For BMRB entry 18027: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.442 120.442 121.703 -1.261 RESID 2 (D): HA 4.453 4.453 4.787 -0.334 RESID 2 (D): CA 51.929 51.929 54.151 -2.222 RESID 2 (D): CB 38.505 38.505 41.769 -3.264 RESID 2 (D): H 8.521 8.521 8.349 0.172 RESID 3 (Q): N 119.769 119.769 120.703 -0.934 RESID 3 (Q): HA 4.218 4.218 4.538 -0.320 RESID 3 (Q): CA 52.686 52.686 55.007 -2.321 RESID 3 (Q): H 8.199 8.199 8.493 -0.294 RESID 4 (L): N 120.939 120.939 118.637 2.302 RESID 4 (L): HA 4.483 4.483 5.114 -0.631 RESID 4 (L): CA 51.584 51.584 54.017 -2.433 RESID 4 (L): CB 40.561 40.561 42.755 -2.194 RESID 4 (L): H 7.510 7.510 8.243 -0.733 RESID 5 (T): N 112.777 112.777 112.866 -0.089 RESID 5 (T): HA 4.253 4.253 4.637 -0.384 RESID 5 (T): CA 57.873 57.873 59.678 -1.805 RESID 5 (T): CB 68.203 68.203 71.029 -2.826 RESID 5 (T): H 8.576 8.576 8.076 0.500 RESID 6 (E): N 120.254 120.254 118.798 1.456 RESID 6 (E): HA 3.794 3.794 3.988 -0.194 RESID 6 (E): CA 57.645 57.645 59.427 -1.782 RESID 6 (E): CB 26.286 26.286 29.135 -2.849 RESID 6 (E): H 8.874 8.874 8.918 -0.044 RESID 7 (E): N 119.637 119.637 119.198 0.439 RESID 7 (E): HA 3.896 3.896 4.160 -0.264 RESID 7 (E): CA 57.176 57.176 58.747 -1.571 RESID 7 (E): CB 26.054 26.054 29.369 -3.315 RESID 7 (E): H 8.536 8.536 7.988 0.548 RESID 8 (Q): N 120.086 120.086 118.948 1.138 RESID 8 (Q): HA 3.838 3.838 4.333 -0.495 RESID 8 (Q): CA 56.411 56.411 58.242 -1.831 RESID 8 (Q): CB 26.625 26.625 29.026 -2.401 RESID 8 (Q): H 7.499 7.499 7.694 -0.195 RESID 9 (I): N 120.295 120.295 119.375 0.920 RESID 9 (I): HA 3.667 3.667 3.842 -0.175 RESID 9 (I): CA 64.046 64.046 65.143 -1.097 RESID 9 (I): H 8.405 8.405 8.415 -0.010 RESID 10 (A): N 121.503 121.503 121.304 0.199 RESID 10 (A): HA 3.911 3.911 4.146 -0.235 RESID 10 (A): CA 52.657 52.657 54.991 -2.334 RESID 10 (A): CB 14.975 14.975 18.159 -3.184 RESID 10 (A): H 7.949 7.949 7.552 0.397 RESID 11 (E): N 118.352 118.352 118.555 -0.203 RESID 11 (E): HA 3.838 3.838 4.104 -0.266 RESID 11 (E): CA 56.673 56.673 59.019 -2.346 RESID 11 (E): CB 26.968 26.968 29.479 -2.511 RESID 11 (E): H 7.700 7.700 7.938 -0.238 RESID 12 (F): N 117.277 117.277 119.663 -2.386 RESID 12 (F): HA 4.477 4.477 4.404 0.073 RESID 12 (F): CA 59.655 59.655 60.763 -1.108 RESID 12 (F): CB 35.535 35.535 38.695 -3.160 RESID 12 (F): H 8.211 8.211 7.846 0.365 RESID 13 (K): N 122.928 122.928 119.391 3.537 RESID 13 (K): HA 3.925 3.925 3.289 0.636 RESID 13 (K): CA 57.154 57.154 59.139 -1.985 RESID 13 (K): CB 26.169 26.169 31.927 -5.758 RESID 13 (K): H 8.925 8.925 7.549 1.376 RESID 14 (E): N 119.706 119.706 117.767 1.939 RESID 14 (E): HA 3.858 3.858 4.142 -0.284 RESID 14 (E): CA 56.336 56.336 58.750 -2.414 RESID 14 (E): CB 26.283 26.283 29.791 -3.508 RESID 14 (E): H 7.824 7.824 7.705 0.119 RESID 15 (A): N 123.880 123.880 122.154 1.726 RESID 15 (A): HA 3.867 3.867 4.357 -0.490 RESID 15 (A): CA 52.835 52.835 54.410 -1.575 RESID 15 (A): CB 15.203 15.203 18.801 -3.598 RESID 15 (A): H 8.124 8.124 8.008 0.116 RESID 16 (F): N 118.972 118.972 119.020 -0.048 RESID 16 (F): HA 3.132 3.132 4.153 -1.021 RESID 16 (F): CA 58.983 58.983 59.588 -0.605 RESID 16 (F): CB 36.449 36.449 39.296 -2.847 RESID 16 (F): H 8.446 8.446 8.122 0.324 RESID 17 (S): N 114.737 114.737 114.229 0.508 RESID 17 (S): HA 3.902 3.902 4.275 -0.373 RESID 17 (S): CA 58.999 58.999 60.367 -1.368 RESID 17 (S): CB 60.436 60.436 63.279 -2.843 RESID 17 (S): H 7.874 7.874 7.670 0.204 RESID 18 (L): N 120.225 120.225 120.526 -0.301 RESID 18 (L): HA 3.785 3.785 4.080 -0.295 RESID 18 (L): CA 54.729 54.729 57.557 -2.828 RESID 18 (L): CB 38.162 38.162 41.683 -3.521 RESID 18 (L): H 7.183 7.183 7.410 -0.227 RESID 19 (F): N 112.357 112.357 114.064 -1.707 RESID 19 (F): CA 56.424 56.424 59.290 -2.866 RESID 19 (F): H 6.977 6.977 7.507 -0.530 RESID 20 (D): N 117.274 117.274 119.732 -2.458 RESID 20 (D): HA 4.432 4.432 4.959 -0.527 RESID 20 (D): CA 49.512 49.512 52.493 -2.981 RESID 20 (D): CB 36.677 36.677 40.276 -3.599 RESID 20 (D): H 7.446 7.446 7.525 -0.079 RESID 21 (K): N 124.296 124.296 120.896 3.400 RESID 21 (K): HA 3.838 3.838 4.191 -0.353 RESID 21 (K): CA 55.679 55.679 57.704 -2.025 RESID 21 (K): CB 29.595 29.595 32.359 -2.764 RESID 21 (K): H 7.520 7.520 7.915 -0.395 RESID 22 (D): N 113.761 113.761 117.890 -4.129 RESID 22 (D): HA 4.434 4.434 4.668 -0.234 RESID 22 (D): CA 50.061 50.061 54.747 -4.686 RESID 22 (D): CB 36.563 36.563 41.270 -4.707 RESID 22 (D): H 7.819 7.819 7.925 -0.106 RESID 23 (G): N 108.838 108.838 108.213 0.625 RESID 23 (G): CA 44.305 44.305 45.624 -1.319 RESID 23 (G): H 7.497 7.497 8.173 -0.676 RESID 24 (D): N 120.790 120.790 120.495 0.295 RESID 24 (D): HA 4.350 4.350 4.686 -0.336 RESID 24 (D): CA 50.853 50.853 54.441 -3.588 RESID 24 (D): CB 37.363 37.363 42.026 -4.662 RESID 24 (D): H 8.312 8.312 8.242 0.070 RESID 25 (G): N 112.499 112.499 111.004 1.495 RESID 25 (G): CA 42.420 42.420 45.121 -2.701 RESID 25 (G): H 10.352 10.352 8.507 1.845 RESID 26 (T): N 111.781 111.781 112.060 -0.279 RESID 26 (T): HA 5.316 5.316 5.693 -0.377 RESID 26 (T): CA 56.878 56.878 60.598 -3.720 RESID 26 (T): CB 70.031 70.031 72.457 -2.425 RESID 26 (T): H 8.018 8.018 8.360 -0.342 RESID 27 (I): N 126.162 126.162 124.783 1.379 RESID 27 (I): HA 4.658 4.658 4.479 0.179 RESID 27 (I): CA 58.477 58.477 60.102 -1.625 RESID 27 (I): CB 37.572 37.572 39.347 -1.775 RESID 27 (I): H 9.769 9.769 8.467 1.302 RESID 28 (T): N 116.311 116.311 122.779 -6.468 RESID 28 (T): HA 4.669 4.669 4.993 -0.324 RESID 28 (T): CA 56.878 56.878 61.842 -4.964 RESID 28 (T): CB 69.688 69.688 69.781 -0.093 RESID 28 (T): H 8.302 8.302 8.730 -0.428 RESID 29 (T): N 112.465 112.465 115.873 -3.408 RESID 29 (T): HA 3.633 3.633 3.961 -0.328 RESID 29 (T): CA 63.820 63.820 66.402 -2.582 RESID 29 (T): CB 65.160 65.160 68.358 -3.198 RESID 29 (T): H 9.078 9.078 8.739 0.339 RESID 30 (K): N 120.792 120.792 119.588 1.204 RESID 30 (K): HA 3.955 3.955 4.236 -0.281 RESID 30 (K): CA 56.569 56.569 58.800 -2.231 RESID 30 (K): CB 29.595 29.595 31.286 -1.691 RESID 30 (K): H 7.467 7.467 8.461 -0.994 RESID 31 (E): N 121.359 121.359 120.141 1.218 RESID 31 (E): HA 3.906 3.906 4.179 -0.273 RESID 31 (E): CA 56.677 56.677 58.515 -1.838 RESID 31 (E): CB 27.082 27.082 29.401 -2.319 RESID 31 (E): H 7.574 7.574 7.596 -0.022 RESID 32 (L): N 120.087 120.087 120.950 -0.863 RESID 32 (L): HA 4.057 4.057 4.334 -0.277 RESID 32 (L): CA 55.572 55.572 57.590 -2.018 RESID 32 (L): CB 39.852 39.852 42.192 -2.340 RESID 32 (L): H 8.712 8.712 7.888 0.824 RESID 33 (G): N 105.634 105.634 104.555 1.079 RESID 33 (G): CA 45.637 45.637 47.200 -1.563 RESID 33 (G): H 8.696 8.696 7.856 0.840 RESID 34 (T): N 117.265 117.265 118.031 -0.766 RESID 34 (T): HA 3.810 3.810 4.021 -0.211 RESID 34 (T): CA 64.259 64.259 66.417 -2.158 RESID 34 (T): CB 66.033 66.033 68.567 -2.534 RESID 34 (T): H 7.785 7.785 7.499 0.286 RESID 35 (V): N 121.498 121.498 120.936 0.562 RESID 35 (V): HA 3.401 3.401 3.766 -0.365 RESID 35 (V): CA 64.308 64.308 65.301 -0.993 RESID 35 (V): CB 28.796 28.796 31.645 -2.849 RESID 35 (V): H 7.268 7.268 7.161 0.107 RESID 36 (M): N 117.302 117.302 117.905 -0.603 RESID 36 (M): HA 3.842 3.842 4.259 -0.417 RESID 36 (M): CA 56.606 56.606 57.476 -0.870 RESID 36 (M): CB 28.453 28.453 31.691 -3.238 RESID 36 (M): H 8.487 8.487 7.452 1.035 RESID 37 (R): N 118.262 118.262 118.089 0.173 RESID 37 (R): HA 4.657 4.657 4.447 0.210 RESID 37 (R): CA 56.480 56.480 58.558 -2.078 RESID 37 (R): CB 26.740 26.740 30.104 -3.364 RESID 37 (R): H 8.330 8.330 8.215 0.115 RESID 38 (S): N 117.873 117.873 113.360 4.513 RESID 38 (S): H 7.815 7.815 7.478 0.337 RESID 39 (L): N 117.970 117.970 119.209 -1.239 RESID 39 (L): HA 4.072 4.072 4.344 -0.272 RESID 39 (L): CA 51.438 51.438 55.195 -3.757 RESID 39 (L): CB 38.162 38.162 42.545 -4.383 RESID 39 (L): H 7.326 7.326 7.252 0.074 RESID 40 (G): N 106.755 106.755 105.894 0.861 RESID 40 (G): CA 42.664 42.664 44.658 -1.994 RESID 40 (G): H 7.636 7.636 7.704 -0.068 RESID 41 (Q): N 118.316 118.316 119.097 -0.781 RESID 41 (Q): HA 4.285 4.285 4.594 -0.309 RESID 41 (Q): CA 50.853 50.853 54.011 -3.158 RESID 41 (Q): CB 27.311 27.311 32.146 -4.835 RESID 41 (Q): H 7.827 7.827 7.945 -0.118 RESID 42 (N): N 115.866 115.866 121.771 -5.905 RESID 42 (N): HA 5.013 5.013 5.017 -0.004 RESID 42 (N): CA 48.562 48.562 51.632 -3.070 RESID 42 (N): CB 36.318 36.318 39.064 -2.746 RESID 42 (N): H 8.557 8.557 8.679 -0.122 RESID 44 (T): N 113.035 113.035 113.097 -0.062 RESID 44 (T): HA 4.296 4.296 4.708 -0.412 RESID 44 (T): CA 57.922 57.922 58.993 -1.071 RESID 44 (T): CB 68.317 68.317 72.198 -3.881 RESID 44 (T): H 8.694 8.694 7.840 0.854 RESID 45 (E): N 120.283 120.283 121.503 -1.220 RESID 45 (E): HA 3.896 3.896 4.040 -0.144 RESID 45 (E): CA 57.356 57.356 58.939 -1.583 RESID 45 (E): CB 25.716 25.716 28.715 -2.999 RESID 45 (E): H 8.687 8.687 8.907 -0.220 RESID 46 (A): N 120.685 120.685 121.775 -1.090 RESID 46 (A): HA 3.870 3.870 4.180 -0.310 RESID 46 (A): CA 52.316 52.316 54.617 -2.301 RESID 46 (A): CB 15.089 15.089 18.442 -3.353 RESID 46 (A): H 8.153 8.153 8.249 -0.096 RESID 47 (E): N 118.546 118.546 119.399 -0.853 RESID 47 (E): HA 3.859 3.859 4.120 -0.261 RESID 47 (E): CA 56.508 56.508 58.538 -2.030 RESID 47 (E): CB 26.740 26.740 28.957 -2.217 RESID 47 (E): H 7.554 7.554 7.651 -0.097 RESID 48 (L): N 120.085 120.085 121.414 -1.329 RESID 48 (L): HA 3.940 3.940 4.013 -0.073 RESID 48 (L): CA 55.368 55.368 59.188 -3.820 RESID 48 (L): CB 39.419 39.419 41.942 -2.523 RESID 48 (L): H 8.247 8.247 8.079 0.168 RESID 49 (Q): N 118.119 118.119 116.392 1.727 RESID 49 (Q): HA 3.913 3.913 4.005 -0.092 RESID 49 (Q): CA 56.703 56.703 58.802 -2.099 RESID 49 (Q): CB 26.397 26.397 28.556 -2.159 RESID 49 (Q): H 7.891 7.891 7.803 0.088 RESID 50 (D): N 119.263 119.263 121.119 -1.856 RESID 50 (D): HA 4.179 4.179 4.467 -0.288 RESID 50 (D): CA 54.876 54.876 56.875 -1.999 RESID 50 (D): CB 37.248 37.248 40.969 -3.721 RESID 50 (D): H 7.803 7.803 7.593 0.210 RESID 51 (M): N 120.178 120.178 117.781 2.397 RESID 51 (M): HA 3.966 3.966 4.218 -0.252 RESID 51 (M): CA 57.074 57.074 58.989 -1.915 RESID 51 (M): CB 29.975 29.975 33.095 -3.120 RESID 51 (M): H 7.831 7.831 7.961 -0.130 RESID 52 (I): N 116.856 116.856 120.360 -3.504 RESID 52 (I): HA 3.348 3.348 3.768 -0.420 RESID 52 (I): CA 61.675 61.675 63.742 -2.067 RESID 52 (I): CB 33.822 33.822 37.600 -3.778 RESID 52 (I): H 7.703 7.703 7.657 0.046 RESID 53 (N): N 117.417 117.417 114.847 2.570 RESID 53 (N): HA 4.253 4.253 4.500 -0.247 RESID 53 (N): CA 53.041 53.041 55.692 -2.651 RESID 53 (N): CB 35.078 35.078 38.279 -3.201 RESID 53 (N): H 8.187 8.187 7.961 0.226 RESID 54 (E): N 116.996 116.996 118.638 -1.642 RESID 54 (E): HA 3.859 3.859 4.273 -0.414 RESID 54 (E): CA 55.874 55.874 58.187 -2.313 RESID 54 (E): CB 26.397 26.397 30.476 -4.079 RESID 54 (E): H 7.391 7.391 7.615 -0.224 RESID 55 (V): N 114.596 114.596 114.229 0.367 RESID 55 (V): HA 3.987 3.987 4.182 -0.195 RESID 55 (V): CA 58.945 58.945 62.641 -3.696 RESID 55 (V): CB 30.738 30.738 32.717 -1.979 RESID 55 (V): H 7.151 7.151 7.599 -0.448 RESID 56 (D): N 119.670 119.670 122.529 -2.859 RESID 56 (D): HA 4.317 4.317 4.516 -0.199 RESID 56 (D): CA 51.356 51.356 55.646 -4.290 RESID 56 (D): CB 37.591 37.591 41.133 -3.542 RESID 56 (D): H 7.913 7.913 8.304 -0.391 RESID 57 (A): N 131.491 131.491 128.601 2.890 RESID 57 (A): HA 4.101 4.101 4.170 -0.069 RESID 57 (A): CA 51.183 51.183 53.535 -2.352 RESID 57 (A): H 8.126 8.126 8.768 -0.642 RESID 58 (D): N 114.255 114.255 117.416 -3.161 RESID 58 (D): HA 4.434 4.434 4.634 -0.200 RESID 58 (D): CA 49.960 49.960 54.821 -4.861 RESID 58 (D): CB 36.563 36.563 41.749 -5.186 RESID 58 (D): H 8.130 8.130 8.202 -0.072 RESID 59 (G): N 108.987 108.987 108.231 0.756 RESID 59 (G): CA 44.296 44.296 45.316 -1.020 RESID 59 (G): H 7.504 7.504 8.634 -1.130 RESID 60 (N): N 118.770 118.770 119.898 -1.128 RESID 60 (N): HA 4.429 4.429 4.876 -0.447 RESID 60 (N): CA 49.859 49.859 52.385 -2.526 RESID 60 (N): CB 34.507 34.507 39.731 -5.224 RESID 60 (N): H 8.095 8.095 8.659 -0.564 RESID 61 (G): N 112.773 112.773 109.453 3.320 RESID 61 (G): CA 42.712 42.712 45.414 -2.702 RESID 61 (G): H 10.280 10.280 8.894 1.386 RESID 62 (T): N 108.117 108.117 110.995 -2.878 RESID 62 (T): HA 4.672 4.672 4.997 -0.325 RESID 62 (T): CA 56.878 56.878 60.067 -3.189 RESID 62 (T): CB 69.688 69.688 71.685 -1.997 RESID 62 (T): H 7.475 7.475 7.717 -0.242 RESID 63 (I): N 122.642 122.642 122.308 0.334 RESID 63 (I): HA 4.796 4.796 4.396 0.400 RESID 63 (I): CA 57.812 57.812 59.996 -2.184 RESID 63 (I): CB 37.363 37.363 41.174 -3.811 RESID 63 (I): H 8.449 8.449 8.258 0.191 RESID 64 (D): N 128.633 128.633 125.942 2.691 RESID 64 (D): HA 5.316 5.316 5.377 -0.061 RESID 64 (D): CA 49.280 49.280 53.171 -3.891 RESID 64 (D): CB 39.761 39.761 43.753 -3.992 RESID 64 (D): H 9.011 9.011 8.503 0.508 RESID 65 (F): N 118.892 118.892 117.289 1.603 RESID 65 (F): HA 3.767 3.767 4.500 -0.733 RESID 65 (F): CA 60.213 60.213 61.358 -1.145 RESID 65 (F): H 8.766 8.766 8.450 0.316 RESID 67 (E): N 118.675 118.675 116.581 2.094 RESID 67 (E): HA 3.837 3.837 4.268 -0.431 RESID 67 (E): CA 56.605 56.605 57.944 -1.339 RESID 67 (E): CB 26.397 26.397 28.631 -2.234 RESID 67 (E): H 7.487 7.487 8.658 -1.171 RESID 68 (F): N 123.182 123.182 121.952 1.230 RESID 68 (F): HA 3.668 3.668 4.296 -0.628 RESID 68 (F): CA 58.429 58.429 61.638 -3.209 RESID 68 (F): CB 37.591 37.591 39.627 -2.036 RESID 68 (F): H 8.066 8.066 7.699 0.367 RESID 69 (L): N 119.530 119.530 117.861 1.669 RESID 69 (L): HA 3.955 3.955 3.988 -0.033 RESID 69 (L): CA 54.774 54.774 57.414 -2.640 RESID 69 (L): CB 39.419 39.419 41.355 -1.936 RESID 69 (L): H 8.672 8.672 7.561 1.111 RESID 70 (T): N 113.765 113.765 114.585 -0.820 RESID 70 (T): HA 3.806 3.806 3.995 -0.189 RESID 70 (T): CA 63.861 63.861 66.487 -2.626 RESID 70 (T): CB 66.147 66.147 68.535 -2.388 RESID 70 (T): H 7.909 7.909 7.687 0.222 RESID 71 (M): N 119.518 119.518 120.415 -0.897 RESID 71 (M): HA 3.881 3.881 4.170 -0.289 RESID 71 (M): CA 56.106 56.106 58.863 -2.757 RESID 71 (M): CB 29.595 29.595 32.687 -3.092 RESID 71 (M): H 7.120 7.120 7.479 -0.359 RESID 72 (M): N 116.280 116.280 116.575 -0.295 RESID 72 (M): HA 3.817 3.817 4.180 -0.363 RESID 72 (M): CA 55.111 55.111 58.561 -3.450 RESID 72 (M): CB 27.892 27.892 32.019 -4.127 RESID 72 (M): H 7.737 7.737 7.419 0.318 RESID 73 (A): N 119.984 119.984 120.764 -0.780 RESID 73 (A): HA 3.838 3.838 4.077 -0.239 RESID 73 (A): CA 51.812 51.812 54.274 -2.462 RESID 73 (A): CB 15.203 15.203 18.534 -3.331 RESID 73 (A): H 8.322 8.322 7.700 0.622 RESID 74 (R): N 116.354 116.354 118.801 -2.447 RESID 74 (R): HA 3.838 3.838 4.091 -0.253 RESID 74 (R): CA 55.957 55.957 59.369 -3.412 RESID 74 (R): CB 25.255 25.255 30.137 -4.882 RESID 74 (R): H 7.264 7.264 7.599 -0.335 RESID 75 (K): N 120.084 120.084 118.811 1.273 RESID 75 (K): HA 3.948 3.948 4.450 -0.502 RESID 75 (K): CA 54.859 54.859 57.335 -2.476 RESID 75 (K): CB 28.681 28.681 32.038 -3.357 RESID 75 (K): H 7.756 7.756 7.490 0.266 RESID 76 (M): N 117.139 117.139 118.271 -1.132 RESID 76 (M): HA 4.168 4.168 4.367 -0.199 RESID 76 (M): CA 54.704 54.704 56.811 -2.107 RESID 76 (M): CB 30.052 30.052 32.481 -2.429 RESID 76 (M): H 7.985 7.985 7.503 0.482 RESID 77 (K): N 116.614 116.614 117.090 -0.476 RESID 77 (K): HA 4.221 4.221 4.336 -0.115 RESID 77 (K): CA 53.184 53.184 56.225 -3.041 RESID 77 (K): CB 26.283 26.283 32.684 -6.401 RESID 77 (K): H 7.275 7.275 7.368 -0.093 RESID 78 (D): N 123.187 123.187 119.786 3.401 RESID 78 (D): HA 4.451 4.451 4.678 -0.227 RESID 78 (D): CA 51.732 51.732 55.011 -3.279 RESID 78 (D): CB 38.391 38.391 41.713 -3.322 RESID 78 (D): H 8.181 8.181 7.654 0.527 RESID 79 (T): N 114.325 114.325 110.309 4.016 RESID 79 (T): HA 4.034 4.034 3.906 0.128 RESID 79 (T): CA 61.322 61.322 64.246 -2.924 RESID 79 (T): CB 66.147 66.147 67.210 -1.062 RESID 79 (T): H 8.377 8.377 8.401 -0.024 RESID 80 (D): N 120.844 120.844 119.833 1.011 RESID 80 (D): HA 4.305 4.305 4.848 -0.543 RESID 80 (D): CA 51.672 51.672 54.644 -2.972 RESID 80 (D): CB 37.591 37.591 41.042 -3.451 RESID 80 (D): H 8.223 8.223 8.483 -0.260 RESID 81 (S): N 115.729 115.729 114.385 1.344 RESID 81 (S): HA 3.911 3.911 4.498 -0.587 RESID 81 (S): CA 57.939 57.939 60.027 -2.088 RESID 81 (S): CB 60.664 60.664 62.683 -2.019 RESID 81 (S): H 7.785 7.785 8.177 -0.392 RESID 82 (E): N 121.960 121.960 122.682 -0.722 RESID 82 (E): HA 3.896 3.896 4.062 -0.166 RESID 82 (E): CA 56.829 56.829 59.038 -2.209 RESID 82 (E): CB 26.625 26.625 29.497 -2.872 RESID 82 (E): H 8.208 8.208 8.522 -0.314 RESID 83 (E): N 118.040 118.040 117.592 0.448 RESID 83 (E): HA 3.838 3.838 4.147 -0.309 RESID 83 (E): CA 55.945 55.945 58.587 -2.642 RESID 83 (E): CB 26.832 26.832 29.299 -2.467 RESID 83 (E): H 7.898 7.898 7.709 0.189 RESID 84 (E): N 118.825 118.825 118.426 0.399 RESID 84 (E): CA 54.758 54.758 58.091 -3.333 RESID 84 (E): CB 30.852 30.852 29.837 1.015 RESID 84 (E): H 8.154 8.154 7.615 0.539 RESID 85 (I): N 119.310 119.310 120.676 -1.366 RESID 85 (I): HA 3.767 3.767 3.936 -0.169 RESID 85 (I): CA 59.858 59.858 64.535 -4.677 RESID 85 (I): CB 35.649 35.649 37.761 -2.112 RESID 85 (I): H 7.793 7.793 7.562 0.231 RESID 86 (R): N 120.640 120.640 119.279 1.361 RESID 86 (R): HA 3.925 3.925 3.973 -0.048 RESID 86 (R): CA 57.265 57.265 59.343 -2.078 RESID 86 (R): CB 26.854 26.854 29.842 -2.988 RESID 86 (R): H 8.177 8.177 7.879 0.298 RESID 87 (E): N 119.448 119.448 118.966 0.482 RESID 87 (E): HA 3.852 3.852 4.222 -0.370 RESID 87 (E): CA 56.643 56.643 59.000 -2.357 RESID 87 (E): CB 26.054 26.054 29.547 -3.493 RESID 87 (E): H 7.828 7.828 7.650 0.178 RESID 88 (A): N 122.592 122.592 122.245 0.347 RESID 88 (A): HA 4.028 4.028 4.338 -0.310 RESID 88 (A): CA 52.596 52.596 54.705 -2.109 RESID 88 (A): CB 14.632 14.632 18.574 -3.942 RESID 88 (A): H 8.283 8.283 7.428 0.855 RESID 89 (F): N 119.245 119.245 119.253 -0.008 RESID 89 (F): HA 3.114 3.114 4.065 -0.951 RESID 89 (F): CA 59.545 59.545 61.671 -2.126 RESID 89 (F): CB 36.335 36.335 39.585 -3.250 RESID 89 (F): H 8.423 8.423 7.962 0.461 RESID 90 (R): N 117.455 117.455 118.770 -1.315 RESID 90 (R): HA 3.849 3.849 4.359 -0.510 RESID 90 (R): CA 56.313 56.313 58.332 -2.019 RESID 90 (R): CB 27.197 27.197 28.940 -1.743 RESID 90 (R): H 7.840 7.840 7.740 0.100 RESID 91 (V): N 118.698 118.698 118.685 0.013 RESID 91 (V): HA 3.252 3.252 3.747 -0.495 RESID 91 (V): CA 63.333 63.333 64.892 -1.559 RESID 91 (V): CB 28.110 28.110 31.711 -3.601 RESID 91 (V): H 7.262 7.262 7.279 -0.017 RESID 92 (F): N 112.495 112.495 117.624 -5.129 RESID 92 (F): HA 3.934 3.934 4.311 -0.377 RESID 92 (F): CA 57.181 57.181 60.405 -3.224 RESID 92 (F): CB 39.419 39.419 39.800 -0.381 RESID 92 (F): H 6.693 6.693 7.475 -0.782 RESID 93 (D): N 117.214 117.214 118.387 -1.173 RESID 93 (D): HA 4.434 4.434 4.641 -0.207 RESID 93 (D): CA 49.781 49.781 52.402 -2.621 RESID 93 (D): CB 36.449 36.449 39.205 -2.756 RESID 93 (D): H 7.954 7.954 7.966 -0.012 RESID 94 (K): N 125.565 125.565 124.246 1.319 RESID 94 (K): HA 3.779 3.779 4.291 -0.512 RESID 94 (K): CA 55.679 55.679 58.446 -2.767 RESID 94 (K): CB 29.595 29.595 32.517 -2.922 RESID 94 (K): H 7.671 7.671 8.155 -0.484 RESID 95 (D): N 114.041 114.041 116.541 -2.500 RESID 95 (D): HA 4.408 4.408 4.775 -0.367 RESID 95 (D): CA 50.213 50.213 53.908 -3.695 RESID 95 (D): CB 36.563 36.563 41.260 -4.697 RESID 95 (D): H 7.944 7.944 8.027 -0.083 RESID 96 (G): N 108.849 108.849 109.100 -0.251 RESID 96 (G): CA 44.199 44.199 45.894 -1.695 RESID 96 (G): H 7.529 7.529 7.532 -0.003 RESID 97 (N): N 119.410 119.410 121.603 -2.193 RESID 97 (N): HA 4.424 4.424 4.501 -0.077 RESID 97 (N): CA 49.683 49.683 52.891 -3.208 RESID 97 (N): CB 36.563 36.563 38.836 -2.273 RESID 97 (N): H 8.234 8.234 8.566 -0.332 RESID 98 (G): N 112.073 112.073 106.160 5.913 RESID 98 (G): CA 42.176 42.176 45.966 -3.790 RESID 98 (G): H 10.298 10.298 8.081 2.217 RESID 99 (Y): N 116.011 116.011 114.531 1.480 RESID 99 (Y): HA 4.818 4.818 5.302 -0.484 RESID 99 (Y): CA 53.681 53.681 54.814 -1.133 RESID 99 (Y): CB 39.875 39.875 40.602 -0.727 RESID 99 (Y): H 7.497 7.497 7.101 0.396 RESID 100 (I): N 126.793 126.793 121.586 5.207 RESID 100 (I): HA 4.423 4.423 4.131 0.292 RESID 100 (I): CA 58.629 58.629 60.857 -2.228 RESID 100 (I): CB 35.748 35.748 38.400 -2.652 RESID 100 (I): H 9.833 9.833 8.729 1.104 RESID 101 (S): N 123.825 123.825 123.109 0.716 RESID 101 (S): HA 4.657 4.657 4.604 0.053 RESID 101 (S): CA 53.060 53.060 56.791 -3.731 RESID 101 (S): CB 64.091 64.091 64.807 -0.716 RESID 101 (S): H 8.870 8.870 8.615 0.255 RESID 102 (A): N 122.909 122.909 128.802 -5.893 RESID 102 (A): HA 3.764 3.764 4.131 -0.367 RESID 102 (A): CA 53.050 53.050 54.902 -1.852 RESID 102 (A): CB 14.975 14.975 18.699 -3.724 RESID 102 (A): H 9.209 9.209 9.051 0.158 RESID 103 (A): N 118.692 118.692 120.942 -2.250 RESID 103 (A): HA 3.874 3.874 4.188 -0.314 RESID 103 (A): CA 52.485 52.485 54.939 -2.454 RESID 103 (A): CB 15.203 15.203 18.483 -3.280 RESID 103 (A): H 8.146 8.146 7.882 0.264 RESID 104 (E): N 120.098 120.098 118.809 1.289 RESID 104 (E): HA 3.863 3.863 4.184 -0.321 RESID 104 (E): CA 56.575 56.575 58.898 -2.323 RESID 104 (E): CB 25.369 25.369 29.361 -3.992 RESID 104 (E): H 7.832 7.832 8.523 -0.691 RESID 105 (L): N 121.466 121.466 120.590 0.876 RESID 105 (L): HA 4.116 4.116 4.088 0.028 RESID 105 (L): CA 55.696 55.696 58.083 -2.387 RESID 105 (L): CB 38.962 38.962 42.016 -3.054 RESID 105 (L): H 8.300 8.300 7.870 0.430 RESID 106 (R): N 118.978 118.978 118.180 0.798 RESID 106 (R): HA 3.852 3.852 3.877 -0.025 RESID 106 (R): CA 57.434 57.434 59.931 -2.497 RESID 106 (R): CB 27.084 27.084 30.132 -3.048 RESID 106 (R): H 8.882 8.882 7.691 1.191 RESID 107 (H): N 118.543 118.543 118.265 0.278 RESID 107 (H): HA 4.200 4.200 4.319 -0.119 RESID 107 (H): CA 56.825 56.825 59.425 -2.600 RESID 107 (H): CB 26.740 26.740 29.697 -2.957 RESID 107 (H): H 7.991 7.991 7.740 0.251 RESID 108 (V): N 118.687 118.687 118.253 0.434 RESID 108 (V): HA 3.092 3.092 3.789 -0.697 RESID 108 (V): CA 64.210 64.210 65.878 -1.668 RESID 108 (V): CB 28.910 28.910 31.007 -2.097 RESID 108 (V): H 7.425 7.425 7.518 -0.093 RESID 109 (M): N 115.725 115.725 117.557 -1.832 RESID 109 (M): HA 3.944 3.944 4.267 -0.323 RESID 109 (M): CA 55.212 55.212 59.002 -3.790 RESID 109 (M): CB 27.425 27.425 33.030 -5.605 RESID 109 (M): H 7.972 7.972 7.554 0.418 RESID 110 (T): N 116.999 116.999 115.237 1.762 RESID 110 (T): HA 3.852 3.852 4.555 -0.703 RESID 110 (T): CA 63.918 63.918 64.554 -0.636 RESID 110 (T): CB 65.844 65.844 68.637 -2.793 RESID 110 (T): H 8.691 8.691 8.380 0.311 RESID 111 (N): N 123.893 123.893 120.662 3.231 RESID 111 (N): HA 4.241 4.241 4.634 -0.393 RESID 111 (N): CA 52.949 52.949 55.669 -2.720 RESID 111 (N): CB 34.964 34.964 38.574 -3.610 RESID 111 (N): H 7.911 7.911 8.089 -0.178 RESID 112 (L): N 119.244 119.244 117.310 1.934 RESID 112 (L): HA 4.072 4.072 4.185 -0.113 RESID 112 (L): CA 52.901 52.901 55.105 -2.204 RESID 112 (L): CB 39.533 39.533 42.175 -2.643 RESID 112 (L): H 7.618 7.618 7.306 0.312 RESID 113 (G): N 107.263 107.263 106.431 0.832 RESID 113 (G): CA 42.437 42.437 44.761 -2.324 RESID 113 (G): H 7.743 7.743 7.373 0.370 RESID 114 (E): N 120.073 120.073 119.059 1.014 RESID 114 (E): HA 4.290 4.290 4.620 -0.330 RESID 114 (E): CA 51.526 51.526 54.831 -3.305 RESID 114 (E): CB 27.539 27.539 33.025 -5.486 RESID 114 (E): H 7.857 7.857 7.821 0.036 RESID 115 (K): N 124.142 124.142 123.144 0.998 RESID 115 (K): HA 4.220 4.220 4.561 -0.341 RESID 115 (K): CA 52.894 52.894 55.478 -2.584 RESID 115 (K): CB 29.481 29.481 33.072 -3.591 RESID 115 (K): H 8.377 8.377 8.451 -0.074 RESID 116 (L): N 125.240 125.240 125.773 -0.533 RESID 116 (L): HA 4.472 4.472 4.709 -0.237 RESID 116 (L): CA 51.438 51.438 53.709 -2.272 RESID 116 (L): CB 40.675 40.675 45.090 -4.415 RESID 116 (L): H 8.002 8.002 8.528 -0.526 RESID 117 (T): N 113.520 113.520 113.274 0.246 RESID 117 (T): CA 57.922 57.922 60.783 -2.861 RESID 117 (T): CB 68.352 68.352 70.032 -1.680 RESID 117 (T): H 8.927 8.927 8.457 0.470 RESID 118 (D): N 120.859 120.859 120.705 0.154 RESID 118 (D): HA 4.043 4.043 4.403 -0.360 RESID 118 (D): CA 55.165 55.165 57.328 -2.163 RESID 118 (D): CB 36.774 36.774 40.744 -3.970 RESID 118 (D): H 8.754 8.754 8.745 0.009 RESID 119 (E): N 119.112 119.112 118.629 0.483 RESID 119 (E): HA 3.927 3.927 4.065 -0.138 RESID 119 (E): CA 57.190 57.190 58.896 -1.706 RESID 119 (E): CB 26.283 26.283 29.428 -3.146 RESID 119 (E): H 8.507 8.507 8.745 -0.238 RESID 120 (E): N 120.059 120.059 117.989 2.070 RESID 120 (E): HA 3.858 3.858 4.157 -0.299 RESID 120 (E): CA 56.459 56.459 58.362 -1.903 RESID 120 (E): CB 27.517 27.517 29.913 -2.396 RESID 120 (E): H 7.809 7.809 7.604 0.205 RESID 121 (V): N 120.512 120.512 119.167 1.345 RESID 121 (V): HA 3.472 3.472 3.730 -0.258 RESID 121 (V): CA 64.082 64.082 65.865 -1.783 RESID 121 (V): CB 28.567 28.567 31.547 -2.980 RESID 121 (V): H 7.898 7.898 7.200 0.698 RESID 122 (D): N 119.857 119.857 119.101 0.756 RESID 122 (D): HA 4.168 4.168 4.375 -0.207 RESID 122 (D): CA 54.906 54.906 57.591 -2.685 RESID 122 (D): CB 37.477 37.477 40.751 -3.274 RESID 122 (D): H 7.897 7.897 7.756 0.141 RESID 123 (E): N 119.630 119.630 119.213 0.417 RESID 123 (E): HA 3.838 3.838 4.099 -0.261 RESID 123 (E): CA 57.077 57.077 58.710 -1.633 RESID 123 (E): CB 26.169 26.169 29.564 -3.395 RESID 123 (E): H 7.963 7.963 7.621 0.342 RESID 124 (M): N 119.144 119.144 117.092 2.052 RESID 124 (M): HA 3.859 3.859 4.266 -0.407 RESID 124 (M): CA 56.508 56.508 57.357 -0.849 RESID 124 (M): CB 29.253 29.253 32.719 -3.466 RESID 124 (M): H 7.631 7.631 7.436 0.195 RESID 125 (I): N 117.557 117.557 120.451 -2.894 RESID 125 (I): HA 3.284 3.284 3.951 -0.667 RESID 125 (I): CA 61.139 61.139 65.122 -3.983 RESID 125 (I): CB 34.050 34.050 37.914 -3.864 RESID 125 (I): H 7.669 7.669 7.369 0.300 RESID 126 (R): N 118.414 118.414 118.829 -0.415 RESID 126 (R): HA 3.858 3.858 4.132 -0.274 RESID 126 (R): CA 56.802 56.802 58.575 -1.773 RESID 126 (R): CB 27.425 27.425 29.860 -2.434 RESID 126 (R): H 7.952 7.952 7.556 0.396 RESID 127 (E): N 116.143 116.143 118.001 -1.858 RESID 127 (E): HA 3.858 3.858 4.323 -0.465 RESID 127 (E): CA 56.215 56.215 57.915 -1.700 RESID 127 (E): CB 27.197 27.197 30.137 -2.940 RESID 127 (E): H 7.294 7.294 7.754 -0.460 RESID 128 (A): N 116.994 116.994 119.108 -2.114 RESID 128 (A): HA 4.453 4.453 4.692 -0.239 RESID 128 (A): CA 48.172 48.172 51.524 -3.352 RESID 128 (A): CB 19.772 19.772 21.025 -1.253 RESID 128 (A): H 7.110 7.110 7.262 -0.152 RESID 129 (D): N 117.846 117.846 121.443 -3.597 RESID 129 (D): HA 4.442 4.442 4.789 -0.347 RESID 129 (D): CA 51.633 51.633 54.265 -2.632 RESID 129 (D): CB 38.505 38.505 41.078 -2.573 RESID 129 (D): H 7.508 7.508 8.413 -0.905 RESID 130 (I): N 128.118 128.118 121.201 6.917 RESID 130 (I): HA 3.750 3.750 4.032 -0.282 RESID 130 (I): CA 60.583 60.583 63.632 -3.049 RESID 130 (I): CB 35.763 35.763 38.068 -2.305 RESID 130 (I): H 8.168 8.168 8.396 -0.228 RESID 131 (D): N 116.572 116.572 120.352 -3.780 RESID 131 (D): HA 4.296 4.296 4.594 -0.298 RESID 131 (D): CA 51.122 51.122 53.666 -2.544 RESID 131 (D): CB 37.477 37.477 41.202 -3.725 RESID 131 (D): H 8.136 8.136 8.295 -0.159 RESID 132 (G): N 108.411 108.411 109.439 -1.028 RESID 132 (G): CA 44.507 44.507 45.753 -1.246 RESID 132 (G): H 7.460 7.460 8.254 -0.794 RESID 133 (D): N 120.424 120.424 120.323 0.101 RESID 133 (D): HA 4.296 4.296 4.498 -0.202 RESID 133 (D): CA 50.853 50.853 54.384 -3.531 RESID 133 (D): H 8.177 8.177 8.183 -0.006 RESID 134 (G): N 112.396 112.396 107.453 4.943 RESID 134 (G): CA 43.053 43.053 45.331 -2.278 RESID 134 (G): H 10.043 10.043 8.076 1.967 RESID 135 (Q): N 115.588 115.588 117.617 -2.029 RESID 135 (Q): HA 4.804 4.804 5.153 -0.349 RESID 135 (Q): CA 50.415 50.415 53.653 -3.238 RESID 135 (Q): CB 30.281 30.281 33.443 -3.162 RESID 135 (Q): H 7.866 7.866 7.462 0.404 RESID 136 (V): N 124.910 124.910 120.216 4.694 RESID 136 (V): HA 4.999 4.999 4.260 0.739 RESID 136 (V): CA 58.707 58.707 61.105 -2.398 RESID 136 (V): CB 31.080 31.080 32.705 -1.625 RESID 136 (V): H 8.856 8.856 8.435 0.421 RESID 137 (N): N 129.009 129.009 124.397 4.612 RESID 137 (N): HA 5.173 5.173 5.251 -0.078 RESID 137 (N): CA 48.083 48.083 51.958 -3.875 RESID 137 (N): CB 35.634 35.634 41.506 -5.872 RESID 137 (N): H 9.390 9.390 8.857 0.533 RESID 138 (Y): N 118.471 118.471 120.544 -2.073 RESID 138 (Y): HA 4.478 4.478 4.495 -0.017 RESID 138 (Y): CA 59.799 59.799 60.147 -0.348 RESID 138 (Y): CB 35.535 35.535 37.253 -1.718 RESID 138 (Y): H 8.075 8.075 8.935 -0.860 RESID 139 (E): N 118.535 118.535 119.664 -1.129 RESID 139 (E): HA 3.838 3.838 4.113 -0.275 RESID 139 (E): CA 57.532 57.532 59.198 -1.666 RESID 139 (E): CB 25.940 25.940 28.969 -3.029 RESID 139 (E): H 7.925 7.925 7.597 0.328 RESID 140 (E): N 119.583 119.583 119.332 0.251 RESID 140 (E): HA 3.849 3.849 4.216 -0.367 RESID 140 (E): CA 56.082 56.082 58.361 -2.279 RESID 140 (E): CB 26.511 26.511 29.230 -2.719 RESID 140 (E): H 8.664 8.664 8.508 0.156 RESID 141 (F): N 123.810 123.810 121.309 2.501 RESID 141 (F): HA 3.721 3.721 4.211 -0.490 RESID 141 (F): CA 59.092 59.092 61.558 -2.466 RESID 141 (F): CB 37.705 37.705 39.365 -1.660 RESID 141 (F): H 8.395 8.395 8.052 0.343 RESID 142 (V): N 118.551 118.551 117.771 0.780 RESID 142 (V): HA 3.092 3.092 3.594 -0.502 RESID 142 (V): CA 64.182 64.182 66.048 -1.866 RESID 142 (V): CB 28.796 28.796 31.824 -3.028 RESID 142 (V): H 8.484 8.484 8.036 0.448 RESID 143 (Q): N 119.672 119.672 118.747 0.925 RESID 143 (Q): HA 3.838 3.838 4.068 -0.230 RESID 143 (Q): CA 56.273 56.273 58.235 -1.962 RESID 143 (Q): CB 24.912 24.912 28.657 -3.745 RESID 143 (Q): H 7.803 7.803 7.615 0.188 RESID 144 (M): N 116.710 116.710 119.244 -2.534 RESID 144 (M): HA 3.943 3.943 4.132 -0.189 RESID 144 (M): CA 55.387 55.387 57.541 -2.154 RESID 144 (M): CB 29.709 29.709 32.250 -2.541 RESID 144 (M): H 7.322 7.322 7.809 -0.487 RESID 145 (M): N 114.879 114.879 114.825 0.054 RESID 145 (M): HA 4.062 4.062 4.312 -0.250 RESID 145 (M): CA 53.291 53.291 57.635 -4.343 RESID 145 (M): CB 29.253 29.253 32.925 -3.672 RESID 145 (M): H 7.467 7.467 7.523 -0.056 RESID 146 (T): N 108.698 108.698 112.984 -4.286 RESID 146 (T): HA 4.136 4.136 4.348 -0.212 RESID 146 (T): CA 59.201 59.201 61.260 -2.059 RESID 146 (T): CB 67.404 67.404 69.263 -1.859 RESID 146 (T): H 7.551 7.551 7.563 -0.012 RESID 147 (A): N 126.669 126.669 124.449 2.220 RESID 147 (A): HA 4.145 4.145 4.466 -0.321 RESID 147 (A): CA 50.073 50.073 51.883 -1.810 RESID 147 (A): CB 16.345 16.345 19.937 -3.592 RESID 147 (A): H 7.596 7.596 7.034 0.562 N HA C CA CB H RESID 3 (Q): -0.934 -0.320 ----- -2.321 ----- -0.294 RESID 4 (L): 2.302 -0.631 ----- -2.433 -2.194 -0.733 RESID 5 (T): -0.089 -0.384 ----- -1.805 -2.826 0.500 RESID 6 (E): 1.456 -0.194 ----- -1.782 -2.849 -0.044 RESID 7 (E): 0.439 -0.264 ----- -1.571 -3.315 0.548 RESID 8 (Q): 1.138 -0.495 ----- -1.831 -2.401 -0.195 RESID 9 (I): 0.920 -0.175 ----- -1.097 ----- -0.010 RESID 10 (A): 0.199 -0.235 ----- -2.334 -3.184 0.397 RESID 11 (E): -0.203 -0.266 ----- -2.346 -2.511 -0.238 RESID 12 (F): -2.386 0.073 ----- -1.108 -3.160 0.365 RESID 13 (K): 3.537 0.636 ----- -1.985 -5.758 1.376 RESID 14 (E): 1.939 -0.284 ----- -2.414 -3.508 0.119 RESID 15 (A): 1.726 -0.490 ----- -1.575 -3.598 0.116 RESID 16 (F): -0.048 -1.021 ----- -0.605 -2.847 0.324 RESID 17 (S): 0.508 -0.373 ----- -1.368 -2.843 0.204 RESID 18 (L): -0.301 -0.295 ----- -2.828 -3.521 -0.227 RESID 19 (F): -1.707 ----- ----- -2.866 ----- -0.530 RESID 20 (D): -2.458 -0.527 ----- -2.981 -3.599 -0.079 RESID 21 (K): 3.400 -0.353 ----- -2.025 -2.764 -0.395 RESID 22 (D): -4.129 -0.234 ----- -4.686 -4.707 -0.106 RESID 23 (G): 0.625 ----- ----- -1.319 ----- -0.676 RESID 24 (D): 0.295 -0.336 ----- -3.588 -4.662 0.070 RESID 25 (G): 1.495 ----- ----- -2.701 ----- 1.845 RESID 26 (T): -0.279 -0.377 ----- -3.720 -2.425 -0.342 RESID 27 (I): 1.379 0.179 ----- -1.625 -1.775 1.302 RESID 28 (T): -6.468 -0.324 ----- -4.964 -0.093 -0.428 RESID 29 (T): -3.408 -0.328 ----- -2.582 -3.198 0.339 RESID 30 (K): 1.204 -0.281 ----- -2.231 -1.691 -0.994 RESID 31 (E): 1.218 -0.273 ----- -1.838 -2.319 -0.022 RESID 32 (L): -0.863 -0.277 ----- -2.018 -2.340 0.824 RESID 33 (G): 1.079 ----- ----- -1.563 ----- 0.840 RESID 34 (T): -0.766 -0.211 ----- -2.158 -2.534 0.286 RESID 35 (V): 0.562 -0.365 ----- -0.993 -2.849 0.107 RESID 36 (M): -0.603 -0.417 ----- -0.870 -3.238 1.035 RESID 37 (R): 0.173 0.210 ----- -2.078 -3.364 0.115 RESID 38 (S): 4.513 ----- ----- ----- ----- 0.337 RESID 39 (L): -1.239 -0.272 ----- -3.757 -4.383 0.074 RESID 40 (G): 0.861 ----- ----- -1.994 ----- -0.068 RESID 41 (Q): -0.781 -0.309 ----- -3.158 -4.835 -0.118 RESID 42 (N): -5.905 -0.004 ----- -3.070 -2.746 -0.122 RESID 44 (T): -0.062 -0.412 ----- -1.071 -3.881 0.854 RESID 45 (E): -1.220 -0.144 ----- -1.583 -2.999 -0.220 RESID 46 (A): -1.090 -0.310 ----- -2.301 -3.353 -0.096 RESID 47 (E): -0.853 -0.261 ----- -2.030 -2.217 -0.097 RESID 48 (L): -1.329 -0.073 ----- -3.820 -2.523 0.168 RESID 49 (Q): 1.727 -0.092 ----- -2.099 -2.159 0.088 RESID 50 (D): -1.856 -0.288 ----- -1.999 -3.721 0.210 RESID 51 (M): 2.397 -0.252 ----- -1.915 -3.120 -0.130 RESID 52 (I): -3.504 -0.420 ----- -2.067 -3.778 0.046 RESID 53 (N): 2.570 -0.247 ----- -2.651 -3.201 0.226 RESID 54 (E): -1.642 -0.414 ----- -2.313 -4.079 -0.224 RESID 55 (V): 0.367 -0.195 ----- -3.696 -1.979 -0.448 RESID 56 (D): -2.859 -0.199 ----- -4.290 -3.542 -0.391 RESID 57 (A): 2.890 -0.069 ----- -2.352 ----- -0.642 RESID 58 (D): -3.161 -0.200 ----- -4.861 -5.186 -0.072 RESID 59 (G): 0.756 ----- ----- -1.020 ----- -1.130 RESID 60 (N): -1.128 -0.447 ----- -2.526 -5.224 -0.564 RESID 61 (G): 3.320 ----- ----- -2.702 ----- 1.386 RESID 62 (T): -2.878 -0.325 ----- -3.189 -1.997 -0.242 RESID 63 (I): 0.334 0.400 ----- -2.184 -3.811 0.191 RESID 64 (D): 2.691 -0.061 ----- -3.891 -3.992 0.508 RESID 65 (F): 1.603 -0.733 ----- -1.145 ----- 0.316 RESID 67 (E): 2.094 -0.431 ----- -1.339 -2.234 -1.171 RESID 68 (F): 1.230 -0.628 ----- -3.209 -2.036 0.367 RESID 69 (L): 1.669 -0.033 ----- -2.640 -1.936 1.111 RESID 70 (T): -0.820 -0.189 ----- -2.626 -2.388 0.222 RESID 71 (M): -0.897 -0.289 ----- -2.757 -3.092 -0.359 RESID 72 (M): -0.295 -0.363 ----- -3.450 -4.127 0.318 RESID 73 (A): -0.780 -0.239 ----- -2.462 -3.331 0.622 RESID 74 (R): -2.447 -0.253 ----- -3.412 -4.882 -0.335 RESID 75 (K): 1.273 -0.502 ----- -2.476 -3.357 0.266 RESID 76 (M): -1.132 -0.199 ----- -2.107 -2.429 0.482 RESID 77 (K): -0.476 -0.115 ----- -3.041 -6.401 -0.093 RESID 78 (D): 3.401 -0.227 ----- -3.279 -3.322 0.527 RESID 79 (T): 4.016 0.128 ----- -2.924 -1.062 -0.024 RESID 80 (D): 1.011 -0.543 ----- -2.972 -3.451 -0.260 RESID 81 (S): 1.344 -0.587 ----- -2.088 -2.019 -0.392 RESID 82 (E): -0.722 -0.166 ----- -2.209 -2.872 -0.314 RESID 83 (E): 0.448 -0.309 ----- -2.642 -2.467 0.189 RESID 84 (E): 0.399 ----- ----- -3.333 1.015 0.539 RESID 85 (I): -1.366 -0.169 ----- -4.677 -2.112 0.231 RESID 86 (R): 1.361 -0.048 ----- -2.078 -2.988 0.298 RESID 87 (E): 0.482 -0.370 ----- -2.357 -3.493 0.178 RESID 88 (A): 0.347 -0.310 ----- -2.109 -3.942 0.855 RESID 89 (F): -0.008 -0.951 ----- -2.126 -3.250 0.461 RESID 90 (R): -1.315 -0.510 ----- -2.019 -1.743 0.100 RESID 91 (V): 0.013 -0.495 ----- -1.559 -3.601 -0.017 RESID 92 (F): -5.129 -0.377 ----- -3.224 -0.381 -0.782 RESID 93 (D): -1.173 -0.207 ----- -2.621 -2.756 -0.012 RESID 94 (K): 1.319 -0.512 ----- -2.767 -2.922 -0.484 RESID 95 (D): -2.500 -0.367 ----- -3.695 -4.697 -0.083 RESID 96 (G): -0.251 ----- ----- -1.695 ----- -0.003 RESID 97 (N): -2.193 -0.077 ----- -3.208 -2.273 -0.332 RESID 98 (G): 5.913 ----- ----- -3.790 ----- 2.217 RESID 99 (Y): 1.480 -0.484 ----- -1.133 -0.727 0.396 RESID 100 (I): 5.207 0.292 ----- -2.228 -2.652 1.104 RESID 101 (S): 0.716 0.053 ----- -3.731 -0.716 0.255 RESID 102 (A): -5.893 -0.367 ----- -1.852 -3.724 0.158 RESID 103 (A): -2.250 -0.314 ----- -2.454 -3.280 0.264 RESID 104 (E): 1.289 -0.321 ----- -2.323 -3.992 -0.691 RESID 105 (L): 0.876 0.028 ----- -2.387 -3.054 0.430 RESID 106 (R): 0.798 -0.025 ----- -2.497 -3.048 1.191 RESID 107 (H): 0.278 -0.119 ----- -2.600 -2.957 0.251 RESID 108 (V): 0.434 -0.697 ----- -1.668 -2.097 -0.093 RESID 109 (M): -1.832 -0.323 ----- -3.790 -5.605 0.418 RESID 110 (T): 1.762 -0.703 ----- -0.636 -2.793 0.311 RESID 111 (N): 3.231 -0.393 ----- -2.720 -3.610 -0.178 RESID 112 (L): 1.934 -0.113 ----- -2.204 -2.643 0.312 RESID 113 (G): 0.832 ----- ----- -2.324 ----- 0.370 RESID 114 (E): 1.014 -0.330 ----- -3.305 -5.486 0.036 RESID 115 (K): 0.998 -0.341 ----- -2.584 -3.591 -0.074 RESID 116 (L): -0.533 -0.237 ----- -2.272 -4.415 -0.526 RESID 117 (T): 0.246 ----- ----- -2.861 -1.680 0.470 RESID 118 (D): 0.154 -0.360 ----- -2.163 -3.970 0.009 RESID 119 (E): 0.483 -0.138 ----- -1.706 -3.146 -0.238 RESID 120 (E): 2.070 -0.299 ----- -1.903 -2.396 0.205 RESID 121 (V): 1.345 -0.258 ----- -1.783 -2.980 0.698 RESID 122 (D): 0.756 -0.207 ----- -2.685 -3.274 0.141 RESID 123 (E): 0.417 -0.261 ----- -1.633 -3.395 0.342 RESID 124 (M): 2.052 -0.407 ----- -0.849 -3.466 0.195 RESID 125 (I): -2.894 -0.667 ----- -3.983 -3.864 0.300 RESID 126 (R): -0.415 -0.274 ----- -1.773 -2.434 0.396 RESID 127 (E): -1.858 -0.465 ----- -1.700 -2.940 -0.460 RESID 128 (A): -2.114 -0.239 ----- -3.352 -1.253 -0.152 RESID 129 (D): -3.597 -0.347 ----- -2.632 -2.573 -0.905 RESID 130 (I): 6.917 -0.282 ----- -3.049 -2.305 -0.228 RESID 131 (D): -3.780 -0.298 ----- -2.544 -3.725 -0.159 RESID 132 (G): -1.028 ----- ----- -1.246 ----- -0.794 RESID 133 (D): 0.101 -0.202 ----- -3.531 ----- -0.006 RESID 134 (G): 4.943 ----- ----- -2.278 ----- 1.967 RESID 135 (Q): -2.029 -0.349 ----- -3.238 -3.162 0.404 RESID 136 (V): 4.694 0.739 ----- -2.398 -1.625 0.421 RESID 137 (N): 4.612 -0.078 ----- -3.875 -5.872 0.533 RESID 138 (Y): -2.073 -0.017 ----- -0.348 -1.718 -0.860 RESID 139 (E): -1.129 -0.275 ----- -1.666 -3.029 0.328 RESID 140 (E): 0.251 -0.367 ----- -2.279 -2.719 0.156 RESID 141 (F): 2.501 -0.490 ----- -2.466 -1.660 0.343 RESID 142 (V): 0.780 -0.502 ----- -1.866 -3.028 0.448 RESID 143 (Q): 0.925 -0.230 ----- -1.962 -3.745 0.188 RESID 144 (M): -2.534 -0.189 ----- -2.154 -2.541 -0.487 RESID 145 (M): 0.054 -0.250 ----- -4.343 -3.672 -0.056 RESID 146 (T): -4.286 -0.212 ----- -2.059 -1.859 -0.012 RESID 147 (A): 2.220 -0.321 ----- -1.810 -3.592 0.562 DATA CS_STAT_INFO N RMS: 2.271 ppm Count: 144 Average Difference: -0.119 +/- 2.275 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 151 Average Difference: 0.226 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.590 ppm Count: 143 Average Difference: 2.433 +/- 0.893 ppm DATA CS_STAT_INFO CB RMS: 3.243 ppm Count: 126 Average Difference: 3.037 +/- 1.142 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 144 Average Difference: -0.121 +/- 0.548 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.442 120.442 119.821 0.621 RESID 2 (D): HA 4.453 4.453 4.704 -0.251 RESID 2 (D): CA 51.929 51.929 54.434 -2.505 RESID 2 (D): CB 38.505 38.505 41.636 -3.131 RESID 2 (D): H 8.521 8.521 8.531 -0.010 RESID 3 (Q): N 119.769 119.769 119.648 0.121 RESID 3 (Q): HA 4.218 4.218 4.452 -0.234 RESID 3 (Q): CA 52.686 52.686 55.195 -2.509 RESID 3 (Q): H 8.199 8.199 7.823 0.376 RESID 4 (L): N 120.939 120.939 123.583 -2.644 RESID 4 (L): HA 4.483 4.483 4.502 -0.019 RESID 4 (L): CA 51.584 51.584 54.652 -3.068 RESID 4 (L): CB 40.561 40.561 43.135 -2.574 RESID 4 (L): H 7.510 7.510 8.550 -1.040 RESID 5 (T): N 112.777 112.777 112.415 0.362 RESID 5 (T): HA 4.253 4.253 4.420 -0.167 RESID 5 (T): CA 57.873 57.873 61.622 -3.749 RESID 5 (T): CB 68.203 68.203 70.291 -2.088 RESID 5 (T): H 8.576 8.576 8.302 0.274 RESID 6 (E): N 120.254 120.254 119.872 0.382 RESID 6 (E): HA 3.794 3.794 4.061 -0.267 RESID 6 (E): CA 57.645 57.645 59.629 -1.984 RESID 6 (E): CB 26.286 26.286 29.043 -2.757 RESID 6 (E): H 8.874 8.874 8.897 -0.023 RESID 7 (E): N 119.637 119.637 119.558 0.079 RESID 7 (E): HA 3.896 3.896 4.183 -0.287 RESID 7 (E): CA 57.176 57.176 59.048 -1.873 RESID 7 (E): CB 26.054 26.054 29.352 -3.298 RESID 7 (E): H 8.536 8.536 8.395 0.141 RESID 8 (Q): N 120.086 120.086 119.274 0.812 RESID 8 (Q): HA 3.838 3.838 4.266 -0.428 RESID 8 (Q): CA 56.411 56.411 58.239 -1.828 RESID 8 (Q): CB 26.625 26.625 29.140 -2.514 RESID 8 (Q): H 7.499 7.499 7.808 -0.309 RESID 9 (I): N 120.295 120.295 119.728 0.567 RESID 9 (I): HA 3.667 3.667 3.782 -0.115 RESID 9 (I): CA 64.046 64.046 64.212 -0.166 RESID 9 (I): H 8.405 8.405 8.756 -0.351 RESID 10 (A): N 121.503 121.503 121.160 0.343 RESID 10 (A): HA 3.911 3.911 4.142 -0.231 RESID 10 (A): CA 52.657 52.657 55.147 -2.490 RESID 10 (A): CB 14.975 14.975 18.195 -3.220 RESID 10 (A): H 7.949 7.949 7.603 0.346 RESID 11 (E): N 118.352 118.352 118.834 -0.482 RESID 11 (E): HA 3.838 3.838 4.134 -0.296 RESID 11 (E): CA 56.673 56.673 58.544 -1.871 RESID 11 (E): CB 26.968 26.968 29.574 -2.606 RESID 11 (E): H 7.700 7.700 7.963 -0.263 RESID 12 (F): N 117.277 117.277 120.792 -3.515 RESID 12 (F): HA 4.477 4.477 4.394 0.083 RESID 12 (F): CA 59.655 59.655 62.119 -2.464 RESID 12 (F): CB 35.535 35.535 39.449 -3.914 RESID 12 (F): H 8.211 8.211 7.766 0.445 RESID 13 (K): N 122.928 122.928 119.211 3.717 RESID 13 (K): HA 3.925 3.925 3.984 -0.059 RESID 13 (K): CA 57.154 57.154 59.890 -2.736 RESID 13 (K): CB 26.169 26.169 32.202 -6.033 RESID 13 (K): H 8.925 8.925 7.832 1.093 RESID 14 (E): N 119.706 119.706 118.010 1.696 RESID 14 (E): HA 3.858 3.858 4.210 -0.352 RESID 14 (E): CA 56.336 56.336 59.045 -2.709 RESID 14 (E): CB 26.283 26.283 29.634 -3.351 RESID 14 (E): H 7.824 7.824 7.861 -0.037 RESID 15 (A): N 123.880 123.880 122.559 1.321 RESID 15 (A): HA 3.867 3.867 4.286 -0.419 RESID 15 (A): CA 52.835 52.835 54.413 -1.579 RESID 15 (A): CB 15.203 15.203 18.424 -3.221 RESID 15 (A): H 8.124 8.124 8.118 0.006 RESID 16 (F): N 118.972 118.972 118.600 0.372 RESID 16 (F): HA 3.132 3.132 4.255 -1.123 RESID 16 (F): CA 58.983 58.983 59.962 -0.979 RESID 16 (F): CB 36.449 36.449 39.448 -2.999 RESID 16 (F): H 8.446 8.446 8.274 0.172 RESID 17 (S): N 114.737 114.737 114.513 0.224 RESID 17 (S): HA 3.902 3.902 4.441 -0.539 RESID 17 (S): CA 58.999 58.999 61.183 -2.184 RESID 17 (S): CB 60.436 60.436 63.047 -2.611 RESID 17 (S): H 7.874 7.874 7.720 0.154 RESID 18 (L): N 120.225 120.225 120.106 0.119 RESID 18 (L): HA 3.785 3.785 4.030 -0.245 RESID 18 (L): CA 54.729 54.729 56.964 -2.235 RESID 18 (L): CB 38.162 38.162 41.430 -3.268 RESID 18 (L): H 7.183 7.183 7.418 -0.234 RESID 19 (F): N 112.357 112.357 113.512 -1.155 RESID 19 (F): CA 56.424 56.424 59.330 -2.906 RESID 19 (F): H 6.977 6.977 7.604 -0.627 RESID 20 (D): N 117.274 117.274 119.268 -1.994 RESID 20 (D): HA 4.432 4.432 4.900 -0.468 RESID 20 (D): CA 49.512 49.512 52.594 -3.082 RESID 20 (D): CB 36.677 36.677 40.651 -3.974 RESID 20 (D): H 7.446 7.446 7.621 -0.175 RESID 21 (K): N 124.296 124.296 121.842 2.454 RESID 21 (K): HA 3.838 3.838 4.214 -0.376 RESID 21 (K): CA 55.679 55.679 57.444 -1.765 RESID 21 (K): CB 29.595 29.595 32.127 -2.532 RESID 21 (K): H 7.520 7.520 7.871 -0.351 RESID 22 (D): N 113.761 113.761 117.417 -3.656 RESID 22 (D): HA 4.434 4.434 4.712 -0.278 RESID 22 (D): CA 50.061 50.061 54.956 -4.895 RESID 22 (D): CB 36.563 36.563 41.437 -4.874 RESID 22 (D): H 7.819 7.819 7.956 -0.137 RESID 23 (G): N 108.838 108.838 107.129 1.709 RESID 23 (G): CA 44.305 44.305 45.748 -1.443 RESID 23 (G): H 7.497 7.497 8.103 -0.606 RESID 24 (D): N 120.790 120.790 120.525 0.265 RESID 24 (D): HA 4.350 4.350 4.724 -0.374 RESID 24 (D): CA 50.853 50.853 54.037 -3.184 RESID 24 (D): CB 37.363 37.363 41.783 -4.420 RESID 24 (D): H 8.312 8.312 8.297 0.015 RESID 25 (G): N 112.499 112.499 109.362 3.137 RESID 25 (G): CA 42.420 42.420 45.356 -2.936 RESID 25 (G): H 10.352 10.352 8.988 1.364 RESID 26 (T): N 111.781 111.781 110.099 1.682 RESID 26 (T): HA 5.316 5.316 5.784 -0.468 RESID 26 (T): CA 56.878 56.878 59.686 -2.808 RESID 26 (T): CB 70.031 70.031 72.689 -2.658 RESID 26 (T): H 8.018 8.018 8.251 -0.233 RESID 27 (I): N 126.162 126.162 124.253 1.909 RESID 27 (I): HA 4.658 4.658 4.561 0.097 RESID 27 (I): CA 58.477 58.477 59.998 -1.520 RESID 27 (I): CB 37.572 37.572 39.656 -2.084 RESID 27 (I): H 9.769 9.769 8.477 1.292 RESID 28 (T): N 116.311 116.311 118.470 -2.159 RESID 28 (T): HA 4.669 4.669 5.003 -0.334 RESID 28 (T): CA 56.878 56.878 60.866 -3.988 RESID 28 (T): CB 69.688 69.688 69.881 -0.193 RESID 28 (T): H 8.302 8.302 8.537 -0.235 RESID 29 (T): N 112.465 112.465 113.927 -1.462 RESID 29 (T): HA 3.633 3.633 4.010 -0.377 RESID 29 (T): CA 63.820 63.820 66.233 -2.413 RESID 29 (T): CB 65.160 65.160 68.556 -3.396 RESID 29 (T): H 9.078 9.078 8.603 0.475 RESID 30 (K): N 120.792 120.792 120.520 0.272 RESID 30 (K): HA 3.955 3.955 4.159 -0.204 RESID 30 (K): CA 56.569 56.569 59.050 -2.481 RESID 30 (K): CB 29.595 29.595 32.101 -2.506 RESID 30 (K): H 7.467 7.467 8.384 -0.917 RESID 31 (E): N 121.359 121.359 119.479 1.880 RESID 31 (E): HA 3.906 3.906 4.155 -0.249 RESID 31 (E): CA 56.677 56.677 58.250 -1.573 RESID 31 (E): CB 27.082 27.082 29.646 -2.564 RESID 31 (E): H 7.574 7.574 7.566 0.008 RESID 32 (L): N 120.087 120.087 121.023 -0.936 RESID 32 (L): HA 4.057 4.057 4.297 -0.240 RESID 32 (L): CA 55.572 55.572 57.697 -2.125 RESID 32 (L): CB 39.852 39.852 42.171 -2.319 RESID 32 (L): H 8.712 8.712 7.800 0.912 RESID 33 (G): N 105.634 105.634 104.315 1.319 RESID 33 (G): CA 45.637 45.637 47.192 -1.555 RESID 33 (G): H 8.696 8.696 7.794 0.902 RESID 34 (T): N 117.265 117.265 117.902 -0.637 RESID 34 (T): HA 3.810 3.810 4.073 -0.263 RESID 34 (T): CA 64.259 64.259 66.378 -2.119 RESID 34 (T): CB 66.033 66.033 68.509 -2.476 RESID 34 (T): H 7.785 7.785 7.455 0.330 RESID 35 (V): N 121.498 121.498 120.865 0.633 RESID 35 (V): HA 3.401 3.401 3.846 -0.445 RESID 35 (V): CA 64.308 64.308 65.189 -0.881 RESID 35 (V): CB 28.796 28.796 31.081 -2.285 RESID 35 (V): H 7.268 7.268 7.275 -0.007 RESID 36 (M): N 117.302 117.302 118.366 -1.064 RESID 36 (M): HA 3.842 3.842 4.140 -0.298 RESID 36 (M): CA 56.606 56.606 59.555 -2.949 RESID 36 (M): CB 28.453 28.453 32.393 -3.940 RESID 36 (M): H 8.487 8.487 7.477 1.010 RESID 37 (R): N 118.262 118.262 118.027 0.235 RESID 37 (R): HA 4.657 4.657 4.384 0.273 RESID 37 (R): CA 56.480 56.480 58.851 -2.371 RESID 37 (R): CB 26.740 26.740 30.219 -3.479 RESID 37 (R): H 8.330 8.330 8.346 -0.016 RESID 38 (S): N 117.873 117.873 113.569 4.304 RESID 38 (S): H 7.815 7.815 7.561 0.254 RESID 39 (L): N 117.970 117.970 119.588 -1.618 RESID 39 (L): HA 4.072 4.072 4.425 -0.353 RESID 39 (L): CA 51.438 51.438 55.092 -3.654 RESID 39 (L): CB 38.162 38.162 42.730 -4.568 RESID 39 (L): H 7.326 7.326 7.185 0.141 RESID 40 (G): N 106.755 106.755 106.077 0.678 RESID 40 (G): CA 42.664 42.664 44.875 -2.211 RESID 40 (G): H 7.636 7.636 7.687 -0.051 RESID 41 (Q): N 118.316 118.316 119.291 -0.975 RESID 41 (Q): HA 4.285 4.285 4.580 -0.295 RESID 41 (Q): CA 50.853 50.853 53.948 -3.095 RESID 41 (Q): CB 27.311 27.311 31.889 -4.578 RESID 41 (Q): H 7.827 7.827 8.391 -0.564 RESID 42 (N): N 115.866 115.866 121.359 -5.493 RESID 42 (N): HA 5.013 5.013 4.991 0.022 RESID 42 (N): CA 48.562 48.562 51.685 -3.123 RESID 42 (N): CB 36.318 36.318 39.126 -2.808 RESID 42 (N): H 8.557 8.557 8.542 0.015 RESID 44 (T): N 113.035 113.035 116.713 -3.678 RESID 44 (T): HA 4.296 4.296 4.557 -0.261 RESID 44 (T): CA 57.922 57.922 59.782 -1.860 RESID 44 (T): CB 68.317 68.317 71.784 -3.467 RESID 44 (T): H 8.694 8.694 8.053 0.641 RESID 45 (E): N 120.283 120.283 122.192 -1.909 RESID 45 (E): HA 3.896 3.896 4.096 -0.200 RESID 45 (E): CA 57.356 57.356 59.764 -2.408 RESID 45 (E): CB 25.716 25.716 29.463 -3.747 RESID 45 (E): H 8.687 8.687 8.888 -0.201 RESID 46 (A): N 120.685 120.685 121.523 -0.838 RESID 46 (A): HA 3.870 3.870 4.202 -0.332 RESID 46 (A): CA 52.316 52.316 54.823 -2.507 RESID 46 (A): CB 15.089 15.089 18.243 -3.154 RESID 46 (A): H 8.153 8.153 8.258 -0.105 RESID 47 (E): N 118.546 118.546 118.488 0.058 RESID 47 (E): HA 3.859 3.859 4.191 -0.332 RESID 47 (E): CA 56.508 56.508 58.853 -2.345 RESID 47 (E): CB 26.740 26.740 29.172 -2.432 RESID 47 (E): H 7.554 7.554 8.553 -0.999 RESID 48 (L): N 120.085 120.085 120.389 -0.304 RESID 48 (L): HA 3.940 3.940 4.070 -0.130 RESID 48 (L): CA 55.368 55.368 58.033 -2.665 RESID 48 (L): CB 39.419 39.419 42.037 -2.618 RESID 48 (L): H 8.247 8.247 8.097 0.150 RESID 49 (Q): N 118.119 118.119 116.742 1.377 RESID 49 (Q): HA 3.913 3.913 4.013 -0.100 RESID 49 (Q): CA 56.703 56.703 58.807 -2.104 RESID 49 (Q): CB 26.397 26.397 28.372 -1.976 RESID 49 (Q): H 7.891 7.891 7.718 0.173 RESID 50 (D): N 119.263 119.263 120.880 -1.617 RESID 50 (D): HA 4.179 4.179 4.462 -0.283 RESID 50 (D): CA 54.876 54.876 56.895 -2.019 RESID 50 (D): CB 37.248 37.248 40.979 -3.731 RESID 50 (D): H 7.803 7.803 7.632 0.171 RESID 51 (M): N 120.178 120.178 117.340 2.838 RESID 51 (M): HA 3.966 3.966 4.228 -0.262 RESID 51 (M): CA 57.074 57.074 58.618 -1.544 RESID 51 (M): CB 29.975 29.975 33.298 -3.324 RESID 51 (M): H 7.831 7.831 7.426 0.405 RESID 52 (I): N 116.856 116.856 120.078 -3.222 RESID 52 (I): HA 3.348 3.348 3.704 -0.356 RESID 52 (I): CA 61.675 61.675 64.122 -2.447 RESID 52 (I): CB 33.822 33.822 37.470 -3.648 RESID 52 (I): H 7.703 7.703 7.602 0.101 RESID 53 (N): N 117.417 117.417 114.572 2.845 RESID 53 (N): HA 4.253 4.253 4.470 -0.217 RESID 53 (N): CA 53.041 53.041 55.608 -2.567 RESID 53 (N): CB 35.078 35.078 38.301 -3.223 RESID 53 (N): H 8.187 8.187 7.910 0.277 RESID 54 (E): N 116.996 116.996 118.646 -1.650 RESID 54 (E): HA 3.859 3.859 4.228 -0.369 RESID 54 (E): CA 55.874 55.874 58.304 -2.430 RESID 54 (E): CB 26.397 26.397 30.326 -3.929 RESID 54 (E): H 7.391 7.391 7.554 -0.163 RESID 55 (V): N 114.596 114.596 116.448 -1.852 RESID 55 (V): HA 3.987 3.987 4.194 -0.207 RESID 55 (V): CA 58.945 58.945 62.787 -3.842 RESID 55 (V): CB 30.738 30.738 32.983 -2.245 RESID 55 (V): H 7.151 7.151 7.593 -0.442 RESID 56 (D): N 119.670 119.670 122.618 -2.948 RESID 56 (D): HA 4.317 4.317 4.436 -0.119 RESID 56 (D): CA 51.356 51.356 55.501 -4.145 RESID 56 (D): CB 37.591 37.591 41.283 -3.692 RESID 56 (D): H 7.913 7.913 8.306 -0.393 RESID 57 (A): N 131.491 131.491 129.339 2.152 RESID 57 (A): HA 4.101 4.101 4.198 -0.097 RESID 57 (A): CA 51.183 51.183 53.871 -2.688 RESID 57 (A): H 8.126 8.126 8.816 -0.690 RESID 58 (D): N 114.255 114.255 117.874 -3.619 RESID 58 (D): HA 4.434 4.434 4.647 -0.213 RESID 58 (D): CA 49.960 49.960 54.707 -4.747 RESID 58 (D): CB 36.563 36.563 41.416 -4.853 RESID 58 (D): H 8.130 8.130 8.243 -0.113 RESID 59 (G): N 108.987 108.987 106.979 2.008 RESID 59 (G): CA 44.296 44.296 45.259 -0.963 RESID 59 (G): H 7.504 7.504 8.438 -0.934 RESID 60 (N): N 118.770 118.770 119.734 -0.964 RESID 60 (N): HA 4.429 4.429 4.888 -0.459 RESID 60 (N): CA 49.859 49.859 51.701 -1.842 RESID 60 (N): CB 34.507 34.507 39.760 -5.253 RESID 60 (N): H 8.095 8.095 8.611 -0.516 RESID 61 (G): N 112.773 112.773 108.859 3.914 RESID 61 (G): CA 42.712 42.712 45.462 -2.750 RESID 61 (G): H 10.280 10.280 8.813 1.467 RESID 62 (T): N 108.117 108.117 111.083 -2.966 RESID 62 (T): HA 4.672 4.672 5.065 -0.393 RESID 62 (T): CA 56.878 56.878 60.010 -3.132 RESID 62 (T): CB 69.688 69.688 71.744 -2.056 RESID 62 (T): H 7.475 7.475 7.760 -0.285 RESID 63 (I): N 122.642 122.642 122.915 -0.273 RESID 63 (I): HA 4.796 4.796 4.402 0.394 RESID 63 (I): CA 57.812 57.812 59.965 -2.154 RESID 63 (I): CB 37.363 37.363 41.657 -4.295 RESID 63 (I): H 8.449 8.449 8.249 0.200 RESID 64 (D): N 128.633 128.633 125.641 2.992 RESID 64 (D): HA 5.316 5.316 5.320 -0.004 RESID 64 (D): CA 49.280 49.280 52.996 -3.716 RESID 64 (D): CB 39.761 39.761 43.826 -4.065 RESID 64 (D): H 9.011 9.011 8.449 0.562 RESID 65 (F): N 118.892 118.892 116.871 2.021 RESID 65 (F): HA 3.767 3.767 4.353 -0.586 RESID 65 (F): CA 60.213 60.213 60.878 -0.665 RESID 65 (F): H 8.766 8.766 8.210 0.556 RESID 67 (E): N 118.675 118.675 116.011 2.664 RESID 67 (E): HA 3.837 3.837 4.274 -0.437 RESID 67 (E): CA 56.605 56.605 57.352 -0.747 RESID 67 (E): CB 26.397 26.397 28.783 -2.386 RESID 67 (E): H 7.487 7.487 8.714 -1.227 RESID 68 (F): N 123.182 123.182 120.774 2.408 RESID 68 (F): HA 3.668 3.668 4.377 -0.709 RESID 68 (F): CA 58.429 58.429 61.275 -2.846 RESID 68 (F): CB 37.591 37.591 39.576 -1.985 RESID 68 (F): H 8.066 8.066 7.439 0.627 RESID 69 (L): N 119.530 119.530 117.797 1.733 RESID 69 (L): HA 3.955 3.955 3.985 -0.030 RESID 69 (L): CA 54.774 54.774 56.917 -2.143 RESID 69 (L): CB 39.419 39.419 41.207 -1.788 RESID 69 (L): H 8.672 8.672 7.801 0.871 RESID 70 (T): N 113.765 113.765 114.772 -1.007 RESID 70 (T): HA 3.806 3.806 3.979 -0.173 RESID 70 (T): CA 63.861 63.861 66.664 -2.803 RESID 70 (T): CB 66.147 66.147 68.451 -2.304 RESID 70 (T): H 7.909 7.909 7.790 0.119 RESID 71 (M): N 119.518 119.518 119.398 0.120 RESID 71 (M): HA 3.881 3.881 4.238 -0.357 RESID 71 (M): CA 56.106 56.106 58.330 -2.224 RESID 71 (M): CB 29.595 29.595 32.674 -3.079 RESID 71 (M): H 7.120 7.120 7.465 -0.345 RESID 72 (M): N 116.280 116.280 118.841 -2.561 RESID 72 (M): HA 3.817 3.817 4.264 -0.447 RESID 72 (M): CA 55.111 55.111 57.467 -2.356 RESID 72 (M): CB 27.892 27.892 32.508 -4.616 RESID 72 (M): H 7.737 7.737 7.650 0.087 RESID 73 (A): N 119.984 119.984 118.628 1.356 RESID 73 (A): HA 3.838 3.838 4.144 -0.306 RESID 73 (A): CA 51.812 51.812 53.779 -1.967 RESID 73 (A): CB 15.203 15.203 18.361 -3.159 RESID 73 (A): H 8.322 8.322 7.537 0.785 RESID 74 (R): N 116.354 116.354 118.727 -2.373 RESID 74 (R): HA 3.838 3.838 4.172 -0.334 RESID 74 (R): CA 55.957 55.957 58.755 -2.798 RESID 74 (R): CB 25.255 25.255 30.430 -5.175 RESID 74 (R): H 7.264 7.264 7.740 -0.476 RESID 75 (K): N 120.084 120.084 118.742 1.342 RESID 75 (K): HA 3.948 3.948 4.206 -0.258 RESID 75 (K): CA 54.859 54.859 57.724 -2.865 RESID 75 (K): CB 28.681 28.681 32.067 -3.386 RESID 75 (K): H 7.756 7.756 7.814 -0.058 RESID 76 (M): N 117.139 117.139 118.458 -1.319 RESID 76 (M): HA 4.168 4.168 4.374 -0.206 RESID 76 (M): CA 54.704 54.704 56.895 -2.191 RESID 76 (M): CB 30.052 30.052 32.687 -2.635 RESID 76 (M): H 7.985 7.985 7.783 0.202 RESID 77 (K): N 116.614 116.614 115.998 0.616 RESID 77 (K): HA 4.221 4.221 4.465 -0.244 RESID 77 (K): CA 53.184 53.184 56.344 -3.160 RESID 77 (K): CB 26.283 26.283 32.244 -5.961 RESID 77 (K): H 7.275 7.275 7.440 -0.165 RESID 78 (D): N 123.187 123.187 120.408 2.779 RESID 78 (D): HA 4.451 4.451 4.755 -0.304 RESID 78 (D): CA 51.732 51.732 54.528 -2.796 RESID 78 (D): CB 38.391 38.391 42.045 -3.655 RESID 78 (D): H 8.181 8.181 7.790 0.391 RESID 79 (T): N 114.325 114.325 111.237 3.088 RESID 79 (T): HA 4.034 4.034 3.906 0.128 RESID 79 (T): CA 61.322 61.322 64.418 -3.096 RESID 79 (T): CB 66.147 66.147 67.011 -0.864 RESID 79 (T): H 8.377 8.377 8.317 0.060 RESID 80 (D): N 120.844 120.844 119.982 0.862 RESID 80 (D): HA 4.305 4.305 4.743 -0.438 RESID 80 (D): CA 51.672 51.672 53.809 -2.137 RESID 80 (D): CB 37.591 37.591 40.927 -3.336 RESID 80 (D): H 8.223 8.223 8.549 -0.326 RESID 81 (S): N 115.729 115.729 115.126 0.603 RESID 81 (S): HA 3.911 3.911 4.639 -0.728 RESID 81 (S): CA 57.939 57.939 60.096 -2.156 RESID 81 (S): CB 60.664 60.664 63.260 -2.596 RESID 81 (S): H 7.785 7.785 8.330 -0.545 RESID 82 (E): N 121.960 121.960 122.709 -0.749 RESID 82 (E): HA 3.896 3.896 4.149 -0.253 RESID 82 (E): CA 56.829 56.829 58.682 -1.853 RESID 82 (E): CB 26.625 26.625 29.380 -2.755 RESID 82 (E): H 8.208 8.208 8.515 -0.307 RESID 83 (E): N 118.040 118.040 117.351 0.689 RESID 83 (E): HA 3.838 3.838 4.181 -0.343 RESID 83 (E): CA 55.945 55.945 58.679 -2.735 RESID 83 (E): CB 26.832 26.832 29.235 -2.403 RESID 83 (E): H 7.898 7.898 7.818 0.080 RESID 84 (E): N 118.825 118.825 119.899 -1.074 RESID 84 (E): CA 54.758 54.758 59.063 -4.305 RESID 84 (E): CB 30.852 30.852 29.862 0.990 RESID 84 (E): H 8.154 8.154 7.695 0.459 RESID 85 (I): N 119.310 119.310 119.535 -0.225 RESID 85 (I): HA 3.767 3.767 3.844 -0.077 RESID 85 (I): CA 59.858 59.858 64.412 -4.554 RESID 85 (I): CB 35.649 35.649 37.703 -2.054 RESID 85 (I): H 7.793 7.793 7.461 0.332 RESID 86 (R): N 120.640 120.640 119.919 0.721 RESID 86 (R): HA 3.925 3.925 4.098 -0.173 RESID 86 (R): CA 57.265 57.265 59.824 -2.559 RESID 86 (R): CB 26.854 26.854 29.458 -2.604 RESID 86 (R): H 8.177 8.177 7.894 0.283 RESID 87 (E): N 119.448 119.448 119.315 0.133 RESID 87 (E): HA 3.852 3.852 4.230 -0.378 RESID 87 (E): CA 56.643 56.643 58.699 -2.056 RESID 87 (E): CB 26.054 26.054 29.366 -3.312 RESID 87 (E): H 7.828 7.828 7.756 0.072 RESID 88 (A): N 122.592 122.592 122.501 0.091 RESID 88 (A): HA 4.028 4.028 4.380 -0.352 RESID 88 (A): CA 52.596 52.596 54.709 -2.113 RESID 88 (A): CB 14.632 14.632 18.701 -4.069 RESID 88 (A): H 8.283 8.283 7.495 0.788 RESID 89 (F): N 119.245 119.245 119.680 -0.435 RESID 89 (F): HA 3.114 3.114 3.889 -0.775 RESID 89 (F): CA 59.545 59.545 61.037 -1.492 RESID 89 (F): CB 36.335 36.335 39.614 -3.279 RESID 89 (F): H 8.423 8.423 8.557 -0.134 RESID 90 (R): N 117.455 117.455 118.397 -0.942 RESID 90 (R): HA 3.849 3.849 4.312 -0.463 RESID 90 (R): CA 56.313 56.313 58.299 -1.986 RESID 90 (R): CB 27.197 27.197 28.933 -1.736 RESID 90 (R): H 7.840 7.840 7.738 0.102 RESID 91 (V): N 118.698 118.698 118.571 0.127 RESID 91 (V): HA 3.252 3.252 3.850 -0.598 RESID 91 (V): CA 63.333 63.333 65.308 -1.976 RESID 91 (V): CB 28.110 28.110 31.648 -3.538 RESID 91 (V): H 7.262 7.262 7.396 -0.134 RESID 92 (F): N 112.495 112.495 118.097 -5.602 RESID 92 (F): HA 3.934 3.934 4.312 -0.378 RESID 92 (F): CA 57.181 57.181 60.548 -3.367 RESID 92 (F): CB 39.419 39.419 40.253 -0.834 RESID 92 (F): H 6.693 6.693 7.451 -0.758 RESID 93 (D): N 117.214 117.214 117.488 -0.274 RESID 93 (D): HA 4.434 4.434 4.740 -0.306 RESID 93 (D): CA 49.781 49.781 52.998 -3.217 RESID 93 (D): CB 36.449 36.449 39.561 -3.112 RESID 93 (D): H 7.954 7.954 8.190 -0.236 RESID 94 (K): N 125.565 125.565 124.072 1.493 RESID 94 (K): HA 3.779 3.779 4.251 -0.472 RESID 94 (K): CA 55.679 55.679 58.586 -2.907 RESID 94 (K): CB 29.595 29.595 32.486 -2.891 RESID 94 (K): H 7.671 7.671 8.181 -0.510 RESID 95 (D): N 114.041 114.041 117.903 -3.862 RESID 95 (D): HA 4.408 4.408 4.694 -0.286 RESID 95 (D): CA 50.213 50.213 53.892 -3.679 RESID 95 (D): CB 36.563 36.563 41.172 -4.609 RESID 95 (D): H 7.944 7.944 7.863 0.081 RESID 96 (G): N 108.849 108.849 107.774 1.075 RESID 96 (G): CA 44.199 44.199 45.757 -1.558 RESID 96 (G): H 7.529 7.529 8.015 -0.486 RESID 97 (N): N 119.410 119.410 119.209 0.201 RESID 97 (N): HA 4.424 4.424 4.520 -0.096 RESID 97 (N): CA 49.683 49.683 53.494 -3.811 RESID 97 (N): CB 36.563 36.563 38.384 -1.821 RESID 97 (N): H 8.234 8.234 8.427 -0.193 RESID 98 (G): N 112.073 112.073 106.397 5.676 RESID 98 (G): CA 42.176 42.176 45.553 -3.377 RESID 98 (G): H 10.298 10.298 8.452 1.846 RESID 99 (Y): N 116.011 116.011 115.878 0.133 RESID 99 (Y): HA 4.818 4.818 5.172 -0.354 RESID 99 (Y): CA 53.681 53.681 54.637 -0.956 RESID 99 (Y): CB 39.875 39.875 39.848 0.027 RESID 99 (Y): H 7.497 7.497 7.080 0.417 RESID 100 (I): N 126.793 126.793 121.378 5.415 RESID 100 (I): HA 4.423 4.423 4.302 0.121 RESID 100 (I): CA 58.629 58.629 60.485 -1.856 RESID 100 (I): CB 35.748 35.748 39.238 -3.490 RESID 100 (I): H 9.833 9.833 8.523 1.310 RESID 101 (S): N 123.825 123.825 123.939 -0.114 RESID 101 (S): HA 4.657 4.657 4.694 -0.037 RESID 101 (S): CA 53.060 53.060 58.123 -5.063 RESID 101 (S): CB 64.091 64.091 64.163 -0.072 RESID 101 (S): H 8.870 8.870 8.921 -0.051 RESID 102 (A): N 122.909 122.909 126.990 -4.081 RESID 102 (A): HA 3.764 3.764 4.040 -0.276 RESID 102 (A): CA 53.050 53.050 55.160 -2.110 RESID 102 (A): CB 14.975 14.975 18.419 -3.444 RESID 102 (A): H 9.209 9.209 9.023 0.186 RESID 103 (A): N 118.692 118.692 119.854 -1.162 RESID 103 (A): HA 3.874 3.874 3.946 -0.072 RESID 103 (A): CA 52.485 52.485 54.964 -2.479 RESID 103 (A): CB 15.203 15.203 18.147 -2.944 RESID 103 (A): H 8.146 8.146 8.465 -0.319 RESID 104 (E): N 120.098 120.098 118.943 1.155 RESID 104 (E): HA 3.863 3.863 4.320 -0.457 RESID 104 (E): CA 56.575 56.575 58.941 -2.366 RESID 104 (E): CB 25.369 25.369 29.565 -4.196 RESID 104 (E): H 7.832 7.832 8.078 -0.246 RESID 105 (L): N 121.466 121.466 120.690 0.776 RESID 105 (L): HA 4.116 4.116 3.972 0.144 RESID 105 (L): CA 55.696 55.696 57.848 -2.152 RESID 105 (L): CB 38.962 38.962 41.955 -2.993 RESID 105 (L): H 8.300 8.300 7.607 0.693 RESID 106 (R): N 118.978 118.978 118.651 0.327 RESID 106 (R): HA 3.852 3.852 3.869 -0.017 RESID 106 (R): CA 57.434 57.434 59.983 -2.549 RESID 106 (R): CB 27.084 27.084 29.931 -2.848 RESID 106 (R): H 8.882 8.882 7.891 0.991 RESID 107 (H): N 118.543 118.543 118.098 0.445 RESID 107 (H): HA 4.200 4.200 4.275 -0.075 RESID 107 (H): CA 56.825 56.825 59.810 -2.985 RESID 107 (H): CB 26.740 26.740 29.485 -2.745 RESID 107 (H): H 7.991 7.991 7.607 0.384 RESID 108 (V): N 118.687 118.687 118.352 0.335 RESID 108 (V): HA 3.092 3.092 3.757 -0.665 RESID 108 (V): CA 64.210 64.210 66.016 -1.806 RESID 108 (V): CB 28.910 28.910 31.584 -2.674 RESID 108 (V): H 7.425 7.425 7.422 0.003 RESID 109 (M): N 115.725 115.725 117.270 -1.545 RESID 109 (M): HA 3.944 3.944 4.302 -0.358 RESID 109 (M): CA 55.212 55.212 57.503 -2.291 RESID 109 (M): CB 27.425 27.425 32.169 -4.744 RESID 109 (M): H 7.972 7.972 7.513 0.459 RESID 110 (T): N 116.999 116.999 114.725 2.274 RESID 110 (T): HA 3.852 3.852 4.473 -0.621 RESID 110 (T): CA 63.918 63.918 64.743 -0.825 RESID 110 (T): CB 65.844 65.844 68.556 -2.712 RESID 110 (T): H 8.691 8.691 8.559 0.132 RESID 111 (N): N 123.893 123.893 120.554 3.339 RESID 111 (N): HA 4.241 4.241 4.590 -0.349 RESID 111 (N): CA 52.949 52.949 55.168 -2.219 RESID 111 (N): CB 34.964 34.964 38.586 -3.622 RESID 111 (N): H 7.911 7.911 7.969 -0.058 RESID 112 (L): N 119.244 119.244 118.524 0.720 RESID 112 (L): HA 4.072 4.072 4.188 -0.116 RESID 112 (L): CA 52.901 52.901 54.710 -1.809 RESID 112 (L): CB 39.533 39.533 42.417 -2.884 RESID 112 (L): H 7.618 7.618 7.366 0.252 RESID 113 (G): N 107.263 107.263 106.382 0.881 RESID 113 (G): CA 42.437 42.437 44.842 -2.405 RESID 113 (G): H 7.743 7.743 7.437 0.306 RESID 114 (E): N 120.073 120.073 119.375 0.698 RESID 114 (E): HA 4.290 4.290 4.560 -0.270 RESID 114 (E): CA 51.526 51.526 54.907 -3.381 RESID 114 (E): CB 27.539 27.539 32.351 -4.812 RESID 114 (E): H 7.857 7.857 7.810 0.047 RESID 115 (K): N 124.142 124.142 124.323 -0.181 RESID 115 (K): HA 4.220 4.220 4.804 -0.584 RESID 115 (K): CA 52.894 52.894 55.780 -2.886 RESID 115 (K): CB 29.481 29.481 33.321 -3.840 RESID 115 (K): H 8.377 8.377 8.582 -0.205 RESID 116 (L): N 125.240 125.240 125.165 0.075 RESID 116 (L): HA 4.472 4.472 4.669 -0.197 RESID 116 (L): CA 51.438 51.438 53.623 -2.185 RESID 116 (L): CB 40.675 40.675 45.167 -4.492 RESID 116 (L): H 8.002 8.002 8.569 -0.567 RESID 117 (T): N 113.520 113.520 113.250 0.270 RESID 117 (T): CA 57.922 57.922 60.434 -2.512 RESID 117 (T): CB 68.352 68.352 70.523 -2.171 RESID 117 (T): H 8.927 8.927 8.427 0.500 RESID 118 (D): N 120.859 120.859 121.910 -1.051 RESID 118 (D): HA 4.043 4.043 4.443 -0.400 RESID 118 (D): CA 55.165 55.165 57.264 -2.099 RESID 118 (D): CB 36.774 36.774 40.870 -4.096 RESID 118 (D): H 8.754 8.754 8.760 -0.006 RESID 119 (E): N 119.112 119.112 118.134 0.978 RESID 119 (E): HA 3.927 3.927 4.039 -0.112 RESID 119 (E): CA 57.190 57.190 58.891 -1.701 RESID 119 (E): CB 26.283 26.283 29.491 -3.208 RESID 119 (E): H 8.507 8.507 8.632 -0.125 RESID 120 (E): N 120.059 120.059 118.020 2.039 RESID 120 (E): HA 3.858 3.858 4.326 -0.468 RESID 120 (E): CA 56.459 56.459 58.283 -1.824 RESID 120 (E): CB 27.517 27.517 29.813 -2.296 RESID 120 (E): H 7.809 7.809 7.914 -0.105 RESID 121 (V): N 120.512 120.512 120.747 -0.235 RESID 121 (V): HA 3.472 3.472 3.674 -0.202 RESID 121 (V): CA 64.082 64.082 66.182 -2.100 RESID 121 (V): CB 28.567 28.567 30.880 -2.313 RESID 121 (V): H 7.898 7.898 7.391 0.507 RESID 122 (D): N 119.857 119.857 119.370 0.487 RESID 122 (D): HA 4.168 4.168 4.327 -0.159 RESID 122 (D): CA 54.906 54.906 57.649 -2.743 RESID 122 (D): CB 37.477 37.477 40.755 -3.278 RESID 122 (D): H 7.897 7.897 7.827 0.070 RESID 123 (E): N 119.630 119.630 118.605 1.025 RESID 123 (E): HA 3.838 3.838 4.143 -0.305 RESID 123 (E): CA 57.077 57.077 58.593 -1.516 RESID 123 (E): CB 26.169 26.169 29.436 -3.267 RESID 123 (E): H 7.963 7.963 7.639 0.324 RESID 124 (M): N 119.144 119.144 116.652 2.492 RESID 124 (M): HA 3.859 3.859 4.311 -0.452 RESID 124 (M): CA 56.508 56.508 55.858 0.650 RESID 124 (M): CB 29.253 29.253 32.599 -3.346 RESID 124 (M): H 7.631 7.631 7.768 -0.137 RESID 125 (I): N 117.557 117.557 119.045 -1.488 RESID 125 (I): HA 3.284 3.284 3.989 -0.705 RESID 125 (I): CA 61.139 61.139 64.125 -2.986 RESID 125 (I): CB 34.050 34.050 37.525 -3.475 RESID 125 (I): H 7.669 7.669 7.557 0.112 RESID 126 (R): N 118.414 118.414 120.063 -1.649 RESID 126 (R): HA 3.858 3.858 4.181 -0.323 RESID 126 (R): CA 56.802 56.802 58.269 -1.467 RESID 126 (R): CB 27.425 27.425 29.360 -1.935 RESID 126 (R): H 7.952 7.952 7.532 0.420 RESID 127 (E): N 116.143 116.143 117.504 -1.361 RESID 127 (E): HA 3.858 3.858 4.262 -0.404 RESID 127 (E): CA 56.215 56.215 58.025 -1.810 RESID 127 (E): CB 27.197 27.197 29.840 -2.643 RESID 127 (E): H 7.294 7.294 8.164 -0.870 RESID 128 (A): N 116.994 116.994 120.043 -3.049 RESID 128 (A): HA 4.453 4.453 4.524 -0.071 RESID 128 (A): CA 48.172 48.172 51.720 -3.548 RESID 128 (A): CB 19.772 19.772 20.889 -1.117 RESID 128 (A): H 7.110 7.110 7.074 0.036 RESID 129 (D): N 117.846 117.846 120.916 -3.070 RESID 129 (D): HA 4.442 4.442 5.176 -0.734 RESID 129 (D): CA 51.633 51.633 54.655 -3.022 RESID 129 (D): CB 38.505 38.505 41.032 -2.527 RESID 129 (D): H 7.508 7.508 8.553 -1.045 RESID 130 (I): N 128.118 128.118 119.963 8.155 RESID 130 (I): HA 3.750 3.750 4.058 -0.308 RESID 130 (I): CA 60.583 60.583 63.765 -3.182 RESID 130 (I): CB 35.763 35.763 38.287 -2.524 RESID 130 (I): H 8.168 8.168 7.928 0.240 RESID 131 (D): N 116.572 116.572 120.161 -3.589 RESID 131 (D): HA 4.296 4.296 4.629 -0.333 RESID 131 (D): CA 51.122 51.122 53.309 -2.187 RESID 131 (D): CB 37.477 37.477 41.152 -3.675 RESID 131 (D): H 8.136 8.136 8.269 -0.133 RESID 132 (G): N 108.411 108.411 109.070 -0.659 RESID 132 (G): CA 44.507 44.507 45.939 -1.432 RESID 132 (G): H 7.460 7.460 8.184 -0.724 RESID 133 (D): N 120.424 120.424 119.921 0.503 RESID 133 (D): HA 4.296 4.296 4.528 -0.232 RESID 133 (D): CA 50.853 50.853 54.406 -3.553 RESID 133 (D): H 8.177 8.177 8.231 -0.054 RESID 134 (G): N 112.396 112.396 107.090 5.306 RESID 134 (G): CA 43.053 43.053 45.368 -2.316 RESID 134 (G): H 10.043 10.043 7.846 2.197 RESID 135 (Q): N 115.588 115.588 117.851 -2.263 RESID 135 (Q): HA 4.804 4.804 5.232 -0.428 RESID 135 (Q): CA 50.415 50.415 53.945 -3.530 RESID 135 (Q): CB 30.281 30.281 33.470 -3.189 RESID 135 (Q): H 7.866 7.866 7.492 0.374 RESID 136 (V): N 124.910 124.910 121.050 3.860 RESID 136 (V): HA 4.999 4.999 4.550 0.449 RESID 136 (V): CA 58.707 58.707 60.902 -2.195 RESID 136 (V): CB 31.080 31.080 32.360 -1.280 RESID 136 (V): H 8.856 8.856 8.801 0.055 RESID 137 (N): N 129.009 129.009 124.015 4.994 RESID 137 (N): HA 5.173 5.173 5.186 -0.013 RESID 137 (N): CA 48.083 48.083 51.829 -3.746 RESID 137 (N): CB 35.634 35.634 40.364 -4.730 RESID 137 (N): H 9.390 9.390 8.453 0.937 RESID 138 (Y): N 118.471 118.471 121.148 -2.677 RESID 138 (Y): HA 4.478 4.478 4.189 0.289 RESID 138 (Y): CA 59.799 59.799 63.196 -3.397 RESID 138 (Y): CB 35.535 35.535 38.613 -3.078 RESID 138 (Y): H 8.075 8.075 9.174 -1.099 RESID 139 (E): N 118.535 118.535 118.358 0.177 RESID 139 (E): HA 3.838 3.838 4.108 -0.270 RESID 139 (E): CA 57.532 57.532 60.071 -2.539 RESID 139 (E): CB 25.940 25.940 28.664 -2.724 RESID 139 (E): H 7.925 7.925 8.780 -0.855 RESID 140 (E): N 119.583 119.583 119.250 0.333 RESID 140 (E): HA 3.849 3.849 4.179 -0.330 RESID 140 (E): CA 56.082 56.082 58.814 -2.732 RESID 140 (E): CB 26.511 26.511 29.554 -3.043 RESID 140 (E): H 8.664 8.664 8.661 0.003 RESID 141 (F): N 123.810 123.810 120.713 3.097 RESID 141 (F): HA 3.721 3.721 4.092 -0.371 RESID 141 (F): CA 59.092 59.092 61.555 -2.463 RESID 141 (F): CB 37.705 37.705 39.386 -1.681 RESID 141 (F): H 8.395 8.395 8.186 0.209 RESID 142 (V): N 118.551 118.551 117.844 0.707 RESID 142 (V): HA 3.092 3.092 3.503 -0.411 RESID 142 (V): CA 64.182 64.182 66.147 -1.965 RESID 142 (V): CB 28.796 28.796 31.841 -3.045 RESID 142 (V): H 8.484 8.484 8.572 -0.088 RESID 143 (Q): N 119.672 119.672 117.499 2.173 RESID 143 (Q): HA 3.838 3.838 4.026 -0.188 RESID 143 (Q): CA 56.273 56.273 58.065 -1.792 RESID 143 (Q): CB 24.912 24.912 28.590 -3.678 RESID 143 (Q): H 7.803 7.803 7.631 0.172 RESID 144 (M): N 116.710 116.710 117.269 -0.559 RESID 144 (M): HA 3.943 3.943 4.106 -0.163 RESID 144 (M): CA 55.387 55.387 57.951 -2.564 RESID 144 (M): CB 29.709 29.709 32.303 -2.594 RESID 144 (M): H 7.322 7.322 7.353 -0.031 RESID 145 (M): N 114.879 114.879 114.754 0.125 RESID 145 (M): HA 4.062 4.062 4.413 -0.351 RESID 145 (M): CA 53.291 53.291 56.335 -3.044 RESID 145 (M): CB 29.253 29.253 32.789 -3.536 RESID 145 (M): H 7.467 7.467 7.666 -0.199 RESID 146 (T): N 108.698 108.698 108.959 -0.261 RESID 146 (T): HA 4.136 4.136 4.393 -0.257 RESID 146 (T): CA 59.201 59.201 62.099 -2.898 RESID 146 (T): CB 67.404 67.404 69.589 -2.185 RESID 146 (T): H 7.551 7.551 7.489 0.062 RESID 147 (A): N 126.669 126.669 125.717 0.952 RESID 147 (A): HA 4.145 4.145 4.456 -0.311 RESID 147 (A): CA 50.073 50.073 51.629 -1.556 RESID 147 (A): CB 16.345 16.345 20.404 -4.059 RESID 147 (A): H 7.596 7.596 7.379 0.217 N HA C CA CB H RESID 3 (Q): 0.121 -0.234 ----- -2.509 ----- 0.376 RESID 4 (L): -2.644 -0.019 ----- -3.068 -2.574 -1.040 RESID 5 (T): 0.362 -0.167 ----- -3.749 -2.088 0.274 RESID 6 (E): 0.382 -0.267 ----- -1.984 -2.757 -0.023 RESID 7 (E): 0.079 -0.287 ----- -1.873 -3.298 0.141 RESID 8 (Q): 0.812 -0.428 ----- -1.828 -2.514 -0.309 RESID 9 (I): 0.567 -0.115 ----- -0.166 ----- -0.351 RESID 10 (A): 0.343 -0.231 ----- -2.490 -3.220 0.346 RESID 11 (E): -0.482 -0.296 ----- -1.871 -2.606 -0.263 RESID 12 (F): -3.515 0.083 ----- -2.464 -3.914 0.445 RESID 13 (K): 3.717 -0.059 ----- -2.736 -6.033 1.093 RESID 14 (E): 1.696 -0.352 ----- -2.709 -3.351 -0.037 RESID 15 (A): 1.321 -0.419 ----- -1.579 -3.221 0.006 RESID 16 (F): 0.372 -1.123 ----- -0.979 -2.999 0.172 RESID 17 (S): 0.224 -0.539 ----- -2.184 -2.611 0.154 RESID 18 (L): 0.119 -0.245 ----- -2.235 -3.268 -0.234 RESID 19 (F): -1.155 ----- ----- -2.906 ----- -0.627 RESID 20 (D): -1.994 -0.468 ----- -3.082 -3.974 -0.175 RESID 21 (K): 2.454 -0.376 ----- -1.765 -2.532 -0.351 RESID 22 (D): -3.656 -0.278 ----- -4.895 -4.874 -0.137 RESID 23 (G): 1.709 ----- ----- -1.443 ----- -0.606 RESID 24 (D): 0.265 -0.374 ----- -3.184 -4.420 0.015 RESID 25 (G): 3.137 ----- ----- -2.936 ----- 1.364 RESID 26 (T): 1.682 -0.468 ----- -2.808 -2.658 -0.233 RESID 27 (I): 1.909 0.097 ----- -1.520 -2.084 1.292 RESID 28 (T): -2.159 -0.334 ----- -3.988 -0.193 -0.235 RESID 29 (T): -1.462 -0.377 ----- -2.413 -3.396 0.475 RESID 30 (K): 0.272 -0.204 ----- -2.481 -2.506 -0.917 RESID 31 (E): 1.880 -0.249 ----- -1.573 -2.564 0.008 RESID 32 (L): -0.936 -0.240 ----- -2.125 -2.319 0.912 RESID 33 (G): 1.319 ----- ----- -1.555 ----- 0.902 RESID 34 (T): -0.637 -0.263 ----- -2.119 -2.476 0.330 RESID 35 (V): 0.633 -0.445 ----- -0.881 -2.285 -0.007 RESID 36 (M): -1.064 -0.298 ----- -2.949 -3.940 1.010 RESID 37 (R): 0.235 0.273 ----- -2.371 -3.479 -0.016 RESID 38 (S): 4.304 ----- ----- ----- ----- 0.254 RESID 39 (L): -1.618 -0.353 ----- -3.654 -4.568 0.141 RESID 40 (G): 0.678 ----- ----- -2.211 ----- -0.051 RESID 41 (Q): -0.975 -0.295 ----- -3.095 -4.578 -0.564 RESID 42 (N): -5.493 0.022 ----- -3.123 -2.808 0.015 RESID 44 (T): -3.678 -0.261 ----- -1.860 -3.467 0.641 RESID 45 (E): -1.909 -0.200 ----- -2.408 -3.747 -0.201 RESID 46 (A): -0.838 -0.332 ----- -2.507 -3.154 -0.105 RESID 47 (E): 0.058 -0.332 ----- -2.345 -2.432 -0.999 RESID 48 (L): -0.304 -0.130 ----- -2.665 -2.618 0.150 RESID 49 (Q): 1.377 -0.100 ----- -2.104 -1.976 0.173 RESID 50 (D): -1.617 -0.283 ----- -2.019 -3.731 0.171 RESID 51 (M): 2.838 -0.262 ----- -1.544 -3.324 0.405 RESID 52 (I): -3.222 -0.356 ----- -2.447 -3.648 0.101 RESID 53 (N): 2.845 -0.217 ----- -2.567 -3.223 0.277 RESID 54 (E): -1.650 -0.369 ----- -2.430 -3.929 -0.163 RESID 55 (V): -1.852 -0.207 ----- -3.842 -2.245 -0.442 RESID 56 (D): -2.948 -0.119 ----- -4.145 -3.692 -0.393 RESID 57 (A): 2.152 -0.097 ----- -2.688 ----- -0.690 RESID 58 (D): -3.619 -0.213 ----- -4.747 -4.853 -0.113 RESID 59 (G): 2.008 ----- ----- -0.963 ----- -0.934 RESID 60 (N): -0.964 -0.459 ----- -1.842 -5.253 -0.516 RESID 61 (G): 3.914 ----- ----- -2.750 ----- 1.467 RESID 62 (T): -2.966 -0.393 ----- -3.132 -2.056 -0.285 RESID 63 (I): -0.273 0.394 ----- -2.154 -4.295 0.200 RESID 64 (D): 2.992 -0.004 ----- -3.716 -4.065 0.562 RESID 65 (F): 2.021 -0.586 ----- -0.665 ----- 0.556 RESID 67 (E): 2.664 -0.437 ----- -0.747 -2.386 -1.227 RESID 68 (F): 2.408 -0.709 ----- -2.846 -1.985 0.627 RESID 69 (L): 1.733 -0.030 ----- -2.143 -1.788 0.871 RESID 70 (T): -1.007 -0.173 ----- -2.803 -2.304 0.119 RESID 71 (M): 0.120 -0.357 ----- -2.224 -3.079 -0.345 RESID 72 (M): -2.561 -0.447 ----- -2.356 -4.616 0.087 RESID 73 (A): 1.356 -0.306 ----- -1.967 -3.159 0.785 RESID 74 (R): -2.373 -0.334 ----- -2.798 -5.175 -0.476 RESID 75 (K): 1.342 -0.258 ----- -2.865 -3.386 -0.058 RESID 76 (M): -1.319 -0.206 ----- -2.191 -2.635 0.202 RESID 77 (K): 0.616 -0.244 ----- -3.160 -5.961 -0.165 RESID 78 (D): 2.779 -0.304 ----- -2.796 -3.655 0.391 RESID 79 (T): 3.088 0.128 ----- -3.096 -0.864 0.060 RESID 80 (D): 0.862 -0.438 ----- -2.137 -3.336 -0.326 RESID 81 (S): 0.603 -0.728 ----- -2.156 -2.596 -0.545 RESID 82 (E): -0.749 -0.253 ----- -1.853 -2.755 -0.307 RESID 83 (E): 0.689 -0.343 ----- -2.735 -2.403 0.080 RESID 84 (E): -1.074 ----- ----- -4.305 0.990 0.459 RESID 85 (I): -0.225 -0.077 ----- -4.554 -2.054 0.332 RESID 86 (R): 0.721 -0.173 ----- -2.559 -2.604 0.283 RESID 87 (E): 0.133 -0.378 ----- -2.056 -3.312 0.072 RESID 88 (A): 0.091 -0.352 ----- -2.113 -4.069 0.788 RESID 89 (F): -0.435 -0.775 ----- -1.492 -3.279 -0.134 RESID 90 (R): -0.942 -0.463 ----- -1.986 -1.736 0.102 RESID 91 (V): 0.127 -0.598 ----- -1.976 -3.538 -0.134 RESID 92 (F): -5.602 -0.378 ----- -3.367 -0.834 -0.758 RESID 93 (D): -0.274 -0.306 ----- -3.217 -3.112 -0.236 RESID 94 (K): 1.493 -0.472 ----- -2.907 -2.891 -0.510 RESID 95 (D): -3.862 -0.286 ----- -3.679 -4.609 0.081 RESID 96 (G): 1.075 ----- ----- -1.558 ----- -0.486 RESID 97 (N): 0.201 -0.096 ----- -3.811 -1.821 -0.193 RESID 98 (G): 5.676 ----- ----- -3.377 ----- 1.846 RESID 99 (Y): 0.133 -0.354 ----- -0.956 0.027 0.417 RESID 100 (I): 5.415 0.121 ----- -1.856 -3.490 1.310 RESID 101 (S): -0.114 -0.037 ----- -5.063 -0.072 -0.051 RESID 102 (A): -4.081 -0.276 ----- -2.110 -3.444 0.186 RESID 103 (A): -1.162 -0.072 ----- -2.479 -2.944 -0.319 RESID 104 (E): 1.155 -0.457 ----- -2.366 -4.196 -0.246 RESID 105 (L): 0.776 0.144 ----- -2.152 -2.993 0.693 RESID 106 (R): 0.327 -0.017 ----- -2.549 -2.848 0.991 RESID 107 (H): 0.445 -0.075 ----- -2.985 -2.745 0.384 RESID 108 (V): 0.335 -0.665 ----- -1.806 -2.674 0.003 RESID 109 (M): -1.545 -0.358 ----- -2.291 -4.744 0.459 RESID 110 (T): 2.274 -0.621 ----- -0.825 -2.712 0.132 RESID 111 (N): 3.339 -0.349 ----- -2.219 -3.622 -0.058 RESID 112 (L): 0.720 -0.116 ----- -1.809 -2.884 0.252 RESID 113 (G): 0.881 ----- ----- -2.405 ----- 0.306 RESID 114 (E): 0.698 -0.270 ----- -3.381 -4.812 0.047 RESID 115 (K): -0.181 -0.584 ----- -2.886 -3.840 -0.205 RESID 116 (L): 0.075 -0.197 ----- -2.185 -4.492 -0.567 RESID 117 (T): 0.270 ----- ----- -2.512 -2.171 0.500 RESID 118 (D): -1.051 -0.400 ----- -2.099 -4.096 -0.006 RESID 119 (E): 0.978 -0.112 ----- -1.701 -3.208 -0.125 RESID 120 (E): 2.039 -0.468 ----- -1.824 -2.296 -0.105 RESID 121 (V): -0.235 -0.202 ----- -2.100 -2.313 0.507 RESID 122 (D): 0.487 -0.159 ----- -2.743 -3.278 0.070 RESID 123 (E): 1.025 -0.305 ----- -1.516 -3.267 0.324 RESID 124 (M): 2.492 -0.452 ----- 0.650 -3.346 -0.137 RESID 125 (I): -1.488 -0.705 ----- -2.986 -3.475 0.112 RESID 126 (R): -1.649 -0.323 ----- -1.467 -1.935 0.420 RESID 127 (E): -1.361 -0.404 ----- -1.810 -2.643 -0.870 RESID 128 (A): -3.049 -0.071 ----- -3.548 -1.117 0.036 RESID 129 (D): -3.070 -0.734 ----- -3.022 -2.527 -1.045 RESID 130 (I): 8.155 -0.308 ----- -3.182 -2.524 0.240 RESID 131 (D): -3.589 -0.333 ----- -2.187 -3.675 -0.133 RESID 132 (G): -0.659 ----- ----- -1.432 ----- -0.724 RESID 133 (D): 0.503 -0.232 ----- -3.553 ----- -0.054 RESID 134 (G): 5.306 ----- ----- -2.316 ----- 2.197 RESID 135 (Q): -2.263 -0.428 ----- -3.530 -3.189 0.374 RESID 136 (V): 3.860 0.449 ----- -2.195 -1.280 0.055 RESID 137 (N): 4.994 -0.013 ----- -3.746 -4.730 0.937 RESID 138 (Y): -2.677 0.289 ----- -3.397 -3.078 -1.099 RESID 139 (E): 0.177 -0.270 ----- -2.539 -2.724 -0.855 RESID 140 (E): 0.333 -0.330 ----- -2.732 -3.043 0.003 RESID 141 (F): 3.097 -0.371 ----- -2.463 -1.681 0.209 RESID 142 (V): 0.707 -0.411 ----- -1.965 -3.045 -0.088 RESID 143 (Q): 2.173 -0.188 ----- -1.792 -3.678 0.172 RESID 144 (M): -0.559 -0.163 ----- -2.564 -2.594 -0.031 RESID 145 (M): 0.125 -0.351 ----- -3.044 -3.536 -0.199 RESID 146 (T): -0.261 -0.257 ----- -2.898 -2.185 0.062 RESID 147 (A): 0.952 -0.311 ----- -1.556 -4.059 0.217 DATA CS_STAT_INFO N RMS: 2.206 ppm Count: 144 Average Difference: -0.211 +/- 2.204 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 151 Average Difference: 0.223 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.611 ppm Count: 143 Average Difference: 2.458 +/- 0.883 ppm DATA CS_STAT_INFO CB RMS: 3.238 ppm Count: 126 Average Difference: 3.040 +/- 1.118 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 144 Average Difference: -0.065 +/- 0.554 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.442 120.442 120.624 -0.182 RESID 2 (D): HA 4.453 4.453 4.640 -0.187 RESID 2 (D): CA 51.929 51.929 54.642 -2.713 RESID 2 (D): CB 38.505 38.505 41.271 -2.766 RESID 2 (D): H 8.521 8.521 8.484 0.037 RESID 3 (Q): N 119.769 119.769 118.929 0.840 RESID 3 (Q): HA 4.218 4.218 4.462 -0.244 RESID 3 (Q): CA 52.686 52.686 55.355 -2.668 RESID 3 (Q): H 8.199 8.199 7.951 0.248 RESID 4 (L): N 120.939 120.939 123.283 -2.344 RESID 4 (L): HA 4.483 4.483 4.577 -0.094 RESID 4 (L): CA 51.584 51.584 54.773 -3.189 RESID 4 (L): CB 40.561 40.561 43.493 -2.932 RESID 4 (L): H 7.510 7.510 8.515 -1.005 RESID 5 (T): N 112.777 112.777 115.668 -2.891 RESID 5 (T): HA 4.253 4.253 4.515 -0.262 RESID 5 (T): CA 57.873 57.873 61.993 -4.120 RESID 5 (T): CB 68.203 68.203 69.113 -0.910 RESID 5 (T): H 8.576 8.576 8.518 0.058 RESID 6 (E): N 120.254 120.254 120.365 -0.111 RESID 6 (E): HA 3.794 3.794 4.151 -0.357 RESID 6 (E): CA 57.645 57.645 59.036 -1.391 RESID 6 (E): CB 26.286 26.286 28.993 -2.707 RESID 6 (E): H 8.874 8.874 8.721 0.153 RESID 7 (E): N 119.637 119.637 119.283 0.354 RESID 7 (E): HA 3.896 3.896 4.209 -0.313 RESID 7 (E): CA 57.176 57.176 58.789 -1.613 RESID 7 (E): CB 26.054 26.054 29.462 -3.408 RESID 7 (E): H 8.536 8.536 8.403 0.133 RESID 8 (Q): N 120.086 120.086 118.354 1.732 RESID 8 (Q): HA 3.838 3.838 4.456 -0.618 RESID 8 (Q): CA 56.411 56.411 57.707 -1.296 RESID 8 (Q): CB 26.625 26.625 29.208 -2.583 RESID 8 (Q): H 7.499 7.499 7.809 -0.310 RESID 9 (I): N 120.295 120.295 119.469 0.826 RESID 9 (I): HA 3.667 3.667 3.908 -0.241 RESID 9 (I): CA 64.046 64.046 64.491 -0.445 RESID 9 (I): H 8.405 8.405 8.631 -0.226 RESID 10 (A): N 121.503 121.503 121.132 0.371 RESID 10 (A): HA 3.911 3.911 4.155 -0.244 RESID 10 (A): CA 52.657 52.657 55.006 -2.349 RESID 10 (A): CB 14.975 14.975 18.128 -3.152 RESID 10 (A): H 7.949 7.949 7.539 0.410 RESID 11 (E): N 118.352 118.352 118.515 -0.163 RESID 11 (E): HA 3.838 3.838 4.153 -0.315 RESID 11 (E): CA 56.673 56.673 58.656 -1.983 RESID 11 (E): CB 26.968 26.968 29.549 -2.580 RESID 11 (E): H 7.700 7.700 7.841 -0.141 RESID 12 (F): N 117.277 117.277 120.466 -3.189 RESID 12 (F): HA 4.477 4.477 4.358 0.119 RESID 12 (F): CA 59.655 59.655 61.907 -2.252 RESID 12 (F): CB 35.535 35.535 39.392 -3.857 RESID 12 (F): H 8.211 8.211 7.535 0.676 RESID 13 (K): N 122.928 122.928 118.939 3.989 RESID 13 (K): HA 3.925 3.925 4.006 -0.081 RESID 13 (K): CA 57.154 57.154 59.337 -2.183 RESID 13 (K): CB 26.169 26.169 32.217 -6.048 RESID 13 (K): H 8.925 8.925 7.698 1.227 RESID 14 (E): N 119.706 119.706 117.472 2.234 RESID 14 (E): HA 3.858 3.858 4.221 -0.363 RESID 14 (E): CA 56.336 56.336 58.650 -2.314 RESID 14 (E): CB 26.283 26.283 29.976 -3.693 RESID 14 (E): H 7.824 7.824 7.782 0.042 RESID 15 (A): N 123.880 123.880 122.633 1.247 RESID 15 (A): HA 3.867 3.867 4.269 -0.402 RESID 15 (A): CA 52.835 52.835 54.296 -1.461 RESID 15 (A): CB 15.203 15.203 18.430 -3.227 RESID 15 (A): H 8.124 8.124 8.051 0.073 RESID 16 (F): N 118.972 118.972 118.113 0.859 RESID 16 (F): HA 3.132 3.132 4.193 -1.061 RESID 16 (F): CA 58.983 58.983 59.379 -0.396 RESID 16 (F): CB 36.449 36.449 39.435 -2.986 RESID 16 (F): H 8.446 8.446 8.125 0.321 RESID 17 (S): N 114.737 114.737 115.122 -0.385 RESID 17 (S): HA 3.902 3.902 4.415 -0.513 RESID 17 (S): CA 58.999 58.999 60.491 -1.492 RESID 17 (S): CB 60.436 60.436 63.178 -2.742 RESID 17 (S): H 7.874 7.874 7.631 0.243 RESID 18 (L): N 120.225 120.225 119.396 0.829 RESID 18 (L): HA 3.785 3.785 4.021 -0.236 RESID 18 (L): CA 54.729 54.729 57.087 -2.358 RESID 18 (L): CB 38.162 38.162 41.311 -3.149 RESID 18 (L): H 7.183 7.183 7.590 -0.407 RESID 19 (F): N 112.357 112.357 112.673 -0.316 RESID 19 (F): CA 56.424 56.424 59.267 -2.844 RESID 19 (F): H 6.977 6.977 7.635 -0.658 RESID 20 (D): N 117.274 117.274 119.261 -1.987 RESID 20 (D): HA 4.432 4.432 4.832 -0.400 RESID 20 (D): CA 49.512 49.512 52.707 -3.195 RESID 20 (D): CB 36.677 36.677 40.667 -3.990 RESID 20 (D): H 7.446 7.446 7.669 -0.223 RESID 21 (K): N 124.296 124.296 122.313 1.983 RESID 21 (K): HA 3.838 3.838 4.236 -0.398 RESID 21 (K): CA 55.679 55.679 57.165 -1.486 RESID 21 (K): CB 29.595 29.595 32.018 -2.423 RESID 21 (K): H 7.520 7.520 7.960 -0.440 RESID 22 (D): N 113.761 113.761 118.660 -4.899 RESID 22 (D): HA 4.434 4.434 4.675 -0.241 RESID 22 (D): CA 50.061 50.061 54.971 -4.910 RESID 22 (D): CB 36.563 36.563 41.707 -5.144 RESID 22 (D): H 7.819 7.819 7.792 0.027 RESID 23 (G): N 108.838 108.838 108.498 0.340 RESID 23 (G): CA 44.305 44.305 45.334 -1.029 RESID 23 (G): H 7.497 7.497 8.171 -0.674 RESID 24 (D): N 120.790 120.790 119.924 0.866 RESID 24 (D): HA 4.350 4.350 4.741 -0.391 RESID 24 (D): CA 50.853 50.853 54.425 -3.572 RESID 24 (D): CB 37.363 37.363 42.774 -5.411 RESID 24 (D): H 8.312 8.312 8.229 0.083 RESID 25 (G): N 112.499 112.499 110.587 1.912 RESID 25 (G): CA 42.420 42.420 45.477 -3.057 RESID 25 (G): H 10.352 10.352 8.899 1.453 RESID 26 (T): N 111.781 111.781 110.454 1.327 RESID 26 (T): HA 5.316 5.316 5.682 -0.366 RESID 26 (T): CA 56.878 56.878 60.317 -3.439 RESID 26 (T): CB 70.031 70.031 72.229 -2.198 RESID 26 (T): H 8.018 8.018 8.260 -0.242 RESID 27 (I): N 126.162 126.162 124.472 1.690 RESID 27 (I): HA 4.658 4.658 4.489 0.169 RESID 27 (I): CA 58.477 58.477 60.110 -1.633 RESID 27 (I): CB 37.572 37.572 39.600 -2.028 RESID 27 (I): H 9.769 9.769 8.476 1.293 RESID 28 (T): N 116.311 116.311 118.210 -1.899 RESID 28 (T): HA 4.669 4.669 4.984 -0.315 RESID 28 (T): CA 56.878 56.878 60.810 -3.932 RESID 28 (T): CB 69.688 69.688 70.040 -0.352 RESID 28 (T): H 8.302 8.302 8.528 -0.226 RESID 29 (T): N 112.465 112.465 112.494 -0.029 RESID 29 (T): HA 3.633 3.633 4.003 -0.370 RESID 29 (T): CA 63.820 63.820 65.897 -2.077 RESID 29 (T): CB 65.160 65.160 68.617 -3.457 RESID 29 (T): H 9.078 9.078 8.425 0.653 RESID 30 (K): N 120.792 120.792 119.528 1.264 RESID 30 (K): HA 3.955 3.955 4.180 -0.225 RESID 30 (K): CA 56.569 56.569 58.631 -2.062 RESID 30 (K): CB 29.595 29.595 31.596 -2.001 RESID 30 (K): H 7.467 7.467 8.303 -0.836 RESID 31 (E): N 121.359 121.359 119.232 2.127 RESID 31 (E): HA 3.906 3.906 4.172 -0.266 RESID 31 (E): CA 56.677 56.677 58.422 -1.745 RESID 31 (E): CB 27.082 27.082 29.267 -2.185 RESID 31 (E): H 7.574 7.574 7.506 0.068 RESID 32 (L): N 120.087 120.087 121.016 -0.929 RESID 32 (L): HA 4.057 4.057 4.322 -0.265 RESID 32 (L): CA 55.572 55.572 57.616 -2.044 RESID 32 (L): CB 39.852 39.852 42.169 -2.317 RESID 32 (L): H 8.712 8.712 7.821 0.891 RESID 33 (G): N 105.634 105.634 104.721 0.913 RESID 33 (G): CA 45.637 45.637 47.143 -1.506 RESID 33 (G): H 8.696 8.696 7.817 0.879 RESID 34 (T): N 117.265 117.265 117.568 -0.303 RESID 34 (T): HA 3.810 3.810 3.992 -0.182 RESID 34 (T): CA 64.259 64.259 66.378 -2.119 RESID 34 (T): CB 66.033 66.033 68.799 -2.766 RESID 34 (T): H 7.785 7.785 7.422 0.363 RESID 35 (V): N 121.498 121.498 121.261 0.237 RESID 35 (V): HA 3.401 3.401 3.688 -0.287 RESID 35 (V): CA 64.308 64.308 65.553 -1.246 RESID 35 (V): CB 28.796 28.796 31.666 -2.870 RESID 35 (V): H 7.268 7.268 7.176 0.092 RESID 36 (M): N 117.302 117.302 118.514 -1.212 RESID 36 (M): HA 3.842 3.842 4.197 -0.355 RESID 36 (M): CA 56.606 56.606 57.971 -1.365 RESID 36 (M): CB 28.453 28.453 31.617 -3.164 RESID 36 (M): H 8.487 8.487 7.448 1.039 RESID 37 (R): N 118.262 118.262 117.922 0.340 RESID 37 (R): HA 4.657 4.657 4.413 0.244 RESID 37 (R): CA 56.480 56.480 58.608 -2.128 RESID 37 (R): CB 26.740 26.740 30.249 -3.509 RESID 37 (R): H 8.330 8.330 8.303 0.027 RESID 38 (S): N 117.873 117.873 114.314 3.559 RESID 38 (S): H 7.815 7.815 7.550 0.265 RESID 39 (L): N 117.970 117.970 119.397 -1.427 RESID 39 (L): HA 4.072 4.072 4.401 -0.329 RESID 39 (L): CA 51.438 51.438 55.147 -3.709 RESID 39 (L): CB 38.162 38.162 42.662 -4.500 RESID 39 (L): H 7.326 7.326 7.388 -0.062 RESID 40 (G): N 106.755 106.755 105.540 1.215 RESID 40 (G): CA 42.664 42.664 44.765 -2.101 RESID 40 (G): H 7.636 7.636 7.602 0.034 RESID 41 (Q): N 118.316 118.316 119.511 -1.195 RESID 41 (Q): HA 4.285 4.285 4.589 -0.304 RESID 41 (Q): CA 50.853 50.853 54.204 -3.351 RESID 41 (Q): CB 27.311 27.311 32.751 -5.440 RESID 41 (Q): H 7.827 7.827 8.220 -0.393 RESID 42 (N): N 115.866 115.866 120.335 -4.469 RESID 42 (N): HA 5.013 5.013 4.883 0.130 RESID 42 (N): CA 48.562 48.562 51.363 -2.801 RESID 42 (N): CB 36.318 36.318 38.105 -1.787 RESID 42 (N): H 8.557 8.557 8.552 0.005 RESID 44 (T): N 113.035 113.035 114.751 -1.716 RESID 44 (T): HA 4.296 4.296 4.581 -0.285 RESID 44 (T): CA 57.922 57.922 59.965 -2.042 RESID 44 (T): CB 68.317 68.317 72.031 -3.715 RESID 44 (T): H 8.694 8.694 7.943 0.751 RESID 45 (E): N 120.283 120.283 121.099 -0.816 RESID 45 (E): HA 3.896 3.896 4.119 -0.223 RESID 45 (E): CA 57.356 57.356 59.095 -1.739 RESID 45 (E): CB 25.716 25.716 29.033 -3.317 RESID 45 (E): H 8.687 8.687 8.792 -0.105 RESID 46 (A): N 120.685 120.685 122.277 -1.592 RESID 46 (A): HA 3.870 3.870 4.164 -0.294 RESID 46 (A): CA 52.316 52.316 54.472 -2.156 RESID 46 (A): CB 15.089 15.089 17.991 -2.902 RESID 46 (A): H 8.153 8.153 8.279 -0.126 RESID 47 (E): N 118.546 118.546 117.571 0.975 RESID 47 (E): HA 3.859 3.859 4.191 -0.332 RESID 47 (E): CA 56.508 56.508 58.677 -2.169 RESID 47 (E): CB 26.740 26.740 29.214 -2.474 RESID 47 (E): H 7.554 7.554 8.509 -0.955 RESID 48 (L): N 120.085 120.085 121.159 -1.074 RESID 48 (L): HA 3.940 3.940 4.140 -0.200 RESID 48 (L): CA 55.368 55.368 58.127 -2.759 RESID 48 (L): CB 39.419 39.419 42.116 -2.697 RESID 48 (L): H 8.247 8.247 7.606 0.641 RESID 49 (Q): N 118.119 118.119 116.952 1.167 RESID 49 (Q): HA 3.913 3.913 4.013 -0.101 RESID 49 (Q): CA 56.703 56.703 58.747 -2.044 RESID 49 (Q): CB 26.397 26.397 28.433 -2.036 RESID 49 (Q): H 7.891 7.891 7.710 0.181 RESID 50 (D): N 119.263 119.263 120.838 -1.575 RESID 50 (D): HA 4.179 4.179 4.462 -0.283 RESID 50 (D): CA 54.876 54.876 56.902 -2.026 RESID 50 (D): CB 37.248 37.248 41.011 -3.764 RESID 50 (D): H 7.803 7.803 7.639 0.164 RESID 51 (M): N 120.178 120.178 117.145 3.033 RESID 51 (M): HA 3.966 3.966 4.383 -0.417 RESID 51 (M): CA 57.074 57.074 58.554 -1.480 RESID 51 (M): CB 29.975 29.975 33.243 -3.268 RESID 51 (M): H 7.831 7.831 7.439 0.392 RESID 52 (I): N 116.856 116.856 120.179 -3.323 RESID 52 (I): HA 3.348 3.348 3.708 -0.359 RESID 52 (I): CA 61.675 61.675 64.030 -2.355 RESID 52 (I): CB 33.822 33.822 37.483 -3.661 RESID 52 (I): H 7.703 7.703 7.516 0.187 RESID 53 (N): N 117.417 117.417 114.719 2.698 RESID 53 (N): HA 4.253 4.253 4.470 -0.217 RESID 53 (N): CA 53.041 53.041 55.574 -2.533 RESID 53 (N): CB 35.078 35.078 38.332 -3.254 RESID 53 (N): H 8.187 8.187 7.903 0.284 RESID 54 (E): N 116.996 116.996 118.654 -1.658 RESID 54 (E): HA 3.859 3.859 4.228 -0.369 RESID 54 (E): CA 55.874 55.874 58.376 -2.502 RESID 54 (E): CB 26.397 26.397 30.515 -4.118 RESID 54 (E): H 7.391 7.391 7.531 -0.140 RESID 55 (V): N 114.596 114.596 114.634 -0.038 RESID 55 (V): HA 3.987 3.987 4.099 -0.112 RESID 55 (V): CA 58.945 58.945 62.930 -3.985 RESID 55 (V): CB 30.738 30.738 33.146 -2.408 RESID 55 (V): H 7.151 7.151 7.531 -0.380 RESID 56 (D): N 119.670 119.670 122.747 -3.077 RESID 56 (D): HA 4.317 4.317 4.437 -0.120 RESID 56 (D): CA 51.356 51.356 55.355 -3.999 RESID 56 (D): CB 37.591 37.591 41.309 -3.718 RESID 56 (D): H 7.913 7.913 8.270 -0.357 RESID 57 (A): N 131.491 131.491 129.282 2.209 RESID 57 (A): HA 4.101 4.101 4.197 -0.096 RESID 57 (A): CA 51.183 51.183 53.846 -2.663 RESID 57 (A): H 8.126 8.126 8.804 -0.678 RESID 58 (D): N 114.255 114.255 117.806 -3.551 RESID 58 (D): HA 4.434 4.434 4.655 -0.221 RESID 58 (D): CA 49.960 49.960 54.683 -4.723 RESID 58 (D): CB 36.563 36.563 41.449 -4.886 RESID 58 (D): H 8.130 8.130 8.224 -0.094 RESID 59 (G): N 108.987 108.987 107.317 1.670 RESID 59 (G): CA 44.296 44.296 45.330 -1.034 RESID 59 (G): H 7.504 7.504 8.408 -0.904 RESID 60 (N): N 118.770 118.770 118.714 0.056 RESID 60 (N): HA 4.429 4.429 4.891 -0.462 RESID 60 (N): CA 49.859 49.859 51.993 -2.134 RESID 60 (N): CB 34.507 34.507 40.038 -5.531 RESID 60 (N): H 8.095 8.095 8.616 -0.521 RESID 61 (G): N 112.773 112.773 108.692 4.081 RESID 61 (G): CA 42.712 42.712 45.407 -2.695 RESID 61 (G): H 10.280 10.280 8.868 1.412 RESID 62 (T): N 108.117 108.117 111.321 -3.204 RESID 62 (T): HA 4.672 4.672 5.035 -0.363 RESID 62 (T): CA 56.878 56.878 60.109 -3.231 RESID 62 (T): CB 69.688 69.688 71.428 -1.740 RESID 62 (T): H 7.475 7.475 7.712 -0.237 RESID 63 (I): N 122.642 122.642 122.982 -0.340 RESID 63 (I): HA 4.796 4.796 4.394 0.402 RESID 63 (I): CA 57.812 57.812 60.000 -2.188 RESID 63 (I): CB 37.363 37.363 41.298 -3.935 RESID 63 (I): H 8.449 8.449 8.352 0.097 RESID 64 (D): N 128.633 128.633 125.386 3.247 RESID 64 (D): HA 5.316 5.316 5.354 -0.038 RESID 64 (D): CA 49.280 49.280 53.039 -3.759 RESID 64 (D): CB 39.761 39.761 43.873 -4.112 RESID 64 (D): H 9.011 9.011 8.445 0.566 RESID 65 (F): N 118.892 118.892 116.966 1.926 RESID 65 (F): HA 3.767 3.767 4.402 -0.635 RESID 65 (F): CA 60.213 60.213 60.934 -0.721 RESID 65 (F): H 8.766 8.766 8.304 0.462 RESID 67 (E): N 118.675 118.675 116.039 2.636 RESID 67 (E): HA 3.837 3.837 4.263 -0.426 RESID 67 (E): CA 56.605 56.605 57.402 -0.797 RESID 67 (E): CB 26.397 26.397 28.840 -2.443 RESID 67 (E): H 7.487 7.487 8.717 -1.230 RESID 68 (F): N 123.182 123.182 120.955 2.227 RESID 68 (F): HA 3.668 3.668 4.334 -0.666 RESID 68 (F): CA 58.429 58.429 61.568 -3.139 RESID 68 (F): CB 37.591 37.591 39.516 -1.925 RESID 68 (F): H 8.066 8.066 7.454 0.612 RESID 69 (L): N 119.530 119.530 118.065 1.465 RESID 69 (L): HA 3.955 3.955 4.011 -0.056 RESID 69 (L): CA 54.774 54.774 57.055 -2.281 RESID 69 (L): CB 39.419 39.419 41.383 -1.964 RESID 69 (L): H 8.672 8.672 7.864 0.808 RESID 70 (T): N 113.765 113.765 114.740 -0.975 RESID 70 (T): HA 3.806 3.806 4.020 -0.214 RESID 70 (T): CA 63.861 63.861 65.730 -1.869 RESID 70 (T): CB 66.147 66.147 68.797 -2.650 RESID 70 (T): H 7.909 7.909 7.725 0.184 RESID 71 (M): N 119.518 119.518 119.050 0.468 RESID 71 (M): HA 3.881 3.881 4.243 -0.362 RESID 71 (M): CA 56.106 56.106 56.898 -0.792 RESID 71 (M): CB 29.595 29.595 32.570 -2.975 RESID 71 (M): H 7.120 7.120 7.486 -0.366 RESID 72 (M): N 116.280 116.280 118.559 -2.279 RESID 72 (M): HA 3.817 3.817 4.167 -0.350 RESID 72 (M): CA 55.111 55.111 57.294 -2.183 RESID 72 (M): CB 27.892 27.892 32.604 -4.712 RESID 72 (M): H 7.737 7.737 7.562 0.175 RESID 73 (A): N 119.984 119.984 118.386 1.598 RESID 73 (A): HA 3.838 3.838 4.146 -0.308 RESID 73 (A): CA 51.812 51.812 53.214 -1.402 RESID 73 (A): CB 15.203 15.203 18.499 -3.296 RESID 73 (A): H 8.322 8.322 7.692 0.630 RESID 74 (R): N 116.354 116.354 119.126 -2.772 RESID 74 (R): HA 3.838 3.838 4.154 -0.316 RESID 74 (R): CA 55.957 55.957 58.799 -2.842 RESID 74 (R): CB 25.255 25.255 30.476 -5.221 RESID 74 (R): H 7.264 7.264 7.553 -0.289 RESID 75 (K): N 120.084 120.084 118.402 1.682 RESID 75 (K): HA 3.948 3.948 4.487 -0.538 RESID 75 (K): CA 54.859 54.859 56.688 -1.829 RESID 75 (K): CB 28.681 28.681 31.874 -3.193 RESID 75 (K): H 7.756 7.756 8.097 -0.341 RESID 76 (M): N 117.139 117.139 117.921 -0.782 RESID 76 (M): HA 4.168 4.168 4.414 -0.246 RESID 76 (M): CA 54.704 54.704 54.663 0.041 RESID 76 (M): CB 30.052 30.052 32.171 -2.119 RESID 76 (M): H 7.985 7.985 7.864 0.121 RESID 77 (K): N 116.614 116.614 116.188 0.426 RESID 77 (K): HA 4.221 4.221 4.429 -0.208 RESID 77 (K): CA 53.184 53.184 56.003 -2.819 RESID 77 (K): CB 26.283 26.283 32.280 -5.997 RESID 77 (K): H 7.275 7.275 7.447 -0.172 RESID 78 (D): N 123.187 123.187 120.037 3.150 RESID 78 (D): HA 4.451 4.451 4.748 -0.297 RESID 78 (D): CA 51.732 51.732 55.223 -3.491 RESID 78 (D): CB 38.391 38.391 41.736 -3.345 RESID 78 (D): H 8.181 8.181 7.760 0.421 RESID 79 (T): N 114.325 114.325 111.764 2.561 RESID 79 (T): HA 4.034 4.034 3.938 0.096 RESID 79 (T): CA 61.322 61.322 64.560 -3.238 RESID 79 (T): CB 66.147 66.147 66.765 -0.618 RESID 79 (T): H 8.377 8.377 8.368 0.009 RESID 80 (D): N 120.844 120.844 119.384 1.460 RESID 80 (D): HA 4.305 4.305 4.840 -0.535 RESID 80 (D): CA 51.672 51.672 54.495 -2.823 RESID 80 (D): CB 37.591 37.591 40.934 -3.343 RESID 80 (D): H 8.223 8.223 8.564 -0.341 RESID 81 (S): N 115.729 115.729 115.066 0.663 RESID 81 (S): HA 3.911 3.911 4.738 -0.827 RESID 81 (S): CA 57.939 57.939 59.833 -1.894 RESID 81 (S): CB 60.664 60.664 62.872 -2.208 RESID 81 (S): H 7.785 7.785 8.331 -0.546 RESID 82 (E): N 121.960 121.960 122.853 -0.893 RESID 82 (E): HA 3.896 3.896 4.190 -0.294 RESID 82 (E): CA 56.829 56.829 59.112 -2.284 RESID 82 (E): CB 26.625 26.625 29.414 -2.789 RESID 82 (E): H 8.208 8.208 8.456 -0.248 RESID 83 (E): N 118.040 118.040 117.069 0.971 RESID 83 (E): HA 3.838 3.838 4.200 -0.362 RESID 83 (E): CA 55.945 55.945 58.635 -2.690 RESID 83 (E): CB 26.832 26.832 29.243 -2.411 RESID 83 (E): H 7.898 7.898 7.811 0.087 RESID 84 (E): N 118.825 118.825 119.980 -1.155 RESID 84 (E): CA 54.758 54.758 59.015 -4.257 RESID 84 (E): CB 30.852 30.852 29.619 1.233 RESID 84 (E): H 8.154 8.154 7.917 0.237 RESID 85 (I): N 119.310 119.310 119.641 -0.331 RESID 85 (I): HA 3.767 3.767 3.958 -0.191 RESID 85 (I): CA 59.858 59.858 64.754 -4.896 RESID 85 (I): CB 35.649 35.649 37.784 -2.135 RESID 85 (I): H 7.793 7.793 7.516 0.277 RESID 86 (R): N 120.640 120.640 120.174 0.466 RESID 86 (R): HA 3.925 3.925 4.208 -0.283 RESID 86 (R): CA 57.265 57.265 59.804 -2.539 RESID 86 (R): CB 26.854 26.854 29.470 -2.616 RESID 86 (R): H 8.177 8.177 7.940 0.237 RESID 87 (E): N 119.448 119.448 118.904 0.544 RESID 87 (E): HA 3.852 3.852 4.274 -0.422 RESID 87 (E): CA 56.643 56.643 58.959 -2.316 RESID 87 (E): CB 26.054 26.054 29.355 -3.301 RESID 87 (E): H 7.828 7.828 7.759 0.069 RESID 88 (A): N 122.592 122.592 122.592 0.000 RESID 88 (A): HA 4.028 4.028 4.387 -0.359 RESID 88 (A): CA 52.596 52.596 54.881 -2.285 RESID 88 (A): CB 14.632 14.632 18.769 -4.137 RESID 88 (A): H 8.283 8.283 7.583 0.700 RESID 89 (F): N 119.245 119.245 119.317 -0.072 RESID 89 (F): HA 3.114 3.114 4.030 -0.916 RESID 89 (F): CA 59.545 59.545 61.839 -2.293 RESID 89 (F): CB 36.335 36.335 39.723 -3.388 RESID 89 (F): H 8.423 8.423 8.917 -0.494 RESID 90 (R): N 117.455 117.455 118.821 -1.366 RESID 90 (R): HA 3.849 3.849 4.255 -0.406 RESID 90 (R): CA 56.313 56.313 58.479 -2.166 RESID 90 (R): CB 27.197 27.197 29.046 -1.849 RESID 90 (R): H 7.840 7.840 7.801 0.039 RESID 91 (V): N 118.698 118.698 118.429 0.269 RESID 91 (V): HA 3.252 3.252 3.835 -0.583 RESID 91 (V): CA 63.333 63.333 64.612 -1.280 RESID 91 (V): CB 28.110 28.110 31.244 -3.134 RESID 91 (V): H 7.262 7.262 7.396 -0.134 RESID 92 (F): N 112.495 112.495 117.791 -5.296 RESID 92 (F): HA 3.934 3.934 4.292 -0.358 RESID 92 (F): CA 57.181 57.181 60.606 -3.425 RESID 92 (F): CB 39.419 39.419 39.828 -0.409 RESID 92 (F): H 6.693 6.693 7.470 -0.777 RESID 93 (D): N 117.214 117.214 118.451 -1.237 RESID 93 (D): HA 4.434 4.434 4.812 -0.378 RESID 93 (D): CA 49.781 49.781 52.432 -2.651 RESID 93 (D): CB 36.449 36.449 39.480 -3.031 RESID 93 (D): H 7.954 7.954 8.021 -0.067 RESID 94 (K): N 125.565 125.565 123.607 1.958 RESID 94 (K): HA 3.779 3.779 4.134 -0.355 RESID 94 (K): CA 55.679 55.679 58.286 -2.607 RESID 94 (K): CB 29.595 29.595 32.554 -2.959 RESID 94 (K): H 7.671 7.671 8.071 -0.400 RESID 95 (D): N 114.041 114.041 117.040 -2.999 RESID 95 (D): HA 4.408 4.408 4.740 -0.332 RESID 95 (D): CA 50.213 50.213 53.415 -3.202 RESID 95 (D): CB 36.563 36.563 41.783 -5.220 RESID 95 (D): H 7.944 7.944 8.564 -0.620 RESID 96 (G): N 108.849 108.849 108.492 0.357 RESID 96 (G): CA 44.199 44.199 45.941 -1.742 RESID 96 (G): H 7.529 7.529 8.275 -0.746 RESID 97 (N): N 119.410 119.410 119.187 0.223 RESID 97 (N): HA 4.424 4.424 4.605 -0.181 RESID 97 (N): CA 49.683 49.683 53.522 -3.839 RESID 97 (N): CB 36.563 36.563 38.719 -2.156 RESID 97 (N): H 8.234 8.234 8.409 -0.175 RESID 98 (G): N 112.073 112.073 105.956 6.117 RESID 98 (G): CA 42.176 42.176 45.279 -3.103 RESID 98 (G): H 10.298 10.298 8.428 1.870 RESID 99 (Y): N 116.011 116.011 117.023 -1.012 RESID 99 (Y): HA 4.818 4.818 5.079 -0.261 RESID 99 (Y): CA 53.681 53.681 55.442 -1.761 RESID 99 (Y): CB 39.875 39.875 40.333 -0.458 RESID 99 (Y): H 7.497 7.497 7.195 0.302 RESID 100 (I): N 126.793 126.793 120.854 5.939 RESID 100 (I): HA 4.423 4.423 4.137 0.286 RESID 100 (I): CA 58.629 58.629 60.540 -1.911 RESID 100 (I): CB 35.748 35.748 38.785 -3.037 RESID 100 (I): H 9.833 9.833 8.498 1.335 RESID 101 (S): N 123.825 123.825 123.340 0.485 RESID 101 (S): HA 4.657 4.657 4.969 -0.312 RESID 101 (S): CA 53.060 53.060 57.014 -3.954 RESID 101 (S): CB 64.091 64.091 64.891 -0.800 RESID 101 (S): H 8.870 8.870 8.643 0.227 RESID 102 (A): N 122.909 122.909 126.996 -4.087 RESID 102 (A): HA 3.764 3.764 4.088 -0.324 RESID 102 (A): CA 53.050 53.050 54.965 -1.915 RESID 102 (A): CB 14.975 14.975 18.665 -3.690 RESID 102 (A): H 9.209 9.209 8.558 0.651 RESID 103 (A): N 118.692 118.692 120.512 -1.820 RESID 103 (A): HA 3.874 3.874 3.978 -0.104 RESID 103 (A): CA 52.485 52.485 55.055 -2.570 RESID 103 (A): CB 15.203 15.203 18.479 -3.276 RESID 103 (A): H 8.146 8.146 7.900 0.246 RESID 104 (E): N 120.098 120.098 118.879 1.219 RESID 104 (E): HA 3.863 3.863 4.313 -0.450 RESID 104 (E): CA 56.575 56.575 59.166 -2.591 RESID 104 (E): CB 25.369 25.369 29.661 -4.292 RESID 104 (E): H 7.832 7.832 8.144 -0.312 RESID 105 (L): N 121.466 121.466 120.659 0.807 RESID 105 (L): HA 4.116 4.116 4.053 0.063 RESID 105 (L): CA 55.696 55.696 58.092 -2.396 RESID 105 (L): CB 38.962 38.962 41.983 -3.021 RESID 105 (L): H 8.300 8.300 7.586 0.714 RESID 106 (R): N 118.978 118.978 118.579 0.399 RESID 106 (R): HA 3.852 3.852 3.966 -0.114 RESID 106 (R): CA 57.434 57.434 59.099 -1.665 RESID 106 (R): CB 27.084 27.084 29.648 -2.564 RESID 106 (R): H 8.882 8.882 7.850 1.032 RESID 107 (H): N 118.543 118.543 118.512 0.031 RESID 107 (H): HA 4.200 4.200 4.317 -0.117 RESID 107 (H): CA 56.825 56.825 59.655 -2.830 RESID 107 (H): CB 26.740 26.740 29.564 -2.824 RESID 107 (H): H 7.991 7.991 7.638 0.353 RESID 108 (V): N 118.687 118.687 118.787 -0.100 RESID 108 (V): HA 3.092 3.092 3.740 -0.648 RESID 108 (V): CA 64.210 64.210 65.664 -1.454 RESID 108 (V): CB 28.910 28.910 31.179 -2.269 RESID 108 (V): H 7.425 7.425 7.443 -0.018 RESID 109 (M): N 115.725 115.725 117.562 -1.837 RESID 109 (M): HA 3.944 3.944 4.249 -0.305 RESID 109 (M): CA 55.212 55.212 58.992 -3.780 RESID 109 (M): CB 27.425 27.425 32.981 -5.556 RESID 109 (M): H 7.972 7.972 7.594 0.378 RESID 110 (T): N 116.999 116.999 114.263 2.736 RESID 110 (T): HA 3.852 3.852 4.565 -0.713 RESID 110 (T): CA 63.918 63.918 64.170 -0.252 RESID 110 (T): CB 65.844 65.844 68.678 -2.834 RESID 110 (T): H 8.691 8.691 8.243 0.448 RESID 111 (N): N 123.893 123.893 120.437 3.456 RESID 111 (N): HA 4.241 4.241 4.596 -0.355 RESID 111 (N): CA 52.949 52.949 55.112 -2.163 RESID 111 (N): CB 34.964 34.964 38.632 -3.667 RESID 111 (N): H 7.911 7.911 7.924 -0.013 RESID 112 (L): N 119.244 119.244 117.018 2.226 RESID 112 (L): HA 4.072 4.072 4.173 -0.101 RESID 112 (L): CA 52.901 52.901 54.969 -2.068 RESID 112 (L): CB 39.533 39.533 42.358 -2.825 RESID 112 (L): H 7.618 7.618 7.395 0.223 RESID 113 (G): N 107.263 107.263 106.164 1.099 RESID 113 (G): CA 42.437 42.437 44.666 -2.229 RESID 113 (G): H 7.743 7.743 7.471 0.272 RESID 114 (E): N 120.073 120.073 119.916 0.157 RESID 114 (E): HA 4.290 4.290 4.555 -0.265 RESID 114 (E): CA 51.526 51.526 55.101 -3.575 RESID 114 (E): CB 27.539 27.539 32.740 -5.201 RESID 114 (E): H 7.857 7.857 7.766 0.091 RESID 115 (K): N 124.142 124.142 124.980 -0.838 RESID 115 (K): HA 4.220 4.220 4.416 -0.196 RESID 115 (K): CA 52.894 52.894 55.850 -2.956 RESID 115 (K): CB 29.481 29.481 32.930 -3.449 RESID 115 (K): H 8.377 8.377 8.492 -0.115 RESID 116 (L): N 125.240 125.240 125.958 -0.718 RESID 116 (L): HA 4.472 4.472 4.585 -0.113 RESID 116 (L): CA 51.438 51.438 53.760 -2.322 RESID 116 (L): CB 40.675 40.675 44.596 -3.921 RESID 116 (L): H 8.002 8.002 8.525 -0.523 RESID 117 (T): N 113.520 113.520 112.847 0.673 RESID 117 (T): CA 57.922 57.922 60.487 -2.565 RESID 117 (T): CB 68.352 68.352 70.722 -2.370 RESID 117 (T): H 8.927 8.927 8.578 0.349 RESID 118 (D): N 120.859 120.859 121.447 -0.588 RESID 118 (D): HA 4.043 4.043 4.388 -0.345 RESID 118 (D): CA 55.165 55.165 57.696 -2.531 RESID 118 (D): CB 36.774 36.774 40.861 -4.087 RESID 118 (D): H 8.754 8.754 8.787 -0.033 RESID 119 (E): N 119.112 119.112 118.680 0.432 RESID 119 (E): HA 3.927 3.927 4.089 -0.162 RESID 119 (E): CA 57.190 57.190 58.889 -1.698 RESID 119 (E): CB 26.283 26.283 29.478 -3.195 RESID 119 (E): H 8.507 8.507 8.697 -0.190 RESID 120 (E): N 120.059 120.059 118.263 1.796 RESID 120 (E): HA 3.858 3.858 4.156 -0.298 RESID 120 (E): CA 56.459 56.459 58.325 -1.866 RESID 120 (E): CB 27.517 27.517 29.792 -2.275 RESID 120 (E): H 7.809 7.809 8.042 -0.233 RESID 121 (V): N 120.512 120.512 121.142 -0.630 RESID 121 (V): HA 3.472 3.472 3.618 -0.146 RESID 121 (V): CA 64.082 64.082 66.599 -2.517 RESID 121 (V): CB 28.567 28.567 31.641 -3.074 RESID 121 (V): H 7.898 7.898 7.321 0.577 RESID 122 (D): N 119.857 119.857 118.979 0.878 RESID 122 (D): HA 4.168 4.168 4.313 -0.145 RESID 122 (D): CA 54.906 54.906 57.809 -2.902 RESID 122 (D): CB 37.477 37.477 40.784 -3.307 RESID 122 (D): H 7.897 7.897 7.788 0.109 RESID 123 (E): N 119.630 119.630 118.647 0.983 RESID 123 (E): HA 3.838 3.838 4.090 -0.252 RESID 123 (E): CA 57.077 57.077 58.730 -1.653 RESID 123 (E): CB 26.169 26.169 29.570 -3.401 RESID 123 (E): H 7.963 7.963 7.578 0.385 RESID 124 (M): N 119.144 119.144 116.502 2.642 RESID 124 (M): HA 3.859 3.859 4.263 -0.404 RESID 124 (M): CA 56.508 56.508 57.481 -0.973 RESID 124 (M): CB 29.253 29.253 33.049 -3.796 RESID 124 (M): H 7.631 7.631 7.654 -0.023 RESID 125 (I): N 117.557 117.557 120.751 -3.194 RESID 125 (I): HA 3.284 3.284 3.953 -0.669 RESID 125 (I): CA 61.139 61.139 64.092 -2.953 RESID 125 (I): CB 34.050 34.050 37.835 -3.785 RESID 125 (I): H 7.669 7.669 7.679 -0.010 RESID 126 (R): N 118.414 118.414 120.635 -2.221 RESID 126 (R): HA 3.858 3.858 4.072 -0.214 RESID 126 (R): CA 56.802 56.802 59.006 -2.204 RESID 126 (R): CB 27.425 27.425 30.141 -2.716 RESID 126 (R): H 7.952 7.952 7.920 0.032 RESID 127 (E): N 116.143 116.143 117.005 -0.862 RESID 127 (E): HA 3.858 3.858 4.237 -0.379 RESID 127 (E): CA 56.215 56.215 58.075 -1.860 RESID 127 (E): CB 27.197 27.197 30.206 -3.009 RESID 127 (E): H 7.294 7.294 7.960 -0.666 RESID 128 (A): N 116.994 116.994 120.404 -3.410 RESID 128 (A): HA 4.453 4.453 4.605 -0.152 RESID 128 (A): CA 48.172 48.172 52.083 -3.910 RESID 128 (A): CB 19.772 19.772 20.813 -1.041 RESID 128 (A): H 7.110 7.110 7.404 -0.294 RESID 129 (D): N 117.846 117.846 120.932 -3.086 RESID 129 (D): HA 4.442 4.442 4.661 -0.219 RESID 129 (D): CA 51.633 51.633 54.885 -3.252 RESID 129 (D): CB 38.505 38.505 40.594 -2.089 RESID 129 (D): H 7.508 7.508 8.459 -0.951 RESID 130 (I): N 128.118 128.118 120.447 7.671 RESID 130 (I): HA 3.750 3.750 3.996 -0.246 RESID 130 (I): CA 60.583 60.583 63.286 -2.703 RESID 130 (I): CB 35.763 35.763 38.139 -2.376 RESID 130 (I): H 8.168 8.168 8.142 0.026 RESID 131 (D): N 116.572 116.572 120.632 -4.060 RESID 131 (D): HA 4.296 4.296 4.565 -0.269 RESID 131 (D): CA 51.122 51.122 53.771 -2.649 RESID 131 (D): CB 37.477 37.477 40.968 -3.491 RESID 131 (D): H 8.136 8.136 8.321 -0.185 RESID 132 (G): N 108.411 108.411 108.828 -0.417 RESID 132 (G): CA 44.507 44.507 46.246 -1.739 RESID 132 (G): H 7.460 7.460 8.423 -0.963 RESID 133 (D): N 120.424 120.424 118.723 1.701 RESID 133 (D): HA 4.296 4.296 4.491 -0.195 RESID 133 (D): CA 50.853 50.853 53.301 -2.448 RESID 133 (D): H 8.177 8.177 7.996 0.181 RESID 134 (G): N 112.396 112.396 107.193 5.203 RESID 134 (G): CA 43.053 43.053 45.130 -2.077 RESID 134 (G): H 10.043 10.043 7.918 2.125 RESID 135 (Q): N 115.588 115.588 118.972 -3.384 RESID 135 (Q): HA 4.804 4.804 5.169 -0.365 RESID 135 (Q): CA 50.415 50.415 53.730 -3.316 RESID 135 (Q): CB 30.281 30.281 33.197 -2.916 RESID 135 (Q): H 7.866 7.866 7.932 -0.066 RESID 136 (V): N 124.910 124.910 121.068 3.842 RESID 136 (V): HA 4.999 4.999 4.367 0.632 RESID 136 (V): CA 58.707 58.707 60.362 -1.655 RESID 136 (V): CB 31.080 31.080 33.074 -1.994 RESID 136 (V): H 8.856 8.856 8.656 0.200 RESID 137 (N): N 129.009 129.009 124.557 4.452 RESID 137 (N): HA 5.173 5.173 5.283 -0.110 RESID 137 (N): CA 48.083 48.083 52.092 -4.009 RESID 137 (N): CB 35.634 35.634 40.360 -4.726 RESID 137 (N): H 9.390 9.390 8.655 0.735 RESID 138 (Y): N 118.471 118.471 120.248 -1.777 RESID 138 (Y): HA 4.478 4.478 4.448 0.030 RESID 138 (Y): CA 59.799 59.799 62.674 -2.875 RESID 138 (Y): CB 35.535 35.535 38.773 -3.238 RESID 138 (Y): H 8.075 8.075 9.229 -1.154 RESID 139 (E): N 118.535 118.535 118.580 -0.045 RESID 139 (E): HA 3.838 3.838 4.162 -0.324 RESID 139 (E): CA 57.532 57.532 59.483 -1.951 RESID 139 (E): CB 25.940 25.940 29.329 -3.389 RESID 139 (E): H 7.925 7.925 8.237 -0.312 RESID 140 (E): N 119.583 119.583 119.480 0.103 RESID 140 (E): HA 3.849 3.849 4.228 -0.379 RESID 140 (E): CA 56.082 56.082 58.340 -2.258 RESID 140 (E): CB 26.511 26.511 29.745 -3.234 RESID 140 (E): H 8.664 8.664 8.514 0.150 RESID 141 (F): N 123.810 123.810 120.778 3.032 RESID 141 (F): HA 3.721 3.721 4.246 -0.525 RESID 141 (F): CA 59.092 59.092 61.121 -2.030 RESID 141 (F): CB 37.705 37.705 39.329 -1.624 RESID 141 (F): H 8.395 8.395 8.304 0.091 RESID 142 (V): N 118.551 118.551 118.941 -0.390 RESID 142 (V): HA 3.092 3.092 3.441 -0.349 RESID 142 (V): CA 64.182 64.182 66.298 -2.116 RESID 142 (V): CB 28.796 28.796 31.735 -2.939 RESID 142 (V): H 8.484 8.484 8.370 0.114 RESID 143 (Q): N 119.672 119.672 116.541 3.131 RESID 143 (Q): HA 3.838 3.838 4.064 -0.226 RESID 143 (Q): CA 56.273 56.273 58.073 -1.800 RESID 143 (Q): CB 24.912 24.912 28.301 -3.389 RESID 143 (Q): H 7.803 7.803 7.732 0.071 RESID 144 (M): N 116.710 116.710 115.933 0.777 RESID 144 (M): HA 3.943 3.943 4.199 -0.256 RESID 144 (M): CA 55.387 55.387 57.194 -1.807 RESID 144 (M): CB 29.709 29.709 32.111 -2.402 RESID 144 (M): H 7.322 7.322 7.404 -0.082 RESID 145 (M): N 114.879 114.879 114.114 0.765 RESID 145 (M): HA 4.062 4.062 4.381 -0.319 RESID 145 (M): CA 53.291 53.291 56.366 -3.075 RESID 145 (M): CB 29.253 29.253 33.340 -4.087 RESID 145 (M): H 7.467 7.467 7.543 -0.076 RESID 146 (T): N 108.698 108.698 109.651 -0.953 RESID 146 (T): HA 4.136 4.136 4.291 -0.155 RESID 146 (T): CA 59.201 59.201 61.534 -2.333 RESID 146 (T): CB 67.404 67.404 69.260 -1.856 RESID 146 (T): H 7.551 7.551 7.615 -0.064 RESID 147 (A): N 126.669 126.669 125.116 1.553 RESID 147 (A): HA 4.145 4.145 4.500 -0.355 RESID 147 (A): CA 50.073 50.073 51.809 -1.736 RESID 147 (A): CB 16.345 16.345 19.273 -2.929 RESID 147 (A): H 7.596 7.596 7.346 0.250 N HA C CA CB H RESID 3 (Q): 0.840 -0.244 ----- -2.668 ----- 0.248 RESID 4 (L): -2.344 -0.094 ----- -3.189 -2.932 -1.005 RESID 5 (T): -2.891 -0.262 ----- -4.120 -0.910 0.058 RESID 6 (E): -0.111 -0.357 ----- -1.391 -2.707 0.153 RESID 7 (E): 0.354 -0.313 ----- -1.613 -3.408 0.133 RESID 8 (Q): 1.732 -0.618 ----- -1.296 -2.583 -0.310 RESID 9 (I): 0.826 -0.241 ----- -0.445 ----- -0.226 RESID 10 (A): 0.371 -0.244 ----- -2.349 -3.152 0.410 RESID 11 (E): -0.163 -0.315 ----- -1.983 -2.580 -0.141 RESID 12 (F): -3.189 0.119 ----- -2.252 -3.857 0.676 RESID 13 (K): 3.989 -0.081 ----- -2.183 -6.048 1.227 RESID 14 (E): 2.234 -0.363 ----- -2.314 -3.693 0.042 RESID 15 (A): 1.247 -0.402 ----- -1.461 -3.227 0.073 RESID 16 (F): 0.859 -1.061 ----- -0.396 -2.986 0.321 RESID 17 (S): -0.385 -0.513 ----- -1.492 -2.742 0.243 RESID 18 (L): 0.829 -0.236 ----- -2.358 -3.149 -0.407 RESID 19 (F): -0.316 ----- ----- -2.844 ----- -0.658 RESID 20 (D): -1.987 -0.400 ----- -3.195 -3.990 -0.223 RESID 21 (K): 1.983 -0.398 ----- -1.486 -2.423 -0.440 RESID 22 (D): -4.899 -0.241 ----- -4.910 -5.144 0.027 RESID 23 (G): 0.340 ----- ----- -1.029 ----- -0.674 RESID 24 (D): 0.866 -0.391 ----- -3.572 -5.411 0.083 RESID 25 (G): 1.912 ----- ----- -3.057 ----- 1.453 RESID 26 (T): 1.327 -0.366 ----- -3.439 -2.198 -0.242 RESID 27 (I): 1.690 0.169 ----- -1.633 -2.028 1.293 RESID 28 (T): -1.899 -0.315 ----- -3.932 -0.352 -0.226 RESID 29 (T): -0.029 -0.370 ----- -2.077 -3.457 0.653 RESID 30 (K): 1.264 -0.225 ----- -2.062 -2.001 -0.836 RESID 31 (E): 2.127 -0.266 ----- -1.745 -2.185 0.068 RESID 32 (L): -0.929 -0.265 ----- -2.044 -2.317 0.891 RESID 33 (G): 0.913 ----- ----- -1.506 ----- 0.879 RESID 34 (T): -0.303 -0.182 ----- -2.119 -2.766 0.363 RESID 35 (V): 0.237 -0.287 ----- -1.246 -2.870 0.092 RESID 36 (M): -1.212 -0.355 ----- -1.365 -3.164 1.039 RESID 37 (R): 0.340 0.244 ----- -2.128 -3.509 0.027 RESID 38 (S): 3.559 ----- ----- ----- ----- 0.265 RESID 39 (L): -1.427 -0.329 ----- -3.709 -4.500 -0.062 RESID 40 (G): 1.215 ----- ----- -2.101 ----- 0.034 RESID 41 (Q): -1.195 -0.304 ----- -3.351 -5.440 -0.393 RESID 42 (N): -4.469 0.130 ----- -2.801 -1.787 0.005 RESID 44 (T): -1.716 -0.285 ----- -2.042 -3.715 0.751 RESID 45 (E): -0.816 -0.223 ----- -1.739 -3.317 -0.105 RESID 46 (A): -1.592 -0.294 ----- -2.156 -2.902 -0.126 RESID 47 (E): 0.975 -0.332 ----- -2.169 -2.474 -0.955 RESID 48 (L): -1.074 -0.200 ----- -2.759 -2.697 0.641 RESID 49 (Q): 1.167 -0.101 ----- -2.044 -2.036 0.181 RESID 50 (D): -1.575 -0.283 ----- -2.026 -3.764 0.164 RESID 51 (M): 3.033 -0.417 ----- -1.480 -3.268 0.392 RESID 52 (I): -3.323 -0.359 ----- -2.355 -3.661 0.187 RESID 53 (N): 2.698 -0.217 ----- -2.533 -3.254 0.284 RESID 54 (E): -1.658 -0.369 ----- -2.502 -4.118 -0.140 RESID 55 (V): -0.038 -0.112 ----- -3.985 -2.408 -0.380 RESID 56 (D): -3.077 -0.120 ----- -3.999 -3.718 -0.357 RESID 57 (A): 2.209 -0.096 ----- -2.663 ----- -0.678 RESID 58 (D): -3.551 -0.221 ----- -4.723 -4.886 -0.094 RESID 59 (G): 1.670 ----- ----- -1.034 ----- -0.904 RESID 60 (N): 0.056 -0.462 ----- -2.134 -5.531 -0.521 RESID 61 (G): 4.081 ----- ----- -2.695 ----- 1.412 RESID 62 (T): -3.204 -0.363 ----- -3.231 -1.740 -0.237 RESID 63 (I): -0.340 0.402 ----- -2.188 -3.935 0.097 RESID 64 (D): 3.247 -0.038 ----- -3.759 -4.112 0.566 RESID 65 (F): 1.926 -0.635 ----- -0.721 ----- 0.462 RESID 67 (E): 2.636 -0.426 ----- -0.797 -2.443 -1.230 RESID 68 (F): 2.227 -0.666 ----- -3.139 -1.925 0.612 RESID 69 (L): 1.465 -0.056 ----- -2.281 -1.964 0.808 RESID 70 (T): -0.975 -0.214 ----- -1.869 -2.650 0.184 RESID 71 (M): 0.468 -0.362 ----- -0.792 -2.975 -0.366 RESID 72 (M): -2.279 -0.350 ----- -2.183 -4.712 0.175 RESID 73 (A): 1.598 -0.308 ----- -1.402 -3.296 0.630 RESID 74 (R): -2.772 -0.316 ----- -2.842 -5.221 -0.289 RESID 75 (K): 1.682 -0.538 ----- -1.829 -3.193 -0.341 RESID 76 (M): -0.782 -0.246 ----- 0.041 -2.119 0.121 RESID 77 (K): 0.426 -0.208 ----- -2.819 -5.997 -0.172 RESID 78 (D): 3.150 -0.297 ----- -3.491 -3.345 0.421 RESID 79 (T): 2.561 0.096 ----- -3.238 -0.618 0.009 RESID 80 (D): 1.460 -0.535 ----- -2.823 -3.343 -0.341 RESID 81 (S): 0.663 -0.827 ----- -1.894 -2.208 -0.546 RESID 82 (E): -0.893 -0.294 ----- -2.284 -2.789 -0.248 RESID 83 (E): 0.971 -0.362 ----- -2.690 -2.411 0.087 RESID 84 (E): -1.155 ----- ----- -4.257 1.233 0.237 RESID 85 (I): -0.331 -0.191 ----- -4.896 -2.135 0.277 RESID 86 (R): 0.466 -0.283 ----- -2.539 -2.616 0.237 RESID 87 (E): 0.544 -0.422 ----- -2.316 -3.301 0.069 RESID 88 (A): 0.000 -0.359 ----- -2.285 -4.137 0.700 RESID 89 (F): -0.072 -0.916 ----- -2.293 -3.388 -0.494 RESID 90 (R): -1.366 -0.406 ----- -2.166 -1.849 0.039 RESID 91 (V): 0.269 -0.583 ----- -1.280 -3.134 -0.134 RESID 92 (F): -5.296 -0.358 ----- -3.425 -0.409 -0.777 RESID 93 (D): -1.237 -0.378 ----- -2.651 -3.031 -0.067 RESID 94 (K): 1.958 -0.355 ----- -2.607 -2.959 -0.400 RESID 95 (D): -2.999 -0.332 ----- -3.202 -5.220 -0.620 RESID 96 (G): 0.357 ----- ----- -1.742 ----- -0.746 RESID 97 (N): 0.223 -0.181 ----- -3.839 -2.156 -0.175 RESID 98 (G): 6.117 ----- ----- -3.103 ----- 1.870 RESID 99 (Y): -1.012 -0.261 ----- -1.761 -0.458 0.302 RESID 100 (I): 5.939 0.286 ----- -1.911 -3.037 1.335 RESID 101 (S): 0.485 -0.312 ----- -3.954 -0.800 0.227 RESID 102 (A): -4.087 -0.324 ----- -1.915 -3.690 0.651 RESID 103 (A): -1.820 -0.104 ----- -2.570 -3.276 0.246 RESID 104 (E): 1.219 -0.450 ----- -2.591 -4.292 -0.312 RESID 105 (L): 0.807 0.063 ----- -2.396 -3.021 0.714 RESID 106 (R): 0.399 -0.114 ----- -1.665 -2.564 1.032 RESID 107 (H): 0.031 -0.117 ----- -2.830 -2.824 0.353 RESID 108 (V): -0.100 -0.648 ----- -1.454 -2.269 -0.018 RESID 109 (M): -1.837 -0.305 ----- -3.780 -5.556 0.378 RESID 110 (T): 2.736 -0.713 ----- -0.252 -2.834 0.448 RESID 111 (N): 3.456 -0.355 ----- -2.163 -3.667 -0.013 RESID 112 (L): 2.226 -0.101 ----- -2.068 -2.825 0.223 RESID 113 (G): 1.099 ----- ----- -2.229 ----- 0.272 RESID 114 (E): 0.157 -0.265 ----- -3.575 -5.201 0.091 RESID 115 (K): -0.838 -0.196 ----- -2.956 -3.449 -0.115 RESID 116 (L): -0.718 -0.113 ----- -2.322 -3.921 -0.523 RESID 117 (T): 0.673 ----- ----- -2.565 -2.370 0.349 RESID 118 (D): -0.588 -0.345 ----- -2.531 -4.087 -0.033 RESID 119 (E): 0.432 -0.162 ----- -1.698 -3.195 -0.190 RESID 120 (E): 1.796 -0.298 ----- -1.866 -2.275 -0.233 RESID 121 (V): -0.630 -0.146 ----- -2.517 -3.074 0.577 RESID 122 (D): 0.878 -0.145 ----- -2.902 -3.307 0.109 RESID 123 (E): 0.983 -0.252 ----- -1.653 -3.401 0.385 RESID 124 (M): 2.642 -0.404 ----- -0.973 -3.796 -0.023 RESID 125 (I): -3.194 -0.669 ----- -2.953 -3.785 -0.010 RESID 126 (R): -2.221 -0.214 ----- -2.204 -2.716 0.032 RESID 127 (E): -0.862 -0.379 ----- -1.860 -3.009 -0.666 RESID 128 (A): -3.410 -0.152 ----- -3.910 -1.041 -0.294 RESID 129 (D): -3.086 -0.219 ----- -3.252 -2.089 -0.951 RESID 130 (I): 7.671 -0.246 ----- -2.703 -2.376 0.026 RESID 131 (D): -4.060 -0.269 ----- -2.649 -3.491 -0.185 RESID 132 (G): -0.417 ----- ----- -1.739 ----- -0.963 RESID 133 (D): 1.701 -0.195 ----- -2.448 ----- 0.181 RESID 134 (G): 5.203 ----- ----- -2.077 ----- 2.125 RESID 135 (Q): -3.384 -0.365 ----- -3.316 -2.916 -0.066 RESID 136 (V): 3.842 0.632 ----- -1.655 -1.994 0.200 RESID 137 (N): 4.452 -0.110 ----- -4.009 -4.726 0.735 RESID 138 (Y): -1.777 0.030 ----- -2.875 -3.238 -1.154 RESID 139 (E): -0.045 -0.324 ----- -1.951 -3.389 -0.312 RESID 140 (E): 0.103 -0.379 ----- -2.258 -3.234 0.150 RESID 141 (F): 3.032 -0.525 ----- -2.030 -1.624 0.091 RESID 142 (V): -0.390 -0.349 ----- -2.116 -2.939 0.114 RESID 143 (Q): 3.131 -0.226 ----- -1.800 -3.389 0.071 RESID 144 (M): 0.777 -0.256 ----- -1.807 -2.402 -0.082 RESID 145 (M): 0.765 -0.319 ----- -3.075 -4.087 -0.076 RESID 146 (T): -0.953 -0.155 ----- -2.333 -1.856 -0.064 RESID 147 (A): 1.553 -0.355 ----- -1.736 -2.929 0.250 DATA CS_STAT_INFO N RMS: 2.228 ppm Count: 144 Average Difference: -0.237 +/- 2.223 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 151 Average Difference: 0.224 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.555 ppm Count: 143 Average Difference: 2.387 +/- 0.914 ppm DATA CS_STAT_INFO CB RMS: 3.270 ppm Count: 126 Average Difference: 3.052 +/- 1.179 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 144 Average Difference: -0.073 +/- 0.554 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.442 120.442 119.869 0.573 RESID 2 (D): HA 4.453 4.453 4.682 -0.229 RESID 2 (D): CA 51.929 51.929 54.649 -2.720 RESID 2 (D): CB 38.505 38.505 41.941 -3.436 RESID 2 (D): H 8.521 8.521 8.692 -0.171 RESID 3 (Q): N 119.769 119.769 120.575 -0.806 RESID 3 (Q): HA 4.218 4.218 4.562 -0.344 RESID 3 (Q): CA 52.686 52.686 55.151 -2.465 RESID 3 (Q): H 8.199 8.199 7.944 0.255 RESID 4 (L): N 120.939 120.939 124.798 -3.859 RESID 4 (L): HA 4.483 4.483 4.634 -0.151 RESID 4 (L): CA 51.584 51.584 54.462 -2.878 RESID 4 (L): CB 40.561 40.561 42.671 -2.110 RESID 4 (L): H 7.510 7.510 8.412 -0.902 RESID 5 (T): N 112.777 112.777 115.632 -2.855 RESID 5 (T): HA 4.253 4.253 4.395 -0.142 RESID 5 (T): CA 57.873 57.873 61.836 -3.963 RESID 5 (T): CB 68.203 68.203 69.690 -1.487 RESID 5 (T): H 8.576 8.576 8.249 0.327 RESID 6 (E): N 120.254 120.254 120.618 -0.364 RESID 6 (E): HA 3.794 3.794 4.103 -0.309 RESID 6 (E): CA 57.645 57.645 59.068 -1.423 RESID 6 (E): CB 26.286 26.286 29.278 -2.992 RESID 6 (E): H 8.874 8.874 8.713 0.161 RESID 7 (E): N 119.637 119.637 119.087 0.550 RESID 7 (E): HA 3.896 3.896 4.183 -0.287 RESID 7 (E): CA 57.176 57.176 58.898 -1.722 RESID 7 (E): CB 26.054 26.054 29.530 -3.476 RESID 7 (E): H 8.536 8.536 8.364 0.172 RESID 8 (Q): N 120.086 120.086 119.375 0.711 RESID 8 (Q): HA 3.838 3.838 4.290 -0.452 RESID 8 (Q): CA 56.411 56.411 58.212 -1.801 RESID 8 (Q): CB 26.625 26.625 29.126 -2.501 RESID 8 (Q): H 7.499 7.499 7.842 -0.343 RESID 9 (I): N 120.295 120.295 120.278 0.017 RESID 9 (I): HA 3.667 3.667 3.671 -0.004 RESID 9 (I): CA 64.046 64.046 65.396 -1.350 RESID 9 (I): H 8.405 8.405 8.661 -0.256 RESID 10 (A): N 121.503 121.503 120.621 0.882 RESID 10 (A): HA 3.911 3.911 4.117 -0.206 RESID 10 (A): CA 52.657 52.657 55.356 -2.699 RESID 10 (A): CB 14.975 14.975 18.185 -3.210 RESID 10 (A): H 7.949 7.949 7.973 -0.024 RESID 11 (E): N 118.352 118.352 119.269 -0.917 RESID 11 (E): HA 3.838 3.838 4.130 -0.292 RESID 11 (E): CA 56.673 56.673 58.864 -2.191 RESID 11 (E): CB 26.968 26.968 29.582 -2.614 RESID 11 (E): H 7.700 7.700 7.817 -0.117 RESID 12 (F): N 117.277 117.277 120.611 -3.334 RESID 12 (F): HA 4.477 4.477 4.198 0.279 RESID 12 (F): CA 59.655 59.655 62.689 -3.034 RESID 12 (F): CB 35.535 35.535 39.383 -3.848 RESID 12 (F): H 8.211 8.211 8.617 -0.406 RESID 13 (K): N 122.928 122.928 119.111 3.817 RESID 13 (K): HA 3.925 3.925 3.974 -0.049 RESID 13 (K): CA 57.154 57.154 59.422 -2.268 RESID 13 (K): CB 26.169 26.169 32.206 -6.037 RESID 13 (K): H 8.925 8.925 8.113 0.812 RESID 14 (E): N 119.706 119.706 117.821 1.885 RESID 14 (E): HA 3.858 3.858 4.184 -0.326 RESID 14 (E): CA 56.336 56.336 58.674 -2.338 RESID 14 (E): CB 26.283 26.283 29.889 -3.606 RESID 14 (E): H 7.824 7.824 7.758 0.066 RESID 15 (A): N 123.880 123.880 122.472 1.408 RESID 15 (A): HA 3.867 3.867 4.225 -0.358 RESID 15 (A): CA 52.835 52.835 54.261 -1.425 RESID 15 (A): CB 15.203 15.203 18.278 -3.075 RESID 15 (A): H 8.124 8.124 8.157 -0.033 RESID 16 (F): N 118.972 118.972 119.149 -0.177 RESID 16 (F): HA 3.132 3.132 4.131 -0.999 RESID 16 (F): CA 58.983 58.983 59.315 -0.332 RESID 16 (F): CB 36.449 36.449 39.490 -3.041 RESID 16 (F): H 8.446 8.446 8.081 0.365 RESID 17 (S): N 114.737 114.737 114.235 0.502 RESID 17 (S): HA 3.902 3.902 4.304 -0.402 RESID 17 (S): CA 58.999 58.999 60.143 -1.144 RESID 17 (S): CB 60.436 60.436 62.715 -2.279 RESID 17 (S): H 7.874 7.874 7.709 0.165 RESID 18 (L): N 120.225 120.225 121.051 -0.826 RESID 18 (L): HA 3.785 3.785 4.059 -0.274 RESID 18 (L): CA 54.729 54.729 57.205 -2.476 RESID 18 (L): CB 38.162 38.162 42.275 -4.113 RESID 18 (L): H 7.183 7.183 7.283 -0.100 RESID 19 (F): N 112.357 112.357 113.611 -1.254 RESID 19 (F): CA 56.424 56.424 58.708 -2.284 RESID 19 (F): H 6.977 6.977 7.482 -0.505 RESID 20 (D): N 117.274 117.274 120.779 -3.505 RESID 20 (D): HA 4.432 4.432 4.847 -0.415 RESID 20 (D): CA 49.512 49.512 53.052 -3.540 RESID 20 (D): CB 36.677 36.677 39.883 -3.206 RESID 20 (D): H 7.446 7.446 7.596 -0.150 RESID 21 (K): N 124.296 124.296 120.907 3.389 RESID 21 (K): HA 3.838 3.838 4.178 -0.340 RESID 21 (K): CA 55.679 55.679 57.784 -2.105 RESID 21 (K): CB 29.595 29.595 32.381 -2.786 RESID 21 (K): H 7.520 7.520 8.024 -0.504 RESID 22 (D): N 113.761 113.761 119.289 -5.528 RESID 22 (D): HA 4.434 4.434 4.631 -0.197 RESID 22 (D): CA 50.061 50.061 54.540 -4.479 RESID 22 (D): CB 36.563 36.563 41.447 -4.884 RESID 22 (D): H 7.819 7.819 7.996 -0.177 RESID 23 (G): N 108.838 108.838 107.044 1.794 RESID 23 (G): CA 44.305 44.305 45.562 -1.257 RESID 23 (G): H 7.497 7.497 8.885 -1.388 RESID 24 (D): N 120.790 120.790 120.497 0.293 RESID 24 (D): HA 4.350 4.350 4.765 -0.415 RESID 24 (D): CA 50.853 50.853 53.930 -3.077 RESID 24 (D): CB 37.363 37.363 41.521 -4.158 RESID 24 (D): H 8.312 8.312 8.179 0.133 RESID 25 (G): N 112.499 112.499 109.428 3.071 RESID 25 (G): CA 42.420 42.420 45.156 -2.736 RESID 25 (G): H 10.352 10.352 8.187 2.165 RESID 26 (T): N 111.781 111.781 111.463 0.318 RESID 26 (T): HA 5.316 5.316 5.787 -0.471 RESID 26 (T): CA 56.878 56.878 60.419 -3.542 RESID 26 (T): CB 70.031 70.031 72.619 -2.588 RESID 26 (T): H 8.018 8.018 9.052 -1.034 RESID 27 (I): N 126.162 126.162 124.269 1.893 RESID 27 (I): HA 4.658 4.658 4.597 0.061 RESID 27 (I): CA 58.477 58.477 60.248 -1.771 RESID 27 (I): CB 37.572 37.572 39.472 -1.900 RESID 27 (I): H 9.769 9.769 8.700 1.069 RESID 28 (T): N 116.311 116.311 118.381 -2.070 RESID 28 (T): HA 4.669 4.669 5.156 -0.487 RESID 28 (T): CA 56.878 56.878 61.153 -4.275 RESID 28 (T): CB 69.688 69.688 70.462 -0.774 RESID 28 (T): H 8.302 8.302 8.182 0.120 RESID 29 (T): N 112.465 112.465 113.882 -1.417 RESID 29 (T): HA 3.633 3.633 4.022 -0.389 RESID 29 (T): CA 63.820 63.820 66.014 -2.194 RESID 29 (T): CB 65.160 65.160 68.493 -3.333 RESID 29 (T): H 9.078 9.078 8.539 0.539 RESID 30 (K): N 120.792 120.792 120.901 -0.109 RESID 30 (K): HA 3.955 3.955 4.163 -0.208 RESID 30 (K): CA 56.569 56.569 58.860 -2.291 RESID 30 (K): CB 29.595 29.595 31.523 -1.928 RESID 30 (K): H 7.467 7.467 8.287 -0.820 RESID 31 (E): N 121.359 121.359 120.664 0.695 RESID 31 (E): HA 3.906 3.906 4.102 -0.196 RESID 31 (E): CA 56.677 56.677 58.905 -2.228 RESID 31 (E): CB 27.082 27.082 29.480 -2.398 RESID 31 (E): H 7.574 7.574 7.713 -0.139 RESID 32 (L): N 120.087 120.087 120.550 -0.463 RESID 32 (L): HA 4.057 4.057 4.406 -0.349 RESID 32 (L): CA 55.572 55.572 57.794 -2.222 RESID 32 (L): CB 39.852 39.852 42.170 -2.318 RESID 32 (L): H 8.712 8.712 7.791 0.921 RESID 33 (G): N 105.634 105.634 105.066 0.568 RESID 33 (G): CA 45.637 45.637 47.140 -1.503 RESID 33 (G): H 8.696 8.696 7.727 0.969 RESID 34 (T): N 117.265 117.265 118.999 -1.734 RESID 34 (T): HA 3.810 3.810 3.904 -0.094 RESID 34 (T): CA 64.259 64.259 66.778 -2.519 RESID 34 (T): CB 66.033 66.033 68.660 -2.627 RESID 34 (T): H 7.785 7.785 7.800 -0.015 RESID 35 (V): N 121.498 121.498 120.674 0.824 RESID 35 (V): HA 3.401 3.401 3.708 -0.307 RESID 35 (V): CA 64.308 64.308 65.552 -1.244 RESID 35 (V): CB 28.796 28.796 31.624 -2.828 RESID 35 (V): H 7.268 7.268 7.310 -0.042 RESID 36 (M): N 117.302 117.302 117.894 -0.592 RESID 36 (M): HA 3.842 3.842 4.270 -0.428 RESID 36 (M): CA 56.606 56.606 57.279 -0.673 RESID 36 (M): CB 28.453 28.453 31.527 -3.074 RESID 36 (M): H 8.487 8.487 7.562 0.925 RESID 37 (R): N 118.262 118.262 118.784 -0.522 RESID 37 (R): HA 4.657 4.657 4.285 0.372 RESID 37 (R): CA 56.480 56.480 58.913 -2.433 RESID 37 (R): CB 26.740 26.740 30.241 -3.501 RESID 37 (R): H 8.330 8.330 7.830 0.500 RESID 38 (S): N 117.873 117.873 112.491 5.382 RESID 38 (S): H 7.815 7.815 7.415 0.400 RESID 39 (L): N 117.970 117.970 118.467 -0.497 RESID 39 (L): HA 4.072 4.072 4.387 -0.315 RESID 39 (L): CA 51.438 51.438 55.017 -3.579 RESID 39 (L): CB 38.162 38.162 42.072 -3.910 RESID 39 (L): H 7.326 7.326 7.828 -0.502 RESID 40 (G): N 106.755 106.755 105.960 0.795 RESID 40 (G): CA 42.664 42.664 44.779 -2.115 RESID 40 (G): H 7.636 7.636 7.697 -0.061 RESID 41 (Q): N 118.316 118.316 119.787 -1.471 RESID 41 (Q): HA 4.285 4.285 4.575 -0.290 RESID 41 (Q): CA 50.853 50.853 54.274 -3.421 RESID 41 (Q): CB 27.311 27.311 31.876 -4.565 RESID 41 (Q): H 7.827 7.827 8.417 -0.590 RESID 42 (N): N 115.866 115.866 122.200 -6.334 RESID 42 (N): HA 5.013 5.013 5.163 -0.150 RESID 42 (N): CA 48.562 48.562 51.349 -2.788 RESID 42 (N): CB 36.318 36.318 39.916 -3.598 RESID 42 (N): H 8.557 8.557 8.687 -0.130 RESID 44 (T): N 113.035 113.035 113.478 -0.443 RESID 44 (T): HA 4.296 4.296 4.591 -0.295 RESID 44 (T): CA 57.922 57.922 60.184 -2.261 RESID 44 (T): CB 68.317 68.317 71.100 -2.783 RESID 44 (T): H 8.694 8.694 8.108 0.586 RESID 45 (E): N 120.283 120.283 121.071 -0.788 RESID 45 (E): HA 3.896 3.896 4.004 -0.108 RESID 45 (E): CA 57.356 57.356 59.500 -2.144 RESID 45 (E): CB 25.716 25.716 28.941 -3.225 RESID 45 (E): H 8.687 8.687 8.910 -0.223 RESID 46 (A): N 120.685 120.685 120.904 -0.219 RESID 46 (A): HA 3.870 3.870 4.169 -0.299 RESID 46 (A): CA 52.316 52.316 54.567 -2.251 RESID 46 (A): CB 15.089 15.089 18.257 -3.168 RESID 46 (A): H 8.153 8.153 8.244 -0.091 RESID 47 (E): N 118.546 118.546 119.254 -0.708 RESID 47 (E): HA 3.859 3.859 4.144 -0.285 RESID 47 (E): CA 56.508 56.508 59.317 -2.809 RESID 47 (E): CB 26.740 26.740 29.366 -2.626 RESID 47 (E): H 7.554 7.554 7.532 0.022 RESID 48 (L): N 120.085 120.085 119.930 0.155 RESID 48 (L): HA 3.940 3.940 4.092 -0.152 RESID 48 (L): CA 55.368 55.368 57.865 -2.497 RESID 48 (L): CB 39.419 39.419 41.902 -2.483 RESID 48 (L): H 8.247 8.247 8.342 -0.095 RESID 49 (Q): N 118.119 118.119 117.226 0.893 RESID 49 (Q): HA 3.913 3.913 3.993 -0.080 RESID 49 (Q): CA 56.703 56.703 59.062 -2.359 RESID 49 (Q): CB 26.397 26.397 28.441 -2.044 RESID 49 (Q): H 7.891 7.891 7.953 -0.062 RESID 50 (D): N 119.263 119.263 120.694 -1.431 RESID 50 (D): HA 4.179 4.179 4.455 -0.276 RESID 50 (D): CA 54.876 54.876 56.841 -1.965 RESID 50 (D): CB 37.248 37.248 40.984 -3.736 RESID 50 (D): H 7.803 7.803 7.634 0.169 RESID 51 (M): N 120.178 120.178 117.999 2.179 RESID 51 (M): HA 3.966 3.966 4.216 -0.250 RESID 51 (M): CA 57.074 57.074 58.484 -1.410 RESID 51 (M): CB 29.975 29.975 33.112 -3.138 RESID 51 (M): H 7.831 7.831 7.441 0.390 RESID 52 (I): N 116.856 116.856 120.368 -3.512 RESID 52 (I): HA 3.348 3.348 3.734 -0.386 RESID 52 (I): CA 61.675 61.675 63.899 -2.224 RESID 52 (I): CB 33.822 33.822 37.632 -3.810 RESID 52 (I): H 7.703 7.703 7.773 -0.070 RESID 53 (N): N 117.417 117.417 115.118 2.299 RESID 53 (N): HA 4.253 4.253 4.483 -0.230 RESID 53 (N): CA 53.041 53.041 55.717 -2.676 RESID 53 (N): CB 35.078 35.078 38.279 -3.201 RESID 53 (N): H 8.187 8.187 7.961 0.226 RESID 54 (E): N 116.996 116.996 118.477 -1.481 RESID 54 (E): HA 3.859 3.859 4.223 -0.364 RESID 54 (E): CA 55.874 55.874 58.181 -2.307 RESID 54 (E): CB 26.397 26.397 30.370 -3.973 RESID 54 (E): H 7.391 7.391 7.606 -0.215 RESID 55 (V): N 114.596 114.596 114.922 -0.326 RESID 55 (V): HA 3.987 3.987 4.069 -0.082 RESID 55 (V): CA 58.945 58.945 63.011 -4.066 RESID 55 (V): CB 30.738 30.738 32.860 -2.122 RESID 55 (V): H 7.151 7.151 7.540 -0.389 RESID 56 (D): N 119.670 119.670 122.659 -2.989 RESID 56 (D): HA 4.317 4.317 4.425 -0.108 RESID 56 (D): CA 51.356 51.356 55.328 -3.972 RESID 56 (D): CB 37.591 37.591 41.241 -3.650 RESID 56 (D): H 7.913 7.913 8.241 -0.328 RESID 57 (A): N 131.491 131.491 129.228 2.263 RESID 57 (A): HA 4.101 4.101 4.196 -0.095 RESID 57 (A): CA 51.183 51.183 53.834 -2.651 RESID 57 (A): H 8.126 8.126 8.807 -0.681 RESID 58 (D): N 114.255 114.255 117.797 -3.542 RESID 58 (D): HA 4.434 4.434 4.652 -0.218 RESID 58 (D): CA 49.960 49.960 54.684 -4.724 RESID 58 (D): CB 36.563 36.563 41.435 -4.872 RESID 58 (D): H 8.130 8.130 8.224 -0.094 RESID 59 (G): N 108.987 108.987 107.282 1.705 RESID 59 (G): CA 44.296 44.296 45.321 -1.025 RESID 59 (G): H 7.504 7.504 8.320 -0.816 RESID 60 (N): N 118.770 118.770 118.879 -0.109 RESID 60 (N): HA 4.429 4.429 4.878 -0.449 RESID 60 (N): CA 49.859 49.859 52.645 -2.786 RESID 60 (N): CB 34.507 34.507 40.352 -5.845 RESID 60 (N): H 8.095 8.095 8.795 -0.700 RESID 61 (G): N 112.773 112.773 109.047 3.726 RESID 61 (G): CA 42.712 42.712 45.284 -2.572 RESID 61 (G): H 10.280 10.280 8.838 1.442 RESID 62 (T): N 108.117 108.117 110.731 -2.614 RESID 62 (T): HA 4.672 4.672 5.069 -0.397 RESID 62 (T): CA 56.878 56.878 59.731 -2.853 RESID 62 (T): CB 69.688 69.688 71.762 -2.074 RESID 62 (T): H 7.475 7.475 7.697 -0.222 RESID 63 (I): N 122.642 122.642 122.896 -0.254 RESID 63 (I): HA 4.796 4.796 4.423 0.373 RESID 63 (I): CA 57.812 57.812 59.958 -2.146 RESID 63 (I): CB 37.363 37.363 41.483 -4.120 RESID 63 (I): H 8.449 8.449 8.421 0.028 RESID 64 (D): N 128.633 128.633 125.805 2.828 RESID 64 (D): HA 5.316 5.316 5.287 0.029 RESID 64 (D): CA 49.280 49.280 52.969 -3.689 RESID 64 (D): CB 39.761 39.761 43.813 -4.052 RESID 64 (D): H 9.011 9.011 8.454 0.557 RESID 65 (F): N 118.892 118.892 116.568 2.324 RESID 65 (F): HA 3.767 3.767 4.320 -0.553 RESID 65 (F): CA 60.213 60.213 60.569 -0.356 RESID 65 (F): H 8.766 8.766 8.154 0.612 RESID 67 (E): N 118.675 118.675 115.367 3.308 RESID 67 (E): HA 3.837 3.837 4.287 -0.450 RESID 67 (E): CA 56.605 56.605 56.927 -0.322 RESID 67 (E): CB 26.397 26.397 28.632 -2.235 RESID 67 (E): H 7.487 7.487 8.679 -1.192 RESID 68 (F): N 123.182 123.182 120.879 2.303 RESID 68 (F): HA 3.668 3.668 4.291 -0.623 RESID 68 (F): CA 58.429 58.429 61.945 -3.516 RESID 68 (F): CB 37.591 37.591 39.519 -1.928 RESID 68 (F): H 8.066 8.066 7.510 0.556 RESID 69 (L): N 119.530 119.530 112.810 6.720 RESID 69 (L): HA 3.955 3.955 4.239 -0.284 RESID 69 (L): CA 54.774 54.774 56.175 -1.401 RESID 69 (L): CB 39.419 39.419 39.735 -0.316 RESID 69 (L): H 8.672 8.672 8.351 0.321 RESID 70 (T): N 113.765 113.765 115.215 -1.450 RESID 70 (T): HA 3.806 3.806 4.028 -0.222 RESID 70 (T): CA 63.861 63.861 66.437 -2.576 RESID 70 (T): CB 66.147 66.147 68.606 -2.459 RESID 70 (T): H 7.909 7.909 7.203 0.706 RESID 71 (M): N 119.518 119.518 119.919 -0.401 RESID 71 (M): HA 3.881 3.881 4.241 -0.360 RESID 71 (M): CA 56.106 56.106 56.458 -0.352 RESID 71 (M): CB 29.595 29.595 32.066 -2.471 RESID 71 (M): H 7.120 7.120 7.475 -0.355 RESID 72 (M): N 116.280 116.280 118.895 -2.615 RESID 72 (M): HA 3.817 3.817 4.169 -0.352 RESID 72 (M): CA 55.111 55.111 58.993 -3.882 RESID 72 (M): CB 27.892 27.892 32.834 -4.942 RESID 72 (M): H 7.737 7.737 7.784 -0.047 RESID 73 (A): N 119.984 119.984 119.124 0.860 RESID 73 (A): HA 3.838 3.838 4.167 -0.329 RESID 73 (A): CA 51.812 51.812 53.946 -2.134 RESID 73 (A): CB 15.203 15.203 18.391 -3.188 RESID 73 (A): H 8.322 8.322 7.679 0.643 RESID 74 (R): N 116.354 116.354 118.663 -2.309 RESID 74 (R): HA 3.838 3.838 4.134 -0.296 RESID 74 (R): CA 55.957 55.957 59.084 -3.127 RESID 74 (R): CB 25.255 25.255 30.418 -5.162 RESID 74 (R): H 7.264 7.264 7.467 -0.203 RESID 75 (K): N 120.084 120.084 118.579 1.505 RESID 75 (K): HA 3.948 3.948 4.204 -0.256 RESID 75 (K): CA 54.859 54.859 57.936 -3.077 RESID 75 (K): CB 28.681 28.681 32.338 -3.657 RESID 75 (K): H 7.756 7.756 7.517 0.239 RESID 76 (M): N 117.139 117.139 117.684 -0.545 RESID 76 (M): HA 4.168 4.168 4.404 -0.236 RESID 76 (M): CA 54.704 54.704 56.443 -1.739 RESID 76 (M): CB 30.052 30.052 32.451 -2.399 RESID 76 (M): H 7.985 7.985 7.439 0.546 RESID 77 (K): N 116.614 116.614 117.751 -1.137 RESID 77 (K): HA 4.221 4.221 4.430 -0.209 RESID 77 (K): CA 53.184 53.184 56.347 -3.163 RESID 77 (K): CB 26.283 26.283 32.755 -6.472 RESID 77 (K): H 7.275 7.275 7.461 -0.186 RESID 78 (D): N 123.187 123.187 119.347 3.840 RESID 78 (D): HA 4.451 4.451 4.784 -0.333 RESID 78 (D): CA 51.732 51.732 54.888 -3.156 RESID 78 (D): CB 38.391 38.391 42.298 -3.907 RESID 78 (D): H 8.181 8.181 7.716 0.465 RESID 79 (T): N 114.325 114.325 112.107 2.218 RESID 79 (T): HA 4.034 4.034 3.916 0.118 RESID 79 (T): CA 61.322 61.322 64.392 -3.070 RESID 79 (T): CB 66.147 66.147 67.217 -1.070 RESID 79 (T): H 8.377 8.377 8.393 -0.016 RESID 80 (D): N 120.844 120.844 119.904 0.940 RESID 80 (D): HA 4.305 4.305 4.861 -0.556 RESID 80 (D): CA 51.672 51.672 54.442 -2.770 RESID 80 (D): CB 37.591 37.591 41.057 -3.466 RESID 80 (D): H 8.223 8.223 8.534 -0.311 RESID 81 (S): N 115.729 115.729 114.571 1.158 RESID 81 (S): HA 3.911 3.911 4.566 -0.655 RESID 81 (S): CA 57.939 57.939 59.776 -1.837 RESID 81 (S): CB 60.664 60.664 62.809 -2.145 RESID 81 (S): H 7.785 7.785 8.292 -0.507 RESID 82 (E): N 121.960 121.960 122.709 -0.749 RESID 82 (E): HA 3.896 3.896 4.237 -0.341 RESID 82 (E): CA 56.829 56.829 58.731 -1.902 RESID 82 (E): CB 26.625 26.625 29.341 -2.716 RESID 82 (E): H 8.208 8.208 8.575 -0.367 RESID 83 (E): N 118.040 118.040 117.196 0.844 RESID 83 (E): HA 3.838 3.838 4.216 -0.378 RESID 83 (E): CA 55.945 55.945 58.437 -2.492 RESID 83 (E): CB 26.832 26.832 29.321 -2.489 RESID 83 (E): H 7.898 7.898 7.805 0.093 RESID 84 (E): N 118.825 118.825 118.750 0.075 RESID 84 (E): CA 54.758 54.758 58.528 -3.770 RESID 84 (E): CB 30.852 30.852 30.215 0.637 RESID 84 (E): H 8.154 8.154 7.655 0.499 RESID 85 (I): N 119.310 119.310 119.009 0.301 RESID 85 (I): HA 3.767 3.767 3.881 -0.114 RESID 85 (I): CA 59.858 59.858 64.275 -4.417 RESID 85 (I): CB 35.649 35.649 37.675 -2.026 RESID 85 (I): H 7.793 7.793 7.500 0.293 RESID 86 (R): N 120.640 120.640 119.717 0.923 RESID 86 (R): HA 3.925 3.925 4.118 -0.193 RESID 86 (R): CA 57.265 57.265 59.546 -2.281 RESID 86 (R): CB 26.854 26.854 29.429 -2.575 RESID 86 (R): H 8.177 8.177 7.841 0.336 RESID 87 (E): N 119.448 119.448 119.129 0.319 RESID 87 (E): HA 3.852 3.852 4.262 -0.410 RESID 87 (E): CA 56.643 56.643 58.942 -2.299 RESID 87 (E): CB 26.054 26.054 29.444 -3.390 RESID 87 (E): H 7.828 7.828 7.630 0.198 RESID 88 (A): N 122.592 122.592 121.932 0.660 RESID 88 (A): HA 4.028 4.028 4.341 -0.313 RESID 88 (A): CA 52.596 52.596 54.491 -1.895 RESID 88 (A): CB 14.632 14.632 18.511 -3.879 RESID 88 (A): H 8.283 8.283 7.599 0.684 RESID 89 (F): N 119.245 119.245 119.480 -0.235 RESID 89 (F): HA 3.114 3.114 4.115 -1.002 RESID 89 (F): CA 59.545 59.545 61.452 -1.907 RESID 89 (F): CB 36.335 36.335 39.820 -3.485 RESID 89 (F): H 8.423 8.423 8.021 0.402 RESID 90 (R): N 117.455 117.455 118.534 -1.079 RESID 90 (R): HA 3.849 3.849 4.325 -0.476 RESID 90 (R): CA 56.313 56.313 59.029 -2.716 RESID 90 (R): CB 27.197 27.197 29.688 -2.491 RESID 90 (R): H 7.840 7.840 7.878 -0.038 RESID 91 (V): N 118.698 118.698 118.603 0.095 RESID 91 (V): HA 3.252 3.252 3.827 -0.575 RESID 91 (V): CA 63.333 63.333 65.031 -1.698 RESID 91 (V): CB 28.110 28.110 31.454 -3.344 RESID 91 (V): H 7.262 7.262 7.398 -0.136 RESID 92 (F): N 112.495 112.495 118.148 -5.653 RESID 92 (F): HA 3.934 3.934 4.321 -0.387 RESID 92 (F): CA 57.181 57.181 60.381 -3.200 RESID 92 (F): CB 39.419 39.419 40.229 -0.810 RESID 92 (F): H 6.693 6.693 7.448 -0.755 RESID 93 (D): N 117.214 117.214 117.631 -0.417 RESID 93 (D): HA 4.434 4.434 4.702 -0.268 RESID 93 (D): CA 49.781 49.781 53.001 -3.220 RESID 93 (D): CB 36.449 36.449 39.555 -3.106 RESID 93 (D): H 7.954 7.954 8.209 -0.255 RESID 94 (K): N 125.565 125.565 124.137 1.428 RESID 94 (K): HA 3.779 3.779 4.212 -0.433 RESID 94 (K): CA 55.679 55.679 58.650 -2.971 RESID 94 (K): CB 29.595 29.595 32.423 -2.829 RESID 94 (K): H 7.671 7.671 8.156 -0.485 RESID 95 (D): N 114.041 114.041 118.292 -4.251 RESID 95 (D): HA 4.408 4.408 4.646 -0.238 RESID 95 (D): CA 50.213 50.213 53.291 -3.078 RESID 95 (D): CB 36.563 36.563 41.303 -4.739 RESID 95 (D): H 7.944 7.944 7.744 0.200 RESID 96 (G): N 108.849 108.849 107.718 1.131 RESID 96 (G): CA 44.199 44.199 45.849 -1.651 RESID 96 (G): H 7.529 7.529 8.115 -0.586 RESID 97 (N): N 119.410 119.410 118.890 0.520 RESID 97 (N): HA 4.424 4.424 4.586 -0.162 RESID 97 (N): CA 49.683 49.683 53.540 -3.857 RESID 97 (N): CB 36.563 36.563 38.580 -2.017 RESID 97 (N): H 8.234 8.234 8.364 -0.130 RESID 98 (G): N 112.073 112.073 105.510 6.563 RESID 98 (G): CA 42.176 42.176 45.270 -3.094 RESID 98 (G): H 10.298 10.298 8.447 1.851 RESID 99 (Y): N 116.011 116.011 116.786 -0.775 RESID 99 (Y): HA 4.818 4.818 5.066 -0.248 RESID 99 (Y): CA 53.681 53.681 55.226 -1.545 RESID 99 (Y): CB 39.875 39.875 40.806 -0.931 RESID 99 (Y): H 7.497 7.497 7.227 0.270 RESID 100 (I): N 126.793 126.793 121.157 5.636 RESID 100 (I): HA 4.423 4.423 4.289 0.134 RESID 100 (I): CA 58.629 58.629 60.507 -1.878 RESID 100 (I): CB 35.748 35.748 38.042 -2.294 RESID 100 (I): H 9.833 9.833 8.642 1.191 RESID 101 (S): N 123.825 123.825 123.782 0.043 RESID 101 (S): HA 4.657 4.657 4.905 -0.248 RESID 101 (S): CA 53.060 53.060 58.034 -4.974 RESID 101 (S): CB 64.091 64.091 64.562 -0.471 RESID 101 (S): H 8.870 8.870 8.789 0.081 RESID 102 (A): N 122.909 122.909 124.609 -1.700 RESID 102 (A): HA 3.764 3.764 4.082 -0.318 RESID 102 (A): CA 53.050 53.050 55.219 -2.169 RESID 102 (A): CB 14.975 14.975 18.441 -3.466 RESID 102 (A): H 9.209 9.209 8.784 0.425 RESID 103 (A): N 118.692 118.692 119.960 -1.268 RESID 103 (A): HA 3.874 3.874 4.052 -0.178 RESID 103 (A): CA 52.485 52.485 54.703 -2.217 RESID 103 (A): CB 15.203 15.203 18.113 -2.910 RESID 103 (A): H 8.146 8.146 8.460 -0.314 RESID 104 (E): N 120.098 120.098 118.761 1.337 RESID 104 (E): HA 3.863 3.863 4.210 -0.347 RESID 104 (E): CA 56.575 56.575 58.698 -2.123 RESID 104 (E): CB 25.369 25.369 29.373 -4.005 RESID 104 (E): H 7.832 7.832 8.550 -0.718 RESID 105 (L): N 121.466 121.466 120.670 0.796 RESID 105 (L): HA 4.116 4.116 4.039 0.077 RESID 105 (L): CA 55.696 55.696 57.663 -1.967 RESID 105 (L): CB 38.962 38.962 41.945 -2.983 RESID 105 (L): H 8.300 8.300 7.699 0.601 RESID 106 (R): N 118.978 118.978 118.418 0.560 RESID 106 (R): HA 3.852 3.852 3.895 -0.043 RESID 106 (R): CA 57.434 57.434 59.204 -1.770 RESID 106 (R): CB 27.084 27.084 29.743 -2.659 RESID 106 (R): H 8.882 8.882 7.713 1.169 RESID 107 (H): N 118.543 118.543 117.866 0.677 RESID 107 (H): HA 4.200 4.200 4.344 -0.144 RESID 107 (H): CA 56.825 56.825 59.633 -2.808 RESID 107 (H): CB 26.740 26.740 29.637 -2.897 RESID 107 (H): H 7.991 7.991 7.761 0.230 RESID 108 (V): N 118.687 118.687 118.508 0.179 RESID 108 (V): HA 3.092 3.092 3.714 -0.622 RESID 108 (V): CA 64.210 64.210 65.573 -1.363 RESID 108 (V): CB 28.910 28.910 31.754 -2.844 RESID 108 (V): H 7.425 7.425 7.398 0.027 RESID 109 (M): N 115.725 115.725 117.982 -2.257 RESID 109 (M): HA 3.944 3.944 4.304 -0.360 RESID 109 (M): CA 55.212 55.212 57.445 -2.233 RESID 109 (M): CB 27.425 27.425 32.288 -4.863 RESID 109 (M): H 7.972 7.972 7.631 0.341 RESID 110 (T): N 116.999 116.999 114.783 2.216 RESID 110 (T): HA 3.852 3.852 4.469 -0.617 RESID 110 (T): CA 63.918 63.918 64.768 -0.850 RESID 110 (T): CB 65.844 65.844 68.534 -2.690 RESID 110 (T): H 8.691 8.691 8.573 0.118 RESID 111 (N): N 123.893 123.893 120.744 3.149 RESID 111 (N): HA 4.241 4.241 4.597 -0.356 RESID 111 (N): CA 52.949 52.949 55.277 -2.328 RESID 111 (N): CB 34.964 34.964 38.775 -3.811 RESID 111 (N): H 7.911 7.911 8.037 -0.126 RESID 112 (L): N 119.244 119.244 116.598 2.646 RESID 112 (L): HA 4.072 4.072 4.181 -0.109 RESID 112 (L): CA 52.901 52.901 55.079 -2.178 RESID 112 (L): CB 39.533 39.533 42.339 -2.806 RESID 112 (L): H 7.618 7.618 7.324 0.294 RESID 113 (G): N 107.263 107.263 106.118 1.145 RESID 113 (G): CA 42.437 42.437 44.711 -2.274 RESID 113 (G): H 7.743 7.743 7.339 0.404 RESID 114 (E): N 120.073 120.073 118.885 1.188 RESID 114 (E): HA 4.290 4.290 4.569 -0.279 RESID 114 (E): CA 51.526 51.526 54.776 -3.251 RESID 114 (E): CB 27.539 27.539 32.939 -5.400 RESID 114 (E): H 7.857 7.857 7.857 0.000 RESID 115 (K): N 124.142 124.142 124.041 0.101 RESID 115 (K): HA 4.220 4.220 4.511 -0.291 RESID 115 (K): CA 52.894 52.894 55.642 -2.748 RESID 115 (K): CB 29.481 29.481 32.566 -3.085 RESID 115 (K): H 8.377 8.377 8.516 -0.139 RESID 116 (L): N 125.240 125.240 122.999 2.241 RESID 116 (L): HA 4.472 4.472 4.840 -0.368 RESID 116 (L): CA 51.438 51.438 53.235 -1.797 RESID 116 (L): CB 40.675 40.675 43.033 -2.358 RESID 116 (L): H 8.002 8.002 8.050 -0.048 RESID 117 (T): N 113.520 113.520 109.863 3.657 RESID 117 (T): CA 57.922 57.922 61.139 -3.217 RESID 117 (T): CB 68.352 68.352 70.246 -1.894 RESID 117 (T): H 8.927 8.927 8.064 0.863 RESID 118 (D): N 120.859 120.859 120.880 -0.021 RESID 118 (D): HA 4.043 4.043 4.413 -0.370 RESID 118 (D): CA 55.165 55.165 57.328 -2.163 RESID 118 (D): CB 36.774 36.774 40.861 -4.088 RESID 118 (D): H 8.754 8.754 8.715 0.039 RESID 119 (E): N 119.112 119.112 118.896 0.216 RESID 119 (E): HA 3.927 3.927 4.053 -0.126 RESID 119 (E): CA 57.190 57.190 59.143 -1.953 RESID 119 (E): CB 26.283 26.283 29.436 -3.153 RESID 119 (E): H 8.507 8.507 8.747 -0.240 RESID 120 (E): N 120.059 120.059 117.547 2.512 RESID 120 (E): HA 3.858 3.858 4.337 -0.479 RESID 120 (E): CA 56.459 56.459 58.287 -1.828 RESID 120 (E): CB 27.517 27.517 29.798 -2.281 RESID 120 (E): H 7.809 7.809 7.638 0.171 RESID 121 (V): N 120.512 120.512 119.070 1.442 RESID 121 (V): HA 3.472 3.472 3.814 -0.342 RESID 121 (V): CA 64.082 64.082 65.652 -1.570 RESID 121 (V): CB 28.567 28.567 31.890 -3.323 RESID 121 (V): H 7.898 7.898 7.174 0.724 RESID 122 (D): N 119.857 119.857 120.293 -0.436 RESID 122 (D): HA 4.168 4.168 4.313 -0.145 RESID 122 (D): CA 54.906 54.906 57.849 -2.943 RESID 122 (D): CB 37.477 37.477 40.820 -3.343 RESID 122 (D): H 7.897 7.897 8.176 -0.279 RESID 123 (E): N 119.630 119.630 118.460 1.170 RESID 123 (E): HA 3.838 3.838 4.065 -0.227 RESID 123 (E): CA 57.077 57.077 58.734 -1.657 RESID 123 (E): CB 26.169 26.169 29.671 -3.502 RESID 123 (E): H 7.963 7.963 7.711 0.252 RESID 124 (M): N 119.144 119.144 117.458 1.686 RESID 124 (M): HA 3.859 3.859 4.272 -0.413 RESID 124 (M): CA 56.508 56.508 57.284 -0.776 RESID 124 (M): CB 29.253 29.253 32.763 -3.510 RESID 124 (M): H 7.631 7.631 7.860 -0.229 RESID 125 (I): N 117.557 117.557 120.368 -2.811 RESID 125 (I): HA 3.284 3.284 3.900 -0.616 RESID 125 (I): CA 61.139 61.139 65.337 -4.198 RESID 125 (I): CB 34.050 34.050 37.861 -3.811 RESID 125 (I): H 7.669 7.669 7.398 0.271 RESID 126 (R): N 118.414 118.414 119.239 -0.825 RESID 126 (R): HA 3.858 3.858 4.146 -0.288 RESID 126 (R): CA 56.802 56.802 58.698 -1.896 RESID 126 (R): CB 27.425 27.425 29.797 -2.373 RESID 126 (R): H 7.952 7.952 7.540 0.412 RESID 127 (E): N 116.143 116.143 118.457 -2.314 RESID 127 (E): HA 3.858 3.858 4.283 -0.425 RESID 127 (E): CA 56.215 56.215 58.019 -1.804 RESID 127 (E): CB 27.197 27.197 30.222 -3.025 RESID 127 (E): H 7.294 7.294 7.930 -0.636 RESID 128 (A): N 116.994 116.994 120.616 -3.622 RESID 128 (A): HA 4.453 4.453 4.614 -0.161 RESID 128 (A): CA 48.172 48.172 51.922 -3.750 RESID 128 (A): CB 19.772 19.772 20.825 -1.053 RESID 128 (A): H 7.110 7.110 7.397 -0.287 RESID 129 (D): N 117.846 117.846 120.878 -3.032 RESID 129 (D): HA 4.442 4.442 4.652 -0.210 RESID 129 (D): CA 51.633 51.633 54.803 -3.170 RESID 129 (D): CB 38.505 38.505 40.730 -2.225 RESID 129 (D): H 7.508 7.508 8.396 -0.888 RESID 130 (I): N 128.118 128.118 121.524 6.594 RESID 130 (I): HA 3.750 3.750 4.063 -0.313 RESID 130 (I): CA 60.583 60.583 63.291 -2.708 RESID 130 (I): CB 35.763 35.763 38.015 -2.252 RESID 130 (I): H 8.168 8.168 8.330 -0.162 RESID 131 (D): N 116.572 116.572 120.534 -3.962 RESID 131 (D): HA 4.296 4.296 4.591 -0.295 RESID 131 (D): CA 51.122 51.122 53.789 -2.667 RESID 131 (D): CB 37.477 37.477 41.257 -3.780 RESID 131 (D): H 8.136 8.136 8.351 -0.215 RESID 132 (G): N 108.411 108.411 109.138 -0.727 RESID 132 (G): CA 44.507 44.507 45.852 -1.345 RESID 132 (G): H 7.460 7.460 8.363 -0.903 RESID 133 (D): N 120.424 120.424 120.015 0.409 RESID 133 (D): HA 4.296 4.296 4.525 -0.229 RESID 133 (D): CA 50.853 50.853 53.148 -2.295 RESID 133 (D): H 8.177 8.177 7.920 0.257 RESID 134 (G): N 112.396 112.396 108.037 4.359 RESID 134 (G): CA 43.053 43.053 45.240 -2.187 RESID 134 (G): H 10.043 10.043 8.157 1.886 RESID 135 (Q): N 115.588 115.588 118.232 -2.644 RESID 135 (Q): HA 4.804 4.804 4.997 -0.193 RESID 135 (Q): CA 50.415 50.415 53.630 -3.215 RESID 135 (Q): CB 30.281 30.281 33.604 -3.323 RESID 135 (Q): H 7.866 7.866 7.943 -0.077 RESID 136 (V): N 124.910 124.910 120.393 4.517 RESID 136 (V): HA 4.999 4.999 4.267 0.732 RESID 136 (V): CA 58.707 58.707 61.302 -2.595 RESID 136 (V): CB 31.080 31.080 32.764 -1.684 RESID 136 (V): H 8.856 8.856 8.728 0.128 RESID 137 (N): N 129.009 129.009 124.769 4.240 RESID 137 (N): HA 5.173 5.173 5.225 -0.052 RESID 137 (N): CA 48.083 48.083 51.977 -3.894 RESID 137 (N): CB 35.634 35.634 40.998 -5.364 RESID 137 (N): H 9.390 9.390 8.801 0.589 RESID 138 (Y): N 118.471 118.471 124.270 -5.799 RESID 138 (Y): HA 4.478 4.478 4.313 0.165 RESID 138 (Y): CA 59.799 59.799 62.632 -2.833 RESID 138 (Y): CB 35.535 35.535 38.949 -3.414 RESID 138 (Y): H 8.075 8.075 9.354 -1.279 RESID 139 (E): N 118.535 118.535 117.761 0.774 RESID 139 (E): HA 3.838 3.838 4.127 -0.289 RESID 139 (E): CA 57.532 57.532 60.203 -2.671 RESID 139 (E): CB 25.940 25.940 28.497 -2.557 RESID 139 (E): H 7.925 7.925 8.891 -0.966 RESID 140 (E): N 119.583 119.583 119.132 0.451 RESID 140 (E): HA 3.849 3.849 4.231 -0.382 RESID 140 (E): CA 56.082 56.082 58.206 -2.124 RESID 140 (E): CB 26.511 26.511 29.252 -2.741 RESID 140 (E): H 8.664 8.664 8.692 -0.028 RESID 141 (F): N 123.810 123.810 121.051 2.759 RESID 141 (F): HA 3.721 3.721 4.199 -0.478 RESID 141 (F): CA 59.092 59.092 61.300 -2.208 RESID 141 (F): CB 37.705 37.705 39.176 -1.471 RESID 141 (F): H 8.395 8.395 8.091 0.304 RESID 142 (V): N 118.551 118.551 119.623 -1.072 RESID 142 (V): HA 3.092 3.092 3.491 -0.399 RESID 142 (V): CA 64.182 64.182 66.228 -2.046 RESID 142 (V): CB 28.796 28.796 31.765 -2.969 RESID 142 (V): H 8.484 8.484 8.562 -0.078 RESID 143 (Q): N 119.672 119.672 117.403 2.269 RESID 143 (Q): HA 3.838 3.838 4.029 -0.191 RESID 143 (Q): CA 56.273 56.273 58.204 -1.931 RESID 143 (Q): CB 24.912 24.912 28.630 -3.718 RESID 143 (Q): H 7.803 7.803 7.628 0.175 RESID 144 (M): N 116.710 116.710 117.128 -0.418 RESID 144 (M): HA 3.943 3.943 4.049 -0.106 RESID 144 (M): CA 55.387 55.387 57.981 -2.594 RESID 144 (M): CB 29.709 29.709 32.295 -2.586 RESID 144 (M): H 7.322 7.322 7.344 -0.022 RESID 145 (M): N 114.879 114.879 116.694 -1.815 RESID 145 (M): HA 4.062 4.062 4.342 -0.280 RESID 145 (M): CA 53.291 53.291 57.984 -4.693 RESID 145 (M): CB 29.253 29.253 33.670 -4.417 RESID 145 (M): H 7.467 7.467 7.596 -0.129 RESID 146 (T): N 108.698 108.698 110.286 -1.588 RESID 146 (T): HA 4.136 4.136 4.394 -0.258 RESID 146 (T): CA 59.201 59.201 61.713 -2.512 RESID 146 (T): CB 67.404 67.404 69.672 -2.268 RESID 146 (T): H 7.551 7.551 7.548 0.003 RESID 147 (A): N 126.669 126.669 125.331 1.338 RESID 147 (A): HA 4.145 4.145 4.393 -0.248 RESID 147 (A): CA 50.073 50.073 51.904 -1.831 RESID 147 (A): CB 16.345 16.345 20.102 -3.757 RESID 147 (A): H 7.596 7.596 7.211 0.385 N HA C CA CB H RESID 3 (Q): -0.806 -0.344 ----- -2.465 ----- 0.255 RESID 4 (L): -3.859 -0.151 ----- -2.878 -2.110 -0.902 RESID 5 (T): -2.855 -0.142 ----- -3.963 -1.487 0.327 RESID 6 (E): -0.364 -0.309 ----- -1.423 -2.992 0.161 RESID 7 (E): 0.550 -0.287 ----- -1.722 -3.476 0.172 RESID 8 (Q): 0.711 -0.452 ----- -1.801 -2.501 -0.343 RESID 9 (I): 0.017 -0.004 ----- -1.350 ----- -0.256 RESID 10 (A): 0.882 -0.206 ----- -2.699 -3.210 -0.024 RESID 11 (E): -0.917 -0.292 ----- -2.191 -2.614 -0.117 RESID 12 (F): -3.334 0.279 ----- -3.034 -3.848 -0.406 RESID 13 (K): 3.817 -0.049 ----- -2.268 -6.037 0.812 RESID 14 (E): 1.885 -0.326 ----- -2.338 -3.606 0.066 RESID 15 (A): 1.408 -0.358 ----- -1.425 -3.075 -0.033 RESID 16 (F): -0.177 -0.999 ----- -0.332 -3.041 0.365 RESID 17 (S): 0.502 -0.402 ----- -1.144 -2.279 0.165 RESID 18 (L): -0.826 -0.274 ----- -2.476 -4.113 -0.100 RESID 19 (F): -1.254 ----- ----- -2.284 ----- -0.505 RESID 20 (D): -3.505 -0.415 ----- -3.540 -3.206 -0.150 RESID 21 (K): 3.389 -0.340 ----- -2.105 -2.786 -0.504 RESID 22 (D): -5.528 -0.197 ----- -4.479 -4.884 -0.177 RESID 23 (G): 1.794 ----- ----- -1.257 ----- -1.388 RESID 24 (D): 0.293 -0.415 ----- -3.077 -4.158 0.133 RESID 25 (G): 3.071 ----- ----- -2.736 ----- 2.165 RESID 26 (T): 0.318 -0.471 ----- -3.542 -2.588 -1.034 RESID 27 (I): 1.893 0.061 ----- -1.771 -1.900 1.069 RESID 28 (T): -2.070 -0.487 ----- -4.275 -0.774 0.120 RESID 29 (T): -1.417 -0.389 ----- -2.194 -3.333 0.539 RESID 30 (K): -0.109 -0.208 ----- -2.291 -1.928 -0.820 RESID 31 (E): 0.695 -0.196 ----- -2.228 -2.398 -0.139 RESID 32 (L): -0.463 -0.349 ----- -2.222 -2.318 0.921 RESID 33 (G): 0.568 ----- ----- -1.503 ----- 0.969 RESID 34 (T): -1.734 -0.094 ----- -2.519 -2.627 -0.015 RESID 35 (V): 0.824 -0.307 ----- -1.244 -2.828 -0.042 RESID 36 (M): -0.592 -0.428 ----- -0.673 -3.074 0.925 RESID 37 (R): -0.522 0.372 ----- -2.433 -3.501 0.500 RESID 38 (S): 5.382 ----- ----- ----- ----- 0.400 RESID 39 (L): -0.497 -0.315 ----- -3.579 -3.910 -0.502 RESID 40 (G): 0.795 ----- ----- -2.115 ----- -0.061 RESID 41 (Q): -1.471 -0.290 ----- -3.421 -4.565 -0.590 RESID 42 (N): -6.334 -0.150 ----- -2.788 -3.598 -0.130 RESID 44 (T): -0.443 -0.295 ----- -2.261 -2.783 0.586 RESID 45 (E): -0.788 -0.108 ----- -2.144 -3.225 -0.223 RESID 46 (A): -0.219 -0.299 ----- -2.251 -3.168 -0.091 RESID 47 (E): -0.708 -0.285 ----- -2.809 -2.626 0.022 RESID 48 (L): 0.155 -0.152 ----- -2.497 -2.483 -0.095 RESID 49 (Q): 0.893 -0.080 ----- -2.359 -2.044 -0.062 RESID 50 (D): -1.431 -0.276 ----- -1.965 -3.736 0.169 RESID 51 (M): 2.179 -0.250 ----- -1.410 -3.138 0.390 RESID 52 (I): -3.512 -0.386 ----- -2.224 -3.810 -0.070 RESID 53 (N): 2.299 -0.230 ----- -2.676 -3.201 0.226 RESID 54 (E): -1.481 -0.364 ----- -2.307 -3.973 -0.215 RESID 55 (V): -0.326 -0.082 ----- -4.066 -2.122 -0.389 RESID 56 (D): -2.989 -0.108 ----- -3.972 -3.650 -0.328 RESID 57 (A): 2.263 -0.095 ----- -2.651 ----- -0.681 RESID 58 (D): -3.542 -0.218 ----- -4.724 -4.872 -0.094 RESID 59 (G): 1.705 ----- ----- -1.025 ----- -0.816 RESID 60 (N): -0.109 -0.449 ----- -2.786 -5.845 -0.700 RESID 61 (G): 3.726 ----- ----- -2.572 ----- 1.442 RESID 62 (T): -2.614 -0.397 ----- -2.853 -2.074 -0.222 RESID 63 (I): -0.254 0.373 ----- -2.146 -4.120 0.028 RESID 64 (D): 2.828 0.029 ----- -3.689 -4.052 0.557 RESID 65 (F): 2.324 -0.553 ----- -0.356 ----- 0.612 RESID 67 (E): 3.308 -0.450 ----- -0.322 -2.235 -1.192 RESID 68 (F): 2.303 -0.623 ----- -3.516 -1.928 0.556 RESID 69 (L): 6.720 -0.284 ----- -1.401 -0.316 0.321 RESID 70 (T): -1.450 -0.222 ----- -2.576 -2.459 0.706 RESID 71 (M): -0.401 -0.360 ----- -0.352 -2.471 -0.355 RESID 72 (M): -2.615 -0.352 ----- -3.882 -4.942 -0.047 RESID 73 (A): 0.860 -0.329 ----- -2.134 -3.188 0.643 RESID 74 (R): -2.309 -0.296 ----- -3.127 -5.162 -0.203 RESID 75 (K): 1.505 -0.256 ----- -3.077 -3.657 0.239 RESID 76 (M): -0.545 -0.236 ----- -1.739 -2.399 0.546 RESID 77 (K): -1.137 -0.209 ----- -3.163 -6.472 -0.186 RESID 78 (D): 3.840 -0.333 ----- -3.156 -3.907 0.465 RESID 79 (T): 2.218 0.118 ----- -3.070 -1.070 -0.016 RESID 80 (D): 0.940 -0.556 ----- -2.770 -3.466 -0.311 RESID 81 (S): 1.158 -0.655 ----- -1.837 -2.145 -0.507 RESID 82 (E): -0.749 -0.341 ----- -1.902 -2.716 -0.367 RESID 83 (E): 0.844 -0.378 ----- -2.492 -2.489 0.093 RESID 84 (E): 0.075 ----- ----- -3.770 0.637 0.499 RESID 85 (I): 0.301 -0.114 ----- -4.417 -2.026 0.293 RESID 86 (R): 0.923 -0.193 ----- -2.281 -2.575 0.336 RESID 87 (E): 0.319 -0.410 ----- -2.299 -3.390 0.198 RESID 88 (A): 0.660 -0.313 ----- -1.895 -3.879 0.684 RESID 89 (F): -0.235 -1.002 ----- -1.907 -3.485 0.402 RESID 90 (R): -1.079 -0.476 ----- -2.716 -2.491 -0.038 RESID 91 (V): 0.095 -0.575 ----- -1.698 -3.344 -0.136 RESID 92 (F): -5.653 -0.387 ----- -3.200 -0.810 -0.755 RESID 93 (D): -0.417 -0.268 ----- -3.220 -3.106 -0.255 RESID 94 (K): 1.428 -0.433 ----- -2.971 -2.829 -0.485 RESID 95 (D): -4.251 -0.238 ----- -3.078 -4.739 0.200 RESID 96 (G): 1.131 ----- ----- -1.651 ----- -0.586 RESID 97 (N): 0.520 -0.162 ----- -3.857 -2.017 -0.130 RESID 98 (G): 6.563 ----- ----- -3.094 ----- 1.851 RESID 99 (Y): -0.775 -0.248 ----- -1.545 -0.931 0.270 RESID 100 (I): 5.636 0.134 ----- -1.878 -2.294 1.191 RESID 101 (S): 0.043 -0.248 ----- -4.974 -0.471 0.081 RESID 102 (A): -1.700 -0.318 ----- -2.169 -3.466 0.425 RESID 103 (A): -1.268 -0.178 ----- -2.217 -2.910 -0.314 RESID 104 (E): 1.337 -0.347 ----- -2.123 -4.005 -0.718 RESID 105 (L): 0.796 0.077 ----- -1.967 -2.983 0.601 RESID 106 (R): 0.560 -0.043 ----- -1.770 -2.659 1.169 RESID 107 (H): 0.677 -0.144 ----- -2.808 -2.897 0.230 RESID 108 (V): 0.179 -0.622 ----- -1.363 -2.844 0.027 RESID 109 (M): -2.257 -0.360 ----- -2.233 -4.863 0.341 RESID 110 (T): 2.216 -0.617 ----- -0.850 -2.690 0.118 RESID 111 (N): 3.149 -0.356 ----- -2.328 -3.811 -0.126 RESID 112 (L): 2.646 -0.109 ----- -2.178 -2.806 0.294 RESID 113 (G): 1.145 ----- ----- -2.274 ----- 0.404 RESID 114 (E): 1.188 -0.279 ----- -3.251 -5.400 0.000 RESID 115 (K): 0.101 -0.291 ----- -2.748 -3.085 -0.139 RESID 116 (L): 2.241 -0.368 ----- -1.797 -2.358 -0.048 RESID 117 (T): 3.657 ----- ----- -3.217 -1.894 0.863 RESID 118 (D): -0.021 -0.370 ----- -2.163 -4.088 0.039 RESID 119 (E): 0.216 -0.126 ----- -1.953 -3.153 -0.240 RESID 120 (E): 2.512 -0.479 ----- -1.828 -2.281 0.171 RESID 121 (V): 1.442 -0.342 ----- -1.570 -3.323 0.724 RESID 122 (D): -0.436 -0.145 ----- -2.943 -3.343 -0.279 RESID 123 (E): 1.170 -0.227 ----- -1.657 -3.502 0.252 RESID 124 (M): 1.686 -0.413 ----- -0.776 -3.510 -0.229 RESID 125 (I): -2.811 -0.616 ----- -4.198 -3.811 0.271 RESID 126 (R): -0.825 -0.288 ----- -1.896 -2.373 0.412 RESID 127 (E): -2.314 -0.425 ----- -1.804 -3.025 -0.636 RESID 128 (A): -3.622 -0.161 ----- -3.750 -1.053 -0.287 RESID 129 (D): -3.032 -0.210 ----- -3.170 -2.225 -0.888 RESID 130 (I): 6.594 -0.313 ----- -2.708 -2.252 -0.162 RESID 131 (D): -3.962 -0.295 ----- -2.667 -3.780 -0.215 RESID 132 (G): -0.727 ----- ----- -1.345 ----- -0.903 RESID 133 (D): 0.409 -0.229 ----- -2.295 ----- 0.257 RESID 134 (G): 4.359 ----- ----- -2.187 ----- 1.886 RESID 135 (Q): -2.644 -0.193 ----- -3.215 -3.323 -0.077 RESID 136 (V): 4.517 0.732 ----- -2.595 -1.684 0.128 RESID 137 (N): 4.240 -0.052 ----- -3.894 -5.364 0.589 RESID 138 (Y): -5.799 0.165 ----- -2.833 -3.414 -1.279 RESID 139 (E): 0.774 -0.289 ----- -2.671 -2.557 -0.966 RESID 140 (E): 0.451 -0.382 ----- -2.124 -2.741 -0.028 RESID 141 (F): 2.759 -0.478 ----- -2.208 -1.471 0.304 RESID 142 (V): -1.072 -0.399 ----- -2.046 -2.969 -0.078 RESID 143 (Q): 2.269 -0.191 ----- -1.931 -3.718 0.175 RESID 144 (M): -0.418 -0.106 ----- -2.594 -2.586 -0.022 RESID 145 (M): -1.815 -0.280 ----- -4.693 -4.417 -0.129 RESID 146 (T): -1.588 -0.258 ----- -2.512 -2.268 0.003 RESID 147 (A): 1.338 -0.248 ----- -1.831 -3.757 0.385 DATA CS_STAT_INFO N RMS: 2.398 ppm Count: 144 Average Difference: -0.200 +/- 2.398 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 151 Average Difference: 0.215 +/- 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: 2.615 ppm Count: 143 Average Difference: 2.452 +/- 0.914 ppm DATA CS_STAT_INFO CB RMS: 3.241 ppm Count: 126 Average Difference: 3.036 +/- 1.137 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 144 Average Difference: -0.056 +/- 0.570 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.442 120.442 121.101 -0.659 RESID 2 (D): HA 4.453 4.453 4.679 -0.226 RESID 2 (D): CA 51.929 51.929 54.378 -2.449 RESID 2 (D): CB 38.505 38.505 41.615 -3.110 RESID 2 (D): H 8.521 8.521 8.636 -0.115 RESID 3 (Q): N 119.769 119.769 119.323 0.446 RESID 3 (Q): HA 4.218 4.218 4.409 -0.191 RESID 3 (Q): CA 52.686 52.686 55.227 -2.541 RESID 3 (Q): H 8.199 8.199 7.859 0.340 RESID 4 (L): N 120.939 120.939 124.650 -3.711 RESID 4 (L): HA 4.483 4.483 4.554 -0.071 RESID 4 (L): CA 51.584 51.584 54.694 -3.110 RESID 4 (L): CB 40.561 40.561 43.052 -2.491 RESID 4 (L): H 7.510 7.510 8.622 -1.112 RESID 5 (T): N 112.777 112.777 115.215 -2.438 RESID 5 (T): HA 4.253 4.253 4.486 -0.233 RESID 5 (T): CA 57.873 57.873 61.411 -3.538 RESID 5 (T): CB 68.203 68.203 70.056 -1.853 RESID 5 (T): H 8.576 8.576 7.949 0.627 RESID 6 (E): N 120.254 120.254 120.784 -0.530 RESID 6 (E): HA 3.794 3.794 4.056 -0.262 RESID 6 (E): CA 57.645 57.645 58.880 -1.235 RESID 6 (E): CB 26.286 26.286 29.430 -3.144 RESID 6 (E): H 8.874 8.874 8.634 0.240 RESID 7 (E): N 119.637 119.637 119.211 0.426 RESID 7 (E): HA 3.896 3.896 4.207 -0.311 RESID 7 (E): CA 57.176 57.176 58.951 -1.775 RESID 7 (E): CB 26.054 26.054 29.332 -3.278 RESID 7 (E): H 8.536 8.536 8.347 0.189 RESID 8 (Q): N 120.086 120.086 118.569 1.517 RESID 8 (Q): HA 3.838 3.838 4.467 -0.629 RESID 8 (Q): CA 56.411 56.411 58.091 -1.680 RESID 8 (Q): CB 26.625 26.625 29.282 -2.657 RESID 8 (Q): H 7.499 7.499 7.799 -0.300 RESID 9 (I): N 120.295 120.295 119.667 0.628 RESID 9 (I): HA 3.667 3.667 3.834 -0.167 RESID 9 (I): CA 64.046 64.046 64.132 -0.086 RESID 9 (I): H 8.405 8.405 8.805 -0.400 RESID 10 (A): N 121.503 121.503 120.746 0.757 RESID 10 (A): HA 3.911 3.911 4.194 -0.283 RESID 10 (A): CA 52.657 52.657 55.028 -2.371 RESID 10 (A): CB 14.975 14.975 18.131 -3.156 RESID 10 (A): H 7.949 7.949 7.700 0.249 RESID 11 (E): N 118.352 118.352 119.221 -0.869 RESID 11 (E): HA 3.838 3.838 4.170 -0.332 RESID 11 (E): CA 56.673 56.673 58.738 -2.065 RESID 11 (E): CB 26.968 26.968 29.607 -2.639 RESID 11 (E): H 7.700 7.700 7.795 -0.095 RESID 12 (F): N 117.277 117.277 120.268 -2.991 RESID 12 (F): HA 4.477 4.477 4.433 0.044 RESID 12 (F): CA 59.655 59.655 62.379 -2.724 RESID 12 (F): CB 35.535 35.535 39.235 -3.700 RESID 12 (F): H 8.211 8.211 7.772 0.439 RESID 13 (K): N 122.928 122.928 119.404 3.524 RESID 13 (K): HA 3.925 3.925 4.269 -0.344 RESID 13 (K): CA 57.154 57.154 59.531 -2.377 RESID 13 (K): CB 26.169 26.169 32.177 -6.008 RESID 13 (K): H 8.925 8.925 8.019 0.906 RESID 14 (E): N 119.706 119.706 118.043 1.663 RESID 14 (E): HA 3.858 3.858 4.225 -0.367 RESID 14 (E): CA 56.336 56.336 58.633 -2.297 RESID 14 (E): CB 26.283 26.283 30.021 -3.739 RESID 14 (E): H 7.824 7.824 7.881 -0.057 RESID 15 (A): N 123.880 123.880 121.254 2.626 RESID 15 (A): HA 3.867 3.867 4.282 -0.415 RESID 15 (A): CA 52.835 52.835 54.466 -1.631 RESID 15 (A): CB 15.203 15.203 18.958 -3.755 RESID 15 (A): H 8.124 8.124 7.992 0.132 RESID 16 (F): N 118.972 118.972 119.785 -0.813 RESID 16 (F): HA 3.132 3.132 4.025 -0.893 RESID 16 (F): CA 58.983 58.983 59.949 -0.966 RESID 16 (F): CB 36.449 36.449 39.621 -3.172 RESID 16 (F): H 8.446 8.446 8.403 0.043 RESID 17 (S): N 114.737 114.737 113.945 0.792 RESID 17 (S): HA 3.902 3.902 4.338 -0.436 RESID 17 (S): CA 58.999 58.999 60.613 -1.614 RESID 17 (S): CB 60.436 60.436 63.081 -2.645 RESID 17 (S): H 7.874 7.874 7.990 -0.116 RESID 18 (L): N 120.225 120.225 120.977 -0.752 RESID 18 (L): HA 3.785 3.785 4.078 -0.293 RESID 18 (L): CA 54.729 54.729 57.443 -2.714 RESID 18 (L): CB 38.162 38.162 42.218 -4.056 RESID 18 (L): H 7.183 7.183 7.332 -0.149 RESID 19 (F): N 112.357 112.357 114.612 -2.255 RESID 19 (F): CA 56.424 56.424 59.235 -2.811 RESID 19 (F): H 6.977 6.977 7.557 -0.580 RESID 20 (D): N 117.274 117.274 121.114 -3.840 RESID 20 (D): HA 4.432 4.432 4.740 -0.308 RESID 20 (D): CA 49.512 49.512 53.392 -3.880 RESID 20 (D): CB 36.677 36.677 39.793 -3.116 RESID 20 (D): H 7.446 7.446 7.640 -0.194 RESID 21 (K): N 124.296 124.296 120.587 3.709 RESID 21 (K): HA 3.838 3.838 4.216 -0.378 RESID 21 (K): CA 55.679 55.679 57.611 -1.931 RESID 21 (K): CB 29.595 29.595 32.381 -2.786 RESID 21 (K): H 7.520 7.520 7.881 -0.361 RESID 22 (D): N 113.761 113.761 118.252 -4.491 RESID 22 (D): HA 4.434 4.434 4.719 -0.285 RESID 22 (D): CA 50.061 50.061 54.728 -4.667 RESID 22 (D): CB 36.563 36.563 41.655 -5.092 RESID 22 (D): H 7.819 7.819 8.037 -0.218 RESID 23 (G): N 108.838 108.838 107.353 1.485 RESID 23 (G): CA 44.305 44.305 45.852 -1.547 RESID 23 (G): H 7.497 7.497 8.268 -0.771 RESID 24 (D): N 120.790 120.790 120.247 0.543 RESID 24 (D): HA 4.350 4.350 4.728 -0.378 RESID 24 (D): CA 50.853 50.853 54.481 -3.628 RESID 24 (D): CB 37.363 37.363 41.973 -4.610 RESID 24 (D): H 8.312 8.312 8.253 0.059 RESID 25 (G): N 112.499 112.499 109.912 2.587 RESID 25 (G): CA 42.420 42.420 45.101 -2.681 RESID 25 (G): H 10.352 10.352 8.249 2.103 RESID 26 (T): N 111.781 111.781 110.784 0.997 RESID 26 (T): HA 5.316 5.316 5.832 -0.516 RESID 26 (T): CA 56.878 56.878 60.039 -3.162 RESID 26 (T): CB 70.031 70.031 72.550 -2.519 RESID 26 (T): H 8.018 8.018 8.704 -0.686 RESID 27 (I): N 126.162 126.162 124.651 1.511 RESID 27 (I): HA 4.658 4.658 4.474 0.184 RESID 27 (I): CA 58.477 58.477 60.014 -1.537 RESID 27 (I): CB 37.572 37.572 39.429 -1.857 RESID 27 (I): H 9.769 9.769 8.505 1.264 RESID 28 (T): N 116.311 116.311 119.652 -3.341 RESID 28 (T): HA 4.669 4.669 5.020 -0.351 RESID 28 (T): CA 56.878 56.878 60.727 -3.849 RESID 28 (T): CB 69.688 69.688 70.073 -0.385 RESID 28 (T): H 8.302 8.302 8.221 0.081 RESID 29 (T): N 112.465 112.465 113.860 -1.395 RESID 29 (T): HA 3.633 3.633 3.988 -0.355 RESID 29 (T): CA 63.820 63.820 66.180 -2.360 RESID 29 (T): CB 65.160 65.160 68.317 -3.157 RESID 29 (T): H 9.078 9.078 8.584 0.494 RESID 30 (K): N 120.792 120.792 120.871 -0.079 RESID 30 (K): HA 3.955 3.955 4.204 -0.249 RESID 30 (K): CA 56.569 56.569 59.034 -2.465 RESID 30 (K): CB 29.595 29.595 31.417 -1.822 RESID 30 (K): H 7.467 7.467 8.287 -0.820 RESID 31 (E): N 121.359 121.359 120.318 1.041 RESID 31 (E): HA 3.906 3.906 4.092 -0.186 RESID 31 (E): CA 56.677 56.677 58.770 -2.093 RESID 31 (E): CB 27.082 27.082 29.457 -2.375 RESID 31 (E): H 7.574 7.574 7.636 -0.062 RESID 32 (L): N 120.087 120.087 120.577 -0.490 RESID 32 (L): HA 4.057 4.057 4.413 -0.356 RESID 32 (L): CA 55.572 55.572 57.785 -2.213 RESID 32 (L): CB 39.852 39.852 42.179 -2.327 RESID 32 (L): H 8.712 8.712 7.695 1.017 RESID 33 (G): N 105.634 105.634 104.771 0.863 RESID 33 (G): CA 45.637 45.637 47.136 -1.498 RESID 33 (G): H 8.696 8.696 7.727 0.969 RESID 34 (T): N 117.265 117.265 117.264 0.001 RESID 34 (T): HA 3.810 3.810 4.011 -0.201 RESID 34 (T): CA 64.259 64.259 66.443 -2.184 RESID 34 (T): CB 66.033 66.033 68.722 -2.689 RESID 34 (T): H 7.785 7.785 7.623 0.162 RESID 35 (V): N 121.498 121.498 120.599 0.899 RESID 35 (V): HA 3.401 3.401 3.778 -0.377 RESID 35 (V): CA 64.308 64.308 65.416 -1.108 RESID 35 (V): CB 28.796 28.796 31.200 -2.404 RESID 35 (V): H 7.268 7.268 7.259 0.009 RESID 36 (M): N 117.302 117.302 118.849 -1.547 RESID 36 (M): HA 3.842 3.842 4.255 -0.413 RESID 36 (M): CA 56.606 56.606 57.791 -1.185 RESID 36 (M): CB 28.453 28.453 31.512 -3.059 RESID 36 (M): H 8.487 8.487 7.512 0.975 RESID 37 (R): N 118.262 118.262 118.355 -0.093 RESID 37 (R): HA 4.657 4.657 4.151 0.506 RESID 37 (R): CA 56.480 56.480 58.924 -2.444 RESID 37 (R): CB 26.740 26.740 30.045 -3.305 RESID 37 (R): H 8.330 8.330 8.396 -0.066 RESID 38 (S): N 117.873 117.873 111.282 6.591 RESID 38 (S): H 7.815 7.815 7.645 0.170 RESID 39 (L): N 117.970 117.970 117.887 0.083 RESID 39 (L): HA 4.072 4.072 4.362 -0.290 RESID 39 (L): CA 51.438 51.438 54.706 -3.268 RESID 39 (L): CB 38.162 38.162 42.719 -4.557 RESID 39 (L): H 7.326 7.326 7.675 -0.349 RESID 40 (G): N 106.755 106.755 106.128 0.627 RESID 40 (G): CA 42.664 42.664 44.739 -2.075 RESID 40 (G): H 7.636 7.636 8.031 -0.395 RESID 41 (Q): N 118.316 118.316 119.942 -1.626 RESID 41 (Q): HA 4.285 4.285 4.536 -0.251 RESID 41 (Q): CA 50.853 50.853 54.717 -3.864 RESID 41 (Q): CB 27.311 27.311 32.053 -4.742 RESID 41 (Q): H 7.827 7.827 8.354 -0.527 RESID 42 (N): N 115.866 115.866 121.616 -5.750 RESID 42 (N): HA 5.013 5.013 5.030 -0.017 RESID 42 (N): CA 48.562 48.562 51.470 -2.908 RESID 42 (N): CB 36.318 36.318 39.085 -2.767 RESID 42 (N): H 8.557 8.557 8.688 -0.131 RESID 44 (T): N 113.035 113.035 114.071 -1.036 RESID 44 (T): HA 4.296 4.296 4.449 -0.153 RESID 44 (T): CA 57.922 57.922 60.319 -2.397 RESID 44 (T): CB 68.317 68.317 70.285 -1.968 RESID 44 (T): H 8.694 8.694 8.048 0.646 RESID 45 (E): N 120.283 120.283 121.302 -1.019 RESID 45 (E): HA 3.896 3.896 4.045 -0.149 RESID 45 (E): CA 57.356 57.356 59.763 -2.407 RESID 45 (E): CB 25.716 25.716 29.326 -3.610 RESID 45 (E): H 8.687 8.687 8.835 -0.148 RESID 46 (A): N 120.685 120.685 122.029 -1.344 RESID 46 (A): HA 3.870 3.870 4.242 -0.372 RESID 46 (A): CA 52.316 52.316 54.539 -2.223 RESID 46 (A): CB 15.089 15.089 17.954 -2.865 RESID 46 (A): H 8.153 8.153 8.209 -0.056 RESID 47 (E): N 118.546 118.546 117.876 0.670 RESID 47 (E): HA 3.859 3.859 4.192 -0.333 RESID 47 (E): CA 56.508 56.508 58.795 -2.287 RESID 47 (E): CB 26.740 26.740 29.402 -2.662 RESID 47 (E): H 7.554 7.554 8.335 -0.781 RESID 48 (L): N 120.085 120.085 119.979 0.106 RESID 48 (L): HA 3.940 3.940 4.062 -0.122 RESID 48 (L): CA 55.368 55.368 57.679 -2.311 RESID 48 (L): CB 39.419 39.419 42.035 -2.616 RESID 48 (L): H 8.247 8.247 7.995 0.252 RESID 49 (Q): N 118.119 118.119 118.241 -0.122 RESID 49 (Q): HA 3.913 3.913 3.970 -0.057 RESID 49 (Q): CA 56.703 56.703 58.880 -2.177 RESID 49 (Q): CB 26.397 26.397 28.465 -2.068 RESID 49 (Q): H 7.891 7.891 7.731 0.160 RESID 50 (D): N 119.263 119.263 120.698 -1.435 RESID 50 (D): HA 4.179 4.179 4.422 -0.243 RESID 50 (D): CA 54.876 54.876 57.061 -2.185 RESID 50 (D): CB 37.248 37.248 40.852 -3.604 RESID 50 (D): H 7.803 7.803 7.631 0.172 RESID 51 (M): N 120.178 120.178 118.736 1.442 RESID 51 (M): HA 3.966 3.966 4.234 -0.268 RESID 51 (M): CA 57.074 57.074 58.129 -1.055 RESID 51 (M): CB 29.975 29.975 33.003 -3.028 RESID 51 (M): H 7.831 7.831 7.403 0.428 RESID 52 (I): N 116.856 116.856 120.030 -3.174 RESID 52 (I): HA 3.348 3.348 3.730 -0.382 RESID 52 (I): CA 61.675 61.675 64.004 -2.329 RESID 52 (I): CB 33.822 33.822 37.537 -3.715 RESID 52 (I): H 7.703 7.703 7.626 0.077 RESID 53 (N): N 117.417 117.417 116.199 1.218 RESID 53 (N): HA 4.253 4.253 4.480 -0.227 RESID 53 (N): CA 53.041 53.041 55.799 -2.758 RESID 53 (N): CB 35.078 35.078 38.355 -3.277 RESID 53 (N): H 8.187 8.187 8.007 0.180 RESID 54 (E): N 116.996 116.996 117.847 -0.851 RESID 54 (E): HA 3.859 3.859 4.251 -0.392 RESID 54 (E): CA 55.874 55.874 58.537 -2.663 RESID 54 (E): CB 26.397 26.397 30.170 -3.773 RESID 54 (E): H 7.391 7.391 7.996 -0.605 RESID 55 (V): N 114.596 114.596 116.927 -2.331 RESID 55 (V): HA 3.987 3.987 4.037 -0.050 RESID 55 (V): CA 58.945 58.945 63.501 -4.556 RESID 55 (V): CB 30.738 30.738 32.791 -2.053 RESID 55 (V): H 7.151 7.151 7.591 -0.440 RESID 56 (D): N 119.670 119.670 121.585 -1.915 RESID 56 (D): HA 4.317 4.317 4.407 -0.090 RESID 56 (D): CA 51.356 51.356 55.498 -4.142 RESID 56 (D): CB 37.591 37.591 41.162 -3.571 RESID 56 (D): H 7.913 7.913 8.253 -0.340 RESID 57 (A): N 131.491 131.491 129.159 2.332 RESID 57 (A): HA 4.101 4.101 4.232 -0.131 RESID 57 (A): CA 51.183 51.183 53.632 -2.449 RESID 57 (A): H 8.126 8.126 8.675 -0.549 RESID 58 (D): N 114.255 114.255 117.269 -3.014 RESID 58 (D): HA 4.434 4.434 4.691 -0.257 RESID 58 (D): CA 49.960 49.960 55.068 -5.108 RESID 58 (D): CB 36.563 36.563 42.179 -5.616 RESID 58 (D): H 8.130 8.130 8.311 -0.181 RESID 59 (G): N 108.987 108.987 108.724 0.263 RESID 59 (G): CA 44.296 44.296 45.368 -1.072 RESID 59 (G): H 7.504 7.504 8.791 -1.287 RESID 60 (N): N 118.770 118.770 118.696 0.074 RESID 60 (N): HA 4.429 4.429 4.878 -0.449 RESID 60 (N): CA 49.859 49.859 52.753 -2.894 RESID 60 (N): CB 34.507 34.507 40.240 -5.733 RESID 60 (N): H 8.095 8.095 8.447 -0.352 RESID 61 (G): N 112.773 112.773 108.844 3.929 RESID 61 (G): CA 42.712 42.712 45.279 -2.567 RESID 61 (G): H 10.280 10.280 8.399 1.881 RESID 62 (T): N 108.117 108.117 110.477 -2.360 RESID 62 (T): HA 4.672 4.672 5.102 -0.430 RESID 62 (T): CA 56.878 56.878 59.736 -2.858 RESID 62 (T): CB 69.688 69.688 71.928 -2.240 RESID 62 (T): H 7.475 7.475 8.167 -0.692 RESID 63 (I): N 122.642 122.642 122.617 0.025 RESID 63 (I): HA 4.796 4.796 4.409 0.387 RESID 63 (I): CA 57.812 57.812 60.326 -2.514 RESID 63 (I): CB 37.363 37.363 41.143 -3.780 RESID 63 (I): H 8.449 8.449 8.252 0.197 RESID 64 (D): N 128.633 128.633 124.899 3.734 RESID 64 (D): HA 5.316 5.316 5.236 0.080 RESID 64 (D): CA 49.280 49.280 52.857 -3.577 RESID 64 (D): CB 39.761 39.761 44.584 -4.823 RESID 64 (D): H 9.011 9.011 8.565 0.446 RESID 65 (F): N 118.892 118.892 119.285 -0.393 RESID 65 (F): HA 3.767 3.767 4.230 -0.463 RESID 65 (F): CA 60.213 60.213 63.484 -3.271 RESID 65 (F): H 8.766 8.766 8.826 -0.060 RESID 67 (E): N 118.675 118.675 115.549 3.126 RESID 67 (E): HA 3.837 3.837 4.317 -0.480 RESID 67 (E): CA 56.605 56.605 57.396 -0.791 RESID 67 (E): CB 26.397 26.397 28.921 -2.524 RESID 67 (E): H 7.487 7.487 8.727 -1.240 RESID 68 (F): N 123.182 123.182 120.986 2.196 RESID 68 (F): HA 3.668 3.668 4.322 -0.654 RESID 68 (F): CA 58.429 58.429 61.439 -3.010 RESID 68 (F): CB 37.591 37.591 39.504 -1.913 RESID 68 (F): H 8.066 8.066 7.506 0.560 RESID 69 (L): N 119.530 119.530 117.479 2.051 RESID 69 (L): HA 3.955 3.955 4.239 -0.284 RESID 69 (L): CA 54.774 54.774 57.046 -2.272 RESID 69 (L): CB 39.419 39.419 41.482 -2.063 RESID 69 (L): H 8.672 8.672 7.771 0.901 RESID 70 (T): N 113.765 113.765 114.851 -1.086 RESID 70 (T): HA 3.806 3.806 3.991 -0.185 RESID 70 (T): CA 63.861 63.861 66.293 -2.432 RESID 70 (T): CB 66.147 66.147 68.617 -2.470 RESID 70 (T): H 7.909 7.909 7.800 0.109 RESID 71 (M): N 119.518 119.518 119.233 0.285 RESID 71 (M): HA 3.881 3.881 4.196 -0.315 RESID 71 (M): CA 56.106 56.106 56.474 -0.368 RESID 71 (M): CB 29.595 29.595 32.310 -2.715 RESID 71 (M): H 7.120 7.120 7.489 -0.369 RESID 72 (M): N 116.280 116.280 117.515 -1.235 RESID 72 (M): HA 3.817 3.817 4.127 -0.310 RESID 72 (M): CA 55.111 55.111 59.007 -3.896 RESID 72 (M): CB 27.892 27.892 32.738 -4.846 RESID 72 (M): H 7.737 7.737 7.615 0.122 RESID 73 (A): N 119.984 119.984 118.119 1.865 RESID 73 (A): HA 3.838 3.838 4.233 -0.395 RESID 73 (A): CA 51.812 51.812 53.568 -1.756 RESID 73 (A): CB 15.203 15.203 18.328 -3.126 RESID 73 (A): H 8.322 8.322 7.793 0.529 RESID 74 (R): N 116.354 116.354 119.019 -2.665 RESID 74 (R): HA 3.838 3.838 4.152 -0.314 RESID 74 (R): CA 55.957 55.957 58.903 -2.946 RESID 74 (R): CB 25.255 25.255 30.551 -5.296 RESID 74 (R): H 7.264 7.264 7.422 -0.158 RESID 75 (K): N 120.084 120.084 118.388 1.696 RESID 75 (K): HA 3.948 3.948 4.211 -0.263 RESID 75 (K): CA 54.859 54.859 57.402 -2.543 RESID 75 (K): CB 28.681 28.681 32.118 -3.437 RESID 75 (K): H 7.756 7.756 7.860 -0.104 RESID 76 (M): N 117.139 117.139 118.240 -1.101 RESID 76 (M): HA 4.168 4.168 4.404 -0.236 RESID 76 (M): CA 54.704 54.704 56.548 -1.844 RESID 76 (M): CB 30.052 30.052 32.408 -2.356 RESID 76 (M): H 7.985 7.985 7.551 0.434 RESID 77 (K): N 116.614 116.614 117.537 -0.923 RESID 77 (K): HA 4.221 4.221 4.448 -0.227 RESID 77 (K): CA 53.184 53.184 56.678 -3.494 RESID 77 (K): CB 26.283 26.283 32.831 -6.548 RESID 77 (K): H 7.275 7.275 7.572 -0.297 RESID 78 (D): N 123.187 123.187 119.702 3.485 RESID 78 (D): HA 4.451 4.451 4.655 -0.204 RESID 78 (D): CA 51.732 51.732 54.858 -3.126 RESID 78 (D): CB 38.391 38.391 41.228 -2.837 RESID 78 (D): H 8.181 8.181 7.719 0.462 RESID 79 (T): N 114.325 114.325 110.773 3.552 RESID 79 (T): HA 4.034 4.034 3.943 0.091 RESID 79 (T): CA 61.322 61.322 64.292 -2.970 RESID 79 (T): CB 66.147 66.147 66.991 -0.844 RESID 79 (T): H 8.377 8.377 8.411 -0.034 RESID 80 (D): N 120.844 120.844 119.613 1.231 RESID 80 (D): HA 4.305 4.305 4.839 -0.534 RESID 80 (D): CA 51.672 51.672 54.512 -2.840 RESID 80 (D): CB 37.591 37.591 40.881 -3.290 RESID 80 (D): H 8.223 8.223 8.489 -0.266 RESID 81 (S): N 115.729 115.729 114.693 1.036 RESID 81 (S): HA 3.911 3.911 4.330 -0.419 RESID 81 (S): CA 57.939 57.939 59.810 -1.871 RESID 81 (S): CB 60.664 60.664 62.190 -1.526 RESID 81 (S): H 7.785 7.785 8.208 -0.423 RESID 82 (E): N 121.960 121.960 124.006 -2.046 RESID 82 (E): HA 3.896 3.896 4.061 -0.165 RESID 82 (E): CA 56.829 56.829 59.240 -2.411 RESID 82 (E): CB 26.625 26.625 29.331 -2.706 RESID 82 (E): H 8.208 8.208 8.644 -0.436 RESID 83 (E): N 118.040 118.040 116.972 1.068 RESID 83 (E): HA 3.838 3.838 4.171 -0.333 RESID 83 (E): CA 55.945 55.945 58.461 -2.516 RESID 83 (E): CB 26.832 26.832 29.248 -2.416 RESID 83 (E): H 7.898 7.898 7.766 0.132 RESID 84 (E): N 118.825 118.825 120.934 -2.109 RESID 84 (E): CA 54.758 54.758 58.369 -3.611 RESID 84 (E): CB 30.852 30.852 30.104 0.748 RESID 84 (E): H 8.154 8.154 7.902 0.252 RESID 85 (I): N 119.310 119.310 119.626 -0.316 RESID 85 (I): HA 3.767 3.767 3.909 -0.142 RESID 85 (I): CA 59.858 59.858 64.399 -4.541 RESID 85 (I): CB 35.649 35.649 37.937 -2.288 RESID 85 (I): H 7.793 7.793 7.514 0.279 RESID 86 (R): N 120.640 120.640 118.964 1.676 RESID 86 (R): HA 3.925 3.925 3.913 0.012 RESID 86 (R): CA 57.265 57.265 59.261 -1.996 RESID 86 (R): CB 26.854 26.854 29.271 -2.417 RESID 86 (R): H 8.177 8.177 7.737 0.440 RESID 87 (E): N 119.448 119.448 119.517 -0.069 RESID 87 (E): HA 3.852 3.852 4.228 -0.376 RESID 87 (E): CA 56.643 56.643 58.440 -1.797 RESID 87 (E): CB 26.054 26.054 29.598 -3.544 RESID 87 (E): H 7.828 7.828 7.648 0.180 RESID 88 (A): N 122.592 122.592 122.014 0.578 RESID 88 (A): HA 4.028 4.028 4.407 -0.379 RESID 88 (A): CA 52.596 52.596 54.439 -1.843 RESID 88 (A): CB 14.632 14.632 18.598 -3.966 RESID 88 (A): H 8.283 8.283 7.875 0.408 RESID 89 (F): N 119.245 119.245 119.086 0.159 RESID 89 (F): HA 3.114 3.114 3.936 -0.822 RESID 89 (F): CA 59.545 59.545 61.676 -2.131 RESID 89 (F): CB 36.335 36.335 39.629 -3.294 RESID 89 (F): H 8.423 8.423 7.675 0.748 RESID 90 (R): N 117.455 117.455 118.738 -1.283 RESID 90 (R): HA 3.849 3.849 4.337 -0.488 RESID 90 (R): CA 56.313 56.313 59.133 -2.820 RESID 90 (R): CB 27.197 27.197 29.745 -2.548 RESID 90 (R): H 7.840 7.840 7.782 0.058 RESID 91 (V): N 118.698 118.698 118.438 0.260 RESID 91 (V): HA 3.252 3.252 3.842 -0.590 RESID 91 (V): CA 63.333 63.333 65.137 -1.804 RESID 91 (V): CB 28.110 28.110 31.573 -3.463 RESID 91 (V): H 7.262 7.262 7.451 -0.189 RESID 92 (F): N 112.495 112.495 117.429 -4.934 RESID 92 (F): HA 3.934 3.934 4.297 -0.363 RESID 92 (F): CA 57.181 57.181 60.507 -3.326 RESID 92 (F): CB 39.419 39.419 39.986 -0.567 RESID 92 (F): H 6.693 6.693 7.545 -0.852 RESID 93 (D): N 117.214 117.214 118.465 -1.251 RESID 93 (D): HA 4.434 4.434 4.662 -0.228 RESID 93 (D): CA 49.781 49.781 52.374 -2.593 RESID 93 (D): CB 36.449 36.449 39.214 -2.765 RESID 93 (D): H 7.954 7.954 8.059 -0.105 RESID 94 (K): N 125.565 125.565 124.157 1.408 RESID 94 (K): HA 3.779 3.779 4.298 -0.519 RESID 94 (K): CA 55.679 55.679 58.608 -2.929 RESID 94 (K): CB 29.595 29.595 32.533 -2.938 RESID 94 (K): H 7.671 7.671 8.066 -0.395 RESID 95 (D): N 114.041 114.041 116.687 -2.646 RESID 95 (D): HA 4.408 4.408 4.783 -0.375 RESID 95 (D): CA 50.213 50.213 53.694 -3.481 RESID 95 (D): CB 36.563 36.563 41.038 -4.475 RESID 95 (D): H 7.944 7.944 7.874 0.070 RESID 96 (G): N 108.849 108.849 108.000 0.849 RESID 96 (G): CA 44.199 44.199 46.020 -1.821 RESID 96 (G): H 7.529 7.529 7.615 -0.086 RESID 97 (N): N 119.410 119.410 119.527 -0.117 RESID 97 (N): HA 4.424 4.424 4.543 -0.119 RESID 97 (N): CA 49.683 49.683 53.117 -3.434 RESID 97 (N): CB 36.563 36.563 38.663 -2.100 RESID 97 (N): H 8.234 8.234 8.488 -0.254 RESID 98 (G): N 112.073 112.073 106.361 5.712 RESID 98 (G): CA 42.176 42.176 46.027 -3.851 RESID 98 (G): H 10.298 10.298 8.214 2.084 RESID 99 (Y): N 116.011 116.011 114.835 1.176 RESID 99 (Y): HA 4.818 4.818 5.123 -0.305 RESID 99 (Y): CA 53.681 53.681 54.484 -0.804 RESID 99 (Y): CB 39.875 39.875 39.903 -0.028 RESID 99 (Y): H 7.497 7.497 6.945 0.552 RESID 100 (I): N 126.793 126.793 121.272 5.521 RESID 100 (I): HA 4.423 4.423 4.244 0.179 RESID 100 (I): CA 58.629 58.629 60.606 -1.977 RESID 100 (I): CB 35.748 35.748 38.574 -2.826 RESID 100 (I): H 9.833 9.833 7.525 2.308 RESID 101 (S): N 123.825 123.825 123.758 0.067 RESID 101 (S): HA 4.657 4.657 4.977 -0.320 RESID 101 (S): CA 53.060 53.060 58.113 -5.053 RESID 101 (S): CB 64.091 64.091 64.603 -0.512 RESID 101 (S): H 8.870 8.870 8.780 0.090 RESID 102 (A): N 122.909 122.909 124.568 -1.659 RESID 102 (A): HA 3.764 3.764 4.069 -0.304 RESID 102 (A): CA 53.050 53.050 55.145 -2.095 RESID 102 (A): CB 14.975 14.975 18.393 -3.418 RESID 102 (A): H 9.209 9.209 8.684 0.525 RESID 103 (A): N 118.692 118.692 119.766 -1.074 RESID 103 (A): HA 3.874 3.874 3.954 -0.080 RESID 103 (A): CA 52.485 52.485 54.850 -2.365 RESID 103 (A): CB 15.203 15.203 18.193 -2.990 RESID 103 (A): H 8.146 8.146 8.472 -0.326 RESID 104 (E): N 120.098 120.098 118.734 1.364 RESID 104 (E): HA 3.863 3.863 4.371 -0.508 RESID 104 (E): CA 56.575 56.575 58.862 -2.287 RESID 104 (E): CB 25.369 25.369 29.544 -4.175 RESID 104 (E): H 7.832 7.832 8.152 -0.320 RESID 105 (L): N 121.466 121.466 120.516 0.950 RESID 105 (L): HA 4.116 4.116 3.992 0.124 RESID 105 (L): CA 55.696 55.696 57.949 -2.252 RESID 105 (L): CB 38.962 38.962 41.896 -2.934 RESID 105 (L): H 8.300 8.300 7.576 0.724 RESID 106 (R): N 118.978 118.978 118.798 0.180 RESID 106 (R): HA 3.852 3.852 3.901 -0.049 RESID 106 (R): CA 57.434 57.434 59.773 -2.338 RESID 106 (R): CB 27.084 27.084 29.947 -2.863 RESID 106 (R): H 8.882 8.882 7.690 1.192 RESID 107 (H): N 118.543 118.543 117.708 0.835 RESID 107 (H): HA 4.200 4.200 4.288 -0.088 RESID 107 (H): CA 56.825 56.825 59.918 -3.093 RESID 107 (H): CB 26.740 26.740 29.492 -2.752 RESID 107 (H): H 7.991 7.991 7.623 0.368 RESID 108 (V): N 118.687 118.687 117.590 1.097 RESID 108 (V): HA 3.092 3.092 3.666 -0.574 RESID 108 (V): CA 64.210 64.210 65.861 -1.651 RESID 108 (V): CB 28.910 28.910 31.725 -2.815 RESID 108 (V): H 7.425 7.425 7.343 0.082 RESID 109 (M): N 115.725 115.725 117.548 -1.823 RESID 109 (M): HA 3.944 3.944 4.299 -0.355 RESID 109 (M): CA 55.212 55.212 58.740 -3.528 RESID 109 (M): CB 27.425 27.425 32.589 -5.164 RESID 109 (M): H 7.972 7.972 7.441 0.531 RESID 110 (T): N 116.999 116.999 115.933 1.066 RESID 110 (T): HA 3.852 3.852 4.524 -0.672 RESID 110 (T): CA 63.918 63.918 65.628 -1.710 RESID 110 (T): CB 65.844 65.844 68.475 -2.631 RESID 110 (T): H 8.691 8.691 8.598 0.093 RESID 111 (N): N 123.893 123.893 120.497 3.396 RESID 111 (N): HA 4.241 4.241 4.563 -0.322 RESID 111 (N): CA 52.949 52.949 55.079 -2.130 RESID 111 (N): CB 34.964 34.964 38.347 -3.383 RESID 111 (N): H 7.911 7.911 8.016 -0.105 RESID 112 (L): N 119.244 119.244 117.847 1.397 RESID 112 (L): HA 4.072 4.072 4.286 -0.214 RESID 112 (L): CA 52.901 52.901 55.094 -2.193 RESID 112 (L): CB 39.533 39.533 42.254 -2.721 RESID 112 (L): H 7.618 7.618 7.928 -0.310 RESID 113 (G): N 107.263 107.263 107.064 0.199 RESID 113 (G): CA 42.437 42.437 44.753 -2.316 RESID 113 (G): H 7.743 7.743 7.386 0.357 RESID 114 (E): N 120.073 120.073 118.854 1.219 RESID 114 (E): HA 4.290 4.290 4.598 -0.308 RESID 114 (E): CA 51.526 51.526 54.762 -3.236 RESID 114 (E): CB 27.539 27.539 33.040 -5.501 RESID 114 (E): H 7.857 7.857 7.795 0.062 RESID 115 (K): N 124.142 124.142 122.997 1.145 RESID 115 (K): HA 4.220 4.220 4.625 -0.405 RESID 115 (K): CA 52.894 52.894 55.461 -2.567 RESID 115 (K): CB 29.481 29.481 33.503 -4.022 RESID 115 (K): H 8.377 8.377 8.479 -0.102 RESID 116 (L): N 125.240 125.240 124.380 0.860 RESID 116 (L): HA 4.472 4.472 4.583 -0.111 RESID 116 (L): CA 51.438 51.438 53.480 -2.042 RESID 116 (L): CB 40.675 40.675 44.682 -4.007 RESID 116 (L): H 8.002 8.002 8.410 -0.408 RESID 117 (T): N 113.520 113.520 112.772 0.748 RESID 117 (T): CA 57.922 57.922 60.603 -2.681 RESID 117 (T): CB 68.352 68.352 70.438 -2.086 RESID 117 (T): H 8.927 8.927 8.584 0.343 RESID 118 (D): N 120.859 120.859 121.487 -0.628 RESID 118 (D): HA 4.043 4.043 4.381 -0.338 RESID 118 (D): CA 55.165 55.165 57.945 -2.780 RESID 118 (D): CB 36.774 36.774 40.888 -4.114 RESID 118 (D): H 8.754 8.754 8.785 -0.031 RESID 119 (E): N 119.112 119.112 118.783 0.329 RESID 119 (E): HA 3.927 3.927 4.086 -0.159 RESID 119 (E): CA 57.190 57.190 59.035 -1.845 RESID 119 (E): CB 26.283 26.283 29.500 -3.217 RESID 119 (E): H 8.507 8.507 8.769 -0.262 RESID 120 (E): N 120.059 120.059 118.314 1.745 RESID 120 (E): HA 3.858 3.858 4.141 -0.283 RESID 120 (E): CA 56.459 56.459 58.404 -1.945 RESID 120 (E): CB 27.517 27.517 29.732 -2.215 RESID 120 (E): H 7.809 7.809 7.976 -0.167 RESID 121 (V): N 120.512 120.512 119.370 1.142 RESID 121 (V): HA 3.472 3.472 3.728 -0.256 RESID 121 (V): CA 64.082 64.082 66.394 -2.312 RESID 121 (V): CB 28.567 28.567 31.829 -3.262 RESID 121 (V): H 7.898 7.898 7.323 0.575 RESID 122 (D): N 119.857 119.857 119.951 -0.094 RESID 122 (D): HA 4.168 4.168 4.285 -0.117 RESID 122 (D): CA 54.906 54.906 57.762 -2.856 RESID 122 (D): CB 37.477 37.477 40.669 -3.192 RESID 122 (D): H 7.897 7.897 7.904 -0.007 RESID 123 (E): N 119.630 119.630 118.659 0.971 RESID 123 (E): HA 3.838 3.838 4.110 -0.272 RESID 123 (E): CA 57.077 57.077 58.582 -1.505 RESID 123 (E): CB 26.169 26.169 29.654 -3.485 RESID 123 (E): H 7.963 7.963 7.742 0.221 RESID 124 (M): N 119.144 119.144 116.940 2.204 RESID 124 (M): HA 3.859 3.859 4.208 -0.349 RESID 124 (M): CA 56.508 56.508 58.647 -2.139 RESID 124 (M): CB 29.253 29.253 33.197 -3.944 RESID 124 (M): H 7.631 7.631 7.759 -0.128 RESID 125 (I): N 117.557 117.557 119.314 -1.757 RESID 125 (I): HA 3.284 3.284 3.961 -0.677 RESID 125 (I): CA 61.139 61.139 64.194 -3.055 RESID 125 (I): CB 34.050 34.050 37.681 -3.631 RESID 125 (I): H 7.669 7.669 7.422 0.247 RESID 126 (R): N 118.414 118.414 119.835 -1.421 RESID 126 (R): HA 3.858 3.858 4.169 -0.311 RESID 126 (R): CA 56.802 56.802 58.746 -1.944 RESID 126 (R): CB 27.425 27.425 29.725 -2.300 RESID 126 (R): H 7.952 7.952 7.504 0.448 RESID 127 (E): N 116.143 116.143 117.783 -1.640 RESID 127 (E): HA 3.858 3.858 4.318 -0.460 RESID 127 (E): CA 56.215 56.215 58.241 -2.026 RESID 127 (E): CB 27.197 27.197 30.058 -2.861 RESID 127 (E): H 7.294 7.294 8.089 -0.795 RESID 128 (A): N 116.994 116.994 119.992 -2.998 RESID 128 (A): HA 4.453 4.453 4.680 -0.227 RESID 128 (A): CA 48.172 48.172 51.829 -3.657 RESID 128 (A): CB 19.772 19.772 20.803 -1.031 RESID 128 (A): H 7.110 7.110 7.192 -0.082 RESID 129 (D): N 117.846 117.846 121.645 -3.799 RESID 129 (D): HA 4.442 4.442 5.213 -0.771 RESID 129 (D): CA 51.633 51.633 54.280 -2.647 RESID 129 (D): CB 38.505 38.505 40.908 -2.404 RESID 129 (D): H 7.508 7.508 8.578 -1.070 RESID 130 (I): N 128.118 128.118 121.484 6.634 RESID 130 (I): HA 3.750 3.750 4.007 -0.257 RESID 130 (I): CA 60.583 60.583 63.775 -3.192 RESID 130 (I): CB 35.763 35.763 38.026 -2.263 RESID 130 (I): H 8.168 8.168 8.530 -0.362 RESID 131 (D): N 116.572 116.572 118.658 -2.086 RESID 131 (D): HA 4.296 4.296 4.590 -0.294 RESID 131 (D): CA 51.122 51.122 53.353 -2.231 RESID 131 (D): CB 37.477 37.477 40.395 -2.918 RESID 131 (D): H 8.136 8.136 8.084 0.052 RESID 132 (G): N 108.411 108.411 108.716 -0.305 RESID 132 (G): CA 44.507 44.507 46.093 -1.586 RESID 132 (G): H 7.460 7.460 8.336 -0.876 RESID 133 (D): N 120.424 120.424 119.363 1.061 RESID 133 (D): HA 4.296 4.296 4.462 -0.166 RESID 133 (D): CA 50.853 50.853 53.232 -2.379 RESID 133 (D): H 8.177 8.177 7.916 0.261 RESID 134 (G): N 112.396 112.396 107.529 4.867 RESID 134 (G): CA 43.053 43.053 45.110 -2.057 RESID 134 (G): H 10.043 10.043 7.929 2.114 RESID 135 (Q): N 115.588 115.588 118.754 -3.166 RESID 135 (Q): HA 4.804 4.804 5.035 -0.231 RESID 135 (Q): CA 50.415 50.415 54.012 -3.597 RESID 135 (Q): CB 30.281 30.281 32.714 -2.433 RESID 135 (Q): H 7.866 7.866 7.769 0.097 RESID 136 (V): N 124.910 124.910 121.589 3.321 RESID 136 (V): HA 4.999 4.999 4.290 0.709 RESID 136 (V): CA 58.707 58.707 60.193 -1.486 RESID 136 (V): CB 31.080 31.080 32.034 -0.954 RESID 136 (V): H 8.856 8.856 8.680 0.176 RESID 137 (N): N 129.009 129.009 124.779 4.230 RESID 137 (N): HA 5.173 5.173 5.216 -0.043 RESID 137 (N): CA 48.083 48.083 52.472 -4.389 RESID 137 (N): CB 35.634 35.634 40.785 -5.151 RESID 137 (N): H 9.390 9.390 8.615 0.775 RESID 138 (Y): N 118.471 118.471 120.983 -2.512 RESID 138 (Y): HA 4.478 4.478 4.405 0.073 RESID 138 (Y): CA 59.799 59.799 61.869 -2.070 RESID 138 (Y): CB 35.535 35.535 37.405 -1.870 RESID 138 (Y): H 8.075 8.075 9.014 -0.939 RESID 139 (E): N 118.535 118.535 119.813 -1.278 RESID 139 (E): HA 3.838 3.838 4.046 -0.208 RESID 139 (E): CA 57.532 57.532 59.289 -1.758 RESID 139 (E): CB 25.940 25.940 28.644 -2.704 RESID 139 (E): H 7.925 7.925 8.094 -0.169 RESID 140 (E): N 119.583 119.583 119.557 0.026 RESID 140 (E): HA 3.849 3.849 4.159 -0.310 RESID 140 (E): CA 56.082 56.082 58.745 -2.663 RESID 140 (E): CB 26.511 26.511 29.466 -2.955 RESID 140 (E): H 8.664 8.664 8.477 0.187 RESID 141 (F): N 123.810 123.810 120.447 3.363 RESID 141 (F): HA 3.721 3.721 4.219 -0.498 RESID 141 (F): CA 59.092 59.092 61.499 -2.407 RESID 141 (F): CB 37.705 37.705 39.491 -1.786 RESID 141 (F): H 8.395 8.395 8.355 0.040 RESID 142 (V): N 118.551 118.551 117.948 0.603 RESID 142 (V): HA 3.092 3.092 3.732 -0.640 RESID 142 (V): CA 64.182 64.182 66.144 -1.962 RESID 142 (V): CB 28.796 28.796 31.646 -2.850 RESID 142 (V): H 8.484 8.484 8.373 0.111 RESID 143 (Q): N 119.672 119.672 118.207 1.465 RESID 143 (Q): HA 3.838 3.838 4.063 -0.225 RESID 143 (Q): CA 56.273 56.273 58.239 -1.966 RESID 143 (Q): CB 24.912 24.912 28.672 -3.760 RESID 143 (Q): H 7.803 7.803 7.508 0.295 RESID 144 (M): N 116.710 116.710 116.793 -0.083 RESID 144 (M): HA 3.943 3.943 4.103 -0.160 RESID 144 (M): CA 55.387 55.387 58.159 -2.772 RESID 144 (M): CB 29.709 29.709 32.185 -2.477 RESID 144 (M): H 7.322 7.322 7.416 -0.094 RESID 145 (M): N 114.879 114.879 114.917 -0.038 RESID 145 (M): HA 4.062 4.062 4.422 -0.360 RESID 145 (M): CA 53.291 53.291 56.302 -3.011 RESID 145 (M): CB 29.253 29.253 32.913 -3.660 RESID 145 (M): H 7.467 7.467 7.639 -0.172 RESID 146 (T): N 108.698 108.698 109.370 -0.672 RESID 146 (T): HA 4.136 4.136 4.358 -0.222 RESID 146 (T): CA 59.201 59.201 61.581 -2.380 RESID 146 (T): CB 67.404 67.404 69.451 -2.047 RESID 146 (T): H 7.551 7.551 7.605 -0.054 RESID 147 (A): N 126.669 126.669 125.693 0.976 RESID 147 (A): HA 4.145 4.145 4.407 -0.262 RESID 147 (A): CA 50.073 50.073 51.770 -1.698 RESID 147 (A): CB 16.345 16.345 20.215 -3.870 RESID 147 (A): H 7.596 7.596 7.348 0.248 N HA C CA CB H RESID 3 (Q): 0.446 -0.191 ----- -2.541 ----- 0.340 RESID 4 (L): -3.711 -0.071 ----- -3.110 -2.491 -1.112 RESID 5 (T): -2.438 -0.233 ----- -3.538 -1.853 0.627 RESID 6 (E): -0.530 -0.262 ----- -1.235 -3.144 0.240 RESID 7 (E): 0.426 -0.311 ----- -1.775 -3.278 0.189 RESID 8 (Q): 1.517 -0.629 ----- -1.680 -2.657 -0.300 RESID 9 (I): 0.628 -0.167 ----- -0.086 ----- -0.400 RESID 10 (A): 0.757 -0.283 ----- -2.371 -3.156 0.249 RESID 11 (E): -0.869 -0.332 ----- -2.065 -2.639 -0.095 RESID 12 (F): -2.991 0.044 ----- -2.724 -3.700 0.439 RESID 13 (K): 3.524 -0.344 ----- -2.377 -6.008 0.906 RESID 14 (E): 1.663 -0.367 ----- -2.297 -3.739 -0.057 RESID 15 (A): 2.626 -0.415 ----- -1.631 -3.755 0.132 RESID 16 (F): -0.813 -0.893 ----- -0.966 -3.172 0.043 RESID 17 (S): 0.792 -0.436 ----- -1.614 -2.645 -0.116 RESID 18 (L): -0.752 -0.293 ----- -2.714 -4.056 -0.149 RESID 19 (F): -2.255 ----- ----- -2.811 ----- -0.580 RESID 20 (D): -3.840 -0.308 ----- -3.880 -3.116 -0.194 RESID 21 (K): 3.709 -0.378 ----- -1.931 -2.786 -0.361 RESID 22 (D): -4.491 -0.285 ----- -4.667 -5.092 -0.218 RESID 23 (G): 1.485 ----- ----- -1.547 ----- -0.771 RESID 24 (D): 0.543 -0.378 ----- -3.628 -4.610 0.059 RESID 25 (G): 2.587 ----- ----- -2.681 ----- 2.103 RESID 26 (T): 0.997 -0.516 ----- -3.162 -2.519 -0.686 RESID 27 (I): 1.511 0.184 ----- -1.537 -1.857 1.264 RESID 28 (T): -3.341 -0.351 ----- -3.849 -0.385 0.081 RESID 29 (T): -1.395 -0.355 ----- -2.360 -3.157 0.494 RESID 30 (K): -0.079 -0.249 ----- -2.465 -1.822 -0.820 RESID 31 (E): 1.041 -0.186 ----- -2.093 -2.375 -0.062 RESID 32 (L): -0.490 -0.356 ----- -2.213 -2.327 1.017 RESID 33 (G): 0.863 ----- ----- -1.498 ----- 0.969 RESID 34 (T): 0.001 -0.201 ----- -2.184 -2.689 0.162 RESID 35 (V): 0.899 -0.377 ----- -1.108 -2.404 0.009 RESID 36 (M): -1.547 -0.413 ----- -1.185 -3.059 0.975 RESID 37 (R): -0.093 0.506 ----- -2.444 -3.305 -0.066 RESID 38 (S): 6.591 ----- ----- ----- ----- 0.170 RESID 39 (L): 0.083 -0.290 ----- -3.268 -4.557 -0.349 RESID 40 (G): 0.627 ----- ----- -2.075 ----- -0.395 RESID 41 (Q): -1.626 -0.251 ----- -3.864 -4.742 -0.527 RESID 42 (N): -5.750 -0.017 ----- -2.908 -2.767 -0.131 RESID 44 (T): -1.036 -0.153 ----- -2.397 -1.968 0.646 RESID 45 (E): -1.019 -0.149 ----- -2.407 -3.610 -0.148 RESID 46 (A): -1.344 -0.372 ----- -2.223 -2.865 -0.056 RESID 47 (E): 0.670 -0.333 ----- -2.287 -2.662 -0.781 RESID 48 (L): 0.106 -0.122 ----- -2.311 -2.616 0.252 RESID 49 (Q): -0.122 -0.057 ----- -2.177 -2.068 0.160 RESID 50 (D): -1.435 -0.243 ----- -2.185 -3.604 0.172 RESID 51 (M): 1.442 -0.268 ----- -1.055 -3.028 0.428 RESID 52 (I): -3.174 -0.382 ----- -2.329 -3.715 0.077 RESID 53 (N): 1.218 -0.227 ----- -2.758 -3.277 0.180 RESID 54 (E): -0.851 -0.392 ----- -2.663 -3.773 -0.605 RESID 55 (V): -2.331 -0.050 ----- -4.556 -2.053 -0.440 RESID 56 (D): -1.915 -0.090 ----- -4.142 -3.571 -0.340 RESID 57 (A): 2.332 -0.131 ----- -2.449 ----- -0.549 RESID 58 (D): -3.014 -0.257 ----- -5.108 -5.616 -0.181 RESID 59 (G): 0.263 ----- ----- -1.072 ----- -1.287 RESID 60 (N): 0.074 -0.449 ----- -2.894 -5.733 -0.352 RESID 61 (G): 3.929 ----- ----- -2.567 ----- 1.881 RESID 62 (T): -2.360 -0.430 ----- -2.858 -2.240 -0.692 RESID 63 (I): 0.025 0.387 ----- -2.514 -3.780 0.197 RESID 64 (D): 3.734 0.080 ----- -3.577 -4.823 0.446 RESID 65 (F): -0.393 -0.463 ----- -3.271 ----- -0.060 RESID 67 (E): 3.126 -0.480 ----- -0.791 -2.524 -1.240 RESID 68 (F): 2.196 -0.654 ----- -3.010 -1.913 0.560 RESID 69 (L): 2.051 -0.284 ----- -2.272 -2.063 0.901 RESID 70 (T): -1.086 -0.185 ----- -2.432 -2.470 0.109 RESID 71 (M): 0.285 -0.315 ----- -0.368 -2.715 -0.369 RESID 72 (M): -1.235 -0.310 ----- -3.896 -4.846 0.122 RESID 73 (A): 1.865 -0.395 ----- -1.756 -3.126 0.529 RESID 74 (R): -2.665 -0.314 ----- -2.946 -5.296 -0.158 RESID 75 (K): 1.696 -0.263 ----- -2.543 -3.437 -0.104 RESID 76 (M): -1.101 -0.236 ----- -1.844 -2.356 0.434 RESID 77 (K): -0.923 -0.227 ----- -3.494 -6.548 -0.297 RESID 78 (D): 3.485 -0.204 ----- -3.126 -2.837 0.462 RESID 79 (T): 3.552 0.091 ----- -2.970 -0.844 -0.034 RESID 80 (D): 1.231 -0.534 ----- -2.840 -3.290 -0.266 RESID 81 (S): 1.036 -0.419 ----- -1.871 -1.526 -0.423 RESID 82 (E): -2.046 -0.165 ----- -2.411 -2.706 -0.436 RESID 83 (E): 1.068 -0.333 ----- -2.516 -2.416 0.132 RESID 84 (E): -2.109 ----- ----- -3.611 0.748 0.252 RESID 85 (I): -0.316 -0.142 ----- -4.541 -2.288 0.279 RESID 86 (R): 1.676 0.012 ----- -1.996 -2.417 0.440 RESID 87 (E): -0.069 -0.376 ----- -1.797 -3.544 0.180 RESID 88 (A): 0.578 -0.379 ----- -1.843 -3.966 0.408 RESID 89 (F): 0.159 -0.822 ----- -2.131 -3.294 0.748 RESID 90 (R): -1.283 -0.488 ----- -2.820 -2.548 0.058 RESID 91 (V): 0.260 -0.590 ----- -1.804 -3.463 -0.189 RESID 92 (F): -4.934 -0.363 ----- -3.326 -0.567 -0.852 RESID 93 (D): -1.251 -0.228 ----- -2.593 -2.765 -0.105 RESID 94 (K): 1.408 -0.519 ----- -2.929 -2.938 -0.395 RESID 95 (D): -2.646 -0.375 ----- -3.481 -4.475 0.070 RESID 96 (G): 0.849 ----- ----- -1.821 ----- -0.086 RESID 97 (N): -0.117 -0.119 ----- -3.434 -2.100 -0.254 RESID 98 (G): 5.712 ----- ----- -3.851 ----- 2.084 RESID 99 (Y): 1.176 -0.305 ----- -0.804 -0.028 0.552 RESID 100 (I): 5.521 0.179 ----- -1.977 -2.826 2.308 RESID 101 (S): 0.067 -0.320 ----- -5.053 -0.512 0.090 RESID 102 (A): -1.659 -0.304 ----- -2.095 -3.418 0.525 RESID 103 (A): -1.074 -0.080 ----- -2.365 -2.990 -0.326 RESID 104 (E): 1.364 -0.508 ----- -2.287 -4.175 -0.320 RESID 105 (L): 0.950 0.124 ----- -2.252 -2.934 0.724 RESID 106 (R): 0.180 -0.049 ----- -2.338 -2.863 1.192 RESID 107 (H): 0.835 -0.088 ----- -3.093 -2.752 0.368 RESID 108 (V): 1.097 -0.574 ----- -1.651 -2.815 0.082 RESID 109 (M): -1.823 -0.355 ----- -3.528 -5.164 0.531 RESID 110 (T): 1.066 -0.672 ----- -1.710 -2.631 0.093 RESID 111 (N): 3.396 -0.322 ----- -2.130 -3.383 -0.105 RESID 112 (L): 1.397 -0.214 ----- -2.193 -2.721 -0.310 RESID 113 (G): 0.199 ----- ----- -2.316 ----- 0.357 RESID 114 (E): 1.219 -0.308 ----- -3.236 -5.501 0.062 RESID 115 (K): 1.145 -0.405 ----- -2.567 -4.022 -0.102 RESID 116 (L): 0.860 -0.111 ----- -2.042 -4.007 -0.408 RESID 117 (T): 0.748 ----- ----- -2.681 -2.086 0.343 RESID 118 (D): -0.628 -0.338 ----- -2.780 -4.114 -0.031 RESID 119 (E): 0.329 -0.159 ----- -1.845 -3.217 -0.262 RESID 120 (E): 1.745 -0.283 ----- -1.945 -2.215 -0.167 RESID 121 (V): 1.142 -0.256 ----- -2.312 -3.262 0.575 RESID 122 (D): -0.094 -0.117 ----- -2.856 -3.192 -0.007 RESID 123 (E): 0.971 -0.272 ----- -1.505 -3.485 0.221 RESID 124 (M): 2.204 -0.349 ----- -2.139 -3.944 -0.128 RESID 125 (I): -1.757 -0.677 ----- -3.055 -3.631 0.247 RESID 126 (R): -1.421 -0.311 ----- -1.944 -2.300 0.448 RESID 127 (E): -1.640 -0.460 ----- -2.026 -2.861 -0.795 RESID 128 (A): -2.998 -0.227 ----- -3.657 -1.031 -0.082 RESID 129 (D): -3.799 -0.771 ----- -2.647 -2.404 -1.070 RESID 130 (I): 6.634 -0.257 ----- -3.192 -2.263 -0.362 RESID 131 (D): -2.086 -0.294 ----- -2.231 -2.918 0.052 RESID 132 (G): -0.305 ----- ----- -1.586 ----- -0.876 RESID 133 (D): 1.061 -0.166 ----- -2.379 ----- 0.261 RESID 134 (G): 4.867 ----- ----- -2.057 ----- 2.114 RESID 135 (Q): -3.166 -0.231 ----- -3.597 -2.433 0.097 RESID 136 (V): 3.321 0.709 ----- -1.486 -0.954 0.176 RESID 137 (N): 4.230 -0.043 ----- -4.389 -5.151 0.775 RESID 138 (Y): -2.512 0.073 ----- -2.070 -1.870 -0.939 RESID 139 (E): -1.278 -0.208 ----- -1.758 -2.704 -0.169 RESID 140 (E): 0.026 -0.310 ----- -2.663 -2.955 0.187 RESID 141 (F): 3.363 -0.498 ----- -2.407 -1.786 0.040 RESID 142 (V): 0.603 -0.640 ----- -1.962 -2.850 0.111 RESID 143 (Q): 1.465 -0.225 ----- -1.966 -3.760 0.295 RESID 144 (M): -0.083 -0.160 ----- -2.772 -2.477 -0.094 RESID 145 (M): -0.038 -0.360 ----- -3.011 -3.660 -0.172 RESID 146 (T): -0.672 -0.222 ----- -2.380 -2.047 -0.054 RESID 147 (A): 0.976 -0.262 ----- -1.698 -3.870 0.248 DATA CS_STAT_INFO N RMS: 2.187 ppm Count: 144 Average Difference: -0.195 +/- 2.186 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 151 Average Difference: 0.220 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.637 ppm Count: 143 Average Difference: 2.490 +/- 0.873 ppm DATA CS_STAT_INFO CB RMS: 3.242 ppm Count: 126 Average Difference: 3.021 +/- 1.180 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 144 Average Difference: -0.075 +/- 0.605 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.442 120.442 121.423 -0.981 RESID 2 (D): HA 4.453 4.453 4.657 -0.204 RESID 2 (D): CA 51.929 51.929 54.525 -2.596 RESID 2 (D): CB 38.505 38.505 41.435 -2.930 RESID 2 (D): H 8.521 8.521 8.532 -0.011 RESID 3 (Q): N 119.769 119.769 119.698 0.071 RESID 3 (Q): HA 4.218 4.218 4.508 -0.290 RESID 3 (Q): CA 52.686 52.686 55.125 -2.439 RESID 3 (Q): H 8.199 8.199 7.935 0.264 RESID 4 (L): N 120.939 120.939 123.835 -2.896 RESID 4 (L): HA 4.483 4.483 4.455 0.028 RESID 4 (L): CA 51.584 51.584 54.536 -2.952 RESID 4 (L): CB 40.561 40.561 43.028 -2.467 RESID 4 (L): H 7.510 7.510 8.379 -0.869 RESID 5 (T): N 112.777 112.777 112.218 0.559 RESID 5 (T): HA 4.253 4.253 4.372 -0.119 RESID 5 (T): CA 57.873 57.873 61.756 -3.883 RESID 5 (T): CB 68.203 68.203 69.806 -1.603 RESID 5 (T): H 8.576 8.576 7.967 0.609 RESID 6 (E): N 120.254 120.254 120.655 -0.401 RESID 6 (E): HA 3.794 3.794 4.180 -0.386 RESID 6 (E): CA 57.645 57.645 59.210 -1.565 RESID 6 (E): CB 26.286 26.286 29.031 -2.745 RESID 6 (E): H 8.874 8.874 8.675 0.199 RESID 7 (E): N 119.637 119.637 118.904 0.733 RESID 7 (E): HA 3.896 3.896 4.174 -0.278 RESID 7 (E): CA 57.176 57.176 59.113 -1.937 RESID 7 (E): CB 26.054 26.054 29.440 -3.386 RESID 7 (E): H 8.536 8.536 8.416 0.120 RESID 8 (Q): N 120.086 120.086 119.205 0.881 RESID 8 (Q): HA 3.838 3.838 4.212 -0.374 RESID 8 (Q): CA 56.411 56.411 58.278 -1.867 RESID 8 (Q): CB 26.625 26.625 29.054 -2.429 RESID 8 (Q): H 7.499 7.499 7.807 -0.308 RESID 9 (I): N 120.295 120.295 119.612 0.683 RESID 9 (I): HA 3.667 3.667 3.918 -0.251 RESID 9 (I): CA 64.046 64.046 64.313 -0.267 RESID 9 (I): H 8.405 8.405 8.788 -0.383 RESID 10 (A): N 121.503 121.503 121.344 0.159 RESID 10 (A): HA 3.911 3.911 4.138 -0.227 RESID 10 (A): CA 52.657 52.657 55.200 -2.543 RESID 10 (A): CB 14.975 14.975 18.186 -3.211 RESID 10 (A): H 7.949 7.949 7.564 0.385 RESID 11 (E): N 118.352 118.352 118.746 -0.394 RESID 11 (E): HA 3.838 3.838 4.147 -0.309 RESID 11 (E): CA 56.673 56.673 58.561 -1.888 RESID 11 (E): CB 26.968 26.968 29.738 -2.771 RESID 11 (E): H 7.700 7.700 7.942 -0.242 RESID 12 (F): N 117.277 117.277 121.134 -3.857 RESID 12 (F): HA 4.477 4.477 4.451 0.026 RESID 12 (F): CA 59.655 59.655 60.981 -1.326 RESID 12 (F): CB 35.535 35.535 39.120 -3.585 RESID 12 (F): H 8.211 8.211 7.827 0.384 RESID 13 (K): N 122.928 122.928 119.407 3.521 RESID 13 (K): HA 3.925 3.925 3.239 0.686 RESID 13 (K): CA 57.154 57.154 59.102 -1.948 RESID 13 (K): CB 26.169 26.169 31.895 -5.726 RESID 13 (K): H 8.925 8.925 7.462 1.463 RESID 14 (E): N 119.706 119.706 117.748 1.958 RESID 14 (E): HA 3.858 3.858 4.097 -0.239 RESID 14 (E): CA 56.336 56.336 58.734 -2.398 RESID 14 (E): CB 26.283 26.283 29.834 -3.551 RESID 14 (E): H 7.824 7.824 7.639 0.185 RESID 15 (A): N 123.880 123.880 121.536 2.344 RESID 15 (A): HA 3.867 3.867 4.329 -0.462 RESID 15 (A): CA 52.835 52.835 54.428 -1.593 RESID 15 (A): CB 15.203 15.203 18.840 -3.637 RESID 15 (A): H 8.124 8.124 7.895 0.229 RESID 16 (F): N 118.972 118.972 118.213 0.759 RESID 16 (F): HA 3.132 3.132 4.026 -0.894 RESID 16 (F): CA 58.983 58.983 59.626 -0.643 RESID 16 (F): CB 36.449 36.449 39.263 -2.814 RESID 16 (F): H 8.446 8.446 8.135 0.311 RESID 17 (S): N 114.737 114.737 114.375 0.362 RESID 17 (S): HA 3.902 3.902 4.238 -0.336 RESID 17 (S): CA 58.999 58.999 61.105 -2.107 RESID 17 (S): CB 60.436 60.436 63.346 -2.910 RESID 17 (S): H 7.874 7.874 7.733 0.141 RESID 18 (L): N 120.225 120.225 120.077 0.148 RESID 18 (L): HA 3.785 3.785 3.983 -0.198 RESID 18 (L): CA 54.729 54.729 57.483 -2.754 RESID 18 (L): CB 38.162 38.162 41.939 -3.777 RESID 18 (L): H 7.183 7.183 7.396 -0.213 RESID 19 (F): N 112.357 112.357 111.867 0.490 RESID 19 (F): CA 56.424 56.424 58.801 -2.377 RESID 19 (F): H 6.977 6.977 7.600 -0.623 RESID 20 (D): N 117.274 117.274 119.250 -1.976 RESID 20 (D): HA 4.432 4.432 4.993 -0.561 RESID 20 (D): CA 49.512 49.512 52.143 -2.631 RESID 20 (D): CB 36.677 36.677 40.323 -3.646 RESID 20 (D): H 7.446 7.446 7.670 -0.224 RESID 21 (K): N 124.296 124.296 120.704 3.592 RESID 21 (K): HA 3.838 3.838 4.201 -0.363 RESID 21 (K): CA 55.679 55.679 57.577 -1.898 RESID 21 (K): CB 29.595 29.595 32.184 -2.588 RESID 21 (K): H 7.520 7.520 8.141 -0.621 RESID 22 (D): N 113.761 113.761 117.857 -4.096 RESID 22 (D): HA 4.434 4.434 4.704 -0.270 RESID 22 (D): CA 50.061 50.061 54.995 -4.934 RESID 22 (D): CB 36.563 36.563 41.420 -4.857 RESID 22 (D): H 7.819 7.819 8.012 -0.193 RESID 23 (G): N 108.838 108.838 107.132 1.706 RESID 23 (G): CA 44.305 44.305 45.668 -1.363 RESID 23 (G): H 7.497 7.497 8.276 -0.779 RESID 24 (D): N 120.790 120.790 120.508 0.282 RESID 24 (D): HA 4.350 4.350 4.694 -0.344 RESID 24 (D): CA 50.853 50.853 54.393 -3.540 RESID 24 (D): CB 37.363 37.363 41.964 -4.601 RESID 24 (D): H 8.312 8.312 8.248 0.064 RESID 25 (G): N 112.499 112.499 110.828 1.671 RESID 25 (G): CA 42.420 42.420 45.156 -2.736 RESID 25 (G): H 10.352 10.352 8.393 1.959 RESID 26 (T): N 111.781 111.781 112.120 -0.339 RESID 26 (T): HA 5.316 5.316 5.647 -0.331 RESID 26 (T): CA 56.878 56.878 60.709 -3.831 RESID 26 (T): CB 70.031 70.031 72.500 -2.469 RESID 26 (T): H 8.018 8.018 8.741 -0.723 RESID 27 (I): N 126.162 126.162 124.078 2.084 RESID 27 (I): HA 4.658 4.658 4.479 0.179 RESID 27 (I): CA 58.477 58.477 59.957 -1.480 RESID 27 (I): CB 37.572 37.572 39.305 -1.733 RESID 27 (I): H 9.769 9.769 8.505 1.264 RESID 28 (T): N 116.311 116.311 121.820 -5.509 RESID 28 (T): HA 4.669 4.669 5.000 -0.331 RESID 28 (T): CA 56.878 56.878 62.591 -5.713 RESID 28 (T): CB 69.688 69.688 69.931 -0.243 RESID 28 (T): H 8.302 8.302 8.654 -0.352 RESID 29 (T): N 112.465 112.465 115.367 -2.902 RESID 29 (T): HA 3.633 3.633 3.997 -0.364 RESID 29 (T): CA 63.820 63.820 66.221 -2.401 RESID 29 (T): CB 65.160 65.160 68.578 -3.418 RESID 29 (T): H 9.078 9.078 8.834 0.244 RESID 30 (K): N 120.792 120.792 121.214 -0.422 RESID 30 (K): HA 3.955 3.955 4.154 -0.199 RESID 30 (K): CA 56.569 56.569 59.256 -2.687 RESID 30 (K): CB 29.595 29.595 31.479 -1.884 RESID 30 (K): H 7.467 7.467 8.434 -0.967 RESID 31 (E): N 121.359 121.359 120.089 1.270 RESID 31 (E): HA 3.906 3.906 4.183 -0.277 RESID 31 (E): CA 56.677 56.677 59.114 -2.437 RESID 31 (E): CB 27.082 27.082 28.786 -1.704 RESID 31 (E): H 7.574 7.574 8.165 -0.591 RESID 32 (L): N 120.087 120.087 121.068 -0.981 RESID 32 (L): HA 4.057 4.057 4.324 -0.267 RESID 32 (L): CA 55.572 55.572 57.687 -2.115 RESID 32 (L): CB 39.852 39.852 42.075 -2.223 RESID 32 (L): H 8.712 8.712 8.069 0.643 RESID 33 (G): N 105.634 105.634 105.021 0.613 RESID 33 (G): CA 45.637 45.637 47.131 -1.494 RESID 33 (G): H 8.696 8.696 7.776 0.920 RESID 34 (T): N 117.265 117.265 118.308 -1.043 RESID 34 (T): HA 3.810 3.810 3.911 -0.101 RESID 34 (T): CA 64.259 64.259 66.250 -1.991 RESID 34 (T): CB 66.033 66.033 68.657 -2.624 RESID 34 (T): H 7.785 7.785 7.491 0.294 RESID 35 (V): N 121.498 121.498 120.150 1.348 RESID 35 (V): HA 3.401 3.401 3.751 -0.350 RESID 35 (V): CA 64.308 64.308 65.292 -0.984 RESID 35 (V): CB 28.796 28.796 31.642 -2.846 RESID 35 (V): H 7.268 7.268 7.315 -0.047 RESID 36 (M): N 117.302 117.302 119.444 -2.142 RESID 36 (M): HA 3.842 3.842 4.332 -0.490 RESID 36 (M): CA 56.606 56.606 56.279 0.327 RESID 36 (M): CB 28.453 28.453 31.883 -3.430 RESID 36 (M): H 8.487 8.487 7.853 0.634 RESID 37 (R): N 118.262 118.262 118.551 -0.289 RESID 37 (R): HA 4.657 4.657 4.382 0.275 RESID 37 (R): CA 56.480 56.480 58.588 -2.108 RESID 37 (R): CB 26.740 26.740 30.203 -3.463 RESID 37 (R): H 8.330 8.330 7.630 0.700 RESID 38 (S): N 117.873 117.873 113.587 4.286 RESID 38 (S): H 7.815 7.815 7.538 0.277 RESID 39 (L): N 117.970 117.970 117.928 0.042 RESID 39 (L): HA 4.072 4.072 4.288 -0.216 RESID 39 (L): CA 51.438 51.438 55.194 -3.756 RESID 39 (L): CB 38.162 38.162 41.891 -3.729 RESID 39 (L): H 7.326 7.326 7.869 -0.543 RESID 40 (G): N 106.755 106.755 105.574 1.181 RESID 40 (G): CA 42.664 42.664 44.653 -1.989 RESID 40 (G): H 7.636 7.636 7.592 0.044 RESID 41 (Q): N 118.316 118.316 119.914 -1.598 RESID 41 (Q): HA 4.285 4.285 4.527 -0.242 RESID 41 (Q): CA 50.853 50.853 54.516 -3.663 RESID 41 (Q): CB 27.311 27.311 32.231 -4.920 RESID 41 (Q): H 7.827 7.827 7.682 0.145 RESID 42 (N): N 115.866 115.866 121.088 -5.222 RESID 42 (N): HA 5.013 5.013 5.130 -0.117 RESID 42 (N): CA 48.562 48.562 51.418 -2.856 RESID 42 (N): CB 36.318 36.318 39.337 -3.018 RESID 42 (N): H 8.557 8.557 8.688 -0.131 RESID 44 (T): N 113.035 113.035 115.090 -2.055 RESID 44 (T): HA 4.296 4.296 4.451 -0.155 RESID 44 (T): CA 57.922 57.922 60.531 -2.609 RESID 44 (T): CB 68.317 68.317 70.706 -2.389 RESID 44 (T): H 8.694 8.694 8.080 0.614 RESID 45 (E): N 120.283 120.283 121.360 -1.077 RESID 45 (E): HA 3.896 3.896 4.095 -0.199 RESID 45 (E): CA 57.356 57.356 59.728 -2.372 RESID 45 (E): CB 25.716 25.716 29.475 -3.759 RESID 45 (E): H 8.687 8.687 8.877 -0.190 RESID 46 (A): N 120.685 120.685 121.476 -0.791 RESID 46 (A): HA 3.870 3.870 4.236 -0.366 RESID 46 (A): CA 52.316 52.316 54.745 -2.429 RESID 46 (A): CB 15.089 15.089 18.187 -3.098 RESID 46 (A): H 8.153 8.153 8.266 -0.113 RESID 47 (E): N 118.546 118.546 118.218 0.328 RESID 47 (E): HA 3.859 3.859 4.184 -0.325 RESID 47 (E): CA 56.508 56.508 58.961 -2.453 RESID 47 (E): CB 26.740 26.740 29.324 -2.584 RESID 47 (E): H 7.554 7.554 8.427 -0.873 RESID 48 (L): N 120.085 120.085 119.669 0.416 RESID 48 (L): HA 3.940 3.940 4.046 -0.106 RESID 48 (L): CA 55.368 55.368 57.845 -2.477 RESID 48 (L): CB 39.419 39.419 41.890 -2.471 RESID 48 (L): H 8.247 8.247 8.226 0.021 RESID 49 (Q): N 118.119 118.119 117.502 0.617 RESID 49 (Q): HA 3.913 3.913 3.987 -0.074 RESID 49 (Q): CA 56.703 56.703 59.147 -2.444 RESID 49 (Q): CB 26.397 26.397 28.450 -2.053 RESID 49 (Q): H 7.891 7.891 7.807 0.084 RESID 50 (D): N 119.263 119.263 120.511 -1.248 RESID 50 (D): HA 4.179 4.179 4.459 -0.280 RESID 50 (D): CA 54.876 54.876 56.923 -2.047 RESID 50 (D): CB 37.248 37.248 41.060 -3.812 RESID 50 (D): H 7.803 7.803 7.556 0.247 RESID 51 (M): N 120.178 120.178 116.747 3.431 RESID 51 (M): HA 3.966 3.966 4.330 -0.364 RESID 51 (M): CA 57.074 57.074 56.779 0.295 RESID 51 (M): CB 29.975 29.975 32.398 -2.423 RESID 51 (M): H 7.831 7.831 7.546 0.285 RESID 52 (I): N 116.856 116.856 121.959 -5.103 RESID 52 (I): HA 3.348 3.348 3.672 -0.324 RESID 52 (I): CA 61.675 61.675 64.566 -2.891 RESID 52 (I): CB 33.822 33.822 37.043 -3.221 RESID 52 (I): H 7.703 7.703 7.925 -0.222 RESID 53 (N): N 117.417 117.417 114.568 2.849 RESID 53 (N): HA 4.253 4.253 4.462 -0.209 RESID 53 (N): CA 53.041 53.041 55.572 -2.531 RESID 53 (N): CB 35.078 35.078 38.258 -3.179 RESID 53 (N): H 8.187 8.187 7.828 0.359 RESID 54 (E): N 116.996 116.996 118.882 -1.886 RESID 54 (E): HA 3.859 3.859 4.215 -0.356 RESID 54 (E): CA 55.874 55.874 58.319 -2.445 RESID 54 (E): CB 26.397 26.397 30.462 -4.065 RESID 54 (E): H 7.391 7.391 7.452 -0.061 RESID 55 (V): N 114.596 114.596 115.256 -0.660 RESID 55 (V): HA 3.987 3.987 4.110 -0.123 RESID 55 (V): CA 58.945 58.945 62.968 -4.023 RESID 55 (V): CB 30.738 30.738 33.052 -2.314 RESID 55 (V): H 7.151 7.151 7.456 -0.305 RESID 56 (D): N 119.670 119.670 122.325 -2.655 RESID 56 (D): HA 4.317 4.317 4.435 -0.118 RESID 56 (D): CA 51.356 51.356 55.376 -4.019 RESID 56 (D): CB 37.591 37.591 41.409 -3.818 RESID 56 (D): H 7.913 7.913 8.240 -0.327 RESID 57 (A): N 131.491 131.491 129.403 2.088 RESID 57 (A): HA 4.101 4.101 4.190 -0.089 RESID 57 (A): CA 51.183 51.183 53.749 -2.566 RESID 57 (A): H 8.126 8.126 8.632 -0.506 RESID 58 (D): N 114.255 114.255 117.245 -2.990 RESID 58 (D): HA 4.434 4.434 4.654 -0.220 RESID 58 (D): CA 49.960 49.960 54.982 -5.022 RESID 58 (D): CB 36.563 36.563 41.917 -5.354 RESID 58 (D): H 8.130 8.130 8.151 -0.021 RESID 59 (G): N 108.987 108.987 108.597 0.390 RESID 59 (G): CA 44.296 44.296 45.339 -1.043 RESID 59 (G): H 7.504 7.504 8.738 -1.234 RESID 60 (N): N 118.770 118.770 118.137 0.633 RESID 60 (N): HA 4.429 4.429 4.869 -0.440 RESID 60 (N): CA 49.859 49.859 52.621 -2.762 RESID 60 (N): CB 34.507 34.507 39.811 -5.304 RESID 60 (N): H 8.095 8.095 8.475 -0.380 RESID 61 (G): N 112.773 112.773 108.460 4.313 RESID 61 (G): CA 42.712 42.712 45.486 -2.775 RESID 61 (G): H 10.280 10.280 8.580 1.700 RESID 62 (T): N 108.117 108.117 111.469 -3.352 RESID 62 (T): HA 4.672 4.672 5.062 -0.390 RESID 62 (T): CA 56.878 56.878 60.071 -3.192 RESID 62 (T): CB 69.688 69.688 71.572 -1.883 RESID 62 (T): H 7.475 7.475 7.861 -0.386 RESID 63 (I): N 122.642 122.642 123.493 -0.851 RESID 63 (I): HA 4.796 4.796 4.368 0.428 RESID 63 (I): CA 57.812 57.812 60.476 -2.664 RESID 63 (I): CB 37.363 37.363 41.043 -3.680 RESID 63 (I): H 8.449 8.449 8.263 0.186 RESID 64 (D): N 128.633 128.633 126.897 1.736 RESID 64 (D): HA 5.316 5.316 5.380 -0.064 RESID 64 (D): CA 49.280 49.280 53.349 -4.069 RESID 64 (D): CB 39.761 39.761 43.566 -3.805 RESID 64 (D): H 9.011 9.011 8.712 0.299 RESID 65 (F): N 118.892 118.892 116.701 2.191 RESID 65 (F): HA 3.767 3.767 4.441 -0.674 RESID 65 (F): CA 60.213 60.213 60.969 -0.756 RESID 65 (F): H 8.766 8.766 8.378 0.388 RESID 67 (E): N 118.675 118.675 116.062 2.613 RESID 67 (E): HA 3.837 3.837 4.306 -0.469 RESID 67 (E): CA 56.605 56.605 57.369 -0.764 RESID 67 (E): CB 26.397 26.397 28.451 -2.054 RESID 67 (E): H 7.487 7.487 8.807 -1.320 RESID 68 (F): N 123.182 123.182 120.847 2.335 RESID 68 (F): HA 3.668 3.668 4.325 -0.657 RESID 68 (F): CA 58.429 58.429 61.455 -3.026 RESID 68 (F): CB 37.591 37.591 39.865 -2.274 RESID 68 (F): H 8.066 8.066 7.633 0.433 RESID 69 (L): N 119.530 119.530 117.736 1.794 RESID 69 (L): HA 3.955 3.955 4.079 -0.124 RESID 69 (L): CA 54.774 54.774 57.081 -2.307 RESID 69 (L): CB 39.419 39.419 41.423 -2.004 RESID 69 (L): H 8.672 8.672 7.738 0.934 RESID 70 (T): N 113.765 113.765 114.607 -0.842 RESID 70 (T): HA 3.806 3.806 3.948 -0.142 RESID 70 (T): CA 63.861 63.861 66.611 -2.750 RESID 70 (T): CB 66.147 66.147 68.510 -2.363 RESID 70 (T): H 7.909 7.909 7.819 0.090 RESID 71 (M): N 119.518 119.518 119.428 0.090 RESID 71 (M): HA 3.881 3.881 4.182 -0.301 RESID 71 (M): CA 56.106 56.106 58.384 -2.278 RESID 71 (M): CB 29.595 29.595 32.589 -2.994 RESID 71 (M): H 7.120 7.120 7.380 -0.260 RESID 72 (M): N 116.280 116.280 117.834 -1.554 RESID 72 (M): HA 3.817 3.817 4.204 -0.387 RESID 72 (M): CA 55.111 55.111 57.295 -2.184 RESID 72 (M): CB 27.892 27.892 32.117 -4.226 RESID 72 (M): H 7.737 7.737 7.571 0.166 RESID 73 (A): N 119.984 119.984 118.662 1.322 RESID 73 (A): HA 3.838 3.838 4.132 -0.294 RESID 73 (A): CA 51.812 51.812 53.714 -1.902 RESID 73 (A): CB 15.203 15.203 18.325 -3.122 RESID 73 (A): H 8.322 8.322 7.678 0.644 RESID 74 (R): N 116.354 116.354 118.805 -2.451 RESID 74 (R): HA 3.838 3.838 4.133 -0.295 RESID 74 (R): CA 55.957 55.957 58.959 -3.002 RESID 74 (R): CB 25.255 25.255 30.406 -5.151 RESID 74 (R): H 7.264 7.264 7.390 -0.126 RESID 75 (K): N 120.084 120.084 118.453 1.631 RESID 75 (K): HA 3.948 3.948 4.247 -0.299 RESID 75 (K): CA 54.859 54.859 57.229 -2.370 RESID 75 (K): CB 28.681 28.681 32.052 -3.371 RESID 75 (K): H 7.756 7.756 7.680 0.076 RESID 76 (M): N 117.139 117.139 117.773 -0.634 RESID 76 (M): HA 4.168 4.168 4.398 -0.230 RESID 76 (M): CA 54.704 54.704 56.638 -1.934 RESID 76 (M): CB 30.052 30.052 32.146 -2.094 RESID 76 (M): H 7.985 7.985 7.537 0.448 RESID 77 (K): N 116.614 116.614 117.727 -1.113 RESID 77 (K): HA 4.221 4.221 4.420 -0.199 RESID 77 (K): CA 53.184 53.184 56.530 -3.346 RESID 77 (K): CB 26.283 26.283 32.900 -6.617 RESID 77 (K): H 7.275 7.275 7.533 -0.258 RESID 78 (D): N 123.187 123.187 120.349 2.838 RESID 78 (D): HA 4.451 4.451 4.687 -0.236 RESID 78 (D): CA 51.732 51.732 55.163 -3.432 RESID 78 (D): CB 38.391 38.391 41.444 -3.053 RESID 78 (D): H 8.181 8.181 7.758 0.423 RESID 79 (T): N 114.325 114.325 110.843 3.482 RESID 79 (T): HA 4.034 4.034 3.920 0.114 RESID 79 (T): CA 61.322 61.322 64.046 -2.724 RESID 79 (T): CB 66.147 66.147 67.276 -1.129 RESID 79 (T): H 8.377 8.377 8.395 -0.018 RESID 80 (D): N 120.844 120.844 119.901 0.943 RESID 80 (D): HA 4.305 4.305 4.851 -0.546 RESID 80 (D): CA 51.672 51.672 54.569 -2.897 RESID 80 (D): CB 37.591 37.591 41.101 -3.510 RESID 80 (D): H 8.223 8.223 8.528 -0.305 RESID 81 (S): N 115.729 115.729 114.567 1.162 RESID 81 (S): HA 3.911 3.911 4.759 -0.848 RESID 81 (S): CA 57.939 57.939 59.642 -1.702 RESID 81 (S): CB 60.664 60.664 62.909 -2.245 RESID 81 (S): H 7.785 7.785 8.167 -0.382 RESID 82 (E): N 121.960 121.960 122.736 -0.776 RESID 82 (E): HA 3.896 3.896 4.162 -0.266 RESID 82 (E): CA 56.829 56.829 58.664 -1.835 RESID 82 (E): CB 26.625 26.625 29.422 -2.797 RESID 82 (E): H 8.208 8.208 8.423 -0.215 RESID 83 (E): N 118.040 118.040 116.903 1.137 RESID 83 (E): HA 3.838 3.838 4.185 -0.347 RESID 83 (E): CA 55.945 55.945 58.276 -2.331 RESID 83 (E): CB 26.832 26.832 29.320 -2.488 RESID 83 (E): H 7.898 7.898 7.683 0.215 RESID 84 (E): N 118.825 118.825 118.260 0.565 RESID 84 (E): CA 54.758 54.758 58.572 -3.814 RESID 84 (E): CB 30.852 30.852 29.962 0.890 RESID 84 (E): H 8.154 8.154 7.569 0.585 RESID 85 (I): N 119.310 119.310 119.600 -0.290 RESID 85 (I): HA 3.767 3.767 3.939 -0.172 RESID 85 (I): CA 59.858 59.858 64.241 -4.383 RESID 85 (I): CB 35.649 35.649 37.843 -2.194 RESID 85 (I): H 7.793 7.793 7.249 0.544 RESID 86 (R): N 120.640 120.640 119.285 1.355 RESID 86 (R): HA 3.925 3.925 3.971 -0.046 RESID 86 (R): CA 57.265 57.265 59.440 -2.175 RESID 86 (R): CB 26.854 26.854 30.023 -3.169 RESID 86 (R): H 8.177 8.177 7.779 0.398 RESID 87 (E): N 119.448 119.448 118.757 0.691 RESID 87 (E): HA 3.852 3.852 4.218 -0.366 RESID 87 (E): CA 56.643 56.643 59.218 -2.575 RESID 87 (E): CB 26.054 26.054 29.157 -3.103 RESID 87 (E): H 7.828 7.828 7.538 0.290 RESID 88 (A): N 122.592 122.592 121.921 0.671 RESID 88 (A): HA 4.028 4.028 4.358 -0.330 RESID 88 (A): CA 52.596 52.596 54.475 -1.879 RESID 88 (A): CB 14.632 14.632 18.620 -3.988 RESID 88 (A): H 8.283 8.283 7.409 0.874 RESID 89 (F): N 119.245 119.245 118.715 0.530 RESID 89 (F): HA 3.114 3.114 3.965 -0.851 RESID 89 (F): CA 59.545 59.545 60.959 -1.414 RESID 89 (F): CB 36.335 36.335 39.541 -3.206 RESID 89 (F): H 8.423 8.423 7.803 0.620 RESID 90 (R): N 117.455 117.455 118.706 -1.251 RESID 90 (R): HA 3.849 3.849 4.301 -0.452 RESID 90 (R): CA 56.313 56.313 59.083 -2.770 RESID 90 (R): CB 27.197 27.197 29.611 -2.414 RESID 90 (R): H 7.840 7.840 7.846 -0.006 RESID 91 (V): N 118.698 118.698 117.898 0.800 RESID 91 (V): HA 3.252 3.252 3.767 -0.515 RESID 91 (V): CA 63.333 63.333 65.109 -1.776 RESID 91 (V): CB 28.110 28.110 31.444 -3.334 RESID 91 (V): H 7.262 7.262 7.315 -0.053 RESID 92 (F): N 112.495 112.495 117.062 -4.567 RESID 92 (F): HA 3.934 3.934 4.256 -0.322 RESID 92 (F): CA 57.181 57.181 60.313 -3.132 RESID 92 (F): CB 39.419 39.419 39.579 -0.160 RESID 92 (F): H 6.693 6.693 7.265 -0.572 RESID 93 (D): N 117.214 117.214 118.093 -0.879 RESID 93 (D): HA 4.434 4.434 4.775 -0.341 RESID 93 (D): CA 49.781 49.781 52.225 -2.444 RESID 93 (D): CB 36.449 36.449 39.431 -2.982 RESID 93 (D): H 7.954 7.954 7.830 0.124 RESID 94 (K): N 125.565 125.565 123.626 1.939 RESID 94 (K): HA 3.779 3.779 4.275 -0.496 RESID 94 (K): CA 55.679 55.679 58.297 -2.618 RESID 94 (K): CB 29.595 29.595 32.470 -2.875 RESID 94 (K): H 7.671 7.671 8.230 -0.559 RESID 95 (D): N 114.041 114.041 117.179 -3.138 RESID 95 (D): HA 4.408 4.408 4.695 -0.287 RESID 95 (D): CA 50.213 50.213 54.152 -3.939 RESID 95 (D): CB 36.563 36.563 41.151 -4.588 RESID 95 (D): H 7.944 7.944 8.031 -0.087 RESID 96 (G): N 108.849 108.849 107.415 1.434 RESID 96 (G): CA 44.199 44.199 45.890 -1.691 RESID 96 (G): H 7.529 7.529 8.347 -0.818 RESID 97 (N): N 119.410 119.410 118.975 0.435 RESID 97 (N): HA 4.424 4.424 4.646 -0.222 RESID 97 (N): CA 49.683 49.683 53.562 -3.879 RESID 97 (N): CB 36.563 36.563 38.852 -2.289 RESID 97 (N): H 8.234 8.234 8.405 -0.171 RESID 98 (G): N 112.073 112.073 106.338 5.735 RESID 98 (G): CA 42.176 42.176 46.120 -3.944 RESID 98 (G): H 10.298 10.298 8.198 2.100 RESID 99 (Y): N 116.011 116.011 118.092 -2.081 RESID 99 (Y): HA 4.818 4.818 4.993 -0.175 RESID 99 (Y): CA 53.681 53.681 56.690 -3.009 RESID 99 (Y): CB 39.875 39.875 42.290 -2.415 RESID 99 (Y): H 7.497 7.497 7.587 -0.090 RESID 100 (I): N 126.793 126.793 122.950 3.843 RESID 100 (I): HA 4.423 4.423 4.121 0.302 RESID 100 (I): CA 58.629 58.629 61.071 -2.442 RESID 100 (I): CB 35.748 35.748 38.588 -2.840 RESID 100 (I): H 9.833 9.833 8.406 1.427 RESID 101 (S): N 123.825 123.825 123.774 0.051 RESID 101 (S): HA 4.657 4.657 4.635 0.022 RESID 101 (S): CA 53.060 53.060 58.222 -5.162 RESID 101 (S): CB 64.091 64.091 64.380 -0.289 RESID 101 (S): H 8.870 8.870 8.585 0.285 RESID 102 (A): N 122.909 122.909 125.723 -2.814 RESID 102 (A): HA 3.764 3.764 4.122 -0.358 RESID 102 (A): CA 53.050 53.050 55.111 -2.061 RESID 102 (A): CB 14.975 14.975 18.555 -3.580 RESID 102 (A): H 9.209 9.209 9.044 0.165 RESID 103 (A): N 118.692 118.692 120.830 -2.138 RESID 103 (A): HA 3.874 3.874 4.172 -0.298 RESID 103 (A): CA 52.485 52.485 54.602 -2.117 RESID 103 (A): CB 15.203 15.203 18.413 -3.210 RESID 103 (A): H 8.146 8.146 8.449 -0.303 RESID 104 (E): N 120.098 120.098 118.958 1.140 RESID 104 (E): HA 3.863 3.863 4.162 -0.299 RESID 104 (E): CA 56.575 56.575 59.127 -2.552 RESID 104 (E): CB 25.369 25.369 29.446 -4.077 RESID 104 (E): H 7.832 7.832 8.505 -0.673 RESID 105 (L): N 121.466 121.466 120.286 1.180 RESID 105 (L): HA 4.116 4.116 4.065 0.051 RESID 105 (L): CA 55.696 55.696 58.008 -2.312 RESID 105 (L): CB 38.962 38.962 42.024 -3.062 RESID 105 (L): H 8.300 8.300 7.681 0.619 RESID 106 (R): N 118.978 118.978 118.357 0.621 RESID 106 (R): HA 3.852 3.852 3.921 -0.069 RESID 106 (R): CA 57.434 57.434 59.790 -2.356 RESID 106 (R): CB 27.084 27.084 29.996 -2.912 RESID 106 (R): H 8.882 8.882 7.608 1.274 RESID 107 (H): N 118.543 118.543 117.261 1.282 RESID 107 (H): HA 4.200 4.200 4.284 -0.084 RESID 107 (H): CA 56.825 56.825 59.902 -3.077 RESID 107 (H): CB 26.740 26.740 29.397 -2.657 RESID 107 (H): H 7.991 7.991 7.679 0.312 RESID 108 (V): N 118.687 118.687 117.614 1.073 RESID 108 (V): HA 3.092 3.092 3.780 -0.688 RESID 108 (V): CA 64.210 64.210 65.700 -1.490 RESID 108 (V): CB 28.910 28.910 31.462 -2.552 RESID 108 (V): H 7.425 7.425 8.203 -0.778 RESID 109 (M): N 115.725 115.725 117.723 -1.998 RESID 109 (M): HA 3.944 3.944 4.236 -0.292 RESID 109 (M): CA 55.212 55.212 59.050 -3.838 RESID 109 (M): CB 27.425 27.425 33.013 -5.588 RESID 109 (M): H 7.972 7.972 7.591 0.381 RESID 110 (T): N 116.999 116.999 114.900 2.099 RESID 110 (T): HA 3.852 3.852 4.592 -0.740 RESID 110 (T): CA 63.918 63.918 64.438 -0.520 RESID 110 (T): CB 65.844 65.844 68.629 -2.784 RESID 110 (T): H 8.691 8.691 8.520 0.171 RESID 111 (N): N 123.893 123.893 120.543 3.350 RESID 111 (N): HA 4.241 4.241 4.611 -0.370 RESID 111 (N): CA 52.949 52.949 55.056 -2.107 RESID 111 (N): CB 34.964 34.964 38.712 -3.748 RESID 111 (N): H 7.911 7.911 7.979 -0.068 RESID 112 (L): N 119.244 119.244 117.152 2.092 RESID 112 (L): HA 4.072 4.072 4.279 -0.207 RESID 112 (L): CA 52.901 52.901 54.951 -2.050 RESID 112 (L): CB 39.533 39.533 42.312 -2.779 RESID 112 (L): H 7.618 7.618 7.287 0.331 RESID 113 (G): N 107.263 107.263 105.937 1.326 RESID 113 (G): CA 42.437 42.437 44.676 -2.240 RESID 113 (G): H 7.743 7.743 7.347 0.396 RESID 114 (E): N 120.073 120.073 118.913 1.160 RESID 114 (E): HA 4.290 4.290 4.558 -0.268 RESID 114 (E): CA 51.526 51.526 54.618 -3.092 RESID 114 (E): CB 27.539 27.539 32.976 -5.437 RESID 114 (E): H 7.857 7.857 7.853 0.004 RESID 115 (K): N 124.142 124.142 123.619 0.523 RESID 115 (K): HA 4.220 4.220 4.536 -0.316 RESID 115 (K): CA 52.894 52.894 55.624 -2.730 RESID 115 (K): CB 29.481 29.481 32.918 -3.437 RESID 115 (K): H 8.377 8.377 8.531 -0.154 RESID 116 (L): N 125.240 125.240 125.446 -0.206 RESID 116 (L): HA 4.472 4.472 4.644 -0.172 RESID 116 (L): CA 51.438 51.438 53.726 -2.288 RESID 116 (L): CB 40.675 40.675 44.767 -4.092 RESID 116 (L): H 8.002 8.002 8.525 -0.523 RESID 117 (T): N 113.520 113.520 113.043 0.477 RESID 117 (T): CA 57.922 57.922 60.422 -2.500 RESID 117 (T): CB 68.352 68.352 70.341 -1.989 RESID 117 (T): H 8.927 8.927 8.437 0.490 RESID 118 (D): N 120.859 120.859 120.716 0.143 RESID 118 (D): HA 4.043 4.043 4.430 -0.387 RESID 118 (D): CA 55.165 55.165 57.504 -2.339 RESID 118 (D): CB 36.774 36.774 40.956 -4.182 RESID 118 (D): H 8.754 8.754 8.733 0.021 RESID 119 (E): N 119.112 119.112 118.674 0.438 RESID 119 (E): HA 3.927 3.927 4.064 -0.137 RESID 119 (E): CA 57.190 57.190 58.983 -1.793 RESID 119 (E): CB 26.283 26.283 29.445 -3.162 RESID 119 (E): H 8.507 8.507 8.771 -0.264 RESID 120 (E): N 120.059 120.059 118.068 1.991 RESID 120 (E): HA 3.858 3.858 4.160 -0.302 RESID 120 (E): CA 56.459 56.459 58.410 -1.951 RESID 120 (E): CB 27.517 27.517 29.878 -2.361 RESID 120 (E): H 7.809 7.809 7.595 0.214 RESID 121 (V): N 120.512 120.512 118.500 2.012 RESID 121 (V): HA 3.472 3.472 3.802 -0.330 RESID 121 (V): CA 64.082 64.082 65.265 -1.183 RESID 121 (V): CB 28.567 28.567 31.810 -3.243 RESID 121 (V): H 7.898 7.898 7.229 0.669 RESID 122 (D): N 119.857 119.857 119.793 0.064 RESID 122 (D): HA 4.168 4.168 4.357 -0.189 RESID 122 (D): CA 54.906 54.906 57.817 -2.911 RESID 122 (D): CB 37.477 37.477 40.984 -3.507 RESID 122 (D): H 7.897 7.897 7.789 0.108 RESID 123 (E): N 119.630 119.630 118.037 1.593 RESID 123 (E): HA 3.838 3.838 4.074 -0.236 RESID 123 (E): CA 57.077 57.077 58.854 -1.777 RESID 123 (E): CB 26.169 26.169 29.533 -3.364 RESID 123 (E): H 7.963 7.963 7.621 0.342 RESID 124 (M): N 119.144 119.144 116.707 2.437 RESID 124 (M): HA 3.859 3.859 4.265 -0.406 RESID 124 (M): CA 56.508 56.508 57.275 -0.767 RESID 124 (M): CB 29.253 29.253 32.751 -3.498 RESID 124 (M): H 7.631 7.631 7.449 0.182 RESID 125 (I): N 117.557 117.557 119.792 -2.235 RESID 125 (I): HA 3.284 3.284 3.673 -0.389 RESID 125 (I): CA 61.139 61.139 65.093 -3.954 RESID 125 (I): CB 34.050 34.050 38.000 -3.950 RESID 125 (I): H 7.669 7.669 7.323 0.346 RESID 126 (R): N 118.414 118.414 120.223 -1.809 RESID 126 (R): HA 3.858 3.858 4.515 -0.657 RESID 126 (R): CA 56.802 56.802 58.638 -1.836 RESID 126 (R): CB 27.425 27.425 29.657 -2.232 RESID 126 (R): H 7.952 7.952 7.690 0.262 RESID 127 (E): N 116.143 116.143 118.537 -2.394 RESID 127 (E): HA 3.858 3.858 4.236 -0.378 RESID 127 (E): CA 56.215 56.215 57.684 -1.469 RESID 127 (E): CB 27.197 27.197 29.952 -2.755 RESID 127 (E): H 7.294 7.294 8.053 -0.759 RESID 128 (A): N 116.994 116.994 120.289 -3.295 RESID 128 (A): HA 4.453 4.453 4.446 0.007 RESID 128 (A): CA 48.172 48.172 52.025 -3.853 RESID 128 (A): CB 19.772 19.772 20.977 -1.205 RESID 128 (A): H 7.110 7.110 7.567 -0.457 RESID 129 (D): N 117.846 117.846 120.688 -2.842 RESID 129 (D): HA 4.442 4.442 4.615 -0.173 RESID 129 (D): CA 51.633 51.633 54.416 -2.783 RESID 129 (D): CB 38.505 38.505 39.834 -1.329 RESID 129 (D): H 7.508 7.508 8.426 -0.918 RESID 130 (I): N 128.118 128.118 119.979 8.139 RESID 130 (I): HA 3.750 3.750 4.057 -0.307 RESID 130 (I): CA 60.583 60.583 63.605 -3.022 RESID 130 (I): CB 35.763 35.763 38.347 -2.584 RESID 130 (I): H 8.168 8.168 7.854 0.314 RESID 131 (D): N 116.572 116.572 118.879 -2.307 RESID 131 (D): HA 4.296 4.296 4.642 -0.346 RESID 131 (D): CA 51.122 51.122 53.179 -2.057 RESID 131 (D): CB 37.477 37.477 40.527 -3.050 RESID 131 (D): H 8.136 8.136 8.242 -0.106 RESID 132 (G): N 108.411 108.411 108.380 0.031 RESID 132 (G): CA 44.507 44.507 46.312 -1.805 RESID 132 (G): H 7.460 7.460 8.269 -0.809 RESID 133 (D): N 120.424 120.424 119.511 0.913 RESID 133 (D): HA 4.296 4.296 4.561 -0.265 RESID 133 (D): CA 50.853 50.853 54.101 -3.248 RESID 133 (D): H 8.177 8.177 8.012 0.165 RESID 134 (G): N 112.396 112.396 106.100 6.296 RESID 134 (G): CA 43.053 43.053 45.221 -2.168 RESID 134 (G): H 10.043 10.043 8.593 1.450 RESID 135 (Q): N 115.588 115.588 117.301 -1.713 RESID 135 (Q): HA 4.804 4.804 5.490 -0.686 RESID 135 (Q): CA 50.415 50.415 53.597 -3.182 RESID 135 (Q): CB 30.281 30.281 34.005 -3.724 RESID 135 (Q): H 7.866 7.866 7.732 0.134 RESID 136 (V): N 124.910 124.910 121.287 3.623 RESID 136 (V): HA 4.999 4.999 4.481 0.518 RESID 136 (V): CA 58.707 58.707 60.388 -1.681 RESID 136 (V): CB 31.080 31.080 32.370 -1.290 RESID 136 (V): H 8.856 8.856 8.568 0.288 RESID 137 (N): N 129.009 129.009 124.184 4.825 RESID 137 (N): HA 5.173 5.173 4.920 0.253 RESID 137 (N): CA 48.083 48.083 51.526 -3.443 RESID 137 (N): CB 35.634 35.634 39.906 -4.272 RESID 137 (N): H 9.390 9.390 8.471 0.919 RESID 138 (Y): N 118.471 118.471 116.386 2.085 RESID 138 (Y): HA 4.478 4.478 4.114 0.364 RESID 138 (Y): CA 59.799 59.799 60.180 -0.381 RESID 138 (Y): CB 35.535 35.535 37.296 -1.761 RESID 138 (Y): H 8.075 8.075 8.309 -0.234 RESID 139 (E): N 118.535 118.535 119.602 -1.067 RESID 139 (E): HA 3.838 3.838 4.043 -0.205 RESID 139 (E): CA 57.532 57.532 58.810 -1.278 RESID 139 (E): CB 25.940 25.940 28.947 -3.007 RESID 139 (E): H 7.925 7.925 7.491 0.434 RESID 140 (E): N 119.583 119.583 119.578 0.005 RESID 140 (E): HA 3.849 3.849 4.089 -0.240 RESID 140 (E): CA 56.082 56.082 58.759 -2.677 RESID 140 (E): CB 26.511 26.511 29.787 -3.276 RESID 140 (E): H 8.664 8.664 8.376 0.288 RESID 141 (F): N 123.810 123.810 118.921 4.889 RESID 141 (F): HA 3.721 3.721 4.352 -0.631 RESID 141 (F): CA 59.092 59.092 61.116 -2.024 RESID 141 (F): CB 37.705 37.705 39.482 -1.777 RESID 141 (F): H 8.395 8.395 8.396 -0.001 RESID 142 (V): N 118.551 118.551 118.418 0.133 RESID 142 (V): HA 3.092 3.092 3.770 -0.678 RESID 142 (V): CA 64.182 64.182 65.941 -1.759 RESID 142 (V): CB 28.796 28.796 32.045 -3.249 RESID 142 (V): H 8.484 8.484 7.765 0.719 RESID 143 (Q): N 119.672 119.672 118.605 1.067 RESID 143 (Q): HA 3.838 3.838 4.024 -0.186 RESID 143 (Q): CA 56.273 56.273 58.264 -1.991 RESID 143 (Q): CB 24.912 24.912 28.686 -3.775 RESID 143 (Q): H 7.803 7.803 7.541 0.262 RESID 144 (M): N 116.710 116.710 117.500 -0.790 RESID 144 (M): HA 3.943 3.943 4.063 -0.120 RESID 144 (M): CA 55.387 55.387 58.376 -2.989 RESID 144 (M): CB 29.709 29.709 32.411 -2.702 RESID 144 (M): H 7.322 7.322 7.591 -0.269 RESID 145 (M): N 114.879 114.879 115.037 -0.158 RESID 145 (M): HA 4.062 4.062 4.481 -0.419 RESID 145 (M): CA 53.291 53.291 56.206 -2.915 RESID 145 (M): CB 29.253 29.253 33.017 -3.764 RESID 145 (M): H 7.467 7.467 7.679 -0.212 RESID 146 (T): N 108.698 108.698 110.261 -1.563 RESID 146 (T): HA 4.136 4.136 4.292 -0.156 RESID 146 (T): CA 59.201 59.201 61.675 -2.474 RESID 146 (T): CB 67.404 67.404 69.418 -2.014 RESID 146 (T): H 7.551 7.551 7.532 0.019 RESID 147 (A): N 126.669 126.669 124.526 2.143 RESID 147 (A): HA 4.145 4.145 4.366 -0.221 RESID 147 (A): CA 50.073 50.073 52.018 -1.945 RESID 147 (A): CB 16.345 16.345 19.909 -3.564 RESID 147 (A): H 7.596 7.596 7.333 0.263 N HA C CA CB H RESID 3 (Q): 0.071 -0.290 ----- -2.439 ----- 0.264 RESID 4 (L): -2.896 0.028 ----- -2.952 -2.467 -0.869 RESID 5 (T): 0.559 -0.119 ----- -3.883 -1.603 0.609 RESID 6 (E): -0.401 -0.386 ----- -1.565 -2.745 0.199 RESID 7 (E): 0.733 -0.278 ----- -1.937 -3.386 0.120 RESID 8 (Q): 0.881 -0.374 ----- -1.867 -2.429 -0.308 RESID 9 (I): 0.683 -0.251 ----- -0.267 ----- -0.383 RESID 10 (A): 0.159 -0.227 ----- -2.543 -3.211 0.385 RESID 11 (E): -0.394 -0.309 ----- -1.888 -2.771 -0.242 RESID 12 (F): -3.857 0.026 ----- -1.326 -3.585 0.384 RESID 13 (K): 3.521 0.686 ----- -1.948 -5.726 1.463 RESID 14 (E): 1.958 -0.239 ----- -2.398 -3.551 0.185 RESID 15 (A): 2.344 -0.462 ----- -1.593 -3.637 0.229 RESID 16 (F): 0.759 -0.894 ----- -0.643 -2.814 0.311 RESID 17 (S): 0.362 -0.336 ----- -2.107 -2.910 0.141 RESID 18 (L): 0.148 -0.198 ----- -2.754 -3.777 -0.213 RESID 19 (F): 0.490 ----- ----- -2.377 ----- -0.623 RESID 20 (D): -1.976 -0.561 ----- -2.631 -3.646 -0.224 RESID 21 (K): 3.592 -0.363 ----- -1.898 -2.588 -0.621 RESID 22 (D): -4.096 -0.270 ----- -4.934 -4.857 -0.193 RESID 23 (G): 1.706 ----- ----- -1.363 ----- -0.779 RESID 24 (D): 0.282 -0.344 ----- -3.540 -4.601 0.064 RESID 25 (G): 1.671 ----- ----- -2.736 ----- 1.959 RESID 26 (T): -0.339 -0.331 ----- -3.831 -2.469 -0.723 RESID 27 (I): 2.084 0.179 ----- -1.480 -1.733 1.264 RESID 28 (T): -5.509 -0.331 ----- -5.713 -0.243 -0.352 RESID 29 (T): -2.902 -0.364 ----- -2.401 -3.418 0.244 RESID 30 (K): -0.422 -0.199 ----- -2.687 -1.884 -0.967 RESID 31 (E): 1.270 -0.277 ----- -2.437 -1.704 -0.591 RESID 32 (L): -0.981 -0.267 ----- -2.115 -2.223 0.643 RESID 33 (G): 0.613 ----- ----- -1.494 ----- 0.920 RESID 34 (T): -1.043 -0.101 ----- -1.991 -2.624 0.294 RESID 35 (V): 1.348 -0.350 ----- -0.984 -2.846 -0.047 RESID 36 (M): -2.142 -0.490 ----- 0.327 -3.430 0.634 RESID 37 (R): -0.289 0.275 ----- -2.108 -3.463 0.700 RESID 38 (S): 4.286 ----- ----- ----- ----- 0.277 RESID 39 (L): 0.042 -0.216 ----- -3.756 -3.729 -0.543 RESID 40 (G): 1.181 ----- ----- -1.989 ----- 0.044 RESID 41 (Q): -1.598 -0.242 ----- -3.663 -4.920 0.145 RESID 42 (N): -5.222 -0.117 ----- -2.856 -3.018 -0.131 RESID 44 (T): -2.055 -0.155 ----- -2.609 -2.389 0.614 RESID 45 (E): -1.077 -0.199 ----- -2.372 -3.759 -0.190 RESID 46 (A): -0.791 -0.366 ----- -2.429 -3.098 -0.113 RESID 47 (E): 0.328 -0.325 ----- -2.453 -2.584 -0.873 RESID 48 (L): 0.416 -0.106 ----- -2.477 -2.471 0.021 RESID 49 (Q): 0.617 -0.074 ----- -2.444 -2.053 0.084 RESID 50 (D): -1.248 -0.280 ----- -2.047 -3.812 0.247 RESID 51 (M): 3.431 -0.364 ----- 0.295 -2.423 0.285 RESID 52 (I): -5.103 -0.324 ----- -2.891 -3.221 -0.222 RESID 53 (N): 2.849 -0.209 ----- -2.531 -3.179 0.359 RESID 54 (E): -1.886 -0.356 ----- -2.445 -4.065 -0.061 RESID 55 (V): -0.660 -0.123 ----- -4.023 -2.314 -0.305 RESID 56 (D): -2.655 -0.118 ----- -4.019 -3.818 -0.327 RESID 57 (A): 2.088 -0.089 ----- -2.566 ----- -0.506 RESID 58 (D): -2.990 -0.220 ----- -5.022 -5.354 -0.021 RESID 59 (G): 0.390 ----- ----- -1.043 ----- -1.234 RESID 60 (N): 0.633 -0.440 ----- -2.762 -5.304 -0.380 RESID 61 (G): 4.313 ----- ----- -2.775 ----- 1.700 RESID 62 (T): -3.352 -0.390 ----- -3.192 -1.883 -0.386 RESID 63 (I): -0.851 0.428 ----- -2.664 -3.680 0.186 RESID 64 (D): 1.736 -0.064 ----- -4.069 -3.805 0.299 RESID 65 (F): 2.191 -0.674 ----- -0.756 ----- 0.388 RESID 67 (E): 2.613 -0.469 ----- -0.764 -2.054 -1.320 RESID 68 (F): 2.335 -0.657 ----- -3.026 -2.274 0.433 RESID 69 (L): 1.794 -0.124 ----- -2.307 -2.004 0.934 RESID 70 (T): -0.842 -0.142 ----- -2.750 -2.363 0.090 RESID 71 (M): 0.090 -0.301 ----- -2.278 -2.994 -0.260 RESID 72 (M): -1.554 -0.387 ----- -2.184 -4.226 0.166 RESID 73 (A): 1.322 -0.294 ----- -1.902 -3.122 0.644 RESID 74 (R): -2.451 -0.295 ----- -3.002 -5.151 -0.126 RESID 75 (K): 1.631 -0.299 ----- -2.370 -3.371 0.076 RESID 76 (M): -0.634 -0.230 ----- -1.934 -2.094 0.448 RESID 77 (K): -1.113 -0.199 ----- -3.346 -6.617 -0.258 RESID 78 (D): 2.838 -0.236 ----- -3.432 -3.053 0.423 RESID 79 (T): 3.482 0.114 ----- -2.724 -1.129 -0.018 RESID 80 (D): 0.943 -0.546 ----- -2.897 -3.510 -0.305 RESID 81 (S): 1.162 -0.848 ----- -1.702 -2.245 -0.382 RESID 82 (E): -0.776 -0.266 ----- -1.835 -2.797 -0.215 RESID 83 (E): 1.137 -0.347 ----- -2.331 -2.488 0.215 RESID 84 (E): 0.565 ----- ----- -3.814 0.890 0.585 RESID 85 (I): -0.290 -0.172 ----- -4.383 -2.194 0.544 RESID 86 (R): 1.355 -0.046 ----- -2.175 -3.169 0.398 RESID 87 (E): 0.691 -0.366 ----- -2.575 -3.103 0.290 RESID 88 (A): 0.671 -0.330 ----- -1.879 -3.988 0.874 RESID 89 (F): 0.530 -0.851 ----- -1.414 -3.206 0.620 RESID 90 (R): -1.251 -0.452 ----- -2.770 -2.414 -0.006 RESID 91 (V): 0.800 -0.515 ----- -1.776 -3.334 -0.053 RESID 92 (F): -4.567 -0.322 ----- -3.132 -0.160 -0.572 RESID 93 (D): -0.879 -0.341 ----- -2.444 -2.982 0.124 RESID 94 (K): 1.939 -0.496 ----- -2.618 -2.875 -0.559 RESID 95 (D): -3.138 -0.287 ----- -3.939 -4.588 -0.087 RESID 96 (G): 1.434 ----- ----- -1.691 ----- -0.818 RESID 97 (N): 0.435 -0.222 ----- -3.879 -2.289 -0.171 RESID 98 (G): 5.735 ----- ----- -3.944 ----- 2.100 RESID 99 (Y): -2.081 -0.175 ----- -3.009 -2.415 -0.090 RESID 100 (I): 3.843 0.302 ----- -2.442 -2.840 1.427 RESID 101 (S): 0.051 0.022 ----- -5.162 -0.289 0.285 RESID 102 (A): -2.814 -0.358 ----- -2.061 -3.580 0.165 RESID 103 (A): -2.138 -0.298 ----- -2.117 -3.210 -0.303 RESID 104 (E): 1.140 -0.299 ----- -2.552 -4.077 -0.673 RESID 105 (L): 1.180 0.051 ----- -2.312 -3.062 0.619 RESID 106 (R): 0.621 -0.069 ----- -2.356 -2.912 1.274 RESID 107 (H): 1.282 -0.084 ----- -3.077 -2.657 0.312 RESID 108 (V): 1.073 -0.688 ----- -1.490 -2.552 -0.778 RESID 109 (M): -1.998 -0.292 ----- -3.838 -5.588 0.381 RESID 110 (T): 2.099 -0.740 ----- -0.520 -2.784 0.171 RESID 111 (N): 3.350 -0.370 ----- -2.107 -3.748 -0.068 RESID 112 (L): 2.092 -0.207 ----- -2.050 -2.779 0.331 RESID 113 (G): 1.326 ----- ----- -2.240 ----- 0.396 RESID 114 (E): 1.160 -0.268 ----- -3.092 -5.437 0.004 RESID 115 (K): 0.523 -0.316 ----- -2.730 -3.437 -0.154 RESID 116 (L): -0.206 -0.172 ----- -2.288 -4.092 -0.523 RESID 117 (T): 0.477 ----- ----- -2.500 -1.989 0.490 RESID 118 (D): 0.143 -0.387 ----- -2.339 -4.182 0.021 RESID 119 (E): 0.438 -0.137 ----- -1.793 -3.162 -0.264 RESID 120 (E): 1.991 -0.302 ----- -1.951 -2.361 0.214 RESID 121 (V): 2.012 -0.330 ----- -1.183 -3.243 0.669 RESID 122 (D): 0.064 -0.189 ----- -2.911 -3.507 0.108 RESID 123 (E): 1.593 -0.236 ----- -1.777 -3.364 0.342 RESID 124 (M): 2.437 -0.406 ----- -0.767 -3.498 0.182 RESID 125 (I): -2.235 -0.389 ----- -3.954 -3.950 0.346 RESID 126 (R): -1.809 -0.657 ----- -1.836 -2.232 0.262 RESID 127 (E): -2.394 -0.378 ----- -1.469 -2.755 -0.759 RESID 128 (A): -3.295 0.007 ----- -3.853 -1.205 -0.457 RESID 129 (D): -2.842 -0.173 ----- -2.783 -1.329 -0.918 RESID 130 (I): 8.139 -0.307 ----- -3.022 -2.584 0.314 RESID 131 (D): -2.307 -0.346 ----- -2.057 -3.050 -0.106 RESID 132 (G): 0.031 ----- ----- -1.805 ----- -0.809 RESID 133 (D): 0.913 -0.265 ----- -3.248 ----- 0.165 RESID 134 (G): 6.296 ----- ----- -2.168 ----- 1.450 RESID 135 (Q): -1.713 -0.686 ----- -3.182 -3.724 0.134 RESID 136 (V): 3.623 0.518 ----- -1.681 -1.290 0.288 RESID 137 (N): 4.825 0.253 ----- -3.443 -4.272 0.919 RESID 138 (Y): 2.085 0.364 ----- -0.381 -1.761 -0.234 RESID 139 (E): -1.067 -0.205 ----- -1.278 -3.007 0.434 RESID 140 (E): 0.005 -0.240 ----- -2.677 -3.276 0.288 RESID 141 (F): 4.889 -0.631 ----- -2.024 -1.777 -0.001 RESID 142 (V): 0.133 -0.678 ----- -1.759 -3.249 0.719 RESID 143 (Q): 1.067 -0.186 ----- -1.991 -3.775 0.262 RESID 144 (M): -0.790 -0.120 ----- -2.989 -2.702 -0.269 RESID 145 (M): -0.158 -0.419 ----- -2.915 -3.764 -0.212 RESID 146 (T): -1.563 -0.156 ----- -2.474 -2.014 0.019 RESID 147 (A): 2.143 -0.221 ----- -1.945 -3.564 0.263 DATA CS_STAT_INFO N RMS: 2.275 ppm Count: 144 Average Difference: -0.289 +/- 2.264 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 151 Average Difference: 0.217 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.637 ppm Count: 143 Average Difference: 2.444 +/- 0.994 ppm DATA CS_STAT_INFO CB RMS: 3.225 ppm Count: 126 Average Difference: 3.025 +/- 1.123 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 144 Average Difference: -0.095 +/- 0.575 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.442 120.442 120.265 0.177 RESID 2 (D): HA 4.453 4.453 4.501 -0.048 RESID 2 (D): CA 51.929 51.929 54.503 -2.574 RESID 2 (D): CB 38.505 38.505 41.342 -2.837 RESID 2 (D): H 8.521 8.521 8.359 0.162 RESID 3 (Q): N 119.769 119.769 121.401 -1.632 RESID 3 (Q): HA 4.218 4.218 4.494 -0.276 RESID 3 (Q): CA 52.686 52.686 55.395 -2.709 RESID 3 (Q): H 8.199 8.199 8.429 -0.230 RESID 4 (L): N 120.939 120.939 123.120 -2.181 RESID 4 (L): HA 4.483 4.483 4.464 0.019 RESID 4 (L): CA 51.584 51.584 54.404 -2.820 RESID 4 (L): CB 40.561 40.561 43.302 -2.741 RESID 4 (L): H 7.510 7.510 8.411 -0.901 RESID 5 (T): N 112.777 112.777 113.836 -1.059 RESID 5 (T): HA 4.253 4.253 4.569 -0.316 RESID 5 (T): CA 57.873 57.873 61.255 -3.382 RESID 5 (T): CB 68.203 68.203 70.567 -2.364 RESID 5 (T): H 8.576 8.576 8.222 0.354 RESID 6 (E): N 120.254 120.254 119.745 0.509 RESID 6 (E): HA 3.794 3.794 4.052 -0.258 RESID 6 (E): CA 57.645 57.645 59.221 -1.576 RESID 6 (E): CB 26.286 26.286 29.222 -2.936 RESID 6 (E): H 8.874 8.874 8.857 0.017 RESID 7 (E): N 119.637 119.637 118.964 0.673 RESID 7 (E): HA 3.896 3.896 4.160 -0.264 RESID 7 (E): CA 57.176 57.176 59.276 -2.100 RESID 7 (E): CB 26.054 26.054 29.186 -3.132 RESID 7 (E): H 8.536 8.536 8.329 0.207 RESID 8 (Q): N 120.086 120.086 118.747 1.339 RESID 8 (Q): HA 3.838 3.838 4.215 -0.377 RESID 8 (Q): CA 56.411 56.411 57.773 -1.362 RESID 8 (Q): CB 26.625 26.625 28.839 -2.214 RESID 8 (Q): H 7.499 7.499 7.747 -0.248 RESID 9 (I): N 120.295 120.295 119.624 0.671 RESID 9 (I): HA 3.667 3.667 3.865 -0.198 RESID 9 (I): CA 64.046 64.046 63.843 0.203 RESID 9 (I): H 8.405 8.405 8.803 -0.398 RESID 10 (A): N 121.503 121.503 121.303 0.200 RESID 10 (A): HA 3.911 3.911 4.162 -0.251 RESID 10 (A): CA 52.657 52.657 55.285 -2.628 RESID 10 (A): CB 14.975 14.975 18.153 -3.178 RESID 10 (A): H 7.949 7.949 7.551 0.398 RESID 11 (E): N 118.352 118.352 117.882 0.470 RESID 11 (E): HA 3.838 3.838 4.180 -0.342 RESID 11 (E): CA 56.673 56.673 59.024 -2.351 RESID 11 (E): CB 26.968 26.968 29.559 -2.591 RESID 11 (E): H 7.700 7.700 7.992 -0.292 RESID 12 (F): N 117.277 117.277 120.759 -3.482 RESID 12 (F): HA 4.477 4.477 4.414 0.063 RESID 12 (F): CA 59.655 59.655 60.714 -1.059 RESID 12 (F): CB 35.535 35.535 39.055 -3.520 RESID 12 (F): H 8.211 8.211 7.397 0.814 RESID 13 (K): N 122.928 122.928 119.403 3.525 RESID 13 (K): HA 3.925 3.925 3.159 0.766 RESID 13 (K): CA 57.154 57.154 59.134 -1.980 RESID 13 (K): CB 26.169 26.169 31.843 -5.674 RESID 13 (K): H 8.925 8.925 7.327 1.598 RESID 14 (E): N 119.706 119.706 118.079 1.627 RESID 14 (E): HA 3.858 3.858 4.119 -0.261 RESID 14 (E): CA 56.336 56.336 58.541 -2.204 RESID 14 (E): CB 26.283 26.283 29.682 -3.399 RESID 14 (E): H 7.824 7.824 7.604 0.220 RESID 15 (A): N 123.880 123.880 121.874 2.006 RESID 15 (A): HA 3.867 3.867 4.336 -0.469 RESID 15 (A): CA 52.835 52.835 54.336 -1.501 RESID 15 (A): CB 15.203 15.203 18.872 -3.669 RESID 15 (A): H 8.124 8.124 7.971 0.153 RESID 16 (F): N 118.972 118.972 118.958 0.014 RESID 16 (F): HA 3.132 3.132 4.027 -0.895 RESID 16 (F): CA 58.983 58.983 59.669 -0.686 RESID 16 (F): CB 36.449 36.449 39.145 -2.696 RESID 16 (F): H 8.446 8.446 8.221 0.225 RESID 17 (S): N 114.737 114.737 112.840 1.897 RESID 17 (S): HA 3.902 3.902 4.275 -0.373 RESID 17 (S): CA 58.999 58.999 59.992 -0.993 RESID 17 (S): CB 60.436 60.436 62.817 -2.381 RESID 17 (S): H 7.874 7.874 7.902 -0.028 RESID 18 (L): N 120.225 120.225 120.794 -0.569 RESID 18 (L): HA 3.785 3.785 4.059 -0.274 RESID 18 (L): CA 54.729 54.729 57.404 -2.675 RESID 18 (L): CB 38.162 38.162 42.193 -4.031 RESID 18 (L): H 7.183 7.183 7.330 -0.147 RESID 19 (F): N 112.357 112.357 113.566 -1.209 RESID 19 (F): CA 56.424 56.424 58.531 -2.107 RESID 19 (F): H 6.977 6.977 7.464 -0.487 RESID 20 (D): N 117.274 117.274 120.383 -3.109 RESID 20 (D): HA 4.432 4.432 4.802 -0.370 RESID 20 (D): CA 49.512 49.512 52.917 -3.405 RESID 20 (D): CB 36.677 36.677 39.805 -3.128 RESID 20 (D): H 7.446 7.446 7.634 -0.188 RESID 21 (K): N 124.296 124.296 120.201 4.095 RESID 21 (K): HA 3.838 3.838 4.179 -0.341 RESID 21 (K): CA 55.679 55.679 58.000 -2.321 RESID 21 (K): CB 29.595 29.595 32.437 -2.842 RESID 21 (K): H 7.520 7.520 7.723 -0.203 RESID 22 (D): N 113.761 113.761 117.560 -3.799 RESID 22 (D): HA 4.434 4.434 4.660 -0.226 RESID 22 (D): CA 50.061 50.061 54.377 -4.316 RESID 22 (D): CB 36.563 36.563 41.441 -4.878 RESID 22 (D): H 7.819 7.819 7.859 -0.040 RESID 23 (G): N 108.838 108.838 108.133 0.705 RESID 23 (G): CA 44.305 44.305 45.749 -1.444 RESID 23 (G): H 7.497 7.497 8.184 -0.687 RESID 24 (D): N 120.790 120.790 119.828 0.962 RESID 24 (D): HA 4.350 4.350 4.788 -0.438 RESID 24 (D): CA 50.853 50.853 53.924 -3.071 RESID 24 (D): CB 37.363 37.363 41.441 -4.078 RESID 24 (D): H 8.312 8.312 8.498 -0.186 RESID 25 (G): N 112.499 112.499 109.702 2.797 RESID 25 (G): CA 42.420 42.420 45.221 -2.801 RESID 25 (G): H 10.352 10.352 8.153 2.199 RESID 26 (T): N 111.781 111.781 111.930 -0.149 RESID 26 (T): HA 5.316 5.316 5.687 -0.371 RESID 26 (T): CA 56.878 56.878 60.783 -3.905 RESID 26 (T): CB 70.031 70.031 72.321 -2.290 RESID 26 (T): H 8.018 8.018 9.117 -1.099 RESID 27 (I): N 126.162 126.162 123.777 2.385 RESID 27 (I): HA 4.658 4.658 4.506 0.152 RESID 27 (I): CA 58.477 58.477 58.283 0.194 RESID 27 (I): CB 37.572 37.572 37.712 -0.140 RESID 27 (I): H 9.769 9.769 8.626 1.143 RESID 28 (T): N 116.311 116.311 118.126 -1.815 RESID 28 (T): HA 4.669 4.669 5.005 -0.336 RESID 28 (T): CA 56.878 56.878 61.724 -4.846 RESID 28 (T): CB 69.688 69.688 70.167 -0.479 RESID 28 (T): H 8.302 8.302 8.571 -0.269 RESID 29 (T): N 112.465 112.465 113.381 -0.916 RESID 29 (T): HA 3.633 3.633 4.054 -0.421 RESID 29 (T): CA 63.820 63.820 65.790 -1.970 RESID 29 (T): CB 65.160 65.160 68.556 -3.396 RESID 29 (T): H 9.078 9.078 8.555 0.523 RESID 30 (K): N 120.792 120.792 120.229 0.563 RESID 30 (K): HA 3.955 3.955 4.173 -0.218 RESID 30 (K): CA 56.569 56.569 59.031 -2.462 RESID 30 (K): CB 29.595 29.595 31.613 -2.018 RESID 30 (K): H 7.467 7.467 8.133 -0.666 RESID 31 (E): N 121.359 121.359 120.126 1.233 RESID 31 (E): HA 3.906 3.906 4.140 -0.234 RESID 31 (E): CA 56.677 56.677 58.770 -2.093 RESID 31 (E): CB 27.082 27.082 29.288 -2.206 RESID 31 (E): H 7.574 7.574 7.664 -0.090 RESID 32 (L): N 120.087 120.087 120.618 -0.531 RESID 32 (L): HA 4.057 4.057 4.381 -0.324 RESID 32 (L): CA 55.572 55.572 57.746 -2.174 RESID 32 (L): CB 39.852 39.852 42.108 -2.256 RESID 32 (L): H 8.712 8.712 7.670 1.042 RESID 33 (G): N 105.634 105.634 104.970 0.664 RESID 33 (G): CA 45.637 45.637 47.087 -1.450 RESID 33 (G): H 8.696 8.696 7.720 0.976 RESID 34 (T): N 117.265 117.265 118.695 -1.430 RESID 34 (T): HA 3.810 3.810 3.962 -0.152 RESID 34 (T): CA 64.259 64.259 66.514 -2.255 RESID 34 (T): CB 66.033 66.033 68.628 -2.595 RESID 34 (T): H 7.785 7.785 7.727 0.058 RESID 35 (V): N 121.498 121.498 120.310 1.188 RESID 35 (V): HA 3.401 3.401 3.847 -0.446 RESID 35 (V): CA 64.308 64.308 65.446 -1.138 RESID 35 (V): CB 28.796 28.796 31.273 -2.477 RESID 35 (V): H 7.268 7.268 7.377 -0.109 RESID 36 (M): N 117.302 117.302 117.249 0.053 RESID 36 (M): HA 3.842 3.842 4.289 -0.447 RESID 36 (M): CA 56.606 56.606 57.239 -0.633 RESID 36 (M): CB 28.453 28.453 31.459 -3.006 RESID 36 (M): H 8.487 8.487 7.536 0.951 RESID 37 (R): N 118.262 118.262 119.430 -1.168 RESID 37 (R): HA 4.657 4.657 4.355 0.302 RESID 37 (R): CA 56.480 56.480 59.046 -2.566 RESID 37 (R): CB 26.740 26.740 30.366 -3.626 RESID 37 (R): H 8.330 8.330 7.608 0.722 RESID 38 (S): N 117.873 117.873 113.500 4.373 RESID 38 (S): H 7.815 7.815 7.586 0.229 RESID 39 (L): N 117.970 117.970 118.587 -0.617 RESID 39 (L): HA 4.072 4.072 4.350 -0.278 RESID 39 (L): CA 51.438 51.438 55.215 -3.777 RESID 39 (L): CB 38.162 38.162 42.408 -4.246 RESID 39 (L): H 7.326 7.326 7.229 0.097 RESID 40 (G): N 106.755 106.755 105.809 0.946 RESID 40 (G): CA 42.664 42.664 44.856 -2.192 RESID 40 (G): H 7.636 7.636 7.652 -0.016 RESID 41 (Q): N 118.316 118.316 119.609 -1.293 RESID 41 (Q): HA 4.285 4.285 4.587 -0.302 RESID 41 (Q): CA 50.853 50.853 54.159 -3.306 RESID 41 (Q): CB 27.311 27.311 31.866 -4.555 RESID 41 (Q): H 7.827 7.827 8.058 -0.231 RESID 42 (N): N 115.866 115.866 120.552 -4.686 RESID 42 (N): HA 5.013 5.013 5.082 -0.069 RESID 42 (N): CA 48.562 48.562 51.664 -3.102 RESID 42 (N): CB 36.318 36.318 39.501 -3.183 RESID 42 (N): H 8.557 8.557 8.669 -0.112 RESID 44 (T): N 113.035 113.035 114.508 -1.473 RESID 44 (T): HA 4.296 4.296 4.481 -0.185 RESID 44 (T): CA 57.922 57.922 60.732 -2.810 RESID 44 (T): CB 68.317 68.317 70.766 -2.450 RESID 44 (T): H 8.694 8.694 7.921 0.773 RESID 45 (E): N 120.283 120.283 121.250 -0.967 RESID 45 (E): HA 3.896 3.896 4.099 -0.203 RESID 45 (E): CA 57.356 57.356 59.659 -2.303 RESID 45 (E): CB 25.716 25.716 29.561 -3.845 RESID 45 (E): H 8.687 8.687 8.831 -0.144 RESID 46 (A): N 120.685 120.685 121.634 -0.949 RESID 46 (A): HA 3.870 3.870 4.256 -0.386 RESID 46 (A): CA 52.316 52.316 54.575 -2.259 RESID 46 (A): CB 15.089 15.089 18.008 -2.919 RESID 46 (A): H 8.153 8.153 8.260 -0.107 RESID 47 (E): N 118.546 118.546 117.933 0.613 RESID 47 (E): HA 3.859 3.859 4.184 -0.325 RESID 47 (E): CA 56.508 56.508 58.895 -2.387 RESID 47 (E): CB 26.740 26.740 29.267 -2.527 RESID 47 (E): H 7.554 7.554 8.465 -0.911 RESID 48 (L): N 120.085 120.085 119.160 0.925 RESID 48 (L): HA 3.940 3.940 4.148 -0.208 RESID 48 (L): CA 55.368 55.368 57.734 -2.366 RESID 48 (L): CB 39.419 39.419 42.053 -2.634 RESID 48 (L): H 8.247 8.247 7.810 0.437 RESID 49 (Q): N 118.119 118.119 116.202 1.917 RESID 49 (Q): HA 3.913 3.913 4.017 -0.104 RESID 49 (Q): CA 56.703 56.703 58.461 -1.758 RESID 49 (Q): CB 26.397 26.397 27.945 -1.548 RESID 49 (Q): H 7.891 7.891 7.728 0.163 RESID 50 (D): N 119.263 119.263 121.611 -2.348 RESID 50 (D): HA 4.179 4.179 4.452 -0.273 RESID 50 (D): CA 54.876 54.876 56.751 -1.875 RESID 50 (D): CB 37.248 37.248 40.964 -3.716 RESID 50 (D): H 7.803 7.803 7.617 0.186 RESID 51 (M): N 120.178 120.178 117.078 3.100 RESID 51 (M): HA 3.966 3.966 4.228 -0.262 RESID 51 (M): CA 57.074 57.074 58.521 -1.447 RESID 51 (M): CB 29.975 29.975 33.133 -3.158 RESID 51 (M): H 7.831 7.831 7.464 0.367 RESID 52 (I): N 116.856 116.856 121.375 -4.519 RESID 52 (I): HA 3.348 3.348 3.666 -0.318 RESID 52 (I): CA 61.675 61.675 64.203 -2.528 RESID 52 (I): CB 33.822 33.822 37.168 -3.346 RESID 52 (I): H 7.703 7.703 7.656 0.047 RESID 53 (N): N 117.417 117.417 114.617 2.800 RESID 53 (N): HA 4.253 4.253 4.451 -0.198 RESID 53 (N): CA 53.041 53.041 55.604 -2.563 RESID 53 (N): CB 35.078 35.078 38.253 -3.175 RESID 53 (N): H 8.187 8.187 7.834 0.353 RESID 54 (E): N 116.996 116.996 118.666 -1.670 RESID 54 (E): HA 3.859 3.859 4.203 -0.344 RESID 54 (E): CA 55.874 55.874 58.496 -2.622 RESID 54 (E): CB 26.397 26.397 30.460 -4.063 RESID 54 (E): H 7.391 7.391 7.445 -0.054 RESID 55 (V): N 114.596 114.596 114.303 0.293 RESID 55 (V): HA 3.987 3.987 4.150 -0.163 RESID 55 (V): CA 58.945 58.945 62.466 -3.521 RESID 55 (V): CB 30.738 30.738 32.644 -1.906 RESID 55 (V): H 7.151 7.151 7.492 -0.341 RESID 56 (D): N 119.670 119.670 122.276 -2.606 RESID 56 (D): HA 4.317 4.317 4.404 -0.087 RESID 56 (D): CA 51.356 51.356 55.590 -4.234 RESID 56 (D): CB 37.591 37.591 41.233 -3.642 RESID 56 (D): H 7.913 7.913 8.229 -0.316 RESID 57 (A): N 131.491 131.491 128.708 2.783 RESID 57 (A): HA 4.101 4.101 4.154 -0.053 RESID 57 (A): CA 51.183 51.183 53.711 -2.528 RESID 57 (A): H 8.126 8.126 8.751 -0.625 RESID 58 (D): N 114.255 114.255 117.865 -3.610 RESID 58 (D): HA 4.434 4.434 4.648 -0.214 RESID 58 (D): CA 49.960 49.960 54.243 -4.283 RESID 58 (D): CB 36.563 36.563 41.789 -5.226 RESID 58 (D): H 8.130 8.130 8.183 -0.053 RESID 59 (G): N 108.987 108.987 107.181 1.806 RESID 59 (G): CA 44.296 44.296 45.306 -1.010 RESID 59 (G): H 7.504 7.504 8.479 -0.975 RESID 60 (N): N 118.770 118.770 119.968 -1.198 RESID 60 (N): HA 4.429 4.429 4.883 -0.454 RESID 60 (N): CA 49.859 49.859 52.387 -2.528 RESID 60 (N): CB 34.507 34.507 39.769 -5.262 RESID 60 (N): H 8.095 8.095 8.743 -0.648 RESID 61 (G): N 112.773 112.773 109.092 3.681 RESID 61 (G): CA 42.712 42.712 45.342 -2.630 RESID 61 (G): H 10.280 10.280 8.671 1.609 RESID 62 (T): N 108.117 108.117 110.718 -2.601 RESID 62 (T): HA 4.672 4.672 5.030 -0.358 RESID 62 (T): CA 56.878 56.878 59.752 -2.874 RESID 62 (T): CB 69.688 69.688 71.736 -2.048 RESID 62 (T): H 7.475 7.475 7.733 -0.258 RESID 63 (I): N 122.642 122.642 123.173 -0.531 RESID 63 (I): HA 4.796 4.796 4.379 0.417 RESID 63 (I): CA 57.812 57.812 59.997 -2.185 RESID 63 (I): CB 37.363 37.363 41.242 -3.878 RESID 63 (I): H 8.449 8.449 8.523 -0.074 RESID 64 (D): N 128.633 128.633 126.007 2.626 RESID 64 (D): HA 5.316 5.316 5.282 0.034 RESID 64 (D): CA 49.280 49.280 53.211 -3.931 RESID 64 (D): CB 39.761 39.761 43.577 -3.816 RESID 64 (D): H 9.011 9.011 8.464 0.547 RESID 65 (F): N 118.892 118.892 116.555 2.337 RESID 65 (F): HA 3.767 3.767 4.665 -0.898 RESID 65 (F): CA 60.213 60.213 60.846 -0.633 RESID 65 (F): H 8.766 8.766 8.482 0.284 RESID 67 (E): N 118.675 118.675 115.667 3.008 RESID 67 (E): HA 3.837 3.837 4.306 -0.469 RESID 67 (E): CA 56.605 56.605 56.993 -0.388 RESID 67 (E): CB 26.397 26.397 28.317 -1.921 RESID 67 (E): H 7.487 7.487 8.821 -1.334 RESID 68 (F): N 123.182 123.182 121.545 1.637 RESID 68 (F): HA 3.668 3.668 4.314 -0.646 RESID 68 (F): CA 58.429 58.429 61.678 -3.249 RESID 68 (F): CB 37.591 37.591 39.852 -2.261 RESID 68 (F): H 8.066 8.066 7.719 0.347 RESID 69 (L): N 119.530 119.530 117.896 1.634 RESID 69 (L): HA 3.955 3.955 4.121 -0.166 RESID 69 (L): CA 54.774 54.774 57.033 -2.259 RESID 69 (L): CB 39.419 39.419 41.380 -1.961 RESID 69 (L): H 8.672 8.672 7.803 0.869 RESID 70 (T): N 113.765 113.765 114.700 -0.935 RESID 70 (T): HA 3.806 3.806 3.990 -0.184 RESID 70 (T): CA 63.861 63.861 66.305 -2.444 RESID 70 (T): CB 66.147 66.147 68.472 -2.325 RESID 70 (T): H 7.909 7.909 7.802 0.107 RESID 71 (M): N 119.518 119.518 119.332 0.186 RESID 71 (M): HA 3.881 3.881 4.304 -0.423 RESID 71 (M): CA 56.106 56.106 57.100 -0.994 RESID 71 (M): CB 29.595 29.595 32.369 -2.774 RESID 71 (M): H 7.120 7.120 7.399 -0.279 RESID 72 (M): N 116.280 116.280 117.978 -1.698 RESID 72 (M): HA 3.817 3.817 4.236 -0.419 RESID 72 (M): CA 55.111 55.111 57.536 -2.425 RESID 72 (M): CB 27.892 27.892 32.173 -4.281 RESID 72 (M): H 7.737 7.737 7.507 0.230 RESID 73 (A): N 119.984 119.984 118.763 1.221 RESID 73 (A): HA 3.838 3.838 4.141 -0.303 RESID 73 (A): CA 51.812 51.812 53.784 -1.972 RESID 73 (A): CB 15.203 15.203 18.349 -3.146 RESID 73 (A): H 8.322 8.322 7.646 0.676 RESID 74 (R): N 116.354 116.354 118.818 -2.464 RESID 74 (R): HA 3.838 3.838 4.141 -0.303 RESID 74 (R): CA 55.957 55.957 59.018 -3.061 RESID 74 (R): CB 25.255 25.255 30.428 -5.173 RESID 74 (R): H 7.264 7.264 7.385 -0.121 RESID 75 (K): N 120.084 120.084 118.521 1.563 RESID 75 (K): HA 3.948 3.948 4.259 -0.311 RESID 75 (K): CA 54.859 54.859 57.320 -2.461 RESID 75 (K): CB 28.681 28.681 32.035 -3.354 RESID 75 (K): H 7.756 7.756 7.624 0.132 RESID 76 (M): N 117.139 117.139 117.672 -0.533 RESID 76 (M): HA 4.168 4.168 4.400 -0.232 RESID 76 (M): CA 54.704 54.704 56.812 -2.108 RESID 76 (M): CB 30.052 30.052 32.238 -2.186 RESID 76 (M): H 7.985 7.985 7.559 0.425 RESID 77 (K): N 116.614 116.614 117.705 -1.091 RESID 77 (K): HA 4.221 4.221 4.428 -0.207 RESID 77 (K): CA 53.184 53.184 56.523 -3.339 RESID 77 (K): CB 26.283 26.283 32.998 -6.715 RESID 77 (K): H 7.275 7.275 7.495 -0.220 RESID 78 (D): N 123.187 123.187 120.311 2.876 RESID 78 (D): HA 4.451 4.451 4.684 -0.233 RESID 78 (D): CA 51.732 51.732 55.185 -3.453 RESID 78 (D): CB 38.391 38.391 41.276 -2.885 RESID 78 (D): H 8.181 8.181 7.768 0.413 RESID 79 (T): N 114.325 114.325 111.370 2.955 RESID 79 (T): HA 4.034 4.034 3.959 0.075 RESID 79 (T): CA 61.322 61.322 64.276 -2.954 RESID 79 (T): CB 66.147 66.147 67.163 -1.016 RESID 79 (T): H 8.377 8.377 8.364 0.013 RESID 80 (D): N 120.844 120.844 119.474 1.370 RESID 80 (D): HA 4.305 4.305 4.831 -0.526 RESID 80 (D): CA 51.672 51.672 54.239 -2.567 RESID 80 (D): CB 37.591 37.591 40.639 -3.048 RESID 80 (D): H 8.223 8.223 8.387 -0.164 RESID 81 (S): N 115.729 115.729 114.353 1.376 RESID 81 (S): HA 3.911 3.911 4.673 -0.762 RESID 81 (S): CA 57.939 57.939 59.803 -1.865 RESID 81 (S): CB 60.664 60.664 62.755 -2.091 RESID 81 (S): H 7.785 7.785 8.171 -0.386 RESID 82 (E): N 121.960 121.960 122.885 -0.925 RESID 82 (E): HA 3.896 3.896 4.033 -0.137 RESID 82 (E): CA 56.829 56.829 59.224 -2.395 RESID 82 (E): CB 26.625 26.625 29.392 -2.768 RESID 82 (E): H 8.208 8.208 8.612 -0.404 RESID 83 (E): N 118.040 118.040 116.986 1.054 RESID 83 (E): HA 3.838 3.838 4.151 -0.313 RESID 83 (E): CA 55.945 55.945 58.715 -2.771 RESID 83 (E): CB 26.832 26.832 29.195 -2.363 RESID 83 (E): H 7.898 7.898 7.765 0.133 RESID 84 (E): N 118.825 118.825 120.051 -1.226 RESID 84 (E): CA 54.758 54.758 58.914 -4.157 RESID 84 (E): CB 30.852 30.852 29.877 0.975 RESID 84 (E): H 8.154 8.154 7.651 0.503 RESID 85 (I): N 119.310 119.310 119.540 -0.230 RESID 85 (I): HA 3.767 3.767 3.871 -0.104 RESID 85 (I): CA 59.858 59.858 64.695 -4.837 RESID 85 (I): CB 35.649 35.649 37.887 -2.238 RESID 85 (I): H 7.793 7.793 7.501 0.292 RESID 86 (R): N 120.640 120.640 119.608 1.032 RESID 86 (R): HA 3.925 3.925 3.940 -0.015 RESID 86 (R): CA 57.265 57.265 59.425 -2.159 RESID 86 (R): CB 26.854 26.854 29.294 -2.441 RESID 86 (R): H 8.177 8.177 7.872 0.305 RESID 87 (E): N 119.448 119.448 119.719 -0.271 RESID 87 (E): HA 3.852 3.852 4.205 -0.353 RESID 87 (E): CA 56.643 56.643 59.198 -2.555 RESID 87 (E): CB 26.054 26.054 29.114 -3.060 RESID 87 (E): H 7.828 7.828 7.736 0.092 RESID 88 (A): N 122.592 122.592 122.531 0.061 RESID 88 (A): HA 4.028 4.028 4.358 -0.330 RESID 88 (A): CA 52.596 52.596 54.712 -2.116 RESID 88 (A): CB 14.632 14.632 18.575 -3.943 RESID 88 (A): H 8.283 8.283 7.674 0.609 RESID 89 (F): N 119.245 119.245 119.304 -0.059 RESID 89 (F): HA 3.114 3.114 3.944 -0.830 RESID 89 (F): CA 59.545 59.545 61.039 -1.494 RESID 89 (F): CB 36.335 36.335 39.574 -3.239 RESID 89 (F): H 8.423 8.423 8.484 -0.061 RESID 90 (R): N 117.455 117.455 119.013 -1.558 RESID 90 (R): HA 3.849 3.849 4.120 -0.271 RESID 90 (R): CA 56.313 56.313 59.028 -2.715 RESID 90 (R): CB 27.197 27.197 29.782 -2.585 RESID 90 (R): H 7.840 7.840 7.819 0.021 RESID 91 (V): N 118.698 118.698 118.557 0.141 RESID 91 (V): HA 3.252 3.252 3.860 -0.608 RESID 91 (V): CA 63.333 63.333 64.578 -1.245 RESID 91 (V): CB 28.110 28.110 31.321 -3.211 RESID 91 (V): H 7.262 7.262 7.438 -0.176 RESID 92 (F): N 112.495 112.495 117.556 -5.061 RESID 92 (F): HA 3.934 3.934 4.320 -0.386 RESID 92 (F): CA 57.181 57.181 60.249 -3.068 RESID 92 (F): CB 39.419 39.419 39.878 -0.459 RESID 92 (F): H 6.693 6.693 7.533 -0.840 RESID 93 (D): N 117.214 117.214 118.581 -1.367 RESID 93 (D): HA 4.434 4.434 4.595 -0.161 RESID 93 (D): CA 49.781 49.781 52.371 -2.590 RESID 93 (D): CB 36.449 36.449 38.768 -2.319 RESID 93 (D): H 7.954 7.954 8.022 -0.068 RESID 94 (K): N 125.565 125.565 122.729 2.836 RESID 94 (K): HA 3.779 3.779 4.218 -0.439 RESID 94 (K): CA 55.679 55.679 58.355 -2.676 RESID 94 (K): CB 29.595 29.595 32.482 -2.887 RESID 94 (K): H 7.671 7.671 7.809 -0.138 RESID 95 (D): N 114.041 114.041 116.421 -2.380 RESID 95 (D): HA 4.408 4.408 4.769 -0.361 RESID 95 (D): CA 50.213 50.213 53.803 -3.590 RESID 95 (D): CB 36.563 36.563 41.420 -4.857 RESID 95 (D): H 7.944 7.944 7.918 0.026 RESID 96 (G): N 108.849 108.849 108.868 -0.019 RESID 96 (G): CA 44.199 44.199 45.931 -1.732 RESID 96 (G): H 7.529 7.529 7.426 0.103 RESID 97 (N): N 119.410 119.410 119.995 -0.585 RESID 97 (N): HA 4.424 4.424 4.606 -0.182 RESID 97 (N): CA 49.683 49.683 53.125 -3.442 RESID 97 (N): CB 36.563 36.563 38.676 -2.113 RESID 97 (N): H 8.234 8.234 8.432 -0.198 RESID 98 (G): N 112.073 112.073 105.955 6.118 RESID 98 (G): CA 42.176 42.176 45.673 -3.497 RESID 98 (G): H 10.298 10.298 8.301 1.997 RESID 99 (Y): N 116.011 116.011 116.369 -0.358 RESID 99 (Y): HA 4.818 4.818 5.215 -0.397 RESID 99 (Y): CA 53.681 53.681 54.767 -1.085 RESID 99 (Y): CB 39.875 39.875 40.155 -0.280 RESID 99 (Y): H 7.497 7.497 7.142 0.355 RESID 100 (I): N 126.793 126.793 121.723 5.070 RESID 100 (I): HA 4.423 4.423 4.176 0.247 RESID 100 (I): CA 58.629 58.629 60.937 -2.308 RESID 100 (I): CB 35.748 35.748 38.428 -2.679 RESID 100 (I): H 9.833 9.833 8.908 0.925 RESID 101 (S): N 123.825 123.825 123.251 0.574 RESID 101 (S): HA 4.657 4.657 4.654 0.003 RESID 101 (S): CA 53.060 53.060 57.295 -4.236 RESID 101 (S): CB 64.091 64.091 64.737 -0.646 RESID 101 (S): H 8.870 8.870 8.490 0.380 RESID 102 (A): N 122.909 122.909 128.014 -5.105 RESID 102 (A): HA 3.764 3.764 4.141 -0.377 RESID 102 (A): CA 53.050 53.050 54.895 -1.845 RESID 102 (A): CB 14.975 14.975 18.677 -3.702 RESID 102 (A): H 9.209 9.209 9.086 0.123 RESID 103 (A): N 118.692 118.692 121.048 -2.356 RESID 103 (A): HA 3.874 3.874 4.067 -0.193 RESID 103 (A): CA 52.485 52.485 54.900 -2.415 RESID 103 (A): CB 15.203 15.203 18.228 -3.025 RESID 103 (A): H 8.146 8.146 7.896 0.250 RESID 104 (E): N 120.098 120.098 118.695 1.403 RESID 104 (E): HA 3.863 3.863 4.171 -0.308 RESID 104 (E): CA 56.575 56.575 58.696 -2.121 RESID 104 (E): CB 25.369 25.369 29.335 -3.966 RESID 104 (E): H 7.832 7.832 8.541 -0.709 RESID 105 (L): N 121.466 121.466 120.628 0.838 RESID 105 (L): HA 4.116 4.116 4.008 0.108 RESID 105 (L): CA 55.696 55.696 57.839 -2.143 RESID 105 (L): CB 38.962 38.962 41.986 -3.024 RESID 105 (L): H 8.300 8.300 7.824 0.476 RESID 106 (R): N 118.978 118.978 118.172 0.806 RESID 106 (R): HA 3.852 3.852 3.845 0.007 RESID 106 (R): CA 57.434 57.434 59.740 -2.306 RESID 106 (R): CB 27.084 27.084 30.118 -3.034 RESID 106 (R): H 8.882 8.882 7.670 1.212 RESID 107 (H): N 118.543 118.543 117.867 0.676 RESID 107 (H): HA 4.200 4.200 4.295 -0.095 RESID 107 (H): CA 56.825 56.825 59.551 -2.726 RESID 107 (H): CB 26.740 26.740 29.648 -2.908 RESID 107 (H): H 7.991 7.991 7.738 0.253 RESID 108 (V): N 118.687 118.687 118.565 0.122 RESID 108 (V): HA 3.092 3.092 3.630 -0.538 RESID 108 (V): CA 64.210 64.210 65.463 -1.253 RESID 108 (V): CB 28.910 28.910 31.511 -2.601 RESID 108 (V): H 7.425 7.425 7.357 0.068 RESID 109 (M): N 115.725 115.725 117.964 -2.239 RESID 109 (M): HA 3.944 3.944 4.310 -0.366 RESID 109 (M): CA 55.212 55.212 57.429 -2.217 RESID 109 (M): CB 27.425 27.425 32.249 -4.824 RESID 109 (M): H 7.972 7.972 7.597 0.375 RESID 110 (T): N 116.999 116.999 114.820 2.179 RESID 110 (T): HA 3.852 3.852 4.494 -0.642 RESID 110 (T): CA 63.918 63.918 64.751 -0.833 RESID 110 (T): CB 65.844 65.844 68.524 -2.680 RESID 110 (T): H 8.691 8.691 8.564 0.127 RESID 111 (N): N 123.893 123.893 120.709 3.184 RESID 111 (N): HA 4.241 4.241 4.585 -0.344 RESID 111 (N): CA 52.949 52.949 55.263 -2.314 RESID 111 (N): CB 34.964 34.964 38.717 -3.753 RESID 111 (N): H 7.911 7.911 7.981 -0.070 RESID 112 (L): N 119.244 119.244 117.141 2.103 RESID 112 (L): HA 4.072 4.072 4.195 -0.123 RESID 112 (L): CA 52.901 52.901 55.029 -2.127 RESID 112 (L): CB 39.533 39.533 42.401 -2.868 RESID 112 (L): H 7.618 7.618 7.320 0.298 RESID 113 (G): N 107.263 107.263 106.035 1.228 RESID 113 (G): CA 42.437 42.437 44.873 -2.436 RESID 113 (G): H 7.743 7.743 7.427 0.316 RESID 114 (E): N 120.073 120.073 118.927 1.146 RESID 114 (E): HA 4.290 4.290 4.587 -0.297 RESID 114 (E): CA 51.526 51.526 55.017 -3.491 RESID 114 (E): CB 27.539 27.539 33.067 -5.528 RESID 114 (E): H 7.857 7.857 7.753 0.104 RESID 115 (K): N 124.142 124.142 123.525 0.617 RESID 115 (K): HA 4.220 4.220 4.505 -0.285 RESID 115 (K): CA 52.894 52.894 55.726 -2.832 RESID 115 (K): CB 29.481 29.481 32.574 -3.093 RESID 115 (K): H 8.377 8.377 8.539 -0.162 RESID 116 (L): N 125.240 125.240 123.275 1.965 RESID 116 (L): HA 4.472 4.472 4.718 -0.246 RESID 116 (L): CA 51.438 51.438 53.332 -1.894 RESID 116 (L): CB 40.675 40.675 43.394 -2.719 RESID 116 (L): H 8.002 8.002 8.250 -0.248 RESID 117 (T): N 113.520 113.520 114.039 -0.519 RESID 117 (T): CA 57.922 57.922 61.562 -3.640 RESID 117 (T): CB 68.352 68.352 70.788 -2.436 RESID 117 (T): H 8.927 8.927 8.527 0.400 RESID 118 (D): N 120.859 120.859 122.248 -1.389 RESID 118 (D): HA 4.043 4.043 4.474 -0.431 RESID 118 (D): CA 55.165 55.165 56.939 -1.774 RESID 118 (D): CB 36.774 36.774 41.135 -4.361 RESID 118 (D): H 8.754 8.754 8.807 -0.053 RESID 119 (E): N 119.112 119.112 118.952 0.160 RESID 119 (E): HA 3.927 3.927 4.004 -0.077 RESID 119 (E): CA 57.190 57.190 59.002 -1.812 RESID 119 (E): CB 26.283 26.283 29.633 -3.350 RESID 119 (E): H 8.507 8.507 7.776 0.731 RESID 120 (E): N 120.059 120.059 118.087 1.972 RESID 120 (E): HA 3.858 3.858 4.160 -0.302 RESID 120 (E): CA 56.459 56.459 58.440 -1.981 RESID 120 (E): CB 27.517 27.517 29.860 -2.343 RESID 120 (E): H 7.809 7.809 7.601 0.208 RESID 121 (V): N 120.512 120.512 119.121 1.391 RESID 121 (V): HA 3.472 3.472 3.783 -0.311 RESID 121 (V): CA 64.082 64.082 65.570 -1.488 RESID 121 (V): CB 28.567 28.567 31.744 -3.177 RESID 121 (V): H 7.898 7.898 7.211 0.687 RESID 122 (D): N 119.857 119.857 119.956 -0.099 RESID 122 (D): HA 4.168 4.168 4.370 -0.202 RESID 122 (D): CA 54.906 54.906 57.896 -2.990 RESID 122 (D): CB 37.477 37.477 40.963 -3.486 RESID 122 (D): H 7.897 7.897 7.777 0.120 RESID 123 (E): N 119.630 119.630 118.010 1.620 RESID 123 (E): HA 3.838 3.838 4.100 -0.262 RESID 123 (E): CA 57.077 57.077 58.844 -1.767 RESID 123 (E): CB 26.169 26.169 29.548 -3.379 RESID 123 (E): H 7.963 7.963 7.802 0.161 RESID 124 (M): N 119.144 119.144 117.396 1.748 RESID 124 (M): HA 3.859 3.859 4.211 -0.352 RESID 124 (M): CA 56.508 56.508 58.470 -1.962 RESID 124 (M): CB 29.253 29.253 33.145 -3.892 RESID 124 (M): H 7.631 7.631 7.421 0.210 RESID 125 (I): N 117.557 117.557 120.196 -2.639 RESID 125 (I): HA 3.284 3.284 4.007 -0.723 RESID 125 (I): CA 61.139 61.139 65.319 -4.180 RESID 125 (I): CB 34.050 34.050 38.068 -4.018 RESID 125 (I): H 7.669 7.669 7.391 0.278 RESID 126 (R): N 118.414 118.414 118.678 -0.264 RESID 126 (R): HA 3.858 3.858 4.128 -0.270 RESID 126 (R): CA 56.802 56.802 58.654 -1.852 RESID 126 (R): CB 27.425 27.425 29.836 -2.411 RESID 126 (R): H 7.952 7.952 7.539 0.413 RESID 127 (E): N 116.143 116.143 117.550 -1.407 RESID 127 (E): HA 3.858 3.858 4.348 -0.490 RESID 127 (E): CA 56.215 56.215 57.960 -1.745 RESID 127 (E): CB 27.197 27.197 30.320 -3.123 RESID 127 (E): H 7.294 7.294 7.936 -0.642 RESID 128 (A): N 116.994 116.994 119.077 -2.083 RESID 128 (A): HA 4.453 4.453 4.571 -0.118 RESID 128 (A): CA 48.172 48.172 51.604 -3.432 RESID 128 (A): CB 19.772 19.772 21.302 -1.530 RESID 128 (A): H 7.110 7.110 7.283 -0.173 RESID 129 (D): N 117.846 117.846 121.560 -3.714 RESID 129 (D): HA 4.442 4.442 4.784 -0.342 RESID 129 (D): CA 51.633 51.633 54.413 -2.780 RESID 129 (D): CB 38.505 38.505 41.068 -2.563 RESID 129 (D): H 7.508 7.508 8.503 -0.995 RESID 130 (I): N 128.118 128.118 121.449 6.669 RESID 130 (I): HA 3.750 3.750 3.944 -0.194 RESID 130 (I): CA 60.583 60.583 63.899 -3.316 RESID 130 (I): CB 35.763 35.763 37.862 -2.099 RESID 130 (I): H 8.168 8.168 8.379 -0.211 RESID 131 (D): N 116.572 116.572 118.654 -2.082 RESID 131 (D): HA 4.296 4.296 4.558 -0.262 RESID 131 (D): CA 51.122 51.122 53.407 -2.285 RESID 131 (D): CB 37.477 37.477 40.240 -2.763 RESID 131 (D): H 8.136 8.136 7.875 0.261 RESID 132 (G): N 108.411 108.411 108.471 -0.060 RESID 132 (G): CA 44.507 44.507 45.980 -1.473 RESID 132 (G): H 7.460 7.460 8.219 -0.759 RESID 133 (D): N 120.424 120.424 119.959 0.465 RESID 133 (D): HA 4.296 4.296 4.490 -0.194 RESID 133 (D): CA 50.853 50.853 53.688 -2.834 RESID 133 (D): H 8.177 8.177 8.083 0.094 RESID 134 (G): N 112.396 112.396 106.710 5.686 RESID 134 (G): CA 43.053 43.053 45.235 -2.182 RESID 134 (G): H 10.043 10.043 7.683 2.360 RESID 135 (Q): N 115.588 115.588 118.734 -3.146 RESID 135 (Q): HA 4.804 4.804 5.467 -0.663 RESID 135 (Q): CA 50.415 50.415 53.841 -3.426 RESID 135 (Q): CB 30.281 30.281 33.150 -2.869 RESID 135 (Q): H 7.866 7.866 7.447 0.419 RESID 136 (V): N 124.910 124.910 121.792 3.118 RESID 136 (V): HA 4.999 4.999 4.388 0.611 RESID 136 (V): CA 58.707 58.707 60.478 -1.771 RESID 136 (V): CB 31.080 31.080 33.335 -2.255 RESID 136 (V): H 8.856 8.856 8.764 0.092 RESID 137 (N): N 129.009 129.009 124.611 4.398 RESID 137 (N): HA 5.173 5.173 5.135 0.038 RESID 137 (N): CA 48.083 48.083 53.235 -5.152 RESID 137 (N): CB 35.634 35.634 40.593 -4.959 RESID 137 (N): H 9.390 9.390 8.838 0.552 RESID 138 (Y): N 118.471 118.471 120.295 -1.824 RESID 138 (Y): HA 4.478 4.478 4.120 0.358 RESID 138 (Y): CA 59.799 59.799 60.964 -1.165 RESID 138 (Y): CB 35.535 35.535 37.275 -1.740 RESID 138 (Y): H 8.075 8.075 8.331 -0.256 RESID 139 (E): N 118.535 118.535 119.147 -0.612 RESID 139 (E): HA 3.838 3.838 3.984 -0.146 RESID 139 (E): CA 57.532 57.532 59.343 -1.810 RESID 139 (E): CB 25.940 25.940 28.739 -2.799 RESID 139 (E): H 7.925 7.925 8.066 -0.141 RESID 140 (E): N 119.583 119.583 118.757 0.826 RESID 140 (E): HA 3.849 3.849 4.135 -0.286 RESID 140 (E): CA 56.082 56.082 58.456 -2.374 RESID 140 (E): CB 26.511 26.511 29.214 -2.703 RESID 140 (E): H 8.664 8.664 8.504 0.160 RESID 141 (F): N 123.810 123.810 120.527 3.283 RESID 141 (F): HA 3.721 3.721 4.214 -0.493 RESID 141 (F): CA 59.092 59.092 61.336 -2.244 RESID 141 (F): CB 37.705 37.705 39.226 -1.521 RESID 141 (F): H 8.395 8.395 8.036 0.359 RESID 142 (V): N 118.551 118.551 118.000 0.551 RESID 142 (V): HA 3.092 3.092 3.684 -0.592 RESID 142 (V): CA 64.182 64.182 66.469 -2.287 RESID 142 (V): CB 28.796 28.796 31.919 -3.123 RESID 142 (V): H 8.484 8.484 7.835 0.649 RESID 143 (Q): N 119.672 119.672 118.633 1.039 RESID 143 (Q): HA 3.838 3.838 4.063 -0.225 RESID 143 (Q): CA 56.273 56.273 58.141 -1.867 RESID 143 (Q): CB 24.912 24.912 28.741 -3.829 RESID 143 (Q): H 7.803 7.803 7.569 0.234 RESID 144 (M): N 116.710 116.710 119.422 -2.712 RESID 144 (M): HA 3.943 3.943 4.091 -0.148 RESID 144 (M): CA 55.387 55.387 57.575 -2.188 RESID 144 (M): CB 29.709 29.709 32.120 -2.411 RESID 144 (M): H 7.322 7.322 7.563 -0.241 RESID 145 (M): N 114.879 114.879 115.318 -0.439 RESID 145 (M): HA 4.062 4.062 4.255 -0.193 RESID 145 (M): CA 53.291 53.291 57.729 -4.438 RESID 145 (M): CB 29.253 29.253 32.915 -3.662 RESID 145 (M): H 7.467 7.467 7.492 -0.025 RESID 146 (T): N 108.698 108.698 108.046 0.652 RESID 146 (T): HA 4.136 4.136 4.349 -0.213 RESID 146 (T): CA 59.201 59.201 61.283 -2.082 RESID 146 (T): CB 67.404 67.404 69.528 -2.124 RESID 146 (T): H 7.551 7.551 7.488 0.063 RESID 147 (A): N 126.669 126.669 125.348 1.321 RESID 147 (A): HA 4.145 4.145 4.427 -0.282 RESID 147 (A): CA 50.073 50.073 51.626 -1.553 RESID 147 (A): CB 16.345 16.345 20.435 -4.090 RESID 147 (A): H 7.596 7.596 7.159 0.437 N HA C CA CB H RESID 3 (Q): -1.632 -0.276 ----- -2.709 ----- -0.230 RESID 4 (L): -2.181 0.019 ----- -2.820 -2.741 -0.901 RESID 5 (T): -1.059 -0.316 ----- -3.382 -2.364 0.354 RESID 6 (E): 0.509 -0.258 ----- -1.576 -2.936 0.017 RESID 7 (E): 0.673 -0.264 ----- -2.100 -3.132 0.207 RESID 8 (Q): 1.339 -0.377 ----- -1.362 -2.214 -0.248 RESID 9 (I): 0.671 -0.198 ----- 0.203 ----- -0.398 RESID 10 (A): 0.200 -0.251 ----- -2.628 -3.178 0.398 RESID 11 (E): 0.470 -0.342 ----- -2.351 -2.591 -0.292 RESID 12 (F): -3.482 0.063 ----- -1.059 -3.520 0.814 RESID 13 (K): 3.525 0.766 ----- -1.980 -5.674 1.598 RESID 14 (E): 1.627 -0.261 ----- -2.204 -3.399 0.220 RESID 15 (A): 2.006 -0.469 ----- -1.501 -3.669 0.153 RESID 16 (F): 0.014 -0.895 ----- -0.686 -2.696 0.225 RESID 17 (S): 1.897 -0.373 ----- -0.993 -2.381 -0.028 RESID 18 (L): -0.569 -0.274 ----- -2.675 -4.031 -0.147 RESID 19 (F): -1.209 ----- ----- -2.107 ----- -0.487 RESID 20 (D): -3.109 -0.370 ----- -3.405 -3.128 -0.188 RESID 21 (K): 4.095 -0.341 ----- -2.321 -2.842 -0.203 RESID 22 (D): -3.799 -0.226 ----- -4.316 -4.878 -0.040 RESID 23 (G): 0.705 ----- ----- -1.444 ----- -0.687 RESID 24 (D): 0.962 -0.438 ----- -3.071 -4.078 -0.186 RESID 25 (G): 2.797 ----- ----- -2.801 ----- 2.199 RESID 26 (T): -0.149 -0.371 ----- -3.905 -2.290 -1.099 RESID 27 (I): 2.385 0.152 ----- 0.194 -0.140 1.143 RESID 28 (T): -1.815 -0.336 ----- -4.846 -0.479 -0.269 RESID 29 (T): -0.916 -0.421 ----- -1.970 -3.396 0.523 RESID 30 (K): 0.563 -0.218 ----- -2.462 -2.018 -0.666 RESID 31 (E): 1.233 -0.234 ----- -2.093 -2.206 -0.090 RESID 32 (L): -0.531 -0.324 ----- -2.174 -2.256 1.042 RESID 33 (G): 0.664 ----- ----- -1.450 ----- 0.976 RESID 34 (T): -1.430 -0.152 ----- -2.255 -2.595 0.058 RESID 35 (V): 1.188 -0.446 ----- -1.138 -2.477 -0.109 RESID 36 (M): 0.053 -0.447 ----- -0.633 -3.006 0.951 RESID 37 (R): -1.168 0.302 ----- -2.566 -3.626 0.722 RESID 38 (S): 4.373 ----- ----- ----- ----- 0.229 RESID 39 (L): -0.617 -0.278 ----- -3.777 -4.246 0.097 RESID 40 (G): 0.946 ----- ----- -2.192 ----- -0.016 RESID 41 (Q): -1.293 -0.302 ----- -3.306 -4.555 -0.231 RESID 42 (N): -4.686 -0.069 ----- -3.102 -3.183 -0.112 RESID 44 (T): -1.473 -0.185 ----- -2.810 -2.450 0.773 RESID 45 (E): -0.967 -0.203 ----- -2.303 -3.845 -0.144 RESID 46 (A): -0.949 -0.386 ----- -2.259 -2.919 -0.107 RESID 47 (E): 0.613 -0.325 ----- -2.387 -2.527 -0.911 RESID 48 (L): 0.925 -0.208 ----- -2.366 -2.634 0.437 RESID 49 (Q): 1.917 -0.104 ----- -1.758 -1.548 0.163 RESID 50 (D): -2.348 -0.273 ----- -1.875 -3.716 0.186 RESID 51 (M): 3.100 -0.262 ----- -1.447 -3.158 0.367 RESID 52 (I): -4.519 -0.318 ----- -2.528 -3.346 0.047 RESID 53 (N): 2.800 -0.198 ----- -2.563 -3.175 0.353 RESID 54 (E): -1.670 -0.344 ----- -2.622 -4.063 -0.054 RESID 55 (V): 0.293 -0.163 ----- -3.521 -1.906 -0.341 RESID 56 (D): -2.606 -0.087 ----- -4.234 -3.642 -0.316 RESID 57 (A): 2.783 -0.053 ----- -2.528 ----- -0.625 RESID 58 (D): -3.610 -0.214 ----- -4.283 -5.226 -0.053 RESID 59 (G): 1.806 ----- ----- -1.010 ----- -0.975 RESID 60 (N): -1.198 -0.454 ----- -2.528 -5.262 -0.648 RESID 61 (G): 3.681 ----- ----- -2.630 ----- 1.609 RESID 62 (T): -2.601 -0.358 ----- -2.874 -2.048 -0.258 RESID 63 (I): -0.531 0.417 ----- -2.185 -3.878 -0.074 RESID 64 (D): 2.626 0.034 ----- -3.931 -3.816 0.547 RESID 65 (F): 2.337 -0.898 ----- -0.633 ----- 0.284 RESID 67 (E): 3.008 -0.469 ----- -0.388 -1.921 -1.334 RESID 68 (F): 1.637 -0.646 ----- -3.249 -2.261 0.347 RESID 69 (L): 1.634 -0.166 ----- -2.259 -1.961 0.869 RESID 70 (T): -0.935 -0.184 ----- -2.444 -2.325 0.107 RESID 71 (M): 0.186 -0.423 ----- -0.994 -2.774 -0.279 RESID 72 (M): -1.698 -0.419 ----- -2.425 -4.281 0.230 RESID 73 (A): 1.221 -0.303 ----- -1.972 -3.146 0.676 RESID 74 (R): -2.464 -0.303 ----- -3.061 -5.173 -0.121 RESID 75 (K): 1.563 -0.311 ----- -2.461 -3.354 0.132 RESID 76 (M): -0.533 -0.232 ----- -2.108 -2.186 0.425 RESID 77 (K): -1.091 -0.207 ----- -3.339 -6.715 -0.220 RESID 78 (D): 2.876 -0.233 ----- -3.453 -2.885 0.413 RESID 79 (T): 2.955 0.075 ----- -2.954 -1.016 0.013 RESID 80 (D): 1.370 -0.526 ----- -2.567 -3.048 -0.164 RESID 81 (S): 1.376 -0.762 ----- -1.865 -2.091 -0.386 RESID 82 (E): -0.925 -0.137 ----- -2.395 -2.768 -0.404 RESID 83 (E): 1.054 -0.313 ----- -2.771 -2.363 0.133 RESID 84 (E): -1.226 ----- ----- -4.157 0.975 0.503 RESID 85 (I): -0.230 -0.104 ----- -4.837 -2.238 0.292 RESID 86 (R): 1.032 -0.015 ----- -2.159 -2.441 0.305 RESID 87 (E): -0.271 -0.353 ----- -2.555 -3.060 0.092 RESID 88 (A): 0.061 -0.330 ----- -2.116 -3.943 0.609 RESID 89 (F): -0.059 -0.830 ----- -1.494 -3.239 -0.061 RESID 90 (R): -1.558 -0.271 ----- -2.715 -2.585 0.021 RESID 91 (V): 0.141 -0.608 ----- -1.245 -3.211 -0.176 RESID 92 (F): -5.061 -0.386 ----- -3.068 -0.459 -0.840 RESID 93 (D): -1.367 -0.161 ----- -2.590 -2.319 -0.068 RESID 94 (K): 2.836 -0.439 ----- -2.676 -2.887 -0.138 RESID 95 (D): -2.380 -0.361 ----- -3.590 -4.857 0.026 RESID 96 (G): -0.019 ----- ----- -1.732 ----- 0.103 RESID 97 (N): -0.585 -0.182 ----- -3.442 -2.113 -0.198 RESID 98 (G): 6.118 ----- ----- -3.497 ----- 1.997 RESID 99 (Y): -0.358 -0.397 ----- -1.085 -0.280 0.355 RESID 100 (I): 5.070 0.247 ----- -2.308 -2.679 0.925 RESID 101 (S): 0.574 0.003 ----- -4.236 -0.646 0.380 RESID 102 (A): -5.105 -0.377 ----- -1.845 -3.702 0.123 RESID 103 (A): -2.356 -0.193 ----- -2.415 -3.025 0.250 RESID 104 (E): 1.403 -0.308 ----- -2.121 -3.966 -0.709 RESID 105 (L): 0.838 0.108 ----- -2.143 -3.024 0.476 RESID 106 (R): 0.806 0.007 ----- -2.306 -3.034 1.212 RESID 107 (H): 0.676 -0.095 ----- -2.726 -2.908 0.253 RESID 108 (V): 0.122 -0.538 ----- -1.253 -2.601 0.068 RESID 109 (M): -2.239 -0.366 ----- -2.217 -4.824 0.375 RESID 110 (T): 2.179 -0.642 ----- -0.833 -2.680 0.127 RESID 111 (N): 3.184 -0.344 ----- -2.314 -3.753 -0.070 RESID 112 (L): 2.103 -0.123 ----- -2.127 -2.868 0.298 RESID 113 (G): 1.228 ----- ----- -2.436 ----- 0.316 RESID 114 (E): 1.146 -0.297 ----- -3.491 -5.528 0.104 RESID 115 (K): 0.617 -0.285 ----- -2.832 -3.093 -0.162 RESID 116 (L): 1.965 -0.246 ----- -1.894 -2.719 -0.248 RESID 117 (T): -0.519 ----- ----- -3.640 -2.436 0.400 RESID 118 (D): -1.389 -0.431 ----- -1.774 -4.361 -0.053 RESID 119 (E): 0.160 -0.077 ----- -1.812 -3.350 0.731 RESID 120 (E): 1.972 -0.302 ----- -1.981 -2.343 0.208 RESID 121 (V): 1.391 -0.311 ----- -1.488 -3.177 0.687 RESID 122 (D): -0.099 -0.202 ----- -2.990 -3.486 0.120 RESID 123 (E): 1.620 -0.262 ----- -1.767 -3.379 0.161 RESID 124 (M): 1.748 -0.352 ----- -1.962 -3.892 0.210 RESID 125 (I): -2.639 -0.723 ----- -4.180 -4.018 0.278 RESID 126 (R): -0.264 -0.270 ----- -1.852 -2.411 0.413 RESID 127 (E): -1.407 -0.490 ----- -1.745 -3.123 -0.642 RESID 128 (A): -2.083 -0.118 ----- -3.432 -1.530 -0.173 RESID 129 (D): -3.714 -0.342 ----- -2.780 -2.563 -0.995 RESID 130 (I): 6.669 -0.194 ----- -3.316 -2.099 -0.211 RESID 131 (D): -2.082 -0.262 ----- -2.285 -2.763 0.261 RESID 132 (G): -0.060 ----- ----- -1.473 ----- -0.759 RESID 133 (D): 0.465 -0.194 ----- -2.834 ----- 0.094 RESID 134 (G): 5.686 ----- ----- -2.182 ----- 2.360 RESID 135 (Q): -3.146 -0.663 ----- -3.426 -2.869 0.419 RESID 136 (V): 3.118 0.611 ----- -1.771 -2.255 0.092 RESID 137 (N): 4.398 0.038 ----- -5.152 -4.959 0.552 RESID 138 (Y): -1.824 0.358 ----- -1.165 -1.740 -0.256 RESID 139 (E): -0.612 -0.146 ----- -1.810 -2.799 -0.141 RESID 140 (E): 0.826 -0.286 ----- -2.374 -2.703 0.160 RESID 141 (F): 3.283 -0.493 ----- -2.244 -1.521 0.359 RESID 142 (V): 0.551 -0.592 ----- -2.287 -3.123 0.649 RESID 143 (Q): 1.039 -0.225 ----- -1.867 -3.829 0.234 RESID 144 (M): -2.712 -0.148 ----- -2.188 -2.411 -0.241 RESID 145 (M): -0.439 -0.193 ----- -4.438 -3.662 -0.025 RESID 146 (T): 0.652 -0.213 ----- -2.082 -2.124 0.063 RESID 147 (A): 1.321 -0.282 ----- -1.553 -4.090 0.437 DATA CS_STAT_INFO N RMS: 2.200 ppm Count: 144 Average Difference: -0.252 +/- 2.193 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 151 Average Difference: 0.207 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.588 ppm Count: 143 Average Difference: 2.404 +/- 0.961 ppm DATA CS_STAT_INFO CB RMS: 3.183 ppm Count: 126 Average Difference: 2.976 +/- 1.135 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 144 Average Difference: -0.126 +/- 0.570 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.442 120.442 119.561 0.881 RESID 2 (D): HA 4.453 4.453 4.700 -0.247 RESID 2 (D): CA 51.929 51.929 54.337 -2.408 RESID 2 (D): CB 38.505 38.505 41.425 -2.920 RESID 2 (D): H 8.521 8.521 8.371 0.150 RESID 3 (Q): N 119.769 119.769 120.037 -0.268 RESID 3 (Q): HA 4.218 4.218 4.498 -0.280 RESID 3 (Q): CA 52.686 52.686 55.154 -2.467 RESID 3 (Q): H 8.199 8.199 7.909 0.290 RESID 4 (L): N 120.939 120.939 124.748 -3.809 RESID 4 (L): HA 4.483 4.483 4.600 -0.117 RESID 4 (L): CA 51.584 51.584 54.826 -3.242 RESID 4 (L): CB 40.561 40.561 42.803 -2.242 RESID 4 (L): H 7.510 7.510 8.529 -1.019 RESID 5 (T): N 112.777 112.777 115.053 -2.276 RESID 5 (T): HA 4.253 4.253 4.376 -0.123 RESID 5 (T): CA 57.873 57.873 62.075 -4.202 RESID 5 (T): CB 68.203 68.203 69.002 -0.799 RESID 5 (T): H 8.576 8.576 8.148 0.428 RESID 6 (E): N 120.254 120.254 120.548 -0.294 RESID 6 (E): HA 3.794 3.794 4.092 -0.298 RESID 6 (E): CA 57.645 57.645 59.094 -1.449 RESID 6 (E): CB 26.286 26.286 29.332 -3.046 RESID 6 (E): H 8.874 8.874 8.723 0.151 RESID 7 (E): N 119.637 119.637 119.019 0.618 RESID 7 (E): HA 3.896 3.896 4.214 -0.318 RESID 7 (E): CA 57.176 57.176 59.225 -2.049 RESID 7 (E): CB 26.054 26.054 29.135 -3.081 RESID 7 (E): H 8.536 8.536 8.538 -0.002 RESID 8 (Q): N 120.086 120.086 119.385 0.701 RESID 8 (Q): HA 3.838 3.838 4.308 -0.470 RESID 8 (Q): CA 56.411 56.411 58.171 -1.760 RESID 8 (Q): CB 26.625 26.625 29.081 -2.456 RESID 8 (Q): H 7.499 7.499 7.809 -0.310 RESID 9 (I): N 120.295 120.295 119.636 0.659 RESID 9 (I): HA 3.667 3.667 3.702 -0.035 RESID 9 (I): CA 64.046 64.046 64.929 -0.883 RESID 9 (I): H 8.405 8.405 8.744 -0.339 RESID 10 (A): N 121.503 121.503 121.124 0.379 RESID 10 (A): HA 3.911 3.911 4.140 -0.229 RESID 10 (A): CA 52.657 52.657 55.191 -2.534 RESID 10 (A): CB 14.975 14.975 18.231 -3.256 RESID 10 (A): H 7.949 7.949 7.562 0.387 RESID 11 (E): N 118.352 118.352 118.820 -0.468 RESID 11 (E): HA 3.838 3.838 4.136 -0.298 RESID 11 (E): CA 56.673 56.673 58.542 -1.869 RESID 11 (E): CB 26.968 26.968 29.614 -2.646 RESID 11 (E): H 7.700 7.700 7.929 -0.229 RESID 12 (F): N 117.277 117.277 120.860 -3.583 RESID 12 (F): HA 4.477 4.477 4.386 0.091 RESID 12 (F): CA 59.655 59.655 62.138 -2.482 RESID 12 (F): CB 35.535 35.535 39.456 -3.921 RESID 12 (F): H 8.211 8.211 7.902 0.309 RESID 13 (K): N 122.928 122.928 119.031 3.897 RESID 13 (K): HA 3.925 3.925 4.016 -0.091 RESID 13 (K): CA 57.154 57.154 59.481 -2.327 RESID 13 (K): CB 26.169 26.169 32.261 -6.091 RESID 13 (K): H 8.925 8.925 7.886 1.038 RESID 14 (E): N 119.706 119.706 118.071 1.635 RESID 14 (E): HA 3.858 3.858 4.173 -0.315 RESID 14 (E): CA 56.336 56.336 58.688 -2.352 RESID 14 (E): CB 26.283 26.283 29.946 -3.663 RESID 14 (E): H 7.824 7.824 7.811 0.013 RESID 15 (A): N 123.880 123.880 121.742 2.138 RESID 15 (A): HA 3.867 3.867 4.187 -0.320 RESID 15 (A): CA 52.835 52.835 54.365 -1.530 RESID 15 (A): CB 15.203 15.203 18.508 -3.305 RESID 15 (A): H 8.124 8.124 8.052 0.072 RESID 16 (F): N 118.972 118.972 118.359 0.613 RESID 16 (F): HA 3.132 3.132 4.166 -1.034 RESID 16 (F): CA 58.983 58.983 59.751 -0.768 RESID 16 (F): CB 36.449 36.449 39.579 -3.130 RESID 16 (F): H 8.446 8.446 8.212 0.234 RESID 17 (S): N 114.737 114.737 115.283 -0.546 RESID 17 (S): HA 3.902 3.902 4.273 -0.371 RESID 17 (S): CA 58.999 58.999 61.140 -2.141 RESID 17 (S): CB 60.436 60.436 62.846 -2.410 RESID 17 (S): H 7.874 7.874 7.840 0.034 RESID 18 (L): N 120.225 120.225 117.566 2.659 RESID 18 (L): HA 3.785 3.785 4.204 -0.419 RESID 18 (L): CA 54.729 54.729 57.040 -2.311 RESID 18 (L): CB 38.162 38.162 41.439 -3.277 RESID 18 (L): H 7.183 7.183 7.349 -0.166 RESID 19 (F): N 112.357 112.357 115.669 -3.312 RESID 19 (F): CA 56.424 56.424 59.822 -3.398 RESID 19 (F): H 6.977 6.977 7.485 -0.508 RESID 20 (D): N 117.274 117.274 118.693 -1.419 RESID 20 (D): HA 4.432 4.432 4.923 -0.491 RESID 20 (D): CA 49.512 49.512 52.124 -2.612 RESID 20 (D): CB 36.677 36.677 40.395 -3.718 RESID 20 (D): H 7.446 7.446 7.608 -0.162 RESID 21 (K): N 124.296 124.296 122.081 2.215 RESID 21 (K): HA 3.838 3.838 4.206 -0.368 RESID 21 (K): CA 55.679 55.679 57.051 -1.372 RESID 21 (K): CB 29.595 29.595 31.918 -2.323 RESID 21 (K): H 7.520 7.520 8.374 -0.854 RESID 22 (D): N 113.761 113.761 118.731 -4.970 RESID 22 (D): HA 4.434 4.434 4.681 -0.247 RESID 22 (D): CA 50.061 50.061 54.978 -4.918 RESID 22 (D): CB 36.563 36.563 41.883 -5.320 RESID 22 (D): H 7.819 7.819 7.800 0.019 RESID 23 (G): N 108.838 108.838 108.041 0.797 RESID 23 (G): CA 44.305 44.305 45.755 -1.450 RESID 23 (G): H 7.497 7.497 8.251 -0.754 RESID 24 (D): N 120.790 120.790 120.100 0.690 RESID 24 (D): HA 4.350 4.350 4.732 -0.382 RESID 24 (D): CA 50.853 50.853 54.431 -3.578 RESID 24 (D): CB 37.363 37.363 42.104 -4.741 RESID 24 (D): H 8.312 8.312 8.602 -0.290 RESID 25 (G): N 112.499 112.499 110.504 1.995 RESID 25 (G): CA 42.420 42.420 45.495 -3.075 RESID 25 (G): H 10.352 10.352 8.872 1.480 RESID 26 (T): N 111.781 111.781 110.408 1.373 RESID 26 (T): HA 5.316 5.316 5.694 -0.378 RESID 26 (T): CA 56.878 56.878 60.246 -3.368 RESID 26 (T): CB 70.031 70.031 72.201 -2.171 RESID 26 (T): H 8.018 8.018 8.236 -0.218 RESID 27 (I): N 126.162 126.162 124.272 1.890 RESID 27 (I): HA 4.658 4.658 4.470 0.188 RESID 27 (I): CA 58.477 58.477 60.177 -1.700 RESID 27 (I): CB 37.572 37.572 38.886 -1.314 RESID 27 (I): H 9.769 9.769 8.476 1.293 RESID 28 (T): N 116.311 116.311 123.130 -6.819 RESID 28 (T): HA 4.669 4.669 4.995 -0.326 RESID 28 (T): CA 56.878 56.878 62.301 -5.423 RESID 28 (T): CB 69.688 69.688 70.043 -0.355 RESID 28 (T): H 8.302 8.302 8.750 -0.448 RESID 29 (T): N 112.465 112.465 116.014 -3.549 RESID 29 (T): HA 3.633 3.633 3.967 -0.334 RESID 29 (T): CA 63.820 63.820 66.465 -2.644 RESID 29 (T): CB 65.160 65.160 68.484 -3.324 RESID 29 (T): H 9.078 9.078 8.876 0.202 RESID 30 (K): N 120.792 120.792 119.996 0.796 RESID 30 (K): HA 3.955 3.955 4.202 -0.247 RESID 30 (K): CA 56.569 56.569 59.135 -2.566 RESID 30 (K): CB 29.595 29.595 31.585 -1.990 RESID 30 (K): H 7.467 7.467 8.421 -0.954 RESID 31 (E): N 121.359 121.359 119.951 1.408 RESID 31 (E): HA 3.906 3.906 4.203 -0.297 RESID 31 (E): CA 56.677 56.677 58.831 -2.154 RESID 31 (E): CB 27.082 27.082 28.989 -1.907 RESID 31 (E): H 7.574 7.574 7.512 0.062 RESID 32 (L): N 120.087 120.087 121.111 -1.024 RESID 32 (L): HA 4.057 4.057 4.334 -0.277 RESID 32 (L): CA 55.572 55.572 57.597 -2.025 RESID 32 (L): CB 39.852 39.852 42.149 -2.297 RESID 32 (L): H 8.712 8.712 7.951 0.761 RESID 33 (G): N 105.634 105.634 104.756 0.878 RESID 33 (G): CA 45.637 45.637 47.277 -1.640 RESID 33 (G): H 8.696 8.696 7.849 0.847 RESID 34 (T): N 117.265 117.265 118.483 -1.218 RESID 34 (T): HA 3.810 3.810 3.996 -0.186 RESID 34 (T): CA 64.259 64.259 66.534 -2.275 RESID 34 (T): CB 66.033 66.033 68.524 -2.491 RESID 34 (T): H 7.785 7.785 7.612 0.173 RESID 35 (V): N 121.498 121.498 120.994 0.504 RESID 35 (V): HA 3.401 3.401 3.808 -0.407 RESID 35 (V): CA 64.308 64.308 65.461 -1.153 RESID 35 (V): CB 28.796 28.796 31.456 -2.660 RESID 35 (V): H 7.268 7.268 7.396 -0.128 RESID 36 (M): N 117.302 117.302 118.261 -0.959 RESID 36 (M): HA 3.842 3.842 4.311 -0.469 RESID 36 (M): CA 56.606 56.606 56.745 -0.139 RESID 36 (M): CB 28.453 28.453 32.311 -3.858 RESID 36 (M): H 8.487 8.487 7.773 0.714 RESID 37 (R): N 118.262 118.262 119.133 -0.871 RESID 37 (R): HA 4.657 4.657 4.399 0.259 RESID 37 (R): CA 56.480 56.480 58.913 -2.433 RESID 37 (R): CB 26.740 26.740 30.294 -3.554 RESID 37 (R): H 8.330 8.330 7.814 0.516 RESID 38 (S): N 117.873 117.873 113.763 4.110 RESID 38 (S): H 7.815 7.815 7.620 0.195 RESID 39 (L): N 117.970 117.970 118.587 -0.617 RESID 39 (L): HA 4.072 4.072 4.317 -0.245 RESID 39 (L): CA 51.438 51.438 55.401 -3.963 RESID 39 (L): CB 38.162 38.162 42.236 -4.074 RESID 39 (L): H 7.326 7.326 7.416 -0.090 RESID 40 (G): N 106.755 106.755 105.386 1.369 RESID 40 (G): CA 42.664 42.664 44.640 -1.976 RESID 40 (G): H 7.636 7.636 7.587 0.049 RESID 41 (Q): N 118.316 118.316 119.706 -1.390 RESID 41 (Q): HA 4.285 4.285 4.576 -0.291 RESID 41 (Q): CA 50.853 50.853 54.511 -3.658 RESID 41 (Q): CB 27.311 27.311 31.999 -4.688 RESID 41 (Q): H 7.827 7.827 7.755 0.072 RESID 42 (N): N 115.866 115.866 121.102 -5.236 RESID 42 (N): HA 5.013 5.013 5.101 -0.088 RESID 42 (N): CA 48.562 48.562 50.698 -2.136 RESID 42 (N): CB 36.318 36.318 39.998 -3.680 RESID 42 (N): H 8.557 8.557 8.765 -0.208 RESID 44 (T): N 113.035 113.035 110.449 2.586 RESID 44 (T): HA 4.296 4.296 4.406 -0.110 RESID 44 (T): CA 57.922 57.922 60.055 -2.133 RESID 44 (T): CB 68.317 68.317 70.468 -2.151 RESID 44 (T): H 8.694 8.694 7.933 0.761 RESID 45 (E): N 120.283 120.283 120.096 0.187 RESID 45 (E): HA 3.896 3.896 3.935 -0.039 RESID 45 (E): CA 57.356 57.356 60.033 -2.677 RESID 45 (E): CB 25.716 25.716 29.086 -3.370 RESID 45 (E): H 8.687 8.687 8.809 -0.122 RESID 46 (A): N 120.685 120.685 120.746 -0.061 RESID 46 (A): HA 3.870 3.870 4.218 -0.348 RESID 46 (A): CA 52.316 52.316 54.568 -2.252 RESID 46 (A): CB 15.089 15.089 18.109 -3.020 RESID 46 (A): H 8.153 8.153 8.274 -0.121 RESID 47 (E): N 118.546 118.546 118.477 0.069 RESID 47 (E): HA 3.859 3.859 4.144 -0.285 RESID 47 (E): CA 56.508 56.508 58.626 -2.118 RESID 47 (E): CB 26.740 26.740 29.408 -2.668 RESID 47 (E): H 7.554 7.554 7.898 -0.344 RESID 48 (L): N 120.085 120.085 121.180 -1.095 RESID 48 (L): HA 3.940 3.940 4.134 -0.194 RESID 48 (L): CA 55.368 55.368 58.360 -2.992 RESID 48 (L): CB 39.419 39.419 42.086 -2.667 RESID 48 (L): H 8.247 8.247 7.734 0.513 RESID 49 (Q): N 118.119 118.119 116.461 1.658 RESID 49 (Q): HA 3.913 3.913 4.053 -0.140 RESID 49 (Q): CA 56.703 56.703 58.551 -1.848 RESID 49 (Q): CB 26.397 26.397 28.091 -1.694 RESID 49 (Q): H 7.891 7.891 7.657 0.234 RESID 50 (D): N 119.263 119.263 120.740 -1.477 RESID 50 (D): HA 4.179 4.179 4.471 -0.292 RESID 50 (D): CA 54.876 54.876 56.830 -1.954 RESID 50 (D): CB 37.248 37.248 40.982 -3.734 RESID 50 (D): H 7.803 7.803 7.626 0.177 RESID 51 (M): N 120.178 120.178 117.416 2.762 RESID 51 (M): HA 3.966 3.966 4.370 -0.404 RESID 51 (M): CA 57.074 57.074 58.619 -1.545 RESID 51 (M): CB 29.975 29.975 33.313 -3.338 RESID 51 (M): H 7.831 7.831 7.422 0.409 RESID 52 (I): N 116.856 116.856 120.299 -3.443 RESID 52 (I): HA 3.348 3.348 3.759 -0.411 RESID 52 (I): CA 61.675 61.675 63.756 -2.081 RESID 52 (I): CB 33.822 33.822 37.611 -3.789 RESID 52 (I): H 7.703 7.703 7.602 0.101 RESID 53 (N): N 117.417 117.417 115.174 2.243 RESID 53 (N): HA 4.253 4.253 4.498 -0.245 RESID 53 (N): CA 53.041 53.041 55.696 -2.655 RESID 53 (N): CB 35.078 35.078 38.371 -3.293 RESID 53 (N): H 8.187 8.187 7.973 0.214 RESID 54 (E): N 116.996 116.996 118.158 -1.162 RESID 54 (E): HA 3.859 3.859 4.213 -0.354 RESID 54 (E): CA 55.874 55.874 58.234 -2.360 RESID 54 (E): CB 26.397 26.397 30.358 -3.961 RESID 54 (E): H 7.391 7.391 7.613 -0.222 RESID 55 (V): N 114.596 114.596 114.430 0.166 RESID 55 (V): HA 3.987 3.987 4.118 -0.131 RESID 55 (V): CA 58.945 58.945 62.987 -4.042 RESID 55 (V): CB 30.738 30.738 32.955 -2.217 RESID 55 (V): H 7.151 7.151 7.552 -0.401 RESID 56 (D): N 119.670 119.670 122.751 -3.081 RESID 56 (D): HA 4.317 4.317 4.418 -0.101 RESID 56 (D): CA 51.356 51.356 55.396 -4.040 RESID 56 (D): CB 37.591 37.591 41.195 -3.604 RESID 56 (D): H 7.913 7.913 8.293 -0.380 RESID 57 (A): N 131.491 131.491 129.260 2.231 RESID 57 (A): HA 4.101 4.101 4.194 -0.093 RESID 57 (A): CA 51.183 51.183 53.869 -2.686 RESID 57 (A): H 8.126 8.126 8.815 -0.689 RESID 58 (D): N 114.255 114.255 117.948 -3.693 RESID 58 (D): HA 4.434 4.434 4.642 -0.208 RESID 58 (D): CA 49.960 49.960 54.713 -4.753 RESID 58 (D): CB 36.563 36.563 41.419 -4.856 RESID 58 (D): H 8.130 8.130 8.251 -0.121 RESID 59 (G): N 108.987 108.987 107.221 1.766 RESID 59 (G): CA 44.296 44.296 45.341 -1.045 RESID 59 (G): H 7.504 7.504 8.583 -1.079 RESID 60 (N): N 118.770 118.770 119.026 -0.256 RESID 60 (N): HA 4.429 4.429 4.882 -0.453 RESID 60 (N): CA 49.859 49.859 51.940 -2.081 RESID 60 (N): CB 34.507 34.507 40.132 -5.625 RESID 60 (N): H 8.095 8.095 8.638 -0.543 RESID 61 (G): N 112.773 112.773 108.841 3.932 RESID 61 (G): CA 42.712 42.712 45.354 -2.642 RESID 61 (G): H 10.280 10.280 9.007 1.273 RESID 62 (T): N 108.117 108.117 111.022 -2.905 RESID 62 (T): HA 4.672 4.672 4.936 -0.264 RESID 62 (T): CA 56.878 56.878 60.144 -3.265 RESID 62 (T): CB 69.688 69.688 71.684 -1.996 RESID 62 (T): H 7.475 7.475 7.753 -0.278 RESID 63 (I): N 122.642 122.642 122.303 0.339 RESID 63 (I): HA 4.796 4.796 4.397 0.399 RESID 63 (I): CA 57.812 57.812 59.920 -2.108 RESID 63 (I): CB 37.363 37.363 41.223 -3.860 RESID 63 (I): H 8.449 8.449 8.248 0.201 RESID 64 (D): N 128.633 128.633 125.608 3.025 RESID 64 (D): HA 5.316 5.316 5.369 -0.053 RESID 64 (D): CA 49.280 49.280 53.057 -3.777 RESID 64 (D): CB 39.761 39.761 43.834 -4.073 RESID 64 (D): H 9.011 9.011 8.453 0.558 RESID 65 (F): N 118.892 118.892 117.073 1.819 RESID 65 (F): HA 3.767 3.767 4.325 -0.558 RESID 65 (F): CA 60.213 60.213 60.978 -0.765 RESID 65 (F): H 8.766 8.766 8.317 0.449 RESID 67 (E): N 118.675 118.675 116.003 2.672 RESID 67 (E): HA 3.837 3.837 4.277 -0.440 RESID 67 (E): CA 56.605 56.605 57.395 -0.790 RESID 67 (E): CB 26.397 26.397 28.786 -2.389 RESID 67 (E): H 7.487 7.487 8.628 -1.141 RESID 68 (F): N 123.182 123.182 121.551 1.631 RESID 68 (F): HA 3.668 3.668 4.308 -0.640 RESID 68 (F): CA 58.429 58.429 61.976 -3.547 RESID 68 (F): CB 37.591 37.591 39.620 -2.029 RESID 68 (F): H 8.066 8.066 7.625 0.441 RESID 69 (L): N 119.530 119.530 117.532 1.998 RESID 69 (L): HA 3.955 3.955 4.029 -0.074 RESID 69 (L): CA 54.774 54.774 57.163 -2.389 RESID 69 (L): CB 39.419 39.419 41.372 -1.953 RESID 69 (L): H 8.672 8.672 7.985 0.687 RESID 70 (T): N 113.765 113.765 114.864 -1.099 RESID 70 (T): HA 3.806 3.806 3.995 -0.189 RESID 70 (T): CA 63.861 63.861 66.626 -2.765 RESID 70 (T): CB 66.147 66.147 68.506 -2.359 RESID 70 (T): H 7.909 7.909 7.827 0.082 RESID 71 (M): N 119.518 119.518 120.117 -0.599 RESID 71 (M): HA 3.881 3.881 4.208 -0.327 RESID 71 (M): CA 56.106 56.106 58.767 -2.661 RESID 71 (M): CB 29.595 29.595 32.727 -3.132 RESID 71 (M): H 7.120 7.120 7.382 -0.262 RESID 72 (M): N 116.280 116.280 118.426 -2.146 RESID 72 (M): HA 3.817 3.817 4.281 -0.464 RESID 72 (M): CA 55.111 55.111 57.270 -2.159 RESID 72 (M): CB 27.892 27.892 32.474 -4.582 RESID 72 (M): H 7.737 7.737 7.507 0.230 RESID 73 (A): N 119.984 119.984 118.719 1.265 RESID 73 (A): HA 3.838 3.838 4.157 -0.319 RESID 73 (A): CA 51.812 51.812 53.989 -2.177 RESID 73 (A): CB 15.203 15.203 18.439 -3.236 RESID 73 (A): H 8.322 8.322 7.544 0.778 RESID 74 (R): N 116.354 116.354 118.264 -1.910 RESID 74 (R): HA 3.838 3.838 4.152 -0.314 RESID 74 (R): CA 55.957 55.957 58.977 -3.019 RESID 74 (R): CB 25.255 25.255 30.562 -5.307 RESID 74 (R): H 7.264 7.264 7.584 -0.320 RESID 75 (K): N 120.084 120.084 118.364 1.720 RESID 75 (K): HA 3.948 3.948 4.526 -0.578 RESID 75 (K): CA 54.859 54.859 57.508 -2.649 RESID 75 (K): CB 28.681 28.681 31.529 -2.848 RESID 75 (K): H 7.756 7.756 7.576 0.180 RESID 76 (M): N 117.139 117.139 118.837 -1.698 RESID 76 (M): HA 4.168 4.168 4.398 -0.230 RESID 76 (M): CA 54.704 54.704 56.557 -1.853 RESID 76 (M): CB 30.052 30.052 32.755 -2.703 RESID 76 (M): H 7.985 7.985 7.613 0.372 RESID 77 (K): N 116.614 116.614 116.016 0.598 RESID 77 (K): HA 4.221 4.221 4.405 -0.184 RESID 77 (K): CA 53.184 53.184 56.018 -2.834 RESID 77 (K): CB 26.283 26.283 32.352 -6.069 RESID 77 (K): H 7.275 7.275 7.426 -0.151 RESID 78 (D): N 123.187 123.187 119.941 3.246 RESID 78 (D): HA 4.451 4.451 4.716 -0.265 RESID 78 (D): CA 51.732 51.732 55.342 -3.610 RESID 78 (D): CB 38.391 38.391 41.595 -3.204 RESID 78 (D): H 8.181 8.181 7.755 0.426 RESID 79 (T): N 114.325 114.325 111.473 2.852 RESID 79 (T): HA 4.034 4.034 3.927 0.107 RESID 79 (T): CA 61.322 61.322 64.594 -3.272 RESID 79 (T): CB 66.147 66.147 66.717 -0.570 RESID 79 (T): H 8.377 8.377 8.348 0.029 RESID 80 (D): N 120.844 120.844 119.524 1.320 RESID 80 (D): HA 4.305 4.305 4.779 -0.474 RESID 80 (D): CA 51.672 51.672 54.810 -3.138 RESID 80 (D): CB 37.591 37.591 40.736 -3.145 RESID 80 (D): H 8.223 8.223 8.654 -0.431 RESID 81 (S): N 115.729 115.729 115.042 0.687 RESID 81 (S): HA 3.911 3.911 4.697 -0.786 RESID 81 (S): CA 57.939 57.939 60.407 -2.467 RESID 81 (S): CB 60.664 60.664 63.277 -2.613 RESID 81 (S): H 7.785 7.785 8.329 -0.544 RESID 82 (E): N 121.960 121.960 121.608 0.352 RESID 82 (E): HA 3.896 3.896 4.160 -0.264 RESID 82 (E): CA 56.829 56.829 58.754 -1.925 RESID 82 (E): CB 26.625 26.625 29.539 -2.914 RESID 82 (E): H 8.208 8.208 8.322 -0.114 RESID 83 (E): N 118.040 118.040 117.036 1.004 RESID 83 (E): HA 3.838 3.838 4.151 -0.313 RESID 83 (E): CA 55.945 55.945 58.400 -2.455 RESID 83 (E): CB 26.832 26.832 29.282 -2.450 RESID 83 (E): H 7.898 7.898 7.729 0.169 RESID 84 (E): N 118.825 118.825 118.530 0.295 RESID 84 (E): CA 54.758 54.758 58.498 -3.740 RESID 84 (E): CB 30.852 30.852 30.026 0.826 RESID 84 (E): H 8.154 8.154 7.521 0.633 RESID 85 (I): N 119.310 119.310 120.030 -0.720 RESID 85 (I): HA 3.767 3.767 3.870 -0.103 RESID 85 (I): CA 59.858 59.858 64.461 -4.603 RESID 85 (I): CB 35.649 35.649 37.865 -2.216 RESID 85 (I): H 7.793 7.793 7.505 0.288 RESID 86 (R): N 120.640 120.640 119.536 1.104 RESID 86 (R): HA 3.925 3.925 3.902 0.023 RESID 86 (R): CA 57.265 57.265 59.712 -2.447 RESID 86 (R): CB 26.854 26.854 29.991 -3.136 RESID 86 (R): H 8.177 8.177 7.600 0.577 RESID 87 (E): N 119.448 119.448 118.604 0.844 RESID 87 (E): HA 3.852 3.852 4.188 -0.336 RESID 87 (E): CA 56.643 56.643 58.962 -2.319 RESID 87 (E): CB 26.054 26.054 29.475 -3.421 RESID 87 (E): H 7.828 7.828 7.468 0.360 RESID 88 (A): N 122.592 122.592 121.675 0.917 RESID 88 (A): HA 4.028 4.028 4.352 -0.324 RESID 88 (A): CA 52.596 52.596 54.389 -1.792 RESID 88 (A): CB 14.632 14.632 18.596 -3.964 RESID 88 (A): H 8.283 8.283 7.574 0.709 RESID 89 (F): N 119.245 119.245 119.487 -0.242 RESID 89 (F): HA 3.114 3.114 4.053 -0.939 RESID 89 (F): CA 59.545 59.545 61.353 -1.808 RESID 89 (F): CB 36.335 36.335 39.663 -3.328 RESID 89 (F): H 8.423 8.423 7.637 0.786 RESID 90 (R): N 117.455 117.455 118.549 -1.094 RESID 90 (R): HA 3.849 3.849 4.302 -0.453 RESID 90 (R): CA 56.313 56.313 58.968 -2.655 RESID 90 (R): CB 27.197 27.197 29.634 -2.437 RESID 90 (R): H 7.840 7.840 7.915 -0.075 RESID 91 (V): N 118.698 118.698 118.460 0.238 RESID 91 (V): HA 3.252 3.252 3.781 -0.529 RESID 91 (V): CA 63.333 63.333 64.705 -1.372 RESID 91 (V): CB 28.110 28.110 31.674 -3.564 RESID 91 (V): H 7.262 7.262 7.342 -0.080 RESID 92 (F): N 112.495 112.495 118.267 -5.772 RESID 92 (F): HA 3.934 3.934 4.366 -0.432 RESID 92 (F): CA 57.181 57.181 60.332 -3.151 RESID 92 (F): CB 39.419 39.419 40.425 -1.006 RESID 92 (F): H 6.693 6.693 7.445 -0.752 RESID 93 (D): N 117.214 117.214 117.691 -0.477 RESID 93 (D): HA 4.434 4.434 4.730 -0.296 RESID 93 (D): CA 49.781 49.781 53.028 -3.247 RESID 93 (D): CB 36.449 36.449 39.623 -3.175 RESID 93 (D): H 7.954 7.954 8.265 -0.311 RESID 94 (K): N 125.565 125.565 123.695 1.870 RESID 94 (K): HA 3.779 3.779 4.229 -0.450 RESID 94 (K): CA 55.679 55.679 58.487 -2.808 RESID 94 (K): CB 29.595 29.595 32.400 -2.805 RESID 94 (K): H 7.671 7.671 8.195 -0.524 RESID 95 (D): N 114.041 114.041 118.194 -4.153 RESID 95 (D): HA 4.408 4.408 4.685 -0.277 RESID 95 (D): CA 50.213 50.213 54.085 -3.872 RESID 95 (D): CB 36.563 36.563 41.290 -4.727 RESID 95 (D): H 7.944 7.944 7.791 0.153 RESID 96 (G): N 108.849 108.849 107.996 0.853 RESID 96 (G): CA 44.199 44.199 45.746 -1.547 RESID 96 (G): H 7.529 7.529 8.065 -0.536 RESID 97 (N): N 119.410 119.410 119.291 0.119 RESID 97 (N): HA 4.424 4.424 4.534 -0.110 RESID 97 (N): CA 49.683 49.683 53.437 -3.754 RESID 97 (N): CB 36.563 36.563 38.435 -1.872 RESID 97 (N): H 8.234 8.234 8.442 -0.208 RESID 98 (G): N 112.073 112.073 106.206 5.867 RESID 98 (G): CA 42.176 42.176 45.718 -3.542 RESID 98 (G): H 10.298 10.298 8.384 1.914 RESID 99 (Y): N 116.011 116.011 115.172 0.839 RESID 99 (Y): HA 4.818 4.818 5.235 -0.417 RESID 99 (Y): CA 53.681 53.681 54.478 -0.797 RESID 99 (Y): CB 39.875 39.875 40.149 -0.274 RESID 99 (Y): H 7.497 7.497 7.177 0.320 RESID 100 (I): N 126.793 126.793 120.990 5.803 RESID 100 (I): HA 4.423 4.423 4.345 0.078 RESID 100 (I): CA 58.629 58.629 60.299 -1.670 RESID 100 (I): CB 35.748 35.748 38.991 -3.243 RESID 100 (I): H 9.833 9.833 7.746 2.087 RESID 101 (S): N 123.825 123.825 123.207 0.618 RESID 101 (S): HA 4.657 4.657 4.975 -0.318 RESID 101 (S): CA 53.060 53.060 56.859 -3.799 RESID 101 (S): CB 64.091 64.091 64.612 -0.521 RESID 101 (S): H 8.870 8.870 8.830 0.040 RESID 102 (A): N 122.909 122.909 125.615 -2.706 RESID 102 (A): HA 3.764 3.764 4.116 -0.352 RESID 102 (A): CA 53.050 53.050 54.743 -1.693 RESID 102 (A): CB 14.975 14.975 18.624 -3.649 RESID 102 (A): H 9.209 9.209 8.761 0.448 RESID 103 (A): N 118.692 118.692 120.411 -1.719 RESID 103 (A): HA 3.874 3.874 4.047 -0.173 RESID 103 (A): CA 52.485 52.485 54.999 -2.514 RESID 103 (A): CB 15.203 15.203 18.383 -3.180 RESID 103 (A): H 8.146 8.146 7.808 0.338 RESID 104 (E): N 120.098 120.098 118.603 1.495 RESID 104 (E): HA 3.863 3.863 4.211 -0.348 RESID 104 (E): CA 56.575 56.575 58.664 -2.089 RESID 104 (E): CB 25.369 25.369 29.463 -4.094 RESID 104 (E): H 7.832 7.832 8.161 -0.329 RESID 105 (L): N 121.466 121.466 120.839 0.627 RESID 105 (L): HA 4.116 4.116 4.023 0.093 RESID 105 (L): CA 55.696 55.696 57.898 -2.202 RESID 105 (L): CB 38.962 38.962 41.946 -2.983 RESID 105 (L): H 8.300 8.300 7.605 0.695 RESID 106 (R): N 118.978 118.978 118.543 0.435 RESID 106 (R): HA 3.852 3.852 3.907 -0.055 RESID 106 (R): CA 57.434 57.434 59.657 -2.223 RESID 106 (R): CB 27.084 27.084 29.857 -2.773 RESID 106 (R): H 8.882 8.882 7.671 1.211 RESID 107 (H): N 118.543 118.543 117.898 0.645 RESID 107 (H): HA 4.200 4.200 4.314 -0.114 RESID 107 (H): CA 56.825 56.825 59.564 -2.739 RESID 107 (H): CB 26.740 26.740 29.624 -2.884 RESID 107 (H): H 7.991 7.991 7.866 0.125 RESID 108 (V): N 118.687 118.687 117.825 0.862 RESID 108 (V): HA 3.092 3.092 3.816 -0.724 RESID 108 (V): CA 64.210 64.210 65.575 -1.365 RESID 108 (V): CB 28.910 28.910 31.099 -2.189 RESID 108 (V): H 7.425 7.425 7.398 0.027 RESID 109 (M): N 115.725 115.725 117.502 -1.777 RESID 109 (M): HA 3.944 3.944 4.346 -0.402 RESID 109 (M): CA 55.212 55.212 57.546 -2.334 RESID 109 (M): CB 27.425 27.425 32.352 -4.927 RESID 109 (M): H 7.972 7.972 7.666 0.306 RESID 110 (T): N 116.999 116.999 114.870 2.129 RESID 110 (T): HA 3.852 3.852 4.465 -0.613 RESID 110 (T): CA 63.918 63.918 64.763 -0.845 RESID 110 (T): CB 65.844 65.844 68.518 -2.674 RESID 110 (T): H 8.691 8.691 8.615 0.076 RESID 111 (N): N 123.893 123.893 120.838 3.055 RESID 111 (N): HA 4.241 4.241 4.607 -0.366 RESID 111 (N): CA 52.949 52.949 55.442 -2.493 RESID 111 (N): CB 34.964 34.964 38.635 -3.671 RESID 111 (N): H 7.911 7.911 7.966 -0.055 RESID 112 (L): N 119.244 119.244 119.152 0.092 RESID 112 (L): HA 4.072 4.072 4.349 -0.277 RESID 112 (L): CA 52.901 52.901 55.532 -2.631 RESID 112 (L): CB 39.533 39.533 42.628 -3.095 RESID 112 (L): H 7.618 7.618 7.416 0.202 RESID 113 (G): N 107.263 107.263 106.940 0.323 RESID 113 (G): CA 42.437 42.437 44.793 -2.356 RESID 113 (G): H 7.743 7.743 7.413 0.330 RESID 114 (E): N 120.073 120.073 119.033 1.040 RESID 114 (E): HA 4.290 4.290 4.621 -0.331 RESID 114 (E): CA 51.526 51.526 54.883 -3.357 RESID 114 (E): CB 27.539 27.539 33.005 -5.466 RESID 114 (E): H 7.857 7.857 7.856 0.001 RESID 115 (K): N 124.142 124.142 123.922 0.220 RESID 115 (K): HA 4.220 4.220 4.481 -0.261 RESID 115 (K): CA 52.894 52.894 55.519 -2.625 RESID 115 (K): CB 29.481 29.481 32.972 -3.491 RESID 115 (K): H 8.377 8.377 8.598 -0.221 RESID 116 (L): N 125.240 125.240 124.693 0.547 RESID 116 (L): HA 4.472 4.472 4.643 -0.171 RESID 116 (L): CA 51.438 51.438 53.627 -2.189 RESID 116 (L): CB 40.675 40.675 44.378 -3.703 RESID 116 (L): H 8.002 8.002 8.525 -0.523 RESID 117 (T): N 113.520 113.520 113.094 0.426 RESID 117 (T): CA 57.922 57.922 60.704 -2.782 RESID 117 (T): CB 68.352 68.352 70.478 -2.126 RESID 117 (T): H 8.927 8.927 8.842 0.085 RESID 118 (D): N 120.859 120.859 121.075 -0.216 RESID 118 (D): HA 4.043 4.043 4.421 -0.378 RESID 118 (D): CA 55.165 55.165 57.405 -2.240 RESID 118 (D): CB 36.774 36.774 40.732 -3.958 RESID 118 (D): H 8.754 8.754 8.793 -0.039 RESID 119 (E): N 119.112 119.112 118.713 0.399 RESID 119 (E): HA 3.927 3.927 4.084 -0.157 RESID 119 (E): CA 57.190 57.190 59.097 -1.907 RESID 119 (E): CB 26.283 26.283 29.510 -3.227 RESID 119 (E): H 8.507 8.507 8.733 -0.226 RESID 120 (E): N 120.059 120.059 117.943 2.116 RESID 120 (E): HA 3.858 3.858 4.144 -0.286 RESID 120 (E): CA 56.459 56.459 58.377 -1.918 RESID 120 (E): CB 27.517 27.517 29.779 -2.262 RESID 120 (E): H 7.809 7.809 7.977 -0.168 RESID 121 (V): N 120.512 120.512 119.158 1.354 RESID 121 (V): HA 3.472 3.472 3.793 -0.321 RESID 121 (V): CA 64.082 64.082 65.840 -1.758 RESID 121 (V): CB 28.567 28.567 31.537 -2.970 RESID 121 (V): H 7.898 7.898 7.294 0.604 RESID 122 (D): N 119.857 119.857 120.227 -0.370 RESID 122 (D): HA 4.168 4.168 4.320 -0.152 RESID 122 (D): CA 54.906 54.906 57.694 -2.788 RESID 122 (D): CB 37.477 37.477 40.935 -3.458 RESID 122 (D): H 7.897 7.897 7.994 -0.097 RESID 123 (E): N 119.630 119.630 118.417 1.213 RESID 123 (E): HA 3.838 3.838 4.085 -0.247 RESID 123 (E): CA 57.077 57.077 58.789 -1.712 RESID 123 (E): CB 26.169 26.169 29.686 -3.517 RESID 123 (E): H 7.963 7.963 7.817 0.146 RESID 124 (M): N 119.144 119.144 117.755 1.389 RESID 124 (M): HA 3.859 3.859 4.253 -0.394 RESID 124 (M): CA 56.508 56.508 56.991 -0.483 RESID 124 (M): CB 29.253 29.253 32.386 -3.133 RESID 124 (M): H 7.631 7.631 7.884 -0.253 RESID 125 (I): N 117.557 117.557 119.451 -1.894 RESID 125 (I): HA 3.284 3.284 3.845 -0.561 RESID 125 (I): CA 61.139 61.139 64.051 -2.912 RESID 125 (I): CB 34.050 34.050 37.541 -3.491 RESID 125 (I): H 7.669 7.669 7.442 0.227 RESID 126 (R): N 118.414 118.414 119.837 -1.423 RESID 126 (R): HA 3.858 3.858 4.155 -0.297 RESID 126 (R): CA 56.802 56.802 58.754 -1.952 RESID 126 (R): CB 27.425 27.425 29.695 -2.270 RESID 126 (R): H 7.952 7.952 7.471 0.481 RESID 127 (E): N 116.143 116.143 117.759 -1.616 RESID 127 (E): HA 3.858 3.858 4.306 -0.448 RESID 127 (E): CA 56.215 56.215 58.255 -2.040 RESID 127 (E): CB 27.197 27.197 30.012 -2.815 RESID 127 (E): H 7.294 7.294 8.093 -0.799 RESID 128 (A): N 116.994 116.994 119.646 -2.652 RESID 128 (A): HA 4.453 4.453 4.385 0.068 RESID 128 (A): CA 48.172 48.172 52.108 -3.936 RESID 128 (A): CB 19.772 19.772 20.528 -0.756 RESID 128 (A): H 7.110 7.110 7.205 -0.095 RESID 129 (D): N 117.846 117.846 121.412 -3.566 RESID 129 (D): HA 4.442 4.442 5.168 -0.726 RESID 129 (D): CA 51.633 51.633 54.235 -2.602 RESID 129 (D): CB 38.505 38.505 40.931 -2.426 RESID 129 (D): H 7.508 7.508 8.560 -1.052 RESID 130 (I): N 128.118 128.118 121.511 6.607 RESID 130 (I): HA 3.750 3.750 4.002 -0.252 RESID 130 (I): CA 60.583 60.583 63.782 -3.199 RESID 130 (I): CB 35.763 35.763 38.036 -2.273 RESID 130 (I): H 8.168 8.168 8.517 -0.349 RESID 131 (D): N 116.572 116.572 118.675 -2.103 RESID 131 (D): HA 4.296 4.296 4.590 -0.294 RESID 131 (D): CA 51.122 51.122 53.341 -2.219 RESID 131 (D): CB 37.477 37.477 40.426 -2.949 RESID 131 (D): H 8.136 8.136 8.087 0.049 RESID 132 (G): N 108.411 108.411 108.815 -0.404 RESID 132 (G): CA 44.507 44.507 46.036 -1.529 RESID 132 (G): H 7.460 7.460 8.055 -0.595 RESID 133 (D): N 120.424 120.424 120.344 0.080 RESID 133 (D): HA 4.296 4.296 4.471 -0.175 RESID 133 (D): CA 50.853 50.853 53.994 -3.141 RESID 133 (D): H 8.177 8.177 8.163 0.014 RESID 134 (G): N 112.396 112.396 108.048 4.348 RESID 134 (G): CA 43.053 43.053 45.158 -2.105 RESID 134 (G): H 10.043 10.043 7.789 2.254 RESID 135 (Q): N 115.588 115.588 118.711 -3.123 RESID 135 (Q): HA 4.804 4.804 5.031 -0.227 RESID 135 (Q): CA 50.415 50.415 53.826 -3.411 RESID 135 (Q): CB 30.281 30.281 32.458 -2.176 RESID 135 (Q): H 7.866 7.866 7.521 0.344 RESID 136 (V): N 124.910 124.910 121.907 3.003 RESID 136 (V): HA 4.999 4.999 4.281 0.718 RESID 136 (V): CA 58.707 58.707 60.240 -1.533 RESID 136 (V): CB 31.080 31.080 31.968 -0.888 RESID 136 (V): H 8.856 8.856 8.711 0.145 RESID 137 (N): N 129.009 129.009 125.189 3.820 RESID 137 (N): HA 5.173 5.173 5.224 -0.051 RESID 137 (N): CA 48.083 48.083 52.368 -4.285 RESID 137 (N): CB 35.634 35.634 40.952 -5.317 RESID 137 (N): H 9.390 9.390 8.652 0.738 RESID 138 (Y): N 118.471 118.471 120.933 -2.462 RESID 138 (Y): HA 4.478 4.478 4.256 0.222 RESID 138 (Y): CA 59.799 59.799 61.762 -1.963 RESID 138 (Y): CB 35.535 35.535 37.346 -1.810 RESID 138 (Y): H 8.075 8.075 8.920 -0.845 RESID 139 (E): N 118.535 118.535 119.668 -1.133 RESID 139 (E): HA 3.838 3.838 4.040 -0.202 RESID 139 (E): CA 57.532 57.532 59.209 -1.677 RESID 139 (E): CB 25.940 25.940 28.643 -2.703 RESID 139 (E): H 7.925 7.925 8.027 -0.102 RESID 140 (E): N 119.583 119.583 119.596 -0.013 RESID 140 (E): HA 3.849 3.849 4.133 -0.284 RESID 140 (E): CA 56.082 56.082 58.754 -2.672 RESID 140 (E): CB 26.511 26.511 29.405 -2.894 RESID 140 (E): H 8.664 8.664 8.446 0.218 RESID 141 (F): N 123.810 123.810 120.300 3.510 RESID 141 (F): HA 3.721 3.721 4.294 -0.573 RESID 141 (F): CA 59.092 59.092 61.267 -2.175 RESID 141 (F): CB 37.705 37.705 39.405 -1.700 RESID 141 (F): H 8.395 8.395 8.435 -0.040 RESID 142 (V): N 118.551 118.551 118.573 -0.022 RESID 142 (V): HA 3.092 3.092 3.716 -0.624 RESID 142 (V): CA 64.182 64.182 66.414 -2.232 RESID 142 (V): CB 28.796 28.796 31.997 -3.201 RESID 142 (V): H 8.484 8.484 8.091 0.393 RESID 143 (Q): N 119.672 119.672 118.121 1.551 RESID 143 (Q): HA 3.838 3.838 4.043 -0.205 RESID 143 (Q): CA 56.273 56.273 58.253 -1.980 RESID 143 (Q): CB 24.912 24.912 28.722 -3.810 RESID 143 (Q): H 7.803 7.803 7.610 0.193 RESID 144 (M): N 116.710 116.710 116.928 -0.218 RESID 144 (M): HA 3.943 3.943 4.080 -0.137 RESID 144 (M): CA 55.387 55.387 58.680 -3.293 RESID 144 (M): CB 29.709 29.709 32.459 -2.750 RESID 144 (M): H 7.322 7.322 7.313 0.009 RESID 145 (M): N 114.879 114.879 114.821 0.058 RESID 145 (M): HA 4.062 4.062 4.491 -0.429 RESID 145 (M): CA 53.291 53.291 56.050 -2.759 RESID 145 (M): CB 29.253 29.253 32.866 -3.613 RESID 145 (M): H 7.467 7.467 7.616 -0.149 RESID 146 (T): N 108.698 108.698 109.256 -0.558 RESID 146 (T): HA 4.136 4.136 4.409 -0.273 RESID 146 (T): CA 59.201 59.201 62.133 -2.932 RESID 146 (T): CB 67.404 67.404 69.570 -2.167 RESID 146 (T): H 7.551 7.551 7.525 0.026 RESID 147 (A): N 126.669 126.669 125.719 0.950 RESID 147 (A): HA 4.145 4.145 4.468 -0.323 RESID 147 (A): CA 50.073 50.073 51.595 -1.522 RESID 147 (A): CB 16.345 16.345 20.429 -4.084 RESID 147 (A): H 7.596 7.596 7.383 0.213 N HA C CA CB H RESID 3 (Q): -0.268 -0.280 ----- -2.467 ----- 0.290 RESID 4 (L): -3.809 -0.117 ----- -3.242 -2.242 -1.019 RESID 5 (T): -2.276 -0.123 ----- -4.202 -0.799 0.428 RESID 6 (E): -0.294 -0.298 ----- -1.449 -3.046 0.151 RESID 7 (E): 0.618 -0.318 ----- -2.049 -3.081 -0.002 RESID 8 (Q): 0.701 -0.470 ----- -1.760 -2.456 -0.310 RESID 9 (I): 0.659 -0.035 ----- -0.883 ----- -0.339 RESID 10 (A): 0.379 -0.229 ----- -2.534 -3.256 0.387 RESID 11 (E): -0.468 -0.298 ----- -1.869 -2.646 -0.229 RESID 12 (F): -3.583 0.091 ----- -2.482 -3.921 0.309 RESID 13 (K): 3.897 -0.091 ----- -2.327 -6.091 1.038 RESID 14 (E): 1.635 -0.315 ----- -2.352 -3.663 0.013 RESID 15 (A): 2.138 -0.320 ----- -1.530 -3.305 0.072 RESID 16 (F): 0.613 -1.034 ----- -0.768 -3.130 0.234 RESID 17 (S): -0.546 -0.371 ----- -2.141 -2.410 0.034 RESID 18 (L): 2.659 -0.419 ----- -2.311 -3.277 -0.166 RESID 19 (F): -3.312 ----- ----- -3.398 ----- -0.508 RESID 20 (D): -1.419 -0.491 ----- -2.612 -3.718 -0.162 RESID 21 (K): 2.215 -0.368 ----- -1.372 -2.323 -0.854 RESID 22 (D): -4.970 -0.247 ----- -4.918 -5.320 0.019 RESID 23 (G): 0.797 ----- ----- -1.450 ----- -0.754 RESID 24 (D): 0.690 -0.382 ----- -3.578 -4.741 -0.290 RESID 25 (G): 1.995 ----- ----- -3.075 ----- 1.480 RESID 26 (T): 1.373 -0.378 ----- -3.368 -2.171 -0.218 RESID 27 (I): 1.890 0.188 ----- -1.700 -1.314 1.293 RESID 28 (T): -6.819 -0.326 ----- -5.423 -0.355 -0.448 RESID 29 (T): -3.549 -0.334 ----- -2.644 -3.324 0.202 RESID 30 (K): 0.796 -0.247 ----- -2.566 -1.990 -0.954 RESID 31 (E): 1.408 -0.297 ----- -2.154 -1.907 0.062 RESID 32 (L): -1.024 -0.277 ----- -2.025 -2.297 0.761 RESID 33 (G): 0.878 ----- ----- -1.640 ----- 0.847 RESID 34 (T): -1.218 -0.186 ----- -2.275 -2.491 0.173 RESID 35 (V): 0.504 -0.407 ----- -1.153 -2.660 -0.128 RESID 36 (M): -0.959 -0.469 ----- -0.139 -3.858 0.714 RESID 37 (R): -0.871 0.259 ----- -2.433 -3.554 0.516 RESID 38 (S): 4.110 ----- ----- ----- ----- 0.195 RESID 39 (L): -0.617 -0.245 ----- -3.963 -4.074 -0.090 RESID 40 (G): 1.369 ----- ----- -1.976 ----- 0.049 RESID 41 (Q): -1.390 -0.291 ----- -3.658 -4.688 0.072 RESID 42 (N): -5.236 -0.088 ----- -2.136 -3.680 -0.208 RESID 44 (T): 2.586 -0.110 ----- -2.133 -2.151 0.761 RESID 45 (E): 0.187 -0.039 ----- -2.677 -3.370 -0.122 RESID 46 (A): -0.061 -0.348 ----- -2.252 -3.020 -0.121 RESID 47 (E): 0.069 -0.285 ----- -2.118 -2.668 -0.344 RESID 48 (L): -1.095 -0.194 ----- -2.992 -2.667 0.513 RESID 49 (Q): 1.658 -0.140 ----- -1.848 -1.694 0.234 RESID 50 (D): -1.477 -0.292 ----- -1.954 -3.734 0.177 RESID 51 (M): 2.762 -0.404 ----- -1.545 -3.338 0.409 RESID 52 (I): -3.443 -0.411 ----- -2.081 -3.789 0.101 RESID 53 (N): 2.243 -0.245 ----- -2.655 -3.293 0.214 RESID 54 (E): -1.162 -0.354 ----- -2.360 -3.961 -0.222 RESID 55 (V): 0.166 -0.131 ----- -4.042 -2.217 -0.401 RESID 56 (D): -3.081 -0.101 ----- -4.040 -3.604 -0.380 RESID 57 (A): 2.231 -0.093 ----- -2.686 ----- -0.689 RESID 58 (D): -3.693 -0.208 ----- -4.753 -4.856 -0.121 RESID 59 (G): 1.766 ----- ----- -1.045 ----- -1.079 RESID 60 (N): -0.256 -0.453 ----- -2.081 -5.625 -0.543 RESID 61 (G): 3.932 ----- ----- -2.642 ----- 1.273 RESID 62 (T): -2.905 -0.264 ----- -3.265 -1.996 -0.278 RESID 63 (I): 0.339 0.399 ----- -2.108 -3.860 0.201 RESID 64 (D): 3.025 -0.053 ----- -3.777 -4.073 0.558 RESID 65 (F): 1.819 -0.558 ----- -0.765 ----- 0.449 RESID 67 (E): 2.672 -0.440 ----- -0.790 -2.389 -1.141 RESID 68 (F): 1.631 -0.640 ----- -3.547 -2.029 0.441 RESID 69 (L): 1.998 -0.074 ----- -2.389 -1.953 0.687 RESID 70 (T): -1.099 -0.189 ----- -2.765 -2.359 0.082 RESID 71 (M): -0.599 -0.327 ----- -2.661 -3.132 -0.262 RESID 72 (M): -2.146 -0.464 ----- -2.159 -4.582 0.230 RESID 73 (A): 1.265 -0.319 ----- -2.177 -3.236 0.778 RESID 74 (R): -1.910 -0.314 ----- -3.019 -5.307 -0.320 RESID 75 (K): 1.720 -0.578 ----- -2.649 -2.848 0.180 RESID 76 (M): -1.698 -0.230 ----- -1.853 -2.703 0.372 RESID 77 (K): 0.598 -0.184 ----- -2.834 -6.069 -0.151 RESID 78 (D): 3.246 -0.265 ----- -3.610 -3.204 0.426 RESID 79 (T): 2.852 0.107 ----- -3.272 -0.570 0.029 RESID 80 (D): 1.320 -0.474 ----- -3.138 -3.145 -0.431 RESID 81 (S): 0.687 -0.786 ----- -2.467 -2.613 -0.544 RESID 82 (E): 0.352 -0.264 ----- -1.925 -2.914 -0.114 RESID 83 (E): 1.004 -0.313 ----- -2.455 -2.450 0.169 RESID 84 (E): 0.295 ----- ----- -3.740 0.826 0.633 RESID 85 (I): -0.720 -0.103 ----- -4.603 -2.216 0.288 RESID 86 (R): 1.104 0.023 ----- -2.447 -3.136 0.577 RESID 87 (E): 0.844 -0.336 ----- -2.319 -3.421 0.360 RESID 88 (A): 0.917 -0.324 ----- -1.792 -3.964 0.709 RESID 89 (F): -0.242 -0.939 ----- -1.808 -3.328 0.786 RESID 90 (R): -1.094 -0.453 ----- -2.655 -2.437 -0.075 RESID 91 (V): 0.238 -0.529 ----- -1.372 -3.564 -0.080 RESID 92 (F): -5.772 -0.432 ----- -3.151 -1.006 -0.752 RESID 93 (D): -0.477 -0.296 ----- -3.247 -3.175 -0.311 RESID 94 (K): 1.870 -0.450 ----- -2.808 -2.805 -0.524 RESID 95 (D): -4.153 -0.277 ----- -3.872 -4.727 0.153 RESID 96 (G): 0.853 ----- ----- -1.547 ----- -0.536 RESID 97 (N): 0.119 -0.110 ----- -3.754 -1.872 -0.208 RESID 98 (G): 5.867 ----- ----- -3.542 ----- 1.914 RESID 99 (Y): 0.839 -0.417 ----- -0.797 -0.274 0.320 RESID 100 (I): 5.803 0.078 ----- -1.670 -3.243 2.087 RESID 101 (S): 0.618 -0.318 ----- -3.799 -0.521 0.040 RESID 102 (A): -2.706 -0.352 ----- -1.693 -3.649 0.448 RESID 103 (A): -1.719 -0.173 ----- -2.514 -3.180 0.338 RESID 104 (E): 1.495 -0.348 ----- -2.089 -4.094 -0.329 RESID 105 (L): 0.627 0.093 ----- -2.202 -2.983 0.695 RESID 106 (R): 0.435 -0.055 ----- -2.223 -2.773 1.211 RESID 107 (H): 0.645 -0.114 ----- -2.739 -2.884 0.125 RESID 108 (V): 0.862 -0.724 ----- -1.365 -2.189 0.027 RESID 109 (M): -1.777 -0.402 ----- -2.334 -4.927 0.306 RESID 110 (T): 2.129 -0.613 ----- -0.845 -2.674 0.076 RESID 111 (N): 3.055 -0.366 ----- -2.493 -3.671 -0.055 RESID 112 (L): 0.092 -0.277 ----- -2.631 -3.095 0.202 RESID 113 (G): 0.323 ----- ----- -2.356 ----- 0.330 RESID 114 (E): 1.040 -0.331 ----- -3.357 -5.466 0.001 RESID 115 (K): 0.220 -0.261 ----- -2.625 -3.491 -0.221 RESID 116 (L): 0.547 -0.171 ----- -2.189 -3.703 -0.523 RESID 117 (T): 0.426 ----- ----- -2.782 -2.126 0.085 RESID 118 (D): -0.216 -0.378 ----- -2.240 -3.958 -0.039 RESID 119 (E): 0.399 -0.157 ----- -1.907 -3.227 -0.226 RESID 120 (E): 2.116 -0.286 ----- -1.918 -2.262 -0.168 RESID 121 (V): 1.354 -0.321 ----- -1.758 -2.970 0.604 RESID 122 (D): -0.370 -0.152 ----- -2.788 -3.458 -0.097 RESID 123 (E): 1.213 -0.247 ----- -1.712 -3.517 0.146 RESID 124 (M): 1.389 -0.394 ----- -0.483 -3.133 -0.253 RESID 125 (I): -1.894 -0.561 ----- -2.912 -3.491 0.227 RESID 126 (R): -1.423 -0.297 ----- -1.952 -2.270 0.481 RESID 127 (E): -1.616 -0.448 ----- -2.040 -2.815 -0.799 RESID 128 (A): -2.652 0.068 ----- -3.936 -0.756 -0.095 RESID 129 (D): -3.566 -0.726 ----- -2.602 -2.426 -1.052 RESID 130 (I): 6.607 -0.252 ----- -3.199 -2.273 -0.349 RESID 131 (D): -2.103 -0.294 ----- -2.219 -2.949 0.049 RESID 132 (G): -0.404 ----- ----- -1.529 ----- -0.595 RESID 133 (D): 0.080 -0.175 ----- -3.141 ----- 0.014 RESID 134 (G): 4.348 ----- ----- -2.105 ----- 2.254 RESID 135 (Q): -3.123 -0.227 ----- -3.411 -2.176 0.344 RESID 136 (V): 3.003 0.718 ----- -1.533 -0.888 0.145 RESID 137 (N): 3.820 -0.051 ----- -4.285 -5.317 0.738 RESID 138 (Y): -2.462 0.222 ----- -1.963 -1.810 -0.845 RESID 139 (E): -1.133 -0.202 ----- -1.677 -2.703 -0.102 RESID 140 (E): -0.013 -0.284 ----- -2.672 -2.894 0.218 RESID 141 (F): 3.510 -0.573 ----- -2.175 -1.700 -0.040 RESID 142 (V): -0.022 -0.624 ----- -2.232 -3.201 0.393 RESID 143 (Q): 1.551 -0.205 ----- -1.980 -3.810 0.193 RESID 144 (M): -0.218 -0.137 ----- -3.293 -2.750 0.009 RESID 145 (M): 0.058 -0.429 ----- -2.759 -3.613 -0.149 RESID 146 (T): -0.558 -0.273 ----- -2.932 -2.167 0.026 RESID 147 (A): 0.950 -0.323 ----- -1.522 -4.084 0.213 DATA CS_STAT_INFO N RMS: 2.232 ppm Count: 144 Average Difference: -0.197 +/- 2.231 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 151 Average Difference: 0.224 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.625 ppm Count: 143 Average Difference: 2.463 +/- 0.913 ppm DATA CS_STAT_INFO CB RMS: 3.222 ppm Count: 126 Average Difference: 3.004 +/- 1.168 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 144 Average Difference: -0.091 +/- 0.559 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.442 120.442 120.120 0.322 RESID 2 (D): HA 4.453 4.453 4.704 -0.251 RESID 2 (D): CA 51.929 51.929 54.622 -2.693 RESID 2 (D): CB 38.505 38.505 42.085 -3.580 RESID 2 (D): H 8.521 8.521 8.566 -0.045 RESID 3 (Q): N 119.769 119.769 120.090 -0.321 RESID 3 (Q): HA 4.218 4.218 4.415 -0.197 RESID 3 (Q): CA 52.686 52.686 55.288 -2.602 RESID 3 (Q): H 8.199 8.199 7.879 0.320 RESID 4 (L): N 120.939 120.939 123.877 -2.938 RESID 4 (L): HA 4.483 4.483 4.441 0.042 RESID 4 (L): CA 51.584 51.584 54.664 -3.080 RESID 4 (L): CB 40.561 40.561 43.095 -2.534 RESID 4 (L): H 7.510 7.510 8.599 -1.089 RESID 5 (T): N 112.777 112.777 113.769 -0.992 RESID 5 (T): HA 4.253 4.253 4.505 -0.252 RESID 5 (T): CA 57.873 57.873 61.610 -3.737 RESID 5 (T): CB 68.203 68.203 70.302 -2.099 RESID 5 (T): H 8.576 8.576 8.273 0.303 RESID 6 (E): N 120.254 120.254 119.812 0.442 RESID 6 (E): HA 3.794 3.794 4.055 -0.261 RESID 6 (E): CA 57.645 57.645 59.429 -1.784 RESID 6 (E): CB 26.286 26.286 29.215 -2.929 RESID 6 (E): H 8.874 8.874 8.868 0.006 RESID 7 (E): N 119.637 119.637 119.040 0.597 RESID 7 (E): HA 3.896 3.896 4.163 -0.267 RESID 7 (E): CA 57.176 57.176 59.356 -2.180 RESID 7 (E): CB 26.054 26.054 29.212 -3.159 RESID 7 (E): H 8.536 8.536 8.423 0.113 RESID 8 (Q): N 120.086 120.086 119.465 0.621 RESID 8 (Q): HA 3.838 3.838 4.194 -0.355 RESID 8 (Q): CA 56.411 56.411 58.141 -1.730 RESID 8 (Q): CB 26.625 26.625 29.104 -2.479 RESID 8 (Q): H 7.499 7.499 7.720 -0.221 RESID 9 (I): N 120.295 120.295 119.537 0.758 RESID 9 (I): HA 3.667 3.667 3.954 -0.287 RESID 9 (I): CA 64.046 64.046 64.066 -0.020 RESID 9 (I): H 8.405 8.405 8.753 -0.348 RESID 10 (A): N 121.503 121.503 121.229 0.274 RESID 10 (A): HA 3.911 3.911 4.114 -0.203 RESID 10 (A): CA 52.657 52.657 55.093 -2.436 RESID 10 (A): CB 14.975 14.975 18.177 -3.203 RESID 10 (A): H 7.949 7.949 7.574 0.375 RESID 11 (E): N 118.352 118.352 118.650 -0.298 RESID 11 (E): HA 3.838 3.838 4.145 -0.307 RESID 11 (E): CA 56.673 56.673 58.628 -1.955 RESID 11 (E): CB 26.968 26.968 29.711 -2.743 RESID 11 (E): H 7.700 7.700 7.991 -0.291 RESID 12 (F): N 117.277 117.277 121.212 -3.935 RESID 12 (F): HA 4.477 4.477 4.329 0.148 RESID 12 (F): CA 59.655 59.655 60.728 -1.073 RESID 12 (F): CB 35.535 35.535 38.826 -3.291 RESID 12 (F): H 8.211 8.211 7.686 0.525 RESID 13 (K): N 122.928 122.928 119.316 3.612 RESID 13 (K): HA 3.925 3.925 3.205 0.720 RESID 13 (K): CA 57.154 57.154 58.998 -1.844 RESID 13 (K): CB 26.169 26.169 31.756 -5.587 RESID 13 (K): H 8.925 8.925 7.183 1.742 RESID 14 (E): N 119.706 119.706 117.784 1.922 RESID 14 (E): HA 3.858 3.858 4.118 -0.260 RESID 14 (E): CA 56.336 56.336 58.574 -2.238 RESID 14 (E): CB 26.283 26.283 29.754 -3.471 RESID 14 (E): H 7.824 7.824 7.568 0.256 RESID 15 (A): N 123.880 123.880 122.386 1.494 RESID 15 (A): HA 3.867 3.867 4.310 -0.443 RESID 15 (A): CA 52.835 52.835 54.379 -1.544 RESID 15 (A): CB 15.203 15.203 18.657 -3.454 RESID 15 (A): H 8.124 8.124 8.036 0.088 RESID 16 (F): N 118.972 118.972 118.985 -0.013 RESID 16 (F): HA 3.132 3.132 4.133 -1.001 RESID 16 (F): CA 58.983 58.983 59.286 -0.303 RESID 16 (F): CB 36.449 36.449 39.215 -2.766 RESID 16 (F): H 8.446 8.446 8.214 0.232 RESID 17 (S): N 114.737 114.737 113.948 0.789 RESID 17 (S): HA 3.902 3.902 4.274 -0.372 RESID 17 (S): CA 58.999 58.999 59.762 -0.763 RESID 17 (S): CB 60.436 60.436 62.718 -2.283 RESID 17 (S): H 7.874 7.874 7.687 0.187 RESID 18 (L): N 120.225 120.225 120.964 -0.739 RESID 18 (L): HA 3.785 3.785 4.034 -0.249 RESID 18 (L): CA 54.729 54.729 57.216 -2.487 RESID 18 (L): CB 38.162 38.162 42.270 -4.108 RESID 18 (L): H 7.183 7.183 7.338 -0.155 RESID 19 (F): N 112.357 112.357 113.012 -0.655 RESID 19 (F): CA 56.424 56.424 58.453 -2.029 RESID 19 (F): H 6.977 6.977 7.450 -0.473 RESID 20 (D): N 117.274 117.274 120.175 -2.901 RESID 20 (D): HA 4.432 4.432 5.132 -0.700 RESID 20 (D): CA 49.512 49.512 52.776 -3.264 RESID 20 (D): CB 36.677 36.677 40.429 -3.752 RESID 20 (D): H 7.446 7.446 7.562 -0.116 RESID 21 (K): N 124.296 124.296 121.473 2.823 RESID 21 (K): HA 3.838 3.838 4.199 -0.361 RESID 21 (K): CA 55.679 55.679 57.654 -1.975 RESID 21 (K): CB 29.595 29.595 32.341 -2.746 RESID 21 (K): H 7.520 7.520 8.468 -0.948 RESID 22 (D): N 113.761 113.761 118.732 -4.971 RESID 22 (D): HA 4.434 4.434 4.700 -0.266 RESID 22 (D): CA 50.061 50.061 54.825 -4.764 RESID 22 (D): CB 36.563 36.563 41.298 -4.735 RESID 22 (D): H 7.819 7.819 8.158 -0.339 RESID 23 (G): N 108.838 108.838 107.095 1.743 RESID 23 (G): CA 44.305 44.305 45.681 -1.376 RESID 23 (G): H 7.497 7.497 8.311 -0.814 RESID 24 (D): N 120.790 120.790 120.416 0.374 RESID 24 (D): HA 4.350 4.350 4.701 -0.351 RESID 24 (D): CA 50.853 50.853 54.420 -3.567 RESID 24 (D): CB 37.363 37.363 41.919 -4.556 RESID 24 (D): H 8.312 8.312 8.300 0.012 RESID 25 (G): N 112.499 112.499 110.672 1.827 RESID 25 (G): CA 42.420 42.420 45.173 -2.753 RESID 25 (G): H 10.352 10.352 8.330 2.022 RESID 26 (T): N 111.781 111.781 112.062 -0.281 RESID 26 (T): HA 5.316 5.316 5.747 -0.431 RESID 26 (T): CA 56.878 56.878 60.690 -3.812 RESID 26 (T): CB 70.031 70.031 72.577 -2.546 RESID 26 (T): H 8.018 8.018 8.934 -0.916 RESID 27 (I): N 126.162 126.162 124.472 1.690 RESID 27 (I): HA 4.658 4.658 4.525 0.133 RESID 27 (I): CA 58.477 58.477 60.275 -1.798 RESID 27 (I): CB 37.572 37.572 38.678 -1.106 RESID 27 (I): H 9.769 9.769 8.700 1.069 RESID 28 (T): N 116.311 116.311 122.126 -5.815 RESID 28 (T): HA 4.669 4.669 5.018 -0.349 RESID 28 (T): CA 56.878 56.878 62.604 -5.726 RESID 28 (T): CB 69.688 69.688 70.044 -0.356 RESID 28 (T): H 8.302 8.302 8.199 0.103 RESID 29 (T): N 112.465 112.465 115.435 -2.970 RESID 29 (T): HA 3.633 3.633 3.966 -0.333 RESID 29 (T): CA 63.820 63.820 66.203 -2.383 RESID 29 (T): CB 65.160 65.160 68.821 -3.661 RESID 29 (T): H 9.078 9.078 8.872 0.206 RESID 30 (K): N 120.792 120.792 119.372 1.420 RESID 30 (K): HA 3.955 3.955 4.162 -0.207 RESID 30 (K): CA 56.569 56.569 58.435 -1.866 RESID 30 (K): CB 29.595 29.595 31.164 -1.569 RESID 30 (K): H 7.467 7.467 8.429 -0.962 RESID 31 (E): N 121.359 121.359 118.775 2.584 RESID 31 (E): HA 3.906 3.906 4.135 -0.229 RESID 31 (E): CA 56.677 56.677 58.446 -1.768 RESID 31 (E): CB 27.082 27.082 29.776 -2.694 RESID 31 (E): H 7.574 7.574 7.486 0.088 RESID 32 (L): N 120.087 120.087 121.025 -0.938 RESID 32 (L): HA 4.057 4.057 4.315 -0.258 RESID 32 (L): CA 55.572 55.572 57.713 -2.141 RESID 32 (L): CB 39.852 39.852 42.172 -2.320 RESID 32 (L): H 8.712 8.712 7.879 0.833 RESID 33 (G): N 105.634 105.634 104.355 1.279 RESID 33 (G): CA 45.637 45.637 47.200 -1.563 RESID 33 (G): H 8.696 8.696 7.790 0.906 RESID 34 (T): N 117.265 117.265 118.262 -0.997 RESID 34 (T): HA 3.810 3.810 3.975 -0.165 RESID 34 (T): CA 64.259 64.259 67.036 -2.777 RESID 34 (T): CB 66.033 66.033 68.527 -2.494 RESID 34 (T): H 7.785 7.785 7.533 0.252 RESID 35 (V): N 121.498 121.498 120.426 1.072 RESID 35 (V): HA 3.401 3.401 3.728 -0.327 RESID 35 (V): CA 64.308 64.308 65.389 -1.081 RESID 35 (V): CB 28.796 28.796 31.610 -2.814 RESID 35 (V): H 7.268 7.268 7.255 0.013 RESID 36 (M): N 117.302 117.302 117.161 0.141 RESID 36 (M): HA 3.842 3.842 4.315 -0.473 RESID 36 (M): CA 56.606 56.606 57.187 -0.581 RESID 36 (M): CB 28.453 28.453 31.697 -3.244 RESID 36 (M): H 8.487 8.487 7.484 1.003 RESID 37 (R): N 118.262 118.262 119.326 -1.064 RESID 37 (R): HA 4.657 4.657 4.369 0.288 RESID 37 (R): CA 56.480 56.480 59.180 -2.700 RESID 37 (R): CB 26.740 26.740 30.059 -3.319 RESID 37 (R): H 8.330 8.330 7.737 0.593 RESID 38 (S): N 117.873 117.873 113.926 3.947 RESID 38 (S): H 7.815 7.815 7.725 0.090 RESID 39 (L): N 117.970 117.970 119.237 -1.267 RESID 39 (L): HA 4.072 4.072 4.380 -0.308 RESID 39 (L): CA 51.438 51.438 55.182 -3.744 RESID 39 (L): CB 38.162 38.162 42.587 -4.425 RESID 39 (L): H 7.326 7.326 7.240 0.086 RESID 40 (G): N 106.755 106.755 105.745 1.010 RESID 40 (G): CA 42.664 42.664 44.828 -2.164 RESID 40 (G): H 7.636 7.636 7.650 -0.014 RESID 41 (Q): N 118.316 118.316 119.615 -1.299 RESID 41 (Q): HA 4.285 4.285 4.588 -0.303 RESID 41 (Q): CA 50.853 50.853 54.144 -3.291 RESID 41 (Q): CB 27.311 27.311 31.943 -4.632 RESID 41 (Q): H 7.827 7.827 8.396 -0.569 RESID 42 (N): N 115.866 115.866 120.666 -4.800 RESID 42 (N): HA 5.013 5.013 5.087 -0.074 RESID 42 (N): CA 48.562 48.562 51.653 -3.091 RESID 42 (N): CB 36.318 36.318 39.542 -3.224 RESID 42 (N): H 8.557 8.557 8.680 -0.123 RESID 44 (T): N 113.035 113.035 114.705 -1.670 RESID 44 (T): HA 4.296 4.296 4.534 -0.238 RESID 44 (T): CA 57.922 57.922 60.775 -2.853 RESID 44 (T): CB 68.317 68.317 70.850 -2.533 RESID 44 (T): H 8.694 8.694 7.904 0.790 RESID 45 (E): N 120.283 120.283 121.401 -1.118 RESID 45 (E): HA 3.896 3.896 4.102 -0.206 RESID 45 (E): CA 57.356 57.356 59.685 -2.329 RESID 45 (E): CB 25.716 25.716 29.356 -3.640 RESID 45 (E): H 8.687 8.687 8.835 -0.147 RESID 46 (A): N 120.685 120.685 121.772 -1.087 RESID 46 (A): HA 3.870 3.870 4.208 -0.338 RESID 46 (A): CA 52.316 52.316 54.755 -2.439 RESID 46 (A): CB 15.089 15.089 18.121 -3.032 RESID 46 (A): H 8.153 8.153 8.291 -0.138 RESID 47 (E): N 118.546 118.546 118.090 0.456 RESID 47 (E): HA 3.859 3.859 4.183 -0.324 RESID 47 (E): CA 56.508 56.508 58.970 -2.462 RESID 47 (E): CB 26.740 26.740 29.308 -2.568 RESID 47 (E): H 7.554 7.554 8.448 -0.894 RESID 48 (L): N 120.085 120.085 119.889 0.196 RESID 48 (L): HA 3.940 3.940 4.120 -0.180 RESID 48 (L): CA 55.368 55.368 57.748 -2.380 RESID 48 (L): CB 39.419 39.419 41.964 -2.545 RESID 48 (L): H 8.247 8.247 7.958 0.289 RESID 49 (Q): N 118.119 118.119 117.196 0.923 RESID 49 (Q): HA 3.913 3.913 3.995 -0.082 RESID 49 (Q): CA 56.703 56.703 58.999 -2.296 RESID 49 (Q): CB 26.397 26.397 28.409 -2.012 RESID 49 (Q): H 7.891 7.891 7.818 0.073 RESID 50 (D): N 119.263 119.263 120.669 -1.406 RESID 50 (D): HA 4.179 4.179 4.456 -0.277 RESID 50 (D): CA 54.876 54.876 56.827 -1.951 RESID 50 (D): CB 37.248 37.248 40.992 -3.744 RESID 50 (D): H 7.803 7.803 7.609 0.194 RESID 51 (M): N 120.178 120.178 117.405 2.773 RESID 51 (M): HA 3.966 3.966 4.221 -0.255 RESID 51 (M): CA 57.074 57.074 58.575 -1.501 RESID 51 (M): CB 29.975 29.975 33.282 -3.307 RESID 51 (M): H 7.831 7.831 7.408 0.423 RESID 52 (I): N 116.856 116.856 120.151 -3.295 RESID 52 (I): HA 3.348 3.348 3.672 -0.324 RESID 52 (I): CA 61.675 61.675 64.034 -2.359 RESID 52 (I): CB 33.822 33.822 37.417 -3.595 RESID 52 (I): H 7.703 7.703 7.680 0.023 RESID 53 (N): N 117.417 117.417 114.562 2.855 RESID 53 (N): HA 4.253 4.253 4.458 -0.205 RESID 53 (N): CA 53.041 53.041 55.620 -2.579 RESID 53 (N): CB 35.078 35.078 38.279 -3.200 RESID 53 (N): H 8.187 8.187 7.866 0.321 RESID 54 (E): N 116.996 116.996 118.460 -1.464 RESID 54 (E): HA 3.859 3.859 4.220 -0.361 RESID 54 (E): CA 55.874 55.874 58.398 -2.525 RESID 54 (E): CB 26.397 26.397 30.433 -4.036 RESID 54 (E): H 7.391 7.391 7.552 -0.161 RESID 55 (V): N 114.596 114.596 114.669 -0.073 RESID 55 (V): HA 3.987 3.987 4.122 -0.135 RESID 55 (V): CA 58.945 58.945 63.034 -4.089 RESID 55 (V): CB 30.738 30.738 32.959 -2.221 RESID 55 (V): H 7.151 7.151 7.501 -0.350 RESID 56 (D): N 119.670 119.670 121.860 -2.190 RESID 56 (D): HA 4.317 4.317 4.513 -0.196 RESID 56 (D): CA 51.356 51.356 55.424 -4.068 RESID 56 (D): CB 37.591 37.591 41.109 -3.518 RESID 56 (D): H 7.913 7.913 8.216 -0.303 RESID 57 (A): N 131.491 131.491 128.593 2.898 RESID 57 (A): HA 4.101 4.101 4.168 -0.067 RESID 57 (A): CA 51.183 51.183 53.519 -2.336 RESID 57 (A): H 8.126 8.126 8.768 -0.642 RESID 58 (D): N 114.255 114.255 117.297 -3.042 RESID 58 (D): HA 4.434 4.434 4.641 -0.207 RESID 58 (D): CA 49.960 49.960 54.876 -4.915 RESID 58 (D): CB 36.563 36.563 41.811 -5.248 RESID 58 (D): H 8.130 8.130 8.145 -0.015 RESID 59 (G): N 108.987 108.987 108.487 0.500 RESID 59 (G): CA 44.296 44.296 45.332 -1.036 RESID 59 (G): H 7.504 7.504 8.652 -1.148 RESID 60 (N): N 118.770 118.770 118.004 0.766 RESID 60 (N): HA 4.429 4.429 4.854 -0.425 RESID 60 (N): CA 49.859 49.859 52.677 -2.818 RESID 60 (N): CB 34.507 34.507 39.931 -5.424 RESID 60 (N): H 8.095 8.095 8.655 -0.560 RESID 61 (G): N 112.773 112.773 109.490 3.283 RESID 61 (G): CA 42.712 42.712 45.346 -2.634 RESID 61 (G): H 10.280 10.280 8.965 1.315 RESID 62 (T): N 108.117 108.117 111.152 -3.035 RESID 62 (T): HA 4.672 4.672 4.907 -0.235 RESID 62 (T): CA 56.878 56.878 60.198 -3.320 RESID 62 (T): CB 69.688 69.688 71.620 -1.932 RESID 62 (T): H 7.475 7.475 7.768 -0.293 RESID 63 (I): N 122.642 122.642 122.633 0.009 RESID 63 (I): HA 4.796 4.796 4.391 0.405 RESID 63 (I): CA 57.812 57.812 60.040 -2.228 RESID 63 (I): CB 37.363 37.363 41.119 -3.756 RESID 63 (I): H 8.449 8.449 8.270 0.179 RESID 64 (D): N 128.633 128.633 126.102 2.531 RESID 64 (D): HA 5.316 5.316 5.367 -0.051 RESID 64 (D): CA 49.280 49.280 53.076 -3.796 RESID 64 (D): CB 39.761 39.761 43.808 -4.047 RESID 64 (D): H 9.011 9.011 8.487 0.524 RESID 65 (F): N 118.892 118.892 116.715 2.177 RESID 65 (F): HA 3.767 3.767 4.595 -0.828 RESID 65 (F): CA 60.213 60.213 60.995 -0.782 RESID 65 (F): H 8.766 8.766 8.357 0.409 RESID 67 (E): N 118.675 118.675 115.255 3.420 RESID 67 (E): HA 3.837 3.837 4.266 -0.429 RESID 67 (E): CA 56.605 56.605 57.261 -0.656 RESID 67 (E): CB 26.397 26.397 28.465 -2.068 RESID 67 (E): H 7.487 7.487 8.719 -1.232 RESID 68 (F): N 123.182 123.182 122.160 1.022 RESID 68 (F): HA 3.668 3.668 4.308 -0.640 RESID 68 (F): CA 58.429 58.429 61.604 -3.175 RESID 68 (F): CB 37.591 37.591 39.724 -2.133 RESID 68 (F): H 8.066 8.066 7.508 0.558 RESID 69 (L): N 119.530 119.530 117.796 1.734 RESID 69 (L): HA 3.955 3.955 4.107 -0.152 RESID 69 (L): CA 54.774 54.774 56.989 -2.215 RESID 69 (L): CB 39.419 39.419 41.317 -1.898 RESID 69 (L): H 8.672 8.672 7.832 0.840 RESID 70 (T): N 113.765 113.765 115.210 -1.445 RESID 70 (T): HA 3.806 3.806 3.971 -0.165 RESID 70 (T): CA 63.861 63.861 66.782 -2.921 RESID 70 (T): CB 66.147 66.147 68.541 -2.394 RESID 70 (T): H 7.909 7.909 7.759 0.150 RESID 71 (M): N 119.518 119.518 120.590 -1.072 RESID 71 (M): HA 3.881 3.881 4.140 -0.259 RESID 71 (M): CA 56.106 56.106 58.668 -2.562 RESID 71 (M): CB 29.595 29.595 32.498 -2.903 RESID 71 (M): H 7.120 7.120 7.372 -0.252 RESID 72 (M): N 116.280 116.280 118.088 -1.808 RESID 72 (M): HA 3.817 3.817 4.044 -0.227 RESID 72 (M): CA 55.111 55.111 59.018 -3.907 RESID 72 (M): CB 27.892 27.892 32.649 -4.757 RESID 72 (M): H 7.737 7.737 7.453 0.284 RESID 73 (A): N 119.984 119.984 118.781 1.203 RESID 73 (A): HA 3.838 3.838 4.156 -0.318 RESID 73 (A): CA 51.812 51.812 53.826 -2.014 RESID 73 (A): CB 15.203 15.203 18.375 -3.172 RESID 73 (A): H 8.322 8.322 7.608 0.714 RESID 74 (R): N 116.354 116.354 119.012 -2.658 RESID 74 (R): HA 3.838 3.838 4.121 -0.283 RESID 74 (R): CA 55.957 55.957 58.931 -2.974 RESID 74 (R): CB 25.255 25.255 30.634 -5.379 RESID 74 (R): H 7.264 7.264 7.815 -0.551 RESID 75 (K): N 120.084 120.084 118.909 1.175 RESID 75 (K): HA 3.948 3.948 4.438 -0.490 RESID 75 (K): CA 54.859 54.859 57.926 -3.067 RESID 75 (K): CB 28.681 28.681 32.178 -3.497 RESID 75 (K): H 7.756 7.756 7.516 0.240 RESID 76 (M): N 117.139 117.139 118.116 -0.977 RESID 76 (M): HA 4.168 4.168 4.387 -0.219 RESID 76 (M): CA 54.704 54.704 56.226 -1.522 RESID 76 (M): CB 30.052 30.052 32.591 -2.539 RESID 76 (M): H 7.985 7.985 7.419 0.566 RESID 77 (K): N 116.614 116.614 117.536 -0.922 RESID 77 (K): HA 4.221 4.221 4.388 -0.167 RESID 77 (K): CA 53.184 53.184 56.291 -3.107 RESID 77 (K): CB 26.283 26.283 32.516 -6.233 RESID 77 (K): H 7.275 7.275 7.425 -0.150 RESID 78 (D): N 123.187 123.187 119.779 3.408 RESID 78 (D): HA 4.451 4.451 4.738 -0.287 RESID 78 (D): CA 51.732 51.732 54.742 -3.010 RESID 78 (D): CB 38.391 38.391 41.493 -3.102 RESID 78 (D): H 8.181 8.181 7.815 0.366 RESID 79 (T): N 114.325 114.325 112.434 1.891 RESID 79 (T): HA 4.034 4.034 3.954 0.080 RESID 79 (T): CA 61.322 61.322 64.460 -3.138 RESID 79 (T): CB 66.147 66.147 66.912 -0.765 RESID 79 (T): H 8.377 8.377 8.387 -0.010 RESID 80 (D): N 120.844 120.844 119.256 1.588 RESID 80 (D): HA 4.305 4.305 4.784 -0.479 RESID 80 (D): CA 51.672 51.672 54.590 -2.917 RESID 80 (D): CB 37.591 37.591 41.017 -3.426 RESID 80 (D): H 8.223 8.223 8.632 -0.409 RESID 81 (S): N 115.729 115.729 114.616 1.113 RESID 81 (S): HA 3.911 3.911 4.396 -0.485 RESID 81 (S): CA 57.939 57.939 59.941 -2.002 RESID 81 (S): CB 60.664 60.664 62.946 -2.282 RESID 81 (S): H 7.785 7.785 8.329 -0.544 RESID 82 (E): N 121.960 121.960 122.255 -0.295 RESID 82 (E): HA 3.896 3.896 4.093 -0.197 RESID 82 (E): CA 56.829 56.829 58.852 -2.023 RESID 82 (E): CB 26.625 26.625 29.414 -2.789 RESID 82 (E): H 8.208 8.208 8.452 -0.244 RESID 83 (E): N 118.040 118.040 117.729 0.311 RESID 83 (E): HA 3.838 3.838 4.143 -0.305 RESID 83 (E): CA 55.945 55.945 58.893 -2.948 RESID 83 (E): CB 26.832 26.832 29.272 -2.440 RESID 83 (E): H 7.898 7.898 7.840 0.058 RESID 84 (E): N 118.825 118.825 119.931 -1.106 RESID 84 (E): CA 54.758 54.758 58.570 -3.812 RESID 84 (E): CB 30.852 30.852 29.787 1.065 RESID 84 (E): H 8.154 8.154 7.446 0.708 RESID 85 (I): N 119.310 119.310 119.265 0.045 RESID 85 (I): HA 3.767 3.767 3.888 -0.121 RESID 85 (I): CA 59.858 59.858 64.754 -4.896 RESID 85 (I): CB 35.649 35.649 37.828 -2.179 RESID 85 (I): H 7.793 7.793 7.496 0.297 RESID 86 (R): N 120.640 120.640 119.592 1.048 RESID 86 (R): HA 3.925 3.925 3.972 -0.047 RESID 86 (R): CA 57.265 57.265 59.456 -2.191 RESID 86 (R): CB 26.854 26.854 29.366 -2.512 RESID 86 (R): H 8.177 8.177 7.840 0.337 RESID 87 (E): N 119.448 119.448 119.310 0.138 RESID 87 (E): HA 3.852 3.852 4.224 -0.372 RESID 87 (E): CA 56.643 56.643 59.021 -2.378 RESID 87 (E): CB 26.054 26.054 29.364 -3.311 RESID 87 (E): H 7.828 7.828 7.583 0.245 RESID 88 (A): N 122.592 122.592 122.257 0.335 RESID 88 (A): HA 4.028 4.028 4.391 -0.363 RESID 88 (A): CA 52.596 52.596 54.811 -2.215 RESID 88 (A): CB 14.632 14.632 18.735 -4.103 RESID 88 (A): H 8.283 8.283 7.535 0.748 RESID 89 (F): N 119.245 119.245 119.585 -0.340 RESID 89 (F): HA 3.114 3.114 3.931 -0.817 RESID 89 (F): CA 59.545 59.545 60.849 -1.304 RESID 89 (F): CB 36.335 36.335 39.582 -3.247 RESID 89 (F): H 8.423 8.423 8.590 -0.167 RESID 90 (R): N 117.455 117.455 118.564 -1.109 RESID 90 (R): HA 3.849 3.849 4.147 -0.298 RESID 90 (R): CA 56.313 56.313 58.270 -1.957 RESID 90 (R): CB 27.197 27.197 28.949 -1.752 RESID 90 (R): H 7.840 7.840 7.725 0.115 RESID 91 (V): N 118.698 118.698 118.833 -0.135 RESID 91 (V): HA 3.252 3.252 3.844 -0.592 RESID 91 (V): CA 63.333 63.333 65.575 -2.242 RESID 91 (V): CB 28.110 28.110 31.642 -3.532 RESID 91 (V): H 7.262 7.262 7.360 -0.098 RESID 92 (F): N 112.495 112.495 118.110 -5.615 RESID 92 (F): HA 3.934 3.934 4.364 -0.430 RESID 92 (F): CA 57.181 57.181 60.488 -3.307 RESID 92 (F): CB 39.419 39.419 40.377 -0.958 RESID 92 (F): H 6.693 6.693 7.390 -0.697 RESID 93 (D): N 117.214 117.214 117.530 -0.316 RESID 93 (D): HA 4.434 4.434 4.722 -0.288 RESID 93 (D): CA 49.781 49.781 53.008 -3.227 RESID 93 (D): CB 36.449 36.449 39.498 -3.049 RESID 93 (D): H 7.954 7.954 8.264 -0.310 RESID 94 (K): N 125.565 125.565 124.176 1.389 RESID 94 (K): HA 3.779 3.779 4.052 -0.273 RESID 94 (K): CA 55.679 55.679 58.932 -3.253 RESID 94 (K): CB 29.595 29.595 32.620 -3.025 RESID 94 (K): H 7.671 7.671 8.263 -0.592 RESID 95 (D): N 114.041 114.041 117.001 -2.960 RESID 95 (D): HA 4.408 4.408 4.558 -0.150 RESID 95 (D): CA 50.213 50.213 54.769 -4.556 RESID 95 (D): CB 36.563 36.563 41.927 -5.364 RESID 95 (D): H 7.944 7.944 7.753 0.191 RESID 96 (G): N 108.849 108.849 109.121 -0.272 RESID 96 (G): CA 44.199 44.199 46.303 -2.104 RESID 96 (G): H 7.529 7.529 8.472 -0.943 RESID 97 (N): N 119.410 119.410 119.992 -0.582 RESID 97 (N): HA 4.424 4.424 4.358 0.066 RESID 97 (N): CA 49.683 49.683 53.473 -3.790 RESID 97 (N): CB 36.563 36.563 37.760 -1.197 RESID 97 (N): H 8.234 8.234 8.491 -0.257 RESID 98 (G): N 112.073 112.073 103.353 8.720 RESID 98 (G): CA 42.176 42.176 45.155 -2.979 RESID 98 (G): H 10.298 10.298 8.556 1.742 RESID 99 (Y): N 116.011 116.011 116.003 0.008 RESID 99 (Y): HA 4.818 4.818 5.085 -0.267 RESID 99 (Y): CA 53.681 53.681 55.330 -1.649 RESID 99 (Y): CB 39.875 39.875 41.078 -1.203 RESID 99 (Y): H 7.497 7.497 7.192 0.305 RESID 100 (I): N 126.793 126.793 119.717 7.076 RESID 100 (I): HA 4.423 4.423 4.323 0.100 RESID 100 (I): CA 58.629 58.629 60.584 -1.955 RESID 100 (I): CB 35.748 35.748 39.438 -3.689 RESID 100 (I): H 9.833 9.833 8.678 1.155 RESID 101 (S): N 123.825 123.825 123.826 -0.001 RESID 101 (S): HA 4.657 4.657 4.657 -0.000 RESID 101 (S): CA 53.060 53.060 58.018 -4.958 RESID 101 (S): CB 64.091 64.091 64.418 -0.327 RESID 101 (S): H 8.870 8.870 8.942 -0.072 RESID 102 (A): N 122.909 122.909 126.454 -3.545 RESID 102 (A): HA 3.764 3.764 4.063 -0.299 RESID 102 (A): CA 53.050 53.050 55.178 -2.128 RESID 102 (A): CB 14.975 14.975 18.455 -3.480 RESID 102 (A): H 9.209 9.209 9.102 0.107 RESID 103 (A): N 118.692 118.692 119.851 -1.159 RESID 103 (A): HA 3.874 3.874 3.966 -0.092 RESID 103 (A): CA 52.485 52.485 55.061 -2.576 RESID 103 (A): CB 15.203 15.203 18.079 -2.876 RESID 103 (A): H 8.146 8.146 8.456 -0.309 RESID 104 (E): N 120.098 120.098 118.671 1.427 RESID 104 (E): HA 3.863 3.863 4.146 -0.283 RESID 104 (E): CA 56.575 56.575 59.242 -2.667 RESID 104 (E): CB 25.369 25.369 29.659 -4.290 RESID 104 (E): H 7.832 7.832 8.179 -0.347 RESID 105 (L): N 121.466 121.466 118.104 3.362 RESID 105 (L): HA 4.116 4.116 4.277 -0.161 RESID 105 (L): CA 55.696 55.696 57.961 -2.265 RESID 105 (L): CB 38.962 38.962 41.710 -2.748 RESID 105 (L): H 8.300 8.300 7.539 0.761 RESID 106 (R): N 118.978 118.978 119.251 -0.273 RESID 106 (R): HA 3.852 3.852 4.010 -0.158 RESID 106 (R): CA 57.434 57.434 59.250 -1.816 RESID 106 (R): CB 27.084 27.084 29.852 -2.768 RESID 106 (R): H 8.882 8.882 8.469 0.413 RESID 107 (H): N 118.543 118.543 119.371 -0.828 RESID 107 (H): HA 4.200 4.200 4.296 -0.096 RESID 107 (H): CA 56.825 56.825 59.811 -2.986 RESID 107 (H): CB 26.740 26.740 29.523 -2.784 RESID 107 (H): H 7.991 7.991 7.877 0.114 RESID 108 (V): N 118.687 118.687 118.457 0.230 RESID 108 (V): HA 3.092 3.092 3.678 -0.586 RESID 108 (V): CA 64.210 64.210 66.681 -2.471 RESID 108 (V): CB 28.910 28.910 31.625 -2.715 RESID 108 (V): H 7.425 7.425 7.518 -0.093 RESID 109 (M): N 115.725 115.725 116.527 -0.802 RESID 109 (M): HA 3.944 3.944 4.216 -0.272 RESID 109 (M): CA 55.212 55.212 58.687 -3.475 RESID 109 (M): CB 27.425 27.425 32.916 -5.491 RESID 109 (M): H 7.972 7.972 7.472 0.500 RESID 110 (T): N 116.999 116.999 114.557 2.442 RESID 110 (T): HA 3.852 3.852 4.442 -0.590 RESID 110 (T): CA 63.918 63.918 64.512 -0.594 RESID 110 (T): CB 65.844 65.844 68.495 -2.651 RESID 110 (T): H 8.691 8.691 8.197 0.494 RESID 111 (N): N 123.893 123.893 120.602 3.291 RESID 111 (N): HA 4.241 4.241 4.537 -0.296 RESID 111 (N): CA 52.949 52.949 55.190 -2.241 RESID 111 (N): CB 34.964 34.964 38.695 -3.731 RESID 111 (N): H 7.911 7.911 8.205 -0.294 RESID 112 (L): N 119.244 119.244 117.857 1.387 RESID 112 (L): HA 4.072 4.072 4.140 -0.068 RESID 112 (L): CA 52.901 52.901 54.932 -2.031 RESID 112 (L): CB 39.533 39.533 42.334 -2.800 RESID 112 (L): H 7.618 7.618 7.146 0.472 RESID 113 (G): N 107.263 107.263 105.694 1.569 RESID 113 (G): CA 42.437 42.437 44.582 -2.145 RESID 113 (G): H 7.743 7.743 7.331 0.412 RESID 114 (E): N 120.073 120.073 118.727 1.346 RESID 114 (E): HA 4.290 4.290 4.545 -0.255 RESID 114 (E): CA 51.526 51.526 54.888 -3.362 RESID 114 (E): CB 27.539 27.539 32.479 -4.940 RESID 114 (E): H 7.857 7.857 7.854 0.003 RESID 115 (K): N 124.142 124.142 124.198 -0.056 RESID 115 (K): HA 4.220 4.220 4.799 -0.579 RESID 115 (K): CA 52.894 52.894 55.718 -2.824 RESID 115 (K): CB 29.481 29.481 33.522 -4.041 RESID 115 (K): H 8.377 8.377 8.585 -0.208 RESID 116 (L): N 125.240 125.240 125.186 0.054 RESID 116 (L): HA 4.472 4.472 4.689 -0.217 RESID 116 (L): CA 51.438 51.438 53.258 -1.819 RESID 116 (L): CB 40.675 40.675 45.004 -4.329 RESID 116 (L): H 8.002 8.002 8.516 -0.514 RESID 117 (T): N 113.520 113.520 113.172 0.348 RESID 117 (T): CA 57.922 57.922 60.864 -2.942 RESID 117 (T): CB 68.352 68.352 70.178 -1.826 RESID 117 (T): H 8.927 8.927 8.590 0.337 RESID 118 (D): N 120.859 120.859 121.979 -1.120 RESID 118 (D): HA 4.043 4.043 4.455 -0.412 RESID 118 (D): CA 55.165 55.165 57.311 -2.146 RESID 118 (D): CB 36.774 36.774 40.826 -4.052 RESID 118 (D): H 8.754 8.754 8.804 -0.050 RESID 119 (E): N 119.112 119.112 118.334 0.778 RESID 119 (E): HA 3.927 3.927 4.114 -0.187 RESID 119 (E): CA 57.190 57.190 59.139 -1.948 RESID 119 (E): CB 26.283 26.283 29.241 -2.958 RESID 119 (E): H 8.507 8.507 8.835 -0.328 RESID 120 (E): N 120.059 120.059 118.001 2.058 RESID 120 (E): HA 3.858 3.858 4.155 -0.297 RESID 120 (E): CA 56.459 56.459 58.414 -1.955 RESID 120 (E): CB 27.517 27.517 29.634 -2.117 RESID 120 (E): H 7.809 7.809 8.051 -0.242 RESID 121 (V): N 120.512 120.512 119.967 0.545 RESID 121 (V): HA 3.472 3.472 3.691 -0.219 RESID 121 (V): CA 64.082 64.082 66.584 -2.502 RESID 121 (V): CB 28.567 28.567 31.640 -3.073 RESID 121 (V): H 7.898 7.898 7.332 0.566 RESID 122 (D): N 119.857 119.857 119.415 0.442 RESID 122 (D): HA 4.168 4.168 4.315 -0.147 RESID 122 (D): CA 54.906 54.906 57.752 -2.846 RESID 122 (D): CB 37.477 37.477 40.877 -3.400 RESID 122 (D): H 7.897 7.897 7.865 0.032 RESID 123 (E): N 119.630 119.630 118.303 1.327 RESID 123 (E): HA 3.838 3.838 4.115 -0.277 RESID 123 (E): CA 57.077 57.077 58.645 -1.568 RESID 123 (E): CB 26.169 26.169 29.609 -3.440 RESID 123 (E): H 7.963 7.963 7.550 0.413 RESID 124 (M): N 119.144 119.144 116.757 2.387 RESID 124 (M): HA 3.859 3.859 4.446 -0.587 RESID 124 (M): CA 56.508 56.508 58.325 -1.817 RESID 124 (M): CB 29.253 29.253 33.347 -4.094 RESID 124 (M): H 7.631 7.631 7.750 -0.118 RESID 125 (I): N 117.557 117.557 119.411 -1.854 RESID 125 (I): HA 3.284 3.284 3.742 -0.458 RESID 125 (I): CA 61.139 61.139 64.674 -3.535 RESID 125 (I): CB 34.050 34.050 37.824 -3.774 RESID 125 (I): H 7.669 7.669 7.634 0.035 RESID 126 (R): N 118.414 118.414 120.024 -1.610 RESID 126 (R): HA 3.858 3.858 4.529 -0.671 RESID 126 (R): CA 56.802 56.802 58.739 -1.937 RESID 126 (R): CB 27.425 27.425 29.727 -2.302 RESID 126 (R): H 7.952 7.952 7.688 0.264 RESID 127 (E): N 116.143 116.143 117.069 -0.926 RESID 127 (E): HA 3.858 3.858 4.333 -0.475 RESID 127 (E): CA 56.215 56.215 57.772 -1.557 RESID 127 (E): CB 27.197 27.197 29.901 -2.704 RESID 127 (E): H 7.294 7.294 8.106 -0.812 RESID 128 (A): N 116.994 116.994 119.619 -2.625 RESID 128 (A): HA 4.453 4.453 5.051 -0.598 RESID 128 (A): CA 48.172 48.172 51.454 -3.282 RESID 128 (A): CB 19.772 19.772 21.605 -1.833 RESID 128 (A): H 7.110 7.110 7.669 -0.559 RESID 129 (D): N 117.846 117.846 121.243 -3.397 RESID 129 (D): HA 4.442 4.442 4.415 0.027 RESID 129 (D): CA 51.633 51.633 54.206 -2.573 RESID 129 (D): CB 38.505 38.505 39.057 -0.552 RESID 129 (D): H 7.508 7.508 8.664 -1.156 RESID 130 (I): N 128.118 128.118 120.609 7.509 RESID 130 (I): HA 3.750 3.750 3.958 -0.208 RESID 130 (I): CA 60.583 60.583 63.420 -2.837 RESID 130 (I): CB 35.763 35.763 37.942 -2.179 RESID 130 (I): H 8.168 8.168 7.708 0.460 RESID 131 (D): N 116.572 116.572 118.690 -2.118 RESID 131 (D): HA 4.296 4.296 4.587 -0.291 RESID 131 (D): CA 51.122 51.122 53.349 -2.227 RESID 131 (D): CB 37.477 37.477 40.239 -2.762 RESID 131 (D): H 8.136 8.136 7.979 0.157 RESID 132 (G): N 108.411 108.411 108.261 0.150 RESID 132 (G): CA 44.507 44.507 46.035 -1.528 RESID 132 (G): H 7.460 7.460 8.213 -0.753 RESID 133 (D): N 120.424 120.424 119.410 1.014 RESID 133 (D): HA 4.296 4.296 4.604 -0.308 RESID 133 (D): CA 50.853 50.853 53.900 -3.047 RESID 133 (D): H 8.177 8.177 8.019 0.158 RESID 134 (G): N 112.396 112.396 106.940 5.456 RESID 134 (G): CA 43.053 43.053 45.166 -2.113 RESID 134 (G): H 10.043 10.043 8.571 1.472 RESID 135 (Q): N 115.588 115.588 117.363 -1.775 RESID 135 (Q): HA 4.804 4.804 5.419 -0.615 RESID 135 (Q): CA 50.415 50.415 53.799 -3.384 RESID 135 (Q): CB 30.281 30.281 33.789 -3.508 RESID 135 (Q): H 7.866 7.866 7.724 0.142 RESID 136 (V): N 124.910 124.910 119.857 5.053 RESID 136 (V): HA 4.999 4.999 4.335 0.664 RESID 136 (V): CA 58.707 58.707 60.905 -2.198 RESID 136 (V): CB 31.080 31.080 33.437 -2.357 RESID 136 (V): H 8.856 8.856 8.677 0.179 RESID 137 (N): N 129.009 129.009 122.412 6.597 RESID 137 (N): HA 5.173 5.173 5.189 -0.016 RESID 137 (N): CA 48.083 48.083 52.237 -4.154 RESID 137 (N): CB 35.634 35.634 41.583 -5.949 RESID 137 (N): H 9.390 9.390 8.689 0.701 RESID 138 (Y): N 118.471 118.471 120.580 -2.109 RESID 138 (Y): HA 4.478 4.478 4.244 0.234 RESID 138 (Y): CA 59.799 59.799 61.304 -1.505 RESID 138 (Y): CB 35.535 35.535 37.277 -1.742 RESID 138 (Y): H 8.075 8.075 8.787 -0.712 RESID 139 (E): N 118.535 118.535 119.287 -0.752 RESID 139 (E): HA 3.838 3.838 4.034 -0.196 RESID 139 (E): CA 57.532 57.532 59.466 -1.934 RESID 139 (E): CB 25.940 25.940 28.536 -2.596 RESID 139 (E): H 7.925 7.925 7.955 -0.030 RESID 140 (E): N 119.583 119.583 119.108 0.475 RESID 140 (E): HA 3.849 3.849 4.327 -0.478 RESID 140 (E): CA 56.082 56.082 58.458 -2.376 RESID 140 (E): CB 26.511 26.511 29.318 -2.807 RESID 140 (E): H 8.664 8.664 8.503 0.161 RESID 141 (F): N 123.810 123.810 120.739 3.071 RESID 141 (F): HA 3.721 3.721 4.207 -0.486 RESID 141 (F): CA 59.092 59.092 61.606 -2.514 RESID 141 (F): CB 37.705 37.705 39.207 -1.502 RESID 141 (F): H 8.395 8.395 8.056 0.339 RESID 142 (V): N 118.551 118.551 117.623 0.928 RESID 142 (V): HA 3.092 3.092 3.733 -0.641 RESID 142 (V): CA 64.182 64.182 66.716 -2.534 RESID 142 (V): CB 28.796 28.796 32.234 -3.438 RESID 142 (V): H 8.484 8.484 8.300 0.184 RESID 143 (Q): N 119.672 119.672 118.576 1.096 RESID 143 (Q): HA 3.838 3.838 4.022 -0.184 RESID 143 (Q): CA 56.273 56.273 58.023 -1.750 RESID 143 (Q): CB 24.912 24.912 28.212 -3.300 RESID 143 (Q): H 7.803 7.803 7.629 0.174 RESID 144 (M): N 116.710 116.710 118.494 -1.784 RESID 144 (M): HA 3.943 3.943 4.121 -0.178 RESID 144 (M): CA 55.387 55.387 58.086 -2.699 RESID 144 (M): CB 29.709 29.709 32.395 -2.686 RESID 144 (M): H 7.322 7.322 7.541 -0.219 RESID 145 (M): N 114.879 114.879 116.702 -1.823 RESID 145 (M): HA 4.062 4.062 4.390 -0.328 RESID 145 (M): CA 53.291 53.291 57.759 -4.468 RESID 145 (M): CB 29.253 29.253 32.729 -3.476 RESID 145 (M): H 7.467 7.467 7.600 -0.133 RESID 146 (T): N 108.698 108.698 113.524 -4.826 RESID 146 (T): HA 4.136 4.136 4.320 -0.184 RESID 146 (T): CA 59.201 59.201 61.189 -1.988 RESID 146 (T): CB 67.404 67.404 68.940 -1.536 RESID 146 (T): H 7.551 7.551 7.655 -0.104 RESID 147 (A): N 126.669 126.669 124.325 2.344 RESID 147 (A): HA 4.145 4.145 4.380 -0.235 RESID 147 (A): CA 50.073 50.073 51.828 -1.755 RESID 147 (A): CB 16.345 16.345 19.382 -3.037 RESID 147 (A): H 7.596 7.596 7.503 0.093 N HA C CA CB H RESID 3 (Q): -0.321 -0.197 ----- -2.602 ----- 0.320 RESID 4 (L): -2.938 0.042 ----- -3.080 -2.534 -1.089 RESID 5 (T): -0.992 -0.252 ----- -3.737 -2.099 0.303 RESID 6 (E): 0.442 -0.261 ----- -1.784 -2.929 0.006 RESID 7 (E): 0.597 -0.267 ----- -2.180 -3.159 0.113 RESID 8 (Q): 0.621 -0.355 ----- -1.730 -2.479 -0.221 RESID 9 (I): 0.758 -0.287 ----- -0.020 ----- -0.348 RESID 10 (A): 0.274 -0.203 ----- -2.436 -3.203 0.375 RESID 11 (E): -0.298 -0.307 ----- -1.955 -2.743 -0.291 RESID 12 (F): -3.935 0.148 ----- -1.073 -3.291 0.525 RESID 13 (K): 3.612 0.720 ----- -1.844 -5.587 1.742 RESID 14 (E): 1.922 -0.260 ----- -2.238 -3.471 0.256 RESID 15 (A): 1.494 -0.443 ----- -1.544 -3.454 0.088 RESID 16 (F): -0.013 -1.001 ----- -0.303 -2.766 0.232 RESID 17 (S): 0.789 -0.372 ----- -0.763 -2.283 0.187 RESID 18 (L): -0.739 -0.249 ----- -2.487 -4.108 -0.155 RESID 19 (F): -0.655 ----- ----- -2.029 ----- -0.473 RESID 20 (D): -2.901 -0.700 ----- -3.264 -3.752 -0.116 RESID 21 (K): 2.823 -0.361 ----- -1.975 -2.746 -0.948 RESID 22 (D): -4.971 -0.266 ----- -4.764 -4.735 -0.339 RESID 23 (G): 1.743 ----- ----- -1.376 ----- -0.814 RESID 24 (D): 0.374 -0.351 ----- -3.567 -4.556 0.012 RESID 25 (G): 1.827 ----- ----- -2.753 ----- 2.022 RESID 26 (T): -0.281 -0.431 ----- -3.812 -2.546 -0.916 RESID 27 (I): 1.690 0.133 ----- -1.798 -1.106 1.069 RESID 28 (T): -5.815 -0.349 ----- -5.726 -0.356 0.103 RESID 29 (T): -2.970 -0.333 ----- -2.383 -3.661 0.206 RESID 30 (K): 1.420 -0.207 ----- -1.866 -1.569 -0.962 RESID 31 (E): 2.584 -0.229 ----- -1.768 -2.694 0.088 RESID 32 (L): -0.938 -0.258 ----- -2.141 -2.320 0.833 RESID 33 (G): 1.279 ----- ----- -1.563 ----- 0.906 RESID 34 (T): -0.997 -0.165 ----- -2.777 -2.494 0.252 RESID 35 (V): 1.072 -0.327 ----- -1.081 -2.814 0.013 RESID 36 (M): 0.141 -0.473 ----- -0.581 -3.244 1.003 RESID 37 (R): -1.064 0.288 ----- -2.700 -3.319 0.593 RESID 38 (S): 3.947 ----- ----- ----- ----- 0.090 RESID 39 (L): -1.267 -0.308 ----- -3.744 -4.425 0.086 RESID 40 (G): 1.010 ----- ----- -2.164 ----- -0.014 RESID 41 (Q): -1.299 -0.303 ----- -3.291 -4.632 -0.569 RESID 42 (N): -4.800 -0.074 ----- -3.091 -3.224 -0.123 RESID 44 (T): -1.670 -0.238 ----- -2.853 -2.533 0.790 RESID 45 (E): -1.118 -0.206 ----- -2.329 -3.640 -0.147 RESID 46 (A): -1.087 -0.338 ----- -2.439 -3.032 -0.138 RESID 47 (E): 0.456 -0.324 ----- -2.462 -2.568 -0.894 RESID 48 (L): 0.196 -0.180 ----- -2.380 -2.545 0.289 RESID 49 (Q): 0.923 -0.082 ----- -2.296 -2.012 0.073 RESID 50 (D): -1.406 -0.277 ----- -1.951 -3.744 0.194 RESID 51 (M): 2.773 -0.255 ----- -1.501 -3.307 0.423 RESID 52 (I): -3.295 -0.324 ----- -2.359 -3.595 0.023 RESID 53 (N): 2.855 -0.205 ----- -2.579 -3.200 0.321 RESID 54 (E): -1.464 -0.361 ----- -2.525 -4.036 -0.161 RESID 55 (V): -0.073 -0.135 ----- -4.089 -2.221 -0.350 RESID 56 (D): -2.190 -0.196 ----- -4.068 -3.518 -0.303 RESID 57 (A): 2.898 -0.067 ----- -2.336 ----- -0.642 RESID 58 (D): -3.042 -0.207 ----- -4.915 -5.248 -0.015 RESID 59 (G): 0.500 ----- ----- -1.036 ----- -1.148 RESID 60 (N): 0.766 -0.425 ----- -2.818 -5.424 -0.560 RESID 61 (G): 3.283 ----- ----- -2.634 ----- 1.315 RESID 62 (T): -3.035 -0.235 ----- -3.320 -1.932 -0.293 RESID 63 (I): 0.009 0.405 ----- -2.228 -3.756 0.179 RESID 64 (D): 2.531 -0.051 ----- -3.796 -4.047 0.524 RESID 65 (F): 2.177 -0.828 ----- -0.782 ----- 0.409 RESID 67 (E): 3.420 -0.429 ----- -0.656 -2.068 -1.232 RESID 68 (F): 1.022 -0.640 ----- -3.175 -2.133 0.558 RESID 69 (L): 1.734 -0.152 ----- -2.215 -1.898 0.840 RESID 70 (T): -1.445 -0.165 ----- -2.921 -2.394 0.150 RESID 71 (M): -1.072 -0.259 ----- -2.562 -2.903 -0.252 RESID 72 (M): -1.808 -0.227 ----- -3.907 -4.757 0.284 RESID 73 (A): 1.203 -0.318 ----- -2.014 -3.172 0.714 RESID 74 (R): -2.658 -0.283 ----- -2.974 -5.379 -0.551 RESID 75 (K): 1.175 -0.490 ----- -3.067 -3.497 0.240 RESID 76 (M): -0.977 -0.219 ----- -1.522 -2.539 0.566 RESID 77 (K): -0.922 -0.167 ----- -3.107 -6.233 -0.150 RESID 78 (D): 3.408 -0.287 ----- -3.010 -3.102 0.366 RESID 79 (T): 1.891 0.080 ----- -3.138 -0.765 -0.010 RESID 80 (D): 1.588 -0.479 ----- -2.917 -3.426 -0.409 RESID 81 (S): 1.113 -0.485 ----- -2.002 -2.282 -0.544 RESID 82 (E): -0.295 -0.197 ----- -2.023 -2.789 -0.244 RESID 83 (E): 0.311 -0.305 ----- -2.948 -2.440 0.058 RESID 84 (E): -1.106 ----- ----- -3.812 1.065 0.708 RESID 85 (I): 0.045 -0.121 ----- -4.896 -2.179 0.297 RESID 86 (R): 1.048 -0.047 ----- -2.191 -2.512 0.337 RESID 87 (E): 0.138 -0.372 ----- -2.378 -3.311 0.245 RESID 88 (A): 0.335 -0.363 ----- -2.215 -4.103 0.748 RESID 89 (F): -0.340 -0.817 ----- -1.304 -3.247 -0.167 RESID 90 (R): -1.109 -0.298 ----- -1.957 -1.752 0.115 RESID 91 (V): -0.135 -0.592 ----- -2.242 -3.532 -0.098 RESID 92 (F): -5.615 -0.430 ----- -3.307 -0.958 -0.697 RESID 93 (D): -0.316 -0.288 ----- -3.227 -3.049 -0.310 RESID 94 (K): 1.389 -0.273 ----- -3.253 -3.025 -0.592 RESID 95 (D): -2.960 -0.150 ----- -4.556 -5.364 0.191 RESID 96 (G): -0.272 ----- ----- -2.104 ----- -0.943 RESID 97 (N): -0.582 0.066 ----- -3.790 -1.197 -0.257 RESID 98 (G): 8.720 ----- ----- -2.979 ----- 1.742 RESID 99 (Y): 0.008 -0.267 ----- -1.649 -1.203 0.305 RESID 100 (I): 7.076 0.100 ----- -1.955 -3.689 1.155 RESID 101 (S): -0.001 -0.000 ----- -4.958 -0.327 -0.072 RESID 102 (A): -3.545 -0.299 ----- -2.128 -3.480 0.107 RESID 103 (A): -1.159 -0.092 ----- -2.576 -2.876 -0.309 RESID 104 (E): 1.427 -0.283 ----- -2.667 -4.290 -0.347 RESID 105 (L): 3.362 -0.161 ----- -2.265 -2.748 0.761 RESID 106 (R): -0.273 -0.158 ----- -1.816 -2.768 0.413 RESID 107 (H): -0.828 -0.096 ----- -2.986 -2.784 0.114 RESID 108 (V): 0.230 -0.586 ----- -2.471 -2.715 -0.093 RESID 109 (M): -0.802 -0.272 ----- -3.475 -5.491 0.500 RESID 110 (T): 2.442 -0.590 ----- -0.594 -2.651 0.494 RESID 111 (N): 3.291 -0.296 ----- -2.241 -3.731 -0.294 RESID 112 (L): 1.387 -0.068 ----- -2.031 -2.800 0.472 RESID 113 (G): 1.569 ----- ----- -2.145 ----- 0.412 RESID 114 (E): 1.346 -0.255 ----- -3.362 -4.940 0.003 RESID 115 (K): -0.056 -0.579 ----- -2.824 -4.041 -0.208 RESID 116 (L): 0.054 -0.217 ----- -1.819 -4.329 -0.514 RESID 117 (T): 0.348 ----- ----- -2.942 -1.826 0.337 RESID 118 (D): -1.120 -0.412 ----- -2.146 -4.052 -0.050 RESID 119 (E): 0.778 -0.187 ----- -1.948 -2.958 -0.328 RESID 120 (E): 2.058 -0.297 ----- -1.955 -2.117 -0.242 RESID 121 (V): 0.545 -0.219 ----- -2.502 -3.073 0.566 RESID 122 (D): 0.442 -0.147 ----- -2.846 -3.400 0.032 RESID 123 (E): 1.327 -0.277 ----- -1.568 -3.440 0.413 RESID 124 (M): 2.387 -0.587 ----- -1.817 -4.094 -0.118 RESID 125 (I): -1.854 -0.458 ----- -3.535 -3.774 0.035 RESID 126 (R): -1.610 -0.671 ----- -1.937 -2.302 0.264 RESID 127 (E): -0.926 -0.475 ----- -1.557 -2.704 -0.812 RESID 128 (A): -2.625 -0.598 ----- -3.282 -1.833 -0.559 RESID 129 (D): -3.397 0.027 ----- -2.573 -0.552 -1.156 RESID 130 (I): 7.509 -0.208 ----- -2.837 -2.179 0.460 RESID 131 (D): -2.118 -0.291 ----- -2.227 -2.762 0.157 RESID 132 (G): 0.150 ----- ----- -1.528 ----- -0.753 RESID 133 (D): 1.014 -0.308 ----- -3.047 ----- 0.158 RESID 134 (G): 5.456 ----- ----- -2.113 ----- 1.472 RESID 135 (Q): -1.775 -0.615 ----- -3.384 -3.508 0.142 RESID 136 (V): 5.053 0.664 ----- -2.198 -2.357 0.179 RESID 137 (N): 6.597 -0.016 ----- -4.154 -5.949 0.701 RESID 138 (Y): -2.109 0.234 ----- -1.505 -1.742 -0.712 RESID 139 (E): -0.752 -0.196 ----- -1.934 -2.596 -0.030 RESID 140 (E): 0.475 -0.478 ----- -2.376 -2.807 0.161 RESID 141 (F): 3.071 -0.486 ----- -2.514 -1.502 0.339 RESID 142 (V): 0.928 -0.641 ----- -2.534 -3.438 0.184 RESID 143 (Q): 1.096 -0.184 ----- -1.750 -3.300 0.174 RESID 144 (M): -1.784 -0.178 ----- -2.699 -2.686 -0.219 RESID 145 (M): -1.823 -0.328 ----- -4.468 -3.476 -0.133 RESID 146 (T): -4.826 -0.184 ----- -1.988 -1.536 -0.104 RESID 147 (A): 2.344 -0.235 ----- -1.755 -3.037 0.093 DATA CS_STAT_INFO N RMS: 2.390 ppm Count: 144 Average Difference: -0.221 +/- 2.388 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 151 Average Difference: 0.207 +/- 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: 2.683 ppm Count: 143 Average Difference: 2.506 +/- 0.961 ppm DATA CS_STAT_INFO CB RMS: 3.244 ppm Count: 126 Average Difference: 3.024 +/- 1.179 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 144 Average Difference: -0.063 +/- 0.564 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.442 120.442 121.157 -0.715 RESID 2 (D): HA 4.453 4.453 4.862 -0.409 RESID 2 (D): CA 51.929 51.929 54.184 -2.255 RESID 2 (D): CB 38.505 38.505 42.639 -4.133 RESID 2 (D): H 8.521 8.521 8.518 0.003 RESID 3 (Q): N 119.769 119.769 120.186 -0.417 RESID 3 (Q): HA 4.218 4.218 4.574 -0.355 RESID 3 (Q): CA 52.686 52.686 55.461 -2.775 RESID 3 (Q): H 8.199 8.199 8.424 -0.225 RESID 4 (L): N 120.939 120.939 123.801 -2.862 RESID 4 (L): HA 4.483 4.483 4.629 -0.146 RESID 4 (L): CA 51.584 51.584 54.590 -3.006 RESID 4 (L): CB 40.561 40.561 43.106 -2.546 RESID 4 (L): H 7.510 7.510 8.439 -0.929 RESID 5 (T): N 112.777 112.777 114.094 -1.317 RESID 5 (T): HA 4.253 4.253 4.460 -0.207 RESID 5 (T): CA 57.873 57.873 61.890 -4.017 RESID 5 (T): CB 68.203 68.203 69.136 -0.933 RESID 5 (T): H 8.576 8.576 8.302 0.274 RESID 6 (E): N 120.254 120.254 120.318 -0.064 RESID 6 (E): HA 3.794 3.794 4.092 -0.298 RESID 6 (E): CA 57.645 57.645 59.418 -1.773 RESID 6 (E): CB 26.286 26.286 29.087 -2.801 RESID 6 (E): H 8.874 8.874 8.833 0.041 RESID 7 (E): N 119.637 119.637 119.295 0.342 RESID 7 (E): HA 3.896 3.896 4.182 -0.286 RESID 7 (E): CA 57.176 57.176 58.931 -1.755 RESID 7 (E): CB 26.054 26.054 29.330 -3.276 RESID 7 (E): H 8.536 8.536 8.314 0.222 RESID 8 (Q): N 120.086 120.086 118.552 1.534 RESID 8 (Q): HA 3.838 3.838 4.430 -0.592 RESID 8 (Q): CA 56.411 56.411 57.761 -1.350 RESID 8 (Q): CB 26.625 26.625 29.103 -2.478 RESID 8 (Q): H 7.499 7.499 7.802 -0.303 RESID 9 (I): N 120.295 120.295 119.666 0.629 RESID 9 (I): HA 3.667 3.667 3.902 -0.235 RESID 9 (I): CA 64.046 64.046 64.578 -0.532 RESID 9 (I): H 8.405 8.405 8.718 -0.313 RESID 10 (A): N 121.503 121.503 121.401 0.102 RESID 10 (A): HA 3.911 3.911 4.130 -0.219 RESID 10 (A): CA 52.657 52.657 55.161 -2.504 RESID 10 (A): CB 14.975 14.975 18.149 -3.174 RESID 10 (A): H 7.949 7.949 7.544 0.405 RESID 11 (E): N 118.352 118.352 118.428 -0.076 RESID 11 (E): HA 3.838 3.838 4.121 -0.283 RESID 11 (E): CA 56.673 56.673 58.745 -2.072 RESID 11 (E): CB 26.968 26.968 29.501 -2.533 RESID 11 (E): H 7.700 7.700 7.913 -0.213 RESID 12 (F): N 117.277 117.277 120.237 -2.960 RESID 12 (F): HA 4.477 4.477 4.253 0.224 RESID 12 (F): CA 59.655 59.655 61.778 -2.123 RESID 12 (F): CB 35.535 35.535 39.246 -3.711 RESID 12 (F): H 8.211 8.211 7.450 0.761 RESID 13 (K): N 122.928 122.928 119.048 3.880 RESID 13 (K): HA 3.925 3.925 3.956 -0.031 RESID 13 (K): CA 57.154 57.154 59.427 -2.273 RESID 13 (K): CB 26.169 26.169 32.193 -6.024 RESID 13 (K): H 8.925 8.925 7.736 1.189 RESID 14 (E): N 119.706 119.706 117.787 1.919 RESID 14 (E): HA 3.858 3.858 4.189 -0.331 RESID 14 (E): CA 56.336 56.336 58.675 -2.339 RESID 14 (E): CB 26.283 26.283 29.840 -3.558 RESID 14 (E): H 7.824 7.824 7.791 0.033 RESID 15 (A): N 123.880 123.880 122.655 1.225 RESID 15 (A): HA 3.867 3.867 4.244 -0.377 RESID 15 (A): CA 52.835 52.835 54.285 -1.450 RESID 15 (A): CB 15.203 15.203 18.340 -3.137 RESID 15 (A): H 8.124 8.124 7.976 0.148 RESID 16 (F): N 118.972 118.972 117.934 1.038 RESID 16 (F): HA 3.132 3.132 4.227 -1.095 RESID 16 (F): CA 58.983 58.983 59.685 -0.702 RESID 16 (F): CB 36.449 36.449 39.437 -2.988 RESID 16 (F): H 8.446 8.446 8.152 0.294 RESID 17 (S): N 114.737 114.737 114.303 0.434 RESID 17 (S): HA 3.902 3.902 4.476 -0.574 RESID 17 (S): CA 58.999 58.999 60.327 -1.328 RESID 17 (S): CB 60.436 60.436 62.908 -2.472 RESID 17 (S): H 7.874 7.874 7.606 0.268 RESID 18 (L): N 120.225 120.225 119.601 0.624 RESID 18 (L): HA 3.785 3.785 4.084 -0.299 RESID 18 (L): CA 54.729 54.729 56.910 -2.181 RESID 18 (L): CB 38.162 38.162 41.280 -3.118 RESID 18 (L): H 7.183 7.183 7.469 -0.286 RESID 19 (F): N 112.357 112.357 113.092 -0.735 RESID 19 (F): CA 56.424 56.424 59.229 -2.805 RESID 19 (F): H 6.977 6.977 7.716 -0.739 RESID 20 (D): N 117.274 117.274 119.238 -1.964 RESID 20 (D): HA 4.432 4.432 5.107 -0.675 RESID 20 (D): CA 49.512 49.512 52.740 -3.228 RESID 20 (D): CB 36.677 36.677 40.794 -4.117 RESID 20 (D): H 7.446 7.446 7.701 -0.255 RESID 21 (K): N 124.296 124.296 122.257 2.039 RESID 21 (K): HA 3.838 3.838 4.236 -0.398 RESID 21 (K): CA 55.679 55.679 57.192 -1.513 RESID 21 (K): CB 29.595 29.595 32.148 -2.553 RESID 21 (K): H 7.520 7.520 8.822 -1.302 RESID 22 (D): N 113.761 113.761 117.945 -4.184 RESID 22 (D): HA 4.434 4.434 4.709 -0.275 RESID 22 (D): CA 50.061 50.061 54.725 -4.665 RESID 22 (D): CB 36.563 36.563 41.384 -4.821 RESID 22 (D): H 7.819 7.819 8.126 -0.307 RESID 23 (G): N 108.838 108.838 106.868 1.970 RESID 23 (G): CA 44.305 44.305 45.976 -1.671 RESID 23 (G): H 7.497 7.497 7.999 -0.502 RESID 24 (D): N 120.790 120.790 120.090 0.700 RESID 24 (D): HA 4.350 4.350 4.739 -0.389 RESID 24 (D): CA 50.853 50.853 54.467 -3.614 RESID 24 (D): CB 37.363 37.363 42.109 -4.746 RESID 24 (D): H 8.312 8.312 8.641 -0.329 RESID 25 (G): N 112.499 112.499 110.293 2.206 RESID 25 (G): CA 42.420 42.420 45.325 -2.905 RESID 25 (G): H 10.352 10.352 8.955 1.397 RESID 26 (T): N 111.781 111.781 111.105 0.676 RESID 26 (T): HA 5.316 5.316 5.956 -0.640 RESID 26 (T): CA 56.878 56.878 60.582 -3.704 RESID 26 (T): CB 70.031 70.031 72.804 -2.773 RESID 26 (T): H 8.018 8.018 8.073 -0.055 RESID 27 (I): N 126.162 126.162 123.678 2.484 RESID 27 (I): HA 4.658 4.658 4.559 0.099 RESID 27 (I): CA 58.477 58.477 59.966 -1.489 RESID 27 (I): CB 37.572 37.572 39.057 -1.485 RESID 27 (I): H 9.769 9.769 8.592 1.177 RESID 28 (T): N 116.311 116.311 118.777 -2.466 RESID 28 (T): HA 4.669 4.669 5.062 -0.393 RESID 28 (T): CA 56.878 56.878 61.618 -4.740 RESID 28 (T): CB 69.688 69.688 70.314 -0.626 RESID 28 (T): H 8.302 8.302 8.141 0.161 RESID 29 (T): N 112.465 112.465 114.106 -1.641 RESID 29 (T): HA 3.633 3.633 4.034 -0.401 RESID 29 (T): CA 63.820 63.820 66.063 -2.243 RESID 29 (T): CB 65.160 65.160 68.521 -3.361 RESID 29 (T): H 9.078 9.078 8.602 0.476 RESID 30 (K): N 120.792 120.792 120.666 0.126 RESID 30 (K): HA 3.955 3.955 4.169 -0.214 RESID 30 (K): CA 56.569 56.569 58.664 -2.095 RESID 30 (K): CB 29.595 29.595 31.054 -1.459 RESID 30 (K): H 7.467 7.467 8.470 -1.003 RESID 31 (E): N 121.359 121.359 120.562 0.797 RESID 31 (E): HA 3.906 3.906 4.161 -0.255 RESID 31 (E): CA 56.677 56.677 58.789 -2.112 RESID 31 (E): CB 27.082 27.082 29.775 -2.693 RESID 31 (E): H 7.574 7.574 7.576 -0.002 RESID 32 (L): N 120.087 120.087 121.046 -0.959 RESID 32 (L): HA 4.057 4.057 4.283 -0.226 RESID 32 (L): CA 55.572 55.572 57.713 -2.141 RESID 32 (L): CB 39.852 39.852 42.154 -2.302 RESID 32 (L): H 8.712 8.712 8.148 0.564 RESID 33 (G): N 105.634 105.634 104.959 0.675 RESID 33 (G): CA 45.637 45.637 47.325 -1.688 RESID 33 (G): H 8.696 8.696 7.849 0.847 RESID 34 (T): N 117.265 117.265 118.596 -1.331 RESID 34 (T): HA 3.810 3.810 3.958 -0.148 RESID 34 (T): CA 64.259 64.259 67.190 -2.931 RESID 34 (T): CB 66.033 66.033 68.542 -2.509 RESID 34 (T): H 7.785 7.785 7.631 0.154 RESID 35 (V): N 121.498 121.498 120.179 1.319 RESID 35 (V): HA 3.401 3.401 3.780 -0.379 RESID 35 (V): CA 64.308 64.308 65.452 -1.144 RESID 35 (V): CB 28.796 28.796 31.558 -2.761 RESID 35 (V): H 7.268 7.268 7.346 -0.078 RESID 36 (M): N 117.302 117.302 118.638 -1.336 RESID 36 (M): HA 3.842 3.842 4.213 -0.371 RESID 36 (M): CA 56.606 56.606 58.400 -1.794 RESID 36 (M): CB 28.453 28.453 32.495 -4.042 RESID 36 (M): H 8.487 8.487 7.698 0.789 RESID 37 (R): N 118.262 118.262 118.299 -0.037 RESID 37 (R): HA 4.657 4.657 4.390 0.267 RESID 37 (R): CA 56.480 56.480 58.681 -2.201 RESID 37 (R): CB 26.740 26.740 30.372 -3.632 RESID 37 (R): H 8.330 8.330 8.055 0.275 RESID 38 (S): N 117.873 117.873 113.951 3.922 RESID 38 (S): H 7.815 7.815 7.735 0.080 RESID 39 (L): N 117.970 117.970 118.463 -0.493 RESID 39 (L): HA 4.072 4.072 4.309 -0.237 RESID 39 (L): CA 51.438 51.438 55.263 -3.825 RESID 39 (L): CB 38.162 38.162 42.237 -4.075 RESID 39 (L): H 7.326 7.326 7.312 0.014 RESID 40 (G): N 106.755 106.755 105.258 1.497 RESID 40 (G): CA 42.664 42.664 44.644 -1.980 RESID 40 (G): H 7.636 7.636 7.577 0.059 RESID 41 (Q): N 118.316 118.316 119.850 -1.534 RESID 41 (Q): HA 4.285 4.285 4.538 -0.253 RESID 41 (Q): CA 50.853 50.853 54.507 -3.654 RESID 41 (Q): CB 27.311 27.311 31.725 -4.414 RESID 41 (Q): H 7.827 7.827 7.771 0.056 RESID 42 (N): N 115.866 115.866 123.257 -7.391 RESID 42 (N): HA 5.013 5.013 5.064 -0.051 RESID 42 (N): CA 48.562 48.562 51.520 -2.958 RESID 42 (N): CB 36.318 36.318 38.894 -2.576 RESID 42 (N): H 8.557 8.557 8.643 -0.086 RESID 44 (T): N 113.035 113.035 110.464 2.571 RESID 44 (T): HA 4.296 4.296 4.516 -0.220 RESID 44 (T): CA 57.922 57.922 59.471 -1.549 RESID 44 (T): CB 68.317 68.317 70.910 -2.593 RESID 44 (T): H 8.694 8.694 7.966 0.728 RESID 45 (E): N 120.283 120.283 120.249 0.034 RESID 45 (E): HA 3.896 3.896 3.997 -0.101 RESID 45 (E): CA 57.356 57.356 59.792 -2.436 RESID 45 (E): CB 25.716 25.716 29.142 -3.426 RESID 45 (E): H 8.687 8.687 8.840 -0.153 RESID 46 (A): N 120.685 120.685 120.775 -0.090 RESID 46 (A): HA 3.870 3.870 4.229 -0.359 RESID 46 (A): CA 52.316 52.316 54.478 -2.162 RESID 46 (A): CB 15.089 15.089 18.028 -2.939 RESID 46 (A): H 8.153 8.153 8.235 -0.082 RESID 47 (E): N 118.546 118.546 117.920 0.626 RESID 47 (E): HA 3.859 3.859 4.154 -0.295 RESID 47 (E): CA 56.508 56.508 58.291 -1.783 RESID 47 (E): CB 26.740 26.740 29.589 -2.849 RESID 47 (E): H 7.554 7.554 7.563 -0.009 RESID 48 (L): N 120.085 120.085 120.787 -0.702 RESID 48 (L): HA 3.940 3.940 4.108 -0.168 RESID 48 (L): CA 55.368 55.368 58.296 -2.928 RESID 48 (L): CB 39.419 39.419 42.173 -2.754 RESID 48 (L): H 8.247 8.247 7.593 0.654 RESID 49 (Q): N 118.119 118.119 116.810 1.309 RESID 49 (Q): HA 3.913 3.913 4.017 -0.104 RESID 49 (Q): CA 56.703 56.703 58.514 -1.811 RESID 49 (Q): CB 26.397 26.397 28.411 -2.014 RESID 49 (Q): H 7.891 7.891 7.821 0.070 RESID 50 (D): N 119.263 119.263 121.196 -1.933 RESID 50 (D): HA 4.179 4.179 4.454 -0.275 RESID 50 (D): CA 54.876 54.876 57.001 -2.125 RESID 50 (D): CB 37.248 37.248 40.896 -3.648 RESID 50 (D): H 7.803 7.803 7.670 0.133 RESID 51 (M): N 120.178 120.178 116.816 3.362 RESID 51 (M): HA 3.966 3.966 4.510 -0.544 RESID 51 (M): CA 57.074 57.074 57.270 -0.195 RESID 51 (M): CB 29.975 29.975 32.812 -2.837 RESID 51 (M): H 7.831 7.831 7.462 0.369 RESID 52 (I): N 116.856 116.856 120.630 -3.774 RESID 52 (I): HA 3.348 3.348 3.684 -0.336 RESID 52 (I): CA 61.675 61.675 64.504 -2.829 RESID 52 (I): CB 33.822 33.822 37.627 -3.805 RESID 52 (I): H 7.703 7.703 7.558 0.145 RESID 53 (N): N 117.417 117.417 115.019 2.398 RESID 53 (N): HA 4.253 4.253 4.497 -0.244 RESID 53 (N): CA 53.041 53.041 55.622 -2.581 RESID 53 (N): CB 35.078 35.078 38.331 -3.253 RESID 53 (N): H 8.187 8.187 7.872 0.315 RESID 54 (E): N 116.996 116.996 118.564 -1.568 RESID 54 (E): HA 3.859 3.859 4.175 -0.316 RESID 54 (E): CA 55.874 55.874 58.237 -2.363 RESID 54 (E): CB 26.397 26.397 30.140 -3.743 RESID 54 (E): H 7.391 7.391 7.477 -0.086 RESID 55 (V): N 114.596 114.596 117.276 -2.680 RESID 55 (V): HA 3.987 3.987 4.063 -0.076 RESID 55 (V): CA 58.945 58.945 63.005 -4.060 RESID 55 (V): CB 30.738 30.738 33.208 -2.470 RESID 55 (V): H 7.151 7.151 7.464 -0.313 RESID 56 (D): N 119.670 119.670 121.652 -1.982 RESID 56 (D): HA 4.317 4.317 4.414 -0.097 RESID 56 (D): CA 51.356 51.356 55.450 -4.094 RESID 56 (D): CB 37.591 37.591 41.205 -3.614 RESID 56 (D): H 7.913 7.913 8.187 -0.274 RESID 57 (A): N 131.491 131.491 129.482 2.009 RESID 57 (A): HA 4.101 4.101 4.191 -0.090 RESID 57 (A): CA 51.183 51.183 53.728 -2.545 RESID 57 (A): H 8.126 8.126 8.641 -0.515 RESID 58 (D): N 114.255 114.255 117.213 -2.958 RESID 58 (D): HA 4.434 4.434 4.648 -0.214 RESID 58 (D): CA 49.960 49.960 54.918 -4.958 RESID 58 (D): CB 36.563 36.563 41.832 -5.269 RESID 58 (D): H 8.130 8.130 8.125 0.005 RESID 59 (G): N 108.987 108.987 108.253 0.734 RESID 59 (G): CA 44.296 44.296 45.292 -0.996 RESID 59 (G): H 7.504 7.504 8.289 -0.785 RESID 60 (N): N 118.770 118.770 119.874 -1.104 RESID 60 (N): HA 4.429 4.429 4.785 -0.356 RESID 60 (N): CA 49.859 49.859 52.575 -2.716 RESID 60 (N): CB 34.507 34.507 40.240 -5.733 RESID 60 (N): H 8.095 8.095 8.758 -0.663 RESID 61 (G): N 112.773 112.773 109.241 3.532 RESID 61 (G): CA 42.712 42.712 45.513 -2.801 RESID 61 (G): H 10.280 10.280 8.596 1.684 RESID 62 (T): N 108.117 108.117 110.955 -2.838 RESID 62 (T): HA 4.672 4.672 5.074 -0.402 RESID 62 (T): CA 56.878 56.878 60.182 -3.304 RESID 62 (T): CB 69.688 69.688 71.648 -1.960 RESID 62 (T): H 7.475 7.475 7.719 -0.244 RESID 63 (I): N 122.642 122.642 123.143 -0.501 RESID 63 (I): HA 4.796 4.796 4.385 0.411 RESID 63 (I): CA 57.812 57.812 60.124 -2.312 RESID 63 (I): CB 37.363 37.363 41.678 -4.316 RESID 63 (I): H 8.449 8.449 8.303 0.146 RESID 64 (D): N 128.633 128.633 125.755 2.878 RESID 64 (D): HA 5.316 5.316 5.464 -0.148 RESID 64 (D): CA 49.280 49.280 53.053 -3.773 RESID 64 (D): CB 39.761 39.761 43.979 -4.218 RESID 64 (D): H 9.011 9.011 8.538 0.473 RESID 65 (F): N 118.892 118.892 116.901 1.991 RESID 65 (F): HA 3.767 3.767 4.374 -0.607 RESID 65 (F): CA 60.213 60.213 60.929 -0.716 RESID 65 (F): H 8.766 8.766 8.263 0.503 RESID 67 (E): N 118.675 118.675 116.226 2.449 RESID 67 (E): HA 3.837 3.837 4.282 -0.445 RESID 67 (E): CA 56.605 56.605 57.479 -0.874 RESID 67 (E): CB 26.397 26.397 28.618 -2.221 RESID 67 (E): H 7.487 7.487 8.712 -1.225 RESID 68 (F): N 123.182 123.182 120.763 2.419 RESID 68 (F): HA 3.668 3.668 4.302 -0.634 RESID 68 (F): CA 58.429 58.429 61.719 -3.290 RESID 68 (F): CB 37.591 37.591 39.608 -2.017 RESID 68 (F): H 8.066 8.066 7.493 0.573 RESID 69 (L): N 119.530 119.530 117.705 1.825 RESID 69 (L): HA 3.955 3.955 3.955 -0.000 RESID 69 (L): CA 54.774 54.774 57.065 -2.291 RESID 69 (L): CB 39.419 39.419 41.474 -2.055 RESID 69 (L): H 8.672 8.672 8.102 0.570 RESID 70 (T): N 113.765 113.765 115.354 -1.589 RESID 70 (T): HA 3.806 3.806 3.915 -0.109 RESID 70 (T): CA 63.861 63.861 66.769 -2.908 RESID 70 (T): CB 66.147 66.147 68.523 -2.376 RESID 70 (T): H 7.909 7.909 7.675 0.234 RESID 71 (M): N 119.518 119.518 119.190 0.328 RESID 71 (M): HA 3.881 3.881 4.223 -0.342 RESID 71 (M): CA 56.106 56.106 58.379 -2.273 RESID 71 (M): CB 29.595 29.595 32.816 -3.221 RESID 71 (M): H 7.120 7.120 7.414 -0.294 RESID 72 (M): N 116.280 116.280 119.411 -3.131 RESID 72 (M): HA 3.817 3.817 4.221 -0.404 RESID 72 (M): CA 55.111 55.111 57.718 -2.607 RESID 72 (M): CB 27.892 27.892 32.725 -4.833 RESID 72 (M): H 7.737 7.737 7.554 0.183 RESID 73 (A): N 119.984 119.984 119.520 0.464 RESID 73 (A): HA 3.838 3.838 4.171 -0.333 RESID 73 (A): CA 51.812 51.812 53.776 -1.964 RESID 73 (A): CB 15.203 15.203 18.160 -2.957 RESID 73 (A): H 8.322 8.322 7.622 0.700 RESID 74 (R): N 116.354 116.354 119.429 -3.075 RESID 74 (R): HA 3.838 3.838 4.172 -0.334 RESID 74 (R): CA 55.957 55.957 58.861 -2.904 RESID 74 (R): CB 25.255 25.255 30.496 -5.241 RESID 74 (R): H 7.264 7.264 7.686 -0.422 RESID 75 (K): N 120.084 120.084 119.118 0.966 RESID 75 (K): HA 3.948 3.948 4.639 -0.691 RESID 75 (K): CA 54.859 54.859 57.184 -2.325 RESID 75 (K): CB 28.681 28.681 31.866 -3.185 RESID 75 (K): H 7.756 7.756 7.749 0.007 RESID 76 (M): N 117.139 117.139 117.258 -0.119 RESID 76 (M): HA 4.168 4.168 4.311 -0.143 RESID 76 (M): CA 54.704 54.704 57.436 -2.732 RESID 76 (M): CB 30.052 30.052 32.985 -2.933 RESID 76 (M): H 7.985 7.985 7.628 0.357 RESID 77 (K): N 116.614 116.614 115.623 0.991 RESID 77 (K): HA 4.221 4.221 4.469 -0.248 RESID 77 (K): CA 53.184 53.184 56.319 -3.135 RESID 77 (K): CB 26.283 26.283 32.176 -5.893 RESID 77 (K): H 7.275 7.275 7.449 -0.174 RESID 78 (D): N 123.187 123.187 121.329 1.858 RESID 78 (D): HA 4.451 4.451 4.699 -0.248 RESID 78 (D): CA 51.732 51.732 54.881 -3.149 RESID 78 (D): CB 38.391 38.391 41.151 -2.760 RESID 78 (D): H 8.181 8.181 7.745 0.436 RESID 79 (T): N 114.325 114.325 110.967 3.358 RESID 79 (T): HA 4.034 4.034 3.899 0.135 RESID 79 (T): CA 61.322 61.322 64.600 -3.278 RESID 79 (T): CB 66.147 66.147 67.162 -1.015 RESID 79 (T): H 8.377 8.377 8.346 0.031 RESID 80 (D): N 120.844 120.844 119.617 1.227 RESID 80 (D): HA 4.305 4.305 4.803 -0.498 RESID 80 (D): CA 51.672 51.672 54.612 -2.940 RESID 80 (D): CB 37.591 37.591 40.880 -3.289 RESID 80 (D): H 8.223 8.223 8.551 -0.328 RESID 81 (S): N 115.729 115.729 114.582 1.147 RESID 81 (S): HA 3.911 3.911 4.440 -0.529 RESID 81 (S): CA 57.939 57.939 60.279 -2.340 RESID 81 (S): CB 60.664 60.664 62.959 -2.295 RESID 81 (S): H 7.785 7.785 8.368 -0.583 RESID 82 (E): N 121.960 121.960 122.641 -0.681 RESID 82 (E): HA 3.896 3.896 4.040 -0.143 RESID 82 (E): CA 56.829 56.829 59.174 -2.345 RESID 82 (E): CB 26.625 26.625 29.480 -2.855 RESID 82 (E): H 8.208 8.208 8.607 -0.399 RESID 83 (E): N 118.040 118.040 117.765 0.275 RESID 83 (E): HA 3.838 3.838 4.137 -0.299 RESID 83 (E): CA 55.945 55.945 58.899 -2.954 RESID 83 (E): CB 26.832 26.832 29.258 -2.426 RESID 83 (E): H 7.898 7.898 7.829 0.069 RESID 84 (E): N 118.825 118.825 119.979 -1.154 RESID 84 (E): CA 54.758 54.758 58.457 -3.699 RESID 84 (E): CB 30.852 30.852 30.043 0.809 RESID 84 (E): H 8.154 8.154 7.407 0.747 RESID 85 (I): N 119.310 119.310 119.438 -0.128 RESID 85 (I): HA 3.767 3.767 3.894 -0.127 RESID 85 (I): CA 59.858 59.858 64.921 -5.063 RESID 85 (I): CB 35.649 35.649 37.892 -2.243 RESID 85 (I): H 7.793 7.793 7.538 0.255 RESID 86 (R): N 120.640 120.640 119.733 0.907 RESID 86 (R): HA 3.925 3.925 3.929 -0.004 RESID 86 (R): CA 57.265 57.265 59.638 -2.373 RESID 86 (R): CB 26.854 26.854 29.348 -2.494 RESID 86 (R): H 8.177 8.177 7.901 0.276 RESID 87 (E): N 119.448 119.448 119.611 -0.163 RESID 87 (E): HA 3.852 3.852 4.182 -0.330 RESID 87 (E): CA 56.643 56.643 58.888 -2.245 RESID 87 (E): CB 26.054 26.054 29.305 -3.251 RESID 87 (E): H 7.828 7.828 7.663 0.165 RESID 88 (A): N 122.592 122.592 122.468 0.124 RESID 88 (A): HA 4.028 4.028 4.367 -0.339 RESID 88 (A): CA 52.596 52.596 54.807 -2.211 RESID 88 (A): CB 14.632 14.632 18.785 -4.153 RESID 88 (A): H 8.283 8.283 7.490 0.793 RESID 89 (F): N 119.245 119.245 119.313 -0.068 RESID 89 (F): HA 3.114 3.114 3.948 -0.834 RESID 89 (F): CA 59.545 59.545 61.566 -2.021 RESID 89 (F): CB 36.335 36.335 39.593 -3.258 RESID 89 (F): H 8.423 8.423 8.739 -0.316 RESID 90 (R): N 117.455 117.455 119.120 -1.665 RESID 90 (R): HA 3.849 3.849 4.194 -0.345 RESID 90 (R): CA 56.313 56.313 59.141 -2.828 RESID 90 (R): CB 27.197 27.197 29.685 -2.488 RESID 90 (R): H 7.840 7.840 7.812 0.028 RESID 91 (V): N 118.698 118.698 118.488 0.210 RESID 91 (V): HA 3.252 3.252 3.777 -0.525 RESID 91 (V): CA 63.333 63.333 64.771 -1.438 RESID 91 (V): CB 28.110 28.110 31.759 -3.649 RESID 91 (V): H 7.262 7.262 7.302 -0.040 RESID 92 (F): N 112.495 112.495 117.786 -5.291 RESID 92 (F): HA 3.934 3.934 4.346 -0.412 RESID 92 (F): CA 57.181 57.181 60.476 -3.295 RESID 92 (F): CB 39.419 39.419 40.058 -0.639 RESID 92 (F): H 6.693 6.693 7.473 -0.780 RESID 93 (D): N 117.214 117.214 118.464 -1.250 RESID 93 (D): HA 4.434 4.434 4.626 -0.192 RESID 93 (D): CA 49.781 49.781 53.130 -3.349 RESID 93 (D): CB 36.449 36.449 39.287 -2.838 RESID 93 (D): H 7.954 7.954 8.000 -0.046 RESID 94 (K): N 125.565 125.565 121.488 4.077 RESID 94 (K): HA 3.779 3.779 4.079 -0.300 RESID 94 (K): CA 55.679 55.679 58.060 -2.381 RESID 94 (K): CB 29.595 29.595 32.608 -3.013 RESID 94 (K): H 7.671 7.671 7.860 -0.189 RESID 95 (D): N 114.041 114.041 116.745 -2.704 RESID 95 (D): HA 4.408 4.408 4.778 -0.370 RESID 95 (D): CA 50.213 50.213 53.102 -2.889 RESID 95 (D): CB 36.563 36.563 41.357 -4.794 RESID 95 (D): H 7.944 7.944 7.993 -0.049 RESID 96 (G): N 108.849 108.849 108.275 0.574 RESID 96 (G): CA 44.199 44.199 45.979 -1.780 RESID 96 (G): H 7.529 7.529 7.737 -0.208 RESID 97 (N): N 119.410 119.410 119.082 0.328 RESID 97 (N): HA 4.424 4.424 4.622 -0.198 RESID 97 (N): CA 49.683 49.683 53.555 -3.872 RESID 97 (N): CB 36.563 36.563 38.705 -2.142 RESID 97 (N): H 8.234 8.234 8.326 -0.092 RESID 98 (G): N 112.073 112.073 105.714 6.359 RESID 98 (G): CA 42.176 42.176 45.270 -3.094 RESID 98 (G): H 10.298 10.298 8.455 1.843 RESID 99 (Y): N 116.011 116.011 116.733 -0.722 RESID 99 (Y): HA 4.818 4.818 5.033 -0.215 RESID 99 (Y): CA 53.681 53.681 55.434 -1.753 RESID 99 (Y): CB 39.875 39.875 40.182 -0.307 RESID 99 (Y): H 7.497 7.497 7.227 0.270 RESID 100 (I): N 126.793 126.793 121.524 5.269 RESID 100 (I): HA 4.423 4.423 4.213 0.210 RESID 100 (I): CA 58.629 58.629 60.837 -2.208 RESID 100 (I): CB 35.748 35.748 38.509 -2.761 RESID 100 (I): H 9.833 9.833 7.715 2.118 RESID 101 (S): N 123.825 123.825 124.054 -0.229 RESID 101 (S): HA 4.657 4.657 4.957 -0.300 RESID 101 (S): CA 53.060 53.060 58.233 -5.173 RESID 101 (S): CB 64.091 64.091 64.477 -0.386 RESID 101 (S): H 8.870 8.870 8.754 0.116 RESID 102 (A): N 122.909 122.909 126.728 -3.819 RESID 102 (A): HA 3.764 3.764 4.055 -0.291 RESID 102 (A): CA 53.050 53.050 55.419 -2.369 RESID 102 (A): CB 14.975 14.975 18.442 -3.467 RESID 102 (A): H 9.209 9.209 8.421 0.788 RESID 103 (A): N 118.692 118.692 120.578 -1.886 RESID 103 (A): HA 3.874 3.874 4.054 -0.180 RESID 103 (A): CA 52.485 52.485 55.126 -2.641 RESID 103 (A): CB 15.203 15.203 18.323 -3.120 RESID 103 (A): H 8.146 8.146 8.410 -0.264 RESID 104 (E): N 120.098 120.098 118.803 1.295 RESID 104 (E): HA 3.863 3.863 4.283 -0.420 RESID 104 (E): CA 56.575 56.575 59.179 -2.604 RESID 104 (E): CB 25.369 25.369 29.838 -4.470 RESID 104 (E): H 7.832 7.832 7.984 -0.152 RESID 105 (L): N 121.466 121.466 118.323 3.143 RESID 105 (L): HA 4.116 4.116 4.426 -0.310 RESID 105 (L): CA 55.696 55.696 58.195 -2.499 RESID 105 (L): CB 38.962 38.962 41.703 -2.741 RESID 105 (L): H 8.300 8.300 7.697 0.603 RESID 106 (R): N 118.978 118.978 119.617 -0.639 RESID 106 (R): HA 3.852 3.852 3.939 -0.087 RESID 106 (R): CA 57.434 57.434 60.095 -2.661 RESID 106 (R): CB 27.084 27.084 30.064 -2.980 RESID 106 (R): H 8.882 8.882 8.376 0.506 RESID 107 (H): N 118.543 118.543 118.835 -0.292 RESID 107 (H): HA 4.200 4.200 4.302 -0.102 RESID 107 (H): CA 56.825 56.825 59.853 -3.028 RESID 107 (H): CB 26.740 26.740 29.515 -2.775 RESID 107 (H): H 7.991 7.991 7.728 0.263 RESID 108 (V): N 118.687 118.687 118.644 0.043 RESID 108 (V): HA 3.092 3.092 3.639 -0.547 RESID 108 (V): CA 64.210 64.210 66.104 -1.894 RESID 108 (V): CB 28.910 28.910 31.647 -2.737 RESID 108 (V): H 7.425 7.425 7.436 -0.011 RESID 109 (M): N 115.725 115.725 117.127 -1.402 RESID 109 (M): HA 3.944 3.944 4.258 -0.314 RESID 109 (M): CA 55.212 55.212 58.669 -3.457 RESID 109 (M): CB 27.425 27.425 33.129 -5.704 RESID 109 (M): H 7.972 7.972 7.551 0.421 RESID 110 (T): N 116.999 116.999 114.299 2.700 RESID 110 (T): HA 3.852 3.852 4.481 -0.629 RESID 110 (T): CA 63.918 63.918 64.910 -0.992 RESID 110 (T): CB 65.844 65.844 68.193 -2.349 RESID 110 (T): H 8.691 8.691 8.243 0.448 RESID 111 (N): N 123.893 123.893 120.789 3.104 RESID 111 (N): HA 4.241 4.241 4.622 -0.381 RESID 111 (N): CA 52.949 52.949 55.382 -2.433 RESID 111 (N): CB 34.964 34.964 38.553 -3.589 RESID 111 (N): H 7.911 7.911 8.222 -0.311 RESID 112 (L): N 119.244 119.244 116.942 2.302 RESID 112 (L): HA 4.072 4.072 4.182 -0.110 RESID 112 (L): CA 52.901 52.901 54.889 -1.988 RESID 112 (L): CB 39.533 39.533 42.449 -2.916 RESID 112 (L): H 7.618 7.618 7.227 0.391 RESID 113 (G): N 107.263 107.263 106.280 0.983 RESID 113 (G): CA 42.437 42.437 44.811 -2.374 RESID 113 (G): H 7.743 7.743 7.457 0.286 RESID 114 (E): N 120.073 120.073 119.619 0.454 RESID 114 (E): HA 4.290 4.290 4.561 -0.271 RESID 114 (E): CA 51.526 51.526 54.869 -3.343 RESID 114 (E): CB 27.539 27.539 32.273 -4.734 RESID 114 (E): H 7.857 7.857 7.852 0.005 RESID 115 (K): N 124.142 124.142 124.313 -0.171 RESID 115 (K): HA 4.220 4.220 4.812 -0.592 RESID 115 (K): CA 52.894 52.894 55.795 -2.901 RESID 115 (K): CB 29.481 29.481 33.257 -3.776 RESID 115 (K): H 8.377 8.377 8.579 -0.202 RESID 116 (L): N 125.240 125.240 124.761 0.479 RESID 116 (L): HA 4.472 4.472 4.682 -0.210 RESID 116 (L): CA 51.438 51.438 53.596 -2.159 RESID 116 (L): CB 40.675 40.675 45.029 -4.354 RESID 116 (L): H 8.002 8.002 8.597 -0.595 RESID 117 (T): N 113.520 113.520 112.620 0.900 RESID 117 (T): CA 57.922 57.922 60.432 -2.510 RESID 117 (T): CB 68.352 68.352 70.688 -2.336 RESID 117 (T): H 8.927 8.927 8.518 0.409 RESID 118 (D): N 120.859 120.859 121.899 -1.040 RESID 118 (D): HA 4.043 4.043 4.421 -0.378 RESID 118 (D): CA 55.165 55.165 57.283 -2.119 RESID 118 (D): CB 36.774 36.774 40.873 -4.099 RESID 118 (D): H 8.754 8.754 8.738 0.016 RESID 119 (E): N 119.112 119.112 118.521 0.591 RESID 119 (E): HA 3.927 3.927 4.075 -0.148 RESID 119 (E): CA 57.190 57.190 58.986 -1.796 RESID 119 (E): CB 26.283 26.283 29.483 -3.200 RESID 119 (E): H 8.507 8.507 8.810 -0.303 RESID 120 (E): N 120.059 120.059 118.585 1.474 RESID 120 (E): HA 3.858 3.858 4.143 -0.285 RESID 120 (E): CA 56.459 56.459 58.345 -1.886 RESID 120 (E): CB 27.517 27.517 29.803 -2.286 RESID 120 (E): H 7.809 7.809 7.802 0.007 RESID 121 (V): N 120.512 120.512 118.408 2.104 RESID 121 (V): HA 3.472 3.472 3.722 -0.250 RESID 121 (V): CA 64.082 64.082 66.387 -2.305 RESID 121 (V): CB 28.567 28.567 31.975 -3.408 RESID 121 (V): H 7.898 7.898 7.472 0.426 RESID 122 (D): N 119.857 119.857 120.344 -0.487 RESID 122 (D): HA 4.168 4.168 4.305 -0.137 RESID 122 (D): CA 54.906 54.906 57.726 -2.820 RESID 122 (D): CB 37.477 37.477 40.686 -3.209 RESID 122 (D): H 7.897 7.897 7.894 0.003 RESID 123 (E): N 119.630 119.630 118.687 0.943 RESID 123 (E): HA 3.838 3.838 4.094 -0.256 RESID 123 (E): CA 57.077 57.077 58.569 -1.492 RESID 123 (E): CB 26.169 26.169 29.650 -3.481 RESID 123 (E): H 7.963 7.963 7.719 0.244 RESID 124 (M): N 119.144 119.144 117.238 1.906 RESID 124 (M): HA 3.859 3.859 4.213 -0.354 RESID 124 (M): CA 56.508 56.508 58.696 -2.188 RESID 124 (M): CB 29.253 29.253 33.137 -3.884 RESID 124 (M): H 7.631 7.631 7.583 0.048 RESID 125 (I): N 117.557 117.557 118.511 -0.954 RESID 125 (I): HA 3.284 3.284 3.949 -0.665 RESID 125 (I): CA 61.139 61.139 64.144 -3.005 RESID 125 (I): CB 34.050 34.050 37.676 -3.626 RESID 125 (I): H 7.669 7.669 7.239 0.430 RESID 126 (R): N 118.414 118.414 120.138 -1.724 RESID 126 (R): HA 3.858 3.858 4.175 -0.317 RESID 126 (R): CA 56.802 56.802 58.343 -1.541 RESID 126 (R): CB 27.425 27.425 29.352 -1.927 RESID 126 (R): H 7.952 7.952 7.549 0.403 RESID 127 (E): N 116.143 116.143 117.617 -1.474 RESID 127 (E): HA 3.858 3.858 4.287 -0.429 RESID 127 (E): CA 56.215 56.215 58.374 -2.159 RESID 127 (E): CB 27.197 27.197 29.948 -2.751 RESID 127 (E): H 7.294 7.294 8.049 -0.755 RESID 128 (A): N 116.994 116.994 120.016 -3.022 RESID 128 (A): HA 4.453 4.453 4.558 -0.105 RESID 128 (A): CA 48.172 48.172 51.998 -3.826 RESID 128 (A): CB 19.772 19.772 20.608 -0.836 RESID 128 (A): H 7.110 7.110 7.171 -0.061 RESID 129 (D): N 117.846 117.846 121.556 -3.710 RESID 129 (D): HA 4.442 4.442 5.166 -0.724 RESID 129 (D): CA 51.633 51.633 54.291 -2.658 RESID 129 (D): CB 38.505 38.505 40.766 -2.261 RESID 129 (D): H 7.508 7.508 8.576 -1.068 RESID 130 (I): N 128.118 128.118 121.421 6.697 RESID 130 (I): HA 3.750 3.750 4.002 -0.252 RESID 130 (I): CA 60.583 60.583 63.742 -3.159 RESID 130 (I): CB 35.763 35.763 38.029 -2.266 RESID 130 (I): H 8.168 8.168 8.490 -0.322 RESID 131 (D): N 116.572 116.572 118.786 -2.214 RESID 131 (D): HA 4.296 4.296 4.574 -0.278 RESID 131 (D): CA 51.122 51.122 53.345 -2.223 RESID 131 (D): CB 37.477 37.477 40.338 -2.861 RESID 131 (D): H 8.136 8.136 8.069 0.067 RESID 132 (G): N 108.411 108.411 108.478 -0.067 RESID 132 (G): CA 44.507 44.507 45.937 -1.430 RESID 132 (G): H 7.460 7.460 8.200 -0.740 RESID 133 (D): N 120.424 120.424 119.848 0.576 RESID 133 (D): HA 4.296 4.296 4.503 -0.207 RESID 133 (D): CA 50.853 50.853 53.850 -2.997 RESID 133 (D): H 8.177 8.177 8.082 0.095 RESID 134 (G): N 112.396 112.396 106.688 5.708 RESID 134 (G): CA 43.053 43.053 45.326 -2.273 RESID 134 (G): H 10.043 10.043 7.647 2.396 RESID 135 (Q): N 115.588 115.588 118.986 -3.398 RESID 135 (Q): HA 4.804 4.804 5.231 -0.427 RESID 135 (Q): CA 50.415 50.415 53.467 -3.052 RESID 135 (Q): CB 30.281 30.281 33.248 -2.967 RESID 135 (Q): H 7.866 7.866 7.527 0.339 RESID 136 (V): N 124.910 124.910 121.608 3.302 RESID 136 (V): HA 4.999 4.999 4.282 0.717 RESID 136 (V): CA 58.707 58.707 59.931 -1.224 RESID 136 (V): CB 31.080 31.080 32.412 -1.332 RESID 136 (V): H 8.856 8.856 8.738 0.118 RESID 137 (N): N 129.009 129.009 123.991 5.018 RESID 137 (N): HA 5.173 5.173 5.264 -0.091 RESID 137 (N): CA 48.083 48.083 51.741 -3.658 RESID 137 (N): CB 35.634 35.634 41.282 -5.648 RESID 137 (N): H 9.390 9.390 8.638 0.752 RESID 138 (Y): N 118.471 118.471 120.418 -1.947 RESID 138 (Y): HA 4.478 4.478 4.321 0.157 RESID 138 (Y): CA 59.799 59.799 60.723 -0.924 RESID 138 (Y): CB 35.535 35.535 37.070 -1.535 RESID 138 (Y): H 8.075 8.075 8.753 -0.678 RESID 139 (E): N 118.535 118.535 120.166 -1.631 RESID 139 (E): HA 3.838 3.838 4.172 -0.334 RESID 139 (E): CA 57.532 57.532 59.436 -1.904 RESID 139 (E): CB 25.940 25.940 28.755 -2.815 RESID 139 (E): H 7.925 7.925 8.482 -0.557 RESID 140 (E): N 119.583 119.583 120.040 -0.457 RESID 140 (E): HA 3.849 3.849 4.159 -0.310 RESID 140 (E): CA 56.082 56.082 58.968 -2.886 RESID 140 (E): CB 26.511 26.511 29.496 -2.985 RESID 140 (E): H 8.664 8.664 8.491 0.173 RESID 141 (F): N 123.810 123.810 120.404 3.406 RESID 141 (F): HA 3.721 3.721 4.201 -0.480 RESID 141 (F): CA 59.092 59.092 61.591 -2.499 RESID 141 (F): CB 37.705 37.705 39.483 -1.778 RESID 141 (F): H 8.395 8.395 8.528 -0.133 RESID 142 (V): N 118.551 118.551 119.077 -0.526 RESID 142 (V): HA 3.092 3.092 3.721 -0.629 RESID 142 (V): CA 64.182 64.182 66.340 -2.158 RESID 142 (V): CB 28.796 28.796 32.087 -3.291 RESID 142 (V): H 8.484 8.484 8.101 0.383 RESID 143 (Q): N 119.672 119.672 117.577 2.095 RESID 143 (Q): HA 3.838 3.838 4.059 -0.221 RESID 143 (Q): CA 56.273 56.273 57.913 -1.640 RESID 143 (Q): CB 24.912 24.912 28.809 -3.897 RESID 143 (Q): H 7.803 7.803 7.520 0.283 RESID 144 (M): N 116.710 116.710 117.573 -0.863 RESID 144 (M): HA 3.943 3.943 4.194 -0.252 RESID 144 (M): CA 55.387 55.387 57.236 -1.849 RESID 144 (M): CB 29.709 29.709 32.206 -2.497 RESID 144 (M): H 7.322 7.322 7.534 -0.212 RESID 145 (M): N 114.879 114.879 114.819 0.060 RESID 145 (M): HA 4.062 4.062 4.376 -0.314 RESID 145 (M): CA 53.291 53.291 58.230 -4.939 RESID 145 (M): CB 29.253 29.253 33.525 -4.272 RESID 145 (M): H 7.467 7.467 7.598 -0.131 RESID 146 (T): N 108.698 108.698 111.188 -2.490 RESID 146 (T): HA 4.136 4.136 4.361 -0.225 RESID 146 (T): CA 59.201 59.201 61.347 -2.146 RESID 146 (T): CB 67.404 67.404 69.569 -2.165 RESID 146 (T): H 7.551 7.551 7.604 -0.053 RESID 147 (A): N 126.669 126.669 124.335 2.334 RESID 147 (A): HA 4.145 4.145 4.289 -0.144 RESID 147 (A): CA 50.073 50.073 52.253 -2.180 RESID 147 (A): CB 16.345 16.345 19.773 -3.428 RESID 147 (A): H 7.596 7.596 7.359 0.237 N HA C CA CB H RESID 3 (Q): -0.417 -0.355 ----- -2.775 ----- -0.225 RESID 4 (L): -2.862 -0.146 ----- -3.006 -2.546 -0.929 RESID 5 (T): -1.317 -0.207 ----- -4.017 -0.933 0.274 RESID 6 (E): -0.064 -0.298 ----- -1.773 -2.801 0.041 RESID 7 (E): 0.342 -0.286 ----- -1.755 -3.276 0.222 RESID 8 (Q): 1.534 -0.592 ----- -1.350 -2.478 -0.303 RESID 9 (I): 0.629 -0.235 ----- -0.532 ----- -0.313 RESID 10 (A): 0.102 -0.219 ----- -2.504 -3.174 0.405 RESID 11 (E): -0.076 -0.283 ----- -2.072 -2.533 -0.213 RESID 12 (F): -2.960 0.224 ----- -2.123 -3.711 0.761 RESID 13 (K): 3.880 -0.031 ----- -2.273 -6.024 1.189 RESID 14 (E): 1.919 -0.331 ----- -2.339 -3.558 0.033 RESID 15 (A): 1.225 -0.377 ----- -1.450 -3.137 0.148 RESID 16 (F): 1.038 -1.095 ----- -0.702 -2.988 0.294 RESID 17 (S): 0.434 -0.574 ----- -1.328 -2.472 0.268 RESID 18 (L): 0.624 -0.299 ----- -2.181 -3.118 -0.286 RESID 19 (F): -0.735 ----- ----- -2.805 ----- -0.739 RESID 20 (D): -1.964 -0.675 ----- -3.228 -4.117 -0.255 RESID 21 (K): 2.039 -0.398 ----- -1.513 -2.553 -1.302 RESID 22 (D): -4.184 -0.275 ----- -4.665 -4.821 -0.307 RESID 23 (G): 1.970 ----- ----- -1.671 ----- -0.502 RESID 24 (D): 0.700 -0.389 ----- -3.614 -4.746 -0.329 RESID 25 (G): 2.206 ----- ----- -2.905 ----- 1.397 RESID 26 (T): 0.676 -0.640 ----- -3.704 -2.773 -0.055 RESID 27 (I): 2.484 0.099 ----- -1.489 -1.485 1.177 RESID 28 (T): -2.466 -0.393 ----- -4.740 -0.626 0.161 RESID 29 (T): -1.641 -0.401 ----- -2.243 -3.361 0.476 RESID 30 (K): 0.126 -0.214 ----- -2.095 -1.459 -1.003 RESID 31 (E): 0.797 -0.255 ----- -2.112 -2.693 -0.002 RESID 32 (L): -0.959 -0.226 ----- -2.141 -2.302 0.564 RESID 33 (G): 0.675 ----- ----- -1.688 ----- 0.847 RESID 34 (T): -1.331 -0.148 ----- -2.931 -2.509 0.154 RESID 35 (V): 1.319 -0.379 ----- -1.144 -2.761 -0.078 RESID 36 (M): -1.336 -0.371 ----- -1.794 -4.042 0.789 RESID 37 (R): -0.037 0.267 ----- -2.201 -3.632 0.275 RESID 38 (S): 3.922 ----- ----- ----- ----- 0.080 RESID 39 (L): -0.493 -0.237 ----- -3.825 -4.075 0.014 RESID 40 (G): 1.497 ----- ----- -1.980 ----- 0.059 RESID 41 (Q): -1.534 -0.253 ----- -3.654 -4.414 0.056 RESID 42 (N): -7.391 -0.051 ----- -2.958 -2.576 -0.086 RESID 44 (T): 2.571 -0.220 ----- -1.549 -2.593 0.728 RESID 45 (E): 0.034 -0.101 ----- -2.436 -3.426 -0.153 RESID 46 (A): -0.090 -0.359 ----- -2.162 -2.939 -0.082 RESID 47 (E): 0.626 -0.295 ----- -1.783 -2.849 -0.009 RESID 48 (L): -0.702 -0.168 ----- -2.928 -2.754 0.654 RESID 49 (Q): 1.309 -0.104 ----- -1.811 -2.014 0.070 RESID 50 (D): -1.933 -0.275 ----- -2.125 -3.648 0.133 RESID 51 (M): 3.362 -0.544 ----- -0.195 -2.837 0.369 RESID 52 (I): -3.774 -0.336 ----- -2.829 -3.805 0.145 RESID 53 (N): 2.398 -0.244 ----- -2.581 -3.253 0.315 RESID 54 (E): -1.568 -0.316 ----- -2.363 -3.743 -0.086 RESID 55 (V): -2.680 -0.076 ----- -4.060 -2.470 -0.313 RESID 56 (D): -1.982 -0.097 ----- -4.094 -3.614 -0.274 RESID 57 (A): 2.009 -0.090 ----- -2.545 ----- -0.515 RESID 58 (D): -2.958 -0.214 ----- -4.958 -5.269 0.005 RESID 59 (G): 0.734 ----- ----- -0.996 ----- -0.785 RESID 60 (N): -1.104 -0.356 ----- -2.716 -5.733 -0.663 RESID 61 (G): 3.532 ----- ----- -2.801 ----- 1.684 RESID 62 (T): -2.838 -0.402 ----- -3.304 -1.960 -0.244 RESID 63 (I): -0.501 0.411 ----- -2.312 -4.316 0.146 RESID 64 (D): 2.878 -0.148 ----- -3.773 -4.218 0.473 RESID 65 (F): 1.991 -0.607 ----- -0.716 ----- 0.503 RESID 67 (E): 2.449 -0.445 ----- -0.874 -2.221 -1.225 RESID 68 (F): 2.419 -0.634 ----- -3.290 -2.017 0.573 RESID 69 (L): 1.825 -0.000 ----- -2.291 -2.055 0.570 RESID 70 (T): -1.589 -0.109 ----- -2.908 -2.376 0.234 RESID 71 (M): 0.328 -0.342 ----- -2.273 -3.221 -0.294 RESID 72 (M): -3.131 -0.404 ----- -2.607 -4.833 0.183 RESID 73 (A): 0.464 -0.333 ----- -1.964 -2.957 0.700 RESID 74 (R): -3.075 -0.334 ----- -2.904 -5.241 -0.422 RESID 75 (K): 0.966 -0.691 ----- -2.325 -3.185 0.007 RESID 76 (M): -0.119 -0.143 ----- -2.732 -2.933 0.357 RESID 77 (K): 0.991 -0.248 ----- -3.135 -5.893 -0.174 RESID 78 (D): 1.858 -0.248 ----- -3.149 -2.760 0.436 RESID 79 (T): 3.358 0.135 ----- -3.278 -1.015 0.031 RESID 80 (D): 1.227 -0.498 ----- -2.940 -3.289 -0.328 RESID 81 (S): 1.147 -0.529 ----- -2.340 -2.295 -0.583 RESID 82 (E): -0.681 -0.143 ----- -2.345 -2.855 -0.399 RESID 83 (E): 0.275 -0.299 ----- -2.954 -2.426 0.069 RESID 84 (E): -1.154 ----- ----- -3.699 0.809 0.747 RESID 85 (I): -0.128 -0.127 ----- -5.063 -2.243 0.255 RESID 86 (R): 0.907 -0.004 ----- -2.373 -2.494 0.276 RESID 87 (E): -0.163 -0.330 ----- -2.245 -3.251 0.165 RESID 88 (A): 0.124 -0.339 ----- -2.211 -4.153 0.793 RESID 89 (F): -0.068 -0.834 ----- -2.021 -3.258 -0.316 RESID 90 (R): -1.665 -0.345 ----- -2.828 -2.488 0.028 RESID 91 (V): 0.210 -0.525 ----- -1.438 -3.649 -0.040 RESID 92 (F): -5.291 -0.412 ----- -3.295 -0.639 -0.780 RESID 93 (D): -1.250 -0.192 ----- -3.349 -2.838 -0.046 RESID 94 (K): 4.077 -0.300 ----- -2.381 -3.013 -0.189 RESID 95 (D): -2.704 -0.370 ----- -2.889 -4.794 -0.049 RESID 96 (G): 0.574 ----- ----- -1.780 ----- -0.208 RESID 97 (N): 0.328 -0.198 ----- -3.872 -2.142 -0.092 RESID 98 (G): 6.359 ----- ----- -3.094 ----- 1.843 RESID 99 (Y): -0.722 -0.215 ----- -1.753 -0.307 0.270 RESID 100 (I): 5.269 0.210 ----- -2.208 -2.761 2.118 RESID 101 (S): -0.229 -0.300 ----- -5.173 -0.386 0.116 RESID 102 (A): -3.819 -0.291 ----- -2.369 -3.467 0.788 RESID 103 (A): -1.886 -0.180 ----- -2.641 -3.120 -0.264 RESID 104 (E): 1.295 -0.420 ----- -2.604 -4.470 -0.152 RESID 105 (L): 3.143 -0.310 ----- -2.499 -2.741 0.603 RESID 106 (R): -0.639 -0.087 ----- -2.661 -2.980 0.506 RESID 107 (H): -0.292 -0.102 ----- -3.028 -2.775 0.263 RESID 108 (V): 0.043 -0.547 ----- -1.894 -2.737 -0.011 RESID 109 (M): -1.402 -0.314 ----- -3.457 -5.704 0.421 RESID 110 (T): 2.700 -0.629 ----- -0.992 -2.349 0.448 RESID 111 (N): 3.104 -0.381 ----- -2.433 -3.589 -0.311 RESID 112 (L): 2.302 -0.110 ----- -1.988 -2.916 0.391 RESID 113 (G): 0.983 ----- ----- -2.374 ----- 0.286 RESID 114 (E): 0.454 -0.271 ----- -3.343 -4.734 0.005 RESID 115 (K): -0.171 -0.592 ----- -2.901 -3.776 -0.202 RESID 116 (L): 0.479 -0.210 ----- -2.159 -4.354 -0.595 RESID 117 (T): 0.900 ----- ----- -2.510 -2.336 0.409 RESID 118 (D): -1.040 -0.378 ----- -2.119 -4.099 0.016 RESID 119 (E): 0.591 -0.148 ----- -1.796 -3.200 -0.303 RESID 120 (E): 1.474 -0.285 ----- -1.886 -2.286 0.007 RESID 121 (V): 2.104 -0.250 ----- -2.305 -3.408 0.426 RESID 122 (D): -0.487 -0.137 ----- -2.820 -3.209 0.003 RESID 123 (E): 0.943 -0.256 ----- -1.492 -3.481 0.244 RESID 124 (M): 1.906 -0.354 ----- -2.188 -3.884 0.048 RESID 125 (I): -0.954 -0.665 ----- -3.005 -3.626 0.430 RESID 126 (R): -1.724 -0.317 ----- -1.541 -1.927 0.403 RESID 127 (E): -1.474 -0.429 ----- -2.159 -2.751 -0.755 RESID 128 (A): -3.022 -0.105 ----- -3.826 -0.836 -0.061 RESID 129 (D): -3.710 -0.724 ----- -2.658 -2.261 -1.068 RESID 130 (I): 6.697 -0.252 ----- -3.159 -2.266 -0.322 RESID 131 (D): -2.214 -0.278 ----- -2.223 -2.861 0.067 RESID 132 (G): -0.067 ----- ----- -1.430 ----- -0.740 RESID 133 (D): 0.576 -0.207 ----- -2.997 ----- 0.095 RESID 134 (G): 5.708 ----- ----- -2.273 ----- 2.396 RESID 135 (Q): -3.398 -0.427 ----- -3.052 -2.967 0.339 RESID 136 (V): 3.302 0.717 ----- -1.224 -1.332 0.118 RESID 137 (N): 5.018 -0.091 ----- -3.658 -5.648 0.752 RESID 138 (Y): -1.947 0.157 ----- -0.924 -1.535 -0.678 RESID 139 (E): -1.631 -0.334 ----- -1.904 -2.815 -0.557 RESID 140 (E): -0.457 -0.310 ----- -2.886 -2.985 0.173 RESID 141 (F): 3.406 -0.480 ----- -2.499 -1.778 -0.133 RESID 142 (V): -0.526 -0.629 ----- -2.158 -3.291 0.383 RESID 143 (Q): 2.095 -0.221 ----- -1.640 -3.897 0.283 RESID 144 (M): -0.863 -0.252 ----- -1.849 -2.497 -0.212 RESID 145 (M): 0.060 -0.314 ----- -4.939 -4.272 -0.131 RESID 146 (T): -2.490 -0.225 ----- -2.146 -2.165 -0.053 RESID 147 (A): 2.334 -0.144 ----- -2.180 -3.428 0.237 DATA CS_STAT_INFO N RMS: 2.254 ppm Count: 144 Average Difference: -0.205 +/- 2.252 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 151 Average Difference: 0.229 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.660 ppm Count: 143 Average Difference: 2.499 +/- 0.915 ppm DATA CS_STAT_INFO CB RMS: 3.257 ppm Count: 126 Average Difference: 3.041 +/- 1.170 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 144 Average Difference: -0.094 +/- 0.562 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.442 120.442 120.622 -0.180 RESID 2 (D): HA 4.453 4.453 4.679 -0.226 RESID 2 (D): CA 51.929 51.929 55.031 -3.102 RESID 2 (D): CB 38.505 38.505 41.880 -3.376 RESID 2 (D): H 8.521 8.521 8.540 -0.019 RESID 3 (Q): N 119.769 119.769 118.538 1.231 RESID 3 (Q): HA 4.218 4.218 4.622 -0.404 RESID 3 (Q): CA 52.686 52.686 55.122 -2.436 RESID 3 (Q): H 8.199 8.199 7.927 0.272 RESID 4 (L): N 120.939 120.939 122.436 -1.497 RESID 4 (L): HA 4.483 4.483 4.636 -0.153 RESID 4 (L): CA 51.584 51.584 54.690 -3.106 RESID 4 (L): CB 40.561 40.561 43.525 -2.964 RESID 4 (L): H 7.510 7.510 8.497 -0.987 RESID 5 (T): N 112.777 112.777 115.134 -2.357 RESID 5 (T): HA 4.253 4.253 4.594 -0.341 RESID 5 (T): CA 57.873 57.873 61.620 -3.747 RESID 5 (T): CB 68.203 68.203 70.055 -1.852 RESID 5 (T): H 8.576 8.576 8.441 0.135 RESID 6 (E): N 120.254 120.254 120.447 -0.193 RESID 6 (E): HA 3.794 3.794 4.152 -0.358 RESID 6 (E): CA 57.645 57.645 59.033 -1.388 RESID 6 (E): CB 26.286 26.286 29.020 -2.734 RESID 6 (E): H 8.874 8.874 8.776 0.098 RESID 7 (E): N 119.637 119.637 119.310 0.327 RESID 7 (E): HA 3.896 3.896 4.207 -0.311 RESID 7 (E): CA 57.176 57.176 58.824 -1.648 RESID 7 (E): CB 26.054 26.054 29.460 -3.406 RESID 7 (E): H 8.536 8.536 8.413 0.123 RESID 8 (Q): N 120.086 120.086 118.411 1.675 RESID 8 (Q): HA 3.838 3.838 4.414 -0.576 RESID 8 (Q): CA 56.411 56.411 57.679 -1.268 RESID 8 (Q): CB 26.625 26.625 29.091 -2.466 RESID 8 (Q): H 7.499 7.499 7.811 -0.312 RESID 9 (I): N 120.295 120.295 119.385 0.910 RESID 9 (I): HA 3.667 3.667 3.891 -0.224 RESID 9 (I): CA 64.046 64.046 63.753 0.293 RESID 9 (I): H 8.405 8.405 8.613 -0.208 RESID 10 (A): N 121.503 121.503 121.188 0.315 RESID 10 (A): HA 3.911 3.911 4.151 -0.240 RESID 10 (A): CA 52.657 52.657 55.142 -2.485 RESID 10 (A): CB 14.975 14.975 18.172 -3.197 RESID 10 (A): H 7.949 7.949 7.480 0.469 RESID 11 (E): N 118.352 118.352 118.526 -0.174 RESID 11 (E): HA 3.838 3.838 4.157 -0.319 RESID 11 (E): CA 56.673 56.673 58.645 -1.972 RESID 11 (E): CB 26.968 26.968 29.533 -2.565 RESID 11 (E): H 7.700 7.700 7.840 -0.140 RESID 12 (F): N 117.277 117.277 120.713 -3.436 RESID 12 (F): HA 4.477 4.477 4.396 0.081 RESID 12 (F): CA 59.655 59.655 61.865 -2.210 RESID 12 (F): CB 35.535 35.535 39.500 -3.965 RESID 12 (F): H 8.211 8.211 7.543 0.668 RESID 13 (K): N 122.928 122.928 118.907 4.021 RESID 13 (K): HA 3.925 3.925 3.997 -0.072 RESID 13 (K): CA 57.154 57.154 59.418 -2.264 RESID 13 (K): CB 26.169 26.169 32.212 -6.043 RESID 13 (K): H 8.925 8.925 7.709 1.216 RESID 14 (E): N 119.706 119.706 117.637 2.069 RESID 14 (E): HA 3.858 3.858 4.186 -0.328 RESID 14 (E): CA 56.336 56.336 58.905 -2.569 RESID 14 (E): CB 26.283 26.283 29.941 -3.658 RESID 14 (E): H 7.824 7.824 7.802 0.022 RESID 15 (A): N 123.880 123.880 122.553 1.327 RESID 15 (A): HA 3.867 3.867 4.274 -0.407 RESID 15 (A): CA 52.835 52.835 54.323 -1.488 RESID 15 (A): CB 15.203 15.203 18.359 -3.156 RESID 15 (A): H 8.124 8.124 8.071 0.053 RESID 16 (F): N 118.972 118.972 118.773 0.199 RESID 16 (F): HA 3.132 3.132 4.179 -1.047 RESID 16 (F): CA 58.983 58.983 59.538 -0.555 RESID 16 (F): CB 36.449 36.449 39.464 -3.015 RESID 16 (F): H 8.446 8.446 8.079 0.367 RESID 17 (S): N 114.737 114.737 114.331 0.406 RESID 17 (S): HA 3.902 3.902 4.317 -0.415 RESID 17 (S): CA 58.999 58.999 60.601 -1.602 RESID 17 (S): CB 60.436 60.436 62.985 -2.549 RESID 17 (S): H 7.874 7.874 7.750 0.124 RESID 18 (L): N 120.225 120.225 120.912 -0.687 RESID 18 (L): HA 3.785 3.785 4.026 -0.241 RESID 18 (L): CA 54.729 54.729 57.223 -2.494 RESID 18 (L): CB 38.162 38.162 42.072 -3.910 RESID 18 (L): H 7.183 7.183 7.245 -0.062 RESID 19 (F): N 112.357 112.357 112.869 -0.512 RESID 19 (F): CA 56.424 56.424 58.484 -2.060 RESID 19 (F): H 6.977 6.977 7.360 -0.383 RESID 20 (D): N 117.274 117.274 120.125 -2.851 RESID 20 (D): HA 4.432 4.432 5.012 -0.580 RESID 20 (D): CA 49.512 49.512 52.733 -3.221 RESID 20 (D): CB 36.677 36.677 40.521 -3.844 RESID 20 (D): H 7.446 7.446 7.504 -0.058 RESID 21 (K): N 124.296 124.296 121.311 2.985 RESID 21 (K): HA 3.838 3.838 4.172 -0.334 RESID 21 (K): CA 55.679 55.679 57.667 -1.988 RESID 21 (K): CB 29.595 29.595 32.346 -2.751 RESID 21 (K): H 7.520 7.520 8.046 -0.526 RESID 22 (D): N 113.761 113.761 118.369 -4.608 RESID 22 (D): HA 4.434 4.434 4.684 -0.250 RESID 22 (D): CA 50.061 50.061 54.468 -4.407 RESID 22 (D): CB 36.563 36.563 41.761 -5.198 RESID 22 (D): H 7.819 7.819 8.087 -0.268 RESID 23 (G): N 108.838 108.838 107.987 0.851 RESID 23 (G): CA 44.305 44.305 45.653 -1.348 RESID 23 (G): H 7.497 7.497 8.292 -0.795 RESID 24 (D): N 120.790 120.790 120.520 0.270 RESID 24 (D): HA 4.350 4.350 4.744 -0.394 RESID 24 (D): CA 50.853 50.853 53.973 -3.120 RESID 24 (D): CB 37.363 37.363 41.586 -4.223 RESID 24 (D): H 8.312 8.312 8.235 0.077 RESID 25 (G): N 112.499 112.499 109.441 3.058 RESID 25 (G): CA 42.420 42.420 45.145 -2.724 RESID 25 (G): H 10.352 10.352 8.370 1.982 RESID 26 (T): N 111.781 111.781 112.148 -0.367 RESID 26 (T): HA 5.316 5.316 5.670 -0.354 RESID 26 (T): CA 56.878 56.878 60.700 -3.821 RESID 26 (T): CB 70.031 70.031 72.535 -2.504 RESID 26 (T): H 8.018 8.018 8.895 -0.877 RESID 27 (I): N 126.162 126.162 124.406 1.756 RESID 27 (I): HA 4.658 4.658 4.489 0.169 RESID 27 (I): CA 58.477 58.477 60.281 -1.804 RESID 27 (I): CB 37.572 37.572 38.624 -1.052 RESID 27 (I): H 9.769 9.769 8.633 1.136 RESID 28 (T): N 116.311 116.311 122.950 -6.639 RESID 28 (T): HA 4.669 4.669 5.029 -0.360 RESID 28 (T): CA 56.878 56.878 62.662 -5.784 RESID 28 (T): CB 69.688 69.688 70.097 -0.409 RESID 28 (T): H 8.302 8.302 8.220 0.082 RESID 29 (T): N 112.465 112.465 115.901 -3.436 RESID 29 (T): HA 3.633 3.633 3.963 -0.330 RESID 29 (T): CA 63.820 63.820 66.492 -2.672 RESID 29 (T): CB 65.160 65.160 68.474 -3.314 RESID 29 (T): H 9.078 9.078 8.821 0.257 RESID 30 (K): N 120.792 120.792 120.970 -0.178 RESID 30 (K): HA 3.955 3.955 4.143 -0.188 RESID 30 (K): CA 56.569 56.569 59.368 -2.799 RESID 30 (K): CB 29.595 29.595 31.397 -1.802 RESID 30 (K): H 7.467 7.467 8.528 -1.061 RESID 31 (E): N 121.359 121.359 119.842 1.517 RESID 31 (E): HA 3.906 3.906 4.156 -0.250 RESID 31 (E): CA 56.677 56.677 58.759 -2.082 RESID 31 (E): CB 27.082 27.082 29.352 -2.270 RESID 31 (E): H 7.574 7.574 8.061 -0.487 RESID 32 (L): N 120.087 120.087 121.225 -1.138 RESID 32 (L): HA 4.057 4.057 4.263 -0.206 RESID 32 (L): CA 55.572 55.572 57.773 -2.200 RESID 32 (L): CB 39.852 39.852 42.116 -2.264 RESID 32 (L): H 8.712 8.712 8.145 0.567 RESID 33 (G): N 105.634 105.634 104.956 0.678 RESID 33 (G): CA 45.637 45.637 47.166 -1.529 RESID 33 (G): H 8.696 8.696 7.781 0.915 RESID 34 (T): N 117.265 117.265 118.633 -1.368 RESID 34 (T): HA 3.810 3.810 3.923 -0.113 RESID 34 (T): CA 64.259 64.259 66.017 -1.758 RESID 34 (T): CB 66.033 66.033 68.746 -2.713 RESID 34 (T): H 7.785 7.785 7.527 0.258 RESID 35 (V): N 121.498 121.498 120.273 1.225 RESID 35 (V): HA 3.401 3.401 3.832 -0.431 RESID 35 (V): CA 64.308 64.308 65.348 -1.040 RESID 35 (V): CB 28.796 28.796 31.819 -3.023 RESID 35 (V): H 7.268 7.268 7.431 -0.163 RESID 36 (M): N 117.302 117.302 119.630 -2.328 RESID 36 (M): HA 3.842 3.842 4.220 -0.378 RESID 36 (M): CA 56.606 56.606 56.562 0.044 RESID 36 (M): CB 28.453 28.453 31.753 -3.300 RESID 36 (M): H 8.487 8.487 8.003 0.484 RESID 37 (R): N 118.262 118.262 118.078 0.184 RESID 37 (R): HA 4.657 4.657 4.451 0.206 RESID 37 (R): CA 56.480 56.480 58.500 -2.020 RESID 37 (R): CB 26.740 26.740 30.364 -3.624 RESID 37 (R): H 8.330 8.330 7.834 0.496 RESID 38 (S): N 117.873 117.873 114.061 3.812 RESID 38 (S): H 7.815 7.815 7.533 0.282 RESID 39 (L): N 117.970 117.970 119.528 -1.558 RESID 39 (L): HA 4.072 4.072 4.394 -0.322 RESID 39 (L): CA 51.438 51.438 55.407 -3.969 RESID 39 (L): CB 38.162 38.162 42.120 -3.958 RESID 39 (L): H 7.326 7.326 7.883 -0.557 RESID 40 (G): N 106.755 106.755 104.653 2.102 RESID 40 (G): CA 42.664 42.664 44.613 -1.949 RESID 40 (G): H 7.636 7.636 7.667 -0.031 RESID 41 (Q): N 118.316 118.316 119.522 -1.206 RESID 41 (Q): HA 4.285 4.285 4.586 -0.301 RESID 41 (Q): CA 50.853 50.853 54.267 -3.413 RESID 41 (Q): CB 27.311 27.311 32.047 -4.736 RESID 41 (Q): H 7.827 7.827 7.684 0.143 RESID 42 (N): N 115.866 115.866 121.765 -5.899 RESID 42 (N): HA 5.013 5.013 5.136 -0.123 RESID 42 (N): CA 48.562 48.562 51.480 -2.918 RESID 42 (N): CB 36.318 36.318 39.426 -3.108 RESID 42 (N): H 8.557 8.557 8.625 -0.068 RESID 44 (T): N 113.035 113.035 114.821 -1.786 RESID 44 (T): HA 4.296 4.296 4.564 -0.268 RESID 44 (T): CA 57.922 57.922 60.582 -2.660 RESID 44 (T): CB 68.317 68.317 70.775 -2.458 RESID 44 (T): H 8.694 8.694 8.144 0.550 RESID 45 (E): N 120.283 120.283 121.105 -0.822 RESID 45 (E): HA 3.896 3.896 4.107 -0.211 RESID 45 (E): CA 57.356 57.356 59.243 -1.887 RESID 45 (E): CB 25.716 25.716 29.391 -3.675 RESID 45 (E): H 8.687 8.687 8.826 -0.139 RESID 46 (A): N 120.685 120.685 121.842 -1.157 RESID 46 (A): HA 3.870 3.870 4.254 -0.384 RESID 46 (A): CA 52.316 52.316 54.484 -2.168 RESID 46 (A): CB 15.089 15.089 17.982 -2.893 RESID 46 (A): H 8.153 8.153 8.150 0.003 RESID 47 (E): N 118.546 118.546 117.497 1.049 RESID 47 (E): HA 3.859 3.859 4.179 -0.320 RESID 47 (E): CA 56.508 56.508 58.477 -1.968 RESID 47 (E): CB 26.740 26.740 29.482 -2.742 RESID 47 (E): H 7.554 7.554 8.474 -0.920 RESID 48 (L): N 120.085 120.085 119.503 0.582 RESID 48 (L): HA 3.940 3.940 4.055 -0.115 RESID 48 (L): CA 55.368 55.368 57.667 -2.299 RESID 48 (L): CB 39.419 39.419 41.841 -2.422 RESID 48 (L): H 8.247 8.247 7.428 0.819 RESID 49 (Q): N 118.119 118.119 117.246 0.873 RESID 49 (Q): HA 3.913 3.913 4.002 -0.089 RESID 49 (Q): CA 56.703 56.703 58.989 -2.286 RESID 49 (Q): CB 26.397 26.397 28.293 -1.896 RESID 49 (Q): H 7.891 7.891 7.905 -0.014 RESID 50 (D): N 119.263 119.263 120.710 -1.447 RESID 50 (D): HA 4.179 4.179 4.447 -0.268 RESID 50 (D): CA 54.876 54.876 56.856 -1.980 RESID 50 (D): CB 37.248 37.248 40.912 -3.664 RESID 50 (D): H 7.803 7.803 7.802 0.001 RESID 51 (M): N 120.178 120.178 117.353 2.825 RESID 51 (M): HA 3.966 3.966 4.292 -0.326 RESID 51 (M): CA 57.074 57.074 57.172 -0.098 RESID 51 (M): CB 29.975 29.975 32.839 -2.864 RESID 51 (M): H 7.831 7.831 7.492 0.339 RESID 52 (I): N 116.856 116.856 120.514 -3.658 RESID 52 (I): HA 3.348 3.348 3.634 -0.286 RESID 52 (I): CA 61.675 61.675 64.564 -2.889 RESID 52 (I): CB 33.822 33.822 37.385 -3.563 RESID 52 (I): H 7.703 7.703 7.646 0.057 RESID 53 (N): N 117.417 117.417 114.447 2.970 RESID 53 (N): HA 4.253 4.253 4.468 -0.215 RESID 53 (N): CA 53.041 53.041 55.644 -2.603 RESID 53 (N): CB 35.078 35.078 38.252 -3.174 RESID 53 (N): H 8.187 8.187 7.830 0.357 RESID 54 (E): N 116.996 116.996 118.988 -1.992 RESID 54 (E): HA 3.859 3.859 4.247 -0.388 RESID 54 (E): CA 55.874 55.874 58.595 -2.721 RESID 54 (E): CB 26.397 26.397 30.611 -4.214 RESID 54 (E): H 7.391 7.391 7.445 -0.054 RESID 55 (V): N 114.596 114.596 116.763 -2.167 RESID 55 (V): HA 3.987 3.987 4.070 -0.083 RESID 55 (V): CA 58.945 58.945 63.127 -4.183 RESID 55 (V): CB 30.738 30.738 32.918 -2.180 RESID 55 (V): H 7.151 7.151 7.510 -0.359 RESID 56 (D): N 119.670 119.670 122.428 -2.758 RESID 56 (D): HA 4.317 4.317 4.435 -0.118 RESID 56 (D): CA 51.356 51.356 55.381 -4.025 RESID 56 (D): CB 37.591 37.591 41.393 -3.802 RESID 56 (D): H 7.913 7.913 8.260 -0.347 RESID 57 (A): N 131.491 131.491 129.307 2.184 RESID 57 (A): HA 4.101 4.101 4.192 -0.091 RESID 57 (A): CA 51.183 51.183 53.743 -2.560 RESID 57 (A): H 8.126 8.126 8.719 -0.593 RESID 58 (D): N 114.255 114.255 117.279 -3.024 RESID 58 (D): HA 4.434 4.434 4.647 -0.213 RESID 58 (D): CA 49.960 49.960 54.964 -5.004 RESID 58 (D): CB 36.563 36.563 41.898 -5.335 RESID 58 (D): H 8.130 8.130 8.136 -0.006 RESID 59 (G): N 108.987 108.987 108.474 0.513 RESID 59 (G): CA 44.296 44.296 45.317 -1.021 RESID 59 (G): H 7.504 7.504 8.717 -1.213 RESID 60 (N): N 118.770 118.770 118.959 -0.189 RESID 60 (N): HA 4.429 4.429 4.792 -0.363 RESID 60 (N): CA 49.859 49.859 53.122 -3.263 RESID 60 (N): CB 34.507 34.507 40.547 -6.040 RESID 60 (N): H 8.095 8.095 8.448 -0.353 RESID 61 (G): N 112.773 112.773 110.110 2.663 RESID 61 (G): CA 42.712 42.712 45.409 -2.697 RESID 61 (G): H 10.280 10.280 8.719 1.561 RESID 62 (T): N 108.117 108.117 111.440 -3.323 RESID 62 (T): HA 4.672 4.672 5.038 -0.366 RESID 62 (T): CA 56.878 56.878 60.123 -3.244 RESID 62 (T): CB 69.688 69.688 71.557 -1.869 RESID 62 (T): H 7.475 7.475 7.888 -0.413 RESID 63 (I): N 122.642 122.642 123.455 -0.813 RESID 63 (I): HA 4.796 4.796 4.374 0.422 RESID 63 (I): CA 57.812 57.812 60.506 -2.694 RESID 63 (I): CB 37.363 37.363 41.008 -3.645 RESID 63 (I): H 8.449 8.449 8.214 0.235 RESID 64 (D): N 128.633 128.633 127.011 1.622 RESID 64 (D): HA 5.316 5.316 5.286 0.030 RESID 64 (D): CA 49.280 49.280 53.063 -3.783 RESID 64 (D): CB 39.761 39.761 43.466 -3.705 RESID 64 (D): H 9.011 9.011 8.689 0.322 RESID 65 (F): N 118.892 118.892 116.014 2.878 RESID 65 (F): HA 3.767 3.767 4.336 -0.569 RESID 65 (F): CA 60.213 60.213 60.574 -0.361 RESID 65 (F): H 8.766 8.766 8.203 0.563 RESID 67 (E): N 118.675 118.675 116.922 1.753 RESID 67 (E): HA 3.837 3.837 4.348 -0.511 RESID 67 (E): CA 56.605 56.605 57.266 -0.661 RESID 67 (E): CB 26.397 26.397 28.371 -1.974 RESID 67 (E): H 7.487 7.487 8.813 -1.326 RESID 68 (F): N 123.182 123.182 120.153 3.029 RESID 68 (F): HA 3.668 3.668 4.427 -0.759 RESID 68 (F): CA 58.429 58.429 61.313 -2.884 RESID 68 (F): CB 37.591 37.591 39.816 -2.225 RESID 68 (F): H 8.066 8.066 7.711 0.355 RESID 69 (L): N 119.530 119.530 118.350 1.180 RESID 69 (L): HA 3.955 3.955 3.869 0.086 RESID 69 (L): CA 54.774 54.774 56.483 -1.710 RESID 69 (L): CB 39.419 39.419 41.656 -2.237 RESID 69 (L): H 8.672 8.672 7.756 0.916 RESID 70 (T): N 113.765 113.765 114.730 -0.965 RESID 70 (T): HA 3.806 3.806 3.961 -0.155 RESID 70 (T): CA 63.861 63.861 65.933 -2.072 RESID 70 (T): CB 66.147 66.147 68.647 -2.500 RESID 70 (T): H 7.909 7.909 7.678 0.231 RESID 71 (M): N 119.518 119.518 120.305 -0.787 RESID 71 (M): HA 3.881 3.881 4.303 -0.422 RESID 71 (M): CA 56.106 56.106 56.997 -0.891 RESID 71 (M): CB 29.595 29.595 32.580 -2.985 RESID 71 (M): H 7.120 7.120 7.530 -0.410 RESID 72 (M): N 116.280 116.280 119.366 -3.086 RESID 72 (M): HA 3.817 3.817 4.306 -0.489 RESID 72 (M): CA 55.111 55.111 58.083 -2.971 RESID 72 (M): CB 27.892 27.892 32.101 -4.209 RESID 72 (M): H 7.737 7.737 7.376 0.361 RESID 73 (A): N 119.984 119.984 118.842 1.142 RESID 73 (A): HA 3.838 3.838 4.103 -0.265 RESID 73 (A): CA 51.812 51.812 54.139 -2.327 RESID 73 (A): CB 15.203 15.203 18.270 -3.067 RESID 73 (A): H 8.322 8.322 8.155 0.167 RESID 74 (R): N 116.354 116.354 118.951 -2.597 RESID 74 (R): HA 3.838 3.838 4.077 -0.239 RESID 74 (R): CA 55.957 55.957 59.231 -3.274 RESID 74 (R): CB 25.255 25.255 30.421 -5.166 RESID 74 (R): H 7.264 7.264 8.222 -0.958 RESID 75 (K): N 120.084 120.084 118.611 1.473 RESID 75 (K): HA 3.948 3.948 4.418 -0.470 RESID 75 (K): CA 54.859 54.859 57.786 -2.927 RESID 75 (K): CB 28.681 28.681 31.630 -2.949 RESID 75 (K): H 7.756 7.756 7.493 0.263 RESID 76 (M): N 117.139 117.139 118.674 -1.535 RESID 76 (M): HA 4.168 4.168 4.365 -0.197 RESID 76 (M): CA 54.704 54.704 56.640 -1.936 RESID 76 (M): CB 30.052 30.052 32.565 -2.513 RESID 76 (M): H 7.985 7.985 7.543 0.442 RESID 77 (K): N 116.614 116.614 117.877 -1.263 RESID 77 (K): HA 4.221 4.221 4.460 -0.239 RESID 77 (K): CA 53.184 53.184 55.547 -2.363 RESID 77 (K): CB 26.283 26.283 32.308 -6.025 RESID 77 (K): H 7.275 7.275 7.314 -0.039 RESID 78 (D): N 123.187 123.187 121.216 1.971 RESID 78 (D): HA 4.451 4.451 4.730 -0.279 RESID 78 (D): CA 51.732 51.732 53.984 -2.252 RESID 78 (D): CB 38.391 38.391 40.835 -2.444 RESID 78 (D): H 8.181 8.181 7.609 0.572 RESID 79 (T): N 114.325 114.325 112.075 2.250 RESID 79 (T): HA 4.034 4.034 4.032 0.002 RESID 79 (T): CA 61.322 61.322 63.287 -1.965 RESID 79 (T): CB 66.147 66.147 68.090 -1.943 RESID 79 (T): H 8.377 8.377 8.181 0.196 RESID 80 (D): N 120.844 120.844 121.971 -1.127 RESID 80 (D): HA 4.305 4.305 4.416 -0.111 RESID 80 (D): CA 51.672 51.672 55.323 -3.651 RESID 80 (D): CB 37.591 37.591 40.668 -3.077 RESID 80 (D): H 8.223 8.223 8.866 -0.643 RESID 81 (S): N 115.729 115.729 110.987 4.742 RESID 81 (S): HA 3.911 3.911 4.003 -0.092 RESID 81 (S): CA 57.939 57.939 60.230 -2.291 RESID 81 (S): CB 60.664 60.664 62.904 -2.240 RESID 81 (S): H 7.785 7.785 8.374 -0.589 RESID 82 (E): N 121.960 121.960 120.169 1.791 RESID 82 (E): HA 3.896 3.896 4.073 -0.177 RESID 82 (E): CA 56.829 56.829 58.886 -2.057 RESID 82 (E): CB 26.625 26.625 29.574 -2.949 RESID 82 (E): H 8.208 8.208 8.422 -0.214 RESID 83 (E): N 118.040 118.040 116.940 1.100 RESID 83 (E): HA 3.838 3.838 4.084 -0.246 RESID 83 (E): CA 55.945 55.945 58.648 -2.703 RESID 83 (E): CB 26.832 26.832 29.155 -2.323 RESID 83 (E): H 7.898 7.898 8.655 -0.757 RESID 84 (E): N 118.825 118.825 119.686 -0.861 RESID 84 (E): CA 54.758 54.758 58.655 -3.897 RESID 84 (E): CB 30.852 30.852 29.772 1.080 RESID 84 (E): H 8.154 8.154 7.452 0.702 RESID 85 (I): N 119.310 119.310 120.244 -0.934 RESID 85 (I): HA 3.767 3.767 3.901 -0.134 RESID 85 (I): CA 59.858 59.858 64.391 -4.533 RESID 85 (I): CB 35.649 35.649 37.897 -2.248 RESID 85 (I): H 7.793 7.793 7.431 0.362 RESID 86 (R): N 120.640 120.640 119.442 1.198 RESID 86 (R): HA 3.925 3.925 3.925 0.000 RESID 86 (R): CA 57.265 57.265 59.349 -2.084 RESID 86 (R): CB 26.854 26.854 29.235 -2.381 RESID 86 (R): H 8.177 8.177 7.947 0.230 RESID 87 (E): N 119.448 119.448 119.201 0.247 RESID 87 (E): HA 3.852 3.852 4.209 -0.357 RESID 87 (E): CA 56.643 56.643 58.213 -1.570 RESID 87 (E): CB 26.054 26.054 29.734 -3.680 RESID 87 (E): H 7.828 7.828 7.865 -0.037 RESID 88 (A): N 122.592 122.592 122.384 0.208 RESID 88 (A): HA 4.028 4.028 4.298 -0.270 RESID 88 (A): CA 52.596 52.596 54.724 -2.128 RESID 88 (A): CB 14.632 14.632 18.701 -4.069 RESID 88 (A): H 8.283 8.283 7.818 0.465 RESID 89 (F): N 119.245 119.245 119.378 -0.133 RESID 89 (F): HA 3.114 3.114 3.978 -0.864 RESID 89 (F): CA 59.545 59.545 61.034 -1.489 RESID 89 (F): CB 36.335 36.335 39.563 -3.228 RESID 89 (F): H 8.423 8.423 8.504 -0.081 RESID 90 (R): N 117.455 117.455 118.573 -1.118 RESID 90 (R): HA 3.849 3.849 4.310 -0.461 RESID 90 (R): CA 56.313 56.313 58.254 -1.940 RESID 90 (R): CB 27.197 27.197 28.964 -1.767 RESID 90 (R): H 7.840 7.840 7.731 0.108 RESID 91 (V): N 118.698 118.698 118.536 0.162 RESID 91 (V): HA 3.252 3.252 3.785 -0.533 RESID 91 (V): CA 63.333 63.333 64.606 -1.274 RESID 91 (V): CB 28.110 28.110 31.201 -3.091 RESID 91 (V): H 7.262 7.262 7.323 -0.061 RESID 92 (F): N 112.495 112.495 117.695 -5.200 RESID 92 (F): HA 3.934 3.934 4.253 -0.319 RESID 92 (F): CA 57.181 57.181 60.567 -3.386 RESID 92 (F): CB 39.419 39.419 39.690 -0.271 RESID 92 (F): H 6.693 6.693 7.323 -0.630 RESID 93 (D): N 117.214 117.214 118.430 -1.216 RESID 93 (D): HA 4.434 4.434 4.610 -0.176 RESID 93 (D): CA 49.781 49.781 52.391 -2.610 RESID 93 (D): CB 36.449 36.449 39.075 -2.626 RESID 93 (D): H 7.954 7.954 7.924 0.030 RESID 94 (K): N 125.565 125.565 124.003 1.562 RESID 94 (K): HA 3.779 3.779 4.263 -0.484 RESID 94 (K): CA 55.679 55.679 58.630 -2.950 RESID 94 (K): CB 29.595 29.595 32.546 -2.951 RESID 94 (K): H 7.671 7.671 8.016 -0.345 RESID 95 (D): N 114.041 114.041 116.415 -2.374 RESID 95 (D): HA 4.408 4.408 4.769 -0.361 RESID 95 (D): CA 50.213 50.213 53.855 -3.642 RESID 95 (D): CB 36.563 36.563 41.062 -4.499 RESID 95 (D): H 7.944 7.944 7.891 0.053 RESID 96 (G): N 108.849 108.849 108.121 0.728 RESID 96 (G): CA 44.199 44.199 46.035 -1.836 RESID 96 (G): H 7.529 7.529 7.564 -0.035 RESID 97 (N): N 119.410 119.410 119.628 -0.218 RESID 97 (N): HA 4.424 4.424 4.669 -0.245 RESID 97 (N): CA 49.683 49.683 53.312 -3.629 RESID 97 (N): CB 36.563 36.563 38.679 -2.116 RESID 97 (N): H 8.234 8.234 8.370 -0.136 RESID 98 (G): N 112.073 112.073 106.284 5.789 RESID 98 (G): CA 42.176 42.176 46.083 -3.907 RESID 98 (G): H 10.298 10.298 8.243 2.055 RESID 99 (Y): N 116.011 116.011 118.265 -2.254 RESID 99 (Y): HA 4.818 4.818 5.003 -0.185 RESID 99 (Y): CA 53.681 53.681 56.843 -3.162 RESID 99 (Y): CB 39.875 39.875 42.427 -2.552 RESID 99 (Y): H 7.497 7.497 7.696 -0.199 RESID 100 (I): N 126.793 126.793 122.118 4.675 RESID 100 (I): HA 4.423 4.423 4.166 0.257 RESID 100 (I): CA 58.629 58.629 60.874 -2.245 RESID 100 (I): CB 35.748 35.748 38.762 -3.014 RESID 100 (I): H 9.833 9.833 8.525 1.308 RESID 101 (S): N 123.825 123.825 123.685 0.140 RESID 101 (S): HA 4.657 4.657 4.620 0.037 RESID 101 (S): CA 53.060 53.060 58.127 -5.067 RESID 101 (S): CB 64.091 64.091 64.308 -0.217 RESID 101 (S): H 8.870 8.870 8.685 0.185 RESID 102 (A): N 122.909 122.909 126.644 -3.735 RESID 102 (A): HA 3.764 3.764 4.072 -0.308 RESID 102 (A): CA 53.050 53.050 55.017 -1.967 RESID 102 (A): CB 14.975 14.975 18.556 -3.581 RESID 102 (A): H 9.209 9.209 9.016 0.193 RESID 103 (A): N 118.692 118.692 120.809 -2.117 RESID 103 (A): HA 3.874 3.874 4.164 -0.290 RESID 103 (A): CA 52.485 52.485 54.960 -2.475 RESID 103 (A): CB 15.203 15.203 18.463 -3.260 RESID 103 (A): H 8.146 8.146 8.318 -0.172 RESID 104 (E): N 120.098 120.098 119.035 1.063 RESID 104 (E): HA 3.863 3.863 4.297 -0.434 RESID 104 (E): CA 56.575 56.575 59.051 -2.476 RESID 104 (E): CB 25.369 25.369 29.563 -4.194 RESID 104 (E): H 7.832 7.832 8.120 -0.288 RESID 105 (L): N 121.466 121.466 120.524 0.942 RESID 105 (L): HA 4.116 4.116 4.055 0.061 RESID 105 (L): CA 55.696 55.696 57.928 -2.232 RESID 105 (L): CB 38.962 38.962 42.016 -3.054 RESID 105 (L): H 8.300 8.300 7.649 0.651 RESID 106 (R): N 118.978 118.978 118.515 0.463 RESID 106 (R): HA 3.852 3.852 3.929 -0.077 RESID 106 (R): CA 57.434 57.434 59.037 -1.603 RESID 106 (R): CB 27.084 27.084 29.869 -2.785 RESID 106 (R): H 8.882 8.882 7.704 1.178 RESID 107 (H): N 118.543 118.543 118.334 0.209 RESID 107 (H): HA 4.200 4.200 4.291 -0.091 RESID 107 (H): CA 56.825 56.825 59.845 -3.020 RESID 107 (H): CB 26.740 26.740 29.504 -2.764 RESID 107 (H): H 7.991 7.991 7.614 0.377 RESID 108 (V): N 118.687 118.687 118.708 -0.021 RESID 108 (V): HA 3.092 3.092 3.735 -0.643 RESID 108 (V): CA 64.210 64.210 66.265 -2.055 RESID 108 (V): CB 28.910 28.910 31.558 -2.648 RESID 108 (V): H 7.425 7.425 7.622 -0.197 RESID 109 (M): N 115.725 115.725 117.275 -1.550 RESID 109 (M): HA 3.944 3.944 4.363 -0.419 RESID 109 (M): CA 55.212 55.212 57.395 -2.183 RESID 109 (M): CB 27.425 27.425 31.872 -4.447 RESID 109 (M): H 7.972 7.972 7.411 0.561 RESID 110 (T): N 116.999 116.999 115.780 1.219 RESID 110 (T): HA 3.852 3.852 4.585 -0.733 RESID 110 (T): CA 63.918 63.918 64.877 -0.959 RESID 110 (T): CB 65.844 65.844 68.539 -2.695 RESID 110 (T): H 8.691 8.691 8.579 0.112 RESID 111 (N): N 123.893 123.893 120.559 3.334 RESID 111 (N): HA 4.241 4.241 4.627 -0.386 RESID 111 (N): CA 52.949 52.949 55.439 -2.490 RESID 111 (N): CB 34.964 34.964 38.606 -3.642 RESID 111 (N): H 7.911 7.911 8.019 -0.108 RESID 112 (L): N 119.244 119.244 119.451 -0.207 RESID 112 (L): HA 4.072 4.072 4.294 -0.222 RESID 112 (L): CA 52.901 52.901 55.492 -2.591 RESID 112 (L): CB 39.533 39.533 42.323 -2.790 RESID 112 (L): H 7.618 7.618 7.584 0.034 RESID 113 (G): N 107.263 107.263 107.021 0.242 RESID 113 (G): CA 42.437 42.437 44.747 -2.310 RESID 113 (G): H 7.743 7.743 7.380 0.363 RESID 114 (E): N 120.073 120.073 119.076 0.997 RESID 114 (E): HA 4.290 4.290 4.619 -0.329 RESID 114 (E): CA 51.526 51.526 54.867 -3.341 RESID 114 (E): CB 27.539 27.539 33.040 -5.501 RESID 114 (E): H 7.857 7.857 7.854 0.003 RESID 115 (K): N 124.142 124.142 123.299 0.843 RESID 115 (K): HA 4.220 4.220 4.561 -0.341 RESID 115 (K): CA 52.894 52.894 55.326 -2.432 RESID 115 (K): CB 29.481 29.481 33.237 -3.756 RESID 115 (K): H 8.377 8.377 8.464 -0.087 RESID 116 (L): N 125.240 125.240 125.585 -0.345 RESID 116 (L): HA 4.472 4.472 4.644 -0.172 RESID 116 (L): CA 51.438 51.438 53.561 -2.123 RESID 116 (L): CB 40.675 40.675 44.934 -4.259 RESID 116 (L): H 8.002 8.002 8.439 -0.437 RESID 117 (T): N 113.520 113.520 112.422 1.098 RESID 117 (T): CA 57.922 57.922 60.747 -2.825 RESID 117 (T): CB 68.352 68.352 70.079 -1.727 RESID 117 (T): H 8.927 8.927 8.364 0.563 RESID 118 (D): N 120.859 120.859 120.066 0.793 RESID 118 (D): HA 4.043 4.043 4.363 -0.320 RESID 118 (D): CA 55.165 55.165 57.288 -2.123 RESID 118 (D): CB 36.774 36.774 40.768 -3.994 RESID 118 (D): H 8.754 8.754 8.711 0.043 RESID 119 (E): N 119.112 119.112 118.473 0.639 RESID 119 (E): HA 3.927 3.927 4.026 -0.099 RESID 119 (E): CA 57.190 57.190 59.027 -1.837 RESID 119 (E): CB 26.283 26.283 29.396 -3.113 RESID 119 (E): H 8.507 8.507 8.801 -0.294 RESID 120 (E): N 120.059 120.059 118.439 1.620 RESID 120 (E): HA 3.858 3.858 4.141 -0.283 RESID 120 (E): CA 56.459 56.459 58.633 -2.175 RESID 120 (E): CB 27.517 27.517 29.771 -2.254 RESID 120 (E): H 7.809 7.809 7.680 0.129 RESID 121 (V): N 120.512 120.512 119.289 1.223 RESID 121 (V): HA 3.472 3.472 3.753 -0.281 RESID 121 (V): CA 64.082 64.082 65.953 -1.871 RESID 121 (V): CB 28.567 28.567 31.655 -3.088 RESID 121 (V): H 7.898 7.898 7.221 0.677 RESID 122 (D): N 119.857 119.857 119.547 0.310 RESID 122 (D): HA 4.168 4.168 4.349 -0.181 RESID 122 (D): CA 54.906 54.906 57.724 -2.818 RESID 122 (D): CB 37.477 37.477 40.835 -3.358 RESID 122 (D): H 7.897 7.897 7.689 0.208 RESID 123 (E): N 119.630 119.630 118.628 1.002 RESID 123 (E): HA 3.838 3.838 4.132 -0.294 RESID 123 (E): CA 57.077 57.077 58.685 -1.608 RESID 123 (E): CB 26.169 26.169 29.679 -3.510 RESID 123 (E): H 7.963 7.963 7.762 0.201 RESID 124 (M): N 119.144 119.144 116.837 2.307 RESID 124 (M): HA 3.859 3.859 4.216 -0.357 RESID 124 (M): CA 56.508 56.508 58.636 -2.128 RESID 124 (M): CB 29.253 29.253 33.161 -3.908 RESID 124 (M): H 7.631 7.631 7.374 0.257 RESID 125 (I): N 117.557 117.557 120.090 -2.533 RESID 125 (I): HA 3.284 3.284 4.039 -0.755 RESID 125 (I): CA 61.139 61.139 65.157 -4.018 RESID 125 (I): CB 34.050 34.050 38.074 -4.024 RESID 125 (I): H 7.669 7.669 7.381 0.288 RESID 126 (R): N 118.414 118.414 118.776 -0.362 RESID 126 (R): HA 3.858 3.858 4.141 -0.283 RESID 126 (R): CA 56.802 56.802 58.605 -1.803 RESID 126 (R): CB 27.425 27.425 29.867 -2.442 RESID 126 (R): H 7.952 7.952 7.574 0.378 RESID 127 (E): N 116.143 116.143 118.083 -1.940 RESID 127 (E): HA 3.858 3.858 4.326 -0.468 RESID 127 (E): CA 56.215 56.215 57.900 -1.685 RESID 127 (E): CB 27.197 27.197 30.110 -2.913 RESID 127 (E): H 7.294 7.294 7.778 -0.484 RESID 128 (A): N 116.994 116.994 119.213 -2.219 RESID 128 (A): HA 4.453 4.453 4.625 -0.172 RESID 128 (A): CA 48.172 48.172 51.598 -3.426 RESID 128 (A): CB 19.772 19.772 21.081 -1.309 RESID 128 (A): H 7.110 7.110 7.306 -0.196 RESID 129 (D): N 117.846 117.846 121.382 -3.536 RESID 129 (D): HA 4.442 4.442 4.840 -0.398 RESID 129 (D): CA 51.633 51.633 54.345 -2.712 RESID 129 (D): CB 38.505 38.505 41.117 -2.612 RESID 129 (D): H 7.508 7.508 8.419 -0.911 RESID 130 (I): N 128.118 128.118 120.756 7.362 RESID 130 (I): HA 3.750 3.750 3.976 -0.226 RESID 130 (I): CA 60.583 60.583 63.804 -3.221 RESID 130 (I): CB 35.763 35.763 37.815 -2.051 RESID 130 (I): H 8.168 8.168 8.426 -0.258 RESID 131 (D): N 116.572 116.572 119.417 -2.845 RESID 131 (D): HA 4.296 4.296 4.553 -0.257 RESID 131 (D): CA 51.122 51.122 53.816 -2.694 RESID 131 (D): CB 37.477 37.477 40.569 -3.092 RESID 131 (D): H 8.136 8.136 7.985 0.151 RESID 132 (G): N 108.411 108.411 109.155 -0.744 RESID 132 (G): CA 44.507 44.507 45.972 -1.465 RESID 132 (G): H 7.460 7.460 8.344 -0.884 RESID 133 (D): N 120.424 120.424 120.076 0.348 RESID 133 (D): HA 4.296 4.296 4.490 -0.194 RESID 133 (D): CA 50.853 50.853 53.759 -2.906 RESID 133 (D): H 8.177 8.177 8.126 0.051 RESID 134 (G): N 112.396 112.396 106.868 5.528 RESID 134 (G): CA 43.053 43.053 45.283 -2.230 RESID 134 (G): H 10.043 10.043 7.853 2.190 RESID 135 (Q): N 115.588 115.588 118.583 -2.995 RESID 135 (Q): HA 4.804 4.804 5.079 -0.275 RESID 135 (Q): CA 50.415 50.415 53.752 -3.337 RESID 135 (Q): CB 30.281 30.281 33.482 -3.201 RESID 135 (Q): H 7.866 7.866 7.634 0.232 RESID 136 (V): N 124.910 124.910 120.401 4.509 RESID 136 (V): HA 4.999 4.999 4.481 0.518 RESID 136 (V): CA 58.707 58.707 60.398 -1.691 RESID 136 (V): CB 31.080 31.080 33.253 -2.173 RESID 136 (V): H 8.856 8.856 8.464 0.392 RESID 137 (N): N 129.009 129.009 122.746 6.263 RESID 137 (N): HA 5.173 5.173 4.823 0.350 RESID 137 (N): CA 48.083 48.083 51.678 -3.595 RESID 137 (N): CB 35.634 35.634 40.908 -5.274 RESID 137 (N): H 9.390 9.390 8.648 0.742 RESID 138 (Y): N 118.471 118.471 120.611 -2.140 RESID 138 (Y): HA 4.478 4.478 4.092 0.386 RESID 138 (Y): CA 59.799 59.799 60.634 -0.835 RESID 138 (Y): CB 35.535 35.535 37.051 -1.516 RESID 138 (Y): H 8.075 8.075 8.185 -0.110 RESID 139 (E): N 118.535 118.535 118.772 -0.237 RESID 139 (E): HA 3.838 3.838 3.964 -0.126 RESID 139 (E): CA 57.532 57.532 59.195 -1.663 RESID 139 (E): CB 25.940 25.940 28.450 -2.510 RESID 139 (E): H 7.925 7.925 7.950 -0.025 RESID 140 (E): N 119.583 119.583 119.183 0.400 RESID 140 (E): HA 3.849 3.849 4.186 -0.337 RESID 140 (E): CA 56.082 56.082 58.360 -2.278 RESID 140 (E): CB 26.511 26.511 29.239 -2.728 RESID 140 (E): H 8.664 8.664 8.399 0.265 RESID 141 (F): N 123.810 123.810 120.758 3.052 RESID 141 (F): HA 3.721 3.721 4.193 -0.472 RESID 141 (F): CA 59.092 59.092 61.461 -2.369 RESID 141 (F): CB 37.705 37.705 39.236 -1.531 RESID 141 (F): H 8.395 8.395 8.059 0.336 RESID 142 (V): N 118.551 118.551 118.462 0.089 RESID 142 (V): HA 3.092 3.092 3.620 -0.528 RESID 142 (V): CA 64.182 64.182 66.652 -2.470 RESID 142 (V): CB 28.796 28.796 31.894 -3.098 RESID 142 (V): H 8.484 8.484 7.945 0.539 RESID 143 (Q): N 119.672 119.672 117.835 1.837 RESID 143 (Q): HA 3.838 3.838 4.064 -0.226 RESID 143 (Q): CA 56.273 56.273 58.219 -1.946 RESID 143 (Q): CB 24.912 24.912 28.584 -3.672 RESID 143 (Q): H 7.803 7.803 7.511 0.292 RESID 144 (M): N 116.710 116.710 117.866 -1.156 RESID 144 (M): HA 3.943 3.943 4.235 -0.292 RESID 144 (M): CA 55.387 55.387 56.794 -1.407 RESID 144 (M): CB 29.709 29.709 32.531 -2.821 RESID 144 (M): H 7.322 7.322 7.508 -0.186 RESID 145 (M): N 114.879 114.879 114.296 0.583 RESID 145 (M): HA 4.062 4.062 4.430 -0.368 RESID 145 (M): CA 53.291 53.291 57.157 -3.866 RESID 145 (M): CB 29.253 29.253 31.677 -2.424 RESID 145 (M): H 7.467 7.467 7.415 0.052 RESID 146 (T): N 108.698 108.698 113.610 -4.912 RESID 146 (T): HA 4.136 4.136 4.328 -0.192 RESID 146 (T): CA 59.201 59.201 61.033 -1.832 RESID 146 (T): CB 67.404 67.404 69.260 -1.856 RESID 146 (T): H 7.551 7.551 7.743 -0.192 RESID 147 (A): N 126.669 126.669 125.196 1.473 RESID 147 (A): HA 4.145 4.145 4.353 -0.208 RESID 147 (A): CA 50.073 50.073 52.350 -2.277 RESID 147 (A): CB 16.345 16.345 19.514 -3.169 RESID 147 (A): H 7.596 7.596 7.057 0.539 N HA C CA CB H RESID 3 (Q): 1.231 -0.404 ----- -2.436 ----- 0.272 RESID 4 (L): -1.497 -0.153 ----- -3.106 -2.964 -0.987 RESID 5 (T): -2.357 -0.341 ----- -3.747 -1.852 0.135 RESID 6 (E): -0.193 -0.358 ----- -1.388 -2.734 0.098 RESID 7 (E): 0.327 -0.311 ----- -1.648 -3.406 0.123 RESID 8 (Q): 1.675 -0.576 ----- -1.268 -2.466 -0.312 RESID 9 (I): 0.910 -0.224 ----- 0.293 ----- -0.208 RESID 10 (A): 0.315 -0.240 ----- -2.485 -3.197 0.469 RESID 11 (E): -0.174 -0.319 ----- -1.972 -2.565 -0.140 RESID 12 (F): -3.436 0.081 ----- -2.210 -3.965 0.668 RESID 13 (K): 4.021 -0.072 ----- -2.264 -6.043 1.216 RESID 14 (E): 2.069 -0.328 ----- -2.569 -3.658 0.022 RESID 15 (A): 1.327 -0.407 ----- -1.488 -3.156 0.053 RESID 16 (F): 0.199 -1.047 ----- -0.555 -3.015 0.367 RESID 17 (S): 0.406 -0.415 ----- -1.602 -2.549 0.124 RESID 18 (L): -0.687 -0.241 ----- -2.494 -3.910 -0.062 RESID 19 (F): -0.512 ----- ----- -2.060 ----- -0.383 RESID 20 (D): -2.851 -0.580 ----- -3.221 -3.844 -0.058 RESID 21 (K): 2.985 -0.334 ----- -1.988 -2.751 -0.526 RESID 22 (D): -4.608 -0.250 ----- -4.407 -5.198 -0.268 RESID 23 (G): 0.851 ----- ----- -1.348 ----- -0.795 RESID 24 (D): 0.270 -0.394 ----- -3.120 -4.223 0.077 RESID 25 (G): 3.058 ----- ----- -2.724 ----- 1.982 RESID 26 (T): -0.367 -0.354 ----- -3.821 -2.504 -0.877 RESID 27 (I): 1.756 0.169 ----- -1.804 -1.052 1.136 RESID 28 (T): -6.639 -0.360 ----- -5.784 -0.409 0.082 RESID 29 (T): -3.436 -0.330 ----- -2.672 -3.314 0.257 RESID 30 (K): -0.178 -0.188 ----- -2.799 -1.802 -1.061 RESID 31 (E): 1.517 -0.250 ----- -2.082 -2.270 -0.487 RESID 32 (L): -1.138 -0.206 ----- -2.200 -2.264 0.567 RESID 33 (G): 0.678 ----- ----- -1.529 ----- 0.915 RESID 34 (T): -1.368 -0.113 ----- -1.758 -2.713 0.258 RESID 35 (V): 1.225 -0.431 ----- -1.040 -3.023 -0.163 RESID 36 (M): -2.328 -0.378 ----- 0.044 -3.300 0.484 RESID 37 (R): 0.184 0.206 ----- -2.020 -3.624 0.496 RESID 38 (S): 3.812 ----- ----- ----- ----- 0.282 RESID 39 (L): -1.558 -0.322 ----- -3.969 -3.958 -0.557 RESID 40 (G): 2.102 ----- ----- -1.949 ----- -0.031 RESID 41 (Q): -1.206 -0.301 ----- -3.413 -4.736 0.143 RESID 42 (N): -5.899 -0.123 ----- -2.918 -3.108 -0.068 RESID 44 (T): -1.786 -0.268 ----- -2.660 -2.458 0.550 RESID 45 (E): -0.822 -0.211 ----- -1.887 -3.675 -0.139 RESID 46 (A): -1.157 -0.384 ----- -2.168 -2.893 0.003 RESID 47 (E): 1.049 -0.320 ----- -1.968 -2.742 -0.920 RESID 48 (L): 0.582 -0.115 ----- -2.299 -2.422 0.819 RESID 49 (Q): 0.873 -0.089 ----- -2.286 -1.896 -0.014 RESID 50 (D): -1.447 -0.268 ----- -1.980 -3.664 0.001 RESID 51 (M): 2.825 -0.326 ----- -0.098 -2.864 0.339 RESID 52 (I): -3.658 -0.286 ----- -2.889 -3.563 0.057 RESID 53 (N): 2.970 -0.215 ----- -2.603 -3.174 0.357 RESID 54 (E): -1.992 -0.388 ----- -2.721 -4.214 -0.054 RESID 55 (V): -2.167 -0.083 ----- -4.183 -2.180 -0.359 RESID 56 (D): -2.758 -0.118 ----- -4.025 -3.802 -0.347 RESID 57 (A): 2.184 -0.091 ----- -2.560 ----- -0.593 RESID 58 (D): -3.024 -0.213 ----- -5.004 -5.335 -0.006 RESID 59 (G): 0.513 ----- ----- -1.021 ----- -1.213 RESID 60 (N): -0.189 -0.363 ----- -3.263 -6.040 -0.353 RESID 61 (G): 2.663 ----- ----- -2.697 ----- 1.561 RESID 62 (T): -3.323 -0.366 ----- -3.244 -1.869 -0.413 RESID 63 (I): -0.813 0.422 ----- -2.694 -3.645 0.235 RESID 64 (D): 1.622 0.030 ----- -3.783 -3.705 0.322 RESID 65 (F): 2.878 -0.569 ----- -0.361 ----- 0.563 RESID 67 (E): 1.753 -0.511 ----- -0.661 -1.974 -1.326 RESID 68 (F): 3.029 -0.759 ----- -2.884 -2.225 0.355 RESID 69 (L): 1.180 0.086 ----- -1.710 -2.237 0.916 RESID 70 (T): -0.965 -0.155 ----- -2.072 -2.500 0.231 RESID 71 (M): -0.787 -0.422 ----- -0.891 -2.985 -0.410 RESID 72 (M): -3.086 -0.489 ----- -2.971 -4.209 0.361 RESID 73 (A): 1.142 -0.265 ----- -2.327 -3.067 0.167 RESID 74 (R): -2.597 -0.239 ----- -3.274 -5.166 -0.958 RESID 75 (K): 1.473 -0.470 ----- -2.927 -2.949 0.263 RESID 76 (M): -1.535 -0.197 ----- -1.936 -2.513 0.442 RESID 77 (K): -1.263 -0.239 ----- -2.363 -6.025 -0.039 RESID 78 (D): 1.971 -0.279 ----- -2.252 -2.444 0.572 RESID 79 (T): 2.250 0.002 ----- -1.965 -1.943 0.196 RESID 80 (D): -1.127 -0.111 ----- -3.651 -3.077 -0.643 RESID 81 (S): 4.742 -0.092 ----- -2.291 -2.240 -0.589 RESID 82 (E): 1.791 -0.177 ----- -2.057 -2.949 -0.214 RESID 83 (E): 1.100 -0.246 ----- -2.703 -2.323 -0.757 RESID 84 (E): -0.861 ----- ----- -3.897 1.080 0.702 RESID 85 (I): -0.934 -0.134 ----- -4.533 -2.248 0.362 RESID 86 (R): 1.198 0.000 ----- -2.084 -2.381 0.230 RESID 87 (E): 0.247 -0.357 ----- -1.570 -3.680 -0.037 RESID 88 (A): 0.208 -0.270 ----- -2.128 -4.069 0.465 RESID 89 (F): -0.133 -0.864 ----- -1.489 -3.228 -0.081 RESID 90 (R): -1.118 -0.461 ----- -1.940 -1.767 0.108 RESID 91 (V): 0.162 -0.533 ----- -1.274 -3.091 -0.061 RESID 92 (F): -5.200 -0.319 ----- -3.386 -0.271 -0.630 RESID 93 (D): -1.216 -0.176 ----- -2.610 -2.626 0.030 RESID 94 (K): 1.562 -0.484 ----- -2.950 -2.951 -0.345 RESID 95 (D): -2.374 -0.361 ----- -3.642 -4.499 0.053 RESID 96 (G): 0.728 ----- ----- -1.836 ----- -0.035 RESID 97 (N): -0.218 -0.245 ----- -3.629 -2.116 -0.136 RESID 98 (G): 5.789 ----- ----- -3.907 ----- 2.055 RESID 99 (Y): -2.254 -0.185 ----- -3.162 -2.552 -0.199 RESID 100 (I): 4.675 0.257 ----- -2.245 -3.014 1.308 RESID 101 (S): 0.140 0.037 ----- -5.067 -0.217 0.185 RESID 102 (A): -3.735 -0.308 ----- -1.967 -3.581 0.193 RESID 103 (A): -2.117 -0.290 ----- -2.475 -3.260 -0.172 RESID 104 (E): 1.063 -0.434 ----- -2.476 -4.194 -0.288 RESID 105 (L): 0.942 0.061 ----- -2.232 -3.054 0.651 RESID 106 (R): 0.463 -0.077 ----- -1.603 -2.785 1.178 RESID 107 (H): 0.209 -0.091 ----- -3.020 -2.764 0.377 RESID 108 (V): -0.021 -0.643 ----- -2.055 -2.648 -0.197 RESID 109 (M): -1.550 -0.419 ----- -2.183 -4.447 0.561 RESID 110 (T): 1.219 -0.733 ----- -0.959 -2.695 0.112 RESID 111 (N): 3.334 -0.386 ----- -2.490 -3.642 -0.108 RESID 112 (L): -0.207 -0.222 ----- -2.591 -2.790 0.034 RESID 113 (G): 0.242 ----- ----- -2.310 ----- 0.363 RESID 114 (E): 0.997 -0.329 ----- -3.341 -5.501 0.003 RESID 115 (K): 0.843 -0.341 ----- -2.432 -3.756 -0.087 RESID 116 (L): -0.345 -0.172 ----- -2.123 -4.259 -0.437 RESID 117 (T): 1.098 ----- ----- -2.825 -1.727 0.563 RESID 118 (D): 0.793 -0.320 ----- -2.123 -3.994 0.043 RESID 119 (E): 0.639 -0.099 ----- -1.837 -3.113 -0.294 RESID 120 (E): 1.620 -0.283 ----- -2.175 -2.254 0.129 RESID 121 (V): 1.223 -0.281 ----- -1.871 -3.088 0.677 RESID 122 (D): 0.310 -0.181 ----- -2.818 -3.358 0.208 RESID 123 (E): 1.002 -0.294 ----- -1.608 -3.510 0.201 RESID 124 (M): 2.307 -0.357 ----- -2.128 -3.908 0.257 RESID 125 (I): -2.533 -0.755 ----- -4.018 -4.024 0.288 RESID 126 (R): -0.362 -0.283 ----- -1.803 -2.442 0.378 RESID 127 (E): -1.940 -0.468 ----- -1.685 -2.913 -0.484 RESID 128 (A): -2.219 -0.172 ----- -3.426 -1.309 -0.196 RESID 129 (D): -3.536 -0.398 ----- -2.712 -2.612 -0.911 RESID 130 (I): 7.362 -0.226 ----- -3.221 -2.051 -0.258 RESID 131 (D): -2.845 -0.257 ----- -2.694 -3.092 0.151 RESID 132 (G): -0.744 ----- ----- -1.465 ----- -0.884 RESID 133 (D): 0.348 -0.194 ----- -2.906 ----- 0.051 RESID 134 (G): 5.528 ----- ----- -2.230 ----- 2.190 RESID 135 (Q): -2.995 -0.275 ----- -3.337 -3.201 0.232 RESID 136 (V): 4.509 0.518 ----- -1.691 -2.173 0.392 RESID 137 (N): 6.263 0.350 ----- -3.595 -5.274 0.742 RESID 138 (Y): -2.140 0.386 ----- -0.835 -1.516 -0.110 RESID 139 (E): -0.237 -0.126 ----- -1.663 -2.510 -0.025 RESID 140 (E): 0.400 -0.337 ----- -2.278 -2.728 0.265 RESID 141 (F): 3.052 -0.472 ----- -2.369 -1.531 0.336 RESID 142 (V): 0.089 -0.528 ----- -2.470 -3.098 0.539 RESID 143 (Q): 1.837 -0.226 ----- -1.946 -3.672 0.292 RESID 144 (M): -1.156 -0.292 ----- -1.407 -2.821 -0.186 RESID 145 (M): 0.583 -0.368 ----- -3.866 -2.424 0.052 RESID 146 (T): -4.912 -0.192 ----- -1.832 -1.856 -0.192 RESID 147 (A): 1.473 -0.208 ----- -2.277 -3.169 0.539 DATA CS_STAT_INFO N RMS: 2.342 ppm Count: 144 Average Difference: -0.076 +/- 2.349 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 151 Average Difference: 0.216 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.615 ppm Count: 143 Average Difference: 2.424 +/- 0.984 ppm DATA CS_STAT_INFO CB RMS: 3.218 ppm Count: 126 Average Difference: 3.018 +/- 1.121 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 144 Average Difference: -0.093 +/- 0.570 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.442 120.442 118.898 1.544 RESID 2 (D): HA 4.453 4.453 4.759 -0.306 RESID 2 (D): CA 51.929 51.929 54.422 -2.493 RESID 2 (D): CB 38.505 38.505 42.206 -3.701 RESID 2 (D): H 8.521 8.521 8.568 -0.047 RESID 3 (Q): N 119.769 119.769 120.881 -1.112 RESID 3 (Q): HA 4.218 4.218 4.516 -0.298 RESID 3 (Q): CA 52.686 52.686 55.141 -2.455 RESID 3 (Q): H 8.199 8.199 8.019 0.180 RESID 4 (L): N 120.939 120.939 123.547 -2.608 RESID 4 (L): HA 4.483 4.483 4.613 -0.130 RESID 4 (L): CA 51.584 51.584 54.346 -2.762 RESID 4 (L): CB 40.561 40.561 42.872 -2.311 RESID 4 (L): H 7.510 7.510 8.400 -0.890 RESID 5 (T): N 112.777 112.777 113.229 -0.452 RESID 5 (T): HA 4.253 4.253 4.538 -0.285 RESID 5 (T): CA 57.873 57.873 61.156 -3.283 RESID 5 (T): CB 68.203 68.203 70.248 -2.045 RESID 5 (T): H 8.576 8.576 8.023 0.553 RESID 6 (E): N 120.254 120.254 120.093 0.161 RESID 6 (E): HA 3.794 3.794 4.018 -0.224 RESID 6 (E): CA 57.645 57.645 59.127 -1.482 RESID 6 (E): CB 26.286 26.286 29.249 -2.963 RESID 6 (E): H 8.874 8.874 8.754 0.120 RESID 7 (E): N 119.637 119.637 119.450 0.187 RESID 7 (E): HA 3.896 3.896 4.146 -0.250 RESID 7 (E): CA 57.176 57.176 58.974 -1.798 RESID 7 (E): CB 26.054 26.054 29.477 -3.423 RESID 7 (E): H 8.536 8.536 8.211 0.325 RESID 8 (Q): N 120.086 120.086 118.588 1.498 RESID 8 (Q): HA 3.838 3.838 4.442 -0.604 RESID 8 (Q): CA 56.411 56.411 57.916 -1.505 RESID 8 (Q): CB 26.625 26.625 29.085 -2.460 RESID 8 (Q): H 7.499 7.499 7.822 -0.323 RESID 9 (I): N 120.295 120.295 119.610 0.685 RESID 9 (I): HA 3.667 3.667 3.815 -0.148 RESID 9 (I): CA 64.046 64.046 63.797 0.249 RESID 9 (I): H 8.405 8.405 8.835 -0.430 RESID 10 (A): N 121.503 121.503 121.034 0.469 RESID 10 (A): HA 3.911 3.911 4.142 -0.231 RESID 10 (A): CA 52.657 52.657 55.217 -2.560 RESID 10 (A): CB 14.975 14.975 18.182 -3.207 RESID 10 (A): H 7.949 7.949 7.601 0.348 RESID 11 (E): N 118.352 118.352 118.505 -0.153 RESID 11 (E): HA 3.838 3.838 4.118 -0.280 RESID 11 (E): CA 56.673 56.673 58.777 -2.104 RESID 11 (E): CB 26.968 26.968 29.521 -2.553 RESID 11 (E): H 7.700 7.700 7.867 -0.167 RESID 12 (F): N 117.277 117.277 120.265 -2.988 RESID 12 (F): HA 4.477 4.477 4.235 0.242 RESID 12 (F): CA 59.655 59.655 61.814 -2.159 RESID 12 (F): CB 35.535 35.535 39.190 -3.655 RESID 12 (F): H 8.211 8.211 7.455 0.756 RESID 13 (K): N 122.928 122.928 118.642 4.286 RESID 13 (K): HA 3.925 3.925 3.936 -0.011 RESID 13 (K): CA 57.154 57.154 59.515 -2.361 RESID 13 (K): CB 26.169 26.169 32.200 -6.030 RESID 13 (K): H 8.925 8.925 7.733 1.192 RESID 14 (E): N 119.706 119.706 118.307 1.399 RESID 14 (E): HA 3.858 3.858 4.128 -0.270 RESID 14 (E): CA 56.336 56.336 58.699 -2.363 RESID 14 (E): CB 26.283 26.283 29.824 -3.541 RESID 14 (E): H 7.824 7.824 7.779 0.045 RESID 15 (A): N 123.880 123.880 121.695 2.185 RESID 15 (A): HA 3.867 3.867 4.192 -0.325 RESID 15 (A): CA 52.835 52.835 54.217 -1.382 RESID 15 (A): CB 15.203 15.203 18.321 -3.118 RESID 15 (A): H 8.124 8.124 8.025 0.099 RESID 16 (F): N 118.972 118.972 119.352 -0.380 RESID 16 (F): HA 3.132 3.132 4.209 -1.077 RESID 16 (F): CA 58.983 58.983 59.604 -0.621 RESID 16 (F): CB 36.449 36.449 39.638 -3.188 RESID 16 (F): H 8.446 8.446 7.960 0.486 RESID 17 (S): N 114.737 114.737 113.790 0.947 RESID 17 (S): HA 3.902 3.902 4.336 -0.434 RESID 17 (S): CA 58.999 58.999 60.625 -1.626 RESID 17 (S): CB 60.436 60.436 63.111 -2.675 RESID 17 (S): H 7.874 7.874 7.820 0.054 RESID 18 (L): N 120.225 120.225 121.205 -0.980 RESID 18 (L): HA 3.785 3.785 4.073 -0.288 RESID 18 (L): CA 54.729 54.729 56.965 -2.236 RESID 18 (L): CB 38.162 38.162 42.209 -4.047 RESID 18 (L): H 7.183 7.183 7.337 -0.154 RESID 19 (F): N 112.357 112.357 113.352 -0.995 RESID 19 (F): CA 56.424 56.424 58.465 -2.041 RESID 19 (F): H 6.977 6.977 7.462 -0.485 RESID 20 (D): N 117.274 117.274 120.340 -3.066 RESID 20 (D): HA 4.432 4.432 4.948 -0.516 RESID 20 (D): CA 49.512 49.512 53.230 -3.718 RESID 20 (D): CB 36.677 36.677 39.938 -3.261 RESID 20 (D): H 7.446 7.446 7.641 -0.195 RESID 21 (K): N 124.296 124.296 120.866 3.430 RESID 21 (K): HA 3.838 3.838 4.204 -0.366 RESID 21 (K): CA 55.679 55.679 57.638 -1.959 RESID 21 (K): CB 29.595 29.595 32.302 -2.707 RESID 21 (K): H 7.520 7.520 8.070 -0.550 RESID 22 (D): N 113.761 113.761 118.671 -4.910 RESID 22 (D): HA 4.434 4.434 4.719 -0.285 RESID 22 (D): CA 50.061 50.061 54.868 -4.807 RESID 22 (D): CB 36.563 36.563 41.536 -4.973 RESID 22 (D): H 7.819 7.819 7.986 -0.167 RESID 23 (G): N 108.838 108.838 107.061 1.777 RESID 23 (G): CA 44.305 44.305 45.937 -1.632 RESID 23 (G): H 7.497 7.497 8.119 -0.622 RESID 24 (D): N 120.790 120.790 119.716 1.074 RESID 24 (D): HA 4.350 4.350 4.795 -0.445 RESID 24 (D): CA 50.853 50.853 53.960 -3.107 RESID 24 (D): CB 37.363 37.363 41.536 -4.173 RESID 24 (D): H 8.312 8.312 8.570 -0.258 RESID 25 (G): N 112.499 112.499 109.340 3.159 RESID 25 (G): CA 42.420 42.420 45.245 -2.825 RESID 25 (G): H 10.352 10.352 8.187 2.165 RESID 26 (T): N 111.781 111.781 112.168 -0.387 RESID 26 (T): HA 5.316 5.316 4.885 0.431 RESID 26 (T): CA 56.878 56.878 61.016 -4.138 RESID 26 (T): CB 70.031 70.031 72.215 -2.184 RESID 26 (T): H 8.018 8.018 9.021 -1.003 RESID 27 (I): N 126.162 126.162 124.038 2.124 RESID 27 (I): HA 4.658 4.658 4.400 0.258 RESID 27 (I): CA 58.477 58.477 60.206 -1.728 RESID 27 (I): CB 37.572 37.572 38.226 -0.654 RESID 27 (I): H 9.769 9.769 8.733 1.036 RESID 28 (T): N 116.311 116.311 120.515 -4.204 RESID 28 (T): HA 4.669 4.669 4.579 0.090 RESID 28 (T): CA 56.878 56.878 62.682 -5.804 RESID 28 (T): CB 69.688 69.688 70.045 -0.357 RESID 28 (T): H 8.302 8.302 7.922 0.380 RESID 29 (T): N 112.465 112.465 115.172 -2.707 RESID 29 (T): HA 3.633 3.633 4.037 -0.404 RESID 29 (T): CA 63.820 63.820 66.794 -2.974 RESID 29 (T): CB 65.160 65.160 68.706 -3.546 RESID 29 (T): H 9.078 9.078 8.959 0.119 RESID 30 (K): N 120.792 120.792 120.722 0.070 RESID 30 (K): HA 3.955 3.955 4.167 -0.212 RESID 30 (K): CA 56.569 56.569 58.836 -2.267 RESID 30 (K): CB 29.595 29.595 31.261 -1.666 RESID 30 (K): H 7.467 7.467 8.374 -0.907 RESID 31 (E): N 121.359 121.359 119.175 2.184 RESID 31 (E): HA 3.906 3.906 4.193 -0.287 RESID 31 (E): CA 56.677 56.677 59.305 -2.628 RESID 31 (E): CB 27.082 27.082 29.359 -2.277 RESID 31 (E): H 7.574 7.574 8.345 -0.771 RESID 32 (L): N 120.087 120.087 120.958 -0.871 RESID 32 (L): HA 4.057 4.057 4.323 -0.266 RESID 32 (L): CA 55.572 55.572 57.705 -2.133 RESID 32 (L): CB 39.852 39.852 42.191 -2.339 RESID 32 (L): H 8.712 8.712 7.867 0.845 RESID 33 (G): N 105.634 105.634 105.028 0.606 RESID 33 (G): CA 45.637 45.637 47.289 -1.652 RESID 33 (G): H 8.696 8.696 7.842 0.854 RESID 34 (T): N 117.265 117.265 118.553 -1.288 RESID 34 (T): HA 3.810 3.810 4.002 -0.192 RESID 34 (T): CA 64.259 64.259 66.585 -2.326 RESID 34 (T): CB 66.033 66.033 68.567 -2.534 RESID 34 (T): H 7.785 7.785 7.661 0.124 RESID 35 (V): N 121.498 121.498 120.731 0.767 RESID 35 (V): HA 3.401 3.401 3.846 -0.445 RESID 35 (V): CA 64.308 64.308 65.325 -1.017 RESID 35 (V): CB 28.796 28.796 31.681 -2.885 RESID 35 (V): H 7.268 7.268 7.466 -0.198 RESID 36 (M): N 117.302 117.302 118.297 -0.995 RESID 36 (M): HA 3.842 3.842 4.239 -0.397 RESID 36 (M): CA 56.606 56.606 58.287 -1.681 RESID 36 (M): CB 28.453 28.453 32.557 -4.104 RESID 36 (M): H 8.487 8.487 7.655 0.832 RESID 37 (R): N 118.262 118.262 118.365 -0.103 RESID 37 (R): HA 4.657 4.657 4.402 0.255 RESID 37 (R): CA 56.480 56.480 58.728 -2.248 RESID 37 (R): CB 26.740 26.740 30.474 -3.734 RESID 37 (R): H 8.330 8.330 7.878 0.452 RESID 38 (S): N 117.873 117.873 112.901 4.972 RESID 38 (S): H 7.815 7.815 7.513 0.302 RESID 39 (L): N 117.970 117.970 119.606 -1.636 RESID 39 (L): HA 4.072 4.072 4.319 -0.247 RESID 39 (L): CA 51.438 51.438 55.360 -3.922 RESID 39 (L): CB 38.162 38.162 42.154 -3.992 RESID 39 (L): H 7.326 7.326 7.491 -0.165 RESID 40 (G): N 106.755 106.755 105.017 1.738 RESID 40 (G): CA 42.664 42.664 44.612 -1.948 RESID 40 (G): H 7.636 7.636 7.657 -0.021 RESID 41 (Q): N 118.316 118.316 119.374 -1.058 RESID 41 (Q): HA 4.285 4.285 4.588 -0.303 RESID 41 (Q): CA 50.853 50.853 54.174 -3.321 RESID 41 (Q): CB 27.311 27.311 32.211 -4.900 RESID 41 (Q): H 7.827 7.827 7.706 0.121 RESID 42 (N): N 115.866 115.866 121.610 -5.744 RESID 42 (N): HA 5.013 5.013 4.960 0.053 RESID 42 (N): CA 48.562 48.562 51.913 -3.351 RESID 42 (N): CB 36.318 36.318 38.969 -2.651 RESID 42 (N): H 8.557 8.557 8.543 0.014 RESID 44 (T): N 113.035 113.035 117.713 -4.678 RESID 44 (T): HA 4.296 4.296 4.542 -0.246 RESID 44 (T): CA 57.922 57.922 59.850 -1.928 RESID 44 (T): CB 68.317 68.317 71.732 -3.415 RESID 44 (T): H 8.694 8.694 8.211 0.483 RESID 45 (E): N 120.283 120.283 121.843 -1.560 RESID 45 (E): HA 3.896 3.896 4.035 -0.139 RESID 45 (E): CA 57.356 57.356 59.824 -2.468 RESID 45 (E): CB 25.716 25.716 29.256 -3.539 RESID 45 (E): H 8.687 8.687 8.986 -0.299 RESID 46 (A): N 120.685 120.685 122.183 -1.498 RESID 46 (A): HA 3.870 3.870 4.166 -0.296 RESID 46 (A): CA 52.316 52.316 54.507 -2.191 RESID 46 (A): CB 15.089 15.089 18.102 -3.014 RESID 46 (A): H 8.153 8.153 8.088 0.065 RESID 47 (E): N 118.546 118.546 118.816 -0.270 RESID 47 (E): HA 3.859 3.859 4.176 -0.317 RESID 47 (E): CA 56.508 56.508 58.373 -1.865 RESID 47 (E): CB 26.740 26.740 28.887 -2.147 RESID 47 (E): H 7.554 7.554 8.219 -0.665 RESID 48 (L): N 120.085 120.085 120.469 -0.384 RESID 48 (L): HA 3.940 3.940 4.001 -0.061 RESID 48 (L): CA 55.368 55.368 57.828 -2.460 RESID 48 (L): CB 39.419 39.419 41.983 -2.563 RESID 48 (L): H 8.247 8.247 8.353 -0.106 RESID 49 (Q): N 118.119 118.119 117.947 0.172 RESID 49 (Q): HA 3.913 3.913 4.028 -0.115 RESID 49 (Q): CA 56.703 56.703 58.739 -2.035 RESID 49 (Q): CB 26.397 26.397 28.400 -2.003 RESID 49 (Q): H 7.891 7.891 7.701 0.190 RESID 50 (D): N 119.263 119.263 120.906 -1.643 RESID 50 (D): HA 4.179 4.179 4.427 -0.248 RESID 50 (D): CA 54.876 54.876 57.070 -2.194 RESID 50 (D): CB 37.248 37.248 40.845 -3.597 RESID 50 (D): H 7.803 7.803 7.561 0.242 RESID 51 (M): N 120.178 120.178 118.511 1.667 RESID 51 (M): HA 3.966 3.966 4.196 -0.230 RESID 51 (M): CA 57.074 57.074 56.764 0.310 RESID 51 (M): CB 29.975 29.975 32.624 -2.649 RESID 51 (M): H 7.831 7.831 7.397 0.434 RESID 52 (I): N 116.856 116.856 120.456 -3.600 RESID 52 (I): HA 3.348 3.348 3.568 -0.220 RESID 52 (I): CA 61.675 61.675 65.990 -4.315 RESID 52 (I): CB 33.822 33.822 37.384 -3.562 RESID 52 (I): H 7.703 7.703 7.742 -0.039 RESID 53 (N): N 117.417 117.417 116.792 0.625 RESID 53 (N): HA 4.253 4.253 4.528 -0.275 RESID 53 (N): CA 53.041 53.041 55.585 -2.544 RESID 53 (N): CB 35.078 35.078 38.286 -3.208 RESID 53 (N): H 8.187 8.187 7.841 0.346 RESID 54 (E): N 116.996 116.996 118.904 -1.908 RESID 54 (E): HA 3.859 3.859 4.225 -0.366 RESID 54 (E): CA 55.874 55.874 58.936 -3.062 RESID 54 (E): CB 26.397 26.397 30.440 -4.043 RESID 54 (E): H 7.391 7.391 7.461 -0.070 RESID 55 (V): N 114.596 114.596 113.801 0.795 RESID 55 (V): HA 3.987 3.987 4.150 -0.163 RESID 55 (V): CA 58.945 58.945 62.383 -3.438 RESID 55 (V): CB 30.738 30.738 32.730 -1.992 RESID 55 (V): H 7.151 7.151 7.423 -0.272 RESID 56 (D): N 119.670 119.670 122.751 -3.081 RESID 56 (D): HA 4.317 4.317 4.732 -0.415 RESID 56 (D): CA 51.356 51.356 54.972 -3.616 RESID 56 (D): CB 37.591 37.591 40.769 -3.178 RESID 56 (D): H 7.913 7.913 8.155 -0.242 RESID 57 (A): N 131.491 131.491 128.969 2.522 RESID 57 (A): HA 4.101 4.101 4.209 -0.108 RESID 57 (A): CA 51.183 51.183 54.009 -2.826 RESID 57 (A): H 8.126 8.126 8.528 -0.402 RESID 58 (D): N 114.255 114.255 118.895 -4.640 RESID 58 (D): HA 4.434 4.434 4.575 -0.141 RESID 58 (D): CA 49.960 49.960 54.865 -4.905 RESID 58 (D): CB 36.563 36.563 41.072 -4.510 RESID 58 (D): H 8.130 8.130 8.264 -0.134 RESID 59 (G): N 108.987 108.987 105.640 3.347 RESID 59 (G): CA 44.296 44.296 45.625 -1.329 RESID 59 (G): H 7.504 7.504 8.696 -1.192 RESID 60 (N): N 118.770 118.770 118.970 -0.200 RESID 60 (N): HA 4.429 4.429 4.743 -0.314 RESID 60 (N): CA 49.859 49.859 53.230 -3.371 RESID 60 (N): CB 34.507 34.507 39.408 -4.901 RESID 60 (N): H 8.095 8.095 8.324 -0.229 RESID 61 (G): N 112.773 112.773 110.169 2.604 RESID 61 (G): CA 42.712 42.712 44.946 -2.234 RESID 61 (G): H 10.280 10.280 8.598 1.682 RESID 62 (T): N 108.117 108.117 110.286 -2.169 RESID 62 (T): HA 4.672 4.672 4.791 -0.119 RESID 62 (T): CA 56.878 56.878 60.091 -3.213 RESID 62 (T): CB 69.688 69.688 72.239 -2.551 RESID 62 (T): H 7.475 7.475 8.632 -1.157 RESID 63 (I): N 122.642 122.642 123.146 -0.504 RESID 63 (I): HA 4.796 4.796 4.317 0.479 RESID 63 (I): CA 57.812 57.812 61.231 -3.419 RESID 63 (I): CB 37.363 37.363 39.166 -1.803 RESID 63 (I): H 8.449 8.449 8.218 0.231 RESID 64 (D): N 128.633 128.633 127.081 1.552 RESID 64 (D): HA 5.316 5.316 5.081 0.235 RESID 64 (D): CA 49.280 49.280 53.629 -4.349 RESID 64 (D): CB 39.761 39.761 42.203 -2.442 RESID 64 (D): H 9.011 9.011 8.337 0.674 RESID 65 (F): N 118.892 118.892 115.982 2.910 RESID 65 (F): HA 3.767 3.767 4.722 -0.955 RESID 65 (F): CA 60.213 60.213 60.597 -0.384 RESID 65 (F): H 8.766 8.766 8.391 0.375 RESID 67 (E): N 118.675 118.675 116.199 2.476 RESID 67 (E): HA 3.837 3.837 4.265 -0.428 RESID 67 (E): CA 56.605 56.605 56.793 -0.188 RESID 67 (E): CB 26.397 26.397 28.362 -1.965 RESID 67 (E): H 7.487 7.487 8.661 -1.174 RESID 68 (F): N 123.182 123.182 121.624 1.558 RESID 68 (F): HA 3.668 3.668 4.301 -0.633 RESID 68 (F): CA 58.429 58.429 61.421 -2.992 RESID 68 (F): CB 37.591 37.591 39.687 -2.095 RESID 68 (F): H 8.066 8.066 7.576 0.490 RESID 69 (L): N 119.530 119.530 118.577 0.953 RESID 69 (L): HA 3.955 3.955 4.033 -0.078 RESID 69 (L): CA 54.774 54.774 57.098 -2.324 RESID 69 (L): CB 39.419 39.419 41.467 -2.048 RESID 69 (L): H 8.672 8.672 7.753 0.919 RESID 70 (T): N 113.765 113.765 115.191 -1.426 RESID 70 (T): HA 3.806 3.806 3.994 -0.188 RESID 70 (T): CA 63.861 63.861 66.330 -2.469 RESID 70 (T): CB 66.147 66.147 68.438 -2.291 RESID 70 (T): H 7.909 7.909 7.877 0.032 RESID 71 (M): N 119.518 119.518 120.362 -0.844 RESID 71 (M): HA 3.881 3.881 4.247 -0.366 RESID 71 (M): CA 56.106 56.106 58.611 -2.505 RESID 71 (M): CB 29.595 29.595 32.664 -3.069 RESID 71 (M): H 7.120 7.120 7.398 -0.278 RESID 72 (M): N 116.280 116.280 119.246 -2.966 RESID 72 (M): HA 3.817 3.817 4.308 -0.491 RESID 72 (M): CA 55.111 55.111 57.554 -2.443 RESID 72 (M): CB 27.892 27.892 32.550 -4.658 RESID 72 (M): H 7.737 7.737 7.554 0.183 RESID 73 (A): N 119.984 119.984 119.410 0.574 RESID 73 (A): HA 3.838 3.838 4.169 -0.331 RESID 73 (A): CA 51.812 51.812 54.018 -2.206 RESID 73 (A): CB 15.203 15.203 18.277 -3.074 RESID 73 (A): H 8.322 8.322 7.788 0.534 RESID 74 (R): N 116.354 116.354 118.987 -2.633 RESID 74 (R): HA 3.838 3.838 4.163 -0.325 RESID 74 (R): CA 55.957 55.957 58.932 -2.975 RESID 74 (R): CB 25.255 25.255 30.579 -5.324 RESID 74 (R): H 7.264 7.264 7.789 -0.525 RESID 75 (K): N 120.084 120.084 119.045 1.039 RESID 75 (K): HA 3.948 3.948 4.434 -0.486 RESID 75 (K): CA 54.859 54.859 57.326 -2.467 RESID 75 (K): CB 28.681 28.681 32.027 -3.346 RESID 75 (K): H 7.756 7.756 7.530 0.226 RESID 76 (M): N 117.139 117.139 117.294 -0.155 RESID 76 (M): HA 4.168 4.168 4.482 -0.314 RESID 76 (M): CA 54.704 54.704 55.174 -0.470 RESID 76 (M): CB 30.052 30.052 32.019 -1.967 RESID 76 (M): H 7.985 7.985 7.544 0.441 RESID 77 (K): N 116.614 116.614 117.429 -0.815 RESID 77 (K): HA 4.221 4.221 4.408 -0.187 RESID 77 (K): CA 53.184 53.184 56.402 -3.218 RESID 77 (K): CB 26.283 26.283 33.038 -6.755 RESID 77 (K): H 7.275 7.275 7.467 -0.192 RESID 78 (D): N 123.187 123.187 119.979 3.208 RESID 78 (D): HA 4.451 4.451 4.725 -0.274 RESID 78 (D): CA 51.732 51.732 54.881 -3.149 RESID 78 (D): CB 38.391 38.391 41.312 -2.921 RESID 78 (D): H 8.181 8.181 7.658 0.523 RESID 79 (T): N 114.325 114.325 111.827 2.498 RESID 79 (T): HA 4.034 4.034 3.932 0.102 RESID 79 (T): CA 61.322 61.322 64.594 -3.272 RESID 79 (T): CB 66.147 66.147 66.877 -0.730 RESID 79 (T): H 8.377 8.377 8.365 0.012 RESID 80 (D): N 120.844 120.844 119.767 1.077 RESID 80 (D): HA 4.305 4.305 4.782 -0.477 RESID 80 (D): CA 51.672 51.672 54.622 -2.950 RESID 80 (D): CB 37.591 37.591 40.756 -3.165 RESID 80 (D): H 8.223 8.223 8.630 -0.407 RESID 81 (S): N 115.729 115.729 114.651 1.078 RESID 81 (S): HA 3.911 3.911 4.252 -0.341 RESID 81 (S): CA 57.939 57.939 60.181 -2.242 RESID 81 (S): CB 60.664 60.664 62.975 -2.311 RESID 81 (S): H 7.785 7.785 8.337 -0.552 RESID 82 (E): N 121.960 121.960 122.723 -0.763 RESID 82 (E): HA 3.896 3.896 4.220 -0.324 RESID 82 (E): CA 56.829 56.829 58.132 -1.303 RESID 82 (E): CB 26.625 26.625 29.181 -2.556 RESID 82 (E): H 8.208 8.208 8.465 -0.257 RESID 83 (E): N 118.040 118.040 119.067 -1.027 RESID 83 (E): HA 3.838 3.838 4.158 -0.320 RESID 83 (E): CA 55.945 55.945 58.790 -2.845 RESID 83 (E): CB 26.832 26.832 29.816 -2.984 RESID 83 (E): H 7.898 7.898 7.716 0.182 RESID 84 (E): N 118.825 118.825 119.511 -0.686 RESID 84 (E): CA 54.758 54.758 58.850 -4.092 RESID 84 (E): CB 30.852 30.852 30.115 0.737 RESID 84 (E): H 8.154 8.154 7.703 0.451 RESID 85 (I): N 119.310 119.310 118.670 0.640 RESID 85 (I): HA 3.767 3.767 3.904 -0.137 RESID 85 (I): CA 59.858 59.858 64.377 -4.519 RESID 85 (I): CB 35.649 35.649 37.738 -2.089 RESID 85 (I): H 7.793 7.793 7.471 0.322 RESID 86 (R): N 120.640 120.640 119.716 0.924 RESID 86 (R): HA 3.925 3.925 3.922 0.003 RESID 86 (R): CA 57.265 57.265 59.399 -2.134 RESID 86 (R): CB 26.854 26.854 29.418 -2.564 RESID 86 (R): H 8.177 8.177 7.724 0.453 RESID 87 (E): N 119.448 119.448 119.439 0.009 RESID 87 (E): HA 3.852 3.852 4.201 -0.349 RESID 87 (E): CA 56.643 56.643 58.657 -2.014 RESID 87 (E): CB 26.054 26.054 29.290 -3.236 RESID 87 (E): H 7.828 7.828 7.769 0.059 RESID 88 (A): N 122.592 122.592 122.122 0.470 RESID 88 (A): HA 4.028 4.028 4.385 -0.357 RESID 88 (A): CA 52.596 52.596 54.429 -1.833 RESID 88 (A): CB 14.632 14.632 18.558 -3.926 RESID 88 (A): H 8.283 8.283 7.317 0.966 RESID 89 (F): N 119.245 119.245 118.839 0.406 RESID 89 (F): HA 3.114 3.114 3.997 -0.883 RESID 89 (F): CA 59.545 59.545 61.415 -1.870 RESID 89 (F): CB 36.335 36.335 39.572 -3.237 RESID 89 (F): H 8.423 8.423 7.963 0.460 RESID 90 (R): N 117.455 117.455 118.793 -1.338 RESID 90 (R): HA 3.849 3.849 4.353 -0.504 RESID 90 (R): CA 56.313 56.313 59.081 -2.768 RESID 90 (R): CB 27.197 27.197 29.923 -2.726 RESID 90 (R): H 7.840 7.840 7.751 0.089 RESID 91 (V): N 118.698 118.698 118.325 0.373 RESID 91 (V): HA 3.252 3.252 3.842 -0.590 RESID 91 (V): CA 63.333 63.333 64.547 -1.214 RESID 91 (V): CB 28.110 28.110 31.178 -3.068 RESID 91 (V): H 7.262 7.262 7.555 -0.293 RESID 92 (F): N 112.495 112.495 117.673 -5.178 RESID 92 (F): HA 3.934 3.934 4.324 -0.390 RESID 92 (F): CA 57.181 57.181 60.532 -3.351 RESID 92 (F): CB 39.419 39.419 39.921 -0.502 RESID 92 (F): H 6.693 6.693 7.455 -0.762 RESID 93 (D): N 117.214 117.214 118.120 -0.906 RESID 93 (D): HA 4.434 4.434 4.710 -0.276 RESID 93 (D): CA 49.781 49.781 52.533 -2.752 RESID 93 (D): CB 36.449 36.449 39.335 -2.886 RESID 93 (D): H 7.954 7.954 8.067 -0.113 RESID 94 (K): N 125.565 125.565 123.866 1.699 RESID 94 (K): HA 3.779 3.779 4.308 -0.529 RESID 94 (K): CA 55.679 55.679 58.683 -3.004 RESID 94 (K): CB 29.595 29.595 32.589 -2.994 RESID 94 (K): H 7.671 7.671 8.005 -0.334 RESID 95 (D): N 114.041 114.041 116.560 -2.519 RESID 95 (D): HA 4.408 4.408 4.799 -0.391 RESID 95 (D): CA 50.213 50.213 53.072 -2.859 RESID 95 (D): CB 36.563 36.563 41.371 -4.808 RESID 95 (D): H 7.944 7.944 8.072 -0.128 RESID 96 (G): N 108.849 108.849 108.816 0.033 RESID 96 (G): CA 44.199 44.199 46.101 -1.902 RESID 96 (G): H 7.529 7.529 7.734 -0.205 RESID 97 (N): N 119.410 119.410 119.851 -0.441 RESID 97 (N): HA 4.424 4.424 4.704 -0.280 RESID 97 (N): CA 49.683 49.683 53.229 -3.546 RESID 97 (N): CB 36.563 36.563 38.692 -2.129 RESID 97 (N): H 8.234 8.234 8.473 -0.239 RESID 98 (G): N 112.073 112.073 106.019 6.054 RESID 98 (G): CA 42.176 42.176 45.817 -3.641 RESID 98 (G): H 10.298 10.298 8.499 1.799 RESID 99 (Y): N 116.011 116.011 117.301 -1.290 RESID 99 (Y): HA 4.818 4.818 5.121 -0.303 RESID 99 (Y): CA 53.681 53.681 55.605 -1.924 RESID 99 (Y): CB 39.875 39.875 40.921 -1.046 RESID 99 (Y): H 7.497 7.497 7.413 0.084 RESID 100 (I): N 126.793 126.793 121.096 5.697 RESID 100 (I): HA 4.423 4.423 4.257 0.166 RESID 100 (I): CA 58.629 58.629 60.485 -1.856 RESID 100 (I): CB 35.748 35.748 40.309 -4.561 RESID 100 (I): H 9.833 9.833 8.555 1.278 RESID 101 (S): N 123.825 123.825 123.512 0.313 RESID 101 (S): HA 4.657 4.657 4.654 0.003 RESID 101 (S): CA 53.060 53.060 57.809 -4.749 RESID 101 (S): CB 64.091 64.091 63.901 0.190 RESID 101 (S): H 8.870 8.870 8.967 -0.097 RESID 102 (A): N 122.909 122.909 127.253 -4.344 RESID 102 (A): HA 3.764 3.764 4.086 -0.322 RESID 102 (A): CA 53.050 53.050 55.110 -2.060 RESID 102 (A): CB 14.975 14.975 18.694 -3.719 RESID 102 (A): H 9.209 9.209 9.097 0.112 RESID 103 (A): N 118.692 118.692 120.180 -1.488 RESID 103 (A): HA 3.874 3.874 4.104 -0.230 RESID 103 (A): CA 52.485 52.485 54.715 -2.230 RESID 103 (A): CB 15.203 15.203 18.413 -3.210 RESID 103 (A): H 8.146 8.146 8.426 -0.280 RESID 104 (E): N 120.098 120.098 118.891 1.207 RESID 104 (E): HA 3.863 3.863 4.242 -0.379 RESID 104 (E): CA 56.575 56.575 59.275 -2.700 RESID 104 (E): CB 25.369 25.369 29.791 -4.421 RESID 104 (E): H 7.832 7.832 8.097 -0.265 RESID 105 (L): N 121.466 121.466 118.628 2.838 RESID 105 (L): HA 4.116 4.116 4.302 -0.186 RESID 105 (L): CA 55.696 55.696 57.872 -2.176 RESID 105 (L): CB 38.962 38.962 42.020 -3.058 RESID 105 (L): H 8.300 8.300 7.461 0.839 RESID 106 (R): N 118.978 118.978 119.618 -0.640 RESID 106 (R): HA 3.852 3.852 3.950 -0.098 RESID 106 (R): CA 57.434 57.434 59.437 -2.003 RESID 106 (R): CB 27.084 27.084 29.875 -2.791 RESID 106 (R): H 8.882 8.882 7.591 1.291 RESID 107 (H): N 118.543 118.543 118.704 -0.161 RESID 107 (H): HA 4.200 4.200 4.325 -0.125 RESID 107 (H): CA 56.825 56.825 59.813 -2.988 RESID 107 (H): CB 26.740 26.740 29.489 -2.749 RESID 107 (H): H 7.991 7.991 7.738 0.253 RESID 108 (V): N 118.687 118.687 118.655 0.032 RESID 108 (V): HA 3.092 3.092 3.640 -0.548 RESID 108 (V): CA 64.210 64.210 66.012 -1.802 RESID 108 (V): CB 28.910 28.910 31.649 -2.739 RESID 108 (V): H 7.425 7.425 7.370 0.055 RESID 109 (M): N 115.725 115.725 116.938 -1.213 RESID 109 (M): HA 3.944 3.944 4.263 -0.319 RESID 109 (M): CA 55.212 55.212 58.638 -3.426 RESID 109 (M): CB 27.425 27.425 33.028 -5.603 RESID 109 (M): H 7.972 7.972 7.448 0.524 RESID 110 (T): N 116.999 116.999 114.788 2.211 RESID 110 (T): HA 3.852 3.852 4.587 -0.735 RESID 110 (T): CA 63.918 63.918 64.779 -0.861 RESID 110 (T): CB 65.844 65.844 68.583 -2.739 RESID 110 (T): H 8.691 8.691 8.256 0.435 RESID 111 (N): N 123.893 123.893 120.290 3.603 RESID 111 (N): HA 4.241 4.241 4.635 -0.394 RESID 111 (N): CA 52.949 52.949 54.871 -1.922 RESID 111 (N): CB 34.964 34.964 38.699 -3.735 RESID 111 (N): H 7.911 7.911 8.100 -0.189 RESID 112 (L): N 119.244 119.244 117.085 2.159 RESID 112 (L): HA 4.072 4.072 4.188 -0.116 RESID 112 (L): CA 52.901 52.901 55.060 -2.159 RESID 112 (L): CB 39.533 39.533 42.260 -2.727 RESID 112 (L): H 7.618 7.618 7.233 0.385 RESID 113 (G): N 107.263 107.263 107.202 0.061 RESID 113 (G): CA 42.437 42.437 44.772 -2.335 RESID 113 (G): H 7.743 7.743 7.468 0.275 RESID 114 (E): N 120.073 120.073 119.878 0.195 RESID 114 (E): HA 4.290 4.290 4.607 -0.317 RESID 114 (E): CA 51.526 51.526 55.152 -3.626 RESID 114 (E): CB 27.539 27.539 33.079 -5.540 RESID 114 (E): H 7.857 7.857 7.717 0.140 RESID 115 (K): N 124.142 124.142 123.687 0.455 RESID 115 (K): HA 4.220 4.220 4.712 -0.492 RESID 115 (K): CA 52.894 52.894 55.723 -2.829 RESID 115 (K): CB 29.481 29.481 33.553 -4.072 RESID 115 (K): H 8.377 8.377 8.515 -0.138 RESID 116 (L): N 125.240 125.240 125.111 0.129 RESID 116 (L): HA 4.472 4.472 4.657 -0.185 RESID 116 (L): CA 51.438 51.438 53.368 -1.930 RESID 116 (L): CB 40.675 40.675 45.146 -4.471 RESID 116 (L): H 8.002 8.002 8.446 -0.444 RESID 117 (T): N 113.520 113.520 112.398 1.122 RESID 117 (T): CA 57.922 57.922 61.095 -3.173 RESID 117 (T): CB 68.352 68.352 70.479 -2.127 RESID 117 (T): H 8.927 8.927 8.373 0.554 RESID 118 (D): N 120.859 120.859 122.328 -1.469 RESID 118 (D): HA 4.043 4.043 4.368 -0.325 RESID 118 (D): CA 55.165 55.165 57.837 -2.672 RESID 118 (D): CB 36.774 36.774 40.785 -4.011 RESID 118 (D): H 8.754 8.754 8.761 -0.007 RESID 119 (E): N 119.112 119.112 118.397 0.715 RESID 119 (E): HA 3.927 3.927 4.044 -0.117 RESID 119 (E): CA 57.190 57.190 58.966 -1.776 RESID 119 (E): CB 26.283 26.283 29.389 -3.106 RESID 119 (E): H 8.507 8.507 8.705 -0.198 RESID 120 (E): N 120.059 120.059 117.856 2.203 RESID 120 (E): HA 3.858 3.858 4.131 -0.273 RESID 120 (E): CA 56.459 56.459 58.333 -1.873 RESID 120 (E): CB 27.517 27.517 29.725 -2.208 RESID 120 (E): H 7.809 7.809 8.270 -0.461 RESID 121 (V): N 120.512 120.512 119.376 1.136 RESID 121 (V): HA 3.472 3.472 3.519 -0.047 RESID 121 (V): CA 64.082 64.082 66.369 -2.287 RESID 121 (V): CB 28.567 28.567 31.487 -2.920 RESID 121 (V): H 7.898 7.898 7.198 0.700 RESID 122 (D): N 119.857 119.857 119.087 0.770 RESID 122 (D): HA 4.168 4.168 4.334 -0.166 RESID 122 (D): CA 54.906 54.906 57.614 -2.708 RESID 122 (D): CB 37.477 37.477 40.682 -3.205 RESID 122 (D): H 7.897 7.897 7.925 -0.028 RESID 123 (E): N 119.630 119.630 118.520 1.110 RESID 123 (E): HA 3.838 3.838 4.136 -0.298 RESID 123 (E): CA 57.077 57.077 58.384 -1.307 RESID 123 (E): CB 26.169 26.169 29.677 -3.508 RESID 123 (E): H 7.963 7.963 7.573 0.390 RESID 124 (M): N 119.144 119.144 116.354 2.790 RESID 124 (M): HA 3.859 3.859 4.288 -0.429 RESID 124 (M): CA 56.508 56.508 58.411 -1.903 RESID 124 (M): CB 29.253 29.253 33.228 -3.975 RESID 124 (M): H 7.631 7.631 7.636 -0.005 RESID 125 (I): N 117.557 117.557 118.521 -0.964 RESID 125 (I): HA 3.284 3.284 3.824 -0.540 RESID 125 (I): CA 61.139 61.139 63.975 -2.836 RESID 125 (I): CB 34.050 34.050 37.986 -3.936 RESID 125 (I): H 7.669 7.669 7.622 0.047 RESID 126 (R): N 118.414 118.414 119.131 -0.717 RESID 126 (R): HA 3.858 3.858 4.522 -0.664 RESID 126 (R): CA 56.802 56.802 58.572 -1.770 RESID 126 (R): CB 27.425 27.425 29.774 -2.349 RESID 126 (R): H 7.952 7.952 7.551 0.401 RESID 127 (E): N 116.143 116.143 116.863 -0.720 RESID 127 (E): HA 3.858 3.858 4.324 -0.466 RESID 127 (E): CA 56.215 56.215 57.673 -1.458 RESID 127 (E): CB 27.197 27.197 29.913 -2.716 RESID 127 (E): H 7.294 7.294 7.779 -0.485 RESID 128 (A): N 116.994 116.994 119.893 -2.899 RESID 128 (A): HA 4.453 4.453 4.945 -0.492 RESID 128 (A): CA 48.172 48.172 51.495 -3.324 RESID 128 (A): CB 19.772 19.772 21.532 -1.760 RESID 128 (A): H 7.110 7.110 7.606 -0.496 RESID 129 (D): N 117.846 117.846 121.130 -3.284 RESID 129 (D): HA 4.442 4.442 4.380 0.062 RESID 129 (D): CA 51.633 51.633 54.202 -2.569 RESID 129 (D): CB 38.505 38.505 39.007 -0.502 RESID 129 (D): H 7.508 7.508 8.616 -1.108 RESID 130 (I): N 128.118 128.118 119.556 8.562 RESID 130 (I): HA 3.750 3.750 3.988 -0.238 RESID 130 (I): CA 60.583 60.583 63.280 -2.697 RESID 130 (I): CB 35.763 35.763 37.874 -2.111 RESID 130 (I): H 8.168 8.168 7.726 0.442 RESID 131 (D): N 116.572 116.572 120.651 -4.079 RESID 131 (D): HA 4.296 4.296 4.558 -0.262 RESID 131 (D): CA 51.122 51.122 53.832 -2.710 RESID 131 (D): CB 37.477 37.477 40.933 -3.456 RESID 131 (D): H 8.136 8.136 8.101 0.035 RESID 132 (G): N 108.411 108.411 108.947 -0.536 RESID 132 (G): CA 44.507 44.507 45.894 -1.387 RESID 132 (G): H 7.460 7.460 8.133 -0.673 RESID 133 (D): N 120.424 120.424 119.926 0.498 RESID 133 (D): HA 4.296 4.296 4.556 -0.260 RESID 133 (D): CA 50.853 50.853 53.766 -2.913 RESID 133 (D): H 8.177 8.177 8.240 -0.063 RESID 134 (G): N 112.396 112.396 107.249 5.147 RESID 134 (G): CA 43.053 43.053 45.288 -2.235 RESID 134 (G): H 10.043 10.043 8.415 1.628 RESID 135 (Q): N 115.588 115.588 117.170 -1.582 RESID 135 (Q): HA 4.804 4.804 5.337 -0.533 RESID 135 (Q): CA 50.415 50.415 53.365 -2.950 RESID 135 (Q): CB 30.281 30.281 33.758 -3.477 RESID 135 (Q): H 7.866 7.866 7.482 0.384 RESID 136 (V): N 124.910 124.910 119.951 4.959 RESID 136 (V): HA 4.999 4.999 4.328 0.671 RESID 136 (V): CA 58.707 58.707 60.425 -1.718 RESID 136 (V): CB 31.080 31.080 33.323 -2.243 RESID 136 (V): H 8.856 8.856 8.693 0.163 RESID 137 (N): N 129.009 129.009 122.397 6.612 RESID 137 (N): HA 5.173 5.173 5.229 -0.056 RESID 137 (N): CA 48.083 48.083 52.083 -4.000 RESID 137 (N): CB 35.634 35.634 41.451 -5.817 RESID 137 (N): H 9.390 9.390 8.584 0.806 RESID 138 (Y): N 118.471 118.471 119.534 -1.063 RESID 138 (Y): HA 4.478 4.478 4.511 -0.033 RESID 138 (Y): CA 59.799 59.799 61.119 -1.320 RESID 138 (Y): CB 35.535 35.535 37.425 -1.890 RESID 138 (Y): H 8.075 8.075 8.620 -0.545 RESID 139 (E): N 118.535 118.535 119.950 -1.415 RESID 139 (E): HA 3.838 3.838 4.025 -0.187 RESID 139 (E): CA 57.532 57.532 59.386 -1.854 RESID 139 (E): CB 25.940 25.940 28.631 -2.691 RESID 139 (E): H 7.925 7.925 8.347 -0.422 RESID 140 (E): N 119.583 119.583 119.471 0.112 RESID 140 (E): HA 3.849 3.849 4.191 -0.342 RESID 140 (E): CA 56.082 56.082 58.492 -2.410 RESID 140 (E): CB 26.511 26.511 29.289 -2.778 RESID 140 (E): H 8.664 8.664 8.536 0.128 RESID 141 (F): N 123.810 123.810 120.994 2.816 RESID 141 (F): HA 3.721 3.721 4.212 -0.491 RESID 141 (F): CA 59.092 59.092 61.503 -2.411 RESID 141 (F): CB 37.705 37.705 39.282 -1.577 RESID 141 (F): H 8.395 8.395 8.243 0.152 RESID 142 (V): N 118.551 118.551 118.177 0.374 RESID 142 (V): HA 3.092 3.092 3.801 -0.709 RESID 142 (V): CA 64.182 64.182 66.092 -1.910 RESID 142 (V): CB 28.796 28.796 31.708 -2.912 RESID 142 (V): H 8.484 8.484 7.963 0.521 RESID 143 (Q): N 119.672 119.672 118.800 0.872 RESID 143 (Q): HA 3.838 3.838 4.173 -0.335 RESID 143 (Q): CA 56.273 56.273 57.924 -1.651 RESID 143 (Q): CB 24.912 24.912 28.670 -3.758 RESID 143 (Q): H 7.803 7.803 7.539 0.264 RESID 144 (M): N 116.710 116.710 117.322 -0.612 RESID 144 (M): HA 3.943 3.943 4.148 -0.205 RESID 144 (M): CA 55.387 55.387 58.268 -2.881 RESID 144 (M): CB 29.709 29.709 32.491 -2.782 RESID 144 (M): H 7.322 7.322 7.975 -0.653 RESID 145 (M): N 114.879 114.879 116.888 -2.009 RESID 145 (M): HA 4.062 4.062 4.392 -0.330 RESID 145 (M): CA 53.291 53.291 56.467 -3.176 RESID 145 (M): CB 29.253 29.253 32.967 -3.714 RESID 145 (M): H 7.467 7.467 7.520 -0.053 RESID 146 (T): N 108.698 108.698 110.374 -1.676 RESID 146 (T): HA 4.136 4.136 4.361 -0.225 RESID 146 (T): CA 59.201 59.201 61.939 -2.738 RESID 146 (T): CB 67.404 67.404 69.491 -2.087 RESID 146 (T): H 7.551 7.551 7.608 -0.057 RESID 147 (A): N 126.669 126.669 124.608 2.061 RESID 147 (A): HA 4.145 4.145 4.452 -0.307 RESID 147 (A): CA 50.073 50.073 51.373 -1.300 RESID 147 (A): CB 16.345 16.345 20.422 -4.077 RESID 147 (A): H 7.596 7.596 7.256 0.340 N HA C CA CB H RESID 3 (Q): -1.112 -0.298 ----- -2.455 ----- 0.180 RESID 4 (L): -2.608 -0.130 ----- -2.762 -2.311 -0.890 RESID 5 (T): -0.452 -0.285 ----- -3.283 -2.045 0.553 RESID 6 (E): 0.161 -0.224 ----- -1.482 -2.963 0.120 RESID 7 (E): 0.187 -0.250 ----- -1.798 -3.423 0.325 RESID 8 (Q): 1.498 -0.604 ----- -1.505 -2.460 -0.323 RESID 9 (I): 0.685 -0.148 ----- 0.249 ----- -0.430 RESID 10 (A): 0.469 -0.231 ----- -2.560 -3.207 0.348 RESID 11 (E): -0.153 -0.280 ----- -2.104 -2.553 -0.167 RESID 12 (F): -2.988 0.242 ----- -2.159 -3.655 0.756 RESID 13 (K): 4.286 -0.011 ----- -2.361 -6.030 1.192 RESID 14 (E): 1.399 -0.270 ----- -2.363 -3.541 0.045 RESID 15 (A): 2.185 -0.325 ----- -1.382 -3.118 0.099 RESID 16 (F): -0.380 -1.077 ----- -0.621 -3.188 0.486 RESID 17 (S): 0.947 -0.434 ----- -1.626 -2.675 0.054 RESID 18 (L): -0.980 -0.288 ----- -2.236 -4.047 -0.154 RESID 19 (F): -0.995 ----- ----- -2.041 ----- -0.485 RESID 20 (D): -3.066 -0.516 ----- -3.718 -3.261 -0.195 RESID 21 (K): 3.430 -0.366 ----- -1.959 -2.707 -0.550 RESID 22 (D): -4.910 -0.285 ----- -4.807 -4.973 -0.167 RESID 23 (G): 1.777 ----- ----- -1.632 ----- -0.622 RESID 24 (D): 1.074 -0.445 ----- -3.107 -4.173 -0.258 RESID 25 (G): 3.159 ----- ----- -2.825 ----- 2.165 RESID 26 (T): -0.387 0.431 ----- -4.138 -2.184 -1.003 RESID 27 (I): 2.124 0.258 ----- -1.728 -0.654 1.036 RESID 28 (T): -4.204 0.090 ----- -5.804 -0.357 0.380 RESID 29 (T): -2.707 -0.404 ----- -2.974 -3.546 0.119 RESID 30 (K): 0.070 -0.212 ----- -2.267 -1.666 -0.907 RESID 31 (E): 2.184 -0.287 ----- -2.628 -2.277 -0.771 RESID 32 (L): -0.871 -0.266 ----- -2.133 -2.339 0.845 RESID 33 (G): 0.606 ----- ----- -1.652 ----- 0.854 RESID 34 (T): -1.288 -0.192 ----- -2.326 -2.534 0.124 RESID 35 (V): 0.767 -0.445 ----- -1.017 -2.885 -0.198 RESID 36 (M): -0.995 -0.397 ----- -1.681 -4.104 0.832 RESID 37 (R): -0.103 0.255 ----- -2.248 -3.734 0.452 RESID 38 (S): 4.972 ----- ----- ----- ----- 0.302 RESID 39 (L): -1.636 -0.247 ----- -3.922 -3.992 -0.165 RESID 40 (G): 1.738 ----- ----- -1.948 ----- -0.021 RESID 41 (Q): -1.058 -0.303 ----- -3.321 -4.900 0.121 RESID 42 (N): -5.744 0.053 ----- -3.351 -2.651 0.014 RESID 44 (T): -4.678 -0.246 ----- -1.928 -3.415 0.483 RESID 45 (E): -1.560 -0.139 ----- -2.468 -3.539 -0.299 RESID 46 (A): -1.498 -0.296 ----- -2.191 -3.014 0.065 RESID 47 (E): -0.270 -0.317 ----- -1.865 -2.147 -0.665 RESID 48 (L): -0.384 -0.061 ----- -2.460 -2.563 -0.106 RESID 49 (Q): 0.172 -0.115 ----- -2.035 -2.003 0.190 RESID 50 (D): -1.643 -0.248 ----- -2.194 -3.597 0.242 RESID 51 (M): 1.667 -0.230 ----- 0.310 -2.649 0.434 RESID 52 (I): -3.600 -0.220 ----- -4.315 -3.562 -0.039 RESID 53 (N): 0.625 -0.275 ----- -2.544 -3.208 0.346 RESID 54 (E): -1.908 -0.366 ----- -3.062 -4.043 -0.070 RESID 55 (V): 0.795 -0.163 ----- -3.438 -1.992 -0.272 RESID 56 (D): -3.081 -0.415 ----- -3.616 -3.178 -0.242 RESID 57 (A): 2.522 -0.108 ----- -2.826 ----- -0.402 RESID 58 (D): -4.640 -0.141 ----- -4.905 -4.510 -0.134 RESID 59 (G): 3.347 ----- ----- -1.329 ----- -1.192 RESID 60 (N): -0.200 -0.314 ----- -3.371 -4.901 -0.229 RESID 61 (G): 2.604 ----- ----- -2.234 ----- 1.682 RESID 62 (T): -2.169 -0.119 ----- -3.213 -2.551 -1.157 RESID 63 (I): -0.504 0.479 ----- -3.419 -1.803 0.231 RESID 64 (D): 1.552 0.235 ----- -4.349 -2.442 0.674 RESID 65 (F): 2.910 -0.955 ----- -0.384 ----- 0.375 RESID 67 (E): 2.476 -0.428 ----- -0.188 -1.965 -1.174 RESID 68 (F): 1.558 -0.633 ----- -2.992 -2.095 0.490 RESID 69 (L): 0.953 -0.078 ----- -2.324 -2.048 0.919 RESID 70 (T): -1.426 -0.188 ----- -2.469 -2.291 0.032 RESID 71 (M): -0.844 -0.366 ----- -2.505 -3.069 -0.278 RESID 72 (M): -2.966 -0.491 ----- -2.443 -4.658 0.183 RESID 73 (A): 0.574 -0.331 ----- -2.206 -3.074 0.534 RESID 74 (R): -2.633 -0.325 ----- -2.975 -5.324 -0.525 RESID 75 (K): 1.039 -0.486 ----- -2.467 -3.346 0.226 RESID 76 (M): -0.155 -0.314 ----- -0.470 -1.967 0.441 RESID 77 (K): -0.815 -0.187 ----- -3.218 -6.755 -0.192 RESID 78 (D): 3.208 -0.274 ----- -3.149 -2.921 0.523 RESID 79 (T): 2.498 0.102 ----- -3.272 -0.730 0.012 RESID 80 (D): 1.077 -0.477 ----- -2.950 -3.165 -0.407 RESID 81 (S): 1.078 -0.341 ----- -2.242 -2.311 -0.552 RESID 82 (E): -0.763 -0.324 ----- -1.303 -2.556 -0.257 RESID 83 (E): -1.027 -0.320 ----- -2.845 -2.984 0.182 RESID 84 (E): -0.686 ----- ----- -4.092 0.737 0.451 RESID 85 (I): 0.640 -0.137 ----- -4.519 -2.089 0.322 RESID 86 (R): 0.924 0.003 ----- -2.134 -2.564 0.453 RESID 87 (E): 0.009 -0.349 ----- -2.014 -3.236 0.059 RESID 88 (A): 0.470 -0.357 ----- -1.833 -3.926 0.966 RESID 89 (F): 0.406 -0.883 ----- -1.870 -3.237 0.460 RESID 90 (R): -1.338 -0.504 ----- -2.768 -2.726 0.089 RESID 91 (V): 0.373 -0.590 ----- -1.214 -3.068 -0.293 RESID 92 (F): -5.178 -0.390 ----- -3.351 -0.502 -0.762 RESID 93 (D): -0.906 -0.276 ----- -2.752 -2.886 -0.113 RESID 94 (K): 1.699 -0.529 ----- -3.004 -2.994 -0.334 RESID 95 (D): -2.519 -0.391 ----- -2.859 -4.808 -0.128 RESID 96 (G): 0.033 ----- ----- -1.902 ----- -0.205 RESID 97 (N): -0.441 -0.280 ----- -3.546 -2.129 -0.239 RESID 98 (G): 6.054 ----- ----- -3.641 ----- 1.799 RESID 99 (Y): -1.290 -0.303 ----- -1.924 -1.046 0.084 RESID 100 (I): 5.697 0.166 ----- -1.856 -4.561 1.278 RESID 101 (S): 0.313 0.003 ----- -4.749 0.190 -0.097 RESID 102 (A): -4.344 -0.322 ----- -2.060 -3.719 0.112 RESID 103 (A): -1.488 -0.230 ----- -2.230 -3.210 -0.280 RESID 104 (E): 1.207 -0.379 ----- -2.700 -4.421 -0.265 RESID 105 (L): 2.838 -0.186 ----- -2.176 -3.058 0.839 RESID 106 (R): -0.640 -0.098 ----- -2.003 -2.791 1.291 RESID 107 (H): -0.161 -0.125 ----- -2.988 -2.749 0.253 RESID 108 (V): 0.032 -0.548 ----- -1.802 -2.739 0.055 RESID 109 (M): -1.213 -0.319 ----- -3.426 -5.603 0.524 RESID 110 (T): 2.211 -0.735 ----- -0.861 -2.739 0.435 RESID 111 (N): 3.603 -0.394 ----- -1.922 -3.735 -0.189 RESID 112 (L): 2.159 -0.116 ----- -2.159 -2.727 0.385 RESID 113 (G): 0.061 ----- ----- -2.335 ----- 0.275 RESID 114 (E): 0.195 -0.317 ----- -3.626 -5.540 0.140 RESID 115 (K): 0.455 -0.492 ----- -2.829 -4.072 -0.138 RESID 116 (L): 0.129 -0.185 ----- -1.930 -4.471 -0.444 RESID 117 (T): 1.122 ----- ----- -3.173 -2.127 0.554 RESID 118 (D): -1.469 -0.325 ----- -2.672 -4.011 -0.007 RESID 119 (E): 0.715 -0.117 ----- -1.776 -3.106 -0.198 RESID 120 (E): 2.203 -0.273 ----- -1.873 -2.208 -0.461 RESID 121 (V): 1.136 -0.047 ----- -2.287 -2.920 0.700 RESID 122 (D): 0.770 -0.166 ----- -2.708 -3.205 -0.028 RESID 123 (E): 1.110 -0.298 ----- -1.307 -3.508 0.390 RESID 124 (M): 2.790 -0.429 ----- -1.903 -3.975 -0.005 RESID 125 (I): -0.964 -0.540 ----- -2.836 -3.936 0.047 RESID 126 (R): -0.717 -0.664 ----- -1.770 -2.349 0.401 RESID 127 (E): -0.720 -0.466 ----- -1.458 -2.716 -0.485 RESID 128 (A): -2.899 -0.492 ----- -3.324 -1.760 -0.496 RESID 129 (D): -3.284 0.062 ----- -2.569 -0.502 -1.108 RESID 130 (I): 8.562 -0.238 ----- -2.697 -2.111 0.442 RESID 131 (D): -4.079 -0.262 ----- -2.710 -3.456 0.035 RESID 132 (G): -0.536 ----- ----- -1.387 ----- -0.673 RESID 133 (D): 0.498 -0.260 ----- -2.913 ----- -0.063 RESID 134 (G): 5.147 ----- ----- -2.235 ----- 1.628 RESID 135 (Q): -1.582 -0.533 ----- -2.950 -3.477 0.384 RESID 136 (V): 4.959 0.671 ----- -1.718 -2.243 0.163 RESID 137 (N): 6.612 -0.056 ----- -4.000 -5.817 0.806 RESID 138 (Y): -1.063 -0.033 ----- -1.320 -1.890 -0.545 RESID 139 (E): -1.415 -0.187 ----- -1.854 -2.691 -0.422 RESID 140 (E): 0.112 -0.342 ----- -2.410 -2.778 0.128 RESID 141 (F): 2.816 -0.491 ----- -2.411 -1.577 0.152 RESID 142 (V): 0.374 -0.709 ----- -1.910 -2.912 0.521 RESID 143 (Q): 0.872 -0.335 ----- -1.651 -3.758 0.264 RESID 144 (M): -0.612 -0.205 ----- -2.881 -2.782 -0.653 RESID 145 (M): -2.009 -0.330 ----- -3.176 -3.714 -0.053 RESID 146 (T): -1.676 -0.225 ----- -2.738 -2.087 -0.057 RESID 147 (A): 2.061 -0.307 ----- -1.300 -4.077 0.340 DATA CS_STAT_INFO N RMS: 2.364 ppm Count: 144 Average Difference: -0.143 +/- 2.368 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 151 Average Difference: 0.220 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.639 ppm Count: 143 Average Difference: 2.455 +/- 0.972 ppm DATA CS_STAT_INFO CB RMS: 3.246 ppm Count: 126 Average Difference: 3.019 +/- 1.199 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 144 Average Difference: -0.088 +/- 0.570 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.442 120.442 121.806 -1.364 RESID 2 (D): HA 4.453 4.453 4.879 -0.426 RESID 2 (D): CA 51.929 51.929 54.054 -2.125 RESID 2 (D): CB 38.505 38.505 42.502 -3.997 RESID 2 (D): H 8.521 8.521 8.403 0.118 RESID 3 (Q): N 119.769 119.769 120.169 -0.400 RESID 3 (Q): HA 4.218 4.218 4.589 -0.371 RESID 3 (Q): CA 52.686 52.686 55.223 -2.537 RESID 3 (Q): H 8.199 8.199 8.479 -0.280 RESID 4 (L): N 120.939 120.939 124.002 -3.063 RESID 4 (L): HA 4.483 4.483 4.623 -0.140 RESID 4 (L): CA 51.584 51.584 54.790 -3.206 RESID 4 (L): CB 40.561 40.561 42.315 -1.754 RESID 4 (L): H 7.510 7.510 8.470 -0.960 RESID 5 (T): N 112.777 112.777 116.527 -3.750 RESID 5 (T): HA 4.253 4.253 4.390 -0.137 RESID 5 (T): CA 57.873 57.873 61.871 -3.998 RESID 5 (T): CB 68.203 68.203 69.001 -0.798 RESID 5 (T): H 8.576 8.576 8.321 0.255 RESID 6 (E): N 120.254 120.254 120.757 -0.503 RESID 6 (E): HA 3.794 3.794 4.119 -0.325 RESID 6 (E): CA 57.645 57.645 59.035 -1.390 RESID 6 (E): CB 26.286 26.286 29.441 -3.155 RESID 6 (E): H 8.874 8.874 8.694 0.180 RESID 7 (E): N 119.637 119.637 118.899 0.738 RESID 7 (E): HA 3.896 3.896 4.164 -0.268 RESID 7 (E): CA 57.176 57.176 59.144 -1.968 RESID 7 (E): CB 26.054 26.054 29.485 -3.431 RESID 7 (E): H 8.536 8.536 8.460 0.076 RESID 8 (Q): N 120.086 120.086 119.228 0.858 RESID 8 (Q): HA 3.838 3.838 4.233 -0.395 RESID 8 (Q): CA 56.411 56.411 58.271 -1.860 RESID 8 (Q): CB 26.625 26.625 29.037 -2.412 RESID 8 (Q): H 7.499 7.499 7.838 -0.339 RESID 9 (I): N 120.295 120.295 119.571 0.724 RESID 9 (I): HA 3.667 3.667 3.799 -0.132 RESID 9 (I): CA 64.046 64.046 65.369 -1.323 RESID 9 (I): H 8.405 8.405 8.735 -0.330 RESID 10 (A): N 121.503 121.503 121.512 -0.009 RESID 10 (A): HA 3.911 3.911 4.133 -0.222 RESID 10 (A): CA 52.657 52.657 55.146 -2.489 RESID 10 (A): CB 14.975 14.975 18.245 -3.270 RESID 10 (A): H 7.949 7.949 7.556 0.393 RESID 11 (E): N 118.352 118.352 118.455 -0.103 RESID 11 (E): HA 3.838 3.838 4.174 -0.336 RESID 11 (E): CA 56.673 56.673 58.394 -1.721 RESID 11 (E): CB 26.968 26.968 29.772 -2.804 RESID 11 (E): H 7.700 7.700 7.861 -0.161 RESID 12 (F): N 117.277 117.277 121.578 -4.301 RESID 12 (F): HA 4.477 4.477 4.292 0.185 RESID 12 (F): CA 59.655 59.655 60.922 -1.267 RESID 12 (F): CB 35.535 35.535 38.877 -3.342 RESID 12 (F): H 8.211 8.211 8.038 0.173 RESID 13 (K): N 122.928 122.928 119.464 3.464 RESID 13 (K): HA 3.925 3.925 3.137 0.788 RESID 13 (K): CA 57.154 57.154 59.205 -2.051 RESID 13 (K): CB 26.169 26.169 31.856 -5.687 RESID 13 (K): H 8.925 8.925 7.391 1.534 RESID 14 (E): N 119.706 119.706 117.516 2.190 RESID 14 (E): HA 3.858 3.858 4.103 -0.245 RESID 14 (E): CA 56.336 56.336 58.483 -2.147 RESID 14 (E): CB 26.283 26.283 29.791 -3.508 RESID 14 (E): H 7.824 7.824 7.520 0.304 RESID 15 (A): N 123.880 123.880 120.828 3.052 RESID 15 (A): HA 3.867 3.867 4.330 -0.463 RESID 15 (A): CA 52.835 52.835 54.279 -1.444 RESID 15 (A): CB 15.203 15.203 19.003 -3.800 RESID 15 (A): H 8.124 8.124 7.871 0.253 RESID 16 (F): N 118.972 118.972 118.683 0.289 RESID 16 (F): HA 3.132 3.132 4.003 -0.871 RESID 16 (F): CA 58.983 58.983 59.955 -0.972 RESID 16 (F): CB 36.449 36.449 39.367 -2.918 RESID 16 (F): H 8.446 8.446 8.143 0.303 RESID 17 (S): N 114.737 114.737 113.637 1.100 RESID 17 (S): HA 3.902 3.902 4.270 -0.368 RESID 17 (S): CA 58.999 58.999 60.727 -1.728 RESID 17 (S): CB 60.436 60.436 63.087 -2.651 RESID 17 (S): H 7.874 7.874 7.813 0.061 RESID 18 (L): N 120.225 120.225 121.133 -0.908 RESID 18 (L): HA 3.785 3.785 4.112 -0.327 RESID 18 (L): CA 54.729 54.729 57.154 -2.425 RESID 18 (L): CB 38.162 38.162 41.930 -3.768 RESID 18 (L): H 7.183 7.183 7.398 -0.215 RESID 19 (F): N 112.357 112.357 112.972 -0.615 RESID 19 (F): CA 56.424 56.424 58.728 -2.304 RESID 19 (F): H 6.977 6.977 7.475 -0.498 RESID 20 (D): N 117.274 117.274 120.324 -3.050 RESID 20 (D): HA 4.432 4.432 4.796 -0.364 RESID 20 (D): CA 49.512 49.512 53.290 -3.778 RESID 20 (D): CB 36.677 36.677 40.049 -3.372 RESID 20 (D): H 7.446 7.446 7.650 -0.204 RESID 21 (K): N 124.296 124.296 120.762 3.534 RESID 21 (K): HA 3.838 3.838 4.195 -0.357 RESID 21 (K): CA 55.679 55.679 57.634 -1.955 RESID 21 (K): CB 29.595 29.595 32.267 -2.672 RESID 21 (K): H 7.520 7.520 7.907 -0.387 RESID 22 (D): N 113.761 113.761 118.129 -4.368 RESID 22 (D): HA 4.434 4.434 4.722 -0.288 RESID 22 (D): CA 50.061 50.061 54.656 -4.595 RESID 22 (D): CB 36.563 36.563 41.694 -5.130 RESID 22 (D): H 7.819 7.819 8.070 -0.251 RESID 23 (G): N 108.838 108.838 107.419 1.419 RESID 23 (G): CA 44.305 44.305 45.850 -1.545 RESID 23 (G): H 7.497 7.497 8.168 -0.671 RESID 24 (D): N 120.790 120.790 120.046 0.744 RESID 24 (D): HA 4.350 4.350 4.722 -0.372 RESID 24 (D): CA 50.853 50.853 54.461 -3.608 RESID 24 (D): CB 37.363 37.363 41.881 -4.518 RESID 24 (D): H 8.312 8.312 8.269 0.043 RESID 25 (G): N 112.499 112.499 110.657 1.842 RESID 25 (G): CA 42.420 42.420 45.228 -2.808 RESID 25 (G): H 10.352 10.352 8.195 2.157 RESID 26 (T): N 111.781 111.781 111.895 -0.114 RESID 26 (T): HA 5.316 5.316 5.708 -0.392 RESID 26 (T): CA 56.878 56.878 60.761 -3.883 RESID 26 (T): CB 70.031 70.031 72.248 -2.216 RESID 26 (T): H 8.018 8.018 8.977 -0.959 RESID 27 (I): N 126.162 126.162 123.628 2.534 RESID 27 (I): HA 4.658 4.658 4.425 0.233 RESID 27 (I): CA 58.477 58.477 60.088 -1.611 RESID 27 (I): CB 37.572 37.572 38.754 -1.182 RESID 27 (I): H 9.769 9.769 8.672 1.097 RESID 28 (T): N 116.311 116.311 123.248 -6.937 RESID 28 (T): HA 4.669 4.669 5.033 -0.364 RESID 28 (T): CA 56.878 56.878 62.670 -5.792 RESID 28 (T): CB 69.688 69.688 69.787 -0.099 RESID 28 (T): H 8.302 8.302 8.238 0.064 RESID 29 (T): N 112.465 112.465 115.111 -2.646 RESID 29 (T): HA 3.633 3.633 3.976 -0.343 RESID 29 (T): CA 63.820 63.820 66.297 -2.477 RESID 29 (T): CB 65.160 65.160 68.408 -3.248 RESID 29 (T): H 9.078 9.078 8.789 0.289 RESID 30 (K): N 120.792 120.792 121.275 -0.483 RESID 30 (K): HA 3.955 3.955 4.126 -0.171 RESID 30 (K): CA 56.569 56.569 59.295 -2.726 RESID 30 (K): CB 29.595 29.595 31.259 -1.664 RESID 30 (K): H 7.467 7.467 8.490 -1.023 RESID 31 (E): N 121.359 121.359 120.478 0.881 RESID 31 (E): HA 3.906 3.906 4.108 -0.202 RESID 31 (E): CA 56.677 56.677 58.995 -2.318 RESID 31 (E): CB 27.082 27.082 29.212 -2.130 RESID 31 (E): H 7.574 7.574 8.208 -0.634 RESID 32 (L): N 120.087 120.087 120.688 -0.601 RESID 32 (L): HA 4.057 4.057 4.328 -0.271 RESID 32 (L): CA 55.572 55.572 57.787 -2.215 RESID 32 (L): CB 39.852 39.852 42.108 -2.256 RESID 32 (L): H 8.712 8.712 7.782 0.930 RESID 33 (G): N 105.634 105.634 105.188 0.446 RESID 33 (G): CA 45.637 45.637 47.286 -1.649 RESID 33 (G): H 8.696 8.696 7.760 0.936 RESID 34 (T): N 117.265 117.265 118.297 -1.032 RESID 34 (T): HA 3.810 3.810 3.949 -0.139 RESID 34 (T): CA 64.259 64.259 67.176 -2.917 RESID 34 (T): CB 66.033 66.033 68.527 -2.494 RESID 34 (T): H 7.785 7.785 7.927 -0.142 RESID 35 (V): N 121.498 121.498 120.430 1.068 RESID 35 (V): HA 3.401 3.401 3.750 -0.349 RESID 35 (V): CA 64.308 64.308 65.026 -0.718 RESID 35 (V): CB 28.796 28.796 31.743 -2.947 RESID 35 (V): H 7.268 7.268 7.293 -0.025 RESID 36 (M): N 117.302 117.302 119.194 -1.892 RESID 36 (M): HA 3.842 3.842 4.306 -0.464 RESID 36 (M): CA 56.606 56.606 56.078 0.528 RESID 36 (M): CB 28.453 28.453 31.780 -3.327 RESID 36 (M): H 8.487 8.487 7.818 0.669 RESID 37 (R): N 118.262 118.262 117.928 0.334 RESID 37 (R): HA 4.657 4.657 4.345 0.312 RESID 37 (R): CA 56.480 56.480 58.586 -2.106 RESID 37 (R): CB 26.740 26.740 30.307 -3.567 RESID 37 (R): H 8.330 8.330 7.704 0.626 RESID 38 (S): N 117.873 117.873 112.391 5.482 RESID 38 (S): H 7.815 7.815 7.497 0.318 RESID 39 (L): N 117.970 117.970 118.653 -0.683 RESID 39 (L): HA 4.072 4.072 4.355 -0.283 RESID 39 (L): CA 51.438 51.438 55.107 -3.669 RESID 39 (L): CB 38.162 38.162 41.841 -3.679 RESID 39 (L): H 7.326 7.326 7.862 -0.536 RESID 40 (G): N 106.755 106.755 105.445 1.310 RESID 40 (G): CA 42.664 42.664 44.654 -1.990 RESID 40 (G): H 7.636 7.636 7.601 0.035 RESID 41 (Q): N 118.316 118.316 119.926 -1.610 RESID 41 (Q): HA 4.285 4.285 4.513 -0.228 RESID 41 (Q): CA 50.853 50.853 54.618 -3.765 RESID 41 (Q): CB 27.311 27.311 32.044 -4.733 RESID 41 (Q): H 7.827 7.827 7.690 0.137 RESID 42 (N): N 115.866 115.866 120.481 -4.615 RESID 42 (N): HA 5.013 5.013 5.086 -0.073 RESID 42 (N): CA 48.562 48.562 50.615 -2.054 RESID 42 (N): CB 36.318 36.318 39.543 -3.225 RESID 42 (N): H 8.557 8.557 8.697 -0.140 RESID 44 (T): N 113.035 113.035 114.696 -1.661 RESID 44 (T): HA 4.296 4.296 4.482 -0.186 RESID 44 (T): CA 57.922 57.922 60.416 -2.494 RESID 44 (T): CB 68.317 68.317 70.650 -2.333 RESID 44 (T): H 8.694 8.694 8.002 0.692 RESID 45 (E): N 120.283 120.283 121.401 -1.118 RESID 45 (E): HA 3.896 3.896 4.062 -0.166 RESID 45 (E): CA 57.356 57.356 59.624 -2.268 RESID 45 (E): CB 25.716 25.716 29.343 -3.627 RESID 45 (E): H 8.687 8.687 8.905 -0.218 RESID 46 (A): N 120.685 120.685 121.688 -1.003 RESID 46 (A): HA 3.870 3.870 4.200 -0.330 RESID 46 (A): CA 52.316 52.316 54.767 -2.451 RESID 46 (A): CB 15.089 15.089 18.108 -3.019 RESID 46 (A): H 8.153 8.153 8.291 -0.138 RESID 47 (E): N 118.546 118.546 118.231 0.315 RESID 47 (E): HA 3.859 3.859 4.178 -0.319 RESID 47 (E): CA 56.508 56.508 58.973 -2.465 RESID 47 (E): CB 26.740 26.740 29.320 -2.579 RESID 47 (E): H 7.554 7.554 8.412 -0.858 RESID 48 (L): N 120.085 120.085 119.975 0.110 RESID 48 (L): HA 3.940 3.940 4.106 -0.166 RESID 48 (L): CA 55.368 55.368 57.832 -2.464 RESID 48 (L): CB 39.419 39.419 41.929 -2.510 RESID 48 (L): H 8.247 8.247 8.140 0.107 RESID 49 (Q): N 118.119 118.119 117.403 0.716 RESID 49 (Q): HA 3.913 3.913 3.997 -0.084 RESID 49 (Q): CA 56.703 56.703 59.004 -2.301 RESID 49 (Q): CB 26.397 26.397 28.463 -2.066 RESID 49 (Q): H 7.891 7.891 7.915 -0.024 RESID 50 (D): N 119.263 119.263 120.657 -1.394 RESID 50 (D): HA 4.179 4.179 4.463 -0.284 RESID 50 (D): CA 54.876 54.876 56.829 -1.953 RESID 50 (D): CB 37.248 37.248 40.936 -3.688 RESID 50 (D): H 7.803 7.803 7.625 0.178 RESID 51 (M): N 120.178 120.178 117.081 3.097 RESID 51 (M): HA 3.966 3.966 4.180 -0.214 RESID 51 (M): CA 57.074 57.074 58.835 -1.761 RESID 51 (M): CB 29.975 29.975 33.282 -3.307 RESID 51 (M): H 7.831 7.831 7.421 0.410 RESID 52 (I): N 116.856 116.856 120.391 -3.535 RESID 52 (I): HA 3.348 3.348 3.722 -0.374 RESID 52 (I): CA 61.675 61.675 63.885 -2.210 RESID 52 (I): CB 33.822 33.822 37.579 -3.757 RESID 52 (I): H 7.703 7.703 7.779 -0.076 RESID 53 (N): N 117.417 117.417 117.363 0.054 RESID 53 (N): HA 4.253 4.253 4.511 -0.258 RESID 53 (N): CA 53.041 53.041 55.747 -2.706 RESID 53 (N): CB 35.078 35.078 38.294 -3.216 RESID 53 (N): H 8.187 8.187 8.037 0.150 RESID 54 (E): N 116.996 116.996 118.334 -1.338 RESID 54 (E): HA 3.859 3.859 4.191 -0.332 RESID 54 (E): CA 55.874 55.874 58.721 -2.847 RESID 54 (E): CB 26.397 26.397 30.409 -4.012 RESID 54 (E): H 7.391 7.391 7.664 -0.273 RESID 55 (V): N 114.596 114.596 114.775 -0.179 RESID 55 (V): HA 3.987 3.987 4.158 -0.171 RESID 55 (V): CA 58.945 58.945 62.496 -3.551 RESID 55 (V): CB 30.738 30.738 32.817 -2.079 RESID 55 (V): H 7.151 7.151 7.572 -0.421 RESID 56 (D): N 119.670 119.670 122.528 -2.858 RESID 56 (D): HA 4.317 4.317 4.498 -0.181 RESID 56 (D): CA 51.356 51.356 55.633 -4.277 RESID 56 (D): CB 37.591 37.591 41.022 -3.431 RESID 56 (D): H 7.913 7.913 8.308 -0.395 RESID 57 (A): N 131.491 131.491 128.208 3.283 RESID 57 (A): HA 4.101 4.101 4.158 -0.057 RESID 57 (A): CA 51.183 51.183 53.540 -2.357 RESID 57 (A): H 8.126 8.126 8.700 -0.574 RESID 58 (D): N 114.255 114.255 117.749 -3.494 RESID 58 (D): HA 4.434 4.434 4.630 -0.196 RESID 58 (D): CA 49.960 49.960 54.600 -4.640 RESID 58 (D): CB 36.563 36.563 42.055 -5.492 RESID 58 (D): H 8.130 8.130 8.119 0.011 RESID 59 (G): N 108.987 108.987 108.227 0.760 RESID 59 (G): CA 44.296 44.296 45.304 -1.008 RESID 59 (G): H 7.504 7.504 8.754 -1.250 RESID 60 (N): N 118.770 118.770 118.531 0.239 RESID 60 (N): HA 4.429 4.429 4.859 -0.430 RESID 60 (N): CA 49.859 49.859 52.639 -2.780 RESID 60 (N): CB 34.507 34.507 40.378 -5.871 RESID 60 (N): H 8.095 8.095 8.582 -0.487 RESID 61 (G): N 112.773 112.773 109.367 3.406 RESID 61 (G): CA 42.712 42.712 45.358 -2.647 RESID 61 (G): H 10.280 10.280 8.881 1.399 RESID 62 (T): N 108.117 108.117 111.029 -2.912 RESID 62 (T): HA 4.672 4.672 4.987 -0.315 RESID 62 (T): CA 56.878 56.878 60.034 -3.156 RESID 62 (T): CB 69.688 69.688 71.660 -1.972 RESID 62 (T): H 7.475 7.475 7.656 -0.181 RESID 63 (I): N 122.642 122.642 122.286 0.356 RESID 63 (I): HA 4.796 4.796 4.381 0.415 RESID 63 (I): CA 57.812 57.812 59.990 -2.178 RESID 63 (I): CB 37.363 37.363 41.103 -3.740 RESID 63 (I): H 8.449 8.449 8.331 0.118 RESID 64 (D): N 128.633 128.633 126.502 2.131 RESID 64 (D): HA 5.316 5.316 5.345 -0.029 RESID 64 (D): CA 49.280 49.280 53.239 -3.959 RESID 64 (D): CB 39.761 39.761 43.689 -3.928 RESID 64 (D): H 9.011 9.011 8.465 0.546 RESID 65 (F): N 118.892 118.892 116.537 2.355 RESID 65 (F): HA 3.767 3.767 4.644 -0.877 RESID 65 (F): CA 60.213 60.213 60.603 -0.390 RESID 65 (F): H 8.766 8.766 8.346 0.420 RESID 67 (E): N 118.675 118.675 114.894 3.781 RESID 67 (E): HA 3.837 3.837 4.226 -0.389 RESID 67 (E): CA 56.605 56.605 56.439 0.166 RESID 67 (E): CB 26.397 26.397 28.353 -1.956 RESID 67 (E): H 7.487 7.487 8.338 -0.851 RESID 68 (F): N 123.182 123.182 121.811 1.371 RESID 68 (F): HA 3.668 3.668 4.248 -0.580 RESID 68 (F): CA 58.429 58.429 61.986 -3.557 RESID 68 (F): CB 37.591 37.591 39.787 -2.196 RESID 68 (F): H 8.066 8.066 7.668 0.398 RESID 69 (L): N 119.530 119.530 113.281 6.249 RESID 69 (L): HA 3.955 3.955 4.327 -0.372 RESID 69 (L): CA 54.774 54.774 56.094 -1.320 RESID 69 (L): CB 39.419 39.419 40.251 -0.832 RESID 69 (L): H 8.672 8.672 8.523 0.149 RESID 70 (T): N 113.765 113.765 116.313 -2.548 RESID 70 (T): HA 3.806 3.806 3.989 -0.183 RESID 70 (T): CA 63.861 63.861 66.715 -2.854 RESID 70 (T): CB 66.147 66.147 68.528 -2.380 RESID 70 (T): H 7.909 7.909 7.263 0.646 RESID 71 (M): N 119.518 119.518 120.021 -0.503 RESID 71 (M): HA 3.881 3.881 4.129 -0.248 RESID 71 (M): CA 56.106 56.106 58.521 -2.415 RESID 71 (M): CB 29.595 29.595 32.571 -2.975 RESID 71 (M): H 7.120 7.120 7.508 -0.388 RESID 72 (M): N 116.280 116.280 118.896 -2.616 RESID 72 (M): HA 3.817 3.817 4.093 -0.276 RESID 72 (M): CA 55.111 55.111 58.780 -3.669 RESID 72 (M): CB 27.892 27.892 32.914 -5.022 RESID 72 (M): H 7.737 7.737 7.687 0.050 RESID 73 (A): N 119.984 119.984 118.889 1.095 RESID 73 (A): HA 3.838 3.838 4.154 -0.316 RESID 73 (A): CA 51.812 51.812 53.857 -2.045 RESID 73 (A): CB 15.203 15.203 18.376 -3.173 RESID 73 (A): H 8.322 8.322 7.650 0.672 RESID 74 (R): N 116.354 116.354 118.899 -2.545 RESID 74 (R): HA 3.838 3.838 4.151 -0.313 RESID 74 (R): CA 55.957 55.957 58.995 -3.038 RESID 74 (R): CB 25.255 25.255 30.435 -5.180 RESID 74 (R): H 7.264 7.264 7.446 -0.182 RESID 75 (K): N 120.084 120.084 118.602 1.482 RESID 75 (K): HA 3.948 3.948 4.392 -0.444 RESID 75 (K): CA 54.859 54.859 57.459 -2.600 RESID 75 (K): CB 28.681 28.681 32.020 -3.339 RESID 75 (K): H 7.756 7.756 7.622 0.134 RESID 76 (M): N 117.139 117.139 117.945 -0.806 RESID 76 (M): HA 4.168 4.168 4.401 -0.233 RESID 76 (M): CA 54.704 54.704 56.514 -1.810 RESID 76 (M): CB 30.052 30.052 32.356 -2.304 RESID 76 (M): H 7.985 7.985 7.512 0.473 RESID 77 (K): N 116.614 116.614 117.569 -0.955 RESID 77 (K): HA 4.221 4.221 4.411 -0.190 RESID 77 (K): CA 53.184 53.184 56.185 -3.001 RESID 77 (K): CB 26.283 26.283 32.770 -6.487 RESID 77 (K): H 7.275 7.275 7.428 -0.153 RESID 78 (D): N 123.187 123.187 120.253 2.934 RESID 78 (D): HA 4.451 4.451 4.772 -0.321 RESID 78 (D): CA 51.732 51.732 54.670 -2.938 RESID 78 (D): CB 38.391 38.391 41.397 -3.006 RESID 78 (D): H 8.181 8.181 7.743 0.438 RESID 79 (T): N 114.325 114.325 110.101 4.224 RESID 79 (T): HA 4.034 4.034 3.960 0.074 RESID 79 (T): CA 61.322 61.322 64.063 -2.741 RESID 79 (T): CB 66.147 66.147 67.381 -1.234 RESID 79 (T): H 8.377 8.377 7.926 0.451 RESID 80 (D): N 120.844 120.844 119.962 0.882 RESID 80 (D): HA 4.305 4.305 4.838 -0.533 RESID 80 (D): CA 51.672 51.672 54.756 -3.084 RESID 80 (D): CB 37.591 37.591 40.846 -3.255 RESID 80 (D): H 8.223 8.223 8.533 -0.310 RESID 81 (S): N 115.729 115.729 114.477 1.252 RESID 81 (S): HA 3.911 3.911 4.495 -0.584 RESID 81 (S): CA 57.939 57.939 59.748 -1.809 RESID 81 (S): CB 60.664 60.664 62.756 -2.092 RESID 81 (S): H 7.785 7.785 8.354 -0.569 RESID 82 (E): N 121.960 121.960 122.844 -0.884 RESID 82 (E): HA 3.896 3.896 4.066 -0.170 RESID 82 (E): CA 56.829 56.829 59.069 -2.240 RESID 82 (E): CB 26.625 26.625 29.411 -2.786 RESID 82 (E): H 8.208 8.208 8.575 -0.367 RESID 83 (E): N 118.040 118.040 117.577 0.463 RESID 83 (E): HA 3.838 3.838 4.129 -0.291 RESID 83 (E): CA 55.945 55.945 58.845 -2.900 RESID 83 (E): CB 26.832 26.832 29.219 -2.387 RESID 83 (E): H 7.898 7.898 7.866 0.032 RESID 84 (E): N 118.825 118.825 120.280 -1.455 RESID 84 (E): CA 54.758 54.758 58.534 -3.776 RESID 84 (E): CB 30.852 30.852 30.052 0.800 RESID 84 (E): H 8.154 8.154 7.406 0.748 RESID 85 (I): N 119.310 119.310 118.834 0.476 RESID 85 (I): HA 3.767 3.767 3.857 -0.090 RESID 85 (I): CA 59.858 59.858 64.499 -4.641 RESID 85 (I): CB 35.649 35.649 38.014 -2.365 RESID 85 (I): H 7.793 7.793 7.447 0.346 RESID 86 (R): N 120.640 120.640 118.992 1.648 RESID 86 (R): HA 3.925 3.925 3.887 0.038 RESID 86 (R): CA 57.265 57.265 59.058 -1.793 RESID 86 (R): CB 26.854 26.854 29.261 -2.407 RESID 86 (R): H 8.177 8.177 7.809 0.368 RESID 87 (E): N 119.448 119.448 119.296 0.152 RESID 87 (E): HA 3.852 3.852 4.196 -0.344 RESID 87 (E): CA 56.643 56.643 58.416 -1.773 RESID 87 (E): CB 26.054 26.054 29.520 -3.466 RESID 87 (E): H 7.828 7.828 7.595 0.233 RESID 88 (A): N 122.592 122.592 121.969 0.623 RESID 88 (A): HA 4.028 4.028 4.328 -0.300 RESID 88 (A): CA 52.596 52.596 54.380 -1.784 RESID 88 (A): CB 14.632 14.632 18.555 -3.923 RESID 88 (A): H 8.283 8.283 7.788 0.495 RESID 89 (F): N 119.245 119.245 118.811 0.434 RESID 89 (F): HA 3.114 3.114 4.034 -0.920 RESID 89 (F): CA 59.545 59.545 61.554 -2.009 RESID 89 (F): CB 36.335 36.335 39.559 -3.224 RESID 89 (F): H 8.423 8.423 7.630 0.793 RESID 90 (R): N 117.455 117.455 118.558 -1.103 RESID 90 (R): HA 3.849 3.849 4.217 -0.368 RESID 90 (R): CA 56.313 56.313 59.023 -2.710 RESID 90 (R): CB 27.197 27.197 29.821 -2.624 RESID 90 (R): H 7.840 7.840 7.762 0.078 RESID 91 (V): N 118.698 118.698 118.325 0.373 RESID 91 (V): HA 3.252 3.252 3.833 -0.581 RESID 91 (V): CA 63.333 63.333 64.445 -1.112 RESID 91 (V): CB 28.110 28.110 31.124 -3.014 RESID 91 (V): H 7.262 7.262 7.496 -0.234 RESID 92 (F): N 112.495 112.495 117.601 -5.106 RESID 92 (F): HA 3.934 3.934 4.354 -0.420 RESID 92 (F): CA 57.181 57.181 60.419 -3.239 RESID 92 (F): CB 39.419 39.419 40.026 -0.607 RESID 92 (F): H 6.693 6.693 7.452 -0.759 RESID 93 (D): N 117.214 117.214 118.876 -1.662 RESID 93 (D): HA 4.434 4.434 4.666 -0.232 RESID 93 (D): CA 49.781 49.781 52.628 -2.847 RESID 93 (D): CB 36.449 36.449 39.245 -2.796 RESID 93 (D): H 7.954 7.954 8.115 -0.161 RESID 94 (K): N 125.565 125.565 123.362 2.203 RESID 94 (K): HA 3.779 3.779 4.299 -0.520 RESID 94 (K): CA 55.679 55.679 58.698 -3.019 RESID 94 (K): CB 29.595 29.595 32.611 -3.016 RESID 94 (K): H 7.671 7.671 7.967 -0.296 RESID 95 (D): N 114.041 114.041 116.473 -2.432 RESID 95 (D): HA 4.408 4.408 4.836 -0.428 RESID 95 (D): CA 50.213 50.213 53.547 -3.334 RESID 95 (D): CB 36.563 36.563 41.252 -4.689 RESID 95 (D): H 7.944 7.944 8.066 -0.122 RESID 96 (G): N 108.849 108.849 108.401 0.448 RESID 96 (G): CA 44.199 44.199 46.095 -1.896 RESID 96 (G): H 7.529 7.529 7.753 -0.224 RESID 97 (N): N 119.410 119.410 119.872 -0.462 RESID 97 (N): HA 4.424 4.424 4.722 -0.298 RESID 97 (N): CA 49.683 49.683 53.247 -3.564 RESID 97 (N): CB 36.563 36.563 38.640 -2.077 RESID 97 (N): H 8.234 8.234 8.463 -0.229 RESID 98 (G): N 112.073 112.073 106.254 5.819 RESID 98 (G): CA 42.176 42.176 46.099 -3.923 RESID 98 (G): H 10.298 10.298 8.555 1.743 RESID 99 (Y): N 116.011 116.011 118.276 -2.265 RESID 99 (Y): HA 4.818 4.818 5.068 -0.250 RESID 99 (Y): CA 53.681 53.681 56.979 -3.298 RESID 99 (Y): CB 39.875 39.875 42.078 -2.203 RESID 99 (Y): H 7.497 7.497 7.684 -0.187 RESID 100 (I): N 126.793 126.793 120.752 6.041 RESID 100 (I): HA 4.423 4.423 4.264 0.159 RESID 100 (I): CA 58.629 58.629 60.713 -2.084 RESID 100 (I): CB 35.748 35.748 39.833 -4.085 RESID 100 (I): H 9.833 9.833 8.720 1.113 RESID 101 (S): N 123.825 123.825 123.237 0.588 RESID 101 (S): HA 4.657 4.657 4.622 0.035 RESID 101 (S): CA 53.060 53.060 57.068 -4.008 RESID 101 (S): CB 64.091 64.091 64.727 -0.636 RESID 101 (S): H 8.870 8.870 8.862 0.008 RESID 102 (A): N 122.909 122.909 129.144 -6.235 RESID 102 (A): HA 3.764 3.764 4.116 -0.352 RESID 102 (A): CA 53.050 53.050 54.996 -1.946 RESID 102 (A): CB 14.975 14.975 18.657 -3.682 RESID 102 (A): H 9.209 9.209 9.122 0.087 RESID 103 (A): N 118.692 118.692 120.429 -1.737 RESID 103 (A): HA 3.874 3.874 3.991 -0.117 RESID 103 (A): CA 52.485 52.485 55.163 -2.678 RESID 103 (A): CB 15.203 15.203 18.289 -3.086 RESID 103 (A): H 8.146 8.146 7.910 0.236 RESID 104 (E): N 120.098 120.098 118.737 1.361 RESID 104 (E): HA 3.863 3.863 4.167 -0.304 RESID 104 (E): CA 56.575 56.575 59.284 -2.709 RESID 104 (E): CB 25.369 25.369 29.663 -4.294 RESID 104 (E): H 7.832 7.832 8.175 -0.343 RESID 105 (L): N 121.466 121.466 118.209 3.257 RESID 105 (L): HA 4.116 4.116 4.454 -0.338 RESID 105 (L): CA 55.696 55.696 58.116 -2.420 RESID 105 (L): CB 38.962 38.962 41.786 -2.824 RESID 105 (L): H 8.300 8.300 7.601 0.699 RESID 106 (R): N 118.978 118.978 119.325 -0.347 RESID 106 (R): HA 3.852 3.852 4.067 -0.215 RESID 106 (R): CA 57.434 57.434 59.218 -1.784 RESID 106 (R): CB 27.084 27.084 29.643 -2.559 RESID 106 (R): H 8.882 8.882 8.422 0.460 RESID 107 (H): N 118.543 118.543 119.357 -0.814 RESID 107 (H): HA 4.200 4.200 4.344 -0.144 RESID 107 (H): CA 56.825 56.825 59.716 -2.891 RESID 107 (H): CB 26.740 26.740 29.930 -3.191 RESID 107 (H): H 7.991 7.991 7.899 0.092 RESID 108 (V): N 118.687 118.687 118.651 0.036 RESID 108 (V): HA 3.092 3.092 3.693 -0.601 RESID 108 (V): CA 64.210 64.210 66.237 -2.027 RESID 108 (V): CB 28.910 28.910 31.452 -2.542 RESID 108 (V): H 7.425 7.425 7.638 -0.213 RESID 109 (M): N 115.725 115.725 116.835 -1.110 RESID 109 (M): HA 3.944 3.944 4.288 -0.344 RESID 109 (M): CA 55.212 55.212 58.089 -2.877 RESID 109 (M): CB 27.425 27.425 32.450 -5.025 RESID 109 (M): H 7.972 7.972 7.444 0.528 RESID 110 (T): N 116.999 116.999 114.408 2.591 RESID 110 (T): HA 3.852 3.852 4.426 -0.574 RESID 110 (T): CA 63.918 63.918 64.602 -0.684 RESID 110 (T): CB 65.844 65.844 68.550 -2.706 RESID 110 (T): H 8.691 8.691 8.201 0.490 RESID 111 (N): N 123.893 123.893 120.536 3.357 RESID 111 (N): HA 4.241 4.241 4.456 -0.215 RESID 111 (N): CA 52.949 52.949 54.992 -2.043 RESID 111 (N): CB 34.964 34.964 38.509 -3.545 RESID 111 (N): H 7.911 7.911 8.035 -0.124 RESID 112 (L): N 119.244 119.244 119.228 0.016 RESID 112 (L): HA 4.072 4.072 4.231 -0.159 RESID 112 (L): CA 52.901 52.901 55.146 -2.245 RESID 112 (L): CB 39.533 39.533 42.349 -2.816 RESID 112 (L): H 7.618 7.618 7.438 0.180 RESID 113 (G): N 107.263 107.263 107.445 -0.182 RESID 113 (G): CA 42.437 42.437 44.600 -2.163 RESID 113 (G): H 7.743 7.743 7.412 0.331 RESID 114 (E): N 120.073 120.073 119.926 0.147 RESID 114 (E): HA 4.290 4.290 4.549 -0.259 RESID 114 (E): CA 51.526 51.526 55.096 -3.570 RESID 114 (E): CB 27.539 27.539 32.703 -5.165 RESID 114 (E): H 7.857 7.857 7.775 0.082 RESID 115 (K): N 124.142 124.142 124.398 -0.256 RESID 115 (K): HA 4.220 4.220 4.556 -0.336 RESID 115 (K): CA 52.894 52.894 55.983 -3.090 RESID 115 (K): CB 29.481 29.481 33.154 -3.673 RESID 115 (K): H 8.377 8.377 8.518 -0.141 RESID 116 (L): N 125.240 125.240 125.719 -0.479 RESID 116 (L): HA 4.472 4.472 4.603 -0.131 RESID 116 (L): CA 51.438 51.438 53.711 -2.273 RESID 116 (L): CB 40.675 40.675 44.438 -3.764 RESID 116 (L): H 8.002 8.002 8.543 -0.541 RESID 117 (T): N 113.520 113.520 112.966 0.554 RESID 117 (T): CA 57.922 57.922 61.075 -3.153 RESID 117 (T): CB 68.352 68.352 70.903 -2.552 RESID 117 (T): H 8.927 8.927 8.544 0.383 RESID 118 (D): N 120.859 120.859 122.774 -1.915 RESID 118 (D): HA 4.043 4.043 4.437 -0.394 RESID 118 (D): CA 55.165 55.165 57.960 -2.795 RESID 118 (D): CB 36.774 36.774 40.767 -3.993 RESID 118 (D): H 8.754 8.754 8.839 -0.085 RESID 119 (E): N 119.112 119.112 118.376 0.736 RESID 119 (E): HA 3.927 3.927 4.073 -0.146 RESID 119 (E): CA 57.190 57.190 58.904 -1.714 RESID 119 (E): CB 26.283 26.283 29.404 -3.121 RESID 119 (E): H 8.507 8.507 8.729 -0.222 RESID 120 (E): N 120.059 120.059 118.061 1.998 RESID 120 (E): HA 3.858 3.858 4.162 -0.304 RESID 120 (E): CA 56.459 56.459 58.283 -1.824 RESID 120 (E): CB 27.517 27.517 29.810 -2.293 RESID 120 (E): H 7.809 7.809 8.057 -0.248 RESID 121 (V): N 120.512 120.512 120.850 -0.338 RESID 121 (V): HA 3.472 3.472 3.666 -0.194 RESID 121 (V): CA 64.082 64.082 66.692 -2.610 RESID 121 (V): CB 28.567 28.567 31.634 -3.067 RESID 121 (V): H 7.898 7.898 7.413 0.485 RESID 122 (D): N 119.857 119.857 119.199 0.658 RESID 122 (D): HA 4.168 4.168 4.330 -0.162 RESID 122 (D): CA 54.906 54.906 57.503 -2.597 RESID 122 (D): CB 37.477 37.477 40.893 -3.416 RESID 122 (D): H 7.897 7.897 7.917 -0.020 RESID 123 (E): N 119.630 119.630 118.274 1.356 RESID 123 (E): HA 3.838 3.838 4.104 -0.266 RESID 123 (E): CA 57.077 57.077 58.581 -1.504 RESID 123 (E): CB 26.169 26.169 29.700 -3.531 RESID 123 (E): H 7.963 7.963 7.655 0.308 RESID 124 (M): N 119.144 119.144 116.966 2.178 RESID 124 (M): HA 3.859 3.859 4.271 -0.412 RESID 124 (M): CA 56.508 56.508 57.349 -0.841 RESID 124 (M): CB 29.253 29.253 32.983 -3.731 RESID 124 (M): H 7.631 7.631 7.689 -0.058 RESID 125 (I): N 117.557 117.557 119.899 -2.342 RESID 125 (I): HA 3.284 3.284 3.847 -0.563 RESID 125 (I): CA 61.139 61.139 63.865 -2.726 RESID 125 (I): CB 34.050 34.050 37.661 -3.611 RESID 125 (I): H 7.669 7.669 7.617 0.052 RESID 126 (R): N 118.414 118.414 119.931 -1.517 RESID 126 (R): HA 3.858 3.858 4.154 -0.296 RESID 126 (R): CA 56.802 56.802 58.785 -1.983 RESID 126 (R): CB 27.425 27.425 29.717 -2.292 RESID 126 (R): H 7.952 7.952 7.516 0.436 RESID 127 (E): N 116.143 116.143 118.023 -1.880 RESID 127 (E): HA 3.858 3.858 4.263 -0.405 RESID 127 (E): CA 56.215 56.215 58.197 -1.982 RESID 127 (E): CB 27.197 27.197 29.949 -2.752 RESID 127 (E): H 7.294 7.294 8.169 -0.875 RESID 128 (A): N 116.994 116.994 119.833 -2.839 RESID 128 (A): HA 4.453 4.453 4.386 0.067 RESID 128 (A): CA 48.172 48.172 51.950 -3.779 RESID 128 (A): CB 19.772 19.772 20.439 -0.666 RESID 128 (A): H 7.110 7.110 7.051 0.059 RESID 129 (D): N 117.846 117.846 121.703 -3.857 RESID 129 (D): HA 4.442 4.442 5.239 -0.797 RESID 129 (D): CA 51.633 51.633 54.287 -2.654 RESID 129 (D): CB 38.505 38.505 40.834 -2.329 RESID 129 (D): H 7.508 7.508 8.630 -1.122 RESID 130 (I): N 128.118 128.118 121.404 6.714 RESID 130 (I): HA 3.750 3.750 4.064 -0.314 RESID 130 (I): CA 60.583 60.583 63.732 -3.149 RESID 130 (I): CB 35.763 35.763 38.169 -2.406 RESID 130 (I): H 8.168 8.168 8.529 -0.361 RESID 131 (D): N 116.572 116.572 120.452 -3.880 RESID 131 (D): HA 4.296 4.296 4.590 -0.294 RESID 131 (D): CA 51.122 51.122 53.732 -2.610 RESID 131 (D): CB 37.477 37.477 41.082 -3.605 RESID 131 (D): H 8.136 8.136 8.271 -0.135 RESID 132 (G): N 108.411 108.411 109.369 -0.958 RESID 132 (G): CA 44.507 44.507 46.007 -1.500 RESID 132 (G): H 7.460 7.460 8.315 -0.855 RESID 133 (D): N 120.424 120.424 119.455 0.969 RESID 133 (D): HA 4.296 4.296 4.445 -0.149 RESID 133 (D): CA 50.853 50.853 53.556 -2.704 RESID 133 (D): H 8.177 8.177 8.106 0.071 RESID 134 (G): N 112.396 112.396 109.239 3.157 RESID 134 (G): CA 43.053 43.053 45.148 -2.095 RESID 134 (G): H 10.043 10.043 8.019 2.024 RESID 135 (Q): N 115.588 115.588 118.659 -3.071 RESID 135 (Q): HA 4.804 4.804 5.364 -0.560 RESID 135 (Q): CA 50.415 50.415 54.004 -3.589 RESID 135 (Q): CB 30.281 30.281 33.410 -3.129 RESID 135 (Q): H 7.866 7.866 7.735 0.131 RESID 136 (V): N 124.910 124.910 121.309 3.601 RESID 136 (V): HA 4.999 4.999 4.420 0.579 RESID 136 (V): CA 58.707 58.707 60.979 -2.272 RESID 136 (V): CB 31.080 31.080 33.241 -2.161 RESID 136 (V): H 8.856 8.856 8.690 0.166 RESID 137 (N): N 129.009 129.009 121.753 7.256 RESID 137 (N): HA 5.173 5.173 4.901 0.272 RESID 137 (N): CA 48.083 48.083 51.540 -3.457 RESID 137 (N): CB 35.634 35.634 40.918 -5.284 RESID 137 (N): H 9.390 9.390 8.531 0.859 RESID 138 (Y): N 118.471 118.471 120.813 -2.342 RESID 138 (Y): HA 4.478 4.478 4.359 0.119 RESID 138 (Y): CA 59.799 59.799 61.244 -1.445 RESID 138 (Y): CB 35.535 35.535 37.489 -1.954 RESID 138 (Y): H 8.075 8.075 8.559 -0.484 RESID 139 (E): N 118.535 118.535 119.520 -0.985 RESID 139 (E): HA 3.838 3.838 4.012 -0.174 RESID 139 (E): CA 57.532 57.532 59.077 -1.545 RESID 139 (E): CB 25.940 25.940 28.809 -2.869 RESID 139 (E): H 7.925 7.925 8.073 -0.148 RESID 140 (E): N 119.583 119.583 119.034 0.549 RESID 140 (E): HA 3.849 3.849 4.119 -0.270 RESID 140 (E): CA 56.082 56.082 58.831 -2.749 RESID 140 (E): CB 26.511 26.511 29.455 -2.944 RESID 140 (E): H 8.664 8.664 8.485 0.179 RESID 141 (F): N 123.810 123.810 120.581 3.229 RESID 141 (F): HA 3.721 3.721 4.212 -0.491 RESID 141 (F): CA 59.092 59.092 61.553 -2.461 RESID 141 (F): CB 37.705 37.705 39.483 -1.778 RESID 141 (F): H 8.395 8.395 8.414 -0.019 RESID 142 (V): N 118.551 118.551 118.300 0.251 RESID 142 (V): HA 3.092 3.092 3.641 -0.549 RESID 142 (V): CA 64.182 64.182 66.164 -1.982 RESID 142 (V): CB 28.796 28.796 31.785 -2.989 RESID 142 (V): H 8.484 8.484 8.081 0.403 RESID 143 (Q): N 119.672 119.672 118.712 0.960 RESID 143 (Q): HA 3.838 3.838 4.158 -0.320 RESID 143 (Q): CA 56.273 56.273 57.992 -1.719 RESID 143 (Q): CB 24.912 24.912 28.591 -3.679 RESID 143 (Q): H 7.803 7.803 7.633 0.170 RESID 144 (M): N 116.710 116.710 118.572 -1.862 RESID 144 (M): HA 3.943 3.943 4.090 -0.147 RESID 144 (M): CA 55.387 55.387 58.428 -3.041 RESID 144 (M): CB 29.709 29.709 32.344 -2.635 RESID 144 (M): H 7.322 7.322 7.419 -0.097 RESID 145 (M): N 114.879 114.879 113.404 1.475 RESID 145 (M): HA 4.062 4.062 4.541 -0.479 RESID 145 (M): CA 53.291 53.291 55.484 -2.193 RESID 145 (M): CB 29.253 29.253 32.760 -3.507 RESID 145 (M): H 7.467 7.467 7.584 -0.117 RESID 146 (T): N 108.698 108.698 110.440 -1.742 RESID 146 (T): HA 4.136 4.136 4.330 -0.194 RESID 146 (T): CA 59.201 59.201 61.798 -2.597 RESID 146 (T): CB 67.404 67.404 69.573 -2.169 RESID 146 (T): H 7.551 7.551 7.554 -0.003 RESID 147 (A): N 126.669 126.669 125.098 1.571 RESID 147 (A): HA 4.145 4.145 4.435 -0.290 RESID 147 (A): CA 50.073 50.073 51.803 -1.730 RESID 147 (A): CB 16.345 16.345 19.999 -3.654 RESID 147 (A): H 7.596 7.596 7.323 0.273 N HA C CA CB H RESID 3 (Q): -0.400 -0.371 ----- -2.537 ----- -0.280 RESID 4 (L): -3.063 -0.140 ----- -3.206 -1.754 -0.960 RESID 5 (T): -3.750 -0.137 ----- -3.998 -0.798 0.255 RESID 6 (E): -0.503 -0.325 ----- -1.390 -3.155 0.180 RESID 7 (E): 0.738 -0.268 ----- -1.968 -3.431 0.076 RESID 8 (Q): 0.858 -0.395 ----- -1.860 -2.412 -0.339 RESID 9 (I): 0.724 -0.132 ----- -1.323 ----- -0.330 RESID 10 (A): -0.009 -0.222 ----- -2.489 -3.270 0.393 RESID 11 (E): -0.103 -0.336 ----- -1.721 -2.804 -0.161 RESID 12 (F): -4.301 0.185 ----- -1.267 -3.342 0.173 RESID 13 (K): 3.464 0.788 ----- -2.051 -5.687 1.534 RESID 14 (E): 2.190 -0.245 ----- -2.147 -3.508 0.304 RESID 15 (A): 3.052 -0.463 ----- -1.444 -3.800 0.253 RESID 16 (F): 0.289 -0.871 ----- -0.972 -2.918 0.303 RESID 17 (S): 1.100 -0.368 ----- -1.728 -2.651 0.061 RESID 18 (L): -0.908 -0.327 ----- -2.425 -3.768 -0.215 RESID 19 (F): -0.615 ----- ----- -2.304 ----- -0.498 RESID 20 (D): -3.050 -0.364 ----- -3.778 -3.372 -0.204 RESID 21 (K): 3.534 -0.357 ----- -1.955 -2.672 -0.387 RESID 22 (D): -4.368 -0.288 ----- -4.595 -5.130 -0.251 RESID 23 (G): 1.419 ----- ----- -1.545 ----- -0.671 RESID 24 (D): 0.744 -0.372 ----- -3.608 -4.518 0.043 RESID 25 (G): 1.842 ----- ----- -2.808 ----- 2.157 RESID 26 (T): -0.114 -0.392 ----- -3.883 -2.216 -0.959 RESID 27 (I): 2.534 0.233 ----- -1.611 -1.182 1.097 RESID 28 (T): -6.937 -0.364 ----- -5.792 -0.099 0.064 RESID 29 (T): -2.646 -0.343 ----- -2.477 -3.248 0.289 RESID 30 (K): -0.483 -0.171 ----- -2.726 -1.664 -1.023 RESID 31 (E): 0.881 -0.202 ----- -2.318 -2.130 -0.634 RESID 32 (L): -0.601 -0.271 ----- -2.215 -2.256 0.930 RESID 33 (G): 0.446 ----- ----- -1.649 ----- 0.936 RESID 34 (T): -1.032 -0.139 ----- -2.917 -2.494 -0.142 RESID 35 (V): 1.068 -0.349 ----- -0.718 -2.947 -0.025 RESID 36 (M): -1.892 -0.464 ----- 0.528 -3.327 0.669 RESID 37 (R): 0.334 0.312 ----- -2.106 -3.567 0.626 RESID 38 (S): 5.482 ----- ----- ----- ----- 0.318 RESID 39 (L): -0.683 -0.283 ----- -3.669 -3.679 -0.536 RESID 40 (G): 1.310 ----- ----- -1.990 ----- 0.035 RESID 41 (Q): -1.610 -0.228 ----- -3.765 -4.733 0.137 RESID 42 (N): -4.615 -0.073 ----- -2.054 -3.225 -0.140 RESID 44 (T): -1.661 -0.186 ----- -2.494 -2.333 0.692 RESID 45 (E): -1.118 -0.166 ----- -2.268 -3.627 -0.218 RESID 46 (A): -1.003 -0.330 ----- -2.451 -3.019 -0.138 RESID 47 (E): 0.315 -0.319 ----- -2.465 -2.579 -0.858 RESID 48 (L): 0.110 -0.166 ----- -2.464 -2.510 0.107 RESID 49 (Q): 0.716 -0.084 ----- -2.301 -2.066 -0.024 RESID 50 (D): -1.394 -0.284 ----- -1.953 -3.688 0.178 RESID 51 (M): 3.097 -0.214 ----- -1.761 -3.307 0.410 RESID 52 (I): -3.535 -0.374 ----- -2.210 -3.757 -0.076 RESID 53 (N): 0.054 -0.258 ----- -2.706 -3.216 0.150 RESID 54 (E): -1.338 -0.332 ----- -2.847 -4.012 -0.273 RESID 55 (V): -0.179 -0.171 ----- -3.551 -2.079 -0.421 RESID 56 (D): -2.858 -0.181 ----- -4.277 -3.431 -0.395 RESID 57 (A): 3.283 -0.057 ----- -2.357 ----- -0.574 RESID 58 (D): -3.494 -0.196 ----- -4.640 -5.492 0.011 RESID 59 (G): 0.760 ----- ----- -1.008 ----- -1.250 RESID 60 (N): 0.239 -0.430 ----- -2.780 -5.871 -0.487 RESID 61 (G): 3.406 ----- ----- -2.647 ----- 1.399 RESID 62 (T): -2.912 -0.315 ----- -3.156 -1.972 -0.181 RESID 63 (I): 0.356 0.415 ----- -2.178 -3.740 0.118 RESID 64 (D): 2.131 -0.029 ----- -3.959 -3.928 0.546 RESID 65 (F): 2.355 -0.877 ----- -0.390 ----- 0.420 RESID 67 (E): 3.781 -0.389 ----- 0.166 -1.956 -0.851 RESID 68 (F): 1.371 -0.580 ----- -3.557 -2.196 0.398 RESID 69 (L): 6.249 -0.372 ----- -1.320 -0.832 0.149 RESID 70 (T): -2.548 -0.183 ----- -2.854 -2.380 0.646 RESID 71 (M): -0.503 -0.248 ----- -2.415 -2.975 -0.388 RESID 72 (M): -2.616 -0.276 ----- -3.669 -5.022 0.050 RESID 73 (A): 1.095 -0.316 ----- -2.045 -3.173 0.672 RESID 74 (R): -2.545 -0.313 ----- -3.038 -5.180 -0.182 RESID 75 (K): 1.482 -0.444 ----- -2.600 -3.339 0.134 RESID 76 (M): -0.806 -0.233 ----- -1.810 -2.304 0.473 RESID 77 (K): -0.955 -0.190 ----- -3.001 -6.487 -0.153 RESID 78 (D): 2.934 -0.321 ----- -2.938 -3.006 0.438 RESID 79 (T): 4.224 0.074 ----- -2.741 -1.234 0.451 RESID 80 (D): 0.882 -0.533 ----- -3.084 -3.255 -0.310 RESID 81 (S): 1.252 -0.584 ----- -1.809 -2.092 -0.569 RESID 82 (E): -0.884 -0.170 ----- -2.240 -2.786 -0.367 RESID 83 (E): 0.463 -0.291 ----- -2.900 -2.387 0.032 RESID 84 (E): -1.455 ----- ----- -3.776 0.800 0.748 RESID 85 (I): 0.476 -0.090 ----- -4.641 -2.365 0.346 RESID 86 (R): 1.648 0.038 ----- -1.793 -2.407 0.368 RESID 87 (E): 0.152 -0.344 ----- -1.773 -3.466 0.233 RESID 88 (A): 0.623 -0.300 ----- -1.784 -3.923 0.495 RESID 89 (F): 0.434 -0.920 ----- -2.009 -3.224 0.793 RESID 90 (R): -1.103 -0.368 ----- -2.710 -2.624 0.078 RESID 91 (V): 0.373 -0.581 ----- -1.112 -3.014 -0.234 RESID 92 (F): -5.106 -0.420 ----- -3.239 -0.607 -0.759 RESID 93 (D): -1.662 -0.232 ----- -2.847 -2.796 -0.161 RESID 94 (K): 2.203 -0.520 ----- -3.019 -3.016 -0.296 RESID 95 (D): -2.432 -0.428 ----- -3.334 -4.689 -0.122 RESID 96 (G): 0.448 ----- ----- -1.896 ----- -0.224 RESID 97 (N): -0.462 -0.298 ----- -3.564 -2.077 -0.229 RESID 98 (G): 5.819 ----- ----- -3.923 ----- 1.743 RESID 99 (Y): -2.265 -0.250 ----- -3.298 -2.203 -0.187 RESID 100 (I): 6.041 0.159 ----- -2.084 -4.085 1.113 RESID 101 (S): 0.588 0.035 ----- -4.008 -0.636 0.008 RESID 102 (A): -6.235 -0.352 ----- -1.946 -3.682 0.087 RESID 103 (A): -1.737 -0.117 ----- -2.678 -3.086 0.236 RESID 104 (E): 1.361 -0.304 ----- -2.709 -4.294 -0.343 RESID 105 (L): 3.257 -0.338 ----- -2.420 -2.824 0.699 RESID 106 (R): -0.347 -0.215 ----- -1.784 -2.559 0.460 RESID 107 (H): -0.814 -0.144 ----- -2.891 -3.191 0.092 RESID 108 (V): 0.036 -0.601 ----- -2.027 -2.542 -0.213 RESID 109 (M): -1.110 -0.344 ----- -2.877 -5.025 0.528 RESID 110 (T): 2.591 -0.574 ----- -0.684 -2.706 0.490 RESID 111 (N): 3.357 -0.215 ----- -2.043 -3.545 -0.124 RESID 112 (L): 0.016 -0.159 ----- -2.245 -2.816 0.180 RESID 113 (G): -0.182 ----- ----- -2.163 ----- 0.331 RESID 114 (E): 0.147 -0.259 ----- -3.570 -5.165 0.082 RESID 115 (K): -0.256 -0.336 ----- -3.090 -3.673 -0.141 RESID 116 (L): -0.479 -0.131 ----- -2.273 -3.764 -0.541 RESID 117 (T): 0.554 ----- ----- -3.153 -2.552 0.383 RESID 118 (D): -1.915 -0.394 ----- -2.795 -3.993 -0.085 RESID 119 (E): 0.736 -0.146 ----- -1.714 -3.121 -0.222 RESID 120 (E): 1.998 -0.304 ----- -1.824 -2.293 -0.248 RESID 121 (V): -0.338 -0.194 ----- -2.610 -3.067 0.485 RESID 122 (D): 0.658 -0.162 ----- -2.597 -3.416 -0.020 RESID 123 (E): 1.356 -0.266 ----- -1.504 -3.531 0.308 RESID 124 (M): 2.178 -0.412 ----- -0.841 -3.731 -0.058 RESID 125 (I): -2.342 -0.563 ----- -2.726 -3.611 0.052 RESID 126 (R): -1.517 -0.296 ----- -1.983 -2.292 0.436 RESID 127 (E): -1.880 -0.405 ----- -1.982 -2.752 -0.875 RESID 128 (A): -2.839 0.067 ----- -3.779 -0.666 0.059 RESID 129 (D): -3.857 -0.797 ----- -2.654 -2.329 -1.122 RESID 130 (I): 6.714 -0.314 ----- -3.149 -2.406 -0.361 RESID 131 (D): -3.880 -0.294 ----- -2.610 -3.605 -0.135 RESID 132 (G): -0.958 ----- ----- -1.500 ----- -0.855 RESID 133 (D): 0.969 -0.149 ----- -2.704 ----- 0.071 RESID 134 (G): 3.157 ----- ----- -2.095 ----- 2.024 RESID 135 (Q): -3.071 -0.560 ----- -3.589 -3.129 0.131 RESID 136 (V): 3.601 0.579 ----- -2.272 -2.161 0.166 RESID 137 (N): 7.256 0.272 ----- -3.457 -5.284 0.859 RESID 138 (Y): -2.342 0.119 ----- -1.445 -1.954 -0.484 RESID 139 (E): -0.985 -0.174 ----- -1.545 -2.869 -0.148 RESID 140 (E): 0.549 -0.270 ----- -2.749 -2.944 0.179 RESID 141 (F): 3.229 -0.491 ----- -2.461 -1.778 -0.019 RESID 142 (V): 0.251 -0.549 ----- -1.982 -2.989 0.403 RESID 143 (Q): 0.960 -0.320 ----- -1.719 -3.679 0.170 RESID 144 (M): -1.862 -0.147 ----- -3.041 -2.635 -0.097 RESID 145 (M): 1.475 -0.479 ----- -2.193 -3.507 -0.117 RESID 146 (T): -1.742 -0.194 ----- -2.597 -2.169 -0.003 RESID 147 (A): 1.571 -0.290 ----- -1.730 -3.654 0.273 DATA CS_STAT_INFO N RMS: 2.464 ppm Count: 144 Average Difference: -0.075 +/- 2.471 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 151 Average Difference: 0.220 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.637 ppm Count: 143 Average Difference: 2.465 +/- 0.938 ppm DATA CS_STAT_INFO CB RMS: 3.244 ppm Count: 126 Average Difference: 3.034 +/- 1.152 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 144 Average Difference: -0.067 +/- 0.552 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.442 120.442 120.013 0.429 RESID 2 (D): HA 4.453 4.453 4.672 -0.219 RESID 2 (D): CA 51.929 51.929 54.770 -2.841 RESID 2 (D): CB 38.505 38.505 41.344 -2.840 RESID 2 (D): H 8.521 8.521 8.505 0.016 RESID 3 (Q): N 119.769 119.769 118.956 0.813 RESID 3 (Q): HA 4.218 4.218 4.452 -0.234 RESID 3 (Q): CA 52.686 52.686 55.166 -2.480 RESID 3 (Q): H 8.199 8.199 7.782 0.417 RESID 4 (L): N 120.939 120.939 124.281 -3.342 RESID 4 (L): HA 4.483 4.483 4.544 -0.061 RESID 4 (L): CA 51.584 51.584 54.449 -2.865 RESID 4 (L): CB 40.561 40.561 43.499 -2.938 RESID 4 (L): H 7.510 7.510 8.557 -1.047 RESID 5 (T): N 112.777 112.777 112.274 0.503 RESID 5 (T): HA 4.253 4.253 4.433 -0.180 RESID 5 (T): CA 57.873 57.873 61.371 -3.498 RESID 5 (T): CB 68.203 68.203 69.967 -1.764 RESID 5 (T): H 8.576 8.576 8.317 0.259 RESID 6 (E): N 120.254 120.254 120.408 -0.154 RESID 6 (E): HA 3.794 3.794 4.040 -0.246 RESID 6 (E): CA 57.645 57.645 59.489 -1.844 RESID 6 (E): CB 26.286 26.286 29.287 -3.001 RESID 6 (E): H 8.874 8.874 8.808 0.066 RESID 7 (E): N 119.637 119.637 119.151 0.486 RESID 7 (E): HA 3.896 3.896 4.139 -0.243 RESID 7 (E): CA 57.176 57.176 59.050 -1.873 RESID 7 (E): CB 26.054 26.054 29.379 -3.325 RESID 7 (E): H 8.536 8.536 8.356 0.180 RESID 8 (Q): N 120.086 120.086 119.272 0.814 RESID 8 (Q): HA 3.838 3.838 4.258 -0.420 RESID 8 (Q): CA 56.411 56.411 58.280 -1.869 RESID 8 (Q): CB 26.625 26.625 29.128 -2.503 RESID 8 (Q): H 7.499 7.499 7.789 -0.290 RESID 9 (I): N 120.295 120.295 119.771 0.524 RESID 9 (I): HA 3.667 3.667 3.755 -0.088 RESID 9 (I): CA 64.046 64.046 64.245 -0.199 RESID 9 (I): H 8.405 8.405 8.761 -0.356 RESID 10 (A): N 121.503 121.503 121.177 0.326 RESID 10 (A): HA 3.911 3.911 4.123 -0.212 RESID 10 (A): CA 52.657 52.657 55.171 -2.514 RESID 10 (A): CB 14.975 14.975 18.178 -3.203 RESID 10 (A): H 7.949 7.949 7.595 0.354 RESID 11 (E): N 118.352 118.352 118.864 -0.512 RESID 11 (E): HA 3.838 3.838 4.100 -0.262 RESID 11 (E): CA 56.673 56.673 58.541 -1.869 RESID 11 (E): CB 26.968 26.968 29.580 -2.612 RESID 11 (E): H 7.700 7.700 7.909 -0.209 RESID 12 (F): N 117.277 117.277 120.665 -3.388 RESID 12 (F): HA 4.477 4.477 4.286 0.191 RESID 12 (F): CA 59.655 59.655 61.981 -2.326 RESID 12 (F): CB 35.535 35.535 39.381 -3.846 RESID 12 (F): H 8.211 8.211 7.783 0.428 RESID 13 (K): N 122.928 122.928 119.009 3.919 RESID 13 (K): HA 3.925 3.925 3.964 -0.039 RESID 13 (K): CA 57.154 57.154 59.544 -2.390 RESID 13 (K): CB 26.169 26.169 32.232 -6.063 RESID 13 (K): H 8.925 8.925 7.815 1.110 RESID 14 (E): N 119.706 119.706 117.607 2.099 RESID 14 (E): HA 3.858 3.858 4.200 -0.342 RESID 14 (E): CA 56.336 56.336 58.726 -2.390 RESID 14 (E): CB 26.283 26.283 29.692 -3.409 RESID 14 (E): H 7.824 7.824 7.775 0.049 RESID 15 (A): N 123.880 123.880 122.371 1.509 RESID 15 (A): HA 3.867 3.867 4.214 -0.347 RESID 15 (A): CA 52.835 52.835 54.294 -1.459 RESID 15 (A): CB 15.203 15.203 18.266 -3.063 RESID 15 (A): H 8.124 8.124 7.965 0.159 RESID 16 (F): N 118.972 118.972 118.887 0.085 RESID 16 (F): HA 3.132 3.132 4.055 -0.923 RESID 16 (F): CA 58.983 58.983 59.539 -0.556 RESID 16 (F): CB 36.449 36.449 39.441 -2.992 RESID 16 (F): H 8.446 8.446 8.019 0.427 RESID 17 (S): N 114.737 114.737 113.592 1.145 RESID 17 (S): HA 3.902 3.902 4.312 -0.410 RESID 17 (S): CA 58.999 58.999 59.783 -0.784 RESID 17 (S): CB 60.436 60.436 62.688 -2.252 RESID 17 (S): H 7.874 7.874 7.755 0.119 RESID 18 (L): N 120.225 120.225 121.419 -1.194 RESID 18 (L): HA 3.785 3.785 4.130 -0.345 RESID 18 (L): CA 54.729 54.729 57.749 -3.021 RESID 18 (L): CB 38.162 38.162 42.109 -3.947 RESID 18 (L): H 7.183 7.183 7.361 -0.178 RESID 19 (F): N 112.357 112.357 115.108 -2.751 RESID 19 (F): CA 56.424 56.424 58.603 -2.179 RESID 19 (F): H 6.977 6.977 7.743 -0.766 RESID 20 (D): N 117.274 117.274 120.535 -3.261 RESID 20 (D): HA 4.432 4.432 4.841 -0.409 RESID 20 (D): CA 49.512 49.512 52.710 -3.198 RESID 20 (D): CB 36.677 36.677 39.551 -2.874 RESID 20 (D): H 7.446 7.446 7.627 -0.181 RESID 21 (K): N 124.296 124.296 120.071 4.225 RESID 21 (K): HA 3.838 3.838 4.168 -0.330 RESID 21 (K): CA 55.679 55.679 57.842 -2.163 RESID 21 (K): CB 29.595 29.595 32.409 -2.814 RESID 21 (K): H 7.520 7.520 7.706 -0.186 RESID 22 (D): N 113.761 113.761 118.116 -4.355 RESID 22 (D): HA 4.434 4.434 4.708 -0.274 RESID 22 (D): CA 50.061 50.061 55.178 -5.117 RESID 22 (D): CB 36.563 36.563 41.752 -5.189 RESID 22 (D): H 7.819 7.819 8.128 -0.309 RESID 23 (G): N 108.838 108.838 108.451 0.387 RESID 23 (G): CA 44.305 44.305 45.834 -1.529 RESID 23 (G): H 7.497 7.497 8.208 -0.711 RESID 24 (D): N 120.790 120.790 120.151 0.639 RESID 24 (D): HA 4.350 4.350 4.804 -0.454 RESID 24 (D): CA 50.853 50.853 53.876 -3.023 RESID 24 (D): CB 37.363 37.363 41.456 -4.093 RESID 24 (D): H 8.312 8.312 8.374 -0.062 RESID 25 (G): N 112.499 112.499 109.361 3.138 RESID 25 (G): CA 42.420 42.420 45.248 -2.828 RESID 25 (G): H 10.352 10.352 8.095 2.257 RESID 26 (T): N 111.781 111.781 111.157 0.624 RESID 26 (T): HA 5.316 5.316 5.810 -0.494 RESID 26 (T): CA 56.878 56.878 60.342 -3.464 RESID 26 (T): CB 70.031 70.031 72.570 -2.539 RESID 26 (T): H 8.018 8.018 8.970 -0.952 RESID 27 (I): N 126.162 126.162 125.494 0.668 RESID 27 (I): HA 4.658 4.658 4.583 0.075 RESID 27 (I): CA 58.477 58.477 60.240 -1.763 RESID 27 (I): CB 37.572 37.572 39.838 -2.266 RESID 27 (I): H 9.769 9.769 8.539 1.230 RESID 28 (T): N 116.311 116.311 121.893 -5.582 RESID 28 (T): HA 4.669 4.669 4.979 -0.310 RESID 28 (T): CA 56.878 56.878 61.896 -5.018 RESID 28 (T): CB 69.688 69.688 69.802 -0.114 RESID 28 (T): H 8.302 8.302 8.731 -0.429 RESID 29 (T): N 112.465 112.465 115.199 -2.734 RESID 29 (T): HA 3.633 3.633 3.955 -0.323 RESID 29 (T): CA 63.820 63.820 66.309 -2.489 RESID 29 (T): CB 65.160 65.160 68.613 -3.453 RESID 29 (T): H 9.078 9.078 8.690 0.388 RESID 30 (K): N 120.792 120.792 119.694 1.098 RESID 30 (K): HA 3.955 3.955 4.197 -0.242 RESID 30 (K): CA 56.569 56.569 58.937 -2.368 RESID 30 (K): CB 29.595 29.595 31.802 -2.208 RESID 30 (K): H 7.467 7.467 8.489 -1.022 RESID 31 (E): N 121.359 121.359 120.182 1.177 RESID 31 (E): HA 3.906 3.906 4.182 -0.276 RESID 31 (E): CA 56.677 56.677 59.004 -2.327 RESID 31 (E): CB 27.082 27.082 28.994 -1.912 RESID 31 (E): H 7.574 7.574 7.533 0.041 RESID 32 (L): N 120.087 120.087 120.947 -0.860 RESID 32 (L): HA 4.057 4.057 4.363 -0.306 RESID 32 (L): CA 55.572 55.572 57.759 -2.187 RESID 32 (L): CB 39.852 39.852 42.176 -2.324 RESID 32 (L): H 8.712 8.712 7.877 0.835 RESID 33 (G): N 105.634 105.634 105.229 0.405 RESID 33 (G): CA 45.637 45.637 47.146 -1.509 RESID 33 (G): H 8.696 8.696 7.781 0.915 RESID 34 (T): N 117.265 117.265 118.324 -1.059 RESID 34 (T): HA 3.810 3.810 3.940 -0.130 RESID 34 (T): CA 64.259 64.259 66.280 -2.021 RESID 34 (T): CB 66.033 66.033 68.660 -2.627 RESID 34 (T): H 7.785 7.785 7.523 0.262 RESID 35 (V): N 121.498 121.498 120.066 1.432 RESID 35 (V): HA 3.401 3.401 3.774 -0.373 RESID 35 (V): CA 64.308 64.308 65.046 -0.738 RESID 35 (V): CB 28.796 28.796 31.185 -2.389 RESID 35 (V): H 7.268 7.268 7.362 -0.094 RESID 36 (M): N 117.302 117.302 118.921 -1.619 RESID 36 (M): HA 3.842 3.842 4.257 -0.415 RESID 36 (M): CA 56.606 56.606 57.981 -1.375 RESID 36 (M): CB 28.453 28.453 32.343 -3.890 RESID 36 (M): H 8.487 8.487 7.758 0.729 RESID 37 (R): N 118.262 118.262 118.501 -0.239 RESID 37 (R): HA 4.657 4.657 4.468 0.189 RESID 37 (R): CA 56.480 56.480 58.222 -1.742 RESID 37 (R): CB 26.740 26.740 29.956 -3.216 RESID 37 (R): H 8.330 8.330 7.684 0.646 RESID 38 (S): N 117.873 117.873 114.100 3.773 RESID 38 (S): H 7.815 7.815 7.604 0.211 RESID 39 (L): N 117.970 117.970 118.208 -0.238 RESID 39 (L): HA 4.072 4.072 4.312 -0.240 RESID 39 (L): CA 51.438 51.438 55.218 -3.780 RESID 39 (L): CB 38.162 38.162 42.056 -3.894 RESID 39 (L): H 7.326 7.326 7.594 -0.268 RESID 40 (G): N 106.755 106.755 105.832 0.923 RESID 40 (G): CA 42.664 42.664 44.693 -2.029 RESID 40 (G): H 7.636 7.636 7.570 0.066 RESID 41 (Q): N 118.316 118.316 119.342 -1.026 RESID 41 (Q): HA 4.285 4.285 4.600 -0.315 RESID 41 (Q): CA 50.853 50.853 54.187 -3.334 RESID 41 (Q): CB 27.311 27.311 32.208 -4.897 RESID 41 (Q): H 7.827 7.827 7.693 0.134 RESID 42 (N): N 115.866 115.866 121.199 -5.333 RESID 42 (N): HA 5.013 5.013 4.951 0.062 RESID 42 (N): CA 48.562 48.562 51.903 -3.341 RESID 42 (N): CB 36.318 36.318 39.074 -2.756 RESID 42 (N): H 8.557 8.557 8.524 0.033 RESID 44 (T): N 113.035 113.035 117.685 -4.650 RESID 44 (T): HA 4.296 4.296 4.557 -0.261 RESID 44 (T): CA 57.922 57.922 59.786 -1.864 RESID 44 (T): CB 68.317 68.317 71.590 -3.273 RESID 44 (T): H 8.694 8.694 8.360 0.334 RESID 45 (E): N 120.283 120.283 122.405 -2.122 RESID 45 (E): HA 3.896 3.896 4.141 -0.245 RESID 45 (E): CA 57.356 57.356 59.510 -2.154 RESID 45 (E): CB 25.716 25.716 29.440 -3.724 RESID 45 (E): H 8.687 8.687 9.009 -0.322 RESID 46 (A): N 120.685 120.685 122.129 -1.444 RESID 46 (A): HA 3.870 3.870 4.181 -0.311 RESID 46 (A): CA 52.316 52.316 54.559 -2.244 RESID 46 (A): CB 15.089 15.089 18.151 -3.062 RESID 46 (A): H 8.153 8.153 8.127 0.026 RESID 47 (E): N 118.546 118.546 118.893 -0.347 RESID 47 (E): HA 3.859 3.859 4.153 -0.294 RESID 47 (E): CA 56.508 56.508 58.541 -2.033 RESID 47 (E): CB 26.740 26.740 29.043 -2.303 RESID 47 (E): H 7.554 7.554 8.206 -0.652 RESID 48 (L): N 120.085 120.085 120.855 -0.770 RESID 48 (L): HA 3.940 3.940 4.028 -0.088 RESID 48 (L): CA 55.368 55.368 58.577 -3.209 RESID 48 (L): CB 39.419 39.419 41.940 -2.521 RESID 48 (L): H 8.247 8.247 8.297 -0.050 RESID 49 (Q): N 118.119 118.119 117.538 0.581 RESID 49 (Q): HA 3.913 3.913 3.981 -0.068 RESID 49 (Q): CA 56.703 56.703 58.893 -2.190 RESID 49 (Q): CB 26.397 26.397 28.596 -2.199 RESID 49 (Q): H 7.891 7.891 7.729 0.162 RESID 50 (D): N 119.263 119.263 121.049 -1.786 RESID 50 (D): HA 4.179 4.179 4.434 -0.255 RESID 50 (D): CA 54.876 54.876 57.137 -2.261 RESID 50 (D): CB 37.248 37.248 40.993 -3.745 RESID 50 (D): H 7.803 7.803 7.518 0.285 RESID 51 (M): N 120.178 120.178 118.889 1.289 RESID 51 (M): HA 3.966 3.966 4.254 -0.288 RESID 51 (M): CA 57.074 57.074 57.788 -0.714 RESID 51 (M): CB 29.975 29.975 32.689 -2.714 RESID 51 (M): H 7.831 7.831 7.665 0.166 RESID 52 (I): N 116.856 116.856 120.282 -3.426 RESID 52 (I): HA 3.348 3.348 3.760 -0.412 RESID 52 (I): CA 61.675 61.675 63.631 -1.956 RESID 52 (I): CB 33.822 33.822 37.149 -3.327 RESID 52 (I): H 7.703 7.703 7.747 -0.044 RESID 53 (N): N 117.417 117.417 118.005 -0.588 RESID 53 (N): HA 4.253 4.253 4.459 -0.206 RESID 53 (N): CA 53.041 53.041 55.832 -2.791 RESID 53 (N): CB 35.078 35.078 38.240 -3.162 RESID 53 (N): H 8.187 8.187 8.144 0.043 RESID 54 (E): N 116.996 116.996 118.031 -1.035 RESID 54 (E): HA 3.859 3.859 4.230 -0.371 RESID 54 (E): CA 55.874 55.874 58.761 -2.887 RESID 54 (E): CB 26.397 26.397 30.301 -3.904 RESID 54 (E): H 7.391 7.391 8.050 -0.659 RESID 55 (V): N 114.596 114.596 114.193 0.403 RESID 55 (V): HA 3.987 3.987 4.122 -0.135 RESID 55 (V): CA 58.945 58.945 62.839 -3.894 RESID 55 (V): CB 30.738 30.738 33.033 -2.296 RESID 55 (V): H 7.151 7.151 7.513 -0.362 RESID 56 (D): N 119.670 119.670 122.844 -3.174 RESID 56 (D): HA 4.317 4.317 4.525 -0.208 RESID 56 (D): CA 51.356 51.356 55.490 -4.134 RESID 56 (D): CB 37.591 37.591 41.132 -3.541 RESID 56 (D): H 7.913 7.913 8.386 -0.473 RESID 57 (A): N 131.491 131.491 129.252 2.239 RESID 57 (A): HA 4.101 4.101 4.195 -0.094 RESID 57 (A): CA 51.183 51.183 53.925 -2.742 RESID 57 (A): H 8.126 8.126 8.784 -0.658 RESID 58 (D): N 114.255 114.255 117.833 -3.578 RESID 58 (D): HA 4.434 4.434 4.651 -0.217 RESID 58 (D): CA 49.960 49.960 54.635 -4.675 RESID 58 (D): CB 36.563 36.563 41.451 -4.888 RESID 58 (D): H 8.130 8.130 8.288 -0.158 RESID 59 (G): N 108.987 108.987 108.421 0.566 RESID 59 (G): CA 44.296 44.296 45.356 -1.060 RESID 59 (G): H 7.504 7.504 8.679 -1.175 RESID 60 (N): N 118.770 118.770 117.736 1.034 RESID 60 (N): HA 4.429 4.429 4.832 -0.403 RESID 60 (N): CA 49.859 49.859 51.234 -1.375 RESID 60 (N): CB 34.507 34.507 39.750 -5.243 RESID 60 (N): H 8.095 8.095 8.363 -0.268 RESID 61 (G): N 112.773 112.773 108.523 4.250 RESID 61 (G): CA 42.712 42.712 45.115 -2.403 RESID 61 (G): H 10.280 10.280 9.182 1.098 RESID 62 (T): N 108.117 108.117 110.392 -2.275 RESID 62 (T): HA 4.672 4.672 4.999 -0.327 RESID 62 (T): CA 56.878 56.878 59.593 -2.715 RESID 62 (T): CB 69.688 69.688 72.019 -2.331 RESID 62 (T): H 7.475 7.475 7.719 -0.244 RESID 63 (I): N 122.642 122.642 122.579 0.063 RESID 63 (I): HA 4.796 4.796 4.478 0.318 RESID 63 (I): CA 57.812 57.812 60.238 -2.426 RESID 63 (I): CB 37.363 37.363 41.732 -4.369 RESID 63 (I): H 8.449 8.449 8.260 0.189 RESID 64 (D): N 128.633 128.633 125.672 2.961 RESID 64 (D): HA 5.316 5.316 5.367 -0.051 RESID 64 (D): CA 49.280 49.280 52.912 -3.632 RESID 64 (D): CB 39.761 39.761 43.413 -3.652 RESID 64 (D): H 9.011 9.011 8.435 0.576 RESID 65 (F): N 118.892 118.892 117.013 1.879 RESID 65 (F): HA 3.767 3.767 4.217 -0.450 RESID 65 (F): CA 60.213 60.213 60.550 -0.337 RESID 65 (F): H 8.766 8.766 8.243 0.523 RESID 67 (E): N 118.675 118.675 115.603 3.072 RESID 67 (E): HA 3.837 3.837 4.243 -0.406 RESID 67 (E): CA 56.605 56.605 57.355 -0.750 RESID 67 (E): CB 26.397 26.397 28.561 -2.164 RESID 67 (E): H 7.487 7.487 8.623 -1.136 RESID 68 (F): N 123.182 123.182 121.471 1.711 RESID 68 (F): HA 3.668 3.668 4.307 -0.639 RESID 68 (F): CA 58.429 58.429 62.011 -3.582 RESID 68 (F): CB 37.591 37.591 39.510 -1.919 RESID 68 (F): H 8.066 8.066 7.427 0.639 RESID 69 (L): N 119.530 119.530 117.591 1.939 RESID 69 (L): HA 3.955 3.955 4.080 -0.125 RESID 69 (L): CA 54.774 54.774 56.867 -2.092 RESID 69 (L): CB 39.419 39.419 41.321 -1.902 RESID 69 (L): H 8.672 8.672 8.240 0.432 RESID 70 (T): N 113.765 113.765 115.204 -1.439 RESID 70 (T): HA 3.806 3.806 3.975 -0.169 RESID 70 (T): CA 63.861 63.861 66.072 -2.211 RESID 70 (T): CB 66.147 66.147 68.735 -2.588 RESID 70 (T): H 7.909 7.909 7.679 0.230 RESID 71 (M): N 119.518 119.518 119.312 0.206 RESID 71 (M): HA 3.881 3.881 4.267 -0.386 RESID 71 (M): CA 56.106 56.106 56.565 -0.459 RESID 71 (M): CB 29.595 29.595 32.353 -2.758 RESID 71 (M): H 7.120 7.120 7.488 -0.368 RESID 72 (M): N 116.280 116.280 118.594 -2.314 RESID 72 (M): HA 3.817 3.817 4.222 -0.405 RESID 72 (M): CA 55.111 55.111 57.762 -2.651 RESID 72 (M): CB 27.892 27.892 32.341 -4.449 RESID 72 (M): H 7.737 7.737 7.537 0.200 RESID 73 (A): N 119.984 119.984 119.037 0.947 RESID 73 (A): HA 3.838 3.838 4.173 -0.335 RESID 73 (A): CA 51.812 51.812 53.837 -2.025 RESID 73 (A): CB 15.203 15.203 18.354 -3.151 RESID 73 (A): H 8.322 8.322 7.660 0.662 RESID 74 (R): N 116.354 116.354 118.803 -2.449 RESID 74 (R): HA 3.838 3.838 4.153 -0.315 RESID 74 (R): CA 55.957 55.957 59.035 -3.078 RESID 74 (R): CB 25.255 25.255 30.408 -5.153 RESID 74 (R): H 7.264 7.264 7.415 -0.151 RESID 75 (K): N 120.084 120.084 118.594 1.490 RESID 75 (K): HA 3.948 3.948 4.428 -0.480 RESID 75 (K): CA 54.859 54.859 57.216 -2.357 RESID 75 (K): CB 28.681 28.681 32.019 -3.338 RESID 75 (K): H 7.756 7.756 7.634 0.122 RESID 76 (M): N 117.139 117.139 118.317 -1.178 RESID 76 (M): HA 4.168 4.168 4.413 -0.245 RESID 76 (M): CA 54.704 54.704 56.566 -1.862 RESID 76 (M): CB 30.052 30.052 32.550 -2.498 RESID 76 (M): H 7.985 7.985 7.456 0.529 RESID 77 (K): N 116.614 116.614 117.744 -1.130 RESID 77 (K): HA 4.221 4.221 4.457 -0.236 RESID 77 (K): CA 53.184 53.184 56.211 -3.027 RESID 77 (K): CB 26.283 26.283 32.533 -6.250 RESID 77 (K): H 7.275 7.275 7.409 -0.134 RESID 78 (D): N 123.187 123.187 120.045 3.142 RESID 78 (D): HA 4.451 4.451 4.801 -0.350 RESID 78 (D): CA 51.732 51.732 55.061 -3.329 RESID 78 (D): CB 38.391 38.391 41.713 -3.322 RESID 78 (D): H 8.181 8.181 7.904 0.277 RESID 79 (T): N 114.325 114.325 111.380 2.945 RESID 79 (T): HA 4.034 4.034 3.973 0.061 RESID 79 (T): CA 61.322 61.322 64.213 -2.891 RESID 79 (T): CB 66.147 66.147 67.121 -0.974 RESID 79 (T): H 8.377 8.377 8.275 0.102 RESID 80 (D): N 120.844 120.844 120.696 0.148 RESID 80 (D): HA 4.305 4.305 4.739 -0.434 RESID 80 (D): CA 51.672 51.672 54.014 -2.342 RESID 80 (D): CB 37.591 37.591 40.591 -3.000 RESID 80 (D): H 8.223 8.223 8.472 -0.249 RESID 81 (S): N 115.729 115.729 114.881 0.848 RESID 81 (S): HA 3.911 3.911 4.371 -0.460 RESID 81 (S): CA 57.939 57.939 59.517 -1.577 RESID 81 (S): CB 60.664 60.664 62.597 -1.933 RESID 81 (S): H 7.785 7.785 8.403 -0.618 RESID 82 (E): N 121.960 121.960 122.072 -0.112 RESID 82 (E): HA 3.896 3.896 4.245 -0.349 RESID 82 (E): CA 56.829 56.829 58.874 -2.045 RESID 82 (E): CB 26.625 26.625 29.602 -2.977 RESID 82 (E): H 8.208 8.208 8.471 -0.263 RESID 83 (E): N 118.040 118.040 117.646 0.394 RESID 83 (E): HA 3.838 3.838 4.185 -0.347 RESID 83 (E): CA 55.945 55.945 58.770 -2.825 RESID 83 (E): CB 26.832 26.832 28.831 -2.000 RESID 83 (E): H 7.898 7.898 7.778 0.120 RESID 84 (E): N 118.825 118.825 119.789 -0.964 RESID 84 (E): CA 54.758 54.758 58.528 -3.769 RESID 84 (E): CB 30.852 30.852 30.079 0.773 RESID 84 (E): H 8.154 8.154 7.470 0.684 RESID 85 (I): N 119.310 119.310 119.300 0.010 RESID 85 (I): HA 3.767 3.767 3.873 -0.106 RESID 85 (I): CA 59.858 59.858 64.856 -4.998 RESID 85 (I): CB 35.649 35.649 37.713 -2.064 RESID 85 (I): H 7.793 7.793 7.550 0.243 RESID 86 (R): N 120.640 120.640 119.898 0.742 RESID 86 (R): HA 3.925 3.925 4.139 -0.214 RESID 86 (R): CA 57.265 57.265 59.734 -2.469 RESID 86 (R): CB 26.854 26.854 29.412 -2.558 RESID 86 (R): H 8.177 8.177 7.988 0.189 RESID 87 (E): N 119.448 119.448 119.708 -0.260 RESID 87 (E): HA 3.852 3.852 4.224 -0.372 RESID 87 (E): CA 56.643 56.643 59.314 -2.671 RESID 87 (E): CB 26.054 26.054 29.069 -3.015 RESID 87 (E): H 7.828 7.828 7.789 0.039 RESID 88 (A): N 122.592 122.592 122.617 -0.025 RESID 88 (A): HA 4.028 4.028 4.383 -0.355 RESID 88 (A): CA 52.596 52.596 54.837 -2.241 RESID 88 (A): CB 14.632 14.632 18.735 -4.103 RESID 88 (A): H 8.283 8.283 7.483 0.800 RESID 89 (F): N 119.245 119.245 119.003 0.242 RESID 89 (F): HA 3.114 3.114 3.964 -0.850 RESID 89 (F): CA 59.545 59.545 61.428 -1.883 RESID 89 (F): CB 36.335 36.335 39.700 -3.365 RESID 89 (F): H 8.423 8.423 8.825 -0.402 RESID 90 (R): N 117.455 117.455 119.243 -1.788 RESID 90 (R): HA 3.849 3.849 4.249 -0.400 RESID 90 (R): CA 56.313 56.313 59.181 -2.868 RESID 90 (R): CB 27.197 27.197 29.862 -2.665 RESID 90 (R): H 7.840 7.840 7.834 0.006 RESID 91 (V): N 118.698 118.698 118.482 0.216 RESID 91 (V): HA 3.252 3.252 3.859 -0.607 RESID 91 (V): CA 63.333 63.333 64.580 -1.247 RESID 91 (V): CB 28.110 28.110 31.241 -3.131 RESID 91 (V): H 7.262 7.262 7.387 -0.125 RESID 92 (F): N 112.495 112.495 117.036 -4.541 RESID 92 (F): HA 3.934 3.934 4.346 -0.412 RESID 92 (F): CA 57.181 57.181 60.680 -3.499 RESID 92 (F): CB 39.419 39.419 39.968 -0.549 RESID 92 (F): H 6.693 6.693 7.465 -0.772 RESID 93 (D): N 117.214 117.214 118.507 -1.293 RESID 93 (D): HA 4.434 4.434 4.657 -0.223 RESID 93 (D): CA 49.781 49.781 53.136 -3.355 RESID 93 (D): CB 36.449 36.449 39.436 -2.987 RESID 93 (D): H 7.954 7.954 8.027 -0.073 RESID 94 (K): N 125.565 125.565 121.192 4.373 RESID 94 (K): HA 3.779 3.779 4.090 -0.311 RESID 94 (K): CA 55.679 55.679 57.888 -2.209 RESID 94 (K): CB 29.595 29.595 32.636 -3.041 RESID 94 (K): H 7.671 7.671 7.928 -0.257 RESID 95 (D): N 114.041 114.041 116.665 -2.624 RESID 95 (D): HA 4.408 4.408 4.833 -0.425 RESID 95 (D): CA 50.213 50.213 53.735 -3.522 RESID 95 (D): CB 36.563 36.563 41.574 -5.011 RESID 95 (D): H 7.944 7.944 8.092 -0.148 RESID 96 (G): N 108.849 108.849 109.276 -0.427 RESID 96 (G): CA 44.199 44.199 45.959 -1.760 RESID 96 (G): H 7.529 7.529 7.794 -0.265 RESID 97 (N): N 119.410 119.410 120.877 -1.467 RESID 97 (N): HA 4.424 4.424 4.619 -0.195 RESID 97 (N): CA 49.683 49.683 52.989 -3.306 RESID 97 (N): CB 36.563 36.563 38.723 -2.160 RESID 97 (N): H 8.234 8.234 8.265 -0.031 RESID 98 (G): N 112.073 112.073 106.414 5.659 RESID 98 (G): CA 42.176 42.176 45.324 -3.148 RESID 98 (G): H 10.298 10.298 8.543 1.755 RESID 99 (Y): N 116.011 116.011 117.025 -1.014 RESID 99 (Y): HA 4.818 4.818 5.139 -0.321 RESID 99 (Y): CA 53.681 53.681 55.372 -1.691 RESID 99 (Y): CB 39.875 39.875 40.394 -0.519 RESID 99 (Y): H 7.497 7.497 7.187 0.310 RESID 100 (I): N 126.793 126.793 121.109 5.684 RESID 100 (I): HA 4.423 4.423 4.221 0.202 RESID 100 (I): CA 58.629 58.629 60.522 -1.893 RESID 100 (I): CB 35.748 35.748 39.142 -3.394 RESID 100 (I): H 9.833 9.833 8.560 1.273 RESID 101 (S): N 123.825 123.825 124.068 -0.243 RESID 101 (S): HA 4.657 4.657 4.857 -0.200 RESID 101 (S): CA 53.060 53.060 58.479 -5.419 RESID 101 (S): CB 64.091 64.091 64.466 -0.375 RESID 101 (S): H 8.870 8.870 8.891 -0.021 RESID 102 (A): N 122.909 122.909 125.623 -2.714 RESID 102 (A): HA 3.764 3.764 4.075 -0.311 RESID 102 (A): CA 53.050 53.050 55.275 -2.224 RESID 102 (A): CB 14.975 14.975 18.431 -3.456 RESID 102 (A): H 9.209 9.209 8.667 0.542 RESID 103 (A): N 118.692 118.692 119.951 -1.259 RESID 103 (A): HA 3.874 3.874 3.967 -0.093 RESID 103 (A): CA 52.485 52.485 55.097 -2.612 RESID 103 (A): CB 15.203 15.203 18.142 -2.939 RESID 103 (A): H 8.146 8.146 8.505 -0.359 RESID 104 (E): N 120.098 120.098 118.552 1.546 RESID 104 (E): HA 3.863 3.863 4.273 -0.410 RESID 104 (E): CA 56.575 56.575 59.287 -2.712 RESID 104 (E): CB 25.369 25.369 29.788 -4.419 RESID 104 (E): H 7.832 7.832 8.194 -0.362 RESID 105 (L): N 121.466 121.466 118.077 3.389 RESID 105 (L): HA 4.116 4.116 4.413 -0.297 RESID 105 (L): CA 55.696 55.696 58.135 -2.439 RESID 105 (L): CB 38.962 38.962 41.663 -2.701 RESID 105 (L): H 8.300 8.300 7.603 0.697 RESID 106 (R): N 118.978 118.978 119.628 -0.650 RESID 106 (R): HA 3.852 3.852 4.017 -0.165 RESID 106 (R): CA 57.434 57.434 59.255 -1.821 RESID 106 (R): CB 27.084 27.084 29.763 -2.679 RESID 106 (R): H 8.882 8.882 8.293 0.589 RESID 107 (H): N 118.543 118.543 118.883 -0.340 RESID 107 (H): HA 4.200 4.200 4.314 -0.114 RESID 107 (H): CA 56.825 56.825 59.830 -3.005 RESID 107 (H): CB 26.740 26.740 29.517 -2.777 RESID 107 (H): H 7.991 7.991 7.767 0.224 RESID 108 (V): N 118.687 118.687 118.542 0.145 RESID 108 (V): HA 3.092 3.092 3.668 -0.576 RESID 108 (V): CA 64.210 64.210 65.966 -1.756 RESID 108 (V): CB 28.910 28.910 31.673 -2.763 RESID 108 (V): H 7.425 7.425 7.400 0.025 RESID 109 (M): N 115.725 115.725 117.061 -1.336 RESID 109 (M): HA 3.944 3.944 4.283 -0.339 RESID 109 (M): CA 55.212 55.212 58.742 -3.530 RESID 109 (M): CB 27.425 27.425 33.054 -5.629 RESID 109 (M): H 7.972 7.972 7.432 0.540 RESID 110 (T): N 116.999 116.999 115.267 1.732 RESID 110 (T): HA 3.852 3.852 4.567 -0.715 RESID 110 (T): CA 63.918 63.918 64.759 -0.841 RESID 110 (T): CB 65.844 65.844 68.586 -2.742 RESID 110 (T): H 8.691 8.691 8.303 0.388 RESID 111 (N): N 123.893 123.893 120.349 3.544 RESID 111 (N): HA 4.241 4.241 4.647 -0.406 RESID 111 (N): CA 52.949 52.949 55.426 -2.478 RESID 111 (N): CB 34.964 34.964 38.590 -3.626 RESID 111 (N): H 7.911 7.911 8.167 -0.256 RESID 112 (L): N 119.244 119.244 117.670 1.574 RESID 112 (L): HA 4.072 4.072 4.128 -0.056 RESID 112 (L): CA 52.901 52.901 55.123 -2.222 RESID 112 (L): CB 39.533 39.533 42.175 -2.643 RESID 112 (L): H 7.618 7.618 7.392 0.226 RESID 113 (G): N 107.263 107.263 105.954 1.309 RESID 113 (G): CA 42.437 42.437 44.671 -2.234 RESID 113 (G): H 7.743 7.743 7.414 0.329 RESID 114 (E): N 120.073 120.073 120.078 -0.005 RESID 114 (E): HA 4.290 4.290 4.549 -0.259 RESID 114 (E): CA 51.526 51.526 55.169 -3.643 RESID 114 (E): CB 27.539 27.539 32.572 -5.033 RESID 114 (E): H 7.857 7.857 7.796 0.061 RESID 115 (K): N 124.142 124.142 125.028 -0.886 RESID 115 (K): HA 4.220 4.220 4.551 -0.331 RESID 115 (K): CA 52.894 52.894 56.021 -3.127 RESID 115 (K): CB 29.481 29.481 33.157 -3.676 RESID 115 (K): H 8.377 8.377 8.529 -0.152 RESID 116 (L): N 125.240 125.240 125.299 -0.059 RESID 116 (L): HA 4.472 4.472 4.546 -0.074 RESID 116 (L): CA 51.438 51.438 53.905 -2.467 RESID 116 (L): CB 40.675 40.675 44.193 -3.518 RESID 116 (L): H 8.002 8.002 8.463 -0.461 RESID 117 (T): N 113.520 113.520 115.504 -1.984 RESID 117 (T): CA 57.922 57.922 61.005 -3.083 RESID 117 (T): CB 68.352 68.352 70.599 -2.247 RESID 117 (T): H 8.927 8.927 8.512 0.415 RESID 118 (D): N 120.859 120.859 124.031 -3.172 RESID 118 (D): HA 4.043 4.043 4.484 -0.441 RESID 118 (D): CA 55.165 55.165 57.123 -1.958 RESID 118 (D): CB 36.774 36.774 41.150 -4.376 RESID 118 (D): H 8.754 8.754 8.708 0.046 RESID 119 (E): N 119.112 119.112 119.069 0.043 RESID 119 (E): HA 3.927 3.927 4.069 -0.142 RESID 119 (E): CA 57.190 57.190 58.862 -1.673 RESID 119 (E): CB 26.283 26.283 29.638 -3.355 RESID 119 (E): H 8.507 8.507 7.641 0.866 RESID 120 (E): N 120.059 120.059 117.871 2.188 RESID 120 (E): HA 3.858 3.858 4.136 -0.278 RESID 120 (E): CA 56.459 56.459 58.349 -1.890 RESID 120 (E): CB 27.517 27.517 29.770 -2.253 RESID 120 (E): H 7.809 7.809 7.830 -0.021 RESID 121 (V): N 120.512 120.512 120.471 0.041 RESID 121 (V): HA 3.472 3.472 3.632 -0.160 RESID 121 (V): CA 64.082 64.082 66.145 -2.063 RESID 121 (V): CB 28.567 28.567 31.099 -2.532 RESID 121 (V): H 7.898 7.898 7.361 0.537 RESID 122 (D): N 119.857 119.857 118.938 0.919 RESID 122 (D): HA 4.168 4.168 4.330 -0.162 RESID 122 (D): CA 54.906 54.906 57.545 -2.639 RESID 122 (D): CB 37.477 37.477 40.973 -3.496 RESID 122 (D): H 7.897 7.897 7.845 0.052 RESID 123 (E): N 119.630 119.630 118.404 1.226 RESID 123 (E): HA 3.838 3.838 4.116 -0.278 RESID 123 (E): CA 57.077 57.077 58.580 -1.503 RESID 123 (E): CB 26.169 26.169 29.676 -3.507 RESID 123 (E): H 7.963 7.963 7.659 0.304 RESID 124 (M): N 119.144 119.144 116.780 2.364 RESID 124 (M): HA 3.859 3.859 4.279 -0.420 RESID 124 (M): CA 56.508 56.508 56.831 -0.324 RESID 124 (M): CB 29.253 29.253 32.743 -3.490 RESID 124 (M): H 7.631 7.631 7.585 0.046 RESID 125 (I): N 117.557 117.557 119.220 -1.663 RESID 125 (I): HA 3.284 3.284 3.957 -0.673 RESID 125 (I): CA 61.139 61.139 63.778 -2.639 RESID 125 (I): CB 34.050 34.050 37.740 -3.690 RESID 125 (I): H 7.669 7.669 7.587 0.082 RESID 126 (R): N 118.414 118.414 119.911 -1.497 RESID 126 (R): HA 3.858 3.858 4.154 -0.296 RESID 126 (R): CA 56.802 56.802 58.790 -1.988 RESID 126 (R): CB 27.425 27.425 29.681 -2.256 RESID 126 (R): H 7.952 7.952 7.503 0.449 RESID 127 (E): N 116.143 116.143 117.356 -1.213 RESID 127 (E): HA 3.858 3.858 4.301 -0.443 RESID 127 (E): CA 56.215 56.215 58.187 -1.972 RESID 127 (E): CB 27.197 27.197 30.055 -2.858 RESID 127 (E): H 7.294 7.294 8.176 -0.882 RESID 128 (A): N 116.994 116.994 119.755 -2.761 RESID 128 (A): HA 4.453 4.453 4.717 -0.264 RESID 128 (A): CA 48.172 48.172 51.788 -3.616 RESID 128 (A): CB 19.772 19.772 21.060 -1.288 RESID 128 (A): H 7.110 7.110 7.106 0.004 RESID 129 (D): N 117.846 117.846 121.728 -3.882 RESID 129 (D): HA 4.442 4.442 4.729 -0.287 RESID 129 (D): CA 51.633 51.633 54.612 -2.979 RESID 129 (D): CB 38.505 38.505 40.529 -2.024 RESID 129 (D): H 7.508 7.508 8.604 -1.096 RESID 130 (I): N 128.118 128.118 121.675 6.443 RESID 130 (I): HA 3.750 3.750 3.970 -0.220 RESID 130 (I): CA 60.583 60.583 64.049 -3.466 RESID 130 (I): CB 35.763 35.763 38.033 -2.270 RESID 130 (I): H 8.168 8.168 8.137 0.031 RESID 131 (D): N 116.572 116.572 120.394 -3.822 RESID 131 (D): HA 4.296 4.296 4.565 -0.269 RESID 131 (D): CA 51.122 51.122 53.389 -2.267 RESID 131 (D): CB 37.477 37.477 40.651 -3.174 RESID 131 (D): H 8.136 8.136 7.935 0.201 RESID 132 (G): N 108.411 108.411 108.249 0.162 RESID 132 (G): CA 44.507 44.507 46.218 -1.711 RESID 132 (G): H 7.460 7.460 8.270 -0.810 RESID 133 (D): N 120.424 120.424 119.888 0.536 RESID 133 (D): HA 4.296 4.296 4.503 -0.207 RESID 133 (D): CA 50.853 50.853 53.339 -2.486 RESID 133 (D): H 8.177 8.177 8.391 -0.214 RESID 134 (G): N 112.396 112.396 107.315 5.081 RESID 134 (G): CA 43.053 43.053 45.171 -2.118 RESID 134 (G): H 10.043 10.043 7.773 2.270 RESID 135 (Q): N 115.588 115.588 118.638 -3.050 RESID 135 (Q): HA 4.804 4.804 5.201 -0.397 RESID 135 (Q): CA 50.415 50.415 53.686 -3.271 RESID 135 (Q): CB 30.281 30.281 33.592 -3.311 RESID 135 (Q): H 7.866 7.866 7.504 0.362 RESID 136 (V): N 124.910 124.910 121.053 3.857 RESID 136 (V): HA 4.999 4.999 4.308 0.691 RESID 136 (V): CA 58.707 58.707 61.042 -2.335 RESID 136 (V): CB 31.080 31.080 33.351 -2.271 RESID 136 (V): H 8.856 8.856 8.897 -0.041 RESID 137 (N): N 129.009 129.009 123.948 5.061 RESID 137 (N): HA 5.173 5.173 5.268 -0.095 RESID 137 (N): CA 48.083 48.083 53.182 -5.099 RESID 137 (N): CB 35.634 35.634 40.836 -5.202 RESID 137 (N): H 9.390 9.390 8.690 0.700 RESID 138 (Y): N 118.471 118.471 121.876 -3.405 RESID 138 (Y): HA 4.478 4.478 4.466 0.012 RESID 138 (Y): CA 59.799 59.799 62.640 -2.841 RESID 138 (Y): CB 35.535 35.535 38.597 -3.062 RESID 138 (Y): H 8.075 8.075 9.242 -1.167 RESID 139 (E): N 118.535 118.535 119.159 -0.624 RESID 139 (E): HA 3.838 3.838 4.242 -0.404 RESID 139 (E): CA 57.532 57.532 59.771 -2.239 RESID 139 (E): CB 25.940 25.940 29.132 -3.192 RESID 139 (E): H 7.925 7.925 8.882 -0.957 RESID 140 (E): N 119.583 119.583 119.337 0.246 RESID 140 (E): HA 3.849 3.849 4.237 -0.388 RESID 140 (E): CA 56.082 56.082 58.250 -2.168 RESID 140 (E): CB 26.511 26.511 29.254 -2.743 RESID 140 (E): H 8.664 8.664 8.695 -0.031 RESID 141 (F): N 123.810 123.810 121.419 2.391 RESID 141 (F): HA 3.721 3.721 4.146 -0.425 RESID 141 (F): CA 59.092 59.092 61.444 -2.352 RESID 141 (F): CB 37.705 37.705 39.278 -1.573 RESID 141 (F): H 8.395 8.395 8.084 0.311 RESID 142 (V): N 118.551 118.551 117.761 0.790 RESID 142 (V): HA 3.092 3.092 3.626 -0.534 RESID 142 (V): CA 64.182 64.182 66.279 -2.098 RESID 142 (V): CB 28.796 28.796 31.434 -2.638 RESID 142 (V): H 8.484 8.484 8.267 0.217 RESID 143 (Q): N 119.672 119.672 118.258 1.414 RESID 143 (Q): HA 3.838 3.838 4.120 -0.282 RESID 143 (Q): CA 56.273 56.273 58.037 -1.764 RESID 143 (Q): CB 24.912 24.912 28.666 -3.755 RESID 143 (Q): H 7.803 7.803 7.573 0.230 RESID 144 (M): N 116.710 116.710 118.445 -1.735 RESID 144 (M): HA 3.943 3.943 4.143 -0.200 RESID 144 (M): CA 55.387 55.387 57.392 -2.005 RESID 144 (M): CB 29.709 29.709 32.277 -2.568 RESID 144 (M): H 7.322 7.322 7.539 -0.217 RESID 145 (M): N 114.879 114.879 114.663 0.216 RESID 145 (M): HA 4.062 4.062 4.271 -0.209 RESID 145 (M): CA 53.291 53.291 57.917 -4.626 RESID 145 (M): CB 29.253 29.253 33.206 -3.953 RESID 145 (M): H 7.467 7.467 7.488 -0.021 RESID 146 (T): N 108.698 108.698 110.018 -1.320 RESID 146 (T): HA 4.136 4.136 4.348 -0.212 RESID 146 (T): CA 59.201 59.201 61.490 -2.289 RESID 146 (T): CB 67.404 67.404 69.062 -1.658 RESID 146 (T): H 7.551 7.551 7.568 -0.017 RESID 147 (A): N 126.669 126.669 124.481 2.188 RESID 147 (A): HA 4.145 4.145 4.472 -0.327 RESID 147 (A): CA 50.073 50.073 51.465 -1.392 RESID 147 (A): CB 16.345 16.345 20.438 -4.093 RESID 147 (A): H 7.596 7.596 6.905 0.691 N HA C CA CB H RESID 3 (Q): 0.813 -0.234 ----- -2.480 ----- 0.417 RESID 4 (L): -3.342 -0.061 ----- -2.865 -2.938 -1.047 RESID 5 (T): 0.503 -0.180 ----- -3.498 -1.764 0.259 RESID 6 (E): -0.154 -0.246 ----- -1.844 -3.001 0.066 RESID 7 (E): 0.486 -0.243 ----- -1.873 -3.325 0.180 RESID 8 (Q): 0.814 -0.420 ----- -1.869 -2.503 -0.290 RESID 9 (I): 0.524 -0.088 ----- -0.199 ----- -0.356 RESID 10 (A): 0.326 -0.212 ----- -2.514 -3.203 0.354 RESID 11 (E): -0.512 -0.262 ----- -1.869 -2.612 -0.209 RESID 12 (F): -3.388 0.191 ----- -2.326 -3.846 0.428 RESID 13 (K): 3.919 -0.039 ----- -2.390 -6.063 1.110 RESID 14 (E): 2.099 -0.342 ----- -2.390 -3.409 0.049 RESID 15 (A): 1.509 -0.347 ----- -1.459 -3.063 0.159 RESID 16 (F): 0.085 -0.923 ----- -0.556 -2.992 0.427 RESID 17 (S): 1.145 -0.410 ----- -0.784 -2.252 0.119 RESID 18 (L): -1.194 -0.345 ----- -3.021 -3.947 -0.178 RESID 19 (F): -2.751 ----- ----- -2.179 ----- -0.766 RESID 20 (D): -3.261 -0.409 ----- -3.198 -2.874 -0.181 RESID 21 (K): 4.225 -0.330 ----- -2.163 -2.814 -0.186 RESID 22 (D): -4.355 -0.274 ----- -5.117 -5.189 -0.309 RESID 23 (G): 0.387 ----- ----- -1.529 ----- -0.711 RESID 24 (D): 0.639 -0.454 ----- -3.023 -4.093 -0.062 RESID 25 (G): 3.138 ----- ----- -2.828 ----- 2.257 RESID 26 (T): 0.624 -0.494 ----- -3.464 -2.539 -0.952 RESID 27 (I): 0.668 0.075 ----- -1.763 -2.266 1.230 RESID 28 (T): -5.582 -0.310 ----- -5.018 -0.114 -0.429 RESID 29 (T): -2.734 -0.323 ----- -2.489 -3.453 0.388 RESID 30 (K): 1.098 -0.242 ----- -2.368 -2.208 -1.022 RESID 31 (E): 1.177 -0.276 ----- -2.327 -1.912 0.041 RESID 32 (L): -0.860 -0.306 ----- -2.187 -2.324 0.835 RESID 33 (G): 0.405 ----- ----- -1.509 ----- 0.915 RESID 34 (T): -1.059 -0.130 ----- -2.021 -2.627 0.262 RESID 35 (V): 1.432 -0.373 ----- -0.738 -2.389 -0.094 RESID 36 (M): -1.619 -0.415 ----- -1.375 -3.890 0.729 RESID 37 (R): -0.239 0.189 ----- -1.742 -3.216 0.646 RESID 38 (S): 3.773 ----- ----- ----- ----- 0.211 RESID 39 (L): -0.238 -0.240 ----- -3.780 -3.894 -0.268 RESID 40 (G): 0.923 ----- ----- -2.029 ----- 0.066 RESID 41 (Q): -1.026 -0.315 ----- -3.334 -4.897 0.134 RESID 42 (N): -5.333 0.062 ----- -3.341 -2.756 0.033 RESID 44 (T): -4.650 -0.261 ----- -1.864 -3.273 0.334 RESID 45 (E): -2.122 -0.245 ----- -2.154 -3.724 -0.322 RESID 46 (A): -1.444 -0.311 ----- -2.244 -3.062 0.026 RESID 47 (E): -0.347 -0.294 ----- -2.033 -2.303 -0.652 RESID 48 (L): -0.770 -0.088 ----- -3.209 -2.521 -0.050 RESID 49 (Q): 0.581 -0.068 ----- -2.190 -2.199 0.162 RESID 50 (D): -1.786 -0.255 ----- -2.261 -3.745 0.285 RESID 51 (M): 1.289 -0.288 ----- -0.714 -2.714 0.166 RESID 52 (I): -3.426 -0.412 ----- -1.956 -3.327 -0.044 RESID 53 (N): -0.588 -0.206 ----- -2.791 -3.162 0.043 RESID 54 (E): -1.035 -0.371 ----- -2.887 -3.904 -0.659 RESID 55 (V): 0.403 -0.135 ----- -3.894 -2.296 -0.362 RESID 56 (D): -3.174 -0.208 ----- -4.134 -3.541 -0.473 RESID 57 (A): 2.239 -0.094 ----- -2.742 ----- -0.658 RESID 58 (D): -3.578 -0.217 ----- -4.675 -4.888 -0.158 RESID 59 (G): 0.566 ----- ----- -1.060 ----- -1.175 RESID 60 (N): 1.034 -0.403 ----- -1.375 -5.243 -0.268 RESID 61 (G): 4.250 ----- ----- -2.403 ----- 1.098 RESID 62 (T): -2.275 -0.327 ----- -2.715 -2.331 -0.244 RESID 63 (I): 0.063 0.318 ----- -2.426 -4.369 0.189 RESID 64 (D): 2.961 -0.051 ----- -3.632 -3.652 0.576 RESID 65 (F): 1.879 -0.450 ----- -0.337 ----- 0.523 RESID 67 (E): 3.072 -0.406 ----- -0.750 -2.164 -1.136 RESID 68 (F): 1.711 -0.639 ----- -3.582 -1.919 0.639 RESID 69 (L): 1.939 -0.125 ----- -2.092 -1.902 0.432 RESID 70 (T): -1.439 -0.169 ----- -2.211 -2.588 0.230 RESID 71 (M): 0.206 -0.386 ----- -0.459 -2.758 -0.368 RESID 72 (M): -2.314 -0.405 ----- -2.651 -4.449 0.200 RESID 73 (A): 0.947 -0.335 ----- -2.025 -3.151 0.662 RESID 74 (R): -2.449 -0.315 ----- -3.078 -5.153 -0.151 RESID 75 (K): 1.490 -0.480 ----- -2.357 -3.338 0.122 RESID 76 (M): -1.178 -0.245 ----- -1.862 -2.498 0.529 RESID 77 (K): -1.130 -0.236 ----- -3.027 -6.250 -0.134 RESID 78 (D): 3.142 -0.350 ----- -3.329 -3.322 0.277 RESID 79 (T): 2.945 0.061 ----- -2.891 -0.974 0.102 RESID 80 (D): 0.148 -0.434 ----- -2.342 -3.000 -0.249 RESID 81 (S): 0.848 -0.460 ----- -1.577 -1.933 -0.618 RESID 82 (E): -0.112 -0.349 ----- -2.045 -2.977 -0.263 RESID 83 (E): 0.394 -0.347 ----- -2.825 -2.000 0.120 RESID 84 (E): -0.964 ----- ----- -3.769 0.773 0.684 RESID 85 (I): 0.010 -0.106 ----- -4.998 -2.064 0.243 RESID 86 (R): 0.742 -0.214 ----- -2.469 -2.558 0.189 RESID 87 (E): -0.260 -0.372 ----- -2.671 -3.015 0.039 RESID 88 (A): -0.025 -0.355 ----- -2.241 -4.103 0.800 RESID 89 (F): 0.242 -0.850 ----- -1.883 -3.365 -0.402 RESID 90 (R): -1.788 -0.400 ----- -2.868 -2.665 0.006 RESID 91 (V): 0.216 -0.607 ----- -1.247 -3.131 -0.125 RESID 92 (F): -4.541 -0.412 ----- -3.499 -0.549 -0.772 RESID 93 (D): -1.293 -0.223 ----- -3.355 -2.987 -0.073 RESID 94 (K): 4.373 -0.311 ----- -2.209 -3.041 -0.257 RESID 95 (D): -2.624 -0.425 ----- -3.522 -5.011 -0.148 RESID 96 (G): -0.427 ----- ----- -1.760 ----- -0.265 RESID 97 (N): -1.467 -0.195 ----- -3.306 -2.160 -0.031 RESID 98 (G): 5.659 ----- ----- -3.148 ----- 1.755 RESID 99 (Y): -1.014 -0.321 ----- -1.691 -0.519 0.310 RESID 100 (I): 5.684 0.202 ----- -1.893 -3.394 1.273 RESID 101 (S): -0.243 -0.200 ----- -5.419 -0.375 -0.021 RESID 102 (A): -2.714 -0.311 ----- -2.224 -3.456 0.542 RESID 103 (A): -1.259 -0.093 ----- -2.612 -2.939 -0.359 RESID 104 (E): 1.546 -0.410 ----- -2.712 -4.419 -0.362 RESID 105 (L): 3.389 -0.297 ----- -2.439 -2.701 0.697 RESID 106 (R): -0.650 -0.165 ----- -1.821 -2.679 0.589 RESID 107 (H): -0.340 -0.114 ----- -3.005 -2.777 0.224 RESID 108 (V): 0.145 -0.576 ----- -1.756 -2.763 0.025 RESID 109 (M): -1.336 -0.339 ----- -3.530 -5.629 0.540 RESID 110 (T): 1.732 -0.715 ----- -0.841 -2.742 0.388 RESID 111 (N): 3.544 -0.406 ----- -2.478 -3.626 -0.256 RESID 112 (L): 1.574 -0.056 ----- -2.222 -2.643 0.226 RESID 113 (G): 1.309 ----- ----- -2.234 ----- 0.329 RESID 114 (E): -0.005 -0.259 ----- -3.643 -5.033 0.061 RESID 115 (K): -0.886 -0.331 ----- -3.127 -3.676 -0.152 RESID 116 (L): -0.059 -0.074 ----- -2.467 -3.518 -0.461 RESID 117 (T): -1.984 ----- ----- -3.083 -2.247 0.415 RESID 118 (D): -3.172 -0.441 ----- -1.958 -4.376 0.046 RESID 119 (E): 0.043 -0.142 ----- -1.673 -3.355 0.866 RESID 120 (E): 2.188 -0.278 ----- -1.890 -2.253 -0.021 RESID 121 (V): 0.041 -0.160 ----- -2.063 -2.532 0.537 RESID 122 (D): 0.919 -0.162 ----- -2.639 -3.496 0.052 RESID 123 (E): 1.226 -0.278 ----- -1.503 -3.507 0.304 RESID 124 (M): 2.364 -0.420 ----- -0.324 -3.490 0.046 RESID 125 (I): -1.663 -0.673 ----- -2.639 -3.690 0.082 RESID 126 (R): -1.497 -0.296 ----- -1.988 -2.256 0.449 RESID 127 (E): -1.213 -0.443 ----- -1.972 -2.858 -0.882 RESID 128 (A): -2.761 -0.264 ----- -3.616 -1.288 0.004 RESID 129 (D): -3.882 -0.287 ----- -2.979 -2.024 -1.096 RESID 130 (I): 6.443 -0.220 ----- -3.466 -2.270 0.031 RESID 131 (D): -3.822 -0.269 ----- -2.267 -3.174 0.201 RESID 132 (G): 0.162 ----- ----- -1.711 ----- -0.810 RESID 133 (D): 0.536 -0.207 ----- -2.486 ----- -0.214 RESID 134 (G): 5.081 ----- ----- -2.118 ----- 2.270 RESID 135 (Q): -3.050 -0.397 ----- -3.271 -3.311 0.362 RESID 136 (V): 3.857 0.691 ----- -2.335 -2.271 -0.041 RESID 137 (N): 5.061 -0.095 ----- -5.099 -5.202 0.700 RESID 138 (Y): -3.405 0.012 ----- -2.841 -3.062 -1.167 RESID 139 (E): -0.624 -0.404 ----- -2.239 -3.192 -0.957 RESID 140 (E): 0.246 -0.388 ----- -2.168 -2.743 -0.031 RESID 141 (F): 2.391 -0.425 ----- -2.352 -1.573 0.311 RESID 142 (V): 0.790 -0.534 ----- -2.098 -2.638 0.217 RESID 143 (Q): 1.414 -0.282 ----- -1.764 -3.755 0.230 RESID 144 (M): -1.735 -0.200 ----- -2.005 -2.568 -0.217 RESID 145 (M): 0.216 -0.209 ----- -4.626 -3.953 -0.021 RESID 146 (T): -1.320 -0.212 ----- -2.289 -1.658 -0.017 RESID 147 (A): 2.188 -0.327 ----- -1.392 -4.093 0.691 DATA CS_STAT_INFO N RMS: 2.298 ppm Count: 144 Average Difference: -0.035 +/- 2.306 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 151 Average Difference: 0.225 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.640 ppm Count: 143 Average Difference: 2.455 +/- 0.976 ppm DATA CS_STAT_INFO CB RMS: 3.228 ppm Count: 126 Average Difference: 3.027 +/- 1.124 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 144 Average Difference: -0.073 +/- 0.571 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.442 120.442 120.289 0.153 RESID 2 (D): HA 4.453 4.453 4.677 -0.224 RESID 2 (D): CA 51.929 51.929 54.999 -3.070 RESID 2 (D): CB 38.505 38.505 41.709 -3.204 RESID 2 (D): H 8.521 8.521 8.575 -0.054 RESID 3 (Q): N 119.769 119.769 119.728 0.041 RESID 3 (Q): HA 4.218 4.218 4.558 -0.340 RESID 3 (Q): CA 52.686 52.686 55.183 -2.497 RESID 3 (Q): H 8.199 8.199 7.948 0.251 RESID 4 (L): N 120.939 120.939 122.619 -1.680 RESID 4 (L): HA 4.483 4.483 4.581 -0.098 RESID 4 (L): CA 51.584 51.584 54.753 -3.169 RESID 4 (L): CB 40.561 40.561 42.834 -2.273 RESID 4 (L): H 7.510 7.510 8.458 -0.948 RESID 5 (T): N 112.777 112.777 116.677 -3.900 RESID 5 (T): HA 4.253 4.253 4.415 -0.162 RESID 5 (T): CA 57.873 57.873 61.406 -3.533 RESID 5 (T): CB 68.203 68.203 70.354 -2.151 RESID 5 (T): H 8.576 8.576 8.191 0.385 RESID 6 (E): N 120.254 120.254 120.246 0.008 RESID 6 (E): HA 3.794 3.794 4.135 -0.341 RESID 6 (E): CA 57.645 57.645 59.134 -1.489 RESID 6 (E): CB 26.286 26.286 29.262 -2.977 RESID 6 (E): H 8.874 8.874 8.713 0.161 RESID 7 (E): N 119.637 119.637 118.453 1.184 RESID 7 (E): HA 3.896 3.896 4.209 -0.313 RESID 7 (E): CA 57.176 57.176 58.837 -1.661 RESID 7 (E): CB 26.054 26.054 29.506 -3.451 RESID 7 (E): H 8.536 8.536 8.372 0.164 RESID 8 (Q): N 120.086 120.086 119.400 0.686 RESID 8 (Q): HA 3.838 3.838 4.294 -0.456 RESID 8 (Q): CA 56.411 56.411 58.121 -1.710 RESID 8 (Q): CB 26.625 26.625 29.255 -2.630 RESID 8 (Q): H 7.499 7.499 7.860 -0.361 RESID 9 (I): N 120.295 120.295 120.127 0.168 RESID 9 (I): HA 3.667 3.667 3.692 -0.025 RESID 9 (I): CA 64.046 64.046 65.443 -1.397 RESID 9 (I): H 8.405 8.405 8.715 -0.310 RESID 10 (A): N 121.503 121.503 120.052 1.451 RESID 10 (A): HA 3.911 3.911 4.058 -0.147 RESID 10 (A): CA 52.657 52.657 55.136 -2.479 RESID 10 (A): CB 14.975 14.975 18.298 -3.323 RESID 10 (A): H 7.949 7.949 8.094 -0.145 RESID 11 (E): N 118.352 118.352 119.320 -0.968 RESID 11 (E): HA 3.838 3.838 4.102 -0.264 RESID 11 (E): CA 56.673 56.673 58.564 -1.891 RESID 11 (E): CB 26.968 26.968 29.598 -2.630 RESID 11 (E): H 7.700 7.700 7.838 -0.138 RESID 12 (F): N 117.277 117.277 120.565 -3.288 RESID 12 (F): HA 4.477 4.477 4.134 0.343 RESID 12 (F): CA 59.655 59.655 62.580 -2.925 RESID 12 (F): CB 35.535 35.535 39.268 -3.733 RESID 12 (F): H 8.211 8.211 8.392 -0.181 RESID 13 (K): N 122.928 122.928 119.090 3.838 RESID 13 (K): HA 3.925 3.925 3.934 -0.009 RESID 13 (K): CA 57.154 57.154 59.378 -2.224 RESID 13 (K): CB 26.169 26.169 32.143 -5.974 RESID 13 (K): H 8.925 8.925 7.982 0.943 RESID 14 (E): N 119.706 119.706 117.253 2.453 RESID 14 (E): HA 3.858 3.858 4.214 -0.356 RESID 14 (E): CA 56.336 56.336 58.687 -2.351 RESID 14 (E): CB 26.283 26.283 29.851 -3.568 RESID 14 (E): H 7.824 7.824 7.727 0.097 RESID 15 (A): N 123.880 123.880 122.433 1.447 RESID 15 (A): HA 3.867 3.867 4.230 -0.363 RESID 15 (A): CA 52.835 52.835 54.284 -1.449 RESID 15 (A): CB 15.203 15.203 18.224 -3.021 RESID 15 (A): H 8.124 8.124 8.061 0.063 RESID 16 (F): N 118.972 118.972 118.916 0.056 RESID 16 (F): HA 3.132 3.132 4.208 -1.076 RESID 16 (F): CA 58.983 58.983 59.384 -0.401 RESID 16 (F): CB 36.449 36.449 39.374 -2.925 RESID 16 (F): H 8.446 8.446 8.085 0.361 RESID 17 (S): N 114.737 114.737 113.957 0.780 RESID 17 (S): HA 3.902 3.902 4.304 -0.402 RESID 17 (S): CA 58.999 58.999 59.676 -0.677 RESID 17 (S): CB 60.436 60.436 62.802 -2.366 RESID 17 (S): H 7.874 7.874 7.681 0.193 RESID 18 (L): N 120.225 120.225 120.909 -0.684 RESID 18 (L): HA 3.785 3.785 4.031 -0.246 RESID 18 (L): CA 54.729 54.729 57.171 -2.442 RESID 18 (L): CB 38.162 38.162 42.258 -4.096 RESID 18 (L): H 7.183 7.183 7.330 -0.147 RESID 19 (F): N 112.357 112.357 112.920 -0.563 RESID 19 (F): CA 56.424 56.424 58.364 -1.940 RESID 19 (F): H 6.977 6.977 7.462 -0.485 RESID 20 (D): N 117.274 117.274 119.934 -2.660 RESID 20 (D): HA 4.432 4.432 5.039 -0.607 RESID 20 (D): CA 49.512 49.512 52.797 -3.285 RESID 20 (D): CB 36.677 36.677 40.465 -3.788 RESID 20 (D): H 7.446 7.446 7.538 -0.092 RESID 21 (K): N 124.296 124.296 121.613 2.683 RESID 21 (K): HA 3.838 3.838 4.208 -0.370 RESID 21 (K): CA 55.679 55.679 57.557 -1.878 RESID 21 (K): CB 29.595 29.595 32.284 -2.689 RESID 21 (K): H 7.520 7.520 8.048 -0.528 RESID 22 (D): N 113.761 113.761 119.339 -5.578 RESID 22 (D): HA 4.434 4.434 4.664 -0.230 RESID 22 (D): CA 50.061 50.061 55.151 -5.090 RESID 22 (D): CB 36.563 36.563 41.466 -4.903 RESID 22 (D): H 7.819 7.819 8.088 -0.269 RESID 23 (G): N 108.838 108.838 106.542 2.296 RESID 23 (G): CA 44.305 44.305 45.637 -1.332 RESID 23 (G): H 7.497 7.497 8.801 -1.304 RESID 24 (D): N 120.790 120.790 120.547 0.243 RESID 24 (D): HA 4.350 4.350 4.715 -0.365 RESID 24 (D): CA 50.853 50.853 54.467 -3.614 RESID 24 (D): CB 37.363 37.363 42.030 -4.667 RESID 24 (D): H 8.312 8.312 8.257 0.055 RESID 25 (G): N 112.499 112.499 110.877 1.622 RESID 25 (G): CA 42.420 42.420 45.189 -2.769 RESID 25 (G): H 10.352 10.352 8.492 1.860 RESID 26 (T): N 111.781 111.781 111.959 -0.178 RESID 26 (T): HA 5.316 5.316 5.811 -0.495 RESID 26 (T): CA 56.878 56.878 60.700 -3.822 RESID 26 (T): CB 70.031 70.031 72.569 -2.538 RESID 26 (T): H 8.018 8.018 8.468 -0.450 RESID 27 (I): N 126.162 126.162 124.199 1.963 RESID 27 (I): HA 4.658 4.658 4.581 0.077 RESID 27 (I): CA 58.477 58.477 60.254 -1.777 RESID 27 (I): CB 37.572 37.572 39.207 -1.635 RESID 27 (I): H 9.769 9.769 8.639 1.130 RESID 28 (T): N 116.311 116.311 118.774 -2.463 RESID 28 (T): HA 4.669 4.669 5.100 -0.431 RESID 28 (T): CA 56.878 56.878 61.091 -4.213 RESID 28 (T): CB 69.688 69.688 70.607 -0.919 RESID 28 (T): H 8.302 8.302 8.250 0.052 RESID 29 (T): N 112.465 112.465 114.168 -1.703 RESID 29 (T): HA 3.633 3.633 4.001 -0.368 RESID 29 (T): CA 63.820 63.820 66.129 -2.309 RESID 29 (T): CB 65.160 65.160 68.387 -3.227 RESID 29 (T): H 9.078 9.078 8.647 0.431 RESID 30 (K): N 120.792 120.792 120.714 0.078 RESID 30 (K): HA 3.955 3.955 4.227 -0.272 RESID 30 (K): CA 56.569 56.569 59.148 -2.579 RESID 30 (K): CB 29.595 29.595 31.431 -1.836 RESID 30 (K): H 7.467 7.467 8.377 -0.910 RESID 31 (E): N 121.359 121.359 120.681 0.678 RESID 31 (E): HA 3.906 3.906 4.172 -0.266 RESID 31 (E): CA 56.677 56.677 58.804 -2.127 RESID 31 (E): CB 27.082 27.082 29.595 -2.513 RESID 31 (E): H 7.574 7.574 7.662 -0.088 RESID 32 (L): N 120.087 120.087 121.023 -0.936 RESID 32 (L): HA 4.057 4.057 4.278 -0.221 RESID 32 (L): CA 55.572 55.572 57.819 -2.247 RESID 32 (L): CB 39.852 39.852 42.113 -2.261 RESID 32 (L): H 8.712 8.712 8.030 0.682 RESID 33 (G): N 105.634 105.634 105.128 0.506 RESID 33 (G): CA 45.637 45.637 47.170 -1.533 RESID 33 (G): H 8.696 8.696 7.746 0.950 RESID 34 (T): N 117.265 117.265 118.789 -1.524 RESID 34 (T): HA 3.810 3.810 3.897 -0.087 RESID 34 (T): CA 64.259 64.259 66.494 -2.235 RESID 34 (T): CB 66.033 66.033 68.713 -2.680 RESID 34 (T): H 7.785 7.785 7.574 0.211 RESID 35 (V): N 121.498 121.498 120.850 0.648 RESID 35 (V): HA 3.401 3.401 3.795 -0.394 RESID 35 (V): CA 64.308 64.308 65.392 -1.085 RESID 35 (V): CB 28.796 28.796 31.662 -2.866 RESID 35 (V): H 7.268 7.268 7.478 -0.210 RESID 36 (M): N 117.302 117.302 118.933 -1.631 RESID 36 (M): HA 3.842 3.842 4.245 -0.403 RESID 36 (M): CA 56.606 56.606 57.967 -1.361 RESID 36 (M): CB 28.453 28.453 32.478 -4.025 RESID 36 (M): H 8.487 8.487 7.841 0.646 RESID 37 (R): N 118.262 118.262 118.914 -0.652 RESID 37 (R): HA 4.657 4.657 4.398 0.259 RESID 37 (R): CA 56.480 56.480 58.865 -2.385 RESID 37 (R): CB 26.740 26.740 30.405 -3.666 RESID 37 (R): H 8.330 8.330 7.787 0.543 RESID 38 (S): N 117.873 117.873 113.868 4.005 RESID 38 (S): H 7.815 7.815 7.536 0.279 RESID 39 (L): N 117.970 117.970 118.498 -0.528 RESID 39 (L): HA 4.072 4.072 4.287 -0.215 RESID 39 (L): CA 51.438 51.438 55.211 -3.773 RESID 39 (L): CB 38.162 38.162 42.232 -4.070 RESID 39 (L): H 7.326 7.326 7.510 -0.184 RESID 40 (G): N 106.755 106.755 105.647 1.108 RESID 40 (G): CA 42.664 42.664 44.783 -2.119 RESID 40 (G): H 7.636 7.636 7.531 0.105 RESID 41 (Q): N 118.316 118.316 119.787 -1.471 RESID 41 (Q): HA 4.285 4.285 4.549 -0.264 RESID 41 (Q): CA 50.853 50.853 54.561 -3.708 RESID 41 (Q): CB 27.311 27.311 31.757 -4.446 RESID 41 (Q): H 7.827 7.827 7.639 0.188 RESID 42 (N): N 115.866 115.866 123.108 -7.242 RESID 42 (N): HA 5.013 5.013 4.996 0.017 RESID 42 (N): CA 48.562 48.562 51.740 -3.178 RESID 42 (N): CB 36.318 36.318 38.658 -2.340 RESID 42 (N): H 8.557 8.557 8.663 -0.106 RESID 44 (T): N 113.035 113.035 114.361 -1.326 RESID 44 (T): HA 4.296 4.296 4.572 -0.276 RESID 44 (T): CA 57.922 57.922 60.157 -2.235 RESID 44 (T): CB 68.317 68.317 71.199 -2.882 RESID 44 (T): H 8.694 8.694 8.028 0.666 RESID 45 (E): N 120.283 120.283 121.157 -0.874 RESID 45 (E): HA 3.896 3.896 4.111 -0.215 RESID 45 (E): CA 57.356 57.356 59.409 -2.053 RESID 45 (E): CB 25.716 25.716 29.572 -3.856 RESID 45 (E): H 8.687 8.687 8.836 -0.149 RESID 46 (A): N 120.685 120.685 120.851 -0.166 RESID 46 (A): HA 3.870 3.870 4.232 -0.362 RESID 46 (A): CA 52.316 52.316 54.481 -2.165 RESID 46 (A): CB 15.089 15.089 18.181 -3.092 RESID 46 (A): H 8.153 8.153 8.220 -0.067 RESID 47 (E): N 118.546 118.546 117.802 0.744 RESID 47 (E): HA 3.859 3.859 4.191 -0.332 RESID 47 (E): CA 56.508 56.508 58.714 -2.206 RESID 47 (E): CB 26.740 26.740 29.227 -2.487 RESID 47 (E): H 7.554 7.554 8.523 -0.969 RESID 48 (L): N 120.085 120.085 120.010 0.075 RESID 48 (L): HA 3.940 3.940 4.098 -0.158 RESID 48 (L): CA 55.368 55.368 57.823 -2.455 RESID 48 (L): CB 39.419 39.419 41.845 -2.426 RESID 48 (L): H 8.247 8.247 7.583 0.664 RESID 49 (Q): N 118.119 118.119 117.004 1.115 RESID 49 (Q): HA 3.913 3.913 4.000 -0.087 RESID 49 (Q): CA 56.703 56.703 58.906 -2.203 RESID 49 (Q): CB 26.397 26.397 28.324 -1.927 RESID 49 (Q): H 7.891 7.891 7.794 0.097 RESID 50 (D): N 119.263 119.263 120.794 -1.531 RESID 50 (D): HA 4.179 4.179 4.448 -0.269 RESID 50 (D): CA 54.876 54.876 56.824 -1.948 RESID 50 (D): CB 37.248 37.248 40.953 -3.705 RESID 50 (D): H 7.803 7.803 7.623 0.180 RESID 51 (M): N 120.178 120.178 117.250 2.928 RESID 51 (M): HA 3.966 3.966 4.410 -0.444 RESID 51 (M): CA 57.074 57.074 58.564 -1.490 RESID 51 (M): CB 29.975 29.975 33.316 -3.341 RESID 51 (M): H 7.831 7.831 7.424 0.407 RESID 52 (I): N 116.856 116.856 120.288 -3.432 RESID 52 (I): HA 3.348 3.348 3.710 -0.362 RESID 52 (I): CA 61.675 61.675 64.151 -2.476 RESID 52 (I): CB 33.822 33.822 37.648 -3.826 RESID 52 (I): H 7.703 7.703 7.692 0.011 RESID 53 (N): N 117.417 117.417 114.893 2.524 RESID 53 (N): HA 4.253 4.253 4.491 -0.238 RESID 53 (N): CA 53.041 53.041 55.597 -2.556 RESID 53 (N): CB 35.078 35.078 38.329 -3.251 RESID 53 (N): H 8.187 8.187 7.928 0.259 RESID 54 (E): N 116.996 116.996 118.189 -1.193 RESID 54 (E): HA 3.859 3.859 4.212 -0.353 RESID 54 (E): CA 55.874 55.874 58.469 -2.595 RESID 54 (E): CB 26.397 26.397 30.348 -3.950 RESID 54 (E): H 7.391 7.391 7.445 -0.054 RESID 55 (V): N 114.596 114.596 114.132 0.464 RESID 55 (V): HA 3.987 3.987 4.161 -0.174 RESID 55 (V): CA 58.945 58.945 62.661 -3.716 RESID 55 (V): CB 30.738 30.738 32.767 -2.029 RESID 55 (V): H 7.151 7.151 7.561 -0.410 RESID 56 (D): N 119.670 119.670 122.717 -3.047 RESID 56 (D): HA 4.317 4.317 4.411 -0.094 RESID 56 (D): CA 51.356 51.356 55.493 -4.138 RESID 56 (D): CB 37.591 37.591 41.248 -3.657 RESID 56 (D): H 7.913 7.913 8.274 -0.361 RESID 57 (A): N 131.491 131.491 129.206 2.285 RESID 57 (A): HA 4.101 4.101 4.193 -0.092 RESID 57 (A): CA 51.183 51.183 53.825 -2.642 RESID 57 (A): H 8.126 8.126 8.802 -0.676 RESID 58 (D): N 114.255 114.255 117.778 -3.523 RESID 58 (D): HA 4.434 4.434 4.653 -0.219 RESID 58 (D): CA 49.960 49.960 54.687 -4.727 RESID 58 (D): CB 36.563 36.563 41.459 -4.896 RESID 58 (D): H 8.130 8.130 8.206 -0.076 RESID 59 (G): N 108.987 108.987 107.318 1.669 RESID 59 (G): CA 44.296 44.296 45.326 -1.030 RESID 59 (G): H 7.504 7.504 8.378 -0.874 RESID 60 (N): N 118.770 118.770 118.608 0.162 RESID 60 (N): HA 4.429 4.429 4.876 -0.447 RESID 60 (N): CA 49.859 49.859 52.681 -2.822 RESID 60 (N): CB 34.507 34.507 40.333 -5.826 RESID 60 (N): H 8.095 8.095 8.731 -0.636 RESID 61 (G): N 112.773 112.773 109.130 3.643 RESID 61 (G): CA 42.712 42.712 45.272 -2.560 RESID 61 (G): H 10.280 10.280 8.791 1.489 RESID 62 (T): N 108.117 108.117 110.718 -2.601 RESID 62 (T): HA 4.672 4.672 5.027 -0.355 RESID 62 (T): CA 56.878 56.878 59.755 -2.877 RESID 62 (T): CB 69.688 69.688 71.723 -2.035 RESID 62 (T): H 7.475 7.475 7.709 -0.234 RESID 63 (I): N 122.642 122.642 123.050 -0.408 RESID 63 (I): HA 4.796 4.796 4.401 0.395 RESID 63 (I): CA 57.812 57.812 59.986 -2.174 RESID 63 (I): CB 37.363 37.363 41.421 -4.058 RESID 63 (I): H 8.449 8.449 8.309 0.140 RESID 64 (D): N 128.633 128.633 125.700 2.933 RESID 64 (D): HA 5.316 5.316 5.282 0.034 RESID 64 (D): CA 49.280 49.280 52.971 -3.691 RESID 64 (D): CB 39.761 39.761 43.819 -4.058 RESID 64 (D): H 9.011 9.011 8.437 0.574 RESID 65 (F): N 118.892 118.892 116.613 2.279 RESID 65 (F): HA 3.767 3.767 4.629 -0.862 RESID 65 (F): CA 60.213 60.213 60.628 -0.415 RESID 65 (F): H 8.766 8.766 8.156 0.610 RESID 67 (E): N 118.675 118.675 114.946 3.729 RESID 67 (E): HA 3.837 3.837 4.283 -0.446 RESID 67 (E): CA 56.605 56.605 56.776 -0.171 RESID 67 (E): CB 26.397 26.397 28.632 -2.235 RESID 67 (E): H 7.487 7.487 8.661 -1.174 RESID 68 (F): N 123.182 123.182 121.533 1.649 RESID 68 (F): HA 3.668 3.668 4.201 -0.533 RESID 68 (F): CA 58.429 58.429 61.975 -3.546 RESID 68 (F): CB 37.591 37.591 39.564 -1.973 RESID 68 (F): H 8.066 8.066 7.488 0.578 RESID 69 (L): N 119.530 119.530 113.742 5.788 RESID 69 (L): HA 3.955 3.955 4.360 -0.405 RESID 69 (L): CA 54.774 54.774 56.642 -1.868 RESID 69 (L): CB 39.419 39.419 40.438 -1.019 RESID 69 (L): H 8.672 8.672 8.260 0.412 RESID 70 (T): N 113.765 113.765 115.718 -1.953 RESID 70 (T): HA 3.806 3.806 4.019 -0.213 RESID 70 (T): CA 63.861 63.861 66.107 -2.246 RESID 70 (T): CB 66.147 66.147 68.531 -2.384 RESID 70 (T): H 7.909 7.909 7.082 0.827 RESID 71 (M): N 119.518 119.518 119.910 -0.392 RESID 71 (M): HA 3.881 3.881 4.152 -0.271 RESID 71 (M): CA 56.106 56.106 59.054 -2.948 RESID 71 (M): CB 29.595 29.595 32.846 -3.251 RESID 71 (M): H 7.120 7.120 7.376 -0.256 RESID 72 (M): N 116.280 116.280 115.404 0.876 RESID 72 (M): HA 3.817 3.817 4.274 -0.457 RESID 72 (M): CA 55.111 55.111 58.350 -3.239 RESID 72 (M): CB 27.892 27.892 32.139 -4.247 RESID 72 (M): H 7.737 7.737 7.602 0.135 RESID 73 (A): N 119.984 119.984 119.864 0.120 RESID 73 (A): HA 3.838 3.838 4.172 -0.334 RESID 73 (A): CA 51.812 51.812 53.461 -1.649 RESID 73 (A): CB 15.203 15.203 18.483 -3.280 RESID 73 (A): H 8.322 8.322 7.781 0.541 RESID 74 (R): N 116.354 116.354 118.837 -2.483 RESID 74 (R): HA 3.838 3.838 4.149 -0.311 RESID 74 (R): CA 55.957 55.957 58.933 -2.976 RESID 74 (R): CB 25.255 25.255 30.596 -5.341 RESID 74 (R): H 7.264 7.264 7.565 -0.301 RESID 75 (K): N 120.084 120.084 118.524 1.560 RESID 75 (K): HA 3.948 3.948 4.443 -0.495 RESID 75 (K): CA 54.859 54.859 56.909 -2.050 RESID 75 (K): CB 28.681 28.681 32.003 -3.322 RESID 75 (K): H 7.756 7.756 7.722 0.034 RESID 76 (M): N 117.139 117.139 118.911 -1.772 RESID 76 (M): HA 4.168 4.168 4.458 -0.290 RESID 76 (M): CA 54.704 54.704 54.627 0.077 RESID 76 (M): CB 30.052 30.052 32.230 -2.178 RESID 76 (M): H 7.985 7.985 7.565 0.420 RESID 77 (K): N 116.614 116.614 118.445 -1.831 RESID 77 (K): HA 4.221 4.221 4.404 -0.183 RESID 77 (K): CA 53.184 53.184 56.737 -3.553 RESID 77 (K): CB 26.283 26.283 32.580 -6.297 RESID 77 (K): H 7.275 7.275 7.593 -0.318 RESID 78 (D): N 123.187 123.187 120.722 2.465 RESID 78 (D): HA 4.451 4.451 4.762 -0.311 RESID 78 (D): CA 51.732 51.732 54.940 -3.208 RESID 78 (D): CB 38.391 38.391 41.123 -2.732 RESID 78 (D): H 8.181 8.181 7.820 0.361 RESID 79 (T): N 114.325 114.325 110.554 3.771 RESID 79 (T): HA 4.034 4.034 3.946 0.088 RESID 79 (T): CA 61.322 61.322 63.947 -2.625 RESID 79 (T): CB 66.147 66.147 67.575 -1.428 RESID 79 (T): H 8.377 8.377 8.247 0.130 RESID 80 (D): N 120.844 120.844 119.775 1.069 RESID 80 (D): HA 4.305 4.305 4.817 -0.512 RESID 80 (D): CA 51.672 51.672 54.809 -3.137 RESID 80 (D): CB 37.591 37.591 40.810 -3.219 RESID 80 (D): H 8.223 8.223 8.582 -0.359 RESID 81 (S): N 115.729 115.729 114.201 1.528 RESID 81 (S): HA 3.911 3.911 4.721 -0.810 RESID 81 (S): CA 57.939 57.939 59.482 -1.543 RESID 81 (S): CB 60.664 60.664 62.822 -2.158 RESID 81 (S): H 7.785 7.785 8.266 -0.481 RESID 82 (E): N 121.960 121.960 122.964 -1.004 RESID 82 (E): HA 3.896 3.896 4.136 -0.240 RESID 82 (E): CA 56.829 56.829 58.718 -1.889 RESID 82 (E): CB 26.625 26.625 29.454 -2.829 RESID 82 (E): H 8.208 8.208 8.564 -0.356 RESID 83 (E): N 118.040 118.040 116.946 1.094 RESID 83 (E): HA 3.838 3.838 4.174 -0.336 RESID 83 (E): CA 55.945 55.945 58.437 -2.491 RESID 83 (E): CB 26.832 26.832 29.262 -2.430 RESID 83 (E): H 7.898 7.898 7.754 0.144 RESID 84 (E): N 118.825 118.825 118.808 0.017 RESID 84 (E): CA 54.758 54.758 58.936 -4.178 RESID 84 (E): CB 30.852 30.852 30.068 0.784 RESID 84 (E): H 8.154 8.154 7.693 0.461 RESID 85 (I): N 119.310 119.310 119.448 -0.138 RESID 85 (I): HA 3.767 3.767 3.930 -0.163 RESID 85 (I): CA 59.858 59.858 64.550 -4.692 RESID 85 (I): CB 35.649 35.649 37.812 -2.163 RESID 85 (I): H 7.793 7.793 7.454 0.339 RESID 86 (R): N 120.640 120.640 119.948 0.692 RESID 86 (R): HA 3.925 3.925 3.975 -0.050 RESID 86 (R): CA 57.265 57.265 59.625 -2.360 RESID 86 (R): CB 26.854 26.854 29.398 -2.544 RESID 86 (R): H 8.177 8.177 7.792 0.385 RESID 87 (E): N 119.448 119.448 119.893 -0.445 RESID 87 (E): HA 3.852 3.852 4.180 -0.328 RESID 87 (E): CA 56.643 56.643 59.141 -2.498 RESID 87 (E): CB 26.054 26.054 29.219 -3.165 RESID 87 (E): H 7.828 7.828 7.833 -0.005 RESID 88 (A): N 122.592 122.592 122.209 0.383 RESID 88 (A): HA 4.028 4.028 4.292 -0.264 RESID 88 (A): CA 52.596 52.596 54.872 -2.276 RESID 88 (A): CB 14.632 14.632 18.643 -4.011 RESID 88 (A): H 8.283 8.283 7.292 0.992 RESID 89 (F): N 119.245 119.245 119.050 0.195 RESID 89 (F): HA 3.114 3.114 4.040 -0.926 RESID 89 (F): CA 59.545 59.545 61.077 -1.532 RESID 89 (F): CB 36.335 36.335 39.642 -3.307 RESID 89 (F): H 8.423 8.423 8.865 -0.442 RESID 90 (R): N 117.455 117.455 119.274 -1.819 RESID 90 (R): HA 3.849 3.849 4.289 -0.440 RESID 90 (R): CA 56.313 56.313 59.079 -2.766 RESID 90 (R): CB 27.197 27.197 29.619 -2.422 RESID 90 (R): H 7.840 7.840 7.876 -0.036 RESID 91 (V): N 118.698 118.698 118.840 -0.142 RESID 91 (V): HA 3.252 3.252 3.698 -0.446 RESID 91 (V): CA 63.333 63.333 64.845 -1.512 RESID 91 (V): CB 28.110 28.110 31.661 -3.551 RESID 91 (V): H 7.262 7.262 7.233 0.029 RESID 92 (F): N 112.495 112.495 117.434 -4.939 RESID 92 (F): HA 3.934 3.934 4.274 -0.340 RESID 92 (F): CA 57.181 57.181 60.091 -2.910 RESID 92 (F): CB 39.419 39.419 39.564 -0.145 RESID 92 (F): H 6.693 6.693 7.285 -0.592 RESID 93 (D): N 117.214 117.214 118.475 -1.261 RESID 93 (D): HA 4.434 4.434 4.607 -0.173 RESID 93 (D): CA 49.781 49.781 52.407 -2.626 RESID 93 (D): CB 36.449 36.449 39.145 -2.696 RESID 93 (D): H 7.954 7.954 7.897 0.057 RESID 94 (K): N 125.565 125.565 123.692 1.873 RESID 94 (K): HA 3.779 3.779 4.274 -0.495 RESID 94 (K): CA 55.679 55.679 58.392 -2.713 RESID 94 (K): CB 29.595 29.595 32.496 -2.901 RESID 94 (K): H 7.671 7.671 8.044 -0.373 RESID 95 (D): N 114.041 114.041 116.426 -2.385 RESID 95 (D): HA 4.408 4.408 4.777 -0.369 RESID 95 (D): CA 50.213 50.213 53.965 -3.752 RESID 95 (D): CB 36.563 36.563 41.380 -4.817 RESID 95 (D): H 7.944 7.944 7.994 -0.050 RESID 96 (G): N 108.849 108.849 108.301 0.548 RESID 96 (G): CA 44.199 44.199 45.967 -1.768 RESID 96 (G): H 7.529 7.529 7.559 -0.030 RESID 97 (N): N 119.410 119.410 119.302 0.108 RESID 97 (N): HA 4.424 4.424 4.644 -0.220 RESID 97 (N): CA 49.683 49.683 53.099 -3.416 RESID 97 (N): CB 36.563 36.563 39.073 -2.510 RESID 97 (N): H 8.234 8.234 8.301 -0.067 RESID 98 (G): N 112.073 112.073 105.869 6.204 RESID 98 (G): CA 42.176 42.176 46.093 -3.917 RESID 98 (G): H 10.298 10.298 8.265 2.033 RESID 99 (Y): N 116.011 116.011 117.811 -1.800 RESID 99 (Y): HA 4.818 4.818 5.001 -0.183 RESID 99 (Y): CA 53.681 53.681 56.922 -3.240 RESID 99 (Y): CB 39.875 39.875 42.164 -2.289 RESID 99 (Y): H 7.497 7.497 7.640 -0.143 RESID 100 (I): N 126.793 126.793 122.553 4.240 RESID 100 (I): HA 4.423 4.423 4.181 0.242 RESID 100 (I): CA 58.629 58.629 61.139 -2.510 RESID 100 (I): CB 35.748 35.748 38.665 -2.917 RESID 100 (I): H 9.833 9.833 8.687 1.146 RESID 101 (S): N 123.825 123.825 123.360 0.465 RESID 101 (S): HA 4.657 4.657 4.584 0.073 RESID 101 (S): CA 53.060 53.060 58.495 -5.435 RESID 101 (S): CB 64.091 64.091 64.537 -0.446 RESID 101 (S): H 8.870 8.870 8.662 0.208 RESID 102 (A): N 122.909 122.909 127.121 -4.212 RESID 102 (A): HA 3.764 3.764 4.095 -0.331 RESID 102 (A): CA 53.050 53.050 54.957 -1.907 RESID 102 (A): CB 14.975 14.975 18.582 -3.607 RESID 102 (A): H 9.209 9.209 8.988 0.221 RESID 103 (A): N 118.692 118.692 120.227 -1.535 RESID 103 (A): HA 3.874 3.874 4.103 -0.229 RESID 103 (A): CA 52.485 52.485 54.726 -2.241 RESID 103 (A): CB 15.203 15.203 18.320 -3.117 RESID 103 (A): H 8.146 8.146 8.320 -0.174 RESID 104 (E): N 120.098 120.098 118.855 1.243 RESID 104 (E): HA 3.863 3.863 4.166 -0.303 RESID 104 (E): CA 56.575 56.575 58.895 -2.320 RESID 104 (E): CB 25.369 25.369 29.494 -4.125 RESID 104 (E): H 7.832 7.832 8.018 -0.186 RESID 105 (L): N 121.466 121.466 120.483 0.983 RESID 105 (L): HA 4.116 4.116 4.124 -0.008 RESID 105 (L): CA 55.696 55.696 57.755 -2.059 RESID 105 (L): CB 38.962 38.962 42.025 -3.063 RESID 105 (L): H 8.300 8.300 7.587 0.713 RESID 106 (R): N 118.978 118.978 118.642 0.336 RESID 106 (R): HA 3.852 3.852 4.024 -0.172 RESID 106 (R): CA 57.434 57.434 58.933 -1.499 RESID 106 (R): CB 27.084 27.084 29.627 -2.543 RESID 106 (R): H 8.882 8.882 7.666 1.216 RESID 107 (H): N 118.543 118.543 119.013 -0.470 RESID 107 (H): HA 4.200 4.200 4.289 -0.089 RESID 107 (H): CA 56.825 56.825 59.745 -2.920 RESID 107 (H): CB 26.740 26.740 29.560 -2.820 RESID 107 (H): H 7.991 7.991 7.715 0.276 RESID 108 (V): N 118.687 118.687 118.395 0.292 RESID 108 (V): HA 3.092 3.092 3.744 -0.652 RESID 108 (V): CA 64.210 64.210 66.610 -2.400 RESID 108 (V): CB 28.910 28.910 31.825 -2.915 RESID 108 (V): H 7.425 7.425 7.503 -0.078 RESID 109 (M): N 115.725 115.725 117.436 -1.711 RESID 109 (M): HA 3.944 3.944 4.237 -0.293 RESID 109 (M): CA 55.212 55.212 59.024 -3.812 RESID 109 (M): CB 27.425 27.425 32.841 -5.416 RESID 109 (M): H 7.972 7.972 7.478 0.494 RESID 110 (T): N 116.999 116.999 114.682 2.317 RESID 110 (T): HA 3.852 3.852 4.485 -0.633 RESID 110 (T): CA 63.918 63.918 65.136 -1.218 RESID 110 (T): CB 65.844 65.844 68.444 -2.600 RESID 110 (T): H 8.691 8.691 8.559 0.132 RESID 111 (N): N 123.893 123.893 120.452 3.441 RESID 111 (N): HA 4.241 4.241 4.530 -0.289 RESID 111 (N): CA 52.949 52.949 55.125 -2.176 RESID 111 (N): CB 34.964 34.964 38.653 -3.689 RESID 111 (N): H 7.911 7.911 8.046 -0.135 RESID 112 (L): N 119.244 119.244 116.903 2.341 RESID 112 (L): HA 4.072 4.072 4.194 -0.122 RESID 112 (L): CA 52.901 52.901 55.015 -2.114 RESID 112 (L): CB 39.533 39.533 42.382 -2.849 RESID 112 (L): H 7.618 7.618 7.217 0.401 RESID 113 (G): N 107.263 107.263 106.199 1.064 RESID 113 (G): CA 42.437 42.437 44.700 -2.263 RESID 113 (G): H 7.743 7.743 7.331 0.412 RESID 114 (E): N 120.073 120.073 118.910 1.163 RESID 114 (E): HA 4.290 4.290 4.577 -0.287 RESID 114 (E): CA 51.526 51.526 54.788 -3.262 RESID 114 (E): CB 27.539 27.539 32.948 -5.409 RESID 114 (E): H 7.857 7.857 7.859 -0.002 RESID 115 (K): N 124.142 124.142 124.049 0.093 RESID 115 (K): HA 4.220 4.220 4.524 -0.304 RESID 115 (K): CA 52.894 52.894 55.647 -2.753 RESID 115 (K): CB 29.481 29.481 32.626 -3.145 RESID 115 (K): H 8.377 8.377 8.526 -0.149 RESID 116 (L): N 125.240 125.240 122.837 2.403 RESID 116 (L): HA 4.472 4.472 4.780 -0.308 RESID 116 (L): CA 51.438 51.438 52.896 -1.458 RESID 116 (L): CB 40.675 40.675 43.809 -3.134 RESID 116 (L): H 8.002 8.002 8.145 -0.143 RESID 117 (T): N 113.520 113.520 111.865 1.655 RESID 117 (T): CA 57.922 57.922 61.511 -3.589 RESID 117 (T): CB 68.352 68.352 69.734 -1.382 RESID 117 (T): H 8.927 8.927 8.593 0.334 RESID 118 (D): N 120.859 120.859 120.773 0.086 RESID 118 (D): HA 4.043 4.043 4.428 -0.385 RESID 118 (D): CA 55.165 55.165 57.033 -1.868 RESID 118 (D): CB 36.774 36.774 40.916 -4.142 RESID 118 (D): H 8.754 8.754 8.814 -0.060 RESID 119 (E): N 119.112 119.112 118.418 0.694 RESID 119 (E): HA 3.927 3.927 4.004 -0.077 RESID 119 (E): CA 57.190 57.190 59.036 -1.846 RESID 119 (E): CB 26.283 26.283 29.330 -3.047 RESID 119 (E): H 8.507 8.507 8.777 -0.270 RESID 120 (E): N 120.059 120.059 117.590 2.469 RESID 120 (E): HA 3.858 3.858 4.153 -0.295 RESID 120 (E): CA 56.459 56.459 58.086 -1.627 RESID 120 (E): CB 27.517 27.517 29.846 -2.329 RESID 120 (E): H 7.809 7.809 7.612 0.197 RESID 121 (V): N 120.512 120.512 119.135 1.377 RESID 121 (V): HA 3.472 3.472 3.678 -0.206 RESID 121 (V): CA 64.082 64.082 66.054 -1.972 RESID 121 (V): CB 28.567 28.567 31.632 -3.065 RESID 121 (V): H 7.898 7.898 7.517 0.381 RESID 122 (D): N 119.857 119.857 119.518 0.339 RESID 122 (D): HA 4.168 4.168 4.338 -0.170 RESID 122 (D): CA 54.906 54.906 57.838 -2.932 RESID 122 (D): CB 37.477 37.477 40.863 -3.386 RESID 122 (D): H 7.897 7.897 7.731 0.166 RESID 123 (E): N 119.630 119.630 118.442 1.188 RESID 123 (E): HA 3.838 3.838 4.107 -0.269 RESID 123 (E): CA 57.077 57.077 58.574 -1.497 RESID 123 (E): CB 26.169 26.169 29.607 -3.438 RESID 123 (E): H 7.963 7.963 7.541 0.422 RESID 124 (M): N 119.144 119.144 116.957 2.187 RESID 124 (M): HA 3.859 3.859 4.205 -0.346 RESID 124 (M): CA 56.508 56.508 58.645 -2.137 RESID 124 (M): CB 29.253 29.253 33.305 -4.052 RESID 124 (M): H 7.631 7.631 7.399 0.232 RESID 125 (I): N 117.557 117.557 119.795 -2.238 RESID 125 (I): HA 3.284 3.284 3.997 -0.713 RESID 125 (I): CA 61.139 61.139 65.194 -4.055 RESID 125 (I): CB 34.050 34.050 37.984 -3.934 RESID 125 (I): H 7.669 7.669 7.370 0.299 RESID 126 (R): N 118.414 118.414 118.972 -0.558 RESID 126 (R): HA 3.858 3.858 4.143 -0.285 RESID 126 (R): CA 56.802 56.802 58.552 -1.750 RESID 126 (R): CB 27.425 27.425 29.846 -2.421 RESID 126 (R): H 7.952 7.952 7.533 0.419 RESID 127 (E): N 116.143 116.143 118.009 -1.866 RESID 127 (E): HA 3.858 3.858 4.318 -0.460 RESID 127 (E): CA 56.215 56.215 57.915 -1.700 RESID 127 (E): CB 27.197 27.197 30.085 -2.888 RESID 127 (E): H 7.294 7.294 7.834 -0.540 RESID 128 (A): N 116.994 116.994 118.618 -1.624 RESID 128 (A): HA 4.453 4.453 4.552 -0.099 RESID 128 (A): CA 48.172 48.172 51.674 -3.502 RESID 128 (A): CB 19.772 19.772 21.170 -1.398 RESID 128 (A): H 7.110 7.110 7.280 -0.170 RESID 129 (D): N 117.846 117.846 121.544 -3.698 RESID 129 (D): HA 4.442 4.442 4.864 -0.422 RESID 129 (D): CA 51.633 51.633 54.239 -2.606 RESID 129 (D): CB 38.505 38.505 41.276 -2.771 RESID 129 (D): H 7.508 7.508 8.444 -0.936 RESID 130 (I): N 128.118 128.118 120.766 7.352 RESID 130 (I): HA 3.750 3.750 3.975 -0.225 RESID 130 (I): CA 60.583 60.583 63.823 -3.240 RESID 130 (I): CB 35.763 35.763 37.817 -2.054 RESID 130 (I): H 8.168 8.168 8.444 -0.276 RESID 131 (D): N 116.572 116.572 119.427 -2.855 RESID 131 (D): HA 4.296 4.296 4.553 -0.257 RESID 131 (D): CA 51.122 51.122 53.855 -2.732 RESID 131 (D): CB 37.477 37.477 40.602 -3.125 RESID 131 (D): H 8.136 8.136 8.025 0.111 RESID 132 (G): N 108.411 108.411 109.136 -0.725 RESID 132 (G): CA 44.507 44.507 46.000 -1.493 RESID 132 (G): H 7.460 7.460 8.353 -0.893 RESID 133 (D): N 120.424 120.424 119.885 0.539 RESID 133 (D): HA 4.296 4.296 4.518 -0.222 RESID 133 (D): CA 50.853 50.853 53.937 -3.084 RESID 133 (D): H 8.177 8.177 8.166 0.011 RESID 134 (G): N 112.396 112.396 106.459 5.937 RESID 134 (G): CA 43.053 43.053 45.281 -2.228 RESID 134 (G): H 10.043 10.043 7.863 2.180 RESID 135 (Q): N 115.588 115.588 118.947 -3.359 RESID 135 (Q): HA 4.804 4.804 5.035 -0.231 RESID 135 (Q): CA 50.415 50.415 53.926 -3.511 RESID 135 (Q): CB 30.281 30.281 33.325 -3.043 RESID 135 (Q): H 7.866 7.866 7.550 0.316 RESID 136 (V): N 124.910 124.910 120.836 4.074 RESID 136 (V): HA 4.999 4.999 4.431 0.568 RESID 136 (V): CA 58.707 58.707 60.726 -2.019 RESID 136 (V): CB 31.080 31.080 33.088 -2.008 RESID 136 (V): H 8.856 8.856 8.293 0.563 RESID 137 (N): N 129.009 129.009 122.517 6.492 RESID 137 (N): HA 5.173 5.173 4.865 0.308 RESID 137 (N): CA 48.083 48.083 51.447 -3.364 RESID 137 (N): CB 35.634 35.634 39.868 -4.234 RESID 137 (N): H 9.390 9.390 8.393 0.997 RESID 138 (Y): N 118.471 118.471 118.581 -0.110 RESID 138 (Y): HA 4.478 4.478 3.958 0.520 RESID 138 (Y): CA 59.799 59.799 60.962 -1.163 RESID 138 (Y): CB 35.535 35.535 36.865 -1.330 RESID 138 (Y): H 8.075 8.075 8.138 -0.063 RESID 139 (E): N 118.535 118.535 120.179 -1.644 RESID 139 (E): HA 3.838 3.838 4.021 -0.183 RESID 139 (E): CA 57.532 57.532 59.625 -2.093 RESID 139 (E): CB 25.940 25.940 28.525 -2.585 RESID 139 (E): H 7.925 7.925 7.794 0.131 RESID 140 (E): N 119.583 119.583 118.797 0.786 RESID 140 (E): HA 3.849 3.849 4.141 -0.292 RESID 140 (E): CA 56.082 56.082 58.452 -2.370 RESID 140 (E): CB 26.511 26.511 29.055 -2.544 RESID 140 (E): H 8.664 8.664 8.175 0.489 RESID 141 (F): N 123.810 123.810 120.702 3.108 RESID 141 (F): HA 3.721 3.721 4.224 -0.503 RESID 141 (F): CA 59.092 59.092 61.534 -2.442 RESID 141 (F): CB 37.705 37.705 39.295 -1.590 RESID 141 (F): H 8.395 8.395 8.154 0.241 RESID 142 (V): N 118.551 118.551 118.283 0.268 RESID 142 (V): HA 3.092 3.092 3.690 -0.598 RESID 142 (V): CA 64.182 64.182 66.309 -2.127 RESID 142 (V): CB 28.796 28.796 31.996 -3.200 RESID 142 (V): H 8.484 8.484 7.984 0.500 RESID 143 (Q): N 119.672 119.672 118.088 1.584 RESID 143 (Q): HA 3.838 3.838 3.977 -0.139 RESID 143 (Q): CA 56.273 56.273 58.445 -2.172 RESID 143 (Q): CB 24.912 24.912 28.631 -3.719 RESID 143 (Q): H 7.803 7.803 7.466 0.337 RESID 144 (M): N 116.710 116.710 116.317 0.393 RESID 144 (M): HA 3.943 3.943 4.248 -0.305 RESID 144 (M): CA 55.387 55.387 56.719 -1.332 RESID 144 (M): CB 29.709 29.709 32.523 -2.814 RESID 144 (M): H 7.322 7.322 7.511 -0.189 RESID 145 (M): N 114.879 114.879 116.477 -1.598 RESID 145 (M): HA 4.062 4.062 4.425 -0.363 RESID 145 (M): CA 53.291 53.291 56.697 -3.405 RESID 145 (M): CB 29.253 29.253 32.788 -3.535 RESID 145 (M): H 7.467 7.467 7.551 -0.084 RESID 146 (T): N 108.698 108.698 113.371 -4.673 RESID 146 (T): HA 4.136 4.136 4.396 -0.260 RESID 146 (T): CA 59.201 59.201 61.895 -2.694 RESID 146 (T): CB 67.404 67.404 69.525 -2.121 RESID 146 (T): H 7.551 7.551 7.623 -0.072 RESID 147 (A): N 126.669 126.669 124.487 2.182 RESID 147 (A): HA 4.145 4.145 4.505 -0.360 RESID 147 (A): CA 50.073 50.073 51.553 -1.480 RESID 147 (A): CB 16.345 16.345 20.241 -3.896 RESID 147 (A): H 7.596 7.596 7.172 0.424 N HA C CA CB H RESID 3 (Q): 0.041 -0.340 ----- -2.497 ----- 0.251 RESID 4 (L): -1.680 -0.098 ----- -3.169 -2.273 -0.948 RESID 5 (T): -3.900 -0.162 ----- -3.533 -2.151 0.385 RESID 6 (E): 0.008 -0.341 ----- -1.489 -2.977 0.161 RESID 7 (E): 1.184 -0.313 ----- -1.661 -3.451 0.164 RESID 8 (Q): 0.686 -0.456 ----- -1.710 -2.630 -0.361 RESID 9 (I): 0.168 -0.025 ----- -1.397 ----- -0.310 RESID 10 (A): 1.451 -0.147 ----- -2.479 -3.323 -0.145 RESID 11 (E): -0.968 -0.264 ----- -1.891 -2.630 -0.138 RESID 12 (F): -3.288 0.343 ----- -2.925 -3.733 -0.181 RESID 13 (K): 3.838 -0.009 ----- -2.224 -5.974 0.943 RESID 14 (E): 2.453 -0.356 ----- -2.351 -3.568 0.097 RESID 15 (A): 1.447 -0.363 ----- -1.449 -3.021 0.063 RESID 16 (F): 0.056 -1.076 ----- -0.401 -2.925 0.361 RESID 17 (S): 0.780 -0.402 ----- -0.677 -2.366 0.193 RESID 18 (L): -0.684 -0.246 ----- -2.442 -4.096 -0.147 RESID 19 (F): -0.563 ----- ----- -1.940 ----- -0.485 RESID 20 (D): -2.660 -0.607 ----- -3.285 -3.788 -0.092 RESID 21 (K): 2.683 -0.370 ----- -1.878 -2.689 -0.528 RESID 22 (D): -5.578 -0.230 ----- -5.090 -4.903 -0.269 RESID 23 (G): 2.296 ----- ----- -1.332 ----- -1.304 RESID 24 (D): 0.243 -0.365 ----- -3.614 -4.667 0.055 RESID 25 (G): 1.622 ----- ----- -2.769 ----- 1.860 RESID 26 (T): -0.178 -0.495 ----- -3.822 -2.538 -0.450 RESID 27 (I): 1.963 0.077 ----- -1.777 -1.635 1.130 RESID 28 (T): -2.463 -0.431 ----- -4.213 -0.919 0.052 RESID 29 (T): -1.703 -0.368 ----- -2.309 -3.227 0.431 RESID 30 (K): 0.078 -0.272 ----- -2.579 -1.836 -0.910 RESID 31 (E): 0.678 -0.266 ----- -2.127 -2.513 -0.088 RESID 32 (L): -0.936 -0.221 ----- -2.247 -2.261 0.682 RESID 33 (G): 0.506 ----- ----- -1.533 ----- 0.950 RESID 34 (T): -1.524 -0.087 ----- -2.235 -2.680 0.211 RESID 35 (V): 0.648 -0.394 ----- -1.085 -2.866 -0.210 RESID 36 (M): -1.631 -0.403 ----- -1.361 -4.025 0.646 RESID 37 (R): -0.652 0.259 ----- -2.385 -3.666 0.543 RESID 38 (S): 4.005 ----- ----- ----- ----- 0.279 RESID 39 (L): -0.528 -0.215 ----- -3.773 -4.070 -0.184 RESID 40 (G): 1.108 ----- ----- -2.119 ----- 0.105 RESID 41 (Q): -1.471 -0.264 ----- -3.708 -4.446 0.188 RESID 42 (N): -7.242 0.017 ----- -3.178 -2.340 -0.106 RESID 44 (T): -1.326 -0.276 ----- -2.235 -2.882 0.666 RESID 45 (E): -0.874 -0.215 ----- -2.053 -3.856 -0.149 RESID 46 (A): -0.166 -0.362 ----- -2.165 -3.092 -0.067 RESID 47 (E): 0.744 -0.332 ----- -2.206 -2.487 -0.969 RESID 48 (L): 0.075 -0.158 ----- -2.455 -2.426 0.664 RESID 49 (Q): 1.115 -0.087 ----- -2.203 -1.927 0.097 RESID 50 (D): -1.531 -0.269 ----- -1.948 -3.705 0.180 RESID 51 (M): 2.928 -0.444 ----- -1.490 -3.341 0.407 RESID 52 (I): -3.432 -0.362 ----- -2.476 -3.826 0.011 RESID 53 (N): 2.524 -0.238 ----- -2.556 -3.251 0.259 RESID 54 (E): -1.193 -0.353 ----- -2.595 -3.950 -0.054 RESID 55 (V): 0.464 -0.174 ----- -3.716 -2.029 -0.410 RESID 56 (D): -3.047 -0.094 ----- -4.138 -3.657 -0.361 RESID 57 (A): 2.285 -0.092 ----- -2.642 ----- -0.676 RESID 58 (D): -3.523 -0.219 ----- -4.727 -4.896 -0.076 RESID 59 (G): 1.669 ----- ----- -1.030 ----- -0.874 RESID 60 (N): 0.162 -0.447 ----- -2.822 -5.826 -0.636 RESID 61 (G): 3.643 ----- ----- -2.560 ----- 1.489 RESID 62 (T): -2.601 -0.355 ----- -2.877 -2.035 -0.234 RESID 63 (I): -0.408 0.395 ----- -2.174 -4.058 0.140 RESID 64 (D): 2.933 0.034 ----- -3.691 -4.058 0.574 RESID 65 (F): 2.279 -0.862 ----- -0.415 ----- 0.610 RESID 67 (E): 3.729 -0.446 ----- -0.171 -2.235 -1.174 RESID 68 (F): 1.649 -0.533 ----- -3.546 -1.973 0.578 RESID 69 (L): 5.788 -0.405 ----- -1.868 -1.019 0.412 RESID 70 (T): -1.953 -0.213 ----- -2.246 -2.384 0.827 RESID 71 (M): -0.392 -0.271 ----- -2.948 -3.251 -0.256 RESID 72 (M): 0.876 -0.457 ----- -3.239 -4.247 0.135 RESID 73 (A): 0.120 -0.334 ----- -1.649 -3.280 0.541 RESID 74 (R): -2.483 -0.311 ----- -2.976 -5.341 -0.301 RESID 75 (K): 1.560 -0.495 ----- -2.050 -3.322 0.034 RESID 76 (M): -1.772 -0.290 ----- 0.077 -2.178 0.420 RESID 77 (K): -1.831 -0.183 ----- -3.553 -6.297 -0.318 RESID 78 (D): 2.465 -0.311 ----- -3.208 -2.732 0.361 RESID 79 (T): 3.771 0.088 ----- -2.625 -1.428 0.130 RESID 80 (D): 1.069 -0.512 ----- -3.137 -3.219 -0.359 RESID 81 (S): 1.528 -0.810 ----- -1.543 -2.158 -0.481 RESID 82 (E): -1.004 -0.240 ----- -1.889 -2.829 -0.356 RESID 83 (E): 1.094 -0.336 ----- -2.491 -2.430 0.144 RESID 84 (E): 0.017 ----- ----- -4.178 0.784 0.461 RESID 85 (I): -0.138 -0.163 ----- -4.692 -2.163 0.339 RESID 86 (R): 0.692 -0.050 ----- -2.360 -2.544 0.385 RESID 87 (E): -0.445 -0.328 ----- -2.498 -3.165 -0.005 RESID 88 (A): 0.383 -0.264 ----- -2.276 -4.011 0.992 RESID 89 (F): 0.195 -0.926 ----- -1.532 -3.307 -0.442 RESID 90 (R): -1.819 -0.440 ----- -2.766 -2.422 -0.036 RESID 91 (V): -0.142 -0.446 ----- -1.512 -3.551 0.029 RESID 92 (F): -4.939 -0.340 ----- -2.910 -0.145 -0.592 RESID 93 (D): -1.261 -0.173 ----- -2.626 -2.696 0.057 RESID 94 (K): 1.873 -0.495 ----- -2.713 -2.901 -0.373 RESID 95 (D): -2.385 -0.369 ----- -3.752 -4.817 -0.050 RESID 96 (G): 0.548 ----- ----- -1.768 ----- -0.030 RESID 97 (N): 0.108 -0.220 ----- -3.416 -2.510 -0.067 RESID 98 (G): 6.204 ----- ----- -3.917 ----- 2.033 RESID 99 (Y): -1.800 -0.183 ----- -3.240 -2.289 -0.143 RESID 100 (I): 4.240 0.242 ----- -2.510 -2.917 1.146 RESID 101 (S): 0.465 0.073 ----- -5.435 -0.446 0.208 RESID 102 (A): -4.212 -0.331 ----- -1.907 -3.607 0.221 RESID 103 (A): -1.535 -0.229 ----- -2.241 -3.117 -0.174 RESID 104 (E): 1.243 -0.303 ----- -2.320 -4.125 -0.186 RESID 105 (L): 0.983 -0.008 ----- -2.059 -3.063 0.713 RESID 106 (R): 0.336 -0.172 ----- -1.499 -2.543 1.216 RESID 107 (H): -0.470 -0.089 ----- -2.920 -2.820 0.276 RESID 108 (V): 0.292 -0.652 ----- -2.400 -2.915 -0.078 RESID 109 (M): -1.711 -0.293 ----- -3.812 -5.416 0.494 RESID 110 (T): 2.317 -0.633 ----- -1.218 -2.600 0.132 RESID 111 (N): 3.441 -0.289 ----- -2.176 -3.689 -0.135 RESID 112 (L): 2.341 -0.122 ----- -2.114 -2.849 0.401 RESID 113 (G): 1.064 ----- ----- -2.263 ----- 0.412 RESID 114 (E): 1.163 -0.287 ----- -3.262 -5.409 -0.002 RESID 115 (K): 0.093 -0.304 ----- -2.753 -3.145 -0.149 RESID 116 (L): 2.403 -0.308 ----- -1.458 -3.134 -0.143 RESID 117 (T): 1.655 ----- ----- -3.589 -1.382 0.334 RESID 118 (D): 0.086 -0.385 ----- -1.868 -4.142 -0.060 RESID 119 (E): 0.694 -0.077 ----- -1.846 -3.047 -0.270 RESID 120 (E): 2.469 -0.295 ----- -1.627 -2.329 0.197 RESID 121 (V): 1.377 -0.206 ----- -1.972 -3.065 0.381 RESID 122 (D): 0.339 -0.170 ----- -2.932 -3.386 0.166 RESID 123 (E): 1.188 -0.269 ----- -1.497 -3.438 0.422 RESID 124 (M): 2.187 -0.346 ----- -2.137 -4.052 0.232 RESID 125 (I): -2.238 -0.713 ----- -4.055 -3.934 0.299 RESID 126 (R): -0.558 -0.285 ----- -1.750 -2.421 0.419 RESID 127 (E): -1.866 -0.460 ----- -1.700 -2.888 -0.540 RESID 128 (A): -1.624 -0.099 ----- -3.502 -1.398 -0.170 RESID 129 (D): -3.698 -0.422 ----- -2.606 -2.771 -0.936 RESID 130 (I): 7.352 -0.225 ----- -3.240 -2.054 -0.276 RESID 131 (D): -2.855 -0.257 ----- -2.732 -3.125 0.111 RESID 132 (G): -0.725 ----- ----- -1.493 ----- -0.893 RESID 133 (D): 0.539 -0.222 ----- -3.084 ----- 0.011 RESID 134 (G): 5.937 ----- ----- -2.228 ----- 2.180 RESID 135 (Q): -3.359 -0.231 ----- -3.511 -3.043 0.316 RESID 136 (V): 4.074 0.568 ----- -2.019 -2.008 0.563 RESID 137 (N): 6.492 0.308 ----- -3.364 -4.234 0.997 RESID 138 (Y): -0.110 0.520 ----- -1.163 -1.330 -0.063 RESID 139 (E): -1.644 -0.183 ----- -2.093 -2.585 0.131 RESID 140 (E): 0.786 -0.292 ----- -2.370 -2.544 0.489 RESID 141 (F): 3.108 -0.503 ----- -2.442 -1.590 0.241 RESID 142 (V): 0.268 -0.598 ----- -2.127 -3.200 0.500 RESID 143 (Q): 1.584 -0.139 ----- -2.172 -3.719 0.337 RESID 144 (M): 0.393 -0.305 ----- -1.332 -2.814 -0.189 RESID 145 (M): -1.598 -0.363 ----- -3.405 -3.535 -0.084 RESID 146 (T): -4.673 -0.260 ----- -2.694 -2.121 -0.072 RESID 147 (A): 2.182 -0.360 ----- -1.480 -3.896 0.424 DATA CS_STAT_INFO N RMS: 2.373 ppm Count: 144 Average Difference: -0.241 +/- 2.369 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 151 Average Difference: 0.223 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.639 ppm Count: 143 Average Difference: 2.465 +/- 0.945 ppm DATA CS_STAT_INFO CB RMS: 3.232 ppm Count: 126 Average Difference: 3.037 +/- 1.110 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 144 Average Difference: -0.110 +/- 0.548 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.442 120.442 118.854 1.588 RESID 2 (D): HA 4.453 4.453 4.698 -0.245 RESID 2 (D): CA 51.929 51.929 54.347 -2.418 RESID 2 (D): CB 38.505 38.505 41.502 -2.997 RESID 2 (D): H 8.521 8.521 8.480 0.041 RESID 3 (Q): N 119.769 119.769 119.962 -0.193 RESID 3 (Q): HA 4.218 4.218 4.486 -0.268 RESID 3 (Q): CA 52.686 52.686 55.208 -2.522 RESID 3 (Q): H 8.199 8.199 7.929 0.270 RESID 4 (L): N 120.939 120.939 124.587 -3.648 RESID 4 (L): HA 4.483 4.483 4.596 -0.113 RESID 4 (L): CA 51.584 51.584 54.586 -3.002 RESID 4 (L): CB 40.561 40.561 42.852 -2.291 RESID 4 (L): H 7.510 7.510 8.475 -0.965 RESID 5 (T): N 112.777 112.777 117.603 -4.826 RESID 5 (T): HA 4.253 4.253 4.452 -0.199 RESID 5 (T): CA 57.873 57.873 61.644 -3.771 RESID 5 (T): CB 68.203 68.203 69.547 -1.344 RESID 5 (T): H 8.576 8.576 8.339 0.237 RESID 6 (E): N 120.254 120.254 119.704 0.550 RESID 6 (E): HA 3.794 3.794 4.118 -0.324 RESID 6 (E): CA 57.645 57.645 59.221 -1.576 RESID 6 (E): CB 26.286 26.286 29.393 -3.107 RESID 6 (E): H 8.874 8.874 8.657 0.217 RESID 7 (E): N 119.637 119.637 119.393 0.244 RESID 7 (E): HA 3.896 3.896 4.171 -0.275 RESID 7 (E): CA 57.176 57.176 59.021 -1.845 RESID 7 (E): CB 26.054 26.054 29.473 -3.418 RESID 7 (E): H 8.536 8.536 8.455 0.081 RESID 8 (Q): N 120.086 120.086 119.267 0.819 RESID 8 (Q): HA 3.838 3.838 4.258 -0.420 RESID 8 (Q): CA 56.411 56.411 58.249 -1.839 RESID 8 (Q): CB 26.625 26.625 29.215 -2.590 RESID 8 (Q): H 7.499 7.499 7.809 -0.310 RESID 9 (I): N 120.295 120.295 119.609 0.686 RESID 9 (I): HA 3.667 3.667 3.814 -0.147 RESID 9 (I): CA 64.046 64.046 64.755 -0.709 RESID 9 (I): H 8.405 8.405 8.806 -0.401 RESID 10 (A): N 121.503 121.503 121.274 0.229 RESID 10 (A): HA 3.911 3.911 4.130 -0.219 RESID 10 (A): CA 52.657 52.657 55.049 -2.392 RESID 10 (A): CB 14.975 14.975 18.194 -3.219 RESID 10 (A): H 7.949 7.949 7.580 0.369 RESID 11 (E): N 118.352 118.352 118.624 -0.272 RESID 11 (E): HA 3.838 3.838 4.165 -0.327 RESID 11 (E): CA 56.673 56.673 58.506 -1.833 RESID 11 (E): CB 26.968 26.968 29.536 -2.568 RESID 11 (E): H 7.700 7.700 8.031 -0.331 RESID 12 (F): N 117.277 117.277 121.217 -3.940 RESID 12 (F): HA 4.477 4.477 4.292 0.185 RESID 12 (F): CA 59.655 59.655 62.619 -2.964 RESID 12 (F): CB 35.535 35.535 39.433 -3.898 RESID 12 (F): H 8.211 8.211 7.774 0.437 RESID 13 (K): N 122.928 122.928 119.103 3.825 RESID 13 (K): HA 3.925 3.925 3.989 -0.064 RESID 13 (K): CA 57.154 57.154 59.577 -2.423 RESID 13 (K): CB 26.169 26.169 32.244 -6.075 RESID 13 (K): H 8.925 8.925 7.776 1.149 RESID 14 (E): N 119.706 119.706 117.656 2.050 RESID 14 (E): HA 3.858 3.858 4.197 -0.339 RESID 14 (E): CA 56.336 56.336 58.856 -2.520 RESID 14 (E): CB 26.283 26.283 29.884 -3.601 RESID 14 (E): H 7.824 7.824 7.771 0.053 RESID 15 (A): N 123.880 123.880 122.443 1.437 RESID 15 (A): HA 3.867 3.867 4.284 -0.417 RESID 15 (A): CA 52.835 52.835 54.370 -1.535 RESID 15 (A): CB 15.203 15.203 18.527 -3.324 RESID 15 (A): H 8.124 8.124 8.008 0.116 RESID 16 (F): N 118.972 118.972 118.792 0.180 RESID 16 (F): HA 3.132 3.132 4.154 -1.022 RESID 16 (F): CA 58.983 58.983 59.524 -0.541 RESID 16 (F): CB 36.449 36.449 39.486 -3.038 RESID 16 (F): H 8.446 8.446 8.291 0.155 RESID 17 (S): N 114.737 114.737 114.305 0.432 RESID 17 (S): HA 3.902 3.902 4.303 -0.401 RESID 17 (S): CA 58.999 58.999 60.955 -1.956 RESID 17 (S): CB 60.436 60.436 63.323 -2.887 RESID 17 (S): H 7.874 7.874 7.730 0.144 RESID 18 (L): N 120.225 120.225 121.166 -0.941 RESID 18 (L): HA 3.785 3.785 4.067 -0.282 RESID 18 (L): CA 54.729 54.729 57.485 -2.756 RESID 18 (L): CB 38.162 38.162 42.225 -4.063 RESID 18 (L): H 7.183 7.183 7.311 -0.128 RESID 19 (F): N 112.357 112.357 113.226 -0.869 RESID 19 (F): CA 56.424 56.424 58.594 -2.171 RESID 19 (F): H 6.977 6.977 7.463 -0.486 RESID 20 (D): N 117.274 117.274 120.102 -2.828 RESID 20 (D): HA 4.432 4.432 5.005 -0.573 RESID 20 (D): CA 49.512 49.512 52.814 -3.302 RESID 20 (D): CB 36.677 36.677 40.435 -3.758 RESID 20 (D): H 7.446 7.446 7.519 -0.073 RESID 21 (K): N 124.296 124.296 121.446 2.850 RESID 21 (K): HA 3.838 3.838 4.194 -0.356 RESID 21 (K): CA 55.679 55.679 57.612 -1.933 RESID 21 (K): CB 29.595 29.595 32.295 -2.700 RESID 21 (K): H 7.520 7.520 8.034 -0.514 RESID 22 (D): N 113.761 113.761 118.724 -4.963 RESID 22 (D): HA 4.434 4.434 4.698 -0.264 RESID 22 (D): CA 50.061 50.061 54.851 -4.790 RESID 22 (D): CB 36.563 36.563 41.363 -4.800 RESID 22 (D): H 7.819 7.819 8.180 -0.361 RESID 23 (G): N 108.838 108.838 107.092 1.746 RESID 23 (G): CA 44.305 44.305 45.698 -1.393 RESID 23 (G): H 7.497 7.497 8.298 -0.801 RESID 24 (D): N 120.790 120.790 120.458 0.332 RESID 24 (D): HA 4.350 4.350 4.710 -0.360 RESID 24 (D): CA 50.853 50.853 54.417 -3.564 RESID 24 (D): CB 37.363 37.363 41.953 -4.590 RESID 24 (D): H 8.312 8.312 8.293 0.019 RESID 25 (G): N 112.499 112.499 110.969 1.530 RESID 25 (G): CA 42.420 42.420 45.114 -2.694 RESID 25 (G): H 10.352 10.352 8.332 2.020 RESID 26 (T): N 111.781 111.781 112.393 -0.612 RESID 26 (T): HA 5.316 5.316 5.724 -0.408 RESID 26 (T): CA 56.878 56.878 60.719 -3.841 RESID 26 (T): CB 70.031 70.031 72.245 -2.214 RESID 26 (T): H 8.018 8.018 8.959 -0.941 RESID 27 (I): N 126.162 126.162 124.791 1.371 RESID 27 (I): HA 4.658 4.658 4.467 0.191 RESID 27 (I): CA 58.477 58.477 60.168 -1.691 RESID 27 (I): CB 37.572 37.572 38.872 -1.300 RESID 27 (I): H 9.769 9.769 8.617 1.152 RESID 28 (T): N 116.311 116.311 122.130 -5.819 RESID 28 (T): HA 4.669 4.669 5.092 -0.423 RESID 28 (T): CA 56.878 56.878 62.035 -5.157 RESID 28 (T): CB 69.688 69.688 69.715 -0.027 RESID 28 (T): H 8.302 8.302 8.161 0.141 RESID 29 (T): N 112.465 112.465 115.882 -3.417 RESID 29 (T): HA 3.633 3.633 3.980 -0.347 RESID 29 (T): CA 63.820 63.820 66.341 -2.522 RESID 29 (T): CB 65.160 65.160 68.520 -3.360 RESID 29 (T): H 9.078 9.078 8.696 0.382 RESID 30 (K): N 120.792 120.792 120.107 0.685 RESID 30 (K): HA 3.955 3.955 4.153 -0.198 RESID 30 (K): CA 56.569 56.569 58.925 -2.356 RESID 30 (K): CB 29.595 29.595 31.616 -2.021 RESID 30 (K): H 7.467 7.467 8.541 -1.074 RESID 31 (E): N 121.359 121.359 120.223 1.136 RESID 31 (E): HA 3.906 3.906 4.157 -0.251 RESID 31 (E): CA 56.677 56.677 58.692 -2.015 RESID 31 (E): CB 27.082 27.082 29.555 -2.473 RESID 31 (E): H 7.574 7.574 7.523 0.051 RESID 32 (L): N 120.087 120.087 121.000 -0.913 RESID 32 (L): HA 4.057 4.057 4.367 -0.310 RESID 32 (L): CA 55.572 55.572 57.657 -2.085 RESID 32 (L): CB 39.852 39.852 42.207 -2.355 RESID 32 (L): H 8.712 8.712 7.956 0.756 RESID 33 (G): N 105.634 105.634 104.614 1.020 RESID 33 (G): CA 45.637 45.637 47.275 -1.638 RESID 33 (G): H 8.696 8.696 7.839 0.857 RESID 34 (T): N 117.265 117.265 118.583 -1.318 RESID 34 (T): HA 3.810 3.810 3.977 -0.167 RESID 34 (T): CA 64.259 64.259 67.172 -2.913 RESID 34 (T): CB 66.033 66.033 68.571 -2.538 RESID 34 (T): H 7.785 7.785 7.576 0.209 RESID 35 (V): N 121.498 121.498 120.557 0.941 RESID 35 (V): HA 3.401 3.401 3.654 -0.253 RESID 35 (V): CA 64.308 64.308 65.490 -1.182 RESID 35 (V): CB 28.796 28.796 31.544 -2.748 RESID 35 (V): H 7.268 7.268 7.258 0.010 RESID 36 (M): N 117.302 117.302 118.184 -0.882 RESID 36 (M): HA 3.842 3.842 4.273 -0.431 RESID 36 (M): CA 56.606 56.606 57.464 -0.858 RESID 36 (M): CB 28.453 28.453 31.673 -3.220 RESID 36 (M): H 8.487 8.487 7.523 0.964 RESID 37 (R): N 118.262 118.262 118.279 -0.017 RESID 37 (R): HA 4.657 4.657 4.396 0.261 RESID 37 (R): CA 56.480 56.480 58.734 -2.254 RESID 37 (R): CB 26.740 26.740 30.125 -3.385 RESID 37 (R): H 8.330 8.330 8.338 -0.008 RESID 38 (S): N 117.873 117.873 113.445 4.428 RESID 38 (S): H 7.815 7.815 7.501 0.314 RESID 39 (L): N 117.970 117.970 119.184 -1.214 RESID 39 (L): HA 4.072 4.072 4.407 -0.335 RESID 39 (L): CA 51.438 51.438 55.037 -3.599 RESID 39 (L): CB 38.162 38.162 43.047 -4.885 RESID 39 (L): H 7.326 7.326 7.246 0.080 RESID 40 (G): N 106.755 106.755 106.089 0.666 RESID 40 (G): CA 42.664 42.664 44.865 -2.201 RESID 40 (G): H 7.636 7.636 7.642 -0.006 RESID 41 (Q): N 118.316 118.316 119.792 -1.476 RESID 41 (Q): HA 4.285 4.285 4.557 -0.272 RESID 41 (Q): CA 50.853 50.853 54.641 -3.788 RESID 41 (Q): CB 27.311 27.311 31.812 -4.501 RESID 41 (Q): H 7.827 7.827 8.328 -0.501 RESID 42 (N): N 115.866 115.866 121.076 -5.210 RESID 42 (N): HA 5.013 5.013 5.031 -0.018 RESID 42 (N): CA 48.562 48.562 50.508 -1.946 RESID 42 (N): CB 36.318 36.318 39.259 -2.941 RESID 42 (N): H 8.557 8.557 8.618 -0.061 RESID 44 (T): N 113.035 113.035 110.234 2.801 RESID 44 (T): HA 4.296 4.296 4.543 -0.247 RESID 44 (T): CA 57.922 57.922 59.519 -1.597 RESID 44 (T): CB 68.317 68.317 71.351 -3.034 RESID 44 (T): H 8.694 8.694 7.918 0.776 RESID 45 (E): N 120.283 120.283 120.447 -0.164 RESID 45 (E): HA 3.896 3.896 4.009 -0.113 RESID 45 (E): CA 57.356 57.356 59.613 -2.257 RESID 45 (E): CB 25.716 25.716 29.179 -3.463 RESID 45 (E): H 8.687 8.687 8.920 -0.233 RESID 46 (A): N 120.685 120.685 120.801 -0.116 RESID 46 (A): HA 3.870 3.870 4.229 -0.359 RESID 46 (A): CA 52.316 52.316 54.572 -2.256 RESID 46 (A): CB 15.089 15.089 18.061 -2.972 RESID 46 (A): H 8.153 8.153 8.295 -0.142 RESID 47 (E): N 118.546 118.546 118.503 0.043 RESID 47 (E): HA 3.859 3.859 4.155 -0.296 RESID 47 (E): CA 56.508 56.508 58.627 -2.119 RESID 47 (E): CB 26.740 26.740 29.403 -2.663 RESID 47 (E): H 7.554 7.554 7.603 -0.049 RESID 48 (L): N 120.085 120.085 120.924 -0.839 RESID 48 (L): HA 3.940 3.940 4.131 -0.191 RESID 48 (L): CA 55.368 55.368 58.339 -2.971 RESID 48 (L): CB 39.419 39.419 42.141 -2.722 RESID 48 (L): H 8.247 8.247 7.657 0.590 RESID 49 (Q): N 118.119 118.119 116.908 1.211 RESID 49 (Q): HA 3.913 3.913 4.011 -0.098 RESID 49 (Q): CA 56.703 56.703 58.753 -2.050 RESID 49 (Q): CB 26.397 26.397 28.423 -2.026 RESID 49 (Q): H 7.891 7.891 7.703 0.188 RESID 50 (D): N 119.263 119.263 120.852 -1.589 RESID 50 (D): HA 4.179 4.179 4.461 -0.282 RESID 50 (D): CA 54.876 54.876 56.905 -2.029 RESID 50 (D): CB 37.248 37.248 40.990 -3.742 RESID 50 (D): H 7.803 7.803 7.649 0.154 RESID 51 (M): N 120.178 120.178 117.241 2.937 RESID 51 (M): HA 3.966 3.966 4.223 -0.257 RESID 51 (M): CA 57.074 57.074 58.562 -1.488 RESID 51 (M): CB 29.975 29.975 33.276 -3.301 RESID 51 (M): H 7.831 7.831 7.428 0.403 RESID 52 (I): N 116.856 116.856 120.469 -3.613 RESID 52 (I): HA 3.348 3.348 3.783 -0.435 RESID 52 (I): CA 61.675 61.675 63.790 -2.115 RESID 52 (I): CB 33.822 33.822 37.674 -3.852 RESID 52 (I): H 7.703 7.703 7.576 0.127 RESID 53 (N): N 117.417 117.417 115.368 2.049 RESID 53 (N): HA 4.253 4.253 4.503 -0.250 RESID 53 (N): CA 53.041 53.041 55.691 -2.651 RESID 53 (N): CB 35.078 35.078 38.374 -3.296 RESID 53 (N): H 8.187 8.187 7.978 0.209 RESID 54 (E): N 116.996 116.996 118.506 -1.510 RESID 54 (E): HA 3.859 3.859 4.197 -0.338 RESID 54 (E): CA 55.874 55.874 58.169 -2.295 RESID 54 (E): CB 26.397 26.397 30.169 -3.772 RESID 54 (E): H 7.391 7.391 7.742 -0.351 RESID 55 (V): N 114.596 114.596 116.690 -2.094 RESID 55 (V): HA 3.987 3.987 4.141 -0.154 RESID 55 (V): CA 58.945 58.945 62.880 -3.935 RESID 55 (V): CB 30.738 30.738 33.228 -2.490 RESID 55 (V): H 7.151 7.151 7.560 -0.409 RESID 56 (D): N 119.670 119.670 122.402 -2.732 RESID 56 (D): HA 4.317 4.317 4.405 -0.088 RESID 56 (D): CA 51.356 51.356 55.510 -4.154 RESID 56 (D): CB 37.591 37.591 41.215 -3.624 RESID 56 (D): H 7.913 7.913 8.263 -0.350 RESID 57 (A): N 131.491 131.491 128.954 2.537 RESID 57 (A): HA 4.101 4.101 4.152 -0.051 RESID 57 (A): CA 51.183 51.183 53.689 -2.506 RESID 57 (A): H 8.126 8.126 8.722 -0.596 RESID 58 (D): N 114.255 114.255 117.889 -3.634 RESID 58 (D): HA 4.434 4.434 4.644 -0.210 RESID 58 (D): CA 49.960 49.960 54.687 -4.726 RESID 58 (D): CB 36.563 36.563 41.421 -4.858 RESID 58 (D): H 8.130 8.130 8.270 -0.140 RESID 59 (G): N 108.987 108.987 107.225 1.762 RESID 59 (G): CA 44.296 44.296 45.342 -1.046 RESID 59 (G): H 7.504 7.504 8.552 -1.048 RESID 60 (N): N 118.770 118.770 119.087 -0.317 RESID 60 (N): HA 4.429 4.429 4.752 -0.323 RESID 60 (N): CA 49.859 49.859 52.140 -2.281 RESID 60 (N): CB 34.507 34.507 40.412 -5.905 RESID 60 (N): H 8.095 8.095 8.566 -0.471 RESID 61 (G): N 112.773 112.773 108.886 3.887 RESID 61 (G): CA 42.712 42.712 45.341 -2.629 RESID 61 (G): H 10.280 10.280 8.967 1.313 RESID 62 (T): N 108.117 108.117 111.088 -2.971 RESID 62 (T): HA 4.672 4.672 4.999 -0.327 RESID 62 (T): CA 56.878 56.878 60.160 -3.282 RESID 62 (T): CB 69.688 69.688 71.609 -1.921 RESID 62 (T): H 7.475 7.475 7.711 -0.236 RESID 63 (I): N 122.642 122.642 122.649 -0.007 RESID 63 (I): HA 4.796 4.796 4.401 0.395 RESID 63 (I): CA 57.812 57.812 60.007 -2.195 RESID 63 (I): CB 37.363 37.363 41.190 -3.827 RESID 63 (I): H 8.449 8.449 8.214 0.235 RESID 64 (D): N 128.633 128.633 126.044 2.589 RESID 64 (D): HA 5.316 5.316 5.306 0.010 RESID 64 (D): CA 49.280 49.280 52.996 -3.716 RESID 64 (D): CB 39.761 39.761 43.758 -3.997 RESID 64 (D): H 9.011 9.011 8.475 0.536 RESID 65 (F): N 118.892 118.892 116.712 2.180 RESID 65 (F): HA 3.767 3.767 4.303 -0.536 RESID 65 (F): CA 60.213 60.213 60.672 -0.459 RESID 65 (F): H 8.766 8.766 8.187 0.579 RESID 67 (E): N 118.675 118.675 115.975 2.700 RESID 67 (E): HA 3.837 3.837 4.297 -0.460 RESID 67 (E): CA 56.605 56.605 57.293 -0.688 RESID 67 (E): CB 26.397 26.397 28.485 -2.088 RESID 67 (E): H 7.487 7.487 8.770 -1.283 RESID 68 (F): N 123.182 123.182 121.178 2.004 RESID 68 (F): HA 3.668 3.668 4.398 -0.730 RESID 68 (F): CA 58.429 58.429 61.378 -2.949 RESID 68 (F): CB 37.591 37.591 39.680 -2.089 RESID 68 (F): H 8.066 8.066 7.485 0.581 RESID 69 (L): N 119.530 119.530 118.018 1.512 RESID 69 (L): HA 3.955 3.955 4.103 -0.148 RESID 69 (L): CA 54.774 54.774 57.009 -2.235 RESID 69 (L): CB 39.419 39.419 41.239 -1.820 RESID 69 (L): H 8.672 8.672 7.867 0.805 RESID 70 (T): N 113.765 113.765 115.044 -1.279 RESID 70 (T): HA 3.806 3.806 3.989 -0.183 RESID 70 (T): CA 63.861 63.861 66.813 -2.952 RESID 70 (T): CB 66.147 66.147 68.520 -2.373 RESID 70 (T): H 7.909 7.909 7.784 0.125 RESID 71 (M): N 119.518 119.518 120.871 -1.353 RESID 71 (M): HA 3.881 3.881 4.181 -0.300 RESID 71 (M): CA 56.106 56.106 58.672 -2.566 RESID 71 (M): CB 29.595 29.595 32.448 -2.853 RESID 71 (M): H 7.120 7.120 7.453 -0.333 RESID 72 (M): N 116.280 116.280 118.834 -2.554 RESID 72 (M): HA 3.817 3.817 4.119 -0.302 RESID 72 (M): CA 55.111 55.111 58.834 -3.723 RESID 72 (M): CB 27.892 27.892 33.045 -5.153 RESID 72 (M): H 7.737 7.737 7.607 0.130 RESID 73 (A): N 119.984 119.984 119.187 0.797 RESID 73 (A): HA 3.838 3.838 4.163 -0.325 RESID 73 (A): CA 51.812 51.812 54.044 -2.232 RESID 73 (A): CB 15.203 15.203 18.390 -3.187 RESID 73 (A): H 8.322 8.322 7.666 0.656 RESID 74 (R): N 116.354 116.354 119.363 -3.009 RESID 74 (R): HA 3.838 3.838 4.174 -0.336 RESID 74 (R): CA 55.957 55.957 58.575 -2.619 RESID 74 (R): CB 25.255 25.255 30.520 -5.265 RESID 74 (R): H 7.264 7.264 7.634 -0.370 RESID 75 (K): N 120.084 120.084 119.085 0.999 RESID 75 (K): HA 3.948 3.948 4.455 -0.507 RESID 75 (K): CA 54.859 54.859 57.143 -2.284 RESID 75 (K): CB 28.681 28.681 31.992 -3.311 RESID 75 (K): H 7.756 7.756 7.513 0.243 RESID 76 (M): N 117.139 117.139 118.025 -0.886 RESID 76 (M): HA 4.168 4.168 4.403 -0.235 RESID 76 (M): CA 54.704 54.704 55.831 -1.127 RESID 76 (M): CB 30.052 30.052 32.273 -2.220 RESID 76 (M): H 7.985 7.985 7.672 0.313 RESID 77 (K): N 116.614 116.614 117.378 -0.764 RESID 77 (K): HA 4.221 4.221 4.403 -0.182 RESID 77 (K): CA 53.184 53.184 56.417 -3.233 RESID 77 (K): CB 26.283 26.283 32.753 -6.470 RESID 77 (K): H 7.275 7.275 7.506 -0.231 RESID 78 (D): N 123.187 123.187 119.962 3.225 RESID 78 (D): HA 4.451 4.451 4.701 -0.250 RESID 78 (D): CA 51.732 51.732 55.412 -3.680 RESID 78 (D): CB 38.391 38.391 41.644 -3.253 RESID 78 (D): H 8.181 8.181 7.781 0.400 RESID 79 (T): N 114.325 114.325 110.373 3.952 RESID 79 (T): HA 4.034 4.034 3.931 0.103 RESID 79 (T): CA 61.322 61.322 64.511 -3.189 RESID 79 (T): CB 66.147 66.147 66.634 -0.487 RESID 79 (T): H 8.377 8.377 8.448 -0.071 RESID 80 (D): N 120.844 120.844 119.850 0.994 RESID 80 (D): HA 4.305 4.305 4.861 -0.556 RESID 80 (D): CA 51.672 51.672 54.709 -3.037 RESID 80 (D): CB 37.591 37.591 40.809 -3.218 RESID 80 (D): H 8.223 8.223 8.486 -0.263 RESID 81 (S): N 115.729 115.729 114.432 1.297 RESID 81 (S): HA 3.911 3.911 4.759 -0.848 RESID 81 (S): CA 57.939 57.939 60.032 -2.093 RESID 81 (S): CB 60.664 60.664 62.851 -2.187 RESID 81 (S): H 7.785 7.785 8.224 -0.439 RESID 82 (E): N 121.960 121.960 122.533 -0.573 RESID 82 (E): HA 3.896 3.896 4.193 -0.297 RESID 82 (E): CA 56.829 56.829 58.668 -1.839 RESID 82 (E): CB 26.625 26.625 29.584 -2.959 RESID 82 (E): H 8.208 8.208 8.381 -0.173 RESID 83 (E): N 118.040 118.040 116.680 1.360 RESID 83 (E): HA 3.838 3.838 4.205 -0.367 RESID 83 (E): CA 55.945 55.945 58.315 -2.370 RESID 83 (E): CB 26.832 26.832 29.277 -2.445 RESID 83 (E): H 7.898 7.898 7.697 0.201 RESID 84 (E): N 118.825 118.825 118.547 0.278 RESID 84 (E): CA 54.758 54.758 58.433 -3.675 RESID 84 (E): CB 30.852 30.852 29.988 0.864 RESID 84 (E): H 8.154 8.154 7.561 0.593 RESID 85 (I): N 119.310 119.310 120.067 -0.757 RESID 85 (I): HA 3.767 3.767 3.812 -0.045 RESID 85 (I): CA 59.858 59.858 64.457 -4.599 RESID 85 (I): CB 35.649 35.649 37.656 -2.007 RESID 85 (I): H 7.793 7.793 7.558 0.235 RESID 86 (R): N 120.640 120.640 119.888 0.752 RESID 86 (R): HA 3.925 3.925 4.141 -0.216 RESID 86 (R): CA 57.265 57.265 60.098 -2.833 RESID 86 (R): CB 26.854 26.854 30.086 -3.232 RESID 86 (R): H 8.177 8.177 7.821 0.356 RESID 87 (E): N 119.448 119.448 118.527 0.921 RESID 87 (E): HA 3.852 3.852 4.188 -0.336 RESID 87 (E): CA 56.643 56.643 58.992 -2.349 RESID 87 (E): CB 26.054 26.054 29.422 -3.368 RESID 87 (E): H 7.828 7.828 7.536 0.292 RESID 88 (A): N 122.592 122.592 122.371 0.221 RESID 88 (A): HA 4.028 4.028 4.338 -0.310 RESID 88 (A): CA 52.596 52.596 54.770 -2.174 RESID 88 (A): CB 14.632 14.632 18.687 -4.055 RESID 88 (A): H 8.283 8.283 7.468 0.815 RESID 89 (F): N 119.245 119.245 119.091 0.154 RESID 89 (F): HA 3.114 3.114 4.015 -0.901 RESID 89 (F): CA 59.545 59.545 61.473 -1.928 RESID 89 (F): CB 36.335 36.335 39.539 -3.204 RESID 89 (F): H 8.423 8.423 8.135 0.288 RESID 90 (R): N 117.455 117.455 118.597 -1.142 RESID 90 (R): HA 3.849 3.849 4.383 -0.534 RESID 90 (R): CA 56.313 56.313 58.422 -2.109 RESID 90 (R): CB 27.197 27.197 28.885 -1.688 RESID 90 (R): H 7.840 7.840 7.781 0.059 RESID 91 (V): N 118.698 118.698 118.750 -0.052 RESID 91 (V): HA 3.252 3.252 3.819 -0.567 RESID 91 (V): CA 63.333 63.333 65.409 -2.076 RESID 91 (V): CB 28.110 28.110 31.605 -3.495 RESID 91 (V): H 7.262 7.262 7.375 -0.113 RESID 92 (F): N 112.495 112.495 117.346 -4.851 RESID 92 (F): HA 3.934 3.934 4.293 -0.359 RESID 92 (F): CA 57.181 57.181 60.561 -3.380 RESID 92 (F): CB 39.419 39.419 39.835 -0.416 RESID 92 (F): H 6.693 6.693 7.452 -0.759 RESID 93 (D): N 117.214 117.214 118.454 -1.240 RESID 93 (D): HA 4.434 4.434 4.703 -0.269 RESID 93 (D): CA 49.781 49.781 52.356 -2.575 RESID 93 (D): CB 36.449 36.449 39.315 -2.866 RESID 93 (D): H 7.954 7.954 8.130 -0.176 RESID 94 (K): N 125.565 125.565 124.112 1.453 RESID 94 (K): HA 3.779 3.779 4.290 -0.511 RESID 94 (K): CA 55.679 55.679 58.422 -2.743 RESID 94 (K): CB 29.595 29.595 32.473 -2.878 RESID 94 (K): H 7.671 7.671 8.054 -0.383 RESID 95 (D): N 114.041 114.041 116.592 -2.551 RESID 95 (D): HA 4.408 4.408 4.760 -0.352 RESID 95 (D): CA 50.213 50.213 54.064 -3.851 RESID 95 (D): CB 36.563 36.563 41.266 -4.703 RESID 95 (D): H 7.944 7.944 7.952 -0.008 RESID 96 (G): N 108.849 108.849 108.292 0.557 RESID 96 (G): CA 44.199 44.199 46.054 -1.855 RESID 96 (G): H 7.529 7.529 7.466 0.063 RESID 97 (N): N 119.410 119.410 118.340 1.070 RESID 97 (N): HA 4.424 4.424 4.587 -0.163 RESID 97 (N): CA 49.683 49.683 53.592 -3.909 RESID 97 (N): CB 36.563 36.563 38.635 -2.072 RESID 97 (N): H 8.234 8.234 8.363 -0.129 RESID 98 (G): N 112.073 112.073 107.132 4.941 RESID 98 (G): CA 42.176 42.176 46.070 -3.894 RESID 98 (G): H 10.298 10.298 8.272 2.026 RESID 99 (Y): N 116.011 116.011 117.560 -1.549 RESID 99 (Y): HA 4.818 4.818 5.021 -0.203 RESID 99 (Y): CA 53.681 53.681 56.895 -3.214 RESID 99 (Y): CB 39.875 39.875 42.583 -2.708 RESID 99 (Y): H 7.497 7.497 7.574 -0.077 RESID 100 (I): N 126.793 126.793 122.319 4.474 RESID 100 (I): HA 4.423 4.423 4.215 0.208 RESID 100 (I): CA 58.629 58.629 60.678 -2.049 RESID 100 (I): CB 35.748 35.748 38.343 -2.595 RESID 100 (I): H 9.833 9.833 8.320 1.513 RESID 101 (S): N 123.825 123.825 122.942 0.883 RESID 101 (S): HA 4.657 4.657 4.894 -0.237 RESID 101 (S): CA 53.060 53.060 56.758 -3.698 RESID 101 (S): CB 64.091 64.091 64.970 -0.879 RESID 101 (S): H 8.870 8.870 8.367 0.503 RESID 102 (A): N 122.909 122.909 127.621 -4.712 RESID 102 (A): HA 3.764 3.764 4.096 -0.332 RESID 102 (A): CA 53.050 53.050 54.890 -1.840 RESID 102 (A): CB 14.975 14.975 18.651 -3.676 RESID 102 (A): H 9.209 9.209 8.878 0.331 RESID 103 (A): N 118.692 118.692 120.435 -1.743 RESID 103 (A): HA 3.874 3.874 3.991 -0.117 RESID 103 (A): CA 52.485 52.485 55.021 -2.536 RESID 103 (A): CB 15.203 15.203 18.326 -3.123 RESID 103 (A): H 8.146 8.146 7.799 0.347 RESID 104 (E): N 120.098 120.098 118.509 1.589 RESID 104 (E): HA 3.863 3.863 4.185 -0.322 RESID 104 (E): CA 56.575 56.575 58.621 -2.046 RESID 104 (E): CB 25.369 25.369 29.463 -4.094 RESID 104 (E): H 7.832 7.832 8.141 -0.309 RESID 105 (L): N 121.466 121.466 120.801 0.665 RESID 105 (L): HA 4.116 4.116 4.033 0.083 RESID 105 (L): CA 55.696 55.696 57.894 -2.198 RESID 105 (L): CB 38.962 38.962 41.966 -3.004 RESID 105 (L): H 8.300 8.300 7.490 0.810 RESID 106 (R): N 118.978 118.978 118.367 0.611 RESID 106 (R): HA 3.852 3.852 3.918 -0.066 RESID 106 (R): CA 57.434 57.434 59.842 -2.408 RESID 106 (R): CB 27.084 27.084 29.920 -2.836 RESID 106 (R): H 8.882 8.882 7.755 1.127 RESID 107 (H): N 118.543 118.543 118.782 -0.239 RESID 107 (H): HA 4.200 4.200 4.291 -0.091 RESID 107 (H): CA 56.825 56.825 59.975 -3.150 RESID 107 (H): CB 26.740 26.740 29.689 -2.949 RESID 107 (H): H 7.991 7.991 7.827 0.164 RESID 108 (V): N 118.687 118.687 117.529 1.158 RESID 108 (V): HA 3.092 3.092 3.726 -0.634 RESID 108 (V): CA 64.210 64.210 66.507 -2.297 RESID 108 (V): CB 28.910 28.910 31.676 -2.766 RESID 108 (V): H 7.425 7.425 7.472 -0.047 RESID 109 (M): N 115.725 115.725 118.075 -2.350 RESID 109 (M): HA 3.944 3.944 4.309 -0.365 RESID 109 (M): CA 55.212 55.212 57.555 -2.343 RESID 109 (M): CB 27.425 27.425 31.820 -4.394 RESID 109 (M): H 7.972 7.972 7.753 0.219 RESID 110 (T): N 116.999 116.999 115.075 1.924 RESID 110 (T): HA 3.852 3.852 4.450 -0.598 RESID 110 (T): CA 63.918 63.918 65.292 -1.374 RESID 110 (T): CB 65.844 65.844 68.418 -2.574 RESID 110 (T): H 8.691 8.691 8.620 0.071 RESID 111 (N): N 123.893 123.893 120.271 3.622 RESID 111 (N): HA 4.241 4.241 4.535 -0.294 RESID 111 (N): CA 52.949 52.949 55.334 -2.385 RESID 111 (N): CB 34.964 34.964 38.556 -3.592 RESID 111 (N): H 7.911 7.911 7.999 -0.088 RESID 112 (L): N 119.244 119.244 117.802 1.442 RESID 112 (L): HA 4.072 4.072 4.230 -0.158 RESID 112 (L): CA 52.901 52.901 54.664 -1.763 RESID 112 (L): CB 39.533 39.533 42.572 -3.039 RESID 112 (L): H 7.618 7.618 7.340 0.278 RESID 113 (G): N 107.263 107.263 106.338 0.925 RESID 113 (G): CA 42.437 42.437 44.870 -2.433 RESID 113 (G): H 7.743 7.743 7.294 0.449 RESID 114 (E): N 120.073 120.073 119.088 0.985 RESID 114 (E): HA 4.290 4.290 4.653 -0.363 RESID 114 (E): CA 51.526 51.526 54.898 -3.372 RESID 114 (E): CB 27.539 27.539 33.223 -5.684 RESID 114 (E): H 7.857 7.857 7.752 0.105 RESID 115 (K): N 124.142 124.142 123.478 0.664 RESID 115 (K): HA 4.220 4.220 4.509 -0.289 RESID 115 (K): CA 52.894 52.894 55.444 -2.550 RESID 115 (K): CB 29.481 29.481 33.361 -3.880 RESID 115 (K): H 8.377 8.377 8.582 -0.205 RESID 116 (L): N 125.240 125.240 124.148 1.092 RESID 116 (L): HA 4.472 4.472 4.653 -0.181 RESID 116 (L): CA 51.438 51.438 53.575 -2.138 RESID 116 (L): CB 40.675 40.675 44.146 -3.471 RESID 116 (L): H 8.002 8.002 8.431 -0.429 RESID 117 (T): N 113.520 113.520 112.404 1.116 RESID 117 (T): CA 57.922 57.922 60.774 -2.852 RESID 117 (T): CB 68.352 68.352 70.147 -1.794 RESID 117 (T): H 8.927 8.927 8.605 0.322 RESID 118 (D): N 120.859 120.859 121.629 -0.770 RESID 118 (D): HA 4.043 4.043 4.445 -0.402 RESID 118 (D): CA 55.165 55.165 57.294 -2.129 RESID 118 (D): CB 36.774 36.774 40.846 -4.072 RESID 118 (D): H 8.754 8.754 8.743 0.011 RESID 119 (E): N 119.112 119.112 118.466 0.646 RESID 119 (E): HA 3.927 3.927 4.070 -0.143 RESID 119 (E): CA 57.190 57.190 58.996 -1.806 RESID 119 (E): CB 26.283 26.283 29.476 -3.193 RESID 119 (E): H 8.507 8.507 8.774 -0.267 RESID 120 (E): N 120.059 120.059 118.584 1.475 RESID 120 (E): HA 3.858 3.858 4.139 -0.281 RESID 120 (E): CA 56.459 56.459 58.385 -1.926 RESID 120 (E): CB 27.517 27.517 29.780 -2.264 RESID 120 (E): H 7.809 7.809 7.877 -0.068 RESID 121 (V): N 120.512 120.512 119.133 1.379 RESID 121 (V): HA 3.472 3.472 3.725 -0.253 RESID 121 (V): CA 64.082 64.082 66.398 -2.316 RESID 121 (V): CB 28.567 28.567 31.782 -3.215 RESID 121 (V): H 7.898 7.898 7.344 0.554 RESID 122 (D): N 119.857 119.857 120.238 -0.381 RESID 122 (D): HA 4.168 4.168 4.313 -0.145 RESID 122 (D): CA 54.906 54.906 58.016 -3.110 RESID 122 (D): CB 37.477 37.477 40.759 -3.282 RESID 122 (D): H 7.897 7.897 7.797 0.100 RESID 123 (E): N 119.630 119.630 118.179 1.451 RESID 123 (E): HA 3.838 3.838 4.081 -0.243 RESID 123 (E): CA 57.077 57.077 58.816 -1.739 RESID 123 (E): CB 26.169 26.169 29.477 -3.308 RESID 123 (E): H 7.963 7.963 7.597 0.366 RESID 124 (M): N 119.144 119.144 116.719 2.425 RESID 124 (M): HA 3.859 3.859 4.263 -0.404 RESID 124 (M): CA 56.508 56.508 57.509 -1.001 RESID 124 (M): CB 29.253 29.253 32.787 -3.534 RESID 124 (M): H 7.631 7.631 7.664 -0.033 RESID 125 (I): N 117.557 117.557 120.021 -2.464 RESID 125 (I): HA 3.284 3.284 3.836 -0.552 RESID 125 (I): CA 61.139 61.139 63.841 -2.702 RESID 125 (I): CB 34.050 34.050 37.660 -3.610 RESID 125 (I): H 7.669 7.669 7.420 0.249 RESID 126 (R): N 118.414 118.414 119.828 -1.414 RESID 126 (R): HA 3.858 3.858 4.170 -0.312 RESID 126 (R): CA 56.802 56.802 58.751 -1.949 RESID 126 (R): CB 27.425 27.425 29.721 -2.296 RESID 126 (R): H 7.952 7.952 7.504 0.448 RESID 127 (E): N 116.143 116.143 117.708 -1.565 RESID 127 (E): HA 3.858 3.858 4.317 -0.459 RESID 127 (E): CA 56.215 56.215 58.232 -2.017 RESID 127 (E): CB 27.197 27.197 30.037 -2.840 RESID 127 (E): H 7.294 7.294 8.108 -0.814 RESID 128 (A): N 116.994 116.994 119.690 -2.696 RESID 128 (A): HA 4.453 4.453 4.517 -0.064 RESID 128 (A): CA 48.172 48.172 51.932 -3.760 RESID 128 (A): CB 19.772 19.772 20.721 -0.949 RESID 128 (A): H 7.110 7.110 7.187 -0.077 RESID 129 (D): N 117.846 117.846 121.429 -3.583 RESID 129 (D): HA 4.442 4.442 5.130 -0.688 RESID 129 (D): CA 51.633 51.633 54.496 -2.863 RESID 129 (D): CB 38.505 38.505 40.966 -2.461 RESID 129 (D): H 7.508 7.508 8.593 -1.085 RESID 130 (I): N 128.118 128.118 121.096 7.022 RESID 130 (I): HA 3.750 3.750 4.037 -0.287 RESID 130 (I): CA 60.583 60.583 63.694 -3.111 RESID 130 (I): CB 35.763 35.763 38.030 -2.267 RESID 130 (I): H 8.168 8.168 8.457 -0.289 RESID 131 (D): N 116.572 116.572 119.236 -2.664 RESID 131 (D): HA 4.296 4.296 4.586 -0.290 RESID 131 (D): CA 51.122 51.122 53.789 -2.667 RESID 131 (D): CB 37.477 37.477 40.884 -3.407 RESID 131 (D): H 8.136 8.136 8.300 -0.164 RESID 132 (G): N 108.411 108.411 109.071 -0.660 RESID 132 (G): CA 44.507 44.507 46.007 -1.500 RESID 132 (G): H 7.460 7.460 8.352 -0.892 RESID 133 (D): N 120.424 120.424 120.250 0.174 RESID 133 (D): HA 4.296 4.296 4.564 -0.268 RESID 133 (D): CA 50.853 50.853 53.725 -2.872 RESID 133 (D): H 8.177 8.177 8.184 -0.007 RESID 134 (G): N 112.396 112.396 107.288 5.108 RESID 134 (G): CA 43.053 43.053 45.222 -2.169 RESID 134 (G): H 10.043 10.043 7.805 2.238 RESID 135 (Q): N 115.588 115.588 118.409 -2.821 RESID 135 (Q): HA 4.804 4.804 5.257 -0.453 RESID 135 (Q): CA 50.415 50.415 54.058 -3.643 RESID 135 (Q): CB 30.281 30.281 33.792 -3.511 RESID 135 (Q): H 7.866 7.866 8.011 -0.145 RESID 136 (V): N 124.910 124.910 122.316 2.594 RESID 136 (V): HA 4.999 4.999 4.531 0.468 RESID 136 (V): CA 58.707 58.707 60.816 -2.109 RESID 136 (V): CB 31.080 31.080 33.137 -2.057 RESID 136 (V): H 8.856 8.856 8.648 0.208 RESID 137 (N): N 129.009 129.009 124.599 4.410 RESID 137 (N): HA 5.173 5.173 5.092 0.081 RESID 137 (N): CA 48.083 48.083 51.708 -3.625 RESID 137 (N): CB 35.634 35.634 40.208 -4.574 RESID 137 (N): H 9.390 9.390 8.518 0.872 RESID 138 (Y): N 118.471 118.471 119.138 -0.667 RESID 138 (Y): HA 4.478 4.478 4.305 0.173 RESID 138 (Y): CA 59.799 59.799 62.237 -2.438 RESID 138 (Y): CB 35.535 35.535 38.745 -3.210 RESID 138 (Y): H 8.075 8.075 9.034 -0.959 RESID 139 (E): N 118.535 118.535 119.067 -0.532 RESID 139 (E): HA 3.838 3.838 4.159 -0.321 RESID 139 (E): CA 57.532 57.532 59.529 -1.998 RESID 139 (E): CB 25.940 25.940 29.373 -3.433 RESID 139 (E): H 7.925 7.925 8.167 -0.242 RESID 140 (E): N 119.583 119.583 119.802 -0.219 RESID 140 (E): HA 3.849 3.849 4.161 -0.312 RESID 140 (E): CA 56.082 56.082 58.692 -2.610 RESID 140 (E): CB 26.511 26.511 29.939 -3.428 RESID 140 (E): H 8.664 8.664 8.567 0.097 RESID 141 (F): N 123.810 123.810 120.450 3.360 RESID 141 (F): HA 3.721 3.721 4.145 -0.424 RESID 141 (F): CA 59.092 59.092 61.592 -2.499 RESID 141 (F): CB 37.705 37.705 39.214 -1.509 RESID 141 (F): H 8.395 8.395 8.178 0.217 RESID 142 (V): N 118.551 118.551 118.416 0.135 RESID 142 (V): HA 3.092 3.092 3.604 -0.512 RESID 142 (V): CA 64.182 64.182 66.620 -2.438 RESID 142 (V): CB 28.796 28.796 31.895 -3.099 RESID 142 (V): H 8.484 8.484 8.318 0.166 RESID 143 (Q): N 119.672 119.672 117.562 2.110 RESID 143 (Q): HA 3.838 3.838 4.091 -0.253 RESID 143 (Q): CA 56.273 56.273 58.090 -1.817 RESID 143 (Q): CB 24.912 24.912 28.446 -3.534 RESID 143 (Q): H 7.803 7.803 7.596 0.207 RESID 144 (M): N 116.710 116.710 117.856 -1.146 RESID 144 (M): HA 3.943 3.943 4.147 -0.204 RESID 144 (M): CA 55.387 55.387 57.803 -2.416 RESID 144 (M): CB 29.709 29.709 32.027 -2.318 RESID 144 (M): H 7.322 7.322 7.313 0.009 RESID 145 (M): N 114.879 114.879 115.186 -0.307 RESID 145 (M): HA 4.062 4.062 4.378 -0.316 RESID 145 (M): CA 53.291 53.291 56.626 -3.335 RESID 145 (M): CB 29.253 29.253 32.718 -3.465 RESID 145 (M): H 7.467 7.467 7.670 -0.203 RESID 146 (T): N 108.698 108.698 109.567 -0.869 RESID 146 (T): HA 4.136 4.136 4.379 -0.243 RESID 146 (T): CA 59.201 59.201 61.906 -2.705 RESID 146 (T): CB 67.404 67.404 69.452 -2.048 RESID 146 (T): H 7.551 7.551 7.529 0.022 RESID 147 (A): N 126.669 126.669 124.742 1.927 RESID 147 (A): HA 4.145 4.145 4.445 -0.300 RESID 147 (A): CA 50.073 50.073 51.474 -1.401 RESID 147 (A): CB 16.345 16.345 20.271 -3.926 RESID 147 (A): H 7.596 7.596 7.065 0.531 N HA C CA CB H RESID 3 (Q): -0.193 -0.268 ----- -2.522 ----- 0.270 RESID 4 (L): -3.648 -0.113 ----- -3.002 -2.291 -0.965 RESID 5 (T): -4.826 -0.199 ----- -3.771 -1.344 0.237 RESID 6 (E): 0.550 -0.324 ----- -1.576 -3.107 0.217 RESID 7 (E): 0.244 -0.275 ----- -1.845 -3.418 0.081 RESID 8 (Q): 0.819 -0.420 ----- -1.839 -2.590 -0.310 RESID 9 (I): 0.686 -0.147 ----- -0.709 ----- -0.401 RESID 10 (A): 0.229 -0.219 ----- -2.392 -3.219 0.369 RESID 11 (E): -0.272 -0.327 ----- -1.833 -2.568 -0.331 RESID 12 (F): -3.940 0.185 ----- -2.964 -3.898 0.437 RESID 13 (K): 3.825 -0.064 ----- -2.423 -6.075 1.149 RESID 14 (E): 2.050 -0.339 ----- -2.520 -3.601 0.053 RESID 15 (A): 1.437 -0.417 ----- -1.535 -3.324 0.116 RESID 16 (F): 0.180 -1.022 ----- -0.541 -3.038 0.155 RESID 17 (S): 0.432 -0.401 ----- -1.956 -2.887 0.144 RESID 18 (L): -0.941 -0.282 ----- -2.756 -4.063 -0.128 RESID 19 (F): -0.869 ----- ----- -2.171 ----- -0.486 RESID 20 (D): -2.828 -0.573 ----- -3.302 -3.758 -0.073 RESID 21 (K): 2.850 -0.356 ----- -1.933 -2.700 -0.514 RESID 22 (D): -4.963 -0.264 ----- -4.790 -4.800 -0.361 RESID 23 (G): 1.746 ----- ----- -1.393 ----- -0.801 RESID 24 (D): 0.332 -0.360 ----- -3.564 -4.590 0.019 RESID 25 (G): 1.530 ----- ----- -2.694 ----- 2.020 RESID 26 (T): -0.612 -0.408 ----- -3.841 -2.214 -0.941 RESID 27 (I): 1.371 0.191 ----- -1.691 -1.300 1.152 RESID 28 (T): -5.819 -0.423 ----- -5.157 -0.027 0.141 RESID 29 (T): -3.417 -0.347 ----- -2.522 -3.360 0.382 RESID 30 (K): 0.685 -0.198 ----- -2.356 -2.021 -1.074 RESID 31 (E): 1.136 -0.251 ----- -2.015 -2.473 0.051 RESID 32 (L): -0.913 -0.310 ----- -2.085 -2.355 0.756 RESID 33 (G): 1.020 ----- ----- -1.638 ----- 0.857 RESID 34 (T): -1.318 -0.167 ----- -2.913 -2.538 0.209 RESID 35 (V): 0.941 -0.253 ----- -1.182 -2.748 0.010 RESID 36 (M): -0.882 -0.431 ----- -0.858 -3.220 0.964 RESID 37 (R): -0.017 0.261 ----- -2.254 -3.385 -0.008 RESID 38 (S): 4.428 ----- ----- ----- ----- 0.314 RESID 39 (L): -1.214 -0.335 ----- -3.599 -4.885 0.080 RESID 40 (G): 0.666 ----- ----- -2.201 ----- -0.006 RESID 41 (Q): -1.476 -0.272 ----- -3.788 -4.501 -0.501 RESID 42 (N): -5.210 -0.018 ----- -1.946 -2.941 -0.061 RESID 44 (T): 2.801 -0.247 ----- -1.597 -3.034 0.776 RESID 45 (E): -0.164 -0.113 ----- -2.257 -3.463 -0.233 RESID 46 (A): -0.116 -0.359 ----- -2.256 -2.972 -0.142 RESID 47 (E): 0.043 -0.296 ----- -2.119 -2.663 -0.049 RESID 48 (L): -0.839 -0.191 ----- -2.971 -2.722 0.590 RESID 49 (Q): 1.211 -0.098 ----- -2.050 -2.026 0.188 RESID 50 (D): -1.589 -0.282 ----- -2.029 -3.742 0.154 RESID 51 (M): 2.937 -0.257 ----- -1.488 -3.301 0.403 RESID 52 (I): -3.613 -0.435 ----- -2.115 -3.852 0.127 RESID 53 (N): 2.049 -0.250 ----- -2.651 -3.296 0.209 RESID 54 (E): -1.510 -0.338 ----- -2.295 -3.772 -0.351 RESID 55 (V): -2.094 -0.154 ----- -3.935 -2.490 -0.409 RESID 56 (D): -2.732 -0.088 ----- -4.154 -3.624 -0.350 RESID 57 (A): 2.537 -0.051 ----- -2.506 ----- -0.596 RESID 58 (D): -3.634 -0.210 ----- -4.726 -4.858 -0.140 RESID 59 (G): 1.762 ----- ----- -1.046 ----- -1.048 RESID 60 (N): -0.317 -0.323 ----- -2.281 -5.905 -0.471 RESID 61 (G): 3.887 ----- ----- -2.629 ----- 1.313 RESID 62 (T): -2.971 -0.327 ----- -3.282 -1.921 -0.236 RESID 63 (I): -0.007 0.395 ----- -2.195 -3.827 0.235 RESID 64 (D): 2.589 0.010 ----- -3.716 -3.997 0.536 RESID 65 (F): 2.180 -0.536 ----- -0.459 ----- 0.579 RESID 67 (E): 2.700 -0.460 ----- -0.688 -2.088 -1.283 RESID 68 (F): 2.004 -0.730 ----- -2.949 -2.089 0.581 RESID 69 (L): 1.512 -0.148 ----- -2.235 -1.820 0.805 RESID 70 (T): -1.279 -0.183 ----- -2.952 -2.373 0.125 RESID 71 (M): -1.353 -0.300 ----- -2.566 -2.853 -0.333 RESID 72 (M): -2.554 -0.302 ----- -3.723 -5.153 0.130 RESID 73 (A): 0.797 -0.325 ----- -2.232 -3.187 0.656 RESID 74 (R): -3.009 -0.336 ----- -2.619 -5.265 -0.370 RESID 75 (K): 0.999 -0.507 ----- -2.284 -3.311 0.243 RESID 76 (M): -0.886 -0.235 ----- -1.127 -2.220 0.313 RESID 77 (K): -0.764 -0.182 ----- -3.233 -6.470 -0.231 RESID 78 (D): 3.225 -0.250 ----- -3.680 -3.253 0.400 RESID 79 (T): 3.952 0.103 ----- -3.189 -0.487 -0.071 RESID 80 (D): 0.994 -0.556 ----- -3.037 -3.218 -0.263 RESID 81 (S): 1.297 -0.848 ----- -2.093 -2.187 -0.439 RESID 82 (E): -0.573 -0.297 ----- -1.839 -2.959 -0.173 RESID 83 (E): 1.360 -0.367 ----- -2.370 -2.445 0.201 RESID 84 (E): 0.278 ----- ----- -3.675 0.864 0.593 RESID 85 (I): -0.757 -0.045 ----- -4.599 -2.007 0.235 RESID 86 (R): 0.752 -0.216 ----- -2.833 -3.232 0.356 RESID 87 (E): 0.921 -0.336 ----- -2.349 -3.368 0.292 RESID 88 (A): 0.221 -0.310 ----- -2.174 -4.055 0.815 RESID 89 (F): 0.154 -0.901 ----- -1.928 -3.204 0.288 RESID 90 (R): -1.142 -0.534 ----- -2.109 -1.688 0.059 RESID 91 (V): -0.052 -0.567 ----- -2.076 -3.495 -0.113 RESID 92 (F): -4.851 -0.359 ----- -3.380 -0.416 -0.759 RESID 93 (D): -1.240 -0.269 ----- -2.575 -2.866 -0.176 RESID 94 (K): 1.453 -0.511 ----- -2.743 -2.878 -0.383 RESID 95 (D): -2.551 -0.352 ----- -3.851 -4.703 -0.008 RESID 96 (G): 0.557 ----- ----- -1.855 ----- 0.063 RESID 97 (N): 1.070 -0.163 ----- -3.909 -2.072 -0.129 RESID 98 (G): 4.941 ----- ----- -3.894 ----- 2.026 RESID 99 (Y): -1.549 -0.203 ----- -3.214 -2.708 -0.077 RESID 100 (I): 4.474 0.208 ----- -2.049 -2.595 1.513 RESID 101 (S): 0.883 -0.237 ----- -3.698 -0.879 0.503 RESID 102 (A): -4.712 -0.332 ----- -1.840 -3.676 0.331 RESID 103 (A): -1.743 -0.117 ----- -2.536 -3.123 0.347 RESID 104 (E): 1.589 -0.322 ----- -2.046 -4.094 -0.309 RESID 105 (L): 0.665 0.083 ----- -2.198 -3.004 0.810 RESID 106 (R): 0.611 -0.066 ----- -2.408 -2.836 1.127 RESID 107 (H): -0.239 -0.091 ----- -3.150 -2.949 0.164 RESID 108 (V): 1.158 -0.634 ----- -2.297 -2.766 -0.047 RESID 109 (M): -2.350 -0.365 ----- -2.343 -4.394 0.219 RESID 110 (T): 1.924 -0.598 ----- -1.374 -2.574 0.071 RESID 111 (N): 3.622 -0.294 ----- -2.385 -3.592 -0.088 RESID 112 (L): 1.442 -0.158 ----- -1.763 -3.039 0.278 RESID 113 (G): 0.925 ----- ----- -2.433 ----- 0.449 RESID 114 (E): 0.985 -0.363 ----- -3.372 -5.684 0.105 RESID 115 (K): 0.664 -0.289 ----- -2.550 -3.880 -0.205 RESID 116 (L): 1.092 -0.181 ----- -2.138 -3.471 -0.429 RESID 117 (T): 1.116 ----- ----- -2.852 -1.794 0.322 RESID 118 (D): -0.770 -0.402 ----- -2.129 -4.072 0.011 RESID 119 (E): 0.646 -0.143 ----- -1.806 -3.193 -0.267 RESID 120 (E): 1.475 -0.281 ----- -1.926 -2.264 -0.068 RESID 121 (V): 1.379 -0.253 ----- -2.316 -3.215 0.554 RESID 122 (D): -0.381 -0.145 ----- -3.110 -3.282 0.100 RESID 123 (E): 1.451 -0.243 ----- -1.739 -3.308 0.366 RESID 124 (M): 2.425 -0.404 ----- -1.001 -3.534 -0.033 RESID 125 (I): -2.464 -0.552 ----- -2.702 -3.610 0.249 RESID 126 (R): -1.414 -0.312 ----- -1.949 -2.296 0.448 RESID 127 (E): -1.565 -0.459 ----- -2.017 -2.840 -0.814 RESID 128 (A): -2.696 -0.064 ----- -3.760 -0.949 -0.077 RESID 129 (D): -3.583 -0.688 ----- -2.863 -2.461 -1.085 RESID 130 (I): 7.022 -0.287 ----- -3.111 -2.267 -0.289 RESID 131 (D): -2.664 -0.290 ----- -2.667 -3.407 -0.164 RESID 132 (G): -0.660 ----- ----- -1.500 ----- -0.892 RESID 133 (D): 0.174 -0.268 ----- -2.872 ----- -0.007 RESID 134 (G): 5.108 ----- ----- -2.169 ----- 2.238 RESID 135 (Q): -2.821 -0.453 ----- -3.643 -3.511 -0.145 RESID 136 (V): 2.594 0.468 ----- -2.109 -2.057 0.208 RESID 137 (N): 4.410 0.081 ----- -3.625 -4.574 0.872 RESID 138 (Y): -0.667 0.173 ----- -2.438 -3.210 -0.959 RESID 139 (E): -0.532 -0.321 ----- -1.998 -3.433 -0.242 RESID 140 (E): -0.219 -0.312 ----- -2.610 -3.428 0.097 RESID 141 (F): 3.360 -0.424 ----- -2.499 -1.509 0.217 RESID 142 (V): 0.135 -0.512 ----- -2.438 -3.099 0.166 RESID 143 (Q): 2.110 -0.253 ----- -1.817 -3.534 0.207 RESID 144 (M): -1.146 -0.204 ----- -2.416 -2.318 0.009 RESID 145 (M): -0.307 -0.316 ----- -3.335 -3.465 -0.203 RESID 146 (T): -0.869 -0.243 ----- -2.705 -2.048 0.022 RESID 147 (A): 1.927 -0.300 ----- -1.401 -3.926 0.531 DATA CS_STAT_INFO N RMS: 2.262 ppm Count: 144 Average Difference: -0.125 +/- 2.267 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 151 Average Difference: 0.227 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.642 ppm Count: 143 Average Difference: 2.499 +/- 0.861 ppm DATA CS_STAT_INFO CB RMS: 3.265 ppm Count: 126 Average Difference: 3.064 +/- 1.131 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 144 Average Difference: -0.097 +/- 0.567 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.442 120.442 121.193 -0.751 RESID 2 (D): HA 4.453 4.453 4.472 -0.019 RESID 2 (D): CA 51.929 51.929 54.592 -2.663 RESID 2 (D): CB 38.505 38.505 41.607 -3.102 RESID 2 (D): H 8.521 8.521 8.399 0.122 RESID 3 (Q): N 119.769 119.769 120.531 -0.762 RESID 3 (Q): HA 4.218 4.218 4.491 -0.273 RESID 3 (Q): CA 52.686 52.686 55.310 -2.624 RESID 3 (Q): H 8.199 8.199 8.430 -0.231 RESID 4 (L): N 120.939 120.939 123.127 -2.188 RESID 4 (L): HA 4.483 4.483 4.524 -0.041 RESID 4 (L): CA 51.584 51.584 54.534 -2.950 RESID 4 (L): CB 40.561 40.561 43.271 -2.710 RESID 4 (L): H 7.510 7.510 8.407 -0.897 RESID 5 (T): N 112.777 112.777 113.282 -0.505 RESID 5 (T): HA 4.253 4.253 4.462 -0.209 RESID 5 (T): CA 57.873 57.873 61.471 -3.598 RESID 5 (T): CB 68.203 68.203 70.290 -2.087 RESID 5 (T): H 8.576 8.576 8.296 0.280 RESID 6 (E): N 120.254 120.254 120.150 0.104 RESID 6 (E): HA 3.794 3.794 4.019 -0.225 RESID 6 (E): CA 57.645 57.645 59.418 -1.773 RESID 6 (E): CB 26.286 26.286 29.231 -2.945 RESID 6 (E): H 8.874 8.874 8.850 0.024 RESID 7 (E): N 119.637 119.637 119.376 0.261 RESID 7 (E): HA 3.896 3.896 4.138 -0.242 RESID 7 (E): CA 57.176 57.176 59.080 -1.904 RESID 7 (E): CB 26.054 26.054 29.338 -3.284 RESID 7 (E): H 8.536 8.536 8.291 0.245 RESID 8 (Q): N 120.086 120.086 118.602 1.484 RESID 8 (Q): HA 3.838 3.838 4.289 -0.451 RESID 8 (Q): CA 56.411 56.411 57.874 -1.463 RESID 8 (Q): CB 26.625 26.625 28.928 -2.303 RESID 8 (Q): H 7.499 7.499 7.806 -0.307 RESID 9 (I): N 120.295 120.295 119.830 0.465 RESID 9 (I): HA 3.667 3.667 3.728 -0.061 RESID 9 (I): CA 64.046 64.046 64.839 -0.793 RESID 9 (I): H 8.405 8.405 8.811 -0.406 RESID 10 (A): N 121.503 121.503 121.206 0.297 RESID 10 (A): HA 3.911 3.911 4.106 -0.195 RESID 10 (A): CA 52.657 52.657 55.080 -2.423 RESID 10 (A): CB 14.975 14.975 18.196 -3.221 RESID 10 (A): H 7.949 7.949 7.580 0.369 RESID 11 (E): N 118.352 118.352 118.674 -0.322 RESID 11 (E): HA 3.838 3.838 4.107 -0.269 RESID 11 (E): CA 56.673 56.673 58.455 -1.782 RESID 11 (E): CB 26.968 26.968 29.561 -2.593 RESID 11 (E): H 7.700 7.700 7.899 -0.199 RESID 12 (F): N 117.277 117.277 120.935 -3.658 RESID 12 (F): HA 4.477 4.477 4.190 0.287 RESID 12 (F): CA 59.655 59.655 62.539 -2.885 RESID 12 (F): CB 35.535 35.535 39.356 -3.821 RESID 12 (F): H 8.211 8.211 7.775 0.436 RESID 13 (K): N 122.928 122.928 118.978 3.950 RESID 13 (K): HA 3.925 3.925 3.929 -0.004 RESID 13 (K): CA 57.154 57.154 59.441 -2.288 RESID 13 (K): CB 26.169 26.169 32.183 -6.014 RESID 13 (K): H 8.925 8.925 7.744 1.181 RESID 14 (E): N 119.706 119.706 117.637 2.069 RESID 14 (E): HA 3.858 3.858 4.169 -0.311 RESID 14 (E): CA 56.336 56.336 58.788 -2.452 RESID 14 (E): CB 26.283 26.283 29.840 -3.557 RESID 14 (E): H 7.824 7.824 7.748 0.076 RESID 15 (A): N 123.880 123.880 122.524 1.356 RESID 15 (A): HA 3.867 3.867 4.223 -0.356 RESID 15 (A): CA 52.835 52.835 54.337 -1.502 RESID 15 (A): CB 15.203 15.203 18.374 -3.171 RESID 15 (A): H 8.124 8.124 7.898 0.226 RESID 16 (F): N 118.972 118.972 118.542 0.430 RESID 16 (F): HA 3.132 3.132 4.073 -0.941 RESID 16 (F): CA 58.983 58.983 59.356 -0.373 RESID 16 (F): CB 36.449 36.449 39.368 -2.919 RESID 16 (F): H 8.446 8.446 8.060 0.386 RESID 17 (S): N 114.737 114.737 114.421 0.316 RESID 17 (S): HA 3.902 3.902 4.291 -0.389 RESID 17 (S): CA 58.999 58.999 61.103 -2.104 RESID 17 (S): CB 60.436 60.436 63.390 -2.954 RESID 17 (S): H 7.874 7.874 7.551 0.323 RESID 18 (L): N 120.225 120.225 121.077 -0.852 RESID 18 (L): HA 3.785 3.785 4.069 -0.284 RESID 18 (L): CA 54.729 54.729 57.515 -2.786 RESID 18 (L): CB 38.162 38.162 42.230 -4.068 RESID 18 (L): H 7.183 7.183 7.322 -0.139 RESID 19 (F): N 112.357 112.357 113.487 -1.130 RESID 19 (F): CA 56.424 56.424 58.808 -2.384 RESID 19 (F): H 6.977 6.977 7.470 -0.493 RESID 20 (D): N 117.274 117.274 119.459 -2.185 RESID 20 (D): HA 4.432 4.432 4.909 -0.477 RESID 20 (D): CA 49.512 49.512 52.909 -3.397 RESID 20 (D): CB 36.677 36.677 40.700 -4.023 RESID 20 (D): H 7.446 7.446 7.526 -0.080 RESID 21 (K): N 124.296 124.296 121.396 2.900 RESID 21 (K): HA 3.838 3.838 4.202 -0.364 RESID 21 (K): CA 55.679 55.679 57.603 -1.925 RESID 21 (K): CB 29.595 29.595 32.268 -2.673 RESID 21 (K): H 7.520 7.520 7.990 -0.470 RESID 22 (D): N 113.761 113.761 118.828 -5.067 RESID 22 (D): HA 4.434 4.434 4.714 -0.280 RESID 22 (D): CA 50.061 50.061 54.919 -4.858 RESID 22 (D): CB 36.563 36.563 41.414 -4.851 RESID 22 (D): H 7.819 7.819 8.169 -0.350 RESID 23 (G): N 108.838 108.838 106.975 1.863 RESID 23 (G): CA 44.305 44.305 45.905 -1.600 RESID 23 (G): H 7.497 7.497 8.024 -0.527 RESID 24 (D): N 120.790 120.790 120.092 0.698 RESID 24 (D): HA 4.350 4.350 4.784 -0.434 RESID 24 (D): CA 50.853 50.853 54.404 -3.551 RESID 24 (D): CB 37.363 37.363 42.085 -4.722 RESID 24 (D): H 8.312 8.312 8.726 -0.414 RESID 25 (G): N 112.499 112.499 109.528 2.971 RESID 25 (G): CA 42.420 42.420 45.362 -2.942 RESID 25 (G): H 10.352 10.352 8.404 1.948 RESID 26 (T): N 111.781 111.781 112.437 -0.656 RESID 26 (T): HA 5.316 5.316 5.570 -0.254 RESID 26 (T): CA 56.878 56.878 60.913 -4.035 RESID 26 (T): CB 70.031 70.031 71.989 -1.958 RESID 26 (T): H 8.018 8.018 9.022 -1.004 RESID 27 (I): N 126.162 126.162 125.610 0.552 RESID 27 (I): HA 4.658 4.658 4.473 0.185 RESID 27 (I): CA 58.477 58.477 60.158 -1.681 RESID 27 (I): CB 37.572 37.572 38.320 -0.748 RESID 27 (I): H 9.769 9.769 8.650 1.119 RESID 28 (T): N 116.311 116.311 123.254 -6.943 RESID 28 (T): HA 4.669 4.669 5.070 -0.401 RESID 28 (T): CA 56.878 56.878 62.569 -5.691 RESID 28 (T): CB 69.688 69.688 69.860 -0.172 RESID 28 (T): H 8.302 8.302 8.210 0.092 RESID 29 (T): N 112.465 112.465 115.307 -2.842 RESID 29 (T): HA 3.633 3.633 3.977 -0.344 RESID 29 (T): CA 63.820 63.820 66.439 -2.619 RESID 29 (T): CB 65.160 65.160 68.455 -3.295 RESID 29 (T): H 9.078 9.078 8.779 0.299 RESID 30 (K): N 120.792 120.792 121.427 -0.635 RESID 30 (K): HA 3.955 3.955 4.151 -0.196 RESID 30 (K): CA 56.569 56.569 58.903 -2.334 RESID 30 (K): CB 29.595 29.595 32.152 -2.557 RESID 30 (K): H 7.467 7.467 8.590 -1.123 RESID 31 (E): N 121.359 121.359 119.705 1.654 RESID 31 (E): HA 3.906 3.906 4.111 -0.205 RESID 31 (E): CA 56.677 56.677 58.987 -2.310 RESID 31 (E): CB 27.082 27.082 29.575 -2.493 RESID 31 (E): H 7.574 7.574 7.573 0.001 RESID 32 (L): N 120.087 120.087 121.077 -0.990 RESID 32 (L): HA 4.057 4.057 4.296 -0.239 RESID 32 (L): CA 55.572 55.572 57.629 -2.057 RESID 32 (L): CB 39.852 39.852 42.178 -2.326 RESID 32 (L): H 8.712 8.712 7.946 0.766 RESID 33 (G): N 105.634 105.634 104.998 0.636 RESID 33 (G): CA 45.637 45.637 47.159 -1.522 RESID 33 (G): H 8.696 8.696 7.763 0.933 RESID 34 (T): N 117.265 117.265 118.761 -1.496 RESID 34 (T): HA 3.810 3.810 3.889 -0.079 RESID 34 (T): CA 64.259 64.259 66.078 -1.819 RESID 34 (T): CB 66.033 66.033 68.748 -2.715 RESID 34 (T): H 7.785 7.785 7.523 0.262 RESID 35 (V): N 121.498 121.498 120.642 0.856 RESID 35 (V): HA 3.401 3.401 3.789 -0.388 RESID 35 (V): CA 64.308 64.308 65.430 -1.122 RESID 35 (V): CB 28.796 28.796 31.498 -2.702 RESID 35 (V): H 7.268 7.268 7.481 -0.213 RESID 36 (M): N 117.302 117.302 118.810 -1.508 RESID 36 (M): HA 3.842 3.842 4.336 -0.494 RESID 36 (M): CA 56.606 56.606 56.561 0.045 RESID 36 (M): CB 28.453 28.453 32.230 -3.777 RESID 36 (M): H 8.487 8.487 7.875 0.612 RESID 37 (R): N 118.262 118.262 118.918 -0.656 RESID 37 (R): HA 4.657 4.657 4.448 0.209 RESID 37 (R): CA 56.480 56.480 58.702 -2.222 RESID 37 (R): CB 26.740 26.740 30.252 -3.512 RESID 37 (R): H 8.330 8.330 7.695 0.635 RESID 38 (S): N 117.873 117.873 113.938 3.935 RESID 38 (S): H 7.815 7.815 7.623 0.192 RESID 39 (L): N 117.970 117.970 118.810 -0.840 RESID 39 (L): HA 4.072 4.072 4.269 -0.197 RESID 39 (L): CA 51.438 51.438 55.240 -3.802 RESID 39 (L): CB 38.162 38.162 42.076 -3.914 RESID 39 (L): H 7.326 7.326 7.605 -0.279 RESID 40 (G): N 106.755 106.755 105.978 0.777 RESID 40 (G): CA 42.664 42.664 44.747 -2.083 RESID 40 (G): H 7.636 7.636 7.508 0.128 RESID 41 (Q): N 118.316 118.316 119.689 -1.373 RESID 41 (Q): HA 4.285 4.285 4.538 -0.253 RESID 41 (Q): CA 50.853 50.853 54.373 -3.520 RESID 41 (Q): CB 27.311 27.311 31.990 -4.679 RESID 41 (Q): H 7.827 7.827 7.664 0.163 RESID 42 (N): N 115.866 115.866 122.024 -6.158 RESID 42 (N): HA 5.013 5.013 5.140 -0.127 RESID 42 (N): CA 48.562 48.562 51.458 -2.896 RESID 42 (N): CB 36.318 36.318 39.352 -3.034 RESID 42 (N): H 8.557 8.557 8.699 -0.142 RESID 44 (T): N 113.035 113.035 115.090 -2.055 RESID 44 (T): HA 4.296 4.296 4.438 -0.142 RESID 44 (T): CA 57.922 57.922 60.465 -2.543 RESID 44 (T): CB 68.317 68.317 70.151 -1.834 RESID 44 (T): H 8.694 8.694 8.103 0.591 RESID 45 (E): N 120.283 120.283 120.631 -0.348 RESID 45 (E): HA 3.896 3.896 3.975 -0.079 RESID 45 (E): CA 57.356 57.356 59.789 -2.433 RESID 45 (E): CB 25.716 25.716 29.245 -3.529 RESID 45 (E): H 8.687 8.687 8.726 -0.039 RESID 46 (A): N 120.685 120.685 121.870 -1.185 RESID 46 (A): HA 3.870 3.870 4.254 -0.384 RESID 46 (A): CA 52.316 52.316 54.578 -2.262 RESID 46 (A): CB 15.089 15.089 18.021 -2.932 RESID 46 (A): H 8.153 8.153 8.197 -0.044 RESID 47 (E): N 118.546 118.546 117.859 0.687 RESID 47 (E): HA 3.859 3.859 4.192 -0.333 RESID 47 (E): CA 56.508 56.508 58.774 -2.266 RESID 47 (E): CB 26.740 26.740 29.206 -2.466 RESID 47 (E): H 7.554 7.554 8.543 -0.989 RESID 48 (L): N 120.085 120.085 119.821 0.264 RESID 48 (L): HA 3.940 3.940 4.126 -0.186 RESID 48 (L): CA 55.368 55.368 57.698 -2.330 RESID 48 (L): CB 39.419 39.419 41.808 -2.389 RESID 48 (L): H 8.247 8.247 7.517 0.730 RESID 49 (Q): N 118.119 118.119 117.187 0.932 RESID 49 (Q): HA 3.913 3.913 4.011 -0.098 RESID 49 (Q): CA 56.703 56.703 58.885 -2.182 RESID 49 (Q): CB 26.397 26.397 28.389 -1.992 RESID 49 (Q): H 7.891 7.891 7.928 -0.037 RESID 50 (D): N 119.263 119.263 120.747 -1.484 RESID 50 (D): HA 4.179 4.179 4.467 -0.288 RESID 50 (D): CA 54.876 54.876 56.843 -1.966 RESID 50 (D): CB 37.248 37.248 40.947 -3.699 RESID 50 (D): H 7.803 7.803 7.642 0.161 RESID 51 (M): N 120.178 120.178 117.138 3.040 RESID 51 (M): HA 3.966 3.966 4.125 -0.159 RESID 51 (M): CA 57.074 57.074 58.908 -1.834 RESID 51 (M): CB 29.975 29.975 33.096 -3.121 RESID 51 (M): H 7.831 7.831 7.351 0.480 RESID 52 (I): N 116.856 116.856 120.456 -3.600 RESID 52 (I): HA 3.348 3.348 3.717 -0.369 RESID 52 (I): CA 61.675 61.675 64.303 -2.628 RESID 52 (I): CB 33.822 33.822 37.636 -3.813 RESID 52 (I): H 7.703 7.703 7.728 -0.025 RESID 53 (N): N 117.417 117.417 114.847 2.570 RESID 53 (N): HA 4.253 4.253 4.491 -0.238 RESID 53 (N): CA 53.041 53.041 55.692 -2.651 RESID 53 (N): CB 35.078 35.078 38.246 -3.168 RESID 53 (N): H 8.187 8.187 7.919 0.268 RESID 54 (E): N 116.996 116.996 118.552 -1.556 RESID 54 (E): HA 3.859 3.859 4.283 -0.424 RESID 54 (E): CA 55.874 55.874 58.018 -2.144 RESID 54 (E): CB 26.397 26.397 30.460 -4.063 RESID 54 (E): H 7.391 7.391 7.605 -0.214 RESID 55 (V): N 114.596 114.596 115.060 -0.464 RESID 55 (V): HA 3.987 3.987 4.146 -0.159 RESID 55 (V): CA 58.945 58.945 62.487 -3.542 RESID 55 (V): CB 30.738 30.738 32.665 -1.927 RESID 55 (V): H 7.151 7.151 7.608 -0.457 RESID 56 (D): N 119.670 119.670 122.691 -3.021 RESID 56 (D): HA 4.317 4.317 4.456 -0.139 RESID 56 (D): CA 51.356 51.356 55.400 -4.044 RESID 56 (D): CB 37.591 37.591 41.519 -3.928 RESID 56 (D): H 7.913 7.913 8.303 -0.390 RESID 57 (A): N 131.491 131.491 129.374 2.117 RESID 57 (A): HA 4.101 4.101 4.195 -0.094 RESID 57 (A): CA 51.183 51.183 53.760 -2.577 RESID 57 (A): H 8.126 8.126 8.716 -0.590 RESID 58 (D): N 114.255 114.255 117.182 -2.927 RESID 58 (D): HA 4.434 4.434 4.649 -0.215 RESID 58 (D): CA 49.960 49.960 54.755 -4.795 RESID 58 (D): CB 36.563 36.563 41.836 -5.273 RESID 58 (D): H 8.130 8.130 8.174 -0.044 RESID 59 (G): N 108.987 108.987 109.509 -0.522 RESID 59 (G): CA 44.296 44.296 45.341 -1.045 RESID 59 (G): H 7.504 7.504 8.730 -1.226 RESID 60 (N): N 118.770 118.770 118.368 0.402 RESID 60 (N): HA 4.429 4.429 4.816 -0.387 RESID 60 (N): CA 49.859 49.859 52.214 -2.355 RESID 60 (N): CB 34.507 34.507 39.858 -5.351 RESID 60 (N): H 8.095 8.095 8.405 -0.310 RESID 61 (G): N 112.773 112.773 109.469 3.304 RESID 61 (G): CA 42.712 42.712 45.264 -2.551 RESID 61 (G): H 10.280 10.280 9.207 1.073 RESID 62 (T): N 108.117 108.117 110.687 -2.570 RESID 62 (T): HA 4.672 4.672 4.990 -0.318 RESID 62 (T): CA 56.878 56.878 60.096 -3.218 RESID 62 (T): CB 69.688 69.688 71.864 -2.176 RESID 62 (T): H 7.475 7.475 7.748 -0.273 RESID 63 (I): N 122.642 122.642 117.170 5.472 RESID 63 (I): HA 4.796 4.796 4.676 0.120 RESID 63 (I): CA 57.812 57.812 59.782 -1.970 RESID 63 (I): CB 37.363 37.363 41.088 -3.725 RESID 63 (I): H 8.449 8.449 7.571 0.878 RESID 64 (D): N 128.633 128.633 124.517 4.116 RESID 64 (D): HA 5.316 5.316 5.388 -0.073 RESID 64 (D): CA 49.280 49.280 53.387 -4.107 RESID 64 (D): CB 39.761 39.761 42.804 -3.043 RESID 64 (D): H 9.011 9.011 8.482 0.529 RESID 65 (F): N 118.892 118.892 116.516 2.376 RESID 65 (F): HA 3.767 3.767 4.076 -0.309 RESID 65 (F): CA 60.213 60.213 60.468 -0.255 RESID 65 (F): H 8.766 8.766 8.116 0.650 RESID 67 (E): N 118.675 118.675 115.921 2.754 RESID 67 (E): HA 3.837 3.837 4.304 -0.467 RESID 67 (E): CA 56.605 56.605 57.305 -0.700 RESID 67 (E): CB 26.397 26.397 28.682 -2.285 RESID 67 (E): H 7.487 7.487 8.751 -1.264 RESID 68 (F): N 123.182 123.182 121.928 1.254 RESID 68 (F): HA 3.668 3.668 4.329 -0.661 RESID 68 (F): CA 58.429 58.429 61.621 -3.192 RESID 68 (F): CB 37.591 37.591 39.666 -2.075 RESID 68 (F): H 8.066 8.066 7.505 0.561 RESID 69 (L): N 119.530 119.530 117.186 2.344 RESID 69 (L): HA 3.955 3.955 4.395 -0.440 RESID 69 (L): CA 54.774 54.774 57.193 -2.419 RESID 69 (L): CB 39.419 39.419 40.734 -1.315 RESID 69 (L): H 8.672 8.672 8.219 0.453 RESID 70 (T): N 113.765 113.765 115.908 -2.143 RESID 70 (T): HA 3.806 3.806 4.029 -0.223 RESID 70 (T): CA 63.861 63.861 66.691 -2.830 RESID 70 (T): CB 66.147 66.147 68.676 -2.529 RESID 70 (T): H 7.909 7.909 7.232 0.677 RESID 71 (M): N 119.518 119.518 119.511 0.007 RESID 71 (M): HA 3.881 3.881 4.082 -0.201 RESID 71 (M): CA 56.106 56.106 58.812 -2.706 RESID 71 (M): CB 29.595 29.595 32.664 -3.070 RESID 71 (M): H 7.120 7.120 7.431 -0.311 RESID 72 (M): N 116.280 116.280 118.054 -1.774 RESID 72 (M): HA 3.817 3.817 4.160 -0.343 RESID 72 (M): CA 55.111 55.111 58.784 -3.673 RESID 72 (M): CB 27.892 27.892 32.835 -4.943 RESID 72 (M): H 7.737 7.737 7.494 0.243 RESID 73 (A): N 119.984 119.984 119.116 0.868 RESID 73 (A): HA 3.838 3.838 4.218 -0.380 RESID 73 (A): CA 51.812 51.812 53.803 -1.991 RESID 73 (A): CB 15.203 15.203 18.387 -3.184 RESID 73 (A): H 8.322 8.322 7.771 0.551 RESID 74 (R): N 116.354 116.354 119.280 -2.926 RESID 74 (R): HA 3.838 3.838 4.161 -0.323 RESID 74 (R): CA 55.957 55.957 58.937 -2.979 RESID 74 (R): CB 25.255 25.255 30.499 -5.244 RESID 74 (R): H 7.264 7.264 7.757 -0.493 RESID 75 (K): N 120.084 120.084 118.595 1.489 RESID 75 (K): HA 3.948 3.948 4.405 -0.457 RESID 75 (K): CA 54.859 54.859 57.448 -2.589 RESID 75 (K): CB 28.681 28.681 32.023 -3.342 RESID 75 (K): H 7.756 7.756 7.677 0.079 RESID 76 (M): N 117.139 117.139 118.447 -1.308 RESID 76 (M): HA 4.168 4.168 4.445 -0.277 RESID 76 (M): CA 54.704 54.704 56.454 -1.750 RESID 76 (M): CB 30.052 30.052 32.322 -2.270 RESID 76 (M): H 7.985 7.985 7.587 0.398 RESID 77 (K): N 116.614 116.614 118.527 -1.913 RESID 77 (K): HA 4.221 4.221 4.346 -0.125 RESID 77 (K): CA 53.184 53.184 56.378 -3.194 RESID 77 (K): CB 26.283 26.283 32.583 -6.300 RESID 77 (K): H 7.275 7.275 7.467 -0.192 RESID 78 (D): N 123.187 123.187 119.462 3.725 RESID 78 (D): HA 4.451 4.451 4.762 -0.311 RESID 78 (D): CA 51.732 51.732 54.988 -3.256 RESID 78 (D): CB 38.391 38.391 41.670 -3.279 RESID 78 (D): H 8.181 8.181 7.710 0.471 RESID 79 (T): N 114.325 114.325 111.631 2.694 RESID 79 (T): HA 4.034 4.034 3.937 0.097 RESID 79 (T): CA 61.322 61.322 64.517 -3.195 RESID 79 (T): CB 66.147 66.147 66.769 -0.622 RESID 79 (T): H 8.377 8.377 8.389 -0.012 RESID 80 (D): N 120.844 120.844 119.330 1.514 RESID 80 (D): HA 4.305 4.305 4.784 -0.479 RESID 80 (D): CA 51.672 51.672 54.633 -2.961 RESID 80 (D): CB 37.591 37.591 40.927 -3.336 RESID 80 (D): H 8.223 8.223 8.694 -0.471 RESID 81 (S): N 115.729 115.729 114.948 0.781 RESID 81 (S): HA 3.911 3.911 4.633 -0.722 RESID 81 (S): CA 57.939 57.939 60.148 -2.209 RESID 81 (S): CB 60.664 60.664 63.246 -2.582 RESID 81 (S): H 7.785 7.785 8.326 -0.541 RESID 82 (E): N 121.960 121.960 122.943 -0.983 RESID 82 (E): HA 3.896 3.896 4.016 -0.120 RESID 82 (E): CA 56.829 56.829 58.923 -2.094 RESID 82 (E): CB 26.625 26.625 29.283 -2.658 RESID 82 (E): H 8.208 8.208 8.621 -0.413 RESID 83 (E): N 118.040 118.040 117.104 0.936 RESID 83 (E): HA 3.838 3.838 4.139 -0.301 RESID 83 (E): CA 55.945 55.945 58.590 -2.646 RESID 83 (E): CB 26.832 26.832 29.209 -2.377 RESID 83 (E): H 7.898 7.898 7.771 0.127 RESID 84 (E): N 118.825 118.825 120.055 -1.230 RESID 84 (E): CA 54.758 54.758 59.075 -4.317 RESID 84 (E): CB 30.852 30.852 29.899 0.953 RESID 84 (E): H 8.154 8.154 7.834 0.320 RESID 85 (I): N 119.310 119.310 119.582 -0.272 RESID 85 (I): HA 3.767 3.767 3.901 -0.134 RESID 85 (I): CA 59.858 59.858 64.503 -4.645 RESID 85 (I): CB 35.649 35.649 37.832 -2.183 RESID 85 (I): H 7.793 7.793 7.466 0.327 RESID 86 (R): N 120.640 120.640 119.746 0.894 RESID 86 (R): HA 3.925 3.925 3.911 0.014 RESID 86 (R): CA 57.265 57.265 59.642 -2.377 RESID 86 (R): CB 26.854 26.854 29.350 -2.496 RESID 86 (R): H 8.177 8.177 7.791 0.386 RESID 87 (E): N 119.448 119.448 119.665 -0.217 RESID 87 (E): HA 3.852 3.852 4.204 -0.352 RESID 87 (E): CA 56.643 56.643 58.798 -2.155 RESID 87 (E): CB 26.054 26.054 29.423 -3.369 RESID 87 (E): H 7.828 7.828 7.616 0.212 RESID 88 (A): N 122.592 122.592 122.058 0.534 RESID 88 (A): HA 4.028 4.028 4.327 -0.299 RESID 88 (A): CA 52.596 52.596 54.556 -1.960 RESID 88 (A): CB 14.632 14.632 18.627 -3.995 RESID 88 (A): H 8.283 8.283 7.598 0.685 RESID 89 (F): N 119.245 119.245 119.752 -0.507 RESID 89 (F): HA 3.114 3.114 4.010 -0.896 RESID 89 (F): CA 59.545 59.545 61.901 -2.356 RESID 89 (F): CB 36.335 36.335 39.669 -3.334 RESID 89 (F): H 8.423 8.423 8.434 -0.011 RESID 90 (R): N 117.455 117.455 118.878 -1.423 RESID 90 (R): HA 3.849 3.849 4.415 -0.566 RESID 90 (R): CA 56.313 56.313 59.082 -2.769 RESID 90 (R): CB 27.197 27.197 29.599 -2.402 RESID 90 (R): H 7.840 7.840 7.796 0.044 RESID 91 (V): N 118.698 118.698 118.774 -0.076 RESID 91 (V): HA 3.252 3.252 3.848 -0.596 RESID 91 (V): CA 63.333 63.333 65.135 -1.802 RESID 91 (V): CB 28.110 28.110 31.499 -3.389 RESID 91 (V): H 7.262 7.262 7.397 -0.136 RESID 92 (F): N 112.495 112.495 117.992 -5.497 RESID 92 (F): HA 3.934 3.934 4.290 -0.356 RESID 92 (F): CA 57.181 57.181 60.599 -3.418 RESID 92 (F): CB 39.419 39.419 39.926 -0.507 RESID 92 (F): H 6.693 6.693 7.408 -0.715 RESID 93 (D): N 117.214 117.214 117.828 -0.614 RESID 93 (D): HA 4.434 4.434 4.725 -0.291 RESID 93 (D): CA 49.781 49.781 52.324 -2.543 RESID 93 (D): CB 36.449 36.449 39.592 -3.143 RESID 93 (D): H 7.954 7.954 8.159 -0.205 RESID 94 (K): N 125.565 125.565 124.481 1.084 RESID 94 (K): HA 3.779 3.779 4.323 -0.544 RESID 94 (K): CA 55.679 55.679 58.407 -2.728 RESID 94 (K): CB 29.595 29.595 32.514 -2.919 RESID 94 (K): H 7.671 7.671 8.262 -0.591 RESID 95 (D): N 114.041 114.041 116.692 -2.651 RESID 95 (D): HA 4.408 4.408 4.762 -0.354 RESID 95 (D): CA 50.213 50.213 54.003 -3.790 RESID 95 (D): CB 36.563 36.563 41.230 -4.667 RESID 95 (D): H 7.944 7.944 7.861 0.083 RESID 96 (G): N 108.849 108.849 108.778 0.071 RESID 96 (G): CA 44.199 44.199 45.919 -1.720 RESID 96 (G): H 7.529 7.529 7.586 -0.057 RESID 97 (N): N 119.410 119.410 120.338 -0.928 RESID 97 (N): HA 4.424 4.424 4.569 -0.145 RESID 97 (N): CA 49.683 49.683 53.204 -3.521 RESID 97 (N): CB 36.563 36.563 38.808 -2.245 RESID 97 (N): H 8.234 8.234 8.505 -0.271 RESID 98 (G): N 112.073 112.073 106.521 5.552 RESID 98 (G): CA 42.176 42.176 45.790 -3.614 RESID 98 (G): H 10.298 10.298 7.981 2.317 RESID 99 (Y): N 116.011 116.011 115.667 0.344 RESID 99 (Y): HA 4.818 4.818 5.143 -0.325 RESID 99 (Y): CA 53.681 53.681 54.515 -0.834 RESID 99 (Y): CB 39.875 39.875 40.706 -0.831 RESID 99 (Y): H 7.497 7.497 7.098 0.399 RESID 100 (I): N 126.793 126.793 122.062 4.731 RESID 100 (I): HA 4.423 4.423 4.159 0.264 RESID 100 (I): CA 58.629 58.629 61.046 -2.417 RESID 100 (I): CB 35.748 35.748 37.415 -1.667 RESID 100 (I): H 9.833 9.833 8.862 0.971 RESID 101 (S): N 123.825 123.825 123.971 -0.146 RESID 101 (S): HA 4.657 4.657 4.936 -0.279 RESID 101 (S): CA 53.060 53.060 57.668 -4.608 RESID 101 (S): CB 64.091 64.091 64.365 -0.274 RESID 101 (S): H 8.870 8.870 8.450 0.420 RESID 102 (A): N 122.909 122.909 125.908 -2.999 RESID 102 (A): HA 3.764 3.764 4.058 -0.294 RESID 102 (A): CA 53.050 53.050 55.205 -2.155 RESID 102 (A): CB 14.975 14.975 18.353 -3.378 RESID 102 (A): H 9.209 9.209 8.683 0.526 RESID 103 (A): N 118.692 118.692 121.102 -2.410 RESID 103 (A): HA 3.874 3.874 3.977 -0.103 RESID 103 (A): CA 52.485 52.485 54.836 -2.351 RESID 103 (A): CB 15.203 15.203 18.111 -2.908 RESID 103 (A): H 8.146 8.146 8.461 -0.315 RESID 104 (E): N 120.098 120.098 118.018 2.080 RESID 104 (E): HA 3.863 3.863 4.120 -0.257 RESID 104 (E): CA 56.575 56.575 58.743 -2.168 RESID 104 (E): CB 25.369 25.369 29.314 -3.945 RESID 104 (E): H 7.832 7.832 8.102 -0.270 RESID 105 (L): N 121.466 121.466 120.668 0.798 RESID 105 (L): HA 4.116 4.116 4.043 0.073 RESID 105 (L): CA 55.696 55.696 57.800 -2.104 RESID 105 (L): CB 38.962 38.962 41.966 -3.004 RESID 105 (L): H 8.300 8.300 7.645 0.655 RESID 106 (R): N 118.978 118.978 118.424 0.554 RESID 106 (R): HA 3.852 3.852 3.907 -0.055 RESID 106 (R): CA 57.434 57.434 59.761 -2.327 RESID 106 (R): CB 27.084 27.084 29.823 -2.739 RESID 106 (R): H 8.882 8.882 7.750 1.132 RESID 107 (H): N 118.543 118.543 118.816 -0.273 RESID 107 (H): HA 4.200 4.200 4.318 -0.118 RESID 107 (H): CA 56.825 56.825 59.834 -3.009 RESID 107 (H): CB 26.740 26.740 29.960 -3.220 RESID 107 (H): H 7.991 7.991 7.723 0.268 RESID 108 (V): N 118.687 118.687 117.259 1.428 RESID 108 (V): HA 3.092 3.092 3.755 -0.663 RESID 108 (V): CA 64.210 64.210 66.126 -1.916 RESID 108 (V): CB 28.910 28.910 31.630 -2.720 RESID 108 (V): H 7.425 7.425 7.475 -0.050 RESID 109 (M): N 115.725 115.725 117.468 -1.743 RESID 109 (M): HA 3.944 3.944 4.316 -0.372 RESID 109 (M): CA 55.212 55.212 57.623 -2.411 RESID 109 (M): CB 27.425 27.425 32.042 -4.617 RESID 109 (M): H 7.972 7.972 7.662 0.310 RESID 110 (T): N 116.999 116.999 114.491 2.508 RESID 110 (T): HA 3.852 3.852 4.558 -0.706 RESID 110 (T): CA 63.918 63.918 64.813 -0.895 RESID 110 (T): CB 65.844 65.844 68.251 -2.406 RESID 110 (T): H 8.691 8.691 8.520 0.171 RESID 111 (N): N 123.893 123.893 120.836 3.057 RESID 111 (N): HA 4.241 4.241 4.487 -0.246 RESID 111 (N): CA 52.949 52.949 55.014 -2.065 RESID 111 (N): CB 34.964 34.964 38.550 -3.586 RESID 111 (N): H 7.911 7.911 7.904 0.007 RESID 112 (L): N 119.244 119.244 118.265 0.979 RESID 112 (L): HA 4.072 4.072 4.252 -0.180 RESID 112 (L): CA 52.901 52.901 55.173 -2.272 RESID 112 (L): CB 39.533 39.533 42.340 -2.807 RESID 112 (L): H 7.618 7.618 7.470 0.148 RESID 113 (G): N 107.263 107.263 107.053 0.210 RESID 113 (G): CA 42.437 42.437 44.710 -2.273 RESID 113 (G): H 7.743 7.743 7.354 0.389 RESID 114 (E): N 120.073 120.073 118.895 1.178 RESID 114 (E): HA 4.290 4.290 4.574 -0.284 RESID 114 (E): CA 51.526 51.526 54.824 -3.298 RESID 114 (E): CB 27.539 27.539 32.939 -5.400 RESID 114 (E): H 7.857 7.857 7.880 -0.023 RESID 115 (K): N 124.142 124.142 124.019 0.123 RESID 115 (K): HA 4.220 4.220 4.530 -0.310 RESID 115 (K): CA 52.894 52.894 55.671 -2.777 RESID 115 (K): CB 29.481 29.481 32.732 -3.251 RESID 115 (K): H 8.377 8.377 8.515 -0.138 RESID 116 (L): N 125.240 125.240 123.268 1.972 RESID 116 (L): HA 4.472 4.472 4.805 -0.333 RESID 116 (L): CA 51.438 51.438 53.052 -1.614 RESID 116 (L): CB 40.675 40.675 43.533 -2.858 RESID 116 (L): H 8.002 8.002 8.172 -0.170 RESID 117 (T): N 113.520 113.520 111.769 1.751 RESID 117 (T): CA 57.922 57.922 61.274 -3.352 RESID 117 (T): CB 68.352 68.352 69.897 -1.545 RESID 117 (T): H 8.927 8.927 8.397 0.530 RESID 118 (D): N 120.859 120.859 120.603 0.256 RESID 118 (D): HA 4.043 4.043 4.389 -0.346 RESID 118 (D): CA 55.165 55.165 57.247 -2.082 RESID 118 (D): CB 36.774 36.774 40.883 -4.109 RESID 118 (D): H 8.754 8.754 8.740 0.014 RESID 119 (E): N 119.112 119.112 118.530 0.582 RESID 119 (E): HA 3.927 3.927 4.017 -0.090 RESID 119 (E): CA 57.190 57.190 59.208 -2.018 RESID 119 (E): CB 26.283 26.283 29.385 -3.102 RESID 119 (E): H 8.507 8.507 8.866 -0.359 RESID 120 (E): N 120.059 120.059 117.863 2.196 RESID 120 (E): HA 3.858 3.858 4.148 -0.290 RESID 120 (E): CA 56.459 56.459 58.371 -1.913 RESID 120 (E): CB 27.517 27.517 29.772 -2.255 RESID 120 (E): H 7.809 7.809 7.627 0.182 RESID 121 (V): N 120.512 120.512 119.244 1.268 RESID 121 (V): HA 3.472 3.472 3.786 -0.314 RESID 121 (V): CA 64.082 64.082 65.910 -1.828 RESID 121 (V): CB 28.567 28.567 31.509 -2.942 RESID 121 (V): H 7.898 7.898 7.379 0.519 RESID 122 (D): N 119.857 119.857 120.085 -0.228 RESID 122 (D): HA 4.168 4.168 4.300 -0.132 RESID 122 (D): CA 54.906 54.906 57.956 -3.050 RESID 122 (D): CB 37.477 37.477 40.706 -3.229 RESID 122 (D): H 7.897 7.897 8.132 -0.235 RESID 123 (E): N 119.630 119.630 118.700 0.930 RESID 123 (E): HA 3.838 3.838 4.105 -0.267 RESID 123 (E): CA 57.077 57.077 58.604 -1.527 RESID 123 (E): CB 26.169 26.169 29.659 -3.490 RESID 123 (E): H 7.963 7.963 7.681 0.282 RESID 124 (M): N 119.144 119.144 116.760 2.384 RESID 124 (M): HA 3.859 3.859 4.225 -0.366 RESID 124 (M): CA 56.508 56.508 58.838 -2.330 RESID 124 (M): CB 29.253 29.253 33.317 -4.064 RESID 124 (M): H 7.631 7.631 7.809 -0.178 RESID 125 (I): N 117.557 117.557 119.562 -2.005 RESID 125 (I): HA 3.284 3.284 3.959 -0.675 RESID 125 (I): CA 61.139 61.139 64.353 -3.214 RESID 125 (I): CB 34.050 34.050 37.627 -3.576 RESID 125 (I): H 7.669 7.669 7.443 0.226 RESID 126 (R): N 118.414 118.414 119.827 -1.413 RESID 126 (R): HA 3.858 3.858 4.150 -0.292 RESID 126 (R): CA 56.802 56.802 58.773 -1.971 RESID 126 (R): CB 27.425 27.425 29.716 -2.292 RESID 126 (R): H 7.952 7.952 7.564 0.388 RESID 127 (E): N 116.143 116.143 118.141 -1.998 RESID 127 (E): HA 3.858 3.858 4.280 -0.422 RESID 127 (E): CA 56.215 56.215 58.116 -1.901 RESID 127 (E): CB 27.197 27.197 29.980 -2.783 RESID 127 (E): H 7.294 7.294 7.901 -0.607 RESID 128 (A): N 116.994 116.994 120.379 -3.385 RESID 128 (A): HA 4.453 4.453 4.647 -0.194 RESID 128 (A): CA 48.172 48.172 52.022 -3.850 RESID 128 (A): CB 19.772 19.772 20.701 -0.929 RESID 128 (A): H 7.110 7.110 7.289 -0.179 RESID 129 (D): N 117.846 117.846 121.122 -3.276 RESID 129 (D): HA 4.442 4.442 5.120 -0.678 RESID 129 (D): CA 51.633 51.633 54.300 -2.667 RESID 129 (D): CB 38.505 38.505 40.803 -2.298 RESID 129 (D): H 7.508 7.508 8.521 -1.013 RESID 130 (I): N 128.118 128.118 121.313 6.805 RESID 130 (I): HA 3.750 3.750 4.048 -0.298 RESID 130 (I): CA 60.583 60.583 63.678 -3.095 RESID 130 (I): CB 35.763 35.763 38.158 -2.396 RESID 130 (I): H 8.168 8.168 8.362 -0.194 RESID 131 (D): N 116.572 116.572 120.351 -3.779 RESID 131 (D): HA 4.296 4.296 4.582 -0.286 RESID 131 (D): CA 51.122 51.122 53.710 -2.588 RESID 131 (D): CB 37.477 37.477 41.206 -3.729 RESID 131 (D): H 8.136 8.136 8.255 -0.119 RESID 132 (G): N 108.411 108.411 109.123 -0.712 RESID 132 (G): CA 44.507 44.507 45.887 -1.380 RESID 132 (G): H 7.460 7.460 8.397 -0.937 RESID 133 (D): N 120.424 120.424 120.097 0.327 RESID 133 (D): HA 4.296 4.296 4.519 -0.223 RESID 133 (D): CA 50.853 50.853 54.234 -3.381 RESID 133 (D): H 8.177 8.177 8.105 0.072 RESID 134 (G): N 112.396 112.396 106.320 6.076 RESID 134 (G): CA 43.053 43.053 45.502 -2.449 RESID 134 (G): H 10.043 10.043 7.693 2.350 RESID 135 (Q): N 115.588 115.588 118.617 -3.029 RESID 135 (Q): HA 4.804 4.804 5.152 -0.348 RESID 135 (Q): CA 50.415 50.415 53.828 -3.413 RESID 135 (Q): CB 30.281 30.281 33.103 -2.822 RESID 135 (Q): H 7.866 7.866 7.485 0.381 RESID 136 (V): N 124.910 124.910 122.055 2.855 RESID 136 (V): HA 4.999 4.999 4.264 0.735 RESID 136 (V): CA 58.707 58.707 60.520 -1.813 RESID 136 (V): CB 31.080 31.080 32.194 -1.114 RESID 136 (V): H 8.856 8.856 8.628 0.228 RESID 137 (N): N 129.009 129.009 125.115 3.894 RESID 137 (N): HA 5.173 5.173 5.193 -0.020 RESID 137 (N): CA 48.083 48.083 51.603 -3.520 RESID 137 (N): CB 35.634 35.634 41.536 -5.902 RESID 137 (N): H 9.390 9.390 8.693 0.697 RESID 138 (Y): N 118.471 118.471 120.709 -2.238 RESID 138 (Y): HA 4.478 4.478 4.380 0.098 RESID 138 (Y): CA 59.799 59.799 61.163 -1.364 RESID 138 (Y): CB 35.535 35.535 37.493 -1.958 RESID 138 (Y): H 8.075 8.075 8.640 -0.565 RESID 139 (E): N 118.535 118.535 119.133 -0.598 RESID 139 (E): HA 3.838 3.838 4.118 -0.280 RESID 139 (E): CA 57.532 57.532 58.864 -1.332 RESID 139 (E): CB 25.940 25.940 28.478 -2.538 RESID 139 (E): H 7.925 7.925 8.120 -0.195 RESID 140 (E): N 119.583 119.583 120.062 -0.479 RESID 140 (E): HA 3.849 3.849 4.179 -0.330 RESID 140 (E): CA 56.082 56.082 58.760 -2.678 RESID 140 (E): CB 26.511 26.511 29.418 -2.907 RESID 140 (E): H 8.664 8.664 8.487 0.177 RESID 141 (F): N 123.810 123.810 120.537 3.273 RESID 141 (F): HA 3.721 3.721 4.218 -0.497 RESID 141 (F): CA 59.092 59.092 61.442 -2.350 RESID 141 (F): CB 37.705 37.705 39.462 -1.757 RESID 141 (F): H 8.395 8.395 8.493 -0.098 RESID 142 (V): N 118.551 118.551 118.817 -0.266 RESID 142 (V): HA 3.092 3.092 3.743 -0.651 RESID 142 (V): CA 64.182 64.182 66.162 -1.980 RESID 142 (V): CB 28.796 28.796 31.458 -2.662 RESID 142 (V): H 8.484 8.484 8.073 0.411 RESID 143 (Q): N 119.672 119.672 118.171 1.501 RESID 143 (Q): HA 3.838 3.838 4.126 -0.288 RESID 143 (Q): CA 56.273 56.273 58.032 -1.758 RESID 143 (Q): CB 24.912 24.912 28.681 -3.769 RESID 143 (Q): H 7.803 7.803 7.547 0.256 RESID 144 (M): N 116.710 116.710 117.709 -0.999 RESID 144 (M): HA 3.943 3.943 4.151 -0.208 RESID 144 (M): CA 55.387 55.387 57.939 -2.552 RESID 144 (M): CB 29.709 29.709 32.243 -2.534 RESID 144 (M): H 7.322 7.322 7.561 -0.239 RESID 145 (M): N 114.879 114.879 117.183 -2.304 RESID 145 (M): HA 4.062 4.062 4.304 -0.242 RESID 145 (M): CA 53.291 53.291 58.325 -5.034 RESID 145 (M): CB 29.253 29.253 32.969 -3.716 RESID 145 (M): H 7.467 7.467 7.649 -0.182 RESID 146 (T): N 108.698 108.698 109.037 -0.339 RESID 146 (T): HA 4.136 4.136 4.380 -0.244 RESID 146 (T): CA 59.201 59.201 61.787 -2.586 RESID 146 (T): CB 67.404 67.404 68.749 -1.345 RESID 146 (T): H 7.551 7.551 7.450 0.101 RESID 147 (A): N 126.669 126.669 124.494 2.175 RESID 147 (A): HA 4.145 4.145 4.414 -0.269 RESID 147 (A): CA 50.073 50.073 51.663 -1.590 RESID 147 (A): CB 16.345 16.345 19.241 -2.897 RESID 147 (A): H 7.596 7.596 7.537 0.059 N HA C CA CB H RESID 3 (Q): -0.762 -0.273 ----- -2.624 ----- -0.231 RESID 4 (L): -2.188 -0.041 ----- -2.950 -2.710 -0.897 RESID 5 (T): -0.505 -0.209 ----- -3.598 -2.087 0.280 RESID 6 (E): 0.104 -0.225 ----- -1.773 -2.945 0.024 RESID 7 (E): 0.261 -0.242 ----- -1.904 -3.284 0.245 RESID 8 (Q): 1.484 -0.451 ----- -1.463 -2.303 -0.307 RESID 9 (I): 0.465 -0.061 ----- -0.793 ----- -0.406 RESID 10 (A): 0.297 -0.195 ----- -2.423 -3.221 0.369 RESID 11 (E): -0.322 -0.269 ----- -1.782 -2.593 -0.199 RESID 12 (F): -3.658 0.287 ----- -2.885 -3.821 0.436 RESID 13 (K): 3.950 -0.004 ----- -2.288 -6.014 1.181 RESID 14 (E): 2.069 -0.311 ----- -2.452 -3.557 0.076 RESID 15 (A): 1.356 -0.356 ----- -1.502 -3.171 0.226 RESID 16 (F): 0.430 -0.941 ----- -0.373 -2.919 0.386 RESID 17 (S): 0.316 -0.389 ----- -2.104 -2.954 0.323 RESID 18 (L): -0.852 -0.284 ----- -2.786 -4.068 -0.139 RESID 19 (F): -1.130 ----- ----- -2.384 ----- -0.493 RESID 20 (D): -2.185 -0.477 ----- -3.397 -4.023 -0.080 RESID 21 (K): 2.900 -0.364 ----- -1.925 -2.673 -0.470 RESID 22 (D): -5.067 -0.280 ----- -4.858 -4.851 -0.350 RESID 23 (G): 1.863 ----- ----- -1.600 ----- -0.527 RESID 24 (D): 0.698 -0.434 ----- -3.551 -4.722 -0.414 RESID 25 (G): 2.971 ----- ----- -2.942 ----- 1.948 RESID 26 (T): -0.656 -0.254 ----- -4.035 -1.958 -1.004 RESID 27 (I): 0.552 0.185 ----- -1.681 -0.748 1.119 RESID 28 (T): -6.943 -0.401 ----- -5.691 -0.172 0.092 RESID 29 (T): -2.842 -0.344 ----- -2.619 -3.295 0.299 RESID 30 (K): -0.635 -0.196 ----- -2.334 -2.557 -1.123 RESID 31 (E): 1.654 -0.205 ----- -2.310 -2.493 0.001 RESID 32 (L): -0.990 -0.239 ----- -2.057 -2.326 0.766 RESID 33 (G): 0.636 ----- ----- -1.522 ----- 0.933 RESID 34 (T): -1.496 -0.079 ----- -1.819 -2.715 0.262 RESID 35 (V): 0.856 -0.388 ----- -1.122 -2.702 -0.213 RESID 36 (M): -1.508 -0.494 ----- 0.045 -3.777 0.612 RESID 37 (R): -0.656 0.209 ----- -2.222 -3.512 0.635 RESID 38 (S): 3.935 ----- ----- ----- ----- 0.192 RESID 39 (L): -0.840 -0.197 ----- -3.802 -3.914 -0.279 RESID 40 (G): 0.777 ----- ----- -2.083 ----- 0.128 RESID 41 (Q): -1.373 -0.253 ----- -3.520 -4.679 0.163 RESID 42 (N): -6.158 -0.127 ----- -2.896 -3.034 -0.142 RESID 44 (T): -2.055 -0.142 ----- -2.543 -1.834 0.591 RESID 45 (E): -0.348 -0.079 ----- -2.433 -3.529 -0.039 RESID 46 (A): -1.185 -0.384 ----- -2.262 -2.932 -0.044 RESID 47 (E): 0.687 -0.333 ----- -2.266 -2.466 -0.989 RESID 48 (L): 0.264 -0.186 ----- -2.330 -2.389 0.730 RESID 49 (Q): 0.932 -0.098 ----- -2.182 -1.992 -0.037 RESID 50 (D): -1.484 -0.288 ----- -1.966 -3.699 0.161 RESID 51 (M): 3.040 -0.159 ----- -1.834 -3.121 0.480 RESID 52 (I): -3.600 -0.369 ----- -2.628 -3.813 -0.025 RESID 53 (N): 2.570 -0.238 ----- -2.651 -3.168 0.268 RESID 54 (E): -1.556 -0.424 ----- -2.144 -4.063 -0.214 RESID 55 (V): -0.464 -0.159 ----- -3.542 -1.927 -0.457 RESID 56 (D): -3.021 -0.139 ----- -4.044 -3.928 -0.390 RESID 57 (A): 2.117 -0.094 ----- -2.577 ----- -0.590 RESID 58 (D): -2.927 -0.215 ----- -4.795 -5.273 -0.044 RESID 59 (G): -0.522 ----- ----- -1.045 ----- -1.226 RESID 60 (N): 0.402 -0.387 ----- -2.355 -5.351 -0.310 RESID 61 (G): 3.304 ----- ----- -2.551 ----- 1.073 RESID 62 (T): -2.570 -0.318 ----- -3.218 -2.176 -0.273 RESID 63 (I): 5.472 0.120 ----- -1.970 -3.725 0.878 RESID 64 (D): 4.116 -0.073 ----- -4.107 -3.043 0.529 RESID 65 (F): 2.376 -0.309 ----- -0.255 ----- 0.650 RESID 67 (E): 2.754 -0.467 ----- -0.700 -2.285 -1.264 RESID 68 (F): 1.254 -0.661 ----- -3.192 -2.075 0.561 RESID 69 (L): 2.344 -0.440 ----- -2.419 -1.315 0.453 RESID 70 (T): -2.143 -0.223 ----- -2.830 -2.529 0.677 RESID 71 (M): 0.007 -0.201 ----- -2.706 -3.070 -0.311 RESID 72 (M): -1.774 -0.343 ----- -3.673 -4.943 0.243 RESID 73 (A): 0.868 -0.380 ----- -1.991 -3.184 0.551 RESID 74 (R): -2.926 -0.323 ----- -2.979 -5.244 -0.493 RESID 75 (K): 1.489 -0.457 ----- -2.589 -3.342 0.079 RESID 76 (M): -1.308 -0.277 ----- -1.750 -2.270 0.398 RESID 77 (K): -1.913 -0.125 ----- -3.194 -6.300 -0.192 RESID 78 (D): 3.725 -0.311 ----- -3.256 -3.279 0.471 RESID 79 (T): 2.694 0.097 ----- -3.195 -0.622 -0.012 RESID 80 (D): 1.514 -0.479 ----- -2.961 -3.336 -0.471 RESID 81 (S): 0.781 -0.722 ----- -2.209 -2.582 -0.541 RESID 82 (E): -0.983 -0.120 ----- -2.094 -2.658 -0.413 RESID 83 (E): 0.936 -0.301 ----- -2.646 -2.377 0.127 RESID 84 (E): -1.230 ----- ----- -4.317 0.953 0.320 RESID 85 (I): -0.272 -0.134 ----- -4.645 -2.183 0.327 RESID 86 (R): 0.894 0.014 ----- -2.377 -2.496 0.386 RESID 87 (E): -0.217 -0.352 ----- -2.155 -3.369 0.212 RESID 88 (A): 0.534 -0.299 ----- -1.960 -3.995 0.685 RESID 89 (F): -0.507 -0.896 ----- -2.356 -3.334 -0.011 RESID 90 (R): -1.423 -0.566 ----- -2.769 -2.402 0.044 RESID 91 (V): -0.076 -0.596 ----- -1.802 -3.389 -0.136 RESID 92 (F): -5.497 -0.356 ----- -3.418 -0.507 -0.715 RESID 93 (D): -0.614 -0.291 ----- -2.543 -3.143 -0.205 RESID 94 (K): 1.084 -0.544 ----- -2.728 -2.919 -0.591 RESID 95 (D): -2.651 -0.354 ----- -3.790 -4.667 0.083 RESID 96 (G): 0.071 ----- ----- -1.720 ----- -0.057 RESID 97 (N): -0.928 -0.145 ----- -3.521 -2.245 -0.271 RESID 98 (G): 5.552 ----- ----- -3.614 ----- 2.317 RESID 99 (Y): 0.344 -0.325 ----- -0.834 -0.831 0.399 RESID 100 (I): 4.731 0.264 ----- -2.417 -1.667 0.971 RESID 101 (S): -0.146 -0.279 ----- -4.608 -0.274 0.420 RESID 102 (A): -2.999 -0.294 ----- -2.155 -3.378 0.526 RESID 103 (A): -2.410 -0.103 ----- -2.351 -2.908 -0.315 RESID 104 (E): 2.080 -0.257 ----- -2.168 -3.945 -0.270 RESID 105 (L): 0.798 0.073 ----- -2.104 -3.004 0.655 RESID 106 (R): 0.554 -0.055 ----- -2.327 -2.739 1.132 RESID 107 (H): -0.273 -0.118 ----- -3.009 -3.220 0.268 RESID 108 (V): 1.428 -0.663 ----- -1.916 -2.720 -0.050 RESID 109 (M): -1.743 -0.372 ----- -2.411 -4.617 0.310 RESID 110 (T): 2.508 -0.706 ----- -0.895 -2.406 0.171 RESID 111 (N): 3.057 -0.246 ----- -2.065 -3.586 0.007 RESID 112 (L): 0.979 -0.180 ----- -2.272 -2.807 0.148 RESID 113 (G): 0.210 ----- ----- -2.273 ----- 0.389 RESID 114 (E): 1.178 -0.284 ----- -3.298 -5.400 -0.023 RESID 115 (K): 0.123 -0.310 ----- -2.777 -3.251 -0.138 RESID 116 (L): 1.972 -0.333 ----- -1.614 -2.858 -0.170 RESID 117 (T): 1.751 ----- ----- -3.352 -1.545 0.530 RESID 118 (D): 0.256 -0.346 ----- -2.082 -4.109 0.014 RESID 119 (E): 0.582 -0.090 ----- -2.018 -3.102 -0.359 RESID 120 (E): 2.196 -0.290 ----- -1.913 -2.255 0.182 RESID 121 (V): 1.268 -0.314 ----- -1.828 -2.942 0.519 RESID 122 (D): -0.228 -0.132 ----- -3.050 -3.229 -0.235 RESID 123 (E): 0.930 -0.267 ----- -1.527 -3.490 0.282 RESID 124 (M): 2.384 -0.366 ----- -2.330 -4.064 -0.178 RESID 125 (I): -2.005 -0.675 ----- -3.214 -3.576 0.226 RESID 126 (R): -1.413 -0.292 ----- -1.971 -2.292 0.388 RESID 127 (E): -1.998 -0.422 ----- -1.901 -2.783 -0.607 RESID 128 (A): -3.385 -0.194 ----- -3.850 -0.929 -0.179 RESID 129 (D): -3.276 -0.678 ----- -2.667 -2.298 -1.013 RESID 130 (I): 6.805 -0.298 ----- -3.095 -2.396 -0.194 RESID 131 (D): -3.779 -0.286 ----- -2.588 -3.729 -0.119 RESID 132 (G): -0.712 ----- ----- -1.380 ----- -0.937 RESID 133 (D): 0.327 -0.223 ----- -3.381 ----- 0.072 RESID 134 (G): 6.076 ----- ----- -2.449 ----- 2.350 RESID 135 (Q): -3.029 -0.348 ----- -3.413 -2.822 0.381 RESID 136 (V): 2.855 0.735 ----- -1.813 -1.114 0.228 RESID 137 (N): 3.894 -0.020 ----- -3.520 -5.902 0.697 RESID 138 (Y): -2.238 0.098 ----- -1.364 -1.958 -0.565 RESID 139 (E): -0.598 -0.280 ----- -1.332 -2.538 -0.195 RESID 140 (E): -0.479 -0.330 ----- -2.678 -2.907 0.177 RESID 141 (F): 3.273 -0.497 ----- -2.350 -1.757 -0.098 RESID 142 (V): -0.266 -0.651 ----- -1.980 -2.662 0.411 RESID 143 (Q): 1.501 -0.288 ----- -1.758 -3.769 0.256 RESID 144 (M): -0.999 -0.208 ----- -2.552 -2.534 -0.239 RESID 145 (M): -2.304 -0.242 ----- -5.034 -3.716 -0.182 RESID 146 (T): -0.339 -0.244 ----- -2.586 -1.345 0.101 RESID 147 (A): 2.175 -0.269 ----- -1.590 -2.897 0.059 DATA CS_STAT_INFO N RMS: 2.319 ppm Count: 144 Average Difference: -0.106 +/- 2.325 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 151 Average Difference: 0.215 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.677 ppm Count: 143 Average Difference: 2.507 +/- 0.940 ppm DATA CS_STAT_INFO CB RMS: 3.198 ppm Count: 126 Average Difference: 2.974 +/- 1.181 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 144 Average Difference: -0.088 +/- 0.569 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.442 120.442 120.660 -0.218 RESID 2 (D): HA 4.453 4.453 4.846 -0.393 RESID 2 (D): CA 51.929 51.929 53.759 -1.830 RESID 2 (D): CB 38.505 38.505 41.972 -3.467 RESID 2 (D): H 8.521 8.521 8.376 0.145 RESID 3 (Q): N 119.769 119.769 119.798 -0.029 RESID 3 (Q): HA 4.218 4.218 4.564 -0.346 RESID 3 (Q): CA 52.686 52.686 55.329 -2.643 RESID 3 (Q): H 8.199 8.199 8.422 -0.223 RESID 4 (L): N 120.939 120.939 124.465 -3.526 RESID 4 (L): HA 4.483 4.483 4.536 -0.053 RESID 4 (L): CA 51.584 51.584 54.450 -2.866 RESID 4 (L): CB 40.561 40.561 43.186 -2.625 RESID 4 (L): H 7.510 7.510 8.408 -0.898 RESID 5 (T): N 112.777 112.777 113.545 -0.768 RESID 5 (T): HA 4.253 4.253 4.443 -0.190 RESID 5 (T): CA 57.873 57.873 61.710 -3.837 RESID 5 (T): CB 68.203 68.203 69.837 -1.634 RESID 5 (T): H 8.576 8.576 8.181 0.395 RESID 6 (E): N 120.254 120.254 120.598 -0.344 RESID 6 (E): HA 3.794 3.794 4.147 -0.353 RESID 6 (E): CA 57.645 57.645 59.050 -1.405 RESID 6 (E): CB 26.286 26.286 29.383 -3.097 RESID 6 (E): H 8.874 8.874 8.737 0.137 RESID 7 (E): N 119.637 119.637 118.798 0.839 RESID 7 (E): HA 3.896 3.896 4.223 -0.327 RESID 7 (E): CA 57.176 57.176 59.086 -1.910 RESID 7 (E): CB 26.054 26.054 29.218 -3.164 RESID 7 (E): H 8.536 8.536 8.514 0.022 RESID 8 (Q): N 120.086 120.086 119.361 0.725 RESID 8 (Q): HA 3.838 3.838 4.243 -0.405 RESID 8 (Q): CA 56.411 56.411 58.121 -1.710 RESID 8 (Q): CB 26.625 26.625 29.245 -2.620 RESID 8 (Q): H 7.499 7.499 7.802 -0.303 RESID 9 (I): N 120.295 120.295 119.754 0.541 RESID 9 (I): HA 3.667 3.667 4.007 -0.340 RESID 9 (I): CA 64.046 64.046 65.166 -1.120 RESID 9 (I): H 8.405 8.405 8.882 -0.477 RESID 10 (A): N 121.503 121.503 120.599 0.904 RESID 10 (A): HA 3.911 3.911 4.182 -0.271 RESID 10 (A): CA 52.657 52.657 55.142 -2.485 RESID 10 (A): CB 14.975 14.975 18.163 -3.188 RESID 10 (A): H 7.949 7.949 7.820 0.129 RESID 11 (E): N 118.352 118.352 119.408 -1.056 RESID 11 (E): HA 3.838 3.838 4.141 -0.303 RESID 11 (E): CA 56.673 56.673 58.695 -2.022 RESID 11 (E): CB 26.968 26.968 29.595 -2.627 RESID 11 (E): H 7.700 7.700 7.710 -0.010 RESID 12 (F): N 117.277 117.277 119.850 -2.573 RESID 12 (F): HA 4.477 4.477 4.342 0.135 RESID 12 (F): CA 59.655 59.655 62.178 -2.523 RESID 12 (F): CB 35.535 35.535 39.074 -3.539 RESID 12 (F): H 8.211 8.211 8.012 0.199 RESID 13 (K): N 122.928 122.928 119.870 3.058 RESID 13 (K): HA 3.925 3.925 4.016 -0.091 RESID 13 (K): CA 57.154 57.154 59.547 -2.393 RESID 13 (K): CB 26.169 26.169 32.083 -5.914 RESID 13 (K): H 8.925 8.925 8.315 0.610 RESID 14 (E): N 119.706 119.706 117.952 1.754 RESID 14 (E): HA 3.858 3.858 4.197 -0.339 RESID 14 (E): CA 56.336 56.336 58.923 -2.587 RESID 14 (E): CB 26.283 26.283 29.915 -3.632 RESID 14 (E): H 7.824 7.824 7.757 0.067 RESID 15 (A): N 123.880 123.880 122.358 1.522 RESID 15 (A): HA 3.867 3.867 4.329 -0.462 RESID 15 (A): CA 52.835 52.835 54.383 -1.548 RESID 15 (A): CB 15.203 15.203 18.679 -3.476 RESID 15 (A): H 8.124 8.124 8.237 -0.113 RESID 16 (F): N 118.972 118.972 118.228 0.744 RESID 16 (F): HA 3.132 3.132 4.238 -1.106 RESID 16 (F): CA 58.983 58.983 59.790 -0.807 RESID 16 (F): CB 36.449 36.449 39.550 -3.101 RESID 16 (F): H 8.446 8.446 8.230 0.216 RESID 17 (S): N 114.737 114.737 115.077 -0.340 RESID 17 (S): HA 3.902 3.902 4.465 -0.563 RESID 17 (S): CA 58.999 58.999 60.653 -1.653 RESID 17 (S): CB 60.436 60.436 63.426 -2.990 RESID 17 (S): H 7.874 7.874 7.743 0.131 RESID 18 (L): N 120.225 120.225 120.232 -0.007 RESID 18 (L): HA 3.785 3.785 3.991 -0.206 RESID 18 (L): CA 54.729 54.729 57.256 -2.527 RESID 18 (L): CB 38.162 38.162 42.080 -3.918 RESID 18 (L): H 7.183 7.183 7.383 -0.200 RESID 19 (F): N 112.357 112.357 111.682 0.675 RESID 19 (F): CA 56.424 56.424 58.953 -2.529 RESID 19 (F): H 6.977 6.977 7.692 -0.715 RESID 20 (D): N 117.274 117.274 119.413 -2.139 RESID 20 (D): HA 4.432 4.432 4.874 -0.442 RESID 20 (D): CA 49.512 49.512 52.714 -3.202 RESID 20 (D): CB 36.677 36.677 40.693 -4.016 RESID 20 (D): H 7.446 7.446 7.755 -0.309 RESID 21 (K): N 124.296 124.296 124.081 0.215 RESID 21 (K): HA 3.838 3.838 4.285 -0.447 RESID 21 (K): CA 55.679 55.679 57.365 -1.686 RESID 21 (K): CB 29.595 29.595 32.105 -2.510 RESID 21 (K): H 7.520 7.520 8.103 -0.583 RESID 22 (D): N 113.761 113.761 118.744 -4.983 RESID 22 (D): HA 4.434 4.434 4.676 -0.242 RESID 22 (D): CA 50.061 50.061 54.595 -4.534 RESID 22 (D): CB 36.563 36.563 41.781 -5.218 RESID 22 (D): H 7.819 7.819 7.787 0.032 RESID 23 (G): N 108.838 108.838 106.954 1.884 RESID 23 (G): CA 44.305 44.305 45.538 -1.233 RESID 23 (G): H 7.497 7.497 8.311 -0.814 RESID 24 (D): N 120.790 120.790 120.685 0.105 RESID 24 (D): HA 4.350 4.350 4.706 -0.356 RESID 24 (D): CA 50.853 50.853 53.575 -2.721 RESID 24 (D): CB 37.363 37.363 41.830 -4.467 RESID 24 (D): H 8.312 8.312 8.246 0.066 RESID 25 (G): N 112.499 112.499 109.333 3.166 RESID 25 (G): CA 42.420 42.420 45.274 -2.854 RESID 25 (G): H 10.352 10.352 8.807 1.545 RESID 26 (T): N 111.781 111.781 109.875 1.906 RESID 26 (T): HA 5.316 5.316 5.757 -0.441 RESID 26 (T): CA 56.878 56.878 59.655 -2.777 RESID 26 (T): CB 70.031 70.031 72.634 -2.603 RESID 26 (T): H 8.018 8.018 8.154 -0.136 RESID 27 (I): N 126.162 126.162 124.574 1.588 RESID 27 (I): HA 4.658 4.658 4.516 0.142 RESID 27 (I): CA 58.477 58.477 60.245 -1.768 RESID 27 (I): CB 37.572 37.572 39.615 -2.043 RESID 27 (I): H 9.769 9.769 8.524 1.245 RESID 28 (T): N 116.311 116.311 122.939 -6.628 RESID 28 (T): HA 4.669 4.669 4.989 -0.320 RESID 28 (T): CA 56.878 56.878 61.934 -5.056 RESID 28 (T): CB 69.688 69.688 69.798 -0.110 RESID 28 (T): H 8.302 8.302 8.760 -0.458 RESID 29 (T): N 112.465 112.465 116.113 -3.648 RESID 29 (T): HA 3.633 3.633 3.947 -0.314 RESID 29 (T): CA 63.820 63.820 66.449 -2.629 RESID 29 (T): CB 65.160 65.160 68.514 -3.354 RESID 29 (T): H 9.078 9.078 8.840 0.238 RESID 30 (K): N 120.792 120.792 121.230 -0.438 RESID 30 (K): HA 3.955 3.955 4.150 -0.195 RESID 30 (K): CA 56.569 56.569 59.296 -2.727 RESID 30 (K): CB 29.595 29.595 32.073 -2.478 RESID 30 (K): H 7.467 7.467 8.492 -1.025 RESID 31 (E): N 121.359 121.359 119.506 1.853 RESID 31 (E): HA 3.906 3.906 4.145 -0.239 RESID 31 (E): CA 56.677 56.677 58.989 -2.312 RESID 31 (E): CB 27.082 27.082 29.367 -2.285 RESID 31 (E): H 7.574 7.574 7.630 -0.056 RESID 32 (L): N 120.087 120.087 121.145 -1.058 RESID 32 (L): HA 4.057 4.057 4.334 -0.277 RESID 32 (L): CA 55.572 55.572 57.759 -2.187 RESID 32 (L): CB 39.852 39.852 42.103 -2.251 RESID 32 (L): H 8.712 8.712 8.012 0.700 RESID 33 (G): N 105.634 105.634 105.063 0.571 RESID 33 (G): CA 45.637 45.637 47.184 -1.547 RESID 33 (G): H 8.696 8.696 7.779 0.917 RESID 34 (T): N 117.265 117.265 118.458 -1.193 RESID 34 (T): HA 3.810 3.810 3.970 -0.160 RESID 34 (T): CA 64.259 64.259 66.353 -2.094 RESID 34 (T): CB 66.033 66.033 68.681 -2.648 RESID 34 (T): H 7.785 7.785 7.566 0.219 RESID 35 (V): N 121.498 121.498 120.443 1.055 RESID 35 (V): HA 3.401 3.401 3.789 -0.388 RESID 35 (V): CA 64.308 64.308 65.278 -0.969 RESID 35 (V): CB 28.796 28.796 31.373 -2.578 RESID 35 (V): H 7.268 7.268 7.400 -0.132 RESID 36 (M): N 117.302 117.302 118.509 -1.207 RESID 36 (M): HA 3.842 3.842 4.251 -0.409 RESID 36 (M): CA 56.606 56.606 58.392 -1.786 RESID 36 (M): CB 28.453 28.453 32.669 -4.216 RESID 36 (M): H 8.487 8.487 7.636 0.851 RESID 37 (R): N 118.262 118.262 118.409 -0.147 RESID 37 (R): HA 4.657 4.657 4.422 0.235 RESID 37 (R): CA 56.480 56.480 58.563 -2.083 RESID 37 (R): CB 26.740 26.740 30.266 -3.526 RESID 37 (R): H 8.330 8.330 7.925 0.405 RESID 38 (S): N 117.873 117.873 113.155 4.718 RESID 38 (S): H 7.815 7.815 7.707 0.108 RESID 39 (L): N 117.970 117.970 119.452 -1.482 RESID 39 (L): HA 4.072 4.072 4.327 -0.255 RESID 39 (L): CA 51.438 51.438 55.153 -3.715 RESID 39 (L): CB 38.162 38.162 42.351 -4.189 RESID 39 (L): H 7.326 7.326 7.060 0.266 RESID 40 (G): N 106.755 106.755 105.909 0.846 RESID 40 (G): CA 42.664 42.664 44.802 -2.138 RESID 40 (G): H 7.636 7.636 7.787 -0.151 RESID 41 (Q): N 118.316 118.316 119.214 -0.898 RESID 41 (Q): HA 4.285 4.285 4.584 -0.299 RESID 41 (Q): CA 50.853 50.853 54.342 -3.489 RESID 41 (Q): CB 27.311 27.311 31.927 -4.616 RESID 41 (Q): H 7.827 7.827 7.627 0.200 RESID 42 (N): N 115.866 115.866 122.343 -6.477 RESID 42 (N): HA 5.013 5.013 5.052 -0.039 RESID 42 (N): CA 48.562 48.562 51.428 -2.866 RESID 42 (N): CB 36.318 36.318 38.839 -2.521 RESID 42 (N): H 8.557 8.557 8.642 -0.085 RESID 44 (T): N 113.035 113.035 113.656 -0.621 RESID 44 (T): HA 4.296 4.296 4.629 -0.333 RESID 44 (T): CA 57.922 57.922 59.199 -1.276 RESID 44 (T): CB 68.317 68.317 71.903 -3.586 RESID 44 (T): H 8.694 8.694 7.857 0.837 RESID 45 (E): N 120.283 120.283 121.477 -1.194 RESID 45 (E): HA 3.896 3.896 4.038 -0.142 RESID 45 (E): CA 57.356 57.356 59.446 -2.090 RESID 45 (E): CB 25.716 25.716 29.201 -3.485 RESID 45 (E): H 8.687 8.687 8.960 -0.273 RESID 46 (A): N 120.685 120.685 120.694 -0.009 RESID 46 (A): HA 3.870 3.870 4.184 -0.314 RESID 46 (A): CA 52.316 52.316 54.797 -2.481 RESID 46 (A): CB 15.089 15.089 18.444 -3.355 RESID 46 (A): H 8.153 8.153 8.231 -0.078 RESID 47 (E): N 118.546 118.546 119.386 -0.840 RESID 47 (E): HA 3.859 3.859 4.115 -0.256 RESID 47 (E): CA 56.508 56.508 58.526 -2.018 RESID 47 (E): CB 26.740 26.740 28.951 -2.211 RESID 47 (E): H 7.554 7.554 7.653 -0.099 RESID 48 (L): N 120.085 120.085 121.475 -1.390 RESID 48 (L): HA 3.940 3.940 3.999 -0.059 RESID 48 (L): CA 55.368 55.368 59.188 -3.820 RESID 48 (L): CB 39.419 39.419 41.928 -2.509 RESID 48 (L): H 8.247 8.247 8.100 0.147 RESID 49 (Q): N 118.119 118.119 116.361 1.758 RESID 49 (Q): HA 3.913 3.913 3.993 -0.080 RESID 49 (Q): CA 56.703 56.703 58.858 -2.155 RESID 49 (Q): CB 26.397 26.397 28.516 -2.119 RESID 49 (Q): H 7.891 7.891 7.709 0.182 RESID 50 (D): N 119.263 119.263 121.072 -1.809 RESID 50 (D): HA 4.179 4.179 4.448 -0.269 RESID 50 (D): CA 54.876 54.876 56.833 -1.957 RESID 50 (D): CB 37.248 37.248 41.041 -3.793 RESID 50 (D): H 7.803 7.803 7.556 0.247 RESID 51 (M): N 120.178 120.178 117.400 2.778 RESID 51 (M): HA 3.966 3.966 4.180 -0.214 RESID 51 (M): CA 57.074 57.074 58.793 -1.719 RESID 51 (M): CB 29.975 29.975 33.269 -3.294 RESID 51 (M): H 7.831 7.831 8.053 -0.222 RESID 52 (I): N 116.856 116.856 120.292 -3.436 RESID 52 (I): HA 3.348 3.348 3.728 -0.380 RESID 52 (I): CA 61.675 61.675 63.778 -2.103 RESID 52 (I): CB 33.822 33.822 37.568 -3.746 RESID 52 (I): H 7.703 7.703 7.652 0.051 RESID 53 (N): N 117.417 117.417 114.804 2.613 RESID 53 (N): HA 4.253 4.253 4.495 -0.242 RESID 53 (N): CA 53.041 53.041 55.653 -2.612 RESID 53 (N): CB 35.078 35.078 38.313 -3.235 RESID 53 (N): H 8.187 8.187 7.949 0.238 RESID 54 (E): N 116.996 116.996 118.302 -1.306 RESID 54 (E): HA 3.859 3.859 4.216 -0.357 RESID 54 (E): CA 55.874 55.874 58.398 -2.524 RESID 54 (E): CB 26.397 26.397 30.409 -4.012 RESID 54 (E): H 7.391 7.391 7.468 -0.077 RESID 55 (V): N 114.596 114.596 114.178 0.418 RESID 55 (V): HA 3.987 3.987 4.149 -0.162 RESID 55 (V): CA 58.945 58.945 62.617 -3.671 RESID 55 (V): CB 30.738 30.738 32.688 -1.950 RESID 55 (V): H 7.151 7.151 7.517 -0.366 RESID 56 (D): N 119.670 119.670 122.490 -2.820 RESID 56 (D): HA 4.317 4.317 4.513 -0.196 RESID 56 (D): CA 51.356 51.356 55.653 -4.297 RESID 56 (D): CB 37.591 37.591 41.072 -3.481 RESID 56 (D): H 7.913 7.913 8.287 -0.374 RESID 57 (A): N 131.491 131.491 128.870 2.621 RESID 57 (A): HA 4.101 4.101 4.164 -0.063 RESID 57 (A): CA 51.183 51.183 53.721 -2.538 RESID 57 (A): H 8.126 8.126 8.719 -0.593 RESID 58 (D): N 114.255 114.255 117.898 -3.643 RESID 58 (D): HA 4.434 4.434 4.660 -0.226 RESID 58 (D): CA 49.960 49.960 54.697 -4.737 RESID 58 (D): CB 36.563 36.563 41.453 -4.889 RESID 58 (D): H 8.130 8.130 8.277 -0.147 RESID 59 (G): N 108.987 108.987 107.239 1.748 RESID 59 (G): CA 44.296 44.296 45.354 -1.058 RESID 59 (G): H 7.504 7.504 8.612 -1.108 RESID 60 (N): N 118.770 118.770 118.554 0.216 RESID 60 (N): HA 4.429 4.429 4.846 -0.417 RESID 60 (N): CA 49.859 49.859 52.916 -3.057 RESID 60 (N): CB 34.507 34.507 40.416 -5.909 RESID 60 (N): H 8.095 8.095 8.655 -0.560 RESID 61 (G): N 112.773 112.773 110.205 2.568 RESID 61 (G): CA 42.712 42.712 45.472 -2.760 RESID 61 (G): H 10.280 10.280 9.034 1.246 RESID 62 (T): N 108.117 108.117 111.040 -2.923 RESID 62 (T): HA 4.672 4.672 4.922 -0.250 RESID 62 (T): CA 56.878 56.878 60.103 -3.225 RESID 62 (T): CB 69.688 69.688 71.697 -2.009 RESID 62 (T): H 7.475 7.475 7.738 -0.263 RESID 63 (I): N 122.642 122.642 122.217 0.425 RESID 63 (I): HA 4.796 4.796 4.397 0.399 RESID 63 (I): CA 57.812 57.812 60.030 -2.218 RESID 63 (I): CB 37.363 37.363 41.121 -3.758 RESID 63 (I): H 8.449 8.449 8.251 0.198 RESID 64 (D): N 128.633 128.633 126.289 2.344 RESID 64 (D): HA 5.316 5.316 5.296 0.020 RESID 64 (D): CA 49.280 49.280 53.195 -3.915 RESID 64 (D): CB 39.761 39.761 43.571 -3.810 RESID 64 (D): H 9.011 9.011 8.460 0.551 RESID 65 (F): N 118.892 118.892 120.502 -1.610 RESID 65 (F): HA 3.767 3.767 4.395 -0.628 RESID 65 (F): CA 60.213 60.213 62.245 -2.032 RESID 65 (F): H 8.766 8.766 8.678 0.088 RESID 67 (E): N 118.675 118.675 114.872 3.803 RESID 67 (E): HA 3.837 3.837 4.222 -0.385 RESID 67 (E): CA 56.605 56.605 56.985 -0.380 RESID 67 (E): CB 26.397 26.397 28.354 -1.957 RESID 67 (E): H 7.487 7.487 8.723 -1.236 RESID 68 (F): N 123.182 123.182 122.023 1.159 RESID 68 (F): HA 3.668 3.668 4.120 -0.452 RESID 68 (F): CA 58.429 58.429 61.769 -3.340 RESID 68 (F): CB 37.591 37.591 39.294 -1.703 RESID 68 (F): H 8.066 8.066 7.527 0.539 RESID 69 (L): N 119.530 119.530 114.173 5.357 RESID 69 (L): HA 3.955 3.955 3.929 0.026 RESID 69 (L): CA 54.774 54.774 56.455 -1.681 RESID 69 (L): CB 39.419 39.419 40.026 -0.607 RESID 69 (L): H 8.672 8.672 7.624 1.048 RESID 70 (T): N 113.765 113.765 116.082 -2.317 RESID 70 (T): HA 3.806 3.806 3.917 -0.111 RESID 70 (T): CA 63.861 63.861 66.241 -2.380 RESID 70 (T): CB 66.147 66.147 68.524 -2.377 RESID 70 (T): H 7.909 7.909 7.465 0.444 RESID 71 (M): N 119.518 119.518 119.271 0.247 RESID 71 (M): HA 3.881 3.881 4.160 -0.279 RESID 71 (M): CA 56.106 56.106 56.474 -0.368 RESID 71 (M): CB 29.595 29.595 32.452 -2.857 RESID 71 (M): H 7.120 7.120 7.335 -0.215 RESID 72 (M): N 116.280 116.280 117.884 -1.604 RESID 72 (M): HA 3.817 3.817 4.080 -0.263 RESID 72 (M): CA 55.111 55.111 58.678 -3.567 RESID 72 (M): CB 27.892 27.892 32.758 -4.866 RESID 72 (M): H 7.737 7.737 7.425 0.312 RESID 73 (A): N 119.984 119.984 117.469 2.515 RESID 73 (A): HA 3.838 3.838 4.154 -0.316 RESID 73 (A): CA 51.812 51.812 53.560 -1.748 RESID 73 (A): CB 15.203 15.203 18.375 -3.172 RESID 73 (A): H 8.322 8.322 7.498 0.824 RESID 74 (R): N 116.354 116.354 118.813 -2.459 RESID 74 (R): HA 3.838 3.838 4.144 -0.306 RESID 74 (R): CA 55.957 55.957 58.840 -2.883 RESID 74 (R): CB 25.255 25.255 30.514 -5.259 RESID 74 (R): H 7.264 7.264 7.387 -0.123 RESID 75 (K): N 120.084 120.084 118.599 1.485 RESID 75 (K): HA 3.948 3.948 4.501 -0.553 RESID 75 (K): CA 54.859 54.859 57.483 -2.624 RESID 75 (K): CB 28.681 28.681 31.837 -3.156 RESID 75 (K): H 7.756 7.756 7.916 -0.160 RESID 76 (M): N 117.139 117.139 118.442 -1.303 RESID 76 (M): HA 4.168 4.168 4.317 -0.149 RESID 76 (M): CA 54.704 54.704 56.540 -1.836 RESID 76 (M): CB 30.052 30.052 32.763 -2.711 RESID 76 (M): H 7.985 7.985 7.658 0.327 RESID 77 (K): N 116.614 116.614 115.978 0.636 RESID 77 (K): HA 4.221 4.221 4.468 -0.247 RESID 77 (K): CA 53.184 53.184 55.997 -2.813 RESID 77 (K): CB 26.283 26.283 32.172 -5.889 RESID 77 (K): H 7.275 7.275 7.387 -0.112 RESID 78 (D): N 123.187 123.187 120.696 2.491 RESID 78 (D): HA 4.451 4.451 4.740 -0.289 RESID 78 (D): CA 51.732 51.732 55.489 -3.756 RESID 78 (D): CB 38.391 38.391 41.507 -3.116 RESID 78 (D): H 8.181 8.181 7.851 0.330 RESID 79 (T): N 114.325 114.325 111.490 2.835 RESID 79 (T): HA 4.034 4.034 3.936 0.098 RESID 79 (T): CA 61.322 61.322 64.575 -3.253 RESID 79 (T): CB 66.147 66.147 66.740 -0.593 RESID 79 (T): H 8.377 8.377 8.363 0.014 RESID 80 (D): N 120.844 120.844 119.508 1.336 RESID 80 (D): HA 4.305 4.305 4.799 -0.494 RESID 80 (D): CA 51.672 51.672 54.848 -3.176 RESID 80 (D): CB 37.591 37.591 40.794 -3.203 RESID 80 (D): H 8.223 8.223 8.664 -0.441 RESID 81 (S): N 115.729 115.729 114.679 1.050 RESID 81 (S): HA 3.911 3.911 4.425 -0.514 RESID 81 (S): CA 57.939 57.939 60.121 -2.182 RESID 81 (S): CB 60.664 60.664 62.943 -2.279 RESID 81 (S): H 7.785 7.785 8.371 -0.586 RESID 82 (E): N 121.960 121.960 122.118 -0.158 RESID 82 (E): HA 3.896 3.896 4.207 -0.311 RESID 82 (E): CA 56.829 56.829 58.705 -1.876 RESID 82 (E): CB 26.625 26.625 29.490 -2.865 RESID 82 (E): H 8.208 8.208 8.374 -0.166 RESID 83 (E): N 118.040 118.040 116.973 1.067 RESID 83 (E): HA 3.838 3.838 4.179 -0.341 RESID 83 (E): CA 55.945 55.945 58.460 -2.515 RESID 83 (E): CB 26.832 26.832 29.241 -2.409 RESID 83 (E): H 7.898 7.898 7.787 0.111 RESID 84 (E): N 118.825 118.825 119.864 -1.039 RESID 84 (E): CA 54.758 54.758 58.649 -3.891 RESID 84 (E): CB 30.852 30.852 29.888 0.964 RESID 84 (E): H 8.154 8.154 7.740 0.414 RESID 85 (I): N 119.310 119.310 119.038 0.272 RESID 85 (I): HA 3.767 3.767 3.829 -0.062 RESID 85 (I): CA 59.858 59.858 64.352 -4.494 RESID 85 (I): CB 35.649 35.649 37.568 -1.919 RESID 85 (I): H 7.793 7.793 7.495 0.298 RESID 86 (R): N 120.640 120.640 120.469 0.171 RESID 86 (R): HA 3.925 3.925 4.118 -0.193 RESID 86 (R): CA 57.265 57.265 59.758 -2.494 RESID 86 (R): CB 26.854 26.854 29.428 -2.574 RESID 86 (R): H 8.177 8.177 7.725 0.452 RESID 87 (E): N 119.448 119.448 119.544 -0.096 RESID 87 (E): HA 3.852 3.852 4.264 -0.412 RESID 87 (E): CA 56.643 56.643 58.892 -2.249 RESID 87 (E): CB 26.054 26.054 29.130 -3.076 RESID 87 (E): H 7.828 7.828 8.206 -0.378 RESID 88 (A): N 122.592 122.592 122.049 0.543 RESID 88 (A): HA 4.028 4.028 4.333 -0.305 RESID 88 (A): CA 52.596 52.596 54.472 -1.876 RESID 88 (A): CB 14.632 14.632 18.458 -3.826 RESID 88 (A): H 8.283 8.283 7.566 0.717 RESID 89 (F): N 119.245 119.245 119.317 -0.072 RESID 89 (F): HA 3.114 3.114 4.045 -0.931 RESID 89 (F): CA 59.545 59.545 61.975 -2.430 RESID 89 (F): CB 36.335 36.335 39.603 -3.268 RESID 89 (F): H 8.423 8.423 8.026 0.397 RESID 90 (R): N 117.455 117.455 118.615 -1.160 RESID 90 (R): HA 3.849 3.849 4.403 -0.554 RESID 90 (R): CA 56.313 56.313 58.979 -2.666 RESID 90 (R): CB 27.197 27.197 29.838 -2.641 RESID 90 (R): H 7.840 7.840 7.851 -0.011 RESID 91 (V): N 118.698 118.698 118.714 -0.016 RESID 91 (V): HA 3.252 3.252 3.830 -0.578 RESID 91 (V): CA 63.333 63.333 64.475 -1.141 RESID 91 (V): CB 28.110 28.110 31.158 -3.048 RESID 91 (V): H 7.262 7.262 7.442 -0.180 RESID 92 (F): N 112.495 112.495 118.190 -5.695 RESID 92 (F): HA 3.934 3.934 4.370 -0.436 RESID 92 (F): CA 57.181 57.181 60.635 -3.454 RESID 92 (F): CB 39.419 39.419 39.821 -0.402 RESID 92 (F): H 6.693 6.693 7.619 -0.926 RESID 93 (D): N 117.214 117.214 118.204 -0.990 RESID 93 (D): HA 4.434 4.434 4.709 -0.275 RESID 93 (D): CA 49.781 49.781 52.067 -2.286 RESID 93 (D): CB 36.449 36.449 39.386 -2.938 RESID 93 (D): H 7.954 7.954 8.002 -0.048 RESID 94 (K): N 125.565 125.565 124.620 0.945 RESID 94 (K): HA 3.779 3.779 4.339 -0.560 RESID 94 (K): CA 55.679 55.679 58.676 -2.997 RESID 94 (K): CB 29.595 29.595 32.565 -2.970 RESID 94 (K): H 7.671 7.671 8.150 -0.479 RESID 95 (D): N 114.041 114.041 116.400 -2.359 RESID 95 (D): HA 4.408 4.408 4.762 -0.354 RESID 95 (D): CA 50.213 50.213 53.807 -3.594 RESID 95 (D): CB 36.563 36.563 41.121 -4.558 RESID 95 (D): H 7.944 7.944 8.013 -0.069 RESID 96 (G): N 108.849 108.849 107.492 1.357 RESID 96 (G): CA 44.199 44.199 45.889 -1.690 RESID 96 (G): H 7.529 7.529 8.004 -0.475 RESID 97 (N): N 119.410 119.410 119.169 0.241 RESID 97 (N): HA 4.424 4.424 4.644 -0.220 RESID 97 (N): CA 49.683 49.683 53.525 -3.842 RESID 97 (N): CB 36.563 36.563 38.837 -2.274 RESID 97 (N): H 8.234 8.234 8.385 -0.151 RESID 98 (G): N 112.073 112.073 106.543 5.530 RESID 98 (G): CA 42.176 42.176 45.971 -3.795 RESID 98 (G): H 10.298 10.298 8.190 2.108 RESID 99 (Y): N 116.011 116.011 118.101 -2.090 RESID 99 (Y): HA 4.818 4.818 4.886 -0.068 RESID 99 (Y): CA 53.681 53.681 56.515 -2.834 RESID 99 (Y): CB 39.875 39.875 42.345 -2.470 RESID 99 (Y): H 7.497 7.497 7.589 -0.092 RESID 100 (I): N 126.793 126.793 121.567 5.226 RESID 100 (I): HA 4.423 4.423 4.250 0.173 RESID 100 (I): CA 58.629 58.629 60.717 -2.088 RESID 100 (I): CB 35.748 35.748 38.471 -2.723 RESID 100 (I): H 9.833 9.833 8.707 1.126 RESID 101 (S): N 123.825 123.825 123.640 0.185 RESID 101 (S): HA 4.657 4.657 4.601 0.056 RESID 101 (S): CA 53.060 53.060 57.756 -4.696 RESID 101 (S): CB 64.091 64.091 64.645 -0.554 RESID 101 (S): H 8.870 8.870 8.610 0.260 RESID 102 (A): N 122.909 122.909 128.026 -5.117 RESID 102 (A): HA 3.764 3.764 4.113 -0.349 RESID 102 (A): CA 53.050 53.050 54.702 -1.652 RESID 102 (A): CB 14.975 14.975 18.683 -3.708 RESID 102 (A): H 9.209 9.209 9.051 0.158 RESID 103 (A): N 118.692 118.692 120.290 -1.598 RESID 103 (A): HA 3.874 3.874 3.987 -0.113 RESID 103 (A): CA 52.485 52.485 54.940 -2.455 RESID 103 (A): CB 15.203 15.203 18.440 -3.237 RESID 103 (A): H 8.146 8.146 7.890 0.256 RESID 104 (E): N 120.098 120.098 118.701 1.397 RESID 104 (E): HA 3.863 3.863 4.396 -0.533 RESID 104 (E): CA 56.575 56.575 58.834 -2.259 RESID 104 (E): CB 25.369 25.369 29.573 -4.204 RESID 104 (E): H 7.832 7.832 8.004 -0.172 RESID 105 (L): N 121.466 121.466 120.779 0.687 RESID 105 (L): HA 4.116 4.116 3.999 0.117 RESID 105 (L): CA 55.696 55.696 57.774 -2.078 RESID 105 (L): CB 38.962 38.962 41.957 -2.995 RESID 105 (L): H 8.300 8.300 7.452 0.848 RESID 106 (R): N 118.978 118.978 118.684 0.294 RESID 106 (R): HA 3.852 3.852 3.935 -0.083 RESID 106 (R): CA 57.434 57.434 59.181 -1.746 RESID 106 (R): CB 27.084 27.084 29.566 -2.482 RESID 106 (R): H 8.882 8.882 7.759 1.123 RESID 107 (H): N 118.543 118.543 118.538 0.005 RESID 107 (H): HA 4.200 4.200 4.288 -0.088 RESID 107 (H): CA 56.825 56.825 59.743 -2.918 RESID 107 (H): CB 26.740 26.740 29.395 -2.655 RESID 107 (H): H 7.991 7.991 7.635 0.356 RESID 108 (V): N 118.687 118.687 118.492 0.195 RESID 108 (V): HA 3.092 3.092 3.745 -0.653 RESID 108 (V): CA 64.210 64.210 66.121 -1.911 RESID 108 (V): CB 28.910 28.910 31.574 -2.664 RESID 108 (V): H 7.425 7.425 7.438 -0.013 RESID 109 (M): N 115.725 115.725 117.918 -2.193 RESID 109 (M): HA 3.944 3.944 4.285 -0.341 RESID 109 (M): CA 55.212 55.212 57.721 -2.509 RESID 109 (M): CB 27.425 27.425 32.115 -4.690 RESID 109 (M): H 7.972 7.972 7.664 0.308 RESID 110 (T): N 116.999 116.999 115.266 1.733 RESID 110 (T): HA 3.852 3.852 4.482 -0.630 RESID 110 (T): CA 63.918 63.918 64.687 -0.769 RESID 110 (T): CB 65.844 65.844 68.633 -2.789 RESID 110 (T): H 8.691 8.691 8.566 0.125 RESID 111 (N): N 123.893 123.893 120.820 3.073 RESID 111 (N): HA 4.241 4.241 4.612 -0.371 RESID 111 (N): CA 52.949 52.949 55.536 -2.587 RESID 111 (N): CB 34.964 34.964 38.445 -3.481 RESID 111 (N): H 7.911 7.911 8.017 -0.106 RESID 112 (L): N 119.244 119.244 117.398 1.846 RESID 112 (L): HA 4.072 4.072 4.235 -0.163 RESID 112 (L): CA 52.901 52.901 54.845 -1.944 RESID 112 (L): CB 39.533 39.533 41.915 -2.382 RESID 112 (L): H 7.618 7.618 7.800 -0.182 RESID 113 (G): N 107.263 107.263 106.508 0.755 RESID 113 (G): CA 42.437 42.437 44.885 -2.448 RESID 113 (G): H 7.743 7.743 7.435 0.308 RESID 114 (E): N 120.073 120.073 118.973 1.100 RESID 114 (E): HA 4.290 4.290 4.585 -0.295 RESID 114 (E): CA 51.526 51.526 54.906 -3.380 RESID 114 (E): CB 27.539 27.539 32.716 -5.177 RESID 114 (E): H 7.857 7.857 7.768 0.089 RESID 115 (K): N 124.142 124.142 124.012 0.130 RESID 115 (K): HA 4.220 4.220 4.524 -0.304 RESID 115 (K): CA 52.894 52.894 55.664 -2.770 RESID 115 (K): CB 29.481 29.481 32.628 -3.147 RESID 115 (K): H 8.377 8.377 8.521 -0.144 RESID 116 (L): N 125.240 125.240 123.011 2.229 RESID 116 (L): HA 4.472 4.472 4.809 -0.337 RESID 116 (L): CA 51.438 51.438 52.976 -1.538 RESID 116 (L): CB 40.675 40.675 43.835 -3.160 RESID 116 (L): H 8.002 8.002 8.159 -0.157 RESID 117 (T): N 113.520 113.520 111.671 1.849 RESID 117 (T): CA 57.922 57.922 61.250 -3.328 RESID 117 (T): CB 68.352 68.352 69.937 -1.585 RESID 117 (T): H 8.927 8.927 8.397 0.530 RESID 118 (D): N 120.859 120.859 121.123 -0.264 RESID 118 (D): HA 4.043 4.043 4.400 -0.357 RESID 118 (D): CA 55.165 55.165 57.038 -1.873 RESID 118 (D): CB 36.774 36.774 40.849 -4.075 RESID 118 (D): H 8.754 8.754 8.781 -0.027 RESID 119 (E): N 119.112 119.112 118.365 0.747 RESID 119 (E): HA 3.927 3.927 4.015 -0.088 RESID 119 (E): CA 57.190 57.190 59.077 -1.887 RESID 119 (E): CB 26.283 26.283 29.370 -3.087 RESID 119 (E): H 8.507 8.507 8.818 -0.311 RESID 120 (E): N 120.059 120.059 117.997 2.062 RESID 120 (E): HA 3.858 3.858 4.150 -0.292 RESID 120 (E): CA 56.459 56.459 58.361 -1.902 RESID 120 (E): CB 27.517 27.517 29.866 -2.349 RESID 120 (E): H 7.809 7.809 7.626 0.183 RESID 121 (V): N 120.512 120.512 119.519 0.993 RESID 121 (V): HA 3.472 3.472 3.742 -0.270 RESID 121 (V): CA 64.082 64.082 66.108 -2.026 RESID 121 (V): CB 28.567 28.567 31.736 -3.169 RESID 121 (V): H 7.898 7.898 7.220 0.678 RESID 122 (D): N 119.857 119.857 119.956 -0.099 RESID 122 (D): HA 4.168 4.168 4.319 -0.151 RESID 122 (D): CA 54.906 54.906 57.815 -2.909 RESID 122 (D): CB 37.477 37.477 40.850 -3.373 RESID 122 (D): H 7.897 7.897 7.892 0.005 RESID 123 (E): N 119.630 119.630 118.071 1.559 RESID 123 (E): HA 3.838 3.838 4.084 -0.246 RESID 123 (E): CA 57.077 57.077 58.695 -1.618 RESID 123 (E): CB 26.169 26.169 29.556 -3.387 RESID 123 (E): H 7.963 7.963 7.639 0.324 RESID 124 (M): N 119.144 119.144 117.049 2.095 RESID 124 (M): HA 3.859 3.859 4.212 -0.353 RESID 124 (M): CA 56.508 56.508 58.776 -2.268 RESID 124 (M): CB 29.253 29.253 33.334 -4.080 RESID 124 (M): H 7.631 7.631 7.757 -0.126 RESID 125 (I): N 117.557 117.557 119.373 -1.816 RESID 125 (I): HA 3.284 3.284 3.964 -0.680 RESID 125 (I): CA 61.139 61.139 64.183 -3.045 RESID 125 (I): CB 34.050 34.050 37.644 -3.594 RESID 125 (I): H 7.669 7.669 7.450 0.219 RESID 126 (R): N 118.414 118.414 119.817 -1.403 RESID 126 (R): HA 3.858 3.858 4.157 -0.299 RESID 126 (R): CA 56.802 56.802 58.756 -1.954 RESID 126 (R): CB 27.425 27.425 29.735 -2.310 RESID 126 (R): H 7.952 7.952 7.524 0.428 RESID 127 (E): N 116.143 116.143 117.819 -1.676 RESID 127 (E): HA 3.858 3.858 4.286 -0.428 RESID 127 (E): CA 56.215 56.215 57.956 -1.741 RESID 127 (E): CB 27.197 27.197 29.941 -2.744 RESID 127 (E): H 7.294 7.294 7.997 -0.703 RESID 128 (A): N 116.994 116.994 119.893 -2.899 RESID 128 (A): HA 4.453 4.453 4.387 0.066 RESID 128 (A): CA 48.172 48.172 52.148 -3.976 RESID 128 (A): CB 19.772 19.772 20.656 -0.884 RESID 128 (A): H 7.110 7.110 7.255 -0.145 RESID 129 (D): N 117.846 117.846 121.421 -3.575 RESID 129 (D): HA 4.442 4.442 5.131 -0.689 RESID 129 (D): CA 51.633 51.633 54.465 -2.832 RESID 129 (D): CB 38.505 38.505 40.825 -2.320 RESID 129 (D): H 7.508 7.508 8.578 -1.070 RESID 130 (I): N 128.118 128.118 121.574 6.544 RESID 130 (I): HA 3.750 3.750 4.030 -0.280 RESID 130 (I): CA 60.583 60.583 63.755 -3.172 RESID 130 (I): CB 35.763 35.763 38.075 -2.312 RESID 130 (I): H 8.168 8.168 8.403 -0.235 RESID 131 (D): N 116.572 116.572 118.764 -2.192 RESID 131 (D): HA 4.296 4.296 4.613 -0.317 RESID 131 (D): CA 51.122 51.122 53.409 -2.287 RESID 131 (D): CB 37.477 37.477 40.483 -3.006 RESID 131 (D): H 8.136 8.136 8.166 -0.030 RESID 132 (G): N 108.411 108.411 108.954 -0.543 RESID 132 (G): CA 44.507 44.507 46.101 -1.594 RESID 132 (G): H 7.460 7.460 8.192 -0.732 RESID 133 (D): N 120.424 120.424 119.532 0.892 RESID 133 (D): HA 4.296 4.296 4.451 -0.155 RESID 133 (D): CA 50.853 50.853 53.560 -2.707 RESID 133 (D): H 8.177 8.177 8.103 0.074 RESID 134 (G): N 112.396 112.396 109.145 3.251 RESID 134 (G): CA 43.053 43.053 45.223 -2.170 RESID 134 (G): H 10.043 10.043 8.067 1.976 RESID 135 (Q): N 115.588 115.588 118.316 -2.728 RESID 135 (Q): HA 4.804 4.804 5.249 -0.445 RESID 135 (Q): CA 50.415 50.415 53.726 -3.311 RESID 135 (Q): CB 30.281 30.281 33.403 -3.122 RESID 135 (Q): H 7.866 7.866 7.788 0.078 RESID 136 (V): N 124.910 124.910 120.635 4.275 RESID 136 (V): HA 4.999 4.999 4.525 0.474 RESID 136 (V): CA 58.707 58.707 60.589 -1.882 RESID 136 (V): CB 31.080 31.080 33.059 -1.980 RESID 136 (V): H 8.856 8.856 8.807 0.049 RESID 137 (N): N 129.009 129.009 123.831 5.178 RESID 137 (N): HA 5.173 5.173 4.843 0.330 RESID 137 (N): CA 48.083 48.083 51.522 -3.439 RESID 137 (N): CB 35.634 35.634 40.157 -4.523 RESID 137 (N): H 9.390 9.390 8.651 0.739 RESID 138 (Y): N 118.471 118.471 121.061 -2.590 RESID 138 (Y): HA 4.478 4.478 4.305 0.173 RESID 138 (Y): CA 59.799 59.799 62.709 -2.910 RESID 138 (Y): CB 35.535 35.535 38.655 -3.120 RESID 138 (Y): H 8.075 8.075 8.944 -0.869 RESID 139 (E): N 118.535 118.535 118.504 0.031 RESID 139 (E): HA 3.838 3.838 4.097 -0.259 RESID 139 (E): CA 57.532 57.532 59.748 -2.216 RESID 139 (E): CB 25.940 25.940 28.969 -3.029 RESID 139 (E): H 7.925 7.925 8.594 -0.669 RESID 140 (E): N 119.583 119.583 119.359 0.224 RESID 140 (E): HA 3.849 3.849 4.193 -0.344 RESID 140 (E): CA 56.082 56.082 58.717 -2.635 RESID 140 (E): CB 26.511 26.511 29.523 -3.012 RESID 140 (E): H 8.664 8.664 8.613 0.051 RESID 141 (F): N 123.810 123.810 119.066 4.744 RESID 141 (F): HA 3.721 3.721 4.213 -0.492 RESID 141 (F): CA 59.092 59.092 60.977 -1.885 RESID 141 (F): CB 37.705 37.705 39.262 -1.557 RESID 141 (F): H 8.395 8.395 8.025 0.370 RESID 142 (V): N 118.551 118.551 118.250 0.301 RESID 142 (V): HA 3.092 3.092 3.667 -0.575 RESID 142 (V): CA 64.182 64.182 66.037 -1.855 RESID 142 (V): CB 28.796 28.796 32.040 -3.244 RESID 142 (V): H 8.484 8.484 7.920 0.564 RESID 143 (Q): N 119.672 119.672 119.079 0.593 RESID 143 (Q): HA 3.838 3.838 3.951 -0.113 RESID 143 (Q): CA 56.273 56.273 58.627 -2.354 RESID 143 (Q): CB 24.912 24.912 28.441 -3.529 RESID 143 (Q): H 7.803 7.803 7.589 0.214 RESID 144 (M): N 116.710 116.710 116.836 -0.126 RESID 144 (M): HA 3.943 3.943 4.042 -0.099 RESID 144 (M): CA 55.387 55.387 58.451 -3.064 RESID 144 (M): CB 29.709 29.709 32.450 -2.741 RESID 144 (M): H 7.322 7.322 7.557 -0.235 RESID 145 (M): N 114.879 114.879 113.796 1.083 RESID 145 (M): HA 4.062 4.062 4.415 -0.353 RESID 145 (M): CA 53.291 53.291 56.198 -2.907 RESID 145 (M): CB 29.253 29.253 32.777 -3.524 RESID 145 (M): H 7.467 7.467 7.374 0.093 RESID 146 (T): N 108.698 108.698 112.247 -3.549 RESID 146 (T): HA 4.136 4.136 4.391 -0.255 RESID 146 (T): CA 59.201 59.201 61.703 -2.502 RESID 146 (T): CB 67.404 67.404 69.740 -2.336 RESID 146 (T): H 7.551 7.551 7.370 0.181 RESID 147 (A): N 126.669 126.669 124.694 1.975 RESID 147 (A): HA 4.145 4.145 4.558 -0.413 RESID 147 (A): CA 50.073 50.073 51.919 -1.846 RESID 147 (A): CB 16.345 16.345 19.965 -3.620 RESID 147 (A): H 7.596 7.596 7.699 -0.103 N HA C CA CB H RESID 3 (Q): -0.029 -0.346 ----- -2.643 ----- -0.223 RESID 4 (L): -3.526 -0.053 ----- -2.866 -2.625 -0.898 RESID 5 (T): -0.768 -0.190 ----- -3.837 -1.634 0.395 RESID 6 (E): -0.344 -0.353 ----- -1.405 -3.097 0.137 RESID 7 (E): 0.839 -0.327 ----- -1.910 -3.164 0.022 RESID 8 (Q): 0.725 -0.405 ----- -1.710 -2.620 -0.303 RESID 9 (I): 0.541 -0.340 ----- -1.120 ----- -0.477 RESID 10 (A): 0.904 -0.271 ----- -2.485 -3.188 0.129 RESID 11 (E): -1.056 -0.303 ----- -2.022 -2.627 -0.010 RESID 12 (F): -2.573 0.135 ----- -2.523 -3.539 0.199 RESID 13 (K): 3.058 -0.091 ----- -2.393 -5.914 0.610 RESID 14 (E): 1.754 -0.339 ----- -2.587 -3.632 0.067 RESID 15 (A): 1.522 -0.462 ----- -1.548 -3.476 -0.113 RESID 16 (F): 0.744 -1.106 ----- -0.807 -3.101 0.216 RESID 17 (S): -0.340 -0.563 ----- -1.653 -2.990 0.131 RESID 18 (L): -0.007 -0.206 ----- -2.527 -3.918 -0.200 RESID 19 (F): 0.675 ----- ----- -2.529 ----- -0.715 RESID 20 (D): -2.139 -0.442 ----- -3.202 -4.016 -0.309 RESID 21 (K): 0.215 -0.447 ----- -1.686 -2.510 -0.583 RESID 22 (D): -4.983 -0.242 ----- -4.534 -5.218 0.032 RESID 23 (G): 1.884 ----- ----- -1.233 ----- -0.814 RESID 24 (D): 0.105 -0.356 ----- -2.721 -4.467 0.066 RESID 25 (G): 3.166 ----- ----- -2.854 ----- 1.545 RESID 26 (T): 1.906 -0.441 ----- -2.777 -2.603 -0.136 RESID 27 (I): 1.588 0.142 ----- -1.768 -2.043 1.245 RESID 28 (T): -6.628 -0.320 ----- -5.056 -0.110 -0.458 RESID 29 (T): -3.648 -0.314 ----- -2.629 -3.354 0.238 RESID 30 (K): -0.438 -0.195 ----- -2.727 -2.478 -1.025 RESID 31 (E): 1.853 -0.239 ----- -2.312 -2.285 -0.056 RESID 32 (L): -1.058 -0.277 ----- -2.187 -2.251 0.700 RESID 33 (G): 0.571 ----- ----- -1.547 ----- 0.917 RESID 34 (T): -1.193 -0.160 ----- -2.094 -2.648 0.219 RESID 35 (V): 1.055 -0.388 ----- -0.969 -2.578 -0.132 RESID 36 (M): -1.207 -0.409 ----- -1.786 -4.216 0.851 RESID 37 (R): -0.147 0.235 ----- -2.083 -3.526 0.405 RESID 38 (S): 4.718 ----- ----- ----- ----- 0.108 RESID 39 (L): -1.482 -0.255 ----- -3.715 -4.189 0.266 RESID 40 (G): 0.846 ----- ----- -2.138 ----- -0.151 RESID 41 (Q): -0.898 -0.299 ----- -3.489 -4.616 0.200 RESID 42 (N): -6.477 -0.039 ----- -2.866 -2.521 -0.085 RESID 44 (T): -0.621 -0.333 ----- -1.276 -3.586 0.837 RESID 45 (E): -1.194 -0.142 ----- -2.090 -3.485 -0.273 RESID 46 (A): -0.009 -0.314 ----- -2.481 -3.355 -0.078 RESID 47 (E): -0.840 -0.256 ----- -2.018 -2.211 -0.099 RESID 48 (L): -1.390 -0.059 ----- -3.820 -2.509 0.147 RESID 49 (Q): 1.758 -0.080 ----- -2.155 -2.119 0.182 RESID 50 (D): -1.809 -0.269 ----- -1.957 -3.793 0.247 RESID 51 (M): 2.778 -0.214 ----- -1.719 -3.294 -0.222 RESID 52 (I): -3.436 -0.380 ----- -2.103 -3.746 0.051 RESID 53 (N): 2.613 -0.242 ----- -2.612 -3.235 0.238 RESID 54 (E): -1.306 -0.357 ----- -2.524 -4.012 -0.077 RESID 55 (V): 0.418 -0.162 ----- -3.671 -1.950 -0.366 RESID 56 (D): -2.820 -0.196 ----- -4.297 -3.481 -0.374 RESID 57 (A): 2.621 -0.063 ----- -2.538 ----- -0.593 RESID 58 (D): -3.643 -0.226 ----- -4.737 -4.889 -0.147 RESID 59 (G): 1.748 ----- ----- -1.058 ----- -1.108 RESID 60 (N): 0.216 -0.417 ----- -3.057 -5.909 -0.560 RESID 61 (G): 2.568 ----- ----- -2.760 ----- 1.246 RESID 62 (T): -2.923 -0.250 ----- -3.225 -2.009 -0.263 RESID 63 (I): 0.425 0.399 ----- -2.218 -3.758 0.198 RESID 64 (D): 2.344 0.020 ----- -3.915 -3.810 0.551 RESID 65 (F): -1.610 -0.628 ----- -2.032 ----- 0.088 RESID 67 (E): 3.803 -0.385 ----- -0.380 -1.957 -1.236 RESID 68 (F): 1.159 -0.452 ----- -3.340 -1.703 0.539 RESID 69 (L): 5.357 0.026 ----- -1.681 -0.607 1.048 RESID 70 (T): -2.317 -0.111 ----- -2.380 -2.377 0.444 RESID 71 (M): 0.247 -0.279 ----- -0.368 -2.857 -0.215 RESID 72 (M): -1.604 -0.263 ----- -3.567 -4.866 0.312 RESID 73 (A): 2.515 -0.316 ----- -1.748 -3.172 0.824 RESID 74 (R): -2.459 -0.306 ----- -2.883 -5.259 -0.123 RESID 75 (K): 1.485 -0.553 ----- -2.624 -3.156 -0.160 RESID 76 (M): -1.303 -0.149 ----- -1.836 -2.711 0.327 RESID 77 (K): 0.636 -0.247 ----- -2.813 -5.889 -0.112 RESID 78 (D): 2.491 -0.289 ----- -3.756 -3.116 0.330 RESID 79 (T): 2.835 0.098 ----- -3.253 -0.593 0.014 RESID 80 (D): 1.336 -0.494 ----- -3.176 -3.203 -0.441 RESID 81 (S): 1.050 -0.514 ----- -2.182 -2.279 -0.586 RESID 82 (E): -0.158 -0.311 ----- -1.876 -2.865 -0.166 RESID 83 (E): 1.067 -0.341 ----- -2.515 -2.409 0.111 RESID 84 (E): -1.039 ----- ----- -3.891 0.964 0.414 RESID 85 (I): 0.272 -0.062 ----- -4.494 -1.919 0.298 RESID 86 (R): 0.171 -0.193 ----- -2.494 -2.574 0.452 RESID 87 (E): -0.096 -0.412 ----- -2.249 -3.076 -0.378 RESID 88 (A): 0.543 -0.305 ----- -1.876 -3.826 0.717 RESID 89 (F): -0.072 -0.931 ----- -2.430 -3.268 0.397 RESID 90 (R): -1.160 -0.554 ----- -2.666 -2.641 -0.011 RESID 91 (V): -0.016 -0.578 ----- -1.141 -3.048 -0.180 RESID 92 (F): -5.695 -0.436 ----- -3.454 -0.402 -0.926 RESID 93 (D): -0.990 -0.275 ----- -2.286 -2.938 -0.048 RESID 94 (K): 0.945 -0.560 ----- -2.997 -2.970 -0.479 RESID 95 (D): -2.359 -0.354 ----- -3.594 -4.558 -0.069 RESID 96 (G): 1.357 ----- ----- -1.690 ----- -0.475 RESID 97 (N): 0.241 -0.220 ----- -3.842 -2.274 -0.151 RESID 98 (G): 5.530 ----- ----- -3.795 ----- 2.108 RESID 99 (Y): -2.090 -0.068 ----- -2.834 -2.470 -0.092 RESID 100 (I): 5.226 0.173 ----- -2.088 -2.723 1.126 RESID 101 (S): 0.185 0.056 ----- -4.696 -0.554 0.260 RESID 102 (A): -5.117 -0.349 ----- -1.652 -3.708 0.158 RESID 103 (A): -1.598 -0.113 ----- -2.455 -3.237 0.256 RESID 104 (E): 1.397 -0.533 ----- -2.259 -4.204 -0.172 RESID 105 (L): 0.687 0.117 ----- -2.078 -2.995 0.848 RESID 106 (R): 0.294 -0.083 ----- -1.746 -2.482 1.123 RESID 107 (H): 0.005 -0.088 ----- -2.918 -2.655 0.356 RESID 108 (V): 0.195 -0.653 ----- -1.911 -2.664 -0.013 RESID 109 (M): -2.193 -0.341 ----- -2.509 -4.690 0.308 RESID 110 (T): 1.733 -0.630 ----- -0.769 -2.789 0.125 RESID 111 (N): 3.073 -0.371 ----- -2.587 -3.481 -0.106 RESID 112 (L): 1.846 -0.163 ----- -1.944 -2.382 -0.182 RESID 113 (G): 0.755 ----- ----- -2.448 ----- 0.308 RESID 114 (E): 1.100 -0.295 ----- -3.380 -5.177 0.089 RESID 115 (K): 0.130 -0.304 ----- -2.770 -3.147 -0.144 RESID 116 (L): 2.229 -0.337 ----- -1.538 -3.160 -0.157 RESID 117 (T): 1.849 ----- ----- -3.328 -1.585 0.530 RESID 118 (D): -0.264 -0.357 ----- -1.873 -4.075 -0.027 RESID 119 (E): 0.747 -0.088 ----- -1.887 -3.087 -0.311 RESID 120 (E): 2.062 -0.292 ----- -1.902 -2.349 0.183 RESID 121 (V): 0.993 -0.270 ----- -2.026 -3.169 0.678 RESID 122 (D): -0.099 -0.151 ----- -2.909 -3.373 0.005 RESID 123 (E): 1.559 -0.246 ----- -1.618 -3.387 0.324 RESID 124 (M): 2.095 -0.353 ----- -2.268 -4.080 -0.126 RESID 125 (I): -1.816 -0.680 ----- -3.045 -3.594 0.219 RESID 126 (R): -1.403 -0.299 ----- -1.954 -2.310 0.428 RESID 127 (E): -1.676 -0.428 ----- -1.741 -2.744 -0.703 RESID 128 (A): -2.899 0.066 ----- -3.976 -0.884 -0.145 RESID 129 (D): -3.575 -0.689 ----- -2.832 -2.320 -1.070 RESID 130 (I): 6.544 -0.280 ----- -3.172 -2.312 -0.235 RESID 131 (D): -2.192 -0.317 ----- -2.287 -3.006 -0.030 RESID 132 (G): -0.543 ----- ----- -1.594 ----- -0.732 RESID 133 (D): 0.892 -0.155 ----- -2.707 ----- 0.074 RESID 134 (G): 3.251 ----- ----- -2.170 ----- 1.976 RESID 135 (Q): -2.728 -0.445 ----- -3.311 -3.122 0.078 RESID 136 (V): 4.275 0.474 ----- -1.882 -1.980 0.049 RESID 137 (N): 5.178 0.330 ----- -3.439 -4.523 0.739 RESID 138 (Y): -2.590 0.173 ----- -2.910 -3.120 -0.869 RESID 139 (E): 0.031 -0.259 ----- -2.216 -3.029 -0.669 RESID 140 (E): 0.224 -0.344 ----- -2.635 -3.012 0.051 RESID 141 (F): 4.744 -0.492 ----- -1.885 -1.557 0.370 RESID 142 (V): 0.301 -0.575 ----- -1.855 -3.244 0.564 RESID 143 (Q): 0.593 -0.113 ----- -2.354 -3.529 0.214 RESID 144 (M): -0.126 -0.099 ----- -3.064 -2.741 -0.235 RESID 145 (M): 1.083 -0.353 ----- -2.907 -3.524 0.093 RESID 146 (T): -3.549 -0.255 ----- -2.502 -2.336 0.181 RESID 147 (A): 1.975 -0.413 ----- -1.846 -3.620 -0.103 DATA CS_STAT_INFO N RMS: 2.318 ppm Count: 144 Average Difference: -0.153 +/- 2.321 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 151 Average Difference: 0.222 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.629 ppm Count: 143 Average Difference: 2.482 +/- 0.868 ppm DATA CS_STAT_INFO CB RMS: 3.223 ppm Count: 126 Average Difference: 3.027 +/- 1.112 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 144 Average Difference: -0.069 +/- 0.537 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.442 120.442 120.868 -0.426 RESID 2 (D): HA 4.453 4.453 4.206 0.247 RESID 2 (D): CA 51.929 51.929 56.556 -4.627 RESID 2 (D): CB 38.505 38.505 40.257 -1.752 RESID 2 (D): H 8.521 8.521 8.761 -0.240 RESID 3 (Q): N 119.769 119.769 118.615 1.154 RESID 3 (Q): HA 4.218 4.218 4.552 -0.334 RESID 3 (Q): CA 52.686 52.686 55.064 -2.378 RESID 3 (Q): H 8.199 8.199 8.215 -0.016 RESID 4 (L): N 120.939 120.939 119.215 1.724 RESID 4 (L): HA 4.483 4.483 4.746 -0.263 RESID 4 (L): CA 51.584 51.584 54.683 -3.099 RESID 4 (L): CB 40.561 40.561 41.989 -1.428 RESID 4 (L): H 7.510 7.510 8.436 -0.926 RESID 5 (T): N 112.777 112.777 118.299 -5.522 RESID 5 (T): HA 4.253 4.253 4.539 -0.286 RESID 5 (T): CA 57.873 57.873 59.790 -1.917 RESID 5 (T): CB 68.203 68.203 70.365 -2.162 RESID 5 (T): H 8.576 8.576 8.309 0.267 RESID 6 (E): N 120.254 120.254 119.877 0.377 RESID 6 (E): HA 3.794 3.794 4.099 -0.305 RESID 6 (E): CA 57.645 57.645 59.371 -1.726 RESID 6 (E): CB 26.286 26.286 29.579 -3.293 RESID 6 (E): H 8.874 8.874 8.695 0.179 RESID 7 (E): N 119.637 119.637 119.483 0.154 RESID 7 (E): HA 3.896 3.896 4.172 -0.276 RESID 7 (E): CA 57.176 57.176 58.972 -1.796 RESID 7 (E): CB 26.054 26.054 29.442 -3.388 RESID 7 (E): H 8.536 8.536 8.459 0.077 RESID 8 (Q): N 120.086 120.086 118.657 1.429 RESID 8 (Q): HA 3.838 3.838 4.232 -0.394 RESID 8 (Q): CA 56.411 56.411 57.955 -1.544 RESID 8 (Q): CB 26.625 26.625 28.855 -2.230 RESID 8 (Q): H 7.499 7.499 7.748 -0.249 RESID 9 (I): N 120.295 120.295 119.798 0.497 RESID 9 (I): HA 3.667 3.667 4.057 -0.390 RESID 9 (I): CA 64.046 64.046 64.701 -0.655 RESID 9 (I): H 8.405 8.405 8.917 -0.512 RESID 10 (A): N 121.503 121.503 121.728 -0.225 RESID 10 (A): HA 3.911 3.911 4.135 -0.224 RESID 10 (A): CA 52.657 52.657 55.144 -2.487 RESID 10 (A): CB 14.975 14.975 18.080 -3.105 RESID 10 (A): H 7.949 7.949 7.542 0.407 RESID 11 (E): N 118.352 118.352 118.704 -0.352 RESID 11 (E): HA 3.838 3.838 4.200 -0.362 RESID 11 (E): CA 56.673 56.673 58.922 -2.249 RESID 11 (E): CB 26.968 26.968 29.653 -2.685 RESID 11 (E): H 7.700 7.700 7.971 -0.271 RESID 12 (F): N 117.277 117.277 121.129 -3.852 RESID 12 (F): HA 4.477 4.477 4.345 0.132 RESID 12 (F): CA 59.655 59.655 60.924 -1.269 RESID 12 (F): CB 35.535 35.535 38.782 -3.247 RESID 12 (F): H 8.211 8.211 7.902 0.309 RESID 13 (K): N 122.928 122.928 119.482 3.446 RESID 13 (K): HA 3.925 3.925 3.183 0.742 RESID 13 (K): CA 57.154 57.154 59.048 -1.894 RESID 13 (K): CB 26.169 26.169 31.812 -5.643 RESID 13 (K): H 8.925 8.925 7.512 1.413 RESID 14 (E): N 119.706 119.706 117.616 2.090 RESID 14 (E): HA 3.858 3.858 4.138 -0.280 RESID 14 (E): CA 56.336 56.336 58.575 -2.239 RESID 14 (E): CB 26.283 26.283 29.854 -3.571 RESID 14 (E): H 7.824 7.824 7.607 0.217 RESID 15 (A): N 123.880 123.880 122.450 1.430 RESID 15 (A): HA 3.867 3.867 4.334 -0.467 RESID 15 (A): CA 52.835 52.835 54.446 -1.611 RESID 15 (A): CB 15.203 15.203 18.774 -3.571 RESID 15 (A): H 8.124 8.124 8.120 0.004 RESID 16 (F): N 118.972 118.972 118.575 0.397 RESID 16 (F): HA 3.132 3.132 4.076 -0.944 RESID 16 (F): CA 58.983 58.983 59.460 -0.477 RESID 16 (F): CB 36.449 36.449 39.125 -2.676 RESID 16 (F): H 8.446 8.446 8.515 -0.069 RESID 17 (S): N 114.737 114.737 113.856 0.881 RESID 17 (S): HA 3.902 3.902 4.210 -0.308 RESID 17 (S): CA 58.999 58.999 60.508 -1.509 RESID 17 (S): CB 60.436 60.436 62.895 -2.459 RESID 17 (S): H 7.874 7.874 7.723 0.151 RESID 18 (L): N 120.225 120.225 119.823 0.402 RESID 18 (L): HA 3.785 3.785 4.019 -0.234 RESID 18 (L): CA 54.729 54.729 57.106 -2.377 RESID 18 (L): CB 38.162 38.162 42.031 -3.869 RESID 18 (L): H 7.183 7.183 7.346 -0.163 RESID 19 (F): N 112.357 112.357 113.904 -1.547 RESID 19 (F): CA 56.424 56.424 59.207 -2.783 RESID 19 (F): H 6.977 6.977 7.721 -0.744 RESID 20 (D): N 117.274 117.274 120.053 -2.779 RESID 20 (D): HA 4.432 4.432 4.709 -0.277 RESID 20 (D): CA 49.512 49.512 53.129 -3.617 RESID 20 (D): CB 36.677 36.677 40.014 -3.337 RESID 20 (D): H 7.446 7.446 7.759 -0.313 RESID 21 (K): N 124.296 124.296 121.290 3.006 RESID 21 (K): HA 3.838 3.838 4.215 -0.377 RESID 21 (K): CA 55.679 55.679 57.454 -1.775 RESID 21 (K): CB 29.595 29.595 31.999 -2.404 RESID 21 (K): H 7.520 7.520 7.858 -0.338 RESID 22 (D): N 113.761 113.761 119.117 -5.356 RESID 22 (D): HA 4.434 4.434 4.649 -0.215 RESID 22 (D): CA 50.061 50.061 55.070 -5.009 RESID 22 (D): CB 36.563 36.563 41.587 -5.024 RESID 22 (D): H 7.819 7.819 7.887 -0.068 RESID 23 (G): N 108.838 108.838 106.553 2.285 RESID 23 (G): CA 44.305 44.305 45.656 -1.351 RESID 23 (G): H 7.497 7.497 8.563 -1.066 RESID 24 (D): N 120.790 120.790 119.783 1.007 RESID 24 (D): HA 4.350 4.350 4.818 -0.468 RESID 24 (D): CA 50.853 50.853 53.428 -2.575 RESID 24 (D): CB 37.363 37.363 41.407 -4.044 RESID 24 (D): H 8.312 8.312 8.465 -0.153 RESID 25 (G): N 112.499 112.499 109.365 3.134 RESID 25 (G): CA 42.420 42.420 45.358 -2.938 RESID 25 (G): H 10.352 10.352 8.095 2.257 RESID 26 (T): N 111.781 111.781 111.059 0.722 RESID 26 (T): HA 5.316 5.316 5.451 -0.135 RESID 26 (T): CA 56.878 56.878 60.543 -3.665 RESID 26 (T): CB 70.031 70.031 72.249 -2.218 RESID 26 (T): H 8.018 8.018 8.677 -0.659 RESID 27 (I): N 126.162 126.162 119.733 6.429 RESID 27 (I): HA 4.658 4.658 4.834 -0.176 RESID 27 (I): CA 58.477 58.477 59.557 -1.080 RESID 27 (I): CB 37.572 37.572 38.780 -1.208 RESID 27 (I): H 9.769 9.769 8.604 1.165 RESID 28 (T): N 116.311 116.311 121.026 -4.715 RESID 28 (T): HA 4.669 4.669 4.652 0.017 RESID 28 (T): CA 56.878 56.878 62.059 -5.181 RESID 28 (T): CB 69.688 69.688 70.416 -0.728 RESID 28 (T): H 8.302 8.302 8.104 0.198 RESID 29 (T): N 112.465 112.465 114.957 -2.492 RESID 29 (T): HA 3.633 3.633 4.138 -0.505 RESID 29 (T): CA 63.820 63.820 66.367 -2.547 RESID 29 (T): CB 65.160 65.160 68.447 -3.287 RESID 29 (T): H 9.078 9.078 8.454 0.624 RESID 30 (K): N 120.792 120.792 120.959 -0.167 RESID 30 (K): HA 3.955 3.955 4.147 -0.192 RESID 30 (K): CA 56.569 56.569 59.424 -2.855 RESID 30 (K): CB 29.595 29.595 31.746 -2.151 RESID 30 (K): H 7.467 7.467 7.817 -0.350 RESID 31 (E): N 121.359 121.359 119.926 1.433 RESID 31 (E): HA 3.906 3.906 4.145 -0.239 RESID 31 (E): CA 56.677 56.677 58.823 -2.146 RESID 31 (E): CB 27.082 27.082 29.369 -2.287 RESID 31 (E): H 7.574 7.574 8.110 -0.536 RESID 32 (L): N 120.087 120.087 121.056 -0.969 RESID 32 (L): HA 4.057 4.057 4.376 -0.319 RESID 32 (L): CA 55.572 55.572 57.541 -1.969 RESID 32 (L): CB 39.852 39.852 42.231 -2.380 RESID 32 (L): H 8.712 8.712 7.813 0.899 RESID 33 (G): N 105.634 105.634 104.780 0.854 RESID 33 (G): CA 45.637 45.637 47.132 -1.495 RESID 33 (G): H 8.696 8.696 7.921 0.775 RESID 34 (T): N 117.265 117.265 118.064 -0.799 RESID 34 (T): HA 3.810 3.810 3.979 -0.169 RESID 34 (T): CA 64.259 64.259 66.132 -1.873 RESID 34 (T): CB 66.033 66.033 68.685 -2.652 RESID 34 (T): H 7.785 7.785 7.434 0.351 RESID 35 (V): N 121.498 121.498 120.750 0.748 RESID 35 (V): HA 3.401 3.401 3.751 -0.350 RESID 35 (V): CA 64.308 64.308 65.688 -1.380 RESID 35 (V): CB 28.796 28.796 31.408 -2.612 RESID 35 (V): H 7.268 7.268 7.244 0.024 RESID 36 (M): N 117.302 117.302 118.194 -0.892 RESID 36 (M): HA 3.842 3.842 4.194 -0.352 RESID 36 (M): CA 56.606 56.606 57.519 -0.913 RESID 36 (M): CB 28.453 28.453 31.709 -3.256 RESID 36 (M): H 8.487 8.487 7.545 0.942 RESID 37 (R): N 118.262 118.262 118.240 0.022 RESID 37 (R): HA 4.657 4.657 4.195 0.462 RESID 37 (R): CA 56.480 56.480 58.932 -2.452 RESID 37 (R): CB 26.740 26.740 30.128 -3.388 RESID 37 (R): H 8.330 8.330 8.449 -0.119 RESID 38 (S): N 117.873 117.873 113.859 4.014 RESID 38 (S): H 7.815 7.815 7.581 0.234 RESID 39 (L): N 117.970 117.970 119.276 -1.306 RESID 39 (L): HA 4.072 4.072 4.375 -0.303 RESID 39 (L): CA 51.438 51.438 55.218 -3.780 RESID 39 (L): CB 38.162 38.162 42.811 -4.649 RESID 39 (L): H 7.326 7.326 7.196 0.130 RESID 40 (G): N 106.755 106.755 105.723 1.032 RESID 40 (G): CA 42.664 42.664 44.768 -2.104 RESID 40 (G): H 7.636 7.636 7.644 -0.008 RESID 41 (Q): N 118.316 118.316 120.394 -2.078 RESID 41 (Q): HA 4.285 4.285 4.453 -0.168 RESID 41 (Q): CA 50.853 50.853 54.531 -3.678 RESID 41 (Q): CB 27.311 27.311 31.505 -4.194 RESID 41 (Q): H 7.827 7.827 8.322 -0.495 RESID 42 (N): N 115.866 115.866 122.500 -6.634 RESID 42 (N): HA 5.013 5.013 5.079 -0.066 RESID 42 (N): CA 48.562 48.562 51.582 -3.020 RESID 42 (N): CB 36.318 36.318 38.955 -2.637 RESID 42 (N): H 8.557 8.557 8.607 -0.050 RESID 44 (T): N 113.035 113.035 113.950 -0.915 RESID 44 (T): HA 4.296 4.296 4.440 -0.144 RESID 44 (T): CA 57.922 57.922 60.506 -2.584 RESID 44 (T): CB 68.317 68.317 70.499 -2.182 RESID 44 (T): H 8.694 8.694 8.071 0.623 RESID 45 (E): N 120.283 120.283 121.166 -0.883 RESID 45 (E): HA 3.896 3.896 4.089 -0.193 RESID 45 (E): CA 57.356 57.356 59.547 -2.192 RESID 45 (E): CB 25.716 25.716 29.462 -3.746 RESID 45 (E): H 8.687 8.687 8.848 -0.161 RESID 46 (A): N 120.685 120.685 121.916 -1.231 RESID 46 (A): HA 3.870 3.870 4.254 -0.384 RESID 46 (A): CA 52.316 52.316 54.544 -2.228 RESID 46 (A): CB 15.089 15.089 18.012 -2.923 RESID 46 (A): H 8.153 8.153 8.246 -0.093 RESID 47 (E): N 118.546 118.546 117.930 0.616 RESID 47 (E): HA 3.859 3.859 4.176 -0.317 RESID 47 (E): CA 56.508 56.508 58.861 -2.353 RESID 47 (E): CB 26.740 26.740 29.284 -2.544 RESID 47 (E): H 7.554 7.554 8.382 -0.828 RESID 48 (L): N 120.085 120.085 120.962 -0.877 RESID 48 (L): HA 3.940 3.940 4.155 -0.215 RESID 48 (L): CA 55.368 55.368 58.155 -2.787 RESID 48 (L): CB 39.419 39.419 42.157 -2.737 RESID 48 (L): H 8.247 8.247 7.625 0.622 RESID 49 (Q): N 118.119 118.119 118.048 0.071 RESID 49 (Q): HA 3.913 3.913 4.023 -0.110 RESID 49 (Q): CA 56.703 56.703 58.483 -1.780 RESID 49 (Q): CB 26.397 26.397 28.500 -2.103 RESID 49 (Q): H 7.891 7.891 7.740 0.151 RESID 50 (D): N 119.263 119.263 120.782 -1.519 RESID 50 (D): HA 4.179 4.179 4.454 -0.275 RESID 50 (D): CA 54.876 54.876 57.026 -2.150 RESID 50 (D): CB 37.248 37.248 40.942 -3.694 RESID 50 (D): H 7.803 7.803 7.680 0.123 RESID 51 (M): N 120.178 120.178 117.149 3.029 RESID 51 (M): HA 3.966 3.966 4.110 -0.144 RESID 51 (M): CA 57.074 57.074 58.999 -1.925 RESID 51 (M): CB 29.975 29.975 33.091 -3.116 RESID 51 (M): H 7.831 7.831 7.353 0.478 RESID 52 (I): N 116.856 116.856 120.449 -3.593 RESID 52 (I): HA 3.348 3.348 3.739 -0.391 RESID 52 (I): CA 61.675 61.675 64.201 -2.526 RESID 52 (I): CB 33.822 33.822 37.661 -3.839 RESID 52 (I): H 7.703 7.703 7.644 0.059 RESID 53 (N): N 117.417 117.417 114.878 2.539 RESID 53 (N): HA 4.253 4.253 4.493 -0.240 RESID 53 (N): CA 53.041 53.041 55.697 -2.655 RESID 53 (N): CB 35.078 35.078 38.247 -3.169 RESID 53 (N): H 8.187 8.187 8.029 0.158 RESID 54 (E): N 116.996 116.996 118.595 -1.599 RESID 54 (E): HA 3.859 3.859 4.246 -0.387 RESID 54 (E): CA 55.874 55.874 58.074 -2.200 RESID 54 (E): CB 26.397 26.397 30.412 -4.015 RESID 54 (E): H 7.391 7.391 7.593 -0.202 RESID 55 (V): N 114.596 114.596 115.199 -0.603 RESID 55 (V): HA 3.987 3.987 4.058 -0.071 RESID 55 (V): CA 58.945 58.945 62.968 -4.023 RESID 55 (V): CB 30.738 30.738 33.071 -2.333 RESID 55 (V): H 7.151 7.151 7.483 -0.332 RESID 56 (D): N 119.670 119.670 122.048 -2.378 RESID 56 (D): HA 4.317 4.317 4.517 -0.200 RESID 56 (D): CA 51.356 51.356 55.372 -4.016 RESID 56 (D): CB 37.591 37.591 41.098 -3.507 RESID 56 (D): H 7.913 7.913 8.256 -0.343 RESID 57 (A): N 131.491 131.491 128.761 2.730 RESID 57 (A): HA 4.101 4.101 4.199 -0.098 RESID 57 (A): CA 51.183 51.183 53.515 -2.332 RESID 57 (A): H 8.126 8.126 8.669 -0.543 RESID 58 (D): N 114.255 114.255 119.243 -4.988 RESID 58 (D): HA 4.434 4.434 4.566 -0.132 RESID 58 (D): CA 49.960 49.960 54.744 -4.784 RESID 58 (D): CB 36.563 36.563 41.284 -4.721 RESID 58 (D): H 8.130 8.130 8.331 -0.201 RESID 59 (G): N 108.987 108.987 106.788 2.199 RESID 59 (G): CA 44.296 44.296 45.289 -0.993 RESID 59 (G): H 7.504 7.504 8.905 -1.401 RESID 60 (N): N 118.770 118.770 118.757 0.013 RESID 60 (N): HA 4.429 4.429 4.863 -0.434 RESID 60 (N): CA 49.859 49.859 52.099 -2.240 RESID 60 (N): CB 34.507 34.507 39.847 -5.340 RESID 60 (N): H 8.095 8.095 8.172 -0.077 RESID 61 (G): N 112.773 112.773 108.648 4.125 RESID 61 (G): CA 42.712 42.712 45.243 -2.531 RESID 61 (G): H 10.280 10.280 8.166 2.114 RESID 62 (T): N 108.117 108.117 110.606 -2.489 RESID 62 (T): HA 4.672 4.672 4.784 -0.112 RESID 62 (T): CA 56.878 56.878 60.537 -3.659 RESID 62 (T): CB 69.688 69.688 71.917 -2.229 RESID 62 (T): H 7.475 7.475 8.379 -0.904 RESID 63 (I): N 122.642 122.642 124.403 -1.761 RESID 63 (I): HA 4.796 4.796 4.431 0.365 RESID 63 (I): CA 57.812 57.812 60.587 -2.775 RESID 63 (I): CB 37.363 37.363 41.161 -3.798 RESID 63 (I): H 8.449 8.449 7.923 0.526 RESID 64 (D): N 128.633 128.633 126.452 2.181 RESID 64 (D): HA 5.316 5.316 5.164 0.152 RESID 64 (D): CA 49.280 49.280 53.676 -4.396 RESID 64 (D): CB 39.761 39.761 42.490 -2.729 RESID 64 (D): H 9.011 9.011 8.537 0.474 RESID 65 (F): N 118.892 118.892 116.295 2.597 RESID 65 (F): HA 3.767 3.767 4.293 -0.526 RESID 65 (F): CA 60.213 60.213 60.671 -0.458 RESID 65 (F): H 8.766 8.766 8.375 0.391 RESID 67 (E): N 118.675 118.675 114.758 3.917 RESID 67 (E): HA 3.837 3.837 4.286 -0.449 RESID 67 (E): CA 56.605 56.605 56.647 -0.042 RESID 67 (E): CB 26.397 26.397 28.509 -2.112 RESID 67 (E): H 7.487 7.487 8.634 -1.147 RESID 68 (F): N 123.182 123.182 121.904 1.278 RESID 68 (F): HA 3.668 3.668 4.267 -0.599 RESID 68 (F): CA 58.429 58.429 62.019 -3.590 RESID 68 (F): CB 37.591 37.591 39.648 -2.057 RESID 68 (F): H 8.066 8.066 7.682 0.384 RESID 69 (L): N 119.530 119.530 114.730 4.800 RESID 69 (L): HA 3.955 3.955 4.223 -0.268 RESID 69 (L): CA 54.774 54.774 56.657 -1.883 RESID 69 (L): CB 39.419 39.419 40.478 -1.059 RESID 69 (L): H 8.672 8.672 7.942 0.730 RESID 70 (T): N 113.765 113.765 116.493 -2.728 RESID 70 (T): HA 3.806 3.806 3.924 -0.118 RESID 70 (T): CA 63.861 63.861 66.032 -2.171 RESID 70 (T): CB 66.147 66.147 68.591 -2.444 RESID 70 (T): H 7.909 7.909 7.443 0.466 RESID 71 (M): N 119.518 119.518 119.356 0.162 RESID 71 (M): HA 3.881 3.881 4.224 -0.343 RESID 71 (M): CA 56.106 56.106 58.415 -2.309 RESID 71 (M): CB 29.595 29.595 32.958 -3.363 RESID 71 (M): H 7.120 7.120 7.414 -0.294 RESID 72 (M): N 116.280 116.280 118.508 -2.228 RESID 72 (M): HA 3.817 3.817 4.082 -0.265 RESID 72 (M): CA 55.111 55.111 58.599 -3.488 RESID 72 (M): CB 27.892 27.892 32.881 -4.989 RESID 72 (M): H 7.737 7.737 7.549 0.188 RESID 73 (A): N 119.984 119.984 117.937 2.047 RESID 73 (A): HA 3.838 3.838 4.124 -0.286 RESID 73 (A): CA 51.812 51.812 53.728 -1.916 RESID 73 (A): CB 15.203 15.203 18.407 -3.204 RESID 73 (A): H 8.322 8.322 7.488 0.834 RESID 74 (R): N 116.354 116.354 118.577 -2.223 RESID 74 (R): HA 3.838 3.838 4.167 -0.329 RESID 74 (R): CA 55.957 55.957 58.817 -2.860 RESID 74 (R): CB 25.255 25.255 30.413 -5.158 RESID 74 (R): H 7.264 7.264 7.303 -0.038 RESID 75 (K): N 120.084 120.084 118.754 1.330 RESID 75 (K): HA 3.948 3.948 4.466 -0.518 RESID 75 (K): CA 54.859 54.859 56.761 -1.902 RESID 75 (K): CB 28.681 28.681 31.671 -2.990 RESID 75 (K): H 7.756 7.756 7.727 0.029 RESID 76 (M): N 117.139 117.139 118.457 -1.318 RESID 76 (M): HA 4.168 4.168 4.298 -0.130 RESID 76 (M): CA 54.704 54.704 57.012 -2.308 RESID 76 (M): CB 30.052 30.052 32.820 -2.768 RESID 76 (M): H 7.985 7.985 7.619 0.366 RESID 77 (K): N 116.614 116.614 116.114 0.500 RESID 77 (K): HA 4.221 4.221 4.516 -0.295 RESID 77 (K): CA 53.184 53.184 56.130 -2.946 RESID 77 (K): CB 26.283 26.283 31.951 -5.668 RESID 77 (K): H 7.275 7.275 7.430 -0.155 RESID 78 (D): N 123.187 123.187 121.873 1.314 RESID 78 (D): HA 4.451 4.451 4.715 -0.264 RESID 78 (D): CA 51.732 51.732 54.884 -3.152 RESID 78 (D): CB 38.391 38.391 40.694 -2.303 RESID 78 (D): H 8.181 8.181 7.962 0.219 RESID 79 (T): N 114.325 114.325 109.839 4.486 RESID 79 (T): HA 4.034 4.034 3.924 0.110 RESID 79 (T): CA 61.322 61.322 64.334 -3.012 RESID 79 (T): CB 66.147 66.147 67.163 -1.016 RESID 79 (T): H 8.377 8.377 8.352 0.025 RESID 80 (D): N 120.844 120.844 119.617 1.227 RESID 80 (D): HA 4.305 4.305 4.825 -0.520 RESID 80 (D): CA 51.672 51.672 54.943 -3.271 RESID 80 (D): CB 37.591 37.591 40.758 -3.167 RESID 80 (D): H 8.223 8.223 8.580 -0.357 RESID 81 (S): N 115.729 115.729 114.770 0.959 RESID 81 (S): HA 3.911 3.911 4.237 -0.326 RESID 81 (S): CA 57.939 57.939 60.031 -2.092 RESID 81 (S): CB 60.664 60.664 62.748 -2.084 RESID 81 (S): H 7.785 7.785 8.388 -0.603 RESID 82 (E): N 121.960 121.960 122.253 -0.293 RESID 82 (E): HA 3.896 3.896 4.136 -0.240 RESID 82 (E): CA 56.829 56.829 58.981 -2.152 RESID 82 (E): CB 26.625 26.625 29.480 -2.855 RESID 82 (E): H 8.208 8.208 8.472 -0.264 RESID 83 (E): N 118.040 118.040 118.080 -0.040 RESID 83 (E): HA 3.838 3.838 4.155 -0.317 RESID 83 (E): CA 55.945 55.945 58.842 -2.897 RESID 83 (E): CB 26.832 26.832 29.017 -2.184 RESID 83 (E): H 7.898 7.898 7.904 -0.006 RESID 84 (E): N 118.825 118.825 120.193 -1.368 RESID 84 (E): CA 54.758 54.758 58.383 -3.625 RESID 84 (E): CB 30.852 30.852 30.139 0.713 RESID 84 (E): H 8.154 8.154 7.521 0.632 RESID 85 (I): N 119.310 119.310 119.202 0.108 RESID 85 (I): HA 3.767 3.767 3.917 -0.150 RESID 85 (I): CA 59.858 59.858 64.964 -5.106 RESID 85 (I): CB 35.649 35.649 37.886 -2.237 RESID 85 (I): H 7.793 7.793 7.552 0.241 RESID 86 (R): N 120.640 120.640 119.742 0.898 RESID 86 (R): HA 3.925 3.925 3.991 -0.066 RESID 86 (R): CA 57.265 57.265 59.572 -2.307 RESID 86 (R): CB 26.854 26.854 29.449 -2.595 RESID 86 (R): H 8.177 8.177 7.880 0.297 RESID 87 (E): N 119.448 119.448 119.644 -0.196 RESID 87 (E): HA 3.852 3.852 4.186 -0.334 RESID 87 (E): CA 56.643 56.643 58.838 -2.195 RESID 87 (E): CB 26.054 26.054 29.189 -3.135 RESID 87 (E): H 7.828 7.828 7.841 -0.013 RESID 88 (A): N 122.592 122.592 122.645 -0.053 RESID 88 (A): HA 4.028 4.028 4.361 -0.333 RESID 88 (A): CA 52.596 52.596 54.738 -2.142 RESID 88 (A): CB 14.632 14.632 18.717 -4.085 RESID 88 (A): H 8.283 8.283 7.328 0.955 RESID 89 (F): N 119.245 119.245 119.160 0.085 RESID 89 (F): HA 3.114 3.114 4.046 -0.932 RESID 89 (F): CA 59.545 59.545 61.091 -1.546 RESID 89 (F): CB 36.335 36.335 39.579 -3.244 RESID 89 (F): H 8.423 8.423 8.614 -0.191 RESID 90 (R): N 117.455 117.455 118.797 -1.342 RESID 90 (R): HA 3.849 3.849 4.338 -0.489 RESID 90 (R): CA 56.313 56.313 58.316 -2.003 RESID 90 (R): CB 27.197 27.197 29.003 -1.806 RESID 90 (R): H 7.840 7.840 7.757 0.083 RESID 91 (V): N 118.698 118.698 118.493 0.205 RESID 91 (V): HA 3.252 3.252 3.782 -0.530 RESID 91 (V): CA 63.333 63.333 64.513 -1.181 RESID 91 (V): CB 28.110 28.110 31.145 -3.035 RESID 91 (V): H 7.262 7.262 7.381 -0.119 RESID 92 (F): N 112.495 112.495 117.619 -5.124 RESID 92 (F): HA 3.934 3.934 4.277 -0.343 RESID 92 (F): CA 57.181 57.181 60.293 -3.112 RESID 92 (F): CB 39.419 39.419 39.636 -0.217 RESID 92 (F): H 6.693 6.693 7.295 -0.602 RESID 93 (D): N 117.214 117.214 118.544 -1.330 RESID 93 (D): HA 4.434 4.434 4.588 -0.153 RESID 93 (D): CA 49.781 49.781 52.538 -2.757 RESID 93 (D): CB 36.449 36.449 39.211 -2.762 RESID 93 (D): H 7.954 7.954 7.822 0.132 RESID 94 (K): N 125.565 125.565 124.091 1.474 RESID 94 (K): HA 3.779 3.779 4.199 -0.420 RESID 94 (K): CA 55.679 55.679 58.311 -2.632 RESID 94 (K): CB 29.595 29.595 32.620 -3.026 RESID 94 (K): H 7.671 7.671 8.074 -0.403 RESID 95 (D): N 114.041 114.041 115.374 -1.333 RESID 95 (D): HA 4.408 4.408 4.637 -0.229 RESID 95 (D): CA 50.213 50.213 53.306 -3.093 RESID 95 (D): CB 36.563 36.563 40.198 -3.635 RESID 95 (D): H 7.944 7.944 7.841 0.103 RESID 96 (G): N 108.849 108.849 108.623 0.226 RESID 96 (G): CA 44.199 44.199 46.037 -1.838 RESID 96 (G): H 7.529 7.529 7.496 0.033 RESID 97 (N): N 119.410 119.410 118.803 0.607 RESID 97 (N): HA 4.424 4.424 4.605 -0.181 RESID 97 (N): CA 49.683 49.683 53.666 -3.983 RESID 97 (N): CB 36.563 36.563 38.831 -2.268 RESID 97 (N): H 8.234 8.234 8.382 -0.148 RESID 98 (G): N 112.073 112.073 106.931 5.142 RESID 98 (G): CA 42.176 42.176 46.136 -3.960 RESID 98 (G): H 10.298 10.298 8.289 2.009 RESID 99 (Y): N 116.011 116.011 118.194 -2.183 RESID 99 (Y): HA 4.818 4.818 4.953 -0.135 RESID 99 (Y): CA 53.681 53.681 56.815 -3.134 RESID 99 (Y): CB 39.875 39.875 42.412 -2.537 RESID 99 (Y): H 7.497 7.497 7.598 -0.101 RESID 100 (I): N 126.793 126.793 123.417 3.376 RESID 100 (I): HA 4.423 4.423 4.118 0.305 RESID 100 (I): CA 58.629 58.629 60.999 -2.370 RESID 100 (I): CB 35.748 35.748 38.382 -2.634 RESID 100 (I): H 9.833 9.833 8.517 1.316 RESID 101 (S): N 123.825 123.825 123.032 0.793 RESID 101 (S): HA 4.657 4.657 4.630 0.027 RESID 101 (S): CA 53.060 53.060 57.796 -4.736 RESID 101 (S): CB 64.091 64.091 64.092 -0.001 RESID 101 (S): H 8.870 8.870 8.429 0.441 RESID 102 (A): N 122.909 122.909 126.968 -4.059 RESID 102 (A): HA 3.764 3.764 4.077 -0.313 RESID 102 (A): CA 53.050 53.050 54.975 -1.925 RESID 102 (A): CB 14.975 14.975 18.610 -3.635 RESID 102 (A): H 9.209 9.209 8.947 0.262 RESID 103 (A): N 118.692 118.692 120.631 -1.939 RESID 103 (A): HA 3.874 3.874 4.218 -0.344 RESID 103 (A): CA 52.485 52.485 54.908 -2.423 RESID 103 (A): CB 15.203 15.203 18.426 -3.223 RESID 103 (A): H 8.146 8.146 8.221 -0.075 RESID 104 (E): N 120.098 120.098 118.702 1.396 RESID 104 (E): HA 3.863 3.863 4.198 -0.335 RESID 104 (E): CA 56.575 56.575 58.822 -2.247 RESID 104 (E): CB 25.369 25.369 29.467 -4.098 RESID 104 (E): H 7.832 7.832 8.143 -0.311 RESID 105 (L): N 121.466 121.466 120.571 0.895 RESID 105 (L): HA 4.116 4.116 4.071 0.045 RESID 105 (L): CA 55.696 55.696 57.891 -2.195 RESID 105 (L): CB 38.962 38.962 41.980 -3.018 RESID 105 (L): H 8.300 8.300 7.623 0.677 RESID 106 (R): N 118.978 118.978 118.644 0.334 RESID 106 (R): HA 3.852 3.852 3.975 -0.123 RESID 106 (R): CA 57.434 57.434 59.111 -1.677 RESID 106 (R): CB 27.084 27.084 29.568 -2.484 RESID 106 (R): H 8.882 8.882 7.642 1.240 RESID 107 (H): N 118.543 118.543 118.007 0.536 RESID 107 (H): HA 4.200 4.200 4.341 -0.141 RESID 107 (H): CA 56.825 56.825 59.529 -2.704 RESID 107 (H): CB 26.740 26.740 29.663 -2.922 RESID 107 (H): H 7.991 7.991 7.766 0.225 RESID 108 (V): N 118.687 118.687 118.858 -0.171 RESID 108 (V): HA 3.092 3.092 3.740 -0.648 RESID 108 (V): CA 64.210 64.210 66.126 -1.916 RESID 108 (V): CB 28.910 28.910 31.451 -2.541 RESID 108 (V): H 7.425 7.425 7.577 -0.152 RESID 109 (M): N 115.725 115.725 117.887 -2.162 RESID 109 (M): HA 3.944 3.944 4.343 -0.399 RESID 109 (M): CA 55.212 55.212 57.571 -2.359 RESID 109 (M): CB 27.425 27.425 31.893 -4.468 RESID 109 (M): H 7.972 7.972 7.656 0.316 RESID 110 (T): N 116.999 116.999 115.827 1.172 RESID 110 (T): HA 3.852 3.852 4.518 -0.666 RESID 110 (T): CA 63.918 63.918 65.003 -1.085 RESID 110 (T): CB 65.844 65.844 68.469 -2.625 RESID 110 (T): H 8.691 8.691 8.566 0.125 RESID 111 (N): N 123.893 123.893 120.926 2.967 RESID 111 (N): HA 4.241 4.241 4.608 -0.367 RESID 111 (N): CA 52.949 52.949 55.804 -2.856 RESID 111 (N): CB 34.964 34.964 38.480 -3.516 RESID 111 (N): H 7.911 7.911 8.107 -0.196 RESID 112 (L): N 119.244 119.244 116.381 2.863 RESID 112 (L): HA 4.072 4.072 4.212 -0.140 RESID 112 (L): CA 52.901 52.901 55.022 -2.121 RESID 112 (L): CB 39.533 39.533 41.937 -2.404 RESID 112 (L): H 7.618 7.618 7.992 -0.374 RESID 113 (G): N 107.263 107.263 106.500 0.763 RESID 113 (G): CA 42.437 42.437 45.009 -2.572 RESID 113 (G): H 7.743 7.743 7.438 0.305 RESID 114 (E): N 120.073 120.073 119.409 0.664 RESID 114 (E): HA 4.290 4.290 4.563 -0.273 RESID 114 (E): CA 51.526 51.526 54.888 -3.362 RESID 114 (E): CB 27.539 27.539 32.609 -5.070 RESID 114 (E): H 7.857 7.857 7.727 0.130 RESID 115 (K): N 124.142 124.142 123.497 0.645 RESID 115 (K): HA 4.220 4.220 4.501 -0.281 RESID 115 (K): CA 52.894 52.894 55.411 -2.517 RESID 115 (K): CB 29.481 29.481 33.146 -3.665 RESID 115 (K): H 8.377 8.377 8.601 -0.224 RESID 116 (L): N 125.240 125.240 125.006 0.234 RESID 116 (L): HA 4.472 4.472 4.609 -0.137 RESID 116 (L): CA 51.438 51.438 53.597 -2.159 RESID 116 (L): CB 40.675 40.675 44.520 -3.845 RESID 116 (L): H 8.002 8.002 8.422 -0.420 RESID 117 (T): N 113.520 113.520 115.516 -1.996 RESID 117 (T): CA 57.922 57.922 60.487 -2.565 RESID 117 (T): CB 68.352 68.352 70.171 -1.819 RESID 117 (T): H 8.927 8.927 8.801 0.126 RESID 118 (D): N 120.859 120.859 121.606 -0.747 RESID 118 (D): HA 4.043 4.043 4.455 -0.412 RESID 118 (D): CA 55.165 55.165 57.140 -1.975 RESID 118 (D): CB 36.774 36.774 41.117 -4.343 RESID 118 (D): H 8.754 8.754 8.745 0.009 RESID 119 (E): N 119.112 119.112 118.981 0.131 RESID 119 (E): HA 3.927 3.927 4.055 -0.128 RESID 119 (E): CA 57.190 57.190 58.988 -1.798 RESID 119 (E): CB 26.283 26.283 29.432 -3.149 RESID 119 (E): H 8.507 8.507 7.726 0.781 RESID 120 (E): N 120.059 120.059 118.597 1.462 RESID 120 (E): HA 3.858 3.858 4.348 -0.490 RESID 120 (E): CA 56.459 56.459 58.419 -1.960 RESID 120 (E): CB 27.517 27.517 30.018 -2.502 RESID 120 (E): H 7.809 7.809 7.591 0.218 RESID 121 (V): N 120.512 120.512 119.013 1.499 RESID 121 (V): HA 3.472 3.472 3.748 -0.276 RESID 121 (V): CA 64.082 64.082 65.605 -1.523 RESID 121 (V): CB 28.567 28.567 31.744 -3.176 RESID 121 (V): H 7.898 7.898 7.251 0.647 RESID 122 (D): N 119.857 119.857 119.940 -0.083 RESID 122 (D): HA 4.168 4.168 4.371 -0.203 RESID 122 (D): CA 54.906 54.906 57.874 -2.968 RESID 122 (D): CB 37.477 37.477 40.867 -3.390 RESID 122 (D): H 7.897 7.897 7.775 0.122 RESID 123 (E): N 119.630 119.630 118.285 1.345 RESID 123 (E): HA 3.838 3.838 4.125 -0.287 RESID 123 (E): CA 57.077 57.077 59.122 -2.045 RESID 123 (E): CB 26.169 26.169 29.380 -3.211 RESID 123 (E): H 7.963 7.963 7.806 0.157 RESID 124 (M): N 119.144 119.144 117.799 1.345 RESID 124 (M): HA 3.859 3.859 4.183 -0.324 RESID 124 (M): CA 56.508 56.508 58.624 -2.116 RESID 124 (M): CB 29.253 29.253 32.996 -3.744 RESID 124 (M): H 7.631 7.631 7.424 0.207 RESID 125 (I): N 117.557 117.557 120.290 -2.733 RESID 125 (I): HA 3.284 3.284 4.067 -0.783 RESID 125 (I): CA 61.139 61.139 65.055 -3.916 RESID 125 (I): CB 34.050 34.050 38.126 -4.076 RESID 125 (I): H 7.669 7.669 7.392 0.277 RESID 126 (R): N 118.414 118.414 118.665 -0.251 RESID 126 (R): HA 3.858 3.858 4.144 -0.286 RESID 126 (R): CA 56.802 56.802 58.347 -1.545 RESID 126 (R): CB 27.425 27.425 29.467 -2.042 RESID 126 (R): H 7.952 7.952 7.697 0.255 RESID 127 (E): N 116.143 116.143 117.517 -1.374 RESID 127 (E): HA 3.858 3.858 4.339 -0.481 RESID 127 (E): CA 56.215 56.215 57.830 -1.615 RESID 127 (E): CB 27.197 27.197 30.206 -3.009 RESID 127 (E): H 7.294 7.294 7.879 -0.585 RESID 128 (A): N 116.994 116.994 119.205 -2.211 RESID 128 (A): HA 4.453 4.453 4.580 -0.127 RESID 128 (A): CA 48.172 48.172 51.564 -3.392 RESID 128 (A): CB 19.772 19.772 21.259 -1.487 RESID 128 (A): H 7.110 7.110 7.306 -0.196 RESID 129 (D): N 117.846 117.846 121.544 -3.698 RESID 129 (D): HA 4.442 4.442 4.868 -0.426 RESID 129 (D): CA 51.633 51.633 54.228 -2.595 RESID 129 (D): CB 38.505 38.505 41.111 -2.606 RESID 129 (D): H 7.508 7.508 8.532 -1.024 RESID 130 (I): N 128.118 128.118 121.607 6.511 RESID 130 (I): HA 3.750 3.750 3.985 -0.235 RESID 130 (I): CA 60.583 60.583 63.820 -3.237 RESID 130 (I): CB 35.763 35.763 37.940 -2.177 RESID 130 (I): H 8.168 8.168 8.431 -0.263 RESID 131 (D): N 116.572 116.572 118.694 -2.122 RESID 131 (D): HA 4.296 4.296 4.591 -0.295 RESID 131 (D): CA 51.122 51.122 53.468 -2.346 RESID 131 (D): CB 37.477 37.477 40.389 -2.912 RESID 131 (D): H 8.136 8.136 7.986 0.150 RESID 132 (G): N 108.411 108.411 108.555 -0.144 RESID 132 (G): CA 44.507 44.507 45.929 -1.422 RESID 132 (G): H 7.460 7.460 8.230 -0.770 RESID 133 (D): N 120.424 120.424 120.143 0.281 RESID 133 (D): HA 4.296 4.296 4.490 -0.194 RESID 133 (D): CA 50.853 50.853 53.766 -2.913 RESID 133 (D): H 8.177 8.177 8.133 0.044 RESID 134 (G): N 112.396 112.396 107.216 5.180 RESID 134 (G): CA 43.053 43.053 45.314 -2.261 RESID 134 (G): H 10.043 10.043 7.849 2.194 RESID 135 (Q): N 115.588 115.588 118.258 -2.670 RESID 135 (Q): HA 4.804 4.804 5.320 -0.516 RESID 135 (Q): CA 50.415 50.415 53.404 -2.989 RESID 135 (Q): CB 30.281 30.281 33.688 -3.406 RESID 135 (Q): H 7.866 7.866 7.616 0.250 RESID 136 (V): N 124.910 124.910 120.639 4.271 RESID 136 (V): HA 4.999 4.999 4.452 0.547 RESID 136 (V): CA 58.707 58.707 60.340 -1.633 RESID 136 (V): CB 31.080 31.080 32.470 -1.390 RESID 136 (V): H 8.856 8.856 8.404 0.452 RESID 137 (N): N 129.009 129.009 123.902 5.107 RESID 137 (N): HA 5.173 5.173 4.821 0.352 RESID 137 (N): CA 48.083 48.083 51.471 -3.388 RESID 137 (N): CB 35.634 35.634 39.835 -4.201 RESID 137 (N): H 9.390 9.390 8.562 0.828 RESID 138 (Y): N 118.471 118.471 118.446 0.025 RESID 138 (Y): HA 4.478 4.478 4.049 0.429 RESID 138 (Y): CA 59.799 59.799 60.865 -1.067 RESID 138 (Y): CB 35.535 35.535 36.900 -1.365 RESID 138 (Y): H 8.075 8.075 7.898 0.177 RESID 139 (E): N 118.535 118.535 120.317 -1.782 RESID 139 (E): HA 3.838 3.838 4.028 -0.190 RESID 139 (E): CA 57.532 57.532 59.647 -2.115 RESID 139 (E): CB 25.940 25.940 28.541 -2.601 RESID 139 (E): H 7.925 7.925 7.807 0.118 RESID 140 (E): N 119.583 119.583 119.299 0.284 RESID 140 (E): HA 3.849 3.849 4.143 -0.294 RESID 140 (E): CA 56.082 56.082 58.418 -2.336 RESID 140 (E): CB 26.511 26.511 29.334 -2.822 RESID 140 (E): H 8.664 8.664 7.947 0.717 RESID 141 (F): N 123.810 123.810 121.198 2.612 RESID 141 (F): HA 3.721 3.721 4.217 -0.496 RESID 141 (F): CA 59.092 59.092 61.568 -2.476 RESID 141 (F): CB 37.705 37.705 39.359 -1.654 RESID 141 (F): H 8.395 8.395 8.009 0.386 RESID 142 (V): N 118.551 118.551 118.071 0.480 RESID 142 (V): HA 3.092 3.092 3.611 -0.519 RESID 142 (V): CA 64.182 64.182 66.059 -1.877 RESID 142 (V): CB 28.796 28.796 31.786 -2.990 RESID 142 (V): H 8.484 8.484 8.134 0.350 RESID 143 (Q): N 119.672 119.672 118.125 1.547 RESID 143 (Q): HA 3.838 3.838 4.057 -0.219 RESID 143 (Q): CA 56.273 56.273 58.040 -1.767 RESID 143 (Q): CB 24.912 24.912 28.715 -3.803 RESID 143 (Q): H 7.803 7.803 7.523 0.280 RESID 144 (M): N 116.710 116.710 116.853 -0.143 RESID 144 (M): HA 3.943 3.943 4.147 -0.204 RESID 144 (M): CA 55.387 55.387 56.958 -1.571 RESID 144 (M): CB 29.709 29.709 32.249 -2.540 RESID 144 (M): H 7.322 7.322 7.426 -0.104 RESID 145 (M): N 114.879 114.879 112.509 2.370 RESID 145 (M): HA 4.062 4.062 4.425 -0.363 RESID 145 (M): CA 53.291 53.291 55.703 -2.412 RESID 145 (M): CB 29.253 29.253 33.275 -4.022 RESID 145 (M): H 7.467 7.467 7.516 -0.049 RESID 146 (T): N 108.698 108.698 109.534 -0.836 RESID 146 (T): HA 4.136 4.136 4.324 -0.188 RESID 146 (T): CA 59.201 59.201 61.908 -2.708 RESID 146 (T): CB 67.404 67.404 69.496 -2.092 RESID 146 (T): H 7.551 7.551 7.369 0.182 RESID 147 (A): N 126.669 126.669 124.723 1.946 RESID 147 (A): HA 4.145 4.145 4.528 -0.383 RESID 147 (A): CA 50.073 50.073 51.719 -1.647 RESID 147 (A): CB 16.345 16.345 19.906 -3.561 RESID 147 (A): H 7.596 7.596 7.365 0.231 N HA C CA CB H RESID 3 (Q): 1.154 -0.334 ----- -2.378 ----- -0.016 RESID 4 (L): 1.724 -0.263 ----- -3.099 -1.428 -0.926 RESID 5 (T): -5.522 -0.286 ----- -1.917 -2.162 0.267 RESID 6 (E): 0.377 -0.305 ----- -1.726 -3.293 0.179 RESID 7 (E): 0.154 -0.276 ----- -1.796 -3.388 0.077 RESID 8 (Q): 1.429 -0.394 ----- -1.544 -2.230 -0.249 RESID 9 (I): 0.497 -0.390 ----- -0.655 ----- -0.512 RESID 10 (A): -0.225 -0.224 ----- -2.487 -3.105 0.407 RESID 11 (E): -0.352 -0.362 ----- -2.249 -2.685 -0.271 RESID 12 (F): -3.852 0.132 ----- -1.269 -3.247 0.309 RESID 13 (K): 3.446 0.742 ----- -1.894 -5.643 1.413 RESID 14 (E): 2.090 -0.280 ----- -2.239 -3.571 0.217 RESID 15 (A): 1.430 -0.467 ----- -1.611 -3.571 0.004 RESID 16 (F): 0.397 -0.944 ----- -0.477 -2.676 -0.069 RESID 17 (S): 0.881 -0.308 ----- -1.509 -2.459 0.151 RESID 18 (L): 0.402 -0.234 ----- -2.377 -3.869 -0.163 RESID 19 (F): -1.547 ----- ----- -2.783 ----- -0.744 RESID 20 (D): -2.779 -0.277 ----- -3.617 -3.337 -0.313 RESID 21 (K): 3.006 -0.377 ----- -1.775 -2.404 -0.338 RESID 22 (D): -5.356 -0.215 ----- -5.009 -5.024 -0.068 RESID 23 (G): 2.285 ----- ----- -1.351 ----- -1.066 RESID 24 (D): 1.007 -0.468 ----- -2.575 -4.044 -0.153 RESID 25 (G): 3.134 ----- ----- -2.938 ----- 2.257 RESID 26 (T): 0.722 -0.135 ----- -3.665 -2.218 -0.659 RESID 27 (I): 6.429 -0.176 ----- -1.080 -1.208 1.165 RESID 28 (T): -4.715 0.017 ----- -5.181 -0.728 0.198 RESID 29 (T): -2.492 -0.505 ----- -2.547 -3.287 0.624 RESID 30 (K): -0.167 -0.192 ----- -2.855 -2.151 -0.350 RESID 31 (E): 1.433 -0.239 ----- -2.146 -2.287 -0.536 RESID 32 (L): -0.969 -0.319 ----- -1.969 -2.380 0.899 RESID 33 (G): 0.854 ----- ----- -1.495 ----- 0.775 RESID 34 (T): -0.799 -0.169 ----- -1.873 -2.652 0.351 RESID 35 (V): 0.748 -0.350 ----- -1.380 -2.612 0.024 RESID 36 (M): -0.892 -0.352 ----- -0.913 -3.256 0.942 RESID 37 (R): 0.022 0.462 ----- -2.452 -3.388 -0.119 RESID 38 (S): 4.014 ----- ----- ----- ----- 0.234 RESID 39 (L): -1.306 -0.303 ----- -3.780 -4.649 0.130 RESID 40 (G): 1.032 ----- ----- -2.104 ----- -0.008 RESID 41 (Q): -2.078 -0.168 ----- -3.678 -4.194 -0.495 RESID 42 (N): -6.634 -0.066 ----- -3.020 -2.637 -0.050 RESID 44 (T): -0.915 -0.144 ----- -2.584 -2.182 0.623 RESID 45 (E): -0.883 -0.193 ----- -2.192 -3.746 -0.161 RESID 46 (A): -1.231 -0.384 ----- -2.228 -2.923 -0.093 RESID 47 (E): 0.616 -0.317 ----- -2.353 -2.544 -0.828 RESID 48 (L): -0.877 -0.215 ----- -2.787 -2.737 0.622 RESID 49 (Q): 0.071 -0.110 ----- -1.780 -2.103 0.151 RESID 50 (D): -1.519 -0.275 ----- -2.150 -3.694 0.123 RESID 51 (M): 3.029 -0.144 ----- -1.925 -3.116 0.478 RESID 52 (I): -3.593 -0.391 ----- -2.526 -3.839 0.059 RESID 53 (N): 2.539 -0.240 ----- -2.655 -3.169 0.158 RESID 54 (E): -1.599 -0.387 ----- -2.200 -4.015 -0.202 RESID 55 (V): -0.603 -0.071 ----- -4.023 -2.333 -0.332 RESID 56 (D): -2.378 -0.200 ----- -4.016 -3.507 -0.343 RESID 57 (A): 2.730 -0.098 ----- -2.332 ----- -0.543 RESID 58 (D): -4.988 -0.132 ----- -4.784 -4.721 -0.201 RESID 59 (G): 2.199 ----- ----- -0.993 ----- -1.401 RESID 60 (N): 0.013 -0.434 ----- -2.240 -5.340 -0.077 RESID 61 (G): 4.125 ----- ----- -2.531 ----- 2.114 RESID 62 (T): -2.489 -0.112 ----- -3.659 -2.229 -0.904 RESID 63 (I): -1.761 0.365 ----- -2.775 -3.798 0.526 RESID 64 (D): 2.181 0.152 ----- -4.396 -2.729 0.474 RESID 65 (F): 2.597 -0.526 ----- -0.458 ----- 0.391 RESID 67 (E): 3.917 -0.449 ----- -0.042 -2.112 -1.147 RESID 68 (F): 1.278 -0.599 ----- -3.590 -2.057 0.384 RESID 69 (L): 4.800 -0.268 ----- -1.883 -1.059 0.730 RESID 70 (T): -2.728 -0.118 ----- -2.171 -2.444 0.466 RESID 71 (M): 0.162 -0.343 ----- -2.309 -3.363 -0.294 RESID 72 (M): -2.228 -0.265 ----- -3.488 -4.989 0.188 RESID 73 (A): 2.047 -0.286 ----- -1.916 -3.204 0.834 RESID 74 (R): -2.223 -0.329 ----- -2.860 -5.158 -0.038 RESID 75 (K): 1.330 -0.518 ----- -1.902 -2.990 0.029 RESID 76 (M): -1.318 -0.130 ----- -2.308 -2.768 0.366 RESID 77 (K): 0.500 -0.295 ----- -2.946 -5.668 -0.155 RESID 78 (D): 1.314 -0.264 ----- -3.152 -2.303 0.219 RESID 79 (T): 4.486 0.110 ----- -3.012 -1.016 0.025 RESID 80 (D): 1.227 -0.520 ----- -3.271 -3.167 -0.357 RESID 81 (S): 0.959 -0.326 ----- -2.092 -2.084 -0.603 RESID 82 (E): -0.293 -0.240 ----- -2.152 -2.855 -0.264 RESID 83 (E): -0.040 -0.317 ----- -2.897 -2.184 -0.006 RESID 84 (E): -1.368 ----- ----- -3.625 0.713 0.632 RESID 85 (I): 0.108 -0.150 ----- -5.106 -2.237 0.241 RESID 86 (R): 0.898 -0.066 ----- -2.307 -2.595 0.297 RESID 87 (E): -0.196 -0.334 ----- -2.195 -3.135 -0.013 RESID 88 (A): -0.053 -0.333 ----- -2.142 -4.085 0.955 RESID 89 (F): 0.085 -0.932 ----- -1.546 -3.244 -0.191 RESID 90 (R): -1.342 -0.489 ----- -2.003 -1.806 0.083 RESID 91 (V): 0.205 -0.530 ----- -1.181 -3.035 -0.119 RESID 92 (F): -5.124 -0.343 ----- -3.112 -0.217 -0.602 RESID 93 (D): -1.330 -0.153 ----- -2.757 -2.762 0.132 RESID 94 (K): 1.474 -0.420 ----- -2.632 -3.026 -0.403 RESID 95 (D): -1.333 -0.229 ----- -3.093 -3.635 0.103 RESID 96 (G): 0.226 ----- ----- -1.838 ----- 0.033 RESID 97 (N): 0.607 -0.181 ----- -3.983 -2.268 -0.148 RESID 98 (G): 5.142 ----- ----- -3.960 ----- 2.009 RESID 99 (Y): -2.183 -0.135 ----- -3.134 -2.537 -0.101 RESID 100 (I): 3.376 0.305 ----- -2.370 -2.634 1.316 RESID 101 (S): 0.793 0.027 ----- -4.736 -0.001 0.441 RESID 102 (A): -4.059 -0.313 ----- -1.925 -3.635 0.262 RESID 103 (A): -1.939 -0.344 ----- -2.423 -3.223 -0.075 RESID 104 (E): 1.396 -0.335 ----- -2.247 -4.098 -0.311 RESID 105 (L): 0.895 0.045 ----- -2.195 -3.018 0.677 RESID 106 (R): 0.334 -0.123 ----- -1.677 -2.484 1.240 RESID 107 (H): 0.536 -0.141 ----- -2.704 -2.922 0.225 RESID 108 (V): -0.171 -0.648 ----- -1.916 -2.541 -0.152 RESID 109 (M): -2.162 -0.399 ----- -2.359 -4.468 0.316 RESID 110 (T): 1.172 -0.666 ----- -1.085 -2.625 0.125 RESID 111 (N): 2.967 -0.367 ----- -2.856 -3.516 -0.196 RESID 112 (L): 2.863 -0.140 ----- -2.121 -2.404 -0.374 RESID 113 (G): 0.763 ----- ----- -2.572 ----- 0.305 RESID 114 (E): 0.664 -0.273 ----- -3.362 -5.070 0.130 RESID 115 (K): 0.645 -0.281 ----- -2.517 -3.665 -0.224 RESID 116 (L): 0.234 -0.137 ----- -2.159 -3.845 -0.420 RESID 117 (T): -1.996 ----- ----- -2.565 -1.819 0.126 RESID 118 (D): -0.747 -0.412 ----- -1.975 -4.343 0.009 RESID 119 (E): 0.131 -0.128 ----- -1.798 -3.149 0.781 RESID 120 (E): 1.462 -0.490 ----- -1.960 -2.502 0.218 RESID 121 (V): 1.499 -0.276 ----- -1.523 -3.176 0.647 RESID 122 (D): -0.083 -0.203 ----- -2.968 -3.390 0.122 RESID 123 (E): 1.345 -0.287 ----- -2.045 -3.211 0.157 RESID 124 (M): 1.345 -0.324 ----- -2.116 -3.744 0.207 RESID 125 (I): -2.733 -0.783 ----- -3.916 -4.076 0.277 RESID 126 (R): -0.251 -0.286 ----- -1.545 -2.042 0.255 RESID 127 (E): -1.374 -0.481 ----- -1.615 -3.009 -0.585 RESID 128 (A): -2.211 -0.127 ----- -3.392 -1.487 -0.196 RESID 129 (D): -3.698 -0.426 ----- -2.595 -2.606 -1.024 RESID 130 (I): 6.511 -0.235 ----- -3.237 -2.177 -0.263 RESID 131 (D): -2.122 -0.295 ----- -2.346 -2.912 0.150 RESID 132 (G): -0.144 ----- ----- -1.422 ----- -0.770 RESID 133 (D): 0.281 -0.194 ----- -2.913 ----- 0.044 RESID 134 (G): 5.180 ----- ----- -2.261 ----- 2.194 RESID 135 (Q): -2.670 -0.516 ----- -2.989 -3.406 0.250 RESID 136 (V): 4.271 0.547 ----- -1.633 -1.390 0.452 RESID 137 (N): 5.107 0.352 ----- -3.388 -4.201 0.828 RESID 138 (Y): 0.025 0.429 ----- -1.067 -1.365 0.177 RESID 139 (E): -1.782 -0.190 ----- -2.115 -2.601 0.118 RESID 140 (E): 0.284 -0.294 ----- -2.336 -2.822 0.717 RESID 141 (F): 2.612 -0.496 ----- -2.476 -1.654 0.386 RESID 142 (V): 0.480 -0.519 ----- -1.877 -2.990 0.350 RESID 143 (Q): 1.547 -0.219 ----- -1.767 -3.803 0.280 RESID 144 (M): -0.143 -0.204 ----- -1.571 -2.540 -0.104 RESID 145 (M): 2.370 -0.363 ----- -2.412 -4.022 -0.049 RESID 146 (T): -0.836 -0.188 ----- -2.708 -2.092 0.182 RESID 147 (A): 1.946 -0.383 ----- -1.647 -3.561 0.231 DATA CS_STAT_INFO N RMS: 2.363 ppm Count: 144 Average Difference: -0.200 +/- 2.363 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 151 Average Difference: 0.205 +/- 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: 2.617 ppm Count: 143 Average Difference: 2.445 +/- 0.936 ppm DATA CS_STAT_INFO CB RMS: 3.125 ppm Count: 126 Average Difference: 2.935 +/- 1.077 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 144 Average Difference: -0.116 +/- 0.588 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.442 120.442 119.748 0.694 RESID 2 (D): HA 4.453 4.453 4.709 -0.256 RESID 2 (D): CA 51.929 51.929 54.380 -2.451 RESID 2 (D): CB 38.505 38.505 41.384 -2.879 RESID 2 (D): H 8.521 8.521 8.440 0.081 RESID 3 (Q): N 119.769 119.769 120.543 -0.774 RESID 3 (Q): HA 4.218 4.218 4.503 -0.285 RESID 3 (Q): CA 52.686 52.686 55.172 -2.486 RESID 3 (Q): H 8.199 8.199 7.932 0.267 RESID 4 (L): N 120.939 120.939 122.648 -1.709 RESID 4 (L): HA 4.483 4.483 4.620 -0.137 RESID 4 (L): CA 51.584 51.584 54.469 -2.885 RESID 4 (L): CB 40.561 40.561 43.244 -2.683 RESID 4 (L): H 7.510 7.510 8.437 -0.927 RESID 5 (T): N 112.777 112.777 114.898 -2.121 RESID 5 (T): HA 4.253 4.253 4.400 -0.147 RESID 5 (T): CA 57.873 57.873 62.131 -4.258 RESID 5 (T): CB 68.203 68.203 68.891 -0.688 RESID 5 (T): H 8.576 8.576 7.838 0.738 RESID 6 (E): N 120.254 120.254 120.119 0.135 RESID 6 (E): HA 3.794 3.794 4.095 -0.301 RESID 6 (E): CA 57.645 57.645 58.952 -1.307 RESID 6 (E): CB 26.286 26.286 29.257 -2.971 RESID 6 (E): H 8.874 8.874 8.640 0.234 RESID 7 (E): N 119.637 119.637 119.198 0.439 RESID 7 (E): HA 3.896 3.896 4.180 -0.284 RESID 7 (E): CA 57.176 57.176 58.974 -1.798 RESID 7 (E): CB 26.054 26.054 29.553 -3.499 RESID 7 (E): H 8.536 8.536 8.353 0.183 RESID 8 (Q): N 120.086 120.086 119.109 0.977 RESID 8 (Q): HA 3.838 3.838 4.264 -0.426 RESID 8 (Q): CA 56.411 56.411 58.301 -1.891 RESID 8 (Q): CB 26.625 26.625 29.217 -2.592 RESID 8 (Q): H 7.499 7.499 7.804 -0.305 RESID 9 (I): N 120.295 120.295 119.768 0.527 RESID 9 (I): HA 3.667 3.667 3.736 -0.069 RESID 9 (I): CA 64.046 64.046 65.041 -0.995 RESID 9 (I): H 8.405 8.405 8.749 -0.344 RESID 10 (A): N 121.503 121.503 121.540 -0.037 RESID 10 (A): HA 3.911 3.911 4.127 -0.216 RESID 10 (A): CA 52.657 52.657 55.309 -2.652 RESID 10 (A): CB 14.975 14.975 18.102 -3.127 RESID 10 (A): H 7.949 7.949 7.632 0.317 RESID 11 (E): N 118.352 118.352 118.764 -0.412 RESID 11 (E): HA 3.838 3.838 4.136 -0.298 RESID 11 (E): CA 56.673 56.673 58.728 -2.055 RESID 11 (E): CB 26.968 26.968 29.506 -2.538 RESID 11 (E): H 7.700 7.700 7.814 -0.114 RESID 12 (F): N 117.277 117.277 120.683 -3.406 RESID 12 (F): HA 4.477 4.477 4.264 0.213 RESID 12 (F): CA 59.655 59.655 62.512 -2.857 RESID 12 (F): CB 35.535 35.535 39.306 -3.772 RESID 12 (F): H 8.211 8.211 7.738 0.473 RESID 13 (K): N 122.928 122.928 119.158 3.770 RESID 13 (K): HA 3.925 3.925 3.934 -0.009 RESID 13 (K): CA 57.154 57.154 59.493 -2.340 RESID 13 (K): CB 26.169 26.169 32.190 -6.021 RESID 13 (K): H 8.925 8.925 7.926 0.999 RESID 14 (E): N 119.706 119.706 117.750 1.956 RESID 14 (E): HA 3.858 3.858 4.164 -0.306 RESID 14 (E): CA 56.336 56.336 58.917 -2.581 RESID 14 (E): CB 26.283 26.283 29.878 -3.595 RESID 14 (E): H 7.824 7.824 7.769 0.055 RESID 15 (A): N 123.880 123.880 122.559 1.321 RESID 15 (A): HA 3.867 3.867 4.237 -0.370 RESID 15 (A): CA 52.835 52.835 54.308 -1.473 RESID 15 (A): CB 15.203 15.203 18.345 -3.142 RESID 15 (A): H 8.124 8.124 8.072 0.052 RESID 16 (F): N 118.972 118.972 118.649 0.323 RESID 16 (F): HA 3.132 3.132 4.118 -0.986 RESID 16 (F): CA 58.983 58.983 59.607 -0.624 RESID 16 (F): CB 36.449 36.449 39.493 -3.044 RESID 16 (F): H 8.446 8.446 8.118 0.328 RESID 17 (S): N 114.737 114.737 114.038 0.699 RESID 17 (S): HA 3.902 3.902 4.322 -0.420 RESID 17 (S): CA 58.999 58.999 60.499 -1.500 RESID 17 (S): CB 60.436 60.436 62.974 -2.538 RESID 17 (S): H 7.874 7.874 7.750 0.124 RESID 18 (L): N 120.225 120.225 121.116 -0.891 RESID 18 (L): HA 3.785 3.785 4.076 -0.291 RESID 18 (L): CA 54.729 54.729 57.250 -2.521 RESID 18 (L): CB 38.162 38.162 42.222 -4.060 RESID 18 (L): H 7.183 7.183 7.240 -0.057 RESID 19 (F): N 112.357 112.357 113.514 -1.157 RESID 19 (F): CA 56.424 56.424 58.637 -2.213 RESID 19 (F): H 6.977 6.977 7.528 -0.551 RESID 20 (D): N 117.274 117.274 120.708 -3.434 RESID 20 (D): HA 4.432 4.432 4.855 -0.423 RESID 20 (D): CA 49.512 49.512 53.014 -3.502 RESID 20 (D): CB 36.677 36.677 40.061 -3.384 RESID 20 (D): H 7.446 7.446 7.567 -0.121 RESID 21 (K): N 124.296 124.296 121.393 2.903 RESID 21 (K): HA 3.838 3.838 4.195 -0.357 RESID 21 (K): CA 55.679 55.679 57.644 -1.965 RESID 21 (K): CB 29.595 29.595 32.318 -2.723 RESID 21 (K): H 7.520 7.520 8.114 -0.594 RESID 22 (D): N 113.761 113.761 118.890 -5.129 RESID 22 (D): HA 4.434 4.434 4.702 -0.268 RESID 22 (D): CA 50.061 50.061 54.889 -4.828 RESID 22 (D): CB 36.563 36.563 41.362 -4.799 RESID 22 (D): H 7.819 7.819 8.177 -0.358 RESID 23 (G): N 108.838 108.838 106.984 1.854 RESID 23 (G): CA 44.305 44.305 45.726 -1.421 RESID 23 (G): H 7.497 7.497 8.454 -0.957 RESID 24 (D): N 120.790 120.790 120.485 0.305 RESID 24 (D): HA 4.350 4.350 4.759 -0.409 RESID 24 (D): CA 50.853 50.853 53.943 -3.090 RESID 24 (D): CB 37.363 37.363 41.569 -4.206 RESID 24 (D): H 8.312 8.312 8.181 0.131 RESID 25 (G): N 112.499 112.499 109.819 2.680 RESID 25 (G): CA 42.420 42.420 45.106 -2.686 RESID 25 (G): H 10.352 10.352 8.198 2.154 RESID 26 (T): N 111.781 111.781 112.253 -0.472 RESID 26 (T): HA 5.316 5.316 5.752 -0.436 RESID 26 (T): CA 56.878 56.878 60.789 -3.911 RESID 26 (T): CB 70.031 70.031 72.280 -2.249 RESID 26 (T): H 8.018 8.018 9.021 -1.003 RESID 27 (I): N 126.162 126.162 124.826 1.336 RESID 27 (I): HA 4.658 4.658 4.544 0.114 RESID 27 (I): CA 58.477 58.477 60.180 -1.703 RESID 27 (I): CB 37.572 37.572 39.296 -1.724 RESID 27 (I): H 9.769 9.769 8.697 1.072 RESID 28 (T): N 116.311 116.311 119.656 -3.345 RESID 28 (T): HA 4.669 4.669 5.045 -0.376 RESID 28 (T): CA 56.878 56.878 60.802 -3.924 RESID 28 (T): CB 69.688 69.688 70.083 -0.395 RESID 28 (T): H 8.302 8.302 8.262 0.040 RESID 29 (T): N 112.465 112.465 114.192 -1.727 RESID 29 (T): HA 3.633 3.633 4.015 -0.382 RESID 29 (T): CA 63.820 63.820 66.304 -2.484 RESID 29 (T): CB 65.160 65.160 68.403 -3.243 RESID 29 (T): H 9.078 9.078 8.620 0.458 RESID 30 (K): N 120.792 120.792 120.709 0.083 RESID 30 (K): HA 3.955 3.955 4.214 -0.259 RESID 30 (K): CA 56.569 56.569 58.742 -2.173 RESID 30 (K): CB 29.595 29.595 30.959 -1.364 RESID 30 (K): H 7.467 7.467 8.470 -1.003 RESID 31 (E): N 121.359 121.359 120.899 0.460 RESID 31 (E): HA 3.906 3.906 4.170 -0.264 RESID 31 (E): CA 56.677 56.677 58.712 -2.035 RESID 31 (E): CB 27.082 27.082 29.722 -2.640 RESID 31 (E): H 7.574 7.574 7.633 -0.059 RESID 32 (L): N 120.087 120.087 120.869 -0.782 RESID 32 (L): HA 4.057 4.057 4.394 -0.337 RESID 32 (L): CA 55.572 55.572 57.710 -2.138 RESID 32 (L): CB 39.852 39.852 42.245 -2.393 RESID 32 (L): H 8.712 8.712 7.830 0.882 RESID 33 (G): N 105.634 105.634 104.644 0.990 RESID 33 (G): CA 45.637 45.637 47.117 -1.480 RESID 33 (G): H 8.696 8.696 7.769 0.927 RESID 34 (T): N 117.265 117.265 118.477 -1.212 RESID 34 (T): HA 3.810 3.810 3.981 -0.171 RESID 34 (T): CA 64.259 64.259 66.281 -2.022 RESID 34 (T): CB 66.033 66.033 68.649 -2.616 RESID 34 (T): H 7.785 7.785 7.392 0.393 RESID 35 (V): N 121.498 121.498 120.620 0.878 RESID 35 (V): HA 3.401 3.401 3.817 -0.416 RESID 35 (V): CA 64.308 64.308 65.350 -1.042 RESID 35 (V): CB 28.796 28.796 31.246 -2.450 RESID 35 (V): H 7.268 7.268 7.324 -0.056 RESID 36 (M): N 117.302 117.302 119.405 -2.103 RESID 36 (M): HA 3.842 3.842 4.184 -0.342 RESID 36 (M): CA 56.606 56.606 59.549 -2.943 RESID 36 (M): CB 28.453 28.453 32.163 -3.710 RESID 36 (M): H 8.487 8.487 7.595 0.892 RESID 37 (R): N 118.262 118.262 117.853 0.409 RESID 37 (R): HA 4.657 4.657 4.418 0.239 RESID 37 (R): CA 56.480 56.480 58.628 -2.148 RESID 37 (R): CB 26.740 26.740 30.429 -3.689 RESID 37 (R): H 8.330 8.330 8.163 0.167 RESID 38 (S): N 117.873 117.873 113.660 4.213 RESID 38 (S): H 7.815 7.815 7.674 0.141 RESID 39 (L): N 117.970 117.970 120.205 -2.235 RESID 39 (L): HA 4.072 4.072 4.410 -0.338 RESID 39 (L): CA 51.438 51.438 55.281 -3.843 RESID 39 (L): CB 38.162 38.162 42.219 -4.057 RESID 39 (L): H 7.326 7.326 7.219 0.107 RESID 40 (G): N 106.755 106.755 106.288 0.467 RESID 40 (G): CA 42.664 42.664 44.909 -2.245 RESID 40 (G): H 7.636 7.636 7.632 0.004 RESID 41 (Q): N 118.316 118.316 119.319 -1.003 RESID 41 (Q): HA 4.285 4.285 4.567 -0.282 RESID 41 (Q): CA 50.853 50.853 54.300 -3.447 RESID 41 (Q): CB 27.311 27.311 31.955 -4.644 RESID 41 (Q): H 7.827 7.827 8.248 -0.421 RESID 42 (N): N 115.866 115.866 120.247 -4.381 RESID 42 (N): HA 5.013 5.013 4.920 0.093 RESID 42 (N): CA 48.562 48.562 50.726 -2.164 RESID 42 (N): CB 36.318 36.318 39.358 -3.040 RESID 42 (N): H 8.557 8.557 8.541 0.016 RESID 44 (T): N 113.035 113.035 116.967 -3.932 RESID 44 (T): HA 4.296 4.296 4.626 -0.330 RESID 44 (T): CA 57.922 57.922 59.763 -1.841 RESID 44 (T): CB 68.317 68.317 71.968 -3.651 RESID 44 (T): H 8.694 8.694 7.906 0.788 RESID 45 (E): N 120.283 120.283 122.149 -1.866 RESID 45 (E): HA 3.896 3.896 4.096 -0.200 RESID 45 (E): CA 57.356 57.356 59.584 -2.228 RESID 45 (E): CB 25.716 25.716 29.395 -3.679 RESID 45 (E): H 8.687 8.687 8.950 -0.263 RESID 46 (A): N 120.685 120.685 122.218 -1.533 RESID 46 (A): HA 3.870 3.870 4.245 -0.375 RESID 46 (A): CA 52.316 52.316 54.740 -2.424 RESID 46 (A): CB 15.089 15.089 17.994 -2.905 RESID 46 (A): H 8.153 8.153 8.280 -0.127 RESID 47 (E): N 118.546 118.546 118.246 0.300 RESID 47 (E): HA 3.859 3.859 4.187 -0.328 RESID 47 (E): CA 56.508 56.508 59.009 -2.501 RESID 47 (E): CB 26.740 26.740 29.317 -2.577 RESID 47 (E): H 7.554 7.554 8.459 -0.905 RESID 48 (L): N 120.085 120.085 120.055 0.030 RESID 48 (L): HA 3.940 3.940 4.101 -0.161 RESID 48 (L): CA 55.368 55.368 57.912 -2.544 RESID 48 (L): CB 39.419 39.419 41.952 -2.533 RESID 48 (L): H 8.247 8.247 8.311 -0.064 RESID 49 (Q): N 118.119 118.119 117.252 0.867 RESID 49 (Q): HA 3.913 3.913 4.010 -0.097 RESID 49 (Q): CA 56.703 56.703 58.949 -2.246 RESID 49 (Q): CB 26.397 26.397 28.498 -2.101 RESID 49 (Q): H 7.891 7.891 7.988 -0.097 RESID 50 (D): N 119.263 119.263 120.777 -1.514 RESID 50 (D): HA 4.179 4.179 4.467 -0.288 RESID 50 (D): CA 54.876 54.876 56.855 -1.979 RESID 50 (D): CB 37.248 37.248 40.972 -3.724 RESID 50 (D): H 7.803 7.803 7.649 0.154 RESID 51 (M): N 120.178 120.178 117.125 3.053 RESID 51 (M): HA 3.966 3.966 4.213 -0.247 RESID 51 (M): CA 57.074 57.074 58.801 -1.727 RESID 51 (M): CB 29.975 29.975 33.208 -3.233 RESID 51 (M): H 7.831 7.831 7.465 0.366 RESID 52 (I): N 116.856 116.856 121.464 -4.608 RESID 52 (I): HA 3.348 3.348 3.722 -0.374 RESID 52 (I): CA 61.675 61.675 64.276 -2.601 RESID 52 (I): CB 33.822 33.822 37.392 -3.570 RESID 52 (I): H 7.703 7.703 7.951 -0.248 RESID 53 (N): N 117.417 117.417 114.861 2.556 RESID 53 (N): HA 4.253 4.253 4.490 -0.237 RESID 53 (N): CA 53.041 53.041 55.679 -2.638 RESID 53 (N): CB 35.078 35.078 38.294 -3.216 RESID 53 (N): H 8.187 8.187 7.899 0.288 RESID 54 (E): N 116.996 116.996 118.475 -1.479 RESID 54 (E): HA 3.859 3.859 4.180 -0.321 RESID 54 (E): CA 55.874 55.874 58.197 -2.323 RESID 54 (E): CB 26.397 26.397 30.248 -3.851 RESID 54 (E): H 7.391 7.391 7.583 -0.192 RESID 55 (V): N 114.596 114.596 116.779 -2.183 RESID 55 (V): HA 3.987 3.987 4.106 -0.119 RESID 55 (V): CA 58.945 58.945 62.935 -3.990 RESID 55 (V): CB 30.738 30.738 33.164 -2.426 RESID 55 (V): H 7.151 7.151 7.500 -0.349 RESID 56 (D): N 119.670 119.670 122.111 -2.441 RESID 56 (D): HA 4.317 4.317 4.396 -0.079 RESID 56 (D): CA 51.356 51.356 55.503 -4.147 RESID 56 (D): CB 37.591 37.591 41.227 -3.636 RESID 56 (D): H 7.913 7.913 8.221 -0.308 RESID 57 (A): N 131.491 131.491 128.701 2.790 RESID 57 (A): HA 4.101 4.101 4.167 -0.066 RESID 57 (A): CA 51.183 51.183 53.505 -2.322 RESID 57 (A): H 8.126 8.126 8.715 -0.589 RESID 58 (D): N 114.255 114.255 117.233 -2.978 RESID 58 (D): HA 4.434 4.434 4.642 -0.208 RESID 58 (D): CA 49.960 49.960 54.921 -4.961 RESID 58 (D): CB 36.563 36.563 41.840 -5.277 RESID 58 (D): H 8.130 8.130 8.133 -0.003 RESID 59 (G): N 108.987 108.987 108.491 0.496 RESID 59 (G): CA 44.296 44.296 45.331 -1.035 RESID 59 (G): H 7.504 7.504 8.633 -1.129 RESID 60 (N): N 118.770 118.770 119.073 -0.303 RESID 60 (N): HA 4.429 4.429 4.756 -0.327 RESID 60 (N): CA 49.859 49.859 52.208 -2.349 RESID 60 (N): CB 34.507 34.507 40.456 -5.949 RESID 60 (N): H 8.095 8.095 8.594 -0.499 RESID 61 (G): N 112.773 112.773 108.546 4.227 RESID 61 (G): CA 42.712 42.712 45.228 -2.516 RESID 61 (G): H 10.280 10.280 8.892 1.388 RESID 62 (T): N 108.117 108.117 110.686 -2.569 RESID 62 (T): HA 4.672 4.672 5.049 -0.377 RESID 62 (T): CA 56.878 56.878 59.794 -2.916 RESID 62 (T): CB 69.688 69.688 71.744 -2.056 RESID 62 (T): H 7.475 7.475 7.780 -0.305 RESID 63 (I): N 122.642 122.642 123.025 -0.383 RESID 63 (I): HA 4.796 4.796 4.428 0.368 RESID 63 (I): CA 57.812 57.812 60.008 -2.196 RESID 63 (I): CB 37.363 37.363 41.422 -4.059 RESID 63 (I): H 8.449 8.449 8.401 0.048 RESID 64 (D): N 128.633 128.633 125.969 2.664 RESID 64 (D): HA 5.316 5.316 5.307 0.009 RESID 64 (D): CA 49.280 49.280 52.820 -3.540 RESID 64 (D): CB 39.761 39.761 43.748 -3.987 RESID 64 (D): H 9.011 9.011 8.456 0.555 RESID 65 (F): N 118.892 118.892 116.071 2.821 RESID 65 (F): HA 3.767 3.767 4.403 -0.636 RESID 65 (F): CA 60.213 60.213 60.406 -0.193 RESID 65 (F): H 8.766 8.766 8.200 0.566 RESID 67 (E): N 118.675 118.675 116.473 2.202 RESID 67 (E): HA 3.837 3.837 4.327 -0.490 RESID 67 (E): CA 56.605 56.605 56.827 -0.222 RESID 67 (E): CB 26.397 26.397 28.070 -1.673 RESID 67 (E): H 7.487 7.487 8.781 -1.294 RESID 68 (F): N 123.182 123.182 121.418 1.764 RESID 68 (F): HA 3.668 3.668 4.355 -0.687 RESID 68 (F): CA 58.429 58.429 61.601 -3.172 RESID 68 (F): CB 37.591 37.591 39.855 -2.264 RESID 68 (F): H 8.066 8.066 7.697 0.369 RESID 69 (L): N 119.530 119.530 118.073 1.457 RESID 69 (L): HA 3.955 3.955 4.064 -0.109 RESID 69 (L): CA 54.774 54.774 57.047 -2.273 RESID 69 (L): CB 39.419 39.419 41.287 -1.868 RESID 69 (L): H 8.672 8.672 7.710 0.962 RESID 70 (T): N 113.765 113.765 114.664 -0.899 RESID 70 (T): HA 3.806 3.806 4.012 -0.206 RESID 70 (T): CA 63.861 63.861 66.548 -2.687 RESID 70 (T): CB 66.147 66.147 68.501 -2.354 RESID 70 (T): H 7.909 7.909 7.814 0.095 RESID 71 (M): N 119.518 119.518 120.256 -0.738 RESID 71 (M): HA 3.881 3.881 4.070 -0.189 RESID 71 (M): CA 56.106 56.106 58.929 -2.823 RESID 71 (M): CB 29.595 29.595 32.520 -2.925 RESID 71 (M): H 7.120 7.120 7.428 -0.308 RESID 72 (M): N 116.280 116.280 117.531 -1.251 RESID 72 (M): HA 3.817 3.817 4.139 -0.322 RESID 72 (M): CA 55.111 55.111 58.818 -3.707 RESID 72 (M): CB 27.892 27.892 32.864 -4.972 RESID 72 (M): H 7.737 7.737 7.617 0.120 RESID 73 (A): N 119.984 119.984 119.337 0.647 RESID 73 (A): HA 3.838 3.838 4.189 -0.351 RESID 73 (A): CA 51.812 51.812 54.055 -2.243 RESID 73 (A): CB 15.203 15.203 18.574 -3.371 RESID 73 (A): H 8.322 8.322 7.694 0.628 RESID 74 (R): N 116.354 116.354 118.727 -2.373 RESID 74 (R): HA 3.838 3.838 4.159 -0.321 RESID 74 (R): CA 55.957 55.957 59.023 -3.066 RESID 74 (R): CB 25.255 25.255 30.401 -5.146 RESID 74 (R): H 7.264 7.264 7.463 -0.199 RESID 75 (K): N 120.084 120.084 118.489 1.595 RESID 75 (K): HA 3.948 3.948 4.302 -0.354 RESID 75 (K): CA 54.859 54.859 57.086 -2.227 RESID 75 (K): CB 28.681 28.681 32.101 -3.420 RESID 75 (K): H 7.756 7.756 7.634 0.122 RESID 76 (M): N 117.139 117.139 118.012 -0.873 RESID 76 (M): HA 4.168 4.168 4.475 -0.307 RESID 76 (M): CA 54.704 54.704 54.752 -0.048 RESID 76 (M): CB 30.052 30.052 32.231 -2.179 RESID 76 (M): H 7.985 7.985 7.546 0.439 RESID 77 (K): N 116.614 116.614 118.093 -1.479 RESID 77 (K): HA 4.221 4.221 4.431 -0.210 RESID 77 (K): CA 53.184 53.184 56.523 -3.339 RESID 77 (K): CB 26.283 26.283 32.873 -6.590 RESID 77 (K): H 7.275 7.275 7.526 -0.251 RESID 78 (D): N 123.187 123.187 119.668 3.519 RESID 78 (D): HA 4.451 4.451 4.750 -0.299 RESID 78 (D): CA 51.732 51.732 54.934 -3.202 RESID 78 (D): CB 38.391 38.391 41.781 -3.390 RESID 78 (D): H 8.181 8.181 7.684 0.497 RESID 79 (T): N 114.325 114.325 112.188 2.137 RESID 79 (T): HA 4.034 4.034 3.911 0.123 RESID 79 (T): CA 61.322 61.322 64.349 -3.027 RESID 79 (T): CB 66.147 66.147 67.121 -0.974 RESID 79 (T): H 8.377 8.377 8.359 0.018 RESID 80 (D): N 120.844 120.844 120.132 0.712 RESID 80 (D): HA 4.305 4.305 4.824 -0.519 RESID 80 (D): CA 51.672 51.672 53.660 -1.988 RESID 80 (D): CB 37.591 37.591 40.978 -3.387 RESID 80 (D): H 8.223 8.223 8.531 -0.308 RESID 81 (S): N 115.729 115.729 114.815 0.914 RESID 81 (S): HA 3.911 3.911 4.815 -0.904 RESID 81 (S): CA 57.939 57.939 59.905 -1.966 RESID 81 (S): CB 60.664 60.664 62.917 -2.253 RESID 81 (S): H 7.785 7.785 8.221 -0.436 RESID 82 (E): N 121.960 121.960 122.751 -0.791 RESID 82 (E): HA 3.896 3.896 4.181 -0.285 RESID 82 (E): CA 56.829 56.829 58.823 -1.994 RESID 82 (E): CB 26.625 26.625 29.376 -2.751 RESID 82 (E): H 8.208 8.208 8.492 -0.284 RESID 83 (E): N 118.040 118.040 117.325 0.715 RESID 83 (E): HA 3.838 3.838 4.183 -0.345 RESID 83 (E): CA 55.945 55.945 58.655 -2.710 RESID 83 (E): CB 26.832 26.832 29.240 -2.408 RESID 83 (E): H 7.898 7.898 7.824 0.074 RESID 84 (E): N 118.825 118.825 119.907 -1.082 RESID 84 (E): CA 54.758 54.758 59.315 -4.557 RESID 84 (E): CB 30.852 30.852 29.959 0.893 RESID 84 (E): H 8.154 8.154 7.712 0.442 RESID 85 (I): N 119.310 119.310 119.393 -0.083 RESID 85 (I): HA 3.767 3.767 3.853 -0.086 RESID 85 (I): CA 59.858 59.858 64.400 -4.542 RESID 85 (I): CB 35.649 35.649 37.675 -2.026 RESID 85 (I): H 7.793 7.793 7.502 0.291 RESID 86 (R): N 120.640 120.640 119.774 0.866 RESID 86 (R): HA 3.925 3.925 4.094 -0.169 RESID 86 (R): CA 57.265 57.265 59.715 -2.450 RESID 86 (R): CB 26.854 26.854 29.448 -2.594 RESID 86 (R): H 8.177 8.177 7.882 0.295 RESID 87 (E): N 119.448 119.448 119.483 -0.035 RESID 87 (E): HA 3.852 3.852 4.243 -0.391 RESID 87 (E): CA 56.643 56.643 58.706 -2.063 RESID 87 (E): CB 26.054 26.054 29.462 -3.408 RESID 87 (E): H 7.828 7.828 7.668 0.160 RESID 88 (A): N 122.592 122.592 122.100 0.492 RESID 88 (A): HA 4.028 4.028 4.346 -0.318 RESID 88 (A): CA 52.596 52.596 54.492 -1.896 RESID 88 (A): CB 14.632 14.632 18.581 -3.949 RESID 88 (A): H 8.283 8.283 7.574 0.709 RESID 89 (F): N 119.245 119.245 119.501 -0.256 RESID 89 (F): HA 3.114 3.114 4.023 -0.909 RESID 89 (F): CA 59.545 59.545 61.480 -1.935 RESID 89 (F): CB 36.335 36.335 39.819 -3.484 RESID 89 (F): H 8.423 8.423 8.191 0.232 RESID 90 (R): N 117.455 117.455 118.531 -1.076 RESID 90 (R): HA 3.849 3.849 4.329 -0.480 RESID 90 (R): CA 56.313 56.313 58.971 -2.658 RESID 90 (R): CB 27.197 27.197 29.773 -2.576 RESID 90 (R): H 7.840 7.840 7.817 0.023 RESID 91 (V): N 118.698 118.698 118.826 -0.128 RESID 91 (V): HA 3.252 3.252 3.853 -0.601 RESID 91 (V): CA 63.333 63.333 64.435 -1.102 RESID 91 (V): CB 28.110 28.110 31.188 -3.078 RESID 91 (V): H 7.262 7.262 7.360 -0.098 RESID 92 (F): N 112.495 112.495 118.053 -5.558 RESID 92 (F): HA 3.934 3.934 4.351 -0.417 RESID 92 (F): CA 57.181 57.181 60.504 -3.323 RESID 92 (F): CB 39.419 39.419 40.366 -0.947 RESID 92 (F): H 6.693 6.693 7.405 -0.712 RESID 93 (D): N 117.214 117.214 117.598 -0.384 RESID 93 (D): HA 4.434 4.434 4.716 -0.282 RESID 93 (D): CA 49.781 49.781 53.000 -3.219 RESID 93 (D): CB 36.449 36.449 39.486 -3.037 RESID 93 (D): H 7.954 7.954 8.191 -0.237 RESID 94 (K): N 125.565 125.565 123.691 1.874 RESID 94 (K): HA 3.779 3.779 4.205 -0.426 RESID 94 (K): CA 55.679 55.679 58.584 -2.905 RESID 94 (K): CB 29.595 29.595 32.417 -2.822 RESID 94 (K): H 7.671 7.671 8.141 -0.470 RESID 95 (D): N 114.041 114.041 118.792 -4.751 RESID 95 (D): HA 4.408 4.408 4.672 -0.264 RESID 95 (D): CA 50.213 50.213 53.448 -3.235 RESID 95 (D): CB 36.563 36.563 41.252 -4.689 RESID 95 (D): H 7.944 7.944 7.936 0.008 RESID 96 (G): N 108.849 108.849 108.769 0.080 RESID 96 (G): CA 44.199 44.199 45.779 -1.580 RESID 96 (G): H 7.529 7.529 8.022 -0.493 RESID 97 (N): N 119.410 119.410 119.909 -0.499 RESID 97 (N): HA 4.424 4.424 4.534 -0.110 RESID 97 (N): CA 49.683 49.683 53.401 -3.719 RESID 97 (N): CB 36.563 36.563 38.437 -1.874 RESID 97 (N): H 8.234 8.234 8.387 -0.153 RESID 98 (G): N 112.073 112.073 105.856 6.217 RESID 98 (G): CA 42.176 42.176 45.304 -3.128 RESID 98 (G): H 10.298 10.298 8.158 2.140 RESID 99 (Y): N 116.011 116.011 117.042 -1.031 RESID 99 (Y): HA 4.818 4.818 4.897 -0.079 RESID 99 (Y): CA 53.681 53.681 55.884 -2.203 RESID 99 (Y): CB 39.875 39.875 40.242 -0.367 RESID 99 (Y): H 7.497 7.497 7.145 0.352 RESID 100 (I): N 126.793 126.793 120.412 6.381 RESID 100 (I): HA 4.423 4.423 4.265 0.158 RESID 100 (I): CA 58.629 58.629 60.370 -1.741 RESID 100 (I): CB 35.748 35.748 39.351 -3.603 RESID 100 (I): H 9.833 9.833 8.348 1.485 RESID 101 (S): N 123.825 123.825 123.293 0.532 RESID 101 (S): HA 4.657 4.657 4.918 -0.261 RESID 101 (S): CA 53.060 53.060 56.893 -3.833 RESID 101 (S): CB 64.091 64.091 64.761 -0.670 RESID 101 (S): H 8.870 8.870 8.847 0.023 RESID 102 (A): N 122.909 122.909 128.188 -5.279 RESID 102 (A): HA 3.764 3.764 4.103 -0.339 RESID 102 (A): CA 53.050 53.050 55.116 -2.066 RESID 102 (A): CB 14.975 14.975 18.676 -3.701 RESID 102 (A): H 9.209 9.209 8.601 0.608 RESID 103 (A): N 118.692 118.692 120.540 -1.848 RESID 103 (A): HA 3.874 3.874 4.115 -0.241 RESID 103 (A): CA 52.485 52.485 55.193 -2.708 RESID 103 (A): CB 15.203 15.203 18.398 -3.195 RESID 103 (A): H 8.146 8.146 7.890 0.256 RESID 104 (E): N 120.098 120.098 118.781 1.317 RESID 104 (E): HA 3.863 3.863 4.153 -0.290 RESID 104 (E): CA 56.575 56.575 59.153 -2.578 RESID 104 (E): CB 25.369 25.369 29.601 -4.232 RESID 104 (E): H 7.832 7.832 8.081 -0.249 RESID 105 (L): N 121.466 121.466 118.643 2.823 RESID 105 (L): HA 4.116 4.116 4.249 -0.133 RESID 105 (L): CA 55.696 55.696 58.145 -2.449 RESID 105 (L): CB 38.962 38.962 41.583 -2.621 RESID 105 (L): H 8.300 8.300 7.607 0.693 RESID 106 (R): N 118.978 118.978 119.137 -0.159 RESID 106 (R): HA 3.852 3.852 3.891 -0.039 RESID 106 (R): CA 57.434 57.434 60.175 -2.741 RESID 106 (R): CB 27.084 27.084 30.077 -2.993 RESID 106 (R): H 8.882 8.882 8.212 0.670 RESID 107 (H): N 118.543 118.543 118.232 0.311 RESID 107 (H): HA 4.200 4.200 4.318 -0.118 RESID 107 (H): CA 56.825 56.825 59.605 -2.780 RESID 107 (H): CB 26.740 26.740 29.793 -3.053 RESID 107 (H): H 7.991 7.991 7.794 0.197 RESID 108 (V): N 118.687 118.687 118.493 0.194 RESID 108 (V): HA 3.092 3.092 3.730 -0.638 RESID 108 (V): CA 64.210 64.210 66.155 -1.945 RESID 108 (V): CB 28.910 28.910 31.482 -2.572 RESID 108 (V): H 7.425 7.425 7.537 -0.112 RESID 109 (M): N 115.725 115.725 116.712 -0.987 RESID 109 (M): HA 3.944 3.944 4.235 -0.291 RESID 109 (M): CA 55.212 55.212 58.726 -3.514 RESID 109 (M): CB 27.425 27.425 32.848 -5.423 RESID 109 (M): H 7.972 7.972 7.493 0.479 RESID 110 (T): N 116.999 116.999 114.619 2.380 RESID 110 (T): HA 3.852 3.852 4.555 -0.703 RESID 110 (T): CA 63.918 63.918 64.566 -0.648 RESID 110 (T): CB 65.844 65.844 68.276 -2.432 RESID 110 (T): H 8.691 8.691 8.244 0.447 RESID 111 (N): N 123.893 123.893 120.775 3.118 RESID 111 (N): HA 4.241 4.241 4.599 -0.358 RESID 111 (N): CA 52.949 52.949 55.212 -2.264 RESID 111 (N): CB 34.964 34.964 38.527 -3.563 RESID 111 (N): H 7.911 7.911 8.085 -0.174 RESID 112 (L): N 119.244 119.244 117.628 1.616 RESID 112 (L): HA 4.072 4.072 4.136 -0.064 RESID 112 (L): CA 52.901 52.901 54.637 -1.736 RESID 112 (L): CB 39.533 39.533 42.112 -2.579 RESID 112 (L): H 7.618 7.618 7.382 0.236 RESID 113 (G): N 107.263 107.263 105.847 1.416 RESID 113 (G): CA 42.437 42.437 44.557 -2.120 RESID 113 (G): H 7.743 7.743 7.343 0.400 RESID 114 (E): N 120.073 120.073 118.817 1.256 RESID 114 (E): HA 4.290 4.290 4.533 -0.243 RESID 114 (E): CA 51.526 51.526 54.888 -3.362 RESID 114 (E): CB 27.539 27.539 32.526 -4.987 RESID 114 (E): H 7.857 7.857 7.860 -0.003 RESID 115 (K): N 124.142 124.142 124.315 -0.173 RESID 115 (K): HA 4.220 4.220 4.796 -0.576 RESID 115 (K): CA 52.894 52.894 55.766 -2.872 RESID 115 (K): CB 29.481 29.481 33.332 -3.851 RESID 115 (K): H 8.377 8.377 8.576 -0.199 RESID 116 (L): N 125.240 125.240 125.267 -0.027 RESID 116 (L): HA 4.472 4.472 4.676 -0.204 RESID 116 (L): CA 51.438 51.438 53.359 -1.921 RESID 116 (L): CB 40.675 40.675 45.014 -4.339 RESID 116 (L): H 8.002 8.002 8.492 -0.489 RESID 117 (T): N 113.520 113.520 112.760 0.760 RESID 117 (T): CA 57.922 57.922 60.611 -2.689 RESID 117 (T): CB 68.352 68.352 70.438 -2.086 RESID 117 (T): H 8.927 8.927 8.535 0.392 RESID 118 (D): N 120.859 120.859 121.167 -0.308 RESID 118 (D): HA 4.043 4.043 4.420 -0.377 RESID 118 (D): CA 55.165 55.165 57.469 -2.304 RESID 118 (D): CB 36.774 36.774 40.823 -4.049 RESID 118 (D): H 8.754 8.754 8.765 -0.011 RESID 119 (E): N 119.112 119.112 118.112 1.000 RESID 119 (E): HA 3.927 3.927 4.132 -0.205 RESID 119 (E): CA 57.190 57.190 59.209 -2.019 RESID 119 (E): CB 26.283 26.283 29.286 -3.003 RESID 119 (E): H 8.507 8.507 8.881 -0.374 RESID 120 (E): N 120.059 120.059 118.505 1.554 RESID 120 (E): HA 3.858 3.858 4.199 -0.341 RESID 120 (E): CA 56.459 56.459 58.223 -1.764 RESID 120 (E): CB 27.517 27.517 29.796 -2.279 RESID 120 (E): H 7.809 7.809 7.684 0.125 RESID 121 (V): N 120.512 120.512 118.660 1.852 RESID 121 (V): HA 3.472 3.472 3.721 -0.249 RESID 121 (V): CA 64.082 64.082 65.929 -1.847 RESID 121 (V): CB 28.567 28.567 32.040 -3.473 RESID 121 (V): H 7.898 7.898 7.435 0.463 RESID 122 (D): N 119.857 119.857 120.412 -0.555 RESID 122 (D): HA 4.168 4.168 4.342 -0.174 RESID 122 (D): CA 54.906 54.906 57.700 -2.794 RESID 122 (D): CB 37.477 37.477 40.867 -3.390 RESID 122 (D): H 7.897 7.897 7.930 -0.033 RESID 123 (E): N 119.630 119.630 118.443 1.187 RESID 123 (E): HA 3.838 3.838 4.089 -0.251 RESID 123 (E): CA 57.077 57.077 58.682 -1.605 RESID 123 (E): CB 26.169 26.169 29.655 -3.486 RESID 123 (E): H 7.963 7.963 7.784 0.179 RESID 124 (M): N 119.144 119.144 117.234 1.910 RESID 124 (M): HA 3.859 3.859 4.210 -0.351 RESID 124 (M): CA 56.508 56.508 58.703 -2.195 RESID 124 (M): CB 29.253 29.253 33.164 -3.911 RESID 124 (M): H 7.631 7.631 7.675 -0.044 RESID 125 (I): N 117.557 117.557 119.535 -1.978 RESID 125 (I): HA 3.284 3.284 3.920 -0.636 RESID 125 (I): CA 61.139 61.139 64.215 -3.076 RESID 125 (I): CB 34.050 34.050 37.701 -3.651 RESID 125 (I): H 7.669 7.669 7.459 0.210 RESID 126 (R): N 118.414 118.414 120.151 -1.737 RESID 126 (R): HA 3.858 3.858 4.179 -0.321 RESID 126 (R): CA 56.802 56.802 58.373 -1.571 RESID 126 (R): CB 27.425 27.425 29.293 -1.868 RESID 126 (R): H 7.952 7.952 7.566 0.386 RESID 127 (E): N 116.143 116.143 118.076 -1.933 RESID 127 (E): HA 3.858 3.858 4.263 -0.405 RESID 127 (E): CA 56.215 56.215 58.379 -2.163 RESID 127 (E): CB 27.197 27.197 29.744 -2.547 RESID 127 (E): H 7.294 7.294 8.029 -0.735 RESID 128 (A): N 116.994 116.994 120.086 -3.092 RESID 128 (A): HA 4.453 4.453 4.337 0.116 RESID 128 (A): CA 48.172 48.172 52.517 -4.345 RESID 128 (A): CB 19.772 19.772 20.552 -0.780 RESID 128 (A): H 7.110 7.110 7.284 -0.174 RESID 129 (D): N 117.846 117.846 121.137 -3.291 RESID 129 (D): HA 4.442 4.442 5.110 -0.668 RESID 129 (D): CA 51.633 51.633 54.392 -2.759 RESID 129 (D): CB 38.505 38.505 40.721 -2.216 RESID 129 (D): H 7.508 7.508 8.579 -1.071 RESID 130 (I): N 128.118 128.118 121.403 6.715 RESID 130 (I): HA 3.750 3.750 4.058 -0.308 RESID 130 (I): CA 60.583 60.583 63.675 -3.092 RESID 130 (I): CB 35.763 35.763 38.156 -2.393 RESID 130 (I): H 8.168 8.168 8.519 -0.351 RESID 131 (D): N 116.572 116.572 120.391 -3.819 RESID 131 (D): HA 4.296 4.296 4.584 -0.288 RESID 131 (D): CA 51.122 51.122 53.727 -2.605 RESID 131 (D): CB 37.477 37.477 41.172 -3.695 RESID 131 (D): H 8.136 8.136 8.284 -0.148 RESID 132 (G): N 108.411 108.411 109.193 -0.782 RESID 132 (G): CA 44.507 44.507 45.968 -1.461 RESID 132 (G): H 7.460 7.460 8.316 -0.856 RESID 133 (D): N 120.424 120.424 119.912 0.512 RESID 133 (D): HA 4.296 4.296 4.494 -0.198 RESID 133 (D): CA 50.853 50.853 54.299 -3.446 RESID 133 (D): H 8.177 8.177 8.254 -0.077 RESID 134 (G): N 112.396 112.396 108.114 4.282 RESID 134 (G): CA 43.053 43.053 45.284 -2.231 RESID 134 (G): H 10.043 10.043 7.799 2.244 RESID 135 (Q): N 115.588 115.588 118.834 -3.246 RESID 135 (Q): HA 4.804 4.804 5.171 -0.367 RESID 135 (Q): CA 50.415 50.415 53.719 -3.304 RESID 135 (Q): CB 30.281 30.281 33.488 -3.207 RESID 135 (Q): H 7.866 7.866 7.575 0.291 RESID 136 (V): N 124.910 124.910 122.328 2.582 RESID 136 (V): HA 4.999 4.999 4.390 0.609 RESID 136 (V): CA 58.707 58.707 60.857 -2.150 RESID 136 (V): CB 31.080 31.080 33.018 -1.938 RESID 136 (V): H 8.856 8.856 8.820 0.036 RESID 137 (N): N 129.009 129.009 123.814 5.195 RESID 137 (N): HA 5.173 5.173 5.155 0.018 RESID 137 (N): CA 48.083 48.083 52.057 -3.974 RESID 137 (N): CB 35.634 35.634 40.417 -4.783 RESID 137 (N): H 9.390 9.390 8.367 1.023 RESID 138 (Y): N 118.471 118.471 119.729 -1.258 RESID 138 (Y): HA 4.478 4.478 4.381 0.097 RESID 138 (Y): CA 59.799 59.799 62.542 -2.744 RESID 138 (Y): CB 35.535 35.535 38.981 -3.446 RESID 138 (Y): H 8.075 8.075 9.305 -1.230 RESID 139 (E): N 118.535 118.535 119.442 -0.907 RESID 139 (E): HA 3.838 3.838 4.146 -0.308 RESID 139 (E): CA 57.532 57.532 59.506 -1.974 RESID 139 (E): CB 25.940 25.940 29.452 -3.512 RESID 139 (E): H 7.925 7.925 8.330 -0.405 RESID 140 (E): N 119.583 119.583 119.455 0.128 RESID 140 (E): HA 3.849 3.849 4.150 -0.301 RESID 140 (E): CA 56.082 56.082 58.717 -2.635 RESID 140 (E): CB 26.511 26.511 29.910 -3.399 RESID 140 (E): H 8.664 8.664 8.472 0.192 RESID 141 (F): N 123.810 123.810 120.278 3.532 RESID 141 (F): HA 3.721 3.721 4.131 -0.410 RESID 141 (F): CA 59.092 59.092 61.325 -2.233 RESID 141 (F): CB 37.705 37.705 39.321 -1.616 RESID 141 (F): H 8.395 8.395 8.283 0.112 RESID 142 (V): N 118.551 118.551 119.287 -0.736 RESID 142 (V): HA 3.092 3.092 3.600 -0.508 RESID 142 (V): CA 64.182 64.182 66.203 -2.021 RESID 142 (V): CB 28.796 28.796 31.326 -2.530 RESID 142 (V): H 8.484 8.484 8.617 -0.133 RESID 143 (Q): N 119.672 119.672 117.870 1.802 RESID 143 (Q): HA 3.838 3.838 4.003 -0.165 RESID 143 (Q): CA 56.273 56.273 58.441 -2.168 RESID 143 (Q): CB 24.912 24.912 28.416 -3.504 RESID 143 (Q): H 7.803 7.803 7.601 0.202 RESID 144 (M): N 116.710 116.710 115.686 1.024 RESID 144 (M): HA 3.943 3.943 4.165 -0.222 RESID 144 (M): CA 55.387 55.387 56.566 -1.179 RESID 144 (M): CB 29.709 29.709 31.919 -2.210 RESID 144 (M): H 7.322 7.322 7.399 -0.077 RESID 145 (M): N 114.879 114.879 113.652 1.227 RESID 145 (M): HA 4.062 4.062 4.524 -0.462 RESID 145 (M): CA 53.291 53.291 55.817 -2.526 RESID 145 (M): CB 29.253 29.253 32.977 -3.724 RESID 145 (M): H 7.467 7.467 7.470 -0.003 RESID 146 (T): N 108.698 108.698 112.469 -3.771 RESID 146 (T): HA 4.136 4.136 4.411 -0.275 RESID 146 (T): CA 59.201 59.201 61.428 -2.227 RESID 146 (T): CB 67.404 67.404 69.653 -2.249 RESID 146 (T): H 7.551 7.551 7.389 0.162 RESID 147 (A): N 126.669 126.669 124.877 1.792 RESID 147 (A): HA 4.145 4.145 4.491 -0.346 RESID 147 (A): CA 50.073 50.073 51.944 -1.871 RESID 147 (A): CB 16.345 16.345 20.056 -3.711 RESID 147 (A): H 7.596 7.596 7.621 -0.025 N HA C CA CB H RESID 3 (Q): -0.774 -0.285 ----- -2.486 ----- 0.267 RESID 4 (L): -1.709 -0.137 ----- -2.885 -2.683 -0.927 RESID 5 (T): -2.121 -0.147 ----- -4.258 -0.688 0.738 RESID 6 (E): 0.135 -0.301 ----- -1.307 -2.971 0.234 RESID 7 (E): 0.439 -0.284 ----- -1.798 -3.499 0.183 RESID 8 (Q): 0.977 -0.426 ----- -1.891 -2.592 -0.305 RESID 9 (I): 0.527 -0.069 ----- -0.995 ----- -0.344 RESID 10 (A): -0.037 -0.216 ----- -2.652 -3.127 0.317 RESID 11 (E): -0.412 -0.298 ----- -2.055 -2.538 -0.114 RESID 12 (F): -3.406 0.213 ----- -2.857 -3.772 0.473 RESID 13 (K): 3.770 -0.009 ----- -2.340 -6.021 0.999 RESID 14 (E): 1.956 -0.306 ----- -2.581 -3.595 0.055 RESID 15 (A): 1.321 -0.370 ----- -1.473 -3.142 0.052 RESID 16 (F): 0.323 -0.986 ----- -0.624 -3.044 0.328 RESID 17 (S): 0.699 -0.420 ----- -1.500 -2.538 0.124 RESID 18 (L): -0.891 -0.291 ----- -2.521 -4.060 -0.057 RESID 19 (F): -1.157 ----- ----- -2.213 ----- -0.551 RESID 20 (D): -3.434 -0.423 ----- -3.502 -3.384 -0.121 RESID 21 (K): 2.903 -0.357 ----- -1.965 -2.723 -0.594 RESID 22 (D): -5.129 -0.268 ----- -4.828 -4.799 -0.358 RESID 23 (G): 1.854 ----- ----- -1.421 ----- -0.957 RESID 24 (D): 0.305 -0.409 ----- -3.090 -4.206 0.131 RESID 25 (G): 2.680 ----- ----- -2.686 ----- 2.154 RESID 26 (T): -0.472 -0.436 ----- -3.911 -2.249 -1.003 RESID 27 (I): 1.336 0.114 ----- -1.703 -1.724 1.072 RESID 28 (T): -3.345 -0.376 ----- -3.924 -0.395 0.040 RESID 29 (T): -1.727 -0.382 ----- -2.484 -3.243 0.458 RESID 30 (K): 0.083 -0.259 ----- -2.173 -1.364 -1.003 RESID 31 (E): 0.460 -0.264 ----- -2.035 -2.640 -0.059 RESID 32 (L): -0.782 -0.337 ----- -2.138 -2.393 0.882 RESID 33 (G): 0.990 ----- ----- -1.480 ----- 0.927 RESID 34 (T): -1.212 -0.171 ----- -2.022 -2.616 0.393 RESID 35 (V): 0.878 -0.416 ----- -1.042 -2.450 -0.056 RESID 36 (M): -2.103 -0.342 ----- -2.943 -3.710 0.892 RESID 37 (R): 0.409 0.239 ----- -2.148 -3.689 0.167 RESID 38 (S): 4.213 ----- ----- ----- ----- 0.141 RESID 39 (L): -2.235 -0.338 ----- -3.843 -4.057 0.107 RESID 40 (G): 0.467 ----- ----- -2.245 ----- 0.004 RESID 41 (Q): -1.003 -0.282 ----- -3.447 -4.644 -0.421 RESID 42 (N): -4.381 0.093 ----- -2.164 -3.040 0.016 RESID 44 (T): -3.932 -0.330 ----- -1.841 -3.651 0.788 RESID 45 (E): -1.866 -0.200 ----- -2.228 -3.679 -0.263 RESID 46 (A): -1.533 -0.375 ----- -2.424 -2.905 -0.127 RESID 47 (E): 0.300 -0.328 ----- -2.501 -2.577 -0.905 RESID 48 (L): 0.030 -0.161 ----- -2.544 -2.533 -0.064 RESID 49 (Q): 0.867 -0.097 ----- -2.246 -2.101 -0.097 RESID 50 (D): -1.514 -0.288 ----- -1.979 -3.724 0.154 RESID 51 (M): 3.053 -0.247 ----- -1.727 -3.233 0.366 RESID 52 (I): -4.608 -0.374 ----- -2.601 -3.570 -0.248 RESID 53 (N): 2.556 -0.237 ----- -2.638 -3.216 0.288 RESID 54 (E): -1.479 -0.321 ----- -2.323 -3.851 -0.192 RESID 55 (V): -2.183 -0.119 ----- -3.990 -2.426 -0.349 RESID 56 (D): -2.441 -0.079 ----- -4.147 -3.636 -0.308 RESID 57 (A): 2.790 -0.066 ----- -2.322 ----- -0.589 RESID 58 (D): -2.978 -0.208 ----- -4.961 -5.277 -0.003 RESID 59 (G): 0.496 ----- ----- -1.035 ----- -1.129 RESID 60 (N): -0.303 -0.327 ----- -2.349 -5.949 -0.499 RESID 61 (G): 4.227 ----- ----- -2.516 ----- 1.388 RESID 62 (T): -2.569 -0.377 ----- -2.916 -2.056 -0.305 RESID 63 (I): -0.383 0.368 ----- -2.196 -4.059 0.048 RESID 64 (D): 2.664 0.009 ----- -3.540 -3.987 0.555 RESID 65 (F): 2.821 -0.636 ----- -0.193 ----- 0.566 RESID 67 (E): 2.202 -0.490 ----- -0.222 -1.673 -1.294 RESID 68 (F): 1.764 -0.687 ----- -3.172 -2.264 0.369 RESID 69 (L): 1.457 -0.109 ----- -2.273 -1.868 0.962 RESID 70 (T): -0.899 -0.206 ----- -2.687 -2.354 0.095 RESID 71 (M): -0.738 -0.189 ----- -2.823 -2.925 -0.308 RESID 72 (M): -1.251 -0.322 ----- -3.707 -4.972 0.120 RESID 73 (A): 0.647 -0.351 ----- -2.243 -3.371 0.628 RESID 74 (R): -2.373 -0.321 ----- -3.066 -5.146 -0.199 RESID 75 (K): 1.595 -0.354 ----- -2.227 -3.420 0.122 RESID 76 (M): -0.873 -0.307 ----- -0.048 -2.179 0.439 RESID 77 (K): -1.479 -0.210 ----- -3.339 -6.590 -0.251 RESID 78 (D): 3.519 -0.299 ----- -3.202 -3.390 0.497 RESID 79 (T): 2.137 0.123 ----- -3.027 -0.974 0.018 RESID 80 (D): 0.712 -0.519 ----- -1.988 -3.387 -0.308 RESID 81 (S): 0.914 -0.904 ----- -1.966 -2.253 -0.436 RESID 82 (E): -0.791 -0.285 ----- -1.994 -2.751 -0.284 RESID 83 (E): 0.715 -0.345 ----- -2.710 -2.408 0.074 RESID 84 (E): -1.082 ----- ----- -4.557 0.893 0.442 RESID 85 (I): -0.083 -0.086 ----- -4.542 -2.026 0.291 RESID 86 (R): 0.866 -0.169 ----- -2.450 -2.594 0.295 RESID 87 (E): -0.035 -0.391 ----- -2.063 -3.408 0.160 RESID 88 (A): 0.492 -0.318 ----- -1.896 -3.949 0.709 RESID 89 (F): -0.256 -0.909 ----- -1.935 -3.484 0.232 RESID 90 (R): -1.076 -0.480 ----- -2.658 -2.576 0.023 RESID 91 (V): -0.128 -0.601 ----- -1.102 -3.078 -0.098 RESID 92 (F): -5.558 -0.417 ----- -3.323 -0.947 -0.712 RESID 93 (D): -0.384 -0.282 ----- -3.219 -3.037 -0.237 RESID 94 (K): 1.874 -0.426 ----- -2.905 -2.822 -0.470 RESID 95 (D): -4.751 -0.264 ----- -3.235 -4.689 0.008 RESID 96 (G): 0.080 ----- ----- -1.580 ----- -0.493 RESID 97 (N): -0.499 -0.110 ----- -3.719 -1.874 -0.153 RESID 98 (G): 6.217 ----- ----- -3.128 ----- 2.140 RESID 99 (Y): -1.031 -0.079 ----- -2.203 -0.367 0.352 RESID 100 (I): 6.381 0.158 ----- -1.741 -3.603 1.485 RESID 101 (S): 0.532 -0.261 ----- -3.833 -0.670 0.023 RESID 102 (A): -5.279 -0.339 ----- -2.066 -3.701 0.608 RESID 103 (A): -1.848 -0.241 ----- -2.708 -3.195 0.256 RESID 104 (E): 1.317 -0.290 ----- -2.578 -4.232 -0.249 RESID 105 (L): 2.823 -0.133 ----- -2.449 -2.621 0.693 RESID 106 (R): -0.159 -0.039 ----- -2.741 -2.993 0.670 RESID 107 (H): 0.311 -0.118 ----- -2.780 -3.053 0.197 RESID 108 (V): 0.194 -0.638 ----- -1.945 -2.572 -0.112 RESID 109 (M): -0.987 -0.291 ----- -3.514 -5.423 0.479 RESID 110 (T): 2.380 -0.703 ----- -0.648 -2.432 0.447 RESID 111 (N): 3.118 -0.358 ----- -2.264 -3.563 -0.174 RESID 112 (L): 1.616 -0.064 ----- -1.736 -2.579 0.236 RESID 113 (G): 1.416 ----- ----- -2.120 ----- 0.400 RESID 114 (E): 1.256 -0.243 ----- -3.362 -4.987 -0.003 RESID 115 (K): -0.173 -0.576 ----- -2.872 -3.851 -0.199 RESID 116 (L): -0.027 -0.204 ----- -1.921 -4.339 -0.489 RESID 117 (T): 0.760 ----- ----- -2.689 -2.086 0.392 RESID 118 (D): -0.308 -0.377 ----- -2.304 -4.049 -0.011 RESID 119 (E): 1.000 -0.205 ----- -2.019 -3.003 -0.374 RESID 120 (E): 1.554 -0.341 ----- -1.764 -2.279 0.125 RESID 121 (V): 1.852 -0.249 ----- -1.847 -3.473 0.463 RESID 122 (D): -0.555 -0.174 ----- -2.794 -3.390 -0.033 RESID 123 (E): 1.187 -0.251 ----- -1.605 -3.486 0.179 RESID 124 (M): 1.910 -0.351 ----- -2.195 -3.911 -0.044 RESID 125 (I): -1.978 -0.636 ----- -3.076 -3.651 0.210 RESID 126 (R): -1.737 -0.321 ----- -1.571 -1.868 0.386 RESID 127 (E): -1.933 -0.405 ----- -2.163 -2.547 -0.735 RESID 128 (A): -3.092 0.116 ----- -4.345 -0.780 -0.174 RESID 129 (D): -3.291 -0.668 ----- -2.759 -2.216 -1.071 RESID 130 (I): 6.715 -0.308 ----- -3.092 -2.393 -0.351 RESID 131 (D): -3.819 -0.288 ----- -2.605 -3.695 -0.148 RESID 132 (G): -0.782 ----- ----- -1.461 ----- -0.856 RESID 133 (D): 0.512 -0.198 ----- -3.446 ----- -0.077 RESID 134 (G): 4.282 ----- ----- -2.231 ----- 2.244 RESID 135 (Q): -3.246 -0.367 ----- -3.304 -3.207 0.291 RESID 136 (V): 2.582 0.609 ----- -2.150 -1.938 0.036 RESID 137 (N): 5.195 0.018 ----- -3.974 -4.783 1.023 RESID 138 (Y): -1.258 0.097 ----- -2.744 -3.446 -1.230 RESID 139 (E): -0.907 -0.308 ----- -1.974 -3.512 -0.405 RESID 140 (E): 0.128 -0.301 ----- -2.635 -3.399 0.192 RESID 141 (F): 3.532 -0.410 ----- -2.233 -1.616 0.112 RESID 142 (V): -0.736 -0.508 ----- -2.021 -2.530 -0.133 RESID 143 (Q): 1.802 -0.165 ----- -2.168 -3.504 0.202 RESID 144 (M): 1.024 -0.222 ----- -1.179 -2.210 -0.077 RESID 145 (M): 1.227 -0.462 ----- -2.526 -3.724 -0.003 RESID 146 (T): -3.771 -0.275 ----- -2.227 -2.249 0.162 RESID 147 (A): 1.792 -0.346 ----- -1.871 -3.711 -0.025 DATA CS_STAT_INFO N RMS: 2.290 ppm Count: 144 Average Difference: -0.066 +/- 2.297 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 151 Average Difference: 0.223 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.621 ppm Count: 143 Average Difference: 2.467 +/- 0.888 ppm DATA CS_STAT_INFO CB RMS: 3.269 ppm Count: 126 Average Difference: 3.058 +/- 1.162 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 144 Average Difference: -0.074 +/- 0.582 ppm