816 122.816 121.412 1.404 RESID 153 (A): HA 3.030 3.030 3.863 -0.833 RESID 153 (A): CA 54.700 54.700 54.232 0.468 RESID 153 (A): CB 18.800 18.800 18.432 0.368 RESID 153 (A): H 7.580 7.580 8.313 -0.733 RESID 154 (E): N 113.788 113.788 118.421 -4.633 RESID 154 (E): HA 3.740 3.740 4.086 -0.346 RESID 154 (E): CA 59.800 59.800 58.696 1.104 RESID 154 (E): CB 28.300 28.300 29.454 -1.154 RESID 154 (E): H 8.544 8.544 8.562 -0.018 RESID 155 (G): N 108.136 108.136 109.287 -1.151 RESID 155 (G): CA 46.900 46.900 47.223 -0.323 RESID 155 (G): H 7.973 7.973 8.128 -0.155 RESID 156 (I): N 119.992 119.992 122.397 -2.405 RESID 156 (I): HA 3.700 3.700 3.649 0.051 RESID 156 (I): CA 61.400 61.400 65.145 -3.745 RESID 156 (I): CB 34.700 34.700 37.841 -3.141 RESID 156 (I): H 7.688 7.688 8.238 -0.550 RESID 157 (L): N 118.638 118.638 118.552 0.086 RESID 157 (L): HA 3.890 3.890 3.930 -0.040 RESID 157 (L): CA 58.100 58.100 57.503 0.597 RESID 157 (L): CB 40.700 40.700 41.365 -0.665 RESID 157 (L): H 8.535 8.535 7.292 1.243 RESID 158 (E): N 119.400 119.400 117.899 1.501 RESID 158 (E): HA 3.960 3.960 4.169 -0.209 RESID 158 (E): CA 58.200 58.200 58.636 -0.436 RESID 158 (E): CB 27.100 27.100 30.293 -3.193 RESID 158 (E): H 7.606 7.606 7.540 0.066 RESID 159 (I): N 122.226 122.226 120.554 1.672 RESID 159 (I): HA 3.470 3.470 3.555 -0.085 RESID 159 (I): CA 66.000 66.000 64.738 1.262 RESID 159 (I): CB 38.500 38.500 37.471 1.029 RESID 159 (I): H 8.285 8.285 8.661 -0.376 RESID 160 (A): N 121.722 121.722 122.852 -1.130 RESID 160 (A): HA 3.900 3.900 3.875 0.025 RESID 160 (A): CA 55.000 55.000 54.928 0.072 RESID 160 (A): CB 17.900 17.900 18.009 -0.109 RESID 160 (A): H 9.171 9.171 8.039 1.132 RESID 161 (K): N 117.720 117.720 118.724 -1.004 RESID 161 (K): HA 3.870 3.870 3.971 -0.101 RESID 161 (K): CA 59.500 59.500 59.445 0.055 RESID 161 (K): CB 31.600 31.600 32.269 -0.669 RESID 161 (K): H 7.661 7.661 7.853 -0.192 RESID 162 (I): N 122.241 122.241 119.520 2.721 RESID 162 (I): HA 3.710 3.710 3.778 -0.068 RESID 162 (I): CA 65.100 65.100 64.331 0.769 RESID 162 (I): CB 38.100 38.100 38.148 -0.048 RESID 162 (I): H 7.587 7.587 7.617 -0.030 RESID 163 (M): N 120.758 120.758 118.661 2.097 RESID 163 (M): HA 3.790 3.790 4.011 -0.221 RESID 163 (M): CA 60.200 60.200 59.219 0.980 RESID 163 (M): CB 32.200 32.200 32.502 -0.302 RESID 163 (M): H 8.581 8.581 7.501 1.080 RESID 164 (K): N 118.723 118.723 118.499 0.224 RESID 164 (K): HA 3.750 3.750 3.938 -0.188 RESID 164 (K): CA 60.300 60.300 59.989 0.312 RESID 164 (K): CB 31.800 31.800 32.310 -0.510 RESID 164 (K): H 9.221 9.221 8.172 1.049 RESID 165 (T): N 115.639 115.639 115.387 0.252 RESID 165 (T): HA 4.270 4.270 3.994 0.276 RESID 165 (T): CA 66.400 66.400 66.716 -0.316 RESID 165 (T): CB 68.200 68.200 68.331 -0.131 RESID 165 (T): H 8.336 8.336 7.502 0.834 RESID 166 (K): N 121.525 121.525 122.004 -0.479 RESID 166 (K): HA 4.170 4.170 4.100 0.070 RESID 166 (K): CA 58.800 58.800 59.413 -0.613 RESID 166 (K): CB 30.600 30.600 32.109 -1.509 RESID 166 (K): H 7.357 7.357 7.497 -0.140 RESID 167 (L): N 117.600 117.600 120.013 -2.413 RESID 167 (L): HA 3.890 3.890 4.145 -0.255 RESID 167 (L): CA 58.100 58.100 58.267 -0.168 RESID 167 (L): CB 42.000 42.000 41.523 0.477 RESID 167 (L): H 8.090 8.090 7.608 0.482 RESID 168 (Q): N 117.484 117.484 118.712 -1.228 RESID 168 (Q): HA 4.110 4.110 4.181 -0.071 RESID 168 (Q): CA 58.300 58.300 58.787 -0.487 RESID 168 (Q): CB 27.600 27.600 28.506 -0.906 RESID 168 (Q): H 8.793 8.793 8.035 0.758 RESID 169 (R): N 121.344 121.344 120.497 0.847 RESID 169 (R): HA 4.230 4.230 4.011 0.219 RESID 169 (R): CA 59.400 59.400 60.182 -0.782 RESID 169 (R): CB 29.100 29.100 30.211 -1.111 RESID 169 (R): H 8.051 8.051 8.414 -0.363 RESID 170 (V): N 120.397 120.397 118.869 1.528 RESID 170 (V): HA 3.760 3.760 3.675 0.085 RESID 170 (V): CA 66.300 66.300 65.975 0.325 RESID 170 (V): CB 31.600 31.600 31.868 -0.268 RESID 170 (V): H 7.911 7.911 8.404 -0.493 RESID 171 (H): N 122.970 122.970 118.182 4.788 RESID 171 (H): HA 4.010 4.010 4.466 -0.456 RESID 171 (H): CA 60.300 60.300 60.157 0.142 RESID 171 (H): CB 29.600 29.600 29.707 -0.107 RESID 171 (H): H 9.281 9.281 7.772 1.509 RESID 172 (T): N 115.729 115.729 118.241 -2.512 RESID 172 (T): HA 4.360 4.360 4.029 0.331 RESID 172 (T): CA 67.100 67.100 67.840 -0.740 RESID 172 (T): CB 68.600 68.600 68.801 -0.201 RESID 172 (T): H 8.977 8.977 8.681 0.296 RESID 173 (K): N 119.978 119.978 121.267 -1.289 RESID 173 (K): HA 4.200 4.200 4.001 0.199 RESID 173 (K): CA 59.500 59.500 59.853 -0.353 RESID 173 (K): CB 32.100 32.100 32.481 -0.381 RESID 173 (K): H 7.959 7.959 7.898 0.061 RESID 174 (N): N 116.606 116.606 118.008 -1.402 RESID 174 (N): HA 4.450 4.450 4.444 0.006 RESID 174 (N): CA 57.500 57.500 55.861 1.639 RESID 174 (N): CB 40.000 40.000 38.129 1.871 RESID 174 (N): H 7.640 7.640 7.742 -0.102 RESID 175 (Y): N 122.163 122.163 121.990 0.173 RESID 175 (Y): HA 4.030 4.030 4.260 -0.230 RESID 175 (Y): CA 61.100 61.100 61.812 -0.712 RESID 175 (Y): CB 38.000 38.000 38.480 -0.480 RESID 175 (Y): H 9.079 9.079 8.584 0.495 RESID 176 (C): N 116.655 116.655 117.419 -0.764 RESID 176 (C): HA 4.740 4.740 4.205 0.535 RESID 176 (C): CA 58.800 58.800 62.254 -3.454 RESID 176 (C): CB 39.300 39.300 26.041 13.259 RESID 176 (C): H 8.799 8.799 8.357 0.442 RESID 177 (A): N 120.661 120.661 121.092 -0.431 RESID 177 (A): HA 4.080 4.080 4.267 -0.187 RESID 177 (A): CA 54.500 54.500 54.457 0.043 RESID 177 (A): CB 18.800 18.800 18.456 0.344 RESID 177 (A): H 7.337 7.337 7.732 -0.395 RESID 178 (L): N 120.820 120.820 120.891 -0.071 RESID 178 (L): HA 3.850 3.850 3.938 -0.088 RESID 178 (L): CA 57.500 57.500 57.689 -0.189 RESID 178 (L): CB 41.700 41.700 41.772 -0.071 RESID 178 (L): H 8.075 8.075 7.040 1.035 RESID 179 (E): N 117.503 117.503 118.034 -0.531 RESID 179 (E): HA 3.510 3.510 3.615 -0.105 RESID 179 (E): CA 57.900 57.900 58.552 -0.652 RESID 179 (E): CB 26.400 26.400 28.250 -1.850 RESID 179 (E): H 8.066 8.066 7.342 0.724 RESID 180 (K): N 118.823 118.823 118.311 0.512 RESID 180 (K): HA 4.270 4.270 4.213 0.057 RESID 180 (K): CA 57.300 57.300 58.669 -1.369 RESID 180 (K): CB 32.000 32.000 32.361 -0.361 RESID 180 (K): H 7.424 7.424 7.461 -0.037 RESID 181 (K): N 118.403 118.403 117.407 0.996 RESID 181 (K): HA 3.990 3.990 4.093 -0.103 RESID 181 (K): CA 57.900 57.900 58.125 -0.225 RESID 181 (K): CB 31.600 31.600 32.260 -0.660 RESID 181 (K): H 7.381 7.381 7.566 -0.185 RESID 182 (K): N 116.472 116.472 117.663 -1.191 RESID 182 (K): HA 4.030 4.030 4.073 -0.043 RESID 182 (K): CA 57.900 57.900 57.879 0.021 RESID 182 (K): CB 32.700 32.700 32.896 -0.196 RESID 182 (K): H 7.374 7.374 7.430 -0.056 RESID 183 (N): N 114.082 114.082 112.690 1.392 RESID 183 (N): HA 5.050 5.050 5.066 -0.016 RESID 183 (N): CA 49.700 49.700 51.842 -2.142 RESID 183 (N): CB 39.100 39.100 40.449 -1.349 RESID 183 (N): H 7.643 7.643 7.590 0.053 RESID 184 (P): HA 4.600 4.600 4.422 0.178 RESID 184 (P): CA 64.100 64.100 64.375 -0.275 RESID 184 (P): CB 31.900 31.900 31.944 -0.044 RESID 185 (N): N 114.209 114.209 116.115 -1.906 RESID 185 (N): HA 4.820 4.820 4.620 0.200 RESID 185 (N): CA 52.600 52.600 53.613 -1.013 RESID 185 (N): CB 38.300 38.300 37.977 0.323 RESID 185 (N): H 7.866 7.866 8.308 -0.442 RESID 186 (F): N 122.429 122.429 123.246 -0.817 RESID 186 (F): HA 4.350 4.350 4.450 -0.100 RESID 186 (F): CA 58.800 58.800 57.973 0.827 RESID 186 (F): CB 39.600 39.600 38.461 1.139 RESID 186 (F): H 8.035 8.035 7.441 0.594 RESID 187 (T): N 120.308 120.308 120.229 0.079 RESID 187 (T): HA 4.110 4.110 4.226 -0.116 RESID 187 (T): CA 59.700 59.700 61.311 -1.611 RESID 187 (T): CB 70.400 70.400 70.194 0.206 RESID 187 (T): H 7.687 7.687 7.527 0.160 RESID 188 (D): N 122.010 122.010 121.744 0.266 RESID 188 (D): HA 4.380 4.380 4.643 -0.263 RESID 188 (D): CA 54.000 54.000 53.592 0.408 RESID 188 (D): CB 45.000 45.000 42.920 2.080 RESID 188 (D): H 7.732 7.732 8.388 -0.656 RESID 189 (E): N 127.772 127.772 125.103 2.669 RESID 189 (E): HA 4.000 4.000 4.034 -0.034 RESID 189 (E): CA 58.900 58.900 58.264 0.636 RESID 189 (E): CB 28.900 28.900 29.939 -1.040 RESID 189 (E): H 9.002 9.002 8.618 0.384 RESID 190 (K): N 117.753 117.753 118.468 -0.715 RESID 190 (K): HA 4.230 4.230 4.141 0.089 RESID 190 (K): CA 57.600 57.600 57.963 -0.363 RESID 190 (K): CB 31.900 31.900 32.811 -0.911 RESID 190 (K): H 9.144 9.144 8.326 0.818 RESID 191 (C): N 115.894 115.894 117.395 -1.501 RESID 191 (C): HA 4.970 4.970 4.666 0.304 RESID 191 (C): CA 52.800 52.800 57.638 -4.838 RESID 191 (C): CB 38.300 38.300 28.742 9.558 RESID 191 (C): H 7.999 7.999 8.204 -0.205 RESID 192 (K): N 121.894 121.894 123.498 -1.604 RESID 192 (K): HA 4.290 4.290 4.112 0.178 RESID 192 (K): CA 56.600 56.600 56.310 0.289 RESID 192 (K): CB 32.600 32.600 33.153 -0.553 RESID 192 (K): H 7.718 7.718 8.317 -0.599 RESID 193 (N): N 118.976 118.976 120.090 -1.114 RESID 193 (N): HA 4.790 4.790 4.557 0.233 RESID 193 (N): CA 53.000 53.000 53.071 -0.070 RESID 193 (N): CB 38.500 38.500 38.315 0.185 RESID 193 (N): H 8.497 8.497 8.427 0.070 N HA C CA CB H RESID 31 (K): -2.940 -0.017 ----- -0.733 1.599 0.994 RESID 32 (G): -1.733 ----- ----- 1.390 ----- 0.574 RESID 33 (E): 6.293 -0.040 ----- -0.446 -0.794 0.251 RESID 34 (T): 1.568 0.160 ----- 0.420 0.203 -0.750 RESID 35 (K): -1.533 -0.555 ----- 0.887 -0.504 -0.737 RESID 36 (I): -0.213 -0.345 ----- 0.815 0.118 -0.461 RESID 37 (I): -3.599 0.073 ----- -0.773 1.289 -0.363 RESID 38 (L): -1.512 0.218 ----- -0.630 -1.312 0.396 RESID 39 (E): -0.399 0.007 ----- 0.055 -1.217 1.039 RESID 40 (R): 1.026 0.113 ----- -0.507 -0.255 -0.745 RESID 41 (S): -0.809 -0.077 ----- 0.017 -0.219 0.134 RESID 42 (A): -0.317 -0.314 ----- -0.687 -1.170 0.807 RESID 43 (K): 2.390 0.060 ----- -0.938 -0.635 -0.431 RESID 44 (D): -2.503 -0.041 ----- -0.132 -1.135 -0.139 RESID 45 (I): -2.750 0.042 ----- -0.272 -0.537 -0.418 RESID 46 (T): 0.530 0.252 ----- -0.990 -0.943 -0.513 RESID 47 (D): 0.810 0.041 ----- 0.148 -1.714 0.722 RESID 48 (E): 2.602 0.197 ----- -0.830 -0.611 -0.013 RESID 49 (I): 0.814 -0.164 ----- 1.460 0.272 1.111 RESID 50 (N): 0.069 0.085 ----- -0.331 -0.554 0.513 RESID 51 (K): 1.386 0.041 ----- -0.092 -0.683 0.614 RESID 52 (I): 2.075 -0.088 ----- 1.856 1.609 0.789 RESID 53 (K): -2.378 0.069 ----- 0.155 0.214 0.682 RESID 54 (K): 3.719 0.165 ----- -1.188 -0.491 -0.367 RESID 55 (D): 1.474 -0.142 ----- -0.144 -1.207 0.679 RESID 56 (A): 1.283 -0.714 ----- -0.221 -1.669 0.478 RESID 57 (A): 0.877 0.181 ----- 0.250 -1.135 -0.738 RESID 58 (D): -0.384 -0.033 ----- -0.166 -0.594 0.247 RESID 59 (N): 0.668 -0.011 ----- 0.310 0.763 -0.121 RESID 60 (N): -1.717 -0.047 ----- 0.115 -0.187 0.147 RESID 61 (V): 0.739 -0.325 ----- 1.064 -1.867 0.444 RESID 62 (N): 3.767 -0.038 ----- -1.411 0.384 -0.199 RESID 63 (F): -1.129 ----- ----- -0.810 -1.103 0.559 RESID 64 (A): 1.318 0.212 ----- -0.041 -0.215 -0.186 RESID 65 (A): -3.186 0.224 ----- -0.763 0.353 0.758 RESID 66 (F): 0.266 -0.044 ----- 0.226 0.119 0.353 RESID 67 (T): 0.359 0.138 ----- -1.321 -0.156 -0.127 RESID 68 (D): 0.170 0.086 ----- -1.160 -0.717 0.450 RESID 69 (S): -2.342 -0.167 ----- 0.217 0.073 -0.116 RESID 70 (E): -3.994 -0.141 ----- 0.545 -2.917 0.042 RESID 71 (T): 0.052 -0.147 ----- -0.028 0.300 -0.243 RESID 72 (G): 1.509 ----- ----- 0.494 ----- 1.149 RESID 73 (S): 0.658 0.338 ----- -0.281 -0.032 -0.005 RESID 75 (V): -2.459 -0.379 ----- 1.712 -1.842 0.047 RESID 76 (S): -1.857 0.086 ----- -1.386 -0.451 -0.721 RESID 77 (E): 2.254 0.136 ----- -1.200 1.387 -0.506 RESID 78 (N): 5.204 -0.124 ----- 0.085 -1.812 0.652 RESID 79 (S): ----- ----- ----- -2.004 -0.851 ----- RESID 80 (F): -1.512 -0.060 ----- -0.249 -0.563 -0.108 RESID 81 (I): 0.859 0.013 ----- -0.392 0.072 -0.011 RESID 82 (L): -1.990 0.215 ----- -0.526 1.358 0.082 RESID 83 (E): -2.131 -0.359 ----- -0.377 -0.807 -0.640 RESID 84 (A): 0.245 -0.182 ----- 0.077 0.379 0.037 RESID 85 (K): -2.285 0.122 ----- 1.072 -0.621 0.248 RESID 86 (V): 4.107 -0.348 ----- 1.622 0.180 0.883 RESID 87 (R): 3.068 -0.006 ----- -0.228 1.125 1.235 RESID 88 (A): -0.864 -0.202 ----- -0.476 0.027 1.230 RESID 89 (T): -5.748 0.270 ----- -0.123 -0.387 0.784 RESID 90 (T): 2.936 0.231 ----- 1.224 -0.427 -0.364 RESID 91 (V): -2.115 0.271 ----- -0.173 -0.870 0.232 RESID 92 (A): 3.447 0.295 ----- -0.507 1.435 0.721 RESID 93 (E): 2.113 -0.233 ----- 0.567 -0.850 0.095 RESID 94 (K): -0.011 0.049 ----- 0.016 -0.663 0.108 RESID 95 (F): 2.482 0.417 ----- -2.212 0.044 -0.110 RESID 96 (V): 0.367 -0.664 ----- 0.693 -0.555 0.443 RESID 97 (T): 0.995 0.289 ----- -0.929 -0.193 0.067 RESID 98 (A): 2.085 0.103 ----- 0.256 -1.155 -0.596 RESID 99 (I): 1.252 -0.096 ----- -1.502 -2.748 0.011 RESID 100 (E): 0.368 -0.267 ----- 0.392 -0.111 0.650 RESID 101 (G): 1.134 ----- ----- 1.420 ----- 1.147 RESID 102 (E): -1.845 0.258 ----- -0.929 -0.971 -0.361 RESID 103 (A): 3.203 -0.053 ----- 2.662 -2.062 1.469 RESID 104 (T): -4.769 0.271 ----- 4.006 -1.522 0.426 RESID 105 (K): 3.744 -0.056 ----- 1.898 -0.680 -0.608 RESID 106 (L): -4.205 0.434 ----- -2.423 0.181 -0.664 RESID 107 (K): 3.627 -0.018 ----- 1.682 0.601 -0.663 RESID 108 (K): -1.451 0.203 ----- -0.692 0.184 1.014 RESID 109 (T): -5.225 -0.172 ----- 1.077 2.249 -0.141 RESID 110 (G): 1.092 ----- ----- -1.667 ----- 1.152 RESID 111 (S): 2.667 0.337 ----- -0.524 0.599 0.720 RESID 112 (S): -0.850 ----- ----- -0.425 -0.432 0.352 RESID 113 (G): ----- ----- ----- -0.302 ----- ----- RESID 114 (E): 0.368 -0.162 ----- -0.305 -0.316 -0.515 RESID 115 (F): 2.554 0.015 ----- 1.724 -0.862 -0.375 RESID 116 (S): -1.286 0.426 ----- 0.200 -0.008 2.481 RESID 117 (A): -0.248 -0.042 ----- 0.548 -0.911 -1.034 RESID 118 (M): -1.732 -0.195 ----- 0.852 -1.172 -0.278 RESID 119 (Y): 0.959 0.129 ----- -0.328 -1.229 0.296 RESID 120 (N): -1.553 -0.220 ----- 0.201 -0.838 0.839 RESID 121 (M): 0.215 0.164 ----- 1.685 2.022 0.044 RESID 122 (M): -1.118 0.197 ----- 1.474 1.054 0.441 RESID 123 (L): -0.124 0.054 ----- -0.443 -0.023 0.643 RESID 124 (E): 1.674 -0.047 ----- 0.434 -0.170 0.801 RESID 125 (V): -6.740 0.378 ----- -2.459 0.985 -0.744 RESID 126 (S): 0.574 ----- ----- 2.386 0.604 -0.153 RESID 127 (G): -3.428 ----- ----- 1.397 ----- -0.919 RESID 128 (P): ----- 0.206 ----- -0.930 0.649 ----- RESID 129 (L): -3.216 -0.057 ----- -0.147 -0.477 -0.676 RESID 130 (E): 2.225 -0.051 ----- 0.218 -0.967 0.217 RESID 131 (E): ----- -0.142 ----- -0.287 -0.231 ----- RESID 132 (L): -3.390 0.069 ----- -0.916 -0.259 -0.405 RESID 133 (G): -1.169 ----- ----- 0.065 ----- -0.151 RESID 134 (V): ----- ----- ----- -0.146 0.010 ----- RESID 137 (M): ----- ----- ----- 2.428 ----- ----- RESID 138 (T): -0.877 ----- ----- 1.707 ----- 0.839 RESID 139 (K): 2.842 0.143 ----- -2.023 -0.668 -0.114 RESID 140 (T): -1.057 -0.065 ----- 0.612 -0.311 -0.147 RESID 141 (V): 0.350 -0.162 ----- 0.955 0.530 0.218 RESID 142 (T): -1.618 0.130 ----- -0.667 -0.702 0.519 RESID 143 (D): 1.280 0.054 ----- -0.403 -1.612 0.656 RESID 144 (A): 0.863 0.219 ----- -0.248 0.712 0.137 RESID 145 (A): -0.740 0.364 ----- -1.839 -0.151 -0.123 RESID 146 (E): -2.576 0.149 ----- -1.652 -0.282 -0.339 RESID 147 (Q): -1.730 -0.017 ----- -1.165 0.654 -0.376 RESID 148 (H): 0.152 0.325 ----- -1.680 2.131 -0.079 RESID 149 (P): ----- 0.012 ----- -1.466 0.031 ----- RESID 150 (T): -9.622 0.284 ----- -5.135 -0.229 -0.909 RESID 151 (T): 30.678 0.165 ----- -2.043 -0.799 -1.144 RESID 152 (T): -9.052 0.149 ----- -5.666 2.752 -0.598 RESID 153 (A): 1.404 -0.833 ----- 0.468 0.368 -0.733 RESID 154 (E): -4.633 -0.346 ----- 1.104 -1.154 -0.018 RESID 155 (G): -1.151 ----- ----- -0.323 ----- -0.155 RESID 156 (I): -2.405 0.051 ----- -3.745 -3.141 -0.550 RESID 157 (L): 0.086 -0.040 ----- 0.597 -0.665 1.243 RESID 158 (E): 1.501 -0.209 ----- -0.436 -3.193 0.066 RESID 159 (I): 1.672 -0.085 ----- 1.262 1.029 -0.376 RESID 160 (A): -1.130 0.025 ----- 0.072 -0.109 1.132 RESID 161 (K): -1.004 -0.101 ----- 0.055 -0.669 -0.192 RESID 162 (I): 2.721 -0.068 ----- 0.769 -0.048 -0.030 RESID 163 (M): 2.097 -0.221 ----- 0.980 -0.302 1.080 RESID 164 (K): 0.224 -0.188 ----- 0.312 -0.510 1.049 RESID 165 (T): 0.252 0.276 ----- -0.316 -0.131 0.834 RESID 166 (K): -0.479 0.070 ----- -0.613 -1.509 -0.140 RESID 167 (L): -2.413 -0.255 ----- -0.168 0.477 0.482 RESID 168 (Q): -1.228 -0.071 ----- -0.487 -0.906 0.758 RESID 169 (R): 0.847 0.219 ----- -0.782 -1.111 -0.363 RESID 170 (V): 1.528 0.085 ----- 0.325 -0.268 -0.493 RESID 171 (H): 4.788 -0.456 ----- 0.142 -0.107 1.509 RESID 172 (T): -2.512 0.331 ----- -0.740 -0.201 0.296 RESID 173 (K): -1.289 0.199 ----- -0.353 -0.381 0.061 RESID 174 (N): -1.402 0.006 ----- 1.639 1.871 -0.102 RESID 175 (Y): 0.173 -0.230 ----- -0.712 -0.480 0.495 RESID 176 (C): -0.764 0.535 ----- -3.454 13.259 0.442 RESID 177 (A): -0.431 -0.187 ----- 0.043 0.344 -0.395 RESID 178 (L): -0.071 -0.088 ----- -0.189 -0.071 1.035 RESID 179 (E): -0.531 -0.105 ----- -0.652 -1.850 0.724 RESID 180 (K): 0.512 0.057 ----- -1.369 -0.361 -0.037 RESID 181 (K): 0.996 -0.103 ----- -0.225 -0.660 -0.185 RESID 182 (K): -1.191 -0.043 ----- 0.021 -0.196 -0.056 RESID 183 (N): 1.392 -0.016 ----- -2.142 -1.349 0.053 RESID 184 (P): ----- 0.178 ----- -0.275 -0.044 ----- RESID 185 (N): -1.906 0.200 ----- -1.013 0.323 -0.442 RESID 186 (F): -0.817 -0.100 ----- 0.827 1.139 0.594 RESID 187 (T): 0.079 -0.116 ----- -1.611 0.206 0.160 RESID 188 (D): 0.266 -0.263 ----- 0.408 2.080 -0.656 RESID 189 (E): 2.669 -0.034 ----- 0.636 -1.040 0.384 RESID 190 (K): -0.715 0.089 ----- -0.363 -0.911 0.818 RESID 191 (C): -1.501 0.304 ----- -4.838 9.558 -0.205 RESID 192 (K): -1.604 0.178 ----- 0.289 -0.553 -0.599 RESID 193 (N): -1.114 0.233 ----- -0.070 0.185 0.070 DATA CS_STAT_INFO N RMS: 3.469 ppm Count: 153 Average Difference: 0.037 +/- 3.480 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 159 Average Difference: -0.024 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.321 ppm Count: 161 Average Difference: 0.194 +/- 1.310 ppm DATA CS_STAT_INFO CB RMS: 1.683 ppm Count: 151 Average Difference: 0.133 +/- 1.683 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 153 Average Difference: -0.148 +/- 0.615 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 30 (L): N 118.365 118.365 122.221 -3.856 RESID 30 (L): HA 4.360 4.360 4.626 -0.266 RESID 30 (L): CA 54.400 54.400 54.123 0.277 RESID 30 (L): CB 43.200 43.200 42.546 0.654 RESID 30 (L): H 8.544 8.544 7.827 0.717 RESID 31 (K): N 119.962 119.962 121.859 -1.897 RESID 31 (K): HA 4.660 4.660 4.541 0.119 RESID 31 (K): CA 54.500 54.500 55.563 -1.063 RESID 31 (K): CB 35.700 35.700 34.702 0.998 RESID 31 (K): H 9.499 9.499 8.448 1.051 RESID 32 (G): N 107.471 107.471 111.860 -4.389 RESID 32 (G): CA 45.900 45.900 45.466 0.434 RESID 32 (G): H 8.548 8.548 8.425 0.123 RESID 33 (E): N 124.823 124.823 123.192 1.631 RESID 33 (E): HA 4.010 4.010 4.093 -0.083 RESID 33 (E): CA 58.400 58.400 59.089 -0.689 RESID 33 (E): CB 28.800 28.800 29.234 -0.434 RESID 33 (E): H 9.049 9.049 8.860 0.189 RESID 34 (T): N 116.008 116.008 115.703 0.305 RESID 34 (T): HA 4.150 4.150 3.950 0.201 RESID 34 (T): CA 66.200 66.200 66.292 -0.092 RESID 34 (T): CB 68.500 68.500 68.365 0.135 RESID 34 (T): H 7.772 7.772 8.287 -0.515 RESID 35 (K): N 119.081 119.081 120.811 -1.730 RESID 35 (K): HA 3.650 3.650 4.222 -0.572 RESID 35 (K): CA 59.400 59.400 59.055 0.345 RESID 35 (K): CB 32.300 32.300 32.761 -0.461 RESID 35 (K): H 6.838 6.838 7.594 -0.756 RESID 36 (I): N 116.476 116.476 115.936 0.540 RESID 36 (I): HA 3.740 3.740 4.145 -0.405 RESID 36 (I): CA 63.800 63.800 62.827 0.973 RESID 36 (I): CB 38.100 38.100 37.622 0.478 RESID 36 (I): H 7.020 7.020 7.317 -0.297 RESID 37 (I): N 119.272 119.272 122.641 -3.369 RESID 37 (I): HA 3.690 3.690 3.591 0.099 RESID 37 (I): CA 64.500 64.500 65.429 -0.929 RESID 37 (I): CB 39.400 39.400 38.081 1.319 RESID 37 (I): H 8.507 8.507 8.969 -0.462 RESID 38 (L): N 118.624 118.624 119.919 -1.295 RESID 38 (L): HA 4.270 4.270 4.028 0.242 RESID 38 (L): CA 57.600 57.600 58.042 -0.442 RESID 38 (L): CB 40.100 40.100 41.578 -1.478 RESID 38 (L): H 8.363 8.363 7.865 0.498 RESID 39 (E): N 118.123 118.123 119.211 -1.088 RESID 39 (E): HA 4.000 4.000 3.981 0.019 RESID 39 (E): CA 59.900 59.900 59.635 0.265 RESID 39 (E): CB 28.000 28.000 29.445 -1.445 RESID 39 (E): H 8.663 8.663 7.808 0.855 RESID 40 (R): N 120.230 120.230 119.331 0.899 RESID 40 (R): HA 4.190 4.190 4.002 0.188 RESID 40 (R): CA 58.500 58.500 59.834 -1.334 RESID 40 (R): CB 29.500 29.500 30.266 -0.766 RESID 40 (R): H 7.977 7.977 8.734 -0.757 RESID 41 (S): N 114.690 114.690 115.321 -0.631 RESID 41 (S): HA 4.210 4.210 4.282 -0.072 RESID 41 (S): CA 61.900 61.900 62.090 -0.190 RESID 41 (S): CB 63.000 63.000 63.428 -0.428 RESID 41 (S): H 7.975 7.975 7.870 0.105 RESID 42 (A): N 124.202 124.202 123.862 0.340 RESID 42 (A): HA 3.670 3.670 4.035 -0.365 RESID 42 (A): CA 54.700 54.700 54.936 -0.236 RESID 42 (A): CB 17.200 17.200 18.334 -1.134 RESID 42 (A): H 8.578 8.578 7.978 0.600 RESID 43 (K): N 121.324 121.324 118.960 2.364 RESID 43 (K): HA 4.060 4.060 3.983 0.077 RESID 43 (K): CA 58.400 58.400 59.053 -0.653 RESID 43 (K): CB 31.300 31.300 31.914 -0.614 RESID 43 (K): H 7.958 7.958 8.451 -0.493 RESID 44 (D): N 118.176 118.176 120.020 -1.844 RESID 44 (D): HA 4.390 4.390 4.392 -0.002 RESID 44 (D): CA 57.200 57.200 57.421 -0.221 RESID 44 (D): CB 39.300 39.300 40.368 -1.069 RESID 44 (D): H 8.111 8.111 7.880 0.231 RESID 45 (I): N 117.643 117.643 120.621 -2.978 RESID 45 (I): HA 3.820 3.820 3.740 0.080 RESID 45 (I): CA 64.700 64.700 64.892 -0.192 RESID 45 (I): CB 37.600 37.600 38.007 -0.407 RESID 45 (I): H 7.417 7.417 7.470 -0.053 RESID 46 (T): N 116.310 116.310 115.684 0.626 RESID 46 (T): HA 4.160 4.160 3.944 0.216 RESID 46 (T): CA 66.200 66.200 66.723 -0.523 RESID 46 (T): CB 67.500 67.500 68.268 -0.768 RESID 46 (T): H 7.702 7.702 8.140 -0.438 RESID 47 (D): N 121.550 121.550 121.264 0.286 RESID 47 (D): HA 4.460 4.460 4.481 -0.021 RESID 47 (D): CA 57.000 57.000 56.656 0.344 RESID 47 (D): CB 39.400 39.400 40.882 -1.482 RESID 47 (D): H 9.154 9.154 8.265 0.889 RESID 48 (E): N 122.105 122.105 119.435 2.670 RESID 48 (E): HA 4.270 4.270 4.043 0.227 RESID 48 (E): CA 58.500 58.500 59.304 -0.805 RESID 48 (E): CB 29.000 29.000 29.568 -0.568 RESID 48 (E): H 7.812 7.812 8.290 -0.478 RESID 49 (I): N 119.770 119.770 118.113 1.657 RESID 49 (I): HA 3.580 3.580 3.845 -0.265 RESID 49 (I): CA 65.700 65.700 63.559 2.141 RESID 49 (I): CB 36.900 36.900 36.663 0.237 RESID 49 (I): H 8.655 8.655 7.502 1.153 RESID 50 (N): N 118.094 118.094 118.976 -0.882 RESID 50 (N): HA 4.460 4.460 4.386 0.074 RESID 50 (N): CA 55.900 55.900 56.410 -0.510 RESID 50 (N): CB 37.000 37.000 38.271 -1.271 RESID 50 (N): H 8.399 8.399 8.017 0.382 RESID 51 (K): N 122.985 122.985 119.228 3.757 RESID 51 (K): HA 4.100 4.100 4.047 0.053 RESID 51 (K): CA 59.500 59.500 59.639 -0.140 RESID 51 (K): CB 31.700 31.700 32.273 -0.573 RESID 51 (K): H 7.949 7.949 7.590 0.359 RESID 52 (I): N 121.342 121.342 119.557 1.785 RESID 52 (I): HA 3.790 3.790 3.943 -0.153 RESID 52 (I): CA 65.800 65.800 63.556 2.244 RESID 52 (I): CB 38.500 38.500 36.983 1.517 RESID 52 (I): H 8.584 8.584 7.405 1.179 RESID 53 (K): N 118.268 118.268 120.018 -1.750 RESID 53 (K): HA 3.920 3.920 3.358 0.562 RESID 53 (K): CA 60.400 60.400 59.971 0.429 RESID 53 (K): CB 32.100 32.100 31.716 0.384 RESID 53 (K): H 8.548 8.548 7.643 0.905 RESID 54 (K): N 122.485 122.485 119.603 2.882 RESID 54 (K): HA 4.160 4.160 3.906 0.254 RESID 54 (K): CA 58.900 58.900 59.752 -0.852 RESID 54 (K): CB 31.800 31.800 32.334 -0.534 RESID 54 (K): H 7.855 7.855 7.738 0.117 RESID 55 (D): N 120.775 120.775 119.497 1.278 RESID 55 (D): HA 4.340 4.340 4.340 -0.000 RESID 55 (D): CA 56.900 56.900 57.670 -0.770 RESID 55 (D): CB 39.900 39.900 40.957 -1.057 RESID 55 (D): H 8.813 8.813 8.082 0.731 RESID 56 (A): N 123.205 123.205 121.435 1.770 RESID 56 (A): HA 3.520 3.520 4.131 -0.611 RESID 56 (A): CA 55.100 55.100 55.180 -0.080 RESID 56 (A): CB 17.100 17.100 18.550 -1.450 RESID 56 (A): H 9.101 9.101 8.459 0.642 RESID 57 (A): N 121.461 121.461 121.280 0.181 RESID 57 (A): HA 4.240 4.240 3.928 0.312 RESID 57 (A): CA 54.800 54.800 54.721 0.079 RESID 57 (A): CB 17.300 17.300 18.316 -1.016 RESID 57 (A): H 7.770 7.770 8.113 -0.343 RESID 58 (D): N 119.548 119.548 119.220 0.328 RESID 58 (D): HA 4.390 4.390 4.413 -0.023 RESID 58 (D): CA 56.400 56.400 56.540 -0.140 RESID 58 (D): CB 39.800 39.800 40.418 -0.618 RESID 58 (D): H 8.443 8.443 8.451 -0.008 RESID 59 (N): N 115.622 115.622 116.242 -0.620 RESID 59 (N): HA 4.650 4.650 4.531 0.119 RESID 59 (N): CA 53.000 53.000 52.995 0.005 RESID 59 (N): CB 39.200 39.200 38.847 0.353 RESID 59 (N): H 7.500 7.500 7.782 -0.282 RESID 60 (N): N 116.019 116.019 117.024 -1.005 RESID 60 (N): HA 4.330 4.330 4.313 0.017 RESID 60 (N): CA 54.300 54.300 54.159 0.141 RESID 60 (N): CB 36.700 36.700 36.923 -0.223 RESID 60 (N): H 7.930 7.930 7.726 0.204 RESID 61 (V): N 119.072 119.072 118.448 0.624 RESID 61 (V): HA 3.960 3.960 4.349 -0.389 RESID 61 (V): CA 61.500 61.500 59.721 1.779 RESID 61 (V): CB 32.600 32.600 35.922 -3.322 RESID 61 (V): H 8.245 8.245 7.604 0.641 RESID 62 (N): N 125.564 125.564 124.397 1.167 RESID 62 (N): HA 4.640 4.640 4.717 -0.077 RESID 62 (N): CA 52.100 52.100 54.164 -2.064 RESID 62 (N): CB 38.600 38.600 37.792 0.808 RESID 62 (N): H 8.524 8.524 8.813 -0.289 RESID 63 (F): N 125.711 125.711 125.280 0.431 RESID 63 (F): CA 60.700 60.700 60.310 0.390 RESID 63 (F): CB 38.300 38.300 39.362 -1.062 RESID 63 (F): H 8.904 8.904 8.318 0.586 RESID 64 (A): N 121.816 121.816 122.700 -0.884 RESID 64 (A): HA 4.200 4.200 3.960 0.240 RESID 64 (A): CA 53.800 53.800 54.472 -0.672 RESID 64 (A): CB 17.700 17.700 17.904 -0.204 RESID 64 (A): H 8.492 8.492 8.383 0.109 RESID 65 (A): N 118.873 118.873 119.151 -0.278 RESID 65 (A): HA 4.180 4.180 4.142 0.038 RESID 65 (A): CA 53.400 53.400 53.648 -0.248 RESID 65 (A): CB 18.500 18.500 18.203 0.297 RESID 65 (A): H 7.984 7.984 7.806 0.178 RESID 66 (F): N 115.587 115.587 115.875 -0.288 RESID 66 (F): HA 4.060 4.060 3.984 0.076 RESID 66 (F): CA 60.700 60.700 60.102 0.598 RESID 66 (F): CB 38.500 38.500 38.576 -0.076 RESID 66 (F): H 7.795 7.795 7.820 -0.025 RESID 67 (T): N 109.477 109.477 109.200 0.277 RESID 67 (T): HA 4.330 4.330 4.215 0.115 RESID 67 (T): CA 61.900 61.900 63.220 -1.320 RESID 67 (T): CB 69.000 69.000 70.423 -1.423 RESID 67 (T): H 7.563 7.563 7.583 -0.020 RESID 68 (D): N 122.883 122.883 121.821 1.062 RESID 68 (D): HA 4.650 4.650 4.310 0.340 RESID 68 (D): CA 54.600 54.600 54.921 -0.321 RESID 68 (D): CB 40.900 40.900 40.281 0.619 RESID 68 (D): H 7.969 7.969 7.859 0.110 RESID 69 (S): N 115.778 115.778 112.460 3.318 RESID 69 (S): HA 4.410 4.410 4.221 0.189 RESID 69 (S): CA 58.500 58.500 59.736 -1.236 RESID 69 (S): CB 63.400 63.400 63.659 -0.259 RESID 69 (S): H 8.277 8.277 7.830 0.447 RESID 70 (E): N 122.040 122.040 121.848 0.192 RESID 70 (E): HA 4.360 4.360 4.171 0.189 RESID 70 (E): CA 56.600 56.600 56.793 -0.193 RESID 70 (E): CB 29.300 29.300 30.300 -1.000 RESID 70 (E): H 8.464 8.464 8.203 0.261 RESID 71 (T): N 113.162 113.162 112.569 0.593 RESID 71 (T): HA 4.320 4.320 4.222 0.098 RESID 71 (T): CA 61.900 61.900 62.581 -0.681 RESID 71 (T): CB 69.200 69.200 69.628 -0.428 RESID 71 (T): H 8.060 8.060 8.221 -0.161 RESID 72 (G): N 111.140 111.140 108.889 2.251 RESID 72 (G): CA 45.200 45.200 44.364 0.836 RESID 72 (G): H 8.412 8.412 8.219 0.193 RESID 73 (S): N 115.757 115.757 114.952 0.805 RESID 73 (S): HA 4.410 4.410 4.436 -0.026 RESID 73 (S): CA 58.400 58.400 58.211 0.189 RESID 73 (S): CB 63.400 63.400 64.197 -0.797 RESID 73 (S): H 8.237 8.237 8.265 -0.028 RESID 75 (V): N 118.866 118.866 124.651 -5.785 RESID 75 (V): HA 4.150 4.150 3.859 0.291 RESID 75 (V): CA 61.900 61.900 64.000 -2.100 RESID 75 (V): CB 32.600 32.600 32.404 0.196 RESID 75 (V): H 7.997 7.997 8.888 -0.891 RESID 76 (S): N 117.059 117.059 111.893 5.166 RESID 76 (S): HA 4.280 4.280 4.095 0.185 RESID 76 (S): CA 58.600 58.600 58.632 -0.032 RESID 76 (S): CB 63.400 63.400 63.131 0.269 RESID 76 (S): H 8.183 8.183 8.476 -0.293 RESID 77 (E): N 121.924 121.924 120.984 0.940 RESID 77 (E): HA 4.320 4.320 4.049 0.271 RESID 77 (E): CA 55.900 55.900 58.093 -2.193 RESID 77 (E): CB 29.700 29.700 30.094 -0.394 RESID 77 (E): H 8.302 8.302 8.618 -0.316 RESID 78 (N): N 120.401 120.401 118.056 2.345 RESID 78 (N): HA 4.760 4.760 4.730 0.030 RESID 78 (N): CA 52.900 52.900 53.617 -0.717 RESID 78 (N): CB 39.100 39.100 38.900 0.200 RESID 78 (N): H 8.308 8.308 8.219 0.089 RESID 79 (S): CA 58.300 58.300 60.651 -2.351 RESID 79 (S): CB 62.300 62.300 63.424 -1.124 RESID 80 (F): N 121.812 121.812 123.946 -2.134 RESID 80 (F): HA 4.220 4.220 4.276 -0.056 RESID 80 (F): CA 61.200 61.200 61.044 0.156 RESID 80 (F): CB 38.200 38.200 38.510 -0.310 RESID 80 (F): H 8.280 8.280 8.334 -0.054 RESID 81 (I): N 119.199 119.199 118.903 0.296 RESID 81 (I): HA 3.230 3.230 2.753 0.477 RESID 81 (I): CA 63.600 63.600 64.356 -0.756 RESID 81 (I): CB 36.700 36.700 37.062 -0.362 RESID 81 (I): H 7.483 7.483 7.303 0.180 RESID 82 (L): N 117.108 117.108 119.220 -2.112 RESID 82 (L): HA 4.120 4.120 3.762 0.358 RESID 82 (L): CA 57.600 57.600 58.614 -1.014 RESID 82 (L): CB 42.700 42.700 41.354 1.346 RESID 82 (L): H 7.464 7.464 7.719 -0.255 RESID 83 (E): N 117.300 117.300 119.183 -1.883 RESID 83 (E): HA 3.670 3.670 3.979 -0.309 RESID 83 (E): CA 58.900 58.900 59.292 -0.392 RESID 83 (E): CB 29.100 29.100 29.894 -0.794 RESID 83 (E): H 8.093 8.093 8.603 -0.510 RESID 84 (A): N 122.149 122.149 121.660 0.489 RESID 84 (A): HA 3.850 3.850 4.131 -0.281 RESID 84 (A): CA 55.000 55.000 54.723 0.277 RESID 84 (A): CB 18.400 18.400 18.052 0.348 RESID 84 (A): H 8.431 8.431 8.123 0.308 RESID 85 (K): N 116.458 116.458 118.720 -2.262 RESID 85 (K): HA 3.960 3.960 3.896 0.064 RESID 85 (K): CA 60.700 60.700 59.170 1.530 RESID 85 (K): CB 31.800 31.800 32.236 -0.436 RESID 85 (K): H 8.122 8.122 7.582 0.540 RESID 86 (V): N 122.206 122.206 118.638 3.568 RESID 86 (V): HA 3.340 3.340 3.592 -0.252 RESID 86 (V): CA 67.600 67.600 66.597 1.003 RESID 86 (V): CB 31.400 31.400 31.588 -0.188 RESID 86 (V): H 8.116 8.116 7.406 0.710 RESID 87 (R): N 122.354 122.354 119.343 3.011 RESID 87 (R): HA 4.030 4.030 4.069 -0.039 RESID 87 (R): CA 59.400 59.400 58.486 0.914 RESID 87 (R): CB 30.800 30.800 28.882 1.918 RESID 87 (R): H 8.768 8.768 7.421 1.347 RESID 88 (A): N 119.659 119.659 120.555 -0.896 RESID 88 (A): HA 3.900 3.900 4.262 -0.362 RESID 88 (A): CA 54.800 54.800 54.684 0.116 RESID 88 (A): CB 18.200 18.200 18.344 -0.144 RESID 88 (A): H 8.789 8.789 7.568 1.221 RESID 89 (T): N 105.646 105.646 114.608 -8.962 RESID 89 (T): HA 4.310 4.310 4.090 0.220 RESID 89 (T): CA 65.600 65.600 66.308 -0.708 RESID 89 (T): CB 67.900 67.900 68.663 -0.763 RESID 89 (T): H 8.063 8.063 7.705 0.358 RESID 90 (T): N 120.262 120.262 119.621 0.641 RESID 90 (T): HA 4.370 4.370 4.178 0.192 RESID 90 (T): CA 67.000 67.000 67.397 -0.397 RESID 90 (T): CB 68.200 68.200 68.536 -0.336 RESID 90 (T): H 8.021 8.021 8.357 -0.336 RESID 91 (V): N 119.100 119.100 120.799 -1.699 RESID 91 (V): HA 4.020 4.020 3.826 0.194 RESID 91 (V): CA 65.300 65.300 65.430 -0.130 RESID 91 (V): CB 30.900 30.900 31.492 -0.592 RESID 91 (V): H 7.653 7.653 7.569 0.084 RESID 92 (A): N 124.800 124.800 121.246 3.554 RESID 92 (A): HA 4.300 4.300 3.987 0.313 RESID 92 (A): CA 54.600 54.600 55.049 -0.449 RESID 92 (A): CB 19.500 19.500 18.002 1.498 RESID 92 (A): H 8.189 8.189 7.584 0.605 RESID 93 (E): N 120.300 120.300 117.854 2.446 RESID 93 (E): HA 3.780 3.780 4.081 -0.301 RESID 93 (E): CA 60.200 60.200 59.418 0.782 RESID 93 (E): CB 28.700 28.700 29.603 -0.903 RESID 93 (E): H 8.710 8.710 8.151 0.559 RESID 94 (K): N 119.247 119.247 119.676 -0.429 RESID 94 (K): HA 4.100 4.100 4.041 0.059 RESID 94 (K): CA 59.500 59.500 59.292 0.208 RESID 94 (K): CB 31.500 31.500 32.250 -0.750 RESID 94 (K): H 7.575 7.575 7.710 -0.135 RESID 95 (F): N 121.711 121.711 120.909 0.802 RESID 95 (F): HA 4.610 4.610 4.152 0.458 RESID 95 (F): CA 59.700 59.700 61.760 -2.060 RESID 95 (F): CB 39.000 39.000 39.106 -0.106 RESID 95 (F): H 7.467 7.467 7.763 -0.296 RESID 96 (V): N 119.674 119.674 119.011 0.663 RESID 96 (V): HA 3.130 3.130 3.654 -0.524 RESID 96 (V): CA 66.900 66.900 66.612 0.288 RESID 96 (V): CB 31.000 31.000 31.104 -0.104 RESID 96 (V): H 8.186 8.186 7.719 0.467 RESID 97 (T): N 117.086 117.086 115.920 1.166 RESID 97 (T): HA 4.300 4.300 3.965 0.335 RESID 97 (T): CA 65.600 65.600 66.806 -1.206 RESID 97 (T): CB 68.300 68.300 68.761 -0.461 RESID 97 (T): H 8.470 8.470 8.451 0.019 RESID 98 (A): N 126.429 126.429 124.546 1.883 RESID 98 (A): HA 4.170 4.170 4.025 0.145 RESID 98 (A): CA 55.100 55.100 54.980 0.120 RESID 98 (A): CB 16.700 16.700 18.034 -1.334 RESID 98 (A): H 7.842 7.842 8.549 -0.707 RESID 99 (I): N 121.241 121.241 118.316 2.925 RESID 99 (I): HA 3.480 3.480 3.507 -0.027 RESID 99 (I): CA 64.000 64.000 65.443 -1.443 RESID 99 (I): CB 35.200 35.200 37.812 -2.612 RESID 99 (I): H 7.937 7.937 8.112 -0.175 RESID 100 (E): N 118.069 118.069 118.874 -0.805 RESID 100 (E): HA 3.720 3.720 3.940 -0.220 RESID 100 (E): CA 59.000 59.000 58.978 0.022 RESID 100 (E): CB 29.300 29.300 29.288 0.012 RESID 100 (E): H 8.458 8.458 7.850 0.608 RESID 101 (G): N 107.210 107.210 105.653 1.557 RESID 101 (G): CA 46.900 46.900 45.287 1.613 RESID 101 (G): H 8.411 8.411 7.525 0.886 RESID 102 (E): N 121.134 121.134 122.246 -1.112 RESID 102 (E): HA 4.180 4.180 4.111 0.069 RESID 102 (E): CA 57.800 57.800 58.240 -0.441 RESID 102 (E): CB 28.700 28.700 29.590 -0.889 RESID 102 (E): H 8.344 8.344 8.589 -0.245 RESID 103 (A): N 121.862 121.862 121.079 0.783 RESID 103 (A): HA 4.050 4.050 3.962 0.088 RESID 103 (A): CA 56.000 56.000 55.426 0.574 RESID 103 (A): CB 16.500 16.500 18.333 -1.833 RESID 103 (A): H 9.325 9.325 7.553 1.772 RESID 104 (T): N 110.782 110.782 111.639 -0.857 RESID 104 (T): HA 4.330 4.330 3.866 0.464 RESID 104 (T): CA 67.000 67.000 64.900 2.100 RESID 104 (T): CB 68.100 68.100 67.355 0.745 RESID 104 (T): H 7.796 7.796 7.737 0.059 RESID 105 (K): N 123.041 123.041 120.869 2.172 RESID 105 (K): HA 4.050 4.050 4.395 -0.345 RESID 105 (K): CA 59.200 59.200 56.163 3.038 RESID 105 (K): CB 32.200 32.200 33.445 -1.245 RESID 105 (K): H 7.728 7.728 7.961 -0.233 RESID 106 (L): N 117.015 117.015 117.578 -0.563 RESID 106 (L): HA 4.510 4.510 5.022 -0.512 RESID 106 (L): CA 54.200 54.200 55.386 -1.186 RESID 106 (L): CB 42.300 42.300 43.123 -0.823 RESID 106 (L): H 7.768 7.768 7.997 -0.229 RESID 107 (K): N 122.173 122.173 120.819 1.354 RESID 107 (K): HA 3.920 3.920 4.068 -0.148 RESID 107 (K): CA 60.900 60.900 58.941 1.960 RESID 107 (K): CB 32.500 32.500 32.002 0.498 RESID 107 (K): H 7.452 7.452 8.449 -0.997 RESID 108 (K): N 114.243 114.243 116.530 -2.287 RESID 108 (K): HA 4.600 4.600 4.390 0.210 RESID 108 (K): CA 56.800 56.800 57.833 -1.033 RESID 108 (K): CB 32.800 32.800 33.016 -0.216 RESID 108 (K): H 8.735 8.735 7.646 1.089 RESID 109 (T): N 106.918 106.918 108.490 -1.572 RESID 109 (T): HA 4.410 4.410 4.300 0.110 RESID 109 (T): CA 61.500 61.500 63.189 -1.689 RESID 109 (T): CB 69.700 69.700 69.226 0.474 RESID 109 (T): H 7.530 7.530 7.810 -0.280 RESID 110 (G): N 111.753 111.753 111.648 0.105 RESID 110 (G): CA 45.200 45.200 46.572 -1.372 RESID 110 (G): H 9.066 9.066 8.343 0.723 RESID 111 (S): N 118.638 118.638 118.429 0.209 RESID 111 (S): HA 4.930 4.930 4.605 0.325 RESID 111 (S): CA 56.600 56.600 57.747 -1.147 RESID 111 (S): CB 66.400 66.400 65.679 0.721 RESID 111 (S): H 8.709 8.709 8.038 0.671 RESID 112 (S): N 116.928 116.928 115.706 1.222 RESID 112 (S): CA 61.200 61.200 60.300 0.900 RESID 112 (S): CB 62.500 62.500 62.821 -0.321 RESID 112 (S): H 9.082 9.082 8.622 0.460 RESID 113 (G): CA 46.300 46.300 46.244 0.056 RESID 114 (E): N 122.746 122.746 123.102 -0.356 RESID 114 (E): HA 3.750 3.750 3.900 -0.150 RESID 114 (E): CA 59.000 59.000 59.555 -0.555 RESID 114 (E): CB 28.900 28.900 29.313 -0.413 RESID 114 (E): H 7.628 7.628 7.616 0.012 RESID 115 (F): N 118.328 118.328 115.018 3.310 RESID 115 (F): HA 4.420 4.420 4.420 -0.000 RESID 115 (F): CA 61.500 61.500 59.323 2.177 RESID 115 (F): CB 36.900 36.900 37.842 -0.942 RESID 115 (F): H 7.102 7.102 7.171 -0.069 RESID 116 (S): N 115.349 115.349 117.901 -2.552 RESID 116 (S): HA 4.510 4.510 4.433 0.077 RESID 116 (S): CA 61.700 61.700 60.785 0.915 RESID 116 (S): CB 62.800 62.800 63.251 -0.451 RESID 116 (S): H 8.940 8.940 6.704 2.236 RESID 117 (A): N 122.730 122.730 123.041 -0.311 RESID 117 (A): HA 4.270 4.270 4.234 0.036 RESID 117 (A): CA 54.800 54.800 53.630 1.171 RESID 117 (A): CB 17.400 17.400 18.657 -1.257 RESID 117 (A): H 7.501 7.501 8.420 -0.919 RESID 118 (M): N 118.754 118.754 120.417 -1.663 RESID 118 (M): HA 3.950 3.950 4.170 -0.220 RESID 118 (M): CA 60.300 60.300 59.140 1.160 RESID 118 (M): CB 31.500 31.500 32.627 -1.127 RESID 118 (M): H 7.812 7.812 7.708 0.103 RESID 119 (Y): N 119.385 119.385 119.111 0.274 RESID 119 (Y): HA 4.350 4.350 4.178 0.172 RESID 119 (Y): CA 61.300 61.300 61.575 -0.275 RESID 119 (Y): CB 37.200 37.200 38.406 -1.206 RESID 119 (Y): H 8.213 8.213 7.834 0.379 RESID 120 (N): N 116.665 116.665 117.593 -0.928 RESID 120 (N): HA 4.150 4.150 4.232 -0.082 RESID 120 (N): CA 56.200 56.200 56.178 0.022 RESID 120 (N): CB 37.500 37.500 38.448 -0.948 RESID 120 (N): H 8.592 8.592 7.928 0.664 RESID 121 (M): N 118.788 118.788 119.806 -1.018 RESID 121 (M): HA 4.250 4.250 4.138 0.112 RESID 121 (M): CA 59.500 59.500 57.802 1.698 RESID 121 (M): CB 33.800 33.800 32.261 1.539 RESID 121 (M): H 7.900 7.900 7.625 0.275 RESID 122 (M): N 118.670 118.670 118.617 0.053 RESID 122 (M): HA 3.950 3.950 3.929 0.021 RESID 122 (M): CA 60.300 60.300 58.764 1.536 RESID 122 (M): CB 33.400 33.400 32.436 0.964 RESID 122 (M): H 7.813 7.813 7.726 0.087 RESID 123 (L): N 118.865 118.865 117.156 1.709 RESID 123 (L): HA 3.910 3.910 3.989 -0.079 RESID 123 (L): CA 57.500 57.500 57.328 0.172 RESID 123 (L): CB 41.500 41.500 41.912 -0.412 RESID 123 (L): H 7.941 7.941 7.128 0.813 RESID 124 (E): N 121.088 121.088 119.189 1.899 RESID 124 (E): HA 3.950 3.950 4.045 -0.095 RESID 124 (E): CA 59.300 59.300 58.736 0.564 RESID 124 (E): CB 29.000 29.000 29.713 -0.713 RESID 124 (E): H 8.398 8.398 8.313 0.085 RESID 125 (V): N 112.092 112.092 119.303 -7.211 RESID 125 (V): HA 4.000 4.000 3.761 0.239 RESID 125 (V): CA 63.100 63.100 63.517 -0.416 RESID 125 (V): CB 31.200 31.200 30.575 0.625 RESID 125 (V): H 7.682 7.682 8.537 -0.855 RESID 126 (S): N 116.396 116.396 116.232 0.164 RESID 126 (S): CA 63.300 63.300 61.345 1.955 RESID 126 (S): CB 62.800 62.800 62.531 0.269 RESID 126 (S): H 7.410 7.410 7.226 0.184 RESID 127 (G): N 107.199 107.199 110.247 -3.048 RESID 127 (G): CA 48.100 48.100 47.353 0.747 RESID 127 (G): H 7.321 7.321 8.087 -0.766 RESID 128 (P): HA 4.310 4.310 4.124 0.186 RESID 128 (P): CA 64.800 64.800 66.005 -1.205 RESID 128 (P): CB 32.000 32.000 31.491 0.509 RESID 129 (L): N 113.172 113.172 116.231 -3.059 RESID 129 (L): HA 3.900 3.900 4.072 -0.172 RESID 129 (L): CA 57.400 57.400 57.908 -0.508 RESID 129 (L): CB 41.000 41.000 41.457 -0.457 RESID 129 (L): H 6.913 6.913 7.572 -0.659 RESID 130 (E): N 121.331 121.331 119.600 1.731 RESID 130 (E): HA 4.120 4.120 4.013 0.107 RESID 130 (E): CA 59.300 59.300 59.077 0.223 RESID 130 (E): CB 28.500 28.500 29.289 -0.789 RESID 130 (E): H 8.203 8.203 8.302 -0.099 RESID 131 (E): HA 3.970 3.970 4.125 -0.155 RESID 131 (E): CA 58.500 58.500 58.947 -0.447 RESID 131 (E): CB 29.200 29.200 29.410 -0.210 RESID 132 (L): N 115.804 115.804 119.540 -3.736 RESID 132 (L): HA 3.910 3.910 4.519 -0.609 RESID 132 (L): CA 53.100 53.100 54.281 -1.181 RESID 132 (L): CB 41.200 41.200 42.289 -1.089 RESID 132 (L): H 6.977 6.977 7.374 -0.397 RESID 133 (G): N 105.653 105.653 107.586 -1.933 RESID 133 (G): CA 45.100 45.100 45.231 -0.131 RESID 133 (G): H 7.484 7.484 7.587 -0.103 RESID 134 (V): CA 62.900 62.900 60.313 2.587 RESID 134 (V): CB 31.800 31.800 35.464 -3.663 RESID 137 (M): CA 58.100 58.100 57.686 0.414 RESID 138 (T): N 115.359 115.359 116.193 -0.834 RESID 138 (T): CA 67.100 67.100 66.042 1.058 RESID 138 (T): H 9.225 9.225 8.304 0.921 RESID 139 (K): N 123.109 123.109 121.611 1.498 RESID 139 (K): HA 4.200 4.200 4.005 0.196 RESID 139 (K): CA 57.900 57.900 59.852 -1.952 RESID 139 (K): CB 31.600 31.600 32.274 -0.674 RESID 139 (K): H 8.172 8.172 7.661 0.511 RESID 140 (T): N 115.472 115.472 116.714 -1.242 RESID 140 (T): HA 4.000 4.000 4.010 -0.010 RESID 140 (T): CA 67.000 67.000 66.511 0.489 RESID 140 (T): CB 68.200 68.200 68.744 -0.544 RESID 140 (T): H 8.063 8.063 8.511 -0.448 RESID 141 (V): N 121.319 121.319 120.561 0.758 RESID 141 (V): HA 3.630 3.630 3.778 -0.148 RESID 141 (V): CA 67.200 67.200 66.215 0.985 RESID 141 (V): CB 31.500 31.500 31.072 0.428 RESID 141 (V): H 7.753 7.753 7.731 0.022 RESID 142 (T): N 114.753 114.753 117.090 -2.337 RESID 142 (T): HA 4.380 4.380 4.227 0.153 RESID 142 (T): CA 65.900 65.900 67.029 -1.129 RESID 142 (T): CB 67.800 67.800 68.590 -0.790 RESID 142 (T): H 8.965 8.965 8.365 0.600 RESID 143 (D): N 123.699 123.699 121.774 1.925 RESID 143 (D): HA 4.410 4.410 4.307 0.103 RESID 143 (D): CA 56.800 56.800 57.254 -0.454 RESID 143 (D): CB 39.000 39.000 40.715 -1.714 RESID 143 (D): H 9.254 9.254 8.487 0.767 RESID 144 (A): N 122.856 122.856 122.866 -0.010 RESID 144 (A): HA 4.340 4.340 4.054 0.286 RESID 144 (A): CA 54.700 54.700 54.830 -0.130 RESID 144 (A): CB 19.200 19.200 18.487 0.713 RESID 144 (A): H 7.668 7.668 7.609 0.059 RESID 145 (A): N 119.307 119.307 119.602 -0.295 RESID 145 (A): HA 4.540 4.540 4.222 0.318 RESID 145 (A): CA 52.700 52.700 54.352 -1.652 RESID 145 (A): CB 18.200 18.200 18.324 -0.124 RESID 145 (A): H 7.718 7.718 7.871 -0.153 RESID 146 (E): N 115.837 115.837 118.036 -2.199 RESID 146 (E): HA 4.190 4.190 4.033 0.157 RESID 146 (E): CA 57.300 57.300 58.813 -1.513 RESID 146 (E): CB 29.100 29.100 29.558 -0.458 RESID 146 (E): H 7.491 7.491 7.893 -0.402 RESID 147 (Q): N 115.066 115.066 117.209 -2.143 RESID 147 (Q): HA 4.200 4.200 4.198 0.002 RESID 147 (Q): CA 55.300 55.300 56.782 -1.482 RESID 147 (Q): CB 30.100 30.100 29.313 0.787 RESID 147 (Q): H 7.248 7.248 7.890 -0.642 RESID 148 (H): N 119.398 119.398 118.829 0.569 RESID 148 (H): HA 5.000 5.000 4.761 0.238 RESID 148 (H): CA 52.500 52.500 53.762 -1.262 RESID 148 (H): CB 31.600 31.600 28.966 2.634 RESID 148 (H): H 7.747 7.747 7.785 -0.038 RESID 149 (P): HA 4.470 4.470 4.401 0.069 RESID 149 (P): CA 62.300 62.300 63.328 -1.028 RESID 149 (P): CB 32.300 32.300 32.417 -0.117 RESID 150 (T): N 108.042 108.042 119.501 -11.459 RESID 150 (T): HA 4.040 4.040 4.077 -0.037 RESID 150 (T): CA 60.700 60.700 63.464 -2.764 RESID 150 (T): CB 68.400 68.400 67.195 1.205 RESID 150 (T): H 7.864 7.864 8.614 -0.750 RESID 151 (T): N 134.400 134.400 117.599 16.801 RESID 151 (T): HA 4.550 4.550 3.739 0.811 RESID 151 (T): CA 60.400 60.400 62.771 -2.371 RESID 151 (T): CB 68.900 68.900 67.287 1.613 RESID 151 (T): H 6.900 6.900 8.521 -1.621 RESID 152 (T): N 108.396 108.396 113.604 -5.208 RESID 152 (T): HA 4.290 4.290 4.670 -0.380 RESID 152 (T): CA 57.700 57.700 59.978 -2.278 RESID 152 (T): CB 71.500 71.500 71.391 0.109 RESID 152 (T): H 7.104 7.104 7.802 -0.698 RESID 153 (A): N 122.816 122.816 122.978 -0.162 RESID 153 (A): HA 3.030 3.030 3.425 -0.395 RESID 153 (A): CA 54.700 54.700 55.727 -1.027 RESID 153 (A): CB 18.800 18.800 17.710 1.090 RESID 153 (A): H 7.580 7.580 8.353 -0.773 RESID 154 (E): N 113.788 113.788 117.518 -3.730 RESID 154 (E): HA 3.740 3.740 4.145 -0.405 RESID 154 (E): CA 59.800 59.800 58.346 1.454 RESID 154 (E): CB 28.300 28.300 29.262 -0.962 RESID 154 (E): H 8.544 8.544 8.534 0.010 RESID 155 (G): N 108.136 108.136 109.234 -1.098 RESID 155 (G): CA 46.900 46.900 47.035 -0.135 RESID 155 (G): H 7.973 7.973 7.535 0.439 RESID 156 (I): N 119.992 119.992 122.414 -2.422 RESID 156 (I): HA 3.700 3.700 3.694 0.006 RESID 156 (I): CA 61.400 61.400 65.218 -3.818 RESID 156 (I): CB 34.700 34.700 37.318 -2.618 RESID 156 (I): H 7.688 7.688 8.664 -0.976 RESID 157 (L): N 118.638 118.638 118.670 -0.032 RESID 157 (L): HA 3.890 3.890 3.905 -0.015 RESID 157 (L): CA 58.100 58.100 57.669 0.431 RESID 157 (L): CB 40.700 40.700 41.296 -0.596 RESID 157 (L): H 8.535 8.535 7.372 1.163 RESID 158 (E): N 119.400 119.400 119.258 0.142 RESID 158 (E): HA 3.960 3.960 4.036 -0.076 RESID 158 (E): CA 58.200 58.200 58.988 -0.788 RESID 158 (E): CB 27.100 27.100 30.006 -2.906 RESID 158 (E): H 7.606 7.606 7.514 0.092 RESID 159 (I): N 122.226 122.226 120.306 1.920 RESID 159 (I): HA 3.470 3.470 3.623 -0.153 RESID 159 (I): CA 66.000 66.000 64.440 1.560 RESID 159 (I): CB 38.500 38.500 37.689 0.811 RESID 159 (I): H 8.285 8.285 8.549 -0.264 RESID 160 (A): N 121.722 121.722 122.527 -0.805 RESID 160 (A): HA 3.900 3.900 3.999 -0.099 RESID 160 (A): CA 55.000 55.000 54.941 0.059 RESID 160 (A): CB 17.900 17.900 17.920 -0.020 RESID 160 (A): H 9.171 9.171 8.041 1.130 RESID 161 (K): N 117.720 117.720 118.632 -0.912 RESID 161 (K): HA 3.870 3.870 3.977 -0.107 RESID 161 (K): CA 59.500 59.500 59.365 0.135 RESID 161 (K): CB 31.600 31.600 32.236 -0.636 RESID 161 (K): H 7.661 7.661 7.539 0.122 RESID 162 (I): N 122.241 122.241 119.445 2.796 RESID 162 (I): HA 3.710 3.710 3.772 -0.062 RESID 162 (I): CA 65.100 65.100 64.482 0.618 RESID 162 (I): CB 38.100 38.100 38.014 0.086 RESID 162 (I): H 7.587 7.587 7.490 0.097 RESID 163 (M): N 120.758 120.758 118.928 1.830 RESID 163 (M): HA 3.790 3.790 3.996 -0.206 RESID 163 (M): CA 60.200 60.200 59.402 0.798 RESID 163 (M): CB 32.200 32.200 32.350 -0.150 RESID 163 (M): H 8.581 8.581 7.534 1.047 RESID 164 (K): N 118.723 118.723 119.043 -0.320 RESID 164 (K): HA 3.750 3.750 3.885 -0.135 RESID 164 (K): CA 60.300 60.300 60.493 -0.193 RESID 164 (K): CB 31.800 31.800 32.216 -0.416 RESID 164 (K): H 9.221 9.221 8.110 1.111 RESID 165 (T): N 115.639 115.639 115.441 0.198 RESID 165 (T): HA 4.270 4.270 4.028 0.242 RESID 165 (T): CA 66.400 66.400 66.826 -0.425 RESID 165 (T): CB 68.200 68.200 68.461 -0.261 RESID 165 (T): H 8.336 8.336 7.461 0.875 RESID 166 (K): N 121.525 121.525 122.317 -0.792 RESID 166 (K): HA 4.170 4.170 4.145 0.025 RESID 166 (K): CA 58.800 58.800 59.175 -0.374 RESID 166 (K): CB 30.600 30.600 32.289 -1.689 RESID 166 (K): H 7.357 7.357 7.484 -0.127 RESID 167 (L): N 117.600 117.600 120.977 -3.377 RESID 167 (L): HA 3.890 3.890 3.998 -0.108 RESID 167 (L): CA 58.100 58.100 58.313 -0.213 RESID 167 (L): CB 42.000 42.000 42.126 -0.126 RESID 167 (L): H 8.090 8.090 8.354 -0.264 RESID 168 (Q): N 117.484 117.484 116.841 0.643 RESID 168 (Q): HA 4.110 4.110 4.356 -0.246 RESID 168 (Q): CA 58.300 58.300 57.919 0.382 RESID 168 (Q): CB 27.600 27.600 28.639 -1.039 RESID 168 (Q): H 8.793 8.793 8.148 0.645 RESID 169 (R): N 121.344 121.344 121.961 -0.617 RESID 169 (R): HA 4.230 4.230 3.994 0.236 RESID 169 (R): CA 59.400 59.400 60.209 -0.809 RESID 169 (R): CB 29.100 29.100 30.372 -1.272 RESID 169 (R): H 8.051 8.051 8.313 -0.262 RESID 170 (V): N 120.397 120.397 114.732 5.665 RESID 170 (V): HA 3.760 3.760 3.710 0.050 RESID 170 (V): CA 66.300 66.300 66.428 -0.128 RESID 170 (V): CB 31.600 31.600 30.623 0.977 RESID 170 (V): H 7.911 7.911 7.653 0.258 RESID 171 (H): N 122.970 122.970 119.928 3.042 RESID 171 (H): HA 4.010 4.010 4.453 -0.443 RESID 171 (H): CA 60.300 60.300 60.323 -0.023 RESID 171 (H): CB 29.600 29.600 29.697 -0.097 RESID 171 (H): H 9.281 9.281 7.862 1.419 RESID 172 (T): N 115.729 115.729 117.021 -1.292 RESID 172 (T): HA 4.360 4.360 4.068 0.292 RESID 172 (T): CA 67.100 67.100 67.402 -0.302 RESID 172 (T): CB 68.600 68.600 68.433 0.167 RESID 172 (T): H 8.977 8.977 8.850 0.127 RESID 173 (K): N 119.978 119.978 121.744 -1.766 RESID 173 (K): HA 4.200 4.200 4.029 0.171 RESID 173 (K): CA 59.500 59.500 59.368 0.132 RESID 173 (K): CB 32.100 32.100 32.443 -0.343 RESID 173 (K): H 7.959 7.959 8.346 -0.387 RESID 174 (N): N 116.606 116.606 116.715 -0.109 RESID 174 (N): HA 4.450 4.450 4.507 -0.057 RESID 174 (N): CA 57.500 57.500 55.583 1.917 RESID 174 (N): CB 40.000 40.000 38.472 1.528 RESID 174 (N): H 7.640 7.640 7.813 -0.173 RESID 175 (Y): N 122.163 122.163 123.570 -1.407 RESID 175 (Y): HA 4.030 4.030 4.265 -0.235 RESID 175 (Y): CA 61.100 61.100 61.930 -0.830 RESID 175 (Y): CB 38.000 38.000 38.589 -0.589 RESID 175 (Y): H 9.079 9.079 8.533 0.546 RESID 176 (C): N 116.655 116.655 116.362 0.293 RESID 176 (C): HA 4.740 4.740 4.214 0.526 RESID 176 (C): CA 58.800 58.800 61.237 -2.437 RESID 176 (C): CB 39.300 39.300 25.372 13.928 RESID 176 (C): H 8.799 8.799 8.357 0.442 RESID 177 (A): N 120.661 120.661 122.347 -1.686 RESID 177 (A): HA 4.080 4.080 4.056 0.024 RESID 177 (A): CA 54.500 54.500 54.699 -0.199 RESID 177 (A): CB 18.800 18.800 18.750 0.050 RESID 177 (A): H 7.337 7.337 7.517 -0.180 RESID 178 (L): N 120.820 120.820 120.408 0.412 RESID 178 (L): HA 3.850 3.850 3.750 0.100 RESID 178 (L): CA 57.500 57.500 57.792 -0.292 RESID 178 (L): CB 41.700 41.700 40.990 0.710 RESID 178 (L): H 8.075 8.075 7.473 0.602 RESID 179 (E): N 117.503 117.503 116.857 0.646 RESID 179 (E): HA 3.510 3.510 3.717 -0.207 RESID 179 (E): CA 57.900 57.900 59.098 -1.198 RESID 179 (E): CB 26.400 26.400 28.528 -2.128 RESID 179 (E): H 8.066 8.066 7.523 0.543 RESID 180 (K): N 118.823 118.823 119.492 -0.669 RESID 180 (K): HA 4.270 4.270 4.453 -0.183 RESID 180 (K): CA 57.300 57.300 59.049 -1.749 RESID 180 (K): CB 32.000 32.000 32.383 -0.383 RESID 180 (K): H 7.424 7.424 7.919 -0.495 RESID 181 (K): N 118.403 118.403 120.253 -1.850 RESID 181 (K): HA 3.990 3.990 4.103 -0.113 RESID 181 (K): CA 57.900 57.900 58.917 -1.017 RESID 181 (K): CB 31.600 31.600 32.487 -0.887 RESID 181 (K): H 7.381 7.381 8.071 -0.690 RESID 182 (K): N 116.472 116.472 114.618 1.854 RESID 182 (K): HA 4.030 4.030 4.341 -0.311 RESID 182 (K): CA 57.900 57.900 56.496 1.404 RESID 182 (K): CB 32.700 32.700 33.502 -0.802 RESID 182 (K): H 7.374 7.374 7.510 -0.136 RESID 183 (N): N 114.082 114.082 117.650 -3.568 RESID 183 (N): HA 5.050 5.050 5.111 -0.061 RESID 183 (N): CA 49.700 49.700 52.154 -2.454 RESID 183 (N): CB 39.100 39.100 40.025 -0.925 RESID 183 (N): H 7.643 7.643 7.604 0.039 RESID 184 (P): HA 4.600 4.600 4.348 0.252 RESID 184 (P): CA 64.100 64.100 65.443 -1.343 RESID 184 (P): CB 31.900 31.900 31.908 -0.008 RESID 185 (N): N 114.209 114.209 113.724 0.485 RESID 185 (N): HA 4.820 4.820 4.587 0.233 RESID 185 (N): CA 52.600 52.600 54.181 -1.581 RESID 185 (N): CB 38.300 38.300 38.488 -0.188 RESID 185 (N): H 7.866 7.866 8.268 -0.402 RESID 186 (F): N 122.429 122.429 123.378 -0.949 RESID 186 (F): HA 4.350 4.350 4.409 -0.059 RESID 186 (F): CA 58.800 58.800 59.169 -0.369 RESID 186 (F): CB 39.600 39.600 39.387 0.213 RESID 186 (F): H 8.035 8.035 8.069 -0.034 RESID 187 (T): N 120.308 120.308 120.186 0.122 RESID 187 (T): HA 4.110 4.110 4.024 0.086 RESID 187 (T): CA 59.700 59.700 60.904 -1.204 RESID 187 (T): CB 70.400 70.400 70.762 -0.362 RESID 187 (T): H 7.687 7.687 7.766 -0.079 RESID 188 (D): N 122.010 122.010 125.663 -3.653 RESID 188 (D): HA 4.380 4.380 4.468 -0.088 RESID 188 (D): CA 54.000 54.000 53.450 0.550 RESID 188 (D): CB 45.000 45.000 41.687 3.313 RESID 188 (D): H 7.732 7.732 7.507 0.225 RESID 189 (E): N 127.772 127.772 125.804 1.968 RESID 189 (E): HA 4.000 4.000 3.979 0.021 RESID 189 (E): CA 58.900 58.900 58.540 0.360 RESID 189 (E): CB 28.900 28.900 29.708 -0.808 RESID 189 (E): H 9.002 9.002 8.710 0.292 RESID 190 (K): N 117.753 117.753 117.120 0.633 RESID 190 (K): HA 4.230 4.230 4.177 0.053 RESID 190 (K): CA 57.600 57.600 56.984 0.616 RESID 190 (K): CB 31.900 31.900 32.341 -0.441 RESID 190 (K): H 9.144 9.144 8.249 0.895 RESID 191 (C): N 115.894 115.894 119.509 -3.615 RESID 191 (C): HA 4.970 4.970 4.579 0.391 RESID 191 (C): CA 52.800 52.800 58.361 -5.561 RESID 191 (C): CB 38.300 38.300 28.669 9.631 RESID 191 (C): H 7.999 7.999 7.710 0.289 RESID 192 (K): N 121.894 121.894 124.181 -2.287 RESID 192 (K): HA 4.290 4.290 4.047 0.243 RESID 192 (K): CA 56.600 56.600 56.622 -0.022 RESID 192 (K): CB 32.600 32.600 32.826 -0.226 RESID 192 (K): H 7.718 7.718 8.264 -0.545 RESID 193 (N): N 118.976 118.976 119.827 -0.851 RESID 193 (N): HA 4.790 4.790 4.596 0.194 RESID 193 (N): CA 53.000 53.000 53.489 -0.488 RESID 193 (N): CB 38.500 38.500 38.049 0.451 RESID 193 (N): H 8.497 8.497 8.420 0.077 N HA C CA CB H RESID 31 (K): -1.897 0.119 ----- -1.063 0.998 1.051 RESID 32 (G): -4.389 ----- ----- 0.434 ----- 0.123 RESID 33 (E): 1.631 -0.083 ----- -0.689 -0.434 0.189 RESID 34 (T): 0.305 0.201 ----- -0.092 0.135 -0.515 RESID 35 (K): -1.730 -0.572 ----- 0.345 -0.461 -0.756 RESID 36 (I): 0.540 -0.405 ----- 0.973 0.478 -0.297 RESID 37 (I): -3.369 0.099 ----- -0.929 1.319 -0.462 RESID 38 (L): -1.295 0.242 ----- -0.442 -1.478 0.498 RESID 39 (E): -1.088 0.019 ----- 0.265 -1.445 0.855 RESID 40 (R): 0.899 0.188 ----- -1.334 -0.766 -0.757 RESID 41 (S): -0.631 -0.072 ----- -0.190 -0.428 0.105 RESID 42 (A): 0.340 -0.365 ----- -0.236 -1.134 0.600 RESID 43 (K): 2.364 0.077 ----- -0.653 -0.614 -0.493 RESID 44 (D): -1.844 -0.002 ----- -0.221 -1.069 0.231 RESID 45 (I): -2.978 0.080 ----- -0.192 -0.407 -0.053 RESID 46 (T): 0.626 0.216 ----- -0.523 -0.768 -0.438 RESID 47 (D): 0.286 -0.021 ----- 0.344 -1.482 0.889 RESID 48 (E): 2.670 0.227 ----- -0.805 -0.568 -0.478 RESID 49 (I): 1.657 -0.265 ----- 2.141 0.237 1.153 RESID 50 (N): -0.882 0.074 ----- -0.510 -1.271 0.382 RESID 51 (K): 3.757 0.053 ----- -0.140 -0.573 0.359 RESID 52 (I): 1.785 -0.153 ----- 2.244 1.517 1.179 RESID 53 (K): -1.750 0.562 ----- 0.429 0.384 0.905 RESID 54 (K): 2.882 0.254 ----- -0.852 -0.534 0.117 RESID 55 (D): 1.278 -0.000 ----- -0.770 -1.057 0.731 RESID 56 (A): 1.770 -0.611 ----- -0.080 -1.450 0.642 RESID 57 (A): 0.181 0.312 ----- 0.079 -1.016 -0.343 RESID 58 (D): 0.328 -0.023 ----- -0.140 -0.618 -0.008 RESID 59 (N): -0.620 0.119 ----- 0.005 0.353 -0.282 RESID 60 (N): -1.005 0.017 ----- 0.141 -0.223 0.204 RESID 61 (V): 0.624 -0.389 ----- 1.779 -3.322 0.641 RESID 62 (N): 1.167 -0.077 ----- -2.064 0.808 -0.289 RESID 63 (F): 0.431 ----- ----- 0.390 -1.062 0.586 RESID 64 (A): -0.884 0.240 ----- -0.672 -0.204 0.109 RESID 65 (A): -0.278 0.038 ----- -0.248 0.297 0.178 RESID 66 (F): -0.288 0.076 ----- 0.598 -0.076 -0.025 RESID 67 (T): 0.277 0.115 ----- -1.320 -1.423 -0.020 RESID 68 (D): 1.062 0.340 ----- -0.321 0.619 0.110 RESID 69 (S): 3.318 0.189 ----- -1.236 -0.259 0.447 RESID 70 (E): 0.192 0.189 ----- -0.193 -1.000 0.261 RESID 71 (T): 0.593 0.098 ----- -0.681 -0.428 -0.161 RESID 72 (G): 2.251 ----- ----- 0.836 ----- 0.193 RESID 73 (S): 0.805 -0.026 ----- 0.189 -0.797 -0.028 RESID 75 (V): -5.785 0.291 ----- -2.100 0.196 -0.891 RESID 76 (S): 5.166 0.185 ----- -0.032 0.269 -0.293 RESID 77 (E): 0.940 0.271 ----- -2.193 -0.394 -0.316 RESID 78 (N): 2.345 0.030 ----- -0.717 0.200 0.089 RESID 79 (S): ----- ----- ----- -2.351 -1.124 ----- RESID 80 (F): -2.134 -0.056 ----- 0.156 -0.310 -0.054 RESID 81 (I): 0.296 0.477 ----- -0.756 -0.362 0.180 RESID 82 (L): -2.112 0.358 ----- -1.014 1.346 -0.255 RESID 83 (E): -1.883 -0.309 ----- -0.392 -0.794 -0.510 RESID 84 (A): 0.489 -0.281 ----- 0.277 0.348 0.308 RESID 85 (K): -2.262 0.064 ----- 1.530 -0.436 0.540 RESID 86 (V): 3.568 -0.252 ----- 1.003 -0.188 0.710 RESID 87 (R): 3.011 -0.039 ----- 0.914 1.918 1.347 RESID 88 (A): -0.896 -0.362 ----- 0.116 -0.144 1.221 RESID 89 (T): -8.962 0.220 ----- -0.708 -0.763 0.358 RESID 90 (T): 0.641 0.192 ----- -0.397 -0.336 -0.336 RESID 91 (V): -1.699 0.194 ----- -0.130 -0.592 0.084 RESID 92 (A): 3.554 0.313 ----- -0.449 1.498 0.605 RESID 93 (E): 2.446 -0.301 ----- 0.782 -0.903 0.559 RESID 94 (K): -0.429 0.059 ----- 0.208 -0.750 -0.135 RESID 95 (F): 0.802 0.458 ----- -2.060 -0.106 -0.296 RESID 96 (V): 0.663 -0.524 ----- 0.288 -0.104 0.467 RESID 97 (T): 1.166 0.335 ----- -1.206 -0.461 0.019 RESID 98 (A): 1.883 0.145 ----- 0.120 -1.334 -0.707 RESID 99 (I): 2.925 -0.027 ----- -1.443 -2.612 -0.175 RESID 100 (E): -0.805 -0.220 ----- 0.022 0.012 0.608 RESID 101 (G): 1.557 ----- ----- 1.613 ----- 0.886 RESID 102 (E): -1.112 0.069 ----- -0.441 -0.889 -0.245 RESID 103 (A): 0.783 0.088 ----- 0.574 -1.833 1.772 RESID 104 (T): -0.857 0.464 ----- 2.100 0.745 0.059 RESID 105 (K): 2.172 -0.345 ----- 3.038 -1.245 -0.233 RESID 106 (L): -0.563 -0.512 ----- -1.186 -0.823 -0.229 RESID 107 (K): 1.354 -0.148 ----- 1.960 0.498 -0.997 RESID 108 (K): -2.287 0.210 ----- -1.033 -0.216 1.089 RESID 109 (T): -1.572 0.110 ----- -1.689 0.474 -0.280 RESID 110 (G): 0.105 ----- ----- -1.372 ----- 0.723 RESID 111 (S): 0.209 0.325 ----- -1.147 0.721 0.671 RESID 112 (S): 1.222 ----- ----- 0.900 -0.321 0.460 RESID 113 (G): ----- ----- ----- 0.056 ----- ----- RESID 114 (E): -0.356 -0.150 ----- -0.555 -0.413 0.012 RESID 115 (F): 3.310 -0.000 ----- 2.177 -0.942 -0.069 RESID 116 (S): -2.552 0.077 ----- 0.915 -0.451 2.236 RESID 117 (A): -0.311 0.036 ----- 1.171 -1.257 -0.919 RESID 118 (M): -1.663 -0.220 ----- 1.160 -1.127 0.103 RESID 119 (Y): 0.274 0.172 ----- -0.275 -1.206 0.379 RESID 120 (N): -0.928 -0.082 ----- 0.022 -0.948 0.664 RESID 121 (M): -1.018 0.112 ----- 1.698 1.539 0.275 RESID 122 (M): 0.053 0.021 ----- 1.536 0.964 0.087 RESID 123 (L): 1.709 -0.079 ----- 0.172 -0.412 0.813 RESID 124 (E): 1.899 -0.095 ----- 0.564 -0.713 0.085 RESID 125 (V): -7.211 0.239 ----- -0.416 0.625 -0.855 RESID 126 (S): 0.164 ----- ----- 1.955 0.269 0.184 RESID 127 (G): -3.048 ----- ----- 0.747 ----- -0.766 RESID 128 (P): ----- 0.186 ----- -1.205 0.509 ----- RESID 129 (L): -3.059 -0.172 ----- -0.508 -0.457 -0.659 RESID 130 (E): 1.731 0.107 ----- 0.223 -0.789 -0.099 RESID 131 (E): ----- -0.155 ----- -0.447 -0.210 ----- RESID 132 (L): -3.736 -0.609 ----- -1.181 -1.089 -0.397 RESID 133 (G): -1.933 ----- ----- -0.131 ----- -0.103 RESID 134 (V): ----- ----- ----- 2.587 -3.663 ----- RESID 137 (M): ----- ----- ----- 0.414 ----- ----- RESID 138 (T): -0.834 ----- ----- 1.058 ----- 0.921 RESID 139 (K): 1.498 0.196 ----- -1.952 -0.674 0.511 RESID 140 (T): -1.242 -0.010 ----- 0.489 -0.544 -0.448 RESID 141 (V): 0.758 -0.148 ----- 0.985 0.428 0.022 RESID 142 (T): -2.337 0.153 ----- -1.129 -0.790 0.600 RESID 143 (D): 1.925 0.103 ----- -0.454 -1.714 0.767 RESID 144 (A): -0.010 0.286 ----- -0.130 0.713 0.059 RESID 145 (A): -0.295 0.318 ----- -1.652 -0.124 -0.153 RESID 146 (E): -2.199 0.157 ----- -1.513 -0.458 -0.402 RESID 147 (Q): -2.143 0.002 ----- -1.482 0.787 -0.642 RESID 148 (H): 0.569 0.238 ----- -1.262 2.634 -0.038 RESID 149 (P): ----- 0.069 ----- -1.028 -0.117 ----- RESID 150 (T): -11.459 -0.037 ----- -2.764 1.205 -0.750 RESID 151 (T): 16.801 0.811 ----- -2.371 1.613 -1.621 RESID 152 (T): -5.208 -0.380 ----- -2.278 0.109 -0.698 RESID 153 (A): -0.162 -0.395 ----- -1.027 1.090 -0.773 RESID 154 (E): -3.730 -0.405 ----- 1.454 -0.962 0.010 RESID 155 (G): -1.098 ----- ----- -0.135 ----- 0.439 RESID 156 (I): -2.422 0.006 ----- -3.818 -2.618 -0.976 RESID 157 (L): -0.032 -0.015 ----- 0.431 -0.596 1.163 RESID 158 (E): 0.142 -0.076 ----- -0.788 -2.906 0.092 RESID 159 (I): 1.920 -0.153 ----- 1.560 0.811 -0.264 RESID 160 (A): -0.805 -0.099 ----- 0.059 -0.020 1.130 RESID 161 (K): -0.912 -0.107 ----- 0.135 -0.636 0.122 RESID 162 (I): 2.796 -0.062 ----- 0.618 0.086 0.097 RESID 163 (M): 1.830 -0.206 ----- 0.798 -0.150 1.047 RESID 164 (K): -0.320 -0.135 ----- -0.193 -0.416 1.111 RESID 165 (T): 0.198 0.242 ----- -0.425 -0.261 0.875 RESID 166 (K): -0.792 0.025 ----- -0.374 -1.689 -0.127 RESID 167 (L): -3.377 -0.108 ----- -0.213 -0.126 -0.264 RESID 168 (Q): 0.643 -0.246 ----- 0.382 -1.039 0.645 RESID 169 (R): -0.617 0.236 ----- -0.809 -1.272 -0.262 RESID 170 (V): 5.665 0.050 ----- -0.128 0.977 0.258 RESID 171 (H): 3.042 -0.443 ----- -0.023 -0.097 1.419 RESID 172 (T): -1.292 0.292 ----- -0.302 0.167 0.127 RESID 173 (K): -1.766 0.171 ----- 0.132 -0.343 -0.387 RESID 174 (N): -0.109 -0.057 ----- 1.917 1.528 -0.173 RESID 175 (Y): -1.407 -0.235 ----- -0.830 -0.589 0.546 RESID 176 (C): 0.293 0.526 ----- -2.437 13.928 0.442 RESID 177 (A): -1.686 0.024 ----- -0.199 0.050 -0.180 RESID 178 (L): 0.412 0.100 ----- -0.292 0.710 0.602 RESID 179 (E): 0.646 -0.207 ----- -1.198 -2.128 0.543 RESID 180 (K): -0.669 -0.183 ----- -1.749 -0.383 -0.495 RESID 181 (K): -1.850 -0.113 ----- -1.017 -0.887 -0.690 RESID 182 (K): 1.854 -0.311 ----- 1.404 -0.802 -0.136 RESID 183 (N): -3.568 -0.061 ----- -2.454 -0.925 0.039 RESID 184 (P): ----- 0.252 ----- -1.343 -0.008 ----- RESID 185 (N): 0.485 0.233 ----- -1.581 -0.188 -0.402 RESID 186 (F): -0.949 -0.059 ----- -0.369 0.213 -0.034 RESID 187 (T): 0.122 0.086 ----- -1.204 -0.362 -0.079 RESID 188 (D): -3.653 -0.088 ----- 0.550 3.313 0.225 RESID 189 (E): 1.968 0.021 ----- 0.360 -0.808 0.292 RESID 190 (K): 0.633 0.053 ----- 0.616 -0.441 0.895 RESID 191 (C): -3.615 0.391 ----- -5.561 9.631 0.289 RESID 192 (K): -2.287 0.243 ----- -0.022 -0.226 -0.545 RESID 193 (N): -0.851 0.194 ----- -0.488 0.451 0.077 DATA CS_STAT_INFO N RMS: 2.724 ppm Count: 153 Average Difference: 0.176 +/- 2.727 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 159 Average Difference: -0.040 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.228 ppm Count: 161 Average Difference: 0.222 +/- 1.212 ppm DATA CS_STAT_INFO CB RMS: 1.726 ppm Count: 151 Average Difference: 0.146 +/- 1.726 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 153 Average Difference: -0.135 +/- 0.599 ppm