For BMRB entry 19432: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (F): N 122.249 122.249 119.958 2.291 RESID 2 (F): HA 4.730 4.730 4.317 0.413 RESID 2 (F): CA 57.735 57.735 58.575 -0.840 RESID 2 (F): CB 39.793 39.793 38.942 0.851 RESID 2 (F): H 8.379 8.379 8.186 0.193 RESID 3 (T): N 117.496 117.496 115.981 1.515 RESID 3 (T): CA 61.631 61.631 61.192 0.439 RESID 3 (T): CB 69.982 69.982 70.749 -0.767 RESID 3 (T): H 8.086 8.086 7.717 0.369 RESID 7 (P): HA 4.425 4.425 4.829 -0.404 RESID 7 (P): CA 62.500 62.500 61.257 1.243 RESID 7 (P): CB 32.050 32.050 30.946 1.104 RESID 8 (N): CA 51.400 51.400 53.833 -2.433 RESID 8 (N): CB 38.100 38.100 38.971 -0.871 RESID 9 (P): HA 4.750 4.750 4.714 0.036 RESID 9 (P): CA 63.016 63.016 60.232 2.784 RESID 9 (P): CB 33.320 33.320 31.711 1.609 RESID 10 (R): HA 5.639 5.639 4.356 1.283 RESID 10 (R): CA 54.672 54.672 55.832 -1.160 RESID 10 (R): CB 33.705 33.705 31.366 2.339 RESID 11 (V): N 115.123 115.123 119.087 -3.964 RESID 11 (V): HA 5.320 5.320 4.552 0.768 RESID 11 (V): CA 58.338 58.338 61.315 -2.977 RESID 11 (V): CB 35.714 35.714 35.529 0.185 RESID 11 (V): H 9.151 9.151 8.294 0.857 RESID 12 (F): N 116.080 116.080 122.319 -6.239 RESID 12 (F): HA 6.130 6.130 5.050 1.080 RESID 12 (F): CA 55.550 55.550 55.401 0.149 RESID 12 (F): CB 44.022 44.022 43.078 0.945 RESID 12 (F): H 8.662 8.662 8.168 0.494 RESID 13 (F): N 116.177 116.177 123.573 -7.396 RESID 13 (F): HA 5.342 5.342 5.428 -0.086 RESID 13 (F): CA 53.220 53.220 55.047 -1.827 RESID 13 (F): CB 43.845 43.845 41.975 1.869 RESID 13 (F): H 8.961 8.961 7.715 1.246 RESID 14 (D): N 124.431 124.431 118.914 5.517 RESID 14 (D): HA 5.481 5.481 4.842 0.639 RESID 14 (D): CA 54.813 54.813 52.709 2.103 RESID 14 (D): CB 41.831 41.831 44.465 -2.634 RESID 14 (D): H 9.212 9.212 8.930 0.282 RESID 15 (M): N 118.594 118.594 122.961 -4.367 RESID 15 (M): HA 5.726 5.726 4.885 0.841 RESID 15 (M): CA 52.013 52.013 54.729 -2.716 RESID 15 (M): CB 31.692 31.692 33.842 -2.150 RESID 15 (M): H 8.683 8.683 8.331 0.352 RESID 16 (S): N 118.039 118.039 121.476 -3.437 RESID 16 (S): HA 5.123 5.123 4.897 0.226 RESID 16 (S): CA 56.684 56.684 58.167 -1.483 RESID 16 (S): CB 65.897 65.897 66.226 -0.329 RESID 16 (S): H 9.728 9.728 8.007 1.721 RESID 17 (V): N 120.337 120.337 121.101 -0.764 RESID 17 (V): HA 4.718 4.718 4.667 0.051 RESID 17 (V): CA 61.450 61.450 61.457 -0.007 RESID 17 (V): CB 34.587 34.587 34.769 -0.182 RESID 17 (V): H 8.633 8.633 8.339 0.294 RESID 18 (G): N 118.094 118.094 105.946 12.148 RESID 18 (G): CA 47.383 47.383 41.789 5.594 RESID 18 (G): H 9.764 9.764 7.979 1.785 RESID 19 (G): N 105.454 105.454 116.762 -11.308 RESID 19 (G): CA 44.888 44.888 46.653 -1.765 RESID 19 (G): H 9.266 9.266 8.792 0.474 RESID 20 (Q): N 118.974 118.974 122.363 -3.389 RESID 20 (Q): CA 52.016 52.016 55.650 -3.634 RESID 20 (Q): H 7.397 7.397 8.413 -1.016 RESID 21 (P): HA 4.271 4.271 4.890 -0.619 RESID 21 (P): CA 64.150 64.150 59.770 4.380 RESID 21 (P): CB 32.087 32.087 34.447 -2.360 RESID 22 (A): HA 4.678 4.678 4.180 0.498 RESID 22 (A): CA 51.291 51.291 52.211 -0.920 RESID 22 (A): CB 21.050 21.050 19.775 1.275 RESID 23 (G): N 105.987 105.987 113.298 -7.311 RESID 23 (G): CA 44.068 44.068 45.428 -1.360 RESID 23 (G): H 7.679 7.679 8.557 -0.878 RESID 24 (R): N 119.803 119.803 117.667 2.136 RESID 24 (R): HA 5.618 5.618 4.505 1.113 RESID 24 (R): CA 54.707 54.707 56.658 -1.951 RESID 24 (R): H 8.166 8.166 7.527 0.639 RESID 25 (I): N 125.907 125.907 119.423 6.484 RESID 25 (I): HA 4.610 4.610 4.586 0.024 RESID 25 (I): CA 60.707 60.707 60.657 0.050 RESID 25 (I): CB 41.638 41.638 40.972 0.666 RESID 25 (I): H 9.465 9.465 8.391 1.074 RESID 26 (V): N 126.667 126.667 122.311 4.356 RESID 26 (V): HA 4.972 4.972 4.407 0.565 RESID 26 (V): CA 61.542 61.542 61.541 0.001 RESID 26 (V): CB 33.449 33.449 34.592 -1.143 RESID 26 (V): H 8.912 8.912 8.265 0.647 RESID 27 (M): N 127.395 127.395 126.948 0.447 RESID 27 (M): HA 4.899 4.899 4.893 0.006 RESID 27 (M): CA 54.199 54.199 54.399 -0.200 RESID 27 (M): CB 36.901 36.901 34.545 2.356 RESID 27 (M): H 9.502 9.502 8.082 1.420 RESID 28 (E): N 123.887 123.887 125.915 -2.028 RESID 28 (E): HA 4.917 4.917 4.913 0.004 RESID 28 (E): CA 54.395 54.395 55.481 -1.086 RESID 28 (E): CB 32.923 32.923 34.326 -1.403 RESID 28 (E): H 8.896 8.896 9.276 -0.380 RESID 29 (L): N 122.571 122.571 122.620 -0.049 RESID 29 (L): HA 4.752 4.752 4.624 0.128 RESID 29 (L): CA 51.900 51.900 53.064 -1.164 RESID 29 (L): CB 43.834 43.834 44.937 -1.103 RESID 29 (L): H 8.281 8.281 8.523 -0.242 RESID 30 (F): N 124.012 124.012 124.909 -0.897 RESID 30 (F): HA 5.112 5.112 4.563 0.549 RESID 30 (F): CA 52.997 52.997 56.998 -4.001 RESID 30 (F): CB 35.052 35.052 41.029 -5.977 RESID 30 (F): H 9.124 9.124 7.815 1.309 RESID 31 (A): N 131.163 131.163 123.282 7.881 RESID 31 (A): HA 3.890 3.890 4.482 -0.592 RESID 31 (A): CA 54.679 54.679 51.758 2.921 RESID 31 (A): CB 18.692 18.692 19.774 -1.082 RESID 31 (A): H 8.549 8.549 7.879 0.670 RESID 32 (D): N 113.866 113.866 123.992 -10.126 RESID 32 (D): HA 4.270 4.270 4.787 -0.517 RESID 32 (D): CA 55.214 55.214 54.122 1.092 RESID 32 (D): CB 39.528 39.528 40.284 -0.756 RESID 32 (D): H 8.624 8.624 9.112 -0.488 RESID 33 (T): N 114.350 114.350 113.210 1.140 RESID 33 (T): HA 4.410 4.410 4.472 -0.062 RESID 33 (T): CA 64.778 64.778 63.429 1.349 RESID 33 (T): CB 70.914 70.914 69.196 1.718 RESID 33 (T): H 7.713 7.713 8.097 -0.384 RESID 34 (T): N 111.150 111.150 115.936 -4.786 RESID 34 (T): HA 4.550 4.550 4.224 0.326 RESID 34 (T): CA 57.488 57.488 64.495 -7.007 RESID 34 (T): CB 69.615 69.615 69.312 0.303 RESID 34 (T): H 8.672 8.672 8.145 0.527 RESID 35 (P): HA 4.490 4.490 5.332 -0.842 RESID 35 (P): CA 66.051 66.051 60.518 5.533 RESID 35 (P): CB 31.400 31.400 32.909 -1.509 RESID 36 (R): HA 4.048 4.048 4.850 -0.802 RESID 36 (R): CA 60.075 60.075 57.656 2.419 RESID 36 (R): CB 29.640 29.640 31.070 -1.430 RESID 37 (T): N 123.190 123.190 112.612 10.578 RESID 37 (T): HA 4.051 4.051 4.109 -0.058 RESID 37 (T): CA 67.405 67.405 65.863 1.542 RESID 37 (T): CB 68.938 68.938 67.806 1.132 RESID 37 (T): H 10.152 10.152 8.595 1.557 RESID 38 (A): N 125.206 125.206 121.276 3.930 RESID 38 (A): HA 4.140 4.140 3.998 0.142 RESID 38 (A): CA 55.748 55.748 56.549 -0.801 RESID 38 (A): CB 18.579 18.579 18.275 0.304 RESID 38 (A): H 9.031 9.031 7.923 1.108 RESID 39 (E): N 117.656 117.656 120.790 -3.134 RESID 39 (E): HA 4.528 4.528 4.343 0.185 RESID 39 (E): CA 58.126 58.126 59.589 -1.463 RESID 39 (E): CB 28.429 28.429 28.898 -0.469 RESID 39 (E): H 8.031 8.031 7.919 0.112 RESID 40 (N): N 115.188 115.188 116.866 -1.678 RESID 40 (N): HA 4.006 4.006 4.345 -0.339 RESID 40 (N): CA 56.750 56.750 56.202 0.548 RESID 40 (N): CB 40.005 40.005 37.929 2.075 RESID 40 (N): H 7.122 7.122 8.056 -0.934 RESID 41 (F): N 117.401 117.401 120.094 -2.693 RESID 41 (F): HA 4.080 4.080 4.232 -0.152 RESID 41 (F): CA 61.836 61.836 60.715 1.121 RESID 41 (F): CB 40.068 40.068 38.339 1.729 RESID 41 (F): H 6.997 6.997 8.358 -1.361 RESID 42 (R): N 118.815 118.815 119.328 -0.513 RESID 42 (R): HA 3.663 3.663 3.996 -0.333 RESID 42 (R): CA 60.544 60.544 59.651 0.893 RESID 42 (R): CB 30.322 30.322 30.280 0.042 RESID 42 (R): H 8.964 8.964 7.504 1.460 RESID 43 (A): N 118.326 118.326 123.524 -5.198 RESID 43 (A): HA 4.130 4.130 3.846 0.284 RESID 43 (A): CA 54.383 54.383 55.565 -1.182 RESID 43 (A): CB 18.368 18.368 18.973 -0.605 RESID 43 (A): H 8.557 8.557 8.530 0.027 RESID 44 (L): N 122.443 122.443 120.749 1.694 RESID 44 (L): HA 3.850 3.850 4.110 -0.260 RESID 44 (L): CA 56.788 56.788 57.862 -1.074 RESID 44 (L): CB 41.023 41.023 41.346 -0.324 RESID 44 (L): H 7.919 7.919 8.518 -0.599 RESID 45 (C): N 119.003 119.003 117.078 1.925 RESID 45 (C): HA 3.531 3.531 4.137 -0.606 RESID 45 (C): CA 63.917 63.917 61.705 2.212 RESID 45 (C): CB 27.008 27.008 26.108 0.900 RESID 45 (C): H 7.877 7.877 7.511 0.366 RESID 46 (T): N 107.776 107.776 113.158 -5.382 RESID 46 (T): HA 4.423 4.423 3.979 0.444 RESID 46 (T): CA 62.810 62.810 66.726 -3.916 RESID 46 (T): CB 69.512 69.512 68.764 0.748 RESID 46 (T): H 7.810 7.810 8.582 -0.772 RESID 47 (G): N 110.328 110.328 106.503 3.825 RESID 47 (G): CA 44.979 44.979 48.505 -3.526 RESID 47 (G): H 8.021 8.021 7.992 0.029 RESID 48 (E): N 116.816 116.816 121.166 -4.350 RESID 48 (E): HA 4.129 4.129 3.849 0.280 RESID 48 (E): CA 58.071 58.071 56.598 1.473 RESID 48 (E): H 7.919 7.919 8.469 -0.550 RESID 49 (K): N 119.454 119.454 119.163 0.291 RESID 49 (K): HA 4.296 4.296 3.909 0.387 RESID 49 (K): CA 54.513 54.513 58.394 -3.881 RESID 49 (K): CB 30.539 30.539 32.305 -1.766 RESID 49 (K): H 9.267 9.267 7.763 1.504 RESID 50 (G): N 106.177 106.177 104.399 1.778 RESID 50 (G): CA 45.984 45.984 45.280 0.704 RESID 50 (G): H 7.395 7.395 8.286 -0.891 RESID 51 (T): N 120.885 120.885 113.198 7.687 RESID 51 (T): HA 4.137 4.137 4.176 -0.039 RESID 51 (T): CA 62.895 62.895 61.316 1.579 RESID 51 (T): H 8.619 8.619 7.262 1.357 RESID 52 (G): N 112.534 112.534 111.079 1.455 RESID 52 (G): CA 44.276 44.276 46.156 -1.880 RESID 52 (G): H 8.441 8.441 8.368 0.073 RESID 53 (R): N 125.747 125.747 124.035 1.712 RESID 53 (R): HA 4.086 4.086 4.305 -0.219 RESID 53 (R): CA 58.689 58.689 55.432 3.257 RESID 53 (R): H 10.615 10.615 8.232 2.383 RESID 54 (S): N 113.827 113.827 118.823 -4.996 RESID 54 (S): HA 4.273 4.273 4.161 0.112 RESID 54 (S): CA 59.476 59.476 60.449 -0.973 RESID 54 (S): CB 64.099 64.099 63.303 0.796 RESID 54 (S): H 9.261 9.261 8.798 0.463 RESID 55 (G): N 108.891 108.891 105.455 3.436 RESID 55 (G): CA 45.106 45.106 45.237 -0.131 RESID 55 (G): H 7.867 7.867 7.849 0.018 RESID 56 (K): N 119.787 119.787 122.114 -2.327 RESID 56 (K): CA 52.579 52.579 55.834 -3.255 RESID 56 (K): H 7.702 7.702 7.552 0.150 RESID 57 (P): HA 4.170 4.170 4.706 -0.536 RESID 57 (P): CA 63.485 63.485 60.786 2.699 RESID 57 (P): CB 32.245 32.245 33.790 -1.545 RESID 58 (L): HA 3.663 3.663 4.266 -0.603 RESID 58 (L): CA 52.558 52.558 54.813 -2.255 RESID 58 (L): CB 39.107 39.107 42.371 -3.264 RESID 59 (H): N 122.575 122.575 125.618 -3.043 RESID 59 (H): HA 5.292 5.292 4.475 0.817 RESID 59 (H): CA 51.334 51.334 55.069 -3.735 RESID 59 (H): CB 35.571 35.571 28.564 7.006 RESID 59 (H): H 6.567 6.567 8.527 -1.960 RESID 60 (Y): N 120.655 120.655 118.599 2.056 RESID 60 (Y): HA 4.525 4.525 5.290 -0.765 RESID 60 (Y): CA 57.055 57.055 56.224 0.831 RESID 60 (Y): CB 38.500 38.500 42.165 -3.665 RESID 60 (Y): H 8.266 8.266 7.071 1.195 RESID 61 (K): N 125.243 125.243 121.408 3.835 RESID 61 (K): HA 3.215 3.215 4.313 -1.098 RESID 61 (K): CA 58.914 58.914 55.408 3.506 RESID 61 (K): CB 32.175 32.175 32.444 -0.270 RESID 61 (K): H 5.785 5.785 9.072 -3.287 RESID 62 (D): N 122.680 122.680 119.484 3.196 RESID 62 (D): HA 4.164 4.164 4.583 -0.419 RESID 62 (D): CA 57.302 57.302 54.879 2.423 RESID 62 (D): CB 39.495 39.495 41.159 -1.664 RESID 62 (D): H 9.353 9.353 7.889 1.464 RESID 63 (S): N 114.639 114.639 113.442 1.197 RESID 63 (S): HA 4.709 4.709 4.191 0.518 RESID 63 (S): CA 58.581 58.581 59.974 -1.393 RESID 63 (S): CB 65.438 65.438 61.651 3.787 RESID 63 (S): H 8.066 8.066 8.398 -0.332 RESID 64 (S): N 112.740 112.740 112.830 -0.090 RESID 64 (S): HA 5.841 5.841 4.699 1.142 RESID 64 (S): CA 57.088 57.088 57.657 -0.569 RESID 64 (S): CB 67.033 67.033 66.100 0.933 RESID 64 (S): H 9.180 9.180 8.015 1.165 RESID 65 (F): N 124.057 124.057 121.384 2.673 RESID 65 (F): HA 5.331 5.331 5.097 0.234 RESID 65 (F): CA 55.961 55.961 56.780 -0.819 RESID 65 (F): CB 36.541 36.541 40.553 -4.012 RESID 65 (F): H 8.393 8.393 8.420 -0.027 RESID 66 (H): N 119.715 119.715 122.604 -2.889 RESID 66 (H): HA 4.673 4.673 4.549 0.124 RESID 66 (H): CA 57.298 57.298 55.978 1.320 RESID 66 (H): CB 31.650 31.650 30.165 1.485 RESID 66 (H): H 7.568 7.568 8.973 -1.405 RESID 67 (R): N 122.563 122.563 125.498 -2.935 RESID 67 (R): HA 5.053 5.053 4.070 0.983 RESID 67 (R): CA 54.809 54.809 59.062 -4.253 RESID 67 (R): CB 33.617 33.617 31.517 2.100 RESID 67 (R): H 6.920 6.920 8.632 -1.712 RESID 68 (V): N 127.173 127.173 114.663 12.510 RESID 68 (V): HA 4.456 4.456 4.663 -0.207 RESID 68 (V): CA 62.063 62.063 60.661 1.402 RESID 68 (V): CB 35.492 35.492 35.641 -0.149 RESID 68 (V): H 9.270 9.270 7.563 1.707 RESID 69 (I): N 127.524 127.524 117.717 9.807 RESID 69 (I): HA 5.150 5.150 4.713 0.437 RESID 69 (I): CA 57.698 57.698 59.135 -1.437 RESID 69 (I): CB 40.369 40.369 41.397 -1.028 RESID 69 (I): H 8.759 8.759 7.872 0.887 RESID 70 (P): HA 4.325 4.325 4.978 -0.653 RESID 70 (P): CA 63.240 63.240 60.101 3.139 RESID 70 (P): CB 32.028 32.028 35.316 -3.288 RESID 71 (G): CA 45.166 45.166 45.126 0.040 RESID 72 (F): N 119.119 119.119 123.254 -4.135 RESID 72 (F): HA 5.124 5.124 3.992 1.132 RESID 72 (F): CA 56.747 56.747 59.223 -2.476 RESID 72 (F): H 8.122 8.122 8.481 -0.359 RESID 73 (M): N 111.346 111.346 122.358 -11.012 RESID 73 (M): HA 5.215 5.215 4.433 0.782 RESID 73 (M): CA 54.949 54.949 58.470 -3.521 RESID 73 (M): CB 34.572 34.572 33.624 0.948 RESID 73 (M): H 8.034 8.034 8.437 -0.403 RESID 74 (C): N 115.076 115.076 110.427 4.649 RESID 74 (C): HA 4.834 4.834 4.882 -0.048 RESID 74 (C): CA 57.075 57.075 58.667 -1.592 RESID 74 (C): CB 30.417 30.417 30.709 -0.292 RESID 74 (C): H 8.451 8.451 7.600 0.851 RESID 75 (Q): N 125.950 125.950 121.145 4.805 RESID 75 (Q): HA 5.154 5.154 4.658 0.496 RESID 75 (Q): CA 54.166 54.166 55.861 -1.695 RESID 75 (Q): CB 30.580 30.580 31.202 -0.622 RESID 75 (Q): H 9.347 9.347 8.599 0.748 RESID 76 (G): N 109.779 109.779 116.764 -6.985 RESID 76 (G): CA 44.815 44.815 43.963 0.852 RESID 76 (G): H 7.139 7.139 8.237 -1.098 RESID 77 (G): N 105.815 105.815 113.420 -7.605 RESID 77 (G): CA 46.916 46.916 43.498 3.418 RESID 77 (G): H 9.445 9.445 7.379 2.066 RESID 78 (D): N 123.976 123.976 117.445 6.531 RESID 78 (D): HA 4.418 4.418 4.696 -0.278 RESID 78 (D): CA 51.877 51.877 52.935 -1.058 RESID 78 (D): H 10.073 10.073 8.195 1.878 RESID 79 (F): N 116.515 116.515 118.611 -2.096 RESID 79 (F): HA 4.982 4.982 4.532 0.450 RESID 79 (F): CA 56.110 56.110 57.513 -1.403 RESID 79 (F): CB 39.314 39.314 40.284 -0.970 RESID 79 (F): H 6.746 6.746 8.066 -1.320 RESID 80 (T): N 110.199 110.199 114.605 -4.406 RESID 80 (T): HA 4.682 4.682 4.027 0.655 RESID 80 (T): CA 62.309 62.309 63.793 -1.484 RESID 80 (T): CB 68.403 68.403 68.091 0.312 RESID 80 (T): H 7.609 7.609 8.157 -0.548 RESID 81 (A): N 126.287 126.287 118.437 7.850 RESID 81 (A): HA 4.510 4.510 3.717 0.793 RESID 81 (A): CA 52.280 52.280 53.540 -1.260 RESID 81 (A): CB 20.818 20.818 18.670 2.148 RESID 81 (A): H 8.807 8.807 7.031 1.776 RESID 82 (G): N 104.706 104.706 106.708 -2.002 RESID 82 (G): CA 46.484 46.484 45.809 0.674 RESID 82 (G): H 7.315 7.315 7.274 0.041 RESID 83 (N): N 112.987 112.987 117.982 -4.995 RESID 83 (N): HA 4.631 4.631 4.344 0.287 RESID 83 (N): CA 51.894 51.894 53.438 -1.544 RESID 83 (N): H 7.339 7.339 8.523 -1.184 RESID 84 (G): N 110.814 110.814 108.148 2.666 RESID 84 (G): CA 45.120 45.120 45.025 0.095 RESID 84 (G): H 9.683 9.683 7.867 1.816 RESID 85 (T): N 112.311 112.311 114.484 -2.173 RESID 85 (T): HA 4.428 4.428 3.937 0.491 RESID 85 (T): CA 62.541 62.541 62.370 0.171 RESID 85 (T): H 7.957 7.957 8.069 -0.112 RESID 86 (G): N 113.502 113.502 111.252 2.250 RESID 86 (G): CA 45.267 45.267 46.422 -1.155 RESID 86 (G): H 8.749 8.749 8.023 0.726 RESID 87 (G): N 109.717 109.717 107.295 2.422 RESID 87 (G): CA 43.341 43.341 44.052 -0.711 RESID 87 (G): H 8.495 8.495 7.642 0.853 RESID 88 (E): N 118.617 118.617 117.767 0.850 RESID 88 (E): HA 4.471 4.471 4.034 0.437 RESID 88 (E): CA 56.495 56.495 55.724 0.771 RESID 88 (E): H 6.963 6.963 7.909 -0.946 RESID 89 (S): N 116.042 116.042 116.941 -0.899 RESID 89 (S): HA 5.055 5.055 4.634 0.421 RESID 89 (S): CA 57.181 57.181 57.599 -0.418 RESID 89 (S): CB 68.648 68.648 64.478 4.170 RESID 89 (S): H 8.136 8.136 8.217 -0.081 RESID 90 (I): N 112.122 112.122 124.114 -11.992 RESID 90 (I): HA 3.947 3.947 4.556 -0.609 RESID 90 (I): CA 63.782 63.782 60.299 3.483 RESID 90 (I): CB 37.210 37.210 40.589 -3.379 RESID 90 (I): H 8.592 8.592 8.457 0.135 RESID 91 (Y): N 120.066 120.066 121.462 -1.396 RESID 91 (Y): HA 4.663 4.663 4.239 0.424 RESID 91 (Y): CA 56.435 56.435 59.723 -3.288 RESID 91 (Y): CB 38.638 38.638 38.128 0.510 RESID 91 (Y): H 7.864 7.864 8.662 -0.798 RESID 92 (G): N 107.306 107.306 108.233 -0.927 RESID 92 (G): CA 44.446 44.446 46.412 -1.966 RESID 92 (G): H 7.268 7.268 8.028 -0.760 RESID 93 (A): N 124.504 124.504 120.963 3.541 RESID 93 (A): HA 4.243 4.243 3.851 0.392 RESID 93 (A): CA 54.687 54.687 52.280 2.407 RESID 93 (A): H 8.544 8.544 7.517 1.027 RESID 94 (K): N 113.707 113.707 123.327 -9.620 RESID 94 (K): HA 5.350 5.350 4.313 1.037 RESID 94 (K): CA 54.787 54.787 56.480 -1.693 RESID 94 (K): CB 35.549 35.549 32.962 2.587 RESID 94 (K): H 7.951 7.951 8.199 -0.248 RESID 95 (F): N 116.805 116.805 120.434 -3.629 RESID 95 (F): HA 5.069 5.069 4.536 0.533 RESID 95 (F): CA 55.568 55.568 58.169 -2.601 RESID 95 (F): CB 42.117 42.117 39.507 2.610 RESID 95 (F): H 9.117 9.117 8.396 0.721 RESID 96 (A): N 122.182 122.182 120.640 1.542 RESID 96 (A): HA 3.810 3.810 4.599 -0.789 RESID 96 (A): CA 52.337 52.337 48.954 3.383 RESID 96 (A): CB 19.438 19.438 20.401 -0.963 RESID 96 (A): H 8.426 8.426 7.833 0.593 RESID 97 (D): N 119.569 119.569 120.461 -0.892 RESID 97 (D): HA 4.243 4.243 4.407 -0.164 RESID 97 (D): CA 54.666 54.666 54.051 0.615 RESID 97 (D): CB 41.020 41.020 40.864 0.156 RESID 97 (D): H 8.863 8.863 8.672 0.191 RESID 98 (E): N 131.204 131.204 121.536 9.668 RESID 98 (E): HA 3.821 3.821 4.169 -0.348 RESID 98 (E): CA 60.439 60.439 56.355 4.084 RESID 98 (E): CB 31.955 31.955 30.311 1.644 RESID 98 (E): H 9.329 9.329 8.232 1.097 RESID 99 (N): N 106.625 106.625 121.062 -14.437 RESID 99 (N): HA 4.153 4.153 4.683 -0.530 RESID 99 (N): CA 52.911 52.911 53.145 -0.234 RESID 99 (N): CB 39.458 39.458 39.475 -0.017 RESID 99 (N): H 7.025 7.025 8.623 -1.598 RESID 100 (F): N 113.258 113.258 120.497 -7.239 RESID 100 (F): HA 5.970 5.970 4.428 1.542 RESID 100 (F): CA 55.865 55.865 58.548 -2.683 RESID 100 (F): CB 38.809 38.809 39.389 -0.580 RESID 100 (F): H 8.390 8.390 8.365 0.025 RESID 101 (I): N 120.720 120.720 118.611 2.109 RESID 101 (I): HA 3.570 3.570 4.556 -0.986 RESID 101 (I): CA 65.420 65.420 59.548 5.872 RESID 101 (I): CB 38.582 38.582 36.935 1.647 RESID 101 (I): H 8.165 8.165 8.200 -0.035 RESID 102 (K): N 116.404 116.404 120.300 -3.896 RESID 102 (K): HA 4.400 4.400 3.817 0.583 RESID 102 (K): CA 54.831 54.831 58.027 -3.196 RESID 102 (K): CB 32.079 32.079 32.367 -0.288 RESID 102 (K): H 8.371 8.371 7.926 0.445 RESID 103 (K): N 119.481 119.481 119.446 0.035 RESID 103 (K): HA 4.636 4.636 4.292 0.344 RESID 103 (K): CA 54.353 54.353 56.062 -1.709 RESID 103 (K): CB 34.482 34.482 33.307 1.175 RESID 103 (K): H 8.164 8.164 7.987 0.177 RESID 104 (H): N 122.337 122.337 118.785 3.552 RESID 104 (H): HA 4.380 4.380 4.933 -0.553 RESID 104 (H): CA 56.919 56.919 54.718 2.201 RESID 104 (H): CB 25.959 25.959 31.864 -5.905 RESID 104 (H): H 10.659 10.659 8.351 2.308 RESID 105 (T): N 110.537 110.537 114.233 -3.696 RESID 105 (T): HA 4.011 4.011 4.588 -0.577 RESID 105 (T): CA 63.274 63.274 61.443 1.831 RESID 105 (T): CB 69.557 69.557 68.147 1.411 RESID 105 (T): H 7.365 7.365 8.652 -1.287 RESID 106 (G): N 107.453 107.453 109.712 -2.259 RESID 106 (G): CA 45.888 45.888 46.193 -0.305 RESID 106 (G): H 7.458 7.458 7.954 -0.496 RESID 107 (P): HA 3.800 3.800 4.761 -0.961 RESID 107 (P): CA 62.597 62.597 61.292 1.305 RESID 108 (G): CA 45.233 45.233 44.635 0.598 RESID 109 (I): N 122.328 122.328 119.964 2.364 RESID 109 (I): HA 3.999 3.999 3.803 0.196 RESID 109 (I): CA 59.490 59.490 61.548 -2.058 RESID 109 (I): H 6.757 6.757 8.691 -1.934 RESID 110 (L): N 128.166 128.166 120.128 8.038 RESID 110 (L): HA 4.962 4.962 4.649 0.313 RESID 110 (L): CA 53.455 53.455 52.164 1.291 RESID 110 (L): CB 42.714 42.714 43.019 -0.305 RESID 110 (L): H 7.724 7.724 7.323 0.401 RESID 111 (S): N 117.962 117.962 121.862 -3.900 RESID 111 (S): HA 5.363 5.363 4.539 0.824 RESID 111 (S): CA 54.986 54.986 56.979 -1.993 RESID 111 (S): CB 65.356 65.356 62.582 2.774 RESID 111 (S): H 8.367 8.367 8.182 0.185 RESID 112 (M): N 123.445 123.445 121.075 2.370 RESID 112 (M): HA 5.275 5.275 5.241 0.034 RESID 112 (M): CA 54.014 54.014 54.141 -0.127 RESID 112 (M): CB 31.138 31.138 34.864 -3.726 RESID 112 (M): H 8.653 8.653 7.717 0.936 RESID 113 (A): N 126.755 126.755 127.907 -1.152 RESID 113 (A): HA 4.220 4.220 4.532 -0.312 RESID 113 (A): CA 51.581 51.581 52.202 -0.620 RESID 113 (A): CB 19.443 19.443 20.038 -0.595 RESID 113 (A): H 8.000 8.000 8.074 -0.074 RESID 114 (N): N 114.010 114.010 122.752 -8.742 RESID 114 (N): HA 4.580 4.580 4.985 -0.405 RESID 114 (N): CA 54.074 54.074 53.897 0.177 RESID 114 (N): CB 40.572 40.572 39.775 0.797 RESID 114 (N): H 8.213 8.213 8.864 -0.651 RESID 115 (A): N 123.530 123.530 122.379 1.151 RESID 115 (A): HA 4.825 4.825 4.389 0.436 RESID 115 (A): CA 50.485 50.485 52.151 -1.666 RESID 115 (A): CB 19.271 19.271 20.324 -1.053 RESID 115 (A): H 8.798 8.798 8.175 0.623 RESID 116 (G): N 109.069 109.069 111.637 -2.568 RESID 116 (G): CA 43.576 43.576 46.767 -3.191 RESID 116 (G): H 8.029 8.029 8.774 -0.745 RESID 117 (P): HA 4.328 4.328 4.651 -0.323 RESID 117 (P): CA 63.971 63.971 61.351 2.620 RESID 118 (N): HA 4.022 4.022 4.677 -0.655 RESID 118 (N): CA 54.392 54.392 52.802 1.590 RESID 118 (N): CB 36.962 36.962 39.059 -2.097 RESID 119 (T): N 110.228 110.228 110.530 -0.302 RESID 119 (T): HA 4.453 4.453 3.976 0.477 RESID 119 (T): CA 60.187 60.187 63.088 -2.901 RESID 119 (T): CB 68.919 68.919 68.153 0.766 RESID 119 (T): H 10.198 10.198 8.535 1.663 RESID 120 (N): N 120.325 120.325 118.152 2.173 RESID 120 (N): HA 4.189 4.189 4.729 -0.540 RESID 120 (N): CA 55.899 55.899 51.600 4.299 RESID 120 (N): CB 39.417 39.417 40.561 -1.144 RESID 120 (N): H 7.286 7.286 8.145 -0.859 RESID 121 (G): N 111.023 111.023 114.996 -3.973 RESID 121 (G): CA 45.676 45.676 46.668 -0.992 RESID 121 (G): H 9.108 9.108 8.487 0.621 RESID 122 (S): N 117.480 117.480 114.009 3.471 RESID 122 (S): HA 4.731 4.731 4.323 0.408 RESID 122 (S): CA 57.725 57.725 58.068 -0.343 RESID 122 (S): H 8.781 8.781 7.944 0.837 RESID 123 (Q): N 124.321 124.321 117.757 6.564 RESID 123 (Q): HA 5.264 5.264 4.074 1.190 RESID 123 (Q): CA 57.497 57.497 57.745 -0.248 RESID 123 (Q): CB 32.458 32.458 29.146 3.312 RESID 123 (Q): H 8.355 8.355 8.398 -0.043 RESID 124 (F): N 117.848 117.848 118.472 -0.624 RESID 124 (F): HA 5.691 5.691 4.661 1.030 RESID 124 (F): CA 55.477 55.477 57.650 -2.173 RESID 124 (F): CB 43.363 43.363 40.798 2.564 RESID 124 (F): H 7.912 7.912 8.026 -0.114 RESID 125 (F): N 116.631 116.631 117.554 -0.923 RESID 125 (F): HA 5.623 5.623 5.194 0.429 RESID 125 (F): CA 54.168 54.168 55.719 -1.551 RESID 125 (F): CB 42.562 42.562 42.459 0.103 RESID 125 (F): H 9.834 9.834 7.966 1.868 RESID 126 (I): N 118.431 118.431 115.793 2.638 RESID 126 (I): HA 4.790 4.790 5.079 -0.289 RESID 126 (I): CA 60.449 60.449 58.867 1.582 RESID 126 (I): CB 39.959 39.959 41.571 -1.611 RESID 126 (I): H 8.970 8.970 7.855 1.115 RESID 127 (C): N 125.611 125.611 117.920 7.691 RESID 127 (C): HA 4.680 4.680 4.852 -0.172 RESID 127 (C): CA 60.653 60.653 57.413 3.240 RESID 127 (C): CB 28.853 28.853 31.353 -2.500 RESID 127 (C): H 9.444 9.444 8.255 1.189 RESID 128 (T): N 115.119 115.119 120.491 -5.372 RESID 128 (T): HA 4.321 4.321 5.047 -0.726 RESID 128 (T): CA 60.918 60.918 59.112 1.806 RESID 128 (T): CB 66.905 66.905 68.782 -1.877 RESID 128 (T): H 8.977 8.977 8.517 0.460 RESID 129 (A): N 123.047 123.047 123.557 -0.510 RESID 129 (A): HA 4.370 4.370 4.225 0.145 RESID 129 (A): CA 50.621 50.621 52.201 -1.580 RESID 129 (A): CB 22.683 22.683 18.991 3.692 RESID 129 (A): H 7.635 7.635 8.768 -1.133 RESID 130 (K): N 120.192 120.192 120.915 -0.723 RESID 130 (K): HA 3.790 3.790 4.479 -0.689 RESID 130 (K): CA 58.081 58.081 55.447 2.634 RESID 130 (K): CB 32.873 32.873 34.788 -1.915 RESID 130 (K): H 8.688 8.688 7.547 1.141 RESID 131 (T): N 118.966 118.966 115.794 3.172 RESID 131 (T): HA 3.679 3.679 4.352 -0.673 RESID 131 (T): CA 57.133 57.133 62.345 -5.212 RESID 131 (T): CB 68.850 68.850 69.194 -0.344 RESID 131 (T): H 7.301 7.301 8.330 -1.029 RESID 132 (E): N 124.987 124.987 120.153 4.834 RESID 132 (E): HA 4.117 4.117 3.918 0.199 RESID 132 (E): CA 59.307 59.307 54.122 5.185 RESID 132 (E): CB 29.049 29.049 32.659 -3.610 RESID 132 (E): H 9.183 9.183 8.189 0.994 RESID 133 (W): N 117.798 117.798 122.817 -5.019 RESID 133 (W): HA 3.398 3.398 4.633 -1.235 RESID 133 (W): CA 58.902 58.902 57.950 0.952 RESID 133 (W): CB 27.073 27.073 29.874 -2.801 RESID 133 (W): H 7.267 7.267 7.155 0.112 RESID 134 (L): N 119.789 119.789 118.341 1.448 RESID 134 (L): HA 4.218 4.218 4.206 0.012 RESID 134 (L): CA 54.794 54.794 55.840 -1.046 RESID 134 (L): CB 39.144 39.144 41.475 -2.331 RESID 134 (L): H 6.994 6.994 7.409 -0.415 RESID 135 (D): N 122.293 122.293 119.606 2.687 RESID 135 (D): HA 5.135 5.135 4.753 0.382 RESID 135 (D): CA 55.914 55.914 53.416 2.498 RESID 135 (D): CB 39.594 39.594 39.484 0.110 RESID 135 (D): H 7.630 7.630 7.088 0.542 RESID 136 (G): N 110.616 110.616 108.801 1.815 RESID 136 (G): CA 45.061 45.061 46.905 -1.844 RESID 136 (G): H 9.316 9.316 7.466 1.850 RESID 137 (K): N 114.952 114.952 122.698 -7.746 RESID 137 (K): HA 4.138 4.138 4.271 -0.133 RESID 137 (K): CA 56.083 56.083 56.034 0.049 RESID 137 (K): H 7.650 7.650 7.991 -0.341 RESID 138 (H): N 119.090 119.090 121.344 -2.254 RESID 138 (H): CA 54.594 54.594 55.383 -0.789 RESID 138 (H): CB 31.953 31.953 28.982 2.971 RESID 138 (H): H 7.610 7.610 8.084 -0.474 RESID 139 (V): N 125.400 125.400 120.534 4.866 RESID 139 (V): HA 3.290 3.290 4.314 -1.024 RESID 139 (V): CA 63.945 63.945 61.036 2.909 RESID 139 (V): CB 31.620 31.620 35.292 -3.672 RESID 139 (V): H 8.520 8.520 7.505 1.016 RESID 140 (V): N 133.172 133.172 121.086 12.086 RESID 140 (V): HA 4.270 4.270 4.306 -0.036 RESID 140 (V): CA 63.007 63.007 61.214 1.793 RESID 140 (V): CB 31.519 31.519 34.298 -2.779 RESID 140 (V): H 9.754 9.754 8.340 1.414 RESID 141 (F): N 120.233 120.233 124.657 -4.424 RESID 141 (F): HA 5.381 5.381 5.078 0.303 RESID 141 (F): CA 55.965 55.965 57.169 -1.204 RESID 141 (F): CB 42.386 42.386 40.442 1.944 RESID 141 (F): H 7.995 7.995 8.758 -0.763 RESID 142 (G): N 111.971 111.971 109.813 2.158 RESID 142 (G): CA 46.112 46.112 43.595 2.517 RESID 142 (G): H 7.080 7.080 7.856 -0.776 RESID 143 (Q): N 113.946 113.946 116.569 -2.623 RESID 143 (Q): HA 5.004 5.004 4.614 0.390 RESID 143 (Q): CA 53.756 53.756 55.825 -2.070 RESID 143 (Q): H 8.279 8.279 6.907 1.372 RESID 144 (V): N 124.876 124.876 118.444 6.432 RESID 144 (V): HA 3.939 3.939 4.682 -0.743 RESID 144 (V): CA 64.212 64.212 60.762 3.450 RESID 144 (V): CB 32.481 32.481 36.873 -4.392 RESID 144 (V): H 9.252 9.252 8.321 0.931 RESID 145 (V): N 121.603 121.603 122.545 -0.942 RESID 145 (V): HA 4.604 4.604 4.102 0.502 RESID 145 (V): CA 61.560 61.560 62.351 -0.791 RESID 145 (V): CB 33.130 33.130 32.324 0.806 RESID 145 (V): H 9.148 9.148 8.697 0.451 RESID 146 (E): N 120.880 120.880 122.823 -1.943 RESID 146 (E): HA 4.686 4.686 4.572 0.114 RESID 146 (E): CA 56.387 56.387 56.628 -0.241 RESID 146 (E): CB 33.504 33.504 30.667 2.837 RESID 146 (E): H 7.928 7.928 8.521 -0.593 RESID 147 (G): N 109.744 109.744 108.205 1.539 RESID 147 (G): CA 46.371 46.371 43.970 2.401 RESID 147 (G): H 8.838 8.838 7.674 1.164 RESID 148 (M): N 121.862 121.862 117.761 4.101 RESID 148 (M): HA 4.578 4.578 4.321 0.257 RESID 148 (M): CA 56.565 56.565 56.294 0.271 RESID 148 (M): H 8.979 8.979 8.545 0.434 RESID 149 (D): N 117.301 117.301 120.877 -3.576 RESID 149 (D): HA 4.316 4.316 4.331 -0.015 RESID 149 (D): CA 57.010 57.010 57.601 -0.591 RESID 149 (D): CB 39.035 39.035 40.258 -1.223 RESID 149 (D): H 9.210 9.210 8.109 1.101 RESID 150 (V): N 125.069 125.069 117.399 7.670 RESID 150 (V): HA 3.684 3.684 3.886 -0.202 RESID 150 (V): CA 65.514 65.514 64.981 0.533 RESID 150 (V): CB 31.120 31.120 30.665 0.455 RESID 150 (V): H 7.607 7.607 8.094 -0.487 RESID 151 (V): N 119.588 119.588 120.039 -0.451 RESID 151 (V): HA 3.411 3.411 4.022 -0.611 RESID 151 (V): CA 67.164 67.164 64.261 2.903 RESID 151 (V): CB 30.889 30.889 31.730 -0.841 RESID 151 (V): H 7.363 7.363 7.165 0.198 RESID 152 (K): N 117.662 117.662 121.949 -4.287 RESID 152 (K): HA 4.198 4.198 3.765 0.433 RESID 152 (K): CA 58.629 58.629 60.847 -2.218 RESID 152 (K): CB 31.089 31.089 32.560 -1.471 RESID 152 (K): H 8.279 8.279 8.762 -0.483 RESID 153 (A): N 123.315 123.315 121.023 2.292 RESID 153 (A): HA 4.130 4.130 3.998 0.132 RESID 153 (A): CA 55.346 55.346 55.465 -0.119 RESID 153 (A): CB 17.569 17.569 18.490 -0.921 RESID 153 (A): H 7.664 7.664 7.459 0.205 RESID 154 (I): N 120.371 120.371 120.487 -0.116 RESID 154 (I): HA 3.521 3.521 3.991 -0.470 RESID 154 (I): CA 65.190 65.190 64.109 1.081 RESID 154 (I): CB 37.982 37.982 36.980 1.002 RESID 154 (I): H 7.989 7.989 7.445 0.544 RESID 155 (E): N 119.367 119.367 117.210 2.157 RESID 155 (E): HA 3.584 3.584 3.793 -0.209 RESID 155 (E): CA 59.625 59.625 60.028 -0.403 RESID 155 (E): CB 30.922 30.922 29.502 1.420 RESID 155 (E): H 8.423 8.423 7.778 0.645 RESID 156 (K): N 114.011 114.011 119.108 -5.097 RESID 156 (K): HA 4.105 4.105 4.089 0.016 RESID 156 (K): CA 58.383 58.383 58.878 -0.495 RESID 156 (K): CB 32.791 32.791 32.779 0.012 RESID 156 (K): H 7.310 7.310 7.480 -0.170 RESID 157 (V): N 109.681 109.681 118.459 -8.778 RESID 157 (V): HA 4.841 4.841 3.912 0.929 RESID 157 (V): CA 60.325 60.325 65.146 -4.821 RESID 157 (V): CB 31.720 31.720 31.662 0.058 RESID 157 (V): H 7.770 7.770 8.281 -0.511 RESID 158 (G): N 107.458 107.458 101.766 5.692 RESID 158 (G): CA 44.331 44.331 44.977 -0.646 RESID 158 (G): H 7.670 7.670 7.574 0.096 RESID 159 (S): N 109.688 109.688 115.273 -5.585 RESID 159 (S): HA 4.825 4.825 4.562 0.263 RESID 159 (S): CA 57.999 57.999 57.508 0.491 RESID 159 (S): H 8.157 8.157 7.555 0.602 RESID 160 (S): N 117.254 117.254 112.991 4.263 RESID 160 (S): HA 4.307 4.307 4.684 -0.377 RESID 160 (S): CA 62.054 62.054 56.669 5.385 RESID 160 (S): CB 62.590 62.590 64.896 -2.306 RESID 160 (S): H 9.236 9.236 7.959 1.277 RESID 161 (S): N 112.921 112.921 117.782 -4.861 RESID 161 (S): HA 4.460 4.460 4.227 0.233 RESID 161 (S): CA 59.109 59.109 60.597 -1.488 RESID 161 (S): CB 64.508 64.508 62.991 1.517 RESID 161 (S): H 7.984 7.984 8.769 -0.785 RESID 162 (G): N 113.398 113.398 110.091 3.307 RESID 162 (G): CA 44.653 44.653 47.416 -2.763 RESID 162 (G): H 8.134 8.134 7.562 0.572 RESID 163 (R): N 119.560 119.560 118.174 1.386 RESID 163 (R): HA 4.400 4.400 4.141 0.259 RESID 163 (R): CA 56.842 56.842 56.020 0.822 RESID 163 (R): H 7.347 7.347 7.974 -0.627 RESID 164 (T): N 115.715 115.715 113.848 1.867 RESID 164 (T): HA 5.132 5.132 4.668 0.464 RESID 164 (T): CA 59.491 59.491 59.977 -0.486 RESID 164 (T): CB 70.652 70.652 71.744 -1.092 RESID 164 (T): H 8.752 8.752 7.665 1.087 RESID 165 (A): N 125.138 125.138 124.260 0.878 RESID 165 (A): HA 4.240 4.240 4.523 -0.283 RESID 165 (A): CA 53.464 53.464 51.844 1.620 RESID 165 (A): CB 19.776 19.776 19.941 -0.165 RESID 165 (A): H 9.426 9.426 8.441 0.985 RESID 166 (K): N 112.607 112.607 125.084 -12.477 RESID 166 (K): HA 4.504 4.504 4.170 0.334 RESID 166 (K): CA 53.398 53.398 58.761 -5.363 RESID 166 (K): CB 38.560 38.560 32.813 5.747 RESID 166 (K): H 7.267 7.267 8.556 -1.289 RESID 167 (K): N 120.513 120.513 118.526 1.987 RESID 167 (K): HA 4.061 4.061 4.437 -0.376 RESID 167 (K): CA 57.855 57.855 54.895 2.960 RESID 167 (K): CB 32.998 32.998 34.078 -1.080 RESID 167 (K): H 8.713 8.713 7.855 0.858 RESID 168 (V): N 132.743 132.743 120.444 12.299 RESID 168 (V): HA 4.884 4.884 4.017 0.867 RESID 168 (V): CA 62.093 62.093 62.695 -0.602 RESID 168 (V): CB 33.166 33.166 32.297 0.869 RESID 168 (V): H 9.300 9.300 8.344 0.956 RESID 169 (V): N 127.043 127.043 125.385 1.658 RESID 169 (V): HA 4.527 4.527 4.947 -0.420 RESID 169 (V): CA 61.389 61.389 60.918 0.471 RESID 169 (V): CB 36.611 36.611 33.559 3.052 RESID 169 (V): H 8.498 8.498 8.406 0.092 RESID 170 (V): N 127.030 127.030 124.852 2.178 RESID 170 (V): HA 4.150 4.150 5.016 -0.866 RESID 170 (V): CA 61.342 61.342 60.041 1.301 RESID 170 (V): CB 29.876 29.876 36.652 -6.776 RESID 170 (V): H 8.654 8.654 8.136 0.518 RESID 171 (E): N 131.339 131.339 124.000 7.339 RESID 171 (E): HA 4.130 4.130 4.857 -0.727 RESID 171 (E): CA 57.890 57.890 55.046 2.844 RESID 171 (E): CB 29.594 29.594 28.831 0.763 RESID 171 (E): H 8.799 8.799 8.493 0.306 RESID 172 (D): N 112.112 112.112 126.219 -14.107 RESID 172 (D): HA 4.869 4.869 4.462 0.407 RESID 172 (D): CA 52.927 52.927 56.588 -3.661 RESID 172 (D): CB 43.913 43.913 41.564 2.349 RESID 172 (D): H 8.134 8.134 8.536 -0.402 RESID 173 (C): N 115.570 115.570 114.043 1.527 RESID 173 (C): HA 4.709 4.709 4.562 0.147 RESID 173 (C): CA 55.263 55.263 59.001 -3.738 RESID 173 (C): CB 31.551 31.551 30.047 1.504 RESID 173 (C): H 8.819 8.819 7.366 1.453 RESID 174 (G): N 103.485 103.485 106.320 -2.835 RESID 174 (G): CA 45.524 45.524 41.830 3.694 RESID 174 (G): H 6.757 6.757 8.523 -1.766 RESID 175 (Q): N 121.005 121.005 119.261 1.744 RESID 175 (Q): HA 5.044 5.044 4.292 0.752 RESID 175 (Q): CA 54.865 54.865 55.924 -1.059 RESID 175 (Q): H 9.149 9.149 7.141 2.008 RESID 176 (L): N 127.098 127.098 120.910 6.188 RESID 176 (L): HA 4.579 4.579 4.698 -0.119 RESID 176 (L): CA 55.403 55.403 53.650 1.754 RESID 176 (L): CB 43.872 43.872 43.675 0.197 RESID 176 (L): H 9.093 9.093 8.417 0.676 RESID 177 (S): N 120.707 120.707 122.922 -2.215 RESID 177 (S): HA 4.270 4.270 4.387 -0.117 RESID 177 (S): CA 60.298 60.298 59.713 0.585 RESID 177 (S): CB 64.203 64.203 64.193 0.010 RESID 177 (S): H 8.238 8.238 8.662 -0.424 N HA C CA CB H RESID 3 (T): 1.515 ----- ----- 0.439 -0.767 0.369 RESID 7 (P): ----- -0.404 ----- 1.243 1.104 ----- RESID 8 (N): ----- ----- ----- -2.433 -0.871 ----- RESID 9 (P): ----- 0.036 ----- 2.784 1.609 ----- RESID 10 (R): ----- 1.283 ----- -1.160 2.339 ----- RESID 11 (V): -3.964 0.768 ----- -2.977 0.185 0.857 RESID 12 (F): -6.239 1.080 ----- 0.149 0.945 0.494 RESID 13 (F): -7.396 -0.086 ----- -1.827 1.869 1.246 RESID 14 (D): 5.517 0.639 ----- 2.103 -2.634 0.282 RESID 15 (M): -4.367 0.841 ----- -2.716 -2.150 0.352 RESID 16 (S): -3.437 0.226 ----- -1.483 -0.329 1.721 RESID 17 (V): -0.764 0.051 ----- -0.007 -0.182 0.294 RESID 18 (G): 12.148 ----- ----- 5.594 ----- 1.785 RESID 19 (G): -11.308 ----- ----- -1.765 ----- 0.474 RESID 20 (Q): -3.389 ----- ----- -3.634 ----- -1.016 RESID 21 (P): ----- -0.619 ----- 4.380 -2.360 ----- RESID 22 (A): ----- 0.498 ----- -0.920 1.275 ----- RESID 23 (G): -7.311 ----- ----- -1.360 ----- -0.878 RESID 24 (R): 2.136 1.113 ----- -1.951 ----- 0.639 RESID 25 (I): 6.484 0.024 ----- 0.050 0.666 1.074 RESID 26 (V): 4.356 0.565 ----- 0.001 -1.143 0.647 RESID 27 (M): 0.447 0.006 ----- -0.200 2.356 1.420 RESID 28 (E): -2.028 0.004 ----- -1.086 -1.403 -0.380 RESID 29 (L): -0.049 0.128 ----- -1.164 -1.103 -0.242 RESID 30 (F): -0.897 0.549 ----- -4.001 -5.977 1.309 RESID 31 (A): 7.881 -0.592 ----- 2.921 -1.082 0.670 RESID 32 (D): -10.126 -0.517 ----- 1.092 -0.756 -0.488 RESID 33 (T): 1.140 -0.062 ----- 1.349 1.718 -0.384 RESID 34 (T): -4.786 0.326 ----- -7.007 0.303 0.527 RESID 35 (P): ----- -0.842 ----- 5.533 -1.509 ----- RESID 36 (R): ----- -0.802 ----- 2.419 -1.430 ----- RESID 37 (T): 10.578 -0.058 ----- 1.542 1.132 1.557 RESID 38 (A): 3.930 0.142 ----- -0.801 0.304 1.108 RESID 39 (E): -3.134 0.185 ----- -1.463 -0.469 0.112 RESID 40 (N): -1.678 -0.339 ----- 0.548 2.075 -0.934 RESID 41 (F): -2.693 -0.152 ----- 1.121 1.729 -1.361 RESID 42 (R): -0.513 -0.333 ----- 0.893 0.042 1.460 RESID 43 (A): -5.198 0.284 ----- -1.182 -0.605 0.027 RESID 44 (L): 1.694 -0.260 ----- -1.074 -0.324 -0.599 RESID 45 (C): 1.925 -0.606 ----- 2.212 0.900 0.366 RESID 46 (T): -5.382 0.444 ----- -3.916 0.748 -0.772 RESID 47 (G): 3.825 ----- ----- -3.526 ----- 0.029 RESID 48 (E): -4.350 0.280 ----- 1.473 ----- -0.550 RESID 49 (K): 0.291 0.387 ----- -3.881 -1.766 1.504 RESID 50 (G): 1.778 ----- ----- 0.704 ----- -0.891 RESID 51 (T): 7.687 -0.039 ----- 1.579 ----- 1.357 RESID 52 (G): 1.455 ----- ----- -1.880 ----- 0.073 RESID 53 (R): 1.712 -0.219 ----- 3.257 ----- 2.383 RESID 54 (S): -4.996 0.112 ----- -0.973 0.796 0.463 RESID 55 (G): 3.436 ----- ----- -0.131 ----- 0.018 RESID 56 (K): -2.327 ----- ----- -3.255 ----- 0.150 RESID 57 (P): ----- -0.536 ----- 2.699 -1.545 ----- RESID 58 (L): ----- -0.603 ----- -2.255 -3.264 ----- RESID 59 (H): -3.043 0.817 ----- -3.735 7.006 -1.960 RESID 60 (Y): 2.056 -0.765 ----- 0.831 -3.665 1.195 RESID 61 (K): 3.835 -1.098 ----- 3.506 -0.270 -3.287 RESID 62 (D): 3.196 -0.419 ----- 2.423 -1.664 1.464 RESID 63 (S): 1.197 0.518 ----- -1.393 3.787 -0.332 RESID 64 (S): -0.090 1.142 ----- -0.569 0.933 1.165 RESID 65 (F): 2.673 0.234 ----- -0.819 -4.012 -0.027 RESID 66 (H): -2.889 0.124 ----- 1.320 1.485 -1.405 RESID 67 (R): -2.935 0.983 ----- -4.253 2.100 -1.712 RESID 68 (V): 12.510 -0.207 ----- 1.402 -0.149 1.707 RESID 69 (I): 9.807 0.437 ----- -1.437 -1.028 0.887 RESID 70 (P): ----- -0.653 ----- 3.139 -3.288 ----- RESID 71 (G): ----- ----- ----- 0.040 ----- ----- RESID 72 (F): -4.135 1.132 ----- -2.476 ----- -0.359 RESID 73 (M): -11.012 0.782 ----- -3.521 0.948 -0.403 RESID 74 (C): 4.649 -0.048 ----- -1.592 -0.292 0.851 RESID 75 (Q): 4.805 0.496 ----- -1.695 -0.622 0.748 RESID 76 (G): -6.985 ----- ----- 0.852 ----- -1.098 RESID 77 (G): -7.605 ----- ----- 3.418 ----- 2.066 RESID 78 (D): 6.531 -0.278 ----- -1.058 ----- 1.878 RESID 79 (F): -2.096 0.450 ----- -1.403 -0.970 -1.320 RESID 80 (T): -4.406 0.655 ----- -1.484 0.312 -0.548 RESID 81 (A): 7.850 0.793 ----- -1.260 2.148 1.776 RESID 82 (G): -2.002 ----- ----- 0.674 ----- 0.041 RESID 83 (N): -4.995 0.287 ----- -1.544 ----- -1.184 RESID 84 (G): 2.666 ----- ----- 0.095 ----- 1.816 RESID 85 (T): -2.173 0.491 ----- 0.171 ----- -0.112 RESID 86 (G): 2.250 ----- ----- -1.155 ----- 0.726 RESID 87 (G): 2.422 ----- ----- -0.711 ----- 0.853 RESID 88 (E): 0.850 0.437 ----- 0.771 ----- -0.946 RESID 89 (S): -0.899 0.421 ----- -0.418 4.170 -0.081 RESID 90 (I): -11.992 -0.609 ----- 3.483 -3.379 0.135 RESID 91 (Y): -1.396 0.424 ----- -3.288 0.510 -0.798 RESID 92 (G): -0.927 ----- ----- -1.966 ----- -0.760 RESID 93 (A): 3.541 0.392 ----- 2.407 ----- 1.027 RESID 94 (K): -9.620 1.037 ----- -1.693 2.587 -0.248 RESID 95 (F): -3.629 0.533 ----- -2.601 2.610 0.721 RESID 96 (A): 1.542 -0.789 ----- 3.383 -0.963 0.593 RESID 97 (D): -0.892 -0.164 ----- 0.615 0.156 0.191 RESID 98 (E): 9.668 -0.348 ----- 4.084 1.644 1.097 RESID 99 (N): -14.437 -0.530 ----- -0.234 -0.017 -1.598 RESID 100 (F): -7.239 1.542 ----- -2.683 -0.580 0.025 RESID 101 (I): 2.109 -0.986 ----- 5.872 1.647 -0.035 RESID 102 (K): -3.896 0.583 ----- -3.196 -0.288 0.445 RESID 103 (K): 0.035 0.344 ----- -1.709 1.175 0.177 RESID 104 (H): 3.552 -0.553 ----- 2.201 -5.905 2.308 RESID 105 (T): -3.696 -0.577 ----- 1.831 1.411 -1.287 RESID 106 (G): -2.259 ----- ----- -0.305 ----- -0.496 RESID 107 (P): ----- -0.961 ----- 1.305 ----- ----- RESID 108 (G): ----- ----- ----- 0.598 ----- ----- RESID 109 (I): 2.364 0.196 ----- -2.058 ----- -1.934 RESID 110 (L): 8.038 0.313 ----- 1.291 -0.305 0.401 RESID 111 (S): -3.900 0.824 ----- -1.993 2.774 0.185 RESID 112 (M): 2.370 0.034 ----- -0.127 -3.726 0.936 RESID 113 (A): -1.152 -0.312 ----- -0.620 -0.595 -0.074 RESID 114 (N): -8.742 -0.405 ----- 0.177 0.797 -0.651 RESID 115 (A): 1.151 0.436 ----- -1.666 -1.053 0.623 RESID 116 (G): -2.568 ----- ----- -3.191 ----- -0.745 RESID 117 (P): ----- -0.323 ----- 2.620 ----- ----- RESID 118 (N): ----- -0.655 ----- 1.590 -2.097 ----- RESID 119 (T): -0.302 0.477 ----- -2.901 0.766 1.663 RESID 120 (N): 2.173 -0.540 ----- 4.299 -1.144 -0.859 RESID 121 (G): -3.973 ----- ----- -0.992 ----- 0.621 RESID 122 (S): 3.471 0.408 ----- -0.343 ----- 0.837 RESID 123 (Q): 6.564 1.190 ----- -0.248 3.312 -0.043 RESID 124 (F): -0.624 1.030 ----- -2.173 2.564 -0.114 RESID 125 (F): -0.923 0.429 ----- -1.551 0.103 1.868 RESID 126 (I): 2.638 -0.289 ----- 1.582 -1.611 1.115 RESID 127 (C): 7.691 -0.172 ----- 3.240 -2.500 1.189 RESID 128 (T): -5.372 -0.726 ----- 1.806 -1.877 0.460 RESID 129 (A): -0.510 0.145 ----- -1.580 3.692 -1.133 RESID 130 (K): -0.723 -0.689 ----- 2.634 -1.915 1.141 RESID 131 (T): 3.172 -0.673 ----- -5.212 -0.344 -1.029 RESID 132 (E): 4.834 0.199 ----- 5.185 -3.610 0.994 RESID 133 (W): -5.019 -1.235 ----- 0.952 -2.801 0.112 RESID 134 (L): 1.448 0.012 ----- -1.046 -2.331 -0.415 RESID 135 (D): 2.687 0.382 ----- 2.498 0.110 0.542 RESID 136 (G): 1.815 ----- ----- -1.844 ----- 1.850 RESID 137 (K): -7.746 -0.133 ----- 0.049 ----- -0.341 RESID 138 (H): -2.254 ----- ----- -0.789 2.971 -0.474 RESID 139 (V): 4.866 -1.024 ----- 2.909 -3.672 1.016 RESID 140 (V): 12.086 -0.036 ----- 1.793 -2.779 1.414 RESID 141 (F): -4.424 0.303 ----- -1.204 1.944 -0.763 RESID 142 (G): 2.158 ----- ----- 2.517 ----- -0.776 RESID 143 (Q): -2.623 0.390 ----- -2.070 ----- 1.372 RESID 144 (V): 6.432 -0.743 ----- 3.450 -4.392 0.931 RESID 145 (V): -0.942 0.502 ----- -0.791 0.806 0.451 RESID 146 (E): -1.943 0.114 ----- -0.241 2.837 -0.593 RESID 147 (G): 1.539 ----- ----- 2.401 ----- 1.164 RESID 148 (M): 4.101 0.257 ----- 0.271 ----- 0.434 RESID 149 (D): -3.576 -0.015 ----- -0.591 -1.223 1.101 RESID 150 (V): 7.670 -0.202 ----- 0.533 0.455 -0.487 RESID 151 (V): -0.451 -0.611 ----- 2.903 -0.841 0.198 RESID 152 (K): -4.287 0.433 ----- -2.218 -1.471 -0.483 RESID 153 (A): 2.292 0.132 ----- -0.119 -0.921 0.205 RESID 154 (I): -0.116 -0.470 ----- 1.081 1.002 0.544 RESID 155 (E): 2.157 -0.209 ----- -0.403 1.420 0.645 RESID 156 (K): -5.097 0.016 ----- -0.495 0.012 -0.170 RESID 157 (V): -8.778 0.929 ----- -4.821 0.058 -0.511 RESID 158 (G): 5.692 ----- ----- -0.646 ----- 0.096 RESID 159 (S): -5.585 0.263 ----- 0.491 ----- 0.602 RESID 160 (S): 4.263 -0.377 ----- 5.385 -2.306 1.277 RESID 161 (S): -4.861 0.233 ----- -1.488 1.517 -0.785 RESID 162 (G): 3.307 ----- ----- -2.763 ----- 0.572 RESID 163 (R): 1.386 0.259 ----- 0.822 ----- -0.627 RESID 164 (T): 1.867 0.464 ----- -0.486 -1.092 1.087 RESID 165 (A): 0.878 -0.283 ----- 1.620 -0.165 0.985 RESID 166 (K): -12.477 0.334 ----- -5.363 5.747 -1.289 RESID 167 (K): 1.987 -0.376 ----- 2.960 -1.080 0.858 RESID 168 (V): 12.299 0.867 ----- -0.602 0.869 0.956 RESID 169 (V): 1.658 -0.420 ----- 0.471 3.052 0.092 RESID 170 (V): 2.178 -0.866 ----- 1.301 -6.776 0.518 RESID 171 (E): 7.339 -0.727 ----- 2.844 0.763 0.306 RESID 172 (D): -14.107 0.407 ----- -3.661 2.349 -0.402 RESID 173 (C): 1.527 0.147 ----- -3.738 1.504 1.453 RESID 174 (G): -2.835 ----- ----- 3.694 ----- -1.766 RESID 175 (Q): 1.744 0.752 ----- -1.059 ----- 2.008 RESID 176 (L): 6.188 -0.119 ----- 1.754 0.197 0.676 RESID 177 (S): -2.215 -0.117 ----- 0.585 0.010 -0.424 DATA CS_STAT_INFO N RMS: 5.232 ppm Count: 157 Average Difference: 0.087 +/- 5.248 ppm DATA CS_STAT_INFO HA RMS: 0.618 ppm Count: 191 Average Difference: -0.037 +/- 0.619 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: 2.362 ppm Count: 173 Average Difference: 0.069 +/- 2.368 ppm DATA CS_STAT_INFO CB RMS: 2.198 ppm Count: 126 Average Difference: 0.097 +/- 2.205 ppm DATA CS_STAT_INFO HN RMS: 1.014 ppm Count: 157 Average Difference: -0.248 +/- 0.986 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (F): N 122.249 122.249 120.507 1.742 RESID 2 (F): HA 4.730 4.730 4.504 0.226 RESID 2 (F): CA 57.735 57.735 58.847 -1.112 RESID 2 (F): CB 39.793 39.793 39.291 0.502 RESID 2 (F): H 8.379 8.379 8.280 0.099 RESID 3 (T): N 117.496 117.496 112.349 5.147 RESID 3 (T): CA 61.631 61.631 60.889 0.742 RESID 3 (T): CB 69.982 69.982 70.346 -0.364 RESID 3 (T): H 8.086 8.086 7.085 1.001 RESID 7 (P): HA 4.425 4.425 4.438 -0.013 RESID 7 (P): CA 62.500 62.500 61.161 1.339 RESID 7 (P): CB 32.050 32.050 30.945 1.105 RESID 8 (N): CA 51.400 51.400 52.344 -0.944 RESID 8 (N): CB 38.100 38.100 39.141 -1.041 RESID 9 (P): HA 4.750 4.750 4.364 0.386 RESID 9 (P): CA 63.016 63.016 61.983 1.032 RESID 9 (P): CB 33.320 33.320 32.192 1.128 RESID 10 (R): HA 5.639 5.639 4.408 1.231 RESID 10 (R): CA 54.672 54.672 56.103 -1.431 RESID 10 (R): CB 33.705 33.705 31.020 2.685 RESID 11 (V): N 115.123 115.123 119.640 -4.517 RESID 11 (V): HA 5.320 5.320 4.495 0.825 RESID 11 (V): CA 58.338 58.338 61.412 -3.074 RESID 11 (V): CB 35.714 35.714 35.745 -0.031 RESID 11 (V): H 9.151 9.151 8.719 0.432 RESID 12 (F): N 116.080 116.080 122.968 -6.888 RESID 12 (F): HA 6.130 6.130 5.314 0.816 RESID 12 (F): CA 55.550 55.550 55.916 -0.366 RESID 12 (F): CB 44.022 44.022 43.380 0.642 RESID 12 (F): H 8.662 8.662 7.965 0.697 RESID 13 (F): N 116.177 116.177 123.381 -7.204 RESID 13 (F): HA 5.342 5.342 5.599 -0.257 RESID 13 (F): CA 53.220 53.220 54.837 -1.617 RESID 13 (F): CB 43.845 43.845 42.125 1.720 RESID 13 (F): H 8.961 8.961 7.682 1.279 RESID 14 (D): N 124.431 124.431 119.430 5.001 RESID 14 (D): HA 5.481 5.481 4.953 0.528 RESID 14 (D): CA 54.813 54.813 52.776 2.037 RESID 14 (D): CB 41.831 41.831 43.859 -2.028 RESID 14 (D): H 9.212 9.212 9.281 -0.069 RESID 15 (M): N 118.594 118.594 123.240 -4.646 RESID 15 (M): HA 5.726 5.726 4.917 0.809 RESID 15 (M): CA 52.013 52.013 54.842 -2.829 RESID 15 (M): CB 31.692 31.692 34.397 -2.705 RESID 15 (M): H 8.683 8.683 9.016 -0.333 RESID 16 (S): N 118.039 118.039 120.787 -2.748 RESID 16 (S): HA 5.123 5.123 4.946 0.177 RESID 16 (S): CA 56.684 56.684 57.593 -0.909 RESID 16 (S): CB 65.897 65.897 67.628 -1.731 RESID 16 (S): H 9.728 9.728 8.000 1.728 RESID 17 (V): N 120.337 120.337 119.518 0.819 RESID 17 (V): HA 4.718 4.718 4.539 0.179 RESID 17 (V): CA 61.450 61.450 60.810 0.640 RESID 17 (V): CB 34.587 34.587 34.991 -0.404 RESID 17 (V): H 8.633 8.633 8.274 0.359 RESID 18 (G): N 118.094 118.094 106.085 12.009 RESID 18 (G): CA 47.383 47.383 42.202 5.181 RESID 18 (G): H 9.764 9.764 7.818 1.946 RESID 19 (G): N 105.454 105.454 115.742 -10.288 RESID 19 (G): CA 44.888 44.888 46.819 -1.931 RESID 19 (G): H 9.266 9.266 8.124 1.142 RESID 20 (Q): N 118.974 118.974 120.046 -1.072 RESID 20 (Q): CA 52.016 52.016 55.799 -3.783 RESID 20 (Q): H 7.397 7.397 8.443 -1.046 RESID 21 (P): HA 4.271 4.271 4.804 -0.533 RESID 21 (P): CA 64.150 64.150 60.019 4.131 RESID 21 (P): CB 32.087 32.087 32.621 -0.534 RESID 22 (A): HA 4.678 4.678 4.176 0.502 RESID 22 (A): CA 51.291 51.291 52.529 -1.238 RESID 22 (A): CB 21.050 21.050 19.261 1.790 RESID 23 (G): N 105.987 105.987 114.475 -8.488 RESID 23 (G): CA 44.068 44.068 46.154 -2.086 RESID 23 (G): H 7.679 7.679 8.547 -0.868 RESID 24 (R): N 119.803 119.803 116.939 2.864 RESID 24 (R): HA 5.618 5.618 4.358 1.260 RESID 24 (R): CA 54.707 54.707 56.068 -1.361 RESID 24 (R): H 8.166 8.166 7.691 0.475 RESID 25 (I): N 125.907 125.907 118.938 6.969 RESID 25 (I): HA 4.610 4.610 4.597 0.013 RESID 25 (I): CA 60.707 60.707 60.596 0.112 RESID 25 (I): CB 41.638 41.638 40.406 1.232 RESID 25 (I): H 9.465 9.465 8.268 1.197 RESID 26 (V): N 126.667 126.667 121.579 5.088 RESID 26 (V): HA 4.972 4.972 4.390 0.582 RESID 26 (V): CA 61.542 61.542 61.542 -0.000 RESID 26 (V): CB 33.449 33.449 33.972 -0.523 RESID 26 (V): H 8.912 8.912 8.379 0.533 RESID 27 (M): N 127.395 127.395 127.338 0.057 RESID 27 (M): HA 4.899 4.899 4.863 0.036 RESID 27 (M): CA 54.199 54.199 54.418 -0.219 RESID 27 (M): CB 36.901 36.901 34.481 2.420 RESID 27 (M): H 9.502 9.502 8.055 1.447 RESID 28 (E): N 123.887 123.887 126.167 -2.280 RESID 28 (E): HA 4.917 4.917 4.960 -0.043 RESID 28 (E): CA 54.395 54.395 55.347 -0.952 RESID 28 (E): CB 32.923 32.923 34.476 -1.553 RESID 28 (E): H 8.896 8.896 8.819 0.077 RESID 29 (L): N 122.571 122.571 121.606 0.965 RESID 29 (L): HA 4.752 4.752 4.484 0.268 RESID 29 (L): CA 51.900 51.900 53.855 -1.956 RESID 29 (L): CB 43.834 43.834 43.994 -0.160 RESID 29 (L): H 8.281 8.281 8.385 -0.104 RESID 30 (F): N 124.012 124.012 122.342 1.670 RESID 30 (F): HA 5.112 5.112 4.652 0.460 RESID 30 (F): CA 52.997 52.997 56.613 -3.616 RESID 30 (F): CB 35.052 35.052 40.188 -5.136 RESID 30 (F): H 9.124 9.124 7.799 1.325 RESID 31 (A): N 131.163 131.163 125.512 5.651 RESID 31 (A): HA 3.890 3.890 4.426 -0.536 RESID 31 (A): CA 54.679 54.679 51.413 3.267 RESID 31 (A): CB 18.692 18.692 19.523 -0.831 RESID 31 (A): H 8.549 8.549 7.895 0.654 RESID 32 (D): N 113.866 113.866 126.617 -12.751 RESID 32 (D): HA 4.270 4.270 4.568 -0.298 RESID 32 (D): CA 55.214 55.214 56.487 -1.273 RESID 32 (D): CB 39.528 39.528 40.884 -1.356 RESID 32 (D): H 8.624 8.624 8.896 -0.272 RESID 33 (T): N 114.350 114.350 111.857 2.493 RESID 33 (T): HA 4.410 4.410 4.210 0.200 RESID 33 (T): CA 64.778 64.778 64.668 0.110 RESID 33 (T): CB 70.914 70.914 68.367 2.547 RESID 33 (T): H 7.713 7.713 8.374 -0.661 RESID 34 (T): N 111.150 111.150 113.998 -2.848 RESID 34 (T): HA 4.550 4.550 4.200 0.350 RESID 34 (T): CA 57.488 57.488 64.503 -7.015 RESID 34 (T): CB 69.615 69.615 69.278 0.337 RESID 34 (T): H 8.672 8.672 8.192 0.480 RESID 35 (P): HA 4.490 4.490 5.419 -0.929 RESID 35 (P): CA 66.051 66.051 59.668 6.383 RESID 35 (P): CB 31.400 31.400 33.176 -1.776 RESID 36 (R): HA 4.048 4.048 4.381 -0.333 RESID 36 (R): CA 60.075 60.075 58.257 1.818 RESID 36 (R): CB 29.640 29.640 30.730 -1.090 RESID 37 (T): N 123.190 123.190 110.929 12.261 RESID 37 (T): HA 4.051 4.051 4.167 -0.116 RESID 37 (T): CA 67.405 67.405 64.969 2.436 RESID 37 (T): CB 68.938 68.938 67.663 1.275 RESID 37 (T): H 10.152 10.152 8.687 1.465 RESID 38 (A): N 125.206 125.206 123.521 1.685 RESID 38 (A): HA 4.140 4.140 4.019 0.121 RESID 38 (A): CA 55.748 55.748 56.385 -0.637 RESID 38 (A): CB 18.579 18.579 18.843 -0.264 RESID 38 (A): H 9.031 9.031 8.003 1.028 RESID 39 (E): N 117.656 117.656 121.093 -3.437 RESID 39 (E): HA 4.528 4.528 4.214 0.314 RESID 39 (E): CA 58.126 58.126 59.697 -1.571 RESID 39 (E): CB 28.429 28.429 28.952 -0.523 RESID 39 (E): H 8.031 8.031 8.077 -0.046 RESID 40 (N): N 115.188 115.188 116.896 -1.708 RESID 40 (N): HA 4.006 4.006 4.365 -0.359 RESID 40 (N): CA 56.750 56.750 56.487 0.263 RESID 40 (N): CB 40.005 40.005 38.292 1.713 RESID 40 (N): H 7.122 7.122 7.937 -0.815 RESID 41 (F): N 117.401 117.401 119.541 -2.140 RESID 41 (F): HA 4.080 4.080 4.041 0.039 RESID 41 (F): CA 61.836 61.836 60.566 1.270 RESID 41 (F): CB 40.068 40.068 38.267 1.801 RESID 41 (F): H 6.997 6.997 7.442 -0.445 RESID 42 (R): N 118.815 118.815 119.436 -0.621 RESID 42 (R): HA 3.663 3.663 4.034 -0.371 RESID 42 (R): CA 60.544 60.544 59.564 0.980 RESID 42 (R): CB 30.322 30.322 30.361 -0.039 RESID 42 (R): H 8.964 8.964 7.534 1.430 RESID 43 (A): N 118.326 118.326 123.521 -5.195 RESID 43 (A): HA 4.130 4.130 3.834 0.296 RESID 43 (A): CA 54.383 54.383 55.550 -1.167 RESID 43 (A): CB 18.368 18.368 18.950 -0.582 RESID 43 (A): H 8.557 8.557 8.747 -0.190 RESID 44 (L): N 122.443 122.443 120.569 1.874 RESID 44 (L): HA 3.850 3.850 4.010 -0.160 RESID 44 (L): CA 56.788 56.788 58.032 -1.244 RESID 44 (L): CB 41.023 41.023 41.597 -0.574 RESID 44 (L): H 7.919 7.919 8.477 -0.558 RESID 45 (C): N 119.003 119.003 116.496 2.507 RESID 45 (C): HA 3.531 3.531 4.100 -0.569 RESID 45 (C): CA 63.917 63.917 61.912 2.005 RESID 45 (C): CB 27.008 27.008 26.133 0.875 RESID 45 (C): H 7.877 7.877 7.468 0.409 RESID 46 (T): N 107.776 107.776 112.101 -4.325 RESID 46 (T): HA 4.423 4.423 4.033 0.390 RESID 46 (T): CA 62.810 62.810 64.515 -1.705 RESID 46 (T): CB 69.512 69.512 67.738 1.774 RESID 46 (T): H 7.810 7.810 8.502 -0.692 RESID 47 (G): N 110.328 110.328 108.738 1.590 RESID 47 (G): CA 44.979 44.979 48.374 -3.395 RESID 47 (G): H 8.021 8.021 7.894 0.127 RESID 48 (E): N 116.816 116.816 120.252 -3.436 RESID 48 (E): HA 4.129 4.129 3.918 0.211 RESID 48 (E): CA 58.071 58.071 56.519 1.552 RESID 48 (E): H 7.919 7.919 8.477 -0.558 RESID 49 (K): N 119.454 119.454 120.035 -0.581 RESID 49 (K): HA 4.296 4.296 3.911 0.385 RESID 49 (K): CA 54.513 54.513 58.467 -3.954 RESID 49 (K): CB 30.539 30.539 32.209 -1.670 RESID 49 (K): H 9.267 9.267 7.742 1.525 RESID 50 (G): N 106.177 106.177 105.390 0.787 RESID 50 (G): CA 45.984 45.984 45.673 0.311 RESID 50 (G): H 7.395 7.395 8.254 -0.859 RESID 51 (T): N 120.885 120.885 113.729 7.156 RESID 51 (T): HA 4.137 4.137 3.908 0.229 RESID 51 (T): CA 62.895 62.895 62.909 -0.014 RESID 51 (T): H 8.619 8.619 7.520 1.099 RESID 52 (G): N 112.534 112.534 114.346 -1.812 RESID 52 (G): CA 44.276 44.276 44.327 -0.051 RESID 52 (G): H 8.441 8.441 7.987 0.454 RESID 53 (R): N 125.747 125.747 123.550 2.197 RESID 53 (R): HA 4.086 4.086 4.323 -0.237 RESID 53 (R): CA 58.689 58.689 55.607 3.082 RESID 53 (R): H 10.615 10.615 8.141 2.474 RESID 54 (S): N 113.827 113.827 118.999 -5.172 RESID 54 (S): HA 4.273 4.273 4.154 0.119 RESID 54 (S): CA 59.476 59.476 60.477 -1.001 RESID 54 (S): CB 64.099 64.099 63.288 0.812 RESID 54 (S): H 9.261 9.261 8.791 0.470 RESID 55 (G): N 108.891 108.891 105.601 3.290 RESID 55 (G): CA 45.106 45.106 45.187 -0.081 RESID 55 (G): H 7.867 7.867 7.878 -0.011 RESID 56 (K): N 119.787 119.787 122.298 -2.511 RESID 56 (K): CA 52.579 52.579 55.778 -3.199 RESID 56 (K): H 7.702 7.702 7.519 0.183 RESID 57 (P): HA 4.170 4.170 4.672 -0.502 RESID 57 (P): CA 63.485 63.485 61.173 2.312 RESID 57 (P): CB 32.245 32.245 33.342 -1.097 RESID 58 (L): HA 3.663 3.663 4.213 -0.550 RESID 58 (L): CA 52.558 52.558 55.044 -2.486 RESID 58 (L): CB 39.107 39.107 42.199 -3.092 RESID 59 (H): N 122.575 122.575 124.095 -1.520 RESID 59 (H): HA 5.292 5.292 4.435 0.857 RESID 59 (H): CA 51.334 51.334 55.489 -4.155 RESID 59 (H): CB 35.571 35.571 30.893 4.678 RESID 59 (H): H 6.567 6.567 7.985 -1.418 RESID 60 (Y): N 120.655 120.655 119.096 1.559 RESID 60 (Y): HA 4.525 4.525 4.704 -0.179 RESID 60 (Y): CA 57.055 57.055 56.857 0.198 RESID 60 (Y): CB 38.500 38.500 38.201 0.299 RESID 60 (Y): H 8.266 8.266 7.432 0.834 RESID 61 (K): N 125.243 125.243 123.292 1.951 RESID 61 (K): HA 3.215 3.215 3.975 -0.760 RESID 61 (K): CA 58.914 58.914 59.176 -0.262 RESID 61 (K): CB 32.175 32.175 32.778 -0.603 RESID 61 (K): H 5.785 5.785 8.771 -2.986 RESID 62 (D): N 122.680 122.680 116.641 6.039 RESID 62 (D): HA 4.164 4.164 4.473 -0.309 RESID 62 (D): CA 57.302 57.302 54.784 2.518 RESID 62 (D): CB 39.495 39.495 41.105 -1.610 RESID 62 (D): H 9.353 9.353 7.936 1.417 RESID 63 (S): N 114.639 114.639 111.948 2.691 RESID 63 (S): HA 4.709 4.709 4.224 0.485 RESID 63 (S): CA 58.581 58.581 60.041 -1.460 RESID 63 (S): CB 65.438 65.438 61.160 4.278 RESID 63 (S): H 8.066 8.066 8.855 -0.789 RESID 64 (S): N 112.740 112.740 111.747 0.993 RESID 64 (S): HA 5.841 5.841 4.752 1.089 RESID 64 (S): CA 57.088 57.088 57.384 -0.296 RESID 64 (S): CB 67.033 67.033 66.993 0.040 RESID 64 (S): H 9.180 9.180 7.560 1.620 RESID 65 (F): N 124.057 124.057 121.812 2.245 RESID 65 (F): HA 5.331 5.331 5.176 0.155 RESID 65 (F): CA 55.961 55.961 56.997 -1.036 RESID 65 (F): CB 36.541 36.541 40.435 -3.894 RESID 65 (F): H 8.393 8.393 8.564 -0.171 RESID 66 (H): N 119.715 119.715 124.718 -5.003 RESID 66 (H): HA 4.673 4.673 4.549 0.124 RESID 66 (H): CA 57.298 57.298 55.739 1.559 RESID 66 (H): CB 31.650 31.650 30.239 1.411 RESID 66 (H): H 7.568 7.568 9.126 -1.558 RESID 67 (R): N 122.563 122.563 124.590 -2.027 RESID 67 (R): HA 5.053 5.053 4.008 1.045 RESID 67 (R): CA 54.809 54.809 59.317 -4.508 RESID 67 (R): CB 33.617 33.617 31.429 2.188 RESID 67 (R): H 6.920 6.920 8.429 -1.509 RESID 68 (V): N 127.173 127.173 111.540 15.633 RESID 68 (V): HA 4.456 4.456 4.310 0.146 RESID 68 (V): CA 62.063 62.063 61.325 0.738 RESID 68 (V): CB 35.492 35.492 34.779 0.713 RESID 68 (V): H 9.270 9.270 7.660 1.610 RESID 69 (I): N 127.524 127.524 118.251 9.273 RESID 69 (I): HA 5.150 5.150 4.591 0.559 RESID 69 (I): CA 57.698 57.698 60.227 -2.529 RESID 69 (I): CB 40.369 40.369 40.522 -0.153 RESID 69 (I): H 8.759 8.759 8.110 0.649 RESID 70 (P): HA 4.325 4.325 5.018 -0.693 RESID 70 (P): CA 63.240 63.240 59.799 3.441 RESID 70 (P): CB 32.028 32.028 34.672 -2.644 RESID 71 (G): CA 45.166 45.166 45.406 -0.240 RESID 72 (F): N 119.119 119.119 123.578 -4.459 RESID 72 (F): HA 5.124 5.124 4.178 0.946 RESID 72 (F): CA 56.747 56.747 58.660 -1.913 RESID 72 (F): H 8.122 8.122 8.628 -0.506 RESID 73 (M): N 111.346 111.346 123.408 -12.062 RESID 73 (M): HA 5.215 5.215 4.491 0.724 RESID 73 (M): CA 54.949 54.949 58.736 -3.787 RESID 73 (M): CB 34.572 34.572 33.742 0.830 RESID 73 (M): H 8.034 8.034 8.097 -0.063 RESID 74 (C): N 115.076 115.076 108.816 6.260 RESID 74 (C): HA 4.834 4.834 4.834 -0.000 RESID 74 (C): CA 57.075 57.075 59.284 -2.209 RESID 74 (C): CB 30.417 30.417 29.823 0.594 RESID 74 (C): H 8.451 8.451 7.825 0.626 RESID 75 (Q): N 125.950 125.950 119.135 6.815 RESID 75 (Q): HA 5.154 5.154 4.902 0.252 RESID 75 (Q): CA 54.166 54.166 54.614 -0.448 RESID 75 (Q): CB 30.580 30.580 31.611 -1.031 RESID 75 (Q): H 9.347 9.347 8.869 0.478 RESID 76 (G): N 109.779 109.779 114.693 -4.914 RESID 76 (G): CA 44.815 44.815 43.765 1.050 RESID 76 (G): H 7.139 7.139 8.300 -1.161 RESID 77 (G): N 105.815 105.815 113.417 -7.602 RESID 77 (G): CA 46.916 46.916 42.983 3.933 RESID 77 (G): H 9.445 9.445 7.784 1.661 RESID 78 (D): N 123.976 123.976 117.828 6.148 RESID 78 (D): HA 4.418 4.418 4.692 -0.274 RESID 78 (D): CA 51.877 51.877 52.724 -0.847 RESID 78 (D): H 10.073 10.073 7.932 2.141 RESID 79 (F): N 116.515 116.515 119.354 -2.839 RESID 79 (F): HA 4.982 4.982 4.507 0.475 RESID 79 (F): CA 56.110 56.110 57.455 -1.345 RESID 79 (F): CB 39.314 39.314 40.400 -1.086 RESID 79 (F): H 6.746 6.746 8.194 -1.448 RESID 80 (T): N 110.199 110.199 115.194 -4.995 RESID 80 (T): HA 4.682 4.682 3.897 0.785 RESID 80 (T): CA 62.309 62.309 63.907 -1.598 RESID 80 (T): CB 68.403 68.403 68.074 0.329 RESID 80 (T): H 7.609 7.609 8.229 -0.620 RESID 81 (A): N 126.287 126.287 115.733 10.554 RESID 81 (A): HA 4.510 4.510 3.579 0.931 RESID 81 (A): CA 52.280 52.280 53.276 -0.996 RESID 81 (A): CB 20.818 20.818 18.703 2.115 RESID 81 (A): H 8.807 8.807 6.707 2.100 RESID 82 (G): N 104.706 104.706 107.908 -3.202 RESID 82 (G): CA 46.484 46.484 45.656 0.828 RESID 82 (G): H 7.315 7.315 7.303 0.012 RESID 83 (N): N 112.987 112.987 118.360 -5.373 RESID 83 (N): HA 4.631 4.631 4.445 0.186 RESID 83 (N): CA 51.894 51.894 53.501 -1.607 RESID 83 (N): H 7.339 7.339 8.588 -1.249 RESID 84 (G): N 110.814 110.814 109.424 1.390 RESID 84 (G): CA 45.120 45.120 45.134 -0.014 RESID 84 (G): H 9.683 9.683 8.187 1.496 RESID 85 (T): N 112.311 112.311 113.456 -1.145 RESID 85 (T): HA 4.428 4.428 3.970 0.458 RESID 85 (T): CA 62.541 62.541 62.322 0.219 RESID 85 (T): H 7.957 7.957 8.129 -0.172 RESID 86 (G): N 113.502 113.502 107.048 6.454 RESID 86 (G): CA 45.267 45.267 45.780 -0.513 RESID 86 (G): H 8.749 8.749 8.181 0.568 RESID 87 (G): N 109.717 109.717 108.451 1.266 RESID 87 (G): CA 43.341 43.341 44.176 -0.835 RESID 87 (G): H 8.495 8.495 7.504 0.991 RESID 88 (E): N 118.617 118.617 119.996 -1.379 RESID 88 (E): HA 4.471 4.471 3.863 0.608 RESID 88 (E): CA 56.495 56.495 56.475 0.020 RESID 88 (E): H 6.963 6.963 7.960 -0.997 RESID 89 (S): N 116.042 116.042 114.934 1.108 RESID 89 (S): HA 5.055 5.055 4.596 0.459 RESID 89 (S): CA 57.181 57.181 57.506 -0.325 RESID 89 (S): CB 68.648 68.648 64.476 4.172 RESID 89 (S): H 8.136 8.136 8.031 0.105 RESID 90 (I): N 112.122 112.122 125.367 -13.245 RESID 90 (I): HA 3.947 3.947 4.257 -0.310 RESID 90 (I): CA 63.782 63.782 61.431 2.350 RESID 90 (I): CB 37.210 37.210 39.041 -1.831 RESID 90 (I): H 8.592 8.592 8.569 0.023 RESID 91 (Y): N 120.066 120.066 118.986 1.080 RESID 91 (Y): HA 4.663 4.663 4.131 0.532 RESID 91 (Y): CA 56.435 56.435 60.245 -3.810 RESID 91 (Y): CB 38.638 38.638 38.370 0.268 RESID 91 (Y): H 7.864 7.864 8.542 -0.678 RESID 92 (G): N 107.306 107.306 108.068 -0.762 RESID 92 (G): CA 44.446 44.446 45.779 -1.333 RESID 92 (G): H 7.268 7.268 7.489 -0.221 RESID 93 (A): N 124.504 124.504 120.862 3.642 RESID 93 (A): HA 4.243 4.243 4.165 0.078 RESID 93 (A): CA 54.687 54.687 51.753 2.934 RESID 93 (A): H 8.544 8.544 7.841 0.703 RESID 94 (K): N 113.707 113.707 119.036 -5.329 RESID 94 (K): HA 5.350 5.350 4.638 0.712 RESID 94 (K): CA 54.787 54.787 55.730 -0.943 RESID 94 (K): CB 35.549 35.549 34.398 1.151 RESID 94 (K): H 7.951 7.951 7.841 0.110 RESID 95 (F): N 116.805 116.805 119.139 -2.334 RESID 95 (F): HA 5.069 5.069 4.716 0.353 RESID 95 (F): CA 55.568 55.568 57.397 -1.829 RESID 95 (F): CB 42.117 42.117 39.564 2.553 RESID 95 (F): H 9.117 9.117 8.314 0.803 RESID 96 (A): N 122.182 122.182 120.733 1.449 RESID 96 (A): HA 3.810 3.810 4.538 -0.728 RESID 96 (A): CA 52.337 52.337 48.868 3.469 RESID 96 (A): CB 19.438 19.438 20.576 -1.138 RESID 96 (A): H 8.426 8.426 7.607 0.819 RESID 97 (D): N 119.569 119.569 120.739 -1.170 RESID 97 (D): HA 4.243 4.243 4.585 -0.342 RESID 97 (D): CA 54.666 54.666 53.909 0.757 RESID 97 (D): CB 41.020 41.020 40.914 0.106 RESID 97 (D): H 8.863 8.863 8.679 0.184 RESID 98 (E): N 131.204 131.204 122.456 8.748 RESID 98 (E): HA 3.821 3.821 4.332 -0.511 RESID 98 (E): CA 60.439 60.439 57.227 3.212 RESID 98 (E): CB 31.955 31.955 30.312 1.643 RESID 98 (E): H 9.329 9.329 8.675 0.654 RESID 99 (N): N 106.625 106.625 120.993 -14.368 RESID 99 (N): HA 4.153 4.153 5.014 -0.861 RESID 99 (N): CA 52.911 52.911 52.718 0.193 RESID 99 (N): CB 39.458 39.458 40.391 -0.933 RESID 99 (N): H 7.025 7.025 8.756 -1.731 RESID 100 (F): N 113.258 113.258 120.241 -6.983 RESID 100 (F): HA 5.970 5.970 4.540 1.430 RESID 100 (F): CA 55.865 55.865 58.525 -2.660 RESID 100 (F): CB 38.809 38.809 39.460 -0.651 RESID 100 (F): H 8.390 8.390 8.585 -0.195 RESID 101 (I): N 120.720 120.720 117.374 3.346 RESID 101 (I): HA 3.570 3.570 4.611 -1.041 RESID 101 (I): CA 65.420 65.420 60.063 5.356 RESID 101 (I): CB 38.582 38.582 37.364 1.218 RESID 101 (I): H 8.165 8.165 7.778 0.387 RESID 102 (K): N 116.404 116.404 120.551 -4.147 RESID 102 (K): HA 4.400 4.400 3.864 0.536 RESID 102 (K): CA 54.831 54.831 57.808 -2.977 RESID 102 (K): CB 32.079 32.079 32.424 -0.345 RESID 102 (K): H 8.371 8.371 8.161 0.210 RESID 103 (K): N 119.481 119.481 119.470 0.011 RESID 103 (K): HA 4.636 4.636 4.295 0.341 RESID 103 (K): CA 54.353 54.353 56.013 -1.660 RESID 103 (K): CB 34.482 34.482 33.272 1.210 RESID 103 (K): H 8.164 8.164 7.841 0.323 RESID 104 (H): N 122.337 122.337 120.147 2.190 RESID 104 (H): HA 4.380 4.380 4.884 -0.504 RESID 104 (H): CA 56.919 56.919 54.584 2.335 RESID 104 (H): CB 25.959 25.959 32.545 -6.586 RESID 104 (H): H 10.659 10.659 8.495 2.164 RESID 105 (T): N 110.537 110.537 118.588 -8.051 RESID 105 (T): HA 4.011 4.011 4.237 -0.226 RESID 105 (T): CA 63.274 63.274 63.312 -0.039 RESID 105 (T): CB 69.557 69.557 67.598 1.959 RESID 105 (T): H 7.365 7.365 8.948 -1.583 RESID 106 (G): N 107.453 107.453 110.102 -2.649 RESID 106 (G): CA 45.888 45.888 45.804 0.084 RESID 106 (G): H 7.458 7.458 8.300 -0.842 RESID 107 (P): HA 3.800 3.800 4.580 -0.780 RESID 107 (P): CA 62.597 62.597 61.200 1.397 RESID 108 (G): CA 45.233 45.233 44.676 0.557 RESID 109 (I): N 122.328 122.328 120.873 1.455 RESID 109 (I): HA 3.999 3.999 3.837 0.162 RESID 109 (I): CA 59.490 59.490 61.552 -2.062 RESID 109 (I): H 6.757 6.757 8.758 -2.001 RESID 110 (L): N 128.166 128.166 120.602 7.564 RESID 110 (L): HA 4.962 4.962 4.651 0.311 RESID 110 (L): CA 53.455 53.455 52.347 1.108 RESID 110 (L): CB 42.714 42.714 43.374 -0.660 RESID 110 (L): H 7.724 7.724 7.421 0.303 RESID 111 (S): N 117.962 117.962 121.258 -3.296 RESID 111 (S): HA 5.363 5.363 4.518 0.845 RESID 111 (S): CA 54.986 54.986 57.135 -2.149 RESID 111 (S): CB 65.356 65.356 62.528 2.828 RESID 111 (S): H 8.367 8.367 7.988 0.379 RESID 112 (M): N 123.445 123.445 120.597 2.848 RESID 112 (M): HA 5.275 5.275 5.199 0.076 RESID 112 (M): CA 54.014 54.014 54.291 -0.277 RESID 112 (M): CB 31.138 31.138 34.702 -3.564 RESID 112 (M): H 8.653 8.653 7.773 0.880 RESID 113 (A): N 126.755 126.755 127.766 -1.011 RESID 113 (A): HA 4.220 4.220 4.552 -0.332 RESID 113 (A): CA 51.581 51.581 52.225 -0.644 RESID 113 (A): CB 19.443 19.443 20.505 -1.062 RESID 113 (A): H 8.000 8.000 8.396 -0.396 RESID 114 (N): N 114.010 114.010 122.673 -8.663 RESID 114 (N): HA 4.580 4.580 5.036 -0.456 RESID 114 (N): CA 54.074 54.074 53.556 0.518 RESID 114 (N): CB 40.572 40.572 39.578 0.994 RESID 114 (N): H 8.213 8.213 8.562 -0.349 RESID 115 (A): N 123.530 123.530 125.083 -1.553 RESID 115 (A): HA 4.825 4.825 4.473 0.352 RESID 115 (A): CA 50.485 50.485 51.662 -1.177 RESID 115 (A): CB 19.271 19.271 21.788 -2.517 RESID 115 (A): H 8.798 8.798 8.412 0.386 RESID 116 (G): N 109.069 109.069 112.335 -3.266 RESID 116 (G): CA 43.576 43.576 46.747 -3.171 RESID 116 (G): H 8.029 8.029 8.499 -0.470 RESID 117 (P): HA 4.328 4.328 4.821 -0.493 RESID 117 (P): CA 63.971 63.971 61.064 2.907 RESID 118 (N): HA 4.022 4.022 4.836 -0.814 RESID 118 (N): CA 54.392 54.392 52.066 2.326 RESID 118 (N): CB 36.962 36.962 39.035 -2.073 RESID 119 (T): N 110.228 110.228 111.121 -0.893 RESID 119 (T): HA 4.453 4.453 3.966 0.487 RESID 119 (T): CA 60.187 60.187 63.654 -3.467 RESID 119 (T): CB 68.919 68.919 67.328 1.591 RESID 119 (T): H 10.198 10.198 9.115 1.083 RESID 120 (N): N 120.325 120.325 117.958 2.367 RESID 120 (N): HA 4.189 4.189 4.670 -0.481 RESID 120 (N): CA 55.899 55.899 51.829 4.070 RESID 120 (N): CB 39.417 39.417 41.007 -1.590 RESID 120 (N): H 7.286 7.286 7.900 -0.614 RESID 121 (G): N 111.023 111.023 114.273 -3.250 RESID 121 (G): CA 45.676 45.676 44.226 1.450 RESID 121 (G): H 9.108 9.108 8.048 1.060 RESID 122 (S): N 117.480 117.480 114.031 3.449 RESID 122 (S): HA 4.731 4.731 4.546 0.185 RESID 122 (S): CA 57.725 57.725 58.055 -0.330 RESID 122 (S): H 8.781 8.781 8.421 0.360 RESID 123 (Q): N 124.321 124.321 121.873 2.448 RESID 123 (Q): HA 5.264 5.264 4.084 1.180 RESID 123 (Q): CA 57.497 57.497 57.626 -0.129 RESID 123 (Q): CB 32.458 32.458 29.310 3.148 RESID 123 (Q): H 8.355 8.355 8.669 -0.314 RESID 124 (F): N 117.848 117.848 118.558 -0.710 RESID 124 (F): HA 5.691 5.691 4.620 1.071 RESID 124 (F): CA 55.477 55.477 58.469 -2.992 RESID 124 (F): CB 43.363 43.363 39.789 3.574 RESID 124 (F): H 7.912 7.912 8.138 -0.226 RESID 125 (F): N 116.631 116.631 117.799 -1.168 RESID 125 (F): HA 5.623 5.623 5.111 0.512 RESID 125 (F): CA 54.168 54.168 55.435 -1.267 RESID 125 (F): CB 42.562 42.562 42.536 0.026 RESID 125 (F): H 9.834 9.834 7.719 2.115 RESID 126 (I): N 118.431 118.431 116.293 2.138 RESID 126 (I): HA 4.790 4.790 5.133 -0.343 RESID 126 (I): CA 60.449 60.449 58.991 1.458 RESID 126 (I): CB 39.959 39.959 41.578 -1.619 RESID 126 (I): H 8.970 8.970 7.770 1.200 RESID 127 (C): N 125.611 125.611 117.366 8.245 RESID 127 (C): HA 4.680 4.680 4.804 -0.124 RESID 127 (C): CA 60.653 60.653 57.539 3.114 RESID 127 (C): CB 28.853 28.853 31.518 -2.665 RESID 127 (C): H 9.444 9.444 9.079 0.365 RESID 128 (T): N 115.119 115.119 121.643 -6.524 RESID 128 (T): HA 4.321 4.321 4.778 -0.457 RESID 128 (T): CA 60.918 60.918 60.849 0.069 RESID 128 (T): CB 66.905 66.905 70.779 -3.874 RESID 128 (T): H 8.977 8.977 8.777 0.200 RESID 129 (A): N 123.047 123.047 128.690 -5.643 RESID 129 (A): HA 4.370 4.370 4.408 -0.038 RESID 129 (A): CA 50.621 50.621 51.199 -0.578 RESID 129 (A): CB 22.683 22.683 19.058 3.625 RESID 129 (A): H 7.635 7.635 8.816 -1.181 RESID 130 (K): N 120.192 120.192 120.886 -0.694 RESID 130 (K): HA 3.790 3.790 4.509 -0.719 RESID 130 (K): CA 58.081 58.081 55.814 2.267 RESID 130 (K): CB 32.873 32.873 34.685 -1.812 RESID 130 (K): H 8.688 8.688 7.484 1.204 RESID 131 (T): N 118.966 118.966 115.960 3.006 RESID 131 (T): HA 3.679 3.679 4.512 -0.833 RESID 131 (T): CA 57.133 57.133 62.647 -5.514 RESID 131 (T): CB 68.850 68.850 69.511 -0.661 RESID 131 (T): H 7.301 7.301 8.449 -1.148 RESID 132 (E): N 124.987 124.987 119.643 5.344 RESID 132 (E): HA 4.117 4.117 4.043 0.074 RESID 132 (E): CA 59.307 59.307 54.579 4.728 RESID 132 (E): CB 29.049 29.049 31.266 -2.217 RESID 132 (E): H 9.183 9.183 8.060 1.123 RESID 133 (W): N 117.798 117.798 123.032 -5.234 RESID 133 (W): HA 3.398 3.398 4.495 -1.097 RESID 133 (W): CA 58.902 58.902 58.084 0.818 RESID 133 (W): CB 27.073 27.073 30.155 -3.082 RESID 133 (W): H 7.267 7.267 7.646 -0.380 RESID 134 (L): N 119.789 119.789 121.882 -2.093 RESID 134 (L): HA 4.218 4.218 4.082 0.136 RESID 134 (L): CA 54.794 54.794 56.716 -1.922 RESID 134 (L): CB 39.144 39.144 40.986 -1.842 RESID 134 (L): H 6.994 6.994 7.965 -0.971 RESID 135 (D): N 122.293 122.293 119.869 2.424 RESID 135 (D): HA 5.135 5.135 4.517 0.618 RESID 135 (D): CA 55.914 55.914 55.137 0.777 RESID 135 (D): CB 39.594 39.594 40.339 -0.745 RESID 135 (D): H 7.630 7.630 6.484 1.146 RESID 136 (G): N 110.616 110.616 106.879 3.737 RESID 136 (G): CA 45.061 45.061 46.218 -1.157 RESID 136 (G): H 9.316 9.316 7.522 1.794 RESID 137 (K): N 114.952 114.952 118.954 -4.002 RESID 137 (K): HA 4.138 4.138 4.245 -0.107 RESID 137 (K): CA 56.083 56.083 55.685 0.398 RESID 137 (K): H 7.650 7.650 7.959 -0.309 RESID 138 (H): N 119.090 119.090 121.552 -2.462 RESID 138 (H): CA 54.594 54.594 55.400 -0.806 RESID 138 (H): CB 31.953 31.953 30.146 1.806 RESID 138 (H): H 7.610 7.610 8.176 -0.566 RESID 139 (V): N 125.400 125.400 120.210 5.190 RESID 139 (V): HA 3.290 3.290 4.439 -1.149 RESID 139 (V): CA 63.945 63.945 61.218 2.727 RESID 139 (V): CB 31.620 31.620 35.017 -3.397 RESID 139 (V): H 8.520 8.520 7.972 0.548 RESID 140 (V): N 133.172 133.172 116.395 16.777 RESID 140 (V): HA 4.270 4.270 4.450 -0.180 RESID 140 (V): CA 63.007 63.007 60.827 2.180 RESID 140 (V): CB 31.519 31.519 34.141 -2.622 RESID 140 (V): H 9.754 9.754 8.276 1.478 RESID 141 (F): N 120.233 120.233 121.393 -1.160 RESID 141 (F): HA 5.381 5.381 5.271 0.110 RESID 141 (F): CA 55.965 55.965 57.391 -1.426 RESID 141 (F): CB 42.386 42.386 41.058 1.328 RESID 141 (F): H 7.995 7.995 8.433 -0.438 RESID 142 (G): N 111.971 111.971 110.723 1.248 RESID 142 (G): CA 46.112 46.112 43.428 2.684 RESID 142 (G): H 7.080 7.080 7.756 -0.676 RESID 143 (Q): N 113.946 113.946 116.592 -2.646 RESID 143 (Q): HA 5.004 5.004 4.659 0.345 RESID 143 (Q): CA 53.756 53.756 56.076 -2.320 RESID 143 (Q): H 8.279 8.279 6.884 1.395 RESID 144 (V): N 124.876 124.876 118.678 6.198 RESID 144 (V): HA 3.939 3.939 4.509 -0.570 RESID 144 (V): CA 64.212 64.212 61.068 3.144 RESID 144 (V): CB 32.481 32.481 36.836 -4.354 RESID 144 (V): H 9.252 9.252 8.050 1.202 RESID 145 (V): N 121.603 121.603 122.231 -0.628 RESID 145 (V): HA 4.604 4.604 4.099 0.505 RESID 145 (V): CA 61.560 61.560 62.693 -1.133 RESID 145 (V): CB 33.130 33.130 32.874 0.256 RESID 145 (V): H 9.148 9.148 8.533 0.615 RESID 146 (E): N 120.880 120.880 122.320 -1.440 RESID 146 (E): HA 4.686 4.686 4.683 0.003 RESID 146 (E): CA 56.387 56.387 56.416 -0.029 RESID 146 (E): CB 33.504 33.504 31.084 2.420 RESID 146 (E): H 7.928 7.928 8.449 -0.521 RESID 147 (G): N 109.744 109.744 108.127 1.617 RESID 147 (G): CA 46.371 46.371 44.156 2.216 RESID 147 (G): H 8.838 8.838 7.611 1.227 RESID 148 (M): N 121.862 121.862 119.386 2.476 RESID 148 (M): HA 4.578 4.578 4.210 0.368 RESID 148 (M): CA 56.565 56.565 56.265 0.300 RESID 148 (M): H 8.979 8.979 8.843 0.136 RESID 149 (D): N 117.301 117.301 120.748 -3.447 RESID 149 (D): HA 4.316 4.316 4.265 0.051 RESID 149 (D): CA 57.010 57.010 57.707 -0.697 RESID 149 (D): CB 39.035 39.035 40.210 -1.175 RESID 149 (D): H 9.210 9.210 8.202 1.008 RESID 150 (V): N 125.069 125.069 118.143 6.926 RESID 150 (V): HA 3.684 3.684 3.922 -0.238 RESID 150 (V): CA 65.514 65.514 65.334 0.180 RESID 150 (V): CB 31.120 31.120 31.009 0.111 RESID 150 (V): H 7.607 7.607 8.145 -0.538 RESID 151 (V): N 119.588 119.588 119.873 -0.285 RESID 151 (V): HA 3.411 3.411 4.015 -0.604 RESID 151 (V): CA 67.164 67.164 64.381 2.783 RESID 151 (V): CB 30.889 30.889 32.172 -1.283 RESID 151 (V): H 7.363 7.363 7.160 0.203 RESID 152 (K): N 117.662 117.662 121.274 -3.612 RESID 152 (K): HA 4.198 4.198 3.869 0.329 RESID 152 (K): CA 58.629 58.629 60.203 -1.574 RESID 152 (K): CB 31.089 31.089 32.168 -1.079 RESID 152 (K): H 8.279 8.279 8.693 -0.414 RESID 153 (A): N 123.315 123.315 120.261 3.054 RESID 153 (A): HA 4.130 4.130 4.310 -0.180 RESID 153 (A): CA 55.346 55.346 54.590 0.756 RESID 153 (A): CB 17.569 17.569 18.422 -0.853 RESID 153 (A): H 7.664 7.664 7.492 0.172 RESID 154 (I): N 120.371 120.371 121.397 -1.026 RESID 154 (I): HA 3.521 3.521 4.013 -0.492 RESID 154 (I): CA 65.190 65.190 64.031 1.159 RESID 154 (I): CB 37.982 37.982 37.052 0.930 RESID 154 (I): H 7.989 7.989 7.327 0.662 RESID 155 (E): N 119.367 119.367 117.252 2.115 RESID 155 (E): HA 3.584 3.584 3.821 -0.237 RESID 155 (E): CA 59.625 59.625 60.072 -0.447 RESID 155 (E): CB 30.922 30.922 29.478 1.444 RESID 155 (E): H 8.423 8.423 7.889 0.534 RESID 156 (K): N 114.011 114.011 120.270 -6.259 RESID 156 (K): HA 4.105 4.105 4.041 0.064 RESID 156 (K): CA 58.383 58.383 59.106 -0.723 RESID 156 (K): CB 32.791 32.791 32.588 0.203 RESID 156 (K): H 7.310 7.310 7.529 -0.219 RESID 157 (V): N 109.681 109.681 118.283 -8.602 RESID 157 (V): HA 4.841 4.841 3.917 0.924 RESID 157 (V): CA 60.325 60.325 65.012 -4.687 RESID 157 (V): CB 31.720 31.720 31.566 0.154 RESID 157 (V): H 7.770 7.770 8.247 -0.477 RESID 158 (G): N 107.458 107.458 101.042 6.416 RESID 158 (G): CA 44.331 44.331 45.553 -1.222 RESID 158 (G): H 7.670 7.670 7.494 0.176 RESID 159 (S): N 109.688 109.688 115.039 -5.351 RESID 159 (S): HA 4.825 4.825 4.656 0.169 RESID 159 (S): CA 57.999 57.999 57.659 0.340 RESID 159 (S): H 8.157 8.157 7.607 0.550 RESID 160 (S): N 117.254 117.254 113.561 3.693 RESID 160 (S): HA 4.307 4.307 4.806 -0.499 RESID 160 (S): CA 62.054 62.054 57.116 4.938 RESID 160 (S): CB 62.590 62.590 65.659 -3.069 RESID 160 (S): H 9.236 9.236 7.820 1.416 RESID 161 (S): N 112.921 112.921 117.176 -4.255 RESID 161 (S): HA 4.460 4.460 4.121 0.339 RESID 161 (S): CA 59.109 59.109 61.621 -2.512 RESID 161 (S): CB 64.508 64.508 62.847 1.661 RESID 161 (S): H 7.984 7.984 8.771 -0.787 RESID 162 (G): N 113.398 113.398 107.724 5.674 RESID 162 (G): CA 44.653 44.653 46.650 -1.997 RESID 162 (G): H 8.134 8.134 7.768 0.366 RESID 163 (R): N 119.560 119.560 123.221 -3.661 RESID 163 (R): HA 4.400 4.400 4.135 0.265 RESID 163 (R): CA 56.842 56.842 55.709 1.133 RESID 163 (R): H 7.347 7.347 8.277 -0.930 RESID 164 (T): N 115.715 115.715 115.648 0.067 RESID 164 (T): HA 5.132 5.132 4.665 0.467 RESID 164 (T): CA 59.491 59.491 61.052 -1.561 RESID 164 (T): CB 70.652 70.652 70.794 -0.143 RESID 164 (T): H 8.752 8.752 7.589 1.163 RESID 165 (A): N 125.138 125.138 122.888 2.250 RESID 165 (A): HA 4.240 4.240 4.960 -0.720 RESID 165 (A): CA 53.464 53.464 50.163 3.301 RESID 165 (A): CB 19.776 19.776 21.297 -1.520 RESID 165 (A): H 9.426 9.426 8.195 1.231 RESID 166 (K): N 112.607 112.607 123.814 -11.207 RESID 166 (K): HA 4.504 4.504 4.180 0.324 RESID 166 (K): CA 53.398 53.398 58.551 -5.153 RESID 166 (K): CB 38.560 38.560 32.724 5.836 RESID 166 (K): H 7.267 7.267 8.247 -0.980 RESID 167 (K): N 120.513 120.513 118.196 2.317 RESID 167 (K): HA 4.061 4.061 4.512 -0.451 RESID 167 (K): CA 57.855 57.855 54.715 3.139 RESID 167 (K): CB 32.998 32.998 34.370 -1.372 RESID 167 (K): H 8.713 8.713 7.808 0.905 RESID 168 (V): N 132.743 132.743 120.295 12.448 RESID 168 (V): HA 4.884 4.884 4.036 0.848 RESID 168 (V): CA 62.093 62.093 62.513 -0.420 RESID 168 (V): CB 33.166 33.166 32.619 0.547 RESID 168 (V): H 9.300 9.300 8.334 0.966 RESID 169 (V): N 127.043 127.043 118.308 8.735 RESID 169 (V): HA 4.527 4.527 4.824 -0.297 RESID 169 (V): CA 61.389 61.389 60.535 0.854 RESID 169 (V): CB 36.611 36.611 33.715 2.896 RESID 169 (V): H 8.498 8.498 8.150 0.348 RESID 170 (V): N 127.030 127.030 125.006 2.024 RESID 170 (V): HA 4.150 4.150 4.962 -0.812 RESID 170 (V): CA 61.342 61.342 60.533 0.809 RESID 170 (V): CB 29.876 29.876 36.568 -6.692 RESID 170 (V): H 8.654 8.654 8.085 0.569 RESID 171 (E): N 131.339 131.339 127.294 4.045 RESID 171 (E): HA 4.130 4.130 4.637 -0.507 RESID 171 (E): CA 57.890 57.890 55.345 2.545 RESID 171 (E): CB 29.594 29.594 31.105 -1.511 RESID 171 (E): H 8.799 8.799 8.604 0.195 RESID 172 (D): N 112.112 112.112 130.064 -17.952 RESID 172 (D): HA 4.869 4.869 4.585 0.284 RESID 172 (D): CA 52.927 52.927 56.791 -3.864 RESID 172 (D): CB 43.913 43.913 41.767 2.146 RESID 172 (D): H 8.134 8.134 8.685 -0.551 RESID 173 (C): N 115.570 115.570 113.180 2.390 RESID 173 (C): HA 4.709 4.709 4.638 0.071 RESID 173 (C): CA 55.263 55.263 58.995 -3.732 RESID 173 (C): CB 31.551 31.551 30.454 1.097 RESID 173 (C): H 8.819 8.819 7.575 1.244 RESID 174 (G): N 103.485 103.485 106.827 -3.342 RESID 174 (G): CA 45.524 45.524 41.025 4.499 RESID 174 (G): H 6.757 6.757 8.661 -1.904 RESID 175 (Q): N 121.005 121.005 118.169 2.836 RESID 175 (Q): HA 5.044 5.044 4.260 0.784 RESID 175 (Q): CA 54.865 54.865 55.669 -0.804 RESID 175 (Q): H 9.149 9.149 6.813 2.336 RESID 176 (L): N 127.098 127.098 121.614 5.484 RESID 176 (L): HA 4.579 4.579 4.707 -0.128 RESID 176 (L): CA 55.403 55.403 53.221 2.182 RESID 176 (L): CB 43.872 43.872 43.028 0.844 RESID 176 (L): H 9.093 9.093 8.270 0.823 RESID 177 (S): N 120.707 120.707 124.124 -3.417 RESID 177 (S): HA 4.270 4.270 4.435 -0.165 RESID 177 (S): CA 60.298 60.298 59.906 0.392 RESID 177 (S): CB 64.203 64.203 63.778 0.425 RESID 177 (S): H 8.238 8.238 8.761 -0.523 N HA C CA CB H RESID 3 (T): 5.147 ----- ----- 0.742 -0.364 1.001 RESID 7 (P): ----- -0.013 ----- 1.339 1.105 ----- RESID 8 (N): ----- ----- ----- -0.944 -1.041 ----- RESID 9 (P): ----- 0.386 ----- 1.032 1.128 ----- RESID 10 (R): ----- 1.231 ----- -1.431 2.685 ----- RESID 11 (V): -4.517 0.825 ----- -3.074 -0.031 0.432 RESID 12 (F): -6.888 0.816 ----- -0.366 0.642 0.697 RESID 13 (F): -7.204 -0.257 ----- -1.617 1.720 1.279 RESID 14 (D): 5.001 0.528 ----- 2.037 -2.028 -0.069 RESID 15 (M): -4.646 0.809 ----- -2.829 -2.705 -0.333 RESID 16 (S): -2.748 0.177 ----- -0.909 -1.731 1.728 RESID 17 (V): 0.819 0.179 ----- 0.640 -0.404 0.359 RESID 18 (G): 12.009 ----- ----- 5.181 ----- 1.946 RESID 19 (G): -10.288 ----- ----- -1.931 ----- 1.142 RESID 20 (Q): -1.072 ----- ----- -3.783 ----- -1.046 RESID 21 (P): ----- -0.533 ----- 4.131 -0.534 ----- RESID 22 (A): ----- 0.502 ----- -1.238 1.790 ----- RESID 23 (G): -8.488 ----- ----- -2.086 ----- -0.868 RESID 24 (R): 2.864 1.260 ----- -1.361 ----- 0.475 RESID 25 (I): 6.969 0.013 ----- 0.112 1.232 1.197 RESID 26 (V): 5.088 0.582 ----- -0.000 -0.523 0.533 RESID 27 (M): 0.057 0.036 ----- -0.219 2.420 1.447 RESID 28 (E): -2.280 -0.043 ----- -0.952 -1.553 0.077 RESID 29 (L): 0.965 0.268 ----- -1.956 -0.160 -0.104 RESID 30 (F): 1.670 0.460 ----- -3.616 -5.136 1.325 RESID 31 (A): 5.651 -0.536 ----- 3.267 -0.831 0.654 RESID 32 (D): -12.751 -0.298 ----- -1.273 -1.356 -0.272 RESID 33 (T): 2.493 0.200 ----- 0.110 2.547 -0.661 RESID 34 (T): -2.848 0.350 ----- -7.015 0.337 0.480 RESID 35 (P): ----- -0.929 ----- 6.383 -1.776 ----- RESID 36 (R): ----- -0.333 ----- 1.818 -1.090 ----- RESID 37 (T): 12.261 -0.116 ----- 2.436 1.275 1.465 RESID 38 (A): 1.685 0.121 ----- -0.637 -0.264 1.028 RESID 39 (E): -3.437 0.314 ----- -1.571 -0.523 -0.046 RESID 40 (N): -1.708 -0.359 ----- 0.263 1.713 -0.815 RESID 41 (F): -2.140 0.039 ----- 1.270 1.801 -0.445 RESID 42 (R): -0.621 -0.371 ----- 0.980 -0.039 1.430 RESID 43 (A): -5.195 0.296 ----- -1.167 -0.582 -0.190 RESID 44 (L): 1.874 -0.160 ----- -1.244 -0.574 -0.558 RESID 45 (C): 2.507 -0.569 ----- 2.005 0.875 0.409 RESID 46 (T): -4.325 0.390 ----- -1.705 1.774 -0.692 RESID 47 (G): 1.590 ----- ----- -3.395 ----- 0.127 RESID 48 (E): -3.436 0.211 ----- 1.552 ----- -0.558 RESID 49 (K): -0.581 0.385 ----- -3.954 -1.670 1.525 RESID 50 (G): 0.787 ----- ----- 0.311 ----- -0.859 RESID 51 (T): 7.156 0.229 ----- -0.014 ----- 1.099 RESID 52 (G): -1.812 ----- ----- -0.051 ----- 0.454 RESID 53 (R): 2.197 -0.237 ----- 3.082 ----- 2.474 RESID 54 (S): -5.172 0.119 ----- -1.001 0.812 0.470 RESID 55 (G): 3.290 ----- ----- -0.081 ----- -0.011 RESID 56 (K): -2.511 ----- ----- -3.199 ----- 0.183 RESID 57 (P): ----- -0.502 ----- 2.312 -1.097 ----- RESID 58 (L): ----- -0.550 ----- -2.486 -3.092 ----- RESID 59 (H): -1.520 0.857 ----- -4.155 4.678 -1.418 RESID 60 (Y): 1.559 -0.179 ----- 0.198 0.299 0.834 RESID 61 (K): 1.951 -0.760 ----- -0.262 -0.603 -2.986 RESID 62 (D): 6.039 -0.309 ----- 2.518 -1.610 1.417 RESID 63 (S): 2.691 0.485 ----- -1.460 4.278 -0.789 RESID 64 (S): 0.993 1.089 ----- -0.296 0.040 1.620 RESID 65 (F): 2.245 0.155 ----- -1.036 -3.894 -0.171 RESID 66 (H): -5.003 0.124 ----- 1.559 1.411 -1.558 RESID 67 (R): -2.027 1.045 ----- -4.508 2.188 -1.509 RESID 68 (V): 15.633 0.146 ----- 0.738 0.713 1.610 RESID 69 (I): 9.273 0.559 ----- -2.529 -0.153 0.649 RESID 70 (P): ----- -0.693 ----- 3.441 -2.644 ----- RESID 71 (G): ----- ----- ----- -0.240 ----- ----- RESID 72 (F): -4.459 0.946 ----- -1.913 ----- -0.506 RESID 73 (M): -12.062 0.724 ----- -3.787 0.830 -0.063 RESID 74 (C): 6.260 -0.000 ----- -2.209 0.594 0.626 RESID 75 (Q): 6.815 0.252 ----- -0.448 -1.031 0.478 RESID 76 (G): -4.914 ----- ----- 1.050 ----- -1.161 RESID 77 (G): -7.602 ----- ----- 3.933 ----- 1.661 RESID 78 (D): 6.148 -0.274 ----- -0.847 ----- 2.141 RESID 79 (F): -2.839 0.475 ----- -1.345 -1.086 -1.448 RESID 80 (T): -4.995 0.785 ----- -1.598 0.329 -0.620 RESID 81 (A): 10.554 0.931 ----- -0.996 2.115 2.100 RESID 82 (G): -3.202 ----- ----- 0.828 ----- 0.012 RESID 83 (N): -5.373 0.186 ----- -1.607 ----- -1.249 RESID 84 (G): 1.390 ----- ----- -0.014 ----- 1.496 RESID 85 (T): -1.145 0.458 ----- 0.219 ----- -0.172 RESID 86 (G): 6.454 ----- ----- -0.513 ----- 0.568 RESID 87 (G): 1.266 ----- ----- -0.835 ----- 0.991 RESID 88 (E): -1.379 0.608 ----- 0.020 ----- -0.997 RESID 89 (S): 1.108 0.459 ----- -0.325 4.172 0.105 RESID 90 (I): -13.245 -0.310 ----- 2.350 -1.831 0.023 RESID 91 (Y): 1.080 0.532 ----- -3.810 0.268 -0.678 RESID 92 (G): -0.762 ----- ----- -1.333 ----- -0.221 RESID 93 (A): 3.642 0.078 ----- 2.934 ----- 0.703 RESID 94 (K): -5.329 0.712 ----- -0.943 1.151 0.110 RESID 95 (F): -2.334 0.353 ----- -1.829 2.553 0.803 RESID 96 (A): 1.449 -0.728 ----- 3.469 -1.138 0.819 RESID 97 (D): -1.170 -0.342 ----- 0.757 0.106 0.184 RESID 98 (E): 8.748 -0.511 ----- 3.212 1.643 0.654 RESID 99 (N): -14.368 -0.861 ----- 0.193 -0.933 -1.731 RESID 100 (F): -6.983 1.430 ----- -2.660 -0.651 -0.195 RESID 101 (I): 3.346 -1.041 ----- 5.356 1.218 0.387 RESID 102 (K): -4.147 0.536 ----- -2.977 -0.345 0.210 RESID 103 (K): 0.011 0.341 ----- -1.660 1.210 0.323 RESID 104 (H): 2.190 -0.504 ----- 2.335 -6.586 2.164 RESID 105 (T): -8.051 -0.226 ----- -0.039 1.959 -1.583 RESID 106 (G): -2.649 ----- ----- 0.084 ----- -0.842 RESID 107 (P): ----- -0.780 ----- 1.397 ----- ----- RESID 108 (G): ----- ----- ----- 0.557 ----- ----- RESID 109 (I): 1.455 0.162 ----- -2.062 ----- -2.001 RESID 110 (L): 7.564 0.311 ----- 1.108 -0.660 0.303 RESID 111 (S): -3.296 0.845 ----- -2.149 2.828 0.379 RESID 112 (M): 2.848 0.076 ----- -0.277 -3.564 0.880 RESID 113 (A): -1.011 -0.332 ----- -0.644 -1.062 -0.396 RESID 114 (N): -8.663 -0.456 ----- 0.518 0.994 -0.349 RESID 115 (A): -1.553 0.352 ----- -1.177 -2.517 0.386 RESID 116 (G): -3.266 ----- ----- -3.171 ----- -0.470 RESID 117 (P): ----- -0.493 ----- 2.907 ----- ----- RESID 118 (N): ----- -0.814 ----- 2.326 -2.073 ----- RESID 119 (T): -0.893 0.487 ----- -3.467 1.591 1.083 RESID 120 (N): 2.367 -0.481 ----- 4.070 -1.590 -0.614 RESID 121 (G): -3.250 ----- ----- 1.450 ----- 1.060 RESID 122 (S): 3.449 0.185 ----- -0.330 ----- 0.360 RESID 123 (Q): 2.448 1.180 ----- -0.129 3.148 -0.314 RESID 124 (F): -0.710 1.071 ----- -2.992 3.574 -0.226 RESID 125 (F): -1.168 0.512 ----- -1.267 0.026 2.115 RESID 126 (I): 2.138 -0.343 ----- 1.458 -1.619 1.200 RESID 127 (C): 8.245 -0.124 ----- 3.114 -2.665 0.365 RESID 128 (T): -6.524 -0.457 ----- 0.069 -3.874 0.200 RESID 129 (A): -5.643 -0.038 ----- -0.578 3.625 -1.181 RESID 130 (K): -0.694 -0.719 ----- 2.267 -1.812 1.204 RESID 131 (T): 3.006 -0.833 ----- -5.514 -0.661 -1.148 RESID 132 (E): 5.344 0.074 ----- 4.728 -2.217 1.123 RESID 133 (W): -5.234 -1.097 ----- 0.818 -3.082 -0.380 RESID 134 (L): -2.093 0.136 ----- -1.922 -1.842 -0.971 RESID 135 (D): 2.424 0.618 ----- 0.777 -0.745 1.146 RESID 136 (G): 3.737 ----- ----- -1.157 ----- 1.794 RESID 137 (K): -4.002 -0.107 ----- 0.398 ----- -0.309 RESID 138 (H): -2.462 ----- ----- -0.806 1.806 -0.566 RESID 139 (V): 5.190 -1.149 ----- 2.727 -3.397 0.548 RESID 140 (V): 16.777 -0.180 ----- 2.180 -2.622 1.478 RESID 141 (F): -1.160 0.110 ----- -1.426 1.328 -0.438 RESID 142 (G): 1.248 ----- ----- 2.684 ----- -0.676 RESID 143 (Q): -2.646 0.345 ----- -2.320 ----- 1.395 RESID 144 (V): 6.198 -0.570 ----- 3.144 -4.354 1.202 RESID 145 (V): -0.628 0.505 ----- -1.133 0.256 0.615 RESID 146 (E): -1.440 0.003 ----- -0.029 2.420 -0.521 RESID 147 (G): 1.617 ----- ----- 2.216 ----- 1.227 RESID 148 (M): 2.476 0.368 ----- 0.300 ----- 0.136 RESID 149 (D): -3.447 0.051 ----- -0.697 -1.175 1.008 RESID 150 (V): 6.926 -0.238 ----- 0.180 0.111 -0.538 RESID 151 (V): -0.285 -0.604 ----- 2.783 -1.283 0.203 RESID 152 (K): -3.612 0.329 ----- -1.574 -1.079 -0.414 RESID 153 (A): 3.054 -0.180 ----- 0.756 -0.853 0.172 RESID 154 (I): -1.026 -0.492 ----- 1.159 0.930 0.662 RESID 155 (E): 2.115 -0.237 ----- -0.447 1.444 0.534 RESID 156 (K): -6.259 0.064 ----- -0.723 0.203 -0.219 RESID 157 (V): -8.602 0.924 ----- -4.687 0.154 -0.477 RESID 158 (G): 6.416 ----- ----- -1.222 ----- 0.176 RESID 159 (S): -5.351 0.169 ----- 0.340 ----- 0.550 RESID 160 (S): 3.693 -0.499 ----- 4.938 -3.069 1.416 RESID 161 (S): -4.255 0.339 ----- -2.512 1.661 -0.787 RESID 162 (G): 5.674 ----- ----- -1.997 ----- 0.366 RESID 163 (R): -3.661 0.265 ----- 1.133 ----- -0.930 RESID 164 (T): 0.067 0.467 ----- -1.561 -0.143 1.163 RESID 165 (A): 2.250 -0.720 ----- 3.301 -1.520 1.231 RESID 166 (K): -11.207 0.324 ----- -5.153 5.836 -0.980 RESID 167 (K): 2.317 -0.451 ----- 3.139 -1.372 0.905 RESID 168 (V): 12.448 0.848 ----- -0.420 0.547 0.966 RESID 169 (V): 8.735 -0.297 ----- 0.854 2.896 0.348 RESID 170 (V): 2.024 -0.812 ----- 0.809 -6.692 0.569 RESID 171 (E): 4.045 -0.507 ----- 2.545 -1.511 0.195 RESID 172 (D): -17.952 0.284 ----- -3.864 2.146 -0.551 RESID 173 (C): 2.390 0.071 ----- -3.732 1.097 1.244 RESID 174 (G): -3.342 ----- ----- 4.499 ----- -1.904 RESID 175 (Q): 2.836 0.784 ----- -0.804 ----- 2.336 RESID 176 (L): 5.484 -0.128 ----- 2.182 0.844 0.823 RESID 177 (S): -3.417 -0.165 ----- 0.392 0.425 -0.523 DATA CS_STAT_INFO N RMS: 5.539 ppm Count: 157 Average Difference: 0.034 +/- 5.556 ppm DATA CS_STAT_INFO HA RMS: 0.597 ppm Count: 191 Average Difference: -0.039 +/- 0.597 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: 2.311 ppm Count: 173 Average Difference: 0.115 +/- 2.315 ppm DATA CS_STAT_INFO CB RMS: 2.118 ppm Count: 126 Average Difference: 0.116 +/- 2.123 ppm DATA CS_STAT_INFO HN RMS: 1.007 ppm Count: 157 Average Difference: -0.242 +/- 0.981 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (F): N 122.249 122.249 120.430 1.819 RESID 2 (F): HA 4.730 4.730 4.468 0.262 RESID 2 (F): CA 57.735 57.735 59.038 -1.303 RESID 2 (F): CB 39.793 39.793 39.343 0.450 RESID 2 (F): H 8.379 8.379 8.356 0.023 RESID 3 (T): N 117.496 117.496 117.940 -0.444 RESID 3 (T): CA 61.631 61.631 61.164 0.467 RESID 3 (T): CB 69.982 69.982 70.205 -0.223 RESID 3 (T): H 8.086 8.086 7.644 0.442 RESID 7 (P): HA 4.425 4.425 4.759 -0.334 RESID 7 (P): CA 62.500 62.500 61.400 1.100 RESID 7 (P): CB 32.050 32.050 33.901 -1.851 RESID 8 (N): CA 51.400 51.400 52.804 -1.404 RESID 8 (N): CB 38.100 38.100 38.876 -0.776 RESID 9 (P): HA 4.750 4.750 4.358 0.392 RESID 9 (P): CA 63.016 63.016 63.133 -0.117 RESID 9 (P): CB 33.320 33.320 30.367 2.953 RESID 10 (R): HA 5.639 5.639 4.320 1.319 RESID 10 (R): CA 54.672 54.672 55.391 -0.719 RESID 10 (R): CB 33.705 33.705 29.717 3.988 RESID 11 (V): N 115.123 115.123 122.239 -7.116 RESID 11 (V): HA 5.320 5.320 3.959 1.361 RESID 11 (V): CA 58.338 58.338 63.004 -4.666 RESID 11 (V): CB 35.714 35.714 32.293 3.421 RESID 11 (V): H 9.151 9.151 7.906 1.245 RESID 12 (F): N 116.080 116.080 121.567 -5.487 RESID 12 (F): HA 6.130 6.130 4.915 1.215 RESID 12 (F): CA 55.550 55.550 55.589 -0.039 RESID 12 (F): CB 44.022 44.022 42.640 1.382 RESID 12 (F): H 8.662 8.662 7.861 0.801 RESID 13 (F): N 116.177 116.177 122.716 -6.539 RESID 13 (F): HA 5.342 5.342 5.446 -0.104 RESID 13 (F): CA 53.220 53.220 55.424 -2.204 RESID 13 (F): CB 43.845 43.845 41.941 1.903 RESID 13 (F): H 8.961 8.961 7.656 1.305 RESID 14 (D): N 124.431 124.431 118.653 5.778 RESID 14 (D): HA 5.481 5.481 4.987 0.494 RESID 14 (D): CA 54.813 54.813 52.639 2.174 RESID 14 (D): CB 41.831 41.831 44.414 -2.583 RESID 14 (D): H 9.212 9.212 8.510 0.702 RESID 15 (M): N 118.594 118.594 122.194 -3.600 RESID 15 (M): HA 5.726 5.726 4.874 0.852 RESID 15 (M): CA 52.013 52.013 54.924 -2.911 RESID 15 (M): CB 31.692 31.692 33.904 -2.212 RESID 15 (M): H 8.683 8.683 8.771 -0.088 RESID 16 (S): N 118.039 118.039 121.437 -3.398 RESID 16 (S): HA 5.123 5.123 4.757 0.366 RESID 16 (S): CA 56.684 56.684 58.175 -1.491 RESID 16 (S): CB 65.897 65.897 66.371 -0.474 RESID 16 (S): H 9.728 9.728 8.091 1.637 RESID 17 (V): N 120.337 120.337 119.758 0.579 RESID 17 (V): HA 4.718 4.718 4.633 0.085 RESID 17 (V): CA 61.450 61.450 60.995 0.455 RESID 17 (V): CB 34.587 34.587 35.297 -0.710 RESID 17 (V): H 8.633 8.633 8.212 0.421 RESID 18 (G): N 118.094 118.094 108.901 9.193 RESID 18 (G): CA 47.383 47.383 42.298 5.085 RESID 18 (G): H 9.764 9.764 7.903 1.861 RESID 19 (G): N 105.454 105.454 118.352 -12.898 RESID 19 (G): CA 44.888 44.888 46.462 -1.574 RESID 19 (G): H 9.266 9.266 9.185 0.081 RESID 20 (Q): N 118.974 118.974 122.162 -3.188 RESID 20 (Q): CA 52.016 52.016 55.808 -3.792 RESID 20 (Q): H 7.397 7.397 8.408 -1.011 RESID 21 (P): HA 4.271 4.271 4.826 -0.555 RESID 21 (P): CA 64.150 64.150 59.622 4.528 RESID 21 (P): CB 32.087 32.087 32.037 0.050 RESID 22 (A): HA 4.678 4.678 4.055 0.623 RESID 22 (A): CA 51.291 51.291 52.881 -1.590 RESID 22 (A): CB 21.050 21.050 19.347 1.703 RESID 23 (G): N 105.987 105.987 113.332 -7.345 RESID 23 (G): CA 44.068 44.068 45.717 -1.649 RESID 23 (G): H 7.679 7.679 8.486 -0.807 RESID 24 (R): N 119.803 119.803 117.622 2.181 RESID 24 (R): HA 5.618 5.618 4.410 1.208 RESID 24 (R): CA 54.707 54.707 56.377 -1.670 RESID 24 (R): H 8.166 8.166 7.582 0.584 RESID 25 (I): N 125.907 125.907 118.915 6.992 RESID 25 (I): HA 4.610 4.610 4.593 0.017 RESID 25 (I): CA 60.707 60.707 60.574 0.133 RESID 25 (I): CB 41.638 41.638 40.711 0.927 RESID 25 (I): H 9.465 9.465 8.246 1.218 RESID 26 (V): N 126.667 126.667 123.934 2.733 RESID 26 (V): HA 4.972 4.972 4.368 0.604 RESID 26 (V): CA 61.542 61.542 61.530 0.012 RESID 26 (V): CB 33.449 33.449 34.260 -0.810 RESID 26 (V): H 8.912 8.912 8.119 0.793 RESID 27 (M): N 127.395 127.395 126.889 0.506 RESID 27 (M): HA 4.899 4.899 4.773 0.126 RESID 27 (M): CA 54.199 54.199 54.743 -0.544 RESID 27 (M): CB 36.901 36.901 34.336 2.566 RESID 27 (M): H 9.502 9.502 8.117 1.385 RESID 28 (E): N 123.887 123.887 126.075 -2.188 RESID 28 (E): HA 4.917 4.917 4.896 0.021 RESID 28 (E): CA 54.395 54.395 55.453 -1.058 RESID 28 (E): CB 32.923 32.923 33.847 -0.924 RESID 28 (E): H 8.896 8.896 9.117 -0.221 RESID 29 (L): N 122.571 122.571 122.885 -0.314 RESID 29 (L): HA 4.752 4.752 4.532 0.220 RESID 29 (L): CA 51.900 51.900 52.959 -1.059 RESID 29 (L): CB 43.834 43.834 44.256 -0.422 RESID 29 (L): H 8.281 8.281 8.623 -0.342 RESID 30 (F): N 124.012 124.012 124.237 -0.225 RESID 30 (F): HA 5.112 5.112 4.574 0.538 RESID 30 (F): CA 52.997 52.997 56.767 -3.770 RESID 30 (F): CB 35.052 35.052 40.737 -5.685 RESID 30 (F): H 9.124 9.124 8.626 0.498 RESID 31 (A): N 131.163 131.163 124.174 6.989 RESID 31 (A): HA 3.890 3.890 4.579 -0.689 RESID 31 (A): CA 54.679 54.679 50.991 3.688 RESID 31 (A): CB 18.692 18.692 19.017 -0.325 RESID 31 (A): H 8.549 8.549 7.872 0.677 RESID 32 (D): N 113.866 113.866 127.541 -13.675 RESID 32 (D): HA 4.270 4.270 4.652 -0.382 RESID 32 (D): CA 55.214 55.214 56.218 -1.004 RESID 32 (D): CB 39.528 39.528 40.897 -1.369 RESID 32 (D): H 8.624 8.624 9.040 -0.416 RESID 33 (T): N 114.350 114.350 113.348 1.002 RESID 33 (T): HA 4.410 4.410 4.192 0.218 RESID 33 (T): CA 64.778 64.778 64.542 0.236 RESID 33 (T): CB 70.914 70.914 68.474 2.440 RESID 33 (T): H 7.713 7.713 8.748 -1.035 RESID 34 (T): N 111.150 111.150 111.817 -0.667 RESID 34 (T): HA 4.550 4.550 4.270 0.280 RESID 34 (T): CA 57.488 57.488 64.581 -7.093 RESID 34 (T): CB 69.615 69.615 69.500 0.115 RESID 34 (T): H 8.672 8.672 8.416 0.256 RESID 35 (P): HA 4.490 4.490 4.881 -0.391 RESID 35 (P): CA 66.051 66.051 60.069 5.981 RESID 35 (P): CB 31.400 31.400 32.875 -1.475 RESID 36 (R): HA 4.048 4.048 4.345 -0.297 RESID 36 (R): CA 60.075 60.075 57.827 2.248 RESID 36 (R): CB 29.640 29.640 30.753 -1.113 RESID 37 (T): N 123.190 123.190 112.799 10.391 RESID 37 (T): HA 4.051 4.051 4.059 -0.008 RESID 37 (T): CA 67.405 67.405 65.578 1.827 RESID 37 (T): CB 68.938 68.938 67.958 0.980 RESID 37 (T): H 10.152 10.152 8.533 1.619 RESID 38 (A): N 125.206 125.206 121.038 4.168 RESID 38 (A): HA 4.140 4.140 3.374 0.766 RESID 38 (A): CA 55.748 55.748 55.939 -0.191 RESID 38 (A): CB 18.579 18.579 18.014 0.565 RESID 38 (A): H 9.031 9.031 7.818 1.213 RESID 39 (E): N 117.656 117.656 120.428 -2.772 RESID 39 (E): HA 4.528 4.528 4.229 0.299 RESID 39 (E): CA 58.126 58.126 59.344 -1.218 RESID 39 (E): CB 28.429 28.429 28.764 -0.334 RESID 39 (E): H 8.031 8.031 7.754 0.277 RESID 40 (N): N 115.188 115.188 117.646 -2.458 RESID 40 (N): HA 4.006 4.006 4.302 -0.296 RESID 40 (N): CA 56.750 56.750 56.060 0.690 RESID 40 (N): CB 40.005 40.005 38.308 1.697 RESID 40 (N): H 7.122 7.122 7.862 -0.740 RESID 41 (F): N 117.401 117.401 119.548 -2.147 RESID 41 (F): HA 4.080 4.080 3.996 0.084 RESID 41 (F): CA 61.836 61.836 61.026 0.810 RESID 41 (F): CB 40.068 40.068 38.511 1.556 RESID 41 (F): H 6.997 6.997 7.458 -0.461 RESID 42 (R): N 118.815 118.815 118.991 -0.176 RESID 42 (R): HA 3.663 3.663 3.866 -0.203 RESID 42 (R): CA 60.544 60.544 59.594 0.950 RESID 42 (R): CB 30.322 30.322 30.234 0.088 RESID 42 (R): H 8.964 8.964 7.268 1.696 RESID 43 (A): N 118.326 118.326 123.066 -4.740 RESID 43 (A): HA 4.130 4.130 3.812 0.318 RESID 43 (A): CA 54.383 54.383 55.525 -1.141 RESID 43 (A): CB 18.368 18.368 18.918 -0.550 RESID 43 (A): H 8.557 8.557 8.589 -0.032 RESID 44 (L): N 122.443 122.443 121.046 1.397 RESID 44 (L): HA 3.850 3.850 4.169 -0.319 RESID 44 (L): CA 56.788 56.788 57.688 -0.900 RESID 44 (L): CB 41.023 41.023 41.538 -0.515 RESID 44 (L): H 7.919 7.919 8.476 -0.557 RESID 45 (C): N 119.003 119.003 116.779 2.224 RESID 45 (C): HA 3.531 3.531 4.039 -0.508 RESID 45 (C): CA 63.917 63.917 62.028 1.889 RESID 45 (C): CB 27.008 27.008 26.216 0.792 RESID 45 (C): H 7.877 7.877 7.406 0.471 RESID 46 (T): N 107.776 107.776 111.092 -3.316 RESID 46 (T): HA 4.423 4.423 4.047 0.376 RESID 46 (T): CA 62.810 62.810 65.412 -2.602 RESID 46 (T): CB 69.512 69.512 68.834 0.678 RESID 46 (T): H 7.810 7.810 8.075 -0.265 RESID 47 (G): N 110.328 110.328 106.442 3.886 RESID 47 (G): CA 44.979 44.979 46.807 -1.828 RESID 47 (G): H 8.021 8.021 8.029 -0.008 RESID 48 (E): N 116.816 116.816 122.399 -5.583 RESID 48 (E): HA 4.129 4.129 3.866 0.263 RESID 48 (E): CA 58.071 58.071 56.943 1.128 RESID 48 (E): H 7.919 7.919 8.549 -0.630 RESID 49 (K): N 119.454 119.454 118.988 0.466 RESID 49 (K): HA 4.296 4.296 3.908 0.388 RESID 49 (K): CA 54.513 54.513 58.453 -3.941 RESID 49 (K): CB 30.539 30.539 32.310 -1.771 RESID 49 (K): H 9.267 9.267 7.755 1.512 RESID 50 (G): N 106.177 106.177 105.180 0.997 RESID 50 (G): CA 45.984 45.984 45.339 0.645 RESID 50 (G): H 7.395 7.395 8.368 -0.973 RESID 51 (T): N 120.885 120.885 112.159 8.726 RESID 51 (T): HA 4.137 4.137 4.134 0.003 RESID 51 (T): CA 62.895 62.895 61.275 1.620 RESID 51 (T): H 8.619 8.619 7.185 1.434 RESID 52 (G): N 112.534 112.534 110.876 1.658 RESID 52 (G): CA 44.276 44.276 46.663 -2.387 RESID 52 (G): H 8.441 8.441 8.283 0.158 RESID 53 (R): N 125.747 125.747 123.006 2.741 RESID 53 (R): HA 4.086 4.086 4.184 -0.098 RESID 53 (R): CA 58.689 58.689 55.560 3.129 RESID 53 (R): H 10.615 10.615 8.134 2.481 RESID 54 (S): N 113.827 113.827 119.270 -5.443 RESID 54 (S): HA 4.273 4.273 4.228 0.045 RESID 54 (S): CA 59.476 59.476 60.244 -0.768 RESID 54 (S): CB 64.099 64.099 62.700 1.399 RESID 54 (S): H 9.261 9.261 8.755 0.506 RESID 55 (G): N 108.891 108.891 105.560 3.331 RESID 55 (G): CA 45.106 45.106 45.735 -0.629 RESID 55 (G): H 7.867 7.867 7.853 0.014 RESID 56 (K): N 119.787 119.787 122.248 -2.461 RESID 56 (K): CA 52.579 52.579 55.965 -3.386 RESID 56 (K): H 7.702 7.702 7.583 0.119 RESID 57 (P): HA 4.170 4.170 4.708 -0.538 RESID 57 (P): CA 63.485 63.485 60.727 2.758 RESID 57 (P): CB 32.245 32.245 33.790 -1.545 RESID 58 (L): HA 3.663 3.663 4.206 -0.543 RESID 58 (L): CA 52.558 52.558 54.823 -2.265 RESID 58 (L): CB 39.107 39.107 42.333 -3.226 RESID 59 (H): N 122.575 122.575 125.400 -2.825 RESID 59 (H): HA 5.292 5.292 4.403 0.889 RESID 59 (H): CA 51.334 51.334 55.050 -3.716 RESID 59 (H): CB 35.571 35.571 28.510 7.061 RESID 59 (H): H 6.567 6.567 8.418 -1.851 RESID 60 (Y): N 120.655 120.655 119.957 0.698 RESID 60 (Y): HA 4.525 4.525 5.010 -0.485 RESID 60 (Y): CA 57.055 57.055 56.658 0.397 RESID 60 (Y): CB 38.500 38.500 42.032 -3.532 RESID 60 (Y): H 8.266 8.266 7.196 1.070 RESID 61 (K): N 125.243 125.243 121.349 3.894 RESID 61 (K): HA 3.215 3.215 4.357 -1.142 RESID 61 (K): CA 58.914 58.914 55.358 3.556 RESID 61 (K): CB 32.175 32.175 33.078 -0.903 RESID 61 (K): H 5.785 5.785 9.021 -3.236 RESID 62 (D): N 122.680 122.680 118.913 3.767 RESID 62 (D): HA 4.164 4.164 4.646 -0.482 RESID 62 (D): CA 57.302 57.302 54.473 2.829 RESID 62 (D): CB 39.495 39.495 41.362 -1.867 RESID 62 (D): H 9.353 9.353 7.975 1.378 RESID 63 (S): N 114.639 114.639 112.256 2.383 RESID 63 (S): HA 4.709 4.709 4.286 0.423 RESID 63 (S): CA 58.581 58.581 59.831 -1.250 RESID 63 (S): CB 65.438 65.438 61.559 3.879 RESID 63 (S): H 8.066 8.066 8.487 -0.421 RESID 64 (S): N 112.740 112.740 111.981 0.759 RESID 64 (S): HA 5.841 5.841 4.613 1.228 RESID 64 (S): CA 57.088 57.088 58.073 -0.985 RESID 64 (S): CB 67.033 67.033 65.876 1.157 RESID 64 (S): H 9.180 9.180 8.066 1.114 RESID 65 (F): N 124.057 124.057 121.418 2.639 RESID 65 (F): HA 5.331 5.331 5.160 0.171 RESID 65 (F): CA 55.961 55.961 57.112 -1.151 RESID 65 (F): CB 36.541 36.541 40.846 -4.305 RESID 65 (F): H 8.393 8.393 8.380 0.013 RESID 66 (H): N 119.715 119.715 122.956 -3.241 RESID 66 (H): HA 4.673 4.673 4.486 0.187 RESID 66 (H): CA 57.298 57.298 56.383 0.915 RESID 66 (H): CB 31.650 31.650 30.024 1.626 RESID 66 (H): H 7.568 7.568 8.988 -1.420 RESID 67 (R): N 122.563 122.563 126.668 -4.105 RESID 67 (R): HA 5.053 5.053 4.092 0.961 RESID 67 (R): CA 54.809 54.809 58.637 -3.828 RESID 67 (R): CB 33.617 33.617 31.535 2.082 RESID 67 (R): H 6.920 6.920 8.460 -1.540 RESID 68 (V): N 127.173 127.173 111.566 15.607 RESID 68 (V): HA 4.456 4.456 4.574 -0.118 RESID 68 (V): CA 62.063 62.063 60.709 1.353 RESID 68 (V): CB 35.492 35.492 35.175 0.317 RESID 68 (V): H 9.270 9.270 7.514 1.756 RESID 69 (I): N 127.524 127.524 115.808 11.716 RESID 69 (I): HA 5.150 5.150 4.738 0.412 RESID 69 (I): CA 57.698 57.698 59.416 -1.718 RESID 69 (I): CB 40.369 40.369 41.224 -0.855 RESID 69 (I): H 8.759 8.759 8.210 0.549 RESID 70 (P): HA 4.325 4.325 5.016 -0.691 RESID 70 (P): CA 63.240 63.240 60.140 3.100 RESID 70 (P): CB 32.028 32.028 35.590 -3.562 RESID 71 (G): CA 45.166 45.166 44.673 0.493 RESID 72 (F): N 119.119 119.119 124.358 -5.239 RESID 72 (F): HA 5.124 5.124 4.020 1.104 RESID 72 (F): CA 56.747 56.747 58.786 -2.039 RESID 72 (F): H 8.122 8.122 8.693 -0.571 RESID 73 (M): N 111.346 111.346 122.568 -11.222 RESID 73 (M): HA 5.215 5.215 4.415 0.800 RESID 73 (M): CA 54.949 54.949 58.372 -3.423 RESID 73 (M): CB 34.572 34.572 33.486 1.086 RESID 73 (M): H 8.034 8.034 8.054 -0.020 RESID 74 (C): N 115.076 115.076 109.855 5.221 RESID 74 (C): HA 4.834 4.834 4.806 0.028 RESID 74 (C): CA 57.075 57.075 58.913 -1.838 RESID 74 (C): CB 30.417 30.417 30.393 0.024 RESID 74 (C): H 8.451 8.451 7.597 0.854 RESID 75 (Q): N 125.950 125.950 117.925 8.025 RESID 75 (Q): HA 5.154 5.154 4.985 0.169 RESID 75 (Q): CA 54.166 54.166 54.094 0.072 RESID 75 (Q): CB 30.580 30.580 32.553 -1.973 RESID 75 (Q): H 9.347 9.347 8.747 0.600 RESID 76 (G): N 109.779 109.779 113.577 -3.798 RESID 76 (G): CA 44.815 44.815 43.723 1.092 RESID 76 (G): H 7.139 7.139 8.242 -1.103 RESID 77 (G): N 105.815 105.815 113.249 -7.434 RESID 77 (G): CA 46.916 46.916 43.514 3.402 RESID 77 (G): H 9.445 9.445 7.811 1.634 RESID 78 (D): N 123.976 123.976 117.462 6.514 RESID 78 (D): HA 4.418 4.418 4.650 -0.232 RESID 78 (D): CA 51.877 51.877 52.750 -0.873 RESID 78 (D): H 10.073 10.073 8.082 1.991 RESID 79 (F): N 116.515 116.515 118.642 -2.127 RESID 79 (F): HA 4.982 4.982 4.497 0.485 RESID 79 (F): CA 56.110 56.110 57.599 -1.489 RESID 79 (F): CB 39.314 39.314 40.260 -0.946 RESID 79 (F): H 6.746 6.746 8.035 -1.289 RESID 80 (T): N 110.199 110.199 114.591 -4.392 RESID 80 (T): HA 4.682 4.682 4.016 0.666 RESID 80 (T): CA 62.309 62.309 64.075 -1.766 RESID 80 (T): CB 68.403 68.403 68.142 0.261 RESID 80 (T): H 7.609 7.609 8.127 -0.518 RESID 81 (A): N 126.287 126.287 117.418 8.869 RESID 81 (A): HA 4.510 4.510 3.779 0.731 RESID 81 (A): CA 52.280 52.280 53.066 -0.786 RESID 81 (A): CB 20.818 20.818 18.830 1.988 RESID 81 (A): H 8.807 8.807 6.883 1.924 RESID 82 (G): N 104.706 104.706 107.416 -2.710 RESID 82 (G): CA 46.484 46.484 45.731 0.753 RESID 82 (G): H 7.315 7.315 7.269 0.046 RESID 83 (N): N 112.987 112.987 118.044 -5.057 RESID 83 (N): HA 4.631 4.631 4.336 0.295 RESID 83 (N): CA 51.894 51.894 53.514 -1.621 RESID 83 (N): H 7.339 7.339 8.519 -1.180 RESID 84 (G): N 110.814 110.814 109.399 1.415 RESID 84 (G): CA 45.120 45.120 45.015 0.105 RESID 84 (G): H 9.683 9.683 8.226 1.457 RESID 85 (T): N 112.311 112.311 113.582 -1.271 RESID 85 (T): HA 4.428 4.428 3.972 0.456 RESID 85 (T): CA 62.541 62.541 62.290 0.251 RESID 85 (T): H 7.957 7.957 8.024 -0.067 RESID 86 (G): N 113.502 113.502 107.099 6.403 RESID 86 (G): CA 45.267 45.267 46.224 -0.957 RESID 86 (G): H 8.749 8.749 8.113 0.636 RESID 87 (G): N 109.717 109.717 109.764 -0.047 RESID 87 (G): CA 43.341 43.341 44.093 -0.752 RESID 87 (G): H 8.495 8.495 7.444 1.051 RESID 88 (E): N 118.617 118.617 119.944 -1.327 RESID 88 (E): HA 4.471 4.471 3.921 0.550 RESID 88 (E): CA 56.495 56.495 56.435 0.060 RESID 88 (E): H 6.963 6.963 7.965 -1.002 RESID 89 (S): N 116.042 116.042 114.840 1.202 RESID 89 (S): HA 5.055 5.055 4.336 0.719 RESID 89 (S): CA 57.181 57.181 58.919 -1.738 RESID 89 (S): CB 68.648 68.648 63.933 4.715 RESID 89 (S): H 8.136 8.136 8.080 0.056 RESID 90 (I): N 112.122 112.122 122.232 -10.110 RESID 90 (I): HA 3.947 3.947 4.444 -0.497 RESID 90 (I): CA 63.782 63.782 59.886 3.896 RESID 90 (I): CB 37.210 37.210 40.753 -3.543 RESID 90 (I): H 8.592 8.592 8.171 0.421 RESID 91 (Y): N 120.066 120.066 117.995 2.071 RESID 91 (Y): HA 4.663 4.663 4.265 0.398 RESID 91 (Y): CA 56.435 56.435 60.364 -3.929 RESID 91 (Y): CB 38.638 38.638 38.399 0.239 RESID 91 (Y): H 7.864 7.864 8.627 -0.763 RESID 92 (G): N 107.306 107.306 108.299 -0.993 RESID 92 (G): CA 44.446 44.446 45.243 -0.797 RESID 92 (G): H 7.268 7.268 8.231 -0.963 RESID 93 (A): N 124.504 124.504 119.387 5.117 RESID 93 (A): HA 4.243 4.243 3.890 0.353 RESID 93 (A): CA 54.687 54.687 51.953 2.734 RESID 93 (A): H 8.544 8.544 7.739 0.805 RESID 94 (K): N 113.707 113.707 118.183 -4.476 RESID 94 (K): HA 5.350 5.350 4.469 0.881 RESID 94 (K): CA 54.787 54.787 55.508 -0.721 RESID 94 (K): CB 35.549 35.549 34.841 0.708 RESID 94 (K): H 7.951 7.951 7.827 0.124 RESID 95 (F): N 116.805 116.805 119.295 -2.490 RESID 95 (F): HA 5.069 5.069 4.463 0.606 RESID 95 (F): CA 55.568 55.568 57.076 -1.508 RESID 95 (F): CB 42.117 42.117 39.597 2.520 RESID 95 (F): H 9.117 9.117 8.217 0.900 RESID 96 (A): N 122.182 122.182 121.944 0.238 RESID 96 (A): HA 3.810 3.810 4.376 -0.566 RESID 96 (A): CA 52.337 52.337 51.084 1.253 RESID 96 (A): CB 19.438 19.438 20.801 -1.363 RESID 96 (A): H 8.426 8.426 8.246 0.180 RESID 97 (D): N 119.569 119.569 125.391 -5.822 RESID 97 (D): HA 4.243 4.243 4.684 -0.441 RESID 97 (D): CA 54.666 54.666 53.599 1.067 RESID 97 (D): CB 41.020 41.020 41.264 -0.244 RESID 97 (D): H 8.863 8.863 8.725 0.138 RESID 98 (E): N 131.204 131.204 123.511 7.693 RESID 98 (E): HA 3.821 3.821 4.495 -0.674 RESID 98 (E): CA 60.439 60.439 57.047 3.392 RESID 98 (E): CB 31.955 31.955 30.706 1.249 RESID 98 (E): H 9.329 9.329 8.398 0.931 RESID 99 (N): N 106.625 106.625 119.776 -13.151 RESID 99 (N): HA 4.153 4.153 4.689 -0.536 RESID 99 (N): CA 52.911 52.911 53.409 -0.498 RESID 99 (N): CB 39.458 39.458 39.722 -0.265 RESID 99 (N): H 7.025 7.025 8.801 -1.776 RESID 100 (F): N 113.258 113.258 120.672 -7.414 RESID 100 (F): HA 5.970 5.970 4.687 1.283 RESID 100 (F): CA 55.865 55.865 58.213 -2.348 RESID 100 (F): CB 38.809 38.809 39.481 -0.672 RESID 100 (F): H 8.390 8.390 8.224 0.166 RESID 101 (I): N 120.720 120.720 124.501 -3.781 RESID 101 (I): HA 3.570 3.570 4.486 -0.916 RESID 101 (I): CA 65.420 65.420 60.823 4.597 RESID 101 (I): CB 38.582 38.582 38.947 -0.365 RESID 101 (I): H 8.165 8.165 8.512 -0.347 RESID 102 (K): N 116.404 116.404 119.703 -3.299 RESID 102 (K): HA 4.400 4.400 3.976 0.424 RESID 102 (K): CA 54.831 54.831 57.602 -2.771 RESID 102 (K): CB 32.079 32.079 32.343 -0.264 RESID 102 (K): H 8.371 8.371 7.767 0.604 RESID 103 (K): N 119.481 119.481 118.921 0.560 RESID 103 (K): HA 4.636 4.636 4.128 0.508 RESID 103 (K): CA 54.353 54.353 55.825 -1.472 RESID 103 (K): CB 34.482 34.482 32.980 1.502 RESID 103 (K): H 8.164 8.164 7.599 0.565 RESID 104 (H): N 122.337 122.337 120.542 1.795 RESID 104 (H): HA 4.380 4.380 4.470 -0.090 RESID 104 (H): CA 56.919 56.919 54.221 2.698 RESID 104 (H): CB 25.959 25.959 32.773 -6.814 RESID 104 (H): H 10.659 10.659 8.390 2.269 RESID 105 (T): N 110.537 110.537 119.165 -8.628 RESID 105 (T): HA 4.011 4.011 4.282 -0.271 RESID 105 (T): CA 63.274 63.274 61.947 1.327 RESID 105 (T): CB 69.557 69.557 67.132 2.425 RESID 105 (T): H 7.365 7.365 9.100 -1.735 RESID 106 (G): N 107.453 107.453 109.568 -2.115 RESID 106 (G): CA 45.888 45.888 46.191 -0.303 RESID 106 (G): H 7.458 7.458 8.155 -0.697 RESID 107 (P): HA 3.800 3.800 4.766 -0.966 RESID 107 (P): CA 62.597 62.597 61.521 1.076 RESID 108 (G): CA 45.233 45.233 44.568 0.665 RESID 109 (I): N 122.328 122.328 120.435 1.893 RESID 109 (I): HA 3.999 3.999 3.818 0.181 RESID 109 (I): CA 59.490 59.490 61.575 -2.084 RESID 109 (I): H 6.757 6.757 8.832 -2.075 RESID 110 (L): N 128.166 128.166 120.454 7.712 RESID 110 (L): HA 4.962 4.962 4.599 0.363 RESID 110 (L): CA 53.455 53.455 51.988 1.467 RESID 110 (L): CB 42.714 42.714 42.959 -0.245 RESID 110 (L): H 7.724 7.724 7.488 0.236 RESID 111 (S): N 117.962 117.962 121.571 -3.609 RESID 111 (S): HA 5.363 5.363 4.492 0.871 RESID 111 (S): CA 54.986 54.986 57.072 -2.086 RESID 111 (S): CB 65.356 65.356 62.168 3.188 RESID 111 (S): H 8.367 8.367 8.076 0.291 RESID 112 (M): N 123.445 123.445 120.970 2.475 RESID 112 (M): HA 5.275 5.275 5.365 -0.090 RESID 112 (M): CA 54.014 54.014 54.427 -0.413 RESID 112 (M): CB 31.138 31.138 36.502 -5.364 RESID 112 (M): H 8.653 8.653 7.776 0.877 RESID 113 (A): N 126.755 126.755 124.912 1.843 RESID 113 (A): HA 4.220 4.220 4.499 -0.279 RESID 113 (A): CA 51.581 51.581 51.581 0.000 RESID 113 (A): CB 19.443 19.443 20.992 -1.549 RESID 113 (A): H 8.000 8.000 7.939 0.061 RESID 114 (N): N 114.010 114.010 121.311 -7.301 RESID 114 (N): HA 4.580 4.580 3.636 0.944 RESID 114 (N): CA 54.074 54.074 52.856 1.218 RESID 114 (N): CB 40.572 40.572 39.042 1.530 RESID 114 (N): H 8.213 8.213 8.418 -0.205 RESID 115 (A): N 123.530 123.530 124.874 -1.344 RESID 115 (A): HA 4.825 4.825 4.557 0.268 RESID 115 (A): CA 50.485 50.485 52.160 -1.675 RESID 115 (A): CB 19.271 19.271 22.099 -2.828 RESID 115 (A): H 8.798 8.798 8.233 0.565 RESID 116 (G): N 109.069 109.069 110.731 -1.662 RESID 116 (G): CA 43.576 43.576 47.159 -3.583 RESID 116 (G): H 8.029 8.029 8.826 -0.797 RESID 117 (P): HA 4.328 4.328 4.615 -0.287 RESID 117 (P): CA 63.971 63.971 61.358 2.613 RESID 118 (N): HA 4.022 4.022 4.854 -0.832 RESID 118 (N): CA 54.392 54.392 52.831 1.561 RESID 118 (N): CB 36.962 36.962 39.072 -2.110 RESID 119 (T): N 110.228 110.228 110.876 -0.648 RESID 119 (T): HA 4.453 4.453 4.112 0.341 RESID 119 (T): CA 60.187 60.187 63.813 -3.626 RESID 119 (T): CB 68.919 68.919 67.508 1.411 RESID 119 (T): H 10.198 10.198 8.678 1.520 RESID 120 (N): N 120.325 120.325 117.840 2.485 RESID 120 (N): HA 4.189 4.189 4.845 -0.656 RESID 120 (N): CA 55.899 55.899 52.339 3.560 RESID 120 (N): CB 39.417 39.417 41.551 -2.134 RESID 120 (N): H 7.286 7.286 7.967 -0.681 RESID 121 (G): N 111.023 111.023 114.313 -3.290 RESID 121 (G): CA 45.676 45.676 44.990 0.686 RESID 121 (G): H 9.108 9.108 8.591 0.517 RESID 122 (S): N 117.480 117.480 119.141 -1.661 RESID 122 (S): HA 4.731 4.731 4.657 0.074 RESID 122 (S): CA 57.725 57.725 57.814 -0.089 RESID 122 (S): H 8.781 8.781 8.124 0.657 RESID 123 (Q): N 124.321 124.321 122.456 1.865 RESID 123 (Q): HA 5.264 5.264 4.046 1.218 RESID 123 (Q): CA 57.497 57.497 58.184 -0.687 RESID 123 (Q): CB 32.458 32.458 29.113 3.345 RESID 123 (Q): H 8.355 8.355 8.643 -0.288 RESID 124 (F): N 117.848 117.848 118.499 -0.651 RESID 124 (F): HA 5.691 5.691 4.500 1.191 RESID 124 (F): CA 55.477 55.477 58.240 -2.763 RESID 124 (F): CB 43.363 43.363 40.056 3.307 RESID 124 (F): H 7.912 7.912 7.806 0.106 RESID 125 (F): N 116.631 116.631 117.571 -0.940 RESID 125 (F): HA 5.623 5.623 5.003 0.620 RESID 125 (F): CA 54.168 54.168 55.455 -1.287 RESID 125 (F): CB 42.562 42.562 42.327 0.235 RESID 125 (F): H 9.834 9.834 7.742 2.092 RESID 126 (I): N 118.431 118.431 116.148 2.283 RESID 126 (I): HA 4.790 4.790 4.890 -0.100 RESID 126 (I): CA 60.449 60.449 59.431 1.018 RESID 126 (I): CB 39.959 39.959 41.273 -1.314 RESID 126 (I): H 8.970 8.970 7.641 1.329 RESID 127 (C): N 125.611 125.611 117.145 8.466 RESID 127 (C): HA 4.680 4.680 4.832 -0.152 RESID 127 (C): CA 60.653 60.653 58.035 2.618 RESID 127 (C): CB 28.853 28.853 31.431 -2.578 RESID 127 (C): H 9.444 9.444 8.759 0.685 RESID 128 (T): N 115.119 115.119 121.505 -6.386 RESID 128 (T): HA 4.321 4.321 4.905 -0.584 RESID 128 (T): CA 60.918 60.918 60.580 0.338 RESID 128 (T): CB 66.905 66.905 71.943 -5.038 RESID 128 (T): H 8.977 8.977 8.644 0.333 RESID 129 (A): N 123.047 123.047 130.999 -7.952 RESID 129 (A): HA 4.370 4.370 4.591 -0.221 RESID 129 (A): CA 50.621 50.621 50.380 0.241 RESID 129 (A): CB 22.683 22.683 18.586 4.097 RESID 129 (A): H 7.635 7.635 8.696 -1.061 RESID 130 (K): N 120.192 120.192 120.973 -0.781 RESID 130 (K): HA 3.790 3.790 4.669 -0.879 RESID 130 (K): CA 58.081 58.081 54.998 3.083 RESID 130 (K): CB 32.873 32.873 35.081 -2.208 RESID 130 (K): H 8.688 8.688 7.300 1.388 RESID 131 (T): N 118.966 118.966 115.492 3.474 RESID 131 (T): HA 3.679 3.679 4.268 -0.589 RESID 131 (T): CA 57.133 57.133 63.208 -6.075 RESID 131 (T): CB 68.850 68.850 68.847 0.003 RESID 131 (T): H 7.301 7.301 8.487 -1.186 RESID 132 (E): N 124.987 124.987 121.031 3.956 RESID 132 (E): HA 4.117 4.117 3.163 0.954 RESID 132 (E): CA 59.307 59.307 54.645 4.662 RESID 132 (E): CB 29.049 29.049 30.206 -1.157 RESID 132 (E): H 9.183 9.183 7.752 1.431 RESID 133 (W): N 117.798 117.798 123.115 -5.317 RESID 133 (W): HA 3.398 3.398 4.239 -0.841 RESID 133 (W): CA 58.902 58.902 60.458 -1.556 RESID 133 (W): CB 27.073 27.073 29.301 -2.228 RESID 133 (W): H 7.267 7.267 7.599 -0.332 RESID 134 (L): N 119.789 119.789 116.082 3.707 RESID 134 (L): HA 4.218 4.218 4.050 0.168 RESID 134 (L): CA 54.794 54.794 56.283 -1.490 RESID 134 (L): CB 39.144 39.144 40.538 -1.394 RESID 134 (L): H 6.994 6.994 7.383 -0.389 RESID 135 (D): N 122.293 122.293 118.894 3.399 RESID 135 (D): HA 5.135 5.135 4.373 0.762 RESID 135 (D): CA 55.914 55.914 54.567 1.347 RESID 135 (D): CB 39.594 39.594 40.544 -0.950 RESID 135 (D): H 7.630 7.630 6.856 0.774 RESID 136 (G): N 110.616 110.616 105.664 4.952 RESID 136 (G): CA 45.061 45.061 46.554 -1.493 RESID 136 (G): H 9.316 9.316 7.146 2.170 RESID 137 (K): N 114.952 114.952 124.562 -9.610 RESID 137 (K): HA 4.138 4.138 4.354 -0.216 RESID 137 (K): CA 56.083 56.083 56.979 -0.896 RESID 137 (K): H 7.650 7.650 7.784 -0.134 RESID 138 (H): N 119.090 119.090 120.291 -1.201 RESID 138 (H): CA 54.594 54.594 57.193 -2.599 RESID 138 (H): CB 31.953 31.953 29.532 2.421 RESID 138 (H): H 7.610 7.610 8.490 -0.880 RESID 139 (V): N 125.400 125.400 116.646 8.754 RESID 139 (V): HA 3.290 3.290 4.515 -1.225 RESID 139 (V): CA 63.945 63.945 61.422 2.522 RESID 139 (V): CB 31.620 31.620 33.438 -1.818 RESID 139 (V): H 8.520 8.520 7.842 0.678 RESID 140 (V): N 133.172 133.172 114.516 18.656 RESID 140 (V): HA 4.270 4.270 4.826 -0.556 RESID 140 (V): CA 63.007 63.007 59.732 3.275 RESID 140 (V): CB 31.519 31.519 35.195 -3.676 RESID 140 (V): H 9.754 9.754 8.362 1.392 RESID 141 (F): N 120.233 120.233 117.097 3.136 RESID 141 (F): HA 5.381 5.381 5.041 0.340 RESID 141 (F): CA 55.965 55.965 56.858 -0.894 RESID 141 (F): CB 42.386 42.386 39.545 2.841 RESID 141 (F): H 7.995 7.995 8.475 -0.480 RESID 142 (G): N 111.971 111.971 110.049 1.922 RESID 142 (G): CA 46.112 46.112 44.022 2.090 RESID 142 (G): H 7.080 7.080 8.266 -1.186 RESID 143 (Q): N 113.946 113.946 115.919 -1.973 RESID 143 (Q): HA 5.004 5.004 4.675 0.329 RESID 143 (Q): CA 53.756 53.756 55.555 -1.799 RESID 143 (Q): H 8.279 8.279 6.802 1.477 RESID 144 (V): N 124.876 124.876 118.155 6.721 RESID 144 (V): HA 3.939 3.939 4.483 -0.544 RESID 144 (V): CA 64.212 64.212 61.099 3.113 RESID 144 (V): CB 32.481 32.481 36.702 -4.221 RESID 144 (V): H 9.252 9.252 7.851 1.401 RESID 145 (V): N 121.603 121.603 122.576 -0.973 RESID 145 (V): HA 4.604 4.604 4.099 0.505 RESID 145 (V): CA 61.560 61.560 62.401 -0.841 RESID 145 (V): CB 33.130 33.130 32.720 0.410 RESID 145 (V): H 9.148 9.148 8.324 0.824 RESID 146 (E): N 120.880 120.880 122.839 -1.959 RESID 146 (E): HA 4.686 4.686 4.606 0.080 RESID 146 (E): CA 56.387 56.387 56.556 -0.169 RESID 146 (E): CB 33.504 33.504 30.732 2.772 RESID 146 (E): H 7.928 7.928 8.461 -0.533 RESID 147 (G): N 109.744 109.744 108.480 1.264 RESID 147 (G): CA 46.371 46.371 44.025 2.346 RESID 147 (G): H 8.838 8.838 7.490 1.348 RESID 148 (M): N 121.862 121.862 117.782 4.080 RESID 148 (M): HA 4.578 4.578 4.312 0.266 RESID 148 (M): CA 56.565 56.565 56.284 0.281 RESID 148 (M): H 8.979 8.979 8.529 0.450 RESID 149 (D): N 117.301 117.301 120.097 -2.796 RESID 149 (D): HA 4.316 4.316 4.351 -0.035 RESID 149 (D): CA 57.010 57.010 57.607 -0.597 RESID 149 (D): CB 39.035 39.035 40.221 -1.186 RESID 149 (D): H 9.210 9.210 8.099 1.111 RESID 150 (V): N 125.069 125.069 118.582 6.487 RESID 150 (V): HA 3.684 3.684 3.934 -0.250 RESID 150 (V): CA 65.514 65.514 65.362 0.152 RESID 150 (V): CB 31.120 31.120 30.900 0.220 RESID 150 (V): H 7.607 7.607 8.128 -0.521 RESID 151 (V): N 119.588 119.588 120.406 -0.818 RESID 151 (V): HA 3.411 3.411 4.000 -0.589 RESID 151 (V): CA 67.164 67.164 64.585 2.579 RESID 151 (V): CB 30.889 30.889 31.867 -0.978 RESID 151 (V): H 7.363 7.363 7.260 0.103 RESID 152 (K): N 117.662 117.662 122.096 -4.434 RESID 152 (K): HA 4.198 4.198 3.816 0.382 RESID 152 (K): CA 58.629 58.629 60.197 -1.567 RESID 152 (K): CB 31.089 31.089 32.022 -0.933 RESID 152 (K): H 8.279 8.279 8.695 -0.416 RESID 153 (A): N 123.315 123.315 120.927 2.388 RESID 153 (A): HA 4.130 4.130 4.055 0.075 RESID 153 (A): CA 55.346 55.346 55.505 -0.159 RESID 153 (A): CB 17.569 17.569 18.489 -0.920 RESID 153 (A): H 7.664 7.664 7.481 0.183 RESID 154 (I): N 120.371 120.371 120.390 -0.019 RESID 154 (I): HA 3.521 3.521 4.002 -0.481 RESID 154 (I): CA 65.190 65.190 64.092 1.098 RESID 154 (I): CB 37.982 37.982 37.025 0.957 RESID 154 (I): H 7.989 7.989 7.381 0.608 RESID 155 (E): N 119.367 119.367 117.480 1.887 RESID 155 (E): HA 3.584 3.584 3.817 -0.233 RESID 155 (E): CA 59.625 59.625 60.123 -0.498 RESID 155 (E): CB 30.922 30.922 29.439 1.483 RESID 155 (E): H 8.423 8.423 7.626 0.797 RESID 156 (K): N 114.011 114.011 118.832 -4.821 RESID 156 (K): HA 4.105 4.105 4.122 -0.017 RESID 156 (K): CA 58.383 58.383 58.926 -0.543 RESID 156 (K): CB 32.791 32.791 32.886 -0.095 RESID 156 (K): H 7.310 7.310 7.394 -0.084 RESID 157 (V): N 109.681 109.681 117.917 -8.236 RESID 157 (V): HA 4.841 4.841 3.897 0.944 RESID 157 (V): CA 60.325 60.325 64.889 -4.564 RESID 157 (V): CB 31.720 31.720 31.550 0.170 RESID 157 (V): H 7.770 7.770 8.249 -0.479 RESID 158 (G): N 107.458 107.458 101.044 6.414 RESID 158 (G): CA 44.331 44.331 44.550 -0.219 RESID 158 (G): H 7.670 7.670 7.511 0.159 RESID 159 (S): N 109.688 109.688 116.319 -6.631 RESID 159 (S): HA 4.825 4.825 4.476 0.349 RESID 159 (S): CA 57.999 57.999 57.490 0.509 RESID 159 (S): H 8.157 8.157 7.822 0.335 RESID 160 (S): N 117.254 117.254 113.673 3.581 RESID 160 (S): HA 4.307 4.307 4.685 -0.378 RESID 160 (S): CA 62.054 62.054 56.992 5.062 RESID 160 (S): CB 62.590 62.590 65.483 -2.893 RESID 160 (S): H 9.236 9.236 8.066 1.170 RESID 161 (S): N 112.921 112.921 117.229 -4.308 RESID 161 (S): HA 4.460 4.460 4.243 0.217 RESID 161 (S): CA 59.109 59.109 60.461 -1.351 RESID 161 (S): CB 64.508 64.508 62.915 1.593 RESID 161 (S): H 7.984 7.984 8.835 -0.851 RESID 162 (G): N 113.398 113.398 108.336 5.062 RESID 162 (G): CA 44.653 44.653 46.241 -1.588 RESID 162 (G): H 8.134 8.134 8.190 -0.056 RESID 163 (R): N 119.560 119.560 119.926 -0.366 RESID 163 (R): HA 4.400 4.400 4.276 0.124 RESID 163 (R): CA 56.842 56.842 55.988 0.854 RESID 163 (R): H 7.347 7.347 8.033 -0.686 RESID 164 (T): N 115.715 115.715 113.640 2.075 RESID 164 (T): HA 5.132 5.132 4.874 0.258 RESID 164 (T): CA 59.491 59.491 59.219 0.272 RESID 164 (T): CB 70.652 70.652 71.543 -0.891 RESID 164 (T): H 8.752 8.752 7.417 1.335 RESID 165 (A): N 125.138 125.138 120.648 4.490 RESID 165 (A): HA 4.240 4.240 4.493 -0.253 RESID 165 (A): CA 53.464 53.464 51.292 2.171 RESID 165 (A): CB 19.776 19.776 19.700 0.076 RESID 165 (A): H 9.426 9.426 8.268 1.158 RESID 166 (K): N 112.607 112.607 124.500 -11.893 RESID 166 (K): HA 4.504 4.504 4.134 0.370 RESID 166 (K): CA 53.398 53.398 58.659 -5.261 RESID 166 (K): CB 38.560 38.560 32.736 5.824 RESID 166 (K): H 7.267 7.267 8.498 -1.231 RESID 167 (K): N 120.513 120.513 117.273 3.240 RESID 167 (K): HA 4.061 4.061 4.537 -0.476 RESID 167 (K): CA 57.855 57.855 54.801 3.054 RESID 167 (K): CB 32.998 32.998 35.014 -2.016 RESID 167 (K): H 8.713 8.713 7.829 0.884 RESID 168 (V): N 132.743 132.743 120.857 11.886 RESID 168 (V): HA 4.884 4.884 4.059 0.825 RESID 168 (V): CA 62.093 62.093 62.114 -0.021 RESID 168 (V): CB 33.166 33.166 32.352 0.814 RESID 168 (V): H 9.300 9.300 8.329 0.971 RESID 169 (V): N 127.043 127.043 120.148 6.895 RESID 169 (V): HA 4.527 4.527 5.143 -0.616 RESID 169 (V): CA 61.389 61.389 59.927 1.462 RESID 169 (V): CB 36.611 36.611 33.119 3.492 RESID 169 (V): H 8.498 8.498 8.292 0.206 RESID 170 (V): N 127.030 127.030 124.643 2.387 RESID 170 (V): HA 4.150 4.150 4.957 -0.807 RESID 170 (V): CA 61.342 61.342 60.172 1.170 RESID 170 (V): CB 29.876 29.876 36.375 -6.499 RESID 170 (V): H 8.654 8.654 7.785 0.869 RESID 171 (E): N 131.339 131.339 122.956 8.383 RESID 171 (E): HA 4.130 4.130 4.882 -0.752 RESID 171 (E): CA 57.890 57.890 56.313 1.577 RESID 171 (E): CB 29.594 29.594 30.205 -0.611 RESID 171 (E): H 8.799 8.799 8.514 0.285 RESID 172 (D): N 112.112 112.112 125.728 -13.616 RESID 172 (D): HA 4.869 4.869 4.572 0.297 RESID 172 (D): CA 52.927 52.927 56.102 -3.175 RESID 172 (D): CB 43.913 43.913 41.409 2.504 RESID 172 (D): H 8.134 8.134 8.842 -0.708 RESID 173 (C): N 115.570 115.570 115.152 0.418 RESID 173 (C): HA 4.709 4.709 4.589 0.120 RESID 173 (C): CA 55.263 55.263 58.846 -3.583 RESID 173 (C): CB 31.551 31.551 29.948 1.603 RESID 173 (C): H 8.819 8.819 7.488 1.331 RESID 174 (G): N 103.485 103.485 107.967 -4.482 RESID 174 (G): CA 45.524 45.524 41.569 3.955 RESID 174 (G): H 6.757 6.757 8.482 -1.725 RESID 175 (Q): N 121.005 121.005 119.196 1.809 RESID 175 (Q): HA 5.044 5.044 4.241 0.803 RESID 175 (Q): CA 54.865 54.865 55.565 -0.700 RESID 175 (Q): H 9.149 9.149 6.931 2.218 RESID 176 (L): N 127.098 127.098 120.885 6.213 RESID 176 (L): HA 4.579 4.579 4.433 0.146 RESID 176 (L): CA 55.403 55.403 52.992 2.411 RESID 176 (L): CB 43.872 43.872 43.972 -0.100 RESID 176 (L): H 9.093 9.093 8.077 1.016 RESID 177 (S): N 120.707 120.707 122.909 -2.202 RESID 177 (S): HA 4.270 4.270 4.549 -0.279 RESID 177 (S): CA 60.298 60.298 59.742 0.556 RESID 177 (S): CB 64.203 64.203 63.205 0.998 RESID 177 (S): H 8.238 8.238 8.833 -0.595 N HA C CA CB H RESID 3 (T): -0.444 ----- ----- 0.467 -0.223 0.442 RESID 7 (P): ----- -0.334 ----- 1.100 -1.851 ----- RESID 8 (N): ----- ----- ----- -1.404 -0.776 ----- RESID 9 (P): ----- 0.392 ----- -0.117 2.953 ----- RESID 10 (R): ----- 1.319 ----- -0.719 3.988 ----- RESID 11 (V): -7.116 1.361 ----- -4.666 3.421 1.245 RESID 12 (F): -5.487 1.215 ----- -0.039 1.382 0.801 RESID 13 (F): -6.539 -0.104 ----- -2.204 1.903 1.305 RESID 14 (D): 5.778 0.494 ----- 2.174 -2.583 0.702 RESID 15 (M): -3.600 0.852 ----- -2.911 -2.212 -0.088 RESID 16 (S): -3.398 0.366 ----- -1.491 -0.474 1.637 RESID 17 (V): 0.579 0.085 ----- 0.455 -0.710 0.421 RESID 18 (G): 9.193 ----- ----- 5.085 ----- 1.861 RESID 19 (G): -12.898 ----- ----- -1.574 ----- 0.081 RESID 20 (Q): -3.188 ----- ----- -3.792 ----- -1.011 RESID 21 (P): ----- -0.555 ----- 4.528 0.050 ----- RESID 22 (A): ----- 0.623 ----- -1.590 1.703 ----- RESID 23 (G): -7.345 ----- ----- -1.649 ----- -0.807 RESID 24 (R): 2.181 1.208 ----- -1.670 ----- 0.584 RESID 25 (I): 6.992 0.017 ----- 0.133 0.927 1.218 RESID 26 (V): 2.733 0.604 ----- 0.012 -0.810 0.793 RESID 27 (M): 0.506 0.126 ----- -0.544 2.566 1.385 RESID 28 (E): -2.188 0.021 ----- -1.058 -0.924 -0.221 RESID 29 (L): -0.314 0.220 ----- -1.059 -0.422 -0.342 RESID 30 (F): -0.225 0.538 ----- -3.770 -5.685 0.498 RESID 31 (A): 6.989 -0.689 ----- 3.688 -0.325 0.677 RESID 32 (D): -13.675 -0.382 ----- -1.004 -1.369 -0.416 RESID 33 (T): 1.002 0.218 ----- 0.236 2.440 -1.035 RESID 34 (T): -0.667 0.280 ----- -7.093 0.115 0.256 RESID 35 (P): ----- -0.391 ----- 5.981 -1.475 ----- RESID 36 (R): ----- -0.297 ----- 2.248 -1.113 ----- RESID 37 (T): 10.391 -0.008 ----- 1.827 0.980 1.619 RESID 38 (A): 4.168 0.766 ----- -0.191 0.565 1.213 RESID 39 (E): -2.772 0.299 ----- -1.218 -0.334 0.277 RESID 40 (N): -2.458 -0.296 ----- 0.690 1.697 -0.740 RESID 41 (F): -2.147 0.084 ----- 0.810 1.556 -0.461 RESID 42 (R): -0.176 -0.203 ----- 0.950 0.088 1.696 RESID 43 (A): -4.740 0.318 ----- -1.141 -0.550 -0.032 RESID 44 (L): 1.397 -0.319 ----- -0.900 -0.515 -0.557 RESID 45 (C): 2.224 -0.508 ----- 1.889 0.792 0.471 RESID 46 (T): -3.316 0.376 ----- -2.602 0.678 -0.265 RESID 47 (G): 3.886 ----- ----- -1.828 ----- -0.008 RESID 48 (E): -5.583 0.263 ----- 1.128 ----- -0.630 RESID 49 (K): 0.466 0.388 ----- -3.941 -1.771 1.512 RESID 50 (G): 0.997 ----- ----- 0.645 ----- -0.973 RESID 51 (T): 8.726 0.003 ----- 1.620 ----- 1.434 RESID 52 (G): 1.658 ----- ----- -2.387 ----- 0.158 RESID 53 (R): 2.741 -0.098 ----- 3.129 ----- 2.481 RESID 54 (S): -5.443 0.045 ----- -0.768 1.399 0.506 RESID 55 (G): 3.331 ----- ----- -0.629 ----- 0.014 RESID 56 (K): -2.461 ----- ----- -3.386 ----- 0.119 RESID 57 (P): ----- -0.538 ----- 2.758 -1.545 ----- RESID 58 (L): ----- -0.543 ----- -2.265 -3.226 ----- RESID 59 (H): -2.825 0.889 ----- -3.716 7.061 -1.851 RESID 60 (Y): 0.698 -0.485 ----- 0.397 -3.532 1.070 RESID 61 (K): 3.894 -1.142 ----- 3.556 -0.903 -3.236 RESID 62 (D): 3.767 -0.482 ----- 2.829 -1.867 1.378 RESID 63 (S): 2.383 0.423 ----- -1.250 3.879 -0.421 RESID 64 (S): 0.759 1.228 ----- -0.985 1.157 1.114 RESID 65 (F): 2.639 0.171 ----- -1.151 -4.305 0.013 RESID 66 (H): -3.241 0.187 ----- 0.915 1.626 -1.420 RESID 67 (R): -4.105 0.961 ----- -3.828 2.082 -1.540 RESID 68 (V): 15.607 -0.118 ----- 1.353 0.317 1.756 RESID 69 (I): 11.716 0.412 ----- -1.718 -0.855 0.549 RESID 70 (P): ----- -0.691 ----- 3.100 -3.562 ----- RESID 71 (G): ----- ----- ----- 0.493 ----- ----- RESID 72 (F): -5.239 1.104 ----- -2.039 ----- -0.571 RESID 73 (M): -11.222 0.800 ----- -3.423 1.086 -0.020 RESID 74 (C): 5.221 0.028 ----- -1.838 0.024 0.854 RESID 75 (Q): 8.025 0.169 ----- 0.072 -1.973 0.600 RESID 76 (G): -3.798 ----- ----- 1.092 ----- -1.103 RESID 77 (G): -7.434 ----- ----- 3.402 ----- 1.634 RESID 78 (D): 6.514 -0.232 ----- -0.873 ----- 1.991 RESID 79 (F): -2.127 0.485 ----- -1.489 -0.946 -1.289 RESID 80 (T): -4.392 0.666 ----- -1.766 0.261 -0.518 RESID 81 (A): 8.869 0.731 ----- -0.786 1.988 1.924 RESID 82 (G): -2.710 ----- ----- 0.753 ----- 0.046 RESID 83 (N): -5.057 0.295 ----- -1.621 ----- -1.180 RESID 84 (G): 1.415 ----- ----- 0.105 ----- 1.457 RESID 85 (T): -1.271 0.456 ----- 0.251 ----- -0.067 RESID 86 (G): 6.403 ----- ----- -0.957 ----- 0.636 RESID 87 (G): -0.047 ----- ----- -0.752 ----- 1.051 RESID 88 (E): -1.327 0.550 ----- 0.060 ----- -1.002 RESID 89 (S): 1.202 0.719 ----- -1.738 4.715 0.056 RESID 90 (I): -10.110 -0.497 ----- 3.896 -3.543 0.421 RESID 91 (Y): 2.071 0.398 ----- -3.929 0.239 -0.763 RESID 92 (G): -0.993 ----- ----- -0.797 ----- -0.963 RESID 93 (A): 5.117 0.353 ----- 2.734 ----- 0.805 RESID 94 (K): -4.476 0.881 ----- -0.721 0.708 0.124 RESID 95 (F): -2.490 0.606 ----- -1.508 2.520 0.900 RESID 96 (A): 0.238 -0.566 ----- 1.253 -1.363 0.180 RESID 97 (D): -5.822 -0.441 ----- 1.067 -0.244 0.138 RESID 98 (E): 7.693 -0.674 ----- 3.392 1.249 0.931 RESID 99 (N): -13.151 -0.536 ----- -0.498 -0.265 -1.776 RESID 100 (F): -7.414 1.283 ----- -2.348 -0.672 0.166 RESID 101 (I): -3.781 -0.916 ----- 4.597 -0.365 -0.347 RESID 102 (K): -3.299 0.424 ----- -2.771 -0.264 0.604 RESID 103 (K): 0.560 0.508 ----- -1.472 1.502 0.565 RESID 104 (H): 1.795 -0.090 ----- 2.698 -6.814 2.269 RESID 105 (T): -8.628 -0.271 ----- 1.327 2.425 -1.735 RESID 106 (G): -2.115 ----- ----- -0.303 ----- -0.697 RESID 107 (P): ----- -0.966 ----- 1.076 ----- ----- RESID 108 (G): ----- ----- ----- 0.665 ----- ----- RESID 109 (I): 1.893 0.181 ----- -2.084 ----- -2.075 RESID 110 (L): 7.712 0.363 ----- 1.467 -0.245 0.236 RESID 111 (S): -3.609 0.871 ----- -2.086 3.188 0.291 RESID 112 (M): 2.475 -0.090 ----- -0.413 -5.364 0.877 RESID 113 (A): 1.843 -0.279 ----- 0.000 -1.549 0.061 RESID 114 (N): -7.301 0.944 ----- 1.218 1.530 -0.205 RESID 115 (A): -1.344 0.268 ----- -1.675 -2.828 0.565 RESID 116 (G): -1.662 ----- ----- -3.583 ----- -0.797 RESID 117 (P): ----- -0.287 ----- 2.613 ----- ----- RESID 118 (N): ----- -0.832 ----- 1.561 -2.110 ----- RESID 119 (T): -0.648 0.341 ----- -3.626 1.411 1.520 RESID 120 (N): 2.485 -0.656 ----- 3.560 -2.134 -0.681 RESID 121 (G): -3.290 ----- ----- 0.686 ----- 0.517 RESID 122 (S): -1.661 0.074 ----- -0.089 ----- 0.657 RESID 123 (Q): 1.865 1.218 ----- -0.687 3.345 -0.288 RESID 124 (F): -0.651 1.191 ----- -2.763 3.307 0.106 RESID 125 (F): -0.940 0.620 ----- -1.287 0.235 2.092 RESID 126 (I): 2.283 -0.100 ----- 1.018 -1.314 1.329 RESID 127 (C): 8.466 -0.152 ----- 2.618 -2.578 0.685 RESID 128 (T): -6.386 -0.584 ----- 0.338 -5.038 0.333 RESID 129 (A): -7.952 -0.221 ----- 0.241 4.097 -1.061 RESID 130 (K): -0.781 -0.879 ----- 3.083 -2.208 1.388 RESID 131 (T): 3.474 -0.589 ----- -6.075 0.003 -1.186 RESID 132 (E): 3.956 0.954 ----- 4.662 -1.157 1.431 RESID 133 (W): -5.317 -0.841 ----- -1.556 -2.228 -0.332 RESID 134 (L): 3.707 0.168 ----- -1.490 -1.394 -0.389 RESID 135 (D): 3.399 0.762 ----- 1.347 -0.950 0.774 RESID 136 (G): 4.952 ----- ----- -1.493 ----- 2.170 RESID 137 (K): -9.610 -0.216 ----- -0.896 ----- -0.134 RESID 138 (H): -1.201 ----- ----- -2.599 2.421 -0.880 RESID 139 (V): 8.754 -1.225 ----- 2.522 -1.818 0.678 RESID 140 (V): 18.656 -0.556 ----- 3.275 -3.676 1.392 RESID 141 (F): 3.136 0.340 ----- -0.894 2.841 -0.480 RESID 142 (G): 1.922 ----- ----- 2.090 ----- -1.186 RESID 143 (Q): -1.973 0.329 ----- -1.799 ----- 1.477 RESID 144 (V): 6.721 -0.544 ----- 3.113 -4.221 1.401 RESID 145 (V): -0.973 0.505 ----- -0.841 0.410 0.824 RESID 146 (E): -1.959 0.080 ----- -0.169 2.772 -0.533 RESID 147 (G): 1.264 ----- ----- 2.346 ----- 1.348 RESID 148 (M): 4.080 0.266 ----- 0.281 ----- 0.450 RESID 149 (D): -2.796 -0.035 ----- -0.597 -1.186 1.111 RESID 150 (V): 6.487 -0.250 ----- 0.152 0.220 -0.521 RESID 151 (V): -0.818 -0.589 ----- 2.579 -0.978 0.103 RESID 152 (K): -4.434 0.382 ----- -1.567 -0.933 -0.416 RESID 153 (A): 2.388 0.075 ----- -0.159 -0.920 0.183 RESID 154 (I): -0.019 -0.481 ----- 1.098 0.957 0.608 RESID 155 (E): 1.887 -0.233 ----- -0.498 1.483 0.797 RESID 156 (K): -4.821 -0.017 ----- -0.543 -0.095 -0.084 RESID 157 (V): -8.236 0.944 ----- -4.564 0.170 -0.479 RESID 158 (G): 6.414 ----- ----- -0.219 ----- 0.159 RESID 159 (S): -6.631 0.349 ----- 0.509 ----- 0.335 RESID 160 (S): 3.581 -0.378 ----- 5.062 -2.893 1.170 RESID 161 (S): -4.308 0.217 ----- -1.351 1.593 -0.851 RESID 162 (G): 5.062 ----- ----- -1.588 ----- -0.056 RESID 163 (R): -0.366 0.124 ----- 0.854 ----- -0.686 RESID 164 (T): 2.075 0.258 ----- 0.272 -0.891 1.335 RESID 165 (A): 4.490 -0.253 ----- 2.171 0.076 1.158 RESID 166 (K): -11.893 0.370 ----- -5.261 5.824 -1.231 RESID 167 (K): 3.240 -0.476 ----- 3.054 -2.016 0.884 RESID 168 (V): 11.886 0.825 ----- -0.021 0.814 0.971 RESID 169 (V): 6.895 -0.616 ----- 1.462 3.492 0.206 RESID 170 (V): 2.387 -0.807 ----- 1.170 -6.499 0.869 RESID 171 (E): 8.383 -0.752 ----- 1.577 -0.611 0.285 RESID 172 (D): -13.616 0.297 ----- -3.175 2.504 -0.708 RESID 173 (C): 0.418 0.120 ----- -3.583 1.603 1.331 RESID 174 (G): -4.482 ----- ----- 3.955 ----- -1.725 RESID 175 (Q): 1.809 0.803 ----- -0.700 ----- 2.218 RESID 176 (L): 6.213 0.146 ----- 2.411 -0.100 1.016 RESID 177 (S): -2.202 -0.279 ----- 0.556 0.998 -0.595 DATA CS_STAT_INFO N RMS: 5.543 ppm Count: 157 Average Difference: -0.037 +/- 5.560 ppm DATA CS_STAT_INFO HA RMS: 0.617 ppm Count: 191 Average Difference: -0.063 +/- 0.616 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: 2.289 ppm Count: 173 Average Difference: 0.102 +/- 2.294 ppm DATA CS_STAT_INFO CB RMS: 2.359 ppm Count: 126 Average Difference: 0.083 +/- 2.367 ppm DATA CS_STAT_INFO HN RMS: 1.036 ppm Count: 157 Average Difference: -0.257 +/- 1.007 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (F): N 122.249 122.249 120.199 2.050 RESID 2 (F): HA 4.730 4.730 4.452 0.278 RESID 2 (F): CA 57.735 57.735 59.156 -1.421 RESID 2 (F): CB 39.793 39.793 39.284 0.509 RESID 2 (F): H 8.379 8.379 8.391 -0.012 RESID 3 (T): N 117.496 117.496 116.094 1.402 RESID 3 (T): CA 61.631 61.631 61.533 0.098 RESID 3 (T): CB 69.982 69.982 69.729 0.253 RESID 3 (T): H 8.086 8.086 7.696 0.390 RESID 7 (P): HA 4.425 4.425 4.337 0.088 RESID 7 (P): CA 62.500 62.500 62.500 -0.000 RESID 7 (P): CB 32.050 32.050 31.540 0.510 RESID 8 (N): CA 51.400 51.400 53.779 -2.379 RESID 8 (N): CB 38.100 38.100 39.121 -1.021 RESID 9 (P): HA 4.750 4.750 4.532 0.218 RESID 9 (P): CA 63.016 63.016 62.129 0.887 RESID 9 (P): CB 33.320 33.320 33.604 -0.284 RESID 10 (R): HA 5.639 5.639 4.469 1.170 RESID 10 (R): CA 54.672 54.672 55.960 -1.288 RESID 10 (R): CB 33.705 33.705 31.256 2.449 RESID 11 (V): N 115.123 115.123 119.727 -4.604 RESID 11 (V): HA 5.320 5.320 4.551 0.769 RESID 11 (V): CA 58.338 58.338 61.425 -3.087 RESID 11 (V): CB 35.714 35.714 35.450 0.264 RESID 11 (V): H 9.151 9.151 8.342 0.809 RESID 12 (F): N 116.080 116.080 123.055 -6.975 RESID 12 (F): HA 6.130 6.130 5.048 1.082 RESID 12 (F): CA 55.550 55.550 55.609 -0.059 RESID 12 (F): CB 44.022 44.022 42.753 1.269 RESID 12 (F): H 8.662 8.662 8.047 0.615 RESID 13 (F): N 116.177 116.177 122.767 -6.590 RESID 13 (F): HA 5.342 5.342 5.453 -0.111 RESID 13 (F): CA 53.220 53.220 55.138 -1.918 RESID 13 (F): CB 43.845 43.845 41.947 1.898 RESID 13 (F): H 8.961 8.961 7.664 1.297 RESID 14 (D): N 124.431 124.431 119.185 5.246 RESID 14 (D): HA 5.481 5.481 4.894 0.587 RESID 14 (D): CA 54.813 54.813 52.749 2.064 RESID 14 (D): CB 41.831 41.831 44.133 -2.302 RESID 14 (D): H 9.212 9.212 9.004 0.208 RESID 15 (M): N 118.594 118.594 123.143 -4.549 RESID 15 (M): HA 5.726 5.726 4.871 0.855 RESID 15 (M): CA 52.013 52.013 54.859 -2.846 RESID 15 (M): CB 31.692 31.692 34.134 -2.442 RESID 15 (M): H 8.683 8.683 8.271 0.412 RESID 16 (S): N 118.039 118.039 121.129 -3.090 RESID 16 (S): HA 5.123 5.123 4.791 0.332 RESID 16 (S): CA 56.684 56.684 57.730 -1.046 RESID 16 (S): CB 65.897 65.897 67.137 -1.240 RESID 16 (S): H 9.728 9.728 8.008 1.720 RESID 17 (V): N 120.337 120.337 120.484 -0.147 RESID 17 (V): HA 4.718 4.718 4.737 -0.019 RESID 17 (V): CA 61.450 61.450 61.536 -0.086 RESID 17 (V): CB 34.587 34.587 35.030 -0.443 RESID 17 (V): H 8.633 8.633 8.000 0.633 RESID 18 (G): N 118.094 118.094 106.231 11.863 RESID 18 (G): CA 47.383 47.383 42.043 5.340 RESID 18 (G): H 9.764 9.764 8.251 1.513 RESID 19 (G): N 105.454 105.454 116.700 -11.246 RESID 19 (G): CA 44.888 44.888 46.122 -1.234 RESID 19 (G): H 9.266 9.266 9.468 -0.202 RESID 20 (Q): N 118.974 118.974 118.070 0.904 RESID 20 (Q): CA 52.016 52.016 55.505 -3.489 RESID 20 (Q): H 7.397 7.397 8.537 -1.140 RESID 21 (P): HA 4.271 4.271 4.795 -0.524 RESID 21 (P): CA 64.150 64.150 60.294 3.856 RESID 21 (P): CB 32.087 32.087 32.282 -0.195 RESID 22 (A): HA 4.678 4.678 3.953 0.725 RESID 22 (A): CA 51.291 51.291 52.970 -1.679 RESID 22 (A): CB 21.050 21.050 19.207 1.843 RESID 23 (G): N 105.987 105.987 114.585 -8.598 RESID 23 (G): CA 44.068 44.068 45.443 -1.375 RESID 23 (G): H 7.679 7.679 8.511 -0.832 RESID 24 (R): N 119.803 119.803 117.803 2.000 RESID 24 (R): HA 5.618 5.618 4.487 1.131 RESID 24 (R): CA 54.707 54.707 56.419 -1.712 RESID 24 (R): H 8.166 8.166 7.619 0.547 RESID 25 (I): N 125.907 125.907 118.926 6.981 RESID 25 (I): HA 4.610 4.610 4.510 0.100 RESID 25 (I): CA 60.707 60.707 60.533 0.174 RESID 25 (I): CB 41.638 41.638 40.523 1.115 RESID 25 (I): H 9.465 9.465 8.268 1.197 RESID 26 (V): N 126.667 126.667 123.838 2.829 RESID 26 (V): HA 4.972 4.972 4.374 0.598 RESID 26 (V): CA 61.542 61.542 61.522 0.020 RESID 26 (V): CB 33.449 33.449 34.171 -0.722 RESID 26 (V): H 8.912 8.912 8.204 0.708 RESID 27 (M): N 127.395 127.395 127.401 -0.006 RESID 27 (M): HA 4.899 4.899 4.813 0.086 RESID 27 (M): CA 54.199 54.199 54.835 -0.636 RESID 27 (M): CB 36.901 36.901 34.976 1.925 RESID 27 (M): H 9.502 9.502 8.096 1.406 RESID 28 (E): N 123.887 123.887 125.660 -1.773 RESID 28 (E): HA 4.917 4.917 4.896 0.021 RESID 28 (E): CA 54.395 54.395 55.428 -1.032 RESID 28 (E): CB 32.923 32.923 34.274 -1.351 RESID 28 (E): H 8.896 8.896 9.042 -0.146 RESID 29 (L): N 122.571 122.571 122.996 -0.425 RESID 29 (L): HA 4.752 4.752 4.483 0.269 RESID 29 (L): CA 51.900 51.900 53.453 -1.553 RESID 29 (L): CB 43.834 43.834 44.388 -0.554 RESID 29 (L): H 8.281 8.281 8.241 0.040 RESID 30 (F): N 124.012 124.012 124.580 -0.568 RESID 30 (F): HA 5.112 5.112 4.602 0.510 RESID 30 (F): CA 52.997 52.997 56.739 -3.742 RESID 30 (F): CB 35.052 35.052 40.038 -4.986 RESID 30 (F): H 9.124 9.124 7.836 1.288 RESID 31 (A): N 131.163 131.163 124.378 6.785 RESID 31 (A): HA 3.890 3.890 4.693 -0.803 RESID 31 (A): CA 54.679 54.679 51.406 3.273 RESID 31 (A): CB 18.692 18.692 19.451 -0.759 RESID 31 (A): H 8.549 8.549 7.743 0.806 RESID 32 (D): N 113.866 113.866 126.107 -12.241 RESID 32 (D): HA 4.270 4.270 4.582 -0.312 RESID 32 (D): CA 55.214 55.214 56.272 -1.058 RESID 32 (D): CB 39.528 39.528 41.104 -1.576 RESID 32 (D): H 8.624 8.624 8.708 -0.084 RESID 33 (T): N 114.350 114.350 111.939 2.411 RESID 33 (T): HA 4.410 4.410 4.173 0.237 RESID 33 (T): CA 64.778 64.778 64.705 0.073 RESID 33 (T): CB 70.914 70.914 68.608 2.306 RESID 33 (T): H 7.713 7.713 8.525 -0.812 RESID 34 (T): N 111.150 111.150 112.348 -1.198 RESID 34 (T): HA 4.550 4.550 4.184 0.366 RESID 34 (T): CA 57.488 57.488 64.817 -7.329 RESID 34 (T): CB 69.615 69.615 69.424 0.191 RESID 34 (T): H 8.672 8.672 8.382 0.290 RESID 35 (P): HA 4.490 4.490 4.904 -0.414 RESID 35 (P): CA 66.051 66.051 60.701 5.350 RESID 35 (P): CB 31.400 31.400 33.082 -1.682 RESID 36 (R): HA 4.048 4.048 4.383 -0.335 RESID 36 (R): CA 60.075 60.075 57.984 2.091 RESID 36 (R): CB 29.640 29.640 30.922 -1.282 RESID 37 (T): N 123.190 123.190 112.434 10.756 RESID 37 (T): HA 4.051 4.051 4.162 -0.111 RESID 37 (T): CA 67.405 67.405 65.549 1.856 RESID 37 (T): CB 68.938 68.938 67.650 1.288 RESID 37 (T): H 10.152 10.152 8.457 1.695 RESID 38 (A): N 125.206 125.206 121.667 3.539 RESID 38 (A): HA 4.140 4.140 3.967 0.173 RESID 38 (A): CA 55.748 55.748 56.303 -0.555 RESID 38 (A): CB 18.579 18.579 18.343 0.236 RESID 38 (A): H 9.031 9.031 7.804 1.227 RESID 39 (E): N 117.656 117.656 121.002 -3.346 RESID 39 (E): HA 4.528 4.528 4.203 0.325 RESID 39 (E): CA 58.126 58.126 59.689 -1.563 RESID 39 (E): CB 28.429 28.429 28.957 -0.528 RESID 39 (E): H 8.031 8.031 7.987 0.044 RESID 40 (N): N 115.188 115.188 117.621 -2.433 RESID 40 (N): HA 4.006 4.006 4.320 -0.314 RESID 40 (N): CA 56.750 56.750 56.283 0.467 RESID 40 (N): CB 40.005 40.005 38.398 1.607 RESID 40 (N): H 7.122 7.122 7.951 -0.829 RESID 41 (F): N 117.401 117.401 119.911 -2.510 RESID 41 (F): HA 4.080 4.080 4.041 0.039 RESID 41 (F): CA 61.836 61.836 60.753 1.083 RESID 41 (F): CB 40.068 40.068 38.548 1.520 RESID 41 (F): H 6.997 6.997 7.575 -0.578 RESID 42 (R): N 118.815 118.815 119.374 -0.559 RESID 42 (R): HA 3.663 3.663 4.308 -0.645 RESID 42 (R): CA 60.544 60.544 59.724 0.820 RESID 42 (R): CB 30.322 30.322 30.444 -0.122 RESID 42 (R): H 8.964 8.964 7.441 1.523 RESID 43 (A): N 118.326 118.326 123.168 -4.842 RESID 43 (A): HA 4.130 4.130 3.807 0.323 RESID 43 (A): CA 54.383 54.383 55.826 -1.443 RESID 43 (A): CB 18.368 18.368 18.975 -0.607 RESID 43 (A): H 8.557 8.557 8.802 -0.245 RESID 44 (L): N 122.443 122.443 121.032 1.411 RESID 44 (L): HA 3.850 3.850 4.154 -0.304 RESID 44 (L): CA 56.788 56.788 57.738 -0.950 RESID 44 (L): CB 41.023 41.023 41.378 -0.355 RESID 44 (L): H 7.919 7.919 8.522 -0.603 RESID 45 (C): N 119.003 119.003 117.075 1.928 RESID 45 (C): HA 3.531 3.531 4.019 -0.488 RESID 45 (C): CA 63.917 63.917 61.858 2.059 RESID 45 (C): CB 27.008 27.008 26.217 0.791 RESID 45 (C): H 7.877 7.877 7.552 0.325 RESID 46 (T): N 107.776 107.776 112.376 -4.600 RESID 46 (T): HA 4.423 4.423 4.081 0.342 RESID 46 (T): CA 62.810 62.810 65.992 -3.182 RESID 46 (T): CB 69.512 69.512 69.031 0.481 RESID 46 (T): H 7.810 7.810 8.274 -0.464 RESID 47 (G): N 110.328 110.328 106.148 4.180 RESID 47 (G): CA 44.979 44.979 46.988 -2.009 RESID 47 (G): H 8.021 8.021 8.422 -0.401 RESID 48 (E): N 116.816 116.816 122.783 -5.967 RESID 48 (E): HA 4.129 4.129 3.711 0.418 RESID 48 (E): CA 58.071 58.071 56.926 1.145 RESID 48 (E): H 7.919 7.919 8.624 -0.705 RESID 49 (K): N 119.454 119.454 118.986 0.468 RESID 49 (K): HA 4.296 4.296 3.905 0.391 RESID 49 (K): CA 54.513 54.513 58.443 -3.929 RESID 49 (K): CB 30.539 30.539 32.291 -1.752 RESID 49 (K): H 9.267 9.267 7.760 1.507 RESID 50 (G): N 106.177 106.177 104.612 1.565 RESID 50 (G): CA 45.984 45.984 45.227 0.756 RESID 50 (G): H 7.395 7.395 8.311 -0.916 RESID 51 (T): N 120.885 120.885 113.049 7.836 RESID 51 (T): HA 4.137 4.137 4.175 -0.038 RESID 51 (T): CA 62.895 62.895 61.372 1.523 RESID 51 (T): H 8.619 8.619 7.210 1.409 RESID 52 (G): N 112.534 112.534 111.101 1.433 RESID 52 (G): CA 44.276 44.276 45.640 -1.364 RESID 52 (G): H 8.441 8.441 8.332 0.109 RESID 53 (R): N 125.747 125.747 124.322 1.425 RESID 53 (R): HA 4.086 4.086 4.213 -0.127 RESID 53 (R): CA 58.689 58.689 55.652 3.037 RESID 53 (R): H 10.615 10.615 8.215 2.400 RESID 54 (S): N 113.827 113.827 118.919 -5.092 RESID 54 (S): HA 4.273 4.273 4.166 0.107 RESID 54 (S): CA 59.476 59.476 60.262 -0.786 RESID 54 (S): CB 64.099 64.099 63.229 0.870 RESID 54 (S): H 9.261 9.261 8.772 0.489 RESID 55 (G): N 108.891 108.891 106.267 2.624 RESID 55 (G): CA 45.106 45.106 45.962 -0.856 RESID 55 (G): H 7.867 7.867 7.938 -0.071 RESID 56 (K): N 119.787 119.787 120.009 -0.222 RESID 56 (K): CA 52.579 52.579 55.948 -3.369 RESID 56 (K): H 7.702 7.702 7.351 0.351 RESID 57 (P): HA 4.170 4.170 4.606 -0.436 RESID 57 (P): CA 63.485 63.485 61.191 2.294 RESID 57 (P): CB 32.245 32.245 33.164 -0.919 RESID 58 (L): HA 3.663 3.663 4.332 -0.669 RESID 58 (L): CA 52.558 52.558 54.897 -2.339 RESID 58 (L): CB 39.107 39.107 42.470 -3.363 RESID 59 (H): N 122.575 122.575 125.211 -2.636 RESID 59 (H): HA 5.292 5.292 4.641 0.651 RESID 59 (H): CA 51.334 51.334 55.175 -3.841 RESID 59 (H): CB 35.571 35.571 28.695 6.876 RESID 59 (H): H 6.567 6.567 8.726 -2.159 RESID 60 (Y): N 120.655 120.655 118.725 1.930 RESID 60 (Y): HA 4.525 4.525 4.818 -0.293 RESID 60 (Y): CA 57.055 57.055 56.567 0.488 RESID 60 (Y): CB 38.500 38.500 41.528 -3.028 RESID 60 (Y): H 8.266 8.266 7.068 1.198 RESID 61 (K): N 125.243 125.243 121.981 3.262 RESID 61 (K): HA 3.215 3.215 3.726 -0.511 RESID 61 (K): CA 58.914 58.914 57.669 1.245 RESID 61 (K): CB 32.175 32.175 32.552 -0.377 RESID 61 (K): H 5.785 5.785 8.394 -2.609 RESID 62 (D): N 122.680 122.680 119.969 2.711 RESID 62 (D): HA 4.164 4.164 4.400 -0.236 RESID 62 (D): CA 57.302 57.302 55.810 1.492 RESID 62 (D): CB 39.495 39.495 40.842 -1.347 RESID 62 (D): H 9.353 9.353 7.600 1.753 RESID 63 (S): N 114.639 114.639 117.517 -2.878 RESID 63 (S): HA 4.709 4.709 4.344 0.365 RESID 63 (S): CA 58.581 58.581 59.843 -1.262 RESID 63 (S): CB 65.438 65.438 62.201 3.237 RESID 63 (S): H 8.066 8.066 8.349 -0.283 RESID 64 (S): N 112.740 112.740 111.412 1.328 RESID 64 (S): HA 5.841 5.841 4.885 0.956 RESID 64 (S): CA 57.088 57.088 57.619 -0.531 RESID 64 (S): CB 67.033 67.033 66.409 0.624 RESID 64 (S): H 9.180 9.180 7.845 1.335 RESID 65 (F): N 124.057 124.057 122.074 1.983 RESID 65 (F): HA 5.331 5.331 5.019 0.312 RESID 65 (F): CA 55.961 55.961 57.013 -1.052 RESID 65 (F): CB 36.541 36.541 40.255 -3.714 RESID 65 (F): H 8.393 8.393 8.679 -0.286 RESID 66 (H): N 119.715 119.715 124.129 -4.414 RESID 66 (H): HA 4.673 4.673 4.517 0.156 RESID 66 (H): CA 57.298 57.298 56.301 0.997 RESID 66 (H): CB 31.650 31.650 30.188 1.462 RESID 66 (H): H 7.568 7.568 9.143 -1.575 RESID 67 (R): N 122.563 122.563 124.958 -2.395 RESID 67 (R): HA 5.053 5.053 4.223 0.830 RESID 67 (R): CA 54.809 54.809 59.103 -4.294 RESID 67 (R): CB 33.617 33.617 31.694 1.923 RESID 67 (R): H 6.920 6.920 8.534 -1.614 RESID 68 (V): N 127.173 127.173 112.102 15.071 RESID 68 (V): HA 4.456 4.456 4.504 -0.048 RESID 68 (V): CA 62.063 62.063 60.927 1.136 RESID 68 (V): CB 35.492 35.492 34.783 0.709 RESID 68 (V): H 9.270 9.270 7.572 1.698 RESID 69 (I): N 127.524 127.524 116.518 11.006 RESID 69 (I): HA 5.150 5.150 4.660 0.490 RESID 69 (I): CA 57.698 57.698 59.899 -2.201 RESID 69 (I): CB 40.369 40.369 41.631 -1.262 RESID 69 (I): H 8.759 8.759 7.938 0.821 RESID 70 (P): HA 4.325 4.325 4.949 -0.624 RESID 70 (P): CA 63.240 63.240 60.379 2.861 RESID 70 (P): CB 32.028 32.028 34.897 -2.869 RESID 71 (G): CA 45.166 45.166 45.305 -0.139 RESID 72 (F): N 119.119 119.119 123.760 -4.641 RESID 72 (F): HA 5.124 5.124 3.899 1.225 RESID 72 (F): CA 56.747 56.747 58.916 -2.169 RESID 72 (F): H 8.122 8.122 8.777 -0.655 RESID 73 (M): N 111.346 111.346 123.079 -11.733 RESID 73 (M): HA 5.215 5.215 4.143 1.072 RESID 73 (M): CA 54.949 54.949 58.492 -3.543 RESID 73 (M): CB 34.572 34.572 33.419 1.153 RESID 73 (M): H 8.034 8.034 8.095 -0.061 RESID 74 (C): N 115.076 115.076 109.334 5.742 RESID 74 (C): HA 4.834 4.834 4.791 0.043 RESID 74 (C): CA 57.075 57.075 58.869 -1.794 RESID 74 (C): CB 30.417 30.417 30.494 -0.077 RESID 74 (C): H 8.451 8.451 7.818 0.633 RESID 75 (Q): N 125.950 125.950 118.289 7.661 RESID 75 (Q): HA 5.154 5.154 4.943 0.211 RESID 75 (Q): CA 54.166 54.166 53.979 0.187 RESID 75 (Q): CB 30.580 30.580 32.274 -1.694 RESID 75 (Q): H 9.347 9.347 8.860 0.487 RESID 76 (G): N 109.779 109.779 110.701 -0.922 RESID 76 (G): CA 44.815 44.815 43.759 1.056 RESID 76 (G): H 7.139 7.139 8.313 -1.174 RESID 77 (G): N 105.815 105.815 107.007 -1.192 RESID 77 (G): CA 46.916 46.916 44.228 2.688 RESID 77 (G): H 9.445 9.445 7.306 2.139 RESID 78 (D): N 123.976 123.976 118.097 5.879 RESID 78 (D): HA 4.418 4.418 4.395 0.023 RESID 78 (D): CA 51.877 51.877 54.559 -2.682 RESID 78 (D): H 10.073 10.073 8.717 1.356 RESID 79 (F): N 116.515 116.515 117.480 -0.965 RESID 79 (F): HA 4.982 4.982 4.471 0.511 RESID 79 (F): CA 56.110 56.110 56.530 -0.420 RESID 79 (F): CB 39.314 39.314 38.028 1.286 RESID 79 (F): H 6.746 6.746 8.383 -1.637 RESID 80 (T): N 110.199 110.199 114.579 -4.380 RESID 80 (T): HA 4.682 4.682 4.163 0.519 RESID 80 (T): CA 62.309 62.309 64.889 -2.580 RESID 80 (T): CB 68.403 68.403 69.453 -1.050 RESID 80 (T): H 7.609 7.609 7.902 -0.293 RESID 81 (A): N 126.287 126.287 118.136 8.151 RESID 81 (A): HA 4.510 4.510 3.973 0.537 RESID 81 (A): CA 52.280 52.280 53.860 -1.580 RESID 81 (A): CB 20.818 20.818 19.914 0.904 RESID 81 (A): H 8.807 8.807 8.294 0.513 RESID 82 (G): N 104.706 104.706 106.874 -2.168 RESID 82 (G): CA 46.484 46.484 45.529 0.955 RESID 82 (G): H 7.315 7.315 7.694 -0.379 RESID 83 (N): N 112.987 112.987 117.685 -4.698 RESID 83 (N): HA 4.631 4.631 4.266 0.365 RESID 83 (N): CA 51.894 51.894 53.658 -1.764 RESID 83 (N): H 7.339 7.339 8.753 -1.414 RESID 84 (G): N 110.814 110.814 107.725 3.089 RESID 84 (G): CA 45.120 45.120 45.053 0.067 RESID 84 (G): H 9.683 9.683 8.172 1.511 RESID 85 (T): N 112.311 112.311 113.717 -1.406 RESID 85 (T): HA 4.428 4.428 3.986 0.442 RESID 85 (T): CA 62.541 62.541 62.498 0.043 RESID 85 (T): H 7.957 7.957 8.211 -0.254 RESID 86 (G): N 113.502 113.502 105.544 7.958 RESID 86 (G): CA 45.267 45.267 45.731 -0.464 RESID 86 (G): H 8.749 8.749 8.158 0.591 RESID 87 (G): N 109.717 109.717 108.209 1.508 RESID 87 (G): CA 43.341 43.341 43.999 -0.658 RESID 87 (G): H 8.495 8.495 7.409 1.086 RESID 88 (E): N 118.617 118.617 118.749 -0.132 RESID 88 (E): HA 4.471 4.471 4.129 0.342 RESID 88 (E): CA 56.495 56.495 56.342 0.153 RESID 88 (E): H 6.963 6.963 8.582 -1.619 RESID 89 (S): N 116.042 116.042 114.920 1.122 RESID 89 (S): HA 5.055 5.055 4.351 0.704 RESID 89 (S): CA 57.181 57.181 58.905 -1.724 RESID 89 (S): CB 68.648 68.648 63.902 4.746 RESID 89 (S): H 8.136 8.136 8.245 -0.109 RESID 90 (I): N 112.122 112.122 122.322 -10.200 RESID 90 (I): HA 3.947 3.947 4.326 -0.379 RESID 90 (I): CA 63.782 63.782 59.824 3.958 RESID 90 (I): CB 37.210 37.210 40.823 -3.613 RESID 90 (I): H 8.592 8.592 8.166 0.426 RESID 91 (Y): N 120.066 120.066 117.359 2.707 RESID 91 (Y): HA 4.663 4.663 4.132 0.531 RESID 91 (Y): CA 56.435 56.435 59.840 -3.405 RESID 91 (Y): CB 38.638 38.638 38.289 0.349 RESID 91 (Y): H 7.864 7.864 8.509 -0.645 RESID 92 (G): N 107.306 107.306 108.128 -0.822 RESID 92 (G): CA 44.446 44.446 45.410 -0.965 RESID 92 (G): H 7.268 7.268 7.321 -0.053 RESID 93 (A): N 124.504 124.504 119.707 4.797 RESID 93 (A): HA 4.243 4.243 3.907 0.336 RESID 93 (A): CA 54.687 54.687 51.950 2.737 RESID 93 (A): H 8.544 8.544 7.850 0.694 RESID 94 (K): N 113.707 113.707 118.085 -4.378 RESID 94 (K): HA 5.350 5.350 4.595 0.755 RESID 94 (K): CA 54.787 54.787 55.695 -0.908 RESID 94 (K): CB 35.549 35.549 34.973 0.576 RESID 94 (K): H 7.951 7.951 8.014 -0.063 RESID 95 (F): N 116.805 116.805 119.066 -2.261 RESID 95 (F): HA 5.069 5.069 4.775 0.294 RESID 95 (F): CA 55.568 55.568 57.976 -2.408 RESID 95 (F): CB 42.117 42.117 39.610 2.507 RESID 95 (F): H 9.117 9.117 8.354 0.763 RESID 96 (A): N 122.182 122.182 120.475 1.707 RESID 96 (A): HA 3.810 3.810 4.525 -0.715 RESID 96 (A): CA 52.337 52.337 49.552 2.785 RESID 96 (A): CB 19.438 19.438 21.413 -1.975 RESID 96 (A): H 8.426 8.426 7.560 0.866 RESID 97 (D): N 119.569 119.569 120.407 -0.838 RESID 97 (D): HA 4.243 4.243 4.672 -0.429 RESID 97 (D): CA 54.666 54.666 53.067 1.599 RESID 97 (D): CB 41.020 41.020 42.372 -1.352 RESID 97 (D): H 8.863 8.863 8.565 0.298 RESID 98 (E): N 131.204 131.204 120.369 10.835 RESID 98 (E): HA 3.821 3.821 4.294 -0.473 RESID 98 (E): CA 60.439 60.439 56.105 4.334 RESID 98 (E): CB 31.955 31.955 30.239 1.716 RESID 98 (E): H 9.329 9.329 8.408 0.921 RESID 99 (N): N 106.625 106.625 122.265 -15.640 RESID 99 (N): HA 4.153 4.153 4.497 -0.344 RESID 99 (N): CA 52.911 52.911 54.261 -1.350 RESID 99 (N): CB 39.458 39.458 38.950 0.508 RESID 99 (N): H 7.025 7.025 8.744 -1.719 RESID 100 (F): N 113.258 113.258 116.020 -2.762 RESID 100 (F): HA 5.970 5.970 4.384 1.586 RESID 100 (F): CA 55.865 55.865 57.795 -1.930 RESID 100 (F): CB 38.809 38.809 40.076 -1.267 RESID 100 (F): H 8.390 8.390 7.651 0.739 RESID 101 (I): N 120.720 120.720 119.693 1.027 RESID 101 (I): HA 3.570 3.570 4.503 -0.933 RESID 101 (I): CA 65.420 65.420 60.771 4.649 RESID 101 (I): CB 38.582 38.582 37.426 1.156 RESID 101 (I): H 8.165 8.165 8.803 -0.638 RESID 102 (K): N 116.404 116.404 118.841 -2.437 RESID 102 (K): HA 4.400 4.400 3.947 0.453 RESID 102 (K): CA 54.831 54.831 58.713 -3.882 RESID 102 (K): CB 32.079 32.079 32.334 -0.255 RESID 102 (K): H 8.371 8.371 7.964 0.407 RESID 103 (K): N 119.481 119.481 119.250 0.231 RESID 103 (K): HA 4.636 4.636 4.354 0.282 RESID 103 (K): CA 54.353 54.353 55.814 -1.461 RESID 103 (K): CB 34.482 34.482 33.402 1.080 RESID 103 (K): H 8.164 8.164 8.022 0.142 RESID 104 (H): N 122.337 122.337 121.368 0.969 RESID 104 (H): HA 4.380 4.380 4.935 -0.555 RESID 104 (H): CA 56.919 56.919 55.115 1.804 RESID 104 (H): CB 25.959 25.959 32.855 -6.896 RESID 104 (H): H 10.659 10.659 8.449 2.210 RESID 105 (T): N 110.537 110.537 117.370 -6.833 RESID 105 (T): HA 4.011 4.011 4.431 -0.420 RESID 105 (T): CA 63.274 63.274 62.899 0.375 RESID 105 (T): CB 69.557 69.557 68.582 0.975 RESID 105 (T): H 7.365 7.365 8.908 -1.543 RESID 106 (G): N 107.453 107.453 113.231 -5.778 RESID 106 (G): CA 45.888 45.888 44.276 1.612 RESID 106 (G): H 7.458 7.458 8.138 -0.680 RESID 107 (P): HA 3.800 3.800 4.539 -0.739 RESID 107 (P): CA 62.597 62.597 61.663 0.934 RESID 108 (G): CA 45.233 45.233 44.607 0.626 RESID 109 (I): N 122.328 122.328 121.127 1.201 RESID 109 (I): HA 3.999 3.999 3.801 0.198 RESID 109 (I): CA 59.490 59.490 61.574 -2.084 RESID 109 (I): H 6.757 6.757 9.015 -2.258 RESID 110 (L): N 128.166 128.166 120.680 7.486 RESID 110 (L): HA 4.962 4.962 4.616 0.346 RESID 110 (L): CA 53.455 53.455 52.209 1.246 RESID 110 (L): CB 42.714 42.714 43.096 -0.382 RESID 110 (L): H 7.724 7.724 7.427 0.297 RESID 111 (S): N 117.962 117.962 121.661 -3.699 RESID 111 (S): HA 5.363 5.363 4.489 0.874 RESID 111 (S): CA 54.986 54.986 57.182 -2.196 RESID 111 (S): CB 65.356 65.356 61.798 3.558 RESID 111 (S): H 8.367 8.367 7.981 0.386 RESID 112 (M): N 123.445 123.445 122.147 1.298 RESID 112 (M): HA 5.275 5.275 5.319 -0.044 RESID 112 (M): CA 54.014 54.014 54.592 -0.578 RESID 112 (M): CB 31.138 31.138 36.113 -4.975 RESID 112 (M): H 8.653 8.653 7.772 0.881 RESID 113 (A): N 126.755 126.755 126.195 0.560 RESID 113 (A): HA 4.220 4.220 4.656 -0.436 RESID 113 (A): CA 51.581 51.581 51.945 -0.364 RESID 113 (A): CB 19.443 19.443 20.441 -0.997 RESID 113 (A): H 8.000 8.000 8.092 -0.092 RESID 114 (N): N 114.010 114.010 122.851 -8.841 RESID 114 (N): HA 4.580 4.580 4.976 -0.396 RESID 114 (N): CA 54.074 54.074 53.889 0.185 RESID 114 (N): CB 40.572 40.572 39.730 0.842 RESID 114 (N): H 8.213 8.213 8.848 -0.635 RESID 115 (A): N 123.530 123.530 122.706 0.824 RESID 115 (A): HA 4.825 4.825 4.468 0.357 RESID 115 (A): CA 50.485 50.485 51.929 -1.444 RESID 115 (A): CB 19.271 19.271 20.725 -1.454 RESID 115 (A): H 8.798 8.798 8.273 0.525 RESID 116 (G): N 109.069 109.069 111.462 -2.393 RESID 116 (G): CA 43.576 43.576 46.593 -3.017 RESID 116 (G): H 8.029 8.029 8.776 -0.747 RESID 117 (P): HA 4.328 4.328 4.860 -0.532 RESID 117 (P): CA 63.971 63.971 61.245 2.726 RESID 118 (N): HA 4.022 4.022 4.858 -0.836 RESID 118 (N): CA 54.392 54.392 52.678 1.714 RESID 118 (N): CB 36.962 36.962 39.689 -2.727 RESID 119 (T): N 110.228 110.228 110.001 0.227 RESID 119 (T): HA 4.453 4.453 3.822 0.631 RESID 119 (T): CA 60.187 60.187 63.386 -3.199 RESID 119 (T): CB 68.919 68.919 67.360 1.559 RESID 119 (T): H 10.198 10.198 8.537 1.661 RESID 120 (N): N 120.325 120.325 118.150 2.175 RESID 120 (N): HA 4.189 4.189 4.736 -0.547 RESID 120 (N): CA 55.899 55.899 51.435 4.464 RESID 120 (N): CB 39.417 39.417 41.239 -1.822 RESID 120 (N): H 7.286 7.286 7.799 -0.513 RESID 121 (G): N 111.023 111.023 112.607 -1.584 RESID 121 (G): CA 45.676 45.676 44.683 0.993 RESID 121 (G): H 9.108 9.108 8.005 1.103 RESID 122 (S): N 117.480 117.480 113.965 3.515 RESID 122 (S): HA 4.731 4.731 4.721 0.010 RESID 122 (S): CA 57.725 57.725 56.996 0.729 RESID 122 (S): H 8.781 8.781 8.607 0.174 RESID 123 (Q): N 124.321 124.321 123.690 0.631 RESID 123 (Q): HA 5.264 5.264 4.146 1.118 RESID 123 (Q): CA 57.497 57.497 58.303 -0.806 RESID 123 (Q): CB 32.458 32.458 29.596 2.862 RESID 123 (Q): H 8.355 8.355 8.659 -0.304 RESID 124 (F): N 117.848 117.848 119.275 -1.427 RESID 124 (F): HA 5.691 5.691 4.868 0.823 RESID 124 (F): CA 55.477 55.477 56.842 -1.365 RESID 124 (F): CB 43.363 43.363 43.504 -0.141 RESID 124 (F): H 7.912 7.912 7.765 0.147 RESID 125 (F): N 116.631 116.631 117.408 -0.777 RESID 125 (F): HA 5.623 5.623 5.208 0.415 RESID 125 (F): CA 54.168 54.168 56.530 -2.362 RESID 125 (F): CB 42.562 42.562 42.124 0.438 RESID 125 (F): H 9.834 9.834 7.954 1.880 RESID 126 (I): N 118.431 118.431 116.044 2.387 RESID 126 (I): HA 4.790 4.790 5.014 -0.224 RESID 126 (I): CA 60.449 60.449 58.899 1.550 RESID 126 (I): CB 39.959 39.959 41.428 -1.470 RESID 126 (I): H 8.970 8.970 7.721 1.249 RESID 127 (C): N 125.611 125.611 117.324 8.287 RESID 127 (C): HA 4.680 4.680 4.828 -0.148 RESID 127 (C): CA 60.653 60.653 57.567 3.086 RESID 127 (C): CB 28.853 28.853 31.594 -2.741 RESID 127 (C): H 9.444 9.444 8.934 0.510 RESID 128 (T): N 115.119 115.119 121.730 -6.611 RESID 128 (T): HA 4.321 4.321 4.856 -0.535 RESID 128 (T): CA 60.918 60.918 60.576 0.342 RESID 128 (T): CB 66.905 66.905 71.471 -4.566 RESID 128 (T): H 8.977 8.977 8.954 0.023 RESID 129 (A): N 123.047 123.047 128.109 -5.062 RESID 129 (A): HA 4.370 4.370 4.508 -0.138 RESID 129 (A): CA 50.621 50.621 50.470 0.151 RESID 129 (A): CB 22.683 22.683 18.735 3.948 RESID 129 (A): H 7.635 7.635 8.731 -1.096 RESID 130 (K): N 120.192 120.192 120.370 -0.178 RESID 130 (K): HA 3.790 3.790 4.561 -0.771 RESID 130 (K): CA 58.081 58.081 55.321 2.760 RESID 130 (K): CB 32.873 32.873 34.721 -1.848 RESID 130 (K): H 8.688 8.688 7.329 1.359 RESID 131 (T): N 118.966 118.966 115.444 3.522 RESID 131 (T): HA 3.679 3.679 4.216 -0.537 RESID 131 (T): CA 57.133 57.133 62.616 -5.483 RESID 131 (T): CB 68.850 68.850 69.353 -0.503 RESID 131 (T): H 7.301 7.301 8.229 -0.928 RESID 132 (E): N 124.987 124.987 124.242 0.745 RESID 132 (E): HA 4.117 4.117 4.235 -0.118 RESID 132 (E): CA 59.307 59.307 56.419 2.888 RESID 132 (E): CB 29.049 29.049 29.225 -0.176 RESID 132 (E): H 9.183 9.183 8.735 0.448 RESID 133 (W): N 117.798 117.798 128.102 -10.304 RESID 133 (W): HA 3.398 3.398 4.327 -0.929 RESID 133 (W): CA 58.902 58.902 59.483 -0.582 RESID 133 (W): CB 27.073 27.073 29.467 -2.394 RESID 133 (W): H 7.267 7.267 8.140 -0.873 RESID 134 (L): N 119.789 119.789 114.406 5.383 RESID 134 (L): HA 4.218 4.218 4.407 -0.189 RESID 134 (L): CA 54.794 54.794 53.900 0.894 RESID 134 (L): CB 39.144 39.144 41.589 -2.445 RESID 134 (L): H 6.994 6.994 7.177 -0.183 RESID 135 (D): N 122.293 122.293 120.697 1.596 RESID 135 (D): HA 5.135 5.135 4.553 0.583 RESID 135 (D): CA 55.914 55.914 54.901 1.013 RESID 135 (D): CB 39.594 39.594 39.568 0.026 RESID 135 (D): H 7.630 7.630 7.854 -0.224 RESID 136 (G): N 110.616 110.616 106.135 4.481 RESID 136 (G): CA 45.061 45.061 46.392 -1.331 RESID 136 (G): H 9.316 9.316 7.713 1.603 RESID 137 (K): N 114.952 114.952 122.378 -7.426 RESID 137 (K): HA 4.138 4.138 4.252 -0.114 RESID 137 (K): CA 56.083 56.083 56.663 -0.580 RESID 137 (K): H 7.650 7.650 8.380 -0.730 RESID 138 (H): N 119.090 119.090 122.837 -3.747 RESID 138 (H): CA 54.594 54.594 55.724 -1.130 RESID 138 (H): CB 31.953 31.953 29.708 2.245 RESID 138 (H): H 7.610 7.610 8.428 -0.818 RESID 139 (V): N 125.400 125.400 118.993 6.407 RESID 139 (V): HA 3.290 3.290 4.523 -1.233 RESID 139 (V): CA 63.945 63.945 61.860 2.085 RESID 139 (V): CB 31.620 31.620 33.258 -1.638 RESID 139 (V): H 8.520 8.520 8.049 0.471 RESID 140 (V): N 133.172 133.172 121.014 12.158 RESID 140 (V): HA 4.270 4.270 4.636 -0.366 RESID 140 (V): CA 63.007 63.007 61.649 1.358 RESID 140 (V): CB 31.519 31.519 34.828 -3.309 RESID 140 (V): H 9.754 9.754 8.948 0.806 RESID 141 (F): N 120.233 120.233 120.741 -0.508 RESID 141 (F): HA 5.381 5.381 5.378 0.003 RESID 141 (F): CA 55.965 55.965 56.683 -0.718 RESID 141 (F): CB 42.386 42.386 40.770 1.616 RESID 141 (F): H 7.995 7.995 8.471 -0.476 RESID 142 (G): N 111.971 111.971 109.952 2.019 RESID 142 (G): CA 46.112 46.112 43.815 2.297 RESID 142 (G): H 7.080 7.080 8.068 -0.988 RESID 143 (Q): N 113.946 113.946 116.629 -2.683 RESID 143 (Q): HA 5.004 5.004 4.825 0.179 RESID 143 (Q): CA 53.756 53.756 55.931 -2.175 RESID 143 (Q): H 8.279 8.279 6.927 1.352 RESID 144 (V): N 124.876 124.876 116.303 8.573 RESID 144 (V): HA 3.939 3.939 4.510 -0.571 RESID 144 (V): CA 64.212 64.212 60.884 3.328 RESID 144 (V): CB 32.481 32.481 35.894 -3.413 RESID 144 (V): H 9.252 9.252 7.984 1.268 RESID 145 (V): N 121.603 121.603 121.241 0.362 RESID 145 (V): HA 4.604 4.604 4.131 0.473 RESID 145 (V): CA 61.560 61.560 62.214 -0.654 RESID 145 (V): CB 33.130 33.130 32.479 0.651 RESID 145 (V): H 9.148 9.148 8.583 0.565 RESID 146 (E): N 120.880 120.880 123.271 -2.391 RESID 146 (E): HA 4.686 4.686 4.608 0.078 RESID 146 (E): CA 56.387 56.387 56.031 0.356 RESID 146 (E): CB 33.504 33.504 30.535 2.969 RESID 146 (E): H 7.928 7.928 8.469 -0.541 RESID 147 (G): N 109.744 109.744 108.555 1.189 RESID 147 (G): CA 46.371 46.371 44.136 2.235 RESID 147 (G): H 8.838 8.838 7.614 1.224 RESID 148 (M): N 121.862 121.862 117.762 4.100 RESID 148 (M): HA 4.578 4.578 4.343 0.235 RESID 148 (M): CA 56.565 56.565 56.195 0.370 RESID 148 (M): H 8.979 8.979 8.524 0.455 RESID 149 (D): N 117.301 117.301 120.423 -3.122 RESID 149 (D): HA 4.316 4.316 4.319 -0.003 RESID 149 (D): CA 57.010 57.010 57.714 -0.704 RESID 149 (D): CB 39.035 39.035 40.237 -1.202 RESID 149 (D): H 9.210 9.210 8.083 1.127 RESID 150 (V): N 125.069 125.069 117.660 7.409 RESID 150 (V): HA 3.684 3.684 3.931 -0.247 RESID 150 (V): CA 65.514 65.514 65.417 0.097 RESID 150 (V): CB 31.120 31.120 30.682 0.438 RESID 150 (V): H 7.607 7.607 8.131 -0.524 RESID 151 (V): N 119.588 119.588 119.945 -0.357 RESID 151 (V): HA 3.411 3.411 4.024 -0.613 RESID 151 (V): CA 67.164 67.164 64.253 2.911 RESID 151 (V): CB 30.889 30.889 31.878 -0.989 RESID 151 (V): H 7.363 7.363 7.504 -0.141 RESID 152 (K): N 117.662 117.662 122.177 -4.515 RESID 152 (K): HA 4.198 4.198 3.817 0.381 RESID 152 (K): CA 58.629 58.629 60.220 -1.591 RESID 152 (K): CB 31.089 31.089 31.997 -0.908 RESID 152 (K): H 8.279 8.279 8.780 -0.501 RESID 153 (A): N 123.315 123.315 120.888 2.427 RESID 153 (A): HA 4.130 4.130 4.058 0.072 RESID 153 (A): CA 55.346 55.346 55.494 -0.148 RESID 153 (A): CB 17.569 17.569 18.457 -0.888 RESID 153 (A): H 7.664 7.664 7.536 0.128 RESID 154 (I): N 120.371 120.371 120.548 -0.177 RESID 154 (I): HA 3.521 3.521 3.990 -0.469 RESID 154 (I): CA 65.190 65.190 64.161 1.029 RESID 154 (I): CB 37.982 37.982 37.054 0.928 RESID 154 (I): H 7.989 7.989 7.425 0.564 RESID 155 (E): N 119.367 119.367 116.846 2.521 RESID 155 (E): HA 3.584 3.584 3.816 -0.232 RESID 155 (E): CA 59.625 59.625 60.118 -0.493 RESID 155 (E): CB 30.922 30.922 29.576 1.345 RESID 155 (E): H 8.423 8.423 7.682 0.741 RESID 156 (K): N 114.011 114.011 119.022 -5.011 RESID 156 (K): HA 4.105 4.105 4.121 -0.016 RESID 156 (K): CA 58.383 58.383 58.922 -0.539 RESID 156 (K): CB 32.791 32.791 32.873 -0.082 RESID 156 (K): H 7.310 7.310 7.574 -0.264 RESID 157 (V): N 109.681 109.681 118.066 -8.385 RESID 157 (V): HA 4.841 4.841 3.927 0.914 RESID 157 (V): CA 60.325 60.325 65.043 -4.718 RESID 157 (V): CB 31.720 31.720 31.597 0.123 RESID 157 (V): H 7.770 7.770 8.365 -0.595 RESID 158 (G): N 107.458 107.458 101.579 5.879 RESID 158 (G): CA 44.331 44.331 44.914 -0.583 RESID 158 (G): H 7.670 7.670 7.546 0.124 RESID 159 (S): N 109.688 109.688 115.716 -6.028 RESID 159 (S): HA 4.825 4.825 4.430 0.395 RESID 159 (S): CA 57.999 57.999 58.018 -0.019 RESID 159 (S): H 8.157 8.157 7.586 0.571 RESID 160 (S): N 117.254 117.254 113.619 3.635 RESID 160 (S): HA 4.307 4.307 4.710 -0.403 RESID 160 (S): CA 62.054 62.054 56.654 5.400 RESID 160 (S): CB 62.590 62.590 64.809 -2.220 RESID 160 (S): H 9.236 9.236 8.144 1.092 RESID 161 (S): N 112.921 112.921 118.152 -5.231 RESID 161 (S): HA 4.460 4.460 4.229 0.231 RESID 161 (S): CA 59.109 59.109 61.405 -2.296 RESID 161 (S): CB 64.508 64.508 62.744 1.764 RESID 161 (S): H 7.984 7.984 8.790 -0.806 RESID 162 (G): N 113.398 113.398 107.745 5.653 RESID 162 (G): CA 44.653 44.653 46.329 -1.676 RESID 162 (G): H 8.134 8.134 7.675 0.460 RESID 163 (R): N 119.560 119.560 122.882 -3.322 RESID 163 (R): HA 4.400 4.400 4.113 0.287 RESID 163 (R): CA 56.842 56.842 55.862 0.980 RESID 163 (R): H 7.347 7.347 8.400 -1.053 RESID 164 (T): N 115.715 115.715 114.049 1.666 RESID 164 (T): HA 5.132 5.132 4.799 0.333 RESID 164 (T): CA 59.491 59.491 60.292 -0.801 RESID 164 (T): CB 70.652 70.652 72.121 -1.469 RESID 164 (T): H 8.752 8.752 7.470 1.282 RESID 165 (A): N 125.138 125.138 124.082 1.056 RESID 165 (A): HA 4.240 4.240 4.488 -0.248 RESID 165 (A): CA 53.464 53.464 51.740 1.724 RESID 165 (A): CB 19.776 19.776 19.592 0.184 RESID 165 (A): H 9.426 9.426 8.450 0.976 RESID 166 (K): N 112.607 112.607 124.811 -12.204 RESID 166 (K): HA 4.504 4.504 4.113 0.391 RESID 166 (K): CA 53.398 53.398 58.603 -5.205 RESID 166 (K): CB 38.560 38.560 32.745 5.815 RESID 166 (K): H 7.267 7.267 8.163 -0.896 RESID 167 (K): N 120.513 120.513 118.347 2.166 RESID 167 (K): HA 4.061 4.061 4.432 -0.371 RESID 167 (K): CA 57.855 57.855 55.034 2.821 RESID 167 (K): CB 32.998 32.998 33.868 -0.870 RESID 167 (K): H 8.713 8.713 7.800 0.913 RESID 168 (V): N 132.743 132.743 121.294 11.449 RESID 168 (V): HA 4.884 4.884 4.003 0.881 RESID 168 (V): CA 62.093 62.093 62.617 -0.525 RESID 168 (V): CB 33.166 33.166 32.287 0.879 RESID 168 (V): H 9.300 9.300 8.365 0.935 RESID 169 (V): N 127.043 127.043 124.978 2.065 RESID 169 (V): HA 4.527 4.527 5.214 -0.687 RESID 169 (V): CA 61.389 61.389 60.519 0.870 RESID 169 (V): CB 36.611 36.611 33.412 3.199 RESID 169 (V): H 8.498 8.498 8.459 0.039 RESID 170 (V): N 127.030 127.030 124.999 2.031 RESID 170 (V): HA 4.150 4.150 4.551 -0.401 RESID 170 (V): CA 61.342 61.342 60.457 0.885 RESID 170 (V): CB 29.876 29.876 35.790 -5.914 RESID 170 (V): H 8.654 8.654 7.916 0.738 RESID 171 (E): N 131.339 131.339 127.728 3.611 RESID 171 (E): HA 4.130 4.130 4.514 -0.384 RESID 171 (E): CA 57.890 57.890 57.119 0.771 RESID 171 (E): CB 29.594 29.594 30.468 -0.874 RESID 171 (E): H 8.799 8.799 8.335 0.464 RESID 172 (D): N 112.112 112.112 128.801 -16.689 RESID 172 (D): HA 4.869 4.869 4.464 0.405 RESID 172 (D): CA 52.927 52.927 56.065 -3.138 RESID 172 (D): CB 43.913 43.913 41.412 2.501 RESID 172 (D): H 8.134 8.134 8.653 -0.519 RESID 173 (C): N 115.570 115.570 115.178 0.392 RESID 173 (C): HA 4.709 4.709 4.755 -0.046 RESID 173 (C): CA 55.263 55.263 58.573 -3.310 RESID 173 (C): CB 31.551 31.551 31.572 -0.021 RESID 173 (C): H 8.819 8.819 7.661 1.158 RESID 174 (G): N 103.485 103.485 108.925 -5.440 RESID 174 (G): CA 45.524 45.524 43.052 2.472 RESID 174 (G): H 6.757 6.757 8.556 -1.799 RESID 175 (Q): N 121.005 121.005 123.079 -2.074 RESID 175 (Q): HA 5.044 5.044 4.438 0.606 RESID 175 (Q): CA 54.865 54.865 55.738 -0.873 RESID 175 (Q): H 9.149 9.149 7.290 1.859 RESID 176 (L): N 127.098 127.098 121.037 6.061 RESID 176 (L): HA 4.579 4.579 4.565 0.014 RESID 176 (L): CA 55.403 55.403 53.510 1.893 RESID 176 (L): CB 43.872 43.872 43.538 0.334 RESID 176 (L): H 9.093 9.093 8.200 0.893 RESID 177 (S): N 120.707 120.707 123.344 -2.637 RESID 177 (S): HA 4.270 4.270 4.493 -0.223 RESID 177 (S): CA 60.298 60.298 59.826 0.472 RESID 177 (S): CB 64.203 64.203 63.755 0.448 RESID 177 (S): H 8.238 8.238 8.936 -0.698 N HA C CA CB H RESID 3 (T): 1.402 ----- ----- 0.098 0.253 0.390 RESID 7 (P): ----- 0.088 ----- -0.000 0.510 ----- RESID 8 (N): ----- ----- ----- -2.379 -1.021 ----- RESID 9 (P): ----- 0.218 ----- 0.887 -0.284 ----- RESID 10 (R): ----- 1.170 ----- -1.288 2.449 ----- RESID 11 (V): -4.604 0.769 ----- -3.087 0.264 0.809 RESID 12 (F): -6.975 1.082 ----- -0.059 1.269 0.615 RESID 13 (F): -6.590 -0.111 ----- -1.918 1.898 1.297 RESID 14 (D): 5.246 0.587 ----- 2.064 -2.302 0.208 RESID 15 (M): -4.549 0.855 ----- -2.846 -2.442 0.412 RESID 16 (S): -3.090 0.332 ----- -1.046 -1.240 1.720 RESID 17 (V): -0.147 -0.019 ----- -0.086 -0.443 0.633 RESID 18 (G): 11.863 ----- ----- 5.340 ----- 1.513 RESID 19 (G): -11.246 ----- ----- -1.234 ----- -0.202 RESID 20 (Q): 0.904 ----- ----- -3.489 ----- -1.140 RESID 21 (P): ----- -0.524 ----- 3.856 -0.195 ----- RESID 22 (A): ----- 0.725 ----- -1.679 1.843 ----- RESID 23 (G): -8.598 ----- ----- -1.375 ----- -0.832 RESID 24 (R): 2.000 1.131 ----- -1.712 ----- 0.547 RESID 25 (I): 6.981 0.100 ----- 0.174 1.115 1.197 RESID 26 (V): 2.829 0.598 ----- 0.020 -0.722 0.708 RESID 27 (M): -0.006 0.086 ----- -0.636 1.925 1.406 RESID 28 (E): -1.773 0.021 ----- -1.032 -1.351 -0.146 RESID 29 (L): -0.425 0.269 ----- -1.553 -0.554 0.040 RESID 30 (F): -0.568 0.510 ----- -3.742 -4.986 1.288 RESID 31 (A): 6.785 -0.803 ----- 3.273 -0.759 0.806 RESID 32 (D): -12.241 -0.312 ----- -1.058 -1.576 -0.084 RESID 33 (T): 2.411 0.237 ----- 0.073 2.306 -0.812 RESID 34 (T): -1.198 0.366 ----- -7.329 0.191 0.290 RESID 35 (P): ----- -0.414 ----- 5.350 -1.682 ----- RESID 36 (R): ----- -0.335 ----- 2.091 -1.282 ----- RESID 37 (T): 10.756 -0.111 ----- 1.856 1.288 1.695 RESID 38 (A): 3.539 0.173 ----- -0.555 0.236 1.227 RESID 39 (E): -3.346 0.325 ----- -1.563 -0.528 0.044 RESID 40 (N): -2.433 -0.314 ----- 0.467 1.607 -0.829 RESID 41 (F): -2.510 0.039 ----- 1.083 1.520 -0.578 RESID 42 (R): -0.559 -0.645 ----- 0.820 -0.122 1.523 RESID 43 (A): -4.842 0.323 ----- -1.443 -0.607 -0.245 RESID 44 (L): 1.411 -0.304 ----- -0.950 -0.355 -0.603 RESID 45 (C): 1.928 -0.488 ----- 2.059 0.791 0.325 RESID 46 (T): -4.600 0.342 ----- -3.182 0.481 -0.464 RESID 47 (G): 4.180 ----- ----- -2.009 ----- -0.401 RESID 48 (E): -5.967 0.418 ----- 1.145 ----- -0.705 RESID 49 (K): 0.468 0.391 ----- -3.929 -1.752 1.507 RESID 50 (G): 1.565 ----- ----- 0.756 ----- -0.916 RESID 51 (T): 7.836 -0.038 ----- 1.523 ----- 1.409 RESID 52 (G): 1.433 ----- ----- -1.364 ----- 0.109 RESID 53 (R): 1.425 -0.127 ----- 3.037 ----- 2.400 RESID 54 (S): -5.092 0.107 ----- -0.786 0.870 0.489 RESID 55 (G): 2.624 ----- ----- -0.856 ----- -0.071 RESID 56 (K): -0.222 ----- ----- -3.369 ----- 0.351 RESID 57 (P): ----- -0.436 ----- 2.294 -0.919 ----- RESID 58 (L): ----- -0.669 ----- -2.339 -3.363 ----- RESID 59 (H): -2.636 0.651 ----- -3.841 6.876 -2.159 RESID 60 (Y): 1.930 -0.293 ----- 0.488 -3.028 1.198 RESID 61 (K): 3.262 -0.511 ----- 1.245 -0.377 -2.609 RESID 62 (D): 2.711 -0.236 ----- 1.492 -1.347 1.753 RESID 63 (S): -2.878 0.365 ----- -1.262 3.237 -0.283 RESID 64 (S): 1.328 0.956 ----- -0.531 0.624 1.335 RESID 65 (F): 1.983 0.312 ----- -1.052 -3.714 -0.286 RESID 66 (H): -4.414 0.156 ----- 0.997 1.462 -1.575 RESID 67 (R): -2.395 0.830 ----- -4.294 1.923 -1.614 RESID 68 (V): 15.071 -0.048 ----- 1.136 0.709 1.698 RESID 69 (I): 11.006 0.490 ----- -2.201 -1.262 0.821 RESID 70 (P): ----- -0.624 ----- 2.861 -2.869 ----- RESID 71 (G): ----- ----- ----- -0.139 ----- ----- RESID 72 (F): -4.641 1.225 ----- -2.169 ----- -0.655 RESID 73 (M): -11.733 1.072 ----- -3.543 1.153 -0.061 RESID 74 (C): 5.742 0.043 ----- -1.794 -0.077 0.633 RESID 75 (Q): 7.661 0.211 ----- 0.187 -1.694 0.487 RESID 76 (G): -0.922 ----- ----- 1.056 ----- -1.174 RESID 77 (G): -1.192 ----- ----- 2.688 ----- 2.139 RESID 78 (D): 5.879 0.023 ----- -2.682 ----- 1.356 RESID 79 (F): -0.965 0.511 ----- -0.420 1.286 -1.637 RESID 80 (T): -4.380 0.519 ----- -2.580 -1.050 -0.293 RESID 81 (A): 8.151 0.537 ----- -1.580 0.904 0.513 RESID 82 (G): -2.168 ----- ----- 0.955 ----- -0.379 RESID 83 (N): -4.698 0.365 ----- -1.764 ----- -1.414 RESID 84 (G): 3.089 ----- ----- 0.067 ----- 1.511 RESID 85 (T): -1.406 0.442 ----- 0.043 ----- -0.254 RESID 86 (G): 7.958 ----- ----- -0.464 ----- 0.591 RESID 87 (G): 1.508 ----- ----- -0.658 ----- 1.086 RESID 88 (E): -0.132 0.342 ----- 0.153 ----- -1.619 RESID 89 (S): 1.122 0.704 ----- -1.724 4.746 -0.109 RESID 90 (I): -10.200 -0.379 ----- 3.958 -3.613 0.426 RESID 91 (Y): 2.707 0.531 ----- -3.405 0.349 -0.645 RESID 92 (G): -0.822 ----- ----- -0.965 ----- -0.053 RESID 93 (A): 4.797 0.336 ----- 2.737 ----- 0.694 RESID 94 (K): -4.378 0.755 ----- -0.908 0.576 -0.063 RESID 95 (F): -2.261 0.294 ----- -2.408 2.507 0.763 RESID 96 (A): 1.707 -0.715 ----- 2.785 -1.975 0.866 RESID 97 (D): -0.838 -0.429 ----- 1.599 -1.352 0.298 RESID 98 (E): 10.835 -0.473 ----- 4.334 1.716 0.921 RESID 99 (N): -15.640 -0.344 ----- -1.350 0.508 -1.719 RESID 100 (F): -2.762 1.586 ----- -1.930 -1.267 0.739 RESID 101 (I): 1.027 -0.933 ----- 4.649 1.156 -0.638 RESID 102 (K): -2.437 0.453 ----- -3.882 -0.255 0.407 RESID 103 (K): 0.231 0.282 ----- -1.461 1.080 0.142 RESID 104 (H): 0.969 -0.555 ----- 1.804 -6.896 2.210 RESID 105 (T): -6.833 -0.420 ----- 0.375 0.975 -1.543 RESID 106 (G): -5.778 ----- ----- 1.612 ----- -0.680 RESID 107 (P): ----- -0.739 ----- 0.934 ----- ----- RESID 108 (G): ----- ----- ----- 0.626 ----- ----- RESID 109 (I): 1.201 0.198 ----- -2.084 ----- -2.258 RESID 110 (L): 7.486 0.346 ----- 1.246 -0.382 0.297 RESID 111 (S): -3.699 0.874 ----- -2.196 3.558 0.386 RESID 112 (M): 1.298 -0.044 ----- -0.578 -4.975 0.881 RESID 113 (A): 0.560 -0.436 ----- -0.364 -0.997 -0.092 RESID 114 (N): -8.841 -0.396 ----- 0.185 0.842 -0.635 RESID 115 (A): 0.824 0.357 ----- -1.444 -1.454 0.525 RESID 116 (G): -2.393 ----- ----- -3.017 ----- -0.747 RESID 117 (P): ----- -0.532 ----- 2.726 ----- ----- RESID 118 (N): ----- -0.836 ----- 1.714 -2.727 ----- RESID 119 (T): 0.227 0.631 ----- -3.199 1.559 1.661 RESID 120 (N): 2.175 -0.547 ----- 4.464 -1.822 -0.513 RESID 121 (G): -1.584 ----- ----- 0.993 ----- 1.103 RESID 122 (S): 3.515 0.010 ----- 0.729 ----- 0.174 RESID 123 (Q): 0.631 1.118 ----- -0.806 2.862 -0.304 RESID 124 (F): -1.427 0.823 ----- -1.365 -0.141 0.147 RESID 125 (F): -0.777 0.415 ----- -2.362 0.438 1.880 RESID 126 (I): 2.387 -0.224 ----- 1.550 -1.470 1.249 RESID 127 (C): 8.287 -0.148 ----- 3.086 -2.741 0.510 RESID 128 (T): -6.611 -0.535 ----- 0.342 -4.566 0.023 RESID 129 (A): -5.062 -0.138 ----- 0.151 3.948 -1.096 RESID 130 (K): -0.178 -0.771 ----- 2.760 -1.848 1.359 RESID 131 (T): 3.522 -0.537 ----- -5.483 -0.503 -0.928 RESID 132 (E): 0.745 -0.118 ----- 2.888 -0.176 0.448 RESID 133 (W): -10.304 -0.929 ----- -0.582 -2.394 -0.873 RESID 134 (L): 5.383 -0.189 ----- 0.894 -2.445 -0.183 RESID 135 (D): 1.596 0.583 ----- 1.013 0.026 -0.224 RESID 136 (G): 4.481 ----- ----- -1.331 ----- 1.603 RESID 137 (K): -7.426 -0.114 ----- -0.580 ----- -0.730 RESID 138 (H): -3.747 ----- ----- -1.130 2.245 -0.818 RESID 139 (V): 6.407 -1.233 ----- 2.085 -1.638 0.471 RESID 140 (V): 12.158 -0.366 ----- 1.358 -3.309 0.806 RESID 141 (F): -0.508 0.003 ----- -0.718 1.616 -0.476 RESID 142 (G): 2.019 ----- ----- 2.297 ----- -0.988 RESID 143 (Q): -2.683 0.179 ----- -2.175 ----- 1.352 RESID 144 (V): 8.573 -0.571 ----- 3.328 -3.413 1.268 RESID 145 (V): 0.362 0.473 ----- -0.654 0.651 0.565 RESID 146 (E): -2.391 0.078 ----- 0.356 2.969 -0.541 RESID 147 (G): 1.189 ----- ----- 2.235 ----- 1.224 RESID 148 (M): 4.100 0.235 ----- 0.370 ----- 0.455 RESID 149 (D): -3.122 -0.003 ----- -0.704 -1.202 1.127 RESID 150 (V): 7.409 -0.247 ----- 0.097 0.438 -0.524 RESID 151 (V): -0.357 -0.613 ----- 2.911 -0.989 -0.141 RESID 152 (K): -4.515 0.381 ----- -1.591 -0.908 -0.501 RESID 153 (A): 2.427 0.072 ----- -0.148 -0.888 0.128 RESID 154 (I): -0.177 -0.469 ----- 1.029 0.928 0.564 RESID 155 (E): 2.521 -0.232 ----- -0.493 1.345 0.741 RESID 156 (K): -5.011 -0.016 ----- -0.539 -0.082 -0.264 RESID 157 (V): -8.385 0.914 ----- -4.718 0.123 -0.595 RESID 158 (G): 5.879 ----- ----- -0.583 ----- 0.124 RESID 159 (S): -6.028 0.395 ----- -0.019 ----- 0.571 RESID 160 (S): 3.635 -0.403 ----- 5.400 -2.220 1.092 RESID 161 (S): -5.231 0.231 ----- -2.296 1.764 -0.806 RESID 162 (G): 5.653 ----- ----- -1.676 ----- 0.460 RESID 163 (R): -3.322 0.287 ----- 0.980 ----- -1.053 RESID 164 (T): 1.666 0.333 ----- -0.801 -1.469 1.282 RESID 165 (A): 1.056 -0.248 ----- 1.724 0.184 0.976 RESID 166 (K): -12.204 0.391 ----- -5.205 5.815 -0.896 RESID 167 (K): 2.166 -0.371 ----- 2.821 -0.870 0.913 RESID 168 (V): 11.449 0.881 ----- -0.525 0.879 0.935 RESID 169 (V): 2.065 -0.687 ----- 0.870 3.199 0.039 RESID 170 (V): 2.031 -0.401 ----- 0.885 -5.914 0.738 RESID 171 (E): 3.611 -0.384 ----- 0.771 -0.874 0.464 RESID 172 (D): -16.689 0.405 ----- -3.138 2.501 -0.519 RESID 173 (C): 0.392 -0.046 ----- -3.310 -0.021 1.158 RESID 174 (G): -5.440 ----- ----- 2.472 ----- -1.799 RESID 175 (Q): -2.074 0.606 ----- -0.873 ----- 1.859 RESID 176 (L): 6.061 0.014 ----- 1.893 0.334 0.893 RESID 177 (S): -2.637 -0.223 ----- 0.472 0.448 -0.698 DATA CS_STAT_INFO N RMS: 5.374 ppm Count: 157 Average Difference: 0.022 +/- 5.392 ppm DATA CS_STAT_INFO HA RMS: 0.579 ppm Count: 191 Average Difference: -0.043 +/- 0.579 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: 2.216 ppm Count: 173 Average Difference: 0.178 +/- 2.215 ppm DATA CS_STAT_INFO CB RMS: 2.149 ppm Count: 126 Average Difference: 0.158 +/- 2.151 ppm DATA CS_STAT_INFO HN RMS: 0.998 ppm Count: 157 Average Difference: -0.199 +/- 0.981 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (F): N 122.249 122.249 121.172 1.077 RESID 2 (F): HA 4.730 4.730 4.507 0.223 RESID 2 (F): CA 57.735 57.735 59.148 -1.413 RESID 2 (F): CB 39.793 39.793 39.235 0.558 RESID 2 (F): H 8.379 8.379 8.238 0.141 RESID 3 (T): N 117.496 117.496 111.564 5.932 RESID 3 (T): CA 61.631 61.631 60.589 1.042 RESID 3 (T): CB 69.982 69.982 70.237 -0.255 RESID 3 (T): H 8.086 8.086 7.121 0.965 RESID 7 (P): HA 4.425 4.425 4.721 -0.296 RESID 7 (P): CA 62.500 62.500 60.914 1.586 RESID 7 (P): CB 32.050 32.050 31.017 1.033 RESID 8 (N): CA 51.400 51.400 52.017 -0.617 RESID 8 (N): CB 38.100 38.100 38.869 -0.769 RESID 9 (P): HA 4.750 4.750 4.464 0.286 RESID 9 (P): CA 63.016 63.016 62.218 0.798 RESID 9 (P): CB 33.320 33.320 31.360 1.960 RESID 10 (R): HA 5.639 5.639 4.342 1.297 RESID 10 (R): CA 54.672 54.672 55.821 -1.149 RESID 10 (R): CB 33.705 33.705 29.514 4.191 RESID 11 (V): N 115.123 115.123 122.065 -6.942 RESID 11 (V): HA 5.320 5.320 4.021 1.299 RESID 11 (V): CA 58.338 58.338 62.807 -4.469 RESID 11 (V): CB 35.714 35.714 32.773 2.942 RESID 11 (V): H 9.151 9.151 7.845 1.306 RESID 12 (F): N 116.080 116.080 123.068 -6.988 RESID 12 (F): HA 6.130 6.130 4.930 1.200 RESID 12 (F): CA 55.550 55.550 56.391 -0.841 RESID 12 (F): CB 44.022 44.022 43.294 0.728 RESID 12 (F): H 8.662 8.662 7.792 0.870 RESID 13 (F): N 116.177 116.177 123.714 -7.537 RESID 13 (F): HA 5.342 5.342 5.269 0.073 RESID 13 (F): CA 53.220 53.220 55.671 -2.451 RESID 13 (F): CB 43.845 43.845 41.778 2.067 RESID 13 (F): H 8.961 8.961 7.455 1.506 RESID 14 (D): N 124.431 124.431 118.437 5.994 RESID 14 (D): HA 5.481 5.481 5.139 0.342 RESID 14 (D): CA 54.813 54.813 52.536 2.277 RESID 14 (D): CB 41.831 41.831 44.376 -2.545 RESID 14 (D): H 9.212 9.212 8.439 0.773 RESID 15 (M): N 118.594 118.594 122.365 -3.771 RESID 15 (M): HA 5.726 5.726 4.881 0.845 RESID 15 (M): CA 52.013 52.013 54.807 -2.794 RESID 15 (M): CB 31.692 31.692 34.001 -2.309 RESID 15 (M): H 8.683 8.683 8.451 0.232 RESID 16 (S): N 118.039 118.039 121.223 -3.184 RESID 16 (S): HA 5.123 5.123 4.763 0.360 RESID 16 (S): CA 56.684 56.684 57.954 -1.270 RESID 16 (S): CB 65.897 65.897 66.656 -0.759 RESID 16 (S): H 9.728 9.728 8.127 1.601 RESID 17 (V): N 120.337 120.337 119.255 1.082 RESID 17 (V): HA 4.718 4.718 4.572 0.145 RESID 17 (V): CA 61.450 61.450 61.221 0.229 RESID 17 (V): CB 34.587 34.587 34.888 -0.300 RESID 17 (V): H 8.633 8.633 8.074 0.559 RESID 18 (G): N 118.094 118.094 103.235 14.859 RESID 18 (G): CA 47.383 47.383 41.357 6.026 RESID 18 (G): H 9.764 9.764 7.777 1.987 RESID 19 (G): N 105.454 105.454 109.481 -4.027 RESID 19 (G): CA 44.888 44.888 46.812 -1.924 RESID 19 (G): H 9.266 9.266 8.253 1.013 RESID 20 (Q): N 118.974 118.974 122.757 -3.783 RESID 20 (Q): CA 52.016 52.016 56.151 -4.135 RESID 20 (Q): H 7.397 7.397 7.911 -0.514 RESID 21 (P): HA 4.271 4.271 4.870 -0.599 RESID 21 (P): CA 64.150 64.150 59.641 4.509 RESID 21 (P): CB 32.087 32.087 33.514 -1.427 RESID 22 (A): HA 4.678 4.678 4.049 0.629 RESID 22 (A): CA 51.291 51.291 52.800 -1.509 RESID 22 (A): CB 21.050 21.050 19.196 1.854 RESID 23 (G): N 105.987 105.987 113.758 -7.771 RESID 23 (G): CA 44.068 44.068 46.090 -2.022 RESID 23 (G): H 7.679 7.679 8.656 -0.977 RESID 24 (R): N 119.803 119.803 117.175 2.628 RESID 24 (R): HA 5.618 5.618 4.381 1.237 RESID 24 (R): CA 54.707 54.707 56.158 -1.451 RESID 24 (R): H 8.166 8.166 7.628 0.538 RESID 25 (I): N 125.907 125.907 119.312 6.595 RESID 25 (I): HA 4.610 4.610 4.686 -0.076 RESID 25 (I): CA 60.707 60.707 60.085 0.622 RESID 25 (I): CB 41.638 41.638 41.086 0.553 RESID 25 (I): H 9.465 9.465 8.256 1.209 RESID 26 (V): N 126.667 126.667 121.565 5.102 RESID 26 (V): HA 4.972 4.972 4.514 0.458 RESID 26 (V): CA 61.542 61.542 61.337 0.204 RESID 26 (V): CB 33.449 33.449 34.899 -1.450 RESID 26 (V): H 8.912 8.912 8.147 0.765 RESID 27 (M): N 127.395 127.395 125.741 1.654 RESID 27 (M): HA 4.899 4.899 4.829 0.070 RESID 27 (M): CA 54.199 54.199 54.406 -0.207 RESID 27 (M): CB 36.901 36.901 34.123 2.777 RESID 27 (M): H 9.502 9.502 8.126 1.376 RESID 28 (E): N 123.887 123.887 126.432 -2.545 RESID 28 (E): HA 4.917 4.917 4.875 0.042 RESID 28 (E): CA 54.395 54.395 55.529 -1.134 RESID 28 (E): CB 32.923 32.923 33.897 -0.974 RESID 28 (E): H 8.896 8.896 8.492 0.404 RESID 29 (L): N 122.571 122.571 122.965 -0.394 RESID 29 (L): HA 4.752 4.752 4.554 0.198 RESID 29 (L): CA 51.900 51.900 52.949 -1.049 RESID 29 (L): CB 43.834 43.834 44.374 -0.540 RESID 29 (L): H 8.281 8.281 8.433 -0.152 RESID 30 (F): N 124.012 124.012 124.084 -0.072 RESID 30 (F): HA 5.112 5.112 4.576 0.536 RESID 30 (F): CA 52.997 52.997 56.813 -3.816 RESID 30 (F): CB 35.052 35.052 40.286 -5.234 RESID 30 (F): H 9.124 9.124 8.533 0.591 RESID 31 (A): N 131.163 131.163 124.108 7.055 RESID 31 (A): HA 3.890 3.890 4.485 -0.595 RESID 31 (A): CA 54.679 54.679 51.433 3.246 RESID 31 (A): CB 18.692 18.692 19.213 -0.521 RESID 31 (A): H 8.549 8.549 8.079 0.470 RESID 32 (D): N 113.866 113.866 126.927 -13.061 RESID 32 (D): HA 4.270 4.270 4.831 -0.561 RESID 32 (D): CA 55.214 55.214 55.995 -0.781 RESID 32 (D): CB 39.528 39.528 41.104 -1.576 RESID 32 (D): H 8.624 8.624 9.023 -0.399 RESID 33 (T): N 114.350 114.350 112.780 1.570 RESID 33 (T): HA 4.410 4.410 4.223 0.187 RESID 33 (T): CA 64.778 64.778 64.466 0.312 RESID 33 (T): CB 70.914 70.914 68.235 2.679 RESID 33 (T): H 7.713 7.713 8.696 -0.983 RESID 34 (T): N 111.150 111.150 111.422 -0.272 RESID 34 (T): HA 4.550 4.550 4.227 0.323 RESID 34 (T): CA 57.488 57.488 64.192 -6.704 RESID 34 (T): CB 69.615 69.615 69.569 0.046 RESID 34 (T): H 8.672 8.672 8.070 0.602 RESID 35 (P): HA 4.490 4.490 5.300 -0.810 RESID 35 (P): CA 66.051 66.051 59.769 6.282 RESID 35 (P): CB 31.400 31.400 33.172 -1.772 RESID 36 (R): HA 4.048 4.048 4.361 -0.313 RESID 36 (R): CA 60.075 60.075 58.178 1.897 RESID 36 (R): CB 29.640 29.640 30.573 -0.933 RESID 37 (T): N 123.190 123.190 112.076 11.114 RESID 37 (T): HA 4.051 4.051 4.172 -0.121 RESID 37 (T): CA 67.405 67.405 65.581 1.824 RESID 37 (T): CB 68.938 68.938 68.017 0.921 RESID 37 (T): H 10.152 10.152 8.444 1.708 RESID 38 (A): N 125.206 125.206 123.668 1.538 RESID 38 (A): HA 4.140 4.140 4.094 0.046 RESID 38 (A): CA 55.748 55.748 56.760 -1.012 RESID 38 (A): CB 18.579 18.579 18.803 -0.224 RESID 38 (A): H 9.031 9.031 7.628 1.403 RESID 39 (E): N 117.656 117.656 120.888 -3.232 RESID 39 (E): HA 4.528 4.528 4.197 0.331 RESID 39 (E): CA 58.126 58.126 59.674 -1.548 RESID 39 (E): CB 28.429 28.429 28.970 -0.541 RESID 39 (E): H 8.031 8.031 7.987 0.044 RESID 40 (N): N 115.188 115.188 117.845 -2.657 RESID 40 (N): HA 4.006 4.006 4.368 -0.362 RESID 40 (N): CA 56.750 56.750 56.095 0.655 RESID 40 (N): CB 40.005 40.005 38.410 1.595 RESID 40 (N): H 7.122 7.122 7.829 -0.707 RESID 41 (F): N 117.401 117.401 119.912 -2.511 RESID 41 (F): HA 4.080 4.080 4.046 0.034 RESID 41 (F): CA 61.836 61.836 60.777 1.059 RESID 41 (F): CB 40.068 40.068 38.612 1.456 RESID 41 (F): H 6.997 6.997 7.786 -0.789 RESID 42 (R): N 118.815 118.815 119.411 -0.596 RESID 42 (R): HA 3.663 3.663 3.946 -0.283 RESID 42 (R): CA 60.544 60.544 59.587 0.958 RESID 42 (R): CB 30.322 30.322 30.159 0.163 RESID 42 (R): H 8.964 8.964 7.466 1.498 RESID 43 (A): N 118.326 118.326 123.518 -5.192 RESID 43 (A): HA 4.130 4.130 3.779 0.351 RESID 43 (A): CA 54.383 54.383 55.690 -1.307 RESID 43 (A): CB 18.368 18.368 18.898 -0.530 RESID 43 (A): H 8.557 8.557 8.711 -0.154 RESID 44 (L): N 122.443 122.443 119.992 2.451 RESID 44 (L): HA 3.850 3.850 3.974 -0.124 RESID 44 (L): CA 56.788 56.788 57.982 -1.194 RESID 44 (L): CB 41.023 41.023 41.502 -0.479 RESID 44 (L): H 7.919 7.919 8.226 -0.307 RESID 45 (C): N 119.003 119.003 116.612 2.391 RESID 45 (C): HA 3.531 3.531 4.031 -0.500 RESID 45 (C): CA 63.917 63.917 62.001 1.916 RESID 45 (C): CB 27.008 27.008 26.493 0.515 RESID 45 (C): H 7.877 7.877 7.435 0.442 RESID 46 (T): N 107.776 107.776 112.726 -4.950 RESID 46 (T): HA 4.423 4.423 4.052 0.371 RESID 46 (T): CA 62.810 62.810 65.820 -3.010 RESID 46 (T): CB 69.512 69.512 68.647 0.865 RESID 46 (T): H 7.810 7.810 8.547 -0.737 RESID 47 (G): N 110.328 110.328 107.673 2.655 RESID 47 (G): CA 44.979 44.979 48.439 -3.460 RESID 47 (G): H 8.021 8.021 7.897 0.124 RESID 48 (E): N 116.816 116.816 119.943 -3.127 RESID 48 (E): HA 4.129 4.129 3.652 0.477 RESID 48 (E): CA 58.071 58.071 56.471 1.600 RESID 48 (E): H 7.919 7.919 8.344 -0.425 RESID 49 (K): N 119.454 119.454 119.314 0.140 RESID 49 (K): HA 4.296 4.296 3.883 0.413 RESID 49 (K): CA 54.513 54.513 58.411 -3.898 RESID 49 (K): CB 30.539 30.539 32.276 -1.737 RESID 49 (K): H 9.267 9.267 7.713 1.554 RESID 50 (G): N 106.177 106.177 104.775 1.402 RESID 50 (G): CA 45.984 45.984 45.582 0.402 RESID 50 (G): H 7.395 7.395 8.187 -0.792 RESID 51 (T): N 120.885 120.885 113.708 7.177 RESID 51 (T): HA 4.137 4.137 3.926 0.211 RESID 51 (T): CA 62.895 62.895 62.212 0.683 RESID 51 (T): H 8.619 8.619 7.554 1.065 RESID 52 (G): N 112.534 112.534 113.772 -1.238 RESID 52 (G): CA 44.276 44.276 44.037 0.239 RESID 52 (G): H 8.441 8.441 8.093 0.348 RESID 53 (R): N 125.747 125.747 122.934 2.813 RESID 53 (R): HA 4.086 4.086 4.313 -0.227 RESID 53 (R): CA 58.689 58.689 55.562 3.127 RESID 53 (R): H 10.615 10.615 8.456 2.159 RESID 54 (S): N 113.827 113.827 119.500 -5.673 RESID 54 (S): HA 4.273 4.273 4.139 0.134 RESID 54 (S): CA 59.476 59.476 60.678 -1.202 RESID 54 (S): CB 64.099 64.099 63.294 0.805 RESID 54 (S): H 9.261 9.261 8.699 0.562 RESID 55 (G): N 108.891 108.891 106.069 2.822 RESID 55 (G): CA 45.106 45.106 45.932 -0.826 RESID 55 (G): H 7.867 7.867 7.923 -0.056 RESID 56 (K): N 119.787 119.787 120.747 -0.960 RESID 56 (K): CA 52.579 52.579 56.130 -3.551 RESID 56 (K): H 7.702 7.702 7.448 0.254 RESID 57 (P): HA 4.170 4.170 4.523 -0.353 RESID 57 (P): CA 63.485 63.485 61.315 2.171 RESID 57 (P): CB 32.245 32.245 31.621 0.624 RESID 58 (L): HA 3.663 3.663 4.182 -0.519 RESID 58 (L): CA 52.558 52.558 54.870 -2.312 RESID 58 (L): CB 39.107 39.107 42.175 -3.068 RESID 59 (H): N 122.575 122.575 123.792 -1.217 RESID 59 (H): HA 5.292 5.292 4.409 0.883 RESID 59 (H): CA 51.334 51.334 55.629 -4.295 RESID 59 (H): CB 35.571 35.571 30.703 4.868 RESID 59 (H): H 6.567 6.567 7.870 -1.303 RESID 60 (Y): N 120.655 120.655 119.844 0.811 RESID 60 (Y): HA 4.525 4.525 4.733 -0.208 RESID 60 (Y): CA 57.055 57.055 57.842 -0.786 RESID 60 (Y): CB 38.500 38.500 39.916 -1.416 RESID 60 (Y): H 8.266 8.266 7.761 0.505 RESID 61 (K): N 125.243 125.243 122.457 2.786 RESID 61 (K): HA 3.215 3.215 4.109 -0.894 RESID 61 (K): CA 58.914 58.914 57.522 1.392 RESID 61 (K): CB 32.175 32.175 32.678 -0.503 RESID 61 (K): H 5.785 5.785 8.589 -2.804 RESID 62 (D): N 122.680 122.680 119.261 3.419 RESID 62 (D): HA 4.164 4.164 4.440 -0.276 RESID 62 (D): CA 57.302 57.302 55.767 1.536 RESID 62 (D): CB 39.495 39.495 40.967 -1.472 RESID 62 (D): H 9.353 9.353 8.066 1.287 RESID 63 (S): N 114.639 114.639 114.168 0.471 RESID 63 (S): HA 4.709 4.709 4.269 0.440 RESID 63 (S): CA 58.581 58.581 59.909 -1.328 RESID 63 (S): CB 65.438 65.438 61.547 3.891 RESID 63 (S): H 8.066 8.066 8.506 -0.440 RESID 64 (S): N 112.740 112.740 111.929 0.811 RESID 64 (S): HA 5.841 5.841 4.712 1.129 RESID 64 (S): CA 57.088 57.088 57.731 -0.643 RESID 64 (S): CB 67.033 67.033 66.525 0.508 RESID 64 (S): H 9.180 9.180 7.731 1.449 RESID 65 (F): N 124.057 124.057 120.716 3.341 RESID 65 (F): HA 5.331 5.331 5.039 0.292 RESID 65 (F): CA 55.961 55.961 56.468 -0.507 RESID 65 (F): CB 36.541 36.541 40.703 -4.162 RESID 65 (F): H 8.393 8.393 8.310 0.083 RESID 66 (H): N 119.715 119.715 122.283 -2.568 RESID 66 (H): HA 4.673 4.673 4.678 -0.005 RESID 66 (H): CA 57.298 57.298 55.860 1.438 RESID 66 (H): CB 31.650 31.650 29.875 1.775 RESID 66 (H): H 7.568 7.568 8.749 -1.181 RESID 67 (R): N 122.563 122.563 124.524 -1.961 RESID 67 (R): HA 5.053 5.053 4.370 0.683 RESID 67 (R): CA 54.809 54.809 58.584 -3.775 RESID 67 (R): CB 33.617 33.617 31.578 2.039 RESID 67 (R): H 6.920 6.920 8.295 -1.375 RESID 68 (V): N 127.173 127.173 118.473 8.700 RESID 68 (V): HA 4.456 4.456 4.493 -0.037 RESID 68 (V): CA 62.063 62.063 61.426 0.637 RESID 68 (V): CB 35.492 35.492 35.169 0.323 RESID 68 (V): H 9.270 9.270 7.492 1.778 RESID 69 (I): N 127.524 127.524 120.193 7.331 RESID 69 (I): HA 5.150 5.150 4.535 0.615 RESID 69 (I): CA 57.698 57.698 60.616 -2.918 RESID 69 (I): CB 40.369 40.369 38.394 1.975 RESID 69 (I): H 8.759 8.759 8.693 0.066 RESID 70 (P): HA 4.325 4.325 4.921 -0.596 RESID 70 (P): CA 63.240 63.240 60.096 3.144 RESID 70 (P): CB 32.028 32.028 33.841 -1.813 RESID 71 (G): CA 45.166 45.166 44.717 0.449 RESID 72 (F): N 119.119 119.119 123.153 -4.034 RESID 72 (F): HA 5.124 5.124 4.142 0.982 RESID 72 (F): CA 56.747 56.747 58.325 -1.578 RESID 72 (F): H 8.122 8.122 8.296 -0.174 RESID 73 (M): N 111.346 111.346 118.870 -7.524 RESID 73 (M): HA 5.215 5.215 4.827 0.388 RESID 73 (M): CA 54.949 54.949 55.713 -0.764 RESID 73 (M): CB 34.572 34.572 34.854 -0.282 RESID 73 (M): H 8.034 8.034 7.389 0.645 RESID 74 (C): N 115.076 115.076 111.557 3.519 RESID 74 (C): HA 4.834 4.834 5.088 -0.254 RESID 74 (C): CA 57.075 57.075 58.682 -1.607 RESID 74 (C): CB 30.417 30.417 31.613 -1.196 RESID 74 (C): H 8.451 8.451 7.851 0.600 RESID 75 (Q): N 125.950 125.950 117.907 8.043 RESID 75 (Q): HA 5.154 5.154 5.081 0.073 RESID 75 (Q): CA 54.166 54.166 53.305 0.861 RESID 75 (Q): CB 30.580 30.580 31.416 -0.836 RESID 75 (Q): H 9.347 9.347 8.812 0.535 RESID 76 (G): N 109.779 109.779 113.408 -3.629 RESID 76 (G): CA 44.815 44.815 43.727 1.088 RESID 76 (G): H 7.139 7.139 8.180 -1.041 RESID 77 (G): N 105.815 105.815 113.048 -7.233 RESID 77 (G): CA 46.916 46.916 45.153 1.764 RESID 77 (G): H 9.445 9.445 7.441 2.004 RESID 78 (D): N 123.976 123.976 119.985 3.991 RESID 78 (D): HA 4.418 4.418 3.957 0.461 RESID 78 (D): CA 51.877 51.877 53.010 -1.133 RESID 78 (D): H 10.073 10.073 7.076 2.997 RESID 79 (F): N 116.515 116.515 119.011 -2.496 RESID 79 (F): HA 4.982 4.982 4.678 0.304 RESID 79 (F): CA 56.110 56.110 56.964 -0.854 RESID 79 (F): CB 39.314 39.314 40.852 -1.538 RESID 79 (F): H 6.746 6.746 8.091 -1.345 RESID 80 (T): N 110.199 110.199 115.202 -5.003 RESID 80 (T): HA 4.682 4.682 4.030 0.652 RESID 80 (T): CA 62.309 62.309 63.898 -1.589 RESID 80 (T): CB 68.403 68.403 67.898 0.505 RESID 80 (T): H 7.609 7.609 8.339 -0.730 RESID 81 (A): N 126.287 126.287 118.588 7.699 RESID 81 (A): HA 4.510 4.510 3.725 0.785 RESID 81 (A): CA 52.280 52.280 53.436 -1.156 RESID 81 (A): CB 20.818 20.818 18.750 2.068 RESID 81 (A): H 8.807 8.807 6.975 1.832 RESID 82 (G): N 104.706 104.706 108.094 -3.388 RESID 82 (G): CA 46.484 46.484 45.636 0.848 RESID 82 (G): H 7.315 7.315 7.272 0.043 RESID 83 (N): N 112.987 112.987 117.778 -4.791 RESID 83 (N): HA 4.631 4.631 4.309 0.322 RESID 83 (N): CA 51.894 51.894 53.346 -1.452 RESID 83 (N): H 7.339 7.339 8.388 -1.049 RESID 84 (G): N 110.814 110.814 108.854 1.960 RESID 84 (G): CA 45.120 45.120 44.161 0.959 RESID 84 (G): H 9.683 9.683 7.860 1.823 RESID 85 (T): N 112.311 112.311 115.828 -3.517 RESID 85 (T): HA 4.428 4.428 4.013 0.415 RESID 85 (T): CA 62.541 62.541 62.851 -0.310 RESID 85 (T): H 7.957 7.957 7.848 0.109 RESID 86 (G): N 113.502 113.502 113.255 0.247 RESID 86 (G): CA 45.267 45.267 47.875 -2.608 RESID 86 (G): H 8.749 8.749 8.161 0.588 RESID 87 (G): N 109.717 109.717 106.486 3.231 RESID 87 (G): CA 43.341 43.341 44.028 -0.687 RESID 87 (G): H 8.495 8.495 7.800 0.695 RESID 88 (E): N 118.617 118.617 117.882 0.735 RESID 88 (E): HA 4.471 4.471 3.903 0.568 RESID 88 (E): CA 56.495 56.495 56.020 0.475 RESID 88 (E): H 6.963 6.963 8.060 -1.097 RESID 89 (S): N 116.042 116.042 114.603 1.439 RESID 89 (S): HA 5.055 5.055 4.302 0.753 RESID 89 (S): CA 57.181 57.181 58.123 -0.942 RESID 89 (S): CB 68.648 68.648 63.884 4.764 RESID 89 (S): H 8.136 8.136 8.030 0.106 RESID 90 (I): N 112.122 112.122 120.932 -8.810 RESID 90 (I): HA 3.947 3.947 4.324 -0.377 RESID 90 (I): CA 63.782 63.782 59.884 3.898 RESID 90 (I): CB 37.210 37.210 39.187 -1.977 RESID 90 (I): H 8.592 8.592 8.145 0.447 RESID 91 (Y): N 120.066 120.066 122.625 -2.559 RESID 91 (Y): HA 4.663 4.663 4.123 0.540 RESID 91 (Y): CA 56.435 56.435 59.908 -3.473 RESID 91 (Y): CB 38.638 38.638 38.165 0.473 RESID 91 (Y): H 7.864 7.864 8.669 -0.805 RESID 92 (G): N 107.306 107.306 108.604 -1.298 RESID 92 (G): CA 44.446 44.446 46.338 -1.892 RESID 92 (G): H 7.268 7.268 7.362 -0.094 RESID 93 (A): N 124.504 124.504 118.839 5.665 RESID 93 (A): HA 4.243 4.243 3.979 0.264 RESID 93 (A): CA 54.687 54.687 51.700 2.986 RESID 93 (A): H 8.544 8.544 8.096 0.448 RESID 94 (K): N 113.707 113.707 118.507 -4.800 RESID 94 (K): HA 5.350 5.350 4.557 0.793 RESID 94 (K): CA 54.787 54.787 55.754 -0.967 RESID 94 (K): CB 35.549 35.549 34.769 0.780 RESID 94 (K): H 7.951 7.951 7.840 0.111 RESID 95 (F): N 116.805 116.805 119.753 -2.948 RESID 95 (F): HA 5.069 5.069 4.672 0.397 RESID 95 (F): CA 55.568 55.568 57.786 -2.218 RESID 95 (F): CB 42.117 42.117 39.624 2.493 RESID 95 (F): H 9.117 9.117 8.355 0.762 RESID 96 (A): N 122.182 122.182 122.061 0.121 RESID 96 (A): HA 3.810 3.810 4.542 -0.732 RESID 96 (A): CA 52.337 52.337 49.554 2.783 RESID 96 (A): CB 19.438 19.438 20.177 -0.739 RESID 96 (A): H 8.426 8.426 7.996 0.430 RESID 97 (D): N 119.569 119.569 120.503 -0.934 RESID 97 (D): HA 4.243 4.243 4.488 -0.245 RESID 97 (D): CA 54.666 54.666 54.387 0.279 RESID 97 (D): CB 41.020 41.020 40.873 0.147 RESID 97 (D): H 8.863 8.863 8.609 0.254 RESID 98 (E): N 131.204 131.204 124.462 6.742 RESID 98 (E): HA 3.821 3.821 4.190 -0.369 RESID 98 (E): CA 60.439 60.439 56.490 3.949 RESID 98 (E): CB 31.955 31.955 30.551 1.404 RESID 98 (E): H 9.329 9.329 8.436 0.893 RESID 99 (N): N 106.625 106.625 119.724 -13.099 RESID 99 (N): HA 4.153 4.153 4.705 -0.552 RESID 99 (N): CA 52.911 52.911 53.480 -0.569 RESID 99 (N): CB 39.458 39.458 39.025 0.433 RESID 99 (N): H 7.025 7.025 8.606 -1.581 RESID 100 (F): N 113.258 113.258 121.291 -8.033 RESID 100 (F): HA 5.970 5.970 4.393 1.577 RESID 100 (F): CA 55.865 55.865 59.115 -3.250 RESID 100 (F): CB 38.809 38.809 39.695 -0.886 RESID 100 (F): H 8.390 8.390 8.427 -0.037 RESID 101 (I): N 120.720 120.720 119.186 1.534 RESID 101 (I): HA 3.570 3.570 4.649 -1.079 RESID 101 (I): CA 65.420 65.420 59.242 6.178 RESID 101 (I): CB 38.582 38.582 36.643 1.939 RESID 101 (I): H 8.165 8.165 8.622 -0.457 RESID 102 (K): N 116.404 116.404 119.886 -3.482 RESID 102 (K): HA 4.400 4.400 3.706 0.694 RESID 102 (K): CA 54.831 54.831 58.509 -3.678 RESID 102 (K): CB 32.079 32.079 32.272 -0.193 RESID 102 (K): H 8.371 8.371 7.378 0.993 RESID 103 (K): N 119.481 119.481 118.924 0.557 RESID 103 (K): HA 4.636 4.636 4.328 0.308 RESID 103 (K): CA 54.353 54.353 55.579 -1.226 RESID 103 (K): CB 34.482 34.482 33.408 1.074 RESID 103 (K): H 8.164 8.164 8.021 0.143 RESID 104 (H): N 122.337 122.337 121.085 1.252 RESID 104 (H): HA 4.380 4.380 4.689 -0.309 RESID 104 (H): CA 56.919 56.919 54.692 2.227 RESID 104 (H): CB 25.959 25.959 32.605 -6.646 RESID 104 (H): H 10.659 10.659 8.431 2.228 RESID 105 (T): N 110.537 110.537 117.174 -6.637 RESID 105 (T): HA 4.011 4.011 4.234 -0.223 RESID 105 (T): CA 63.274 63.274 63.224 0.050 RESID 105 (T): CB 69.557 69.557 66.652 2.905 RESID 105 (T): H 7.365 7.365 8.584 -1.219 RESID 106 (G): N 107.453 107.453 109.190 -1.737 RESID 106 (G): CA 45.888 45.888 46.214 -0.326 RESID 106 (G): H 7.458 7.458 8.207 -0.749 RESID 107 (P): HA 3.800 3.800 4.765 -0.965 RESID 107 (P): CA 62.597 62.597 61.493 1.104 RESID 108 (G): CA 45.233 45.233 44.634 0.599 RESID 109 (I): N 122.328 122.328 120.848 1.480 RESID 109 (I): HA 3.999 3.999 3.879 0.120 RESID 109 (I): CA 59.490 59.490 61.566 -2.076 RESID 109 (I): H 6.757 6.757 8.954 -2.197 RESID 110 (L): N 128.166 128.166 120.566 7.600 RESID 110 (L): HA 4.962 4.962 4.668 0.294 RESID 110 (L): CA 53.455 53.455 52.231 1.224 RESID 110 (L): CB 42.714 42.714 43.205 -0.491 RESID 110 (L): H 7.724 7.724 7.419 0.305 RESID 111 (S): N 117.962 117.962 121.427 -3.465 RESID 111 (S): HA 5.363 5.363 4.940 0.423 RESID 111 (S): CA 54.986 54.986 57.013 -2.027 RESID 111 (S): CB 65.356 65.356 63.204 2.152 RESID 111 (S): H 8.367 8.367 8.021 0.346 RESID 112 (M): N 123.445 123.445 119.795 3.650 RESID 112 (M): HA 5.275 5.275 5.397 -0.122 RESID 112 (M): CA 54.014 54.014 54.313 -0.299 RESID 112 (M): CB 31.138 31.138 35.336 -4.198 RESID 112 (M): H 8.653 8.653 8.262 0.391 RESID 113 (A): N 126.755 126.755 128.390 -1.635 RESID 113 (A): HA 4.220 4.220 4.782 -0.562 RESID 113 (A): CA 51.581 51.581 52.253 -0.672 RESID 113 (A): CB 19.443 19.443 20.734 -1.291 RESID 113 (A): H 8.000 8.000 8.162 -0.162 RESID 114 (N): N 114.010 114.010 121.737 -7.727 RESID 114 (N): HA 4.580 4.580 4.876 -0.296 RESID 114 (N): CA 54.074 54.074 53.794 0.280 RESID 114 (N): CB 40.572 40.572 39.500 1.072 RESID 114 (N): H 8.213 8.213 9.045 -0.832 RESID 115 (A): N 123.530 123.530 123.655 -0.125 RESID 115 (A): HA 4.825 4.825 4.396 0.429 RESID 115 (A): CA 50.485 50.485 52.132 -1.647 RESID 115 (A): CB 19.271 19.271 21.873 -2.602 RESID 115 (A): H 8.798 8.798 8.367 0.431 RESID 116 (G): N 109.069 109.069 111.369 -2.300 RESID 116 (G): CA 43.576 43.576 45.227 -1.651 RESID 116 (G): H 8.029 8.029 8.681 -0.652 RESID 117 (P): HA 4.328 4.328 4.708 -0.380 RESID 117 (P): CA 63.971 63.971 62.310 1.661 RESID 118 (N): HA 4.022 4.022 4.779 -0.757 RESID 118 (N): CA 54.392 54.392 52.854 1.538 RESID 118 (N): CB 36.962 36.962 39.286 -2.324 RESID 119 (T): N 110.228 110.228 111.226 -0.998 RESID 119 (T): HA 4.453 4.453 4.029 0.424 RESID 119 (T): CA 60.187 60.187 63.507 -3.320 RESID 119 (T): CB 68.919 68.919 67.870 1.049 RESID 119 (T): H 10.198 10.198 8.567 1.631 RESID 120 (N): N 120.325 120.325 119.087 1.238 RESID 120 (N): HA 4.189 4.189 4.682 -0.493 RESID 120 (N): CA 55.899 55.899 52.408 3.490 RESID 120 (N): CB 39.417 39.417 41.678 -2.261 RESID 120 (N): H 7.286 7.286 7.918 -0.632 RESID 121 (G): N 111.023 111.023 113.783 -2.760 RESID 121 (G): CA 45.676 45.676 44.836 0.840 RESID 121 (G): H 9.108 9.108 8.287 0.821 RESID 122 (S): N 117.480 117.480 117.250 0.230 RESID 122 (S): HA 4.731 4.731 4.672 0.059 RESID 122 (S): CA 57.725 57.725 57.491 0.234 RESID 122 (S): H 8.781 8.781 8.178 0.603 RESID 123 (Q): N 124.321 124.321 122.691 1.630 RESID 123 (Q): HA 5.264 5.264 4.054 1.210 RESID 123 (Q): CA 57.497 57.497 58.031 -0.534 RESID 123 (Q): CB 32.458 32.458 28.916 3.542 RESID 123 (Q): H 8.355 8.355 8.669 -0.314 RESID 124 (F): N 117.848 117.848 118.444 -0.596 RESID 124 (F): HA 5.691 5.691 4.608 1.083 RESID 124 (F): CA 55.477 55.477 58.789 -3.312 RESID 124 (F): CB 43.363 43.363 39.671 3.692 RESID 124 (F): H 7.912 7.912 8.089 -0.177 RESID 125 (F): N 116.631 116.631 117.033 -0.402 RESID 125 (F): HA 5.623 5.623 5.457 0.166 RESID 125 (F): CA 54.168 54.168 55.051 -0.883 RESID 125 (F): CB 42.562 42.562 42.656 -0.094 RESID 125 (F): H 9.834 9.834 7.759 2.075 RESID 126 (I): N 118.431 118.431 117.765 0.666 RESID 126 (I): HA 4.790 4.790 4.663 0.127 RESID 126 (I): CA 60.449 60.449 59.539 0.910 RESID 126 (I): CB 39.959 39.959 41.969 -2.010 RESID 126 (I): H 8.970 8.970 8.363 0.607 RESID 127 (C): N 125.611 125.611 117.940 7.671 RESID 127 (C): HA 4.680 4.680 4.982 -0.302 RESID 127 (C): CA 60.653 60.653 57.994 2.659 RESID 127 (C): CB 28.853 28.853 31.248 -2.395 RESID 127 (C): H 9.444 9.444 9.092 0.352 RESID 128 (T): N 115.119 115.119 121.177 -6.058 RESID 128 (T): HA 4.321 4.321 4.802 -0.481 RESID 128 (T): CA 60.918 60.918 61.701 -0.783 RESID 128 (T): CB 66.905 66.905 72.247 -5.342 RESID 128 (T): H 8.977 8.977 8.837 0.140 RESID 129 (A): N 123.047 123.047 126.818 -3.771 RESID 129 (A): HA 4.370 4.370 4.395 -0.025 RESID 129 (A): CA 50.621 50.621 51.111 -0.490 RESID 129 (A): CB 22.683 22.683 19.042 3.641 RESID 129 (A): H 7.635 7.635 8.811 -1.176 RESID 130 (K): N 120.192 120.192 119.706 0.486 RESID 130 (K): HA 3.790 3.790 4.654 -0.864 RESID 130 (K): CA 58.081 58.081 55.417 2.664 RESID 130 (K): CB 32.873 32.873 34.747 -1.874 RESID 130 (K): H 8.688 8.688 7.715 0.973 RESID 131 (T): N 118.966 118.966 116.324 2.642 RESID 131 (T): HA 3.679 3.679 4.170 -0.491 RESID 131 (T): CA 57.133 57.133 62.612 -5.479 RESID 131 (T): CB 68.850 68.850 69.098 -0.248 RESID 131 (T): H 7.301 7.301 8.370 -1.069 RESID 132 (E): N 124.987 124.987 120.422 4.565 RESID 132 (E): HA 4.117 4.117 3.206 0.911 RESID 132 (E): CA 59.307 59.307 54.697 4.611 RESID 132 (E): CB 29.049 29.049 30.588 -1.539 RESID 132 (E): H 9.183 9.183 8.208 0.975 RESID 133 (W): N 117.798 117.798 122.499 -4.701 RESID 133 (W): HA 3.398 3.398 4.314 -0.916 RESID 133 (W): CA 58.902 58.902 59.532 -0.631 RESID 133 (W): CB 27.073 27.073 29.166 -2.093 RESID 133 (W): H 7.267 7.267 7.598 -0.331 RESID 134 (L): N 119.789 119.789 116.284 3.505 RESID 134 (L): HA 4.218 4.218 4.105 0.113 RESID 134 (L): CA 54.794 54.794 55.866 -1.072 RESID 134 (L): CB 39.144 39.144 40.968 -1.823 RESID 134 (L): H 6.994 6.994 7.011 -0.017 RESID 135 (D): N 122.293 122.293 117.542 4.751 RESID 135 (D): HA 5.135 5.135 4.335 0.800 RESID 135 (D): CA 55.914 55.914 55.142 0.772 RESID 135 (D): CB 39.594 39.594 39.815 -0.221 RESID 135 (D): H 7.630 7.630 7.000 0.630 RESID 136 (G): N 110.616 110.616 105.236 5.380 RESID 136 (G): CA 45.061 45.061 46.500 -1.439 RESID 136 (G): H 9.316 9.316 7.144 2.172 RESID 137 (K): N 114.952 114.952 123.605 -8.653 RESID 137 (K): HA 4.138 4.138 4.110 0.028 RESID 137 (K): CA 56.083 56.083 56.382 -0.299 RESID 137 (K): H 7.650 7.650 8.484 -0.834 RESID 138 (H): N 119.090 119.090 120.521 -1.431 RESID 138 (H): CA 54.594 54.594 55.697 -1.103 RESID 138 (H): CB 31.953 31.953 29.343 2.610 RESID 138 (H): H 7.610 7.610 8.296 -0.686 RESID 139 (V): N 125.400 125.400 118.543 6.857 RESID 139 (V): HA 3.290 3.290 4.297 -1.007 RESID 139 (V): CA 63.945 63.945 61.551 2.394 RESID 139 (V): CB 31.620 31.620 33.492 -1.872 RESID 139 (V): H 8.520 8.520 7.810 0.710 RESID 140 (V): N 133.172 133.172 121.607 11.565 RESID 140 (V): HA 4.270 4.270 4.358 -0.088 RESID 140 (V): CA 63.007 63.007 61.096 1.911 RESID 140 (V): CB 31.519 31.519 34.358 -2.839 RESID 140 (V): H 9.754 9.754 8.740 1.014 RESID 141 (F): N 120.233 120.233 122.388 -2.155 RESID 141 (F): HA 5.381 5.381 5.203 0.178 RESID 141 (F): CA 55.965 55.965 56.598 -0.633 RESID 141 (F): CB 42.386 42.386 40.029 2.357 RESID 141 (F): H 7.995 7.995 8.701 -0.706 RESID 142 (G): N 111.971 111.971 109.771 2.200 RESID 142 (G): CA 46.112 46.112 43.981 2.131 RESID 142 (G): H 7.080 7.080 7.669 -0.589 RESID 143 (Q): N 113.946 113.946 115.971 -2.025 RESID 143 (Q): HA 5.004 5.004 4.871 0.133 RESID 143 (Q): CA 53.756 53.756 55.525 -1.769 RESID 143 (Q): H 8.279 8.279 6.760 1.519 RESID 144 (V): N 124.876 124.876 116.918 7.958 RESID 144 (V): HA 3.939 3.939 4.522 -0.583 RESID 144 (V): CA 64.212 64.212 60.772 3.440 RESID 144 (V): CB 32.481 32.481 36.036 -3.555 RESID 144 (V): H 9.252 9.252 7.975 1.277 RESID 145 (V): N 121.603 121.603 121.434 0.169 RESID 145 (V): HA 4.604 4.604 4.136 0.468 RESID 145 (V): CA 61.560 61.560 62.587 -1.027 RESID 145 (V): CB 33.130 33.130 32.677 0.453 RESID 145 (V): H 9.148 9.148 8.678 0.470 RESID 146 (E): N 120.880 120.880 123.326 -2.446 RESID 146 (E): HA 4.686 4.686 4.594 0.092 RESID 146 (E): CA 56.387 56.387 56.511 -0.124 RESID 146 (E): CB 33.504 33.504 30.399 3.105 RESID 146 (E): H 7.928 7.928 8.419 -0.491 RESID 147 (G): N 109.744 109.744 107.954 1.790 RESID 147 (G): CA 46.371 46.371 44.159 2.212 RESID 147 (G): H 8.838 8.838 7.562 1.276 RESID 148 (M): N 121.862 121.862 117.802 4.060 RESID 148 (M): HA 4.578 4.578 4.202 0.376 RESID 148 (M): CA 56.565 56.565 56.491 0.074 RESID 148 (M): H 8.979 8.979 8.579 0.400 RESID 149 (D): N 117.301 117.301 120.106 -2.805 RESID 149 (D): HA 4.316 4.316 4.345 -0.029 RESID 149 (D): CA 57.010 57.010 57.658 -0.648 RESID 149 (D): CB 39.035 39.035 40.270 -1.235 RESID 149 (D): H 9.210 9.210 8.077 1.133 RESID 150 (V): N 125.069 125.069 118.459 6.610 RESID 150 (V): HA 3.684 3.684 3.934 -0.250 RESID 150 (V): CA 65.514 65.514 65.438 0.076 RESID 150 (V): CB 31.120 31.120 30.936 0.184 RESID 150 (V): H 7.607 7.607 8.136 -0.529 RESID 151 (V): N 119.588 119.588 120.072 -0.484 RESID 151 (V): HA 3.411 3.411 3.965 -0.554 RESID 151 (V): CA 67.164 67.164 64.201 2.963 RESID 151 (V): CB 30.889 30.889 31.948 -1.059 RESID 151 (V): H 7.363 7.363 7.260 0.103 RESID 152 (K): N 117.662 117.662 122.026 -4.364 RESID 152 (K): HA 4.198 4.198 3.763 0.435 RESID 152 (K): CA 58.629 58.629 60.711 -2.082 RESID 152 (K): CB 31.089 31.089 32.409 -1.320 RESID 152 (K): H 8.279 8.279 8.696 -0.417 RESID 153 (A): N 123.315 123.315 120.713 2.602 RESID 153 (A): HA 4.130 4.130 4.057 0.073 RESID 153 (A): CA 55.346 55.346 55.323 0.023 RESID 153 (A): CB 17.569 17.569 18.640 -1.071 RESID 153 (A): H 7.664 7.664 7.490 0.174 RESID 154 (I): N 120.371 120.371 120.386 -0.015 RESID 154 (I): HA 3.521 3.521 3.986 -0.465 RESID 154 (I): CA 65.190 65.190 64.200 0.991 RESID 154 (I): CB 37.982 37.982 37.120 0.862 RESID 154 (I): H 7.989 7.989 7.507 0.482 RESID 155 (E): N 119.367 119.367 117.502 1.865 RESID 155 (E): HA 3.584 3.584 3.837 -0.253 RESID 155 (E): CA 59.625 59.625 60.271 -0.646 RESID 155 (E): CB 30.922 30.922 29.515 1.407 RESID 155 (E): H 8.423 8.423 8.019 0.404 RESID 156 (K): N 114.011 114.011 119.372 -5.361 RESID 156 (K): HA 4.105 4.105 4.188 -0.083 RESID 156 (K): CA 58.383 58.383 59.066 -0.683 RESID 156 (K): CB 32.791 32.791 32.888 -0.097 RESID 156 (K): H 7.310 7.310 7.673 -0.363 RESID 157 (V): N 109.681 109.681 118.466 -8.785 RESID 157 (V): HA 4.841 4.841 3.921 0.920 RESID 157 (V): CA 60.325 60.325 65.082 -4.757 RESID 157 (V): CB 31.720 31.720 31.620 0.100 RESID 157 (V): H 7.770 7.770 8.322 -0.552 RESID 158 (G): N 107.458 107.458 102.477 4.981 RESID 158 (G): CA 44.331 44.331 45.833 -1.502 RESID 158 (G): H 7.670 7.670 7.518 0.152 RESID 159 (S): N 109.688 109.688 114.704 -5.016 RESID 159 (S): HA 4.825 4.825 4.745 0.080 RESID 159 (S): CA 57.999 57.999 57.405 0.594 RESID 159 (S): H 8.157 8.157 7.659 0.498 RESID 160 (S): N 117.254 117.254 112.467 4.787 RESID 160 (S): HA 4.307 4.307 4.708 -0.401 RESID 160 (S): CA 62.054 62.054 56.564 5.490 RESID 160 (S): CB 62.590 62.590 64.936 -2.346 RESID 160 (S): H 9.236 9.236 7.837 1.399 RESID 161 (S): N 112.921 112.921 117.236 -4.315 RESID 161 (S): HA 4.460 4.460 4.247 0.213 RESID 161 (S): CA 59.109 59.109 61.833 -2.724 RESID 161 (S): CB 64.508 64.508 62.995 1.512 RESID 161 (S): H 7.984 7.984 8.821 -0.837 RESID 162 (G): N 113.398 113.398 108.247 5.151 RESID 162 (G): CA 44.653 44.653 46.627 -1.974 RESID 162 (G): H 8.134 8.134 7.977 0.157 RESID 163 (R): N 119.560 119.560 119.878 -0.318 RESID 163 (R): HA 4.400 4.400 4.095 0.305 RESID 163 (R): CA 56.842 56.842 56.335 0.507 RESID 163 (R): H 7.347 7.347 8.228 -0.881 RESID 164 (T): N 115.715 115.715 112.828 2.887 RESID 164 (T): HA 5.132 5.132 4.697 0.435 RESID 164 (T): CA 59.491 59.491 60.787 -1.296 RESID 164 (T): CB 70.652 70.652 70.815 -0.163 RESID 164 (T): H 8.752 8.752 7.902 0.850 RESID 165 (A): N 125.138 125.138 120.274 4.864 RESID 165 (A): HA 4.240 4.240 5.143 -0.903 RESID 165 (A): CA 53.464 53.464 49.583 3.881 RESID 165 (A): CB 19.776 19.776 21.623 -1.847 RESID 165 (A): H 9.426 9.426 8.136 1.290 RESID 166 (K): N 112.607 112.607 122.504 -9.897 RESID 166 (K): HA 4.504 4.504 4.102 0.402 RESID 166 (K): CA 53.398 53.398 58.370 -4.971 RESID 166 (K): CB 38.560 38.560 32.901 5.660 RESID 166 (K): H 7.267 7.267 8.663 -1.396 RESID 167 (K): N 120.513 120.513 118.237 2.276 RESID 167 (K): HA 4.061 4.061 4.526 -0.465 RESID 167 (K): CA 57.855 57.855 54.661 3.194 RESID 167 (K): CB 32.998 32.998 34.846 -1.848 RESID 167 (K): H 8.713 8.713 7.782 0.931 RESID 168 (V): N 132.743 132.743 120.853 11.890 RESID 168 (V): HA 4.884 4.884 4.073 0.811 RESID 168 (V): CA 62.093 62.093 62.265 -0.172 RESID 168 (V): CB 33.166 33.166 32.702 0.464 RESID 168 (V): H 9.300 9.300 8.334 0.966 RESID 169 (V): N 127.043 127.043 123.101 3.942 RESID 169 (V): HA 4.527 4.527 4.883 -0.356 RESID 169 (V): CA 61.389 61.389 60.938 0.451 RESID 169 (V): CB 36.611 36.611 33.034 3.577 RESID 169 (V): H 8.498 8.498 8.371 0.127 RESID 170 (V): N 127.030 127.030 125.733 1.297 RESID 170 (V): HA 4.150 4.150 4.857 -0.707 RESID 170 (V): CA 61.342 61.342 60.214 1.128 RESID 170 (V): CB 29.876 29.876 36.276 -6.400 RESID 170 (V): H 8.654 8.654 7.768 0.886 RESID 171 (E): N 131.339 131.339 122.826 8.513 RESID 171 (E): HA 4.130 4.130 4.718 -0.588 RESID 171 (E): CA 57.890 57.890 56.292 1.598 RESID 171 (E): CB 29.594 29.594 29.903 -0.309 RESID 171 (E): H 8.799 8.799 8.743 0.056 RESID 172 (D): N 112.112 112.112 126.292 -14.180 RESID 172 (D): HA 4.869 4.869 4.450 0.419 RESID 172 (D): CA 52.927 52.927 56.494 -3.567 RESID 172 (D): CB 43.913 43.913 41.507 2.406 RESID 172 (D): H 8.134 8.134 8.913 -0.779 RESID 173 (C): N 115.570 115.570 113.933 1.637 RESID 173 (C): HA 4.709 4.709 4.557 0.152 RESID 173 (C): CA 55.263 55.263 58.781 -3.518 RESID 173 (C): CB 31.551 31.551 30.212 1.339 RESID 173 (C): H 8.819 8.819 7.429 1.390 RESID 174 (G): N 103.485 103.485 108.258 -4.773 RESID 174 (G): CA 45.524 45.524 41.674 3.850 RESID 174 (G): H 6.757 6.757 8.505 -1.748 RESID 175 (Q): N 121.005 121.005 120.509 0.496 RESID 175 (Q): HA 5.044 5.044 4.282 0.762 RESID 175 (Q): CA 54.865 54.865 55.865 -1.000 RESID 175 (Q): H 9.149 9.149 7.159 1.990 RESID 176 (L): N 127.098 127.098 121.009 6.089 RESID 176 (L): HA 4.579 4.579 4.678 -0.099 RESID 176 (L): CA 55.403 55.403 53.378 2.025 RESID 176 (L): CB 43.872 43.872 43.721 0.151 RESID 176 (L): H 9.093 9.093 8.204 0.889 RESID 177 (S): N 120.707 120.707 124.118 -3.411 RESID 177 (S): HA 4.270 4.270 4.403 -0.133 RESID 177 (S): CA 60.298 60.298 59.782 0.516 RESID 177 (S): CB 64.203 64.203 63.594 0.609 RESID 177 (S): H 8.238 8.238 8.725 -0.487 N HA C CA CB H RESID 3 (T): 5.932 ----- ----- 1.042 -0.255 0.965 RESID 7 (P): ----- -0.296 ----- 1.586 1.033 ----- RESID 8 (N): ----- ----- ----- -0.617 -0.769 ----- RESID 9 (P): ----- 0.286 ----- 0.798 1.960 ----- RESID 10 (R): ----- 1.297 ----- -1.149 4.191 ----- RESID 11 (V): -6.942 1.299 ----- -4.469 2.942 1.306 RESID 12 (F): -6.988 1.200 ----- -0.841 0.728 0.870 RESID 13 (F): -7.537 0.073 ----- -2.451 2.067 1.506 RESID 14 (D): 5.994 0.342 ----- 2.277 -2.545 0.773 RESID 15 (M): -3.771 0.845 ----- -2.794 -2.309 0.232 RESID 16 (S): -3.184 0.360 ----- -1.270 -0.759 1.601 RESID 17 (V): 1.082 0.145 ----- 0.229 -0.300 0.559 RESID 18 (G): 14.859 ----- ----- 6.026 ----- 1.987 RESID 19 (G): -4.027 ----- ----- -1.924 ----- 1.013 RESID 20 (Q): -3.783 ----- ----- -4.135 ----- -0.514 RESID 21 (P): ----- -0.599 ----- 4.509 -1.427 ----- RESID 22 (A): ----- 0.629 ----- -1.509 1.854 ----- RESID 23 (G): -7.771 ----- ----- -2.022 ----- -0.977 RESID 24 (R): 2.628 1.237 ----- -1.451 ----- 0.538 RESID 25 (I): 6.595 -0.076 ----- 0.622 0.553 1.209 RESID 26 (V): 5.102 0.458 ----- 0.204 -1.450 0.765 RESID 27 (M): 1.654 0.070 ----- -0.207 2.777 1.376 RESID 28 (E): -2.545 0.042 ----- -1.134 -0.974 0.404 RESID 29 (L): -0.394 0.198 ----- -1.049 -0.540 -0.152 RESID 30 (F): -0.072 0.536 ----- -3.816 -5.234 0.591 RESID 31 (A): 7.055 -0.595 ----- 3.246 -0.521 0.470 RESID 32 (D): -13.061 -0.561 ----- -0.781 -1.576 -0.399 RESID 33 (T): 1.570 0.187 ----- 0.312 2.679 -0.983 RESID 34 (T): -0.272 0.323 ----- -6.704 0.046 0.602 RESID 35 (P): ----- -0.810 ----- 6.282 -1.772 ----- RESID 36 (R): ----- -0.313 ----- 1.897 -0.933 ----- RESID 37 (T): 11.114 -0.121 ----- 1.824 0.921 1.708 RESID 38 (A): 1.538 0.046 ----- -1.012 -0.224 1.403 RESID 39 (E): -3.232 0.331 ----- -1.548 -0.541 0.044 RESID 40 (N): -2.657 -0.362 ----- 0.655 1.595 -0.707 RESID 41 (F): -2.511 0.034 ----- 1.059 1.456 -0.789 RESID 42 (R): -0.596 -0.283 ----- 0.958 0.163 1.498 RESID 43 (A): -5.192 0.351 ----- -1.307 -0.530 -0.154 RESID 44 (L): 2.451 -0.124 ----- -1.194 -0.479 -0.307 RESID 45 (C): 2.391 -0.500 ----- 1.916 0.515 0.442 RESID 46 (T): -4.950 0.371 ----- -3.010 0.865 -0.737 RESID 47 (G): 2.655 ----- ----- -3.460 ----- 0.124 RESID 48 (E): -3.127 0.477 ----- 1.600 ----- -0.425 RESID 49 (K): 0.140 0.413 ----- -3.898 -1.737 1.554 RESID 50 (G): 1.402 ----- ----- 0.402 ----- -0.792 RESID 51 (T): 7.177 0.211 ----- 0.683 ----- 1.065 RESID 52 (G): -1.238 ----- ----- 0.239 ----- 0.348 RESID 53 (R): 2.813 -0.227 ----- 3.127 ----- 2.159 RESID 54 (S): -5.673 0.134 ----- -1.202 0.805 0.562 RESID 55 (G): 2.822 ----- ----- -0.826 ----- -0.056 RESID 56 (K): -0.960 ----- ----- -3.551 ----- 0.254 RESID 57 (P): ----- -0.353 ----- 2.171 0.624 ----- RESID 58 (L): ----- -0.519 ----- -2.312 -3.068 ----- RESID 59 (H): -1.217 0.883 ----- -4.295 4.868 -1.303 RESID 60 (Y): 0.811 -0.208 ----- -0.786 -1.416 0.505 RESID 61 (K): 2.786 -0.894 ----- 1.392 -0.503 -2.804 RESID 62 (D): 3.419 -0.276 ----- 1.536 -1.472 1.287 RESID 63 (S): 0.471 0.440 ----- -1.328 3.891 -0.440 RESID 64 (S): 0.811 1.129 ----- -0.643 0.508 1.449 RESID 65 (F): 3.341 0.292 ----- -0.507 -4.162 0.083 RESID 66 (H): -2.568 -0.005 ----- 1.438 1.775 -1.181 RESID 67 (R): -1.961 0.683 ----- -3.775 2.039 -1.375 RESID 68 (V): 8.700 -0.037 ----- 0.637 0.323 1.778 RESID 69 (I): 7.331 0.615 ----- -2.918 1.975 0.066 RESID 70 (P): ----- -0.596 ----- 3.144 -1.813 ----- RESID 71 (G): ----- ----- ----- 0.449 ----- ----- RESID 72 (F): -4.034 0.982 ----- -1.578 ----- -0.174 RESID 73 (M): -7.524 0.388 ----- -0.764 -0.282 0.645 RESID 74 (C): 3.519 -0.254 ----- -1.607 -1.196 0.600 RESID 75 (Q): 8.043 0.073 ----- 0.861 -0.836 0.535 RESID 76 (G): -3.629 ----- ----- 1.088 ----- -1.041 RESID 77 (G): -7.233 ----- ----- 1.764 ----- 2.004 RESID 78 (D): 3.991 0.461 ----- -1.133 ----- 2.997 RESID 79 (F): -2.496 0.304 ----- -0.854 -1.538 -1.345 RESID 80 (T): -5.003 0.652 ----- -1.589 0.505 -0.730 RESID 81 (A): 7.699 0.785 ----- -1.156 2.068 1.832 RESID 82 (G): -3.388 ----- ----- 0.848 ----- 0.043 RESID 83 (N): -4.791 0.322 ----- -1.452 ----- -1.049 RESID 84 (G): 1.960 ----- ----- 0.959 ----- 1.823 RESID 85 (T): -3.517 0.415 ----- -0.310 ----- 0.109 RESID 86 (G): 0.247 ----- ----- -2.608 ----- 0.588 RESID 87 (G): 3.231 ----- ----- -0.687 ----- 0.695 RESID 88 (E): 0.735 0.568 ----- 0.475 ----- -1.097 RESID 89 (S): 1.439 0.753 ----- -0.942 4.764 0.106 RESID 90 (I): -8.810 -0.377 ----- 3.898 -1.977 0.447 RESID 91 (Y): -2.559 0.540 ----- -3.473 0.473 -0.805 RESID 92 (G): -1.298 ----- ----- -1.892 ----- -0.094 RESID 93 (A): 5.665 0.264 ----- 2.986 ----- 0.448 RESID 94 (K): -4.800 0.793 ----- -0.967 0.780 0.111 RESID 95 (F): -2.948 0.397 ----- -2.218 2.493 0.762 RESID 96 (A): 0.121 -0.732 ----- 2.783 -0.739 0.430 RESID 97 (D): -0.934 -0.245 ----- 0.279 0.147 0.254 RESID 98 (E): 6.742 -0.369 ----- 3.949 1.404 0.893 RESID 99 (N): -13.099 -0.552 ----- -0.569 0.433 -1.581 RESID 100 (F): -8.033 1.577 ----- -3.250 -0.886 -0.037 RESID 101 (I): 1.534 -1.079 ----- 6.178 1.939 -0.457 RESID 102 (K): -3.482 0.694 ----- -3.678 -0.193 0.993 RESID 103 (K): 0.557 0.308 ----- -1.226 1.074 0.143 RESID 104 (H): 1.252 -0.309 ----- 2.227 -6.646 2.228 RESID 105 (T): -6.637 -0.223 ----- 0.050 2.905 -1.219 RESID 106 (G): -1.737 ----- ----- -0.326 ----- -0.749 RESID 107 (P): ----- -0.965 ----- 1.104 ----- ----- RESID 108 (G): ----- ----- ----- 0.599 ----- ----- RESID 109 (I): 1.480 0.120 ----- -2.076 ----- -2.197 RESID 110 (L): 7.600 0.294 ----- 1.224 -0.491 0.305 RESID 111 (S): -3.465 0.423 ----- -2.027 2.152 0.346 RESID 112 (M): 3.650 -0.122 ----- -0.299 -4.198 0.391 RESID 113 (A): -1.635 -0.562 ----- -0.672 -1.291 -0.162 RESID 114 (N): -7.727 -0.296 ----- 0.280 1.072 -0.832 RESID 115 (A): -0.125 0.429 ----- -1.647 -2.602 0.431 RESID 116 (G): -2.300 ----- ----- -1.651 ----- -0.652 RESID 117 (P): ----- -0.380 ----- 1.661 ----- ----- RESID 118 (N): ----- -0.757 ----- 1.538 -2.324 ----- RESID 119 (T): -0.998 0.424 ----- -3.320 1.049 1.631 RESID 120 (N): 1.238 -0.493 ----- 3.490 -2.261 -0.632 RESID 121 (G): -2.760 ----- ----- 0.840 ----- 0.821 RESID 122 (S): 0.230 0.059 ----- 0.234 ----- 0.603 RESID 123 (Q): 1.630 1.210 ----- -0.534 3.542 -0.314 RESID 124 (F): -0.596 1.083 ----- -3.312 3.692 -0.177 RESID 125 (F): -0.402 0.166 ----- -0.883 -0.094 2.075 RESID 126 (I): 0.666 0.127 ----- 0.910 -2.010 0.607 RESID 127 (C): 7.671 -0.302 ----- 2.659 -2.395 0.352 RESID 128 (T): -6.058 -0.481 ----- -0.783 -5.342 0.140 RESID 129 (A): -3.771 -0.025 ----- -0.490 3.641 -1.176 RESID 130 (K): 0.486 -0.864 ----- 2.664 -1.874 0.973 RESID 131 (T): 2.642 -0.491 ----- -5.479 -0.248 -1.069 RESID 132 (E): 4.565 0.911 ----- 4.611 -1.539 0.975 RESID 133 (W): -4.701 -0.916 ----- -0.631 -2.093 -0.331 RESID 134 (L): 3.505 0.113 ----- -1.072 -1.823 -0.017 RESID 135 (D): 4.751 0.800 ----- 0.772 -0.221 0.630 RESID 136 (G): 5.380 ----- ----- -1.439 ----- 2.172 RESID 137 (K): -8.653 0.028 ----- -0.299 ----- -0.834 RESID 138 (H): -1.431 ----- ----- -1.103 2.610 -0.686 RESID 139 (V): 6.857 -1.007 ----- 2.394 -1.872 0.710 RESID 140 (V): 11.565 -0.088 ----- 1.911 -2.839 1.014 RESID 141 (F): -2.155 0.178 ----- -0.633 2.357 -0.706 RESID 142 (G): 2.200 ----- ----- 2.131 ----- -0.589 RESID 143 (Q): -2.025 0.133 ----- -1.769 ----- 1.519 RESID 144 (V): 7.958 -0.583 ----- 3.440 -3.555 1.277 RESID 145 (V): 0.169 0.468 ----- -1.027 0.453 0.470 RESID 146 (E): -2.446 0.092 ----- -0.124 3.105 -0.491 RESID 147 (G): 1.790 ----- ----- 2.212 ----- 1.276 RESID 148 (M): 4.060 0.376 ----- 0.074 ----- 0.400 RESID 149 (D): -2.805 -0.029 ----- -0.648 -1.235 1.133 RESID 150 (V): 6.610 -0.250 ----- 0.076 0.184 -0.529 RESID 151 (V): -0.484 -0.554 ----- 2.963 -1.059 0.103 RESID 152 (K): -4.364 0.435 ----- -2.082 -1.320 -0.417 RESID 153 (A): 2.602 0.073 ----- 0.023 -1.071 0.174 RESID 154 (I): -0.015 -0.465 ----- 0.991 0.862 0.482 RESID 155 (E): 1.865 -0.253 ----- -0.646 1.407 0.404 RESID 156 (K): -5.361 -0.083 ----- -0.683 -0.097 -0.363 RESID 157 (V): -8.785 0.920 ----- -4.757 0.100 -0.552 RESID 158 (G): 4.981 ----- ----- -1.502 ----- 0.152 RESID 159 (S): -5.016 0.080 ----- 0.594 ----- 0.498 RESID 160 (S): 4.787 -0.401 ----- 5.490 -2.346 1.399 RESID 161 (S): -4.315 0.213 ----- -2.724 1.512 -0.837 RESID 162 (G): 5.151 ----- ----- -1.974 ----- 0.157 RESID 163 (R): -0.318 0.305 ----- 0.507 ----- -0.881 RESID 164 (T): 2.887 0.435 ----- -1.296 -0.163 0.850 RESID 165 (A): 4.864 -0.903 ----- 3.881 -1.847 1.290 RESID 166 (K): -9.897 0.402 ----- -4.971 5.660 -1.396 RESID 167 (K): 2.276 -0.465 ----- 3.194 -1.848 0.931 RESID 168 (V): 11.890 0.811 ----- -0.172 0.464 0.966 RESID 169 (V): 3.942 -0.356 ----- 0.451 3.577 0.127 RESID 170 (V): 1.297 -0.707 ----- 1.128 -6.400 0.886 RESID 171 (E): 8.513 -0.588 ----- 1.598 -0.309 0.056 RESID 172 (D): -14.180 0.419 ----- -3.567 2.406 -0.779 RESID 173 (C): 1.637 0.152 ----- -3.518 1.339 1.390 RESID 174 (G): -4.773 ----- ----- 3.850 ----- -1.748 RESID 175 (Q): 0.496 0.762 ----- -1.000 ----- 1.990 RESID 176 (L): 6.089 -0.099 ----- 2.025 0.151 0.889 RESID 177 (S): -3.411 -0.133 ----- 0.516 0.609 -0.487 DATA CS_STAT_INFO N RMS: 5.021 ppm Count: 157 Average Difference: -0.034 +/- 5.037 ppm DATA CS_STAT_INFO HA RMS: 0.617 ppm Count: 191 Average Difference: -0.062 +/- 0.616 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: 2.306 ppm Count: 173 Average Difference: 0.160 +/- 2.307 ppm DATA CS_STAT_INFO CB RMS: 2.194 ppm Count: 126 Average Difference: 0.030 +/- 2.202 ppm DATA CS_STAT_INFO HN RMS: 1.011 ppm Count: 157 Average Difference: -0.265 +/- 0.978 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (F): N 122.249 122.249 119.888 2.361 RESID 2 (F): HA 4.730 4.730 4.376 0.354 RESID 2 (F): CA 57.735 57.735 57.837 -0.102 RESID 2 (F): CB 39.793 39.793 39.593 0.200 RESID 2 (F): H 8.379 8.379 7.959 0.420 RESID 3 (T): N 117.496 117.496 115.547 1.949 RESID 3 (T): CA 61.631 61.631 61.575 0.056 RESID 3 (T): CB 69.982 69.982 70.505 -0.523 RESID 3 (T): H 8.086 8.086 8.572 -0.486 RESID 7 (P): HA 4.425 4.425 4.744 -0.319 RESID 7 (P): CA 62.500 62.500 61.135 1.365 RESID 7 (P): CB 32.050 32.050 33.133 -1.083 RESID 8 (N): CA 51.400 51.400 51.929 -0.529 RESID 8 (N): CB 38.100 38.100 39.237 -1.137 RESID 9 (P): HA 4.750 4.750 4.432 0.318 RESID 9 (P): CA 63.016 63.016 62.291 0.725 RESID 9 (P): CB 33.320 33.320 30.988 2.332 RESID 10 (R): HA 5.639 5.639 4.293 1.346 RESID 10 (R): CA 54.672 54.672 56.363 -1.691 RESID 10 (R): CB 33.705 33.705 30.883 2.822 RESID 11 (V): N 115.123 115.123 119.934 -4.811 RESID 11 (V): HA 5.320 5.320 4.476 0.844 RESID 11 (V): CA 58.338 58.338 61.281 -2.942 RESID 11 (V): CB 35.714 35.714 35.091 0.623 RESID 11 (V): H 9.151 9.151 8.201 0.950 RESID 12 (F): N 116.080 116.080 123.830 -7.750 RESID 12 (F): HA 6.130 6.130 5.022 1.108 RESID 12 (F): CA 55.550 55.550 55.479 0.071 RESID 12 (F): CB 44.022 44.022 42.968 1.054 RESID 12 (F): H 8.662 8.662 8.058 0.604 RESID 13 (F): N 116.177 116.177 123.570 -7.393 RESID 13 (F): HA 5.342 5.342 5.344 -0.002 RESID 13 (F): CA 53.220 53.220 55.382 -2.162 RESID 13 (F): CB 43.845 43.845 41.862 1.983 RESID 13 (F): H 8.961 8.961 7.416 1.545 RESID 14 (D): N 124.431 124.431 118.989 5.442 RESID 14 (D): HA 5.481 5.481 4.983 0.498 RESID 14 (D): CA 54.813 54.813 52.774 2.039 RESID 14 (D): CB 41.831 41.831 44.613 -2.782 RESID 14 (D): H 9.212 9.212 8.671 0.541 RESID 15 (M): N 118.594 118.594 122.745 -4.151 RESID 15 (M): HA 5.726 5.726 4.906 0.820 RESID 15 (M): CA 52.013 52.013 55.482 -3.469 RESID 15 (M): CB 31.692 31.692 34.405 -2.713 RESID 15 (M): H 8.683 8.683 8.579 0.104 RESID 16 (S): N 118.039 118.039 121.053 -3.014 RESID 16 (S): HA 5.123 5.123 4.816 0.307 RESID 16 (S): CA 56.684 56.684 58.360 -1.676 RESID 16 (S): CB 65.897 65.897 66.364 -0.467 RESID 16 (S): H 9.728 9.728 8.090 1.638 RESID 17 (V): N 120.337 120.337 119.410 0.927 RESID 17 (V): HA 4.718 4.718 4.683 0.035 RESID 17 (V): CA 61.450 61.450 61.050 0.400 RESID 17 (V): CB 34.587 34.587 35.006 -0.419 RESID 17 (V): H 8.633 8.633 8.156 0.477 RESID 18 (G): N 118.094 118.094 104.277 13.817 RESID 18 (G): CA 47.383 47.383 41.811 5.572 RESID 18 (G): H 9.764 9.764 8.956 0.808 RESID 19 (G): N 105.454 105.454 115.240 -9.786 RESID 19 (G): CA 44.888 44.888 46.675 -1.787 RESID 19 (G): H 9.266 9.266 8.986 0.280 RESID 20 (Q): N 118.974 118.974 116.459 2.515 RESID 20 (Q): CA 52.016 52.016 55.583 -3.567 RESID 20 (Q): H 7.397 7.397 8.264 -0.867 RESID 21 (P): HA 4.271 4.271 4.860 -0.589 RESID 21 (P): CA 64.150 64.150 60.011 4.139 RESID 21 (P): CB 32.087 32.087 31.123 0.964 RESID 22 (A): HA 4.678 4.678 4.198 0.480 RESID 22 (A): CA 51.291 51.291 52.453 -1.162 RESID 22 (A): CB 21.050 21.050 19.503 1.548 RESID 23 (G): N 105.987 105.987 113.426 -7.439 RESID 23 (G): CA 44.068 44.068 45.305 -1.237 RESID 23 (G): H 7.679 7.679 8.590 -0.911 RESID 24 (R): N 119.803 119.803 118.139 1.664 RESID 24 (R): HA 5.618 5.618 4.442 1.176 RESID 24 (R): CA 54.707 54.707 56.437 -1.730 RESID 24 (R): H 8.166 8.166 7.724 0.442 RESID 25 (I): N 125.907 125.907 118.989 6.918 RESID 25 (I): HA 4.610 4.610 4.538 0.072 RESID 25 (I): CA 60.707 60.707 60.573 0.134 RESID 25 (I): CB 41.638 41.638 40.553 1.085 RESID 25 (I): H 9.465 9.465 8.244 1.221 RESID 26 (V): N 126.667 126.667 122.867 3.800 RESID 26 (V): HA 4.972 4.972 4.341 0.631 RESID 26 (V): CA 61.542 61.542 61.619 -0.077 RESID 26 (V): CB 33.449 33.449 33.939 -0.490 RESID 26 (V): H 8.912 8.912 8.225 0.687 RESID 27 (M): N 127.395 127.395 126.891 0.504 RESID 27 (M): HA 4.899 4.899 4.827 0.072 RESID 27 (M): CA 54.199 54.199 54.258 -0.059 RESID 27 (M): CB 36.901 36.901 34.316 2.585 RESID 27 (M): H 9.502 9.502 8.010 1.492 RESID 28 (E): N 123.887 123.887 125.858 -1.971 RESID 28 (E): HA 4.917 4.917 4.886 0.031 RESID 28 (E): CA 54.395 54.395 55.410 -1.015 RESID 28 (E): CB 32.923 32.923 34.081 -1.158 RESID 28 (E): H 8.896 8.896 8.674 0.222 RESID 29 (L): N 122.571 122.571 122.344 0.227 RESID 29 (L): HA 4.752 4.752 4.470 0.282 RESID 29 (L): CA 51.900 51.900 53.443 -1.543 RESID 29 (L): CB 43.834 43.834 44.455 -0.620 RESID 29 (L): H 8.281 8.281 8.521 -0.240 RESID 30 (F): N 124.012 124.012 124.478 -0.466 RESID 30 (F): HA 5.112 5.112 4.581 0.531 RESID 30 (F): CA 52.997 52.997 56.539 -3.542 RESID 30 (F): CB 35.052 35.052 40.357 -5.305 RESID 30 (F): H 9.124 9.124 7.884 1.240 RESID 31 (A): N 131.163 131.163 123.951 7.212 RESID 31 (A): HA 3.890 3.890 4.422 -0.532 RESID 31 (A): CA 54.679 54.679 51.496 3.183 RESID 31 (A): CB 18.692 18.692 19.275 -0.583 RESID 31 (A): H 8.549 8.549 7.822 0.727 RESID 32 (D): N 113.866 113.866 125.463 -11.597 RESID 32 (D): HA 4.270 4.270 4.622 -0.352 RESID 32 (D): CA 55.214 55.214 55.960 -0.746 RESID 32 (D): CB 39.528 39.528 41.187 -1.659 RESID 32 (D): H 8.624 8.624 8.896 -0.272 RESID 33 (T): N 114.350 114.350 112.832 1.518 RESID 33 (T): HA 4.410 4.410 4.208 0.202 RESID 33 (T): CA 64.778 64.778 64.617 0.161 RESID 33 (T): CB 70.914 70.914 68.261 2.653 RESID 33 (T): H 7.713 7.713 8.500 -0.787 RESID 34 (T): N 111.150 111.150 112.816 -1.666 RESID 34 (T): HA 4.550 4.550 4.163 0.387 RESID 34 (T): CA 57.488 57.488 64.569 -7.081 RESID 34 (T): CB 69.615 69.615 69.480 0.135 RESID 34 (T): H 8.672 8.672 8.053 0.619 RESID 35 (P): HA 4.490 4.490 5.068 -0.578 RESID 35 (P): CA 66.051 66.051 60.421 5.630 RESID 35 (P): CB 31.400 31.400 33.279 -1.879 RESID 36 (R): HA 4.048 4.048 4.514 -0.466 RESID 36 (R): CA 60.075 60.075 57.629 2.446 RESID 36 (R): CB 29.640 29.640 30.951 -1.311 RESID 37 (T): N 123.190 123.190 111.602 11.588 RESID 37 (T): HA 4.051 4.051 4.267 -0.216 RESID 37 (T): CA 67.405 67.405 64.708 2.697 RESID 37 (T): CB 68.938 68.938 67.431 1.506 RESID 37 (T): H 10.152 10.152 8.527 1.625 RESID 38 (A): N 125.206 125.206 124.726 0.480 RESID 38 (A): HA 4.140 4.140 3.995 0.145 RESID 38 (A): CA 55.748 55.748 56.290 -0.542 RESID 38 (A): CB 18.579 18.579 18.454 0.125 RESID 38 (A): H 9.031 9.031 7.563 1.468 RESID 39 (E): N 117.656 117.656 120.516 -2.860 RESID 39 (E): HA 4.528 4.528 4.282 0.246 RESID 39 (E): CA 58.126 58.126 59.422 -1.296 RESID 39 (E): CB 28.429 28.429 28.863 -0.434 RESID 39 (E): H 8.031 8.031 7.838 0.193 RESID 40 (N): N 115.188 115.188 116.729 -1.541 RESID 40 (N): HA 4.006 4.006 4.292 -0.286 RESID 40 (N): CA 56.750 56.750 56.521 0.229 RESID 40 (N): CB 40.005 40.005 38.343 1.662 RESID 40 (N): H 7.122 7.122 8.028 -0.906 RESID 41 (F): N 117.401 117.401 118.627 -1.226 RESID 41 (F): HA 4.080 4.080 4.015 0.065 RESID 41 (F): CA 61.836 61.836 60.831 1.005 RESID 41 (F): CB 40.068 40.068 38.055 2.013 RESID 41 (F): H 6.997 6.997 7.704 -0.707 RESID 42 (R): N 118.815 118.815 119.280 -0.465 RESID 42 (R): HA 3.663 3.663 4.089 -0.426 RESID 42 (R): CA 60.544 60.544 59.061 1.483 RESID 42 (R): CB 30.322 30.322 30.376 -0.054 RESID 42 (R): H 8.964 8.964 7.257 1.707 RESID 43 (A): N 118.326 118.326 123.251 -4.925 RESID 43 (A): HA 4.130 4.130 3.826 0.304 RESID 43 (A): CA 54.383 54.383 55.645 -1.262 RESID 43 (A): CB 18.368 18.368 18.880 -0.511 RESID 43 (A): H 8.557 8.557 8.770 -0.213 RESID 44 (L): N 122.443 122.443 120.853 1.590 RESID 44 (L): HA 3.850 3.850 4.128 -0.278 RESID 44 (L): CA 56.788 56.788 57.708 -0.920 RESID 44 (L): CB 41.023 41.023 41.383 -0.360 RESID 44 (L): H 7.919 7.919 8.359 -0.440 RESID 45 (C): N 119.003 119.003 117.063 1.940 RESID 45 (C): HA 3.531 3.531 4.266 -0.735 RESID 45 (C): CA 63.917 63.917 61.707 2.210 RESID 45 (C): CB 27.008 27.008 25.993 1.015 RESID 45 (C): H 7.877 7.877 7.406 0.471 RESID 46 (T): N 107.776 107.776 111.153 -3.377 RESID 46 (T): HA 4.423 4.423 4.155 0.268 RESID 46 (T): CA 62.810 62.810 65.620 -2.809 RESID 46 (T): CB 69.512 69.512 68.416 1.096 RESID 46 (T): H 7.810 7.810 8.420 -0.610 RESID 47 (G): N 110.328 110.328 106.342 3.986 RESID 47 (G): CA 44.979 44.979 47.330 -2.351 RESID 47 (G): H 8.021 8.021 8.269 -0.248 RESID 48 (E): N 116.816 116.816 122.118 -5.302 RESID 48 (E): HA 4.129 4.129 3.764 0.365 RESID 48 (E): CA 58.071 58.071 56.913 1.157 RESID 48 (E): H 7.919 7.919 8.484 -0.565 RESID 49 (K): N 119.454 119.454 119.031 0.423 RESID 49 (K): HA 4.296 4.296 3.962 0.334 RESID 49 (K): CA 54.513 54.513 58.304 -3.791 RESID 49 (K): CB 30.539 30.539 32.036 -1.497 RESID 49 (K): H 9.267 9.267 7.680 1.587 RESID 50 (G): N 106.177 106.177 105.558 0.619 RESID 50 (G): CA 45.984 45.984 45.174 0.810 RESID 50 (G): H 7.395 7.395 8.328 -0.933 RESID 51 (T): N 120.885 120.885 113.256 7.629 RESID 51 (T): HA 4.137 4.137 4.149 -0.012 RESID 51 (T): CA 62.895 62.895 61.424 1.471 RESID 51 (T): H 8.619 8.619 7.161 1.458 RESID 52 (G): N 112.534 112.534 110.776 1.758 RESID 52 (G): CA 44.276 44.276 46.279 -2.003 RESID 52 (G): H 8.441 8.441 8.240 0.201 RESID 53 (R): N 125.747 125.747 124.345 1.402 RESID 53 (R): HA 4.086 4.086 4.222 -0.136 RESID 53 (R): CA 58.689 58.689 55.573 3.116 RESID 53 (R): H 10.615 10.615 8.108 2.507 RESID 54 (S): N 113.827 113.827 118.876 -5.049 RESID 54 (S): HA 4.273 4.273 4.163 0.110 RESID 54 (S): CA 59.476 59.476 60.518 -1.042 RESID 54 (S): CB 64.099 64.099 63.186 0.913 RESID 54 (S): H 9.261 9.261 8.768 0.493 RESID 55 (G): N 108.891 108.891 105.679 3.212 RESID 55 (G): CA 45.106 45.106 45.736 -0.630 RESID 55 (G): H 7.867 7.867 7.886 -0.019 RESID 56 (K): N 119.787 119.787 121.961 -2.174 RESID 56 (K): CA 52.579 52.579 55.902 -3.323 RESID 56 (K): H 7.702 7.702 7.452 0.250 RESID 57 (P): HA 4.170 4.170 4.617 -0.447 RESID 57 (P): CA 63.485 63.485 61.241 2.244 RESID 57 (P): CB 32.245 32.245 33.084 -0.839 RESID 58 (L): HA 3.663 3.663 4.362 -0.699 RESID 58 (L): CA 52.558 52.558 55.122 -2.564 RESID 58 (L): CB 39.107 39.107 42.329 -3.222 RESID 59 (H): N 122.575 122.575 121.816 0.759 RESID 59 (H): HA 5.292 5.292 4.693 0.599 RESID 59 (H): CA 51.334 51.334 55.371 -4.037 RESID 59 (H): CB 35.571 35.571 29.792 5.779 RESID 59 (H): H 6.567 6.567 8.492 -1.925 RESID 60 (Y): N 120.655 120.655 118.098 2.557 RESID 60 (Y): HA 4.525 4.525 5.054 -0.529 RESID 60 (Y): CA 57.055 57.055 56.974 0.081 RESID 60 (Y): CB 38.500 38.500 39.913 -1.413 RESID 60 (Y): H 8.266 8.266 7.462 0.804 RESID 61 (K): N 125.243 125.243 123.399 1.844 RESID 61 (K): HA 3.215 3.215 3.891 -0.676 RESID 61 (K): CA 58.914 58.914 55.427 3.487 RESID 61 (K): CB 32.175 32.175 32.943 -0.768 RESID 61 (K): H 5.785 5.785 8.198 -2.413 RESID 62 (D): N 122.680 122.680 119.933 2.747 RESID 62 (D): HA 4.164 4.164 4.458 -0.294 RESID 62 (D): CA 57.302 57.302 55.965 1.337 RESID 62 (D): CB 39.495 39.495 40.951 -1.456 RESID 62 (D): H 9.353 9.353 7.803 1.550 RESID 63 (S): N 114.639 114.639 116.799 -2.160 RESID 63 (S): HA 4.709 4.709 4.381 0.328 RESID 63 (S): CA 58.581 58.581 59.390 -0.809 RESID 63 (S): CB 65.438 65.438 62.600 2.838 RESID 63 (S): H 8.066 8.066 8.615 -0.549 RESID 64 (S): N 112.740 112.740 112.677 0.063 RESID 64 (S): HA 5.841 5.841 4.457 1.384 RESID 64 (S): CA 57.088 57.088 58.656 -1.568 RESID 64 (S): CB 67.033 67.033 65.016 2.017 RESID 64 (S): H 9.180 9.180 7.951 1.229 RESID 65 (F): N 124.057 124.057 119.572 4.485 RESID 65 (F): HA 5.331 5.331 4.851 0.480 RESID 65 (F): CA 55.961 55.961 57.202 -1.241 RESID 65 (F): CB 36.541 36.541 40.764 -4.223 RESID 65 (F): H 8.393 8.393 7.923 0.470 RESID 66 (H): N 119.715 119.715 123.475 -3.760 RESID 66 (H): HA 4.673 4.673 4.664 0.009 RESID 66 (H): CA 57.298 57.298 56.404 0.894 RESID 66 (H): CB 31.650 31.650 30.560 1.090 RESID 66 (H): H 7.568 7.568 8.948 -1.380 RESID 67 (R): N 122.563 122.563 124.355 -1.792 RESID 67 (R): HA 5.053 5.053 4.413 0.640 RESID 67 (R): CA 54.809 54.809 57.958 -3.149 RESID 67 (R): CB 33.617 33.617 32.598 1.019 RESID 67 (R): H 6.920 6.920 8.376 -1.456 RESID 68 (V): N 127.173 127.173 117.741 9.432 RESID 68 (V): HA 4.456 4.456 4.661 -0.205 RESID 68 (V): CA 62.063 62.063 60.701 1.362 RESID 68 (V): CB 35.492 35.492 35.137 0.355 RESID 68 (V): H 9.270 9.270 7.494 1.776 RESID 69 (I): N 127.524 127.524 119.176 8.348 RESID 69 (I): HA 5.150 5.150 4.507 0.643 RESID 69 (I): CA 57.698 57.698 60.162 -2.464 RESID 69 (I): CB 40.369 40.369 37.511 2.858 RESID 69 (I): H 8.759 8.759 8.691 0.068 RESID 70 (P): HA 4.325 4.325 4.693 -0.368 RESID 70 (P): CA 63.240 63.240 61.371 1.869 RESID 70 (P): CB 32.028 32.028 31.991 0.037 RESID 71 (G): CA 45.166 45.166 45.141 0.025 RESID 72 (F): N 119.119 119.119 123.204 -4.085 RESID 72 (F): HA 5.124 5.124 3.966 1.158 RESID 72 (F): CA 56.747 56.747 58.826 -2.079 RESID 72 (F): H 8.122 8.122 8.403 -0.281 RESID 73 (M): N 111.346 111.346 123.065 -11.719 RESID 73 (M): HA 5.215 5.215 4.238 0.977 RESID 73 (M): CA 54.949 54.949 58.652 -3.703 RESID 73 (M): CB 34.572 34.572 33.450 1.122 RESID 73 (M): H 8.034 8.034 8.152 -0.118 RESID 74 (C): N 115.076 115.076 109.253 5.823 RESID 74 (C): HA 4.834 4.834 4.989 -0.155 RESID 74 (C): CA 57.075 57.075 58.905 -1.830 RESID 74 (C): CB 30.417 30.417 30.513 -0.096 RESID 74 (C): H 8.451 8.451 7.735 0.716 RESID 75 (Q): N 125.950 125.950 118.930 7.020 RESID 75 (Q): HA 5.154 5.154 4.888 0.266 RESID 75 (Q): CA 54.166 54.166 54.939 -0.773 RESID 75 (Q): CB 30.580 30.580 32.530 -1.950 RESID 75 (Q): H 9.347 9.347 8.540 0.807 RESID 76 (G): N 109.779 109.779 114.170 -4.391 RESID 76 (G): CA 44.815 44.815 44.364 0.451 RESID 76 (G): H 7.139 7.139 8.318 -1.179 RESID 77 (G): N 105.815 105.815 110.326 -4.511 RESID 77 (G): CA 46.916 46.916 43.709 3.207 RESID 77 (G): H 9.445 9.445 7.594 1.851 RESID 78 (D): N 123.976 123.976 119.087 4.889 RESID 78 (D): HA 4.418 4.418 4.358 0.060 RESID 78 (D): CA 51.877 51.877 54.639 -2.761 RESID 78 (D): H 10.073 10.073 8.620 1.453 RESID 79 (F): N 116.515 116.515 118.279 -1.764 RESID 79 (F): HA 4.982 4.982 4.474 0.508 RESID 79 (F): CA 56.110 56.110 56.983 -0.874 RESID 79 (F): CB 39.314 39.314 38.222 1.092 RESID 79 (F): H 6.746 6.746 8.400 -1.654 RESID 80 (T): N 110.199 110.199 113.336 -3.137 RESID 80 (T): HA 4.682 4.682 3.772 0.910 RESID 80 (T): CA 62.309 62.309 64.694 -2.385 RESID 80 (T): CB 68.403 68.403 68.614 -0.211 RESID 80 (T): H 7.609 7.609 7.547 0.062 RESID 81 (A): N 126.287 126.287 117.371 8.916 RESID 81 (A): HA 4.510 4.510 3.943 0.567 RESID 81 (A): CA 52.280 52.280 53.613 -1.333 RESID 81 (A): CB 20.818 20.818 19.855 0.963 RESID 81 (A): H 8.807 8.807 8.140 0.667 RESID 82 (G): N 104.706 104.706 107.245 -2.539 RESID 82 (G): CA 46.484 46.484 45.128 1.356 RESID 82 (G): H 7.315 7.315 7.067 0.248 RESID 83 (N): N 112.987 112.987 117.568 -4.581 RESID 83 (N): HA 4.631 4.631 4.339 0.292 RESID 83 (N): CA 51.894 51.894 53.494 -1.600 RESID 83 (N): H 7.339 7.339 8.663 -1.324 RESID 84 (G): N 110.814 110.814 108.254 2.560 RESID 84 (G): CA 45.120 45.120 44.446 0.674 RESID 84 (G): H 9.683 9.683 7.781 1.902 RESID 85 (T): N 112.311 112.311 113.883 -1.572 RESID 85 (T): HA 4.428 4.428 3.982 0.446 RESID 85 (T): CA 62.541 62.541 62.498 0.043 RESID 85 (T): H 7.957 7.957 8.164 -0.207 RESID 86 (G): N 113.502 113.502 109.416 4.086 RESID 86 (G): CA 45.267 45.267 46.547 -1.280 RESID 86 (G): H 8.749 8.749 8.417 0.332 RESID 87 (G): N 109.717 109.717 108.902 0.815 RESID 87 (G): CA 43.341 43.341 43.957 -0.616 RESID 87 (G): H 8.495 8.495 7.658 0.837 RESID 88 (E): N 118.617 118.617 118.387 0.230 RESID 88 (E): HA 4.471 4.471 4.168 0.303 RESID 88 (E): CA 56.495 56.495 56.178 0.317 RESID 88 (E): H 6.963 6.963 8.378 -1.415 RESID 89 (S): N 116.042 116.042 114.788 1.254 RESID 89 (S): HA 5.055 5.055 4.355 0.700 RESID 89 (S): CA 57.181 57.181 58.553 -1.371 RESID 89 (S): CB 68.648 68.648 63.977 4.671 RESID 89 (S): H 8.136 8.136 8.266 -0.130 RESID 90 (I): N 112.122 112.122 120.917 -8.795 RESID 90 (I): HA 3.947 3.947 4.318 -0.371 RESID 90 (I): CA 63.782 63.782 59.188 4.594 RESID 90 (I): CB 37.210 37.210 39.032 -1.822 RESID 90 (I): H 8.592 8.592 8.279 0.313 RESID 91 (Y): N 120.066 120.066 122.894 -2.828 RESID 91 (Y): HA 4.663 4.663 4.181 0.482 RESID 91 (Y): CA 56.435 56.435 59.516 -3.081 RESID 91 (Y): CB 38.638 38.638 38.206 0.432 RESID 91 (Y): H 7.864 7.864 8.480 -0.616 RESID 92 (G): N 107.306 107.306 109.140 -1.834 RESID 92 (G): CA 44.446 44.446 46.666 -2.220 RESID 92 (G): H 7.268 7.268 7.437 -0.169 RESID 93 (A): N 124.504 124.504 118.935 5.569 RESID 93 (A): HA 4.243 4.243 4.036 0.207 RESID 93 (A): CA 54.687 54.687 51.667 3.020 RESID 93 (A): H 8.544 8.544 8.161 0.383 RESID 94 (K): N 113.707 113.707 118.354 -4.647 RESID 94 (K): HA 5.350 5.350 4.425 0.925 RESID 94 (K): CA 54.787 54.787 55.383 -0.596 RESID 94 (K): CB 35.549 35.549 34.657 0.892 RESID 94 (K): H 7.951 7.951 7.726 0.225 RESID 95 (F): N 116.805 116.805 119.670 -2.865 RESID 95 (F): HA 5.069 5.069 4.434 0.635 RESID 95 (F): CA 55.568 55.568 57.262 -1.694 RESID 95 (F): CB 42.117 42.117 39.749 2.368 RESID 95 (F): H 9.117 9.117 8.089 1.028 RESID 96 (A): N 122.182 122.182 124.197 -2.015 RESID 96 (A): HA 3.810 3.810 4.418 -0.608 RESID 96 (A): CA 52.337 52.337 50.847 1.490 RESID 96 (A): CB 19.438 19.438 22.044 -2.606 RESID 96 (A): H 8.426 8.426 9.393 -0.967 RESID 97 (D): N 119.569 119.569 121.177 -1.608 RESID 97 (D): HA 4.243 4.243 4.716 -0.473 RESID 97 (D): CA 54.666 54.666 53.624 1.042 RESID 97 (D): CB 41.020 41.020 41.324 -0.304 RESID 97 (D): H 8.863 8.863 8.580 0.283 RESID 98 (E): N 131.204 131.204 122.474 8.730 RESID 98 (E): HA 3.821 3.821 4.250 -0.429 RESID 98 (E): CA 60.439 60.439 57.226 3.213 RESID 98 (E): CB 31.955 31.955 30.122 1.833 RESID 98 (E): H 9.329 9.329 8.505 0.824 RESID 99 (N): N 106.625 106.625 122.839 -16.214 RESID 99 (N): HA 4.153 4.153 4.620 -0.467 RESID 99 (N): CA 52.911 52.911 54.354 -1.443 RESID 99 (N): CB 39.458 39.458 39.195 0.263 RESID 99 (N): H 7.025 7.025 8.573 -1.548 RESID 100 (F): N 113.258 113.258 117.602 -4.344 RESID 100 (F): HA 5.970 5.970 4.616 1.354 RESID 100 (F): CA 55.865 55.865 57.301 -1.436 RESID 100 (F): CB 38.809 38.809 40.709 -1.900 RESID 100 (F): H 8.390 8.390 8.233 0.157 RESID 101 (I): N 120.720 120.720 121.171 -0.451 RESID 101 (I): HA 3.570 3.570 4.492 -0.922 RESID 101 (I): CA 65.420 65.420 61.320 4.100 RESID 101 (I): CB 38.582 38.582 38.248 0.334 RESID 101 (I): H 8.165 8.165 8.599 -0.434 RESID 102 (K): N 116.404 116.404 119.158 -2.754 RESID 102 (K): HA 4.400 4.400 3.971 0.429 RESID 102 (K): CA 54.831 54.831 57.881 -3.050 RESID 102 (K): CB 32.079 32.079 32.207 -0.128 RESID 102 (K): H 8.371 8.371 7.740 0.631 RESID 103 (K): N 119.481 119.481 119.886 -0.405 RESID 103 (K): HA 4.636 4.636 4.204 0.432 RESID 103 (K): CA 54.353 54.353 56.178 -1.825 RESID 103 (K): CB 34.482 34.482 33.026 1.456 RESID 103 (K): H 8.164 8.164 8.021 0.143 RESID 104 (H): N 122.337 122.337 120.330 2.007 RESID 104 (H): HA 4.380 4.380 4.751 -0.371 RESID 104 (H): CA 56.919 56.919 54.567 2.352 RESID 104 (H): CB 25.959 25.959 32.549 -6.590 RESID 104 (H): H 10.659 10.659 8.349 2.310 RESID 105 (T): N 110.537 110.537 117.505 -6.968 RESID 105 (T): HA 4.011 4.011 4.426 -0.415 RESID 105 (T): CA 63.274 63.274 63.205 0.070 RESID 105 (T): CB 69.557 69.557 68.573 0.984 RESID 105 (T): H 7.365 7.365 8.769 -1.404 RESID 106 (G): N 107.453 107.453 110.586 -3.133 RESID 106 (G): CA 45.888 45.888 45.041 0.847 RESID 106 (G): H 7.458 7.458 8.049 -0.591 RESID 107 (P): HA 3.800 3.800 4.687 -0.887 RESID 107 (P): CA 62.597 62.597 62.120 0.477 RESID 108 (G): CA 45.233 45.233 44.296 0.937 RESID 109 (I): N 122.328 122.328 120.562 1.766 RESID 109 (I): HA 3.999 3.999 3.803 0.196 RESID 109 (I): CA 59.490 59.490 61.594 -2.104 RESID 109 (I): H 6.757 6.757 8.847 -2.090 RESID 110 (L): N 128.166 128.166 120.349 7.817 RESID 110 (L): HA 4.962 4.962 4.623 0.339 RESID 110 (L): CA 53.455 53.455 52.290 1.165 RESID 110 (L): CB 42.714 42.714 43.076 -0.362 RESID 110 (L): H 7.724 7.724 7.402 0.322 RESID 111 (S): N 117.962 117.962 120.517 -2.555 RESID 111 (S): HA 5.363 5.363 4.545 0.818 RESID 111 (S): CA 54.986 54.986 57.110 -2.124 RESID 111 (S): CB 65.356 65.356 62.239 3.117 RESID 111 (S): H 8.367 8.367 7.901 0.466 RESID 112 (M): N 123.445 123.445 119.975 3.470 RESID 112 (M): HA 5.275 5.275 5.008 0.267 RESID 112 (M): CA 54.014 54.014 53.937 0.077 RESID 112 (M): CB 31.138 31.138 34.493 -3.355 RESID 112 (M): H 8.653 8.653 7.881 0.772 RESID 113 (A): N 126.755 126.755 127.032 -0.277 RESID 113 (A): HA 4.220 4.220 4.889 -0.669 RESID 113 (A): CA 51.581 51.581 51.757 -0.176 RESID 113 (A): CB 19.443 19.443 19.639 -0.196 RESID 113 (A): H 8.000 8.000 8.755 -0.755 RESID 114 (N): N 114.010 114.010 122.266 -8.256 RESID 114 (N): HA 4.580 4.580 4.900 -0.320 RESID 114 (N): CA 54.074 54.074 53.667 0.407 RESID 114 (N): CB 40.572 40.572 39.539 1.033 RESID 114 (N): H 8.213 8.213 8.900 -0.687 RESID 115 (A): N 123.530 123.530 122.290 1.240 RESID 115 (A): HA 4.825 4.825 4.403 0.422 RESID 115 (A): CA 50.485 50.485 51.357 -0.872 RESID 115 (A): CB 19.271 19.271 19.979 -0.708 RESID 115 (A): H 8.798 8.798 8.018 0.780 RESID 116 (G): N 109.069 109.069 110.214 -1.145 RESID 116 (G): CA 43.576 43.576 46.612 -3.036 RESID 116 (G): H 8.029 8.029 8.826 -0.797 RESID 117 (P): HA 4.328 4.328 4.786 -0.458 RESID 117 (P): CA 63.971 63.971 61.534 2.437 RESID 118 (N): HA 4.022 4.022 4.750 -0.728 RESID 118 (N): CA 54.392 54.392 52.735 1.657 RESID 118 (N): CB 36.962 36.962 39.302 -2.340 RESID 119 (T): N 110.228 110.228 111.135 -0.907 RESID 119 (T): HA 4.453 4.453 4.038 0.415 RESID 119 (T): CA 60.187 60.187 63.687 -3.500 RESID 119 (T): CB 68.919 68.919 67.831 1.088 RESID 119 (T): H 10.198 10.198 8.670 1.528 RESID 120 (N): N 120.325 120.325 117.874 2.451 RESID 120 (N): HA 4.189 4.189 4.866 -0.677 RESID 120 (N): CA 55.899 55.899 52.085 3.814 RESID 120 (N): CB 39.417 39.417 41.379 -1.962 RESID 120 (N): H 7.286 7.286 8.127 -0.841 RESID 121 (G): N 111.023 111.023 114.097 -3.074 RESID 121 (G): CA 45.676 45.676 44.964 0.712 RESID 121 (G): H 9.108 9.108 8.434 0.674 RESID 122 (S): N 117.480 117.480 115.460 2.020 RESID 122 (S): HA 4.731 4.731 4.671 0.060 RESID 122 (S): CA 57.725 57.725 57.875 -0.150 RESID 122 (S): H 8.781 8.781 8.407 0.374 RESID 123 (Q): N 124.321 124.321 122.418 1.903 RESID 123 (Q): HA 5.264 5.264 3.931 1.333 RESID 123 (Q): CA 57.497 57.497 57.966 -0.469 RESID 123 (Q): CB 32.458 32.458 28.981 3.477 RESID 123 (Q): H 8.355 8.355 8.375 -0.020 RESID 124 (F): N 117.848 117.848 119.593 -1.745 RESID 124 (F): HA 5.691 5.691 4.612 1.079 RESID 124 (F): CA 55.477 55.477 59.290 -3.813 RESID 124 (F): CB 43.363 43.363 39.615 3.748 RESID 124 (F): H 7.912 7.912 8.039 -0.127 RESID 125 (F): N 116.631 116.631 118.376 -1.745 RESID 125 (F): HA 5.623 5.623 5.603 0.020 RESID 125 (F): CA 54.168 54.168 55.851 -1.683 RESID 125 (F): CB 42.562 42.562 42.543 0.019 RESID 125 (F): H 9.834 9.834 7.745 2.089 RESID 126 (I): N 118.431 118.431 116.102 2.329 RESID 126 (I): HA 4.790 4.790 5.322 -0.532 RESID 126 (I): CA 60.449 60.449 58.585 1.864 RESID 126 (I): CB 39.959 39.959 41.681 -1.722 RESID 126 (I): H 8.970 8.970 7.941 1.029 RESID 127 (C): N 125.611 125.611 117.226 8.385 RESID 127 (C): HA 4.680 4.680 4.868 -0.188 RESID 127 (C): CA 60.653 60.653 57.584 3.068 RESID 127 (C): CB 28.853 28.853 31.635 -2.782 RESID 127 (C): H 9.444 9.444 8.635 0.809 RESID 128 (T): N 115.119 115.119 121.620 -6.501 RESID 128 (T): HA 4.321 4.321 4.883 -0.562 RESID 128 (T): CA 60.918 60.918 60.204 0.714 RESID 128 (T): CB 66.905 66.905 71.275 -4.370 RESID 128 (T): H 8.977 8.977 9.082 -0.105 RESID 129 (A): N 123.047 123.047 127.973 -4.926 RESID 129 (A): HA 4.370 4.370 4.360 0.010 RESID 129 (A): CA 50.621 50.621 50.850 -0.229 RESID 129 (A): CB 22.683 22.683 18.904 3.780 RESID 129 (A): H 7.635 7.635 8.806 -1.171 RESID 130 (K): N 120.192 120.192 121.314 -1.122 RESID 130 (K): HA 3.790 3.790 4.444 -0.654 RESID 130 (K): CA 58.081 58.081 55.500 2.581 RESID 130 (K): CB 32.873 32.873 34.672 -1.799 RESID 130 (K): H 8.688 8.688 7.387 1.301 RESID 131 (T): N 118.966 118.966 114.043 4.923 RESID 131 (T): HA 3.679 3.679 4.291 -0.612 RESID 131 (T): CA 57.133 57.133 62.621 -5.488 RESID 131 (T): CB 68.850 68.850 68.908 -0.058 RESID 131 (T): H 7.301 7.301 8.373 -1.072 RESID 132 (E): N 124.987 124.987 120.585 4.402 RESID 132 (E): HA 4.117 4.117 4.269 -0.152 RESID 132 (E): CA 59.307 59.307 54.560 4.747 RESID 132 (E): CB 29.049 29.049 31.941 -2.892 RESID 132 (E): H 9.183 9.183 7.854 1.329 RESID 133 (W): N 117.798 117.798 120.898 -3.100 RESID 133 (W): HA 3.398 3.398 4.755 -1.357 RESID 133 (W): CA 58.902 58.902 58.851 0.051 RESID 133 (W): CB 27.073 27.073 30.280 -3.207 RESID 133 (W): H 7.267 7.267 8.029 -0.762 RESID 134 (L): N 119.789 119.789 117.617 2.172 RESID 134 (L): HA 4.218 4.218 4.363 -0.145 RESID 134 (L): CA 54.794 54.794 55.740 -0.946 RESID 134 (L): CB 39.144 39.144 41.368 -2.224 RESID 134 (L): H 6.994 6.994 7.445 -0.451 RESID 135 (D): N 122.293 122.293 122.811 -0.518 RESID 135 (D): HA 5.135 5.135 4.332 0.803 RESID 135 (D): CA 55.914 55.914 56.217 -0.303 RESID 135 (D): CB 39.594 39.594 39.998 -0.404 RESID 135 (D): H 7.630 7.630 6.627 1.003 RESID 136 (G): N 110.616 110.616 105.131 5.485 RESID 136 (G): CA 45.061 45.061 45.102 -0.041 RESID 136 (G): H 9.316 9.316 7.723 1.593 RESID 137 (K): N 114.952 114.952 118.912 -3.960 RESID 137 (K): HA 4.138 4.138 3.938 0.200 RESID 137 (K): CA 56.083 56.083 57.215 -1.132 RESID 137 (K): H 7.650 7.650 7.689 -0.039 RESID 138 (H): N 119.090 119.090 118.475 0.615 RESID 138 (H): CA 54.594 54.594 55.359 -0.765 RESID 138 (H): CB 31.953 31.953 29.556 2.397 RESID 138 (H): H 7.610 7.610 7.247 0.363 RESID 139 (V): N 125.400 125.400 121.194 4.206 RESID 139 (V): HA 3.290 3.290 4.503 -1.213 RESID 139 (V): CA 63.945 63.945 62.069 1.877 RESID 139 (V): CB 31.620 31.620 32.548 -0.928 RESID 139 (V): H 8.520 8.520 8.669 -0.149 RESID 140 (V): N 133.172 133.172 120.999 12.173 RESID 140 (V): HA 4.270 4.270 4.212 0.058 RESID 140 (V): CA 63.007 63.007 62.145 0.862 RESID 140 (V): CB 31.519 31.519 32.905 -1.386 RESID 140 (V): H 9.754 9.754 8.209 1.545 RESID 141 (F): N 120.233 120.233 124.127 -3.894 RESID 141 (F): HA 5.381 5.381 5.040 0.341 RESID 141 (F): CA 55.965 55.965 56.707 -0.742 RESID 141 (F): CB 42.386 42.386 41.604 0.782 RESID 141 (F): H 7.995 7.995 8.590 -0.595 RESID 142 (G): N 111.971 111.971 112.496 -0.525 RESID 142 (G): CA 46.112 46.112 43.548 2.563 RESID 142 (G): H 7.080 7.080 8.174 -1.094 RESID 143 (Q): N 113.946 113.946 116.073 -2.127 RESID 143 (Q): HA 5.004 5.004 4.424 0.580 RESID 143 (Q): CA 53.756 53.756 56.135 -2.378 RESID 143 (Q): H 8.279 8.279 6.896 1.383 RESID 144 (V): N 124.876 124.876 117.388 7.488 RESID 144 (V): HA 3.939 3.939 4.374 -0.435 RESID 144 (V): CA 64.212 64.212 61.058 3.154 RESID 144 (V): CB 32.481 32.481 37.253 -4.772 RESID 144 (V): H 9.252 9.252 7.700 1.552 RESID 145 (V): N 121.603 121.603 120.897 0.706 RESID 145 (V): HA 4.604 4.604 4.002 0.602 RESID 145 (V): CA 61.560 61.560 62.908 -1.348 RESID 145 (V): CB 33.130 33.130 32.356 0.774 RESID 145 (V): H 9.148 9.148 8.044 1.104 RESID 146 (E): N 120.880 120.880 122.906 -2.026 RESID 146 (E): HA 4.686 4.686 4.592 0.094 RESID 146 (E): CA 56.387 56.387 56.483 -0.096 RESID 146 (E): CB 33.504 33.504 30.531 2.973 RESID 146 (E): H 7.928 7.928 8.425 -0.497 RESID 147 (G): N 109.744 109.744 108.357 1.387 RESID 147 (G): CA 46.371 46.371 44.002 2.369 RESID 147 (G): H 8.838 8.838 7.614 1.224 RESID 148 (M): N 121.862 121.862 118.108 3.754 RESID 148 (M): HA 4.578 4.578 4.320 0.258 RESID 148 (M): CA 56.565 56.565 56.023 0.542 RESID 148 (M): H 8.979 8.979 8.533 0.446 RESID 149 (D): N 117.301 117.301 120.883 -3.582 RESID 149 (D): HA 4.316 4.316 4.352 -0.036 RESID 149 (D): CA 57.010 57.010 57.322 -0.312 RESID 149 (D): CB 39.035 39.035 40.295 -1.260 RESID 149 (D): H 9.210 9.210 8.066 1.144 RESID 150 (V): N 125.069 125.069 118.639 6.430 RESID 150 (V): HA 3.684 3.684 3.892 -0.208 RESID 150 (V): CA 65.514 65.514 65.477 0.037 RESID 150 (V): CB 31.120 31.120 30.855 0.265 RESID 150 (V): H 7.607 7.607 8.177 -0.570 RESID 151 (V): N 119.588 119.588 120.003 -0.415 RESID 151 (V): HA 3.411 3.411 3.950 -0.539 RESID 151 (V): CA 67.164 67.164 63.991 3.173 RESID 151 (V): CB 30.889 30.889 31.960 -1.071 RESID 151 (V): H 7.363 7.363 7.247 0.116 RESID 152 (K): N 117.662 117.662 121.750 -4.088 RESID 152 (K): HA 4.198 4.198 3.650 0.548 RESID 152 (K): CA 58.629 58.629 60.511 -1.882 RESID 152 (K): CB 31.089 31.089 32.340 -1.251 RESID 152 (K): H 8.279 8.279 8.639 -0.360 RESID 153 (A): N 123.315 123.315 120.720 2.595 RESID 153 (A): HA 4.130 4.130 4.024 0.106 RESID 153 (A): CA 55.346 55.346 55.265 0.081 RESID 153 (A): CB 17.569 17.569 18.509 -0.940 RESID 153 (A): H 7.664 7.664 7.413 0.251 RESID 154 (I): N 120.371 120.371 120.391 -0.020 RESID 154 (I): HA 3.521 3.521 3.979 -0.458 RESID 154 (I): CA 65.190 65.190 64.074 1.116 RESID 154 (I): CB 37.982 37.982 36.986 0.996 RESID 154 (I): H 7.989 7.989 7.414 0.575 RESID 155 (E): N 119.367 119.367 117.572 1.795 RESID 155 (E): HA 3.584 3.584 3.790 -0.206 RESID 155 (E): CA 59.625 59.625 60.143 -0.518 RESID 155 (E): CB 30.922 30.922 29.384 1.538 RESID 155 (E): H 8.423 8.423 7.620 0.803 RESID 156 (K): N 114.011 114.011 119.331 -5.320 RESID 156 (K): HA 4.105 4.105 4.078 0.027 RESID 156 (K): CA 58.383 58.383 58.567 -0.184 RESID 156 (K): CB 32.791 32.791 32.986 -0.195 RESID 156 (K): H 7.310 7.310 7.345 -0.035 RESID 157 (V): N 109.681 109.681 118.257 -8.576 RESID 157 (V): HA 4.841 4.841 3.902 0.939 RESID 157 (V): CA 60.325 60.325 65.017 -4.692 RESID 157 (V): CB 31.720 31.720 31.560 0.160 RESID 157 (V): H 7.770 7.770 8.150 -0.380 RESID 158 (G): N 107.458 107.458 101.022 6.436 RESID 158 (G): CA 44.331 44.331 44.915 -0.584 RESID 158 (G): H 7.670 7.670 7.524 0.146 RESID 159 (S): N 109.688 109.688 116.284 -6.596 RESID 159 (S): HA 4.825 4.825 4.549 0.276 RESID 159 (S): CA 57.999 57.999 57.663 0.336 RESID 159 (S): H 8.157 8.157 7.670 0.487 RESID 160 (S): N 117.254 117.254 113.253 4.001 RESID 160 (S): HA 4.307 4.307 4.635 -0.328 RESID 160 (S): CA 62.054 62.054 57.432 4.622 RESID 160 (S): CB 62.590 62.590 65.546 -2.956 RESID 160 (S): H 9.236 9.236 7.886 1.350 RESID 161 (S): N 112.921 112.921 116.925 -4.004 RESID 161 (S): HA 4.460 4.460 4.204 0.256 RESID 161 (S): CA 59.109 59.109 60.737 -1.628 RESID 161 (S): CB 64.508 64.508 63.115 1.393 RESID 161 (S): H 7.984 7.984 8.733 -0.749 RESID 162 (G): N 113.398 113.398 106.442 6.956 RESID 162 (G): CA 44.653 44.653 45.961 -1.308 RESID 162 (G): H 8.134 8.134 7.517 0.617 RESID 163 (R): N 119.560 119.560 121.638 -2.078 RESID 163 (R): HA 4.400 4.400 3.958 0.442 RESID 163 (R): CA 56.842 56.842 55.931 0.911 RESID 163 (R): H 7.347 7.347 8.156 -0.809 RESID 164 (T): N 115.715 115.715 113.310 2.405 RESID 164 (T): HA 5.132 5.132 4.757 0.375 RESID 164 (T): CA 59.491 59.491 60.113 -0.622 RESID 164 (T): CB 70.652 70.652 72.001 -1.349 RESID 164 (T): H 8.752 8.752 7.414 1.338 RESID 165 (A): N 125.138 125.138 122.354 2.784 RESID 165 (A): HA 4.240 4.240 4.666 -0.426 RESID 165 (A): CA 53.464 53.464 51.286 2.178 RESID 165 (A): CB 19.776 19.776 19.812 -0.036 RESID 165 (A): H 9.426 9.426 8.419 1.007 RESID 166 (K): N 112.607 112.607 124.540 -11.933 RESID 166 (K): HA 4.504 4.504 4.173 0.331 RESID 166 (K): CA 53.398 53.398 58.588 -5.190 RESID 166 (K): CB 38.560 38.560 32.730 5.830 RESID 166 (K): H 7.267 7.267 8.422 -1.155 RESID 167 (K): N 120.513 120.513 118.221 2.292 RESID 167 (K): HA 4.061 4.061 4.477 -0.416 RESID 167 (K): CA 57.855 57.855 54.963 2.892 RESID 167 (K): CB 32.998 32.998 34.259 -1.261 RESID 167 (K): H 8.713 8.713 7.776 0.937 RESID 168 (V): N 132.743 132.743 120.377 12.366 RESID 168 (V): HA 4.884 4.884 4.057 0.827 RESID 168 (V): CA 62.093 62.093 62.583 -0.490 RESID 168 (V): CB 33.166 33.166 32.335 0.831 RESID 168 (V): H 9.300 9.300 8.340 0.960 RESID 169 (V): N 127.043 127.043 119.877 7.166 RESID 169 (V): HA 4.527 4.527 5.294 -0.767 RESID 169 (V): CA 61.389 61.389 60.353 1.036 RESID 169 (V): CB 36.611 36.611 34.021 2.590 RESID 169 (V): H 8.498 8.498 8.260 0.238 RESID 170 (V): N 127.030 127.030 125.179 1.851 RESID 170 (V): HA 4.150 4.150 4.919 -0.769 RESID 170 (V): CA 61.342 61.342 60.448 0.894 RESID 170 (V): CB 29.876 29.876 36.326 -6.450 RESID 170 (V): H 8.654 8.654 7.859 0.795 RESID 171 (E): N 131.339 131.339 123.131 8.208 RESID 171 (E): HA 4.130 4.130 4.798 -0.668 RESID 171 (E): CA 57.890 57.890 56.025 1.865 RESID 171 (E): CB 29.594 29.594 29.230 0.364 RESID 171 (E): H 8.799 8.799 8.417 0.382 RESID 172 (D): N 112.112 112.112 126.421 -14.309 RESID 172 (D): HA 4.869 4.869 4.424 0.445 RESID 172 (D): CA 52.927 52.927 56.896 -3.969 RESID 172 (D): CB 43.913 43.913 41.538 2.375 RESID 172 (D): H 8.134 8.134 8.670 -0.536 RESID 173 (C): N 115.570 115.570 113.644 1.926 RESID 173 (C): HA 4.709 4.709 4.593 0.116 RESID 173 (C): CA 55.263 55.263 58.862 -3.599 RESID 173 (C): CB 31.551 31.551 30.327 1.224 RESID 173 (C): H 8.819 8.819 7.417 1.402 RESID 174 (G): N 103.485 103.485 108.134 -4.649 RESID 174 (G): CA 45.524 45.524 42.098 3.426 RESID 174 (G): H 6.757 6.757 8.536 -1.779 RESID 175 (Q): N 121.005 121.005 119.949 1.056 RESID 175 (Q): HA 5.044 5.044 4.305 0.739 RESID 175 (Q): CA 54.865 54.865 55.925 -1.060 RESID 175 (Q): H 9.149 9.149 7.313 1.836 RESID 176 (L): N 127.098 127.098 120.741 6.357 RESID 176 (L): HA 4.579 4.579 4.561 0.018 RESID 176 (L): CA 55.403 55.403 53.772 1.631 RESID 176 (L): CB 43.872 43.872 43.142 0.730 RESID 176 (L): H 9.093 9.093 8.279 0.814 RESID 177 (S): N 120.707 120.707 122.414 -1.707 RESID 177 (S): HA 4.270 4.270 4.465 -0.195 RESID 177 (S): CA 60.298 60.298 59.773 0.525 RESID 177 (S): CB 64.203 64.203 63.686 0.517 RESID 177 (S): H 8.238 8.238 8.739 -0.501 N HA C CA CB H RESID 3 (T): 1.949 ----- ----- 0.056 -0.523 -0.486 RESID 7 (P): ----- -0.319 ----- 1.365 -1.083 ----- RESID 8 (N): ----- ----- ----- -0.529 -1.137 ----- RESID 9 (P): ----- 0.318 ----- 0.725 2.332 ----- RESID 10 (R): ----- 1.346 ----- -1.691 2.822 ----- RESID 11 (V): -4.811 0.844 ----- -2.942 0.623 0.950 RESID 12 (F): -7.750 1.108 ----- 0.071 1.054 0.604 RESID 13 (F): -7.393 -0.002 ----- -2.162 1.983 1.545 RESID 14 (D): 5.442 0.498 ----- 2.039 -2.782 0.541 RESID 15 (M): -4.151 0.820 ----- -3.469 -2.713 0.104 RESID 16 (S): -3.014 0.307 ----- -1.676 -0.467 1.638 RESID 17 (V): 0.927 0.035 ----- 0.400 -0.419 0.477 RESID 18 (G): 13.817 ----- ----- 5.572 ----- 0.808 RESID 19 (G): -9.786 ----- ----- -1.787 ----- 0.280 RESID 20 (Q): 2.515 ----- ----- -3.567 ----- -0.867 RESID 21 (P): ----- -0.589 ----- 4.139 0.964 ----- RESID 22 (A): ----- 0.480 ----- -1.162 1.548 ----- RESID 23 (G): -7.439 ----- ----- -1.237 ----- -0.911 RESID 24 (R): 1.664 1.176 ----- -1.730 ----- 0.442 RESID 25 (I): 6.918 0.072 ----- 0.134 1.085 1.221 RESID 26 (V): 3.800 0.631 ----- -0.077 -0.490 0.687 RESID 27 (M): 0.504 0.072 ----- -0.059 2.585 1.492 RESID 28 (E): -1.971 0.031 ----- -1.015 -1.158 0.222 RESID 29 (L): 0.227 0.282 ----- -1.543 -0.620 -0.240 RESID 30 (F): -0.466 0.531 ----- -3.542 -5.305 1.240 RESID 31 (A): 7.212 -0.532 ----- 3.183 -0.583 0.727 RESID 32 (D): -11.597 -0.352 ----- -0.746 -1.659 -0.272 RESID 33 (T): 1.518 0.202 ----- 0.161 2.653 -0.787 RESID 34 (T): -1.666 0.387 ----- -7.081 0.135 0.619 RESID 35 (P): ----- -0.578 ----- 5.630 -1.879 ----- RESID 36 (R): ----- -0.466 ----- 2.446 -1.311 ----- RESID 37 (T): 11.588 -0.216 ----- 2.697 1.506 1.625 RESID 38 (A): 0.480 0.145 ----- -0.542 0.125 1.468 RESID 39 (E): -2.860 0.246 ----- -1.296 -0.434 0.193 RESID 40 (N): -1.541 -0.286 ----- 0.229 1.662 -0.906 RESID 41 (F): -1.226 0.065 ----- 1.005 2.013 -0.707 RESID 42 (R): -0.465 -0.426 ----- 1.483 -0.054 1.707 RESID 43 (A): -4.925 0.304 ----- -1.262 -0.511 -0.213 RESID 44 (L): 1.590 -0.278 ----- -0.920 -0.360 -0.440 RESID 45 (C): 1.940 -0.735 ----- 2.210 1.015 0.471 RESID 46 (T): -3.377 0.268 ----- -2.809 1.096 -0.610 RESID 47 (G): 3.986 ----- ----- -2.351 ----- -0.248 RESID 48 (E): -5.302 0.365 ----- 1.157 ----- -0.565 RESID 49 (K): 0.423 0.334 ----- -3.791 -1.497 1.587 RESID 50 (G): 0.619 ----- ----- 0.810 ----- -0.933 RESID 51 (T): 7.629 -0.012 ----- 1.471 ----- 1.458 RESID 52 (G): 1.758 ----- ----- -2.003 ----- 0.201 RESID 53 (R): 1.402 -0.136 ----- 3.116 ----- 2.507 RESID 54 (S): -5.049 0.110 ----- -1.042 0.913 0.493 RESID 55 (G): 3.212 ----- ----- -0.630 ----- -0.019 RESID 56 (K): -2.174 ----- ----- -3.323 ----- 0.250 RESID 57 (P): ----- -0.447 ----- 2.244 -0.839 ----- RESID 58 (L): ----- -0.699 ----- -2.564 -3.222 ----- RESID 59 (H): 0.759 0.599 ----- -4.037 5.779 -1.925 RESID 60 (Y): 2.557 -0.529 ----- 0.081 -1.413 0.804 RESID 61 (K): 1.844 -0.676 ----- 3.487 -0.768 -2.413 RESID 62 (D): 2.747 -0.294 ----- 1.337 -1.456 1.550 RESID 63 (S): -2.160 0.328 ----- -0.809 2.838 -0.549 RESID 64 (S): 0.063 1.384 ----- -1.568 2.017 1.229 RESID 65 (F): 4.485 0.480 ----- -1.241 -4.223 0.470 RESID 66 (H): -3.760 0.009 ----- 0.894 1.090 -1.380 RESID 67 (R): -1.792 0.640 ----- -3.149 1.019 -1.456 RESID 68 (V): 9.432 -0.205 ----- 1.362 0.355 1.776 RESID 69 (I): 8.348 0.643 ----- -2.464 2.858 0.068 RESID 70 (P): ----- -0.368 ----- 1.869 0.037 ----- RESID 71 (G): ----- ----- ----- 0.025 ----- ----- RESID 72 (F): -4.085 1.158 ----- -2.079 ----- -0.281 RESID 73 (M): -11.719 0.977 ----- -3.703 1.122 -0.118 RESID 74 (C): 5.823 -0.155 ----- -1.830 -0.096 0.716 RESID 75 (Q): 7.020 0.266 ----- -0.773 -1.950 0.807 RESID 76 (G): -4.391 ----- ----- 0.451 ----- -1.179 RESID 77 (G): -4.511 ----- ----- 3.207 ----- 1.851 RESID 78 (D): 4.889 0.060 ----- -2.761 ----- 1.453 RESID 79 (F): -1.764 0.508 ----- -0.874 1.092 -1.654 RESID 80 (T): -3.137 0.910 ----- -2.385 -0.211 0.062 RESID 81 (A): 8.916 0.567 ----- -1.333 0.963 0.667 RESID 82 (G): -2.539 ----- ----- 1.356 ----- 0.248 RESID 83 (N): -4.581 0.292 ----- -1.600 ----- -1.324 RESID 84 (G): 2.560 ----- ----- 0.674 ----- 1.902 RESID 85 (T): -1.572 0.446 ----- 0.043 ----- -0.207 RESID 86 (G): 4.086 ----- ----- -1.280 ----- 0.332 RESID 87 (G): 0.815 ----- ----- -0.616 ----- 0.837 RESID 88 (E): 0.230 0.303 ----- 0.317 ----- -1.415 RESID 89 (S): 1.254 0.700 ----- -1.371 4.671 -0.130 RESID 90 (I): -8.795 -0.371 ----- 4.594 -1.822 0.313 RESID 91 (Y): -2.828 0.482 ----- -3.081 0.432 -0.616 RESID 92 (G): -1.834 ----- ----- -2.220 ----- -0.169 RESID 93 (A): 5.569 0.207 ----- 3.020 ----- 0.383 RESID 94 (K): -4.647 0.925 ----- -0.596 0.892 0.225 RESID 95 (F): -2.865 0.635 ----- -1.694 2.368 1.028 RESID 96 (A): -2.015 -0.608 ----- 1.490 -2.606 -0.967 RESID 97 (D): -1.608 -0.473 ----- 1.042 -0.304 0.283 RESID 98 (E): 8.730 -0.429 ----- 3.213 1.833 0.824 RESID 99 (N): -16.214 -0.467 ----- -1.443 0.263 -1.548 RESID 100 (F): -4.344 1.354 ----- -1.436 -1.900 0.157 RESID 101 (I): -0.451 -0.922 ----- 4.100 0.334 -0.434 RESID 102 (K): -2.754 0.429 ----- -3.050 -0.128 0.631 RESID 103 (K): -0.405 0.432 ----- -1.825 1.456 0.143 RESID 104 (H): 2.007 -0.371 ----- 2.352 -6.590 2.310 RESID 105 (T): -6.968 -0.415 ----- 0.070 0.984 -1.404 RESID 106 (G): -3.133 ----- ----- 0.847 ----- -0.591 RESID 107 (P): ----- -0.887 ----- 0.477 ----- ----- RESID 108 (G): ----- ----- ----- 0.937 ----- ----- RESID 109 (I): 1.766 0.196 ----- -2.104 ----- -2.090 RESID 110 (L): 7.817 0.339 ----- 1.165 -0.362 0.322 RESID 111 (S): -2.555 0.818 ----- -2.124 3.117 0.466 RESID 112 (M): 3.470 0.267 ----- 0.077 -3.355 0.772 RESID 113 (A): -0.277 -0.669 ----- -0.176 -0.196 -0.755 RESID 114 (N): -8.256 -0.320 ----- 0.407 1.033 -0.687 RESID 115 (A): 1.240 0.422 ----- -0.872 -0.708 0.780 RESID 116 (G): -1.145 ----- ----- -3.036 ----- -0.797 RESID 117 (P): ----- -0.458 ----- 2.437 ----- ----- RESID 118 (N): ----- -0.728 ----- 1.657 -2.340 ----- RESID 119 (T): -0.907 0.415 ----- -3.500 1.088 1.528 RESID 120 (N): 2.451 -0.677 ----- 3.814 -1.962 -0.841 RESID 121 (G): -3.074 ----- ----- 0.712 ----- 0.674 RESID 122 (S): 2.020 0.060 ----- -0.150 ----- 0.374 RESID 123 (Q): 1.903 1.333 ----- -0.469 3.477 -0.020 RESID 124 (F): -1.745 1.079 ----- -3.813 3.748 -0.127 RESID 125 (F): -1.745 0.020 ----- -1.683 0.019 2.089 RESID 126 (I): 2.329 -0.532 ----- 1.864 -1.722 1.029 RESID 127 (C): 8.385 -0.188 ----- 3.068 -2.782 0.809 RESID 128 (T): -6.501 -0.562 ----- 0.714 -4.370 -0.105 RESID 129 (A): -4.926 0.010 ----- -0.229 3.780 -1.171 RESID 130 (K): -1.122 -0.654 ----- 2.581 -1.799 1.301 RESID 131 (T): 4.923 -0.612 ----- -5.488 -0.058 -1.072 RESID 132 (E): 4.402 -0.152 ----- 4.747 -2.892 1.329 RESID 133 (W): -3.100 -1.357 ----- 0.051 -3.207 -0.762 RESID 134 (L): 2.172 -0.145 ----- -0.946 -2.224 -0.451 RESID 135 (D): -0.518 0.803 ----- -0.303 -0.404 1.003 RESID 136 (G): 5.485 ----- ----- -0.041 ----- 1.593 RESID 137 (K): -3.960 0.200 ----- -1.132 ----- -0.039 RESID 138 (H): 0.615 ----- ----- -0.765 2.397 0.363 RESID 139 (V): 4.206 -1.213 ----- 1.877 -0.928 -0.149 RESID 140 (V): 12.173 0.058 ----- 0.862 -1.386 1.545 RESID 141 (F): -3.894 0.341 ----- -0.742 0.782 -0.595 RESID 142 (G): -0.525 ----- ----- 2.563 ----- -1.094 RESID 143 (Q): -2.127 0.580 ----- -2.378 ----- 1.383 RESID 144 (V): 7.488 -0.435 ----- 3.154 -4.772 1.552 RESID 145 (V): 0.706 0.602 ----- -1.348 0.774 1.104 RESID 146 (E): -2.026 0.094 ----- -0.096 2.973 -0.497 RESID 147 (G): 1.387 ----- ----- 2.369 ----- 1.224 RESID 148 (M): 3.754 0.258 ----- 0.542 ----- 0.446 RESID 149 (D): -3.582 -0.036 ----- -0.312 -1.260 1.144 RESID 150 (V): 6.430 -0.208 ----- 0.037 0.265 -0.570 RESID 151 (V): -0.415 -0.539 ----- 3.173 -1.071 0.116 RESID 152 (K): -4.088 0.548 ----- -1.882 -1.251 -0.360 RESID 153 (A): 2.595 0.106 ----- 0.081 -0.940 0.251 RESID 154 (I): -0.020 -0.458 ----- 1.116 0.996 0.575 RESID 155 (E): 1.795 -0.206 ----- -0.518 1.538 0.803 RESID 156 (K): -5.320 0.027 ----- -0.184 -0.195 -0.035 RESID 157 (V): -8.576 0.939 ----- -4.692 0.160 -0.380 RESID 158 (G): 6.436 ----- ----- -0.584 ----- 0.146 RESID 159 (S): -6.596 0.276 ----- 0.336 ----- 0.487 RESID 160 (S): 4.001 -0.328 ----- 4.622 -2.956 1.350 RESID 161 (S): -4.004 0.256 ----- -1.628 1.393 -0.749 RESID 162 (G): 6.956 ----- ----- -1.308 ----- 0.617 RESID 163 (R): -2.078 0.442 ----- 0.911 ----- -0.809 RESID 164 (T): 2.405 0.375 ----- -0.622 -1.349 1.338 RESID 165 (A): 2.784 -0.426 ----- 2.178 -0.036 1.007 RESID 166 (K): -11.933 0.331 ----- -5.190 5.830 -1.155 RESID 167 (K): 2.292 -0.416 ----- 2.892 -1.261 0.937 RESID 168 (V): 12.366 0.827 ----- -0.490 0.831 0.960 RESID 169 (V): 7.166 -0.767 ----- 1.036 2.590 0.238 RESID 170 (V): 1.851 -0.769 ----- 0.894 -6.450 0.795 RESID 171 (E): 8.208 -0.668 ----- 1.865 0.364 0.382 RESID 172 (D): -14.309 0.445 ----- -3.969 2.375 -0.536 RESID 173 (C): 1.926 0.116 ----- -3.599 1.224 1.402 RESID 174 (G): -4.649 ----- ----- 3.426 ----- -1.779 RESID 175 (Q): 1.056 0.739 ----- -1.060 ----- 1.836 RESID 176 (L): 6.357 0.018 ----- 1.631 0.730 0.814 RESID 177 (S): -1.707 -0.195 ----- 0.525 0.517 -0.501 DATA CS_STAT_INFO N RMS: 5.148 ppm Count: 157 Average Difference: -0.073 +/- 5.164 ppm DATA CS_STAT_INFO HA RMS: 0.602 ppm Count: 191 Average Difference: -0.041 +/- 0.602 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: 2.240 ppm Count: 173 Average Difference: 0.152 +/- 2.241 ppm DATA CS_STAT_INFO CB RMS: 2.152 ppm Count: 126 Average Difference: 0.032 +/- 2.160 ppm DATA CS_STAT_INFO HN RMS: 1.002 ppm Count: 157 Average Difference: -0.241 +/- 0.975 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (F): N 122.249 122.249 120.028 2.221 RESID 2 (F): HA 4.730 4.730 4.262 0.468 RESID 2 (F): CA 57.735 57.735 58.615 -0.881 RESID 2 (F): CB 39.793 39.793 39.000 0.793 RESID 2 (F): H 8.379 8.379 8.229 0.150 RESID 3 (T): N 117.496 117.496 115.406 2.090 RESID 3 (T): CA 61.631 61.631 61.300 0.331 RESID 3 (T): CB 69.982 69.982 70.018 -0.036 RESID 3 (T): H 8.086 8.086 7.759 0.327 RESID 7 (P): HA 4.425 4.425 4.823 -0.398 RESID 7 (P): CA 62.500 62.500 60.857 1.643 RESID 7 (P): CB 32.050 32.050 31.742 0.308 RESID 8 (N): CA 51.400 51.400 52.833 -1.433 RESID 8 (N): CB 38.100 38.100 39.051 -0.951 RESID 9 (P): HA 4.750 4.750 4.556 0.194 RESID 9 (P): CA 63.016 63.016 61.288 1.728 RESID 9 (P): CB 33.320 33.320 32.727 0.593 RESID 10 (R): HA 5.639 5.639 4.308 1.331 RESID 10 (R): CA 54.672 54.672 56.022 -1.350 RESID 10 (R): CB 33.705 33.705 31.011 2.694 RESID 11 (V): N 115.123 115.123 119.691 -4.568 RESID 11 (V): HA 5.320 5.320 4.456 0.864 RESID 11 (V): CA 58.338 58.338 61.218 -2.880 RESID 11 (V): CB 35.714 35.714 34.959 0.755 RESID 11 (V): H 9.151 9.151 8.190 0.961 RESID 12 (F): N 116.080 116.080 123.010 -6.930 RESID 12 (F): HA 6.130 6.130 4.844 1.286 RESID 12 (F): CA 55.550 55.550 55.437 0.113 RESID 12 (F): CB 44.022 44.022 42.666 1.357 RESID 12 (F): H 8.662 8.662 7.936 0.726 RESID 13 (F): N 116.177 116.177 123.439 -7.262 RESID 13 (F): HA 5.342 5.342 5.092 0.250 RESID 13 (F): CA 53.220 53.220 55.238 -2.018 RESID 13 (F): CB 43.845 43.845 41.820 2.025 RESID 13 (F): H 8.961 8.961 7.317 1.644 RESID 14 (D): N 124.431 124.431 118.572 5.859 RESID 14 (D): HA 5.481 5.481 4.956 0.525 RESID 14 (D): CA 54.813 54.813 52.429 2.384 RESID 14 (D): CB 41.831 41.831 43.844 -2.013 RESID 14 (D): H 9.212 9.212 8.206 1.006 RESID 15 (M): N 118.594 118.594 122.548 -3.954 RESID 15 (M): HA 5.726 5.726 4.857 0.869 RESID 15 (M): CA 52.013 52.013 55.000 -2.987 RESID 15 (M): CB 31.692 31.692 33.966 -2.274 RESID 15 (M): H 8.683 8.683 8.315 0.368 RESID 16 (S): N 118.039 118.039 121.347 -3.308 RESID 16 (S): HA 5.123 5.123 5.083 0.040 RESID 16 (S): CA 56.684 56.684 57.748 -1.064 RESID 16 (S): CB 65.897 65.897 66.760 -0.863 RESID 16 (S): H 9.728 9.728 8.021 1.707 RESID 17 (V): N 120.337 120.337 120.897 -0.560 RESID 17 (V): HA 4.718 4.718 4.691 0.027 RESID 17 (V): CA 61.450 61.450 61.835 -0.385 RESID 17 (V): CB 34.587 34.587 35.210 -0.623 RESID 17 (V): H 8.633 8.633 8.262 0.371 RESID 18 (G): N 118.094 118.094 106.647 11.447 RESID 18 (G): CA 47.383 47.383 41.844 5.539 RESID 18 (G): H 9.764 9.764 8.584 1.180 RESID 19 (G): N 105.454 105.454 116.920 -11.466 RESID 19 (G): CA 44.888 44.888 46.283 -1.395 RESID 19 (G): H 9.266 9.266 8.929 0.337 RESID 20 (Q): N 118.974 118.974 116.214 2.760 RESID 20 (Q): CA 52.016 52.016 55.442 -3.426 RESID 20 (Q): H 7.397 7.397 8.224 -0.827 RESID 21 (P): HA 4.271 4.271 4.874 -0.603 RESID 21 (P): CA 64.150 64.150 59.666 4.484 RESID 21 (P): CB 32.087 32.087 32.718 -0.631 RESID 22 (A): HA 4.678 4.678 4.002 0.676 RESID 22 (A): CA 51.291 51.291 52.740 -1.449 RESID 22 (A): CB 21.050 21.050 19.330 1.720 RESID 23 (G): N 105.987 105.987 114.135 -8.148 RESID 23 (G): CA 44.068 44.068 45.572 -1.504 RESID 23 (G): H 7.679 7.679 8.541 -0.862 RESID 24 (R): N 119.803 119.803 117.890 1.913 RESID 24 (R): HA 5.618 5.618 4.413 1.205 RESID 24 (R): CA 54.707 54.707 56.380 -1.673 RESID 24 (R): H 8.166 8.166 7.650 0.516 RESID 25 (I): N 125.907 125.907 119.004 6.903 RESID 25 (I): HA 4.610 4.610 4.547 0.063 RESID 25 (I): CA 60.707 60.707 60.523 0.185 RESID 25 (I): CB 41.638 41.638 40.384 1.254 RESID 25 (I): H 9.465 9.465 8.230 1.235 RESID 26 (V): N 126.667 126.667 122.895 3.772 RESID 26 (V): HA 4.972 4.972 4.368 0.604 RESID 26 (V): CA 61.542 61.542 61.568 -0.026 RESID 26 (V): CB 33.449 33.449 33.538 -0.089 RESID 26 (V): H 8.912 8.912 8.234 0.678 RESID 27 (M): N 127.395 127.395 127.243 0.152 RESID 27 (M): HA 4.899 4.899 4.635 0.265 RESID 27 (M): CA 54.199 54.199 54.359 -0.160 RESID 27 (M): CB 36.901 36.901 34.274 2.627 RESID 27 (M): H 9.502 9.502 7.974 1.528 RESID 28 (E): N 123.887 123.887 125.709 -1.822 RESID 28 (E): HA 4.917 4.917 4.885 0.032 RESID 28 (E): CA 54.395 54.395 55.320 -0.925 RESID 28 (E): CB 32.923 32.923 34.410 -1.487 RESID 28 (E): H 8.896 8.896 8.222 0.674 RESID 29 (L): N 122.571 122.571 121.532 1.039 RESID 29 (L): HA 4.752 4.752 4.466 0.286 RESID 29 (L): CA 51.900 51.900 53.705 -1.805 RESID 29 (L): CB 43.834 43.834 44.006 -0.172 RESID 29 (L): H 8.281 8.281 7.980 0.301 RESID 30 (F): N 124.012 124.012 122.470 1.542 RESID 30 (F): HA 5.112 5.112 4.575 0.537 RESID 30 (F): CA 52.997 52.997 56.617 -3.620 RESID 30 (F): CB 35.052 35.052 39.989 -4.937 RESID 30 (F): H 9.124 9.124 7.762 1.362 RESID 31 (A): N 131.163 131.163 125.608 5.555 RESID 31 (A): HA 3.890 3.890 4.360 -0.470 RESID 31 (A): CA 54.679 54.679 51.465 3.214 RESID 31 (A): CB 18.692 18.692 19.366 -0.674 RESID 31 (A): H 8.549 8.549 7.829 0.720 RESID 32 (D): N 113.866 113.866 126.395 -12.529 RESID 32 (D): HA 4.270 4.270 4.636 -0.366 RESID 32 (D): CA 55.214 55.214 55.731 -0.517 RESID 32 (D): CB 39.528 39.528 40.959 -1.431 RESID 32 (D): H 8.624 8.624 8.874 -0.250 RESID 33 (T): N 114.350 114.350 113.181 1.169 RESID 33 (T): HA 4.410 4.410 4.204 0.206 RESID 33 (T): CA 64.778 64.778 64.763 0.015 RESID 33 (T): CB 70.914 70.914 68.252 2.662 RESID 33 (T): H 7.713 7.713 8.483 -0.770 RESID 34 (T): N 111.150 111.150 112.984 -1.834 RESID 34 (T): HA 4.550 4.550 4.134 0.416 RESID 34 (T): CA 57.488 57.488 64.655 -7.167 RESID 34 (T): CB 69.615 69.615 69.428 0.187 RESID 34 (T): H 8.672 8.672 8.057 0.615 RESID 35 (P): HA 4.490 4.490 4.914 -0.424 RESID 35 (P): CA 66.051 66.051 60.076 5.975 RESID 35 (P): CB 31.400 31.400 32.878 -1.478 RESID 36 (R): HA 4.048 4.048 4.185 -0.137 RESID 36 (R): CA 60.075 60.075 58.396 1.679 RESID 36 (R): CB 29.640 29.640 30.428 -0.788 RESID 37 (T): N 123.190 123.190 111.891 11.299 RESID 37 (T): HA 4.051 4.051 3.955 0.096 RESID 37 (T): CA 67.405 67.405 65.202 2.203 RESID 37 (T): CB 68.938 68.938 67.805 1.133 RESID 37 (T): H 10.152 10.152 8.469 1.683 RESID 38 (A): N 125.206 125.206 121.738 3.468 RESID 38 (A): HA 4.140 4.140 3.479 0.661 RESID 38 (A): CA 55.748 55.748 56.322 -0.574 RESID 38 (A): CB 18.579 18.579 17.896 0.683 RESID 38 (A): H 9.031 9.031 7.581 1.450 RESID 39 (E): N 117.656 117.656 119.829 -2.173 RESID 39 (E): HA 4.528 4.528 4.073 0.455 RESID 39 (E): CA 58.126 58.126 59.788 -1.662 RESID 39 (E): CB 28.429 28.429 28.986 -0.557 RESID 39 (E): H 8.031 8.031 7.931 0.100 RESID 40 (N): N 115.188 115.188 116.315 -1.127 RESID 40 (N): HA 4.006 4.006 4.269 -0.263 RESID 40 (N): CA 56.750 56.750 56.355 0.395 RESID 40 (N): CB 40.005 40.005 38.063 1.942 RESID 40 (N): H 7.122 7.122 7.802 -0.680 RESID 41 (F): N 117.401 117.401 118.977 -1.576 RESID 41 (F): HA 4.080 4.080 4.043 0.037 RESID 41 (F): CA 61.836 61.836 60.908 0.927 RESID 41 (F): CB 40.068 40.068 38.418 1.650 RESID 41 (F): H 6.997 6.997 7.305 -0.308 RESID 42 (R): N 118.815 118.815 118.865 -0.050 RESID 42 (R): HA 3.663 3.663 4.040 -0.377 RESID 42 (R): CA 60.544 60.544 59.350 1.194 RESID 42 (R): CB 30.322 30.322 30.402 -0.080 RESID 42 (R): H 8.964 8.964 7.312 1.652 RESID 43 (A): N 118.326 118.326 123.233 -4.907 RESID 43 (A): HA 4.130 4.130 3.811 0.319 RESID 43 (A): CA 54.383 54.383 55.649 -1.266 RESID 43 (A): CB 18.368 18.368 18.860 -0.492 RESID 43 (A): H 8.557 8.557 8.710 -0.153 RESID 44 (L): N 122.443 122.443 120.849 1.594 RESID 44 (L): HA 3.850 3.850 4.166 -0.316 RESID 44 (L): CA 56.788 56.788 57.788 -1.000 RESID 44 (L): CB 41.023 41.023 41.467 -0.444 RESID 44 (L): H 7.919 7.919 8.392 -0.473 RESID 45 (C): N 119.003 119.003 116.767 2.236 RESID 45 (C): HA 3.531 3.531 4.187 -0.656 RESID 45 (C): CA 63.917 63.917 61.870 2.047 RESID 45 (C): CB 27.008 27.008 26.411 0.597 RESID 45 (C): H 7.877 7.877 7.544 0.333 RESID 46 (T): N 107.776 107.776 111.504 -3.728 RESID 46 (T): HA 4.423 4.423 4.122 0.301 RESID 46 (T): CA 62.810 62.810 65.573 -2.763 RESID 46 (T): CB 69.512 69.512 68.365 1.147 RESID 46 (T): H 7.810 7.810 8.592 -0.782 RESID 47 (G): N 110.328 110.328 106.928 3.400 RESID 47 (G): CA 44.979 44.979 47.423 -2.444 RESID 47 (G): H 8.021 8.021 8.339 -0.318 RESID 48 (E): N 116.816 116.816 122.536 -5.720 RESID 48 (E): HA 4.129 4.129 3.839 0.290 RESID 48 (E): CA 58.071 58.071 57.009 1.062 RESID 48 (E): H 7.919 7.919 8.520 -0.601 RESID 49 (K): N 119.454 119.454 119.099 0.355 RESID 49 (K): HA 4.296 4.296 3.984 0.312 RESID 49 (K): CA 54.513 54.513 58.277 -3.764 RESID 49 (K): CB 30.539 30.539 32.056 -1.517 RESID 49 (K): H 9.267 9.267 7.710 1.557 RESID 50 (G): N 106.177 106.177 104.925 1.252 RESID 50 (G): CA 45.984 45.984 45.265 0.719 RESID 50 (G): H 7.395 7.395 8.387 -0.992 RESID 51 (T): N 120.885 120.885 113.049 7.836 RESID 51 (T): HA 4.137 4.137 4.176 -0.039 RESID 51 (T): CA 62.895 62.895 61.327 1.568 RESID 51 (T): H 8.619 8.619 7.289 1.330 RESID 52 (G): N 112.534 112.534 111.062 1.472 RESID 52 (G): CA 44.276 44.276 46.410 -2.134 RESID 52 (G): H 8.441 8.441 8.396 0.045 RESID 53 (R): N 125.747 125.747 123.811 1.936 RESID 53 (R): HA 4.086 4.086 4.272 -0.186 RESID 53 (R): CA 58.689 58.689 55.631 3.058 RESID 53 (R): H 10.615 10.615 8.060 2.555 RESID 54 (S): N 113.827 113.827 118.629 -4.802 RESID 54 (S): HA 4.273 4.273 4.211 0.062 RESID 54 (S): CA 59.476 59.476 60.558 -1.082 RESID 54 (S): CB 64.099 64.099 63.252 0.847 RESID 54 (S): H 9.261 9.261 8.845 0.416 RESID 55 (G): N 108.891 108.891 107.148 1.743 RESID 55 (G): CA 45.106 45.106 45.046 0.060 RESID 55 (G): H 7.867 7.867 7.989 -0.122 RESID 56 (K): N 119.787 119.787 121.680 -1.893 RESID 56 (K): CA 52.579 52.579 56.355 -3.776 RESID 56 (K): H 7.702 7.702 7.763 -0.061 RESID 57 (P): HA 4.170 4.170 4.729 -0.559 RESID 57 (P): CA 63.485 63.485 60.516 2.969 RESID 57 (P): CB 32.245 32.245 33.671 -1.426 RESID 58 (L): HA 3.663 3.663 4.294 -0.631 RESID 58 (L): CA 52.558 52.558 54.839 -2.280 RESID 58 (L): CB 39.107 39.107 42.330 -3.223 RESID 59 (H): N 122.575 122.575 125.572 -2.997 RESID 59 (H): HA 5.292 5.292 4.603 0.689 RESID 59 (H): CA 51.334 51.334 55.108 -3.774 RESID 59 (H): CB 35.571 35.571 28.852 6.719 RESID 59 (H): H 6.567 6.567 8.554 -1.987 RESID 60 (Y): N 120.655 120.655 118.693 1.962 RESID 60 (Y): HA 4.525 4.525 5.100 -0.575 RESID 60 (Y): CA 57.055 57.055 56.381 0.674 RESID 60 (Y): CB 38.500 38.500 42.189 -3.689 RESID 60 (Y): H 8.266 8.266 6.840 1.426 RESID 61 (K): N 125.243 125.243 120.999 4.244 RESID 61 (K): HA 3.215 3.215 4.405 -1.190 RESID 61 (K): CA 58.914 58.914 55.476 3.438 RESID 61 (K): CB 32.175 32.175 32.101 0.074 RESID 61 (K): H 5.785 5.785 8.761 -2.976 RESID 62 (D): N 122.680 122.680 118.417 4.263 RESID 62 (D): HA 4.164 4.164 4.554 -0.390 RESID 62 (D): CA 57.302 57.302 54.680 2.622 RESID 62 (D): CB 39.495 39.495 41.259 -1.764 RESID 62 (D): H 9.353 9.353 7.815 1.538 RESID 63 (S): N 114.639 114.639 114.142 0.497 RESID 63 (S): HA 4.709 4.709 4.173 0.536 RESID 63 (S): CA 58.581 58.581 59.522 -0.941 RESID 63 (S): CB 65.438 65.438 62.167 3.271 RESID 63 (S): H 8.066 8.066 8.432 -0.366 RESID 64 (S): N 112.740 112.740 113.324 -0.584 RESID 64 (S): HA 5.841 5.841 4.679 1.162 RESID 64 (S): CA 57.088 57.088 57.839 -0.751 RESID 64 (S): CB 67.033 67.033 66.463 0.570 RESID 64 (S): H 9.180 9.180 7.866 1.314 RESID 65 (F): N 124.057 124.057 121.012 3.045 RESID 65 (F): HA 5.331 5.331 4.935 0.396 RESID 65 (F): CA 55.961 55.961 57.161 -1.200 RESID 65 (F): CB 36.541 36.541 40.726 -4.185 RESID 65 (F): H 8.393 8.393 8.417 -0.024 RESID 66 (H): N 119.715 119.715 123.446 -3.731 RESID 66 (H): HA 4.673 4.673 4.567 0.106 RESID 66 (H): CA 57.298 57.298 55.958 1.340 RESID 66 (H): CB 31.650 31.650 29.982 1.668 RESID 66 (H): H 7.568 7.568 9.090 -1.522 RESID 67 (R): N 122.563 122.563 123.541 -0.978 RESID 67 (R): HA 5.053 5.053 4.335 0.718 RESID 67 (R): CA 54.809 54.809 59.903 -5.094 RESID 67 (R): CB 33.617 33.617 31.611 2.006 RESID 67 (R): H 6.920 6.920 8.184 -1.264 RESID 68 (V): N 127.173 127.173 116.219 10.954 RESID 68 (V): HA 4.456 4.456 4.882 -0.426 RESID 68 (V): CA 62.063 62.063 60.761 1.302 RESID 68 (V): CB 35.492 35.492 35.694 -0.202 RESID 68 (V): H 9.270 9.270 7.953 1.317 RESID 69 (I): N 127.524 127.524 118.479 9.045 RESID 69 (I): HA 5.150 5.150 4.630 0.520 RESID 69 (I): CA 57.698 57.698 60.630 -2.932 RESID 69 (I): CB 40.369 40.369 37.980 2.389 RESID 69 (I): H 8.759 8.759 8.599 0.160 RESID 70 (P): HA 4.325 4.325 4.774 -0.449 RESID 70 (P): CA 63.240 63.240 60.890 2.350 RESID 70 (P): CB 32.028 32.028 32.481 -0.453 RESID 71 (G): CA 45.166 45.166 44.743 0.423 RESID 72 (F): N 119.119 119.119 123.219 -4.100 RESID 72 (F): HA 5.124 5.124 4.040 1.084 RESID 72 (F): CA 56.747 56.747 58.843 -2.095 RESID 72 (F): H 8.122 8.122 8.516 -0.394 RESID 73 (M): N 111.346 111.346 123.237 -11.891 RESID 73 (M): HA 5.215 5.215 4.425 0.790 RESID 73 (M): CA 54.949 54.949 58.782 -3.833 RESID 73 (M): CB 34.572 34.572 33.423 1.149 RESID 73 (M): H 8.034 8.034 8.151 -0.117 RESID 74 (C): N 115.076 115.076 109.291 5.785 RESID 74 (C): HA 4.834 4.834 4.897 -0.063 RESID 74 (C): CA 57.075 57.075 58.859 -1.784 RESID 74 (C): CB 30.417 30.417 30.352 0.066 RESID 74 (C): H 8.451 8.451 7.767 0.684 RESID 75 (Q): N 125.950 125.950 117.966 7.984 RESID 75 (Q): HA 5.154 5.154 5.052 0.102 RESID 75 (Q): CA 54.166 54.166 53.678 0.488 RESID 75 (Q): CB 30.580 30.580 32.136 -1.556 RESID 75 (Q): H 9.347 9.347 8.474 0.873 RESID 76 (G): N 109.779 109.779 111.731 -1.952 RESID 76 (G): CA 44.815 44.815 43.746 1.069 RESID 76 (G): H 7.139 7.139 8.259 -1.120 RESID 77 (G): N 105.815 105.815 107.717 -1.902 RESID 77 (G): CA 46.916 46.916 43.582 3.334 RESID 77 (G): H 9.445 9.445 7.602 1.843 RESID 78 (D): N 123.976 123.976 117.523 6.453 RESID 78 (D): HA 4.418 4.418 4.648 -0.230 RESID 78 (D): CA 51.877 51.877 52.756 -0.879 RESID 78 (D): H 10.073 10.073 8.283 1.790 RESID 79 (F): N 116.515 116.515 118.519 -2.004 RESID 79 (F): HA 4.982 4.982 4.388 0.594 RESID 79 (F): CA 56.110 56.110 57.159 -1.049 RESID 79 (F): CB 39.314 39.314 40.529 -1.215 RESID 79 (F): H 6.746 6.746 8.058 -1.312 RESID 80 (T): N 110.199 110.199 113.233 -3.034 RESID 80 (T): HA 4.682 4.682 4.026 0.656 RESID 80 (T): CA 62.309 62.309 64.039 -1.730 RESID 80 (T): CB 68.403 68.403 68.207 0.196 RESID 80 (T): H 7.609 7.609 8.105 -0.496 RESID 81 (A): N 126.287 126.287 119.257 7.030 RESID 81 (A): HA 4.510 4.510 3.719 0.791 RESID 81 (A): CA 52.280 52.280 53.709 -1.429 RESID 81 (A): CB 20.818 20.818 18.782 2.036 RESID 81 (A): H 8.807 8.807 7.039 1.768 RESID 82 (G): N 104.706 104.706 108.189 -3.483 RESID 82 (G): CA 46.484 46.484 45.727 0.757 RESID 82 (G): H 7.315 7.315 7.532 -0.217 RESID 83 (N): N 112.987 112.987 118.156 -5.169 RESID 83 (N): HA 4.631 4.631 4.298 0.333 RESID 83 (N): CA 51.894 51.894 53.390 -1.496 RESID 83 (N): H 7.339 7.339 8.372 -1.033 RESID 84 (G): N 110.814 110.814 108.487 2.327 RESID 84 (G): CA 45.120 45.120 45.032 0.088 RESID 84 (G): H 9.683 9.683 7.968 1.715 RESID 85 (T): N 112.311 112.311 113.346 -1.035 RESID 85 (T): HA 4.428 4.428 3.949 0.479 RESID 85 (T): CA 62.541 62.541 62.788 -0.248 RESID 85 (T): H 7.957 7.957 8.373 -0.416 RESID 86 (G): N 113.502 113.502 111.820 1.682 RESID 86 (G): CA 45.267 45.267 46.706 -1.438 RESID 86 (G): H 8.749 8.749 7.644 1.105 RESID 87 (G): N 109.717 109.717 105.752 3.965 RESID 87 (G): CA 43.341 43.341 44.044 -0.703 RESID 87 (G): H 8.495 8.495 7.573 0.922 RESID 88 (E): N 118.617 118.617 118.270 0.347 RESID 88 (E): HA 4.471 4.471 3.932 0.539 RESID 88 (E): CA 56.495 56.495 56.140 0.355 RESID 88 (E): H 6.963 6.963 7.946 -0.983 RESID 89 (S): N 116.042 116.042 114.985 1.057 RESID 89 (S): HA 5.055 5.055 4.303 0.752 RESID 89 (S): CA 57.181 57.181 58.341 -1.160 RESID 89 (S): CB 68.648 68.648 63.949 4.699 RESID 89 (S): H 8.136 8.136 8.013 0.123 RESID 90 (I): N 112.122 112.122 123.980 -11.858 RESID 90 (I): HA 3.947 3.947 4.352 -0.405 RESID 90 (I): CA 63.782 63.782 59.698 4.084 RESID 90 (I): CB 37.210 37.210 39.138 -1.928 RESID 90 (I): H 8.592 8.592 8.319 0.273 RESID 91 (Y): N 120.066 120.066 121.904 -1.838 RESID 91 (Y): HA 4.663 4.663 4.362 0.301 RESID 91 (Y): CA 56.435 56.435 60.091 -3.656 RESID 91 (Y): CB 38.638 38.638 38.565 0.073 RESID 91 (Y): H 7.864 7.864 8.689 -0.825 RESID 92 (G): N 107.306 107.306 108.734 -1.428 RESID 92 (G): CA 44.446 44.446 44.971 -0.525 RESID 92 (G): H 7.268 7.268 8.151 -0.883 RESID 93 (A): N 124.504 124.504 119.312 5.192 RESID 93 (A): HA 4.243 4.243 3.947 0.296 RESID 93 (A): CA 54.687 54.687 51.732 2.955 RESID 93 (A): H 8.544 8.544 8.192 0.352 RESID 94 (K): N 113.707 113.707 118.536 -4.829 RESID 94 (K): HA 5.350 5.350 4.449 0.901 RESID 94 (K): CA 54.787 54.787 55.377 -0.590 RESID 94 (K): CB 35.549 35.549 34.397 1.152 RESID 94 (K): H 7.951 7.951 7.746 0.205 RESID 95 (F): N 116.805 116.805 119.033 -2.228 RESID 95 (F): HA 5.069 5.069 4.542 0.527 RESID 95 (F): CA 55.568 55.568 57.096 -1.528 RESID 95 (F): CB 42.117 42.117 39.749 2.368 RESID 95 (F): H 9.117 9.117 8.244 0.873 RESID 96 (A): N 122.182 122.182 122.085 0.097 RESID 96 (A): HA 3.810 3.810 4.364 -0.554 RESID 96 (A): CA 52.337 52.337 50.993 1.344 RESID 96 (A): CB 19.438 19.438 20.662 -1.224 RESID 96 (A): H 8.426 8.426 8.288 0.138 RESID 97 (D): N 119.569 119.569 124.704 -5.135 RESID 97 (D): HA 4.243 4.243 4.668 -0.425 RESID 97 (D): CA 54.666 54.666 53.752 0.915 RESID 97 (D): CB 41.020 41.020 41.565 -0.545 RESID 97 (D): H 8.863 8.863 8.664 0.199 RESID 98 (E): N 131.204 131.204 121.667 9.537 RESID 98 (E): HA 3.821 3.821 4.284 -0.463 RESID 98 (E): CA 60.439 60.439 56.636 3.803 RESID 98 (E): CB 31.955 31.955 30.720 1.235 RESID 98 (E): H 9.329 9.329 8.375 0.954 RESID 99 (N): N 106.625 106.625 122.427 -15.802 RESID 99 (N): HA 4.153 4.153 4.571 -0.418 RESID 99 (N): CA 52.911 52.911 53.436 -0.525 RESID 99 (N): CB 39.458 39.458 39.281 0.177 RESID 99 (N): H 7.025 7.025 8.621 -1.596 RESID 100 (F): N 113.258 113.258 118.924 -5.666 RESID 100 (F): HA 5.970 5.970 4.582 1.388 RESID 100 (F): CA 55.865 55.865 57.504 -1.639 RESID 100 (F): CB 38.809 38.809 39.341 -0.532 RESID 100 (F): H 8.390 8.390 8.167 0.223 RESID 101 (I): N 120.720 120.720 122.883 -2.163 RESID 101 (I): HA 3.570 3.570 4.447 -0.877 RESID 101 (I): CA 65.420 65.420 61.265 4.155 RESID 101 (I): CB 38.582 38.582 38.185 0.397 RESID 101 (I): H 8.165 8.165 8.570 -0.405 RESID 102 (K): N 116.404 116.404 119.462 -3.058 RESID 102 (K): HA 4.400 4.400 3.993 0.407 RESID 102 (K): CA 54.831 54.831 57.778 -2.947 RESID 102 (K): CB 32.079 32.079 32.168 -0.089 RESID 102 (K): H 8.371 8.371 7.726 0.645 RESID 103 (K): N 119.481 119.481 120.498 -1.017 RESID 103 (K): HA 4.636 4.636 4.188 0.448 RESID 103 (K): CA 54.353 54.353 56.310 -1.957 RESID 103 (K): CB 34.482 34.482 32.758 1.724 RESID 103 (K): H 8.164 8.164 8.011 0.153 RESID 104 (H): N 122.337 122.337 121.546 0.791 RESID 104 (H): HA 4.380 4.380 4.788 -0.408 RESID 104 (H): CA 56.919 56.919 54.668 2.251 RESID 104 (H): CB 25.959 25.959 32.729 -6.770 RESID 104 (H): H 10.659 10.659 8.468 2.191 RESID 105 (T): N 110.537 110.537 119.959 -9.422 RESID 105 (T): HA 4.011 4.011 4.242 -0.231 RESID 105 (T): CA 63.274 63.274 63.557 -0.283 RESID 105 (T): CB 69.557 69.557 67.471 2.086 RESID 105 (T): H 7.365 7.365 9.097 -1.732 RESID 106 (G): N 107.453 107.453 109.384 -1.931 RESID 106 (G): CA 45.888 45.888 46.294 -0.406 RESID 106 (G): H 7.458 7.458 8.146 -0.688 RESID 107 (P): HA 3.800 3.800 4.772 -0.972 RESID 107 (P): CA 62.597 62.597 61.451 1.146 RESID 108 (G): CA 45.233 45.233 44.310 0.923 RESID 109 (I): N 122.328 122.328 121.113 1.215 RESID 109 (I): HA 3.999 3.999 3.862 0.137 RESID 109 (I): CA 59.490 59.490 61.573 -2.083 RESID 109 (I): H 6.757 6.757 8.534 -1.777 RESID 110 (L): N 128.166 128.166 120.345 7.821 RESID 110 (L): HA 4.962 4.962 4.553 0.409 RESID 110 (L): CA 53.455 53.455 52.075 1.380 RESID 110 (L): CB 42.714 42.714 43.117 -0.403 RESID 110 (L): H 7.724 7.724 7.574 0.150 RESID 111 (S): N 117.962 117.962 120.838 -2.876 RESID 111 (S): HA 5.363 5.363 4.503 0.860 RESID 111 (S): CA 54.986 54.986 57.356 -2.370 RESID 111 (S): CB 65.356 65.356 62.020 3.336 RESID 111 (S): H 8.367 8.367 7.888 0.479 RESID 112 (M): N 123.445 123.445 121.085 2.360 RESID 112 (M): HA 5.275 5.275 5.360 -0.085 RESID 112 (M): CA 54.014 54.014 54.067 -0.053 RESID 112 (M): CB 31.138 31.138 36.127 -4.989 RESID 112 (M): H 8.653 8.653 7.981 0.672 RESID 113 (A): N 126.755 126.755 124.493 2.262 RESID 113 (A): HA 4.220 4.220 4.682 -0.462 RESID 113 (A): CA 51.581 51.581 51.705 -0.124 RESID 113 (A): CB 19.443 19.443 21.212 -1.769 RESID 113 (A): H 8.000 8.000 7.973 0.027 RESID 114 (N): N 114.010 114.010 121.251 -7.241 RESID 114 (N): HA 4.580 4.580 4.957 -0.377 RESID 114 (N): CA 54.074 54.074 54.435 -0.361 RESID 114 (N): CB 40.572 40.572 39.394 1.179 RESID 114 (N): H 8.213 8.213 8.891 -0.678 RESID 115 (A): N 123.530 123.530 122.556 0.974 RESID 115 (A): HA 4.825 4.825 4.330 0.495 RESID 115 (A): CA 50.485 50.485 51.744 -1.259 RESID 115 (A): CB 19.271 19.271 19.801 -0.530 RESID 115 (A): H 8.798 8.798 8.051 0.747 RESID 116 (G): N 109.069 109.069 110.864 -1.795 RESID 116 (G): CA 43.576 43.576 46.690 -3.114 RESID 116 (G): H 8.029 8.029 8.787 -0.758 RESID 117 (P): HA 4.328 4.328 4.809 -0.481 RESID 117 (P): CA 63.971 63.971 61.338 2.633 RESID 118 (N): HA 4.022 4.022 4.705 -0.683 RESID 118 (N): CA 54.392 54.392 52.799 1.593 RESID 118 (N): CB 36.962 36.962 39.494 -2.532 RESID 119 (T): N 110.228 110.228 110.479 -0.251 RESID 119 (T): HA 4.453 4.453 4.111 0.342 RESID 119 (T): CA 60.187 60.187 63.197 -3.010 RESID 119 (T): CB 68.919 68.919 68.247 0.672 RESID 119 (T): H 10.198 10.198 8.837 1.361 RESID 120 (N): N 120.325 120.325 117.244 3.081 RESID 120 (N): HA 4.189 4.189 4.873 -0.684 RESID 120 (N): CA 55.899 55.899 52.493 3.405 RESID 120 (N): CB 39.417 39.417 41.505 -2.088 RESID 120 (N): H 7.286 7.286 7.988 -0.702 RESID 121 (G): N 111.023 111.023 114.027 -3.004 RESID 121 (G): CA 45.676 45.676 44.638 1.038 RESID 121 (G): H 9.108 9.108 8.598 0.510 RESID 122 (S): N 117.480 117.480 119.555 -2.075 RESID 122 (S): HA 4.731 4.731 4.672 0.059 RESID 122 (S): CA 57.725 57.725 57.671 0.054 RESID 122 (S): H 8.781 8.781 8.150 0.631 RESID 123 (Q): N 124.321 124.321 122.402 1.919 RESID 123 (Q): HA 5.264 5.264 4.079 1.185 RESID 123 (Q): CA 57.497 57.497 57.652 -0.155 RESID 123 (Q): CB 32.458 32.458 28.679 3.779 RESID 123 (Q): H 8.355 8.355 8.461 -0.106 RESID 124 (F): N 117.848 117.848 119.115 -1.267 RESID 124 (F): HA 5.691 5.691 4.691 1.000 RESID 124 (F): CA 55.477 55.477 57.142 -1.665 RESID 124 (F): CB 43.363 43.363 40.694 2.669 RESID 124 (F): H 7.912 7.912 7.740 0.172 RESID 125 (F): N 116.631 116.631 117.148 -0.517 RESID 125 (F): HA 5.623 5.623 5.198 0.425 RESID 125 (F): CA 54.168 54.168 55.763 -1.595 RESID 125 (F): CB 42.562 42.562 42.361 0.201 RESID 125 (F): H 9.834 9.834 8.001 1.833 RESID 126 (I): N 118.431 118.431 115.919 2.512 RESID 126 (I): HA 4.790 4.790 5.028 -0.238 RESID 126 (I): CA 60.449 60.449 58.944 1.505 RESID 126 (I): CB 39.959 39.959 41.513 -1.554 RESID 126 (I): H 8.970 8.970 7.843 1.127 RESID 127 (C): N 125.611 125.611 117.394 8.217 RESID 127 (C): HA 4.680 4.680 5.089 -0.409 RESID 127 (C): CA 60.653 60.653 57.427 3.226 RESID 127 (C): CB 28.853 28.853 31.657 -2.804 RESID 127 (C): H 9.444 9.444 8.374 1.070 RESID 128 (T): N 115.119 115.119 122.529 -7.410 RESID 128 (T): HA 4.321 4.321 4.824 -0.503 RESID 128 (T): CA 60.918 60.918 61.966 -1.048 RESID 128 (T): CB 66.905 66.905 69.704 -2.799 RESID 128 (T): H 8.977 8.977 9.082 -0.105 RESID 129 (A): N 123.047 123.047 127.617 -4.570 RESID 129 (A): HA 4.370 4.370 4.210 0.160 RESID 129 (A): CA 50.621 50.621 52.803 -2.182 RESID 129 (A): CB 22.683 22.683 19.004 3.679 RESID 129 (A): H 7.635 7.635 8.563 -0.928 RESID 130 (K): N 120.192 120.192 119.018 1.174 RESID 130 (K): HA 3.790 3.790 4.550 -0.760 RESID 130 (K): CA 58.081 58.081 55.445 2.636 RESID 130 (K): CB 32.873 32.873 34.733 -1.860 RESID 130 (K): H 8.688 8.688 7.510 1.178 RESID 131 (T): N 118.966 118.966 115.758 3.208 RESID 131 (T): HA 3.679 3.679 4.288 -0.609 RESID 131 (T): CA 57.133 57.133 62.624 -5.491 RESID 131 (T): CB 68.850 68.850 69.135 -0.284 RESID 131 (T): H 7.301 7.301 8.403 -1.102 RESID 132 (E): N 124.987 124.987 120.429 4.558 RESID 132 (E): HA 4.117 4.117 3.697 0.420 RESID 132 (E): CA 59.307 59.307 54.013 5.294 RESID 132 (E): CB 29.049 29.049 31.424 -2.375 RESID 132 (E): H 9.183 9.183 8.007 1.176 RESID 133 (W): N 117.798 117.798 121.184 -3.386 RESID 133 (W): HA 3.398 3.398 4.601 -1.203 RESID 133 (W): CA 58.902 58.902 57.930 0.972 RESID 133 (W): CB 27.073 27.073 30.616 -3.543 RESID 133 (W): H 7.267 7.267 6.613 0.654 RESID 134 (L): N 119.789 119.789 121.118 -1.329 RESID 134 (L): HA 4.218 4.218 4.135 0.083 RESID 134 (L): CA 54.794 54.794 56.570 -1.776 RESID 134 (L): CB 39.144 39.144 40.927 -1.783 RESID 134 (L): H 6.994 6.994 7.490 -0.496 RESID 135 (D): N 122.293 122.293 119.227 3.066 RESID 135 (D): HA 5.135 5.135 4.433 0.702 RESID 135 (D): CA 55.914 55.914 55.224 0.690 RESID 135 (D): CB 39.594 39.594 39.957 -0.363 RESID 135 (D): H 7.630 7.630 6.980 0.650 RESID 136 (G): N 110.616 110.616 108.064 2.552 RESID 136 (G): CA 45.061 45.061 46.159 -1.098 RESID 136 (G): H 9.316 9.316 7.570 1.746 RESID 137 (K): N 114.952 114.952 117.579 -2.627 RESID 137 (K): HA 4.138 4.138 4.462 -0.324 RESID 137 (K): CA 56.083 56.083 54.848 1.235 RESID 137 (K): H 7.650 7.650 7.731 -0.081 RESID 138 (H): N 119.090 119.090 122.174 -3.084 RESID 138 (H): CA 54.594 54.594 57.304 -2.710 RESID 138 (H): CB 31.953 31.953 30.032 1.921 RESID 138 (H): H 7.610 7.610 8.500 -0.890 RESID 139 (V): N 125.400 125.400 114.385 11.015 RESID 139 (V): HA 3.290 3.290 3.975 -0.685 RESID 139 (V): CA 63.945 63.945 62.405 1.540 RESID 139 (V): CB 31.620 31.620 31.807 -0.187 RESID 139 (V): H 8.520 8.520 7.949 0.571 RESID 140 (V): N 133.172 133.172 121.588 11.584 RESID 140 (V): HA 4.270 4.270 4.480 -0.210 RESID 140 (V): CA 63.007 63.007 61.660 1.347 RESID 140 (V): CB 31.519 31.519 34.311 -2.792 RESID 140 (V): H 9.754 9.754 8.816 0.938 RESID 141 (F): N 120.233 120.233 124.642 -4.409 RESID 141 (F): HA 5.381 5.381 4.906 0.475 RESID 141 (F): CA 55.965 55.965 57.135 -1.170 RESID 141 (F): CB 42.386 42.386 40.238 2.148 RESID 141 (F): H 7.995 7.995 8.666 -0.671 RESID 142 (G): N 111.971 111.971 111.660 0.311 RESID 142 (G): CA 46.112 46.112 43.243 2.869 RESID 142 (G): H 7.080 7.080 7.858 -0.778 RESID 143 (Q): N 113.946 113.946 116.790 -2.844 RESID 143 (Q): HA 5.004 5.004 4.683 0.321 RESID 143 (Q): CA 53.756 53.756 56.093 -2.337 RESID 143 (Q): H 8.279 8.279 6.875 1.404 RESID 144 (V): N 124.876 124.876 116.188 8.688 RESID 144 (V): HA 3.939 3.939 4.390 -0.451 RESID 144 (V): CA 64.212 64.212 60.946 3.267 RESID 144 (V): CB 32.481 32.481 35.595 -3.114 RESID 144 (V): H 9.252 9.252 7.787 1.465 RESID 145 (V): N 121.603 121.603 120.591 1.012 RESID 145 (V): HA 4.604 4.604 4.141 0.463 RESID 145 (V): CA 61.560 61.560 62.087 -0.527 RESID 145 (V): CB 33.130 33.130 32.638 0.492 RESID 145 (V): H 9.148 9.148 7.998 1.150 RESID 146 (E): N 120.880 120.880 123.270 -2.390 RESID 146 (E): HA 4.686 4.686 4.604 0.082 RESID 146 (E): CA 56.387 56.387 56.436 -0.049 RESID 146 (E): CB 33.504 33.504 31.252 2.252 RESID 146 (E): H 7.928 7.928 8.508 -0.580 RESID 147 (G): N 109.744 109.744 108.369 1.375 RESID 147 (G): CA 46.371 46.371 44.080 2.291 RESID 147 (G): H 8.838 8.838 7.553 1.285 RESID 148 (M): N 121.862 121.862 119.159 2.703 RESID 148 (M): HA 4.578 4.578 4.282 0.296 RESID 148 (M): CA 56.565 56.565 56.069 0.496 RESID 148 (M): H 8.979 8.979 8.801 0.178 RESID 149 (D): N 117.301 117.301 121.026 -3.725 RESID 149 (D): HA 4.316 4.316 4.278 0.038 RESID 149 (D): CA 57.010 57.010 57.719 -0.709 RESID 149 (D): CB 39.035 39.035 40.196 -1.161 RESID 149 (D): H 9.210 9.210 8.182 1.028 RESID 150 (V): N 125.069 125.069 118.565 6.504 RESID 150 (V): HA 3.684 3.684 3.921 -0.237 RESID 150 (V): CA 65.514 65.514 65.484 0.030 RESID 150 (V): CB 31.120 31.120 30.941 0.179 RESID 150 (V): H 7.607 7.607 8.171 -0.564 RESID 151 (V): N 119.588 119.588 119.609 -0.021 RESID 151 (V): HA 3.411 3.411 3.972 -0.561 RESID 151 (V): CA 67.164 67.164 64.494 2.670 RESID 151 (V): CB 30.889 30.889 31.976 -1.087 RESID 151 (V): H 7.363 7.363 7.140 0.223 RESID 152 (K): N 117.662 117.662 121.888 -4.226 RESID 152 (K): HA 4.198 4.198 3.783 0.415 RESID 152 (K): CA 58.629 58.629 60.728 -2.099 RESID 152 (K): CB 31.089 31.089 32.689 -1.600 RESID 152 (K): H 8.279 8.279 8.692 -0.413 RESID 153 (A): N 123.315 123.315 121.155 2.160 RESID 153 (A): HA 4.130 4.130 4.034 0.096 RESID 153 (A): CA 55.346 55.346 55.369 -0.023 RESID 153 (A): CB 17.569 17.569 18.666 -1.097 RESID 153 (A): H 7.664 7.664 7.557 0.107 RESID 154 (I): N 120.371 120.371 120.282 0.089 RESID 154 (I): HA 3.521 3.521 3.970 -0.449 RESID 154 (I): CA 65.190 65.190 64.197 0.994 RESID 154 (I): CB 37.982 37.982 37.085 0.897 RESID 154 (I): H 7.989 7.989 7.544 0.445 RESID 155 (E): N 119.367 119.367 117.387 1.980 RESID 155 (E): HA 3.584 3.584 3.823 -0.239 RESID 155 (E): CA 59.625 59.625 60.041 -0.416 RESID 155 (E): CB 30.922 30.922 29.468 1.454 RESID 155 (E): H 8.423 8.423 7.708 0.715 RESID 156 (K): N 114.011 114.011 120.291 -6.280 RESID 156 (K): HA 4.105 4.105 4.114 -0.009 RESID 156 (K): CA 58.383 58.383 58.994 -0.611 RESID 156 (K): CB 32.791 32.791 32.785 0.006 RESID 156 (K): H 7.310 7.310 7.561 -0.251 RESID 157 (V): N 109.681 109.681 118.286 -8.605 RESID 157 (V): HA 4.841 4.841 3.918 0.923 RESID 157 (V): CA 60.325 60.325 64.989 -4.664 RESID 157 (V): CB 31.720 31.720 31.679 0.041 RESID 157 (V): H 7.770 7.770 8.341 -0.571 RESID 158 (G): N 107.458 107.458 102.017 5.441 RESID 158 (G): CA 44.331 44.331 45.513 -1.182 RESID 158 (G): H 7.670 7.670 7.526 0.144 RESID 159 (S): N 109.688 109.688 115.278 -5.590 RESID 159 (S): HA 4.825 4.825 4.559 0.266 RESID 159 (S): CA 57.999 57.999 58.102 -0.103 RESID 159 (S): H 8.157 8.157 7.599 0.558 RESID 160 (S): N 117.254 117.254 113.090 4.164 RESID 160 (S): HA 4.307 4.307 4.657 -0.350 RESID 160 (S): CA 62.054 62.054 56.899 5.155 RESID 160 (S): CB 62.590 62.590 65.339 -2.749 RESID 160 (S): H 9.236 9.236 7.974 1.262 RESID 161 (S): N 112.921 112.921 117.256 -4.335 RESID 161 (S): HA 4.460 4.460 4.227 0.233 RESID 161 (S): CA 59.109 59.109 61.601 -2.492 RESID 161 (S): CB 64.508 64.508 63.014 1.494 RESID 161 (S): H 7.984 7.984 8.817 -0.833 RESID 162 (G): N 113.398 113.398 108.153 5.245 RESID 162 (G): CA 44.653 44.653 46.329 -1.676 RESID 162 (G): H 8.134 8.134 7.841 0.293 RESID 163 (R): N 119.560 119.560 120.275 -0.715 RESID 163 (R): HA 4.400 4.400 3.944 0.456 RESID 163 (R): CA 56.842 56.842 56.015 0.827 RESID 163 (R): H 7.347 7.347 8.119 -0.772 RESID 164 (T): N 115.715 115.715 112.878 2.837 RESID 164 (T): HA 5.132 5.132 4.783 0.349 RESID 164 (T): CA 59.491 59.491 60.100 -0.609 RESID 164 (T): CB 70.652 70.652 72.005 -1.353 RESID 164 (T): H 8.752 8.752 7.702 1.050 RESID 165 (A): N 125.138 125.138 121.866 3.272 RESID 165 (A): HA 4.240 4.240 4.553 -0.313 RESID 165 (A): CA 53.464 53.464 51.350 2.114 RESID 165 (A): CB 19.776 19.776 19.754 0.022 RESID 165 (A): H 9.426 9.426 8.443 0.983 RESID 166 (K): N 112.607 112.607 124.118 -11.511 RESID 166 (K): HA 4.504 4.504 4.166 0.338 RESID 166 (K): CA 53.398 53.398 58.604 -5.206 RESID 166 (K): CB 38.560 38.560 32.689 5.871 RESID 166 (K): H 7.267 7.267 8.165 -0.898 RESID 167 (K): N 120.513 120.513 118.205 2.308 RESID 167 (K): HA 4.061 4.061 4.459 -0.398 RESID 167 (K): CA 57.855 57.855 54.892 2.963 RESID 167 (K): CB 32.998 32.998 34.143 -1.145 RESID 167 (K): H 8.713 8.713 7.767 0.946 RESID 168 (V): N 132.743 132.743 120.856 11.887 RESID 168 (V): HA 4.884 4.884 3.992 0.892 RESID 168 (V): CA 62.093 62.093 62.748 -0.655 RESID 168 (V): CB 33.166 33.166 32.320 0.846 RESID 168 (V): H 9.300 9.300 8.344 0.956 RESID 169 (V): N 127.043 127.043 124.875 2.168 RESID 169 (V): HA 4.527 4.527 4.830 -0.303 RESID 169 (V): CA 61.389 61.389 61.251 0.138 RESID 169 (V): CB 36.611 36.611 33.366 3.245 RESID 169 (V): H 8.498 8.498 8.379 0.119 RESID 170 (V): N 127.030 127.030 125.285 1.745 RESID 170 (V): HA 4.150 4.150 4.961 -0.811 RESID 170 (V): CA 61.342 61.342 60.423 0.919 RESID 170 (V): CB 29.876 29.876 36.885 -7.009 RESID 170 (V): H 8.654 8.654 7.926 0.728 RESID 171 (E): N 131.339 131.339 123.301 8.038 RESID 171 (E): HA 4.130 4.130 4.773 -0.643 RESID 171 (E): CA 57.890 57.890 55.823 2.067 RESID 171 (E): CB 29.594 29.594 29.764 -0.170 RESID 171 (E): H 8.799 8.799 8.450 0.349 RESID 172 (D): N 112.112 112.112 127.442 -15.330 RESID 172 (D): HA 4.869 4.869 4.365 0.504 RESID 172 (D): CA 52.927 52.927 56.458 -3.531 RESID 172 (D): CB 43.913 43.913 41.278 2.635 RESID 172 (D): H 8.134 8.134 8.892 -0.758 RESID 173 (C): N 115.570 115.570 113.586 1.984 RESID 173 (C): HA 4.709 4.709 4.558 0.151 RESID 173 (C): CA 55.263 55.263 58.299 -3.036 RESID 173 (C): CB 31.551 31.551 28.943 2.608 RESID 173 (C): H 8.819 8.819 7.470 1.349 RESID 174 (G): N 103.485 103.485 106.195 -2.710 RESID 174 (G): CA 45.524 45.524 42.813 2.711 RESID 174 (G): H 6.757 6.757 8.409 -1.652 RESID 175 (Q): N 121.005 121.005 119.020 1.985 RESID 175 (Q): HA 5.044 5.044 4.515 0.529 RESID 175 (Q): CA 54.865 54.865 55.965 -1.099 RESID 175 (Q): H 9.149 9.149 7.496 1.653 RESID 176 (L): N 127.098 127.098 120.626 6.472 RESID 176 (L): HA 4.579 4.579 4.500 0.079 RESID 176 (L): CA 55.403 55.403 53.858 1.545 RESID 176 (L): CB 43.872 43.872 43.552 0.320 RESID 176 (L): H 9.093 9.093 8.309 0.784 RESID 177 (S): N 120.707 120.707 122.410 -1.703 RESID 177 (S): HA 4.270 4.270 4.561 -0.291 RESID 177 (S): CA 60.298 60.298 59.960 0.338 RESID 177 (S): CB 64.203 64.203 63.834 0.369 RESID 177 (S): H 8.238 8.238 8.763 -0.525 N HA C CA CB H RESID 3 (T): 2.090 ----- ----- 0.331 -0.036 0.327 RESID 7 (P): ----- -0.398 ----- 1.643 0.308 ----- RESID 8 (N): ----- ----- ----- -1.433 -0.951 ----- RESID 9 (P): ----- 0.194 ----- 1.728 0.593 ----- RESID 10 (R): ----- 1.331 ----- -1.350 2.694 ----- RESID 11 (V): -4.568 0.864 ----- -2.880 0.755 0.961 RESID 12 (F): -6.930 1.286 ----- 0.113 1.357 0.726 RESID 13 (F): -7.262 0.250 ----- -2.018 2.025 1.644 RESID 14 (D): 5.859 0.525 ----- 2.384 -2.013 1.006 RESID 15 (M): -3.954 0.869 ----- -2.987 -2.274 0.368 RESID 16 (S): -3.308 0.040 ----- -1.064 -0.863 1.707 RESID 17 (V): -0.560 0.027 ----- -0.385 -0.623 0.371 RESID 18 (G): 11.447 ----- ----- 5.539 ----- 1.180 RESID 19 (G): -11.466 ----- ----- -1.395 ----- 0.337 RESID 20 (Q): 2.760 ----- ----- -3.426 ----- -0.827 RESID 21 (P): ----- -0.603 ----- 4.484 -0.631 ----- RESID 22 (A): ----- 0.676 ----- -1.449 1.720 ----- RESID 23 (G): -8.148 ----- ----- -1.504 ----- -0.862 RESID 24 (R): 1.913 1.205 ----- -1.673 ----- 0.516 RESID 25 (I): 6.903 0.063 ----- 0.185 1.254 1.235 RESID 26 (V): 3.772 0.604 ----- -0.026 -0.089 0.678 RESID 27 (M): 0.152 0.265 ----- -0.160 2.627 1.528 RESID 28 (E): -1.822 0.032 ----- -0.925 -1.487 0.674 RESID 29 (L): 1.039 0.286 ----- -1.805 -0.172 0.301 RESID 30 (F): 1.542 0.537 ----- -3.620 -4.937 1.362 RESID 31 (A): 5.555 -0.470 ----- 3.214 -0.674 0.720 RESID 32 (D): -12.529 -0.366 ----- -0.517 -1.431 -0.250 RESID 33 (T): 1.169 0.206 ----- 0.015 2.662 -0.770 RESID 34 (T): -1.834 0.416 ----- -7.167 0.187 0.615 RESID 35 (P): ----- -0.424 ----- 5.975 -1.478 ----- RESID 36 (R): ----- -0.137 ----- 1.679 -0.788 ----- RESID 37 (T): 11.299 0.096 ----- 2.203 1.133 1.683 RESID 38 (A): 3.468 0.661 ----- -0.574 0.683 1.450 RESID 39 (E): -2.173 0.455 ----- -1.662 -0.557 0.100 RESID 40 (N): -1.127 -0.263 ----- 0.395 1.942 -0.680 RESID 41 (F): -1.576 0.037 ----- 0.927 1.650 -0.308 RESID 42 (R): -0.050 -0.377 ----- 1.194 -0.080 1.652 RESID 43 (A): -4.907 0.319 ----- -1.266 -0.492 -0.153 RESID 44 (L): 1.594 -0.316 ----- -1.000 -0.444 -0.473 RESID 45 (C): 2.236 -0.656 ----- 2.047 0.597 0.333 RESID 46 (T): -3.728 0.301 ----- -2.763 1.147 -0.782 RESID 47 (G): 3.400 ----- ----- -2.444 ----- -0.318 RESID 48 (E): -5.720 0.290 ----- 1.062 ----- -0.601 RESID 49 (K): 0.355 0.312 ----- -3.764 -1.517 1.557 RESID 50 (G): 1.252 ----- ----- 0.719 ----- -0.992 RESID 51 (T): 7.836 -0.039 ----- 1.568 ----- 1.330 RESID 52 (G): 1.472 ----- ----- -2.134 ----- 0.045 RESID 53 (R): 1.936 -0.186 ----- 3.058 ----- 2.555 RESID 54 (S): -4.802 0.062 ----- -1.082 0.847 0.416 RESID 55 (G): 1.743 ----- ----- 0.060 ----- -0.122 RESID 56 (K): -1.893 ----- ----- -3.776 ----- -0.061 RESID 57 (P): ----- -0.559 ----- 2.969 -1.426 ----- RESID 58 (L): ----- -0.631 ----- -2.280 -3.223 ----- RESID 59 (H): -2.997 0.689 ----- -3.774 6.719 -1.987 RESID 60 (Y): 1.962 -0.575 ----- 0.674 -3.689 1.426 RESID 61 (K): 4.244 -1.190 ----- 3.438 0.074 -2.976 RESID 62 (D): 4.263 -0.390 ----- 2.622 -1.764 1.538 RESID 63 (S): 0.497 0.536 ----- -0.941 3.271 -0.366 RESID 64 (S): -0.584 1.162 ----- -0.751 0.570 1.314 RESID 65 (F): 3.045 0.396 ----- -1.200 -4.185 -0.024 RESID 66 (H): -3.731 0.106 ----- 1.340 1.668 -1.522 RESID 67 (R): -0.978 0.718 ----- -5.094 2.006 -1.264 RESID 68 (V): 10.954 -0.426 ----- 1.302 -0.202 1.317 RESID 69 (I): 9.045 0.520 ----- -2.932 2.389 0.160 RESID 70 (P): ----- -0.449 ----- 2.350 -0.453 ----- RESID 71 (G): ----- ----- ----- 0.423 ----- ----- RESID 72 (F): -4.100 1.084 ----- -2.095 ----- -0.394 RESID 73 (M): -11.891 0.790 ----- -3.833 1.149 -0.117 RESID 74 (C): 5.785 -0.063 ----- -1.784 0.066 0.684 RESID 75 (Q): 7.984 0.102 ----- 0.488 -1.556 0.873 RESID 76 (G): -1.952 ----- ----- 1.069 ----- -1.120 RESID 77 (G): -1.902 ----- ----- 3.334 ----- 1.843 RESID 78 (D): 6.453 -0.230 ----- -0.879 ----- 1.790 RESID 79 (F): -2.004 0.594 ----- -1.049 -1.215 -1.312 RESID 80 (T): -3.034 0.656 ----- -1.730 0.196 -0.496 RESID 81 (A): 7.030 0.791 ----- -1.429 2.036 1.768 RESID 82 (G): -3.483 ----- ----- 0.757 ----- -0.217 RESID 83 (N): -5.169 0.333 ----- -1.496 ----- -1.033 RESID 84 (G): 2.327 ----- ----- 0.088 ----- 1.715 RESID 85 (T): -1.035 0.479 ----- -0.248 ----- -0.416 RESID 86 (G): 1.682 ----- ----- -1.438 ----- 1.105 RESID 87 (G): 3.965 ----- ----- -0.703 ----- 0.922 RESID 88 (E): 0.347 0.539 ----- 0.355 ----- -0.983 RESID 89 (S): 1.057 0.752 ----- -1.160 4.699 0.123 RESID 90 (I): -11.858 -0.405 ----- 4.084 -1.928 0.273 RESID 91 (Y): -1.838 0.301 ----- -3.656 0.073 -0.825 RESID 92 (G): -1.428 ----- ----- -0.525 ----- -0.883 RESID 93 (A): 5.192 0.296 ----- 2.955 ----- 0.352 RESID 94 (K): -4.829 0.901 ----- -0.590 1.152 0.205 RESID 95 (F): -2.228 0.527 ----- -1.528 2.368 0.873 RESID 96 (A): 0.097 -0.554 ----- 1.344 -1.224 0.138 RESID 97 (D): -5.135 -0.425 ----- 0.915 -0.545 0.199 RESID 98 (E): 9.537 -0.463 ----- 3.803 1.235 0.954 RESID 99 (N): -15.802 -0.418 ----- -0.525 0.177 -1.596 RESID 100 (F): -5.666 1.388 ----- -1.639 -0.532 0.223 RESID 101 (I): -2.163 -0.877 ----- 4.155 0.397 -0.405 RESID 102 (K): -3.058 0.407 ----- -2.947 -0.089 0.645 RESID 103 (K): -1.017 0.448 ----- -1.957 1.724 0.153 RESID 104 (H): 0.791 -0.408 ----- 2.251 -6.770 2.191 RESID 105 (T): -9.422 -0.231 ----- -0.283 2.086 -1.732 RESID 106 (G): -1.931 ----- ----- -0.406 ----- -0.688 RESID 107 (P): ----- -0.972 ----- 1.146 ----- ----- RESID 108 (G): ----- ----- ----- 0.923 ----- ----- RESID 109 (I): 1.215 0.137 ----- -2.083 ----- -1.777 RESID 110 (L): 7.821 0.409 ----- 1.380 -0.403 0.150 RESID 111 (S): -2.876 0.860 ----- -2.370 3.336 0.479 RESID 112 (M): 2.360 -0.085 ----- -0.053 -4.989 0.672 RESID 113 (A): 2.262 -0.462 ----- -0.124 -1.769 0.027 RESID 114 (N): -7.241 -0.377 ----- -0.361 1.179 -0.678 RESID 115 (A): 0.974 0.495 ----- -1.259 -0.530 0.747 RESID 116 (G): -1.795 ----- ----- -3.114 ----- -0.758 RESID 117 (P): ----- -0.481 ----- 2.633 ----- ----- RESID 118 (N): ----- -0.683 ----- 1.593 -2.532 ----- RESID 119 (T): -0.251 0.342 ----- -3.010 0.672 1.361 RESID 120 (N): 3.081 -0.684 ----- 3.405 -2.088 -0.702 RESID 121 (G): -3.004 ----- ----- 1.038 ----- 0.510 RESID 122 (S): -2.075 0.059 ----- 0.054 ----- 0.631 RESID 123 (Q): 1.919 1.185 ----- -0.155 3.779 -0.106 RESID 124 (F): -1.267 1.000 ----- -1.665 2.669 0.172 RESID 125 (F): -0.517 0.425 ----- -1.595 0.201 1.833 RESID 126 (I): 2.512 -0.238 ----- 1.505 -1.554 1.127 RESID 127 (C): 8.217 -0.409 ----- 3.226 -2.804 1.070 RESID 128 (T): -7.410 -0.503 ----- -1.048 -2.799 -0.105 RESID 129 (A): -4.570 0.160 ----- -2.182 3.679 -0.928 RESID 130 (K): 1.174 -0.760 ----- 2.636 -1.860 1.178 RESID 131 (T): 3.208 -0.609 ----- -5.491 -0.284 -1.102 RESID 132 (E): 4.558 0.420 ----- 5.294 -2.375 1.176 RESID 133 (W): -3.386 -1.203 ----- 0.972 -3.543 0.654 RESID 134 (L): -1.329 0.083 ----- -1.776 -1.783 -0.496 RESID 135 (D): 3.066 0.702 ----- 0.690 -0.363 0.650 RESID 136 (G): 2.552 ----- ----- -1.098 ----- 1.746 RESID 137 (K): -2.627 -0.324 ----- 1.235 ----- -0.081 RESID 138 (H): -3.084 ----- ----- -2.710 1.921 -0.890 RESID 139 (V): 11.015 -0.685 ----- 1.540 -0.187 0.571 RESID 140 (V): 11.584 -0.210 ----- 1.347 -2.792 0.938 RESID 141 (F): -4.409 0.475 ----- -1.170 2.148 -0.671 RESID 142 (G): 0.311 ----- ----- 2.869 ----- -0.778 RESID 143 (Q): -2.844 0.321 ----- -2.337 ----- 1.404 RESID 144 (V): 8.688 -0.451 ----- 3.267 -3.114 1.465 RESID 145 (V): 1.012 0.463 ----- -0.527 0.492 1.150 RESID 146 (E): -2.390 0.082 ----- -0.049 2.252 -0.580 RESID 147 (G): 1.375 ----- ----- 2.291 ----- 1.285 RESID 148 (M): 2.703 0.296 ----- 0.496 ----- 0.178 RESID 149 (D): -3.725 0.038 ----- -0.709 -1.161 1.028 RESID 150 (V): 6.504 -0.237 ----- 0.030 0.179 -0.564 RESID 151 (V): -0.021 -0.561 ----- 2.670 -1.087 0.223 RESID 152 (K): -4.226 0.415 ----- -2.099 -1.600 -0.413 RESID 153 (A): 2.160 0.096 ----- -0.023 -1.097 0.107 RESID 154 (I): 0.089 -0.449 ----- 0.994 0.897 0.445 RESID 155 (E): 1.980 -0.239 ----- -0.416 1.454 0.715 RESID 156 (K): -6.280 -0.009 ----- -0.611 0.006 -0.251 RESID 157 (V): -8.605 0.923 ----- -4.664 0.041 -0.571 RESID 158 (G): 5.441 ----- ----- -1.182 ----- 0.144 RESID 159 (S): -5.590 0.266 ----- -0.103 ----- 0.558 RESID 160 (S): 4.164 -0.350 ----- 5.155 -2.749 1.262 RESID 161 (S): -4.335 0.233 ----- -2.492 1.494 -0.833 RESID 162 (G): 5.245 ----- ----- -1.676 ----- 0.293 RESID 163 (R): -0.715 0.456 ----- 0.827 ----- -0.772 RESID 164 (T): 2.837 0.349 ----- -0.609 -1.353 1.050 RESID 165 (A): 3.272 -0.313 ----- 2.114 0.022 0.983 RESID 166 (K): -11.511 0.338 ----- -5.206 5.871 -0.898 RESID 167 (K): 2.308 -0.398 ----- 2.963 -1.145 0.946 RESID 168 (V): 11.887 0.892 ----- -0.655 0.846 0.956 RESID 169 (V): 2.168 -0.303 ----- 0.138 3.245 0.119 RESID 170 (V): 1.745 -0.811 ----- 0.919 -7.009 0.728 RESID 171 (E): 8.038 -0.643 ----- 2.067 -0.170 0.349 RESID 172 (D): -15.330 0.504 ----- -3.531 2.635 -0.758 RESID 173 (C): 1.984 0.151 ----- -3.036 2.608 1.349 RESID 174 (G): -2.710 ----- ----- 2.711 ----- -1.652 RESID 175 (Q): 1.985 0.529 ----- -1.099 ----- 1.653 RESID 176 (L): 6.472 0.079 ----- 1.545 0.320 0.784 RESID 177 (S): -1.703 -0.291 ----- 0.338 0.369 -0.525 DATA CS_STAT_INFO N RMS: 5.235 ppm Count: 157 Average Difference: -0.037 +/- 5.251 ppm DATA CS_STAT_INFO HA RMS: 0.597 ppm Count: 191 Average Difference: -0.034 +/- 0.597 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: 2.273 ppm Count: 173 Average Difference: 0.145 +/- 2.275 ppm DATA CS_STAT_INFO CB RMS: 2.178 ppm Count: 126 Average Difference: 0.017 +/- 2.187 ppm DATA CS_STAT_INFO HN RMS: 0.999 ppm Count: 157 Average Difference: -0.259 +/- 0.968 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (F): N 122.249 122.249 120.179 2.070 RESID 2 (F): HA 4.730 4.730 4.525 0.205 RESID 2 (F): CA 57.735 57.735 57.960 -0.225 RESID 2 (F): CB 39.793 39.793 39.847 -0.054 RESID 2 (F): H 8.379 8.379 8.061 0.318 RESID 3 (T): N 117.496 117.496 116.171 1.325 RESID 3 (T): CA 61.631 61.631 61.585 0.046 RESID 3 (T): CB 69.982 69.982 70.332 -0.350 RESID 3 (T): H 8.086 8.086 8.423 -0.337 RESID 7 (P): HA 4.425 4.425 4.395 0.030 RESID 7 (P): CA 62.500 62.500 62.171 0.329 RESID 7 (P): CB 32.050 32.050 31.297 0.753 RESID 8 (N): CA 51.400 51.400 52.430 -1.030 RESID 8 (N): CB 38.100 38.100 39.038 -0.938 RESID 9 (P): HA 4.750 4.750 4.446 0.304 RESID 9 (P): CA 63.016 63.016 62.596 0.420 RESID 9 (P): CB 33.320 33.320 31.635 1.685 RESID 10 (R): HA 5.639 5.639 4.376 1.263 RESID 10 (R): CA 54.672 54.672 56.130 -1.458 RESID 10 (R): CB 33.705 33.705 31.087 2.618 RESID 11 (V): N 115.123 115.123 119.050 -3.927 RESID 11 (V): HA 5.320 5.320 4.478 0.842 RESID 11 (V): CA 58.338 58.338 61.408 -3.070 RESID 11 (V): CB 35.714 35.714 35.079 0.635 RESID 11 (V): H 9.151 9.151 8.200 0.951 RESID 12 (F): N 116.080 116.080 123.947 -7.867 RESID 12 (F): HA 6.130 6.130 5.256 0.874 RESID 12 (F): CA 55.550 55.550 56.351 -0.801 RESID 12 (F): CB 44.022 44.022 43.569 0.453 RESID 12 (F): H 8.662 8.662 8.096 0.566 RESID 13 (F): N 116.177 116.177 123.674 -7.497 RESID 13 (F): HA 5.342 5.342 5.411 -0.069 RESID 13 (F): CA 53.220 53.220 55.519 -2.299 RESID 13 (F): CB 43.845 43.845 41.903 1.942 RESID 13 (F): H 8.961 8.961 7.725 1.236 RESID 14 (D): N 124.431 124.431 118.795 5.636 RESID 14 (D): HA 5.481 5.481 5.170 0.311 RESID 14 (D): CA 54.813 54.813 52.397 2.416 RESID 14 (D): CB 41.831 41.831 44.121 -2.290 RESID 14 (D): H 9.212 9.212 8.563 0.649 RESID 15 (M): N 118.594 118.594 122.014 -3.420 RESID 15 (M): HA 5.726 5.726 4.911 0.815 RESID 15 (M): CA 52.013 52.013 55.740 -3.727 RESID 15 (M): CB 31.692 31.692 33.846 -2.154 RESID 15 (M): H 8.683 8.683 8.585 0.098 RESID 16 (S): N 118.039 118.039 119.093 -1.054 RESID 16 (S): HA 5.123 5.123 4.867 0.256 RESID 16 (S): CA 56.684 56.684 57.719 -1.035 RESID 16 (S): CB 65.897 65.897 67.437 -1.540 RESID 16 (S): H 9.728 9.728 8.107 1.621 RESID 17 (V): N 120.337 120.337 119.036 1.301 RESID 17 (V): HA 4.718 4.718 4.630 0.088 RESID 17 (V): CA 61.450 61.450 61.380 0.070 RESID 17 (V): CB 34.587 34.587 35.559 -0.972 RESID 17 (V): H 8.633 8.633 8.286 0.347 RESID 18 (G): N 118.094 118.094 109.454 8.640 RESID 18 (G): CA 47.383 47.383 42.722 4.661 RESID 18 (G): H 9.764 9.764 8.537 1.227 RESID 19 (G): N 105.454 105.454 119.305 -13.851 RESID 19 (G): CA 44.888 44.888 46.434 -1.546 RESID 19 (G): H 9.266 9.266 9.467 -0.201 RESID 20 (Q): N 118.974 118.974 115.938 3.036 RESID 20 (Q): CA 52.016 52.016 55.469 -3.453 RESID 20 (Q): H 7.397 7.397 8.334 -0.937 RESID 21 (P): HA 4.271 4.271 4.825 -0.554 RESID 21 (P): CA 64.150 64.150 59.905 4.245 RESID 21 (P): CB 32.087 32.087 32.334 -0.247 RESID 22 (A): HA 4.678 4.678 4.091 0.587 RESID 22 (A): CA 51.291 51.291 53.089 -1.798 RESID 22 (A): CB 21.050 21.050 19.244 1.806 RESID 23 (G): N 105.987 105.987 113.714 -7.727 RESID 23 (G): CA 44.068 44.068 45.432 -1.364 RESID 23 (G): H 7.679 7.679 8.531 -0.852 RESID 24 (R): N 119.803 119.803 118.218 1.585 RESID 24 (R): HA 5.618 5.618 4.483 1.135 RESID 24 (R): CA 54.707 54.707 56.452 -1.745 RESID 24 (R): H 8.166 8.166 7.742 0.424 RESID 25 (I): N 125.907 125.907 118.938 6.969 RESID 25 (I): HA 4.610 4.610 4.562 0.048 RESID 25 (I): CA 60.707 60.707 60.618 0.089 RESID 25 (I): CB 41.638 41.638 40.714 0.924 RESID 25 (I): H 9.465 9.465 8.267 1.198 RESID 26 (V): N 126.667 126.667 122.403 4.264 RESID 26 (V): HA 4.972 4.972 4.355 0.617 RESID 26 (V): CA 61.542 61.542 61.587 -0.045 RESID 26 (V): CB 33.449 33.449 34.147 -0.698 RESID 26 (V): H 8.912 8.912 8.212 0.700 RESID 27 (M): N 127.395 127.395 126.587 0.808 RESID 27 (M): HA 4.899 4.899 4.850 0.049 RESID 27 (M): CA 54.199 54.199 54.441 -0.242 RESID 27 (M): CB 36.901 36.901 34.250 2.651 RESID 27 (M): H 9.502 9.502 8.094 1.408 RESID 28 (E): N 123.887 123.887 126.180 -2.293 RESID 28 (E): HA 4.917 4.917 4.942 -0.025 RESID 28 (E): CA 54.395 54.395 55.454 -1.059 RESID 28 (E): CB 32.923 32.923 33.777 -0.854 RESID 28 (E): H 8.896 8.896 8.699 0.197 RESID 29 (L): N 122.571 122.571 122.569 0.002 RESID 29 (L): HA 4.752 4.752 4.481 0.271 RESID 29 (L): CA 51.900 51.900 53.450 -1.550 RESID 29 (L): CB 43.834 43.834 44.485 -0.651 RESID 29 (L): H 8.281 8.281 8.640 -0.359 RESID 30 (F): N 124.012 124.012 124.909 -0.897 RESID 30 (F): HA 5.112 5.112 4.661 0.451 RESID 30 (F): CA 52.997 52.997 56.678 -3.681 RESID 30 (F): CB 35.052 35.052 39.968 -4.916 RESID 30 (F): H 9.124 9.124 7.934 1.190 RESID 31 (A): N 131.163 131.163 124.443 6.720 RESID 31 (A): HA 3.890 3.890 4.492 -0.602 RESID 31 (A): CA 54.679 54.679 51.362 3.317 RESID 31 (A): CB 18.692 18.692 19.605 -0.913 RESID 31 (A): H 8.549 8.549 7.823 0.726 RESID 32 (D): N 113.866 113.866 126.792 -12.926 RESID 32 (D): HA 4.270 4.270 4.653 -0.383 RESID 32 (D): CA 55.214 55.214 55.988 -0.774 RESID 32 (D): CB 39.528 39.528 41.198 -1.670 RESID 32 (D): H 8.624 8.624 8.741 -0.117 RESID 33 (T): N 114.350 114.350 112.556 1.794 RESID 33 (T): HA 4.410 4.410 4.164 0.246 RESID 33 (T): CA 64.778 64.778 64.729 0.049 RESID 33 (T): CB 70.914 70.914 68.757 2.158 RESID 33 (T): H 7.713 7.713 8.604 -0.891 RESID 34 (T): N 111.150 111.150 112.869 -1.719 RESID 34 (T): HA 4.550 4.550 4.176 0.374 RESID 34 (T): CA 57.488 57.488 64.809 -7.321 RESID 34 (T): CB 69.615 69.615 69.584 0.031 RESID 34 (T): H 8.672 8.672 8.323 0.349 RESID 35 (P): HA 4.490 4.490 4.933 -0.443 RESID 35 (P): CA 66.051 66.051 60.332 5.719 RESID 35 (P): CB 31.400 31.400 33.279 -1.879 RESID 36 (R): HA 4.048 4.048 4.263 -0.215 RESID 36 (R): CA 60.075 60.075 58.399 1.676 RESID 36 (R): CB 29.640 29.640 30.515 -0.875 RESID 37 (T): N 123.190 123.190 111.815 11.375 RESID 37 (T): HA 4.051 4.051 4.123 -0.072 RESID 37 (T): CA 67.405 67.405 65.645 1.760 RESID 37 (T): CB 68.938 68.938 67.807 1.131 RESID 37 (T): H 10.152 10.152 8.522 1.630 RESID 38 (A): N 125.206 125.206 122.635 2.571 RESID 38 (A): HA 4.140 4.140 3.982 0.158 RESID 38 (A): CA 55.748 55.748 56.472 -0.724 RESID 38 (A): CB 18.579 18.579 18.335 0.244 RESID 38 (A): H 9.031 9.031 7.877 1.154 RESID 39 (E): N 117.656 117.656 121.011 -3.355 RESID 39 (E): HA 4.528 4.528 4.065 0.463 RESID 39 (E): CA 58.126 58.126 59.694 -1.568 RESID 39 (E): CB 28.429 28.429 28.864 -0.435 RESID 39 (E): H 8.031 8.031 8.281 -0.250 RESID 40 (N): N 115.188 115.188 117.788 -2.600 RESID 40 (N): HA 4.006 4.006 4.425 -0.419 RESID 40 (N): CA 56.750 56.750 56.123 0.627 RESID 40 (N): CB 40.005 40.005 38.577 1.428 RESID 40 (N): H 7.122 7.122 7.881 -0.759 RESID 41 (F): N 117.401 117.401 120.141 -2.740 RESID 41 (F): HA 4.080 4.080 4.302 -0.222 RESID 41 (F): CA 61.836 61.836 60.851 0.985 RESID 41 (F): CB 40.068 40.068 38.967 1.101 RESID 41 (F): H 6.997 6.997 7.907 -0.910 RESID 42 (R): N 118.815 118.815 121.554 -2.739 RESID 42 (R): HA 3.663 3.663 3.861 -0.198 RESID 42 (R): CA 60.544 60.544 59.618 0.926 RESID 42 (R): CB 30.322 30.322 30.602 -0.280 RESID 42 (R): H 8.964 8.964 8.131 0.833 RESID 43 (A): N 118.326 118.326 122.374 -4.048 RESID 43 (A): HA 4.130 4.130 3.851 0.279 RESID 43 (A): CA 54.383 54.383 55.350 -0.967 RESID 43 (A): CB 18.368 18.368 18.906 -0.538 RESID 43 (A): H 8.557 8.557 8.198 0.359 RESID 44 (L): N 122.443 122.443 121.723 0.720 RESID 44 (L): HA 3.850 3.850 4.102 -0.252 RESID 44 (L): CA 56.788 56.788 57.712 -0.924 RESID 44 (L): CB 41.023 41.023 41.369 -0.346 RESID 44 (L): H 7.919 7.919 8.154 -0.235 RESID 45 (C): N 119.003 119.003 116.493 2.510 RESID 45 (C): HA 3.531 3.531 3.981 -0.450 RESID 45 (C): CA 63.917 63.917 61.642 2.275 RESID 45 (C): CB 27.008 27.008 25.668 1.340 RESID 45 (C): H 7.877 7.877 7.474 0.403 RESID 46 (T): N 107.776 107.776 111.900 -4.124 RESID 46 (T): HA 4.423 4.423 3.911 0.512 RESID 46 (T): CA 62.810 62.810 65.065 -2.255 RESID 46 (T): CB 69.512 69.512 69.027 0.485 RESID 46 (T): H 7.810 7.810 7.736 0.074 RESID 47 (G): N 110.328 110.328 105.278 5.050 RESID 47 (G): CA 44.979 44.979 46.465 -1.486 RESID 47 (G): H 8.021 8.021 8.119 -0.098 RESID 48 (E): N 116.816 116.816 122.895 -6.079 RESID 48 (E): HA 4.129 4.129 3.991 0.138 RESID 48 (E): CA 58.071 58.071 57.006 1.065 RESID 48 (E): H 7.919 7.919 8.517 -0.598 RESID 49 (K): N 119.454 119.454 119.095 0.359 RESID 49 (K): HA 4.296 4.296 3.905 0.391 RESID 49 (K): CA 54.513 54.513 58.557 -4.044 RESID 49 (K): CB 30.539 30.539 32.312 -1.773 RESID 49 (K): H 9.267 9.267 7.876 1.391 RESID 50 (G): N 106.177 106.177 105.384 0.793 RESID 50 (G): CA 45.984 45.984 46.027 -0.043 RESID 50 (G): H 7.395 7.395 8.250 -0.855 RESID 51 (T): N 120.885 120.885 113.401 7.484 RESID 51 (T): HA 4.137 4.137 4.016 0.121 RESID 51 (T): CA 62.895 62.895 62.954 -0.059 RESID 51 (T): H 8.619 8.619 7.549 1.070 RESID 52 (G): N 112.534 112.534 113.840 -1.306 RESID 52 (G): CA 44.276 44.276 44.260 0.016 RESID 52 (G): H 8.441 8.441 7.765 0.676 RESID 53 (R): N 125.747 125.747 124.537 1.210 RESID 53 (R): HA 4.086 4.086 4.069 0.017 RESID 53 (R): CA 58.689 58.689 57.526 1.163 RESID 53 (R): H 10.615 10.615 8.492 2.123 RESID 54 (S): N 113.827 113.827 112.633 1.194 RESID 54 (S): HA 4.273 4.273 4.660 -0.387 RESID 54 (S): CA 59.476 59.476 57.805 1.671 RESID 54 (S): CB 64.099 64.099 64.474 -0.375 RESID 54 (S): H 9.261 9.261 7.841 1.420 RESID 55 (G): N 108.891 108.891 106.085 2.806 RESID 55 (G): CA 45.106 45.106 44.974 0.133 RESID 55 (G): H 7.867 7.867 7.951 -0.084 RESID 56 (K): N 119.787 119.787 120.669 -0.882 RESID 56 (K): CA 52.579 52.579 55.963 -3.384 RESID 56 (K): H 7.702 7.702 8.137 -0.435 RESID 57 (P): HA 4.170 4.170 4.587 -0.417 RESID 57 (P): CA 63.485 63.485 61.614 1.871 RESID 57 (P): CB 32.245 32.245 32.666 -0.421 RESID 58 (L): HA 3.663 3.663 4.210 -0.547 RESID 58 (L): CA 52.558 52.558 55.097 -2.539 RESID 58 (L): CB 39.107 39.107 42.281 -3.174 RESID 59 (H): N 122.575 122.575 125.124 -2.549 RESID 59 (H): HA 5.292 5.292 5.039 0.253 RESID 59 (H): CA 51.334 51.334 55.550 -4.216 RESID 59 (H): CB 35.571 35.571 31.643 3.928 RESID 59 (H): H 6.567 6.567 8.111 -1.544 RESID 60 (Y): N 120.655 120.655 123.910 -3.255 RESID 60 (Y): HA 4.525 4.525 4.724 -0.199 RESID 60 (Y): CA 57.055 57.055 57.311 -0.256 RESID 60 (Y): CB 38.500 38.500 41.299 -2.799 RESID 60 (Y): H 8.266 8.266 8.364 -0.098 RESID 61 (K): N 125.243 125.243 120.911 4.332 RESID 61 (K): HA 3.215 3.215 3.583 -0.368 RESID 61 (K): CA 58.914 58.914 56.267 2.647 RESID 61 (K): CB 32.175 32.175 33.001 -0.826 RESID 61 (K): H 5.785 5.785 8.033 -2.248 RESID 62 (D): N 122.680 122.680 119.993 2.687 RESID 62 (D): HA 4.164 4.164 4.476 -0.312 RESID 62 (D): CA 57.302 57.302 55.249 2.053 RESID 62 (D): CB 39.495 39.495 41.135 -1.640 RESID 62 (D): H 9.353 9.353 7.732 1.621 RESID 63 (S): N 114.639 114.639 115.413 -0.774 RESID 63 (S): HA 4.709 4.709 4.393 0.317 RESID 63 (S): CA 58.581 58.581 59.485 -0.904 RESID 63 (S): CB 65.438 65.438 62.162 3.276 RESID 63 (S): H 8.066 8.066 8.721 -0.655 RESID 64 (S): N 112.740 112.740 111.567 1.173 RESID 64 (S): HA 5.841 5.841 4.692 1.149 RESID 64 (S): CA 57.088 57.088 58.095 -1.007 RESID 64 (S): CB 67.033 67.033 65.805 1.228 RESID 64 (S): H 9.180 9.180 7.990 1.190 RESID 65 (F): N 124.057 124.057 121.014 3.043 RESID 65 (F): HA 5.331 5.331 4.975 0.356 RESID 65 (F): CA 55.961 55.961 57.066 -1.105 RESID 65 (F): CB 36.541 36.541 41.171 -4.630 RESID 65 (F): H 8.393 8.393 8.346 0.047 RESID 66 (H): N 119.715 119.715 122.961 -3.246 RESID 66 (H): HA 4.673 4.673 4.528 0.145 RESID 66 (H): CA 57.298 57.298 56.608 0.690 RESID 66 (H): CB 31.650 31.650 29.858 1.792 RESID 66 (H): H 7.568 7.568 9.028 -1.460 RESID 67 (R): N 122.563 122.563 126.491 -3.928 RESID 67 (R): HA 5.053 5.053 4.121 0.932 RESID 67 (R): CA 54.809 54.809 58.819 -4.010 RESID 67 (R): CB 33.617 33.617 31.558 2.059 RESID 67 (R): H 6.920 6.920 8.742 -1.822 RESID 68 (V): N 127.173 127.173 112.609 14.564 RESID 68 (V): HA 4.456 4.456 4.424 0.032 RESID 68 (V): CA 62.063 62.063 61.153 0.910 RESID 68 (V): CB 35.492 35.492 34.615 0.877 RESID 68 (V): H 9.270 9.270 7.366 1.904 RESID 69 (I): N 127.524 127.524 119.389 8.135 RESID 69 (I): HA 5.150 5.150 4.603 0.547 RESID 69 (I): CA 57.698 57.698 60.883 -3.186 RESID 69 (I): CB 40.369 40.369 39.678 0.691 RESID 69 (I): H 8.759 8.759 8.152 0.607 RESID 70 (P): HA 4.325 4.325 4.950 -0.625 RESID 70 (P): CA 63.240 63.240 59.707 3.533 RESID 70 (P): CB 32.028 32.028 34.117 -2.089 RESID 71 (G): CA 45.166 45.166 44.604 0.562 RESID 72 (F): N 119.119 119.119 123.620 -4.501 RESID 72 (F): HA 5.124 5.124 4.163 0.961 RESID 72 (F): CA 56.747 56.747 58.380 -1.633 RESID 72 (F): H 8.122 8.122 8.523 -0.401 RESID 73 (M): N 111.346 111.346 120.362 -9.016 RESID 73 (M): HA 5.215 5.215 4.745 0.470 RESID 73 (M): CA 54.949 54.949 56.929 -1.980 RESID 73 (M): CB 34.572 34.572 34.616 -0.044 RESID 73 (M): H 8.034 8.034 7.497 0.537 RESID 74 (C): N 115.076 115.076 109.790 5.286 RESID 74 (C): HA 4.834 4.834 4.936 -0.102 RESID 74 (C): CA 57.075 57.075 59.100 -2.025 RESID 74 (C): CB 30.417 30.417 30.352 0.065 RESID 74 (C): H 8.451 8.451 7.806 0.645 RESID 75 (Q): N 125.950 125.950 119.573 6.377 RESID 75 (Q): HA 5.154 5.154 4.952 0.202 RESID 75 (Q): CA 54.166 54.166 54.602 -0.436 RESID 75 (Q): CB 30.580 30.580 31.655 -1.075 RESID 75 (Q): H 9.347 9.347 8.909 0.438 RESID 76 (G): N 109.779 109.779 111.618 -1.839 RESID 76 (G): CA 44.815 44.815 43.963 0.852 RESID 76 (G): H 7.139 7.139 8.227 -1.088 RESID 77 (G): N 105.815 105.815 106.889 -1.074 RESID 77 (G): CA 46.916 46.916 44.777 2.139 RESID 77 (G): H 9.445 9.445 7.556 1.889 RESID 78 (D): N 123.976 123.976 118.234 5.742 RESID 78 (D): HA 4.418 4.418 4.041 0.377 RESID 78 (D): CA 51.877 51.877 54.360 -2.483 RESID 78 (D): H 10.073 10.073 8.546 1.527 RESID 79 (F): N 116.515 116.515 119.040 -2.525 RESID 79 (F): HA 4.982 4.982 4.458 0.524 RESID 79 (F): CA 56.110 56.110 57.103 -0.993 RESID 79 (F): CB 39.314 39.314 38.351 0.963 RESID 79 (F): H 6.746 6.746 8.375 -1.629 RESID 80 (T): N 110.199 110.199 116.231 -6.032 RESID 80 (T): HA 4.682 4.682 3.928 0.754 RESID 80 (T): CA 62.309 62.309 65.058 -2.749 RESID 80 (T): CB 68.403 68.403 68.829 -0.426 RESID 80 (T): H 7.609 7.609 7.741 -0.132 RESID 81 (A): N 126.287 126.287 117.853 8.434 RESID 81 (A): HA 4.510 4.510 3.808 0.702 RESID 81 (A): CA 52.280 52.280 54.011 -1.731 RESID 81 (A): CB 20.818 20.818 19.671 1.147 RESID 81 (A): H 8.807 8.807 8.104 0.703 RESID 82 (G): N 104.706 104.706 107.389 -2.683 RESID 82 (G): CA 46.484 46.484 45.446 1.038 RESID 82 (G): H 7.315 7.315 7.731 -0.416 RESID 83 (N): N 112.987 112.987 117.135 -4.148 RESID 83 (N): HA 4.631 4.631 4.168 0.463 RESID 83 (N): CA 51.894 51.894 53.649 -1.755 RESID 83 (N): H 7.339 7.339 8.546 -1.207 RESID 84 (G): N 110.814 110.814 108.344 2.470 RESID 84 (G): CA 45.120 45.120 44.738 0.382 RESID 84 (G): H 9.683 9.683 7.911 1.772 RESID 85 (T): N 112.311 112.311 114.214 -1.903 RESID 85 (T): HA 4.428 4.428 3.976 0.452 RESID 85 (T): CA 62.541 62.541 62.407 0.134 RESID 85 (T): H 7.957 7.957 8.217 -0.260 RESID 86 (G): N 113.502 113.502 108.421 5.081 RESID 86 (G): CA 45.267 45.267 45.486 -0.219 RESID 86 (G): H 8.749 8.749 7.873 0.876 RESID 87 (G): N 109.717 109.717 108.129 1.588 RESID 87 (G): CA 43.341 43.341 43.850 -0.509 RESID 87 (G): H 8.495 8.495 7.616 0.879 RESID 88 (E): N 118.617 118.617 118.378 0.239 RESID 88 (E): HA 4.471 4.471 4.087 0.384 RESID 88 (E): CA 56.495 56.495 56.293 0.202 RESID 88 (E): H 6.963 6.963 8.371 -1.408 RESID 89 (S): N 116.042 116.042 114.827 1.215 RESID 89 (S): HA 5.055 5.055 4.696 0.359 RESID 89 (S): CA 57.181 57.181 57.275 -0.094 RESID 89 (S): CB 68.648 68.648 64.636 4.012 RESID 89 (S): H 8.136 8.136 8.263 -0.127 RESID 90 (I): N 112.122 112.122 123.791 -11.669 RESID 90 (I): HA 3.947 3.947 4.553 -0.606 RESID 90 (I): CA 63.782 63.782 59.962 3.820 RESID 90 (I): CB 37.210 37.210 40.355 -3.145 RESID 90 (I): H 8.592 8.592 8.357 0.235 RESID 91 (Y): N 120.066 120.066 118.033 2.033 RESID 91 (Y): HA 4.663 4.663 4.129 0.534 RESID 91 (Y): CA 56.435 56.435 60.253 -3.818 RESID 91 (Y): CB 38.638 38.638 38.277 0.361 RESID 91 (Y): H 7.864 7.864 8.746 -0.882 RESID 92 (G): N 107.306 107.306 107.998 -0.692 RESID 92 (G): CA 44.446 44.446 46.825 -2.379 RESID 92 (G): H 7.268 7.268 8.198 -0.930 RESID 93 (A): N 124.504 124.504 121.448 3.056 RESID 93 (A): HA 4.243 4.243 3.765 0.478 RESID 93 (A): CA 54.687 54.687 52.715 1.972 RESID 93 (A): H 8.544 8.544 7.665 0.879 RESID 94 (K): N 113.707 113.707 122.839 -9.132 RESID 94 (K): HA 5.350 5.350 4.314 1.036 RESID 94 (K): CA 54.787 54.787 56.615 -1.828 RESID 94 (K): CB 35.549 35.549 33.058 2.491 RESID 94 (K): H 7.951 7.951 8.288 -0.337 RESID 95 (F): N 116.805 116.805 120.166 -3.361 RESID 95 (F): HA 5.069 5.069 4.574 0.495 RESID 95 (F): CA 55.568 55.568 57.484 -1.916 RESID 95 (F): CB 42.117 42.117 39.676 2.441 RESID 95 (F): H 9.117 9.117 8.356 0.761 RESID 96 (A): N 122.182 122.182 121.519 0.663 RESID 96 (A): HA 3.810 3.810 4.624 -0.814 RESID 96 (A): CA 52.337 52.337 49.414 2.923 RESID 96 (A): CB 19.438 19.438 20.463 -1.025 RESID 96 (A): H 8.426 8.426 7.523 0.903 RESID 97 (D): N 119.569 119.569 120.962 -1.393 RESID 97 (D): HA 4.243 4.243 4.648 -0.405 RESID 97 (D): CA 54.666 54.666 53.618 1.048 RESID 97 (D): CB 41.020 41.020 41.573 -0.553 RESID 97 (D): H 8.863 8.863 8.595 0.268 RESID 98 (E): N 131.204 131.204 120.704 10.500 RESID 98 (E): HA 3.821 3.821 4.465 -0.644 RESID 98 (E): CA 60.439 60.439 56.307 4.132 RESID 98 (E): CB 31.955 31.955 30.928 1.027 RESID 98 (E): H 9.329 9.329 8.380 0.949 RESID 99 (N): N 106.625 106.625 122.843 -16.218 RESID 99 (N): HA 4.153 4.153 4.514 -0.361 RESID 99 (N): CA 52.911 52.911 54.572 -1.661 RESID 99 (N): CB 39.458 39.458 39.167 0.291 RESID 99 (N): H 7.025 7.025 8.862 -1.837 RESID 100 (F): N 113.258 113.258 114.492 -1.234 RESID 100 (F): HA 5.970 5.970 4.558 1.412 RESID 100 (F): CA 55.865 55.865 58.215 -2.350 RESID 100 (F): CB 38.809 38.809 40.607 -1.798 RESID 100 (F): H 8.390 8.390 7.796 0.594 RESID 101 (I): N 120.720 120.720 117.199 3.521 RESID 101 (I): HA 3.570 3.570 4.546 -0.976 RESID 101 (I): CA 65.420 65.420 60.208 5.212 RESID 101 (I): CB 38.582 38.582 37.280 1.302 RESID 101 (I): H 8.165 8.165 7.819 0.346 RESID 102 (K): N 116.404 116.404 120.864 -4.460 RESID 102 (K): HA 4.400 4.400 3.821 0.579 RESID 102 (K): CA 54.831 54.831 58.315 -3.484 RESID 102 (K): CB 32.079 32.079 32.240 -0.161 RESID 102 (K): H 8.371 8.371 7.735 0.636 RESID 103 (K): N 119.481 119.481 119.532 -0.051 RESID 103 (K): HA 4.636 4.636 4.386 0.250 RESID 103 (K): CA 54.353 54.353 56.164 -1.812 RESID 103 (K): CB 34.482 34.482 33.105 1.377 RESID 103 (K): H 8.164 8.164 8.066 0.098 RESID 104 (H): N 122.337 122.337 119.363 2.974 RESID 104 (H): HA 4.380 4.380 4.973 -0.593 RESID 104 (H): CA 56.919 56.919 54.708 2.211 RESID 104 (H): CB 25.959 25.959 33.401 -7.442 RESID 104 (H): H 10.659 10.659 8.551 2.108 RESID 105 (T): N 110.537 110.537 113.606 -3.069 RESID 105 (T): HA 4.011 4.011 4.647 -0.636 RESID 105 (T): CA 63.274 63.274 61.286 1.988 RESID 105 (T): CB 69.557 69.557 68.079 1.478 RESID 105 (T): H 7.365 7.365 8.565 -1.200 RESID 106 (G): N 107.453 107.453 108.378 -0.925 RESID 106 (G): CA 45.888 45.888 44.427 1.461 RESID 106 (G): H 7.458 7.458 8.092 -0.634 RESID 107 (P): HA 3.800 3.800 4.779 -0.979 RESID 107 (P): CA 62.597 62.597 61.248 1.349 RESID 108 (G): CA 45.233 45.233 44.449 0.784 RESID 109 (I): N 122.328 122.328 120.982 1.346 RESID 109 (I): HA 3.999 3.999 3.836 0.163 RESID 109 (I): CA 59.490 59.490 61.478 -1.988 RESID 109 (I): H 6.757 6.757 8.310 -1.553 RESID 110 (L): N 128.166 128.166 120.530 7.636 RESID 110 (L): HA 4.962 4.962 4.566 0.396 RESID 110 (L): CA 53.455 53.455 52.195 1.260 RESID 110 (L): CB 42.714 42.714 43.055 -0.341 RESID 110 (L): H 7.724 7.724 7.515 0.209 RESID 111 (S): N 117.962 117.962 121.927 -3.965 RESID 111 (S): HA 5.363 5.363 4.579 0.784 RESID 111 (S): CA 54.986 54.986 56.986 -2.000 RESID 111 (S): CB 65.356 65.356 62.754 2.602 RESID 111 (S): H 8.367 8.367 7.908 0.459 RESID 112 (M): N 123.445 123.445 121.272 2.173 RESID 112 (M): HA 5.275 5.275 5.212 0.063 RESID 112 (M): CA 54.014 54.014 53.794 0.220 RESID 112 (M): CB 31.138 31.138 34.936 -3.798 RESID 112 (M): H 8.653 8.653 7.661 0.992 RESID 113 (A): N 126.755 126.755 128.259 -1.504 RESID 113 (A): HA 4.220 4.220 4.684 -0.464 RESID 113 (A): CA 51.581 51.581 52.496 -0.915 RESID 113 (A): CB 19.443 19.443 20.062 -0.619 RESID 113 (A): H 8.000 8.000 8.126 -0.126 RESID 114 (N): N 114.010 114.010 122.862 -8.852 RESID 114 (N): HA 4.580 4.580 4.954 -0.374 RESID 114 (N): CA 54.074 54.074 53.904 0.170 RESID 114 (N): CB 40.572 40.572 39.466 1.106 RESID 114 (N): H 8.213 8.213 8.952 -0.739 RESID 115 (A): N 123.530 123.530 123.535 -0.005 RESID 115 (A): HA 4.825 4.825 4.413 0.412 RESID 115 (A): CA 50.485 50.485 51.754 -1.269 RESID 115 (A): CB 19.271 19.271 21.703 -2.432 RESID 115 (A): H 8.798 8.798 8.299 0.499 RESID 116 (G): N 109.069 109.069 111.973 -2.904 RESID 116 (G): CA 43.576 43.576 46.455 -2.878 RESID 116 (G): H 8.029 8.029 8.702 -0.673 RESID 117 (P): HA 4.328 4.328 4.525 -0.197 RESID 117 (P): CA 63.971 63.971 61.542 2.429 RESID 118 (N): HA 4.022 4.022 4.761 -0.740 RESID 118 (N): CA 54.392 54.392 53.128 1.264 RESID 118 (N): CB 36.962 36.962 39.421 -2.459 RESID 119 (T): N 110.228 110.228 111.969 -1.741 RESID 119 (T): HA 4.453 4.453 3.939 0.514 RESID 119 (T): CA 60.187 60.187 62.898 -2.711 RESID 119 (T): CB 68.919 68.919 68.194 0.725 RESID 119 (T): H 10.198 10.198 8.559 1.639 RESID 120 (N): N 120.325 120.325 117.314 3.011 RESID 120 (N): HA 4.189 4.189 4.669 -0.480 RESID 120 (N): CA 55.899 55.899 52.210 3.689 RESID 120 (N): CB 39.417 39.417 40.936 -1.519 RESID 120 (N): H 7.286 7.286 7.879 -0.593 RESID 121 (G): N 111.023 111.023 114.266 -3.243 RESID 121 (G): CA 45.676 45.676 44.343 1.333 RESID 121 (G): H 9.108 9.108 8.239 0.869 RESID 122 (S): N 117.480 117.480 117.236 0.244 RESID 122 (S): HA 4.731 4.731 4.770 -0.039 RESID 122 (S): CA 57.725 57.725 57.247 0.478 RESID 122 (S): H 8.781 8.781 8.209 0.572 RESID 123 (Q): N 124.321 124.321 123.201 1.120 RESID 123 (Q): HA 5.264 5.264 4.160 1.104 RESID 123 (Q): CA 57.497 57.497 57.796 -0.299 RESID 123 (Q): CB 32.458 32.458 29.192 3.266 RESID 123 (Q): H 8.355 8.355 8.657 -0.302 RESID 124 (F): N 117.848 117.848 120.723 -2.875 RESID 124 (F): HA 5.691 5.691 4.601 1.090 RESID 124 (F): CA 55.477 55.477 58.052 -2.575 RESID 124 (F): CB 43.363 43.363 40.040 3.323 RESID 124 (F): H 7.912 7.912 7.898 0.014 RESID 125 (F): N 116.631 116.631 117.709 -1.078 RESID 125 (F): HA 5.623 5.623 5.633 -0.010 RESID 125 (F): CA 54.168 54.168 55.531 -1.363 RESID 125 (F): CB 42.562 42.562 42.550 0.012 RESID 125 (F): H 9.834 9.834 7.684 2.150 RESID 126 (I): N 118.431 118.431 115.665 2.766 RESID 126 (I): HA 4.790 4.790 4.970 -0.180 RESID 126 (I): CA 60.449 60.449 58.754 1.695 RESID 126 (I): CB 39.959 39.959 41.489 -1.530 RESID 126 (I): H 8.970 8.970 8.025 0.945 RESID 127 (C): N 125.611 125.611 118.064 7.547 RESID 127 (C): HA 4.680 4.680 5.117 -0.437 RESID 127 (C): CA 60.653 60.653 57.209 3.444 RESID 127 (C): CB 28.853 28.853 31.280 -2.427 RESID 127 (C): H 9.444 9.444 8.906 0.538 RESID 128 (T): N 115.119 115.119 121.580 -6.461 RESID 128 (T): HA 4.321 4.321 5.013 -0.692 RESID 128 (T): CA 60.918 60.918 60.099 0.819 RESID 128 (T): CB 66.905 66.905 70.194 -3.289 RESID 128 (T): H 8.977 8.977 8.739 0.239 RESID 129 (A): N 123.047 123.047 124.239 -1.192 RESID 129 (A): HA 4.370 4.370 4.166 0.204 RESID 129 (A): CA 50.621 50.621 52.892 -2.271 RESID 129 (A): CB 22.683 22.683 18.857 3.826 RESID 129 (A): H 7.635 7.635 8.827 -1.192 RESID 130 (K): N 120.192 120.192 120.571 -0.379 RESID 130 (K): HA 3.790 3.790 4.518 -0.728 RESID 130 (K): CA 58.081 58.081 55.883 2.198 RESID 130 (K): CB 32.873 32.873 34.916 -2.043 RESID 130 (K): H 8.688 8.688 7.571 1.117 RESID 131 (T): N 118.966 118.966 115.367 3.599 RESID 131 (T): HA 3.679 3.679 4.496 -0.817 RESID 131 (T): CA 57.133 57.133 62.169 -5.036 RESID 131 (T): CB 68.850 68.850 69.506 -0.656 RESID 131 (T): H 7.301 7.301 8.464 -1.163 RESID 132 (E): N 124.987 124.987 118.470 6.517 RESID 132 (E): HA 4.117 4.117 4.291 -0.174 RESID 132 (E): CA 59.307 59.307 55.065 4.242 RESID 132 (E): CB 29.049 29.049 31.611 -2.562 RESID 132 (E): H 9.183 9.183 8.250 0.933 RESID 133 (W): N 117.798 117.798 123.397 -5.599 RESID 133 (W): HA 3.398 3.398 4.665 -1.267 RESID 133 (W): CA 58.902 58.902 58.398 0.504 RESID 133 (W): CB 27.073 27.073 30.233 -3.160 RESID 133 (W): H 7.267 7.267 8.022 -0.755 RESID 134 (L): N 119.789 119.789 121.830 -2.041 RESID 134 (L): HA 4.218 4.218 4.344 -0.126 RESID 134 (L): CA 54.794 54.794 56.203 -1.409 RESID 134 (L): CB 39.144 39.144 41.523 -2.379 RESID 134 (L): H 6.994 6.994 8.339 -1.345 RESID 135 (D): N 122.293 122.293 120.494 1.799 RESID 135 (D): HA 5.135 5.135 4.233 0.902 RESID 135 (D): CA 55.914 55.914 55.269 0.645 RESID 135 (D): CB 39.594 39.594 39.458 0.136 RESID 135 (D): H 7.630 7.630 7.017 0.613 RESID 136 (G): N 110.616 110.616 107.585 3.031 RESID 136 (G): CA 45.061 45.061 46.261 -1.200 RESID 136 (G): H 9.316 9.316 7.644 1.672 RESID 137 (K): N 114.952 114.952 117.368 -2.416 RESID 137 (K): HA 4.138 4.138 4.269 -0.131 RESID 137 (K): CA 56.083 56.083 55.465 0.618 RESID 137 (K): H 7.650 7.650 7.899 -0.249 RESID 138 (H): N 119.090 119.090 119.049 0.041 RESID 138 (H): CA 54.594 54.594 55.013 -0.419 RESID 138 (H): CB 31.953 31.953 30.452 1.501 RESID 138 (H): H 7.610 7.610 8.020 -0.410 RESID 139 (V): N 125.400 125.400 120.012 5.388 RESID 139 (V): HA 3.290 3.290 4.388 -1.098 RESID 139 (V): CA 63.945 63.945 61.593 2.352 RESID 139 (V): CB 31.620 31.620 34.454 -2.834 RESID 139 (V): H 8.520 8.520 8.283 0.237 RESID 140 (V): N 133.172 133.172 122.104 11.068 RESID 140 (V): HA 4.270 4.270 4.328 -0.058 RESID 140 (V): CA 63.007 63.007 61.570 1.437 RESID 140 (V): CB 31.519 31.519 33.418 -1.899 RESID 140 (V): H 9.754 9.754 8.524 1.230 RESID 141 (F): N 120.233 120.233 125.541 -5.308 RESID 141 (F): HA 5.381 5.381 5.008 0.373 RESID 141 (F): CA 55.965 55.965 57.417 -1.452 RESID 141 (F): CB 42.386 42.386 40.097 2.289 RESID 141 (F): H 7.995 7.995 8.796 -0.801 RESID 142 (G): N 111.971 111.971 110.820 1.151 RESID 142 (G): CA 46.112 46.112 43.653 2.459 RESID 142 (G): H 7.080 7.080 7.677 -0.597 RESID 143 (Q): N 113.946 113.946 116.316 -2.370 RESID 143 (Q): HA 5.004 5.004 4.727 0.277 RESID 143 (Q): CA 53.756 53.756 56.168 -2.412 RESID 143 (Q): H 8.279 8.279 6.834 1.445 RESID 144 (V): N 124.876 124.876 117.419 7.457 RESID 144 (V): HA 3.939 3.939 4.423 -0.484 RESID 144 (V): CA 64.212 64.212 61.148 3.064 RESID 144 (V): CB 32.481 32.481 37.375 -4.894 RESID 144 (V): H 9.252 9.252 7.891 1.361 RESID 145 (V): N 121.603 121.603 120.912 0.691 RESID 145 (V): HA 4.604 4.604 4.104 0.500 RESID 145 (V): CA 61.560 61.560 62.707 -1.147 RESID 145 (V): CB 33.130 33.130 32.446 0.684 RESID 145 (V): H 9.148 9.148 8.347 0.801 RESID 146 (E): N 120.880 120.880 122.625 -1.745 RESID 146 (E): HA 4.686 4.686 4.629 0.057 RESID 146 (E): CA 56.387 56.387 56.614 -0.227 RESID 146 (E): CB 33.504 33.504 30.573 2.931 RESID 146 (E): H 7.928 7.928 8.492 -0.564 RESID 147 (G): N 109.744 109.744 108.382 1.362 RESID 147 (G): CA 46.371 46.371 44.014 2.357 RESID 147 (G): H 8.838 8.838 7.537 1.301 RESID 148 (M): N 121.862 121.862 117.871 3.991 RESID 148 (M): HA 4.578 4.578 4.303 0.275 RESID 148 (M): CA 56.565 56.565 56.325 0.240 RESID 148 (M): H 8.979 8.979 8.558 0.421 RESID 149 (D): N 117.301 117.301 120.239 -2.938 RESID 149 (D): HA 4.316 4.316 4.330 -0.014 RESID 149 (D): CA 57.010 57.010 57.713 -0.703 RESID 149 (D): CB 39.035 39.035 40.255 -1.220 RESID 149 (D): H 9.210 9.210 8.083 1.127 RESID 150 (V): N 125.069 125.069 117.582 7.487 RESID 150 (V): HA 3.684 3.684 3.946 -0.262 RESID 150 (V): CA 65.514 65.514 65.384 0.130 RESID 150 (V): CB 31.120 31.120 30.650 0.470 RESID 150 (V): H 7.607 7.607 8.143 -0.536 RESID 151 (V): N 119.588 119.588 119.779 -0.191 RESID 151 (V): HA 3.411 3.411 4.029 -0.618 RESID 151 (V): CA 67.164 67.164 64.180 2.984 RESID 151 (V): CB 30.889 30.889 31.753 -0.864 RESID 151 (V): H 7.363 7.363 7.425 -0.062 RESID 152 (K): N 117.662 117.662 122.120 -4.458 RESID 152 (K): HA 4.198 4.198 3.776 0.422 RESID 152 (K): CA 58.629 58.629 60.840 -2.211 RESID 152 (K): CB 31.089 31.089 32.563 -1.474 RESID 152 (K): H 8.279 8.279 8.779 -0.500 RESID 153 (A): N 123.315 123.315 121.451 1.864 RESID 153 (A): HA 4.130 4.130 4.005 0.125 RESID 153 (A): CA 55.346 55.346 55.558 -0.212 RESID 153 (A): CB 17.569 17.569 18.554 -0.985 RESID 153 (A): H 7.664 7.664 7.493 0.171 RESID 154 (I): N 120.371 120.371 120.309 0.062 RESID 154 (I): HA 3.521 3.521 4.011 -0.490 RESID 154 (I): CA 65.190 65.190 64.076 1.114 RESID 154 (I): CB 37.982 37.982 37.009 0.973 RESID 154 (I): H 7.989 7.989 7.381 0.608 RESID 155 (E): N 119.367 119.367 117.761 1.606 RESID 155 (E): HA 3.584 3.584 3.761 -0.177 RESID 155 (E): CA 59.625 59.625 60.177 -0.552 RESID 155 (E): CB 30.922 30.922 29.443 1.479 RESID 155 (E): H 8.423 8.423 7.801 0.622 RESID 156 (K): N 114.011 114.011 120.240 -6.229 RESID 156 (K): HA 4.105 4.105 4.033 0.072 RESID 156 (K): CA 58.383 58.383 59.097 -0.714 RESID 156 (K): CB 32.791 32.791 32.620 0.171 RESID 156 (K): H 7.310 7.310 7.674 -0.364 RESID 157 (V): N 109.681 109.681 118.291 -8.610 RESID 157 (V): HA 4.841 4.841 3.902 0.939 RESID 157 (V): CA 60.325 60.325 64.980 -4.655 RESID 157 (V): CB 31.720 31.720 31.646 0.074 RESID 157 (V): H 7.770 7.770 8.271 -0.501 RESID 158 (G): N 107.458 107.458 102.027 5.431 RESID 158 (G): CA 44.331 44.331 45.757 -1.426 RESID 158 (G): H 7.670 7.670 7.510 0.160 RESID 159 (S): N 109.688 109.688 114.339 -4.651 RESID 159 (S): HA 4.825 4.825 4.517 0.308 RESID 159 (S): CA 57.999 57.999 57.897 0.102 RESID 159 (S): H 8.157 8.157 7.495 0.662 RESID 160 (S): N 117.254 117.254 113.594 3.660 RESID 160 (S): HA 4.307 4.307 4.735 -0.428 RESID 160 (S): CA 62.054 62.054 56.387 5.667 RESID 160 (S): CB 62.590 62.590 65.059 -2.469 RESID 160 (S): H 9.236 9.236 7.873 1.363 RESID 161 (S): N 112.921 112.921 117.192 -4.271 RESID 161 (S): HA 4.460 4.460 4.232 0.228 RESID 161 (S): CA 59.109 59.109 60.812 -1.703 RESID 161 (S): CB 64.508 64.508 63.140 1.368 RESID 161 (S): H 7.984 7.984 8.860 -0.876 RESID 162 (G): N 113.398 113.398 108.306 5.092 RESID 162 (G): CA 44.653 44.653 46.528 -1.875 RESID 162 (G): H 8.134 8.134 7.895 0.239 RESID 163 (R): N 119.560 119.560 119.759 -0.199 RESID 163 (R): HA 4.400 4.400 4.001 0.399 RESID 163 (R): CA 56.842 56.842 56.224 0.618 RESID 163 (R): H 7.347 7.347 8.240 -0.893 RESID 164 (T): N 115.715 115.715 113.150 2.565 RESID 164 (T): HA 5.132 5.132 4.671 0.461 RESID 164 (T): CA 59.491 59.491 60.262 -0.771 RESID 164 (T): CB 70.652 70.652 71.775 -1.123 RESID 164 (T): H 8.752 8.752 7.639 1.113 RESID 165 (A): N 125.138 125.138 122.316 2.822 RESID 165 (A): HA 4.240 4.240 4.789 -0.549 RESID 165 (A): CA 53.464 53.464 50.596 2.868 RESID 165 (A): CB 19.776 19.776 20.949 -1.173 RESID 165 (A): H 9.426 9.426 8.329 1.097 RESID 166 (K): N 112.607 112.607 123.548 -10.941 RESID 166 (K): HA 4.504 4.504 4.159 0.345 RESID 166 (K): CA 53.398 53.398 58.606 -5.208 RESID 166 (K): CB 38.560 38.560 32.738 5.822 RESID 166 (K): H 7.267 7.267 8.352 -1.085 RESID 167 (K): N 120.513 120.513 117.203 3.310 RESID 167 (K): HA 4.061 4.061 4.552 -0.491 RESID 167 (K): CA 57.855 57.855 54.878 2.977 RESID 167 (K): CB 32.998 32.998 35.121 -2.123 RESID 167 (K): H 8.713 8.713 7.845 0.868 RESID 168 (V): N 132.743 132.743 120.170 12.573 RESID 168 (V): HA 4.884 4.884 4.118 0.766 RESID 168 (V): CA 62.093 62.093 61.832 0.261 RESID 168 (V): CB 33.166 33.166 32.548 0.618 RESID 168 (V): H 9.300 9.300 8.312 0.988 RESID 169 (V): N 127.043 127.043 118.859 8.184 RESID 169 (V): HA 4.527 4.527 5.139 -0.612 RESID 169 (V): CA 61.389 61.389 60.556 0.833 RESID 169 (V): CB 36.611 36.611 33.991 2.620 RESID 169 (V): H 8.498 8.498 8.321 0.177 RESID 170 (V): N 127.030 127.030 124.106 2.924 RESID 170 (V): HA 4.150 4.150 4.825 -0.675 RESID 170 (V): CA 61.342 61.342 60.141 1.201 RESID 170 (V): CB 29.876 29.876 36.380 -6.504 RESID 170 (V): H 8.654 8.654 7.700 0.954 RESID 171 (E): N 131.339 131.339 122.062 9.277 RESID 171 (E): HA 4.130 4.130 4.671 -0.541 RESID 171 (E): CA 57.890 57.890 56.547 1.343 RESID 171 (E): CB 29.594 29.594 29.983 -0.390 RESID 171 (E): H 8.799 8.799 8.582 0.217 RESID 172 (D): N 112.112 112.112 128.090 -15.978 RESID 172 (D): HA 4.869 4.869 4.508 0.361 RESID 172 (D): CA 52.927 52.927 56.424 -3.497 RESID 172 (D): CB 43.913 43.913 41.511 2.402 RESID 172 (D): H 8.134 8.134 8.759 -0.625 RESID 173 (C): N 115.570 115.570 114.122 1.448 RESID 173 (C): HA 4.709 4.709 4.547 0.162 RESID 173 (C): CA 55.263 55.263 58.789 -3.526 RESID 173 (C): CB 31.551 31.551 30.157 1.393 RESID 173 (C): H 8.819 8.819 7.480 1.339 RESID 174 (G): N 103.485 103.485 108.015 -4.530 RESID 174 (G): CA 45.524 45.524 41.159 4.365 RESID 174 (G): H 6.757 6.757 8.485 -1.728 RESID 175 (Q): N 121.005 121.005 119.731 1.274 RESID 175 (Q): HA 5.044 5.044 4.258 0.786 RESID 175 (Q): CA 54.865 54.865 55.944 -1.079 RESID 175 (Q): H 9.149 9.149 7.192 1.957 RESID 176 (L): N 127.098 127.098 121.539 5.559 RESID 176 (L): HA 4.579 4.579 4.742 -0.163 RESID 176 (L): CA 55.403 55.403 53.064 2.339 RESID 176 (L): CB 43.872 43.872 43.431 0.442 RESID 176 (L): H 9.093 9.093 8.275 0.818 RESID 177 (S): N 120.707 120.707 123.884 -3.177 RESID 177 (S): HA 4.270 4.270 4.455 -0.185 RESID 177 (S): CA 60.298 60.298 59.184 1.114 RESID 177 (S): CB 64.203 64.203 63.794 0.410 RESID 177 (S): H 8.238 8.238 8.858 -0.620 N HA C CA CB H RESID 3 (T): 1.325 ----- ----- 0.046 -0.350 -0.337 RESID 7 (P): ----- 0.030 ----- 0.329 0.753 ----- RESID 8 (N): ----- ----- ----- -1.030 -0.938 ----- RESID 9 (P): ----- 0.304 ----- 0.420 1.685 ----- RESID 10 (R): ----- 1.263 ----- -1.458 2.618 ----- RESID 11 (V): -3.927 0.842 ----- -3.070 0.635 0.951 RESID 12 (F): -7.867 0.874 ----- -0.801 0.453 0.566 RESID 13 (F): -7.497 -0.069 ----- -2.299 1.942 1.236 RESID 14 (D): 5.636 0.311 ----- 2.416 -2.290 0.649 RESID 15 (M): -3.420 0.815 ----- -3.727 -2.154 0.098 RESID 16 (S): -1.054 0.256 ----- -1.035 -1.540 1.621 RESID 17 (V): 1.301 0.088 ----- 0.070 -0.972 0.347 RESID 18 (G): 8.640 ----- ----- 4.661 ----- 1.227 RESID 19 (G): -13.851 ----- ----- -1.546 ----- -0.201 RESID 20 (Q): 3.036 ----- ----- -3.453 ----- -0.937 RESID 21 (P): ----- -0.554 ----- 4.245 -0.247 ----- RESID 22 (A): ----- 0.587 ----- -1.798 1.806 ----- RESID 23 (G): -7.727 ----- ----- -1.364 ----- -0.852 RESID 24 (R): 1.585 1.135 ----- -1.745 ----- 0.424 RESID 25 (I): 6.969 0.048 ----- 0.089 0.924 1.198 RESID 26 (V): 4.264 0.617 ----- -0.045 -0.698 0.700 RESID 27 (M): 0.808 0.049 ----- -0.242 2.651 1.408 RESID 28 (E): -2.293 -0.025 ----- -1.059 -0.854 0.197 RESID 29 (L): 0.002 0.271 ----- -1.550 -0.651 -0.359 RESID 30 (F): -0.897 0.451 ----- -3.681 -4.916 1.190 RESID 31 (A): 6.720 -0.602 ----- 3.317 -0.913 0.726 RESID 32 (D): -12.926 -0.383 ----- -0.774 -1.670 -0.117 RESID 33 (T): 1.794 0.246 ----- 0.049 2.158 -0.891 RESID 34 (T): -1.719 0.374 ----- -7.321 0.031 0.349 RESID 35 (P): ----- -0.443 ----- 5.719 -1.879 ----- RESID 36 (R): ----- -0.215 ----- 1.676 -0.875 ----- RESID 37 (T): 11.375 -0.072 ----- 1.760 1.131 1.630 RESID 38 (A): 2.571 0.158 ----- -0.724 0.244 1.154 RESID 39 (E): -3.355 0.463 ----- -1.568 -0.435 -0.250 RESID 40 (N): -2.600 -0.419 ----- 0.627 1.428 -0.759 RESID 41 (F): -2.740 -0.222 ----- 0.985 1.101 -0.910 RESID 42 (R): -2.739 -0.198 ----- 0.926 -0.280 0.833 RESID 43 (A): -4.048 0.279 ----- -0.967 -0.538 0.359 RESID 44 (L): 0.720 -0.252 ----- -0.924 -0.346 -0.235 RESID 45 (C): 2.510 -0.450 ----- 2.275 1.340 0.403 RESID 46 (T): -4.124 0.512 ----- -2.255 0.485 0.074 RESID 47 (G): 5.050 ----- ----- -1.486 ----- -0.098 RESID 48 (E): -6.079 0.138 ----- 1.065 ----- -0.598 RESID 49 (K): 0.359 0.391 ----- -4.044 -1.773 1.391 RESID 50 (G): 0.793 ----- ----- -0.043 ----- -0.855 RESID 51 (T): 7.484 0.121 ----- -0.059 ----- 1.070 RESID 52 (G): -1.306 ----- ----- 0.016 ----- 0.676 RESID 53 (R): 1.210 0.017 ----- 1.163 ----- 2.123 RESID 54 (S): 1.194 -0.387 ----- 1.671 -0.375 1.420 RESID 55 (G): 2.806 ----- ----- 0.133 ----- -0.084 RESID 56 (K): -0.882 ----- ----- -3.384 ----- -0.435 RESID 57 (P): ----- -0.417 ----- 1.871 -0.421 ----- RESID 58 (L): ----- -0.547 ----- -2.539 -3.174 ----- RESID 59 (H): -2.549 0.253 ----- -4.216 3.928 -1.544 RESID 60 (Y): -3.255 -0.199 ----- -0.256 -2.799 -0.098 RESID 61 (K): 4.332 -0.368 ----- 2.647 -0.826 -2.248 RESID 62 (D): 2.687 -0.312 ----- 2.053 -1.640 1.621 RESID 63 (S): -0.774 0.317 ----- -0.904 3.276 -0.655 RESID 64 (S): 1.173 1.149 ----- -1.007 1.228 1.190 RESID 65 (F): 3.043 0.356 ----- -1.105 -4.630 0.047 RESID 66 (H): -3.246 0.145 ----- 0.690 1.792 -1.460 RESID 67 (R): -3.928 0.932 ----- -4.010 2.059 -1.822 RESID 68 (V): 14.564 0.032 ----- 0.910 0.877 1.904 RESID 69 (I): 8.135 0.547 ----- -3.186 0.691 0.607 RESID 70 (P): ----- -0.625 ----- 3.533 -2.089 ----- RESID 71 (G): ----- ----- ----- 0.562 ----- ----- RESID 72 (F): -4.501 0.961 ----- -1.633 ----- -0.401 RESID 73 (M): -9.016 0.470 ----- -1.980 -0.044 0.537 RESID 74 (C): 5.286 -0.102 ----- -2.025 0.065 0.645 RESID 75 (Q): 6.377 0.202 ----- -0.436 -1.075 0.438 RESID 76 (G): -1.839 ----- ----- 0.852 ----- -1.088 RESID 77 (G): -1.074 ----- ----- 2.139 ----- 1.889 RESID 78 (D): 5.742 0.377 ----- -2.483 ----- 1.527 RESID 79 (F): -2.525 0.524 ----- -0.993 0.963 -1.629 RESID 80 (T): -6.032 0.754 ----- -2.749 -0.426 -0.132 RESID 81 (A): 8.434 0.702 ----- -1.731 1.147 0.703 RESID 82 (G): -2.683 ----- ----- 1.038 ----- -0.416 RESID 83 (N): -4.148 0.463 ----- -1.755 ----- -1.207 RESID 84 (G): 2.470 ----- ----- 0.382 ----- 1.772 RESID 85 (T): -1.903 0.452 ----- 0.134 ----- -0.260 RESID 86 (G): 5.081 ----- ----- -0.219 ----- 0.876 RESID 87 (G): 1.588 ----- ----- -0.509 ----- 0.879 RESID 88 (E): 0.239 0.384 ----- 0.202 ----- -1.408 RESID 89 (S): 1.215 0.359 ----- -0.094 4.012 -0.127 RESID 90 (I): -11.669 -0.606 ----- 3.820 -3.145 0.235 RESID 91 (Y): 2.033 0.534 ----- -3.818 0.361 -0.882 RESID 92 (G): -0.692 ----- ----- -2.379 ----- -0.930 RESID 93 (A): 3.056 0.478 ----- 1.972 ----- 0.879 RESID 94 (K): -9.132 1.036 ----- -1.828 2.491 -0.337 RESID 95 (F): -3.361 0.495 ----- -1.916 2.441 0.761 RESID 96 (A): 0.663 -0.814 ----- 2.923 -1.025 0.903 RESID 97 (D): -1.393 -0.405 ----- 1.048 -0.553 0.268 RESID 98 (E): 10.500 -0.644 ----- 4.132 1.027 0.949 RESID 99 (N): -16.218 -0.361 ----- -1.661 0.291 -1.837 RESID 100 (F): -1.234 1.412 ----- -2.350 -1.798 0.594 RESID 101 (I): 3.521 -0.976 ----- 5.212 1.302 0.346 RESID 102 (K): -4.460 0.579 ----- -3.484 -0.161 0.636 RESID 103 (K): -0.051 0.250 ----- -1.812 1.377 0.098 RESID 104 (H): 2.974 -0.593 ----- 2.211 -7.442 2.108 RESID 105 (T): -3.069 -0.636 ----- 1.988 1.478 -1.200 RESID 106 (G): -0.925 ----- ----- 1.461 ----- -0.634 RESID 107 (P): ----- -0.979 ----- 1.349 ----- ----- RESID 108 (G): ----- ----- ----- 0.784 ----- ----- RESID 109 (I): 1.346 0.163 ----- -1.988 ----- -1.553 RESID 110 (L): 7.636 0.396 ----- 1.260 -0.341 0.209 RESID 111 (S): -3.965 0.784 ----- -2.000 2.602 0.459 RESID 112 (M): 2.173 0.063 ----- 0.220 -3.798 0.992 RESID 113 (A): -1.504 -0.464 ----- -0.915 -0.619 -0.126 RESID 114 (N): -8.852 -0.374 ----- 0.170 1.106 -0.739 RESID 115 (A): -0.005 0.412 ----- -1.269 -2.432 0.499 RESID 116 (G): -2.904 ----- ----- -2.878 ----- -0.673 RESID 117 (P): ----- -0.197 ----- 2.429 ----- ----- RESID 118 (N): ----- -0.740 ----- 1.264 -2.459 ----- RESID 119 (T): -1.741 0.514 ----- -2.711 0.725 1.639 RESID 120 (N): 3.011 -0.480 ----- 3.689 -1.519 -0.593 RESID 121 (G): -3.243 ----- ----- 1.333 ----- 0.869 RESID 122 (S): 0.244 -0.039 ----- 0.478 ----- 0.572 RESID 123 (Q): 1.120 1.104 ----- -0.299 3.266 -0.302 RESID 124 (F): -2.875 1.090 ----- -2.575 3.323 0.014 RESID 125 (F): -1.078 -0.010 ----- -1.363 0.012 2.150 RESID 126 (I): 2.766 -0.180 ----- 1.695 -1.530 0.945 RESID 127 (C): 7.547 -0.437 ----- 3.444 -2.427 0.538 RESID 128 (T): -6.461 -0.692 ----- 0.819 -3.289 0.239 RESID 129 (A): -1.192 0.204 ----- -2.271 3.826 -1.192 RESID 130 (K): -0.379 -0.728 ----- 2.198 -2.043 1.117 RESID 131 (T): 3.599 -0.817 ----- -5.036 -0.656 -1.163 RESID 132 (E): 6.517 -0.174 ----- 4.242 -2.562 0.933 RESID 133 (W): -5.599 -1.267 ----- 0.504 -3.160 -0.755 RESID 134 (L): -2.041 -0.126 ----- -1.409 -2.379 -1.345 RESID 135 (D): 1.799 0.902 ----- 0.645 0.136 0.613 RESID 136 (G): 3.031 ----- ----- -1.200 ----- 1.672 RESID 137 (K): -2.416 -0.131 ----- 0.618 ----- -0.249 RESID 138 (H): 0.041 ----- ----- -0.419 1.501 -0.410 RESID 139 (V): 5.388 -1.098 ----- 2.352 -2.834 0.237 RESID 140 (V): 11.068 -0.058 ----- 1.437 -1.899 1.230 RESID 141 (F): -5.308 0.373 ----- -1.452 2.289 -0.801 RESID 142 (G): 1.151 ----- ----- 2.459 ----- -0.597 RESID 143 (Q): -2.370 0.277 ----- -2.412 ----- 1.445 RESID 144 (V): 7.457 -0.484 ----- 3.064 -4.894 1.361 RESID 145 (V): 0.691 0.500 ----- -1.147 0.684 0.801 RESID 146 (E): -1.745 0.057 ----- -0.227 2.931 -0.564 RESID 147 (G): 1.362 ----- ----- 2.357 ----- 1.301 RESID 148 (M): 3.991 0.275 ----- 0.240 ----- 0.421 RESID 149 (D): -2.938 -0.014 ----- -0.703 -1.220 1.127 RESID 150 (V): 7.487 -0.262 ----- 0.130 0.470 -0.536 RESID 151 (V): -0.191 -0.618 ----- 2.984 -0.864 -0.062 RESID 152 (K): -4.458 0.422 ----- -2.211 -1.474 -0.500 RESID 153 (A): 1.864 0.125 ----- -0.212 -0.985 0.171 RESID 154 (I): 0.062 -0.490 ----- 1.114 0.973 0.608 RESID 155 (E): 1.606 -0.177 ----- -0.552 1.479 0.622 RESID 156 (K): -6.229 0.072 ----- -0.714 0.171 -0.364 RESID 157 (V): -8.610 0.939 ----- -4.655 0.074 -0.501 RESID 158 (G): 5.431 ----- ----- -1.426 ----- 0.160 RESID 159 (S): -4.651 0.308 ----- 0.102 ----- 0.662 RESID 160 (S): 3.660 -0.428 ----- 5.667 -2.469 1.363 RESID 161 (S): -4.271 0.228 ----- -1.703 1.368 -0.876 RESID 162 (G): 5.092 ----- ----- -1.875 ----- 0.239 RESID 163 (R): -0.199 0.399 ----- 0.618 ----- -0.893 RESID 164 (T): 2.565 0.461 ----- -0.771 -1.123 1.113 RESID 165 (A): 2.822 -0.549 ----- 2.868 -1.173 1.097 RESID 166 (K): -10.941 0.345 ----- -5.208 5.822 -1.085 RESID 167 (K): 3.310 -0.491 ----- 2.977 -2.123 0.868 RESID 168 (V): 12.573 0.766 ----- 0.261 0.618 0.988 RESID 169 (V): 8.184 -0.612 ----- 0.833 2.620 0.177 RESID 170 (V): 2.924 -0.675 ----- 1.201 -6.504 0.954 RESID 171 (E): 9.277 -0.541 ----- 1.343 -0.390 0.217 RESID 172 (D): -15.978 0.361 ----- -3.497 2.402 -0.625 RESID 173 (C): 1.448 0.162 ----- -3.526 1.393 1.339 RESID 174 (G): -4.530 ----- ----- 4.365 ----- -1.728 RESID 175 (Q): 1.274 0.786 ----- -1.079 ----- 1.957 RESID 176 (L): 5.559 -0.163 ----- 2.339 0.442 0.818 RESID 177 (S): -3.177 -0.185 ----- 1.114 0.410 -0.620 DATA CS_STAT_INFO N RMS: 5.268 ppm Count: 157 Average Difference: -0.063 +/- 5.284 ppm DATA CS_STAT_INFO HA RMS: 0.578 ppm Count: 191 Average Difference: -0.028 +/- 0.579 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: 2.260 ppm Count: 173 Average Difference: 0.139 +/- 2.262 ppm DATA CS_STAT_INFO CB RMS: 2.125 ppm Count: 126 Average Difference: 0.161 +/- 2.127 ppm DATA CS_STAT_INFO HN RMS: 0.975 ppm Count: 157 Average Difference: -0.219 +/- 0.953 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (F): N 122.249 122.249 120.429 1.820 RESID 2 (F): HA 4.730 4.730 4.761 -0.031 RESID 2 (F): CA 57.735 57.735 57.543 0.192 RESID 2 (F): CB 39.793 39.793 40.323 -0.530 RESID 2 (F): H 8.379 8.379 8.268 0.111 RESID 3 (T): N 117.496 117.496 121.089 -3.593 RESID 3 (T): CA 61.631 61.631 61.737 -0.106 RESID 3 (T): CB 69.982 69.982 69.705 0.277 RESID 3 (T): H 8.086 8.086 8.765 -0.679 RESID 7 (P): HA 4.425 4.425 4.700 -0.275 RESID 7 (P): CA 62.500 62.500 61.686 0.814 RESID 7 (P): CB 32.050 32.050 30.698 1.353 RESID 8 (N): CA 51.400 51.400 52.285 -0.885 RESID 8 (N): CB 38.100 38.100 39.120 -1.020 RESID 9 (P): HA 4.750 4.750 4.520 0.230 RESID 9 (P): CA 63.016 63.016 62.046 0.970 RESID 9 (P): CB 33.320 33.320 31.179 2.141 RESID 10 (R): HA 5.639 5.639 4.365 1.274 RESID 10 (R): CA 54.672 54.672 56.127 -1.456 RESID 10 (R): CB 33.705 33.705 30.927 2.778 RESID 11 (V): N 115.123 115.123 119.844 -4.721 RESID 11 (V): HA 5.320 5.320 4.490 0.830 RESID 11 (V): CA 58.338 58.338 61.459 -3.121 RESID 11 (V): CB 35.714 35.714 35.453 0.261 RESID 11 (V): H 9.151 9.151 7.733 1.418 RESID 12 (F): N 116.080 116.080 122.947 -6.867 RESID 12 (F): HA 6.130 6.130 4.951 1.179 RESID 12 (F): CA 55.550 55.550 55.676 -0.126 RESID 12 (F): CB 44.022 44.022 42.546 1.476 RESID 12 (F): H 8.662 8.662 7.954 0.708 RESID 13 (F): N 116.177 116.177 122.716 -6.539 RESID 13 (F): HA 5.342 5.342 5.137 0.205 RESID 13 (F): CA 53.220 53.220 55.667 -2.447 RESID 13 (F): CB 43.845 43.845 41.679 2.166 RESID 13 (F): H 8.961 8.961 7.376 1.585 RESID 14 (D): N 124.431 124.431 118.694 5.737 RESID 14 (D): HA 5.481 5.481 5.118 0.363 RESID 14 (D): CA 54.813 54.813 52.442 2.371 RESID 14 (D): CB 41.831 41.831 44.102 -2.271 RESID 14 (D): H 9.212 9.212 8.334 0.878 RESID 15 (M): N 118.594 118.594 121.807 -3.213 RESID 15 (M): HA 5.726 5.726 4.912 0.814 RESID 15 (M): CA 52.013 52.013 55.751 -3.737 RESID 15 (M): CB 31.692 31.692 33.783 -2.091 RESID 15 (M): H 8.683 8.683 8.624 0.059 RESID 16 (S): N 118.039 118.039 118.916 -0.877 RESID 16 (S): HA 5.123 5.123 4.908 0.215 RESID 16 (S): CA 56.684 56.684 57.772 -1.088 RESID 16 (S): CB 65.897 65.897 67.128 -1.231 RESID 16 (S): H 9.728 9.728 8.050 1.678 RESID 17 (V): N 120.337 120.337 119.006 1.331 RESID 17 (V): HA 4.718 4.718 4.602 0.116 RESID 17 (V): CA 61.450 61.450 61.273 0.177 RESID 17 (V): CB 34.587 34.587 34.983 -0.396 RESID 17 (V): H 8.633 8.633 8.153 0.480 RESID 18 (G): N 118.094 118.094 103.765 14.329 RESID 18 (G): CA 47.383 47.383 42.147 5.236 RESID 18 (G): H 9.764 9.764 8.694 1.070 RESID 19 (G): N 105.454 105.454 114.106 -8.652 RESID 19 (G): CA 44.888 44.888 46.654 -1.766 RESID 19 (G): H 9.266 9.266 9.183 0.083 RESID 20 (Q): N 118.974 118.974 117.804 1.170 RESID 20 (Q): CA 52.016 52.016 55.544 -3.528 RESID 20 (Q): H 7.397 7.397 8.209 -0.812 RESID 21 (P): HA 4.271 4.271 4.816 -0.545 RESID 21 (P): CA 64.150 64.150 60.821 3.329 RESID 21 (P): CB 32.087 32.087 31.419 0.668 RESID 22 (A): HA 4.678 4.678 4.146 0.532 RESID 22 (A): CA 51.291 51.291 52.465 -1.175 RESID 22 (A): CB 21.050 21.050 19.552 1.498 RESID 23 (G): N 105.987 105.987 113.818 -7.831 RESID 23 (G): CA 44.068 44.068 45.269 -1.201 RESID 23 (G): H 7.679 7.679 8.692 -1.013 RESID 24 (R): N 119.803 119.803 118.276 1.527 RESID 24 (R): HA 5.618 5.618 4.426 1.192 RESID 24 (R): CA 54.707 54.707 56.492 -1.785 RESID 24 (R): H 8.166 8.166 7.682 0.484 RESID 25 (I): N 125.907 125.907 120.213 5.694 RESID 25 (I): HA 4.610 4.610 4.595 0.015 RESID 25 (I): CA 60.707 60.707 60.553 0.154 RESID 25 (I): CB 41.638 41.638 40.861 0.777 RESID 25 (I): H 9.465 9.465 8.284 1.181 RESID 26 (V): N 126.667 126.667 123.872 2.795 RESID 26 (V): HA 4.972 4.972 4.361 0.611 RESID 26 (V): CA 61.542 61.542 61.517 0.025 RESID 26 (V): CB 33.449 33.449 34.813 -1.364 RESID 26 (V): H 8.912 8.912 8.088 0.824 RESID 27 (M): N 127.395 127.395 125.811 1.584 RESID 27 (M): HA 4.899 4.899 4.806 0.093 RESID 27 (M): CA 54.199 54.199 54.392 -0.193 RESID 27 (M): CB 36.901 36.901 34.469 2.432 RESID 27 (M): H 9.502 9.502 8.025 1.477 RESID 28 (E): N 123.887 123.887 126.306 -2.419 RESID 28 (E): HA 4.917 4.917 5.010 -0.093 RESID 28 (E): CA 54.395 54.395 55.298 -0.903 RESID 28 (E): CB 32.923 32.923 33.975 -1.052 RESID 28 (E): H 8.896 8.896 8.503 0.393 RESID 29 (L): N 122.571 122.571 122.862 -0.291 RESID 29 (L): HA 4.752 4.752 4.481 0.271 RESID 29 (L): CA 51.900 51.900 53.239 -1.339 RESID 29 (L): CB 43.834 43.834 44.655 -0.821 RESID 29 (L): H 8.281 8.281 8.672 -0.391 RESID 30 (F): N 124.012 124.012 124.992 -0.980 RESID 30 (F): HA 5.112 5.112 4.629 0.483 RESID 30 (F): CA 52.997 52.997 56.670 -3.673 RESID 30 (F): CB 35.052 35.052 39.807 -4.755 RESID 30 (F): H 9.124 9.124 7.837 1.287 RESID 31 (A): N 131.163 131.163 124.584 6.579 RESID 31 (A): HA 3.890 3.890 4.460 -0.570 RESID 31 (A): CA 54.679 54.679 51.411 3.268 RESID 31 (A): CB 18.692 18.692 19.478 -0.786 RESID 31 (A): H 8.549 8.549 7.880 0.669 RESID 32 (D): N 113.866 113.866 126.822 -12.956 RESID 32 (D): HA 4.270 4.270 4.538 -0.268 RESID 32 (D): CA 55.214 55.214 56.408 -1.194 RESID 32 (D): CB 39.528 39.528 40.753 -1.225 RESID 32 (D): H 8.624 8.624 9.045 -0.421 RESID 33 (T): N 114.350 114.350 111.561 2.789 RESID 33 (T): HA 4.410 4.410 4.185 0.225 RESID 33 (T): CA 64.778 64.778 64.261 0.517 RESID 33 (T): CB 70.914 70.914 68.558 2.356 RESID 33 (T): H 7.713 7.713 8.562 -0.849 RESID 34 (T): N 111.150 111.150 113.381 -2.231 RESID 34 (T): HA 4.550 4.550 4.149 0.401 RESID 34 (T): CA 57.488 57.488 64.659 -7.171 RESID 34 (T): CB 69.615 69.615 69.517 0.098 RESID 34 (T): H 8.672 8.672 7.845 0.827 RESID 35 (P): HA 4.490 4.490 4.951 -0.461 RESID 35 (P): CA 66.051 66.051 62.088 3.963 RESID 35 (P): CB 31.400 31.400 33.264 -1.864 RESID 36 (R): HA 4.048 4.048 4.476 -0.428 RESID 36 (R): CA 60.075 60.075 57.696 2.379 RESID 36 (R): CB 29.640 29.640 30.974 -1.334 RESID 37 (T): N 123.190 123.190 112.421 10.769 RESID 37 (T): HA 4.051 4.051 4.127 -0.076 RESID 37 (T): CA 67.405 67.405 64.933 2.472 RESID 37 (T): CB 68.938 68.938 66.979 1.959 RESID 37 (T): H 10.152 10.152 8.540 1.612 RESID 38 (A): N 125.206 125.206 121.544 3.662 RESID 38 (A): HA 4.140 4.140 4.153 -0.013 RESID 38 (A): CA 55.748 55.748 56.496 -0.748 RESID 38 (A): CB 18.579 18.579 18.749 -0.170 RESID 38 (A): H 9.031 9.031 7.852 1.179 RESID 39 (E): N 117.656 117.656 121.237 -3.581 RESID 39 (E): HA 4.528 4.528 4.196 0.332 RESID 39 (E): CA 58.126 58.126 59.611 -1.485 RESID 39 (E): CB 28.429 28.429 29.054 -0.625 RESID 39 (E): H 8.031 8.031 7.917 0.114 RESID 40 (N): N 115.188 115.188 116.234 -1.046 RESID 40 (N): HA 4.006 4.006 4.327 -0.321 RESID 40 (N): CA 56.750 56.750 56.405 0.345 RESID 40 (N): CB 40.005 40.005 38.051 1.954 RESID 40 (N): H 7.122 7.122 8.017 -0.895 RESID 41 (F): N 117.401 117.401 120.162 -2.761 RESID 41 (F): HA 4.080 4.080 4.151 -0.071 RESID 41 (F): CA 61.836 61.836 60.618 1.218 RESID 41 (F): CB 40.068 40.068 38.387 1.681 RESID 41 (F): H 6.997 6.997 8.347 -1.350 RESID 42 (R): N 118.815 118.815 119.556 -0.741 RESID 42 (R): HA 3.663 3.663 4.233 -0.570 RESID 42 (R): CA 60.544 60.544 59.712 0.831 RESID 42 (R): CB 30.322 30.322 30.341 -0.019 RESID 42 (R): H 8.964 8.964 7.574 1.390 RESID 43 (A): N 118.326 118.326 123.113 -4.787 RESID 43 (A): HA 4.130 4.130 3.863 0.267 RESID 43 (A): CA 54.383 54.383 55.710 -1.327 RESID 43 (A): CB 18.368 18.368 18.930 -0.562 RESID 43 (A): H 8.557 8.557 8.716 -0.159 RESID 44 (L): N 122.443 122.443 120.364 2.079 RESID 44 (L): HA 3.850 3.850 4.243 -0.393 RESID 44 (L): CA 56.788 56.788 57.606 -0.818 RESID 44 (L): CB 41.023 41.023 41.431 -0.408 RESID 44 (L): H 7.919 7.919 8.535 -0.616 RESID 45 (C): N 119.003 119.003 117.634 1.369 RESID 45 (C): HA 3.531 3.531 4.237 -0.706 RESID 45 (C): CA 63.917 63.917 61.974 1.943 RESID 45 (C): CB 27.008 27.008 27.423 -0.415 RESID 45 (C): H 7.877 7.877 7.623 0.254 RESID 46 (T): N 107.776 107.776 110.795 -3.019 RESID 46 (T): HA 4.423 4.423 4.265 0.158 RESID 46 (T): CA 62.810 62.810 65.763 -2.953 RESID 46 (T): CB 69.512 69.512 69.701 -0.189 RESID 46 (T): H 7.810 7.810 8.435 -0.625 RESID 47 (G): N 110.328 110.328 106.024 4.304 RESID 47 (G): CA 44.979 44.979 47.193 -2.214 RESID 47 (G): H 8.021 8.021 8.217 -0.196 RESID 48 (E): N 116.816 116.816 122.009 -5.193 RESID 48 (E): HA 4.129 4.129 3.958 0.171 RESID 48 (E): CA 58.071 58.071 56.973 1.098 RESID 48 (E): H 7.919 7.919 8.527 -0.608 RESID 49 (K): N 119.454 119.454 119.344 0.110 RESID 49 (K): HA 4.296 4.296 3.947 0.349 RESID 49 (K): CA 54.513 54.513 58.288 -3.775 RESID 49 (K): CB 30.539 30.539 31.982 -1.443 RESID 49 (K): H 9.267 9.267 7.631 1.636 RESID 50 (G): N 106.177 106.177 104.974 1.203 RESID 50 (G): CA 45.984 45.984 45.512 0.472 RESID 50 (G): H 7.395 7.395 8.376 -0.981 RESID 51 (T): N 120.885 120.885 113.305 7.580 RESID 51 (T): HA 4.137 4.137 4.045 0.092 RESID 51 (T): CA 62.895 62.895 61.847 1.048 RESID 51 (T): H 8.619 8.619 7.460 1.159 RESID 52 (G): N 112.534 112.534 113.771 -1.237 RESID 52 (G): CA 44.276 44.276 44.070 0.206 RESID 52 (G): H 8.441 8.441 8.175 0.266 RESID 53 (R): N 125.747 125.747 123.149 2.598 RESID 53 (R): HA 4.086 4.086 4.174 -0.088 RESID 53 (R): CA 58.689 58.689 55.804 2.885 RESID 53 (R): H 10.615 10.615 8.390 2.225 RESID 54 (S): N 113.827 113.827 119.189 -5.362 RESID 54 (S): HA 4.273 4.273 4.144 0.129 RESID 54 (S): CA 59.476 59.476 60.325 -0.849 RESID 54 (S): CB 64.099 64.099 63.273 0.826 RESID 54 (S): H 9.261 9.261 8.758 0.503 RESID 55 (G): N 108.891 108.891 106.315 2.576 RESID 55 (G): CA 45.106 45.106 45.421 -0.315 RESID 55 (G): H 7.867 7.867 7.982 -0.115 RESID 56 (K): N 119.787 119.787 120.178 -0.391 RESID 56 (K): CA 52.579 52.579 55.877 -3.297 RESID 56 (K): H 7.702 7.702 7.337 0.365 RESID 57 (P): HA 4.170 4.170 4.625 -0.455 RESID 57 (P): CA 63.485 63.485 61.321 2.164 RESID 57 (P): CB 32.245 32.245 32.794 -0.549 RESID 58 (L): HA 3.663 3.663 4.235 -0.572 RESID 58 (L): CA 52.558 52.558 55.089 -2.531 RESID 58 (L): CB 39.107 39.107 42.365 -3.258 RESID 59 (H): N 122.575 122.575 123.971 -1.396 RESID 59 (H): HA 5.292 5.292 4.774 0.518 RESID 59 (H): CA 51.334 51.334 55.917 -4.583 RESID 59 (H): CB 35.571 35.571 30.244 5.327 RESID 59 (H): H 6.567 6.567 8.026 -1.459 RESID 60 (Y): N 120.655 120.655 122.049 -1.394 RESID 60 (Y): HA 4.525 4.525 4.765 -0.240 RESID 60 (Y): CA 57.055 57.055 57.227 -0.172 RESID 60 (Y): CB 38.500 38.500 38.979 -0.479 RESID 60 (Y): H 8.266 8.266 8.764 -0.498 RESID 61 (K): N 125.243 125.243 125.122 0.121 RESID 61 (K): HA 3.215 3.215 4.190 -0.975 RESID 61 (K): CA 58.914 58.914 59.245 -0.331 RESID 61 (K): CB 32.175 32.175 33.045 -0.870 RESID 61 (K): H 5.785 5.785 8.246 -2.461 RESID 62 (D): N 122.680 122.680 118.839 3.841 RESID 62 (D): HA 4.164 4.164 4.515 -0.351 RESID 62 (D): CA 57.302 57.302 55.172 2.130 RESID 62 (D): CB 39.495 39.495 41.111 -1.615 RESID 62 (D): H 9.353 9.353 8.064 1.289 RESID 63 (S): N 114.639 114.639 112.550 2.089 RESID 63 (S): HA 4.709 4.709 4.150 0.559 RESID 63 (S): CA 58.581 58.581 59.740 -1.159 RESID 63 (S): CB 65.438 65.438 61.269 4.169 RESID 63 (S): H 8.066 8.066 8.502 -0.436 RESID 64 (S): N 112.740 112.740 113.859 -1.119 RESID 64 (S): HA 5.841 5.841 4.486 1.355 RESID 64 (S): CA 57.088 57.088 58.017 -0.929 RESID 64 (S): CB 67.033 67.033 64.590 2.443 RESID 64 (S): H 9.180 9.180 7.989 1.191 RESID 65 (F): N 124.057 124.057 123.431 0.626 RESID 65 (F): HA 5.331 5.331 4.893 0.438 RESID 65 (F): CA 55.961 55.961 56.587 -0.626 RESID 65 (F): CB 36.541 36.541 40.831 -4.290 RESID 65 (F): H 8.393 8.393 8.302 0.091 RESID 66 (H): N 119.715 119.715 123.283 -3.568 RESID 66 (H): HA 4.673 4.673 4.421 0.252 RESID 66 (H): CA 57.298 57.298 55.941 1.357 RESID 66 (H): CB 31.650 31.650 30.089 1.561 RESID 66 (H): H 7.568 7.568 8.776 -1.208 RESID 67 (R): N 122.563 122.563 122.758 -0.195 RESID 67 (R): HA 5.053 5.053 4.452 0.601 RESID 67 (R): CA 54.809 54.809 58.293 -3.484 RESID 67 (R): CB 33.617 33.617 31.891 1.726 RESID 67 (R): H 6.920 6.920 8.126 -1.206 RESID 68 (V): N 127.173 127.173 116.675 10.498 RESID 68 (V): HA 4.456 4.456 4.900 -0.444 RESID 68 (V): CA 62.063 62.063 60.902 1.161 RESID 68 (V): CB 35.492 35.492 36.067 -0.575 RESID 68 (V): H 9.270 9.270 7.694 1.576 RESID 69 (I): N 127.524 127.524 116.786 10.738 RESID 69 (I): HA 5.150 5.150 4.594 0.556 RESID 69 (I): CA 57.698 57.698 60.371 -2.673 RESID 69 (I): CB 40.369 40.369 37.844 2.525 RESID 69 (I): H 8.759 8.759 8.584 0.175 RESID 70 (P): HA 4.325 4.325 4.813 -0.488 RESID 70 (P): CA 63.240 63.240 60.647 2.593 RESID 70 (P): CB 32.028 32.028 32.614 -0.586 RESID 71 (G): CA 45.166 45.166 45.169 -0.003 RESID 72 (F): N 119.119 119.119 123.468 -4.349 RESID 72 (F): HA 5.124 5.124 3.972 1.152 RESID 72 (F): CA 56.747 56.747 58.762 -2.015 RESID 72 (F): H 8.122 8.122 8.858 -0.736 RESID 73 (M): N 111.346 111.346 123.270 -11.924 RESID 73 (M): HA 5.215 5.215 4.283 0.932 RESID 73 (M): CA 54.949 54.949 58.610 -3.661 RESID 73 (M): CB 34.572 34.572 33.528 1.044 RESID 73 (M): H 8.034 8.034 7.939 0.095 RESID 74 (C): N 115.076 115.076 109.245 5.831 RESID 74 (C): HA 4.834 4.834 4.880 -0.046 RESID 74 (C): CA 57.075 57.075 58.943 -1.868 RESID 74 (C): CB 30.417 30.417 30.396 0.021 RESID 74 (C): H 8.451 8.451 7.737 0.714 RESID 75 (Q): N 125.950 125.950 118.503 7.447 RESID 75 (Q): HA 5.154 5.154 5.039 0.115 RESID 75 (Q): CA 54.166 54.166 54.383 -0.217 RESID 75 (Q): CB 30.580 30.580 32.099 -1.519 RESID 75 (Q): H 9.347 9.347 8.382 0.965 RESID 76 (G): N 109.779 109.779 111.329 -1.550 RESID 76 (G): CA 44.815 44.815 43.897 0.918 RESID 76 (G): H 7.139 7.139 8.799 -1.660 RESID 77 (G): N 105.815 105.815 107.326 -1.511 RESID 77 (G): CA 46.916 46.916 44.626 2.290 RESID 77 (G): H 9.445 9.445 7.560 1.885 RESID 78 (D): N 123.976 123.976 116.955 7.021 RESID 78 (D): HA 4.418 4.418 4.952 -0.534 RESID 78 (D): CA 51.877 51.877 53.520 -1.643 RESID 78 (D): H 10.073 10.073 8.133 1.940 RESID 79 (F): N 116.515 116.515 119.501 -2.986 RESID 79 (F): HA 4.982 4.982 4.391 0.591 RESID 79 (F): CA 56.110 56.110 58.121 -2.011 RESID 79 (F): CB 39.314 39.314 40.093 -0.779 RESID 79 (F): H 6.746 6.746 8.479 -1.733 RESID 80 (T): N 110.199 110.199 112.501 -2.302 RESID 80 (T): HA 4.682 4.682 4.068 0.614 RESID 80 (T): CA 62.309 62.309 63.221 -0.912 RESID 80 (T): CB 68.403 68.403 68.276 0.127 RESID 80 (T): H 7.609 7.609 8.679 -1.070 RESID 81 (A): N 126.287 126.287 118.703 7.584 RESID 81 (A): HA 4.510 4.510 3.577 0.933 RESID 81 (A): CA 52.280 52.280 53.989 -1.710 RESID 81 (A): CB 20.818 20.818 19.068 1.750 RESID 81 (A): H 8.807 8.807 7.093 1.714 RESID 82 (G): N 104.706 104.706 108.015 -3.309 RESID 82 (G): CA 46.484 46.484 45.475 1.009 RESID 82 (G): H 7.315 7.315 7.821 -0.506 RESID 83 (N): N 112.987 112.987 117.706 -4.719 RESID 83 (N): HA 4.631 4.631 4.370 0.261 RESID 83 (N): CA 51.894 51.894 53.828 -1.934 RESID 83 (N): H 7.339 7.339 8.588 -1.249 RESID 84 (G): N 110.814 110.814 108.097 2.717 RESID 84 (G): CA 45.120 45.120 44.370 0.750 RESID 84 (G): H 9.683 9.683 7.931 1.752 RESID 85 (T): N 112.311 112.311 113.455 -1.144 RESID 85 (T): HA 4.428 4.428 3.930 0.498 RESID 85 (T): CA 62.541 62.541 62.185 0.356 RESID 85 (T): H 7.957 7.957 8.048 -0.091 RESID 86 (G): N 113.502 113.502 108.680 4.822 RESID 86 (G): CA 45.267 45.267 45.397 -0.130 RESID 86 (G): H 8.749 8.749 8.095 0.654 RESID 87 (G): N 109.717 109.717 107.756 1.961 RESID 87 (G): CA 43.341 43.341 43.997 -0.656 RESID 87 (G): H 8.495 8.495 7.509 0.986 RESID 88 (E): N 118.617 118.617 118.654 -0.037 RESID 88 (E): HA 4.471 4.471 4.191 0.280 RESID 88 (E): CA 56.495 56.495 56.262 0.233 RESID 88 (E): H 6.963 6.963 8.331 -1.368 RESID 89 (S): N 116.042 116.042 114.975 1.067 RESID 89 (S): HA 5.055 5.055 4.279 0.776 RESID 89 (S): CA 57.181 57.181 58.685 -1.504 RESID 89 (S): CB 68.648 68.648 63.876 4.772 RESID 89 (S): H 8.136 8.136 8.115 0.021 RESID 90 (I): N 112.122 112.122 122.278 -10.156 RESID 90 (I): HA 3.947 3.947 4.331 -0.384 RESID 90 (I): CA 63.782 63.782 59.932 3.849 RESID 90 (I): CB 37.210 37.210 40.680 -3.470 RESID 90 (I): H 8.592 8.592 8.173 0.419 RESID 91 (Y): N 120.066 120.066 117.914 2.152 RESID 91 (Y): HA 4.663 4.663 4.235 0.428 RESID 91 (Y): CA 56.435 56.435 59.691 -3.256 RESID 91 (Y): CB 38.638 38.638 38.145 0.493 RESID 91 (Y): H 7.864 7.864 8.634 -0.770 RESID 92 (G): N 107.306 107.306 108.345 -1.039 RESID 92 (G): CA 44.446 44.446 46.033 -1.587 RESID 92 (G): H 7.268 7.268 7.641 -0.373 RESID 93 (A): N 124.504 124.504 121.662 2.842 RESID 93 (A): HA 4.243 4.243 3.980 0.263 RESID 93 (A): CA 54.687 54.687 51.873 2.814 RESID 93 (A): H 8.544 8.544 7.877 0.667 RESID 94 (K): N 113.707 113.707 118.701 -4.994 RESID 94 (K): HA 5.350 5.350 4.607 0.743 RESID 94 (K): CA 54.787 54.787 55.703 -0.916 RESID 94 (K): CB 35.549 35.549 34.353 1.196 RESID 94 (K): H 7.951 7.951 7.824 0.127 RESID 95 (F): N 116.805 116.805 119.250 -2.445 RESID 95 (F): HA 5.069 5.069 4.634 0.435 RESID 95 (F): CA 55.568 55.568 57.611 -2.043 RESID 95 (F): CB 42.117 42.117 39.452 2.665 RESID 95 (F): H 9.117 9.117 8.303 0.814 RESID 96 (A): N 122.182 122.182 121.479 0.703 RESID 96 (A): HA 3.810 3.810 4.559 -0.749 RESID 96 (A): CA 52.337 52.337 49.346 2.991 RESID 96 (A): CB 19.438 19.438 20.818 -1.380 RESID 96 (A): H 8.426 8.426 7.625 0.801 RESID 97 (D): N 119.569 119.569 120.645 -1.076 RESID 97 (D): HA 4.243 4.243 4.657 -0.414 RESID 97 (D): CA 54.666 54.666 53.244 1.422 RESID 97 (D): CB 41.020 41.020 42.117 -1.097 RESID 97 (D): H 8.863 8.863 8.536 0.327 RESID 98 (E): N 131.204 131.204 120.908 10.296 RESID 98 (E): HA 3.821 3.821 4.477 -0.656 RESID 98 (E): CA 60.439 60.439 56.345 4.094 RESID 98 (E): CB 31.955 31.955 30.456 1.499 RESID 98 (E): H 9.329 9.329 8.572 0.757 RESID 99 (N): N 106.625 106.625 120.888 -14.263 RESID 99 (N): HA 4.153 4.153 4.554 -0.401 RESID 99 (N): CA 52.911 52.911 54.928 -2.017 RESID 99 (N): CB 39.458 39.458 38.987 0.471 RESID 99 (N): H 7.025 7.025 8.957 -1.932 RESID 100 (F): N 113.258 113.258 118.049 -4.791 RESID 100 (F): HA 5.970 5.970 4.747 1.223 RESID 100 (F): CA 55.865 55.865 57.698 -1.833 RESID 100 (F): CB 38.809 38.809 41.110 -2.301 RESID 100 (F): H 8.390 8.390 7.629 0.761 RESID 101 (I): N 120.720 120.720 117.200 3.520 RESID 101 (I): HA 3.570 3.570 4.518 -0.948 RESID 101 (I): CA 65.420 65.420 60.220 5.200 RESID 101 (I): CB 38.582 38.582 38.526 0.056 RESID 101 (I): H 8.165 8.165 7.855 0.310 RESID 102 (K): N 116.404 116.404 121.276 -4.872 RESID 102 (K): HA 4.400 4.400 3.736 0.664 RESID 102 (K): CA 54.831 54.831 57.523 -2.692 RESID 102 (K): CB 32.079 32.079 32.026 0.053 RESID 102 (K): H 8.371 8.371 7.382 0.989 RESID 103 (K): N 119.481 119.481 118.577 0.904 RESID 103 (K): HA 4.636 4.636 4.291 0.345 RESID 103 (K): CA 54.353 54.353 56.133 -1.780 RESID 103 (K): CB 34.482 34.482 32.911 1.571 RESID 103 (K): H 8.164 8.164 7.852 0.312 RESID 104 (H): N 122.337 122.337 119.703 2.634 RESID 104 (H): HA 4.380 4.380 4.975 -0.595 RESID 104 (H): CA 56.919 56.919 53.712 3.207 RESID 104 (H): CB 25.959 25.959 32.820 -6.861 RESID 104 (H): H 10.659 10.659 8.301 2.358 RESID 105 (T): N 110.537 110.537 117.413 -6.876 RESID 105 (T): HA 4.011 4.011 4.390 -0.379 RESID 105 (T): CA 63.274 63.274 63.040 0.234 RESID 105 (T): CB 69.557 69.557 68.246 1.311 RESID 105 (T): H 7.365 7.365 8.915 -1.550 RESID 106 (G): N 107.453 107.453 110.364 -2.911 RESID 106 (G): CA 45.888 45.888 46.334 -0.446 RESID 106 (G): H 7.458 7.458 7.883 -0.425 RESID 107 (P): HA 3.800 3.800 4.644 -0.844 RESID 107 (P): CA 62.597 62.597 61.778 0.819 RESID 108 (G): CA 45.233 45.233 44.485 0.748 RESID 109 (I): N 122.328 122.328 121.152 1.176 RESID 109 (I): HA 3.999 3.999 3.802 0.197 RESID 109 (I): CA 59.490 59.490 61.553 -2.063 RESID 109 (I): H 6.757 6.757 8.738 -1.981 RESID 110 (L): N 128.166 128.166 120.554 7.612 RESID 110 (L): HA 4.962 4.962 4.558 0.404 RESID 110 (L): CA 53.455 53.455 52.317 1.138 RESID 110 (L): CB 42.714 42.714 42.564 0.150 RESID 110 (L): H 7.724 7.724 7.416 0.308 RESID 111 (S): N 117.962 117.962 120.532 -2.570 RESID 111 (S): HA 5.363 5.363 4.521 0.842 RESID 111 (S): CA 54.986 54.986 57.123 -2.137 RESID 111 (S): CB 65.356 65.356 62.182 3.174 RESID 111 (S): H 8.367 8.367 7.991 0.376 RESID 112 (M): N 123.445 123.445 120.849 2.596 RESID 112 (M): HA 5.275 5.275 5.280 -0.005 RESID 112 (M): CA 54.014 54.014 54.466 -0.452 RESID 112 (M): CB 31.138 31.138 34.984 -3.846 RESID 112 (M): H 8.653 8.653 7.931 0.722 RESID 113 (A): N 126.755 126.755 128.343 -1.588 RESID 113 (A): HA 4.220 4.220 4.674 -0.454 RESID 113 (A): CA 51.581 51.581 52.122 -0.541 RESID 113 (A): CB 19.443 19.443 20.707 -1.264 RESID 113 (A): H 8.000 8.000 8.106 -0.106 RESID 114 (N): N 114.010 114.010 122.397 -8.387 RESID 114 (N): HA 4.580 4.580 4.976 -0.396 RESID 114 (N): CA 54.074 54.074 54.059 0.015 RESID 114 (N): CB 40.572 40.572 39.071 1.501 RESID 114 (N): H 8.213 8.213 8.958 -0.745 RESID 115 (A): N 123.530 123.530 123.623 -0.093 RESID 115 (A): HA 4.825 4.825 4.496 0.329 RESID 115 (A): CA 50.485 50.485 51.797 -1.312 RESID 115 (A): CB 19.271 19.271 20.994 -1.723 RESID 115 (A): H 8.798 8.798 8.445 0.353 RESID 116 (G): N 109.069 109.069 111.862 -2.793 RESID 116 (G): CA 43.576 43.576 46.599 -3.023 RESID 116 (G): H 8.029 8.029 8.752 -0.723 RESID 117 (P): HA 4.328 4.328 4.542 -0.214 RESID 117 (P): CA 63.971 63.971 61.441 2.530 RESID 118 (N): HA 4.022 4.022 4.761 -0.739 RESID 118 (N): CA 54.392 54.392 52.818 1.574 RESID 118 (N): CB 36.962 36.962 39.380 -2.418 RESID 119 (T): N 110.228 110.228 110.302 -0.074 RESID 119 (T): HA 4.453 4.453 3.855 0.598 RESID 119 (T): CA 60.187 60.187 63.377 -3.189 RESID 119 (T): CB 68.919 68.919 67.769 1.150 RESID 119 (T): H 10.198 10.198 8.538 1.660 RESID 120 (N): N 120.325 120.325 117.523 2.802 RESID 120 (N): HA 4.189 4.189 4.635 -0.446 RESID 120 (N): CA 55.899 55.899 52.307 3.592 RESID 120 (N): CB 39.417 39.417 41.179 -1.762 RESID 120 (N): H 7.286 7.286 7.855 -0.569 RESID 121 (G): N 111.023 111.023 114.018 -2.995 RESID 121 (G): CA 45.676 45.676 44.425 1.251 RESID 121 (G): H 9.108 9.108 8.255 0.853 RESID 122 (S): N 117.480 117.480 119.194 -1.714 RESID 122 (S): HA 4.731 4.731 4.601 0.130 RESID 122 (S): CA 57.725 57.725 57.812 -0.087 RESID 122 (S): H 8.781 8.781 7.932 0.849 RESID 123 (Q): N 124.321 124.321 121.134 3.187 RESID 123 (Q): HA 5.264 5.264 4.118 1.146 RESID 123 (Q): CA 57.497 57.497 57.608 -0.111 RESID 123 (Q): CB 32.458 32.458 28.974 3.484 RESID 123 (Q): H 8.355 8.355 8.612 -0.257 RESID 124 (F): N 117.848 117.848 119.536 -1.688 RESID 124 (F): HA 5.691 5.691 4.899 0.792 RESID 124 (F): CA 55.477 55.477 56.961 -1.484 RESID 124 (F): CB 43.363 43.363 42.114 1.250 RESID 124 (F): H 7.912 7.912 7.634 0.278 RESID 125 (F): N 116.631 116.631 118.072 -1.441 RESID 125 (F): HA 5.623 5.623 5.180 0.443 RESID 125 (F): CA 54.168 54.168 56.709 -2.542 RESID 125 (F): CB 42.562 42.562 42.143 0.419 RESID 125 (F): H 9.834 9.834 7.781 2.053 RESID 126 (I): N 118.431 118.431 116.069 2.362 RESID 126 (I): HA 4.790 4.790 5.194 -0.404 RESID 126 (I): CA 60.449 60.449 58.887 1.562 RESID 126 (I): CB 39.959 39.959 41.599 -1.640 RESID 126 (I): H 8.970 8.970 7.898 1.072 RESID 127 (C): N 125.611 125.611 117.542 8.069 RESID 127 (C): HA 4.680 4.680 4.847 -0.167 RESID 127 (C): CA 60.653 60.653 57.787 2.866 RESID 127 (C): CB 28.853 28.853 31.802 -2.949 RESID 127 (C): H 9.444 9.444 8.393 1.051 RESID 128 (T): N 115.119 115.119 121.933 -6.814 RESID 128 (T): HA 4.321 4.321 4.928 -0.607 RESID 128 (T): CA 60.918 60.918 59.983 0.936 RESID 128 (T): CB 66.905 66.905 70.341 -3.437 RESID 128 (T): H 8.977 8.977 9.113 -0.136 RESID 129 (A): N 123.047 123.047 128.696 -5.649 RESID 129 (A): HA 4.370 4.370 4.405 -0.035 RESID 129 (A): CA 50.621 50.621 51.328 -0.708 RESID 129 (A): CB 22.683 22.683 18.962 3.721 RESID 129 (A): H 7.635 7.635 8.695 -1.060 RESID 130 (K): N 120.192 120.192 120.742 -0.550 RESID 130 (K): HA 3.790 3.790 4.451 -0.661 RESID 130 (K): CA 58.081 58.081 55.640 2.441 RESID 130 (K): CB 32.873 32.873 34.624 -1.751 RESID 130 (K): H 8.688 8.688 7.335 1.353 RESID 131 (T): N 118.966 118.966 114.440 4.526 RESID 131 (T): HA 3.679 3.679 4.392 -0.713 RESID 131 (T): CA 57.133 57.133 62.768 -5.635 RESID 131 (T): CB 68.850 68.850 69.261 -0.411 RESID 131 (T): H 7.301 7.301 8.362 -1.061 RESID 132 (E): N 124.987 124.987 122.184 2.803 RESID 132 (E): HA 4.117 4.117 4.231 -0.114 RESID 132 (E): CA 59.307 59.307 54.448 4.859 RESID 132 (E): CB 29.049 29.049 32.557 -3.508 RESID 132 (E): H 9.183 9.183 8.177 1.006 RESID 133 (W): N 117.798 117.798 122.233 -4.435 RESID 133 (W): HA 3.398 3.398 4.607 -1.209 RESID 133 (W): CA 58.902 58.902 57.400 1.502 RESID 133 (W): CB 27.073 27.073 29.890 -2.817 RESID 133 (W): H 7.267 7.267 7.771 -0.504 RESID 134 (L): N 119.789 119.789 119.789 0.000 RESID 134 (L): HA 4.218 4.218 4.139 0.079 RESID 134 (L): CA 54.794 54.794 55.921 -1.127 RESID 134 (L): CB 39.144 39.144 41.108 -1.964 RESID 134 (L): H 6.994 6.994 7.985 -0.991 RESID 135 (D): N 122.293 122.293 119.406 2.887 RESID 135 (D): HA 5.135 5.135 4.543 0.592 RESID 135 (D): CA 55.914 55.914 55.110 0.804 RESID 135 (D): CB 39.594 39.594 40.251 -0.657 RESID 135 (D): H 7.630 7.630 6.373 1.257 RESID 136 (G): N 110.616 110.616 105.907 4.709 RESID 136 (G): CA 45.061 45.061 46.812 -1.751 RESID 136 (G): H 9.316 9.316 7.230 2.086 RESID 137 (K): N 114.952 114.952 122.826 -7.874 RESID 137 (K): HA 4.138 4.138 4.418 -0.280 RESID 137 (K): CA 56.083 56.083 55.979 0.104 RESID 137 (K): H 7.650 7.650 7.646 0.004 RESID 138 (H): N 119.090 119.090 118.643 0.447 RESID 138 (H): CA 54.594 54.594 57.801 -3.207 RESID 138 (H): CB 31.953 31.953 29.778 2.175 RESID 138 (H): H 7.610 7.610 8.315 -0.705 RESID 139 (V): N 125.400 125.400 115.407 9.993 RESID 139 (V): HA 3.290 3.290 3.985 -0.695 RESID 139 (V): CA 63.945 63.945 62.123 1.822 RESID 139 (V): CB 31.620 31.620 29.835 1.785 RESID 139 (V): H 8.520 8.520 7.723 0.797 RESID 140 (V): N 133.172 133.172 122.350 10.822 RESID 140 (V): HA 4.270 4.270 3.969 0.301 RESID 140 (V): CA 63.007 63.007 64.369 -1.362 RESID 140 (V): CB 31.519 31.519 31.699 -0.180 RESID 140 (V): H 9.754 9.754 8.510 1.244 RESID 141 (F): N 120.233 120.233 125.112 -4.879 RESID 141 (F): HA 5.381 5.381 5.080 0.301 RESID 141 (F): CA 55.965 55.965 56.901 -0.937 RESID 141 (F): CB 42.386 42.386 40.612 1.774 RESID 141 (F): H 7.995 7.995 8.635 -0.640 RESID 142 (G): N 111.971 111.971 110.451 1.520 RESID 142 (G): CA 46.112 46.112 42.993 3.119 RESID 142 (G): H 7.080 7.080 7.927 -0.847 RESID 143 (Q): N 113.946 113.946 116.489 -2.543 RESID 143 (Q): HA 5.004 5.004 4.601 0.403 RESID 143 (Q): CA 53.756 53.756 56.057 -2.301 RESID 143 (Q): H 8.279 8.279 6.927 1.352 RESID 144 (V): N 124.876 124.876 118.261 6.615 RESID 144 (V): HA 3.939 3.939 4.474 -0.535 RESID 144 (V): CA 64.212 64.212 61.093 3.119 RESID 144 (V): CB 32.481 32.481 36.776 -4.295 RESID 144 (V): H 9.252 9.252 8.023 1.229 RESID 145 (V): N 121.603 121.603 122.597 -0.994 RESID 145 (V): HA 4.604 4.604 4.157 0.447 RESID 145 (V): CA 61.560 61.560 62.458 -0.898 RESID 145 (V): CB 33.130 33.130 32.483 0.647 RESID 145 (V): H 9.148 9.148 8.296 0.852 RESID 146 (E): N 120.880 120.880 123.545 -2.665 RESID 146 (E): HA 4.686 4.686 4.617 0.069 RESID 146 (E): CA 56.387 56.387 56.644 -0.257 RESID 146 (E): CB 33.504 33.504 30.970 2.534 RESID 146 (E): H 7.928 7.928 8.495 -0.567 RESID 147 (G): N 109.744 109.744 107.967 1.777 RESID 147 (G): CA 46.371 46.371 44.060 2.311 RESID 147 (G): H 8.838 8.838 7.474 1.364 RESID 148 (M): N 121.862 121.862 117.956 3.906 RESID 148 (M): HA 4.578 4.578 4.255 0.323 RESID 148 (M): CA 56.565 56.565 56.448 0.117 RESID 148 (M): H 8.979 8.979 8.582 0.397 RESID 149 (D): N 117.301 117.301 119.851 -2.550 RESID 149 (D): HA 4.316 4.316 4.315 0.001 RESID 149 (D): CA 57.010 57.010 57.584 -0.575 RESID 149 (D): CB 39.035 39.035 40.220 -1.185 RESID 149 (D): H 9.210 9.210 8.082 1.128 RESID 150 (V): N 125.069 125.069 118.538 6.531 RESID 150 (V): HA 3.684 3.684 3.930 -0.246 RESID 150 (V): CA 65.514 65.514 65.347 0.167 RESID 150 (V): CB 31.120 31.120 30.895 0.225 RESID 150 (V): H 7.607 7.607 8.064 -0.457 RESID 151 (V): N 119.588 119.588 120.109 -0.521 RESID 151 (V): HA 3.411 3.411 3.941 -0.530 RESID 151 (V): CA 67.164 67.164 64.082 3.082 RESID 151 (V): CB 30.889 30.889 31.959 -1.070 RESID 151 (V): H 7.363 7.363 7.239 0.124 RESID 152 (K): N 117.662 117.662 120.918 -3.256 RESID 152 (K): HA 4.198 4.198 3.708 0.490 RESID 152 (K): CA 58.629 58.629 60.410 -1.781 RESID 152 (K): CB 31.089 31.089 32.360 -1.271 RESID 152 (K): H 8.279 8.279 8.577 -0.298 RESID 153 (A): N 123.315 123.315 120.584 2.731 RESID 153 (A): HA 4.130 4.130 4.257 -0.127 RESID 153 (A): CA 55.346 55.346 54.982 0.364 RESID 153 (A): CB 17.569 17.569 18.712 -1.143 RESID 153 (A): H 7.664 7.664 7.315 0.349 RESID 154 (I): N 120.371 120.371 120.483 -0.112 RESID 154 (I): HA 3.521 3.521 3.986 -0.465 RESID 154 (I): CA 65.190 65.190 64.018 1.172 RESID 154 (I): CB 37.982 37.982 36.908 1.074 RESID 154 (I): H 7.989 7.989 7.364 0.625 RESID 155 (E): N 119.367 119.367 116.591 2.776 RESID 155 (E): HA 3.584 3.584 3.785 -0.201 RESID 155 (E): CA 59.625 59.625 59.783 -0.158 RESID 155 (E): CB 30.922 30.922 29.496 1.426 RESID 155 (E): H 8.423 8.423 7.816 0.607 RESID 156 (K): N 114.011 114.011 118.267 -4.256 RESID 156 (K): HA 4.105 4.105 4.174 -0.069 RESID 156 (K): CA 58.383 58.383 58.922 -0.539 RESID 156 (K): CB 32.791 32.791 32.461 0.331 RESID 156 (K): H 7.310 7.310 7.670 -0.360 RESID 157 (V): N 109.681 109.681 119.430 -9.749 RESID 157 (V): HA 4.841 4.841 3.858 0.983 RESID 157 (V): CA 60.325 60.325 65.175 -4.850 RESID 157 (V): CB 31.720 31.720 31.615 0.105 RESID 157 (V): H 7.770 7.770 7.953 -0.183 RESID 158 (G): N 107.458 107.458 101.954 5.504 RESID 158 (G): CA 44.331 44.331 45.711 -1.380 RESID 158 (G): H 7.670 7.670 7.531 0.139 RESID 159 (S): N 109.688 109.688 114.613 -4.925 RESID 159 (S): HA 4.825 4.825 4.584 0.241 RESID 159 (S): CA 57.999 57.999 57.521 0.478 RESID 159 (S): H 8.157 8.157 7.576 0.581 RESID 160 (S): N 117.254 117.254 113.199 4.055 RESID 160 (S): HA 4.307 4.307 4.626 -0.319 RESID 160 (S): CA 62.054 62.054 57.248 4.806 RESID 160 (S): CB 62.590 62.590 65.161 -2.571 RESID 160 (S): H 9.236 9.236 7.920 1.316 RESID 161 (S): N 112.921 112.921 117.593 -4.672 RESID 161 (S): HA 4.460 4.460 4.246 0.214 RESID 161 (S): CA 59.109 59.109 60.809 -1.700 RESID 161 (S): CB 64.508 64.508 63.014 1.494 RESID 161 (S): H 7.984 7.984 8.791 -0.807 RESID 162 (G): N 113.398 113.398 107.133 6.265 RESID 162 (G): CA 44.653 44.653 46.070 -1.417 RESID 162 (G): H 8.134 8.134 7.594 0.540 RESID 163 (R): N 119.560 119.560 122.575 -3.015 RESID 163 (R): HA 4.400 4.400 4.032 0.368 RESID 163 (R): CA 56.842 56.842 56.009 0.833 RESID 163 (R): H 7.347 7.347 8.374 -1.027 RESID 164 (T): N 115.715 115.715 114.307 1.408 RESID 164 (T): HA 5.132 5.132 4.891 0.241 RESID 164 (T): CA 59.491 59.491 60.374 -0.883 RESID 164 (T): CB 70.652 70.652 72.204 -1.552 RESID 164 (T): H 8.752 8.752 7.488 1.264 RESID 165 (A): N 125.138 125.138 123.932 1.206 RESID 165 (A): HA 4.240 4.240 4.528 -0.288 RESID 165 (A): CA 53.464 53.464 51.668 1.796 RESID 165 (A): CB 19.776 19.776 19.714 0.062 RESID 165 (A): H 9.426 9.426 8.456 0.970 RESID 166 (K): N 112.607 112.607 124.717 -12.110 RESID 166 (K): HA 4.504 4.504 4.169 0.335 RESID 166 (K): CA 53.398 53.398 58.629 -5.231 RESID 166 (K): CB 38.560 38.560 32.745 5.815 RESID 166 (K): H 7.267 7.267 8.253 -0.986 RESID 167 (K): N 120.513 120.513 118.033 2.480 RESID 167 (K): HA 4.061 4.061 4.497 -0.436 RESID 167 (K): CA 57.855 57.855 54.760 3.095 RESID 167 (K): CB 32.998 32.998 34.553 -1.555 RESID 167 (K): H 8.713 8.713 7.750 0.963 RESID 168 (V): N 132.743 132.743 121.005 11.738 RESID 168 (V): HA 4.884 4.884 4.003 0.881 RESID 168 (V): CA 62.093 62.093 62.838 -0.745 RESID 168 (V): CB 33.166 33.166 32.315 0.851 RESID 168 (V): H 9.300 9.300 8.346 0.954 RESID 169 (V): N 127.043 127.043 124.360 2.683 RESID 169 (V): HA 4.527 4.527 5.016 -0.489 RESID 169 (V): CA 61.389 61.389 61.293 0.096 RESID 169 (V): CB 36.611 36.611 33.596 3.015 RESID 169 (V): H 8.498 8.498 8.397 0.101 RESID 170 (V): N 127.030 127.030 125.158 1.872 RESID 170 (V): HA 4.150 4.150 4.840 -0.690 RESID 170 (V): CA 61.342 61.342 60.232 1.110 RESID 170 (V): CB 29.876 29.876 36.507 -6.631 RESID 170 (V): H 8.654 8.654 7.806 0.848 RESID 171 (E): N 131.339 131.339 122.022 9.317 RESID 171 (E): HA 4.130 4.130 4.742 -0.612 RESID 171 (E): CA 57.890 57.890 56.635 1.255 RESID 171 (E): CB 29.594 29.594 30.050 -0.456 RESID 171 (E): H 8.799 8.799 8.428 0.371 RESID 172 (D): N 112.112 112.112 127.690 -15.578 RESID 172 (D): HA 4.869 4.869 4.524 0.345 RESID 172 (D): CA 52.927 52.927 56.179 -3.252 RESID 172 (D): CB 43.913 43.913 41.435 2.478 RESID 172 (D): H 8.134 8.134 8.645 -0.511 RESID 173 (C): N 115.570 115.570 113.855 1.715 RESID 173 (C): HA 4.709 4.709 4.660 0.049 RESID 173 (C): CA 55.263 55.263 58.559 -3.296 RESID 173 (C): CB 31.551 31.551 30.467 1.084 RESID 173 (C): H 8.819 8.819 7.614 1.205 RESID 174 (G): N 103.485 103.485 107.778 -4.293 RESID 174 (G): CA 45.524 45.524 42.170 3.354 RESID 174 (G): H 6.757 6.757 8.563 -1.806 RESID 175 (Q): N 121.005 121.005 118.882 2.123 RESID 175 (Q): HA 5.044 5.044 4.170 0.874 RESID 175 (Q): CA 54.865 54.865 56.051 -1.186 RESID 175 (Q): H 9.149 9.149 7.398 1.751 RESID 176 (L): N 127.098 127.098 121.822 5.276 RESID 176 (L): HA 4.579 4.579 4.425 0.154 RESID 176 (L): CA 55.403 55.403 53.191 2.212 RESID 176 (L): CB 43.872 43.872 43.332 0.540 RESID 176 (L): H 9.093 9.093 8.179 0.914 RESID 177 (S): N 120.707 120.707 123.090 -2.383 RESID 177 (S): HA 4.270 4.270 4.460 -0.190 RESID 177 (S): CA 60.298 60.298 60.123 0.175 RESID 177 (S): CB 64.203 64.203 64.046 0.157 RESID 177 (S): H 8.238 8.238 8.779 -0.541 N HA C CA CB H RESID 3 (T): -3.593 ----- ----- -0.106 0.277 -0.679 RESID 7 (P): ----- -0.275 ----- 0.814 1.353 ----- RESID 8 (N): ----- ----- ----- -0.885 -1.020 ----- RESID 9 (P): ----- 0.230 ----- 0.970 2.141 ----- RESID 10 (R): ----- 1.274 ----- -1.456 2.778 ----- RESID 11 (V): -4.721 0.830 ----- -3.121 0.261 1.418 RESID 12 (F): -6.867 1.179 ----- -0.126 1.476 0.708 RESID 13 (F): -6.539 0.205 ----- -2.447 2.166 1.585 RESID 14 (D): 5.737 0.363 ----- 2.371 -2.271 0.878 RESID 15 (M): -3.213 0.814 ----- -3.737 -2.091 0.059 RESID 16 (S): -0.877 0.215 ----- -1.088 -1.231 1.678 RESID 17 (V): 1.331 0.116 ----- 0.177 -0.396 0.480 RESID 18 (G): 14.329 ----- ----- 5.236 ----- 1.070 RESID 19 (G): -8.652 ----- ----- -1.766 ----- 0.083 RESID 20 (Q): 1.170 ----- ----- -3.528 ----- -0.812 RESID 21 (P): ----- -0.545 ----- 3.329 0.668 ----- RESID 22 (A): ----- 0.532 ----- -1.175 1.498 ----- RESID 23 (G): -7.831 ----- ----- -1.201 ----- -1.013 RESID 24 (R): 1.527 1.192 ----- -1.785 ----- 0.484 RESID 25 (I): 5.694 0.015 ----- 0.154 0.777 1.181 RESID 26 (V): 2.795 0.611 ----- 0.025 -1.364 0.824 RESID 27 (M): 1.584 0.093 ----- -0.193 2.432 1.477 RESID 28 (E): -2.419 -0.093 ----- -0.903 -1.052 0.393 RESID 29 (L): -0.291 0.271 ----- -1.339 -0.821 -0.391 RESID 30 (F): -0.980 0.483 ----- -3.673 -4.755 1.287 RESID 31 (A): 6.579 -0.570 ----- 3.268 -0.786 0.669 RESID 32 (D): -12.956 -0.268 ----- -1.194 -1.225 -0.421 RESID 33 (T): 2.789 0.225 ----- 0.517 2.356 -0.849 RESID 34 (T): -2.231 0.401 ----- -7.171 0.098 0.827 RESID 35 (P): ----- -0.461 ----- 3.963 -1.864 ----- RESID 36 (R): ----- -0.428 ----- 2.379 -1.334 ----- RESID 37 (T): 10.769 -0.076 ----- 2.472 1.959 1.612 RESID 38 (A): 3.662 -0.013 ----- -0.748 -0.170 1.179 RESID 39 (E): -3.581 0.332 ----- -1.485 -0.625 0.114 RESID 40 (N): -1.046 -0.321 ----- 0.345 1.954 -0.895 RESID 41 (F): -2.761 -0.071 ----- 1.218 1.681 -1.350 RESID 42 (R): -0.741 -0.570 ----- 0.831 -0.019 1.390 RESID 43 (A): -4.787 0.267 ----- -1.327 -0.562 -0.159 RESID 44 (L): 2.079 -0.393 ----- -0.818 -0.408 -0.616 RESID 45 (C): 1.369 -0.706 ----- 1.943 -0.415 0.254 RESID 46 (T): -3.019 0.158 ----- -2.953 -0.189 -0.625 RESID 47 (G): 4.304 ----- ----- -2.214 ----- -0.196 RESID 48 (E): -5.193 0.171 ----- 1.098 ----- -0.608 RESID 49 (K): 0.110 0.349 ----- -3.775 -1.443 1.636 RESID 50 (G): 1.203 ----- ----- 0.472 ----- -0.981 RESID 51 (T): 7.580 0.092 ----- 1.048 ----- 1.159 RESID 52 (G): -1.237 ----- ----- 0.206 ----- 0.266 RESID 53 (R): 2.598 -0.088 ----- 2.885 ----- 2.225 RESID 54 (S): -5.362 0.129 ----- -0.849 0.826 0.503 RESID 55 (G): 2.576 ----- ----- -0.315 ----- -0.115 RESID 56 (K): -0.391 ----- ----- -3.297 ----- 0.365 RESID 57 (P): ----- -0.455 ----- 2.164 -0.549 ----- RESID 58 (L): ----- -0.572 ----- -2.531 -3.258 ----- RESID 59 (H): -1.396 0.518 ----- -4.583 5.327 -1.459 RESID 60 (Y): -1.394 -0.240 ----- -0.172 -0.479 -0.498 RESID 61 (K): 0.121 -0.975 ----- -0.331 -0.870 -2.461 RESID 62 (D): 3.841 -0.351 ----- 2.130 -1.615 1.289 RESID 63 (S): 2.089 0.559 ----- -1.159 4.169 -0.436 RESID 64 (S): -1.119 1.355 ----- -0.929 2.443 1.191 RESID 65 (F): 0.626 0.438 ----- -0.626 -4.290 0.091 RESID 66 (H): -3.568 0.252 ----- 1.357 1.561 -1.208 RESID 67 (R): -0.195 0.601 ----- -3.484 1.726 -1.206 RESID 68 (V): 10.498 -0.444 ----- 1.161 -0.575 1.576 RESID 69 (I): 10.738 0.556 ----- -2.673 2.525 0.175 RESID 70 (P): ----- -0.488 ----- 2.593 -0.586 ----- RESID 71 (G): ----- ----- ----- -0.003 ----- ----- RESID 72 (F): -4.349 1.152 ----- -2.015 ----- -0.736 RESID 73 (M): -11.924 0.932 ----- -3.661 1.044 0.095 RESID 74 (C): 5.831 -0.046 ----- -1.868 0.021 0.714 RESID 75 (Q): 7.447 0.115 ----- -0.217 -1.519 0.965 RESID 76 (G): -1.550 ----- ----- 0.918 ----- -1.660 RESID 77 (G): -1.511 ----- ----- 2.290 ----- 1.885 RESID 78 (D): 7.021 -0.534 ----- -1.643 ----- 1.940 RESID 79 (F): -2.986 0.591 ----- -2.011 -0.779 -1.733 RESID 80 (T): -2.302 0.614 ----- -0.912 0.127 -1.070 RESID 81 (A): 7.584 0.933 ----- -1.710 1.750 1.714 RESID 82 (G): -3.309 ----- ----- 1.009 ----- -0.506 RESID 83 (N): -4.719 0.261 ----- -1.934 ----- -1.249 RESID 84 (G): 2.717 ----- ----- 0.750 ----- 1.752 RESID 85 (T): -1.144 0.498 ----- 0.356 ----- -0.091 RESID 86 (G): 4.822 ----- ----- -0.130 ----- 0.654 RESID 87 (G): 1.961 ----- ----- -0.656 ----- 0.986 RESID 88 (E): -0.037 0.280 ----- 0.233 ----- -1.368 RESID 89 (S): 1.067 0.776 ----- -1.504 4.772 0.021 RESID 90 (I): -10.156 -0.384 ----- 3.849 -3.470 0.419 RESID 91 (Y): 2.152 0.428 ----- -3.256 0.493 -0.770 RESID 92 (G): -1.039 ----- ----- -1.587 ----- -0.373 RESID 93 (A): 2.842 0.263 ----- 2.814 ----- 0.667 RESID 94 (K): -4.994 0.743 ----- -0.916 1.196 0.127 RESID 95 (F): -2.445 0.435 ----- -2.043 2.665 0.814 RESID 96 (A): 0.703 -0.749 ----- 2.991 -1.380 0.801 RESID 97 (D): -1.076 -0.414 ----- 1.422 -1.097 0.327 RESID 98 (E): 10.296 -0.656 ----- 4.094 1.499 0.757 RESID 99 (N): -14.263 -0.401 ----- -2.017 0.471 -1.932 RESID 100 (F): -4.791 1.223 ----- -1.833 -2.301 0.761 RESID 101 (I): 3.520 -0.948 ----- 5.200 0.056 0.310 RESID 102 (K): -4.872 0.664 ----- -2.692 0.053 0.989 RESID 103 (K): 0.904 0.345 ----- -1.780 1.571 0.312 RESID 104 (H): 2.634 -0.595 ----- 3.207 -6.861 2.358 RESID 105 (T): -6.876 -0.379 ----- 0.234 1.311 -1.550 RESID 106 (G): -2.911 ----- ----- -0.446 ----- -0.425 RESID 107 (P): ----- -0.844 ----- 0.819 ----- ----- RESID 108 (G): ----- ----- ----- 0.748 ----- ----- RESID 109 (I): 1.176 0.197 ----- -2.063 ----- -1.981 RESID 110 (L): 7.612 0.404 ----- 1.138 0.150 0.308 RESID 111 (S): -2.570 0.842 ----- -2.137 3.174 0.376 RESID 112 (M): 2.596 -0.005 ----- -0.452 -3.846 0.722 RESID 113 (A): -1.588 -0.454 ----- -0.541 -1.264 -0.106 RESID 114 (N): -8.387 -0.396 ----- 0.015 1.501 -0.745 RESID 115 (A): -0.093 0.329 ----- -1.312 -1.723 0.353 RESID 116 (G): -2.793 ----- ----- -3.023 ----- -0.723 RESID 117 (P): ----- -0.214 ----- 2.530 ----- ----- RESID 118 (N): ----- -0.739 ----- 1.574 -2.418 ----- RESID 119 (T): -0.074 0.598 ----- -3.189 1.150 1.660 RESID 120 (N): 2.802 -0.446 ----- 3.592 -1.762 -0.569 RESID 121 (G): -2.995 ----- ----- 1.251 ----- 0.853 RESID 122 (S): -1.714 0.130 ----- -0.087 ----- 0.849 RESID 123 (Q): 3.187 1.146 ----- -0.111 3.484 -0.257 RESID 124 (F): -1.688 0.792 ----- -1.484 1.250 0.278 RESID 125 (F): -1.441 0.443 ----- -2.542 0.419 2.053 RESID 126 (I): 2.362 -0.404 ----- 1.562 -1.640 1.072 RESID 127 (C): 8.069 -0.167 ----- 2.866 -2.949 1.051 RESID 128 (T): -6.814 -0.607 ----- 0.936 -3.437 -0.136 RESID 129 (A): -5.649 -0.035 ----- -0.708 3.721 -1.060 RESID 130 (K): -0.550 -0.661 ----- 2.441 -1.751 1.353 RESID 131 (T): 4.526 -0.713 ----- -5.635 -0.411 -1.061 RESID 132 (E): 2.803 -0.114 ----- 4.859 -3.508 1.006 RESID 133 (W): -4.435 -1.209 ----- 1.502 -2.817 -0.504 RESID 134 (L): 0.000 0.079 ----- -1.127 -1.964 -0.991 RESID 135 (D): 2.887 0.592 ----- 0.804 -0.657 1.257 RESID 136 (G): 4.709 ----- ----- -1.751 ----- 2.086 RESID 137 (K): -7.874 -0.280 ----- 0.104 ----- 0.004 RESID 138 (H): 0.447 ----- ----- -3.207 2.175 -0.705 RESID 139 (V): 9.993 -0.695 ----- 1.822 1.785 0.797 RESID 140 (V): 10.822 0.301 ----- -1.362 -0.180 1.244 RESID 141 (F): -4.879 0.301 ----- -0.937 1.774 -0.640 RESID 142 (G): 1.520 ----- ----- 3.119 ----- -0.847 RESID 143 (Q): -2.543 0.403 ----- -2.301 ----- 1.352 RESID 144 (V): 6.615 -0.535 ----- 3.119 -4.295 1.229 RESID 145 (V): -0.994 0.447 ----- -0.898 0.647 0.852 RESID 146 (E): -2.665 0.069 ----- -0.257 2.534 -0.567 RESID 147 (G): 1.777 ----- ----- 2.311 ----- 1.364 RESID 148 (M): 3.906 0.323 ----- 0.117 ----- 0.397 RESID 149 (D): -2.550 0.001 ----- -0.575 -1.185 1.128 RESID 150 (V): 6.531 -0.246 ----- 0.167 0.225 -0.457 RESID 151 (V): -0.521 -0.530 ----- 3.082 -1.070 0.124 RESID 152 (K): -3.256 0.490 ----- -1.781 -1.271 -0.298 RESID 153 (A): 2.731 -0.127 ----- 0.364 -1.143 0.349 RESID 154 (I): -0.112 -0.465 ----- 1.172 1.074 0.625 RESID 155 (E): 2.776 -0.201 ----- -0.158 1.426 0.607 RESID 156 (K): -4.256 -0.069 ----- -0.539 0.331 -0.360 RESID 157 (V): -9.749 0.983 ----- -4.850 0.105 -0.183 RESID 158 (G): 5.504 ----- ----- -1.380 ----- 0.139 RESID 159 (S): -4.925 0.241 ----- 0.478 ----- 0.581 RESID 160 (S): 4.055 -0.319 ----- 4.806 -2.571 1.316 RESID 161 (S): -4.672 0.214 ----- -1.700 1.494 -0.807 RESID 162 (G): 6.265 ----- ----- -1.417 ----- 0.540 RESID 163 (R): -3.015 0.368 ----- 0.833 ----- -1.027 RESID 164 (T): 1.408 0.241 ----- -0.883 -1.552 1.264 RESID 165 (A): 1.206 -0.288 ----- 1.796 0.062 0.970 RESID 166 (K): -12.110 0.335 ----- -5.231 5.815 -0.986 RESID 167 (K): 2.480 -0.436 ----- 3.095 -1.555 0.963 RESID 168 (V): 11.738 0.881 ----- -0.745 0.851 0.954 RESID 169 (V): 2.683 -0.489 ----- 0.096 3.015 0.101 RESID 170 (V): 1.872 -0.690 ----- 1.110 -6.631 0.848 RESID 171 (E): 9.317 -0.612 ----- 1.255 -0.456 0.371 RESID 172 (D): -15.578 0.345 ----- -3.252 2.478 -0.511 RESID 173 (C): 1.715 0.049 ----- -3.296 1.084 1.205 RESID 174 (G): -4.293 ----- ----- 3.354 ----- -1.806 RESID 175 (Q): 2.123 0.874 ----- -1.186 ----- 1.751 RESID 176 (L): 5.276 0.154 ----- 2.212 0.540 0.914 RESID 177 (S): -2.383 -0.190 ----- 0.175 0.157 -0.541 DATA CS_STAT_INFO N RMS: 5.199 ppm Count: 157 Average Difference: -0.033 +/- 5.215 ppm DATA CS_STAT_INFO HA RMS: 0.592 ppm Count: 191 Average Difference: -0.016 +/- 0.593 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: 2.222 ppm Count: 173 Average Difference: 0.186 +/- 2.220 ppm DATA CS_STAT_INFO CB RMS: 2.148 ppm Count: 126 Average Difference: 0.035 +/- 2.156 ppm DATA CS_STAT_INFO HN RMS: 1.022 ppm Count: 157 Average Difference: -0.246 +/- 0.995 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (F): N 122.249 122.249 121.305 0.944 RESID 2 (F): HA 4.730 4.730 4.501 0.229 RESID 2 (F): CA 57.735 57.735 58.449 -0.714 RESID 2 (F): CB 39.793 39.793 39.469 0.324 RESID 2 (F): H 8.379 8.379 7.797 0.582 RESID 3 (T): N 117.496 117.496 115.836 1.660 RESID 3 (T): CA 61.631 61.631 61.686 -0.055 RESID 3 (T): CB 69.982 69.982 70.129 -0.147 RESID 3 (T): H 8.086 8.086 8.478 -0.392 RESID 7 (P): HA 4.425 4.425 4.519 -0.094 RESID 7 (P): CA 62.500 62.500 60.867 1.633 RESID 7 (P): CB 32.050 32.050 31.008 1.042 RESID 8 (N): CA 51.400 51.400 52.419 -1.019 RESID 8 (N): CB 38.100 38.100 39.061 -0.961 RESID 9 (P): HA 4.750 4.750 4.392 0.358 RESID 9 (P): CA 63.016 63.016 62.492 0.524 RESID 9 (P): CB 33.320 33.320 31.602 1.718 RESID 10 (R): HA 5.639 5.639 4.341 1.298 RESID 10 (R): CA 54.672 54.672 56.172 -1.500 RESID 10 (R): CB 33.705 33.705 31.154 2.551 RESID 11 (V): N 115.123 115.123 121.067 -5.944 RESID 11 (V): HA 5.320 5.320 4.306 1.014 RESID 11 (V): CA 58.338 58.338 61.537 -3.199 RESID 11 (V): CB 35.714 35.714 35.345 0.369 RESID 11 (V): H 9.151 9.151 8.207 0.944 RESID 12 (F): N 116.080 116.080 124.977 -8.897 RESID 12 (F): HA 6.130 6.130 4.918 1.212 RESID 12 (F): CA 55.550 55.550 56.285 -0.735 RESID 12 (F): CB 44.022 44.022 43.343 0.679 RESID 12 (F): H 8.662 8.662 7.974 0.688 RESID 13 (F): N 116.177 116.177 123.296 -7.119 RESID 13 (F): HA 5.342 5.342 5.469 -0.127 RESID 13 (F): CA 53.220 53.220 55.122 -1.902 RESID 13 (F): CB 43.845 43.845 41.997 1.848 RESID 13 (F): H 8.961 8.961 7.536 1.425 RESID 14 (D): N 124.431 124.431 118.594 5.837 RESID 14 (D): HA 5.481 5.481 4.935 0.546 RESID 14 (D): CA 54.813 54.813 52.791 2.022 RESID 14 (D): CB 41.831 41.831 44.397 -2.566 RESID 14 (D): H 9.212 9.212 8.848 0.364 RESID 15 (M): N 118.594 118.594 122.517 -3.923 RESID 15 (M): HA 5.726 5.726 4.921 0.805 RESID 15 (M): CA 52.013 52.013 54.657 -2.644 RESID 15 (M): CB 31.692 31.692 34.075 -2.383 RESID 15 (M): H 8.683 8.683 8.272 0.411 RESID 16 (S): N 118.039 118.039 121.330 -3.291 RESID 16 (S): HA 5.123 5.123 5.012 0.111 RESID 16 (S): CA 56.684 56.684 57.788 -1.104 RESID 16 (S): CB 65.897 65.897 66.842 -0.945 RESID 16 (S): H 9.728 9.728 7.980 1.748 RESID 17 (V): N 120.337 120.337 119.716 0.621 RESID 17 (V): HA 4.718 4.718 4.784 -0.066 RESID 17 (V): CA 61.450 61.450 60.745 0.705 RESID 17 (V): CB 34.587 34.587 34.461 0.127 RESID 17 (V): H 8.633 8.633 8.445 0.188 RESID 18 (G): N 118.094 118.094 108.429 9.665 RESID 18 (G): CA 47.383 47.383 41.658 5.725 RESID 18 (G): H 9.764 9.764 8.855 0.909 RESID 19 (G): N 105.454 105.454 116.098 -10.644 RESID 19 (G): CA 44.888 44.888 46.397 -1.509 RESID 19 (G): H 9.266 9.266 8.970 0.296 RESID 20 (Q): N 118.974 118.974 116.204 2.770 RESID 20 (Q): CA 52.016 52.016 55.471 -3.455 RESID 20 (Q): H 7.397 7.397 8.195 -0.798 RESID 21 (P): HA 4.271 4.271 4.781 -0.510 RESID 21 (P): CA 64.150 64.150 60.050 4.100 RESID 21 (P): CB 32.087 32.087 32.205 -0.118 RESID 22 (A): HA 4.678 4.678 4.140 0.538 RESID 22 (A): CA 51.291 51.291 52.618 -1.327 RESID 22 (A): CB 21.050 21.050 19.435 1.615 RESID 23 (G): N 105.987 105.987 113.864 -7.877 RESID 23 (G): CA 44.068 44.068 45.292 -1.224 RESID 23 (G): H 7.679 7.679 8.622 -0.943 RESID 24 (R): N 119.803 119.803 118.328 1.475 RESID 24 (R): HA 5.618 5.618 4.397 1.221 RESID 24 (R): CA 54.707 54.707 56.482 -1.775 RESID 24 (R): H 8.166 8.166 7.644 0.522 RESID 25 (I): N 125.907 125.907 120.199 5.708 RESID 25 (I): HA 4.610 4.610 4.667 -0.057 RESID 25 (I): CA 60.707 60.707 60.424 0.283 RESID 25 (I): CB 41.638 41.638 40.807 0.831 RESID 25 (I): H 9.465 9.465 8.280 1.185 RESID 26 (V): N 126.667 126.667 124.097 2.570 RESID 26 (V): HA 4.972 4.972 4.392 0.580 RESID 26 (V): CA 61.542 61.542 61.549 -0.007 RESID 26 (V): CB 33.449 33.449 34.737 -1.288 RESID 26 (V): H 8.912 8.912 8.180 0.732 RESID 27 (M): N 127.395 127.395 126.469 0.926 RESID 27 (M): HA 4.899 4.899 4.869 0.030 RESID 27 (M): CA 54.199 54.199 54.347 -0.148 RESID 27 (M): CB 36.901 36.901 34.823 2.078 RESID 27 (M): H 9.502 9.502 8.069 1.433 RESID 28 (E): N 123.887 123.887 125.850 -1.963 RESID 28 (E): HA 4.917 4.917 4.907 0.010 RESID 28 (E): CA 54.395 54.395 55.329 -0.934 RESID 28 (E): CB 32.923 32.923 34.301 -1.378 RESID 28 (E): H 8.896 8.896 8.748 0.148 RESID 29 (L): N 122.571 122.571 122.567 0.004 RESID 29 (L): HA 4.752 4.752 4.460 0.292 RESID 29 (L): CA 51.900 51.900 53.413 -1.512 RESID 29 (L): CB 43.834 43.834 44.388 -0.554 RESID 29 (L): H 8.281 8.281 8.242 0.039 RESID 30 (F): N 124.012 124.012 124.428 -0.416 RESID 30 (F): HA 5.112 5.112 4.537 0.575 RESID 30 (F): CA 52.997 52.997 56.707 -3.710 RESID 30 (F): CB 35.052 35.052 39.995 -4.943 RESID 30 (F): H 9.124 9.124 7.823 1.301 RESID 31 (A): N 131.163 131.163 123.913 7.250 RESID 31 (A): HA 3.890 3.890 4.431 -0.541 RESID 31 (A): CA 54.679 54.679 51.597 3.082 RESID 31 (A): CB 18.692 18.692 19.313 -0.621 RESID 31 (A): H 8.549 8.549 7.750 0.799 RESID 32 (D): N 113.866 113.866 126.472 -12.606 RESID 32 (D): HA 4.270 4.270 4.665 -0.395 RESID 32 (D): CA 55.214 55.214 55.745 -0.531 RESID 32 (D): CB 39.528 39.528 41.212 -1.684 RESID 32 (D): H 8.624 8.624 8.709 -0.085 RESID 33 (T): N 114.350 114.350 112.697 1.653 RESID 33 (T): HA 4.410 4.410 4.173 0.237 RESID 33 (T): CA 64.778 64.778 64.563 0.215 RESID 33 (T): CB 70.914 70.914 68.907 2.007 RESID 33 (T): H 7.713 7.713 8.538 -0.825 RESID 34 (T): N 111.150 111.150 112.674 -1.524 RESID 34 (T): HA 4.550 4.550 4.177 0.373 RESID 34 (T): CA 57.488 57.488 65.542 -8.054 RESID 34 (T): CB 69.615 69.615 69.568 0.047 RESID 34 (T): H 8.672 8.672 8.315 0.357 RESID 35 (P): HA 4.490 4.490 5.212 -0.722 RESID 35 (P): CA 66.051 66.051 59.790 6.261 RESID 35 (P): CB 31.400 31.400 32.810 -1.410 RESID 36 (R): HA 4.048 4.048 4.313 -0.265 RESID 36 (R): CA 60.075 60.075 58.107 1.968 RESID 36 (R): CB 29.640 29.640 30.771 -1.131 RESID 37 (T): N 123.190 123.190 111.046 12.144 RESID 37 (T): HA 4.051 4.051 3.934 0.117 RESID 37 (T): CA 67.405 67.405 65.403 2.002 RESID 37 (T): CB 68.938 68.938 67.836 1.102 RESID 37 (T): H 10.152 10.152 8.301 1.851 RESID 38 (A): N 125.206 125.206 124.049 1.157 RESID 38 (A): HA 4.140 4.140 3.911 0.229 RESID 38 (A): CA 55.748 55.748 56.665 -0.917 RESID 38 (A): CB 18.579 18.579 18.501 0.078 RESID 38 (A): H 9.031 9.031 7.431 1.600 RESID 39 (E): N 117.656 117.656 120.065 -2.409 RESID 39 (E): HA 4.528 4.528 4.231 0.297 RESID 39 (E): CA 58.126 58.126 59.695 -1.569 RESID 39 (E): CB 28.429 28.429 28.989 -0.560 RESID 39 (E): H 8.031 8.031 7.910 0.121 RESID 40 (N): N 115.188 115.188 116.607 -1.419 RESID 40 (N): HA 4.006 4.006 4.325 -0.319 RESID 40 (N): CA 56.750 56.750 56.314 0.436 RESID 40 (N): CB 40.005 40.005 37.823 2.182 RESID 40 (N): H 7.122 7.122 7.786 -0.664 RESID 41 (F): N 117.401 117.401 119.859 -2.458 RESID 41 (F): HA 4.080 4.080 4.065 0.015 RESID 41 (F): CA 61.836 61.836 60.538 1.298 RESID 41 (F): CB 40.068 40.068 38.245 1.823 RESID 41 (F): H 6.997 6.997 7.359 -0.362 RESID 42 (R): N 118.815 118.815 119.358 -0.543 RESID 42 (R): HA 3.663 3.663 4.114 -0.451 RESID 42 (R): CA 60.544 60.544 59.482 1.062 RESID 42 (R): CB 30.322 30.322 30.401 -0.079 RESID 42 (R): H 8.964 8.964 7.366 1.598 RESID 43 (A): N 118.326 118.326 123.296 -4.970 RESID 43 (A): HA 4.130 4.130 3.762 0.368 RESID 43 (A): CA 54.383 54.383 55.739 -1.356 RESID 43 (A): CB 18.368 18.368 18.878 -0.510 RESID 43 (A): H 8.557 8.557 8.774 -0.217 RESID 44 (L): N 122.443 122.443 121.408 1.035 RESID 44 (L): HA 3.850 3.850 4.106 -0.256 RESID 44 (L): CA 56.788 56.788 57.829 -1.041 RESID 44 (L): CB 41.023 41.023 41.404 -0.381 RESID 44 (L): H 7.919 7.919 8.438 -0.519 RESID 45 (C): N 119.003 119.003 116.267 2.736 RESID 45 (C): HA 3.531 3.531 3.995 -0.464 RESID 45 (C): CA 63.917 63.917 61.750 2.167 RESID 45 (C): CB 27.008 27.008 25.957 1.051 RESID 45 (C): H 7.877 7.877 7.434 0.443 RESID 46 (T): N 107.776 107.776 112.058 -4.282 RESID 46 (T): HA 4.423 4.423 3.948 0.475 RESID 46 (T): CA 62.810 62.810 66.313 -3.503 RESID 46 (T): CB 69.512 69.512 68.810 0.702 RESID 46 (T): H 7.810 7.810 8.432 -0.622 RESID 47 (G): N 110.328 110.328 104.598 5.730 RESID 47 (G): CA 44.979 44.979 47.208 -2.229 RESID 47 (G): H 8.021 8.021 8.203 -0.182 RESID 48 (E): N 116.816 116.816 122.434 -5.618 RESID 48 (E): HA 4.129 4.129 3.954 0.175 RESID 48 (E): CA 58.071 58.071 56.999 1.072 RESID 48 (E): H 7.919 7.919 8.429 -0.510 RESID 49 (K): N 119.454 119.454 119.152 0.302 RESID 49 (K): HA 4.296 4.296 3.967 0.329 RESID 49 (K): CA 54.513 54.513 58.322 -3.809 RESID 49 (K): CB 30.539 30.539 32.048 -1.509 RESID 49 (K): H 9.267 9.267 7.785 1.482 RESID 50 (G): N 106.177 106.177 105.266 0.911 RESID 50 (G): CA 45.984 45.984 45.814 0.170 RESID 50 (G): H 7.395 7.395 8.190 -0.795 RESID 51 (T): N 120.885 120.885 113.911 6.974 RESID 51 (T): HA 4.137 4.137 3.892 0.245 RESID 51 (T): CA 62.895 62.895 63.036 -0.141 RESID 51 (T): H 8.619 8.619 7.668 0.951 RESID 52 (G): N 112.534 112.534 113.845 -1.311 RESID 52 (G): CA 44.276 44.276 44.619 -0.343 RESID 52 (G): H 8.441 8.441 7.739 0.702 RESID 53 (R): N 125.747 125.747 124.684 1.063 RESID 53 (R): HA 4.086 4.086 4.073 0.013 RESID 53 (R): CA 58.689 58.689 57.589 1.100 RESID 53 (R): H 10.615 10.615 8.764 1.851 RESID 54 (S): N 113.827 113.827 113.341 0.486 RESID 54 (S): HA 4.273 4.273 4.648 -0.375 RESID 54 (S): CA 59.476 59.476 57.504 1.972 RESID 54 (S): CB 64.099 64.099 63.904 0.195 RESID 54 (S): H 9.261 9.261 7.787 1.474 RESID 55 (G): N 108.891 108.891 108.389 0.502 RESID 55 (G): CA 45.106 45.106 45.783 -0.677 RESID 55 (G): H 7.867 7.867 8.340 -0.473 RESID 56 (K): N 119.787 119.787 121.108 -1.321 RESID 56 (K): CA 52.579 52.579 56.607 -4.028 RESID 56 (K): H 7.702 7.702 7.937 -0.235 RESID 57 (P): HA 4.170 4.170 4.635 -0.465 RESID 57 (P): CA 63.485 63.485 61.362 2.123 RESID 57 (P): CB 32.245 32.245 32.437 -0.192 RESID 58 (L): HA 3.663 3.663 4.233 -0.570 RESID 58 (L): CA 52.558 52.558 55.191 -2.633 RESID 58 (L): CB 39.107 39.107 42.178 -3.071 RESID 59 (H): N 122.575 122.575 125.171 -2.596 RESID 59 (H): HA 5.292 5.292 5.026 0.266 RESID 59 (H): CA 51.334 51.334 55.594 -4.260 RESID 59 (H): CB 35.571 35.571 31.680 3.891 RESID 59 (H): H 6.567 6.567 7.776 -1.209 RESID 60 (Y): N 120.655 120.655 123.114 -2.459 RESID 60 (Y): HA 4.525 4.525 4.764 -0.239 RESID 60 (Y): CA 57.055 57.055 57.285 -0.230 RESID 60 (Y): CB 38.500 38.500 41.389 -2.889 RESID 60 (Y): H 8.266 8.266 8.480 -0.214 RESID 61 (K): N 125.243 125.243 120.913 4.330 RESID 61 (K): HA 3.215 3.215 3.817 -0.602 RESID 61 (K): CA 58.914 58.914 55.403 3.511 RESID 61 (K): CB 32.175 32.175 33.298 -1.123 RESID 61 (K): H 5.785 5.785 8.881 -3.096 RESID 62 (D): N 122.680 122.680 118.427 4.253 RESID 62 (D): HA 4.164 4.164 4.627 -0.463 RESID 62 (D): CA 57.302 57.302 54.254 3.048 RESID 62 (D): CB 39.495 39.495 41.449 -1.954 RESID 62 (D): H 9.353 9.353 7.779 1.574 RESID 63 (S): N 114.639 114.639 114.212 0.427 RESID 63 (S): HA 4.709 4.709 4.285 0.424 RESID 63 (S): CA 58.581 58.581 59.439 -0.858 RESID 63 (S): CB 65.438 65.438 62.274 3.164 RESID 63 (S): H 8.066 8.066 8.478 -0.412 RESID 64 (S): N 112.740 112.740 112.871 -0.131 RESID 64 (S): HA 5.841 5.841 4.798 1.043 RESID 64 (S): CA 57.088 57.088 57.419 -0.331 RESID 64 (S): CB 67.033 67.033 66.659 0.374 RESID 64 (S): H 9.180 9.180 7.768 1.412 RESID 65 (F): N 124.057 124.057 121.234 2.823 RESID 65 (F): HA 5.331 5.331 5.060 0.271 RESID 65 (F): CA 55.961 55.961 56.519 -0.558 RESID 65 (F): CB 36.541 36.541 40.317 -3.776 RESID 65 (F): H 8.393 8.393 8.397 -0.004 RESID 66 (H): N 119.715 119.715 122.446 -2.731 RESID 66 (H): HA 4.673 4.673 4.478 0.195 RESID 66 (H): CA 57.298 57.298 56.014 1.284 RESID 66 (H): CB 31.650 31.650 30.046 1.604 RESID 66 (H): H 7.568 7.568 8.966 -1.398 RESID 67 (R): N 122.563 122.563 125.120 -2.557 RESID 67 (R): HA 5.053 5.053 4.050 1.003 RESID 67 (R): CA 54.809 54.809 58.882 -4.073 RESID 67 (R): CB 33.617 33.617 31.520 2.097 RESID 67 (R): H 6.920 6.920 8.455 -1.535 RESID 68 (V): N 127.173 127.173 113.046 14.127 RESID 68 (V): HA 4.456 4.456 4.254 0.202 RESID 68 (V): CA 62.063 62.063 61.366 0.697 RESID 68 (V): CB 35.492 35.492 34.235 1.257 RESID 68 (V): H 9.270 9.270 7.501 1.769 RESID 69 (I): N 127.524 127.524 117.998 9.526 RESID 69 (I): HA 5.150 5.150 4.640 0.510 RESID 69 (I): CA 57.698 57.698 59.998 -2.300 RESID 69 (I): CB 40.369 40.369 40.330 0.039 RESID 69 (I): H 8.759 8.759 8.531 0.228 RESID 70 (P): HA 4.325 4.325 5.006 -0.681 RESID 70 (P): CA 63.240 63.240 60.092 3.148 RESID 70 (P): CB 32.028 32.028 35.693 -3.665 RESID 71 (G): CA 45.166 45.166 44.377 0.789 RESID 72 (F): N 119.119 119.119 123.474 -4.355 RESID 72 (F): HA 5.124 5.124 4.104 1.020 RESID 72 (F): CA 56.747 56.747 58.336 -1.589 RESID 72 (F): H 8.122 8.122 8.358 -0.236 RESID 73 (M): N 111.346 111.346 118.533 -7.187 RESID 73 (M): HA 5.215 5.215 4.808 0.407 RESID 73 (M): CA 54.949 54.949 55.714 -0.765 RESID 73 (M): CB 34.572 34.572 34.944 -0.373 RESID 73 (M): H 8.034 8.034 7.342 0.692 RESID 74 (C): N 115.076 115.076 111.446 3.630 RESID 74 (C): HA 4.834 4.834 5.064 -0.230 RESID 74 (C): CA 57.075 57.075 58.712 -1.637 RESID 74 (C): CB 30.417 30.417 31.247 -0.830 RESID 74 (C): H 8.451 8.451 7.774 0.677 RESID 75 (Q): N 125.950 125.950 118.482 7.468 RESID 75 (Q): HA 5.154 5.154 5.131 0.023 RESID 75 (Q): CA 54.166 54.166 53.403 0.763 RESID 75 (Q): CB 30.580 30.580 32.925 -2.345 RESID 75 (Q): H 9.347 9.347 8.610 0.737 RESID 76 (G): N 109.779 109.779 109.264 0.515 RESID 76 (G): CA 44.815 44.815 43.604 1.211 RESID 76 (G): H 7.139 7.139 8.148 -1.009 RESID 77 (G): N 105.815 105.815 106.920 -1.105 RESID 77 (G): CA 46.916 46.916 43.596 3.320 RESID 77 (G): H 9.445 9.445 7.717 1.728 RESID 78 (D): N 123.976 123.976 118.385 5.591 RESID 78 (D): HA 4.418 4.418 4.286 0.132 RESID 78 (D): CA 51.877 51.877 54.517 -2.640 RESID 78 (D): H 10.073 10.073 8.543 1.530 RESID 79 (F): N 116.515 116.515 120.164 -3.649 RESID 79 (F): HA 4.982 4.982 4.226 0.756 RESID 79 (F): CA 56.110 56.110 60.159 -4.049 RESID 79 (F): CB 39.314 39.314 38.828 0.486 RESID 79 (F): H 6.746 6.746 8.374 -1.628 RESID 80 (T): N 110.199 110.199 112.749 -2.550 RESID 80 (T): HA 4.682 4.682 3.937 0.745 RESID 80 (T): CA 62.309 62.309 64.852 -2.542 RESID 80 (T): CB 68.403 68.403 68.711 -0.308 RESID 80 (T): H 7.609 7.609 8.323 -0.714 RESID 81 (A): N 126.287 126.287 118.653 7.634 RESID 81 (A): HA 4.510 4.510 3.957 0.553 RESID 81 (A): CA 52.280 52.280 53.971 -1.691 RESID 81 (A): CB 20.818 20.818 19.984 0.834 RESID 81 (A): H 8.807 8.807 7.926 0.881 RESID 82 (G): N 104.706 104.706 107.271 -2.565 RESID 82 (G): CA 46.484 46.484 45.343 1.141 RESID 82 (G): H 7.315 7.315 7.325 -0.010 RESID 83 (N): N 112.987 112.987 117.876 -4.889 RESID 83 (N): HA 4.631 4.631 4.114 0.517 RESID 83 (N): CA 51.894 51.894 53.676 -1.782 RESID 83 (N): H 7.339 7.339 8.614 -1.275 RESID 84 (G): N 110.814 110.814 107.416 3.398 RESID 84 (G): CA 45.120 45.120 44.580 0.540 RESID 84 (G): H 9.683 9.683 7.876 1.807 RESID 85 (T): N 112.311 112.311 114.035 -1.724 RESID 85 (T): HA 4.428 4.428 3.941 0.487 RESID 85 (T): CA 62.541 62.541 62.504 0.037 RESID 85 (T): H 7.957 7.957 8.154 -0.197 RESID 86 (G): N 113.502 113.502 111.472 2.030 RESID 86 (G): CA 45.267 45.267 45.939 -0.672 RESID 86 (G): H 8.749 8.749 8.178 0.571 RESID 87 (G): N 109.717 109.717 109.945 -0.228 RESID 87 (G): CA 43.341 43.341 43.886 -0.545 RESID 87 (G): H 8.495 8.495 7.644 0.851 RESID 88 (E): N 118.617 118.617 119.585 -0.968 RESID 88 (E): HA 4.471 4.471 4.076 0.395 RESID 88 (E): CA 56.495 56.495 56.111 0.384 RESID 88 (E): H 6.963 6.963 8.561 -1.598 RESID 89 (S): N 116.042 116.042 114.208 1.834 RESID 89 (S): HA 5.055 5.055 4.524 0.531 RESID 89 (S): CA 57.181 57.181 57.653 -0.472 RESID 89 (S): CB 68.648 68.648 64.674 3.974 RESID 89 (S): H 8.136 8.136 8.323 -0.187 RESID 90 (I): N 112.122 112.122 123.250 -11.128 RESID 90 (I): HA 3.947 3.947 4.353 -0.406 RESID 90 (I): CA 63.782 63.782 60.511 3.272 RESID 90 (I): CB 37.210 37.210 39.895 -2.685 RESID 90 (I): H 8.592 8.592 8.390 0.202 RESID 91 (Y): N 120.066 120.066 120.170 -0.104 RESID 91 (Y): HA 4.663 4.663 4.196 0.467 RESID 91 (Y): CA 56.435 56.435 60.878 -4.443 RESID 91 (Y): CB 38.638 38.638 38.627 0.011 RESID 91 (Y): H 7.864 7.864 8.513 -0.649 RESID 92 (G): N 107.306 107.306 109.406 -2.100 RESID 92 (G): CA 44.446 44.446 45.557 -1.111 RESID 92 (G): H 7.268 7.268 7.947 -0.679 RESID 93 (A): N 124.504 124.504 119.788 4.716 RESID 93 (A): HA 4.243 4.243 4.047 0.196 RESID 93 (A): CA 54.687 54.687 52.080 2.607 RESID 93 (A): H 8.544 8.544 8.086 0.458 RESID 94 (K): N 113.707 113.707 118.942 -5.235 RESID 94 (K): HA 5.350 5.350 4.663 0.687 RESID 94 (K): CA 54.787 54.787 55.808 -1.021 RESID 94 (K): CB 35.549 35.549 34.699 0.850 RESID 94 (K): H 7.951 7.951 7.906 0.045 RESID 95 (F): N 116.805 116.805 120.172 -3.367 RESID 95 (F): HA 5.069 5.069 4.733 0.336 RESID 95 (F): CA 55.568 55.568 57.562 -1.994 RESID 95 (F): CB 42.117 42.117 39.765 2.352 RESID 95 (F): H 9.117 9.117 8.386 0.731 RESID 96 (A): N 122.182 122.182 122.406 -0.224 RESID 96 (A): HA 3.810 3.810 4.600 -0.790 RESID 96 (A): CA 52.337 52.337 49.696 2.642 RESID 96 (A): CB 19.438 19.438 20.380 -0.942 RESID 96 (A): H 8.426 8.426 7.939 0.487 RESID 97 (D): N 119.569 119.569 120.743 -1.174 RESID 97 (D): HA 4.243 4.243 4.508 -0.265 RESID 97 (D): CA 54.666 54.666 53.843 0.823 RESID 97 (D): CB 41.020 41.020 41.254 -0.234 RESID 97 (D): H 8.863 8.863 8.602 0.261 RESID 98 (E): N 131.204 131.204 122.745 8.459 RESID 98 (E): HA 3.821 3.821 4.258 -0.437 RESID 98 (E): CA 60.439 60.439 56.986 3.453 RESID 98 (E): CB 31.955 31.955 29.927 2.027 RESID 98 (E): H 9.329 9.329 8.647 0.682 RESID 99 (N): N 106.625 106.625 122.289 -15.664 RESID 99 (N): HA 4.153 4.153 4.525 -0.372 RESID 99 (N): CA 52.911 52.911 55.302 -2.391 RESID 99 (N): CB 39.458 39.458 39.048 0.409 RESID 99 (N): H 7.025 7.025 8.813 -1.788 RESID 100 (F): N 113.258 113.258 115.806 -2.548 RESID 100 (F): HA 5.970 5.970 4.564 1.406 RESID 100 (F): CA 55.865 55.865 57.407 -1.542 RESID 100 (F): CB 38.809 38.809 41.188 -2.378 RESID 100 (F): H 8.390 8.390 7.954 0.436 RESID 101 (I): N 120.720 120.720 120.269 0.451 RESID 101 (I): HA 3.570 3.570 4.404 -0.834 RESID 101 (I): CA 65.420 65.420 60.766 4.654 RESID 101 (I): CB 38.582 38.582 38.622 -0.040 RESID 101 (I): H 8.165 8.165 8.497 -0.332 RESID 102 (K): N 116.404 116.404 119.962 -3.558 RESID 102 (K): HA 4.400 4.400 4.027 0.373 RESID 102 (K): CA 54.831 54.831 57.697 -2.866 RESID 102 (K): CB 32.079 32.079 32.185 -0.106 RESID 102 (K): H 8.371 8.371 7.702 0.669 RESID 103 (K): N 119.481 119.481 119.049 0.432 RESID 103 (K): HA 4.636 4.636 4.234 0.402 RESID 103 (K): CA 54.353 54.353 56.381 -2.028 RESID 103 (K): CB 34.482 34.482 32.920 1.562 RESID 103 (K): H 8.164 8.164 7.819 0.345 RESID 104 (H): N 122.337 122.337 121.665 0.672 RESID 104 (H): HA 4.380 4.380 4.719 -0.339 RESID 104 (H): CA 56.919 56.919 54.678 2.240 RESID 104 (H): CB 25.959 25.959 33.246 -7.287 RESID 104 (H): H 10.659 10.659 8.436 2.223 RESID 105 (T): N 110.537 110.537 118.922 -8.385 RESID 105 (T): HA 4.011 4.011 4.412 -0.401 RESID 105 (T): CA 63.274 63.274 62.653 0.621 RESID 105 (T): CB 69.557 69.557 69.236 0.321 RESID 105 (T): H 7.365 7.365 8.605 -1.240 RESID 106 (G): N 107.453 107.453 111.838 -4.385 RESID 106 (G): CA 45.888 45.888 44.246 1.642 RESID 106 (G): H 7.458 7.458 7.760 -0.302 RESID 107 (P): HA 3.800 3.800 4.655 -0.855 RESID 107 (P): CA 62.597 62.597 61.567 1.030 RESID 108 (G): CA 45.233 45.233 44.314 0.919 RESID 109 (I): N 122.328 122.328 120.902 1.426 RESID 109 (I): HA 3.999 3.999 3.775 0.224 RESID 109 (I): CA 59.490 59.490 61.632 -2.142 RESID 109 (I): H 6.757 6.757 8.693 -1.936 RESID 110 (L): N 128.166 128.166 120.334 7.832 RESID 110 (L): HA 4.962 4.962 4.518 0.444 RESID 110 (L): CA 53.455 53.455 52.159 1.296 RESID 110 (L): CB 42.714 42.714 43.066 -0.352 RESID 110 (L): H 7.724 7.724 7.429 0.295 RESID 111 (S): N 117.962 117.962 120.930 -2.968 RESID 111 (S): HA 5.363 5.363 4.551 0.812 RESID 111 (S): CA 54.986 54.986 57.043 -2.057 RESID 111 (S): CB 65.356 65.356 62.373 2.983 RESID 111 (S): H 8.367 8.367 7.823 0.544 RESID 112 (M): N 123.445 123.445 121.382 2.063 RESID 112 (M): HA 5.275 5.275 5.217 0.058 RESID 112 (M): CA 54.014 54.014 53.984 0.030 RESID 112 (M): CB 31.138 31.138 34.775 -3.637 RESID 112 (M): H 8.653 8.653 7.791 0.862 RESID 113 (A): N 126.755 126.755 128.338 -1.583 RESID 113 (A): HA 4.220 4.220 4.884 -0.664 RESID 113 (A): CA 51.581 51.581 52.253 -0.672 RESID 113 (A): CB 19.443 19.443 20.558 -1.115 RESID 113 (A): H 8.000 8.000 8.188 -0.188 RESID 114 (N): N 114.010 114.010 122.010 -8.000 RESID 114 (N): HA 4.580 4.580 5.090 -0.510 RESID 114 (N): CA 54.074 54.074 53.499 0.575 RESID 114 (N): CB 40.572 40.572 39.644 0.928 RESID 114 (N): H 8.213 8.213 9.236 -1.023 RESID 115 (A): N 123.530 123.530 124.265 -0.735 RESID 115 (A): HA 4.825 4.825 4.403 0.422 RESID 115 (A): CA 50.485 50.485 51.379 -0.894 RESID 115 (A): CB 19.271 19.271 22.487 -3.216 RESID 115 (A): H 8.798 8.798 8.076 0.722 RESID 116 (G): N 109.069 109.069 109.828 -0.759 RESID 116 (G): CA 43.576 43.576 44.905 -1.329 RESID 116 (G): H 8.029 8.029 8.664 -0.635 RESID 117 (P): HA 4.328 4.328 4.765 -0.437 RESID 117 (P): CA 63.971 63.971 61.669 2.303 RESID 118 (N): HA 4.022 4.022 4.832 -0.810 RESID 118 (N): CA 54.392 54.392 52.893 1.499 RESID 118 (N): CB 36.962 36.962 39.433 -2.471 RESID 119 (T): N 110.228 110.228 110.590 -0.362 RESID 119 (T): HA 4.453 4.453 3.965 0.488 RESID 119 (T): CA 60.187 60.187 63.576 -3.389 RESID 119 (T): CB 68.919 68.919 67.795 1.124 RESID 119 (T): H 10.198 10.198 8.635 1.563 RESID 120 (N): N 120.325 120.325 118.150 2.175 RESID 120 (N): HA 4.189 4.189 4.703 -0.514 RESID 120 (N): CA 55.899 55.899 52.065 3.834 RESID 120 (N): CB 39.417 39.417 41.723 -2.306 RESID 120 (N): H 7.286 7.286 7.801 -0.515 RESID 121 (G): N 111.023 111.023 113.864 -2.841 RESID 121 (G): CA 45.676 45.676 44.755 0.921 RESID 121 (G): H 9.108 9.108 8.317 0.791 RESID 122 (S): N 117.480 117.480 116.402 1.078 RESID 122 (S): HA 4.731 4.731 4.727 0.004 RESID 122 (S): CA 57.725 57.725 57.554 0.171 RESID 122 (S): H 8.781 8.781 8.051 0.730 RESID 123 (Q): N 124.321 124.321 123.578 0.743 RESID 123 (Q): HA 5.264 5.264 3.984 1.280 RESID 123 (Q): CA 57.497 57.497 58.826 -1.329 RESID 123 (Q): CB 32.458 32.458 28.998 3.460 RESID 123 (Q): H 8.355 8.355 8.685 -0.330 RESID 124 (F): N 117.848 117.848 119.025 -1.177 RESID 124 (F): HA 5.691 5.691 4.671 1.020 RESID 124 (F): CA 55.477 55.477 58.571 -3.094 RESID 124 (F): CB 43.363 43.363 40.200 3.163 RESID 124 (F): H 7.912 7.912 8.285 -0.373 RESID 125 (F): N 116.631 116.631 117.419 -0.788 RESID 125 (F): HA 5.623 5.623 5.808 -0.185 RESID 125 (F): CA 54.168 54.168 55.294 -1.126 RESID 125 (F): CB 42.562 42.562 42.718 -0.156 RESID 125 (F): H 9.834 9.834 7.955 1.879 RESID 126 (I): N 118.431 118.431 115.642 2.789 RESID 126 (I): HA 4.790 4.790 5.066 -0.276 RESID 126 (I): CA 60.449 60.449 58.782 1.667 RESID 126 (I): CB 39.959 39.959 41.587 -1.628 RESID 126 (I): H 8.970 8.970 8.094 0.876 RESID 127 (C): N 125.611 125.611 117.557 8.054 RESID 127 (C): HA 4.680 4.680 5.100 -0.420 RESID 127 (C): CA 60.653 60.653 57.506 3.147 RESID 127 (C): CB 28.853 28.853 31.602 -2.749 RESID 127 (C): H 9.444 9.444 8.345 1.099 RESID 128 (T): N 115.119 115.119 121.581 -6.462 RESID 128 (T): HA 4.321 4.321 4.919 -0.598 RESID 128 (T): CA 60.918 60.918 60.299 0.619 RESID 128 (T): CB 66.905 66.905 72.039 -5.134 RESID 128 (T): H 8.977 8.977 9.119 -0.142 RESID 129 (A): N 123.047 123.047 129.129 -6.082 RESID 129 (A): HA 4.370 4.370 4.454 -0.084 RESID 129 (A): CA 50.621 50.621 51.248 -0.627 RESID 129 (A): CB 22.683 22.683 18.493 4.190 RESID 129 (A): H 7.635 7.635 8.751 -1.116 RESID 130 (K): N 120.192 120.192 121.096 -0.904 RESID 130 (K): HA 3.790 3.790 4.493 -0.703 RESID 130 (K): CA 58.081 58.081 55.854 2.227 RESID 130 (K): CB 32.873 32.873 34.787 -1.914 RESID 130 (K): H 8.688 8.688 7.425 1.263 RESID 131 (T): N 118.966 118.966 114.948 4.018 RESID 131 (T): HA 3.679 3.679 4.313 -0.634 RESID 131 (T): CA 57.133 57.133 62.526 -5.393 RESID 131 (T): CB 68.850 68.850 68.973 -0.123 RESID 131 (T): H 7.301 7.301 8.433 -1.132 RESID 132 (E): N 124.987 124.987 120.140 4.847 RESID 132 (E): HA 4.117 4.117 3.228 0.889 RESID 132 (E): CA 59.307 59.307 54.026 5.281 RESID 132 (E): CB 29.049 29.049 30.307 -1.258 RESID 132 (E): H 9.183 9.183 7.888 1.295 RESID 133 (W): N 117.798 117.798 126.065 -8.267 RESID 133 (W): HA 3.398 3.398 4.171 -0.773 RESID 133 (W): CA 58.902 58.902 59.983 -1.081 RESID 133 (W): CB 27.073 27.073 29.288 -2.215 RESID 133 (W): H 7.267 7.267 7.640 -0.373 RESID 134 (L): N 119.789 119.789 115.665 4.124 RESID 134 (L): HA 4.218 4.218 4.083 0.135 RESID 134 (L): CA 54.794 54.794 56.110 -1.316 RESID 134 (L): CB 39.144 39.144 41.151 -2.007 RESID 134 (L): H 6.994 6.994 7.166 -0.172 RESID 135 (D): N 122.293 122.293 118.611 3.682 RESID 135 (D): HA 5.135 5.135 4.394 0.741 RESID 135 (D): CA 55.914 55.914 54.720 1.194 RESID 135 (D): CB 39.594 39.594 40.439 -0.845 RESID 135 (D): H 7.630 7.630 6.781 0.849 RESID 136 (G): N 110.616 110.616 105.950 4.666 RESID 136 (G): CA 45.061 45.061 46.410 -1.349 RESID 136 (G): H 9.316 9.316 7.250 2.066 RESID 137 (K): N 114.952 114.952 123.627 -8.675 RESID 137 (K): HA 4.138 4.138 4.339 -0.201 RESID 137 (K): CA 56.083 56.083 56.904 -0.821 RESID 137 (K): H 7.650 7.650 8.034 -0.384 RESID 138 (H): N 119.090 119.090 121.785 -2.695 RESID 138 (H): CA 54.594 54.594 58.124 -3.530 RESID 138 (H): CB 31.953 31.953 29.769 2.184 RESID 138 (H): H 7.610 7.610 8.604 -0.994 RESID 139 (V): N 125.400 125.400 117.139 8.261 RESID 139 (V): HA 3.290 3.290 4.156 -0.866 RESID 139 (V): CA 63.945 63.945 63.939 0.006 RESID 139 (V): CB 31.620 31.620 32.456 -0.836 RESID 139 (V): H 8.520 8.520 8.119 0.401 RESID 140 (V): N 133.172 133.172 120.887 12.285 RESID 140 (V): HA 4.270 4.270 4.396 -0.126 RESID 140 (V): CA 63.007 63.007 61.570 1.437 RESID 140 (V): CB 31.519 31.519 34.567 -3.048 RESID 140 (V): H 9.754 9.754 8.973 0.781 RESID 141 (F): N 120.233 120.233 124.169 -3.936 RESID 141 (F): HA 5.381 5.381 4.880 0.501 RESID 141 (F): CA 55.965 55.965 57.649 -1.684 RESID 141 (F): CB 42.386 42.386 39.137 3.249 RESID 141 (F): H 7.995 7.995 8.677 -0.682 RESID 142 (G): N 111.971 111.971 109.648 2.323 RESID 142 (G): CA 46.112 46.112 43.699 2.413 RESID 142 (G): H 7.080 7.080 7.711 -0.631 RESID 143 (Q): N 113.946 113.946 116.296 -2.350 RESID 143 (Q): HA 5.004 5.004 4.742 0.262 RESID 143 (Q): CA 53.756 53.756 55.932 -2.176 RESID 143 (Q): H 8.279 8.279 6.835 1.444 RESID 144 (V): N 124.876 124.876 116.271 8.605 RESID 144 (V): HA 3.939 3.939 4.333 -0.394 RESID 144 (V): CA 64.212 64.212 60.974 3.238 RESID 144 (V): CB 32.481 32.481 35.727 -3.246 RESID 144 (V): H 9.252 9.252 7.825 1.427 RESID 145 (V): N 121.603 121.603 121.060 0.543 RESID 145 (V): HA 4.604 4.604 4.069 0.535 RESID 145 (V): CA 61.560 61.560 62.376 -0.816 RESID 145 (V): CB 33.130 33.130 32.382 0.748 RESID 145 (V): H 9.148 9.148 8.165 0.983 RESID 146 (E): N 120.880 120.880 124.321 -3.441 RESID 146 (E): HA 4.686 4.686 4.522 0.164 RESID 146 (E): CA 56.387 56.387 56.346 0.041 RESID 146 (E): CB 33.504 33.504 30.616 2.888 RESID 146 (E): H 7.928 7.928 8.482 -0.554 RESID 147 (G): N 109.744 109.744 107.647 2.097 RESID 147 (G): CA 46.371 46.371 44.353 2.018 RESID 147 (G): H 8.838 8.838 7.611 1.227 RESID 148 (M): N 121.862 121.862 119.015 2.847 RESID 148 (M): HA 4.578 4.578 4.197 0.381 RESID 148 (M): CA 56.565 56.565 56.341 0.224 RESID 148 (M): H 8.979 8.979 8.825 0.154 RESID 149 (D): N 117.301 117.301 120.791 -3.490 RESID 149 (D): HA 4.316 4.316 4.257 0.059 RESID 149 (D): CA 57.010 57.010 57.660 -0.650 RESID 149 (D): CB 39.035 39.035 40.194 -1.159 RESID 149 (D): H 9.210 9.210 8.182 1.028 RESID 150 (V): N 125.069 125.069 118.592 6.477 RESID 150 (V): HA 3.684 3.684 3.916 -0.232 RESID 150 (V): CA 65.514 65.514 65.335 0.179 RESID 150 (V): CB 31.120 31.120 30.963 0.157 RESID 150 (V): H 7.607 7.607 8.181 -0.574 RESID 151 (V): N 119.588 119.588 120.266 -0.678 RESID 151 (V): HA 3.411 3.411 3.994 -0.583 RESID 151 (V): CA 67.164 67.164 64.079 3.085 RESID 151 (V): CB 30.889 30.889 32.122 -1.233 RESID 151 (V): H 7.363 7.363 7.276 0.087 RESID 152 (K): N 117.662 117.662 121.530 -3.868 RESID 152 (K): HA 4.198 4.198 3.722 0.476 RESID 152 (K): CA 58.629 58.629 60.397 -1.768 RESID 152 (K): CB 31.089 31.089 32.289 -1.200 RESID 152 (K): H 8.279 8.279 8.543 -0.264 RESID 153 (A): N 123.315 123.315 120.660 2.655 RESID 153 (A): HA 4.130 4.130 3.999 0.131 RESID 153 (A): CA 55.346 55.346 55.260 0.086 RESID 153 (A): CB 17.569 17.569 18.572 -1.003 RESID 153 (A): H 7.664 7.664 7.401 0.263 RESID 154 (I): N 120.371 120.371 120.340 0.031 RESID 154 (I): HA 3.521 3.521 4.008 -0.487 RESID 154 (I): CA 65.190 65.190 64.053 1.137 RESID 154 (I): CB 37.982 37.982 36.992 0.990 RESID 154 (I): H 7.989 7.989 7.366 0.623 RESID 155 (E): N 119.367 119.367 114.955 4.412 RESID 155 (E): HA 3.584 3.584 3.913 -0.329 RESID 155 (E): CA 59.625 59.625 59.129 0.496 RESID 155 (E): CB 30.922 30.922 29.245 1.677 RESID 155 (E): H 8.423 8.423 7.707 0.716 RESID 156 (K): N 114.011 114.011 117.931 -3.920 RESID 156 (K): HA 4.105 4.105 4.369 -0.264 RESID 156 (K): CA 58.383 58.383 56.357 2.026 RESID 156 (K): CB 32.791 32.791 33.702 -0.911 RESID 156 (K): H 7.310 7.310 7.686 -0.376 RESID 157 (V): N 109.681 109.681 119.503 -9.822 RESID 157 (V): HA 4.841 4.841 3.906 0.935 RESID 157 (V): CA 60.325 60.325 65.072 -4.747 RESID 157 (V): CB 31.720 31.720 32.077 -0.357 RESID 157 (V): H 7.770 7.770 8.128 -0.358 RESID 158 (G): N 107.458 107.458 101.059 6.399 RESID 158 (G): CA 44.331 44.331 45.360 -1.029 RESID 158 (G): H 7.670 7.670 7.353 0.317 RESID 159 (S): N 109.688 109.688 114.956 -5.268 RESID 159 (S): HA 4.825 4.825 4.236 0.589 RESID 159 (S): CA 57.999 57.999 58.620 -0.621 RESID 159 (S): H 8.157 8.157 7.815 0.342 RESID 160 (S): N 117.254 117.254 115.330 1.924 RESID 160 (S): HA 4.307 4.307 4.669 -0.362 RESID 160 (S): CA 62.054 62.054 56.397 5.657 RESID 160 (S): CB 62.590 62.590 65.149 -2.559 RESID 160 (S): H 9.236 9.236 7.988 1.248 RESID 161 (S): N 112.921 112.921 118.420 -5.499 RESID 161 (S): HA 4.460 4.460 4.285 0.175 RESID 161 (S): CA 59.109 59.109 60.651 -1.542 RESID 161 (S): CB 64.508 64.508 63.180 1.328 RESID 161 (S): H 7.984 7.984 8.908 -0.923 RESID 162 (G): N 113.398 113.398 108.435 4.963 RESID 162 (G): CA 44.653 44.653 46.502 -1.849 RESID 162 (G): H 8.134 8.134 7.717 0.417 RESID 163 (R): N 119.560 119.560 120.636 -1.076 RESID 163 (R): HA 4.400 4.400 4.116 0.284 RESID 163 (R): CA 56.842 56.842 55.888 0.954 RESID 163 (R): H 7.347 7.347 8.066 -0.719 RESID 164 (T): N 115.715 115.715 114.112 1.603 RESID 164 (T): HA 5.132 5.132 4.702 0.430 RESID 164 (T): CA 59.491 59.491 61.114 -1.623 RESID 164 (T): CB 70.652 70.652 70.592 0.060 RESID 164 (T): H 8.752 8.752 7.823 0.929 RESID 165 (A): N 125.138 125.138 121.601 3.537 RESID 165 (A): HA 4.240 4.240 4.853 -0.613 RESID 165 (A): CA 53.464 53.464 50.031 3.433 RESID 165 (A): CB 19.776 19.776 22.365 -2.589 RESID 165 (A): H 9.426 9.426 7.929 1.497 RESID 166 (K): N 112.607 112.607 122.403 -9.796 RESID 166 (K): HA 4.504 4.504 4.192 0.312 RESID 166 (K): CA 53.398 53.398 58.455 -5.057 RESID 166 (K): CB 38.560 38.560 32.696 5.864 RESID 166 (K): H 7.267 7.267 8.497 -1.230 RESID 167 (K): N 120.513 120.513 118.332 2.181 RESID 167 (K): HA 4.061 4.061 4.457 -0.396 RESID 167 (K): CA 57.855 57.855 55.250 2.605 RESID 167 (K): CB 32.998 32.998 34.135 -1.137 RESID 167 (K): H 8.713 8.713 7.800 0.913 RESID 168 (V): N 132.743 132.743 120.067 12.676 RESID 168 (V): HA 4.884 4.884 4.122 0.762 RESID 168 (V): CA 62.093 62.093 61.743 0.350 RESID 168 (V): CB 33.166 33.166 33.145 0.021 RESID 168 (V): H 9.300 9.300 8.328 0.972 RESID 169 (V): N 127.043 127.043 117.811 9.232 RESID 169 (V): HA 4.527 4.527 5.077 -0.550 RESID 169 (V): CA 61.389 61.389 60.310 1.079 RESID 169 (V): CB 36.611 36.611 33.411 3.200 RESID 169 (V): H 8.498 8.498 8.502 -0.004 RESID 170 (V): N 127.030 127.030 124.200 2.830 RESID 170 (V): HA 4.150 4.150 4.963 -0.813 RESID 170 (V): CA 61.342 61.342 60.407 0.935 RESID 170 (V): CB 29.876 29.876 36.642 -6.766 RESID 170 (V): H 8.654 8.654 8.042 0.612 RESID 171 (E): N 131.339 131.339 124.232 7.107 RESID 171 (E): HA 4.130 4.130 4.857 -0.727 RESID 171 (E): CA 57.890 57.890 55.885 2.005 RESID 171 (E): CB 29.594 29.594 29.754 -0.160 RESID 171 (E): H 8.799 8.799 8.449 0.350 RESID 172 (D): N 112.112 112.112 127.535 -15.423 RESID 172 (D): HA 4.869 4.869 4.370 0.499 RESID 172 (D): CA 52.927 52.927 56.409 -3.482 RESID 172 (D): CB 43.913 43.913 41.210 2.703 RESID 172 (D): H 8.134 8.134 8.830 -0.696 RESID 173 (C): N 115.570 115.570 113.145 2.425 RESID 173 (C): HA 4.709 4.709 4.511 0.198 RESID 173 (C): CA 55.263 55.263 58.039 -2.776 RESID 173 (C): CB 31.551 31.551 28.745 2.806 RESID 173 (C): H 8.819 8.819 7.459 1.360 RESID 174 (G): N 103.485 103.485 109.755 -6.270 RESID 174 (G): CA 45.524 45.524 43.166 2.358 RESID 174 (G): H 6.757 6.757 8.567 -1.810 RESID 175 (Q): N 121.005 121.005 123.110 -2.105 RESID 175 (Q): HA 5.044 5.044 4.414 0.630 RESID 175 (Q): CA 54.865 54.865 54.960 -0.095 RESID 175 (Q): H 9.149 9.149 7.084 2.065 RESID 176 (L): N 127.098 127.098 121.602 5.496 RESID 176 (L): HA 4.579 4.579 4.375 0.204 RESID 176 (L): CA 55.403 55.403 53.266 2.137 RESID 176 (L): CB 43.872 43.872 43.768 0.104 RESID 176 (L): H 9.093 9.093 8.124 0.969 RESID 177 (S): N 120.707 120.707 123.496 -2.789 RESID 177 (S): HA 4.270 4.270 4.560 -0.290 RESID 177 (S): CA 60.298 60.298 59.702 0.596 RESID 177 (S): CB 64.203 64.203 63.321 0.882 RESID 177 (S): H 8.238 8.238 8.826 -0.588 N HA C CA CB H RESID 3 (T): 1.660 ----- ----- -0.055 -0.147 -0.392 RESID 7 (P): ----- -0.094 ----- 1.633 1.042 ----- RESID 8 (N): ----- ----- ----- -1.019 -0.961 ----- RESID 9 (P): ----- 0.358 ----- 0.524 1.718 ----- RESID 10 (R): ----- 1.298 ----- -1.500 2.551 ----- RESID 11 (V): -5.944 1.014 ----- -3.199 0.369 0.944 RESID 12 (F): -8.897 1.212 ----- -0.735 0.679 0.688 RESID 13 (F): -7.119 -0.127 ----- -1.902 1.848 1.425 RESID 14 (D): 5.837 0.546 ----- 2.022 -2.566 0.364 RESID 15 (M): -3.923 0.805 ----- -2.644 -2.383 0.411 RESID 16 (S): -3.291 0.111 ----- -1.104 -0.945 1.748 RESID 17 (V): 0.621 -0.066 ----- 0.705 0.127 0.188 RESID 18 (G): 9.665 ----- ----- 5.725 ----- 0.909 RESID 19 (G): -10.644 ----- ----- -1.509 ----- 0.296 RESID 20 (Q): 2.770 ----- ----- -3.455 ----- -0.798 RESID 21 (P): ----- -0.510 ----- 4.100 -0.118 ----- RESID 22 (A): ----- 0.538 ----- -1.327 1.615 ----- RESID 23 (G): -7.877 ----- ----- -1.224 ----- -0.943 RESID 24 (R): 1.475 1.221 ----- -1.775 ----- 0.522 RESID 25 (I): 5.708 -0.057 ----- 0.283 0.831 1.185 RESID 26 (V): 2.570 0.580 ----- -0.007 -1.288 0.732 RESID 27 (M): 0.926 0.030 ----- -0.148 2.078 1.433 RESID 28 (E): -1.963 0.010 ----- -0.934 -1.378 0.148 RESID 29 (L): 0.004 0.292 ----- -1.512 -0.554 0.039 RESID 30 (F): -0.416 0.575 ----- -3.710 -4.943 1.301 RESID 31 (A): 7.250 -0.541 ----- 3.082 -0.621 0.799 RESID 32 (D): -12.606 -0.395 ----- -0.531 -1.684 -0.085 RESID 33 (T): 1.653 0.237 ----- 0.215 2.007 -0.825 RESID 34 (T): -1.524 0.373 ----- -8.054 0.047 0.357 RESID 35 (P): ----- -0.722 ----- 6.261 -1.410 ----- RESID 36 (R): ----- -0.265 ----- 1.968 -1.131 ----- RESID 37 (T): 12.144 0.117 ----- 2.002 1.102 1.851 RESID 38 (A): 1.157 0.229 ----- -0.917 0.078 1.600 RESID 39 (E): -2.409 0.297 ----- -1.569 -0.560 0.121 RESID 40 (N): -1.419 -0.319 ----- 0.436 2.182 -0.664 RESID 41 (F): -2.458 0.015 ----- 1.298 1.823 -0.362 RESID 42 (R): -0.543 -0.451 ----- 1.062 -0.079 1.598 RESID 43 (A): -4.970 0.368 ----- -1.356 -0.510 -0.217 RESID 44 (L): 1.035 -0.256 ----- -1.041 -0.381 -0.519 RESID 45 (C): 2.736 -0.464 ----- 2.167 1.051 0.443 RESID 46 (T): -4.282 0.475 ----- -3.503 0.702 -0.622 RESID 47 (G): 5.730 ----- ----- -2.229 ----- -0.182 RESID 48 (E): -5.618 0.175 ----- 1.072 ----- -0.510 RESID 49 (K): 0.302 0.329 ----- -3.809 -1.509 1.482 RESID 50 (G): 0.911 ----- ----- 0.170 ----- -0.795 RESID 51 (T): 6.974 0.245 ----- -0.141 ----- 0.951 RESID 52 (G): -1.311 ----- ----- -0.343 ----- 0.702 RESID 53 (R): 1.063 0.013 ----- 1.100 ----- 1.851 RESID 54 (S): 0.486 -0.375 ----- 1.972 0.195 1.474 RESID 55 (G): 0.502 ----- ----- -0.677 ----- -0.473 RESID 56 (K): -1.321 ----- ----- -4.028 ----- -0.235 RESID 57 (P): ----- -0.465 ----- 2.123 -0.192 ----- RESID 58 (L): ----- -0.570 ----- -2.633 -3.071 ----- RESID 59 (H): -2.596 0.266 ----- -4.260 3.891 -1.209 RESID 60 (Y): -2.459 -0.239 ----- -0.230 -2.889 -0.214 RESID 61 (K): 4.330 -0.602 ----- 3.511 -1.123 -3.096 RESID 62 (D): 4.253 -0.463 ----- 3.048 -1.954 1.574 RESID 63 (S): 0.427 0.424 ----- -0.858 3.164 -0.412 RESID 64 (S): -0.131 1.043 ----- -0.331 0.374 1.412 RESID 65 (F): 2.823 0.271 ----- -0.558 -3.776 -0.004 RESID 66 (H): -2.731 0.195 ----- 1.284 1.604 -1.398 RESID 67 (R): -2.557 1.003 ----- -4.073 2.097 -1.535 RESID 68 (V): 14.127 0.202 ----- 0.697 1.257 1.769 RESID 69 (I): 9.526 0.510 ----- -2.300 0.039 0.228 RESID 70 (P): ----- -0.681 ----- 3.148 -3.665 ----- RESID 71 (G): ----- ----- ----- 0.789 ----- ----- RESID 72 (F): -4.355 1.020 ----- -1.589 ----- -0.236 RESID 73 (M): -7.187 0.407 ----- -0.765 -0.373 0.692 RESID 74 (C): 3.630 -0.230 ----- -1.637 -0.830 0.677 RESID 75 (Q): 7.468 0.023 ----- 0.763 -2.345 0.737 RESID 76 (G): 0.515 ----- ----- 1.211 ----- -1.009 RESID 77 (G): -1.105 ----- ----- 3.320 ----- 1.728 RESID 78 (D): 5.591 0.132 ----- -2.640 ----- 1.530 RESID 79 (F): -3.649 0.756 ----- -4.049 0.486 -1.628 RESID 80 (T): -2.550 0.745 ----- -2.542 -0.308 -0.714 RESID 81 (A): 7.634 0.553 ----- -1.691 0.834 0.881 RESID 82 (G): -2.565 ----- ----- 1.141 ----- -0.010 RESID 83 (N): -4.889 0.517 ----- -1.782 ----- -1.275 RESID 84 (G): 3.398 ----- ----- 0.540 ----- 1.807 RESID 85 (T): -1.724 0.487 ----- 0.037 ----- -0.197 RESID 86 (G): 2.030 ----- ----- -0.672 ----- 0.571 RESID 87 (G): -0.228 ----- ----- -0.545 ----- 0.851 RESID 88 (E): -0.968 0.395 ----- 0.384 ----- -1.598 RESID 89 (S): 1.834 0.531 ----- -0.472 3.974 -0.187 RESID 90 (I): -11.128 -0.406 ----- 3.272 -2.685 0.202 RESID 91 (Y): -0.104 0.467 ----- -4.443 0.011 -0.649 RESID 92 (G): -2.100 ----- ----- -1.111 ----- -0.679 RESID 93 (A): 4.716 0.196 ----- 2.607 ----- 0.458 RESID 94 (K): -5.235 0.687 ----- -1.021 0.850 0.045 RESID 95 (F): -3.367 0.336 ----- -1.994 2.352 0.731 RESID 96 (A): -0.224 -0.790 ----- 2.642 -0.942 0.487 RESID 97 (D): -1.174 -0.265 ----- 0.823 -0.234 0.261 RESID 98 (E): 8.459 -0.437 ----- 3.453 2.027 0.682 RESID 99 (N): -15.664 -0.372 ----- -2.391 0.409 -1.788 RESID 100 (F): -2.548 1.406 ----- -1.542 -2.378 0.436 RESID 101 (I): 0.451 -0.834 ----- 4.654 -0.040 -0.332 RESID 102 (K): -3.558 0.373 ----- -2.866 -0.106 0.669 RESID 103 (K): 0.432 0.402 ----- -2.028 1.562 0.345 RESID 104 (H): 0.672 -0.339 ----- 2.240 -7.287 2.223 RESID 105 (T): -8.385 -0.401 ----- 0.621 0.321 -1.240 RESID 106 (G): -4.385 ----- ----- 1.642 ----- -0.302 RESID 107 (P): ----- -0.855 ----- 1.030 ----- ----- RESID 108 (G): ----- ----- ----- 0.919 ----- ----- RESID 109 (I): 1.426 0.224 ----- -2.142 ----- -1.936 RESID 110 (L): 7.832 0.444 ----- 1.296 -0.352 0.295 RESID 111 (S): -2.968 0.812 ----- -2.057 2.983 0.544 RESID 112 (M): 2.063 0.058 ----- 0.030 -3.637 0.862 RESID 113 (A): -1.583 -0.664 ----- -0.672 -1.115 -0.188 RESID 114 (N): -8.000 -0.510 ----- 0.575 0.928 -1.023 RESID 115 (A): -0.735 0.422 ----- -0.894 -3.216 0.722 RESID 116 (G): -0.759 ----- ----- -1.329 ----- -0.635 RESID 117 (P): ----- -0.437 ----- 2.303 ----- ----- RESID 118 (N): ----- -0.810 ----- 1.499 -2.471 ----- RESID 119 (T): -0.362 0.488 ----- -3.389 1.124 1.563 RESID 120 (N): 2.175 -0.514 ----- 3.834 -2.306 -0.515 RESID 121 (G): -2.841 ----- ----- 0.921 ----- 0.791 RESID 122 (S): 1.078 0.004 ----- 0.171 ----- 0.730 RESID 123 (Q): 0.743 1.280 ----- -1.329 3.460 -0.330 RESID 124 (F): -1.177 1.020 ----- -3.094 3.163 -0.373 RESID 125 (F): -0.788 -0.185 ----- -1.126 -0.156 1.879 RESID 126 (I): 2.789 -0.276 ----- 1.667 -1.628 0.876 RESID 127 (C): 8.054 -0.420 ----- 3.147 -2.749 1.099 RESID 128 (T): -6.462 -0.598 ----- 0.619 -5.134 -0.142 RESID 129 (A): -6.082 -0.084 ----- -0.627 4.190 -1.116 RESID 130 (K): -0.904 -0.703 ----- 2.227 -1.914 1.263 RESID 131 (T): 4.018 -0.634 ----- -5.393 -0.123 -1.132 RESID 132 (E): 4.847 0.889 ----- 5.281 -1.258 1.295 RESID 133 (W): -8.267 -0.773 ----- -1.081 -2.215 -0.373 RESID 134 (L): 4.124 0.135 ----- -1.316 -2.007 -0.172 RESID 135 (D): 3.682 0.741 ----- 1.194 -0.845 0.849 RESID 136 (G): 4.666 ----- ----- -1.349 ----- 2.066 RESID 137 (K): -8.675 -0.201 ----- -0.821 ----- -0.384 RESID 138 (H): -2.695 ----- ----- -3.530 2.184 -0.994 RESID 139 (V): 8.261 -0.866 ----- 0.006 -0.836 0.401 RESID 140 (V): 12.285 -0.126 ----- 1.437 -3.048 0.781 RESID 141 (F): -3.936 0.501 ----- -1.684 3.249 -0.682 RESID 142 (G): 2.323 ----- ----- 2.413 ----- -0.631 RESID 143 (Q): -2.350 0.262 ----- -2.176 ----- 1.444 RESID 144 (V): 8.605 -0.394 ----- 3.238 -3.246 1.427 RESID 145 (V): 0.543 0.535 ----- -0.816 0.748 0.983 RESID 146 (E): -3.441 0.164 ----- 0.041 2.888 -0.554 RESID 147 (G): 2.097 ----- ----- 2.018 ----- 1.227 RESID 148 (M): 2.847 0.381 ----- 0.224 ----- 0.154 RESID 149 (D): -3.490 0.059 ----- -0.650 -1.159 1.028 RESID 150 (V): 6.477 -0.232 ----- 0.179 0.157 -0.574 RESID 151 (V): -0.678 -0.583 ----- 3.085 -1.233 0.087 RESID 152 (K): -3.868 0.476 ----- -1.768 -1.200 -0.264 RESID 153 (A): 2.655 0.131 ----- 0.086 -1.003 0.263 RESID 154 (I): 0.031 -0.487 ----- 1.137 0.990 0.623 RESID 155 (E): 4.412 -0.329 ----- 0.496 1.677 0.716 RESID 156 (K): -3.920 -0.264 ----- 2.026 -0.911 -0.376 RESID 157 (V): -9.822 0.935 ----- -4.747 -0.357 -0.358 RESID 158 (G): 6.399 ----- ----- -1.029 ----- 0.317 RESID 159 (S): -5.268 0.589 ----- -0.621 ----- 0.342 RESID 160 (S): 1.924 -0.362 ----- 5.657 -2.559 1.248 RESID 161 (S): -5.499 0.175 ----- -1.542 1.328 -0.923 RESID 162 (G): 4.963 ----- ----- -1.849 ----- 0.417 RESID 163 (R): -1.076 0.284 ----- 0.954 ----- -0.719 RESID 164 (T): 1.603 0.430 ----- -1.623 0.060 0.929 RESID 165 (A): 3.537 -0.613 ----- 3.433 -2.589 1.497 RESID 166 (K): -9.796 0.312 ----- -5.057 5.864 -1.230 RESID 167 (K): 2.181 -0.396 ----- 2.605 -1.137 0.913 RESID 168 (V): 12.676 0.762 ----- 0.350 0.021 0.972 RESID 169 (V): 9.232 -0.550 ----- 1.079 3.200 -0.004 RESID 170 (V): 2.830 -0.813 ----- 0.935 -6.766 0.612 RESID 171 (E): 7.107 -0.727 ----- 2.005 -0.160 0.350 RESID 172 (D): -15.423 0.499 ----- -3.482 2.703 -0.696 RESID 173 (C): 2.425 0.198 ----- -2.776 2.806 1.360 RESID 174 (G): -6.270 ----- ----- 2.358 ----- -1.810 RESID 175 (Q): -2.105 0.630 ----- -0.095 ----- 2.065 RESID 176 (L): 5.496 0.204 ----- 2.137 0.104 0.969 RESID 177 (S): -2.789 -0.290 ----- 0.596 0.882 -0.588 DATA CS_STAT_INFO N RMS: 5.274 ppm Count: 157 Average Difference: 0.021 +/- 5.291 ppm DATA CS_STAT_INFO HA RMS: 0.589 ppm Count: 191 Average Difference: -0.024 +/- 0.590 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: 2.309 ppm Count: 173 Average Difference: 0.120 +/- 2.313 ppm DATA CS_STAT_INFO CB RMS: 2.169 ppm Count: 126 Average Difference: 0.177 +/- 2.170 ppm DATA CS_STAT_INFO HN RMS: 0.995 ppm Count: 157 Average Difference: -0.236 +/- 0.970 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (F): N 122.249 122.249 120.871 1.378 RESID 2 (F): HA 4.730 4.730 4.906 -0.176 RESID 2 (F): CA 57.735 57.735 57.378 0.357 RESID 2 (F): CB 39.793 39.793 40.169 -0.376 RESID 2 (F): H 8.379 8.379 7.968 0.411 RESID 3 (T): N 117.496 117.496 120.441 -2.945 RESID 3 (T): CA 61.631 61.631 61.941 -0.310 RESID 3 (T): CB 69.982 69.982 69.980 0.003 RESID 3 (T): H 8.086 8.086 8.611 -0.525 RESID 7 (P): HA 4.425 4.425 4.778 -0.353 RESID 7 (P): CA 62.500 62.500 59.752 2.748 RESID 7 (P): CB 32.050 32.050 31.257 0.793 RESID 8 (N): CA 51.400 51.400 52.007 -0.607 RESID 8 (N): CB 38.100 38.100 38.983 -0.883 RESID 9 (P): HA 4.750 4.750 4.516 0.234 RESID 9 (P): CA 63.016 63.016 62.477 0.538 RESID 9 (P): CB 33.320 33.320 31.952 1.368 RESID 10 (R): HA 5.639 5.639 4.333 1.306 RESID 10 (R): CA 54.672 54.672 56.251 -1.579 RESID 10 (R): CB 33.705 33.705 31.013 2.692 RESID 11 (V): N 115.123 115.123 119.258 -4.135 RESID 11 (V): HA 5.320 5.320 4.548 0.772 RESID 11 (V): CA 58.338 58.338 61.443 -3.105 RESID 11 (V): CB 35.714 35.714 35.486 0.228 RESID 11 (V): H 9.151 9.151 8.153 0.998 RESID 12 (F): N 116.080 116.080 122.990 -6.910 RESID 12 (F): HA 6.130 6.130 5.181 0.949 RESID 12 (F): CA 55.550 55.550 56.068 -0.518 RESID 12 (F): CB 44.022 44.022 43.417 0.605 RESID 12 (F): H 8.662 8.662 8.209 0.453 RESID 13 (F): N 116.177 116.177 123.648 -7.471 RESID 13 (F): HA 5.342 5.342 5.478 -0.136 RESID 13 (F): CA 53.220 53.220 55.193 -1.972 RESID 13 (F): CB 43.845 43.845 42.044 1.802 RESID 13 (F): H 8.961 8.961 7.757 1.204 RESID 14 (D): N 124.431 124.431 118.703 5.728 RESID 14 (D): HA 5.481 5.481 5.018 0.463 RESID 14 (D): CA 54.813 54.813 52.653 2.160 RESID 14 (D): CB 41.831 41.831 44.688 -2.857 RESID 14 (D): H 9.212 9.212 8.685 0.527 RESID 15 (M): N 118.594 118.594 122.259 -3.665 RESID 15 (M): HA 5.726 5.726 4.893 0.833 RESID 15 (M): CA 52.013 52.013 55.564 -3.551 RESID 15 (M): CB 31.692 31.692 34.390 -2.698 RESID 15 (M): H 8.683 8.683 8.589 0.094 RESID 16 (S): N 118.039 118.039 121.754 -3.715 RESID 16 (S): HA 5.123 5.123 4.807 0.316 RESID 16 (S): CA 56.684 56.684 58.388 -1.704 RESID 16 (S): CB 65.897 65.897 66.337 -0.440 RESID 16 (S): H 9.728 9.728 8.168 1.560 RESID 17 (V): N 120.337 120.337 120.641 -0.304 RESID 17 (V): HA 4.718 4.718 4.674 0.044 RESID 17 (V): CA 61.450 61.450 61.671 -0.221 RESID 17 (V): CB 34.587 34.587 35.429 -0.842 RESID 17 (V): H 8.633 8.633 8.185 0.448 RESID 18 (G): N 118.094 118.094 105.217 12.877 RESID 18 (G): CA 47.383 47.383 41.779 5.604 RESID 18 (G): H 9.764 9.764 8.831 0.933 RESID 19 (G): N 105.454 105.454 116.561 -11.107 RESID 19 (G): CA 44.888 44.888 46.994 -2.106 RESID 19 (G): H 9.266 9.266 8.652 0.614 RESID 20 (Q): N 118.974 118.974 122.002 -3.028 RESID 20 (Q): CA 52.016 52.016 55.573 -3.557 RESID 20 (Q): H 7.397 7.397 8.415 -1.018 RESID 21 (P): HA 4.271 4.271 4.998 -0.727 RESID 21 (P): CA 64.150 64.150 59.257 4.893 RESID 21 (P): CB 32.087 32.087 32.879 -0.792 RESID 22 (A): HA 4.678 4.678 4.256 0.422 RESID 22 (A): CA 51.291 51.291 52.126 -0.835 RESID 22 (A): CB 21.050 21.050 19.894 1.156 RESID 23 (G): N 105.987 105.987 113.433 -7.446 RESID 23 (G): CA 44.068 44.068 45.460 -1.392 RESID 23 (G): H 7.679 7.679 8.499 -0.820 RESID 24 (R): N 119.803 119.803 117.734 2.069 RESID 24 (R): HA 5.618 5.618 4.464 1.154 RESID 24 (R): CA 54.707 54.707 56.336 -1.629 RESID 24 (R): H 8.166 8.166 7.624 0.542 RESID 25 (I): N 125.907 125.907 119.236 6.671 RESID 25 (I): HA 4.610 4.610 4.808 -0.198 RESID 25 (I): CA 60.707 60.707 60.114 0.594 RESID 25 (I): CB 41.638 41.638 41.243 0.395 RESID 25 (I): H 9.465 9.465 8.277 1.188 RESID 26 (V): N 126.667 126.667 121.023 5.644 RESID 26 (V): HA 4.972 4.972 4.391 0.581 RESID 26 (V): CA 61.542 61.542 61.398 0.144 RESID 26 (V): CB 33.449 33.449 35.349 -1.900 RESID 26 (V): H 8.912 8.912 8.205 0.707 RESID 27 (M): N 127.395 127.395 125.980 1.415 RESID 27 (M): HA 4.899 4.899 4.867 0.032 RESID 27 (M): CA 54.199 54.199 54.491 -0.292 RESID 27 (M): CB 36.901 36.901 34.225 2.676 RESID 27 (M): H 9.502 9.502 8.158 1.344 RESID 28 (E): N 123.887 123.887 126.223 -2.336 RESID 28 (E): HA 4.917 4.917 4.956 -0.039 RESID 28 (E): CA 54.395 54.395 55.420 -1.025 RESID 28 (E): CB 32.923 32.923 34.026 -1.103 RESID 28 (E): H 8.896 8.896 9.111 -0.215 RESID 29 (L): N 122.571 122.571 123.202 -0.631 RESID 29 (L): HA 4.752 4.752 4.486 0.266 RESID 29 (L): CA 51.900 51.900 53.401 -1.501 RESID 29 (L): CB 43.834 43.834 44.570 -0.736 RESID 29 (L): H 8.281 8.281 8.482 -0.201 RESID 30 (F): N 124.012 124.012 124.532 -0.520 RESID 30 (F): HA 5.112 5.112 4.630 0.482 RESID 30 (F): CA 52.997 52.997 56.604 -3.607 RESID 30 (F): CB 35.052 35.052 40.099 -5.048 RESID 30 (F): H 9.124 9.124 8.172 0.952 RESID 31 (A): N 131.163 131.163 124.488 6.675 RESID 31 (A): HA 3.890 3.890 4.549 -0.659 RESID 31 (A): CA 54.679 54.679 51.059 3.620 RESID 31 (A): CB 18.692 18.692 19.753 -1.062 RESID 31 (A): H 8.549 8.549 7.828 0.721 RESID 32 (D): N 113.866 113.866 126.673 -12.807 RESID 32 (D): HA 4.270 4.270 4.630 -0.360 RESID 32 (D): CA 55.214 55.214 56.055 -0.841 RESID 32 (D): CB 39.528 39.528 41.038 -1.510 RESID 32 (D): H 8.624 8.624 9.014 -0.390 RESID 33 (T): N 114.350 114.350 112.087 2.263 RESID 33 (T): HA 4.410 4.410 4.182 0.228 RESID 33 (T): CA 64.778 64.778 64.671 0.106 RESID 33 (T): CB 70.914 70.914 68.799 2.115 RESID 33 (T): H 7.713 7.713 8.563 -0.850 RESID 34 (T): N 111.150 111.150 112.039 -0.889 RESID 34 (T): HA 4.550 4.550 4.189 0.361 RESID 34 (T): CA 57.488 57.488 65.406 -7.918 RESID 34 (T): CB 69.615 69.615 69.568 0.047 RESID 34 (T): H 8.672 8.672 8.419 0.253 RESID 35 (P): HA 4.490 4.490 5.029 -0.539 RESID 35 (P): CA 66.051 66.051 60.011 6.040 RESID 35 (P): CB 31.400 31.400 33.004 -1.604 RESID 36 (R): HA 4.048 4.048 4.264 -0.216 RESID 36 (R): CA 60.075 60.075 58.366 1.709 RESID 36 (R): CB 29.640 29.640 30.422 -0.783 RESID 37 (T): N 123.190 123.190 111.786 11.404 RESID 37 (T): HA 4.051 4.051 4.146 -0.095 RESID 37 (T): CA 67.405 67.405 65.389 2.015 RESID 37 (T): CB 68.938 68.938 67.627 1.311 RESID 37 (T): H 10.152 10.152 8.437 1.715 RESID 38 (A): N 125.206 125.206 122.048 3.158 RESID 38 (A): HA 4.140 4.140 4.020 0.120 RESID 38 (A): CA 55.748 55.748 56.311 -0.563 RESID 38 (A): CB 18.579 18.579 18.494 0.085 RESID 38 (A): H 9.031 9.031 7.811 1.220 RESID 39 (E): N 117.656 117.656 120.627 -2.971 RESID 39 (E): HA 4.528 4.528 4.154 0.374 RESID 39 (E): CA 58.126 58.126 59.776 -1.650 RESID 39 (E): CB 28.429 28.429 29.168 -0.739 RESID 39 (E): H 8.031 8.031 7.941 0.090 RESID 40 (N): N 115.188 115.188 115.512 -0.324 RESID 40 (N): HA 4.006 4.006 4.320 -0.314 RESID 40 (N): CA 56.750 56.750 56.086 0.664 RESID 40 (N): CB 40.005 40.005 37.938 2.067 RESID 40 (N): H 7.122 7.122 8.765 -1.643 RESID 41 (F): N 117.401 117.401 119.215 -1.814 RESID 41 (F): HA 4.080 4.080 4.081 -0.001 RESID 41 (F): CA 61.836 61.836 60.611 1.225 RESID 41 (F): CB 40.068 40.068 38.359 1.709 RESID 41 (F): H 6.997 6.997 7.802 -0.805 RESID 42 (R): N 118.815 118.815 118.779 0.036 RESID 42 (R): HA 3.663 3.663 4.008 -0.345 RESID 42 (R): CA 60.544 60.544 58.712 1.832 RESID 42 (R): CB 30.322 30.322 30.626 -0.304 RESID 42 (R): H 8.964 8.964 7.202 1.762 RESID 43 (A): N 118.326 118.326 123.243 -4.917 RESID 43 (A): HA 4.130 4.130 3.757 0.373 RESID 43 (A): CA 54.383 54.383 55.906 -1.523 RESID 43 (A): CB 18.368 18.368 18.925 -0.557 RESID 43 (A): H 8.557 8.557 8.798 -0.241 RESID 44 (L): N 122.443 122.443 121.289 1.154 RESID 44 (L): HA 3.850 3.850 4.157 -0.307 RESID 44 (L): CA 56.788 56.788 57.598 -0.810 RESID 44 (L): CB 41.023 41.023 41.392 -0.369 RESID 44 (L): H 7.919 7.919 8.022 -0.103 RESID 45 (C): N 119.003 119.003 116.683 2.320 RESID 45 (C): HA 3.531 3.531 4.046 -0.515 RESID 45 (C): CA 63.917 63.917 61.974 1.943 RESID 45 (C): CB 27.008 27.008 26.284 0.724 RESID 45 (C): H 7.877 7.877 7.619 0.258 RESID 46 (T): N 107.776 107.776 111.498 -3.722 RESID 46 (T): HA 4.423 4.423 3.881 0.542 RESID 46 (T): CA 62.810 62.810 66.106 -3.296 RESID 46 (T): CB 69.512 69.512 69.043 0.469 RESID 46 (T): H 7.810 7.810 8.505 -0.695 RESID 47 (G): N 110.328 110.328 105.083 5.245 RESID 47 (G): CA 44.979 44.979 46.693 -1.714 RESID 47 (G): H 8.021 8.021 8.141 -0.120 RESID 48 (E): N 116.816 116.816 122.758 -5.942 RESID 48 (E): HA 4.129 4.129 3.966 0.163 RESID 48 (E): CA 58.071 58.071 56.959 1.112 RESID 48 (E): H 7.919 7.919 8.529 -0.610 RESID 49 (K): N 119.454 119.454 119.058 0.396 RESID 49 (K): HA 4.296 4.296 3.897 0.399 RESID 49 (K): CA 54.513 54.513 58.404 -3.891 RESID 49 (K): CB 30.539 30.539 32.286 -1.748 RESID 49 (K): H 9.267 9.267 7.783 1.484 RESID 50 (G): N 106.177 106.177 105.065 1.112 RESID 50 (G): CA 45.984 45.984 45.247 0.737 RESID 50 (G): H 7.395 7.395 8.341 -0.946 RESID 51 (T): N 120.885 120.885 113.014 7.871 RESID 51 (T): HA 4.137 4.137 4.166 -0.029 RESID 51 (T): CA 62.895 62.895 61.319 1.577 RESID 51 (T): H 8.619 8.619 7.233 1.386 RESID 52 (G): N 112.534 112.534 111.114 1.420 RESID 52 (G): CA 44.276 44.276 46.365 -2.089 RESID 52 (G): H 8.441 8.441 8.350 0.091 RESID 53 (R): N 125.747 125.747 123.848 1.899 RESID 53 (R): HA 4.086 4.086 4.210 -0.124 RESID 53 (R): CA 58.689 58.689 55.673 3.016 RESID 53 (R): H 10.615 10.615 8.247 2.368 RESID 54 (S): N 113.827 113.827 118.985 -5.158 RESID 54 (S): HA 4.273 4.273 4.138 0.135 RESID 54 (S): CA 59.476 59.476 60.483 -1.008 RESID 54 (S): CB 64.099 64.099 63.282 0.816 RESID 54 (S): H 9.261 9.261 8.800 0.461 RESID 55 (G): N 108.891 108.891 105.385 3.506 RESID 55 (G): CA 45.106 45.106 45.647 -0.541 RESID 55 (G): H 7.867 7.867 7.852 0.015 RESID 56 (K): N 119.787 119.787 121.723 -1.936 RESID 56 (K): CA 52.579 52.579 55.831 -3.252 RESID 56 (K): H 7.702 7.702 7.461 0.241 RESID 57 (P): HA 4.170 4.170 4.655 -0.485 RESID 57 (P): CA 63.485 63.485 61.119 2.366 RESID 57 (P): CB 32.245 32.245 33.311 -1.066 RESID 58 (L): HA 3.663 3.663 4.276 -0.613 RESID 58 (L): CA 52.558 52.558 54.987 -2.429 RESID 58 (L): CB 39.107 39.107 42.326 -3.219 RESID 59 (H): N 122.575 122.575 124.411 -1.836 RESID 59 (H): HA 5.292 5.292 4.413 0.878 RESID 59 (H): CA 51.334 51.334 55.366 -4.032 RESID 59 (H): CB 35.571 35.571 31.070 4.501 RESID 59 (H): H 6.567 6.567 8.595 -2.028 RESID 60 (Y): N 120.655 120.655 118.259 2.396 RESID 60 (Y): HA 4.525 4.525 4.843 -0.318 RESID 60 (Y): CA 57.055 57.055 57.128 -0.073 RESID 60 (Y): CB 38.500 38.500 39.579 -1.079 RESID 60 (Y): H 8.266 8.266 6.972 1.294 RESID 61 (K): N 125.243 125.243 120.765 4.478 RESID 61 (K): HA 3.215 3.215 4.331 -1.116 RESID 61 (K): CA 58.914 58.914 56.304 2.610 RESID 61 (K): CB 32.175 32.175 32.941 -0.766 RESID 61 (K): H 5.785 5.785 8.900 -3.115 RESID 62 (D): N 122.680 122.680 119.866 2.814 RESID 62 (D): HA 4.164 4.164 4.643 -0.479 RESID 62 (D): CA 57.302 57.302 55.166 2.136 RESID 62 (D): CB 39.495 39.495 41.278 -1.783 RESID 62 (D): H 9.353 9.353 8.084 1.269 RESID 63 (S): N 114.639 114.639 114.149 0.490 RESID 63 (S): HA 4.709 4.709 4.343 0.366 RESID 63 (S): CA 58.581 58.581 59.419 -0.838 RESID 63 (S): CB 65.438 65.438 62.239 3.199 RESID 63 (S): H 8.066 8.066 8.614 -0.548 RESID 64 (S): N 112.740 112.740 111.668 1.072 RESID 64 (S): HA 5.841 5.841 4.577 1.264 RESID 64 (S): CA 57.088 57.088 58.489 -1.401 RESID 64 (S): CB 67.033 67.033 65.710 1.323 RESID 64 (S): H 9.180 9.180 7.695 1.485 RESID 65 (F): N 124.057 124.057 121.431 2.626 RESID 65 (F): HA 5.331 5.331 4.961 0.370 RESID 65 (F): CA 55.961 55.961 56.560 -0.599 RESID 65 (F): CB 36.541 36.541 40.779 -4.239 RESID 65 (F): H 8.393 8.393 8.257 0.136 RESID 66 (H): N 119.715 119.715 122.546 -2.831 RESID 66 (H): HA 4.673 4.673 4.520 0.153 RESID 66 (H): CA 57.298 57.298 57.159 0.139 RESID 66 (H): CB 31.650 31.650 30.016 1.634 RESID 66 (H): H 7.568 7.568 9.254 -1.686 RESID 67 (R): N 122.563 122.563 126.112 -3.549 RESID 67 (R): HA 5.053 5.053 4.107 0.946 RESID 67 (R): CA 54.809 54.809 58.906 -4.097 RESID 67 (R): CB 33.617 33.617 31.606 2.011 RESID 67 (R): H 6.920 6.920 8.450 -1.530 RESID 68 (V): N 127.173 127.173 111.977 15.196 RESID 68 (V): HA 4.456 4.456 4.596 -0.140 RESID 68 (V): CA 62.063 62.063 60.831 1.232 RESID 68 (V): CB 35.492 35.492 35.015 0.477 RESID 68 (V): H 9.270 9.270 7.626 1.644 RESID 69 (I): N 127.524 127.524 115.656 11.868 RESID 69 (I): HA 5.150 5.150 4.710 0.440 RESID 69 (I): CA 57.698 57.698 58.909 -1.211 RESID 69 (I): CB 40.369 40.369 41.276 -0.907 RESID 69 (I): H 8.759 8.759 7.975 0.784 RESID 70 (P): HA 4.325 4.325 4.973 -0.648 RESID 70 (P): CA 63.240 63.240 60.167 3.072 RESID 70 (P): CB 32.028 32.028 35.325 -3.297 RESID 71 (G): CA 45.166 45.166 44.447 0.719 RESID 72 (F): N 119.119 119.119 124.088 -4.969 RESID 72 (F): HA 5.124 5.124 4.137 0.987 RESID 72 (F): CA 56.747 56.747 58.455 -1.708 RESID 72 (F): H 8.122 8.122 9.014 -0.892 RESID 73 (M): N 111.346 111.346 118.763 -7.417 RESID 73 (M): HA 5.215 5.215 4.744 0.471 RESID 73 (M): CA 54.949 54.949 55.762 -0.813 RESID 73 (M): CB 34.572 34.572 34.842 -0.270 RESID 73 (M): H 8.034 8.034 7.406 0.628 RESID 74 (C): N 115.076 115.076 113.468 1.608 RESID 74 (C): HA 4.834 4.834 4.986 -0.152 RESID 74 (C): CA 57.075 57.075 58.769 -1.694 RESID 74 (C): CB 30.417 30.417 31.366 -0.949 RESID 74 (C): H 8.451 8.451 7.831 0.620 RESID 75 (Q): N 125.950 125.950 121.235 4.715 RESID 75 (Q): HA 5.154 5.154 4.669 0.485 RESID 75 (Q): CA 54.166 54.166 55.486 -1.320 RESID 75 (Q): CB 30.580 30.580 30.413 0.167 RESID 75 (Q): H 9.347 9.347 8.631 0.716 RESID 76 (G): N 109.779 109.779 116.568 -6.789 RESID 76 (G): CA 44.815 44.815 43.963 0.852 RESID 76 (G): H 7.139 7.139 8.263 -1.124 RESID 77 (G): N 105.815 105.815 113.384 -7.569 RESID 77 (G): CA 46.916 46.916 43.819 3.097 RESID 77 (G): H 9.445 9.445 7.987 1.458 RESID 78 (D): N 123.976 123.976 117.507 6.469 RESID 78 (D): HA 4.418 4.418 4.743 -0.325 RESID 78 (D): CA 51.877 51.877 52.909 -1.032 RESID 78 (D): H 10.073 10.073 8.067 2.006 RESID 79 (F): N 116.515 116.515 119.023 -2.508 RESID 79 (F): HA 4.982 4.982 4.455 0.527 RESID 79 (F): CA 56.110 56.110 57.557 -1.447 RESID 79 (F): CB 39.314 39.314 40.291 -0.977 RESID 79 (F): H 6.746 6.746 8.060 -1.314 RESID 80 (T): N 110.199 110.199 114.483 -4.284 RESID 80 (T): HA 4.682 4.682 3.966 0.716 RESID 80 (T): CA 62.309 62.309 64.030 -1.721 RESID 80 (T): CB 68.403 68.403 67.954 0.449 RESID 80 (T): H 7.609 7.609 8.102 -0.493 RESID 81 (A): N 126.287 126.287 118.349 7.938 RESID 81 (A): HA 4.510 4.510 3.642 0.868 RESID 81 (A): CA 52.280 52.280 53.328 -1.048 RESID 81 (A): CB 20.818 20.818 18.607 2.211 RESID 81 (A): H 8.807 8.807 6.935 1.872 RESID 82 (G): N 104.706 104.706 106.877 -2.171 RESID 82 (G): CA 46.484 46.484 45.726 0.758 RESID 82 (G): H 7.315 7.315 7.287 0.028 RESID 83 (N): N 112.987 112.987 118.131 -5.144 RESID 83 (N): HA 4.631 4.631 4.336 0.295 RESID 83 (N): CA 51.894 51.894 53.513 -1.619 RESID 83 (N): H 7.339 7.339 8.555 -1.216 RESID 84 (G): N 110.814 110.814 109.532 1.282 RESID 84 (G): CA 45.120 45.120 44.996 0.124 RESID 84 (G): H 9.683 9.683 8.212 1.471 RESID 85 (T): N 112.311 112.311 113.091 -0.780 RESID 85 (T): HA 4.428 4.428 3.935 0.493 RESID 85 (T): CA 62.541 62.541 62.242 0.299 RESID 85 (T): H 7.957 7.957 8.019 -0.062 RESID 86 (G): N 113.502 113.502 106.025 7.477 RESID 86 (G): CA 45.267 45.267 45.918 -0.651 RESID 86 (G): H 8.749 8.749 8.122 0.627 RESID 87 (G): N 109.717 109.717 109.932 -0.215 RESID 87 (G): CA 43.341 43.341 44.025 -0.684 RESID 87 (G): H 8.495 8.495 7.570 0.925 RESID 88 (E): N 118.617 118.617 120.396 -1.779 RESID 88 (E): HA 4.471 4.471 4.011 0.460 RESID 88 (E): CA 56.495 56.495 56.449 0.046 RESID 88 (E): H 6.963 6.963 7.834 -0.871 RESID 89 (S): N 116.042 116.042 114.960 1.082 RESID 89 (S): HA 5.055 5.055 4.454 0.601 RESID 89 (S): CA 57.181 57.181 57.953 -0.771 RESID 89 (S): CB 68.648 68.648 64.178 4.470 RESID 89 (S): H 8.136 8.136 8.034 0.102 RESID 90 (I): N 112.122 112.122 122.696 -10.574 RESID 90 (I): HA 3.947 3.947 4.429 -0.482 RESID 90 (I): CA 63.782 63.782 60.370 3.412 RESID 90 (I): CB 37.210 37.210 40.278 -3.068 RESID 90 (I): H 8.592 8.592 8.313 0.279 RESID 91 (Y): N 120.066 120.066 119.410 0.656 RESID 91 (Y): HA 4.663 4.663 4.171 0.492 RESID 91 (Y): CA 56.435 56.435 59.700 -3.265 RESID 91 (Y): CB 38.638 38.638 38.259 0.379 RESID 91 (Y): H 7.864 7.864 8.459 -0.595 RESID 92 (G): N 107.306 107.306 108.355 -1.049 RESID 92 (G): CA 44.446 44.446 46.228 -1.782 RESID 92 (G): H 7.268 7.268 7.812 -0.544 RESID 93 (A): N 124.504 124.504 120.332 4.172 RESID 93 (A): HA 4.243 4.243 4.049 0.194 RESID 93 (A): CA 54.687 54.687 52.662 2.025 RESID 93 (A): H 8.544 8.544 8.399 0.145 RESID 94 (K): N 113.707 113.707 118.952 -5.245 RESID 94 (K): HA 5.350 5.350 4.637 0.713 RESID 94 (K): CA 54.787 54.787 55.737 -0.950 RESID 94 (K): CB 35.549 35.549 34.375 1.174 RESID 94 (K): H 7.951 7.951 7.857 0.094 RESID 95 (F): N 116.805 116.805 120.200 -3.395 RESID 95 (F): HA 5.069 5.069 4.659 0.410 RESID 95 (F): CA 55.568 55.568 57.827 -2.259 RESID 95 (F): CB 42.117 42.117 39.505 2.612 RESID 95 (F): H 9.117 9.117 8.378 0.739 RESID 96 (A): N 122.182 122.182 121.899 0.283 RESID 96 (A): HA 3.810 3.810 4.509 -0.699 RESID 96 (A): CA 52.337 52.337 50.171 2.166 RESID 96 (A): CB 19.438 19.438 20.700 -1.262 RESID 96 (A): H 8.426 8.426 7.468 0.958 RESID 97 (D): N 119.569 119.569 120.594 -1.025 RESID 97 (D): HA 4.243 4.243 4.747 -0.504 RESID 97 (D): CA 54.666 54.666 53.512 1.154 RESID 97 (D): CB 41.020 41.020 41.998 -0.978 RESID 97 (D): H 8.863 8.863 8.595 0.268 RESID 98 (E): N 131.204 131.204 121.402 9.802 RESID 98 (E): HA 3.821 3.821 4.571 -0.750 RESID 98 (E): CA 60.439 60.439 56.803 3.636 RESID 98 (E): CB 31.955 31.955 30.509 1.446 RESID 98 (E): H 9.329 9.329 8.503 0.826 RESID 99 (N): N 106.625 106.625 121.026 -14.401 RESID 99 (N): HA 4.153 4.153 4.632 -0.479 RESID 99 (N): CA 52.911 52.911 54.729 -1.818 RESID 99 (N): CB 39.458 39.458 39.045 0.413 RESID 99 (N): H 7.025 7.025 8.848 -1.823 RESID 100 (F): N 113.258 113.258 117.546 -4.288 RESID 100 (F): HA 5.970 5.970 4.760 1.210 RESID 100 (F): CA 55.865 55.865 57.420 -1.555 RESID 100 (F): CB 38.809 38.809 40.339 -1.530 RESID 100 (F): H 8.390 8.390 8.135 0.255 RESID 101 (I): N 120.720 120.720 125.021 -4.301 RESID 101 (I): HA 3.570 3.570 4.377 -0.807 RESID 101 (I): CA 65.420 65.420 60.840 4.580 RESID 101 (I): CB 38.582 38.582 38.899 -0.317 RESID 101 (I): H 8.165 8.165 8.695 -0.530 RESID 102 (K): N 116.404 116.404 120.106 -3.702 RESID 102 (K): HA 4.400 4.400 4.053 0.347 RESID 102 (K): CA 54.831 54.831 57.686 -2.855 RESID 102 (K): CB 32.079 32.079 32.063 0.016 RESID 102 (K): H 8.371 8.371 7.752 0.619 RESID 103 (K): N 119.481 119.481 119.371 0.110 RESID 103 (K): HA 4.636 4.636 4.063 0.573 RESID 103 (K): CA 54.353 54.353 56.657 -2.304 RESID 103 (K): CB 34.482 34.482 32.661 1.821 RESID 103 (K): H 8.164 8.164 8.033 0.131 RESID 104 (H): N 122.337 122.337 120.085 2.252 RESID 104 (H): HA 4.380 4.380 4.722 -0.342 RESID 104 (H): CA 56.919 56.919 53.901 3.018 RESID 104 (H): CB 25.959 25.959 31.944 -5.984 RESID 104 (H): H 10.659 10.659 8.053 2.606 RESID 105 (T): N 110.537 110.537 115.741 -5.204 RESID 105 (T): HA 4.011 4.011 4.381 -0.370 RESID 105 (T): CA 63.274 63.274 62.005 1.269 RESID 105 (T): CB 69.557 69.557 66.901 2.656 RESID 105 (T): H 7.365 7.365 8.723 -1.358 RESID 106 (G): N 107.453 107.453 109.311 -1.858 RESID 106 (G): CA 45.888 45.888 45.769 0.119 RESID 106 (G): H 7.458 7.458 7.636 -0.178 RESID 107 (P): HA 3.800 3.800 4.564 -0.764 RESID 107 (P): CA 62.597 62.597 61.031 1.566 RESID 108 (G): CA 45.233 45.233 44.470 0.763 RESID 109 (I): N 122.328 122.328 121.425 0.903 RESID 109 (I): HA 3.999 3.999 3.848 0.151 RESID 109 (I): CA 59.490 59.490 61.566 -2.076 RESID 109 (I): H 6.757 6.757 8.568 -1.811 RESID 110 (L): N 128.166 128.166 120.490 7.676 RESID 110 (L): HA 4.962 4.962 4.574 0.388 RESID 110 (L): CA 53.455 53.455 52.171 1.284 RESID 110 (L): CB 42.714 42.714 43.278 -0.564 RESID 110 (L): H 7.724 7.724 7.650 0.074 RESID 111 (S): N 117.962 117.962 120.964 -3.002 RESID 111 (S): HA 5.363 5.363 4.511 0.852 RESID 111 (S): CA 54.986 54.986 57.217 -2.231 RESID 111 (S): CB 65.356 65.356 62.204 3.152 RESID 111 (S): H 8.367 8.367 7.918 0.449 RESID 112 (M): N 123.445 123.445 121.546 1.899 RESID 112 (M): HA 5.275 5.275 5.035 0.240 RESID 112 (M): CA 54.014 54.014 53.761 0.253 RESID 112 (M): CB 31.138 31.138 34.308 -3.170 RESID 112 (M): H 8.653 8.653 7.788 0.865 RESID 113 (A): N 126.755 126.755 126.689 0.066 RESID 113 (A): HA 4.220 4.220 4.809 -0.589 RESID 113 (A): CA 51.581 51.581 51.447 0.134 RESID 113 (A): CB 19.443 19.443 20.246 -0.803 RESID 113 (A): H 8.000 8.000 8.438 -0.438 RESID 114 (N): N 114.010 114.010 120.699 -6.689 RESID 114 (N): HA 4.580 4.580 4.905 -0.325 RESID 114 (N): CA 54.074 54.074 53.568 0.506 RESID 114 (N): CB 40.572 40.572 39.361 1.211 RESID 114 (N): H 8.213 8.213 9.098 -0.885 RESID 115 (A): N 123.530 123.530 123.299 0.231 RESID 115 (A): HA 4.825 4.825 4.662 0.163 RESID 115 (A): CA 50.485 50.485 51.417 -0.932 RESID 115 (A): CB 19.271 19.271 21.306 -2.035 RESID 115 (A): H 8.798 8.798 8.410 0.388 RESID 116 (G): N 109.069 109.069 111.265 -2.196 RESID 116 (G): CA 43.576 43.576 46.596 -3.020 RESID 116 (G): H 8.029 8.029 8.639 -0.610 RESID 117 (P): HA 4.328 4.328 4.527 -0.199 RESID 117 (P): CA 63.971 63.971 61.693 2.278 RESID 118 (N): HA 4.022 4.022 4.687 -0.665 RESID 118 (N): CA 54.392 54.392 53.249 1.143 RESID 118 (N): CB 36.962 36.962 39.116 -2.154 RESID 119 (T): N 110.228 110.228 111.032 -0.804 RESID 119 (T): HA 4.453 4.453 3.844 0.609 RESID 119 (T): CA 60.187 60.187 63.551 -3.364 RESID 119 (T): CB 68.919 68.919 67.225 1.694 RESID 119 (T): H 10.198 10.198 8.612 1.586 RESID 120 (N): N 120.325 120.325 119.307 1.018 RESID 120 (N): HA 4.189 4.189 4.810 -0.621 RESID 120 (N): CA 55.899 55.899 52.395 3.504 RESID 120 (N): CB 39.417 39.417 41.824 -2.407 RESID 120 (N): H 7.286 7.286 7.739 -0.453 RESID 121 (G): N 111.023 111.023 115.121 -4.098 RESID 121 (G): CA 45.676 45.676 44.504 1.172 RESID 121 (G): H 9.108 9.108 8.432 0.676 RESID 122 (S): N 117.480 117.480 117.981 -0.501 RESID 122 (S): HA 4.731 4.731 4.669 0.062 RESID 122 (S): CA 57.725 57.725 57.463 0.262 RESID 122 (S): H 8.781 8.781 9.189 -0.408 RESID 123 (Q): N 124.321 124.321 121.447 2.874 RESID 123 (Q): HA 5.264 5.264 4.083 1.181 RESID 123 (Q): CA 57.497 57.497 57.865 -0.368 RESID 123 (Q): CB 32.458 32.458 28.857 3.601 RESID 123 (Q): H 8.355 8.355 8.440 -0.085 RESID 124 (F): N 117.848 117.848 119.367 -1.519 RESID 124 (F): HA 5.691 5.691 4.712 0.979 RESID 124 (F): CA 55.477 55.477 57.468 -1.991 RESID 124 (F): CB 43.363 43.363 40.472 2.891 RESID 124 (F): H 7.912 7.912 7.763 0.149 RESID 125 (F): N 116.631 116.631 117.169 -0.538 RESID 125 (F): HA 5.623 5.623 5.515 0.108 RESID 125 (F): CA 54.168 54.168 55.434 -1.266 RESID 125 (F): CB 42.562 42.562 42.664 -0.102 RESID 125 (F): H 9.834 9.834 8.055 1.779 RESID 126 (I): N 118.431 118.431 115.903 2.528 RESID 126 (I): HA 4.790 4.790 5.259 -0.469 RESID 126 (I): CA 60.449 60.449 58.857 1.592 RESID 126 (I): CB 39.959 39.959 41.714 -1.755 RESID 126 (I): H 8.970 8.970 7.867 1.103 RESID 127 (C): N 125.611 125.611 117.657 7.954 RESID 127 (C): HA 4.680 4.680 5.109 -0.429 RESID 127 (C): CA 60.653 60.653 57.519 3.134 RESID 127 (C): CB 28.853 28.853 31.813 -2.960 RESID 127 (C): H 9.444 9.444 8.420 1.024 RESID 128 (T): N 115.119 115.119 122.541 -7.422 RESID 128 (T): HA 4.321 4.321 4.840 -0.519 RESID 128 (T): CA 60.918 60.918 61.312 -0.394 RESID 128 (T): CB 66.905 66.905 68.352 -1.447 RESID 128 (T): H 8.977 8.977 9.177 -0.200 RESID 129 (A): N 123.047 123.047 126.622 -3.575 RESID 129 (A): HA 4.370 4.370 4.161 0.209 RESID 129 (A): CA 50.621 50.621 53.062 -2.441 RESID 129 (A): CB 22.683 22.683 19.178 3.505 RESID 129 (A): H 7.635 7.635 8.497 -0.862 RESID 130 (K): N 120.192 120.192 119.344 0.848 RESID 130 (K): HA 3.790 3.790 4.541 -0.751 RESID 130 (K): CA 58.081 58.081 55.475 2.606 RESID 130 (K): CB 32.873 32.873 34.694 -1.821 RESID 130 (K): H 8.688 8.688 7.588 1.100 RESID 131 (T): N 118.966 118.966 115.422 3.544 RESID 131 (T): HA 3.679 3.679 4.456 -0.777 RESID 131 (T): CA 57.133 57.133 62.555 -5.422 RESID 131 (T): CB 68.850 68.850 69.448 -0.598 RESID 131 (T): H 7.301 7.301 8.350 -1.049 RESID 132 (E): N 124.987 124.987 118.995 5.992 RESID 132 (E): HA 4.117 4.117 4.195 -0.078 RESID 132 (E): CA 59.307 59.307 54.466 4.841 RESID 132 (E): CB 29.049 29.049 31.952 -2.903 RESID 132 (E): H 9.183 9.183 8.057 1.126 RESID 133 (W): N 117.798 117.798 122.515 -4.717 RESID 133 (W): HA 3.398 3.398 4.651 -1.253 RESID 133 (W): CA 58.902 58.902 58.442 0.460 RESID 133 (W): CB 27.073 27.073 29.736 -2.663 RESID 133 (W): H 7.267 7.267 7.635 -0.368 RESID 134 (L): N 119.789 119.789 120.264 -0.475 RESID 134 (L): HA 4.218 4.218 4.115 0.103 RESID 134 (L): CA 54.794 54.794 56.517 -1.723 RESID 134 (L): CB 39.144 39.144 41.296 -2.152 RESID 134 (L): H 6.994 6.994 8.133 -1.139 RESID 135 (D): N 122.293 122.293 119.994 2.299 RESID 135 (D): HA 5.135 5.135 4.674 0.461 RESID 135 (D): CA 55.914 55.914 54.034 1.880 RESID 135 (D): CB 39.594 39.594 39.907 -0.313 RESID 135 (D): H 7.630 7.630 6.666 0.964 RESID 136 (G): N 110.616 110.616 105.977 4.639 RESID 136 (G): CA 45.061 45.061 45.440 -0.379 RESID 136 (G): H 9.316 9.316 7.597 1.719 RESID 137 (K): N 114.952 114.952 119.822 -4.870 RESID 137 (K): HA 4.138 4.138 4.147 -0.009 RESID 137 (K): CA 56.083 56.083 56.064 0.019 RESID 137 (K): H 7.650 7.650 8.221 -0.571 RESID 138 (H): N 119.090 119.090 122.335 -3.245 RESID 138 (H): CA 54.594 54.594 55.195 -0.601 RESID 138 (H): CB 31.953 31.953 29.968 1.985 RESID 138 (H): H 7.610 7.610 8.226 -0.616 RESID 139 (V): N 125.400 125.400 120.933 4.467 RESID 139 (V): HA 3.290 3.290 4.564 -1.274 RESID 139 (V): CA 63.945 63.945 61.756 2.189 RESID 139 (V): CB 31.620 31.620 35.318 -3.698 RESID 139 (V): H 8.520 8.520 8.695 -0.175 RESID 140 (V): N 133.172 133.172 116.600 16.572 RESID 140 (V): HA 4.270 4.270 4.470 -0.200 RESID 140 (V): CA 63.007 63.007 60.472 2.534 RESID 140 (V): CB 31.519 31.519 34.197 -2.678 RESID 140 (V): H 9.754 9.754 8.222 1.532 RESID 141 (F): N 120.233 120.233 120.905 -0.672 RESID 141 (F): HA 5.381 5.381 5.179 0.202 RESID 141 (F): CA 55.965 55.965 57.120 -1.155 RESID 141 (F): CB 42.386 42.386 41.910 0.476 RESID 141 (F): H 7.995 7.995 8.256 -0.261 RESID 142 (G): N 111.971 111.971 110.192 1.779 RESID 142 (G): CA 46.112 46.112 43.482 2.630 RESID 142 (G): H 7.080 7.080 7.678 -0.598 RESID 143 (Q): N 113.946 113.946 116.620 -2.674 RESID 143 (Q): HA 5.004 5.004 4.688 0.316 RESID 143 (Q): CA 53.756 53.756 56.193 -2.437 RESID 143 (Q): H 8.279 8.279 6.904 1.375 RESID 144 (V): N 124.876 124.876 116.824 8.052 RESID 144 (V): HA 3.939 3.939 4.409 -0.470 RESID 144 (V): CA 64.212 64.212 60.753 3.459 RESID 144 (V): CB 32.481 32.481 35.822 -3.341 RESID 144 (V): H 9.252 9.252 7.954 1.298 RESID 145 (V): N 121.603 121.603 121.014 0.589 RESID 145 (V): HA 4.604 4.604 4.116 0.488 RESID 145 (V): CA 61.560 61.560 62.725 -1.165 RESID 145 (V): CB 33.130 33.130 32.532 0.598 RESID 145 (V): H 9.148 9.148 7.992 1.156 RESID 146 (E): N 120.880 120.880 122.752 -1.872 RESID 146 (E): HA 4.686 4.686 4.577 0.109 RESID 146 (E): CA 56.387 56.387 56.775 -0.388 RESID 146 (E): CB 33.504 33.504 30.815 2.689 RESID 146 (E): H 7.928 7.928 8.489 -0.561 RESID 147 (G): N 109.744 109.744 108.025 1.719 RESID 147 (G): CA 46.371 46.371 43.959 2.412 RESID 147 (G): H 8.838 8.838 7.573 1.265 RESID 148 (M): N 121.862 121.862 118.200 3.662 RESID 148 (M): HA 4.578 4.578 4.231 0.347 RESID 148 (M): CA 56.565 56.565 56.453 0.112 RESID 148 (M): H 8.979 8.979 8.592 0.387 RESID 149 (D): N 117.301 117.301 120.308 -3.007 RESID 149 (D): HA 4.316 4.316 4.405 -0.089 RESID 149 (D): CA 57.010 57.010 56.400 0.610 RESID 149 (D): CB 39.035 39.035 39.782 -0.747 RESID 149 (D): H 9.210 9.210 8.165 1.045 RESID 150 (V): N 125.069 125.069 118.569 6.500 RESID 150 (V): HA 3.684 3.684 3.910 -0.226 RESID 150 (V): CA 65.514 65.514 65.450 0.064 RESID 150 (V): CB 31.120 31.120 31.003 0.117 RESID 150 (V): H 7.607 7.607 8.252 -0.645 RESID 151 (V): N 119.588 119.588 120.059 -0.471 RESID 151 (V): HA 3.411 3.411 3.975 -0.564 RESID 151 (V): CA 67.164 67.164 64.375 2.789 RESID 151 (V): CB 30.889 30.889 32.059 -1.170 RESID 151 (V): H 7.363 7.363 7.263 0.100 RESID 152 (K): N 117.662 117.662 121.759 -4.097 RESID 152 (K): HA 4.198 4.198 3.739 0.459 RESID 152 (K): CA 58.629 58.629 61.001 -2.372 RESID 152 (K): CB 31.089 31.089 32.565 -1.476 RESID 152 (K): H 8.279 8.279 8.584 -0.305 RESID 153 (A): N 123.315 123.315 120.814 2.501 RESID 153 (A): HA 4.130 4.130 4.026 0.104 RESID 153 (A): CA 55.346 55.346 55.267 0.079 RESID 153 (A): CB 17.569 17.569 18.567 -0.998 RESID 153 (A): H 7.664 7.664 7.431 0.233 RESID 154 (I): N 120.371 120.371 120.387 -0.016 RESID 154 (I): HA 3.521 3.521 3.981 -0.460 RESID 154 (I): CA 65.190 65.190 64.073 1.117 RESID 154 (I): CB 37.982 37.982 36.995 0.987 RESID 154 (I): H 7.989 7.989 7.588 0.401 RESID 155 (E): N 119.367 119.367 118.077 1.290 RESID 155 (E): HA 3.584 3.584 3.761 -0.177 RESID 155 (E): CA 59.625 59.625 60.184 -0.560 RESID 155 (E): CB 30.922 30.922 29.313 1.609 RESID 155 (E): H 8.423 8.423 7.687 0.736 RESID 156 (K): N 114.011 114.011 119.043 -5.032 RESID 156 (K): HA 4.105 4.105 4.063 0.042 RESID 156 (K): CA 58.383 58.383 58.572 -0.189 RESID 156 (K): CB 32.791 32.791 33.050 -0.259 RESID 156 (K): H 7.310 7.310 7.307 0.003 RESID 157 (V): N 109.681 109.681 118.473 -8.792 RESID 157 (V): HA 4.841 4.841 3.894 0.947 RESID 157 (V): CA 60.325 60.325 64.999 -4.674 RESID 157 (V): CB 31.720 31.720 31.672 0.048 RESID 157 (V): H 7.770 7.770 8.331 -0.561 RESID 158 (G): N 107.458 107.458 101.801 5.657 RESID 158 (G): CA 44.331 44.331 45.270 -0.939 RESID 158 (G): H 7.670 7.670 7.498 0.172 RESID 159 (S): N 109.688 109.688 115.187 -5.499 RESID 159 (S): HA 4.825 4.825 4.420 0.405 RESID 159 (S): CA 57.999 57.999 57.983 0.016 RESID 159 (S): H 8.157 8.157 7.601 0.556 RESID 160 (S): N 117.254 117.254 113.649 3.605 RESID 160 (S): HA 4.307 4.307 4.736 -0.429 RESID 160 (S): CA 62.054 62.054 57.162 4.892 RESID 160 (S): CB 62.590 62.590 65.371 -2.781 RESID 160 (S): H 9.236 9.236 8.118 1.118 RESID 161 (S): N 112.921 112.921 117.694 -4.773 RESID 161 (S): HA 4.460 4.460 4.247 0.213 RESID 161 (S): CA 59.109 59.109 61.743 -2.634 RESID 161 (S): CB 64.508 64.508 62.952 1.556 RESID 161 (S): H 7.984 7.984 8.859 -0.875 RESID 162 (G): N 113.398 113.398 108.478 4.920 RESID 162 (G): CA 44.653 44.653 46.148 -1.494 RESID 162 (G): H 8.134 8.134 7.622 0.512 RESID 163 (R): N 119.560 119.560 120.177 -0.617 RESID 163 (R): HA 4.400 4.400 4.163 0.237 RESID 163 (R): CA 56.842 56.842 55.835 1.007 RESID 163 (R): H 7.347 7.347 8.051 -0.704 RESID 164 (T): N 115.715 115.715 113.957 1.758 RESID 164 (T): HA 5.132 5.132 4.685 0.447 RESID 164 (T): CA 59.491 59.491 60.090 -0.599 RESID 164 (T): CB 70.652 70.652 71.622 -0.970 RESID 164 (T): H 8.752 8.752 7.692 1.060 RESID 165 (A): N 125.138 125.138 123.548 1.590 RESID 165 (A): HA 4.240 4.240 4.445 -0.205 RESID 165 (A): CA 53.464 53.464 51.779 1.685 RESID 165 (A): CB 19.776 19.776 19.585 0.191 RESID 165 (A): H 9.426 9.426 8.389 1.037 RESID 166 (K): N 112.607 112.607 124.419 -11.812 RESID 166 (K): HA 4.504 4.504 4.106 0.398 RESID 166 (K): CA 53.398 53.398 58.623 -5.225 RESID 166 (K): CB 38.560 38.560 32.769 5.791 RESID 166 (K): H 7.267 7.267 8.199 -0.932 RESID 167 (K): N 120.513 120.513 118.121 2.392 RESID 167 (K): HA 4.061 4.061 4.483 -0.422 RESID 167 (K): CA 57.855 57.855 54.660 3.195 RESID 167 (K): CB 32.998 32.998 34.183 -1.185 RESID 167 (K): H 8.713 8.713 7.771 0.942 RESID 168 (V): N 132.743 132.743 120.823 11.920 RESID 168 (V): HA 4.884 4.884 4.020 0.864 RESID 168 (V): CA 62.093 62.093 62.867 -0.775 RESID 168 (V): CB 33.166 33.166 32.369 0.797 RESID 168 (V): H 9.300 9.300 8.398 0.902 RESID 169 (V): N 127.043 127.043 125.037 2.006 RESID 169 (V): HA 4.527 4.527 4.953 -0.426 RESID 169 (V): CA 61.389 61.389 61.079 0.310 RESID 169 (V): CB 36.611 36.611 33.714 2.897 RESID 169 (V): H 8.498 8.498 8.425 0.073 RESID 170 (V): N 127.030 127.030 125.886 1.144 RESID 170 (V): HA 4.150 4.150 4.826 -0.676 RESID 170 (V): CA 61.342 61.342 60.568 0.774 RESID 170 (V): CB 29.876 29.876 36.118 -6.242 RESID 170 (V): H 8.654 8.654 8.095 0.559 RESID 171 (E): N 131.339 131.339 123.373 7.966 RESID 171 (E): HA 4.130 4.130 4.868 -0.738 RESID 171 (E): CA 57.890 57.890 55.867 2.023 RESID 171 (E): CB 29.594 29.594 29.445 0.149 RESID 171 (E): H 8.799 8.799 8.446 0.353 RESID 172 (D): N 112.112 112.112 127.447 -15.335 RESID 172 (D): HA 4.869 4.869 4.455 0.414 RESID 172 (D): CA 52.927 52.927 56.365 -3.438 RESID 172 (D): CB 43.913 43.913 41.428 2.485 RESID 172 (D): H 8.134 8.134 9.098 -0.964 RESID 173 (C): N 115.570 115.570 113.914 1.656 RESID 173 (C): HA 4.709 4.709 4.649 0.060 RESID 173 (C): CA 55.263 55.263 58.875 -3.612 RESID 173 (C): CB 31.551 31.551 31.545 0.006 RESID 173 (C): H 8.819 8.819 7.510 1.309 RESID 174 (G): N 103.485 103.485 109.961 -6.476 RESID 174 (G): CA 45.524 45.524 42.638 2.886 RESID 174 (G): H 6.757 6.757 8.547 -1.790 RESID 175 (Q): N 121.005 121.005 122.128 -1.123 RESID 175 (Q): HA 5.044 5.044 4.336 0.708 RESID 175 (Q): CA 54.865 54.865 55.484 -0.619 RESID 175 (Q): H 9.149 9.149 7.160 1.989 RESID 176 (L): N 127.098 127.098 121.771 5.327 RESID 176 (L): HA 4.579 4.579 4.625 -0.046 RESID 176 (L): CA 55.403 55.403 53.192 2.211 RESID 176 (L): CB 43.872 43.872 43.479 0.393 RESID 176 (L): H 9.093 9.093 8.245 0.848 RESID 177 (S): N 120.707 120.707 123.480 -2.773 RESID 177 (S): HA 4.270 4.270 4.472 -0.202 RESID 177 (S): CA 60.298 60.298 59.810 0.488 RESID 177 (S): CB 64.203 64.203 63.795 0.408 RESID 177 (S): H 8.238 8.238 8.812 -0.574 N HA C CA CB H RESID 3 (T): -2.945 ----- ----- -0.310 0.003 -0.525 RESID 7 (P): ----- -0.353 ----- 2.748 0.793 ----- RESID 8 (N): ----- ----- ----- -0.607 -0.883 ----- RESID 9 (P): ----- 0.234 ----- 0.538 1.368 ----- RESID 10 (R): ----- 1.306 ----- -1.579 2.692 ----- RESID 11 (V): -4.135 0.772 ----- -3.105 0.228 0.998 RESID 12 (F): -6.910 0.949 ----- -0.518 0.605 0.453 RESID 13 (F): -7.471 -0.136 ----- -1.972 1.802 1.204 RESID 14 (D): 5.728 0.463 ----- 2.160 -2.857 0.527 RESID 15 (M): -3.665 0.833 ----- -3.551 -2.698 0.094 RESID 16 (S): -3.715 0.316 ----- -1.704 -0.440 1.560 RESID 17 (V): -0.304 0.044 ----- -0.221 -0.842 0.448 RESID 18 (G): 12.877 ----- ----- 5.604 ----- 0.933 RESID 19 (G): -11.107 ----- ----- -2.106 ----- 0.614 RESID 20 (Q): -3.028 ----- ----- -3.557 ----- -1.018 RESID 21 (P): ----- -0.727 ----- 4.893 -0.792 ----- RESID 22 (A): ----- 0.422 ----- -0.835 1.156 ----- RESID 23 (G): -7.446 ----- ----- -1.392 ----- -0.820 RESID 24 (R): 2.069 1.154 ----- -1.629 ----- 0.542 RESID 25 (I): 6.671 -0.198 ----- 0.594 0.395 1.188 RESID 26 (V): 5.644 0.581 ----- 0.144 -1.900 0.707 RESID 27 (M): 1.415 0.032 ----- -0.292 2.676 1.344 RESID 28 (E): -2.336 -0.039 ----- -1.025 -1.103 -0.215 RESID 29 (L): -0.631 0.266 ----- -1.501 -0.736 -0.201 RESID 30 (F): -0.520 0.482 ----- -3.607 -5.048 0.952 RESID 31 (A): 6.675 -0.659 ----- 3.620 -1.062 0.721 RESID 32 (D): -12.807 -0.360 ----- -0.841 -1.510 -0.390 RESID 33 (T): 2.263 0.228 ----- 0.106 2.115 -0.850 RESID 34 (T): -0.889 0.361 ----- -7.918 0.047 0.253 RESID 35 (P): ----- -0.539 ----- 6.040 -1.604 ----- RESID 36 (R): ----- -0.216 ----- 1.709 -0.783 ----- RESID 37 (T): 11.404 -0.095 ----- 2.015 1.311 1.715 RESID 38 (A): 3.158 0.120 ----- -0.563 0.085 1.220 RESID 39 (E): -2.971 0.374 ----- -1.650 -0.739 0.090 RESID 40 (N): -0.324 -0.314 ----- 0.664 2.067 -1.643 RESID 41 (F): -1.814 -0.001 ----- 1.225 1.709 -0.805 RESID 42 (R): 0.036 -0.345 ----- 1.832 -0.304 1.762 RESID 43 (A): -4.917 0.373 ----- -1.523 -0.557 -0.241 RESID 44 (L): 1.154 -0.307 ----- -0.810 -0.369 -0.103 RESID 45 (C): 2.320 -0.515 ----- 1.943 0.724 0.258 RESID 46 (T): -3.722 0.542 ----- -3.296 0.469 -0.695 RESID 47 (G): 5.245 ----- ----- -1.714 ----- -0.120 RESID 48 (E): -5.942 0.163 ----- 1.112 ----- -0.610 RESID 49 (K): 0.396 0.399 ----- -3.891 -1.748 1.484 RESID 50 (G): 1.112 ----- ----- 0.737 ----- -0.946 RESID 51 (T): 7.871 -0.029 ----- 1.577 ----- 1.386 RESID 52 (G): 1.420 ----- ----- -2.089 ----- 0.091 RESID 53 (R): 1.899 -0.124 ----- 3.016 ----- 2.368 RESID 54 (S): -5.158 0.135 ----- -1.008 0.816 0.461 RESID 55 (G): 3.506 ----- ----- -0.541 ----- 0.015 RESID 56 (K): -1.936 ----- ----- -3.252 ----- 0.241 RESID 57 (P): ----- -0.485 ----- 2.366 -1.066 ----- RESID 58 (L): ----- -0.613 ----- -2.429 -3.219 ----- RESID 59 (H): -1.836 0.878 ----- -4.032 4.501 -2.028 RESID 60 (Y): 2.396 -0.318 ----- -0.073 -1.079 1.294 RESID 61 (K): 4.478 -1.116 ----- 2.610 -0.766 -3.115 RESID 62 (D): 2.814 -0.479 ----- 2.136 -1.783 1.269 RESID 63 (S): 0.490 0.366 ----- -0.838 3.199 -0.548 RESID 64 (S): 1.072 1.264 ----- -1.401 1.323 1.485 RESID 65 (F): 2.626 0.370 ----- -0.599 -4.239 0.136 RESID 66 (H): -2.831 0.153 ----- 0.139 1.634 -1.686 RESID 67 (R): -3.549 0.946 ----- -4.097 2.011 -1.530 RESID 68 (V): 15.196 -0.140 ----- 1.232 0.477 1.644 RESID 69 (I): 11.868 0.440 ----- -1.211 -0.907 0.784 RESID 70 (P): ----- -0.648 ----- 3.072 -3.297 ----- RESID 71 (G): ----- ----- ----- 0.719 ----- ----- RESID 72 (F): -4.969 0.987 ----- -1.708 ----- -0.892 RESID 73 (M): -7.417 0.471 ----- -0.813 -0.270 0.628 RESID 74 (C): 1.608 -0.152 ----- -1.694 -0.949 0.620 RESID 75 (Q): 4.715 0.485 ----- -1.320 0.167 0.716 RESID 76 (G): -6.789 ----- ----- 0.852 ----- -1.124 RESID 77 (G): -7.569 ----- ----- 3.097 ----- 1.458 RESID 78 (D): 6.469 -0.325 ----- -1.032 ----- 2.006 RESID 79 (F): -2.508 0.527 ----- -1.447 -0.977 -1.314 RESID 80 (T): -4.284 0.716 ----- -1.721 0.449 -0.493 RESID 81 (A): 7.938 0.868 ----- -1.048 2.211 1.872 RESID 82 (G): -2.171 ----- ----- 0.758 ----- 0.028 RESID 83 (N): -5.144 0.295 ----- -1.619 ----- -1.216 RESID 84 (G): 1.282 ----- ----- 0.124 ----- 1.471 RESID 85 (T): -0.780 0.493 ----- 0.299 ----- -0.062 RESID 86 (G): 7.477 ----- ----- -0.651 ----- 0.627 RESID 87 (G): -0.215 ----- ----- -0.684 ----- 0.925 RESID 88 (E): -1.779 0.460 ----- 0.046 ----- -0.871 RESID 89 (S): 1.082 0.601 ----- -0.771 4.470 0.102 RESID 90 (I): -10.574 -0.482 ----- 3.412 -3.068 0.279 RESID 91 (Y): 0.656 0.492 ----- -3.265 0.379 -0.595 RESID 92 (G): -1.049 ----- ----- -1.782 ----- -0.544 RESID 93 (A): 4.172 0.194 ----- 2.025 ----- 0.145 RESID 94 (K): -5.245 0.713 ----- -0.950 1.174 0.094 RESID 95 (F): -3.395 0.410 ----- -2.259 2.612 0.739 RESID 96 (A): 0.283 -0.699 ----- 2.166 -1.262 0.958 RESID 97 (D): -1.025 -0.504 ----- 1.154 -0.978 0.268 RESID 98 (E): 9.802 -0.750 ----- 3.636 1.446 0.826 RESID 99 (N): -14.401 -0.479 ----- -1.818 0.413 -1.823 RESID 100 (F): -4.288 1.210 ----- -1.555 -1.530 0.255 RESID 101 (I): -4.301 -0.807 ----- 4.580 -0.317 -0.530 RESID 102 (K): -3.702 0.347 ----- -2.855 0.016 0.619 RESID 103 (K): 0.110 0.573 ----- -2.304 1.821 0.131 RESID 104 (H): 2.252 -0.342 ----- 3.018 -5.984 2.606 RESID 105 (T): -5.204 -0.370 ----- 1.269 2.656 -1.358 RESID 106 (G): -1.858 ----- ----- 0.119 ----- -0.178 RESID 107 (P): ----- -0.764 ----- 1.566 ----- ----- RESID 108 (G): ----- ----- ----- 0.763 ----- ----- RESID 109 (I): 0.903 0.151 ----- -2.076 ----- -1.811 RESID 110 (L): 7.676 0.388 ----- 1.284 -0.564 0.074 RESID 111 (S): -3.002 0.852 ----- -2.231 3.152 0.449 RESID 112 (M): 1.899 0.240 ----- 0.253 -3.170 0.865 RESID 113 (A): 0.066 -0.589 ----- 0.134 -0.803 -0.438 RESID 114 (N): -6.689 -0.325 ----- 0.506 1.211 -0.885 RESID 115 (A): 0.231 0.163 ----- -0.932 -2.035 0.388 RESID 116 (G): -2.196 ----- ----- -3.020 ----- -0.610 RESID 117 (P): ----- -0.199 ----- 2.278 ----- ----- RESID 118 (N): ----- -0.665 ----- 1.143 -2.154 ----- RESID 119 (T): -0.804 0.609 ----- -3.364 1.694 1.586 RESID 120 (N): 1.018 -0.621 ----- 3.504 -2.407 -0.453 RESID 121 (G): -4.098 ----- ----- 1.172 ----- 0.676 RESID 122 (S): -0.501 0.062 ----- 0.262 ----- -0.408 RESID 123 (Q): 2.874 1.181 ----- -0.368 3.601 -0.085 RESID 124 (F): -1.519 0.979 ----- -1.991 2.891 0.149 RESID 125 (F): -0.538 0.108 ----- -1.266 -0.102 1.779 RESID 126 (I): 2.528 -0.469 ----- 1.592 -1.755 1.103 RESID 127 (C): 7.954 -0.429 ----- 3.134 -2.960 1.024 RESID 128 (T): -7.422 -0.519 ----- -0.394 -1.447 -0.200 RESID 129 (A): -3.575 0.209 ----- -2.441 3.505 -0.862 RESID 130 (K): 0.848 -0.751 ----- 2.606 -1.821 1.100 RESID 131 (T): 3.544 -0.777 ----- -5.422 -0.598 -1.049 RESID 132 (E): 5.992 -0.078 ----- 4.841 -2.903 1.126 RESID 133 (W): -4.717 -1.253 ----- 0.460 -2.663 -0.368 RESID 134 (L): -0.475 0.103 ----- -1.723 -2.152 -1.139 RESID 135 (D): 2.299 0.461 ----- 1.880 -0.313 0.964 RESID 136 (G): 4.639 ----- ----- -0.379 ----- 1.719 RESID 137 (K): -4.870 -0.009 ----- 0.019 ----- -0.571 RESID 138 (H): -3.245 ----- ----- -0.601 1.985 -0.616 RESID 139 (V): 4.467 -1.274 ----- 2.189 -3.698 -0.175 RESID 140 (V): 16.572 -0.200 ----- 2.534 -2.678 1.532 RESID 141 (F): -0.672 0.202 ----- -1.155 0.476 -0.261 RESID 142 (G): 1.779 ----- ----- 2.630 ----- -0.598 RESID 143 (Q): -2.674 0.316 ----- -2.437 ----- 1.375 RESID 144 (V): 8.052 -0.470 ----- 3.459 -3.341 1.298 RESID 145 (V): 0.589 0.488 ----- -1.165 0.598 1.156 RESID 146 (E): -1.872 0.109 ----- -0.388 2.689 -0.561 RESID 147 (G): 1.719 ----- ----- 2.412 ----- 1.265 RESID 148 (M): 3.662 0.347 ----- 0.112 ----- 0.387 RESID 149 (D): -3.007 -0.089 ----- 0.610 -0.747 1.045 RESID 150 (V): 6.500 -0.226 ----- 0.064 0.117 -0.645 RESID 151 (V): -0.471 -0.564 ----- 2.789 -1.170 0.100 RESID 152 (K): -4.097 0.459 ----- -2.372 -1.476 -0.305 RESID 153 (A): 2.501 0.104 ----- 0.079 -0.998 0.233 RESID 154 (I): -0.016 -0.460 ----- 1.117 0.987 0.401 RESID 155 (E): 1.290 -0.177 ----- -0.560 1.609 0.736 RESID 156 (K): -5.032 0.042 ----- -0.189 -0.259 0.003 RESID 157 (V): -8.792 0.947 ----- -4.674 0.048 -0.561 RESID 158 (G): 5.657 ----- ----- -0.939 ----- 0.172 RESID 159 (S): -5.499 0.405 ----- 0.016 ----- 0.556 RESID 160 (S): 3.605 -0.429 ----- 4.892 -2.781 1.118 RESID 161 (S): -4.773 0.213 ----- -2.634 1.556 -0.875 RESID 162 (G): 4.920 ----- ----- -1.494 ----- 0.512 RESID 163 (R): -0.617 0.237 ----- 1.007 ----- -0.704 RESID 164 (T): 1.758 0.447 ----- -0.599 -0.970 1.060 RESID 165 (A): 1.590 -0.205 ----- 1.685 0.191 1.037 RESID 166 (K): -11.812 0.398 ----- -5.225 5.791 -0.932 RESID 167 (K): 2.392 -0.422 ----- 3.195 -1.185 0.942 RESID 168 (V): 11.920 0.864 ----- -0.775 0.797 0.902 RESID 169 (V): 2.006 -0.426 ----- 0.310 2.897 0.073 RESID 170 (V): 1.144 -0.676 ----- 0.774 -6.242 0.559 RESID 171 (E): 7.966 -0.738 ----- 2.023 0.149 0.353 RESID 172 (D): -15.335 0.414 ----- -3.438 2.485 -0.964 RESID 173 (C): 1.656 0.060 ----- -3.612 0.006 1.309 RESID 174 (G): -6.476 ----- ----- 2.886 ----- -1.790 RESID 175 (Q): -1.123 0.708 ----- -0.619 ----- 1.989 RESID 176 (L): 5.327 -0.046 ----- 2.211 0.393 0.848 RESID 177 (S): -2.773 -0.202 ----- 0.488 0.408 -0.574 DATA CS_STAT_INFO N RMS: 5.319 ppm Count: 157 Average Difference: 0.049 +/- 5.336 ppm DATA CS_STAT_INFO HA RMS: 0.599 ppm Count: 191 Average Difference: -0.010 +/- 0.600 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: 2.268 ppm Count: 173 Average Difference: 0.097 +/- 2.272 ppm DATA CS_STAT_INFO CB RMS: 2.078 ppm Count: 126 Average Difference: 0.160 +/- 2.080 ppm DATA CS_STAT_INFO HN RMS: 1.007 ppm Count: 157 Average Difference: -0.219 +/- 0.986 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (F): N 122.249 122.249 119.856 2.393 RESID 2 (F): HA 4.730 4.730 4.500 0.231 RESID 2 (F): CA 57.735 57.735 58.898 -1.163 RESID 2 (F): CB 39.793 39.793 39.268 0.525 RESID 2 (F): H 8.379 8.379 8.111 0.268 RESID 3 (T): N 117.496 117.496 112.461 5.035 RESID 3 (T): CA 61.631 61.631 60.547 1.084 RESID 3 (T): CB 69.982 69.982 70.392 -0.410 RESID 3 (T): H 8.086 8.086 7.114 0.973 RESID 7 (P): HA 4.425 4.425 4.674 -0.249 RESID 7 (P): CA 62.500 62.500 60.840 1.660 RESID 7 (P): CB 32.050 32.050 31.287 0.763 RESID 8 (N): CA 51.400 51.400 52.554 -1.154 RESID 8 (N): CB 38.100 38.100 39.163 -1.063 RESID 9 (P): HA 4.750 4.750 4.462 0.288 RESID 9 (P): CA 63.016 63.016 62.268 0.748 RESID 9 (P): CB 33.320 33.320 31.874 1.446 RESID 10 (R): HA 5.639 5.639 4.303 1.336 RESID 10 (R): CA 54.672 54.672 56.093 -1.421 RESID 10 (R): CB 33.705 33.705 30.954 2.751 RESID 11 (V): N 115.123 115.123 119.678 -4.555 RESID 11 (V): HA 5.320 5.320 4.497 0.823 RESID 11 (V): CA 58.338 58.338 61.356 -3.018 RESID 11 (V): CB 35.714 35.714 35.099 0.615 RESID 11 (V): H 9.151 9.151 8.389 0.762 RESID 12 (F): N 116.080 116.080 122.719 -6.639 RESID 12 (F): HA 6.130 6.130 5.164 0.966 RESID 12 (F): CA 55.550 55.550 55.588 -0.038 RESID 12 (F): CB 44.022 44.022 42.562 1.460 RESID 12 (F): H 8.662 8.662 8.031 0.631 RESID 13 (F): N 116.177 116.177 122.456 -6.279 RESID 13 (F): HA 5.342 5.342 5.364 -0.022 RESID 13 (F): CA 53.220 53.220 55.274 -2.054 RESID 13 (F): CB 43.845 43.845 41.843 2.002 RESID 13 (F): H 8.961 8.961 7.570 1.391 RESID 14 (D): N 124.431 124.431 119.247 5.184 RESID 14 (D): HA 5.481 5.481 4.959 0.522 RESID 14 (D): CA 54.813 54.813 52.659 2.154 RESID 14 (D): CB 41.831 41.831 44.013 -2.182 RESID 14 (D): H 9.212 9.212 8.651 0.561 RESID 15 (M): N 118.594 118.594 121.940 -3.346 RESID 15 (M): HA 5.726 5.726 4.940 0.786 RESID 15 (M): CA 52.013 52.013 55.449 -3.436 RESID 15 (M): CB 31.692 31.692 34.182 -2.490 RESID 15 (M): H 8.683 8.683 8.273 0.410 RESID 16 (S): N 118.039 118.039 118.516 -0.477 RESID 16 (S): HA 5.123 5.123 5.161 -0.038 RESID 16 (S): CA 56.684 56.684 57.521 -0.837 RESID 16 (S): CB 65.897 65.897 67.680 -1.783 RESID 16 (S): H 9.728 9.728 8.216 1.512 RESID 17 (V): N 120.337 120.337 119.604 0.733 RESID 17 (V): HA 4.718 4.718 4.805 -0.087 RESID 17 (V): CA 61.450 61.450 60.815 0.635 RESID 17 (V): CB 34.587 34.587 35.217 -0.630 RESID 17 (V): H 8.633 8.633 8.376 0.257 RESID 18 (G): N 118.094 118.094 103.043 15.051 RESID 18 (G): CA 47.383 47.383 41.666 5.716 RESID 18 (G): H 9.764 9.764 8.867 0.897 RESID 19 (G): N 105.454 105.454 115.940 -10.486 RESID 19 (G): CA 44.888 44.888 46.477 -1.589 RESID 19 (G): H 9.266 9.266 8.912 0.354 RESID 20 (Q): N 118.974 118.974 115.964 3.010 RESID 20 (Q): CA 52.016 52.016 55.528 -3.512 RESID 20 (Q): H 7.397 7.397 8.266 -0.869 RESID 21 (P): HA 4.271 4.271 4.913 -0.642 RESID 21 (P): CA 64.150 64.150 59.992 4.158 RESID 21 (P): CB 32.087 32.087 31.934 0.153 RESID 22 (A): HA 4.678 4.678 4.185 0.493 RESID 22 (A): CA 51.291 51.291 52.416 -1.125 RESID 22 (A): CB 21.050 21.050 19.647 1.403 RESID 23 (G): N 105.987 105.987 113.060 -7.073 RESID 23 (G): CA 44.068 44.068 45.175 -1.107 RESID 23 (G): H 7.679 7.679 8.626 -0.947 RESID 24 (R): N 119.803 119.803 119.187 0.616 RESID 24 (R): HA 5.618 5.618 4.456 1.162 RESID 24 (R): CA 54.707 54.707 56.116 -1.409 RESID 24 (R): H 8.166 8.166 7.806 0.360 RESID 25 (I): N 125.907 125.907 119.300 6.607 RESID 25 (I): HA 4.610 4.610 4.525 0.085 RESID 25 (I): CA 60.707 60.707 60.678 0.029 RESID 25 (I): CB 41.638 41.638 40.328 1.310 RESID 25 (I): H 9.465 9.465 8.245 1.220 RESID 26 (V): N 126.667 126.667 123.169 3.498 RESID 26 (V): HA 4.972 4.972 4.360 0.612 RESID 26 (V): CA 61.542 61.542 61.654 -0.112 RESID 26 (V): CB 33.449 33.449 34.340 -0.891 RESID 26 (V): H 8.912 8.912 8.296 0.616 RESID 27 (M): N 127.395 127.395 126.969 0.426 RESID 27 (M): HA 4.899 4.899 4.846 0.053 RESID 27 (M): CA 54.199 54.199 54.660 -0.461 RESID 27 (M): CB 36.901 36.901 35.348 1.553 RESID 27 (M): H 9.502 9.502 8.023 1.479 RESID 28 (E): N 123.887 123.887 125.076 -1.189 RESID 28 (E): HA 4.917 4.917 4.911 0.006 RESID 28 (E): CA 54.395 54.395 55.399 -1.004 RESID 28 (E): CB 32.923 32.923 34.397 -1.474 RESID 28 (E): H 8.896 8.896 8.663 0.233 RESID 29 (L): N 122.571 122.571 122.395 0.176 RESID 29 (L): HA 4.752 4.752 4.479 0.273 RESID 29 (L): CA 51.900 51.900 53.482 -1.582 RESID 29 (L): CB 43.834 43.834 44.391 -0.557 RESID 29 (L): H 8.281 8.281 8.168 0.113 RESID 30 (F): N 124.012 124.012 124.656 -0.644 RESID 30 (F): HA 5.112 5.112 4.667 0.445 RESID 30 (F): CA 52.997 52.997 56.678 -3.681 RESID 30 (F): CB 35.052 35.052 39.916 -4.864 RESID 30 (F): H 9.124 9.124 7.870 1.254 RESID 31 (A): N 131.163 131.163 124.469 6.694 RESID 31 (A): HA 3.890 3.890 4.474 -0.584 RESID 31 (A): CA 54.679 54.679 51.427 3.252 RESID 31 (A): CB 18.692 18.692 19.518 -0.826 RESID 31 (A): H 8.549 8.549 7.990 0.559 RESID 32 (D): N 113.866 113.866 126.529 -12.663 RESID 32 (D): HA 4.270 4.270 4.540 -0.270 RESID 32 (D): CA 55.214 55.214 56.689 -1.475 RESID 32 (D): CB 39.528 39.528 40.991 -1.463 RESID 32 (D): H 8.624 8.624 8.963 -0.339 RESID 33 (T): N 114.350 114.350 111.123 3.227 RESID 33 (T): HA 4.410 4.410 4.196 0.214 RESID 33 (T): CA 64.778 64.778 64.301 0.477 RESID 33 (T): CB 70.914 70.914 67.648 3.266 RESID 33 (T): H 7.713 7.713 8.324 -0.611 RESID 34 (T): N 111.150 111.150 115.217 -4.067 RESID 34 (T): HA 4.550 4.550 4.199 0.351 RESID 34 (T): CA 57.488 57.488 64.499 -7.011 RESID 34 (T): CB 69.615 69.615 69.352 0.263 RESID 34 (T): H 8.672 8.672 8.227 0.445 RESID 35 (P): HA 4.490 4.490 5.329 -0.839 RESID 35 (P): CA 66.051 66.051 60.106 5.945 RESID 35 (P): CB 31.400 31.400 32.953 -1.553 RESID 36 (R): HA 4.048 4.048 4.423 -0.375 RESID 36 (R): CA 60.075 60.075 58.234 1.841 RESID 36 (R): CB 29.640 29.640 30.824 -1.184 RESID 37 (T): N 123.190 123.190 111.081 12.109 RESID 37 (T): HA 4.051 4.051 4.176 -0.125 RESID 37 (T): CA 67.405 67.405 65.684 1.721 RESID 37 (T): CB 68.938 68.938 67.881 1.057 RESID 37 (T): H 10.152 10.152 8.677 1.475 RESID 38 (A): N 125.206 125.206 123.132 2.074 RESID 38 (A): HA 4.140 4.140 4.093 0.047 RESID 38 (A): CA 55.748 55.748 56.668 -0.920 RESID 38 (A): CB 18.579 18.579 18.787 -0.208 RESID 38 (A): H 9.031 9.031 7.997 1.034 RESID 39 (E): N 117.656 117.656 121.083 -3.427 RESID 39 (E): HA 4.528 4.528 4.229 0.299 RESID 39 (E): CA 58.126 58.126 59.749 -1.623 RESID 39 (E): CB 28.429 28.429 28.985 -0.556 RESID 39 (E): H 8.031 8.031 8.063 -0.032 RESID 40 (N): N 115.188 115.188 117.689 -2.501 RESID 40 (N): HA 4.006 4.006 4.413 -0.407 RESID 40 (N): CA 56.750 56.750 56.185 0.565 RESID 40 (N): CB 40.005 40.005 38.410 1.595 RESID 40 (N): H 7.122 7.122 7.964 -0.842 RESID 41 (F): N 117.401 117.401 119.921 -2.520 RESID 41 (F): HA 4.080 4.080 4.116 -0.036 RESID 41 (F): CA 61.836 61.836 60.796 1.040 RESID 41 (F): CB 40.068 40.068 38.652 1.416 RESID 41 (F): H 6.997 6.997 7.648 -0.651 RESID 42 (R): N 118.815 118.815 119.380 -0.565 RESID 42 (R): HA 3.663 3.663 4.428 -0.764 RESID 42 (R): CA 60.544 60.544 59.582 0.962 RESID 42 (R): CB 30.322 30.322 30.509 -0.187 RESID 42 (R): H 8.964 8.964 7.634 1.330 RESID 43 (A): N 118.326 118.326 123.859 -5.533 RESID 43 (A): HA 4.130 4.130 3.898 0.232 RESID 43 (A): CA 54.383 54.383 55.795 -1.412 RESID 43 (A): CB 18.368 18.368 19.049 -0.681 RESID 43 (A): H 8.557 8.557 8.817 -0.260 RESID 44 (L): N 122.443 122.443 119.924 2.519 RESID 44 (L): HA 3.850 3.850 4.201 -0.351 RESID 44 (L): CA 56.788 56.788 57.963 -1.175 RESID 44 (L): CB 41.023 41.023 41.372 -0.349 RESID 44 (L): H 7.919 7.919 8.269 -0.350 RESID 45 (C): N 119.003 119.003 116.867 2.136 RESID 45 (C): HA 3.531 3.531 4.477 -0.946 RESID 45 (C): CA 63.917 63.917 62.073 1.844 RESID 45 (C): CB 27.008 27.008 26.781 0.227 RESID 45 (C): H 7.877 7.877 7.697 0.180 RESID 46 (T): N 107.776 107.776 112.849 -5.073 RESID 46 (T): HA 4.423 4.423 4.195 0.228 RESID 46 (T): CA 62.810 62.810 65.852 -3.042 RESID 46 (T): CB 69.512 69.512 68.936 0.576 RESID 46 (T): H 7.810 7.810 8.797 -0.987 RESID 47 (G): N 110.328 110.328 109.976 0.352 RESID 47 (G): CA 44.979 44.979 49.281 -4.302 RESID 47 (G): H 8.021 8.021 8.351 -0.330 RESID 48 (E): N 116.816 116.816 119.176 -2.360 RESID 48 (E): HA 4.129 4.129 3.880 0.249 RESID 48 (E): CA 58.071 58.071 56.639 1.433 RESID 48 (E): H 7.919 7.919 8.413 -0.494 RESID 49 (K): N 119.454 119.454 120.948 -1.494 RESID 49 (K): HA 4.296 4.296 4.031 0.265 RESID 49 (K): CA 54.513 54.513 58.268 -3.755 RESID 49 (K): CB 30.539 30.539 32.037 -1.498 RESID 49 (K): H 9.267 9.267 8.092 1.175 RESID 50 (G): N 106.177 106.177 107.166 -0.989 RESID 50 (G): CA 45.984 45.984 45.897 0.087 RESID 50 (G): H 7.395 7.395 7.647 -0.252 RESID 51 (T): N 120.885 120.885 111.799 9.086 RESID 51 (T): HA 4.137 4.137 4.258 -0.121 RESID 51 (T): CA 62.895 62.895 61.340 1.555 RESID 51 (T): H 8.619 8.619 7.607 1.012 RESID 52 (G): N 112.534 112.534 111.106 1.428 RESID 52 (G): CA 44.276 44.276 45.876 -1.600 RESID 52 (G): H 8.441 8.441 8.359 0.082 RESID 53 (R): N 125.747 125.747 123.633 2.114 RESID 53 (R): HA 4.086 4.086 4.087 -0.001 RESID 53 (R): CA 58.689 58.689 56.459 2.229 RESID 53 (R): H 10.615 10.615 8.026 2.589 RESID 54 (S): N 113.827 113.827 114.502 -0.675 RESID 54 (S): HA 4.273 4.273 4.204 0.069 RESID 54 (S): CA 59.476 59.476 59.933 -0.457 RESID 54 (S): CB 64.099 64.099 63.264 0.835 RESID 54 (S): H 9.261 9.261 8.432 0.829 RESID 55 (G): N 108.891 108.891 103.089 5.802 RESID 55 (G): CA 45.106 45.106 45.313 -0.207 RESID 55 (G): H 7.867 7.867 7.812 0.055 RESID 56 (K): N 119.787 119.787 121.580 -1.793 RESID 56 (K): CA 52.579 52.579 56.477 -3.898 RESID 56 (K): H 7.702 7.702 8.087 -0.385 RESID 57 (P): HA 4.170 4.170 4.530 -0.360 RESID 57 (P): CA 63.485 63.485 61.601 1.884 RESID 57 (P): CB 32.245 32.245 32.105 0.140 RESID 58 (L): HA 3.663 3.663 4.100 -0.437 RESID 58 (L): CA 52.558 52.558 54.681 -2.123 RESID 58 (L): CB 39.107 39.107 42.087 -2.980 RESID 59 (H): N 122.575 122.575 125.252 -2.677 RESID 59 (H): HA 5.292 5.292 4.113 1.179 RESID 59 (H): CA 51.334 51.334 55.286 -3.952 RESID 59 (H): CB 35.571 35.571 28.090 7.481 RESID 59 (H): H 6.567 6.567 8.105 -1.538 RESID 60 (Y): N 120.655 120.655 119.417 1.238 RESID 60 (Y): HA 4.525 4.525 4.729 -0.204 RESID 60 (Y): CA 57.055 57.055 56.888 0.168 RESID 60 (Y): CB 38.500 38.500 41.933 -3.433 RESID 60 (Y): H 8.266 8.266 7.840 0.426 RESID 61 (K): N 125.243 125.243 119.456 5.787 RESID 61 (K): HA 3.215 3.215 4.278 -1.063 RESID 61 (K): CA 58.914 58.914 58.245 0.669 RESID 61 (K): CB 32.175 32.175 32.422 -0.247 RESID 61 (K): H 5.785 5.785 8.908 -3.123 RESID 62 (D): N 122.680 122.680 119.855 2.825 RESID 62 (D): HA 4.164 4.164 4.416 -0.252 RESID 62 (D): CA 57.302 57.302 56.086 1.216 RESID 62 (D): CB 39.495 39.495 40.995 -1.500 RESID 62 (D): H 9.353 9.353 8.124 1.229 RESID 63 (S): N 114.639 114.639 114.637 0.002 RESID 63 (S): HA 4.709 4.709 4.242 0.467 RESID 63 (S): CA 58.581 58.581 59.878 -1.297 RESID 63 (S): CB 65.438 65.438 61.708 3.730 RESID 63 (S): H 8.066 8.066 8.730 -0.664 RESID 64 (S): N 112.740 112.740 111.114 1.626 RESID 64 (S): HA 5.841 5.841 4.727 1.114 RESID 64 (S): CA 57.088 57.088 57.440 -0.351 RESID 64 (S): CB 67.033 67.033 66.580 0.453 RESID 64 (S): H 9.180 9.180 8.110 1.070 RESID 65 (F): N 124.057 124.057 120.959 3.098 RESID 65 (F): HA 5.331 5.331 5.020 0.311 RESID 65 (F): CA 55.961 55.961 56.631 -0.670 RESID 65 (F): CB 36.541 36.541 40.979 -4.438 RESID 65 (F): H 8.393 8.393 8.255 0.138 RESID 66 (H): N 119.715 119.715 124.356 -4.641 RESID 66 (H): HA 4.673 4.673 4.460 0.213 RESID 66 (H): CA 57.298 57.298 56.226 1.072 RESID 66 (H): CB 31.650 31.650 29.630 2.020 RESID 66 (H): H 7.568 7.568 8.846 -1.278 RESID 67 (R): N 122.563 122.563 122.971 -0.408 RESID 67 (R): HA 5.053 5.053 4.450 0.603 RESID 67 (R): CA 54.809 54.809 58.068 -3.259 RESID 67 (R): CB 33.617 33.617 32.219 1.398 RESID 67 (R): H 6.920 6.920 8.004 -1.084 RESID 68 (V): N 127.173 127.173 117.647 9.526 RESID 68 (V): HA 4.456 4.456 4.746 -0.290 RESID 68 (V): CA 62.063 62.063 61.081 0.982 RESID 68 (V): CB 35.492 35.492 35.481 0.011 RESID 68 (V): H 9.270 9.270 7.457 1.813 RESID 69 (I): N 127.524 127.524 118.447 9.077 RESID 69 (I): HA 5.150 5.150 4.536 0.614 RESID 69 (I): CA 57.698 57.698 60.581 -2.883 RESID 69 (I): CB 40.369 40.369 38.383 1.986 RESID 69 (I): H 8.759 8.759 8.687 0.072 RESID 70 (P): HA 4.325 4.325 4.669 -0.344 RESID 70 (P): CA 63.240 63.240 61.158 2.082 RESID 70 (P): CB 32.028 32.028 32.099 -0.071 RESID 71 (G): CA 45.166 45.166 44.825 0.341 RESID 72 (F): N 119.119 119.119 124.208 -5.089 RESID 72 (F): HA 5.124 5.124 4.006 1.118 RESID 72 (F): CA 56.747 56.747 58.628 -1.881 RESID 72 (F): H 8.122 8.122 8.457 -0.335 RESID 73 (M): N 111.346 111.346 123.138 -11.792 RESID 73 (M): HA 5.215 5.215 4.224 0.991 RESID 73 (M): CA 54.949 54.949 58.477 -3.528 RESID 73 (M): CB 34.572 34.572 33.605 0.967 RESID 73 (M): H 8.034 8.034 8.023 0.011 RESID 74 (C): N 115.076 115.076 108.570 6.506 RESID 74 (C): HA 4.834 4.834 4.810 0.024 RESID 74 (C): CA 57.075 57.075 58.869 -1.794 RESID 74 (C): CB 30.417 30.417 30.729 -0.312 RESID 74 (C): H 8.451 8.451 7.737 0.714 RESID 75 (Q): N 125.950 125.950 117.606 8.344 RESID 75 (Q): HA 5.154 5.154 5.166 -0.012 RESID 75 (Q): CA 54.166 54.166 53.192 0.974 RESID 75 (Q): CB 30.580 30.580 31.230 -0.649 RESID 75 (Q): H 9.347 9.347 8.531 0.816 RESID 76 (G): N 109.779 109.779 113.548 -3.769 RESID 76 (G): CA 44.815 44.815 44.118 0.697 RESID 76 (G): H 7.139 7.139 8.412 -1.273 RESID 77 (G): N 105.815 105.815 110.119 -4.304 RESID 77 (G): CA 46.916 46.916 43.928 2.988 RESID 77 (G): H 9.445 9.445 7.377 2.068 RESID 78 (D): N 123.976 123.976 117.421 6.555 RESID 78 (D): HA 4.418 4.418 4.318 0.100 RESID 78 (D): CA 51.877 51.877 53.722 -1.845 RESID 78 (D): H 10.073 10.073 8.222 1.851 RESID 79 (F): N 116.515 116.515 119.662 -3.147 RESID 79 (F): HA 4.982 4.982 4.514 0.468 RESID 79 (F): CA 56.110 56.110 57.822 -1.712 RESID 79 (F): CB 39.314 39.314 38.416 0.898 RESID 79 (F): H 6.746 6.746 7.951 -1.205 RESID 80 (T): N 110.199 110.199 121.143 -10.944 RESID 80 (T): HA 4.682 4.682 4.048 0.634 RESID 80 (T): CA 62.309 62.309 64.672 -2.363 RESID 80 (T): CB 68.403 68.403 69.923 -1.520 RESID 80 (T): H 7.609 7.609 8.470 -0.861 RESID 81 (A): N 126.287 126.287 117.150 9.137 RESID 81 (A): HA 4.510 4.510 4.311 0.199 RESID 81 (A): CA 52.280 52.280 51.761 0.519 RESID 81 (A): CB 20.818 20.818 19.377 1.441 RESID 81 (A): H 8.807 8.807 7.528 1.279 RESID 82 (G): N 104.706 104.706 109.546 -4.840 RESID 82 (G): CA 46.484 46.484 46.862 -0.378 RESID 82 (G): H 7.315 7.315 8.218 -0.903 RESID 83 (N): N 112.987 112.987 116.101 -3.114 RESID 83 (N): HA 4.631 4.631 4.401 0.230 RESID 83 (N): CA 51.894 51.894 53.455 -1.561 RESID 83 (N): H 7.339 7.339 8.684 -1.345 RESID 84 (G): N 110.814 110.814 109.260 1.554 RESID 84 (G): CA 45.120 45.120 46.789 -1.669 RESID 84 (G): H 9.683 9.683 8.358 1.325 RESID 85 (T): N 112.311 112.311 111.752 0.559 RESID 85 (T): HA 4.428 4.428 4.223 0.205 RESID 85 (T): CA 62.541 62.541 61.983 0.558 RESID 85 (T): H 7.957 7.957 8.216 -0.259 RESID 86 (G): N 113.502 113.502 107.478 6.024 RESID 86 (G): CA 45.267 45.267 44.940 0.327 RESID 86 (G): H 8.749 8.749 7.897 0.852 RESID 87 (G): N 109.717 109.717 109.167 0.550 RESID 87 (G): CA 43.341 43.341 44.037 -0.696 RESID 87 (G): H 8.495 8.495 7.521 0.974 RESID 88 (E): N 118.617 118.617 119.415 -0.798 RESID 88 (E): HA 4.471 4.471 3.945 0.526 RESID 88 (E): CA 56.495 56.495 56.408 0.087 RESID 88 (E): H 6.963 6.963 8.647 -1.684 RESID 89 (S): N 116.042 116.042 114.966 1.076 RESID 89 (S): HA 5.055 5.055 4.414 0.641 RESID 89 (S): CA 57.181 57.181 57.815 -0.634 RESID 89 (S): CB 68.648 68.648 64.720 3.928 RESID 89 (S): H 8.136 8.136 8.160 -0.024 RESID 90 (I): N 112.122 112.122 124.565 -12.443 RESID 90 (I): HA 3.947 3.947 4.146 -0.199 RESID 90 (I): CA 63.782 63.782 59.748 4.034 RESID 90 (I): CB 37.210 37.210 40.653 -3.443 RESID 90 (I): H 8.592 8.592 8.234 0.358 RESID 91 (Y): N 120.066 120.066 117.531 2.535 RESID 91 (Y): HA 4.663 4.663 4.057 0.606 RESID 91 (Y): CA 56.435 56.435 60.538 -4.103 RESID 91 (Y): CB 38.638 38.638 38.130 0.508 RESID 91 (Y): H 7.864 7.864 8.183 -0.319 RESID 92 (G): N 107.306 107.306 106.642 0.664 RESID 92 (G): CA 44.446 44.446 46.509 -2.063 RESID 92 (G): H 7.268 7.268 7.489 -0.221 RESID 93 (A): N 124.504 124.504 121.487 3.017 RESID 93 (A): HA 4.243 4.243 3.836 0.407 RESID 93 (A): CA 54.687 54.687 52.203 2.484 RESID 93 (A): H 8.544 8.544 7.697 0.847 RESID 94 (K): N 113.707 113.707 124.085 -10.378 RESID 94 (K): HA 5.350 5.350 4.263 1.087 RESID 94 (K): CA 54.787 54.787 56.770 -1.983 RESID 94 (K): CB 35.549 35.549 33.047 2.502 RESID 94 (K): H 7.951 7.951 8.253 -0.302 RESID 95 (F): N 116.805 116.805 119.616 -2.811 RESID 95 (F): HA 5.069 5.069 4.523 0.546 RESID 95 (F): CA 55.568 55.568 58.242 -2.674 RESID 95 (F): CB 42.117 42.117 39.429 2.688 RESID 95 (F): H 9.117 9.117 8.255 0.862 RESID 96 (A): N 122.182 122.182 120.622 1.560 RESID 96 (A): HA 3.810 3.810 4.573 -0.763 RESID 96 (A): CA 52.337 52.337 48.847 3.490 RESID 96 (A): CB 19.438 19.438 20.103 -0.665 RESID 96 (A): H 8.426 8.426 7.703 0.723 RESID 97 (D): N 119.569 119.569 121.352 -1.783 RESID 97 (D): HA 4.243 4.243 4.523 -0.280 RESID 97 (D): CA 54.666 54.666 54.149 0.517 RESID 97 (D): CB 41.020 41.020 40.791 0.229 RESID 97 (D): H 8.863 8.863 8.534 0.329 RESID 98 (E): N 131.204 131.204 120.332 10.872 RESID 98 (E): HA 3.821 3.821 4.243 -0.422 RESID 98 (E): CA 60.439 60.439 56.496 3.943 RESID 98 (E): CB 31.955 31.955 30.218 1.737 RESID 98 (E): H 9.329 9.329 8.276 1.053 RESID 99 (N): N 106.625 106.625 120.659 -14.034 RESID 99 (N): HA 4.153 4.153 4.913 -0.760 RESID 99 (N): CA 52.911 52.911 52.249 0.661 RESID 99 (N): CB 39.458 39.458 40.026 -0.568 RESID 99 (N): H 7.025 7.025 8.614 -1.589 RESID 100 (F): N 113.258 113.258 119.390 -6.132 RESID 100 (F): HA 5.970 5.970 4.485 1.485 RESID 100 (F): CA 55.865 55.865 58.455 -2.590 RESID 100 (F): CB 38.809 38.809 39.443 -0.634 RESID 100 (F): H 8.390 8.390 8.327 0.063 RESID 101 (I): N 120.720 120.720 117.931 2.789 RESID 101 (I): HA 3.570 3.570 4.560 -0.990 RESID 101 (I): CA 65.420 65.420 60.015 5.405 RESID 101 (I): CB 38.582 38.582 37.734 0.848 RESID 101 (I): H 8.165 8.165 7.695 0.470 RESID 102 (K): N 116.404 116.404 120.675 -4.271 RESID 102 (K): HA 4.400 4.400 3.880 0.520 RESID 102 (K): CA 54.831 54.831 57.746 -2.915 RESID 102 (K): CB 32.079 32.079 32.450 -0.371 RESID 102 (K): H 8.371 8.371 8.138 0.233 RESID 103 (K): N 119.481 119.481 119.228 0.253 RESID 103 (K): HA 4.636 4.636 4.287 0.349 RESID 103 (K): CA 54.353 54.353 56.057 -1.704 RESID 103 (K): CB 34.482 34.482 33.285 1.197 RESID 103 (K): H 8.164 8.164 7.847 0.317 RESID 104 (H): N 122.337 122.337 119.174 3.163 RESID 104 (H): HA 4.380 4.380 4.758 -0.378 RESID 104 (H): CA 56.919 56.919 54.043 2.876 RESID 104 (H): CB 25.959 25.959 31.961 -6.002 RESID 104 (H): H 10.659 10.659 8.256 2.403 RESID 105 (T): N 110.537 110.537 115.394 -4.857 RESID 105 (T): HA 4.011 4.011 4.320 -0.309 RESID 105 (T): CA 63.274 63.274 62.952 0.322 RESID 105 (T): CB 69.557 69.557 66.700 2.857 RESID 105 (T): H 7.365 7.365 8.697 -1.332 RESID 106 (G): N 107.453 107.453 108.456 -1.003 RESID 106 (G): CA 45.888 45.888 47.261 -1.373 RESID 106 (G): H 7.458 7.458 8.518 -1.060 RESID 107 (P): HA 3.800 3.800 4.779 -0.979 RESID 107 (P): CA 62.597 62.597 61.421 1.176 RESID 108 (G): CA 45.233 45.233 44.469 0.764 RESID 109 (I): N 122.328 122.328 121.651 0.677 RESID 109 (I): HA 3.999 3.999 3.807 0.192 RESID 109 (I): CA 59.490 59.490 61.524 -2.034 RESID 109 (I): H 6.757 6.757 8.704 -1.947 RESID 110 (L): N 128.166 128.166 120.389 7.777 RESID 110 (L): HA 4.962 4.962 4.542 0.420 RESID 110 (L): CA 53.455 53.455 52.000 1.455 RESID 110 (L): CB 42.714 42.714 43.232 -0.518 RESID 110 (L): H 7.724 7.724 7.570 0.154 RESID 111 (S): N 117.962 117.962 120.949 -2.987 RESID 111 (S): HA 5.363 5.363 4.485 0.878 RESID 111 (S): CA 54.986 54.986 57.169 -2.183 RESID 111 (S): CB 65.356 65.356 62.060 3.296 RESID 111 (S): H 8.367 8.367 7.868 0.499 RESID 112 (M): N 123.445 123.445 121.940 1.505 RESID 112 (M): HA 5.275 5.275 5.124 0.151 RESID 112 (M): CA 54.014 54.014 53.884 0.130 RESID 112 (M): CB 31.138 31.138 34.741 -3.603 RESID 112 (M): H 8.653 8.653 7.767 0.886 RESID 113 (A): N 126.755 126.755 128.888 -2.133 RESID 113 (A): HA 4.220 4.220 4.581 -0.361 RESID 113 (A): CA 51.581 51.581 52.698 -1.117 RESID 113 (A): CB 19.443 19.443 20.190 -0.747 RESID 113 (A): H 8.000 8.000 8.279 -0.279 RESID 114 (N): N 114.010 114.010 122.903 -8.893 RESID 114 (N): HA 4.580 4.580 4.885 -0.305 RESID 114 (N): CA 54.074 54.074 53.765 0.309 RESID 114 (N): CB 40.572 40.572 39.163 1.409 RESID 114 (N): H 8.213 8.213 9.174 -0.961 RESID 115 (A): N 123.530 123.530 123.740 -0.210 RESID 115 (A): HA 4.825 4.825 4.406 0.419 RESID 115 (A): CA 50.485 50.485 51.789 -1.304 RESID 115 (A): CB 19.271 19.271 21.381 -2.110 RESID 115 (A): H 8.798 8.798 8.402 0.396 RESID 116 (G): N 109.069 109.069 111.242 -2.173 RESID 116 (G): CA 43.576 43.576 46.673 -3.097 RESID 116 (G): H 8.029 8.029 8.638 -0.609 RESID 117 (P): HA 4.328 4.328 4.538 -0.210 RESID 117 (P): CA 63.971 63.971 61.659 2.312 RESID 118 (N): HA 4.022 4.022 4.430 -0.408 RESID 118 (N): CA 54.392 54.392 53.504 0.888 RESID 118 (N): CB 36.962 36.962 39.152 -2.190 RESID 119 (T): N 110.228 110.228 110.514 -0.286 RESID 119 (T): HA 4.453 4.453 3.970 0.483 RESID 119 (T): CA 60.187 60.187 63.084 -2.897 RESID 119 (T): CB 68.919 68.919 68.166 0.753 RESID 119 (T): H 10.198 10.198 8.472 1.726 RESID 120 (N): N 120.325 120.325 117.427 2.898 RESID 120 (N): HA 4.189 4.189 4.708 -0.519 RESID 120 (N): CA 55.899 55.899 52.180 3.719 RESID 120 (N): CB 39.417 39.417 40.641 -1.224 RESID 120 (N): H 7.286 7.286 7.849 -0.563 RESID 121 (G): N 111.023 111.023 115.432 -4.409 RESID 121 (G): CA 45.676 45.676 44.364 1.312 RESID 121 (G): H 9.108 9.108 8.320 0.787 RESID 122 (S): N 117.480 117.480 119.666 -2.186 RESID 122 (S): HA 4.731 4.731 4.642 0.089 RESID 122 (S): CA 57.725 57.725 57.512 0.213 RESID 122 (S): H 8.781 8.781 8.185 0.596 RESID 123 (Q): N 124.321 124.321 122.157 2.164 RESID 123 (Q): HA 5.264 5.264 4.020 1.244 RESID 123 (Q): CA 57.497 57.497 58.120 -0.623 RESID 123 (Q): CB 32.458 32.458 28.980 3.478 RESID 123 (Q): H 8.355 8.355 8.643 -0.288 RESID 124 (F): N 117.848 117.848 119.844 -1.996 RESID 124 (F): HA 5.691 5.691 4.800 0.891 RESID 124 (F): CA 55.477 55.477 57.692 -2.215 RESID 124 (F): CB 43.363 43.363 41.390 1.973 RESID 124 (F): H 7.912 7.912 7.524 0.388 RESID 125 (F): N 116.631 116.631 117.457 -0.826 RESID 125 (F): HA 5.623 5.623 5.585 0.038 RESID 125 (F): CA 54.168 54.168 55.864 -1.696 RESID 125 (F): CB 42.562 42.562 42.511 0.051 RESID 125 (F): H 9.834 9.834 7.735 2.099 RESID 126 (I): N 118.431 118.431 116.105 2.326 RESID 126 (I): HA 4.790 4.790 5.020 -0.230 RESID 126 (I): CA 60.449 60.449 58.751 1.698 RESID 126 (I): CB 39.959 39.959 41.487 -1.528 RESID 126 (I): H 8.970 8.970 7.900 1.070 RESID 127 (C): N 125.611 125.611 117.681 7.930 RESID 127 (C): HA 4.680 4.680 5.117 -0.437 RESID 127 (C): CA 60.653 60.653 57.348 3.305 RESID 127 (C): CB 28.853 28.853 31.645 -2.792 RESID 127 (C): H 9.444 9.444 8.335 1.109 RESID 128 (T): N 115.119 115.119 122.494 -7.375 RESID 128 (T): HA 4.321 4.321 4.664 -0.343 RESID 128 (T): CA 60.918 60.918 61.181 -0.263 RESID 128 (T): CB 66.905 66.905 70.867 -3.962 RESID 128 (T): H 8.977 8.977 9.154 -0.177 RESID 129 (A): N 123.047 123.047 129.885 -6.838 RESID 129 (A): HA 4.370 4.370 4.226 0.144 RESID 129 (A): CA 50.621 50.621 52.673 -2.052 RESID 129 (A): CB 22.683 22.683 18.859 3.824 RESID 129 (A): H 7.635 7.635 8.776 -1.141 RESID 130 (K): N 120.192 120.192 120.619 -0.427 RESID 130 (K): HA 3.790 3.790 4.441 -0.651 RESID 130 (K): CA 58.081 58.081 55.750 2.331 RESID 130 (K): CB 32.873 32.873 34.802 -1.929 RESID 130 (K): H 8.688 8.688 7.273 1.415 RESID 131 (T): N 118.966 118.966 114.851 4.115 RESID 131 (T): HA 3.679 3.679 4.301 -0.622 RESID 131 (T): CA 57.133 57.133 62.263 -5.130 RESID 131 (T): CB 68.850 68.850 69.353 -0.503 RESID 131 (T): H 7.301 7.301 8.335 -1.034 RESID 132 (E): N 124.987 124.987 118.636 6.351 RESID 132 (E): HA 4.117 4.117 4.321 -0.204 RESID 132 (E): CA 59.307 59.307 54.609 4.698 RESID 132 (E): CB 29.049 29.049 31.814 -2.765 RESID 132 (E): H 9.183 9.183 7.739 1.444 RESID 133 (W): N 117.798 117.798 122.876 -5.078 RESID 133 (W): HA 3.398 3.398 4.570 -1.172 RESID 133 (W): CA 58.902 58.902 57.511 1.391 RESID 133 (W): CB 27.073 27.073 29.998 -2.925 RESID 133 (W): H 7.267 7.267 7.828 -0.561 RESID 134 (L): N 119.789 119.789 119.012 0.777 RESID 134 (L): HA 4.218 4.218 4.121 0.097 RESID 134 (L): CA 54.794 54.794 56.047 -1.253 RESID 134 (L): CB 39.144 39.144 41.177 -2.033 RESID 134 (L): H 6.994 6.994 8.031 -1.037 RESID 135 (D): N 122.293 122.293 119.232 3.061 RESID 135 (D): HA 5.135 5.135 4.404 0.731 RESID 135 (D): CA 55.914 55.914 55.082 0.832 RESID 135 (D): CB 39.594 39.594 40.226 -0.632 RESID 135 (D): H 7.630 7.630 6.262 1.368 RESID 136 (G): N 110.616 110.616 104.640 5.976 RESID 136 (G): CA 45.061 45.061 46.297 -1.236 RESID 136 (G): H 9.316 9.316 7.150 2.166 RESID 137 (K): N 114.952 114.952 123.925 -8.973 RESID 137 (K): HA 4.138 4.138 4.461 -0.323 RESID 137 (K): CA 56.083 56.083 56.524 -0.441 RESID 137 (K): H 7.650 7.650 8.326 -0.676 RESID 138 (H): N 119.090 119.090 120.852 -1.762 RESID 138 (H): CA 54.594 54.594 55.423 -0.829 RESID 138 (H): CB 31.953 31.953 29.245 2.708 RESID 138 (H): H 7.610 7.610 8.175 -0.565 RESID 139 (V): N 125.400 125.400 121.761 3.639 RESID 139 (V): HA 3.290 3.290 4.248 -0.958 RESID 139 (V): CA 63.945 63.945 61.315 2.630 RESID 139 (V): CB 31.620 31.620 35.996 -4.376 RESID 139 (V): H 8.520 8.520 8.042 0.478 RESID 140 (V): N 133.172 133.172 120.954 12.218 RESID 140 (V): HA 4.270 4.270 4.072 0.198 RESID 140 (V): CA 63.007 63.007 61.185 1.822 RESID 140 (V): CB 31.519 31.519 33.366 -1.847 RESID 140 (V): H 9.754 9.754 8.479 1.275 RESID 141 (F): N 120.233 120.233 124.840 -4.607 RESID 141 (F): HA 5.381 5.381 4.967 0.414 RESID 141 (F): CA 55.965 55.965 56.841 -0.876 RESID 141 (F): CB 42.386 42.386 40.160 2.226 RESID 141 (F): H 7.995 7.995 8.600 -0.605 RESID 142 (G): N 111.971 111.971 110.429 1.542 RESID 142 (G): CA 46.112 46.112 43.525 2.587 RESID 142 (G): H 7.080 7.080 7.768 -0.688 RESID 143 (Q): N 113.946 113.946 116.808 -2.862 RESID 143 (Q): HA 5.004 5.004 4.723 0.281 RESID 143 (Q): CA 53.756 53.756 56.184 -2.428 RESID 143 (Q): H 8.279 8.279 6.872 1.407 RESID 144 (V): N 124.876 124.876 116.127 8.749 RESID 144 (V): HA 3.939 3.939 4.403 -0.464 RESID 144 (V): CA 64.212 64.212 60.862 3.350 RESID 144 (V): CB 32.481 32.481 35.586 -3.104 RESID 144 (V): H 9.252 9.252 7.927 1.325 RESID 145 (V): N 121.603 121.603 120.509 1.094 RESID 145 (V): HA 4.604 4.604 4.096 0.508 RESID 145 (V): CA 61.560 61.560 62.370 -0.810 RESID 145 (V): CB 33.130 33.130 32.451 0.679 RESID 145 (V): H 9.148 9.148 8.082 1.066 RESID 146 (E): N 120.880 120.880 122.717 -1.837 RESID 146 (E): HA 4.686 4.686 4.624 0.062 RESID 146 (E): CA 56.387 56.387 56.447 -0.060 RESID 146 (E): CB 33.504 33.504 30.750 2.754 RESID 146 (E): H 7.928 7.928 8.493 -0.565 RESID 147 (G): N 109.744 109.744 108.493 1.251 RESID 147 (G): CA 46.371 46.371 43.966 2.405 RESID 147 (G): H 8.838 8.838 7.720 1.118 RESID 148 (M): N 121.862 121.862 117.884 3.978 RESID 148 (M): HA 4.578 4.578 4.318 0.260 RESID 148 (M): CA 56.565 56.565 56.288 0.276 RESID 148 (M): H 8.979 8.979 8.552 0.427 RESID 149 (D): N 117.301 117.301 120.468 -3.167 RESID 149 (D): HA 4.316 4.316 4.316 -0.000 RESID 149 (D): CA 57.010 57.010 57.750 -0.740 RESID 149 (D): CB 39.035 39.035 40.227 -1.192 RESID 149 (D): H 9.210 9.210 8.006 1.204 RESID 150 (V): N 125.069 125.069 118.549 6.520 RESID 150 (V): HA 3.684 3.684 3.902 -0.218 RESID 150 (V): CA 65.514 65.514 65.350 0.164 RESID 150 (V): CB 31.120 31.120 31.487 -0.367 RESID 150 (V): H 7.607 7.607 8.103 -0.496 RESID 151 (V): N 119.588 119.588 119.656 -0.068 RESID 151 (V): HA 3.411 3.411 3.910 -0.499 RESID 151 (V): CA 67.164 67.164 64.728 2.437 RESID 151 (V): CB 30.889 30.889 31.741 -0.852 RESID 151 (V): H 7.363 7.363 7.292 0.071 RESID 152 (K): N 117.662 117.662 122.164 -4.502 RESID 152 (K): HA 4.198 4.198 3.687 0.511 RESID 152 (K): CA 58.629 58.629 60.766 -2.137 RESID 152 (K): CB 31.089 31.089 32.234 -1.145 RESID 152 (K): H 8.279 8.279 8.743 -0.464 RESID 153 (A): N 123.315 123.315 121.250 2.065 RESID 153 (A): HA 4.130 4.130 4.035 0.095 RESID 153 (A): CA 55.346 55.346 55.425 -0.079 RESID 153 (A): CB 17.569 17.569 18.521 -0.952 RESID 153 (A): H 7.664 7.664 7.566 0.098 RESID 154 (I): N 120.371 120.371 120.351 0.020 RESID 154 (I): HA 3.521 3.521 4.001 -0.480 RESID 154 (I): CA 65.190 65.190 64.096 1.094 RESID 154 (I): CB 37.982 37.982 37.045 0.937 RESID 154 (I): H 7.989 7.989 7.374 0.615 RESID 155 (E): N 119.367 119.367 117.275 2.092 RESID 155 (E): HA 3.584 3.584 3.809 -0.225 RESID 155 (E): CA 59.625 59.625 60.051 -0.426 RESID 155 (E): CB 30.922 30.922 29.405 1.517 RESID 155 (E): H 8.423 8.423 7.591 0.832 RESID 156 (K): N 114.011 114.011 119.234 -5.223 RESID 156 (K): HA 4.105 4.105 4.112 -0.007 RESID 156 (K): CA 58.383 58.383 58.610 -0.227 RESID 156 (K): CB 32.791 32.791 33.100 -0.309 RESID 156 (K): H 7.310 7.310 7.503 -0.193 RESID 157 (V): N 109.681 109.681 118.153 -8.472 RESID 157 (V): HA 4.841 4.841 3.936 0.905 RESID 157 (V): CA 60.325 60.325 65.055 -4.730 RESID 157 (V): CB 31.720 31.720 31.578 0.142 RESID 157 (V): H 7.770 7.770 8.310 -0.540 RESID 158 (G): N 107.458 107.458 101.724 5.734 RESID 158 (G): CA 44.331 44.331 45.169 -0.838 RESID 158 (G): H 7.670 7.670 7.552 0.118 RESID 159 (S): N 109.688 109.688 115.692 -6.004 RESID 159 (S): HA 4.825 4.825 4.577 0.248 RESID 159 (S): CA 57.999 57.999 57.782 0.217 RESID 159 (S): H 8.157 8.157 7.528 0.629 RESID 160 (S): N 117.254 117.254 113.123 4.131 RESID 160 (S): HA 4.307 4.307 4.666 -0.359 RESID 160 (S): CA 62.054 62.054 57.094 4.960 RESID 160 (S): CB 62.590 62.590 64.455 -1.865 RESID 160 (S): H 9.236 9.236 7.968 1.268 RESID 161 (S): N 112.921 112.921 116.999 -4.078 RESID 161 (S): HA 4.460 4.460 4.222 0.238 RESID 161 (S): CA 59.109 59.109 61.633 -2.524 RESID 161 (S): CB 64.508 64.508 63.026 1.482 RESID 161 (S): H 7.984 7.984 8.842 -0.858 RESID 162 (G): N 113.398 113.398 108.698 4.700 RESID 162 (G): CA 44.653 44.653 46.599 -1.946 RESID 162 (G): H 8.134 8.134 7.810 0.324 RESID 163 (R): N 119.560 119.560 120.668 -1.108 RESID 163 (R): HA 4.400 4.400 3.980 0.420 RESID 163 (R): CA 56.842 56.842 56.059 0.783 RESID 163 (R): H 7.347 7.347 7.933 -0.586 RESID 164 (T): N 115.715 115.715 113.923 1.792 RESID 164 (T): HA 5.132 5.132 4.758 0.374 RESID 164 (T): CA 59.491 59.491 60.428 -0.937 RESID 164 (T): CB 70.652 70.652 71.308 -0.656 RESID 164 (T): H 8.752 8.752 7.807 0.945 RESID 165 (A): N 125.138 125.138 123.701 1.437 RESID 165 (A): HA 4.240 4.240 4.554 -0.314 RESID 165 (A): CA 53.464 53.464 51.232 2.232 RESID 165 (A): CB 19.776 19.776 20.029 -0.253 RESID 165 (A): H 9.426 9.426 8.397 1.029 RESID 166 (K): N 112.607 112.607 124.712 -12.105 RESID 166 (K): HA 4.504 4.504 4.188 0.316 RESID 166 (K): CA 53.398 53.398 58.592 -5.194 RESID 166 (K): CB 38.560 38.560 32.769 5.791 RESID 166 (K): H 7.267 7.267 8.356 -1.089 RESID 167 (K): N 120.513 120.513 117.856 2.657 RESID 167 (K): HA 4.061 4.061 4.516 -0.455 RESID 167 (K): CA 57.855 57.855 54.793 3.062 RESID 167 (K): CB 32.998 32.998 34.703 -1.705 RESID 167 (K): H 8.713 8.713 7.804 0.909 RESID 168 (V): N 132.743 132.743 120.889 11.854 RESID 168 (V): HA 4.884 4.884 3.995 0.889 RESID 168 (V): CA 62.093 62.093 62.396 -0.303 RESID 168 (V): CB 33.166 33.166 32.270 0.896 RESID 168 (V): H 9.300 9.300 8.271 1.029 RESID 169 (V): N 127.043 127.043 124.555 2.488 RESID 169 (V): HA 4.527 4.527 4.873 -0.346 RESID 169 (V): CA 61.389 61.389 61.123 0.266 RESID 169 (V): CB 36.611 36.611 33.613 2.998 RESID 169 (V): H 8.498 8.498 8.371 0.127 RESID 170 (V): N 127.030 127.030 126.806 0.224 RESID 170 (V): HA 4.150 4.150 4.871 -0.721 RESID 170 (V): CA 61.342 61.342 60.705 0.637 RESID 170 (V): CB 29.876 29.876 36.619 -6.743 RESID 170 (V): H 8.654 8.654 7.965 0.689 RESID 171 (E): N 131.339 131.339 124.085 7.254 RESID 171 (E): HA 4.130 4.130 4.773 -0.643 RESID 171 (E): CA 57.890 57.890 56.352 1.538 RESID 171 (E): CB 29.594 29.594 29.640 -0.046 RESID 171 (E): H 8.799 8.799 8.211 0.588 RESID 172 (D): N 112.112 112.112 128.508 -16.396 RESID 172 (D): HA 4.869 4.869 4.453 0.416 RESID 172 (D): CA 52.927 52.927 56.239 -3.312 RESID 172 (D): CB 43.913 43.913 41.407 2.506 RESID 172 (D): H 8.134 8.134 8.566 -0.432 RESID 173 (C): N 115.570 115.570 112.993 2.577 RESID 173 (C): HA 4.709 4.709 4.526 0.183 RESID 173 (C): CA 55.263 55.263 58.712 -3.449 RESID 173 (C): CB 31.551 31.551 28.677 2.874 RESID 173 (C): H 8.819 8.819 7.494 1.325 RESID 174 (G): N 103.485 103.485 106.353 -2.868 RESID 174 (G): CA 45.524 45.524 42.438 3.086 RESID 174 (G): H 6.757 6.757 8.497 -1.740 RESID 175 (Q): N 121.005 121.005 119.341 1.664 RESID 175 (Q): HA 5.044 5.044 4.401 0.643 RESID 175 (Q): CA 54.865 54.865 55.833 -0.968 RESID 175 (Q): H 9.149 9.149 7.251 1.898 RESID 176 (L): N 127.098 127.098 121.052 6.046 RESID 176 (L): HA 4.579 4.579 4.565 0.014 RESID 176 (L): CA 55.403 55.403 53.438 1.965 RESID 176 (L): CB 43.872 43.872 43.569 0.303 RESID 176 (L): H 9.093 9.093 8.144 0.949 RESID 177 (S): N 120.707 120.707 124.025 -3.318 RESID 177 (S): HA 4.270 4.270 4.491 -0.221 RESID 177 (S): CA 60.298 60.298 59.738 0.560 RESID 177 (S): CB 64.203 64.203 63.822 0.382 RESID 177 (S): H 8.238 8.238 8.704 -0.466 N HA C CA CB H RESID 3 (T): 5.035 ----- ----- 1.084 -0.410 0.973 RESID 7 (P): ----- -0.249 ----- 1.660 0.763 ----- RESID 8 (N): ----- ----- ----- -1.154 -1.063 ----- RESID 9 (P): ----- 0.288 ----- 0.748 1.446 ----- RESID 10 (R): ----- 1.336 ----- -1.421 2.751 ----- RESID 11 (V): -4.555 0.823 ----- -3.018 0.615 0.762 RESID 12 (F): -6.639 0.966 ----- -0.038 1.460 0.631 RESID 13 (F): -6.279 -0.022 ----- -2.054 2.002 1.391 RESID 14 (D): 5.184 0.522 ----- 2.154 -2.182 0.561 RESID 15 (M): -3.346 0.786 ----- -3.436 -2.490 0.410 RESID 16 (S): -0.477 -0.038 ----- -0.837 -1.783 1.512 RESID 17 (V): 0.733 -0.087 ----- 0.635 -0.630 0.257 RESID 18 (G): 15.051 ----- ----- 5.716 ----- 0.897 RESID 19 (G): -10.486 ----- ----- -1.589 ----- 0.354 RESID 20 (Q): 3.010 ----- ----- -3.512 ----- -0.869 RESID 21 (P): ----- -0.642 ----- 4.158 0.153 ----- RESID 22 (A): ----- 0.493 ----- -1.125 1.403 ----- RESID 23 (G): -7.073 ----- ----- -1.107 ----- -0.947 RESID 24 (R): 0.616 1.162 ----- -1.409 ----- 0.360 RESID 25 (I): 6.607 0.085 ----- 0.029 1.310 1.220 RESID 26 (V): 3.498 0.612 ----- -0.112 -0.891 0.616 RESID 27 (M): 0.426 0.053 ----- -0.461 1.553 1.479 RESID 28 (E): -1.189 0.006 ----- -1.004 -1.474 0.233 RESID 29 (L): 0.176 0.273 ----- -1.582 -0.557 0.113 RESID 30 (F): -0.644 0.445 ----- -3.681 -4.864 1.254 RESID 31 (A): 6.694 -0.584 ----- 3.252 -0.826 0.559 RESID 32 (D): -12.663 -0.270 ----- -1.475 -1.463 -0.339 RESID 33 (T): 3.227 0.214 ----- 0.477 3.266 -0.611 RESID 34 (T): -4.067 0.351 ----- -7.011 0.263 0.445 RESID 35 (P): ----- -0.839 ----- 5.945 -1.553 ----- RESID 36 (R): ----- -0.375 ----- 1.841 -1.184 ----- RESID 37 (T): 12.109 -0.125 ----- 1.721 1.057 1.475 RESID 38 (A): 2.074 0.047 ----- -0.920 -0.208 1.034 RESID 39 (E): -3.427 0.299 ----- -1.623 -0.556 -0.032 RESID 40 (N): -2.501 -0.407 ----- 0.565 1.595 -0.842 RESID 41 (F): -2.520 -0.036 ----- 1.040 1.416 -0.651 RESID 42 (R): -0.565 -0.764 ----- 0.962 -0.187 1.330 RESID 43 (A): -5.533 0.232 ----- -1.412 -0.681 -0.260 RESID 44 (L): 2.519 -0.351 ----- -1.175 -0.349 -0.350 RESID 45 (C): 2.136 -0.946 ----- 1.844 0.227 0.180 RESID 46 (T): -5.073 0.228 ----- -3.042 0.576 -0.987 RESID 47 (G): 0.352 ----- ----- -4.302 ----- -0.330 RESID 48 (E): -2.360 0.249 ----- 1.433 ----- -0.494 RESID 49 (K): -1.494 0.265 ----- -3.755 -1.498 1.175 RESID 50 (G): -0.989 ----- ----- 0.087 ----- -0.252 RESID 51 (T): 9.086 -0.121 ----- 1.555 ----- 1.012 RESID 52 (G): 1.428 ----- ----- -1.600 ----- 0.082 RESID 53 (R): 2.114 -0.001 ----- 2.229 ----- 2.589 RESID 54 (S): -0.675 0.069 ----- -0.457 0.835 0.829 RESID 55 (G): 5.802 ----- ----- -0.207 ----- 0.055 RESID 56 (K): -1.793 ----- ----- -3.898 ----- -0.385 RESID 57 (P): ----- -0.360 ----- 1.884 0.140 ----- RESID 58 (L): ----- -0.437 ----- -2.123 -2.980 ----- RESID 59 (H): -2.677 1.179 ----- -3.952 7.481 -1.538 RESID 60 (Y): 1.238 -0.204 ----- 0.168 -3.433 0.426 RESID 61 (K): 5.787 -1.063 ----- 0.669 -0.247 -3.123 RESID 62 (D): 2.825 -0.252 ----- 1.216 -1.500 1.229 RESID 63 (S): 0.002 0.467 ----- -1.297 3.730 -0.664 RESID 64 (S): 1.626 1.114 ----- -0.351 0.453 1.070 RESID 65 (F): 3.098 0.311 ----- -0.670 -4.438 0.138 RESID 66 (H): -4.641 0.213 ----- 1.072 2.020 -1.278 RESID 67 (R): -0.408 0.603 ----- -3.259 1.398 -1.084 RESID 68 (V): 9.526 -0.290 ----- 0.982 0.011 1.813 RESID 69 (I): 9.077 0.614 ----- -2.883 1.986 0.072 RESID 70 (P): ----- -0.344 ----- 2.082 -0.071 ----- RESID 71 (G): ----- ----- ----- 0.341 ----- ----- RESID 72 (F): -5.089 1.118 ----- -1.881 ----- -0.335 RESID 73 (M): -11.792 0.991 ----- -3.528 0.967 0.011 RESID 74 (C): 6.506 0.024 ----- -1.794 -0.312 0.714 RESID 75 (Q): 8.344 -0.012 ----- 0.974 -0.649 0.816 RESID 76 (G): -3.769 ----- ----- 0.697 ----- -1.273 RESID 77 (G): -4.304 ----- ----- 2.988 ----- 2.068 RESID 78 (D): 6.555 0.100 ----- -1.845 ----- 1.851 RESID 79 (F): -3.147 0.468 ----- -1.712 0.898 -1.205 RESID 80 (T): -10.944 0.634 ----- -2.363 -1.520 -0.861 RESID 81 (A): 9.137 0.199 ----- 0.519 1.441 1.279 RESID 82 (G): -4.840 ----- ----- -0.378 ----- -0.903 RESID 83 (N): -3.114 0.230 ----- -1.561 ----- -1.345 RESID 84 (G): 1.554 ----- ----- -1.669 ----- 1.325 RESID 85 (T): 0.559 0.205 ----- 0.558 ----- -0.259 RESID 86 (G): 6.024 ----- ----- 0.327 ----- 0.852 RESID 87 (G): 0.550 ----- ----- -0.696 ----- 0.974 RESID 88 (E): -0.798 0.526 ----- 0.087 ----- -1.684 RESID 89 (S): 1.076 0.641 ----- -0.634 3.928 -0.024 RESID 90 (I): -12.443 -0.199 ----- 4.034 -3.443 0.358 RESID 91 (Y): 2.535 0.606 ----- -4.103 0.508 -0.319 RESID 92 (G): 0.664 ----- ----- -2.063 ----- -0.221 RESID 93 (A): 3.017 0.407 ----- 2.484 ----- 0.847 RESID 94 (K): -10.378 1.087 ----- -1.983 2.502 -0.302 RESID 95 (F): -2.811 0.546 ----- -2.674 2.688 0.862 RESID 96 (A): 1.560 -0.763 ----- 3.490 -0.665 0.723 RESID 97 (D): -1.783 -0.280 ----- 0.517 0.229 0.329 RESID 98 (E): 10.872 -0.422 ----- 3.943 1.737 1.053 RESID 99 (N): -14.034 -0.760 ----- 0.661 -0.568 -1.589 RESID 100 (F): -6.132 1.485 ----- -2.590 -0.634 0.063 RESID 101 (I): 2.789 -0.990 ----- 5.405 0.848 0.470 RESID 102 (K): -4.271 0.520 ----- -2.915 -0.371 0.233 RESID 103 (K): 0.253 0.349 ----- -1.704 1.197 0.317 RESID 104 (H): 3.163 -0.378 ----- 2.876 -6.002 2.403 RESID 105 (T): -4.857 -0.309 ----- 0.322 2.857 -1.332 RESID 106 (G): -1.003 ----- ----- -1.373 ----- -1.060 RESID 107 (P): ----- -0.979 ----- 1.176 ----- ----- RESID 108 (G): ----- ----- ----- 0.764 ----- ----- RESID 109 (I): 0.677 0.192 ----- -2.034 ----- -1.947 RESID 110 (L): 7.777 0.420 ----- 1.455 -0.518 0.154 RESID 111 (S): -2.987 0.878 ----- -2.183 3.296 0.499 RESID 112 (M): 1.505 0.151 ----- 0.130 -3.603 0.886 RESID 113 (A): -2.133 -0.361 ----- -1.117 -0.747 -0.279 RESID 114 (N): -8.893 -0.305 ----- 0.309 1.409 -0.961 RESID 115 (A): -0.210 0.419 ----- -1.304 -2.110 0.396 RESID 116 (G): -2.173 ----- ----- -3.097 ----- -0.609 RESID 117 (P): ----- -0.210 ----- 2.312 ----- ----- RESID 118 (N): ----- -0.408 ----- 0.888 -2.190 ----- RESID 119 (T): -0.286 0.483 ----- -2.897 0.753 1.726 RESID 120 (N): 2.898 -0.519 ----- 3.719 -1.224 -0.563 RESID 121 (G): -4.409 ----- ----- 1.312 ----- 0.787 RESID 122 (S): -2.186 0.089 ----- 0.213 ----- 0.596 RESID 123 (Q): 2.164 1.244 ----- -0.623 3.478 -0.288 RESID 124 (F): -1.996 0.891 ----- -2.215 1.973 0.388 RESID 125 (F): -0.826 0.038 ----- -1.696 0.051 2.099 RESID 126 (I): 2.326 -0.230 ----- 1.698 -1.528 1.070 RESID 127 (C): 7.930 -0.437 ----- 3.305 -2.792 1.109 RESID 128 (T): -7.375 -0.343 ----- -0.263 -3.962 -0.177 RESID 129 (A): -6.838 0.144 ----- -2.052 3.824 -1.141 RESID 130 (K): -0.427 -0.651 ----- 2.331 -1.929 1.415 RESID 131 (T): 4.115 -0.622 ----- -5.130 -0.503 -1.034 RESID 132 (E): 6.351 -0.204 ----- 4.698 -2.765 1.444 RESID 133 (W): -5.078 -1.172 ----- 1.391 -2.925 -0.561 RESID 134 (L): 0.777 0.097 ----- -1.253 -2.033 -1.037 RESID 135 (D): 3.061 0.731 ----- 0.832 -0.632 1.368 RESID 136 (G): 5.976 ----- ----- -1.236 ----- 2.166 RESID 137 (K): -8.973 -0.323 ----- -0.441 ----- -0.676 RESID 138 (H): -1.762 ----- ----- -0.829 2.708 -0.565 RESID 139 (V): 3.639 -0.958 ----- 2.630 -4.376 0.478 RESID 140 (V): 12.218 0.198 ----- 1.822 -1.847 1.275 RESID 141 (F): -4.607 0.414 ----- -0.876 2.226 -0.605 RESID 142 (G): 1.542 ----- ----- 2.587 ----- -0.688 RESID 143 (Q): -2.862 0.281 ----- -2.428 ----- 1.407 RESID 144 (V): 8.749 -0.464 ----- 3.350 -3.104 1.325 RESID 145 (V): 1.094 0.508 ----- -0.810 0.679 1.066 RESID 146 (E): -1.837 0.062 ----- -0.060 2.754 -0.565 RESID 147 (G): 1.251 ----- ----- 2.405 ----- 1.118 RESID 148 (M): 3.978 0.260 ----- 0.276 ----- 0.427 RESID 149 (D): -3.167 -0.000 ----- -0.740 -1.192 1.204 RESID 150 (V): 6.520 -0.218 ----- 0.164 -0.367 -0.496 RESID 151 (V): -0.068 -0.499 ----- 2.437 -0.852 0.071 RESID 152 (K): -4.502 0.511 ----- -2.137 -1.145 -0.464 RESID 153 (A): 2.065 0.095 ----- -0.079 -0.952 0.098 RESID 154 (I): 0.020 -0.480 ----- 1.094 0.937 0.615 RESID 155 (E): 2.092 -0.225 ----- -0.426 1.517 0.832 RESID 156 (K): -5.223 -0.007 ----- -0.227 -0.309 -0.193 RESID 157 (V): -8.472 0.905 ----- -4.730 0.142 -0.540 RESID 158 (G): 5.734 ----- ----- -0.838 ----- 0.118 RESID 159 (S): -6.004 0.248 ----- 0.217 ----- 0.629 RESID 160 (S): 4.131 -0.359 ----- 4.960 -1.865 1.268 RESID 161 (S): -4.078 0.238 ----- -2.524 1.482 -0.858 RESID 162 (G): 4.700 ----- ----- -1.946 ----- 0.324 RESID 163 (R): -1.108 0.420 ----- 0.783 ----- -0.586 RESID 164 (T): 1.792 0.374 ----- -0.937 -0.656 0.945 RESID 165 (A): 1.437 -0.314 ----- 2.232 -0.253 1.029 RESID 166 (K): -12.105 0.316 ----- -5.194 5.791 -1.089 RESID 167 (K): 2.657 -0.455 ----- 3.062 -1.705 0.909 RESID 168 (V): 11.854 0.889 ----- -0.303 0.896 1.029 RESID 169 (V): 2.488 -0.346 ----- 0.266 2.998 0.127 RESID 170 (V): 0.224 -0.721 ----- 0.637 -6.743 0.689 RESID 171 (E): 7.254 -0.643 ----- 1.538 -0.046 0.588 RESID 172 (D): -16.396 0.416 ----- -3.312 2.506 -0.432 RESID 173 (C): 2.577 0.183 ----- -3.449 2.874 1.325 RESID 174 (G): -2.868 ----- ----- 3.086 ----- -1.740 RESID 175 (Q): 1.664 0.643 ----- -0.968 ----- 1.898 RESID 176 (L): 6.046 0.014 ----- 1.965 0.303 0.949 RESID 177 (S): -3.318 -0.221 ----- 0.560 0.382 -0.466 DATA CS_STAT_INFO N RMS: 5.481 ppm Count: 157 Average Difference: 0.005 +/- 5.499 ppm DATA CS_STAT_INFO HA RMS: 0.600 ppm Count: 191 Average Difference: -0.041 +/- 0.600 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: 2.271 ppm Count: 173 Average Difference: 0.184 +/- 2.270 ppm DATA CS_STAT_INFO CB RMS: 2.194 ppm Count: 126 Average Difference: 0.027 +/- 2.203 ppm DATA CS_STAT_INFO HN RMS: 1.004 ppm Count: 157 Average Difference: -0.241 +/- 0.978 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (F): N 122.249 122.249 118.793 3.456 RESID 2 (F): HA 4.730 4.730 4.264 0.466 RESID 2 (F): CA 57.735 57.735 59.496 -1.761 RESID 2 (F): CB 39.793 39.793 39.034 0.759 RESID 2 (F): H 8.379 8.379 8.353 0.026 RESID 3 (T): N 117.496 117.496 115.102 2.394 RESID 3 (T): CA 61.631 61.631 61.028 0.603 RESID 3 (T): CB 69.982 69.982 71.207 -1.225 RESID 3 (T): H 8.086 8.086 7.517 0.569 RESID 7 (P): HA 4.425 4.425 4.402 0.023 RESID 7 (P): CA 62.500 62.500 62.252 0.248 RESID 7 (P): CB 32.050 32.050 31.165 0.885 RESID 8 (N): CA 51.400 51.400 54.253 -2.853 RESID 8 (N): CB 38.100 38.100 38.996 -0.896 RESID 9 (P): HA 4.750 4.750 4.557 0.193 RESID 9 (P): CA 63.016 63.016 60.749 2.267 RESID 9 (P): CB 33.320 33.320 33.574 -0.254 RESID 10 (R): HA 5.639 5.639 4.703 0.936 RESID 10 (R): CA 54.672 54.672 55.771 -1.099 RESID 10 (R): CB 33.705 33.705 31.085 2.620 RESID 11 (V): N 115.123 115.123 119.664 -4.541 RESID 11 (V): HA 5.320 5.320 4.524 0.796 RESID 11 (V): CA 58.338 58.338 61.340 -3.002 RESID 11 (V): CB 35.714 35.714 35.544 0.170 RESID 11 (V): H 9.151 9.151 7.914 1.237 RESID 12 (F): N 116.080 116.080 122.835 -6.755 RESID 12 (F): HA 6.130 6.130 4.907 1.223 RESID 12 (F): CA 55.550 55.550 55.644 -0.094 RESID 12 (F): CB 44.022 44.022 42.565 1.457 RESID 12 (F): H 8.662 8.662 7.983 0.679 RESID 13 (F): N 116.177 116.177 122.587 -6.410 RESID 13 (F): HA 5.342 5.342 5.219 0.123 RESID 13 (F): CA 53.220 53.220 55.238 -2.018 RESID 13 (F): CB 43.845 43.845 41.778 2.067 RESID 13 (F): H 8.961 8.961 7.426 1.535 RESID 14 (D): N 124.431 124.431 118.554 5.877 RESID 14 (D): HA 5.481 5.481 4.792 0.689 RESID 14 (D): CA 54.813 54.813 52.573 2.240 RESID 14 (D): CB 41.831 41.831 44.266 -2.435 RESID 14 (D): H 9.212 9.212 8.336 0.876 RESID 15 (M): N 118.594 118.594 121.697 -3.103 RESID 15 (M): HA 5.726 5.726 4.907 0.819 RESID 15 (M): CA 52.013 52.013 55.517 -3.505 RESID 15 (M): CB 31.692 31.692 34.066 -2.374 RESID 15 (M): H 8.683 8.683 8.238 0.445 RESID 16 (S): N 118.039 118.039 118.302 -0.263 RESID 16 (S): HA 5.123 5.123 4.962 0.161 RESID 16 (S): CA 56.684 56.684 57.580 -0.896 RESID 16 (S): CB 65.897 65.897 67.632 -1.735 RESID 16 (S): H 9.728 9.728 8.052 1.676 RESID 17 (V): N 120.337 120.337 119.044 1.293 RESID 17 (V): HA 4.718 4.718 4.729 -0.011 RESID 17 (V): CA 61.450 61.450 61.279 0.171 RESID 17 (V): CB 34.587 34.587 34.898 -0.311 RESID 17 (V): H 8.633 8.633 8.242 0.391 RESID 18 (G): N 118.094 118.094 104.973 13.121 RESID 18 (G): CA 47.383 47.383 42.322 5.061 RESID 18 (G): H 9.764 9.764 8.632 1.132 RESID 19 (G): N 105.454 105.454 116.884 -11.430 RESID 19 (G): CA 44.888 44.888 46.381 -1.493 RESID 19 (G): H 9.266 9.266 9.226 0.040 RESID 20 (Q): N 118.974 118.974 115.898 3.076 RESID 20 (Q): CA 52.016 52.016 55.471 -3.455 RESID 20 (Q): H 7.397 7.397 8.352 -0.955 RESID 21 (P): HA 4.271 4.271 4.823 -0.552 RESID 21 (P): CA 64.150 64.150 59.850 4.300 RESID 21 (P): CB 32.087 32.087 32.354 -0.267 RESID 22 (A): HA 4.678 4.678 4.011 0.667 RESID 22 (A): CA 51.291 51.291 53.093 -1.802 RESID 22 (A): CB 21.050 21.050 19.227 1.823 RESID 23 (G): N 105.987 105.987 113.993 -8.006 RESID 23 (G): CA 44.068 44.068 45.545 -1.477 RESID 23 (G): H 7.679 7.679 8.560 -0.881 RESID 24 (R): N 119.803 119.803 118.245 1.558 RESID 24 (R): HA 5.618 5.618 4.447 1.171 RESID 24 (R): CA 54.707 54.707 56.391 -1.684 RESID 24 (R): H 8.166 8.166 7.796 0.370 RESID 25 (I): N 125.907 125.907 120.160 5.747 RESID 25 (I): HA 4.610 4.610 4.542 0.068 RESID 25 (I): CA 60.707 60.707 60.548 0.159 RESID 25 (I): CB 41.638 41.638 40.461 1.177 RESID 25 (I): H 9.465 9.465 8.278 1.187 RESID 26 (V): N 126.667 126.667 124.417 2.250 RESID 26 (V): HA 4.972 4.972 4.299 0.673 RESID 26 (V): CA 61.542 61.542 61.648 -0.106 RESID 26 (V): CB 33.449 33.449 34.543 -1.094 RESID 26 (V): H 8.912 8.912 8.108 0.804 RESID 27 (M): N 127.395 127.395 126.446 0.949 RESID 27 (M): HA 4.899 4.899 4.796 0.103 RESID 27 (M): CA 54.199 54.199 54.572 -0.373 RESID 27 (M): CB 36.901 36.901 34.944 1.957 RESID 27 (M): H 9.502 9.502 8.067 1.435 RESID 28 (E): N 123.887 123.887 125.574 -1.687 RESID 28 (E): HA 4.917 4.917 4.886 0.031 RESID 28 (E): CA 54.395 54.395 55.420 -1.025 RESID 28 (E): CB 32.923 32.923 34.293 -1.370 RESID 28 (E): H 8.896 8.896 8.798 0.098 RESID 29 (L): N 122.571 122.571 122.891 -0.320 RESID 29 (L): HA 4.752 4.752 4.485 0.267 RESID 29 (L): CA 51.900 51.900 53.449 -1.549 RESID 29 (L): CB 43.834 43.834 44.540 -0.706 RESID 29 (L): H 8.281 8.281 8.240 0.041 RESID 30 (F): N 124.012 124.012 124.494 -0.482 RESID 30 (F): HA 5.112 5.112 4.671 0.441 RESID 30 (F): CA 52.997 52.997 56.614 -3.617 RESID 30 (F): CB 35.052 35.052 40.178 -5.126 RESID 30 (F): H 9.124 9.124 7.871 1.253 RESID 31 (A): N 131.163 131.163 124.279 6.884 RESID 31 (A): HA 3.890 3.890 4.440 -0.550 RESID 31 (A): CA 54.679 54.679 51.514 3.165 RESID 31 (A): CB 18.692 18.692 19.425 -0.733 RESID 31 (A): H 8.549 8.549 8.025 0.524 RESID 32 (D): N 113.866 113.866 126.821 -12.955 RESID 32 (D): HA 4.270 4.270 4.670 -0.400 RESID 32 (D): CA 55.214 55.214 56.328 -1.114 RESID 32 (D): CB 39.528 39.528 40.800 -1.272 RESID 32 (D): H 8.624 8.624 8.975 -0.351 RESID 33 (T): N 114.350 114.350 112.014 2.336 RESID 33 (T): HA 4.410 4.410 4.206 0.204 RESID 33 (T): CA 64.778 64.778 64.680 0.098 RESID 33 (T): CB 70.914 70.914 68.554 2.360 RESID 33 (T): H 7.713 7.713 8.409 -0.696 RESID 34 (T): N 111.150 111.150 113.332 -2.182 RESID 34 (T): HA 4.550 4.550 4.161 0.389 RESID 34 (T): CA 57.488 57.488 64.793 -7.305 RESID 34 (T): CB 69.615 69.615 69.368 0.247 RESID 34 (T): H 8.672 8.672 7.967 0.705 RESID 35 (P): HA 4.490 4.490 4.949 -0.459 RESID 35 (P): CA 66.051 66.051 60.582 5.469 RESID 35 (P): CB 31.400 31.400 32.490 -1.090 RESID 36 (R): HA 4.048 4.048 4.368 -0.320 RESID 36 (R): CA 60.075 60.075 58.092 1.983 RESID 36 (R): CB 29.640 29.640 30.510 -0.870 RESID 37 (T): N 123.190 123.190 112.128 11.062 RESID 37 (T): HA 4.051 4.051 4.075 -0.024 RESID 37 (T): CA 67.405 67.405 65.503 1.902 RESID 37 (T): CB 68.938 68.938 67.747 1.191 RESID 37 (T): H 10.152 10.152 8.538 1.614 RESID 38 (A): N 125.206 125.206 121.492 3.714 RESID 38 (A): HA 4.140 4.140 3.776 0.364 RESID 38 (A): CA 55.748 55.748 56.317 -0.569 RESID 38 (A): CB 18.579 18.579 18.465 0.114 RESID 38 (A): H 9.031 9.031 7.858 1.173 RESID 39 (E): N 117.656 117.656 121.023 -3.367 RESID 39 (E): HA 4.528 4.528 4.280 0.248 RESID 39 (E): CA 58.126 58.126 59.661 -1.536 RESID 39 (E): CB 28.429 28.429 28.922 -0.493 RESID 39 (E): H 8.031 8.031 7.949 0.082 RESID 40 (N): N 115.188 115.188 117.019 -1.831 RESID 40 (N): HA 4.006 4.006 4.447 -0.441 RESID 40 (N): CA 56.750 56.750 56.547 0.203 RESID 40 (N): CB 40.005 40.005 38.424 1.581 RESID 40 (N): H 7.122 7.122 7.974 -0.852 RESID 41 (F): N 117.401 117.401 119.646 -2.245 RESID 41 (F): HA 4.080 4.080 4.438 -0.358 RESID 41 (F): CA 61.836 61.836 60.969 0.867 RESID 41 (F): CB 40.068 40.068 38.423 1.645 RESID 41 (F): H 6.997 6.997 7.559 -0.562 RESID 42 (R): N 118.815 118.815 119.749 -0.934 RESID 42 (R): HA 3.663 3.663 4.320 -0.657 RESID 42 (R): CA 60.544 60.544 59.740 0.804 RESID 42 (R): CB 30.322 30.322 30.427 -0.105 RESID 42 (R): H 8.964 8.964 7.594 1.370 RESID 43 (A): N 118.326 118.326 123.138 -4.812 RESID 43 (A): HA 4.130 4.130 3.894 0.236 RESID 43 (A): CA 54.383 54.383 55.649 -1.266 RESID 43 (A): CB 18.368 18.368 19.070 -0.702 RESID 43 (A): H 8.557 8.557 8.702 -0.145 RESID 44 (L): N 122.443 122.443 119.890 2.553 RESID 44 (L): HA 3.850 3.850 4.207 -0.357 RESID 44 (L): CA 56.788 56.788 57.473 -0.685 RESID 44 (L): CB 41.023 41.023 41.567 -0.544 RESID 44 (L): H 7.919 7.919 8.587 -0.668 RESID 45 (C): N 119.003 119.003 117.627 1.376 RESID 45 (C): HA 3.531 3.531 4.100 -0.569 RESID 45 (C): CA 63.917 63.917 62.160 1.757 RESID 45 (C): CB 27.008 27.008 27.278 -0.270 RESID 45 (C): H 7.877 7.877 7.595 0.282 RESID 46 (T): N 107.776 107.776 111.732 -3.956 RESID 46 (T): HA 4.423 4.423 4.192 0.231 RESID 46 (T): CA 62.810 62.810 65.197 -2.387 RESID 46 (T): CB 69.512 69.512 67.778 1.734 RESID 46 (T): H 7.810 7.810 7.997 -0.187 RESID 47 (G): N 110.328 110.328 104.642 5.686 RESID 47 (G): CA 44.979 44.979 47.751 -2.772 RESID 47 (G): H 8.021 8.021 7.619 0.402 RESID 48 (E): N 116.816 116.816 120.848 -4.032 RESID 48 (E): HA 4.129 4.129 3.864 0.265 RESID 48 (E): CA 58.071 58.071 57.155 0.916 RESID 48 (E): H 7.919 7.919 8.745 -0.826 RESID 49 (K): N 119.454 119.454 119.657 -0.203 RESID 49 (K): HA 4.296 4.296 4.021 0.275 RESID 49 (K): CA 54.513 54.513 57.438 -2.925 RESID 49 (K): CB 30.539 30.539 32.004 -1.465 RESID 49 (K): H 9.267 9.267 7.583 1.684 RESID 50 (G): N 106.177 106.177 108.664 -2.487 RESID 50 (G): CA 45.984 45.984 46.335 -0.351 RESID 50 (G): H 7.395 7.395 8.195 -0.800 RESID 51 (T): N 120.885 120.885 110.491 10.394 RESID 51 (T): HA 4.137 4.137 4.377 -0.240 RESID 51 (T): CA 62.895 62.895 61.982 0.913 RESID 51 (T): H 8.619 8.619 7.297 1.322 RESID 52 (G): N 112.534 112.534 109.119 3.415 RESID 52 (G): CA 44.276 44.276 44.556 -0.280 RESID 52 (G): H 8.441 8.441 8.144 0.297 RESID 53 (R): N 125.747 125.747 125.004 0.743 RESID 53 (R): HA 4.086 4.086 3.947 0.139 RESID 53 (R): CA 58.689 58.689 58.155 0.534 RESID 53 (R): H 10.615 10.615 8.330 2.285 RESID 54 (S): N 113.827 113.827 114.389 -0.562 RESID 54 (S): HA 4.273 4.273 4.588 -0.315 RESID 54 (S): CA 59.476 59.476 58.138 1.338 RESID 54 (S): CB 64.099 64.099 64.363 -0.264 RESID 54 (S): H 9.261 9.261 7.786 1.475 RESID 55 (G): N 108.891 108.891 108.446 0.445 RESID 55 (G): CA 45.106 45.106 45.744 -0.638 RESID 55 (G): H 7.867 7.867 8.210 -0.343 RESID 56 (K): N 119.787 119.787 122.033 -2.246 RESID 56 (K): CA 52.579 52.579 56.474 -3.895 RESID 56 (K): H 7.702 7.702 7.824 -0.122 RESID 57 (P): HA 4.170 4.170 4.607 -0.437 RESID 57 (P): CA 63.485 63.485 61.435 2.050 RESID 57 (P): CB 32.245 32.245 32.619 -0.374 RESID 58 (L): HA 3.663 3.663 4.277 -0.614 RESID 58 (L): CA 52.558 52.558 55.153 -2.595 RESID 58 (L): CB 39.107 39.107 42.305 -3.198 RESID 59 (H): N 122.575 122.575 125.534 -2.959 RESID 59 (H): HA 5.292 5.292 4.887 0.405 RESID 59 (H): CA 51.334 51.334 55.621 -4.287 RESID 59 (H): CB 35.571 35.571 31.510 4.061 RESID 59 (H): H 6.567 6.567 8.488 -1.921 RESID 60 (Y): N 120.655 120.655 124.835 -4.180 RESID 60 (Y): HA 4.525 4.525 4.972 -0.447 RESID 60 (Y): CA 57.055 57.055 57.376 -0.320 RESID 60 (Y): CB 38.500 38.500 41.817 -3.317 RESID 60 (Y): H 8.266 8.266 8.252 0.014 RESID 61 (K): N 125.243 125.243 123.710 1.533 RESID 61 (K): HA 3.215 3.215 3.623 -0.408 RESID 61 (K): CA 58.914 58.914 58.792 0.122 RESID 61 (K): CB 32.175 32.175 33.464 -1.289 RESID 61 (K): H 5.785 5.785 8.483 -2.698 RESID 62 (D): N 122.680 122.680 118.246 4.434 RESID 62 (D): HA 4.164 4.164 4.347 -0.183 RESID 62 (D): CA 57.302 57.302 56.237 1.065 RESID 62 (D): CB 39.495 39.495 40.995 -1.500 RESID 62 (D): H 9.353 9.353 7.803 1.550 RESID 63 (S): N 114.639 114.639 115.602 -0.963 RESID 63 (S): HA 4.709 4.709 4.313 0.396 RESID 63 (S): CA 58.581 58.581 59.602 -1.021 RESID 63 (S): CB 65.438 65.438 62.282 3.155 RESID 63 (S): H 8.066 8.066 8.696 -0.630 RESID 64 (S): N 112.740 112.740 112.604 0.136 RESID 64 (S): HA 5.841 5.841 4.761 1.080 RESID 64 (S): CA 57.088 57.088 57.571 -0.483 RESID 64 (S): CB 67.033 67.033 66.575 0.458 RESID 64 (S): H 9.180 9.180 8.052 1.128 RESID 65 (F): N 124.057 124.057 121.014 3.043 RESID 65 (F): HA 5.331 5.331 4.773 0.558 RESID 65 (F): CA 55.961 55.961 57.105 -1.144 RESID 65 (F): CB 36.541 36.541 40.894 -4.353 RESID 65 (F): H 8.393 8.393 8.357 0.036 RESID 66 (H): N 119.715 119.715 121.852 -2.137 RESID 66 (H): HA 4.673 4.673 4.484 0.189 RESID 66 (H): CA 57.298 57.298 56.173 1.125 RESID 66 (H): CB 31.650 31.650 30.349 1.301 RESID 66 (H): H 7.568 7.568 8.812 -1.244 RESID 67 (R): N 122.563 122.563 122.133 0.430 RESID 67 (R): HA 5.053 5.053 4.535 0.518 RESID 67 (R): CA 54.809 54.809 57.724 -2.915 RESID 67 (R): CB 33.617 33.617 32.027 1.590 RESID 67 (R): H 6.920 6.920 8.531 -1.611 RESID 68 (V): N 127.173 127.173 117.680 9.493 RESID 68 (V): HA 4.456 4.456 4.895 -0.439 RESID 68 (V): CA 62.063 62.063 61.049 1.014 RESID 68 (V): CB 35.492 35.492 35.132 0.360 RESID 68 (V): H 9.270 9.270 7.479 1.791 RESID 69 (I): N 127.524 127.524 118.627 8.897 RESID 69 (I): HA 5.150 5.150 4.541 0.609 RESID 69 (I): CA 57.698 57.698 60.423 -2.725 RESID 69 (I): CB 40.369 40.369 38.288 2.081 RESID 69 (I): H 8.759 8.759 8.644 0.115 RESID 70 (P): HA 4.325 4.325 4.895 -0.570 RESID 70 (P): CA 63.240 63.240 60.172 3.068 RESID 70 (P): CB 32.028 32.028 33.042 -1.014 RESID 71 (G): CA 45.166 45.166 45.073 0.093 RESID 72 (F): N 119.119 119.119 123.414 -4.295 RESID 72 (F): HA 5.124 5.124 4.072 1.052 RESID 72 (F): CA 56.747 56.747 58.157 -1.410 RESID 72 (F): H 8.122 8.122 8.578 -0.456 RESID 73 (M): N 111.346 111.346 120.669 -9.323 RESID 73 (M): HA 5.215 5.215 4.874 0.341 RESID 73 (M): CA 54.949 54.949 56.143 -1.194 RESID 73 (M): CB 34.572 34.572 34.878 -0.306 RESID 73 (M): H 8.034 8.034 7.495 0.539 RESID 74 (C): N 115.076 115.076 110.691 4.385 RESID 74 (C): HA 4.834 4.834 5.101 -0.267 RESID 74 (C): CA 57.075 57.075 58.794 -1.719 RESID 74 (C): CB 30.417 30.417 31.042 -0.625 RESID 74 (C): H 8.451 8.451 7.698 0.753 RESID 75 (Q): N 125.950 125.950 116.816 9.134 RESID 75 (Q): HA 5.154 5.154 5.101 0.053 RESID 75 (Q): CA 54.166 54.166 53.771 0.395 RESID 75 (Q): CB 30.580 30.580 32.524 -1.944 RESID 75 (Q): H 9.347 9.347 8.574 0.773 RESID 76 (G): N 109.779 109.779 112.276 -2.497 RESID 76 (G): CA 44.815 44.815 43.931 0.884 RESID 76 (G): H 7.139 7.139 8.357 -1.218 RESID 77 (G): N 105.815 105.815 109.250 -3.435 RESID 77 (G): CA 46.916 46.916 44.306 2.610 RESID 77 (G): H 9.445 9.445 7.490 1.955 RESID 78 (D): N 123.976 123.976 117.506 6.470 RESID 78 (D): HA 4.418 4.418 4.475 -0.057 RESID 78 (D): CA 51.877 51.877 54.855 -2.978 RESID 78 (D): H 10.073 10.073 8.673 1.400 RESID 79 (F): N 116.515 116.515 119.443 -2.928 RESID 79 (F): HA 4.982 4.982 4.212 0.770 RESID 79 (F): CA 56.110 56.110 57.792 -1.682 RESID 79 (F): CB 39.314 39.314 38.565 0.750 RESID 79 (F): H 6.746 6.746 8.315 -1.569 RESID 80 (T): N 110.199 110.199 110.925 -0.726 RESID 80 (T): HA 4.682 4.682 3.977 0.705 RESID 80 (T): CA 62.309 62.309 64.046 -1.737 RESID 80 (T): CB 68.403 68.403 67.250 1.153 RESID 80 (T): H 7.609 7.609 7.889 -0.280 RESID 81 (A): N 126.287 126.287 121.752 4.535 RESID 81 (A): HA 4.510 4.510 3.950 0.560 RESID 81 (A): CA 52.280 52.280 55.251 -2.971 RESID 81 (A): CB 20.818 20.818 18.780 2.038 RESID 81 (A): H 8.807 8.807 6.878 1.929 RESID 82 (G): N 104.706 104.706 104.284 0.422 RESID 82 (G): CA 46.484 46.484 45.346 1.138 RESID 82 (G): H 7.315 7.315 7.984 -0.669 RESID 83 (N): N 112.987 112.987 118.297 -5.310 RESID 83 (N): HA 4.631 4.631 4.349 0.282 RESID 83 (N): CA 51.894 51.894 53.451 -1.557 RESID 83 (N): H 7.339 7.339 8.610 -1.271 RESID 84 (G): N 110.814 110.814 110.073 0.741 RESID 84 (G): CA 45.120 45.120 44.983 0.137 RESID 84 (G): H 9.683 9.683 7.981 1.702 RESID 85 (T): N 112.311 112.311 112.349 -0.038 RESID 85 (T): HA 4.428 4.428 4.042 0.386 RESID 85 (T): CA 62.541 62.541 62.951 -0.410 RESID 85 (T): H 7.957 7.957 8.332 -0.375 RESID 86 (G): N 113.502 113.502 109.223 4.279 RESID 86 (G): CA 45.267 45.267 47.674 -2.407 RESID 86 (G): H 8.749 8.749 7.976 0.773 RESID 87 (G): N 109.717 109.717 108.714 1.003 RESID 87 (G): CA 43.341 43.341 44.102 -0.761 RESID 87 (G): H 8.495 8.495 7.710 0.785 RESID 88 (E): N 118.617 118.617 119.334 -0.717 RESID 88 (E): HA 4.471 4.471 3.857 0.614 RESID 88 (E): CA 56.495 56.495 56.195 0.300 RESID 88 (E): H 6.963 6.963 7.988 -1.025 RESID 89 (S): N 116.042 116.042 114.622 1.420 RESID 89 (S): HA 5.055 5.055 4.254 0.801 RESID 89 (S): CA 57.181 57.181 58.900 -1.719 RESID 89 (S): CB 68.648 68.648 63.884 4.764 RESID 89 (S): H 8.136 8.136 7.891 0.245 RESID 90 (I): N 112.122 112.122 121.235 -9.113 RESID 90 (I): HA 3.947 3.947 4.406 -0.459 RESID 90 (I): CA 63.782 63.782 59.907 3.875 RESID 90 (I): CB 37.210 37.210 39.492 -2.282 RESID 90 (I): H 8.592 8.592 8.137 0.455 RESID 91 (Y): N 120.066 120.066 121.068 -1.002 RESID 91 (Y): HA 4.663 4.663 4.425 0.238 RESID 91 (Y): CA 56.435 56.435 59.434 -2.999 RESID 91 (Y): CB 38.638 38.638 38.345 0.293 RESID 91 (Y): H 7.864 7.864 8.997 -1.133 RESID 92 (G): N 107.306 107.306 107.798 -0.492 RESID 92 (G): CA 44.446 44.446 44.070 0.376 RESID 92 (G): H 7.268 7.268 7.447 -0.179 RESID 93 (A): N 124.504 124.504 122.280 2.224 RESID 93 (A): HA 4.243 4.243 4.069 0.174 RESID 93 (A): CA 54.687 54.687 52.732 1.955 RESID 93 (A): H 8.544 8.544 7.383 1.161 RESID 94 (K): N 113.707 113.707 120.247 -6.540 RESID 94 (K): HA 5.350 5.350 4.378 0.972 RESID 94 (K): CA 54.787 54.787 56.484 -1.697 RESID 94 (K): CB 35.549 35.549 33.273 2.276 RESID 94 (K): H 7.951 7.951 7.990 -0.039 RESID 95 (F): N 116.805 116.805 120.780 -3.975 RESID 95 (F): HA 5.069 5.069 4.577 0.492 RESID 95 (F): CA 55.568 55.568 57.850 -2.282 RESID 95 (F): CB 42.117 42.117 39.608 2.509 RESID 95 (F): H 9.117 9.117 8.421 0.696 RESID 96 (A): N 122.182 122.182 122.557 -0.375 RESID 96 (A): HA 3.810 3.810 4.587 -0.777 RESID 96 (A): CA 52.337 52.337 49.519 2.818 RESID 96 (A): CB 19.438 19.438 20.828 -1.390 RESID 96 (A): H 8.426 8.426 7.758 0.668 RESID 97 (D): N 119.569 119.569 120.471 -0.902 RESID 97 (D): HA 4.243 4.243 4.697 -0.454 RESID 97 (D): CA 54.666 54.666 53.403 1.263 RESID 97 (D): CB 41.020 41.020 41.919 -0.899 RESID 97 (D): H 8.863 8.863 8.537 0.326 RESID 98 (E): N 131.204 131.204 121.296 9.908 RESID 98 (E): HA 3.821 3.821 4.581 -0.760 RESID 98 (E): CA 60.439 60.439 56.666 3.773 RESID 98 (E): CB 31.955 31.955 30.691 1.264 RESID 98 (E): H 9.329 9.329 8.372 0.957 RESID 99 (N): N 106.625 106.625 122.301 -15.676 RESID 99 (N): HA 4.153 4.153 4.580 -0.427 RESID 99 (N): CA 52.911 52.911 54.959 -2.048 RESID 99 (N): CB 39.458 39.458 39.111 0.347 RESID 99 (N): H 7.025 7.025 8.928 -1.903 RESID 100 (F): N 113.258 113.258 115.739 -2.481 RESID 100 (F): HA 5.970 5.970 4.704 1.266 RESID 100 (F): CA 55.865 55.865 57.765 -1.900 RESID 100 (F): CB 38.809 38.809 41.933 -3.124 RESID 100 (F): H 8.390 8.390 8.116 0.274 RESID 101 (I): N 120.720 120.720 116.517 4.203 RESID 101 (I): HA 3.570 3.570 4.646 -1.076 RESID 101 (I): CA 65.420 65.420 60.446 4.974 RESID 101 (I): CB 38.582 38.582 38.312 0.270 RESID 101 (I): H 8.165 8.165 7.931 0.234 RESID 102 (K): N 116.404 116.404 120.315 -3.911 RESID 102 (K): HA 4.400 4.400 3.737 0.663 RESID 102 (K): CA 54.831 54.831 57.494 -2.663 RESID 102 (K): CB 32.079 32.079 32.106 -0.027 RESID 102 (K): H 8.371 8.371 7.645 0.726 RESID 103 (K): N 119.481 119.481 118.995 0.486 RESID 103 (K): HA 4.636 4.636 4.227 0.409 RESID 103 (K): CA 54.353 54.353 56.250 -1.897 RESID 103 (K): CB 34.482 34.482 33.052 1.430 RESID 103 (K): H 8.164 8.164 7.775 0.389 RESID 104 (H): N 122.337 122.337 121.289 1.048 RESID 104 (H): HA 4.380 4.380 4.841 -0.461 RESID 104 (H): CA 56.919 56.919 54.640 2.279 RESID 104 (H): CB 25.959 25.959 32.801 -6.842 RESID 104 (H): H 10.659 10.659 8.295 2.364 RESID 105 (T): N 110.537 110.537 117.748 -7.211 RESID 105 (T): HA 4.011 4.011 4.469 -0.458 RESID 105 (T): CA 63.274 63.274 62.834 0.440 RESID 105 (T): CB 69.557 69.557 69.997 -0.440 RESID 105 (T): H 7.365 7.365 8.770 -1.405 RESID 106 (G): N 107.453 107.453 114.790 -7.337 RESID 106 (G): CA 45.888 45.888 44.699 1.189 RESID 106 (G): H 7.458 7.458 7.944 -0.486 RESID 107 (P): HA 3.800 3.800 4.799 -0.999 RESID 107 (P): CA 62.597 62.597 61.141 1.456 RESID 108 (G): CA 45.233 45.233 44.307 0.926 RESID 109 (I): N 122.328 122.328 121.348 0.980 RESID 109 (I): HA 3.999 3.999 3.803 0.196 RESID 109 (I): CA 59.490 59.490 61.634 -2.144 RESID 109 (I): H 6.757 6.757 8.536 -1.779 RESID 110 (L): N 128.166 128.166 120.627 7.539 RESID 110 (L): HA 4.962 4.962 4.600 0.362 RESID 110 (L): CA 53.455 53.455 52.197 1.258 RESID 110 (L): CB 42.714 42.714 43.095 -0.381 RESID 110 (L): H 7.724 7.724 7.453 0.271 RESID 111 (S): N 117.962 117.962 121.554 -3.592 RESID 111 (S): HA 5.363 5.363 4.524 0.839 RESID 111 (S): CA 54.986 54.986 57.178 -2.192 RESID 111 (S): CB 65.356 65.356 61.687 3.669 RESID 111 (S): H 8.367 8.367 7.927 0.440 RESID 112 (M): N 123.445 123.445 122.634 0.811 RESID 112 (M): HA 5.275 5.275 5.090 0.185 RESID 112 (M): CA 54.014 54.014 54.772 -0.758 RESID 112 (M): CB 31.138 31.138 36.185 -5.047 RESID 112 (M): H 8.653 8.653 7.783 0.870 RESID 113 (A): N 126.755 126.755 125.970 0.785 RESID 113 (A): HA 4.220 4.220 4.663 -0.443 RESID 113 (A): CA 51.581 51.581 51.797 -0.216 RESID 113 (A): CB 19.443 19.443 20.794 -1.351 RESID 113 (A): H 8.000 8.000 8.187 -0.187 RESID 114 (N): N 114.010 114.010 121.005 -6.995 RESID 114 (N): HA 4.580 4.580 5.075 -0.495 RESID 114 (N): CA 54.074 54.074 53.745 0.330 RESID 114 (N): CB 40.572 40.572 39.521 1.051 RESID 114 (N): H 8.213 8.213 8.835 -0.622 RESID 115 (A): N 123.530 123.530 123.780 -0.250 RESID 115 (A): HA 4.825 4.825 4.717 0.108 RESID 115 (A): CA 50.485 50.485 51.534 -1.049 RESID 115 (A): CB 19.271 19.271 21.832 -2.561 RESID 115 (A): H 8.798 8.798 8.602 0.196 RESID 116 (G): N 109.069 109.069 111.954 -2.885 RESID 116 (G): CA 43.576 43.576 46.481 -2.905 RESID 116 (G): H 8.029 8.029 8.570 -0.541 RESID 117 (P): HA 4.328 4.328 4.912 -0.584 RESID 117 (P): CA 63.971 63.971 61.248 2.723 RESID 118 (N): HA 4.022 4.022 4.566 -0.544 RESID 118 (N): CA 54.392 54.392 54.037 0.355 RESID 118 (N): CB 36.962 36.962 39.023 -2.061 RESID 119 (T): N 110.228 110.228 108.680 1.548 RESID 119 (T): HA 4.453 4.453 4.267 0.186 RESID 119 (T): CA 60.187 60.187 60.390 -0.203 RESID 119 (T): CB 68.919 68.919 68.591 0.328 RESID 119 (T): H 10.198 10.198 7.815 2.383 RESID 120 (N): N 120.325 120.325 121.481 -1.156 RESID 120 (N): HA 4.189 4.189 4.780 -0.591 RESID 120 (N): CA 55.899 55.899 52.645 3.255 RESID 120 (N): CB 39.417 39.417 40.993 -1.576 RESID 120 (N): H 7.286 7.286 7.771 -0.485 RESID 121 (G): N 111.023 111.023 114.065 -3.042 RESID 121 (G): CA 45.676 45.676 43.733 1.943 RESID 121 (G): H 9.108 9.108 8.386 0.722 RESID 122 (S): N 117.480 117.480 115.689 1.791 RESID 122 (S): HA 4.731 4.731 4.856 -0.125 RESID 122 (S): CA 57.725 57.725 57.182 0.543 RESID 122 (S): H 8.781 8.781 7.957 0.824 RESID 123 (Q): N 124.321 124.321 117.237 7.084 RESID 123 (Q): HA 5.264 5.264 4.234 1.030 RESID 123 (Q): CA 57.497 57.497 57.098 0.399 RESID 123 (Q): CB 32.458 32.458 28.862 3.596 RESID 123 (Q): H 8.355 8.355 8.554 -0.199 RESID 124 (F): N 117.848 117.848 119.582 -1.734 RESID 124 (F): HA 5.691 5.691 4.923 0.768 RESID 124 (F): CA 55.477 55.477 57.110 -1.633 RESID 124 (F): CB 43.363 43.363 41.787 1.576 RESID 124 (F): H 7.912 7.912 7.598 0.314 RESID 125 (F): N 116.631 116.631 118.584 -1.953 RESID 125 (F): HA 5.623 5.623 5.195 0.428 RESID 125 (F): CA 54.168 54.168 56.631 -2.463 RESID 125 (F): CB 42.562 42.562 42.273 0.289 RESID 125 (F): H 9.834 9.834 7.759 2.075 RESID 126 (I): N 118.431 118.431 116.011 2.420 RESID 126 (I): HA 4.790 4.790 5.239 -0.449 RESID 126 (I): CA 60.449 60.449 58.889 1.560 RESID 126 (I): CB 39.959 39.959 41.563 -1.604 RESID 126 (I): H 8.970 8.970 7.726 1.244 RESID 127 (C): N 125.611 125.611 117.860 7.751 RESID 127 (C): HA 4.680 4.680 4.972 -0.292 RESID 127 (C): CA 60.653 60.653 57.586 3.067 RESID 127 (C): CB 28.853 28.853 31.942 -3.089 RESID 127 (C): H 9.444 9.444 8.285 1.159 RESID 128 (T): N 115.119 115.119 121.710 -6.591 RESID 128 (T): HA 4.321 4.321 5.128 -0.807 RESID 128 (T): CA 60.918 60.918 61.032 -0.114 RESID 128 (T): CB 66.905 66.905 70.735 -3.830 RESID 128 (T): H 8.977 8.977 9.226 -0.249 RESID 129 (A): N 123.047 123.047 124.211 -1.164 RESID 129 (A): HA 4.370 4.370 4.352 0.018 RESID 129 (A): CA 50.621 50.621 51.915 -1.294 RESID 129 (A): CB 22.683 22.683 19.160 3.523 RESID 129 (A): H 7.635 7.635 8.746 -1.111 RESID 130 (K): N 120.192 120.192 121.851 -1.659 RESID 130 (K): HA 3.790 3.790 4.535 -0.745 RESID 130 (K): CA 58.081 58.081 55.009 3.072 RESID 130 (K): CB 32.873 32.873 34.276 -1.403 RESID 130 (K): H 8.688 8.688 7.813 0.875 RESID 131 (T): N 118.966 118.966 116.275 2.691 RESID 131 (T): HA 3.679 3.679 4.253 -0.574 RESID 131 (T): CA 57.133 57.133 62.572 -5.439 RESID 131 (T): CB 68.850 68.850 68.718 0.132 RESID 131 (T): H 7.301 7.301 8.361 -1.060 RESID 132 (E): N 124.987 124.987 122.618 2.369 RESID 132 (E): HA 4.117 4.117 3.998 0.119 RESID 132 (E): CA 59.307 59.307 53.581 5.726 RESID 132 (E): CB 29.049 29.049 32.281 -3.232 RESID 132 (E): H 9.183 9.183 8.013 1.170 RESID 133 (W): N 117.798 117.798 120.771 -2.973 RESID 133 (W): HA 3.398 3.398 4.633 -1.235 RESID 133 (W): CA 58.902 58.902 58.281 0.621 RESID 133 (W): CB 27.073 27.073 29.871 -2.798 RESID 133 (W): H 7.267 7.267 6.889 0.378 RESID 134 (L): N 119.789 119.789 119.472 0.317 RESID 134 (L): HA 4.218 4.218 4.181 0.037 RESID 134 (L): CA 54.794 54.794 56.356 -1.562 RESID 134 (L): CB 39.144 39.144 41.009 -1.865 RESID 134 (L): H 6.994 6.994 7.597 -0.603 RESID 135 (D): N 122.293 122.293 116.302 5.991 RESID 135 (D): HA 5.135 5.135 4.322 0.813 RESID 135 (D): CA 55.914 55.914 54.909 1.005 RESID 135 (D): CB 39.594 39.594 40.330 -0.735 RESID 135 (D): H 7.630 7.630 7.209 0.421 RESID 136 (G): N 110.616 110.616 106.204 4.412 RESID 136 (G): CA 45.061 45.061 46.068 -1.006 RESID 136 (G): H 9.316 9.316 7.382 1.934 RESID 137 (K): N 114.952 114.952 123.025 -8.073 RESID 137 (K): HA 4.138 4.138 4.560 -0.422 RESID 137 (K): CA 56.083 56.083 56.942 -0.859 RESID 137 (K): H 7.650 7.650 8.065 -0.415 RESID 138 (H): N 119.090 119.090 120.606 -1.516 RESID 138 (H): CA 54.594 54.594 55.695 -1.101 RESID 138 (H): CB 31.953 31.953 29.399 2.554 RESID 138 (H): H 7.610 7.610 8.477 -0.867 RESID 139 (V): N 125.400 125.400 118.347 7.053 RESID 139 (V): HA 3.290 3.290 4.108 -0.818 RESID 139 (V): CA 63.945 63.945 63.840 0.105 RESID 139 (V): CB 31.620 31.620 32.607 -0.987 RESID 139 (V): H 8.520 8.520 7.854 0.666 RESID 140 (V): N 133.172 133.172 121.388 11.784 RESID 140 (V): HA 4.270 4.270 4.410 -0.140 RESID 140 (V): CA 63.007 63.007 61.636 1.371 RESID 140 (V): CB 31.519 31.519 34.026 -2.507 RESID 140 (V): H 9.754 9.754 8.585 1.169 RESID 141 (F): N 120.233 120.233 124.091 -3.858 RESID 141 (F): HA 5.381 5.381 4.868 0.513 RESID 141 (F): CA 55.965 55.965 57.552 -1.587 RESID 141 (F): CB 42.386 42.386 39.984 2.402 RESID 141 (F): H 7.995 7.995 8.723 -0.728 RESID 142 (G): N 111.971 111.971 111.335 0.636 RESID 142 (G): CA 46.112 46.112 43.522 2.590 RESID 142 (G): H 7.080 7.080 8.130 -1.050 RESID 143 (Q): N 113.946 113.946 118.290 -4.344 RESID 143 (Q): HA 5.004 5.004 4.646 0.358 RESID 143 (Q): CA 53.756 53.756 56.186 -2.430 RESID 143 (Q): H 8.279 8.279 6.898 1.381 RESID 144 (V): N 124.876 124.876 116.249 8.627 RESID 144 (V): HA 3.939 3.939 4.423 -0.484 RESID 144 (V): CA 64.212 64.212 61.036 3.176 RESID 144 (V): CB 32.481 32.481 35.776 -3.295 RESID 144 (V): H 9.252 9.252 7.932 1.320 RESID 145 (V): N 121.603 121.603 120.433 1.170 RESID 145 (V): HA 4.604 4.604 4.103 0.501 RESID 145 (V): CA 61.560 61.560 62.405 -0.845 RESID 145 (V): CB 33.130 33.130 32.580 0.550 RESID 145 (V): H 9.148 9.148 7.970 1.178 RESID 146 (E): N 120.880 120.880 123.411 -2.531 RESID 146 (E): HA 4.686 4.686 4.581 0.105 RESID 146 (E): CA 56.387 56.387 56.768 -0.381 RESID 146 (E): CB 33.504 33.504 30.762 2.742 RESID 146 (E): H 7.928 7.928 8.466 -0.538 RESID 147 (G): N 109.744 109.744 108.001 1.743 RESID 147 (G): CA 46.371 46.371 43.984 2.387 RESID 147 (G): H 8.838 8.838 7.639 1.199 RESID 148 (M): N 121.862 121.862 118.022 3.840 RESID 148 (M): HA 4.578 4.578 4.175 0.403 RESID 148 (M): CA 56.565 56.565 56.484 0.081 RESID 148 (M): H 8.979 8.979 8.586 0.393 RESID 149 (D): N 117.301 117.301 120.083 -2.782 RESID 149 (D): HA 4.316 4.316 4.307 0.009 RESID 149 (D): CA 57.010 57.010 57.659 -0.649 RESID 149 (D): CB 39.035 39.035 40.240 -1.205 RESID 149 (D): H 9.210 9.210 8.043 1.167 RESID 150 (V): N 125.069 125.069 118.562 6.507 RESID 150 (V): HA 3.684 3.684 3.905 -0.221 RESID 150 (V): CA 65.514 65.514 65.347 0.167 RESID 150 (V): CB 31.120 31.120 30.949 0.171 RESID 150 (V): H 7.607 7.607 8.160 -0.553 RESID 151 (V): N 119.588 119.588 119.914 -0.326 RESID 151 (V): HA 3.411 3.411 3.975 -0.564 RESID 151 (V): CA 67.164 67.164 64.437 2.727 RESID 151 (V): CB 30.889 30.889 32.065 -1.176 RESID 151 (V): H 7.363 7.363 7.240 0.123 RESID 152 (K): N 117.662 117.662 121.851 -4.189 RESID 152 (K): HA 4.198 4.198 3.703 0.495 RESID 152 (K): CA 58.629 58.629 60.821 -2.192 RESID 152 (K): CB 31.089 31.089 32.527 -1.438 RESID 152 (K): H 8.279 8.279 8.563 -0.284 RESID 153 (A): N 123.315 123.315 121.487 1.828 RESID 153 (A): HA 4.130 4.130 3.989 0.141 RESID 153 (A): CA 55.346 55.346 55.435 -0.089 RESID 153 (A): CB 17.569 17.569 18.572 -1.003 RESID 153 (A): H 7.664 7.664 7.451 0.213 RESID 154 (I): N 120.371 120.371 120.510 -0.139 RESID 154 (I): HA 3.521 3.521 4.000 -0.479 RESID 154 (I): CA 65.190 65.190 64.108 1.083 RESID 154 (I): CB 37.982 37.982 37.035 0.947 RESID 154 (I): H 7.989 7.989 7.366 0.623 RESID 155 (E): N 119.367 119.367 117.228 2.139 RESID 155 (E): HA 3.584 3.584 3.825 -0.241 RESID 155 (E): CA 59.625 59.625 60.109 -0.485 RESID 155 (E): CB 30.922 30.922 29.435 1.487 RESID 155 (E): H 8.423 8.423 7.640 0.783 RESID 156 (K): N 114.011 114.011 118.727 -4.716 RESID 156 (K): HA 4.105 4.105 4.096 0.009 RESID 156 (K): CA 58.383 58.383 58.796 -0.413 RESID 156 (K): CB 32.791 32.791 32.905 -0.114 RESID 156 (K): H 7.310 7.310 7.302 0.008 RESID 157 (V): N 109.681 109.681 118.252 -8.571 RESID 157 (V): HA 4.841 4.841 3.921 0.920 RESID 157 (V): CA 60.325 60.325 65.111 -4.786 RESID 157 (V): CB 31.720 31.720 31.526 0.194 RESID 157 (V): H 7.770 7.770 8.301 -0.531 RESID 158 (G): N 107.458 107.458 101.710 5.748 RESID 158 (G): CA 44.331 44.331 45.637 -1.306 RESID 158 (G): H 7.670 7.670 7.548 0.122 RESID 159 (S): N 109.688 109.688 115.575 -5.887 RESID 159 (S): HA 4.825 4.825 4.673 0.152 RESID 159 (S): CA 57.999 57.999 57.794 0.205 RESID 159 (S): H 8.157 8.157 7.683 0.474 RESID 160 (S): N 117.254 117.254 113.058 4.196 RESID 160 (S): HA 4.307 4.307 4.682 -0.375 RESID 160 (S): CA 62.054 62.054 57.216 4.838 RESID 160 (S): CB 62.590 62.590 65.274 -2.684 RESID 160 (S): H 9.236 9.236 7.932 1.304 RESID 161 (S): N 112.921 112.921 117.213 -4.292 RESID 161 (S): HA 4.460 4.460 4.338 0.122 RESID 161 (S): CA 59.109 59.109 61.209 -2.100 RESID 161 (S): CB 64.508 64.508 62.925 1.583 RESID 161 (S): H 7.984 7.984 8.759 -0.775 RESID 162 (G): N 113.398 113.398 106.719 6.679 RESID 162 (G): CA 44.653 44.653 46.155 -1.502 RESID 162 (G): H 8.134 8.134 7.794 0.340 RESID 163 (R): N 119.560 119.560 122.399 -2.839 RESID 163 (R): HA 4.400 4.400 3.968 0.432 RESID 163 (R): CA 56.842 56.842 56.342 0.500 RESID 163 (R): H 7.347 7.347 8.424 -1.077 RESID 164 (T): N 115.715 115.715 112.928 2.787 RESID 164 (T): HA 5.132 5.132 4.869 0.264 RESID 164 (T): CA 59.491 59.491 60.164 -0.673 RESID 164 (T): CB 70.652 70.652 72.365 -1.713 RESID 164 (T): H 8.752 8.752 7.515 1.237 RESID 165 (A): N 125.138 125.138 122.002 3.136 RESID 165 (A): HA 4.240 4.240 4.458 -0.218 RESID 165 (A): CA 53.464 53.464 50.812 2.652 RESID 165 (A): CB 19.776 19.776 20.188 -0.412 RESID 165 (A): H 9.426 9.426 8.555 0.871 RESID 166 (K): N 112.607 112.607 123.869 -11.262 RESID 166 (K): HA 4.504 4.504 4.227 0.277 RESID 166 (K): CA 53.398 53.398 58.441 -5.043 RESID 166 (K): CB 38.560 38.560 32.717 5.843 RESID 166 (K): H 7.267 7.267 8.197 -0.930 RESID 167 (K): N 120.513 120.513 118.260 2.253 RESID 167 (K): HA 4.061 4.061 4.500 -0.439 RESID 167 (K): CA 57.855 57.855 54.896 2.959 RESID 167 (K): CB 32.998 32.998 34.512 -1.514 RESID 167 (K): H 8.713 8.713 7.751 0.962 RESID 168 (V): N 132.743 132.743 121.278 11.465 RESID 168 (V): HA 4.884 4.884 4.028 0.856 RESID 168 (V): CA 62.093 62.093 62.673 -0.580 RESID 168 (V): CB 33.166 33.166 32.278 0.888 RESID 168 (V): H 9.300 9.300 8.379 0.921 RESID 169 (V): N 127.043 127.043 124.657 2.386 RESID 169 (V): HA 4.527 4.527 5.077 -0.550 RESID 169 (V): CA 61.389 61.389 60.944 0.445 RESID 169 (V): CB 36.611 36.611 33.304 3.307 RESID 169 (V): H 8.498 8.498 8.407 0.091 RESID 170 (V): N 127.030 127.030 125.995 1.035 RESID 170 (V): HA 4.150 4.150 4.805 -0.655 RESID 170 (V): CA 61.342 61.342 60.172 1.170 RESID 170 (V): CB 29.876 29.876 36.338 -6.462 RESID 170 (V): H 8.654 8.654 7.904 0.750 RESID 171 (E): N 131.339 131.339 125.268 6.071 RESID 171 (E): HA 4.130 4.130 4.555 -0.425 RESID 171 (E): CA 57.890 57.890 57.251 0.639 RESID 171 (E): CB 29.594 29.594 29.320 0.274 RESID 171 (E): H 8.799 8.799 8.450 0.349 RESID 172 (D): N 112.112 112.112 126.732 -14.620 RESID 172 (D): HA 4.869 4.869 4.430 0.439 RESID 172 (D): CA 52.927 52.927 56.679 -3.752 RESID 172 (D): CB 43.913 43.913 41.548 2.365 RESID 172 (D): H 8.134 8.134 8.444 -0.310 RESID 173 (C): N 115.570 115.570 113.408 2.162 RESID 173 (C): HA 4.709 4.709 4.533 0.176 RESID 173 (C): CA 55.263 55.263 58.833 -3.570 RESID 173 (C): CB 31.551 31.551 29.679 1.872 RESID 173 (C): H 8.819 8.819 7.419 1.400 RESID 174 (G): N 103.485 103.485 106.922 -3.437 RESID 174 (G): CA 45.524 45.524 41.633 3.891 RESID 174 (G): H 6.757 6.757 8.474 -1.717 RESID 175 (Q): N 121.005 121.005 119.180 1.825 RESID 175 (Q): HA 5.044 5.044 4.242 0.802 RESID 175 (Q): CA 54.865 54.865 56.007 -1.142 RESID 175 (Q): H 9.149 9.149 7.265 1.884 RESID 176 (L): N 127.098 127.098 121.541 5.557 RESID 176 (L): HA 4.579 4.579 4.516 0.063 RESID 176 (L): CA 55.403 55.403 53.234 2.169 RESID 176 (L): CB 43.872 43.872 44.142 -0.270 RESID 176 (L): H 9.093 9.093 8.318 0.775 RESID 177 (S): N 120.707 120.707 122.112 -1.405 RESID 177 (S): HA 4.270 4.270 4.440 -0.170 RESID 177 (S): CA 60.298 60.298 59.670 0.628 RESID 177 (S): CB 64.203 64.203 63.850 0.353 RESID 177 (S): H 8.238 8.238 8.574 -0.336 N HA C CA CB H RESID 3 (T): 2.394 ----- ----- 0.603 -1.225 0.569 RESID 7 (P): ----- 0.023 ----- 0.248 0.885 ----- RESID 8 (N): ----- ----- ----- -2.853 -0.896 ----- RESID 9 (P): ----- 0.193 ----- 2.267 -0.254 ----- RESID 10 (R): ----- 0.936 ----- -1.099 2.620 ----- RESID 11 (V): -4.541 0.796 ----- -3.002 0.170 1.237 RESID 12 (F): -6.755 1.223 ----- -0.094 1.457 0.679 RESID 13 (F): -6.410 0.123 ----- -2.018 2.067 1.535 RESID 14 (D): 5.877 0.689 ----- 2.240 -2.435 0.876 RESID 15 (M): -3.103 0.819 ----- -3.505 -2.374 0.445 RESID 16 (S): -0.263 0.161 ----- -0.896 -1.735 1.676 RESID 17 (V): 1.293 -0.011 ----- 0.171 -0.311 0.391 RESID 18 (G): 13.121 ----- ----- 5.061 ----- 1.132 RESID 19 (G): -11.430 ----- ----- -1.493 ----- 0.040 RESID 20 (Q): 3.076 ----- ----- -3.455 ----- -0.955 RESID 21 (P): ----- -0.552 ----- 4.300 -0.267 ----- RESID 22 (A): ----- 0.667 ----- -1.802 1.823 ----- RESID 23 (G): -8.006 ----- ----- -1.477 ----- -0.881 RESID 24 (R): 1.558 1.171 ----- -1.684 ----- 0.370 RESID 25 (I): 5.747 0.068 ----- 0.159 1.177 1.187 RESID 26 (V): 2.250 0.673 ----- -0.106 -1.094 0.804 RESID 27 (M): 0.949 0.103 ----- -0.373 1.957 1.435 RESID 28 (E): -1.687 0.031 ----- -1.025 -1.370 0.098 RESID 29 (L): -0.320 0.267 ----- -1.549 -0.706 0.041 RESID 30 (F): -0.482 0.441 ----- -3.617 -5.126 1.253 RESID 31 (A): 6.884 -0.550 ----- 3.165 -0.733 0.524 RESID 32 (D): -12.955 -0.400 ----- -1.114 -1.272 -0.351 RESID 33 (T): 2.336 0.204 ----- 0.098 2.360 -0.696 RESID 34 (T): -2.182 0.389 ----- -7.305 0.247 0.705 RESID 35 (P): ----- -0.459 ----- 5.469 -1.090 ----- RESID 36 (R): ----- -0.320 ----- 1.983 -0.870 ----- RESID 37 (T): 11.062 -0.024 ----- 1.902 1.191 1.614 RESID 38 (A): 3.714 0.364 ----- -0.569 0.114 1.173 RESID 39 (E): -3.367 0.248 ----- -1.536 -0.493 0.082 RESID 40 (N): -1.831 -0.441 ----- 0.203 1.581 -0.852 RESID 41 (F): -2.245 -0.358 ----- 0.867 1.645 -0.562 RESID 42 (R): -0.934 -0.657 ----- 0.804 -0.105 1.370 RESID 43 (A): -4.812 0.236 ----- -1.266 -0.702 -0.145 RESID 44 (L): 2.553 -0.357 ----- -0.685 -0.544 -0.668 RESID 45 (C): 1.376 -0.569 ----- 1.757 -0.270 0.282 RESID 46 (T): -3.956 0.231 ----- -2.387 1.734 -0.187 RESID 47 (G): 5.686 ----- ----- -2.772 ----- 0.402 RESID 48 (E): -4.032 0.265 ----- 0.916 ----- -0.826 RESID 49 (K): -0.203 0.275 ----- -2.925 -1.465 1.684 RESID 50 (G): -2.487 ----- ----- -0.351 ----- -0.800 RESID 51 (T): 10.394 -0.240 ----- 0.913 ----- 1.322 RESID 52 (G): 3.415 ----- ----- -0.280 ----- 0.297 RESID 53 (R): 0.743 0.139 ----- 0.534 ----- 2.285 RESID 54 (S): -0.562 -0.315 ----- 1.338 -0.264 1.475 RESID 55 (G): 0.445 ----- ----- -0.638 ----- -0.343 RESID 56 (K): -2.246 ----- ----- -3.895 ----- -0.122 RESID 57 (P): ----- -0.437 ----- 2.050 -0.374 ----- RESID 58 (L): ----- -0.614 ----- -2.595 -3.198 ----- RESID 59 (H): -2.959 0.405 ----- -4.287 4.061 -1.921 RESID 60 (Y): -4.180 -0.447 ----- -0.320 -3.317 0.014 RESID 61 (K): 1.533 -0.408 ----- 0.122 -1.289 -2.698 RESID 62 (D): 4.434 -0.183 ----- 1.065 -1.500 1.550 RESID 63 (S): -0.963 0.396 ----- -1.021 3.155 -0.630 RESID 64 (S): 0.136 1.080 ----- -0.483 0.458 1.128 RESID 65 (F): 3.043 0.558 ----- -1.144 -4.353 0.036 RESID 66 (H): -2.137 0.189 ----- 1.125 1.301 -1.244 RESID 67 (R): 0.430 0.518 ----- -2.915 1.590 -1.611 RESID 68 (V): 9.493 -0.439 ----- 1.014 0.360 1.791 RESID 69 (I): 8.897 0.609 ----- -2.725 2.081 0.115 RESID 70 (P): ----- -0.570 ----- 3.068 -1.014 ----- RESID 71 (G): ----- ----- ----- 0.093 ----- ----- RESID 72 (F): -4.295 1.052 ----- -1.410 ----- -0.456 RESID 73 (M): -9.323 0.341 ----- -1.194 -0.306 0.539 RESID 74 (C): 4.385 -0.267 ----- -1.719 -0.625 0.753 RESID 75 (Q): 9.134 0.053 ----- 0.395 -1.944 0.773 RESID 76 (G): -2.497 ----- ----- 0.884 ----- -1.218 RESID 77 (G): -3.435 ----- ----- 2.610 ----- 1.955 RESID 78 (D): 6.470 -0.057 ----- -2.978 ----- 1.400 RESID 79 (F): -2.928 0.770 ----- -1.682 0.750 -1.569 RESID 80 (T): -0.726 0.705 ----- -1.737 1.153 -0.280 RESID 81 (A): 4.535 0.560 ----- -2.971 2.038 1.929 RESID 82 (G): 0.422 ----- ----- 1.138 ----- -0.669 RESID 83 (N): -5.310 0.282 ----- -1.557 ----- -1.271 RESID 84 (G): 0.741 ----- ----- 0.137 ----- 1.702 RESID 85 (T): -0.038 0.386 ----- -0.410 ----- -0.375 RESID 86 (G): 4.279 ----- ----- -2.407 ----- 0.773 RESID 87 (G): 1.003 ----- ----- -0.761 ----- 0.785 RESID 88 (E): -0.717 0.614 ----- 0.300 ----- -1.025 RESID 89 (S): 1.420 0.801 ----- -1.719 4.764 0.245 RESID 90 (I): -9.113 -0.459 ----- 3.875 -2.282 0.455 RESID 91 (Y): -1.002 0.238 ----- -2.999 0.293 -1.133 RESID 92 (G): -0.492 ----- ----- 0.376 ----- -0.179 RESID 93 (A): 2.224 0.174 ----- 1.955 ----- 1.161 RESID 94 (K): -6.540 0.972 ----- -1.697 2.276 -0.039 RESID 95 (F): -3.975 0.492 ----- -2.282 2.509 0.696 RESID 96 (A): -0.375 -0.777 ----- 2.818 -1.390 0.668 RESID 97 (D): -0.902 -0.454 ----- 1.263 -0.899 0.326 RESID 98 (E): 9.908 -0.760 ----- 3.773 1.264 0.957 RESID 99 (N): -15.676 -0.427 ----- -2.048 0.347 -1.903 RESID 100 (F): -2.481 1.266 ----- -1.900 -3.124 0.274 RESID 101 (I): 4.203 -1.076 ----- 4.974 0.270 0.234 RESID 102 (K): -3.911 0.663 ----- -2.663 -0.027 0.726 RESID 103 (K): 0.486 0.409 ----- -1.897 1.430 0.389 RESID 104 (H): 1.048 -0.461 ----- 2.279 -6.842 2.364 RESID 105 (T): -7.211 -0.458 ----- 0.440 -0.440 -1.405 RESID 106 (G): -7.337 ----- ----- 1.189 ----- -0.486 RESID 107 (P): ----- -0.999 ----- 1.456 ----- ----- RESID 108 (G): ----- ----- ----- 0.926 ----- ----- RESID 109 (I): 0.980 0.196 ----- -2.144 ----- -1.779 RESID 110 (L): 7.539 0.362 ----- 1.258 -0.381 0.271 RESID 111 (S): -3.592 0.839 ----- -2.192 3.669 0.440 RESID 112 (M): 0.811 0.185 ----- -0.758 -5.047 0.870 RESID 113 (A): 0.785 -0.443 ----- -0.216 -1.351 -0.187 RESID 114 (N): -6.995 -0.495 ----- 0.330 1.051 -0.622 RESID 115 (A): -0.250 0.108 ----- -1.049 -2.561 0.196 RESID 116 (G): -2.885 ----- ----- -2.905 ----- -0.541 RESID 117 (P): ----- -0.584 ----- 2.723 ----- ----- RESID 118 (N): ----- -0.544 ----- 0.355 -2.061 ----- RESID 119 (T): 1.548 0.186 ----- -0.203 0.328 2.383 RESID 120 (N): -1.156 -0.591 ----- 3.255 -1.576 -0.485 RESID 121 (G): -3.042 ----- ----- 1.943 ----- 0.722 RESID 122 (S): 1.791 -0.125 ----- 0.543 ----- 0.824 RESID 123 (Q): 7.084 1.030 ----- 0.399 3.596 -0.199 RESID 124 (F): -1.734 0.768 ----- -1.633 1.576 0.314 RESID 125 (F): -1.953 0.428 ----- -2.463 0.289 2.075 RESID 126 (I): 2.420 -0.449 ----- 1.560 -1.604 1.244 RESID 127 (C): 7.751 -0.292 ----- 3.067 -3.089 1.159 RESID 128 (T): -6.591 -0.807 ----- -0.114 -3.830 -0.249 RESID 129 (A): -1.164 0.018 ----- -1.294 3.523 -1.111 RESID 130 (K): -1.659 -0.745 ----- 3.072 -1.403 0.875 RESID 131 (T): 2.691 -0.574 ----- -5.439 0.132 -1.060 RESID 132 (E): 2.369 0.119 ----- 5.726 -3.232 1.170 RESID 133 (W): -2.973 -1.235 ----- 0.621 -2.798 0.378 RESID 134 (L): 0.317 0.037 ----- -1.562 -1.865 -0.603 RESID 135 (D): 5.991 0.813 ----- 1.005 -0.735 0.421 RESID 136 (G): 4.412 ----- ----- -1.006 ----- 1.934 RESID 137 (K): -8.073 -0.422 ----- -0.859 ----- -0.415 RESID 138 (H): -1.516 ----- ----- -1.101 2.554 -0.867 RESID 139 (V): 7.053 -0.818 ----- 0.105 -0.987 0.666 RESID 140 (V): 11.784 -0.140 ----- 1.371 -2.507 1.169 RESID 141 (F): -3.858 0.513 ----- -1.587 2.402 -0.728 RESID 142 (G): 0.636 ----- ----- 2.590 ----- -1.050 RESID 143 (Q): -4.344 0.358 ----- -2.430 ----- 1.381 RESID 144 (V): 8.627 -0.484 ----- 3.176 -3.295 1.320 RESID 145 (V): 1.170 0.501 ----- -0.845 0.550 1.178 RESID 146 (E): -2.531 0.105 ----- -0.381 2.742 -0.538 RESID 147 (G): 1.743 ----- ----- 2.387 ----- 1.199 RESID 148 (M): 3.840 0.403 ----- 0.081 ----- 0.393 RESID 149 (D): -2.782 0.009 ----- -0.649 -1.205 1.167 RESID 150 (V): 6.507 -0.221 ----- 0.167 0.171 -0.553 RESID 151 (V): -0.326 -0.564 ----- 2.727 -1.176 0.123 RESID 152 (K): -4.189 0.495 ----- -2.192 -1.438 -0.284 RESID 153 (A): 1.828 0.141 ----- -0.089 -1.003 0.213 RESID 154 (I): -0.139 -0.479 ----- 1.083 0.947 0.623 RESID 155 (E): 2.139 -0.241 ----- -0.485 1.487 0.783 RESID 156 (K): -4.716 0.009 ----- -0.413 -0.114 0.008 RESID 157 (V): -8.571 0.920 ----- -4.786 0.194 -0.531 RESID 158 (G): 5.748 ----- ----- -1.306 ----- 0.122 RESID 159 (S): -5.887 0.152 ----- 0.205 ----- 0.474 RESID 160 (S): 4.196 -0.375 ----- 4.838 -2.684 1.304 RESID 161 (S): -4.292 0.122 ----- -2.100 1.583 -0.775 RESID 162 (G): 6.679 ----- ----- -1.502 ----- 0.340 RESID 163 (R): -2.839 0.432 ----- 0.500 ----- -1.077 RESID 164 (T): 2.787 0.264 ----- -0.673 -1.713 1.237 RESID 165 (A): 3.136 -0.218 ----- 2.652 -0.412 0.871 RESID 166 (K): -11.262 0.277 ----- -5.043 5.843 -0.930 RESID 167 (K): 2.253 -0.439 ----- 2.959 -1.514 0.962 RESID 168 (V): 11.465 0.856 ----- -0.580 0.888 0.921 RESID 169 (V): 2.386 -0.550 ----- 0.445 3.307 0.091 RESID 170 (V): 1.035 -0.655 ----- 1.170 -6.462 0.750 RESID 171 (E): 6.071 -0.425 ----- 0.639 0.274 0.349 RESID 172 (D): -14.620 0.439 ----- -3.752 2.365 -0.310 RESID 173 (C): 2.162 0.176 ----- -3.570 1.872 1.400 RESID 174 (G): -3.437 ----- ----- 3.891 ----- -1.717 RESID 175 (Q): 1.825 0.802 ----- -1.142 ----- 1.884 RESID 176 (L): 5.557 0.063 ----- 2.169 -0.270 0.775 RESID 177 (S): -1.405 -0.170 ----- 0.628 0.353 -0.336 DATA CS_STAT_INFO N RMS: 5.125 ppm Count: 157 Average Difference: -0.074 +/- 5.141 ppm DATA CS_STAT_INFO HA RMS: 0.585 ppm Count: 191 Average Difference: -0.007 +/- 0.587 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: 2.216 ppm Count: 173 Average Difference: 0.194 +/- 2.214 ppm DATA CS_STAT_INFO CB RMS: 2.146 ppm Count: 126 Average Difference: 0.169 +/- 2.148 ppm DATA CS_STAT_INFO HN RMS: 1.020 ppm Count: 157 Average Difference: -0.276 +/- 0.986 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (F): N 122.249 122.249 121.029 1.220 RESID 2 (F): HA 4.730 4.730 4.395 0.335 RESID 2 (F): CA 57.735 57.735 58.779 -1.044 RESID 2 (F): CB 39.793 39.793 38.917 0.876 RESID 2 (F): H 8.379 8.379 8.233 0.146 RESID 3 (T): N 117.496 117.496 115.308 2.188 RESID 3 (T): CA 61.631 61.631 61.262 0.369 RESID 3 (T): CB 69.982 69.982 70.164 -0.182 RESID 3 (T): H 8.086 8.086 7.679 0.407 RESID 7 (P): HA 4.425 4.425 4.588 -0.163 RESID 7 (P): CA 62.500 62.500 61.142 1.358 RESID 7 (P): CB 32.050 32.050 30.945 1.105 RESID 8 (N): CA 51.400 51.400 52.331 -0.930 RESID 8 (N): CB 38.100 38.100 39.051 -0.951 RESID 9 (P): HA 4.750 4.750 4.488 0.262 RESID 9 (P): CA 63.016 63.016 62.243 0.773 RESID 9 (P): CB 33.320 33.320 31.755 1.565 RESID 10 (R): HA 5.639 5.639 4.308 1.331 RESID 10 (R): CA 54.672 54.672 56.273 -1.601 RESID 10 (R): CB 33.705 33.705 30.895 2.810 RESID 11 (V): N 115.123 115.123 119.672 -4.549 RESID 11 (V): HA 5.320 5.320 4.527 0.793 RESID 11 (V): CA 58.338 58.338 61.326 -2.988 RESID 11 (V): CB 35.714 35.714 35.096 0.618 RESID 11 (V): H 9.151 9.151 8.411 0.740 RESID 12 (F): N 116.080 116.080 123.330 -7.250 RESID 12 (F): HA 6.130 6.130 5.098 1.032 RESID 12 (F): CA 55.550 55.550 55.591 -0.041 RESID 12 (F): CB 44.022 44.022 42.626 1.397 RESID 12 (F): H 8.662 8.662 8.004 0.658 RESID 13 (F): N 116.177 116.177 122.811 -6.634 RESID 13 (F): HA 5.342 5.342 5.491 -0.149 RESID 13 (F): CA 53.220 53.220 55.378 -2.158 RESID 13 (F): CB 43.845 43.845 41.910 1.935 RESID 13 (F): H 8.961 8.961 7.644 1.317 RESID 14 (D): N 124.431 124.431 118.639 5.792 RESID 14 (D): HA 5.481 5.481 4.946 0.535 RESID 14 (D): CA 54.813 54.813 52.449 2.364 RESID 14 (D): CB 41.831 41.831 43.838 -2.007 RESID 14 (D): H 9.212 9.212 8.667 0.545 RESID 15 (M): N 118.594 118.594 122.347 -3.753 RESID 15 (M): HA 5.726 5.726 4.868 0.858 RESID 15 (M): CA 52.013 52.013 54.791 -2.778 RESID 15 (M): CB 31.692 31.692 33.953 -2.261 RESID 15 (M): H 8.683 8.683 8.726 -0.043 RESID 16 (S): N 118.039 118.039 121.792 -3.753 RESID 16 (S): HA 5.123 5.123 4.847 0.276 RESID 16 (S): CA 56.684 56.684 58.251 -1.567 RESID 16 (S): CB 65.897 65.897 66.040 -0.142 RESID 16 (S): H 9.728 9.728 8.198 1.530 RESID 17 (V): N 120.337 120.337 121.430 -1.093 RESID 17 (V): HA 4.718 4.718 4.683 0.035 RESID 17 (V): CA 61.450 61.450 60.984 0.466 RESID 17 (V): CB 34.587 34.587 34.968 -0.381 RESID 17 (V): H 8.633 8.633 8.479 0.154 RESID 18 (G): N 118.094 118.094 105.771 12.323 RESID 18 (G): CA 47.383 47.383 42.168 5.215 RESID 18 (G): H 9.764 9.764 7.867 1.897 RESID 19 (G): N 105.454 105.454 115.395 -9.941 RESID 19 (G): CA 44.888 44.888 46.679 -1.791 RESID 19 (G): H 9.266 9.266 8.288 0.978 RESID 20 (Q): N 118.974 118.974 120.065 -1.091 RESID 20 (Q): CA 52.016 52.016 55.769 -3.753 RESID 20 (Q): H 7.397 7.397 8.401 -1.004 RESID 21 (P): HA 4.271 4.271 4.861 -0.590 RESID 21 (P): CA 64.150 64.150 59.768 4.382 RESID 21 (P): CB 32.087 32.087 32.975 -0.888 RESID 22 (A): HA 4.678 4.678 4.133 0.545 RESID 22 (A): CA 51.291 51.291 52.663 -1.373 RESID 22 (A): CB 21.050 21.050 19.370 1.680 RESID 23 (G): N 105.987 105.987 113.945 -7.958 RESID 23 (G): CA 44.068 44.068 46.163 -2.095 RESID 23 (G): H 7.679 7.679 8.702 -1.023 RESID 24 (R): N 119.803 119.803 117.749 2.054 RESID 24 (R): HA 5.618 5.618 4.447 1.171 RESID 24 (R): CA 54.707 54.707 56.424 -1.717 RESID 24 (R): H 8.166 8.166 7.572 0.594 RESID 25 (I): N 125.907 125.907 119.703 6.204 RESID 25 (I): HA 4.610 4.610 4.870 -0.260 RESID 25 (I): CA 60.707 60.707 60.077 0.630 RESID 25 (I): CB 41.638 41.638 40.691 0.947 RESID 25 (I): H 9.465 9.465 8.190 1.275 RESID 26 (V): N 126.667 126.667 120.956 5.711 RESID 26 (V): HA 4.972 4.972 4.411 0.561 RESID 26 (V): CA 61.542 61.542 61.362 0.180 RESID 26 (V): CB 33.449 33.449 35.170 -1.721 RESID 26 (V): H 8.912 8.912 8.210 0.702 RESID 27 (M): N 127.395 127.395 126.491 0.904 RESID 27 (M): HA 4.899 4.899 4.777 0.121 RESID 27 (M): CA 54.199 54.199 54.465 -0.266 RESID 27 (M): CB 36.901 36.901 34.253 2.648 RESID 27 (M): H 9.502 9.502 8.051 1.451 RESID 28 (E): N 123.887 123.887 126.145 -2.258 RESID 28 (E): HA 4.917 4.917 4.930 -0.013 RESID 28 (E): CA 54.395 54.395 55.319 -0.924 RESID 28 (E): CB 32.923 32.923 34.056 -1.133 RESID 28 (E): H 8.896 8.896 8.613 0.283 RESID 29 (L): N 122.571 122.571 122.841 -0.270 RESID 29 (L): HA 4.752 4.752 4.437 0.315 RESID 29 (L): CA 51.900 51.900 53.599 -1.699 RESID 29 (L): CB 43.834 43.834 44.263 -0.429 RESID 29 (L): H 8.281 8.281 8.359 -0.078 RESID 30 (F): N 124.012 124.012 124.331 -0.319 RESID 30 (F): HA 5.112 5.112 4.592 0.520 RESID 30 (F): CA 52.997 52.997 56.592 -3.595 RESID 30 (F): CB 35.052 35.052 40.223 -5.171 RESID 30 (F): H 9.124 9.124 7.835 1.289 RESID 31 (A): N 131.163 131.163 124.366 6.797 RESID 31 (A): HA 3.890 3.890 4.438 -0.548 RESID 31 (A): CA 54.679 54.679 51.533 3.146 RESID 31 (A): CB 18.692 18.692 19.315 -0.623 RESID 31 (A): H 8.549 8.549 7.743 0.806 RESID 32 (D): N 113.866 113.866 125.955 -12.089 RESID 32 (D): HA 4.270 4.270 4.710 -0.440 RESID 32 (D): CA 55.214 55.214 55.432 -0.218 RESID 32 (D): CB 39.528 39.528 41.467 -1.939 RESID 32 (D): H 8.624 8.624 8.479 0.145 RESID 33 (T): N 114.350 114.350 112.795 1.555 RESID 33 (T): HA 4.410 4.410 4.170 0.240 RESID 33 (T): CA 64.778 64.778 64.663 0.115 RESID 33 (T): CB 70.914 70.914 68.817 2.098 RESID 33 (T): H 7.713 7.713 8.596 -0.883 RESID 34 (T): N 111.150 111.150 112.488 -1.338 RESID 34 (T): HA 4.550 4.550 4.193 0.357 RESID 34 (T): CA 57.488 57.488 64.851 -7.363 RESID 34 (T): CB 69.615 69.615 69.547 0.068 RESID 34 (T): H 8.672 8.672 8.352 0.320 RESID 35 (P): HA 4.490 4.490 4.913 -0.423 RESID 35 (P): CA 66.051 66.051 59.975 6.076 RESID 35 (P): CB 31.400 31.400 33.082 -1.682 RESID 36 (R): HA 4.048 4.048 4.290 -0.242 RESID 36 (R): CA 60.075 60.075 58.293 1.782 RESID 36 (R): CB 29.640 29.640 30.534 -0.894 RESID 37 (T): N 123.190 123.190 112.087 11.103 RESID 37 (T): HA 4.051 4.051 4.150 -0.099 RESID 37 (T): CA 67.405 67.405 65.457 1.948 RESID 37 (T): CB 68.938 68.938 67.672 1.266 RESID 37 (T): H 10.152 10.152 8.484 1.668 RESID 38 (A): N 125.206 125.206 121.922 3.284 RESID 38 (A): HA 4.140 4.140 3.909 0.231 RESID 38 (A): CA 55.748 55.748 56.258 -0.509 RESID 38 (A): CB 18.579 18.579 18.351 0.229 RESID 38 (A): H 9.031 9.031 7.864 1.167 RESID 39 (E): N 117.656 117.656 120.922 -3.266 RESID 39 (E): HA 4.528 4.528 4.282 0.246 RESID 39 (E): CA 58.126 58.126 59.553 -1.427 RESID 39 (E): CB 28.429 28.429 28.939 -0.510 RESID 39 (E): H 8.031 8.031 7.980 0.051 RESID 40 (N): N 115.188 115.188 117.843 -2.655 RESID 40 (N): HA 4.006 4.006 4.382 -0.376 RESID 40 (N): CA 56.750 56.750 56.400 0.350 RESID 40 (N): CB 40.005 40.005 38.329 1.676 RESID 40 (N): H 7.122 7.122 7.933 -0.811 RESID 41 (F): N 117.401 117.401 119.311 -1.910 RESID 41 (F): HA 4.080 4.080 4.092 -0.012 RESID 41 (F): CA 61.836 61.836 60.941 0.895 RESID 41 (F): CB 40.068 40.068 38.328 1.740 RESID 41 (F): H 6.997 6.997 7.650 -0.653 RESID 42 (R): N 118.815 118.815 120.448 -1.633 RESID 42 (R): HA 3.663 3.663 4.385 -0.722 RESID 42 (R): CA 60.544 60.544 59.813 0.731 RESID 42 (R): CB 30.322 30.322 30.408 -0.086 RESID 42 (R): H 8.964 8.964 7.519 1.445 RESID 43 (A): N 118.326 118.326 123.443 -5.117 RESID 43 (A): HA 4.130 4.130 3.878 0.252 RESID 43 (A): CA 54.383 54.383 55.786 -1.403 RESID 43 (A): CB 18.368 18.368 19.058 -0.691 RESID 43 (A): H 8.557 8.557 8.846 -0.289 RESID 44 (L): N 122.443 122.443 119.437 3.006 RESID 44 (L): HA 3.850 3.850 4.174 -0.324 RESID 44 (L): CA 56.788 56.788 57.553 -0.765 RESID 44 (L): CB 41.023 41.023 41.349 -0.326 RESID 44 (L): H 7.919 7.919 8.458 -0.539 RESID 45 (C): N 119.003 119.003 118.081 0.922 RESID 45 (C): HA 3.531 3.531 4.033 -0.502 RESID 45 (C): CA 63.917 63.917 61.449 2.468 RESID 45 (C): CB 27.008 27.008 27.013 -0.005 RESID 45 (C): H 7.877 7.877 7.630 0.247 RESID 46 (T): N 107.776 107.776 111.800 -4.024 RESID 46 (T): HA 4.423 4.423 3.998 0.425 RESID 46 (T): CA 62.810 62.810 67.671 -4.861 RESID 46 (T): CB 69.512 69.512 68.876 0.636 RESID 46 (T): H 7.810 7.810 8.496 -0.686 RESID 47 (G): N 110.328 110.328 106.950 3.378 RESID 47 (G): CA 44.979 44.979 48.510 -3.531 RESID 47 (G): H 8.021 8.021 7.703 0.318 RESID 48 (E): N 116.816 116.816 120.482 -3.666 RESID 48 (E): HA 4.129 4.129 3.761 0.368 RESID 48 (E): CA 58.071 58.071 56.521 1.550 RESID 48 (E): H 7.919 7.919 8.477 -0.558 RESID 49 (K): N 119.454 119.454 119.485 -0.031 RESID 49 (K): HA 4.296 4.296 3.910 0.386 RESID 49 (K): CA 54.513 54.513 58.447 -3.934 RESID 49 (K): CB 30.539 30.539 32.218 -1.679 RESID 49 (K): H 9.267 9.267 7.844 1.423 RESID 50 (G): N 106.177 106.177 104.241 1.936 RESID 50 (G): CA 45.984 45.984 45.282 0.702 RESID 50 (G): H 7.395 7.395 8.265 -0.870 RESID 51 (T): N 120.885 120.885 113.057 7.828 RESID 51 (T): HA 4.137 4.137 4.157 -0.020 RESID 51 (T): CA 62.895 62.895 61.315 1.580 RESID 51 (T): H 8.619 8.619 7.355 1.264 RESID 52 (G): N 112.534 112.534 110.981 1.553 RESID 52 (G): CA 44.276 44.276 46.182 -1.906 RESID 52 (G): H 8.441 8.441 8.362 0.079 RESID 53 (R): N 125.747 125.747 124.073 1.674 RESID 53 (R): HA 4.086 4.086 4.230 -0.144 RESID 53 (R): CA 58.689 58.689 55.568 3.121 RESID 53 (R): H 10.615 10.615 8.266 2.349 RESID 54 (S): N 113.827 113.827 118.842 -5.015 RESID 54 (S): HA 4.273 4.273 4.178 0.095 RESID 54 (S): CA 59.476 59.476 60.442 -0.966 RESID 54 (S): CB 64.099 64.099 63.175 0.924 RESID 54 (S): H 9.261 9.261 8.794 0.467 RESID 55 (G): N 108.891 108.891 106.064 2.827 RESID 55 (G): CA 45.106 45.106 45.960 -0.854 RESID 55 (G): H 7.867 7.867 8.165 -0.298 RESID 56 (K): N 119.787 119.787 120.431 -0.644 RESID 56 (K): CA 52.579 52.579 56.143 -3.564 RESID 56 (K): H 7.702 7.702 7.350 0.352 RESID 57 (P): HA 4.170 4.170 4.559 -0.389 RESID 57 (P): CA 63.485 63.485 62.087 1.398 RESID 57 (P): CB 32.245 32.245 33.292 -1.047 RESID 58 (L): HA 3.663 3.663 4.291 -0.628 RESID 58 (L): CA 52.558 52.558 54.769 -2.211 RESID 58 (L): CB 39.107 39.107 42.255 -3.148 RESID 59 (H): N 122.575 122.575 124.171 -1.596 RESID 59 (H): HA 5.292 5.292 4.479 0.813 RESID 59 (H): CA 51.334 51.334 55.249 -3.915 RESID 59 (H): CB 35.571 35.571 28.959 6.612 RESID 59 (H): H 6.567 6.567 8.572 -2.005 RESID 60 (Y): N 120.655 120.655 117.360 3.295 RESID 60 (Y): HA 4.525 4.525 4.902 -0.377 RESID 60 (Y): CA 57.055 57.055 56.273 0.782 RESID 60 (Y): CB 38.500 38.500 40.829 -2.329 RESID 60 (Y): H 8.266 8.266 6.903 1.363 RESID 61 (K): N 125.243 125.243 123.343 1.900 RESID 61 (K): HA 3.215 3.215 3.900 -0.685 RESID 61 (K): CA 58.914 58.914 58.024 0.890 RESID 61 (K): CB 32.175 32.175 32.963 -0.788 RESID 61 (K): H 5.785 5.785 8.561 -2.776 RESID 62 (D): N 122.680 122.680 118.807 3.873 RESID 62 (D): HA 4.164 4.164 4.308 -0.144 RESID 62 (D): CA 57.302 57.302 55.806 1.496 RESID 62 (D): CB 39.495 39.495 40.811 -1.316 RESID 62 (D): H 9.353 9.353 7.836 1.517 RESID 63 (S): N 114.639 114.639 118.300 -3.661 RESID 63 (S): HA 4.709 4.709 4.241 0.468 RESID 63 (S): CA 58.581 58.581 59.763 -1.182 RESID 63 (S): CB 65.438 65.438 62.350 3.088 RESID 63 (S): H 8.066 8.066 8.458 -0.392 RESID 64 (S): N 112.740 112.740 111.538 1.202 RESID 64 (S): HA 5.841 5.841 4.872 0.969 RESID 64 (S): CA 57.088 57.088 57.324 -0.236 RESID 64 (S): CB 67.033 67.033 66.271 0.762 RESID 64 (S): H 9.180 9.180 7.844 1.336 RESID 65 (F): N 124.057 124.057 121.634 2.423 RESID 65 (F): HA 5.331 5.331 5.131 0.200 RESID 65 (F): CA 55.961 55.961 57.047 -1.086 RESID 65 (F): CB 36.541 36.541 40.694 -4.153 RESID 65 (F): H 8.393 8.393 8.561 -0.168 RESID 66 (H): N 119.715 119.715 123.413 -3.698 RESID 66 (H): HA 4.673 4.673 4.603 0.070 RESID 66 (H): CA 57.298 57.298 56.383 0.915 RESID 66 (H): CB 31.650 31.650 30.200 1.450 RESID 66 (H): H 7.568 7.568 9.089 -1.521 RESID 67 (R): N 122.563 122.563 125.511 -2.948 RESID 67 (R): HA 5.053 5.053 4.083 0.970 RESID 67 (R): CA 54.809 54.809 59.039 -4.230 RESID 67 (R): CB 33.617 33.617 31.552 2.065 RESID 67 (R): H 6.920 6.920 8.620 -1.700 RESID 68 (V): N 127.173 127.173 111.831 15.342 RESID 68 (V): HA 4.456 4.456 4.332 0.124 RESID 68 (V): CA 62.063 62.063 61.376 0.687 RESID 68 (V): CB 35.492 35.492 34.237 1.255 RESID 68 (V): H 9.270 9.270 7.670 1.600 RESID 69 (I): N 127.524 127.524 118.489 9.035 RESID 69 (I): HA 5.150 5.150 4.592 0.558 RESID 69 (I): CA 57.698 57.698 60.592 -2.893 RESID 69 (I): CB 40.369 40.369 40.422 -0.053 RESID 69 (I): H 8.759 8.759 8.158 0.601 RESID 70 (P): HA 4.325 4.325 4.961 -0.636 RESID 70 (P): CA 63.240 63.240 59.724 3.516 RESID 70 (P): CB 32.028 32.028 34.746 -2.719 RESID 71 (G): CA 45.166 45.166 44.517 0.649 RESID 72 (F): N 119.119 119.119 123.332 -4.213 RESID 72 (F): HA 5.124 5.124 4.095 1.029 RESID 72 (F): CA 56.747 56.747 58.323 -1.576 RESID 72 (F): H 8.122 8.122 8.412 -0.290 RESID 73 (M): N 111.346 111.346 119.126 -7.780 RESID 73 (M): HA 5.215 5.215 4.815 0.400 RESID 73 (M): CA 54.949 54.949 55.827 -0.878 RESID 73 (M): CB 34.572 34.572 34.805 -0.233 RESID 73 (M): H 8.034 8.034 7.404 0.630 RESID 74 (C): N 115.076 115.076 113.121 1.955 RESID 74 (C): HA 4.834 4.834 5.299 -0.465 RESID 74 (C): CA 57.075 57.075 58.472 -1.397 RESID 74 (C): CB 30.417 30.417 31.922 -1.505 RESID 74 (C): H 8.451 8.451 7.911 0.540 RESID 75 (Q): N 125.950 125.950 120.918 5.032 RESID 75 (Q): HA 5.154 5.154 4.897 0.257 RESID 75 (Q): CA 54.166 54.166 53.861 0.305 RESID 75 (Q): CB 30.580 30.580 30.403 0.177 RESID 75 (Q): H 9.347 9.347 8.668 0.679 RESID 76 (G): N 109.779 109.779 113.504 -3.725 RESID 76 (G): CA 44.815 44.815 43.791 1.024 RESID 76 (G): H 7.139 7.139 8.217 -1.078 RESID 77 (G): N 105.815 105.815 108.704 -2.889 RESID 77 (G): CA 46.916 46.916 44.252 2.664 RESID 77 (G): H 9.445 9.445 7.371 2.074 RESID 78 (D): N 123.976 123.976 122.037 1.939 RESID 78 (D): HA 4.418 4.418 4.620 -0.202 RESID 78 (D): CA 51.877 51.877 52.590 -0.713 RESID 78 (D): H 10.073 10.073 8.541 1.532 RESID 79 (F): N 116.515 116.515 118.245 -1.730 RESID 79 (F): HA 4.982 4.982 4.674 0.308 RESID 79 (F): CA 56.110 56.110 57.585 -1.475 RESID 79 (F): CB 39.314 39.314 40.404 -1.090 RESID 79 (F): H 6.746 6.746 8.024 -1.278 RESID 80 (T): N 110.199 110.199 114.788 -4.589 RESID 80 (T): HA 4.682 4.682 4.200 0.482 RESID 80 (T): CA 62.309 62.309 64.354 -2.045 RESID 80 (T): CB 68.403 68.403 68.467 -0.064 RESID 80 (T): H 7.609 7.609 8.680 -1.071 RESID 81 (A): N 126.287 126.287 116.618 9.669 RESID 81 (A): HA 4.510 4.510 3.658 0.852 RESID 81 (A): CA 52.280 52.280 53.117 -0.837 RESID 81 (A): CB 20.818 20.818 18.968 1.850 RESID 81 (A): H 8.807 8.807 6.868 1.939 RESID 82 (G): N 104.706 104.706 106.647 -1.941 RESID 82 (G): CA 46.484 46.484 45.445 1.039 RESID 82 (G): H 7.315 7.315 7.556 -0.241 RESID 83 (N): N 112.987 112.987 118.493 -5.506 RESID 83 (N): HA 4.631 4.631 4.374 0.257 RESID 83 (N): CA 51.894 51.894 53.528 -1.634 RESID 83 (N): H 7.339 7.339 8.607 -1.268 RESID 84 (G): N 110.814 110.814 109.571 1.243 RESID 84 (G): CA 45.120 45.120 45.038 0.082 RESID 84 (G): H 9.683 9.683 8.130 1.553 RESID 85 (T): N 112.311 112.311 112.777 -0.466 RESID 85 (T): HA 4.428 4.428 3.960 0.468 RESID 85 (T): CA 62.541 62.541 62.197 0.345 RESID 85 (T): H 7.957 7.957 8.179 -0.222 RESID 86 (G): N 113.502 113.502 107.327 6.175 RESID 86 (G): CA 45.267 45.267 45.905 -0.638 RESID 86 (G): H 8.749 8.749 8.187 0.562 RESID 87 (G): N 109.717 109.717 108.750 0.967 RESID 87 (G): CA 43.341 43.341 44.097 -0.756 RESID 87 (G): H 8.495 8.495 7.469 1.026 RESID 88 (E): N 118.617 118.617 120.256 -1.639 RESID 88 (E): HA 4.471 4.471 3.977 0.494 RESID 88 (E): CA 56.495 56.495 56.438 0.057 RESID 88 (E): H 6.963 6.963 7.908 -0.945 RESID 89 (S): N 116.042 116.042 115.249 0.793 RESID 89 (S): HA 5.055 5.055 4.456 0.599 RESID 89 (S): CA 57.181 57.181 57.920 -0.739 RESID 89 (S): CB 68.648 68.648 64.166 4.482 RESID 89 (S): H 8.136 8.136 7.986 0.150 RESID 90 (I): N 112.122 112.122 123.355 -11.233 RESID 90 (I): HA 3.947 3.947 4.354 -0.407 RESID 90 (I): CA 63.782 63.782 59.665 4.117 RESID 90 (I): CB 37.210 37.210 39.732 -2.522 RESID 90 (I): H 8.592 8.592 8.315 0.277 RESID 91 (Y): N 120.066 120.066 121.438 -1.372 RESID 91 (Y): HA 4.663 4.663 4.223 0.440 RESID 91 (Y): CA 56.435 56.435 59.460 -3.025 RESID 91 (Y): CB 38.638 38.638 38.261 0.377 RESID 91 (Y): H 7.864 7.864 8.390 -0.526 RESID 92 (G): N 107.306 107.306 108.936 -1.630 RESID 92 (G): CA 44.446 44.446 46.181 -1.735 RESID 92 (G): H 7.268 7.268 7.482 -0.214 RESID 93 (A): N 124.504 124.504 119.490 5.014 RESID 93 (A): HA 4.243 4.243 4.044 0.199 RESID 93 (A): CA 54.687 54.687 51.719 2.968 RESID 93 (A): H 8.544 8.544 8.290 0.254 RESID 94 (K): N 113.707 113.707 118.280 -4.573 RESID 94 (K): HA 5.350 5.350 4.530 0.820 RESID 94 (K): CA 54.787 54.787 55.614 -0.827 RESID 94 (K): CB 35.549 35.549 34.847 0.702 RESID 94 (K): H 7.951 7.951 7.909 0.042 RESID 95 (F): N 116.805 116.805 119.027 -2.222 RESID 95 (F): HA 5.069 5.069 4.155 0.914 RESID 95 (F): CA 55.568 55.568 57.632 -2.064 RESID 95 (F): CB 42.117 42.117 39.461 2.656 RESID 95 (F): H 9.117 9.117 8.288 0.829 RESID 96 (A): N 122.182 122.182 121.442 0.740 RESID 96 (A): HA 3.810 3.810 4.360 -0.550 RESID 96 (A): CA 52.337 52.337 49.250 3.087 RESID 96 (A): CB 19.438 19.438 20.119 -0.681 RESID 96 (A): H 8.426 8.426 7.654 0.772 RESID 97 (D): N 119.569 119.569 123.702 -4.133 RESID 97 (D): HA 4.243 4.243 4.762 -0.519 RESID 97 (D): CA 54.666 54.666 53.178 1.488 RESID 97 (D): CB 41.020 41.020 41.611 -0.591 RESID 97 (D): H 8.863 8.863 8.719 0.144 RESID 98 (E): N 131.204 131.204 123.360 7.844 RESID 98 (E): HA 3.821 3.821 4.489 -0.668 RESID 98 (E): CA 60.439 60.439 57.043 3.396 RESID 98 (E): CB 31.955 31.955 30.643 1.312 RESID 98 (E): H 9.329 9.329 8.504 0.825 RESID 99 (N): N 106.625 106.625 121.313 -14.688 RESID 99 (N): HA 4.153 4.153 4.715 -0.562 RESID 99 (N): CA 52.911 52.911 53.388 -0.477 RESID 99 (N): CB 39.458 39.458 39.708 -0.250 RESID 99 (N): H 7.025 7.025 8.823 -1.798 RESID 100 (F): N 113.258 113.258 120.297 -7.039 RESID 100 (F): HA 5.970 5.970 4.705 1.265 RESID 100 (F): CA 55.865 55.865 57.934 -2.069 RESID 100 (F): CB 38.809 38.809 39.447 -0.638 RESID 100 (F): H 8.390 8.390 8.265 0.125 RESID 101 (I): N 120.720 120.720 125.226 -4.506 RESID 101 (I): HA 3.570 3.570 4.484 -0.914 RESID 101 (I): CA 65.420 65.420 60.726 4.694 RESID 101 (I): CB 38.582 38.582 38.855 -0.273 RESID 101 (I): H 8.165 8.165 8.590 -0.425 RESID 102 (K): N 116.404 116.404 119.551 -3.147 RESID 102 (K): HA 4.400 4.400 3.978 0.422 RESID 102 (K): CA 54.831 54.831 57.592 -2.761 RESID 102 (K): CB 32.079 32.079 32.264 -0.185 RESID 102 (K): H 8.371 8.371 7.670 0.701 RESID 103 (K): N 119.481 119.481 118.725 0.756 RESID 103 (K): HA 4.636 4.636 4.153 0.483 RESID 103 (K): CA 54.353 54.353 55.960 -1.607 RESID 103 (K): CB 34.482 34.482 32.869 1.613 RESID 103 (K): H 8.164 8.164 7.635 0.529 RESID 104 (H): N 122.337 122.337 119.784 2.553 RESID 104 (H): HA 4.380 4.380 4.496 -0.116 RESID 104 (H): CA 56.919 56.919 54.124 2.795 RESID 104 (H): CB 25.959 25.959 32.005 -6.046 RESID 104 (H): H 10.659 10.659 8.204 2.455 RESID 105 (T): N 110.537 110.537 115.424 -4.887 RESID 105 (T): HA 4.011 4.011 4.456 -0.445 RESID 105 (T): CA 63.274 63.274 62.582 0.692 RESID 105 (T): CB 69.557 69.557 68.423 1.134 RESID 105 (T): H 7.365 7.365 8.705 -1.340 RESID 106 (G): N 107.453 107.453 111.547 -4.094 RESID 106 (G): CA 45.888 45.888 44.140 1.748 RESID 106 (G): H 7.458 7.458 7.760 -0.302 RESID 107 (P): HA 3.800 3.800 4.660 -0.860 RESID 107 (P): CA 62.597 62.597 61.693 0.904 RESID 108 (G): CA 45.233 45.233 44.400 0.833 RESID 109 (I): N 122.328 122.328 121.804 0.524 RESID 109 (I): HA 3.999 3.999 3.793 0.206 RESID 109 (I): CA 59.490 59.490 61.593 -2.103 RESID 109 (I): H 6.757 6.757 8.872 -2.115 RESID 110 (L): N 128.166 128.166 120.733 7.433 RESID 110 (L): HA 4.962 4.962 4.469 0.493 RESID 110 (L): CA 53.455 53.455 51.906 1.549 RESID 110 (L): CB 42.714 42.714 43.001 -0.287 RESID 110 (L): H 7.724 7.724 7.512 0.212 RESID 111 (S): N 117.962 117.962 121.335 -3.373 RESID 111 (S): HA 5.363 5.363 4.500 0.863 RESID 111 (S): CA 54.986 54.986 57.219 -2.233 RESID 111 (S): CB 65.356 65.356 61.904 3.452 RESID 111 (S): H 8.367 8.367 8.039 0.328 RESID 112 (M): N 123.445 123.445 122.082 1.363 RESID 112 (M): HA 5.275 5.275 5.207 0.068 RESID 112 (M): CA 54.014 54.014 54.098 -0.084 RESID 112 (M): CB 31.138 31.138 34.794 -3.656 RESID 112 (M): H 8.653 8.653 7.810 0.843 RESID 113 (A): N 126.755 126.755 127.658 -0.903 RESID 113 (A): HA 4.220 4.220 4.784 -0.564 RESID 113 (A): CA 51.581 51.581 52.222 -0.641 RESID 113 (A): CB 19.443 19.443 20.842 -1.399 RESID 113 (A): H 8.000 8.000 8.118 -0.118 RESID 114 (N): N 114.010 114.010 121.979 -7.969 RESID 114 (N): HA 4.580 4.580 4.793 -0.213 RESID 114 (N): CA 54.074 54.074 53.101 0.973 RESID 114 (N): CB 40.572 40.572 39.158 1.414 RESID 114 (N): H 8.213 8.213 8.996 -0.783 RESID 115 (A): N 123.530 123.530 124.103 -0.573 RESID 115 (A): HA 4.825 4.825 4.555 0.270 RESID 115 (A): CA 50.485 50.485 52.332 -1.847 RESID 115 (A): CB 19.271 19.271 21.613 -2.342 RESID 115 (A): H 8.798 8.798 8.821 -0.023 RESID 116 (G): N 109.069 109.069 110.620 -1.551 RESID 116 (G): CA 43.576 43.576 46.710 -3.134 RESID 116 (G): H 8.029 8.029 8.760 -0.731 RESID 117 (P): HA 4.328 4.328 4.592 -0.264 RESID 117 (P): CA 63.971 63.971 61.380 2.591 RESID 118 (N): HA 4.022 4.022 4.642 -0.620 RESID 118 (N): CA 54.392 54.392 52.361 2.031 RESID 118 (N): CB 36.962 36.962 39.374 -2.412 RESID 119 (T): N 110.228 110.228 110.995 -0.767 RESID 119 (T): HA 4.453 4.453 4.077 0.376 RESID 119 (T): CA 60.187 60.187 63.679 -3.492 RESID 119 (T): CB 68.919 68.919 67.666 1.253 RESID 119 (T): H 10.198 10.198 8.705 1.493 RESID 120 (N): N 120.325 120.325 117.621 2.704 RESID 120 (N): HA 4.189 4.189 4.732 -0.543 RESID 120 (N): CA 55.899 55.899 52.221 3.678 RESID 120 (N): CB 39.417 39.417 41.239 -1.822 RESID 120 (N): H 7.286 7.286 8.021 -0.735 RESID 121 (G): N 111.023 111.023 113.704 -2.681 RESID 121 (G): CA 45.676 45.676 44.970 0.706 RESID 121 (G): H 9.108 9.108 8.254 0.854 RESID 122 (S): N 117.480 117.480 117.780 -0.300 RESID 122 (S): HA 4.731 4.731 4.683 0.048 RESID 122 (S): CA 57.725 57.725 57.618 0.107 RESID 122 (S): H 8.781 8.781 8.511 0.270 RESID 123 (Q): N 124.321 124.321 123.124 1.197 RESID 123 (Q): HA 5.264 5.264 4.125 1.139 RESID 123 (Q): CA 57.497 57.497 57.553 -0.056 RESID 123 (Q): CB 32.458 32.458 29.144 3.314 RESID 123 (Q): H 8.355 8.355 8.376 -0.021 RESID 124 (F): N 117.848 117.848 119.758 -1.910 RESID 124 (F): HA 5.691 5.691 4.892 0.799 RESID 124 (F): CA 55.477 55.477 56.990 -1.513 RESID 124 (F): CB 43.363 43.363 42.260 1.103 RESID 124 (F): H 7.912 7.912 7.582 0.330 RESID 125 (F): N 116.631 116.631 117.726 -1.095 RESID 125 (F): HA 5.623 5.623 5.572 0.051 RESID 125 (F): CA 54.168 54.168 55.938 -1.770 RESID 125 (F): CB 42.562 42.562 42.569 -0.007 RESID 125 (F): H 9.834 9.834 7.736 2.098 RESID 126 (I): N 118.431 118.431 115.746 2.685 RESID 126 (I): HA 4.790 4.790 5.234 -0.444 RESID 126 (I): CA 60.449 60.449 58.748 1.701 RESID 126 (I): CB 39.959 39.959 41.682 -1.723 RESID 126 (I): H 8.970 8.970 7.820 1.150 RESID 127 (C): N 125.611 125.611 117.526 8.085 RESID 127 (C): HA 4.680 4.680 5.178 -0.498 RESID 127 (C): CA 60.653 60.653 57.321 3.332 RESID 127 (C): CB 28.853 28.853 31.717 -2.864 RESID 127 (C): H 9.444 9.444 8.323 1.121 RESID 128 (T): N 115.119 115.119 122.080 -6.961 RESID 128 (T): HA 4.321 4.321 4.910 -0.589 RESID 128 (T): CA 60.918 60.918 61.823 -0.905 RESID 128 (T): CB 66.905 66.905 70.066 -3.161 RESID 128 (T): H 8.977 8.977 9.245 -0.268 RESID 129 (A): N 123.047 123.047 125.430 -2.383 RESID 129 (A): HA 4.370 4.370 4.186 0.184 RESID 129 (A): CA 50.621 50.621 53.409 -2.788 RESID 129 (A): CB 22.683 22.683 19.108 3.575 RESID 129 (A): H 7.635 7.635 8.722 -1.087 RESID 130 (K): N 120.192 120.192 120.194 -0.002 RESID 130 (K): HA 3.790 3.790 4.640 -0.850 RESID 130 (K): CA 58.081 58.081 55.044 3.037 RESID 130 (K): CB 32.873 32.873 34.993 -2.120 RESID 130 (K): H 8.688 8.688 7.777 0.911 RESID 131 (T): N 118.966 118.966 114.699 4.267 RESID 131 (T): HA 3.679 3.679 4.210 -0.531 RESID 131 (T): CA 57.133 57.133 63.239 -6.106 RESID 131 (T): CB 68.850 68.850 69.112 -0.262 RESID 131 (T): H 7.301 7.301 8.405 -1.104 RESID 132 (E): N 124.987 124.987 120.917 4.070 RESID 132 (E): HA 4.117 4.117 3.257 0.860 RESID 132 (E): CA 59.307 59.307 54.361 4.946 RESID 132 (E): CB 29.049 29.049 30.621 -1.572 RESID 132 (E): H 9.183 9.183 7.865 1.318 RESID 133 (W): N 117.798 117.798 125.946 -8.148 RESID 133 (W): HA 3.398 3.398 4.164 -0.766 RESID 133 (W): CA 58.902 58.902 60.031 -1.129 RESID 133 (W): CB 27.073 27.073 29.332 -2.259 RESID 133 (W): H 7.267 7.267 7.731 -0.464 RESID 134 (L): N 119.789 119.789 117.395 2.394 RESID 134 (L): HA 4.218 4.218 4.081 0.137 RESID 134 (L): CA 54.794 54.794 56.114 -1.321 RESID 134 (L): CB 39.144 39.144 40.935 -1.791 RESID 134 (L): H 6.994 6.994 7.335 -0.341 RESID 135 (D): N 122.293 122.293 118.134 4.159 RESID 135 (D): HA 5.135 5.135 4.424 0.711 RESID 135 (D): CA 55.914 55.914 54.845 1.069 RESID 135 (D): CB 39.594 39.594 40.126 -0.532 RESID 135 (D): H 7.630 7.630 6.975 0.655 RESID 136 (G): N 110.616 110.616 106.079 4.537 RESID 136 (G): CA 45.061 45.061 46.361 -1.300 RESID 136 (G): H 9.316 9.316 7.351 1.965 RESID 137 (K): N 114.952 114.952 122.455 -7.503 RESID 137 (K): HA 4.138 4.138 4.460 -0.322 RESID 137 (K): CA 56.083 56.083 56.775 -0.692 RESID 137 (K): H 7.650 7.650 7.882 -0.232 RESID 138 (H): N 119.090 119.090 120.786 -1.696 RESID 138 (H): CA 54.594 54.594 57.889 -3.295 RESID 138 (H): CB 31.953 31.953 29.769 2.184 RESID 138 (H): H 7.610 7.610 8.360 -0.750 RESID 139 (V): N 125.400 125.400 117.508 7.892 RESID 139 (V): HA 3.290 3.290 3.992 -0.702 RESID 139 (V): CA 63.945 63.945 62.671 1.274 RESID 139 (V): CB 31.620 31.620 32.261 -0.641 RESID 139 (V): H 8.520 8.520 7.913 0.607 RESID 140 (V): N 133.172 133.172 122.049 11.123 RESID 140 (V): HA 4.270 4.270 4.427 -0.157 RESID 140 (V): CA 63.007 63.007 61.632 1.375 RESID 140 (V): CB 31.519 31.519 33.931 -2.412 RESID 140 (V): H 9.754 9.754 8.440 1.314 RESID 141 (F): N 120.233 120.233 124.947 -4.714 RESID 141 (F): HA 5.381 5.381 4.845 0.536 RESID 141 (F): CA 55.965 55.965 57.560 -1.595 RESID 141 (F): CB 42.386 42.386 39.211 3.175 RESID 141 (F): H 7.995 7.995 8.761 -0.766 RESID 142 (G): N 111.971 111.971 110.507 1.464 RESID 142 (G): CA 46.112 46.112 43.796 2.316 RESID 142 (G): H 7.080 7.080 8.069 -0.989 RESID 143 (Q): N 113.946 113.946 116.662 -2.716 RESID 143 (Q): HA 5.004 5.004 4.678 0.326 RESID 143 (Q): CA 53.756 53.756 56.190 -2.434 RESID 143 (Q): H 8.279 8.279 6.914 1.365 RESID 144 (V): N 124.876 124.876 116.299 8.577 RESID 144 (V): HA 3.939 3.939 4.318 -0.379 RESID 144 (V): CA 64.212 64.212 60.934 3.278 RESID 144 (V): CB 32.481 32.481 35.700 -3.219 RESID 144 (V): H 9.252 9.252 7.905 1.347 RESID 145 (V): N 121.603 121.603 121.575 0.028 RESID 145 (V): HA 4.604 4.604 4.015 0.589 RESID 145 (V): CA 61.560 61.560 62.587 -1.027 RESID 145 (V): CB 33.130 33.130 32.406 0.724 RESID 145 (V): H 9.148 9.148 8.400 0.748 RESID 146 (E): N 120.880 120.880 123.076 -2.196 RESID 146 (E): HA 4.686 4.686 4.608 0.078 RESID 146 (E): CA 56.387 56.387 56.414 -0.027 RESID 146 (E): CB 33.504 33.504 30.576 2.928 RESID 146 (E): H 7.928 7.928 8.458 -0.530 RESID 147 (G): N 109.744 109.744 108.028 1.716 RESID 147 (G): CA 46.371 46.371 44.168 2.203 RESID 147 (G): H 8.838 8.838 7.531 1.307 RESID 148 (M): N 121.862 121.862 118.978 2.884 RESID 148 (M): HA 4.578 4.578 4.283 0.295 RESID 148 (M): CA 56.565 56.565 56.210 0.355 RESID 148 (M): H 8.979 8.979 8.793 0.186 RESID 149 (D): N 117.301 117.301 121.045 -3.744 RESID 149 (D): HA 4.316 4.316 4.259 0.057 RESID 149 (D): CA 57.010 57.010 57.669 -0.659 RESID 149 (D): CB 39.035 39.035 40.060 -1.025 RESID 149 (D): H 9.210 9.210 8.223 0.987 RESID 150 (V): N 125.069 125.069 117.157 7.912 RESID 150 (V): HA 3.684 3.684 3.868 -0.184 RESID 150 (V): CA 65.514 65.514 64.751 0.762 RESID 150 (V): CB 31.120 31.120 30.631 0.489 RESID 150 (V): H 7.607 7.607 8.062 -0.455 RESID 151 (V): N 119.588 119.588 119.738 -0.150 RESID 151 (V): HA 3.411 3.411 4.011 -0.600 RESID 151 (V): CA 67.164 67.164 64.261 2.903 RESID 151 (V): CB 30.889 30.889 32.139 -1.250 RESID 151 (V): H 7.363 7.363 7.261 0.102 RESID 152 (K): N 117.662 117.662 122.244 -4.582 RESID 152 (K): HA 4.198 4.198 3.754 0.444 RESID 152 (K): CA 58.629 58.629 60.972 -2.343 RESID 152 (K): CB 31.089 31.089 32.569 -1.480 RESID 152 (K): H 8.279 8.279 8.725 -0.446 RESID 153 (A): N 123.315 123.315 121.685 1.630 RESID 153 (A): HA 4.130 4.130 4.014 0.116 RESID 153 (A): CA 55.346 55.346 55.561 -0.215 RESID 153 (A): CB 17.569 17.569 18.586 -1.017 RESID 153 (A): H 7.664 7.664 7.534 0.130 RESID 154 (I): N 120.371 120.371 120.122 0.249 RESID 154 (I): HA 3.521 3.521 4.022 -0.501 RESID 154 (I): CA 65.190 65.190 64.060 1.130 RESID 154 (I): CB 37.982 37.982 37.046 0.936 RESID 154 (I): H 7.989 7.989 7.402 0.587 RESID 155 (E): N 119.367 119.367 117.539 1.828 RESID 155 (E): HA 3.584 3.584 3.816 -0.232 RESID 155 (E): CA 59.625 59.625 60.000 -0.375 RESID 155 (E): CB 30.922 30.922 29.516 1.406 RESID 155 (E): H 8.423 8.423 7.724 0.699 RESID 156 (K): N 114.011 114.011 120.298 -6.287 RESID 156 (K): HA 4.105 4.105 4.098 0.007 RESID 156 (K): CA 58.383 58.383 59.327 -0.944 RESID 156 (K): CB 32.791 32.791 32.586 0.205 RESID 156 (K): H 7.310 7.310 7.705 -0.395 RESID 157 (V): N 109.681 109.681 118.062 -8.381 RESID 157 (V): HA 4.841 4.841 3.897 0.944 RESID 157 (V): CA 60.325 60.325 65.045 -4.720 RESID 157 (V): CB 31.720 31.720 31.511 0.209 RESID 157 (V): H 7.770 7.770 8.250 -0.480 RESID 158 (G): N 107.458 107.458 101.810 5.648 RESID 158 (G): CA 44.331 44.331 45.189 -0.858 RESID 158 (G): H 7.670 7.670 7.408 0.262 RESID 159 (S): N 109.688 109.688 114.914 -5.226 RESID 159 (S): HA 4.825 4.825 4.409 0.416 RESID 159 (S): CA 57.999 57.999 58.390 -0.391 RESID 159 (S): H 8.157 8.157 7.609 0.548 RESID 160 (S): N 117.254 117.254 116.028 1.226 RESID 160 (S): HA 4.307 4.307 4.817 -0.510 RESID 160 (S): CA 62.054 62.054 57.066 4.988 RESID 160 (S): CB 62.590 62.590 66.800 -4.210 RESID 160 (S): H 9.236 9.236 7.842 1.394 RESID 161 (S): N 112.921 112.921 117.888 -4.967 RESID 161 (S): HA 4.460 4.460 4.198 0.262 RESID 161 (S): CA 59.109 59.109 61.436 -2.327 RESID 161 (S): CB 64.508 64.508 62.892 1.617 RESID 161 (S): H 7.984 7.984 8.886 -0.902 RESID 162 (G): N 113.398 113.398 108.374 5.024 RESID 162 (G): CA 44.653 44.653 45.613 -0.960 RESID 162 (G): H 8.134 8.134 7.892 0.242 RESID 163 (R): N 119.560 119.560 119.840 -0.280 RESID 163 (R): HA 4.400 4.400 3.966 0.434 RESID 163 (R): CA 56.842 56.842 55.930 0.912 RESID 163 (R): H 7.347 7.347 8.305 -0.958 RESID 164 (T): N 115.715 115.715 112.572 3.143 RESID 164 (T): HA 5.132 5.132 4.681 0.451 RESID 164 (T): CA 59.491 59.491 60.228 -0.737 RESID 164 (T): CB 70.652 70.652 71.695 -1.043 RESID 164 (T): H 8.752 8.752 7.696 1.056 RESID 165 (A): N 125.138 125.138 119.837 5.301 RESID 165 (A): HA 4.240 4.240 5.006 -0.766 RESID 165 (A): CA 53.464 53.464 49.792 3.671 RESID 165 (A): CB 19.776 19.776 21.492 -1.716 RESID 165 (A): H 9.426 9.426 8.174 1.252 RESID 166 (K): N 112.607 112.607 123.364 -10.757 RESID 166 (K): HA 4.504 4.504 4.182 0.322 RESID 166 (K): CA 53.398 53.398 58.512 -5.114 RESID 166 (K): CB 38.560 38.560 32.690 5.870 RESID 166 (K): H 7.267 7.267 8.530 -1.263 RESID 167 (K): N 120.513 120.513 118.256 2.257 RESID 167 (K): HA 4.061 4.061 4.474 -0.413 RESID 167 (K): CA 57.855 57.855 55.140 2.715 RESID 167 (K): CB 32.998 32.998 34.044 -1.046 RESID 167 (K): H 8.713 8.713 7.779 0.934 RESID 168 (V): N 132.743 132.743 119.697 13.046 RESID 168 (V): HA 4.884 4.884 4.119 0.765 RESID 168 (V): CA 62.093 62.093 62.028 0.065 RESID 168 (V): CB 33.166 33.166 32.723 0.443 RESID 168 (V): H 9.300 9.300 8.338 0.962 RESID 169 (V): N 127.043 127.043 117.409 9.634 RESID 169 (V): HA 4.527 4.527 5.005 -0.478 RESID 169 (V): CA 61.389 61.389 60.499 0.890 RESID 169 (V): CB 36.611 36.611 33.787 2.824 RESID 169 (V): H 8.498 8.498 8.193 0.305 RESID 170 (V): N 127.030 127.030 124.799 2.231 RESID 170 (V): HA 4.150 4.150 5.098 -0.948 RESID 170 (V): CA 61.342 61.342 60.181 1.161 RESID 170 (V): CB 29.876 29.876 36.869 -6.993 RESID 170 (V): H 8.654 8.654 8.417 0.237 RESID 171 (E): N 131.339 131.339 122.156 9.183 RESID 171 (E): HA 4.130 4.130 5.156 -1.026 RESID 171 (E): CA 57.890 57.890 54.370 3.519 RESID 171 (E): CB 29.594 29.594 29.598 -0.003 RESID 171 (E): H 8.799 8.799 8.384 0.415 RESID 172 (D): N 112.112 112.112 128.636 -16.524 RESID 172 (D): HA 4.869 4.869 4.477 0.392 RESID 172 (D): CA 52.927 52.927 56.558 -3.631 RESID 172 (D): CB 43.913 43.913 41.465 2.448 RESID 172 (D): H 8.134 8.134 8.673 -0.539 RESID 173 (C): N 115.570 115.570 115.080 0.490 RESID 173 (C): HA 4.709 4.709 4.586 0.123 RESID 173 (C): CA 55.263 55.263 58.960 -3.697 RESID 173 (C): CB 31.551 31.551 30.758 0.793 RESID 173 (C): H 8.819 8.819 7.423 1.396 RESID 174 (G): N 103.485 103.485 111.033 -7.548 RESID 174 (G): CA 45.524 45.524 42.894 2.630 RESID 174 (G): H 6.757 6.757 8.572 -1.815 RESID 175 (Q): N 121.005 121.005 123.436 -2.431 RESID 175 (Q): HA 5.044 5.044 4.311 0.733 RESID 175 (Q): CA 54.865 54.865 55.938 -1.073 RESID 175 (Q): H 9.149 9.149 7.216 1.933 RESID 176 (L): N 127.098 127.098 121.172 5.926 RESID 176 (L): HA 4.579 4.579 4.630 -0.051 RESID 176 (L): CA 55.403 55.403 53.237 2.166 RESID 176 (L): CB 43.872 43.872 43.519 0.353 RESID 176 (L): H 9.093 9.093 8.220 0.873 RESID 177 (S): N 120.707 120.707 123.889 -3.182 RESID 177 (S): HA 4.270 4.270 4.524 -0.254 RESID 177 (S): CA 60.298 60.298 59.888 0.410 RESID 177 (S): CB 64.203 64.203 63.906 0.297 RESID 177 (S): H 8.238 8.238 8.791 -0.553 N HA C CA CB H RESID 3 (T): 2.188 ----- ----- 0.369 -0.182 0.407 RESID 7 (P): ----- -0.163 ----- 1.358 1.105 ----- RESID 8 (N): ----- ----- ----- -0.930 -0.951 ----- RESID 9 (P): ----- 0.262 ----- 0.773 1.565 ----- RESID 10 (R): ----- 1.331 ----- -1.601 2.810 ----- RESID 11 (V): -4.549 0.793 ----- -2.988 0.618 0.740 RESID 12 (F): -7.250 1.032 ----- -0.041 1.397 0.658 RESID 13 (F): -6.634 -0.149 ----- -2.158 1.935 1.317 RESID 14 (D): 5.792 0.535 ----- 2.364 -2.007 0.545 RESID 15 (M): -3.753 0.858 ----- -2.778 -2.261 -0.043 RESID 16 (S): -3.753 0.276 ----- -1.567 -0.142 1.530 RESID 17 (V): -1.093 0.035 ----- 0.466 -0.381 0.154 RESID 18 (G): 12.323 ----- ----- 5.215 ----- 1.897 RESID 19 (G): -9.941 ----- ----- -1.791 ----- 0.978 RESID 20 (Q): -1.091 ----- ----- -3.753 ----- -1.004 RESID 21 (P): ----- -0.590 ----- 4.382 -0.888 ----- RESID 22 (A): ----- 0.545 ----- -1.373 1.680 ----- RESID 23 (G): -7.958 ----- ----- -2.095 ----- -1.023 RESID 24 (R): 2.054 1.171 ----- -1.717 ----- 0.594 RESID 25 (I): 6.204 -0.260 ----- 0.630 0.947 1.275 RESID 26 (V): 5.711 0.561 ----- 0.180 -1.721 0.702 RESID 27 (M): 0.904 0.121 ----- -0.266 2.648 1.451 RESID 28 (E): -2.258 -0.013 ----- -0.924 -1.133 0.283 RESID 29 (L): -0.270 0.315 ----- -1.699 -0.429 -0.078 RESID 30 (F): -0.319 0.520 ----- -3.595 -5.171 1.289 RESID 31 (A): 6.797 -0.548 ----- 3.146 -0.623 0.806 RESID 32 (D): -12.089 -0.440 ----- -0.218 -1.939 0.145 RESID 33 (T): 1.555 0.240 ----- 0.115 2.098 -0.883 RESID 34 (T): -1.338 0.357 ----- -7.363 0.068 0.320 RESID 35 (P): ----- -0.423 ----- 6.076 -1.682 ----- RESID 36 (R): ----- -0.242 ----- 1.782 -0.894 ----- RESID 37 (T): 11.103 -0.099 ----- 1.948 1.266 1.668 RESID 38 (A): 3.284 0.231 ----- -0.509 0.229 1.167 RESID 39 (E): -3.266 0.246 ----- -1.427 -0.510 0.051 RESID 40 (N): -2.655 -0.376 ----- 0.350 1.676 -0.811 RESID 41 (F): -1.910 -0.012 ----- 0.895 1.740 -0.653 RESID 42 (R): -1.633 -0.722 ----- 0.731 -0.086 1.445 RESID 43 (A): -5.117 0.252 ----- -1.403 -0.691 -0.289 RESID 44 (L): 3.006 -0.324 ----- -0.765 -0.326 -0.539 RESID 45 (C): 0.922 -0.502 ----- 2.468 -0.005 0.247 RESID 46 (T): -4.024 0.425 ----- -4.861 0.636 -0.686 RESID 47 (G): 3.378 ----- ----- -3.531 ----- 0.318 RESID 48 (E): -3.666 0.368 ----- 1.550 ----- -0.558 RESID 49 (K): -0.031 0.386 ----- -3.934 -1.679 1.423 RESID 50 (G): 1.936 ----- ----- 0.702 ----- -0.870 RESID 51 (T): 7.828 -0.020 ----- 1.580 ----- 1.264 RESID 52 (G): 1.553 ----- ----- -1.906 ----- 0.079 RESID 53 (R): 1.674 -0.144 ----- 3.121 ----- 2.349 RESID 54 (S): -5.015 0.095 ----- -0.966 0.924 0.467 RESID 55 (G): 2.827 ----- ----- -0.854 ----- -0.298 RESID 56 (K): -0.644 ----- ----- -3.564 ----- 0.352 RESID 57 (P): ----- -0.389 ----- 1.398 -1.047 ----- RESID 58 (L): ----- -0.628 ----- -2.211 -3.148 ----- RESID 59 (H): -1.596 0.813 ----- -3.915 6.612 -2.005 RESID 60 (Y): 3.295 -0.377 ----- 0.782 -2.329 1.363 RESID 61 (K): 1.900 -0.685 ----- 0.890 -0.788 -2.776 RESID 62 (D): 3.873 -0.144 ----- 1.496 -1.316 1.517 RESID 63 (S): -3.661 0.468 ----- -1.182 3.088 -0.392 RESID 64 (S): 1.202 0.969 ----- -0.236 0.762 1.336 RESID 65 (F): 2.423 0.200 ----- -1.086 -4.153 -0.168 RESID 66 (H): -3.698 0.070 ----- 0.915 1.450 -1.521 RESID 67 (R): -2.948 0.970 ----- -4.230 2.065 -1.700 RESID 68 (V): 15.342 0.124 ----- 0.687 1.255 1.600 RESID 69 (I): 9.035 0.558 ----- -2.893 -0.053 0.601 RESID 70 (P): ----- -0.636 ----- 3.516 -2.719 ----- RESID 71 (G): ----- ----- ----- 0.649 ----- ----- RESID 72 (F): -4.213 1.029 ----- -1.576 ----- -0.290 RESID 73 (M): -7.780 0.400 ----- -0.878 -0.233 0.630 RESID 74 (C): 1.955 -0.465 ----- -1.397 -1.505 0.540 RESID 75 (Q): 5.032 0.257 ----- 0.305 0.177 0.679 RESID 76 (G): -3.725 ----- ----- 1.024 ----- -1.078 RESID 77 (G): -2.889 ----- ----- 2.664 ----- 2.074 RESID 78 (D): 1.939 -0.202 ----- -0.713 ----- 1.532 RESID 79 (F): -1.730 0.308 ----- -1.475 -1.090 -1.278 RESID 80 (T): -4.589 0.482 ----- -2.045 -0.064 -1.071 RESID 81 (A): 9.669 0.852 ----- -0.837 1.850 1.939 RESID 82 (G): -1.941 ----- ----- 1.039 ----- -0.241 RESID 83 (N): -5.506 0.257 ----- -1.634 ----- -1.268 RESID 84 (G): 1.243 ----- ----- 0.082 ----- 1.553 RESID 85 (T): -0.466 0.468 ----- 0.345 ----- -0.222 RESID 86 (G): 6.175 ----- ----- -0.638 ----- 0.562 RESID 87 (G): 0.967 ----- ----- -0.756 ----- 1.026 RESID 88 (E): -1.639 0.494 ----- 0.057 ----- -0.945 RESID 89 (S): 0.793 0.599 ----- -0.739 4.482 0.150 RESID 90 (I): -11.233 -0.407 ----- 4.117 -2.522 0.277 RESID 91 (Y): -1.372 0.440 ----- -3.025 0.377 -0.526 RESID 92 (G): -1.630 ----- ----- -1.735 ----- -0.214 RESID 93 (A): 5.014 0.199 ----- 2.968 ----- 0.254 RESID 94 (K): -4.573 0.820 ----- -0.827 0.702 0.042 RESID 95 (F): -2.222 0.914 ----- -2.064 2.656 0.829 RESID 96 (A): 0.740 -0.550 ----- 3.087 -0.681 0.772 RESID 97 (D): -4.133 -0.519 ----- 1.488 -0.591 0.144 RESID 98 (E): 7.844 -0.668 ----- 3.396 1.312 0.825 RESID 99 (N): -14.688 -0.562 ----- -0.477 -0.250 -1.798 RESID 100 (F): -7.039 1.265 ----- -2.069 -0.638 0.125 RESID 101 (I): -4.506 -0.914 ----- 4.694 -0.273 -0.425 RESID 102 (K): -3.147 0.422 ----- -2.761 -0.185 0.701 RESID 103 (K): 0.756 0.483 ----- -1.607 1.613 0.529 RESID 104 (H): 2.553 -0.116 ----- 2.795 -6.046 2.455 RESID 105 (T): -4.887 -0.445 ----- 0.692 1.134 -1.340 RESID 106 (G): -4.094 ----- ----- 1.748 ----- -0.302 RESID 107 (P): ----- -0.860 ----- 0.904 ----- ----- RESID 108 (G): ----- ----- ----- 0.833 ----- ----- RESID 109 (I): 0.524 0.206 ----- -2.103 ----- -2.115 RESID 110 (L): 7.433 0.493 ----- 1.549 -0.287 0.212 RESID 111 (S): -3.373 0.863 ----- -2.233 3.452 0.328 RESID 112 (M): 1.363 0.068 ----- -0.084 -3.656 0.843 RESID 113 (A): -0.903 -0.564 ----- -0.641 -1.399 -0.118 RESID 114 (N): -7.969 -0.213 ----- 0.973 1.414 -0.783 RESID 115 (A): -0.573 0.270 ----- -1.847 -2.342 -0.023 RESID 116 (G): -1.551 ----- ----- -3.134 ----- -0.731 RESID 117 (P): ----- -0.264 ----- 2.591 ----- ----- RESID 118 (N): ----- -0.620 ----- 2.031 -2.412 ----- RESID 119 (T): -0.767 0.376 ----- -3.492 1.253 1.493 RESID 120 (N): 2.704 -0.543 ----- 3.678 -1.822 -0.735 RESID 121 (G): -2.681 ----- ----- 0.706 ----- 0.854 RESID 122 (S): -0.300 0.048 ----- 0.107 ----- 0.270 RESID 123 (Q): 1.197 1.139 ----- -0.056 3.314 -0.021 RESID 124 (F): -1.910 0.799 ----- -1.513 1.103 0.330 RESID 125 (F): -1.095 0.051 ----- -1.770 -0.007 2.098 RESID 126 (I): 2.685 -0.444 ----- 1.701 -1.723 1.150 RESID 127 (C): 8.085 -0.498 ----- 3.332 -2.864 1.121 RESID 128 (T): -6.961 -0.589 ----- -0.905 -3.161 -0.268 RESID 129 (A): -2.383 0.184 ----- -2.788 3.575 -1.087 RESID 130 (K): -0.002 -0.850 ----- 3.037 -2.120 0.911 RESID 131 (T): 4.267 -0.531 ----- -6.106 -0.262 -1.104 RESID 132 (E): 4.070 0.860 ----- 4.946 -1.572 1.318 RESID 133 (W): -8.148 -0.766 ----- -1.129 -2.259 -0.464 RESID 134 (L): 2.394 0.137 ----- -1.321 -1.791 -0.341 RESID 135 (D): 4.159 0.711 ----- 1.069 -0.532 0.655 RESID 136 (G): 4.537 ----- ----- -1.300 ----- 1.965 RESID 137 (K): -7.503 -0.322 ----- -0.692 ----- -0.232 RESID 138 (H): -1.696 ----- ----- -3.295 2.184 -0.750 RESID 139 (V): 7.892 -0.702 ----- 1.274 -0.641 0.607 RESID 140 (V): 11.123 -0.157 ----- 1.375 -2.412 1.314 RESID 141 (F): -4.714 0.536 ----- -1.595 3.175 -0.766 RESID 142 (G): 1.464 ----- ----- 2.316 ----- -0.989 RESID 143 (Q): -2.716 0.326 ----- -2.434 ----- 1.365 RESID 144 (V): 8.577 -0.379 ----- 3.278 -3.219 1.347 RESID 145 (V): 0.028 0.589 ----- -1.027 0.724 0.748 RESID 146 (E): -2.196 0.078 ----- -0.027 2.928 -0.530 RESID 147 (G): 1.716 ----- ----- 2.203 ----- 1.307 RESID 148 (M): 2.884 0.295 ----- 0.355 ----- 0.186 RESID 149 (D): -3.744 0.057 ----- -0.659 -1.025 0.987 RESID 150 (V): 7.912 -0.184 ----- 0.762 0.489 -0.455 RESID 151 (V): -0.150 -0.600 ----- 2.903 -1.250 0.102 RESID 152 (K): -4.582 0.444 ----- -2.343 -1.480 -0.446 RESID 153 (A): 1.630 0.116 ----- -0.215 -1.017 0.130 RESID 154 (I): 0.249 -0.501 ----- 1.130 0.936 0.587 RESID 155 (E): 1.828 -0.232 ----- -0.375 1.406 0.699 RESID 156 (K): -6.287 0.007 ----- -0.944 0.205 -0.395 RESID 157 (V): -8.381 0.944 ----- -4.720 0.209 -0.480 RESID 158 (G): 5.648 ----- ----- -0.858 ----- 0.262 RESID 159 (S): -5.226 0.416 ----- -0.391 ----- 0.548 RESID 160 (S): 1.226 -0.510 ----- 4.988 -4.210 1.394 RESID 161 (S): -4.967 0.262 ----- -2.327 1.617 -0.902 RESID 162 (G): 5.024 ----- ----- -0.960 ----- 0.242 RESID 163 (R): -0.280 0.434 ----- 0.912 ----- -0.958 RESID 164 (T): 3.143 0.451 ----- -0.737 -1.043 1.056 RESID 165 (A): 5.301 -0.766 ----- 3.671 -1.716 1.252 RESID 166 (K): -10.757 0.322 ----- -5.114 5.870 -1.263 RESID 167 (K): 2.257 -0.413 ----- 2.715 -1.046 0.934 RESID 168 (V): 13.046 0.765 ----- 0.065 0.443 0.962 RESID 169 (V): 9.634 -0.478 ----- 0.890 2.824 0.305 RESID 170 (V): 2.231 -0.948 ----- 1.161 -6.993 0.237 RESID 171 (E): 9.183 -1.026 ----- 3.519 -0.003 0.415 RESID 172 (D): -16.524 0.392 ----- -3.631 2.448 -0.539 RESID 173 (C): 0.490 0.123 ----- -3.697 0.793 1.396 RESID 174 (G): -7.548 ----- ----- 2.630 ----- -1.815 RESID 175 (Q): -2.431 0.733 ----- -1.073 ----- 1.933 RESID 176 (L): 5.926 -0.051 ----- 2.166 0.353 0.873 RESID 177 (S): -3.182 -0.254 ----- 0.410 0.297 -0.553 DATA CS_STAT_INFO N RMS: 5.327 ppm Count: 157 Average Difference: 0.101 +/- 5.344 ppm DATA CS_STAT_INFO HA RMS: 0.591 ppm Count: 191 Average Difference: -0.029 +/- 0.592 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: 2.320 ppm Count: 173 Average Difference: 0.144 +/- 2.322 ppm DATA CS_STAT_INFO CB RMS: 2.120 ppm Count: 126 Average Difference: 0.102 +/- 2.126 ppm DATA CS_STAT_INFO HN RMS: 1.017 ppm Count: 157 Average Difference: -0.247 +/- 0.990 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (F): N 122.249 122.249 121.334 0.915 RESID 2 (F): HA 4.730 4.730 4.538 0.192 RESID 2 (F): CA 57.735 57.735 57.698 0.037 RESID 2 (F): CB 39.793 39.793 39.742 0.051 RESID 2 (F): H 8.379 8.379 7.938 0.441 RESID 3 (T): N 117.496 117.496 115.281 2.215 RESID 3 (T): CA 61.631 61.631 61.609 0.022 RESID 3 (T): CB 69.982 69.982 70.438 -0.455 RESID 3 (T): H 8.086 8.086 8.314 -0.228 RESID 7 (P): HA 4.425 4.425 4.744 -0.319 RESID 7 (P): CA 62.500 62.500 61.043 1.457 RESID 7 (P): CB 32.050 32.050 31.553 0.497 RESID 8 (N): CA 51.400 51.400 53.393 -1.993 RESID 8 (N): CB 38.100 38.100 38.969 -0.869 RESID 9 (P): HA 4.750 4.750 4.882 -0.132 RESID 9 (P): CA 63.016 63.016 61.359 1.657 RESID 9 (P): CB 33.320 33.320 33.205 0.115 RESID 10 (R): HA 5.639 5.639 4.398 1.241 RESID 10 (R): CA 54.672 54.672 55.875 -1.203 RESID 10 (R): CB 33.705 33.705 31.401 2.304 RESID 11 (V): N 115.123 115.123 119.731 -4.608 RESID 11 (V): HA 5.320 5.320 4.427 0.893 RESID 11 (V): CA 58.338 58.338 61.336 -2.998 RESID 11 (V): CB 35.714 35.714 35.301 0.413 RESID 11 (V): H 9.151 9.151 8.260 0.891 RESID 12 (F): N 116.080 116.080 122.699 -6.619 RESID 12 (F): HA 6.130 6.130 4.937 1.193 RESID 12 (F): CA 55.550 55.550 55.503 0.047 RESID 12 (F): CB 44.022 44.022 42.589 1.433 RESID 12 (F): H 8.662 8.662 8.007 0.655 RESID 13 (F): N 116.177 116.177 122.702 -6.525 RESID 13 (F): HA 5.342 5.342 5.478 -0.136 RESID 13 (F): CA 53.220 53.220 54.925 -1.705 RESID 13 (F): CB 43.845 43.845 41.968 1.877 RESID 13 (F): H 8.961 8.961 7.485 1.476 RESID 14 (D): N 124.431 124.431 118.732 5.699 RESID 14 (D): HA 5.481 5.481 4.876 0.605 RESID 14 (D): CA 54.813 54.813 52.720 2.093 RESID 14 (D): CB 41.831 41.831 44.383 -2.552 RESID 14 (D): H 9.212 9.212 8.913 0.299 RESID 15 (M): N 118.594 118.594 123.023 -4.429 RESID 15 (M): HA 5.726 5.726 4.901 0.825 RESID 15 (M): CA 52.013 52.013 54.788 -2.776 RESID 15 (M): CB 31.692 31.692 33.944 -2.252 RESID 15 (M): H 8.683 8.683 8.360 0.323 RESID 16 (S): N 118.039 118.039 121.589 -3.550 RESID 16 (S): HA 5.123 5.123 4.954 0.169 RESID 16 (S): CA 56.684 56.684 58.050 -1.366 RESID 16 (S): CB 65.897 65.897 66.027 -0.130 RESID 16 (S): H 9.728 9.728 7.971 1.757 RESID 17 (V): N 120.337 120.337 121.439 -1.102 RESID 17 (V): HA 4.718 4.718 4.772 -0.054 RESID 17 (V): CA 61.450 61.450 61.526 -0.076 RESID 17 (V): CB 34.587 34.587 35.235 -0.648 RESID 17 (V): H 8.633 8.633 8.475 0.158 RESID 18 (G): N 118.094 118.094 107.184 10.910 RESID 18 (G): CA 47.383 47.383 41.781 5.603 RESID 18 (G): H 9.764 9.764 8.394 1.370 RESID 19 (G): N 105.454 105.454 117.533 -12.079 RESID 19 (G): CA 44.888 44.888 46.417 -1.529 RESID 19 (G): H 9.266 9.266 8.559 0.707 RESID 20 (Q): N 118.974 118.974 115.494 3.480 RESID 20 (Q): CA 52.016 52.016 55.501 -3.485 RESID 20 (Q): H 7.397 7.397 8.434 -1.037 RESID 21 (P): HA 4.271 4.271 4.757 -0.486 RESID 21 (P): CA 64.150 64.150 59.444 4.707 RESID 21 (P): CB 32.087 32.087 32.649 -0.562 RESID 22 (A): HA 4.678 4.678 4.093 0.585 RESID 22 (A): CA 51.291 51.291 52.612 -1.321 RESID 22 (A): CB 21.050 21.050 18.394 2.656 RESID 23 (G): N 105.987 105.987 113.637 -7.650 RESID 23 (G): CA 44.068 44.068 46.508 -2.440 RESID 23 (G): H 7.679 7.679 8.394 -0.715 RESID 24 (R): N 119.803 119.803 116.444 3.359 RESID 24 (R): HA 5.618 5.618 4.391 1.227 RESID 24 (R): CA 54.707 54.707 56.245 -1.538 RESID 24 (R): H 8.166 8.166 7.425 0.741 RESID 25 (I): N 125.907 125.907 119.524 6.383 RESID 25 (I): HA 4.610 4.610 4.641 -0.031 RESID 25 (I): CA 60.707 60.707 60.582 0.125 RESID 25 (I): CB 41.638 41.638 40.989 0.649 RESID 25 (I): H 9.465 9.465 8.354 1.111 RESID 26 (V): N 126.667 126.667 121.933 4.734 RESID 26 (V): HA 4.972 4.972 4.427 0.545 RESID 26 (V): CA 61.542 61.542 61.508 0.034 RESID 26 (V): CB 33.449 33.449 34.406 -0.957 RESID 26 (V): H 8.912 8.912 8.295 0.617 RESID 27 (M): N 127.395 127.395 127.107 0.288 RESID 27 (M): HA 4.899 4.899 4.834 0.065 RESID 27 (M): CA 54.199 54.199 54.317 -0.118 RESID 27 (M): CB 36.901 36.901 34.590 2.311 RESID 27 (M): H 9.502 9.502 8.033 1.469 RESID 28 (E): N 123.887 123.887 126.251 -2.364 RESID 28 (E): HA 4.917 4.917 4.914 0.003 RESID 28 (E): CA 54.395 54.395 55.394 -0.999 RESID 28 (E): CB 32.923 32.923 34.470 -1.547 RESID 28 (E): H 8.896 8.896 9.007 -0.111 RESID 29 (L): N 122.571 122.571 122.047 0.524 RESID 29 (L): HA 4.752 4.752 4.469 0.283 RESID 29 (L): CA 51.900 51.900 53.919 -2.019 RESID 29 (L): CB 43.834 43.834 43.800 0.034 RESID 29 (L): H 8.281 8.281 8.118 0.163 RESID 30 (F): N 124.012 124.012 122.383 1.629 RESID 30 (F): HA 5.112 5.112 4.643 0.469 RESID 30 (F): CA 52.997 52.997 56.623 -3.626 RESID 30 (F): CB 35.052 35.052 40.328 -5.276 RESID 30 (F): H 9.124 9.124 7.850 1.274 RESID 31 (A): N 131.163 131.163 124.013 7.150 RESID 31 (A): HA 3.890 3.890 4.432 -0.542 RESID 31 (A): CA 54.679 54.679 51.693 2.986 RESID 31 (A): CB 18.692 18.692 19.279 -0.587 RESID 31 (A): H 8.549 8.549 7.829 0.720 RESID 32 (D): N 113.866 113.866 126.495 -12.629 RESID 32 (D): HA 4.270 4.270 4.640 -0.370 RESID 32 (D): CA 55.214 55.214 55.949 -0.735 RESID 32 (D): CB 39.528 39.528 41.102 -1.574 RESID 32 (D): H 8.624 8.624 8.587 0.037 RESID 33 (T): N 114.350 114.350 112.804 1.546 RESID 33 (T): HA 4.410 4.410 4.162 0.248 RESID 33 (T): CA 64.778 64.778 64.632 0.146 RESID 33 (T): CB 70.914 70.914 68.730 2.184 RESID 33 (T): H 7.713 7.713 8.532 -0.819 RESID 34 (T): N 111.150 111.150 113.138 -1.988 RESID 34 (T): HA 4.550 4.550 4.181 0.369 RESID 34 (T): CA 57.488 57.488 65.082 -7.594 RESID 34 (T): CB 69.615 69.615 69.412 0.203 RESID 34 (T): H 8.672 8.672 8.351 0.321 RESID 35 (P): HA 4.490 4.490 4.930 -0.440 RESID 35 (P): CA 66.051 66.051 61.389 4.662 RESID 35 (P): CB 31.400 31.400 33.384 -1.984 RESID 36 (R): HA 4.048 4.048 4.363 -0.315 RESID 36 (R): CA 60.075 60.075 57.886 2.189 RESID 36 (R): CB 29.640 29.640 30.797 -1.157 RESID 37 (T): N 123.190 123.190 112.438 10.752 RESID 37 (T): HA 4.051 4.051 4.157 -0.106 RESID 37 (T): CA 67.405 67.405 65.138 2.267 RESID 37 (T): CB 68.938 68.938 67.138 1.800 RESID 37 (T): H 10.152 10.152 8.566 1.586 RESID 38 (A): N 125.206 125.206 122.883 2.323 RESID 38 (A): HA 4.140 4.140 4.098 0.042 RESID 38 (A): CA 55.748 55.748 56.541 -0.792 RESID 38 (A): CB 18.579 18.579 18.749 -0.170 RESID 38 (A): H 9.031 9.031 7.889 1.142 RESID 39 (E): N 117.656 117.656 120.689 -3.033 RESID 39 (E): HA 4.528 4.528 4.274 0.254 RESID 39 (E): CA 58.126 58.126 59.525 -1.399 RESID 39 (E): CB 28.429 28.429 28.834 -0.405 RESID 39 (E): H 8.031 8.031 8.040 -0.009 RESID 40 (N): N 115.188 115.188 117.758 -2.570 RESID 40 (N): HA 4.006 4.006 4.383 -0.377 RESID 40 (N): CA 56.750 56.750 56.073 0.677 RESID 40 (N): CB 40.005 40.005 38.345 1.660 RESID 40 (N): H 7.122 7.122 8.016 -0.894 RESID 41 (F): N 117.401 117.401 119.911 -2.510 RESID 41 (F): HA 4.080 4.080 4.073 0.007 RESID 41 (F): CA 61.836 61.836 61.297 0.539 RESID 41 (F): CB 40.068 40.068 38.849 1.219 RESID 41 (F): H 6.997 6.997 7.689 -0.692 RESID 42 (R): N 118.815 118.815 119.423 -0.608 RESID 42 (R): HA 3.663 3.663 4.222 -0.559 RESID 42 (R): CA 60.544 60.544 59.583 0.961 RESID 42 (R): CB 30.322 30.322 30.169 0.153 RESID 42 (R): H 8.964 8.964 7.574 1.390 RESID 43 (A): N 118.326 118.326 123.472 -5.146 RESID 43 (A): HA 4.130 4.130 3.781 0.349 RESID 43 (A): CA 54.383 54.383 55.705 -1.322 RESID 43 (A): CB 18.368 18.368 18.912 -0.544 RESID 43 (A): H 8.557 8.557 8.743 -0.186 RESID 44 (L): N 122.443 122.443 119.745 2.698 RESID 44 (L): HA 3.850 3.850 4.044 -0.194 RESID 44 (L): CA 56.788 56.788 57.751 -0.963 RESID 44 (L): CB 41.023 41.023 41.515 -0.492 RESID 44 (L): H 7.919 7.919 8.468 -0.549 RESID 45 (C): N 119.003 119.003 116.906 2.097 RESID 45 (C): HA 3.531 3.531 4.084 -0.553 RESID 45 (C): CA 63.917 63.917 61.682 2.235 RESID 45 (C): CB 27.008 27.008 27.302 -0.294 RESID 45 (C): H 7.877 7.877 7.481 0.396 RESID 46 (T): N 107.776 107.776 110.561 -2.785 RESID 46 (T): HA 4.423 4.423 3.922 0.501 RESID 46 (T): CA 62.810 62.810 65.129 -2.320 RESID 46 (T): CB 69.512 69.512 69.061 0.451 RESID 46 (T): H 7.810 7.810 8.267 -0.457 RESID 47 (G): N 110.328 110.328 106.526 3.802 RESID 47 (G): CA 44.979 44.979 48.203 -3.224 RESID 47 (G): H 8.021 8.021 7.880 0.141 RESID 48 (E): N 116.816 116.816 121.081 -4.265 RESID 48 (E): HA 4.129 4.129 3.978 0.151 RESID 48 (E): CA 58.071 58.071 56.644 1.427 RESID 48 (E): H 7.919 7.919 8.476 -0.557 RESID 49 (K): N 119.454 119.454 119.134 0.320 RESID 49 (K): HA 4.296 4.296 3.874 0.422 RESID 49 (K): CA 54.513 54.513 58.451 -3.938 RESID 49 (K): CB 30.539 30.539 32.307 -1.768 RESID 49 (K): H 9.267 9.267 7.903 1.364 RESID 50 (G): N 106.177 106.177 105.180 0.997 RESID 50 (G): CA 45.984 45.984 45.317 0.667 RESID 50 (G): H 7.395 7.395 8.347 -0.952 RESID 51 (T): N 120.885 120.885 113.514 7.371 RESID 51 (T): HA 4.137 4.137 4.108 0.029 RESID 51 (T): CA 62.895 62.895 61.327 1.569 RESID 51 (T): H 8.619 8.619 7.221 1.398 RESID 52 (G): N 112.534 112.534 111.627 0.907 RESID 52 (G): CA 44.276 44.276 46.407 -2.131 RESID 52 (G): H 8.441 8.441 8.290 0.151 RESID 53 (R): N 125.747 125.747 124.040 1.707 RESID 53 (R): HA 4.086 4.086 4.176 -0.090 RESID 53 (R): CA 58.689 58.689 55.617 3.072 RESID 53 (R): H 10.615 10.615 8.153 2.462 RESID 54 (S): N 113.827 113.827 119.311 -5.484 RESID 54 (S): HA 4.273 4.273 4.160 0.113 RESID 54 (S): CA 59.476 59.476 60.554 -1.079 RESID 54 (S): CB 64.099 64.099 63.174 0.925 RESID 54 (S): H 9.261 9.261 8.794 0.467 RESID 55 (G): N 108.891 108.891 105.990 2.901 RESID 55 (G): CA 45.106 45.106 46.106 -1.000 RESID 55 (G): H 7.867 7.867 8.167 -0.300 RESID 56 (K): N 119.787 119.787 120.398 -0.611 RESID 56 (K): CA 52.579 52.579 56.020 -3.442 RESID 56 (K): H 7.702 7.702 7.368 0.334 RESID 57 (P): HA 4.170 4.170 4.642 -0.472 RESID 57 (P): CA 63.485 63.485 61.238 2.247 RESID 57 (P): CB 32.245 32.245 33.253 -1.008 RESID 58 (L): HA 3.663 3.663 4.293 -0.630 RESID 58 (L): CA 52.558 52.558 54.999 -2.441 RESID 58 (L): CB 39.107 39.107 42.360 -3.253 RESID 59 (H): N 122.575 122.575 124.152 -1.577 RESID 59 (H): HA 5.292 5.292 4.736 0.556 RESID 59 (H): CA 51.334 51.334 55.401 -4.067 RESID 59 (H): CB 35.571 35.571 30.530 5.041 RESID 59 (H): H 6.567 6.567 8.445 -1.878 RESID 60 (Y): N 120.655 120.655 122.567 -1.912 RESID 60 (Y): HA 4.525 4.525 4.745 -0.220 RESID 60 (Y): CA 57.055 57.055 57.629 -0.574 RESID 60 (Y): CB 38.500 38.500 41.235 -2.735 RESID 60 (Y): H 8.266 8.266 8.154 0.112 RESID 61 (K): N 125.243 125.243 123.927 1.316 RESID 61 (K): HA 3.215 3.215 4.044 -0.829 RESID 61 (K): CA 58.914 58.914 57.229 1.685 RESID 61 (K): CB 32.175 32.175 33.838 -1.663 RESID 61 (K): H 5.785 5.785 8.856 -3.071 RESID 62 (D): N 122.680 122.680 117.809 4.871 RESID 62 (D): HA 4.164 4.164 4.604 -0.440 RESID 62 (D): CA 57.302 57.302 54.486 2.816 RESID 62 (D): CB 39.495 39.495 41.338 -1.843 RESID 62 (D): H 9.353 9.353 7.606 1.747 RESID 63 (S): N 114.639 114.639 114.165 0.474 RESID 63 (S): HA 4.709 4.709 4.228 0.481 RESID 63 (S): CA 58.581 58.581 59.635 -1.054 RESID 63 (S): CB 65.438 65.438 62.112 3.326 RESID 63 (S): H 8.066 8.066 8.586 -0.520 RESID 64 (S): N 112.740 112.740 112.299 0.441 RESID 64 (S): HA 5.841 5.841 4.779 1.062 RESID 64 (S): CA 57.088 57.088 57.149 -0.061 RESID 64 (S): CB 67.033 67.033 66.541 0.492 RESID 64 (S): H 9.180 9.180 7.804 1.376 RESID 65 (F): N 124.057 124.057 121.217 2.840 RESID 65 (F): HA 5.331 5.331 5.194 0.137 RESID 65 (F): CA 55.961 55.961 56.149 -0.188 RESID 65 (F): CB 36.541 36.541 40.820 -4.279 RESID 65 (F): H 8.393 8.393 8.316 0.076 RESID 66 (H): N 119.715 119.715 122.770 -3.055 RESID 66 (H): HA 4.673 4.673 4.503 0.170 RESID 66 (H): CA 57.298 57.298 56.197 1.101 RESID 66 (H): CB 31.650 31.650 30.154 1.496 RESID 66 (H): H 7.568 7.568 9.082 -1.514 RESID 67 (R): N 122.563 122.563 124.821 -2.258 RESID 67 (R): HA 5.053 5.053 4.064 0.989 RESID 67 (R): CA 54.809 54.809 59.242 -4.433 RESID 67 (R): CB 33.617 33.617 31.649 1.968 RESID 67 (R): H 6.920 6.920 8.417 -1.497 RESID 68 (V): N 127.173 127.173 112.055 15.118 RESID 68 (V): HA 4.456 4.456 4.565 -0.109 RESID 68 (V): CA 62.063 62.063 60.742 1.321 RESID 68 (V): CB 35.492 35.492 35.005 0.487 RESID 68 (V): H 9.270 9.270 7.405 1.865 RESID 69 (I): N 127.524 127.524 115.560 11.964 RESID 69 (I): HA 5.150 5.150 4.713 0.437 RESID 69 (I): CA 57.698 57.698 59.113 -1.415 RESID 69 (I): CB 40.369 40.369 41.216 -0.847 RESID 69 (I): H 8.759 8.759 8.023 0.736 RESID 70 (P): HA 4.325 4.325 4.999 -0.674 RESID 70 (P): CA 63.240 63.240 60.221 3.019 RESID 70 (P): CB 32.028 32.028 35.362 -3.334 RESID 71 (G): CA 45.166 45.166 44.520 0.646 RESID 72 (F): N 119.119 119.119 123.901 -4.782 RESID 72 (F): HA 5.124 5.124 4.168 0.956 RESID 72 (F): CA 56.747 56.747 58.464 -1.717 RESID 72 (F): H 8.122 8.122 8.692 -0.570 RESID 73 (M): N 111.346 111.346 117.913 -6.567 RESID 73 (M): HA 5.215 5.215 4.942 0.273 RESID 73 (M): CA 54.949 54.949 55.909 -0.960 RESID 73 (M): CB 34.572 34.572 34.934 -0.362 RESID 73 (M): H 8.034 8.034 7.514 0.520 RESID 74 (C): N 115.076 115.076 112.463 2.613 RESID 74 (C): HA 4.834 4.834 5.140 -0.306 RESID 74 (C): CA 57.075 57.075 58.366 -1.291 RESID 74 (C): CB 30.417 30.417 30.923 -0.506 RESID 74 (C): H 8.451 8.451 7.799 0.652 RESID 75 (Q): N 125.950 125.950 120.056 5.894 RESID 75 (Q): HA 5.154 5.154 4.849 0.305 RESID 75 (Q): CA 54.166 54.166 54.254 -0.088 RESID 75 (Q): CB 30.580 30.580 31.425 -0.845 RESID 75 (Q): H 9.347 9.347 8.743 0.604 RESID 76 (G): N 109.779 109.779 111.750 -1.971 RESID 76 (G): CA 44.815 44.815 43.919 0.896 RESID 76 (G): H 7.139 7.139 8.584 -1.445 RESID 77 (G): N 105.815 105.815 106.722 -0.907 RESID 77 (G): CA 46.916 46.916 44.045 2.871 RESID 77 (G): H 9.445 9.445 7.858 1.587 RESID 78 (D): N 123.976 123.976 118.720 5.256 RESID 78 (D): HA 4.418 4.418 4.268 0.150 RESID 78 (D): CA 51.877 51.877 54.540 -2.663 RESID 78 (D): H 10.073 10.073 8.591 1.482 RESID 79 (F): N 116.515 116.515 117.620 -1.105 RESID 79 (F): HA 4.982 4.982 4.382 0.600 RESID 79 (F): CA 56.110 56.110 56.282 -0.172 RESID 79 (F): CB 39.314 39.314 38.195 1.119 RESID 79 (F): H 6.746 6.746 8.133 -1.387 RESID 80 (T): N 110.199 110.199 114.660 -4.461 RESID 80 (T): HA 4.682 4.682 4.013 0.669 RESID 80 (T): CA 62.309 62.309 65.061 -2.752 RESID 80 (T): CB 68.403 68.403 69.316 -0.913 RESID 80 (T): H 7.609 7.609 7.706 -0.097 RESID 81 (A): N 126.287 126.287 118.733 7.554 RESID 81 (A): HA 4.510 4.510 4.059 0.451 RESID 81 (A): CA 52.280 52.280 53.988 -1.708 RESID 81 (A): CB 20.818 20.818 19.782 1.036 RESID 81 (A): H 8.807 8.807 8.122 0.685 RESID 82 (G): N 104.706 104.706 106.124 -1.418 RESID 82 (G): CA 46.484 46.484 45.257 1.227 RESID 82 (G): H 7.315 7.315 7.150 0.165 RESID 83 (N): N 112.987 112.987 117.268 -4.281 RESID 83 (N): HA 4.631 4.631 4.194 0.437 RESID 83 (N): CA 51.894 51.894 53.765 -1.871 RESID 83 (N): H 7.339 7.339 8.567 -1.228 RESID 84 (G): N 110.814 110.814 108.068 2.746 RESID 84 (G): CA 45.120 45.120 44.642 0.478 RESID 84 (G): H 9.683 9.683 8.019 1.664 RESID 85 (T): N 112.311 112.311 114.205 -1.894 RESID 85 (T): HA 4.428 4.428 3.983 0.445 RESID 85 (T): CA 62.541 62.541 62.379 0.162 RESID 85 (T): H 7.957 7.957 8.185 -0.228 RESID 86 (G): N 113.502 113.502 108.286 5.216 RESID 86 (G): CA 45.267 45.267 46.168 -0.901 RESID 86 (G): H 8.749 8.749 8.175 0.574 RESID 87 (G): N 109.717 109.717 107.484 2.233 RESID 87 (G): CA 43.341 43.341 44.327 -0.986 RESID 87 (G): H 8.495 8.495 7.501 0.994 RESID 88 (E): N 118.617 118.617 118.584 0.033 RESID 88 (E): HA 4.471 4.471 4.122 0.349 RESID 88 (E): CA 56.495 56.495 56.044 0.451 RESID 88 (E): H 6.963 6.963 8.550 -1.587 RESID 89 (S): N 116.042 116.042 115.071 0.971 RESID 89 (S): HA 5.055 5.055 4.316 0.739 RESID 89 (S): CA 57.181 57.181 58.731 -1.550 RESID 89 (S): CB 68.648 68.648 63.989 4.659 RESID 89 (S): H 8.136 8.136 8.207 -0.071 RESID 90 (I): N 112.122 112.122 121.686 -9.564 RESID 90 (I): HA 3.947 3.947 4.348 -0.401 RESID 90 (I): CA 63.782 63.782 58.825 4.957 RESID 90 (I): CB 37.210 37.210 39.370 -2.160 RESID 90 (I): H 8.592 8.592 8.265 0.327 RESID 91 (Y): N 120.066 120.066 121.979 -1.913 RESID 91 (Y): HA 4.663 4.663 4.157 0.506 RESID 91 (Y): CA 56.435 56.435 59.735 -3.300 RESID 91 (Y): CB 38.638 38.638 38.169 0.470 RESID 91 (Y): H 7.864 7.864 8.536 -0.672 RESID 92 (G): N 107.306 107.306 108.336 -1.030 RESID 92 (G): CA 44.446 44.446 46.561 -2.115 RESID 92 (G): H 7.268 7.268 7.529 -0.261 RESID 93 (A): N 124.504 124.504 120.772 3.732 RESID 93 (A): HA 4.243 4.243 4.028 0.215 RESID 93 (A): CA 54.687 54.687 51.707 2.980 RESID 93 (A): H 8.544 8.544 7.781 0.763 RESID 94 (K): N 113.707 113.707 118.931 -5.224 RESID 94 (K): HA 5.350 5.350 4.512 0.838 RESID 94 (K): CA 54.787 54.787 55.436 -0.649 RESID 94 (K): CB 35.549 35.549 34.519 1.030 RESID 94 (K): H 7.951 7.951 7.874 0.077 RESID 95 (F): N 116.805 116.805 119.574 -2.769 RESID 95 (F): HA 5.069 5.069 4.545 0.524 RESID 95 (F): CA 55.568 55.568 57.083 -1.515 RESID 95 (F): CB 42.117 42.117 39.504 2.613 RESID 95 (F): H 9.117 9.117 8.074 1.043 RESID 96 (A): N 122.182 122.182 123.579 -1.397 RESID 96 (A): HA 3.810 3.810 4.396 -0.586 RESID 96 (A): CA 52.337 52.337 50.991 1.346 RESID 96 (A): CB 19.438 19.438 21.805 -2.367 RESID 96 (A): H 8.426 8.426 8.276 0.150 RESID 97 (D): N 119.569 119.569 121.449 -1.880 RESID 97 (D): HA 4.243 4.243 4.868 -0.625 RESID 97 (D): CA 54.666 54.666 53.178 1.488 RESID 97 (D): CB 41.020 41.020 42.815 -1.795 RESID 97 (D): H 8.863 8.863 8.463 0.400 RESID 98 (E): N 131.204 131.204 120.898 10.306 RESID 98 (E): HA 3.821 3.821 4.179 -0.358 RESID 98 (E): CA 60.439 60.439 56.057 4.382 RESID 98 (E): CB 31.955 31.955 29.108 2.847 RESID 98 (E): H 9.329 9.329 8.517 0.812 RESID 99 (N): N 106.625 106.625 122.154 -15.529 RESID 99 (N): HA 4.153 4.153 4.414 -0.261 RESID 99 (N): CA 52.911 52.911 54.456 -1.545 RESID 99 (N): CB 39.458 39.458 38.873 0.585 RESID 99 (N): H 7.025 7.025 8.485 -1.460 RESID 100 (F): N 113.258 113.258 118.083 -4.825 RESID 100 (F): HA 5.970 5.970 4.568 1.402 RESID 100 (F): CA 55.865 55.865 57.263 -1.397 RESID 100 (F): CB 38.809 38.809 39.545 -0.736 RESID 100 (F): H 8.390 8.390 7.595 0.795 RESID 101 (I): N 120.720 120.720 122.912 -2.192 RESID 101 (I): HA 3.570 3.570 4.380 -0.810 RESID 101 (I): CA 65.420 65.420 61.011 4.409 RESID 101 (I): CB 38.582 38.582 38.405 0.177 RESID 101 (I): H 8.165 8.165 8.690 -0.525 RESID 102 (K): N 116.404 116.404 119.721 -3.317 RESID 102 (K): HA 4.400 4.400 3.964 0.436 RESID 102 (K): CA 54.831 54.831 58.293 -3.462 RESID 102 (K): CB 32.079 32.079 32.211 -0.132 RESID 102 (K): H 8.371 8.371 7.794 0.577 RESID 103 (K): N 119.481 119.481 120.067 -0.586 RESID 103 (K): HA 4.636 4.636 4.264 0.372 RESID 103 (K): CA 54.353 54.353 56.171 -1.818 RESID 103 (K): CB 34.482 34.482 32.992 1.490 RESID 103 (K): H 8.164 8.164 8.032 0.132 RESID 104 (H): N 122.337 122.337 121.993 0.344 RESID 104 (H): HA 4.380 4.380 4.903 -0.523 RESID 104 (H): CA 56.919 56.919 54.789 2.130 RESID 104 (H): CB 25.959 25.959 33.024 -7.065 RESID 104 (H): H 10.659 10.659 8.446 2.213 RESID 105 (T): N 110.537 110.537 118.202 -7.665 RESID 105 (T): HA 4.011 4.011 4.419 -0.408 RESID 105 (T): CA 63.274 63.274 62.459 0.815 RESID 105 (T): CB 69.557 69.557 68.160 1.397 RESID 105 (T): H 7.365 7.365 8.930 -1.565 RESID 106 (G): N 107.453 107.453 111.287 -3.834 RESID 106 (G): CA 45.888 45.888 43.831 2.057 RESID 106 (G): H 7.458 7.458 7.620 -0.162 RESID 107 (P): HA 3.800 3.800 4.593 -0.793 RESID 107 (P): CA 62.597 62.597 61.397 1.200 RESID 108 (G): CA 45.233 45.233 44.401 0.832 RESID 109 (I): N 122.328 122.328 120.642 1.686 RESID 109 (I): HA 3.999 3.999 3.857 0.142 RESID 109 (I): CA 59.490 59.490 61.569 -2.079 RESID 109 (I): H 6.757 6.757 8.509 -1.752 RESID 110 (L): N 128.166 128.166 120.687 7.479 RESID 110 (L): HA 4.962 4.962 4.625 0.337 RESID 110 (L): CA 53.455 53.455 52.286 1.169 RESID 110 (L): CB 42.714 42.714 43.053 -0.339 RESID 110 (L): H 7.724 7.724 7.433 0.291 RESID 111 (S): N 117.962 117.962 121.850 -3.888 RESID 111 (S): HA 5.363 5.363 4.542 0.821 RESID 111 (S): CA 54.986 54.986 57.132 -2.146 RESID 111 (S): CB 65.356 65.356 62.595 2.761 RESID 111 (S): H 8.367 8.367 7.951 0.416 RESID 112 (M): N 123.445 123.445 120.494 2.951 RESID 112 (M): HA 5.275 5.275 5.165 0.110 RESID 112 (M): CA 54.014 54.014 53.843 0.172 RESID 112 (M): CB 31.138 31.138 35.916 -4.778 RESID 112 (M): H 8.653 8.653 8.038 0.615 RESID 113 (A): N 126.755 126.755 125.080 1.675 RESID 113 (A): HA 4.220 4.220 4.750 -0.530 RESID 113 (A): CA 51.581 51.581 51.887 -0.306 RESID 113 (A): CB 19.443 19.443 20.914 -1.471 RESID 113 (A): H 8.000 8.000 8.359 -0.359 RESID 114 (N): N 114.010 114.010 122.378 -8.368 RESID 114 (N): HA 4.580 4.580 4.931 -0.351 RESID 114 (N): CA 54.074 54.074 53.633 0.441 RESID 114 (N): CB 40.572 40.572 39.029 1.543 RESID 114 (N): H 8.213 8.213 8.716 -0.503 RESID 115 (A): N 123.530 123.530 124.151 -0.621 RESID 115 (A): HA 4.825 4.825 4.450 0.375 RESID 115 (A): CA 50.485 50.485 51.589 -1.104 RESID 115 (A): CB 19.271 19.271 20.675 -1.404 RESID 115 (A): H 8.798 8.798 8.354 0.444 RESID 116 (G): N 109.069 109.069 112.281 -3.212 RESID 116 (G): CA 43.576 43.576 46.334 -2.758 RESID 116 (G): H 8.029 8.029 8.708 -0.679 RESID 117 (P): HA 4.328 4.328 4.767 -0.439 RESID 117 (P): CA 63.971 63.971 61.483 2.487 RESID 118 (N): HA 4.022 4.022 4.718 -0.696 RESID 118 (N): CA 54.392 54.392 53.926 0.466 RESID 118 (N): CB 36.962 36.962 39.017 -2.054 RESID 119 (T): N 110.228 110.228 111.916 -1.688 RESID 119 (T): HA 4.453 4.453 4.396 0.057 RESID 119 (T): CA 60.187 60.187 61.380 -1.193 RESID 119 (T): CB 68.919 68.919 69.253 -0.334 RESID 119 (T): H 10.198 10.198 7.618 2.580 RESID 120 (N): N 120.325 120.325 118.843 1.482 RESID 120 (N): HA 4.189 4.189 4.782 -0.593 RESID 120 (N): CA 55.899 55.899 52.579 3.320 RESID 120 (N): CB 39.417 39.417 40.883 -1.466 RESID 120 (N): H 7.286 7.286 8.392 -1.106 RESID 121 (G): N 111.023 111.023 115.855 -4.832 RESID 121 (G): CA 45.676 45.676 44.273 1.403 RESID 121 (G): H 9.108 9.108 8.364 0.744 RESID 122 (S): N 117.480 117.480 117.951 -0.471 RESID 122 (S): HA 4.731 4.731 4.949 -0.218 RESID 122 (S): CA 57.725 57.725 57.510 0.215 RESID 122 (S): H 8.781 8.781 8.240 0.541 RESID 123 (Q): N 124.321 124.321 118.337 5.984 RESID 123 (Q): HA 5.264 5.264 4.001 1.263 RESID 123 (Q): CA 57.497 57.497 57.291 0.206 RESID 123 (Q): CB 32.458 32.458 29.716 2.741 RESID 123 (Q): H 8.355 8.355 7.909 0.446 RESID 124 (F): N 117.848 117.848 120.434 -2.586 RESID 124 (F): HA 5.691 5.691 4.563 1.128 RESID 124 (F): CA 55.477 55.477 58.501 -3.024 RESID 124 (F): CB 43.363 43.363 39.736 3.627 RESID 124 (F): H 7.912 7.912 7.659 0.253 RESID 125 (F): N 116.631 116.631 119.056 -2.425 RESID 125 (F): HA 5.623 5.623 5.492 0.131 RESID 125 (F): CA 54.168 54.168 55.842 -1.674 RESID 125 (F): CB 42.562 42.562 42.473 0.089 RESID 125 (F): H 9.834 9.834 7.784 2.050 RESID 126 (I): N 118.431 118.431 115.629 2.802 RESID 126 (I): HA 4.790 4.790 5.025 -0.235 RESID 126 (I): CA 60.449 60.449 58.880 1.569 RESID 126 (I): CB 39.959 39.959 41.541 -1.582 RESID 126 (I): H 8.970 8.970 8.186 0.784 RESID 127 (C): N 125.611 125.611 117.833 7.778 RESID 127 (C): HA 4.680 4.680 5.190 -0.510 RESID 127 (C): CA 60.653 60.653 57.165 3.488 RESID 127 (C): CB 28.853 28.853 31.473 -2.620 RESID 127 (C): H 9.444 9.444 8.455 0.989 RESID 128 (T): N 115.119 115.119 121.418 -6.299 RESID 128 (T): HA 4.321 4.321 5.022 -0.701 RESID 128 (T): CA 60.918 60.918 60.323 0.595 RESID 128 (T): CB 66.905 66.905 69.543 -2.638 RESID 128 (T): H 8.977 8.977 8.565 0.412 RESID 129 (A): N 123.047 123.047 124.893 -1.846 RESID 129 (A): HA 4.370 4.370 4.128 0.242 RESID 129 (A): CA 50.621 50.621 53.581 -2.960 RESID 129 (A): CB 22.683 22.683 18.904 3.779 RESID 129 (A): H 7.635 7.635 8.778 -1.143 RESID 130 (K): N 120.192 120.192 121.555 -1.363 RESID 130 (K): HA 3.790 3.790 4.608 -0.818 RESID 130 (K): CA 58.081 58.081 55.364 2.717 RESID 130 (K): CB 32.873 32.873 34.943 -2.070 RESID 130 (K): H 8.688 8.688 7.622 1.066 RESID 131 (T): N 118.966 118.966 115.216 3.750 RESID 131 (T): HA 3.679 3.679 4.480 -0.801 RESID 131 (T): CA 57.133 57.133 62.916 -5.783 RESID 131 (T): CB 68.850 68.850 69.039 -0.189 RESID 131 (T): H 7.301 7.301 8.515 -1.214 RESID 132 (E): N 124.987 124.987 120.195 4.792 RESID 132 (E): HA 4.117 4.117 2.414 1.703 RESID 132 (E): CA 59.307 59.307 53.743 5.564 RESID 132 (E): CB 29.049 29.049 29.848 -0.799 RESID 132 (E): H 9.183 9.183 8.694 0.489 RESID 133 (W): N 117.798 117.798 123.628 -5.830 RESID 133 (W): HA 3.398 3.398 4.380 -0.982 RESID 133 (W): CA 58.902 58.902 60.734 -1.832 RESID 133 (W): CB 27.073 27.073 28.833 -1.760 RESID 133 (W): H 7.267 7.267 8.371 -1.104 RESID 134 (L): N 119.789 119.789 118.117 1.672 RESID 134 (L): HA 4.218 4.218 4.166 0.052 RESID 134 (L): CA 54.794 54.794 56.158 -1.364 RESID 134 (L): CB 39.144 39.144 40.897 -1.753 RESID 134 (L): H 6.994 6.994 7.679 -0.685 RESID 135 (D): N 122.293 122.293 119.198 3.095 RESID 135 (D): HA 5.135 5.135 4.527 0.608 RESID 135 (D): CA 55.914 55.914 55.784 0.130 RESID 135 (D): CB 39.594 39.594 40.781 -1.187 RESID 135 (D): H 7.630 7.630 7.092 0.538 RESID 136 (G): N 110.616 110.616 107.056 3.560 RESID 136 (G): CA 45.061 45.061 46.221 -1.160 RESID 136 (G): H 9.316 9.316 7.819 1.497 RESID 137 (K): N 114.952 114.952 119.663 -4.711 RESID 137 (K): HA 4.138 4.138 4.358 -0.220 RESID 137 (K): CA 56.083 56.083 54.889 1.194 RESID 137 (K): H 7.650 7.650 7.260 0.390 RESID 138 (H): N 119.090 119.090 117.440 1.650 RESID 138 (H): CA 54.594 54.594 56.880 -2.286 RESID 138 (H): CB 31.953 31.953 29.969 1.984 RESID 138 (H): H 7.610 7.610 8.417 -0.807 RESID 139 (V): N 125.400 125.400 117.468 7.932 RESID 139 (V): HA 3.290 3.290 3.928 -0.638 RESID 139 (V): CA 63.945 63.945 62.048 1.897 RESID 139 (V): CB 31.620 31.620 30.978 0.642 RESID 139 (V): H 8.520 8.520 8.081 0.439 RESID 140 (V): N 133.172 133.172 124.258 8.914 RESID 140 (V): HA 4.270 4.270 4.383 -0.113 RESID 140 (V): CA 63.007 63.007 61.698 1.309 RESID 140 (V): CB 31.519 31.519 32.856 -1.337 RESID 140 (V): H 9.754 9.754 8.622 1.132 RESID 141 (F): N 120.233 120.233 124.899 -4.666 RESID 141 (F): HA 5.381 5.381 5.004 0.377 RESID 141 (F): CA 55.965 55.965 56.504 -0.539 RESID 141 (F): CB 42.386 42.386 40.211 2.175 RESID 141 (F): H 7.995 7.995 8.584 -0.589 RESID 142 (G): N 111.971 111.971 109.379 2.592 RESID 142 (G): CA 46.112 46.112 43.666 2.446 RESID 142 (G): H 7.080 7.080 7.839 -0.759 RESID 143 (Q): N 113.946 113.946 116.508 -2.562 RESID 143 (Q): HA 5.004 5.004 4.709 0.295 RESID 143 (Q): CA 53.756 53.756 56.084 -2.328 RESID 143 (Q): H 8.279 8.279 6.849 1.430 RESID 144 (V): N 124.876 124.876 116.811 8.065 RESID 144 (V): HA 3.939 3.939 4.462 -0.523 RESID 144 (V): CA 64.212 64.212 60.763 3.449 RESID 144 (V): CB 32.481 32.481 36.079 -3.598 RESID 144 (V): H 9.252 9.252 7.953 1.299 RESID 145 (V): N 121.603 121.603 119.964 1.639 RESID 145 (V): HA 4.604 4.604 4.256 0.348 RESID 145 (V): CA 61.560 61.560 60.786 0.774 RESID 145 (V): CB 33.130 33.130 33.452 -0.322 RESID 145 (V): H 9.148 9.148 7.873 1.275 RESID 146 (E): N 120.880 120.880 122.740 -1.860 RESID 146 (E): HA 4.686 4.686 4.735 -0.049 RESID 146 (E): CA 56.387 56.387 56.357 0.030 RESID 146 (E): CB 33.504 33.504 31.009 2.495 RESID 146 (E): H 7.928 7.928 8.414 -0.486 RESID 147 (G): N 109.744 109.744 108.588 1.156 RESID 147 (G): CA 46.371 46.371 44.204 2.167 RESID 147 (G): H 8.838 8.838 7.543 1.295 RESID 148 (M): N 121.862 121.862 119.219 2.643 RESID 148 (M): HA 4.578 4.578 4.382 0.196 RESID 148 (M): CA 56.565 56.565 56.223 0.342 RESID 148 (M): H 8.979 8.979 8.826 0.152 RESID 149 (D): N 117.301 117.301 121.311 -4.010 RESID 149 (D): HA 4.316 4.316 4.285 0.031 RESID 149 (D): CA 57.010 57.010 57.770 -0.760 RESID 149 (D): CB 39.035 39.035 40.091 -1.056 RESID 149 (D): H 9.210 9.210 8.237 0.973 RESID 150 (V): N 125.069 125.069 117.495 7.574 RESID 150 (V): HA 3.684 3.684 3.882 -0.198 RESID 150 (V): CA 65.514 65.514 64.856 0.658 RESID 150 (V): CB 31.120 31.120 30.621 0.499 RESID 150 (V): H 7.607 7.607 8.128 -0.521 RESID 151 (V): N 119.588 119.588 119.994 -0.406 RESID 151 (V): HA 3.411 3.411 4.027 -0.616 RESID 151 (V): CA 67.164 67.164 64.013 3.151 RESID 151 (V): CB 30.889 30.889 32.237 -1.348 RESID 151 (V): H 7.363 7.363 7.185 0.178 RESID 152 (K): N 117.662 117.662 122.068 -4.406 RESID 152 (K): HA 4.198 4.198 3.716 0.482 RESID 152 (K): CA 58.629 58.629 60.759 -2.130 RESID 152 (K): CB 31.089 31.089 32.277 -1.188 RESID 152 (K): H 8.279 8.279 8.681 -0.402 RESID 153 (A): N 123.315 123.315 121.233 2.082 RESID 153 (A): HA 4.130 4.130 4.064 0.066 RESID 153 (A): CA 55.346 55.346 55.407 -0.062 RESID 153 (A): CB 17.569 17.569 18.560 -0.991 RESID 153 (A): H 7.664 7.664 7.531 0.133 RESID 154 (I): N 120.371 120.371 120.397 -0.026 RESID 154 (I): HA 3.521 3.521 4.021 -0.500 RESID 154 (I): CA 65.190 65.190 64.106 1.083 RESID 154 (I): CB 37.982 37.982 37.049 0.933 RESID 154 (I): H 7.989 7.989 7.391 0.598 RESID 155 (E): N 119.367 119.367 117.385 1.982 RESID 155 (E): HA 3.584 3.584 3.836 -0.252 RESID 155 (E): CA 59.625 59.625 60.082 -0.457 RESID 155 (E): CB 30.922 30.922 29.527 1.395 RESID 155 (E): H 8.423 8.423 7.818 0.605 RESID 156 (K): N 114.011 114.011 120.176 -6.165 RESID 156 (K): HA 4.105 4.105 4.106 -0.001 RESID 156 (K): CA 58.383 58.383 58.882 -0.499 RESID 156 (K): CB 32.791 32.791 32.948 -0.157 RESID 156 (K): H 7.310 7.310 7.556 -0.246 RESID 157 (V): N 109.681 109.681 118.188 -8.507 RESID 157 (V): HA 4.841 4.841 3.934 0.907 RESID 157 (V): CA 60.325 60.325 65.060 -4.735 RESID 157 (V): CB 31.720 31.720 31.611 0.109 RESID 157 (V): H 7.770 7.770 8.455 -0.685 RESID 158 (G): N 107.458 107.458 101.617 5.841 RESID 158 (G): CA 44.331 44.331 44.775 -0.444 RESID 158 (G): H 7.670 7.670 7.555 0.115 RESID 159 (S): N 109.688 109.688 116.134 -6.446 RESID 159 (S): HA 4.825 4.825 4.353 0.472 RESID 159 (S): CA 57.999 57.999 58.365 -0.366 RESID 159 (S): H 8.157 8.157 7.612 0.545 RESID 160 (S): N 117.254 117.254 113.295 3.959 RESID 160 (S): HA 4.307 4.307 4.683 -0.376 RESID 160 (S): CA 62.054 62.054 56.800 5.254 RESID 160 (S): CB 62.590 62.590 65.366 -2.776 RESID 160 (S): H 9.236 9.236 7.966 1.270 RESID 161 (S): N 112.921 112.921 117.775 -4.854 RESID 161 (S): HA 4.460 4.460 4.208 0.252 RESID 161 (S): CA 59.109 59.109 61.137 -2.028 RESID 161 (S): CB 64.508 64.508 63.011 1.496 RESID 161 (S): H 7.984 7.984 8.835 -0.851 RESID 162 (G): N 113.398 113.398 108.417 4.981 RESID 162 (G): CA 44.653 44.653 46.582 -1.929 RESID 162 (G): H 8.134 8.134 7.712 0.422 RESID 163 (R): N 119.560 119.560 119.438 0.122 RESID 163 (R): HA 4.400 4.400 4.263 0.137 RESID 163 (R): CA 56.842 56.842 56.069 0.773 RESID 163 (R): H 7.347 7.347 8.250 -0.903 RESID 164 (T): N 115.715 115.715 113.371 2.344 RESID 164 (T): HA 5.132 5.132 4.666 0.466 RESID 164 (T): CA 59.491 59.491 60.034 -0.543 RESID 164 (T): CB 70.652 70.652 71.731 -1.079 RESID 164 (T): H 8.752 8.752 7.746 1.006 RESID 165 (A): N 125.138 125.138 121.734 3.404 RESID 165 (A): HA 4.240 4.240 4.534 -0.294 RESID 165 (A): CA 53.464 53.464 51.154 2.310 RESID 165 (A): CB 19.776 19.776 20.148 -0.372 RESID 165 (A): H 9.426 9.426 8.458 0.968 RESID 166 (K): N 112.607 112.607 123.259 -10.652 RESID 166 (K): HA 4.504 4.504 4.164 0.340 RESID 166 (K): CA 53.398 53.398 58.464 -5.066 RESID 166 (K): CB 38.560 38.560 32.699 5.861 RESID 166 (K): H 7.267 7.267 8.212 -0.945 RESID 167 (K): N 120.513 120.513 118.225 2.288 RESID 167 (K): HA 4.061 4.061 4.466 -0.405 RESID 167 (K): CA 57.855 57.855 55.019 2.836 RESID 167 (K): CB 32.998 32.998 34.341 -1.343 RESID 167 (K): H 8.713 8.713 7.757 0.956 RESID 168 (V): N 132.743 132.743 120.806 11.937 RESID 168 (V): HA 4.884 4.884 4.018 0.866 RESID 168 (V): CA 62.093 62.093 62.410 -0.317 RESID 168 (V): CB 33.166 33.166 32.346 0.820 RESID 168 (V): H 9.300 9.300 8.332 0.968 RESID 169 (V): N 127.043 127.043 119.714 7.329 RESID 169 (V): HA 4.527 4.527 5.096 -0.569 RESID 169 (V): CA 61.389 61.389 60.020 1.369 RESID 169 (V): CB 36.611 36.611 33.235 3.376 RESID 169 (V): H 8.498 8.498 8.139 0.359 RESID 170 (V): N 127.030 127.030 124.208 2.822 RESID 170 (V): HA 4.150 4.150 5.026 -0.876 RESID 170 (V): CA 61.342 61.342 60.117 1.225 RESID 170 (V): CB 29.876 29.876 36.730 -6.854 RESID 170 (V): H 8.654 8.654 8.119 0.535 RESID 171 (E): N 131.339 131.339 124.091 7.248 RESID 171 (E): HA 4.130 4.130 4.918 -0.788 RESID 171 (E): CA 57.890 57.890 55.625 2.265 RESID 171 (E): CB 29.594 29.594 29.254 0.340 RESID 171 (E): H 8.799 8.799 8.483 0.316 RESID 172 (D): N 112.112 112.112 127.606 -15.494 RESID 172 (D): HA 4.869 4.869 4.518 0.351 RESID 172 (D): CA 52.927 52.927 55.636 -2.709 RESID 172 (D): CB 43.913 43.913 41.292 2.621 RESID 172 (D): H 8.134 8.134 8.496 -0.362 RESID 173 (C): N 115.570 115.570 114.501 1.069 RESID 173 (C): HA 4.709 4.709 4.659 0.050 RESID 173 (C): CA 55.263 55.263 58.787 -3.524 RESID 173 (C): CB 31.551 31.551 31.103 0.448 RESID 173 (C): H 8.819 8.819 7.491 1.328 RESID 174 (G): N 103.485 103.485 110.859 -7.374 RESID 174 (G): CA 45.524 45.524 43.364 2.160 RESID 174 (G): H 6.757 6.757 8.626 -1.869 RESID 175 (Q): N 121.005 121.005 122.864 -1.859 RESID 175 (Q): HA 5.044 5.044 4.280 0.764 RESID 175 (Q): CA 54.865 54.865 55.974 -1.109 RESID 175 (Q): H 9.149 9.149 7.166 1.983 RESID 176 (L): N 127.098 127.098 120.775 6.323 RESID 176 (L): HA 4.579 4.579 4.480 0.099 RESID 176 (L): CA 55.403 55.403 53.268 2.135 RESID 176 (L): CB 43.872 43.872 43.713 0.159 RESID 176 (L): H 9.093 9.093 8.207 0.886 RESID 177 (S): N 120.707 120.707 123.160 -2.453 RESID 177 (S): HA 4.270 4.270 4.476 -0.206 RESID 177 (S): CA 60.298 60.298 59.931 0.367 RESID 177 (S): CB 64.203 64.203 63.797 0.406 RESID 177 (S): H 8.238 8.238 8.876 -0.638 N HA C CA CB H RESID 3 (T): 2.215 ----- ----- 0.022 -0.455 -0.228 RESID 7 (P): ----- -0.319 ----- 1.457 0.497 ----- RESID 8 (N): ----- ----- ----- -1.993 -0.869 ----- RESID 9 (P): ----- -0.132 ----- 1.657 0.115 ----- RESID 10 (R): ----- 1.241 ----- -1.203 2.304 ----- RESID 11 (V): -4.608 0.893 ----- -2.998 0.413 0.891 RESID 12 (F): -6.619 1.193 ----- 0.047 1.433 0.655 RESID 13 (F): -6.525 -0.136 ----- -1.705 1.877 1.476 RESID 14 (D): 5.699 0.605 ----- 2.093 -2.552 0.299 RESID 15 (M): -4.429 0.825 ----- -2.776 -2.252 0.323 RESID 16 (S): -3.550 0.169 ----- -1.366 -0.130 1.757 RESID 17 (V): -1.102 -0.054 ----- -0.076 -0.648 0.158 RESID 18 (G): 10.910 ----- ----- 5.603 ----- 1.370 RESID 19 (G): -12.079 ----- ----- -1.529 ----- 0.707 RESID 20 (Q): 3.480 ----- ----- -3.485 ----- -1.037 RESID 21 (P): ----- -0.486 ----- 4.707 -0.562 ----- RESID 22 (A): ----- 0.585 ----- -1.321 2.656 ----- RESID 23 (G): -7.650 ----- ----- -2.440 ----- -0.715 RESID 24 (R): 3.359 1.227 ----- -1.538 ----- 0.741 RESID 25 (I): 6.383 -0.031 ----- 0.125 0.649 1.111 RESID 26 (V): 4.734 0.545 ----- 0.034 -0.957 0.617 RESID 27 (M): 0.288 0.065 ----- -0.118 2.311 1.469 RESID 28 (E): -2.364 0.003 ----- -0.999 -1.547 -0.111 RESID 29 (L): 0.524 0.283 ----- -2.019 0.034 0.163 RESID 30 (F): 1.629 0.469 ----- -3.626 -5.276 1.274 RESID 31 (A): 7.150 -0.542 ----- 2.986 -0.587 0.720 RESID 32 (D): -12.629 -0.370 ----- -0.735 -1.574 0.037 RESID 33 (T): 1.546 0.248 ----- 0.146 2.184 -0.819 RESID 34 (T): -1.988 0.369 ----- -7.594 0.203 0.321 RESID 35 (P): ----- -0.440 ----- 4.662 -1.984 ----- RESID 36 (R): ----- -0.315 ----- 2.189 -1.157 ----- RESID 37 (T): 10.752 -0.106 ----- 2.267 1.800 1.586 RESID 38 (A): 2.323 0.042 ----- -0.792 -0.170 1.142 RESID 39 (E): -3.033 0.254 ----- -1.399 -0.405 -0.009 RESID 40 (N): -2.570 -0.377 ----- 0.677 1.660 -0.894 RESID 41 (F): -2.510 0.007 ----- 0.539 1.219 -0.692 RESID 42 (R): -0.608 -0.559 ----- 0.961 0.153 1.390 RESID 43 (A): -5.146 0.349 ----- -1.322 -0.544 -0.186 RESID 44 (L): 2.698 -0.194 ----- -0.963 -0.492 -0.549 RESID 45 (C): 2.097 -0.553 ----- 2.235 -0.294 0.396 RESID 46 (T): -2.785 0.501 ----- -2.320 0.451 -0.457 RESID 47 (G): 3.802 ----- ----- -3.224 ----- 0.141 RESID 48 (E): -4.265 0.151 ----- 1.427 ----- -0.557 RESID 49 (K): 0.320 0.422 ----- -3.938 -1.768 1.364 RESID 50 (G): 0.997 ----- ----- 0.667 ----- -0.952 RESID 51 (T): 7.371 0.029 ----- 1.569 ----- 1.398 RESID 52 (G): 0.907 ----- ----- -2.131 ----- 0.151 RESID 53 (R): 1.707 -0.090 ----- 3.072 ----- 2.462 RESID 54 (S): -5.484 0.113 ----- -1.079 0.925 0.467 RESID 55 (G): 2.901 ----- ----- -1.000 ----- -0.300 RESID 56 (K): -0.611 ----- ----- -3.442 ----- 0.334 RESID 57 (P): ----- -0.472 ----- 2.247 -1.008 ----- RESID 58 (L): ----- -0.630 ----- -2.441 -3.253 ----- RESID 59 (H): -1.577 0.556 ----- -4.067 5.041 -1.878 RESID 60 (Y): -1.912 -0.220 ----- -0.574 -2.735 0.112 RESID 61 (K): 1.316 -0.829 ----- 1.685 -1.663 -3.071 RESID 62 (D): 4.871 -0.440 ----- 2.816 -1.843 1.747 RESID 63 (S): 0.474 0.481 ----- -1.054 3.326 -0.520 RESID 64 (S): 0.441 1.062 ----- -0.061 0.492 1.376 RESID 65 (F): 2.840 0.137 ----- -0.188 -4.279 0.076 RESID 66 (H): -3.055 0.170 ----- 1.101 1.496 -1.514 RESID 67 (R): -2.258 0.989 ----- -4.433 1.968 -1.497 RESID 68 (V): 15.118 -0.109 ----- 1.321 0.487 1.865 RESID 69 (I): 11.964 0.437 ----- -1.415 -0.847 0.736 RESID 70 (P): ----- -0.674 ----- 3.019 -3.334 ----- RESID 71 (G): ----- ----- ----- 0.646 ----- ----- RESID 72 (F): -4.782 0.956 ----- -1.717 ----- -0.570 RESID 73 (M): -6.567 0.273 ----- -0.960 -0.362 0.520 RESID 74 (C): 2.613 -0.306 ----- -1.291 -0.506 0.652 RESID 75 (Q): 5.894 0.305 ----- -0.088 -0.845 0.604 RESID 76 (G): -1.971 ----- ----- 0.896 ----- -1.445 RESID 77 (G): -0.907 ----- ----- 2.871 ----- 1.587 RESID 78 (D): 5.256 0.150 ----- -2.663 ----- 1.482 RESID 79 (F): -1.105 0.600 ----- -0.172 1.119 -1.387 RESID 80 (T): -4.461 0.669 ----- -2.752 -0.913 -0.097 RESID 81 (A): 7.554 0.451 ----- -1.708 1.036 0.685 RESID 82 (G): -1.418 ----- ----- 1.227 ----- 0.165 RESID 83 (N): -4.281 0.437 ----- -1.871 ----- -1.228 RESID 84 (G): 2.746 ----- ----- 0.478 ----- 1.664 RESID 85 (T): -1.894 0.445 ----- 0.162 ----- -0.228 RESID 86 (G): 5.216 ----- ----- -0.901 ----- 0.574 RESID 87 (G): 2.233 ----- ----- -0.986 ----- 0.994 RESID 88 (E): 0.033 0.349 ----- 0.451 ----- -1.587 RESID 89 (S): 0.971 0.739 ----- -1.550 4.659 -0.071 RESID 90 (I): -9.564 -0.401 ----- 4.957 -2.160 0.327 RESID 91 (Y): -1.913 0.506 ----- -3.300 0.470 -0.672 RESID 92 (G): -1.030 ----- ----- -2.115 ----- -0.261 RESID 93 (A): 3.732 0.215 ----- 2.980 ----- 0.763 RESID 94 (K): -5.224 0.838 ----- -0.649 1.030 0.077 RESID 95 (F): -2.769 0.524 ----- -1.515 2.613 1.043 RESID 96 (A): -1.397 -0.586 ----- 1.346 -2.367 0.150 RESID 97 (D): -1.880 -0.625 ----- 1.488 -1.795 0.400 RESID 98 (E): 10.306 -0.358 ----- 4.382 2.847 0.812 RESID 99 (N): -15.529 -0.261 ----- -1.545 0.585 -1.460 RESID 100 (F): -4.825 1.402 ----- -1.397 -0.736 0.795 RESID 101 (I): -2.192 -0.810 ----- 4.409 0.177 -0.525 RESID 102 (K): -3.317 0.436 ----- -3.462 -0.132 0.577 RESID 103 (K): -0.586 0.372 ----- -1.818 1.490 0.132 RESID 104 (H): 0.344 -0.523 ----- 2.130 -7.065 2.213 RESID 105 (T): -7.665 -0.408 ----- 0.815 1.397 -1.565 RESID 106 (G): -3.834 ----- ----- 2.057 ----- -0.162 RESID 107 (P): ----- -0.793 ----- 1.200 ----- ----- RESID 108 (G): ----- ----- ----- 0.832 ----- ----- RESID 109 (I): 1.686 0.142 ----- -2.079 ----- -1.752 RESID 110 (L): 7.479 0.337 ----- 1.169 -0.339 0.291 RESID 111 (S): -3.888 0.821 ----- -2.146 2.761 0.416 RESID 112 (M): 2.951 0.110 ----- 0.172 -4.778 0.615 RESID 113 (A): 1.675 -0.530 ----- -0.306 -1.471 -0.359 RESID 114 (N): -8.368 -0.351 ----- 0.441 1.543 -0.503 RESID 115 (A): -0.621 0.375 ----- -1.104 -1.404 0.444 RESID 116 (G): -3.212 ----- ----- -2.758 ----- -0.679 RESID 117 (P): ----- -0.439 ----- 2.487 ----- ----- RESID 118 (N): ----- -0.696 ----- 0.466 -2.054 ----- RESID 119 (T): -1.688 0.057 ----- -1.193 -0.334 2.580 RESID 120 (N): 1.482 -0.593 ----- 3.320 -1.466 -1.106 RESID 121 (G): -4.832 ----- ----- 1.403 ----- 0.744 RESID 122 (S): -0.471 -0.218 ----- 0.215 ----- 0.541 RESID 123 (Q): 5.984 1.263 ----- 0.206 2.741 0.446 RESID 124 (F): -2.586 1.128 ----- -3.024 3.627 0.253 RESID 125 (F): -2.425 0.131 ----- -1.674 0.089 2.050 RESID 126 (I): 2.802 -0.235 ----- 1.569 -1.582 0.784 RESID 127 (C): 7.778 -0.510 ----- 3.488 -2.620 0.989 RESID 128 (T): -6.299 -0.701 ----- 0.595 -2.638 0.412 RESID 129 (A): -1.846 0.242 ----- -2.960 3.779 -1.143 RESID 130 (K): -1.363 -0.818 ----- 2.717 -2.070 1.066 RESID 131 (T): 3.750 -0.801 ----- -5.783 -0.189 -1.214 RESID 132 (E): 4.792 1.703 ----- 5.564 -0.799 0.489 RESID 133 (W): -5.830 -0.982 ----- -1.832 -1.760 -1.104 RESID 134 (L): 1.672 0.052 ----- -1.364 -1.753 -0.685 RESID 135 (D): 3.095 0.608 ----- 0.130 -1.187 0.538 RESID 136 (G): 3.560 ----- ----- -1.160 ----- 1.497 RESID 137 (K): -4.711 -0.220 ----- 1.194 ----- 0.390 RESID 138 (H): 1.650 ----- ----- -2.286 1.984 -0.807 RESID 139 (V): 7.932 -0.638 ----- 1.897 0.642 0.439 RESID 140 (V): 8.914 -0.113 ----- 1.309 -1.337 1.132 RESID 141 (F): -4.666 0.377 ----- -0.539 2.175 -0.589 RESID 142 (G): 2.592 ----- ----- 2.446 ----- -0.759 RESID 143 (Q): -2.562 0.295 ----- -2.328 ----- 1.430 RESID 144 (V): 8.065 -0.523 ----- 3.449 -3.598 1.299 RESID 145 (V): 1.639 0.348 ----- 0.774 -0.322 1.275 RESID 146 (E): -1.860 -0.049 ----- 0.030 2.495 -0.486 RESID 147 (G): 1.156 ----- ----- 2.167 ----- 1.295 RESID 148 (M): 2.643 0.196 ----- 0.342 ----- 0.152 RESID 149 (D): -4.010 0.031 ----- -0.760 -1.056 0.973 RESID 150 (V): 7.574 -0.198 ----- 0.658 0.499 -0.521 RESID 151 (V): -0.406 -0.616 ----- 3.151 -1.348 0.178 RESID 152 (K): -4.406 0.482 ----- -2.130 -1.188 -0.402 RESID 153 (A): 2.082 0.066 ----- -0.062 -0.991 0.133 RESID 154 (I): -0.026 -0.500 ----- 1.083 0.933 0.598 RESID 155 (E): 1.982 -0.252 ----- -0.457 1.395 0.605 RESID 156 (K): -6.165 -0.001 ----- -0.499 -0.157 -0.246 RESID 157 (V): -8.507 0.907 ----- -4.735 0.109 -0.685 RESID 158 (G): 5.841 ----- ----- -0.444 ----- 0.115 RESID 159 (S): -6.446 0.472 ----- -0.366 ----- 0.545 RESID 160 (S): 3.959 -0.376 ----- 5.254 -2.776 1.270 RESID 161 (S): -4.854 0.252 ----- -2.028 1.496 -0.851 RESID 162 (G): 4.981 ----- ----- -1.929 ----- 0.422 RESID 163 (R): 0.122 0.137 ----- 0.773 ----- -0.903 RESID 164 (T): 2.344 0.466 ----- -0.543 -1.079 1.006 RESID 165 (A): 3.404 -0.294 ----- 2.310 -0.372 0.968 RESID 166 (K): -10.652 0.340 ----- -5.066 5.861 -0.945 RESID 167 (K): 2.288 -0.405 ----- 2.836 -1.343 0.956 RESID 168 (V): 11.937 0.866 ----- -0.317 0.820 0.968 RESID 169 (V): 7.329 -0.569 ----- 1.369 3.376 0.359 RESID 170 (V): 2.822 -0.876 ----- 1.225 -6.854 0.535 RESID 171 (E): 7.248 -0.788 ----- 2.265 0.340 0.316 RESID 172 (D): -15.494 0.351 ----- -2.709 2.621 -0.362 RESID 173 (C): 1.069 0.050 ----- -3.524 0.448 1.328 RESID 174 (G): -7.374 ----- ----- 2.160 ----- -1.869 RESID 175 (Q): -1.859 0.764 ----- -1.109 ----- 1.983 RESID 176 (L): 6.323 0.099 ----- 2.135 0.159 0.886 RESID 177 (S): -2.453 -0.206 ----- 0.367 0.406 -0.638 DATA CS_STAT_INFO N RMS: 5.220 ppm Count: 157 Average Difference: -0.031 +/- 5.237 ppm DATA CS_STAT_INFO HA RMS: 0.594 ppm Count: 191 Average Difference: -0.034 +/- 0.595 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: 2.278 ppm Count: 173 Average Difference: 0.099 +/- 2.283 ppm DATA CS_STAT_INFO CB RMS: 2.114 ppm Count: 126 Average Difference: 0.139 +/- 2.118 ppm DATA CS_STAT_INFO HN RMS: 1.002 ppm Count: 157 Average Difference: -0.238 +/- 0.976 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (F): N 122.249 122.249 119.801 2.448 RESID 2 (F): HA 4.730 4.730 5.132 -0.402 RESID 2 (F): CA 57.735 57.735 57.342 0.393 RESID 2 (F): CB 39.793 39.793 39.724 0.069 RESID 2 (F): H 8.379 8.379 8.263 0.116 RESID 3 (T): N 117.496 117.496 116.587 0.909 RESID 3 (T): CA 61.631 61.631 61.107 0.524 RESID 3 (T): CB 69.982 69.982 69.828 0.154 RESID 3 (T): H 8.086 8.086 7.966 0.120 RESID 7 (P): HA 4.425 4.425 4.543 -0.118 RESID 7 (P): CA 62.500 62.500 61.835 0.665 RESID 7 (P): CB 32.050 32.050 31.336 0.714 RESID 8 (N): CA 51.400 51.400 52.424 -1.024 RESID 8 (N): CB 38.100 38.100 39.088 -0.988 RESID 9 (P): HA 4.750 4.750 4.484 0.266 RESID 9 (P): CA 63.016 63.016 62.076 0.940 RESID 9 (P): CB 33.320 33.320 30.972 2.348 RESID 10 (R): HA 5.639 5.639 4.357 1.282 RESID 10 (R): CA 54.672 54.672 56.203 -1.531 RESID 10 (R): CB 33.705 33.705 31.053 2.651 RESID 11 (V): N 115.123 115.123 119.409 -4.286 RESID 11 (V): HA 5.320 5.320 4.391 0.929 RESID 11 (V): CA 58.338 58.338 61.413 -3.075 RESID 11 (V): CB 35.714 35.714 35.365 0.349 RESID 11 (V): H 9.151 9.151 8.241 0.910 RESID 12 (F): N 116.080 116.080 122.806 -6.726 RESID 12 (F): HA 6.130 6.130 5.066 1.064 RESID 12 (F): CA 55.550 55.550 56.144 -0.594 RESID 12 (F): CB 44.022 44.022 43.567 0.455 RESID 12 (F): H 8.662 8.662 8.551 0.111 RESID 13 (F): N 116.177 116.177 123.938 -7.761 RESID 13 (F): HA 5.342 5.342 5.365 -0.023 RESID 13 (F): CA 53.220 53.220 55.234 -2.014 RESID 13 (F): CB 43.845 43.845 42.022 1.823 RESID 13 (F): H 8.961 8.961 7.733 1.228 RESID 14 (D): N 124.431 124.431 118.243 6.188 RESID 14 (D): HA 5.481 5.481 4.889 0.592 RESID 14 (D): CA 54.813 54.813 52.779 2.034 RESID 14 (D): CB 41.831 41.831 45.293 -3.462 RESID 14 (D): H 9.212 9.212 8.880 0.332 RESID 15 (M): N 118.594 118.594 122.124 -3.530 RESID 15 (M): HA 5.726 5.726 4.899 0.827 RESID 15 (M): CA 52.013 52.013 55.285 -3.272 RESID 15 (M): CB 31.692 31.692 34.631 -2.939 RESID 15 (M): H 8.683 8.683 8.331 0.352 RESID 16 (S): N 118.039 118.039 121.530 -3.491 RESID 16 (S): HA 5.123 5.123 5.074 0.049 RESID 16 (S): CA 56.684 56.684 57.728 -1.044 RESID 16 (S): CB 65.897 65.897 66.422 -0.525 RESID 16 (S): H 9.728 9.728 7.961 1.767 RESID 17 (V): N 120.337 120.337 119.269 1.068 RESID 17 (V): HA 4.718 4.718 4.726 -0.008 RESID 17 (V): CA 61.450 61.450 61.121 0.329 RESID 17 (V): CB 34.587 34.587 34.978 -0.391 RESID 17 (V): H 8.633 8.633 8.398 0.235 RESID 18 (G): N 118.094 118.094 104.904 13.190 RESID 18 (G): CA 47.383 47.383 41.920 5.463 RESID 18 (G): H 9.764 9.764 8.840 0.924 RESID 19 (G): N 105.454 105.454 116.392 -10.938 RESID 19 (G): CA 44.888 44.888 46.864 -1.976 RESID 19 (G): H 9.266 9.266 8.563 0.703 RESID 20 (Q): N 118.974 118.974 120.013 -1.039 RESID 20 (Q): CA 52.016 52.016 55.661 -3.645 RESID 20 (Q): H 7.397 7.397 8.261 -0.864 RESID 21 (P): HA 4.271 4.271 4.881 -0.610 RESID 21 (P): CA 64.150 64.150 60.010 4.140 RESID 21 (P): CB 32.087 32.087 34.614 -2.527 RESID 22 (A): HA 4.678 4.678 4.438 0.240 RESID 22 (A): CA 51.291 51.291 52.160 -0.869 RESID 22 (A): CB 21.050 21.050 19.625 1.425 RESID 23 (G): N 105.987 105.987 113.945 -7.958 RESID 23 (G): CA 44.068 44.068 46.084 -2.016 RESID 23 (G): H 7.679 7.679 8.377 -0.698 RESID 24 (R): N 119.803 119.803 118.272 1.531 RESID 24 (R): HA 5.618 5.618 4.403 1.215 RESID 24 (R): CA 54.707 54.707 55.929 -1.222 RESID 24 (R): H 8.166 8.166 7.517 0.649 RESID 25 (I): N 125.907 125.907 120.348 5.559 RESID 25 (I): HA 4.610 4.610 4.599 0.011 RESID 25 (I): CA 60.707 60.707 60.475 0.232 RESID 25 (I): CB 41.638 41.638 40.688 0.950 RESID 25 (I): H 9.465 9.465 8.300 1.165 RESID 26 (V): N 126.667 126.667 125.021 1.646 RESID 26 (V): HA 4.972 4.972 4.496 0.476 RESID 26 (V): CA 61.542 61.542 61.340 0.202 RESID 26 (V): CB 33.449 33.449 34.596 -1.147 RESID 26 (V): H 8.912 8.912 8.270 0.642 RESID 27 (M): N 127.395 127.395 126.703 0.692 RESID 27 (M): HA 4.899 4.899 4.851 0.048 RESID 27 (M): CA 54.199 54.199 54.469 -0.270 RESID 27 (M): CB 36.901 36.901 34.728 2.173 RESID 27 (M): H 9.502 9.502 8.044 1.458 RESID 28 (E): N 123.887 123.887 125.974 -2.087 RESID 28 (E): HA 4.917 4.917 4.827 0.090 RESID 28 (E): CA 54.395 54.395 55.504 -1.109 RESID 28 (E): CB 32.923 32.923 34.359 -1.436 RESID 28 (E): H 8.896 8.896 9.371 -0.475 RESID 29 (L): N 122.571 122.571 122.973 -0.402 RESID 29 (L): HA 4.752 4.752 4.644 0.108 RESID 29 (L): CA 51.900 51.900 53.062 -1.162 RESID 29 (L): CB 43.834 43.834 45.211 -1.377 RESID 29 (L): H 8.281 8.281 8.000 0.281 RESID 30 (F): N 124.012 124.012 124.589 -0.577 RESID 30 (F): HA 5.112 5.112 4.542 0.570 RESID 30 (F): CA 52.997 52.997 56.888 -3.891 RESID 30 (F): CB 35.052 35.052 41.176 -6.124 RESID 30 (F): H 9.124 9.124 7.850 1.274 RESID 31 (A): N 131.163 131.163 123.557 7.606 RESID 31 (A): HA 3.890 3.890 4.508 -0.618 RESID 31 (A): CA 54.679 54.679 51.508 3.171 RESID 31 (A): CB 18.692 18.692 19.075 -0.383 RESID 31 (A): H 8.549 8.549 8.101 0.448 RESID 32 (D): N 113.866 113.866 127.021 -13.155 RESID 32 (D): HA 4.270 4.270 4.527 -0.257 RESID 32 (D): CA 55.214 55.214 56.608 -1.394 RESID 32 (D): CB 39.528 39.528 40.706 -1.178 RESID 32 (D): H 8.624 8.624 8.892 -0.268 RESID 33 (T): N 114.350 114.350 112.142 2.208 RESID 33 (T): HA 4.410 4.410 4.188 0.222 RESID 33 (T): CA 64.778 64.778 64.566 0.213 RESID 33 (T): CB 70.914 70.914 68.348 2.566 RESID 33 (T): H 7.713 7.713 8.442 -0.729 RESID 34 (T): N 111.150 111.150 112.578 -1.428 RESID 34 (T): HA 4.550 4.550 4.182 0.368 RESID 34 (T): CA 57.488 57.488 64.249 -6.761 RESID 34 (T): CB 69.615 69.615 69.736 -0.121 RESID 34 (T): H 8.672 8.672 7.908 0.764 RESID 35 (P): HA 4.490 4.490 5.422 -0.932 RESID 35 (P): CA 66.051 66.051 60.482 5.569 RESID 35 (P): CB 31.400 31.400 33.074 -1.674 RESID 36 (R): HA 4.048 4.048 4.491 -0.443 RESID 36 (R): CA 60.075 60.075 57.391 2.684 RESID 36 (R): CB 29.640 29.640 30.512 -0.872 RESID 37 (T): N 123.190 123.190 111.556 11.634 RESID 37 (T): HA 4.051 4.051 4.302 -0.251 RESID 37 (T): CA 67.405 67.405 63.996 3.409 RESID 37 (T): CB 68.938 68.938 68.786 0.152 RESID 37 (T): H 10.152 10.152 7.874 2.278 RESID 38 (A): N 125.206 125.206 124.659 0.547 RESID 38 (A): HA 4.140 4.140 3.988 0.152 RESID 38 (A): CA 55.748 55.748 56.873 -1.125 RESID 38 (A): CB 18.579 18.579 18.401 0.178 RESID 38 (A): H 9.031 9.031 8.224 0.807 RESID 39 (E): N 117.656 117.656 119.786 -2.130 RESID 39 (E): HA 4.528 4.528 4.148 0.380 RESID 39 (E): CA 58.126 58.126 59.870 -1.744 RESID 39 (E): CB 28.429 28.429 28.939 -0.510 RESID 39 (E): H 8.031 8.031 8.137 -0.106 RESID 40 (N): N 115.188 115.188 117.918 -2.730 RESID 40 (N): HA 4.006 4.006 4.508 -0.502 RESID 40 (N): CA 56.750 56.750 55.982 0.768 RESID 40 (N): CB 40.005 40.005 38.494 1.511 RESID 40 (N): H 7.122 7.122 7.668 -0.546 RESID 41 (F): N 117.401 117.401 120.130 -2.729 RESID 41 (F): HA 4.080 4.080 4.197 -0.117 RESID 41 (F): CA 61.836 61.836 60.803 1.033 RESID 41 (F): CB 40.068 40.068 38.915 1.153 RESID 41 (F): H 6.997 6.997 8.337 -1.340 RESID 42 (R): N 118.815 118.815 121.673 -2.858 RESID 42 (R): HA 3.663 3.663 4.117 -0.454 RESID 42 (R): CA 60.544 60.544 59.584 0.960 RESID 42 (R): CB 30.322 30.322 30.598 -0.276 RESID 42 (R): H 8.964 8.964 8.753 0.211 RESID 43 (A): N 118.326 118.326 122.530 -4.204 RESID 43 (A): HA 4.130 4.130 3.862 0.268 RESID 43 (A): CA 54.383 54.383 55.484 -1.101 RESID 43 (A): CB 18.368 18.368 18.789 -0.421 RESID 43 (A): H 8.557 8.557 8.077 0.480 RESID 44 (L): N 122.443 122.443 120.821 1.622 RESID 44 (L): HA 3.850 3.850 3.986 -0.136 RESID 44 (L): CA 56.788 56.788 58.067 -1.279 RESID 44 (L): CB 41.023 41.023 41.449 -0.426 RESID 44 (L): H 7.919 7.919 7.934 -0.015 RESID 45 (C): N 119.003 119.003 117.036 1.967 RESID 45 (C): HA 3.531 3.531 4.453 -0.922 RESID 45 (C): CA 63.917 63.917 61.912 2.005 RESID 45 (C): CB 27.008 27.008 26.249 0.759 RESID 45 (C): H 7.877 7.877 7.657 0.220 RESID 46 (T): N 107.776 107.776 113.588 -5.812 RESID 46 (T): HA 4.423 4.423 4.039 0.384 RESID 46 (T): CA 62.810 62.810 65.604 -2.794 RESID 46 (T): CB 69.512 69.512 67.283 2.229 RESID 46 (T): H 7.810 7.810 8.002 -0.192 RESID 47 (G): N 110.328 110.328 108.563 1.765 RESID 47 (G): CA 44.979 44.979 48.368 -3.389 RESID 47 (G): H 8.021 8.021 8.393 -0.372 RESID 48 (E): N 116.816 116.816 120.410 -3.594 RESID 48 (E): HA 4.129 4.129 4.144 -0.015 RESID 48 (E): CA 58.071 58.071 56.716 1.355 RESID 48 (E): H 7.919 7.919 8.420 -0.501 RESID 49 (K): N 119.454 119.454 119.529 -0.075 RESID 49 (K): HA 4.296 4.296 3.928 0.368 RESID 49 (K): CA 54.513 54.513 58.557 -4.044 RESID 49 (K): CB 30.539 30.539 32.279 -1.740 RESID 49 (K): H 9.267 9.267 8.005 1.262 RESID 50 (G): N 106.177 106.177 105.434 0.743 RESID 50 (G): CA 45.984 45.984 45.429 0.555 RESID 50 (G): H 7.395 7.395 8.292 -0.897 RESID 51 (T): N 120.885 120.885 112.791 8.094 RESID 51 (T): HA 4.137 4.137 4.229 -0.092 RESID 51 (T): CA 62.895 62.895 61.420 1.475 RESID 51 (T): H 8.619 8.619 7.852 0.767 RESID 52 (G): N 112.534 112.534 110.887 1.647 RESID 52 (G): CA 44.276 44.276 46.165 -1.889 RESID 52 (G): H 8.441 8.441 8.260 0.181 RESID 53 (R): N 125.747 125.747 123.851 1.896 RESID 53 (R): HA 4.086 4.086 4.180 -0.094 RESID 53 (R): CA 58.689 58.689 55.445 3.244 RESID 53 (R): H 10.615 10.615 8.071 2.544 RESID 54 (S): N 113.827 113.827 119.338 -5.511 RESID 54 (S): HA 4.273 4.273 4.180 0.093 RESID 54 (S): CA 59.476 59.476 60.203 -0.727 RESID 54 (S): CB 64.099 64.099 62.874 1.225 RESID 54 (S): H 9.261 9.261 8.735 0.526 RESID 55 (G): N 108.891 108.891 105.716 3.175 RESID 55 (G): CA 45.106 45.106 45.295 -0.189 RESID 55 (G): H 7.867 7.867 7.845 0.022 RESID 56 (K): N 119.787 119.787 122.423 -2.636 RESID 56 (K): CA 52.579 52.579 55.760 -3.181 RESID 56 (K): H 7.702 7.702 7.476 0.226 RESID 57 (P): HA 4.170 4.170 4.634 -0.464 RESID 57 (P): CA 63.485 63.485 61.129 2.356 RESID 57 (P): CB 32.245 32.245 33.155 -0.910 RESID 58 (L): HA 3.663 3.663 3.937 -0.274 RESID 58 (L): CA 52.558 52.558 54.704 -2.146 RESID 58 (L): CB 39.107 39.107 41.798 -2.692 RESID 59 (H): N 122.575 122.575 121.111 1.464 RESID 59 (H): HA 5.292 5.292 4.328 0.964 RESID 59 (H): CA 51.334 51.334 55.176 -3.842 RESID 59 (H): CB 35.571 35.571 29.881 5.690 RESID 59 (H): H 6.567 6.567 8.024 -1.457 RESID 60 (Y): N 120.655 120.655 115.605 5.050 RESID 60 (Y): HA 4.525 4.525 5.124 -0.599 RESID 60 (Y): CA 57.055 57.055 54.630 2.425 RESID 60 (Y): CB 38.500 38.500 40.477 -1.978 RESID 60 (Y): H 8.266 8.266 6.840 1.426 RESID 61 (K): N 125.243 125.243 123.289 1.954 RESID 61 (K): HA 3.215 3.215 4.123 -0.908 RESID 61 (K): CA 58.914 58.914 58.107 0.807 RESID 61 (K): CB 32.175 32.175 32.233 -0.058 RESID 61 (K): H 5.785 5.785 8.711 -2.926 RESID 62 (D): N 122.680 122.680 119.496 3.184 RESID 62 (D): HA 4.164 4.164 4.383 -0.219 RESID 62 (D): CA 57.302 57.302 55.699 1.603 RESID 62 (D): CB 39.495 39.495 40.974 -1.479 RESID 62 (D): H 9.353 9.353 7.856 1.497 RESID 63 (S): N 114.639 114.639 117.221 -2.582 RESID 63 (S): HA 4.709 4.709 4.184 0.525 RESID 63 (S): CA 58.581 58.581 59.688 -1.107 RESID 63 (S): CB 65.438 65.438 62.352 3.086 RESID 63 (S): H 8.066 8.066 8.429 -0.363 RESID 64 (S): N 112.740 112.740 112.591 0.149 RESID 64 (S): HA 5.841 5.841 4.877 0.964 RESID 64 (S): CA 57.088 57.088 57.548 -0.460 RESID 64 (S): CB 67.033 67.033 66.963 0.070 RESID 64 (S): H 9.180 9.180 7.764 1.416 RESID 65 (F): N 124.057 124.057 121.340 2.717 RESID 65 (F): HA 5.331 5.331 5.246 0.085 RESID 65 (F): CA 55.961 55.961 56.587 -0.626 RESID 65 (F): CB 36.541 36.541 40.627 -4.086 RESID 65 (F): H 8.393 8.393 8.502 -0.109 RESID 66 (H): N 119.715 119.715 123.431 -3.716 RESID 66 (H): HA 4.673 4.673 4.726 -0.053 RESID 66 (H): CA 57.298 57.298 55.834 1.464 RESID 66 (H): CB 31.650 31.650 29.840 1.810 RESID 66 (H): H 7.568 7.568 8.935 -1.367 RESID 67 (R): N 122.563 122.563 126.359 -3.796 RESID 67 (R): HA 5.053 5.053 4.099 0.954 RESID 67 (R): CA 54.809 54.809 59.061 -4.252 RESID 67 (R): CB 33.617 33.617 31.750 1.867 RESID 67 (R): H 6.920 6.920 8.521 -1.601 RESID 68 (V): N 127.173 127.173 111.802 15.371 RESID 68 (V): HA 4.456 4.456 4.574 -0.118 RESID 68 (V): CA 62.063 62.063 61.036 1.027 RESID 68 (V): CB 35.492 35.492 34.988 0.504 RESID 68 (V): H 9.270 9.270 7.360 1.910 RESID 69 (I): N 127.524 127.524 118.580 8.944 RESID 69 (I): HA 5.150 5.150 4.623 0.527 RESID 69 (I): CA 57.698 57.698 60.152 -2.454 RESID 69 (I): CB 40.369 40.369 40.707 -0.338 RESID 69 (I): H 8.759 8.759 8.014 0.745 RESID 70 (P): HA 4.325 4.325 5.008 -0.683 RESID 70 (P): CA 63.240 63.240 59.729 3.511 RESID 70 (P): CB 32.028 32.028 33.962 -1.934 RESID 71 (G): CA 45.166 45.166 46.329 -1.163 RESID 72 (F): N 119.119 119.119 123.476 -4.357 RESID 72 (F): HA 5.124 5.124 4.181 0.943 RESID 72 (F): CA 56.747 56.747 58.558 -1.811 RESID 72 (F): H 8.122 8.122 8.752 -0.630 RESID 73 (M): N 111.346 111.346 122.789 -11.443 RESID 73 (M): HA 5.215 5.215 4.430 0.785 RESID 73 (M): CA 54.949 54.949 58.402 -3.453 RESID 73 (M): CB 34.572 34.572 33.622 0.950 RESID 73 (M): H 8.034 8.034 7.964 0.070 RESID 74 (C): N 115.076 115.076 108.587 6.489 RESID 74 (C): HA 4.834 4.834 4.848 -0.014 RESID 74 (C): CA 57.075 57.075 59.001 -1.926 RESID 74 (C): CB 30.417 30.417 30.308 0.109 RESID 74 (C): H 8.451 8.451 7.870 0.581 RESID 75 (Q): N 125.950 125.950 120.725 5.225 RESID 75 (Q): HA 5.154 5.154 4.874 0.280 RESID 75 (Q): CA 54.166 54.166 54.032 0.134 RESID 75 (Q): CB 30.580 30.580 31.729 -1.149 RESID 75 (Q): H 9.347 9.347 8.804 0.543 RESID 76 (G): N 109.779 109.779 118.227 -8.448 RESID 76 (G): CA 44.815 44.815 43.529 1.286 RESID 76 (G): H 7.139 7.139 8.081 -0.942 RESID 77 (G): N 105.815 105.815 113.283 -7.468 RESID 77 (G): CA 46.916 46.916 45.158 1.758 RESID 77 (G): H 9.445 9.445 7.744 1.701 RESID 78 (D): N 123.976 123.976 120.101 3.875 RESID 78 (D): HA 4.418 4.418 4.086 0.332 RESID 78 (D): CA 51.877 51.877 53.216 -1.339 RESID 78 (D): H 10.073 10.073 7.235 2.838 RESID 79 (F): N 116.515 116.515 117.586 -1.071 RESID 79 (F): HA 4.982 4.982 4.905 0.077 RESID 79 (F): CA 56.110 56.110 56.650 -0.540 RESID 79 (F): CB 39.314 39.314 41.726 -2.412 RESID 79 (F): H 6.746 6.746 8.074 -1.328 RESID 80 (T): N 110.199 110.199 116.248 -6.049 RESID 80 (T): HA 4.682 4.682 4.348 0.334 RESID 80 (T): CA 62.309 62.309 63.529 -1.220 RESID 80 (T): CB 68.403 68.403 69.007 -0.604 RESID 80 (T): H 7.609 7.609 8.756 -1.147 RESID 81 (A): N 126.287 126.287 117.845 8.442 RESID 81 (A): HA 4.510 4.510 3.730 0.780 RESID 81 (A): CA 52.280 52.280 53.402 -1.122 RESID 81 (A): CB 20.818 20.818 19.209 1.609 RESID 81 (A): H 8.807 8.807 7.904 0.903 RESID 82 (G): N 104.706 104.706 106.501 -1.795 RESID 82 (G): CA 46.484 46.484 45.376 1.108 RESID 82 (G): H 7.315 7.315 7.345 -0.030 RESID 83 (N): N 112.987 112.987 118.144 -5.157 RESID 83 (N): HA 4.631 4.631 4.279 0.352 RESID 83 (N): CA 51.894 51.894 53.366 -1.472 RESID 83 (N): H 7.339 7.339 8.739 -1.400 RESID 84 (G): N 110.814 110.814 107.272 3.542 RESID 84 (G): CA 45.120 45.120 44.738 0.382 RESID 84 (G): H 9.683 9.683 7.972 1.711 RESID 85 (T): N 112.311 112.311 114.286 -1.975 RESID 85 (T): HA 4.428 4.428 3.976 0.452 RESID 85 (T): CA 62.541 62.541 62.458 0.083 RESID 85 (T): H 7.957 7.957 8.135 -0.178 RESID 86 (G): N 113.502 113.502 107.351 6.151 RESID 86 (G): CA 45.267 45.267 45.895 -0.628 RESID 86 (G): H 8.749 8.749 8.076 0.673 RESID 87 (G): N 109.717 109.717 107.057 2.660 RESID 87 (G): CA 43.341 43.341 43.799 -0.458 RESID 87 (G): H 8.495 8.495 7.438 1.057 RESID 88 (E): N 118.617 118.617 118.646 -0.029 RESID 88 (E): HA 4.471 4.471 4.250 0.221 RESID 88 (E): CA 56.495 56.495 55.966 0.529 RESID 88 (E): H 6.963 6.963 8.508 -1.545 RESID 89 (S): N 116.042 116.042 115.302 0.740 RESID 89 (S): HA 5.055 5.055 4.303 0.752 RESID 89 (S): CA 57.181 57.181 58.202 -1.021 RESID 89 (S): CB 68.648 68.648 63.894 4.754 RESID 89 (S): H 8.136 8.136 8.221 -0.085 RESID 90 (I): N 112.122 112.122 122.274 -10.152 RESID 90 (I): HA 3.947 3.947 4.510 -0.563 RESID 90 (I): CA 63.782 63.782 60.497 3.285 RESID 90 (I): CB 37.210 37.210 40.075 -2.865 RESID 90 (I): H 8.592 8.592 8.341 0.251 RESID 91 (Y): N 120.066 120.066 119.173 0.893 RESID 91 (Y): HA 4.663 4.663 4.164 0.499 RESID 91 (Y): CA 56.435 56.435 60.074 -3.639 RESID 91 (Y): CB 38.638 38.638 38.338 0.300 RESID 91 (Y): H 7.864 7.864 8.412 -0.548 RESID 92 (G): N 107.306 107.306 108.334 -1.028 RESID 92 (G): CA 44.446 44.446 45.754 -1.308 RESID 92 (G): H 7.268 7.268 7.531 -0.263 RESID 93 (A): N 124.504 124.504 120.847 3.657 RESID 93 (A): HA 4.243 4.243 4.041 0.202 RESID 93 (A): CA 54.687 54.687 51.791 2.896 RESID 93 (A): H 8.544 8.544 8.000 0.544 RESID 94 (K): N 113.707 113.707 119.140 -5.433 RESID 94 (K): HA 5.350 5.350 4.634 0.716 RESID 94 (K): CA 54.787 54.787 55.812 -1.025 RESID 94 (K): CB 35.549 35.549 34.413 1.136 RESID 94 (K): H 7.951 7.951 7.848 0.103 RESID 95 (F): N 116.805 116.805 119.271 -2.466 RESID 95 (F): HA 5.069 5.069 4.734 0.335 RESID 95 (F): CA 55.568 55.568 57.133 -1.565 RESID 95 (F): CB 42.117 42.117 39.744 2.373 RESID 95 (F): H 9.117 9.117 8.327 0.790 RESID 96 (A): N 122.182 122.182 120.301 1.881 RESID 96 (A): HA 3.810 3.810 4.523 -0.713 RESID 96 (A): CA 52.337 52.337 48.992 3.345 RESID 96 (A): CB 19.438 19.438 20.447 -1.009 RESID 96 (A): H 8.426 8.426 7.501 0.925 RESID 97 (D): N 119.569 119.569 120.846 -1.277 RESID 97 (D): HA 4.243 4.243 4.458 -0.215 RESID 97 (D): CA 54.666 54.666 53.979 0.687 RESID 97 (D): CB 41.020 41.020 40.917 0.103 RESID 97 (D): H 8.863 8.863 8.635 0.228 RESID 98 (E): N 131.204 131.204 120.440 10.764 RESID 98 (E): HA 3.821 3.821 4.228 -0.407 RESID 98 (E): CA 60.439 60.439 56.875 3.564 RESID 98 (E): CB 31.955 31.955 30.029 1.926 RESID 98 (E): H 9.329 9.329 8.308 1.021 RESID 99 (N): N 106.625 106.625 119.957 -13.332 RESID 99 (N): HA 4.153 4.153 4.781 -0.628 RESID 99 (N): CA 52.911 52.911 52.478 0.433 RESID 99 (N): CB 39.458 39.458 39.798 -0.340 RESID 99 (N): H 7.025 7.025 8.540 -1.514 RESID 100 (F): N 113.258 113.258 118.801 -5.543 RESID 100 (F): HA 5.970 5.970 4.191 1.779 RESID 100 (F): CA 55.865 55.865 58.777 -2.912 RESID 100 (F): CB 38.809 38.809 39.420 -0.611 RESID 100 (F): H 8.390 8.390 8.473 -0.083 RESID 101 (I): N 120.720 120.720 119.764 0.956 RESID 101 (I): HA 3.570 3.570 4.461 -0.891 RESID 101 (I): CA 65.420 65.420 61.197 4.223 RESID 101 (I): CB 38.582 38.582 37.832 0.750 RESID 101 (I): H 8.165 8.165 8.569 -0.404 RESID 102 (K): N 116.404 116.404 119.169 -2.765 RESID 102 (K): HA 4.400 4.400 3.948 0.452 RESID 102 (K): CA 54.831 54.831 58.258 -3.427 RESID 102 (K): CB 32.079 32.079 32.265 -0.186 RESID 102 (K): H 8.371 8.371 7.756 0.615 RESID 103 (K): N 119.481 119.481 119.145 0.336 RESID 103 (K): HA 4.636 4.636 4.358 0.278 RESID 103 (K): CA 54.353 54.353 55.963 -1.610 RESID 103 (K): CB 34.482 34.482 33.150 1.333 RESID 103 (K): H 8.164 8.164 8.223 -0.059 RESID 104 (H): N 122.337 122.337 119.874 2.463 RESID 104 (H): HA 4.380 4.380 4.813 -0.433 RESID 104 (H): CA 56.919 56.919 54.867 2.052 RESID 104 (H): CB 25.959 25.959 32.138 -6.179 RESID 104 (H): H 10.659 10.659 8.538 2.121 RESID 105 (T): N 110.537 110.537 116.032 -5.495 RESID 105 (T): HA 4.011 4.011 4.533 -0.522 RESID 105 (T): CA 63.274 63.274 62.187 1.087 RESID 105 (T): CB 69.557 69.557 69.971 -0.414 RESID 105 (T): H 7.365 7.365 8.536 -1.171 RESID 106 (G): N 107.453 107.453 111.631 -4.178 RESID 106 (G): CA 45.888 45.888 44.344 1.544 RESID 106 (G): H 7.458 7.458 7.970 -0.512 RESID 107 (P): HA 3.800 3.800 4.718 -0.918 RESID 107 (P): CA 62.597 62.597 61.887 0.710 RESID 108 (G): CA 45.233 45.233 44.341 0.892 RESID 109 (I): N 122.328 122.328 120.963 1.365 RESID 109 (I): HA 3.999 3.999 3.789 0.210 RESID 109 (I): CA 59.490 59.490 61.599 -2.109 RESID 109 (I): H 6.757 6.757 8.330 -1.573 RESID 110 (L): N 128.166 128.166 120.639 7.527 RESID 110 (L): HA 4.962 4.962 4.530 0.432 RESID 110 (L): CA 53.455 53.455 52.046 1.409 RESID 110 (L): CB 42.714 42.714 43.004 -0.290 RESID 110 (L): H 7.724 7.724 7.334 0.390 RESID 111 (S): N 117.962 117.962 120.585 -2.623 RESID 111 (S): HA 5.363 5.363 4.510 0.853 RESID 111 (S): CA 54.986 54.986 57.084 -2.098 RESID 111 (S): CB 65.356 65.356 62.487 2.869 RESID 111 (S): H 8.367 8.367 7.889 0.478 RESID 112 (M): N 123.445 123.445 120.790 2.655 RESID 112 (M): HA 5.275 5.275 5.219 0.056 RESID 112 (M): CA 54.014 54.014 54.304 -0.290 RESID 112 (M): CB 31.138 31.138 35.152 -4.014 RESID 112 (M): H 8.653 8.653 7.907 0.746 RESID 113 (A): N 126.755 126.755 127.877 -1.122 RESID 113 (A): HA 4.220 4.220 4.630 -0.410 RESID 113 (A): CA 51.581 51.581 49.684 1.897 RESID 113 (A): CB 19.443 19.443 18.862 0.581 RESID 113 (A): H 8.000 8.000 8.028 -0.028 RESID 114 (N): N 114.010 114.010 124.162 -10.152 RESID 114 (N): HA 4.580 4.580 4.939 -0.359 RESID 114 (N): CA 54.074 54.074 54.129 -0.055 RESID 114 (N): CB 40.572 40.572 39.429 1.143 RESID 114 (N): H 8.213 8.213 8.483 -0.270 RESID 115 (A): N 123.530 123.530 123.037 0.493 RESID 115 (A): HA 4.825 4.825 4.374 0.451 RESID 115 (A): CA 50.485 50.485 51.392 -0.907 RESID 115 (A): CB 19.271 19.271 21.466 -2.195 RESID 115 (A): H 8.798 8.798 8.020 0.778 RESID 116 (G): N 109.069 109.069 112.696 -3.627 RESID 116 (G): CA 43.576 43.576 46.604 -3.028 RESID 116 (G): H 8.029 8.029 8.515 -0.486 RESID 117 (P): HA 4.328 4.328 4.794 -0.466 RESID 117 (P): CA 63.971 63.971 61.258 2.713 RESID 118 (N): HA 4.022 4.022 4.540 -0.518 RESID 118 (N): CA 54.392 54.392 52.589 1.803 RESID 118 (N): CB 36.962 36.962 39.123 -2.161 RESID 119 (T): N 110.228 110.228 111.892 -1.664 RESID 119 (T): HA 4.453 4.453 4.013 0.440 RESID 119 (T): CA 60.187 60.187 63.390 -3.203 RESID 119 (T): CB 68.919 68.919 68.214 0.705 RESID 119 (T): H 10.198 10.198 8.687 1.511 RESID 120 (N): N 120.325 120.325 117.971 2.354 RESID 120 (N): HA 4.189 4.189 4.710 -0.521 RESID 120 (N): CA 55.899 55.899 51.930 3.969 RESID 120 (N): CB 39.417 39.417 40.695 -1.278 RESID 120 (N): H 7.286 7.286 7.901 -0.615 RESID 121 (G): N 111.023 111.023 114.241 -3.218 RESID 121 (G): CA 45.676 45.676 43.818 1.858 RESID 121 (G): H 9.108 9.108 8.119 0.989 RESID 122 (S): N 117.480 117.480 115.147 2.333 RESID 122 (S): HA 4.731 4.731 4.808 -0.077 RESID 122 (S): CA 57.725 57.725 57.550 0.175 RESID 122 (S): H 8.781 8.781 8.194 0.587 RESID 123 (Q): N 124.321 124.321 121.919 2.402 RESID 123 (Q): HA 5.264 5.264 4.253 1.011 RESID 123 (Q): CA 57.497 57.497 58.483 -0.986 RESID 123 (Q): CB 32.458 32.458 29.234 3.224 RESID 123 (Q): H 8.355 8.355 8.531 -0.176 RESID 124 (F): N 117.848 117.848 119.402 -1.554 RESID 124 (F): HA 5.691 5.691 4.475 1.216 RESID 124 (F): CA 55.477 55.477 58.770 -3.293 RESID 124 (F): CB 43.363 43.363 39.733 3.630 RESID 124 (F): H 7.912 7.912 8.097 -0.185 RESID 125 (F): N 116.631 116.631 117.887 -1.256 RESID 125 (F): HA 5.623 5.623 5.276 0.347 RESID 125 (F): CA 54.168 54.168 55.696 -1.528 RESID 125 (F): CB 42.562 42.562 42.428 0.134 RESID 125 (F): H 9.834 9.834 8.003 1.831 RESID 126 (I): N 118.431 118.431 116.106 2.325 RESID 126 (I): HA 4.790 4.790 5.149 -0.359 RESID 126 (I): CA 60.449 60.449 58.800 1.649 RESID 126 (I): CB 39.959 39.959 41.651 -1.692 RESID 126 (I): H 8.970 8.970 8.017 0.953 RESID 127 (C): N 125.611 125.611 117.810 7.801 RESID 127 (C): HA 4.680 4.680 5.181 -0.501 RESID 127 (C): CA 60.653 60.653 57.171 3.482 RESID 127 (C): CB 28.853 28.853 31.628 -2.775 RESID 127 (C): H 9.444 9.444 8.724 0.720 RESID 128 (T): N 115.119 115.119 119.906 -4.787 RESID 128 (T): HA 4.321 4.321 5.012 -0.691 RESID 128 (T): CA 60.918 60.918 60.455 0.463 RESID 128 (T): CB 66.905 66.905 71.071 -4.166 RESID 128 (T): H 8.977 8.977 8.860 0.117 RESID 129 (A): N 123.047 123.047 126.642 -3.595 RESID 129 (A): HA 4.370 4.370 4.202 0.168 RESID 129 (A): CA 50.621 50.621 52.459 -1.838 RESID 129 (A): CB 22.683 22.683 18.994 3.689 RESID 129 (A): H 7.635 7.635 9.036 -1.401 RESID 130 (K): N 120.192 120.192 120.608 -0.416 RESID 130 (K): HA 3.790 3.790 4.599 -0.809 RESID 130 (K): CA 58.081 58.081 55.275 2.806 RESID 130 (K): CB 32.873 32.873 35.119 -2.246 RESID 130 (K): H 8.688 8.688 7.525 1.163 RESID 131 (T): N 118.966 118.966 115.704 3.262 RESID 131 (T): HA 3.679 3.679 4.002 -0.323 RESID 131 (T): CA 57.133 57.133 62.571 -5.438 RESID 131 (T): CB 68.850 68.850 68.891 -0.042 RESID 131 (T): H 7.301 7.301 8.441 -1.140 RESID 132 (E): N 124.987 124.987 121.744 3.243 RESID 132 (E): HA 4.117 4.117 3.668 0.449 RESID 132 (E): CA 59.307 59.307 54.185 5.122 RESID 132 (E): CB 29.049 29.049 31.736 -2.687 RESID 132 (E): H 9.183 9.183 7.890 1.293 RESID 133 (W): N 117.798 117.798 125.627 -7.829 RESID 133 (W): HA 3.398 3.398 4.210 -0.812 RESID 133 (W): CA 58.902 58.902 59.548 -0.646 RESID 133 (W): CB 27.073 27.073 29.233 -2.159 RESID 133 (W): H 7.267 7.267 7.673 -0.406 RESID 134 (L): N 119.789 119.789 115.990 3.799 RESID 134 (L): HA 4.218 4.218 4.141 0.077 RESID 134 (L): CA 54.794 54.794 55.897 -1.103 RESID 134 (L): CB 39.144 39.144 40.990 -1.846 RESID 134 (L): H 6.994 6.994 7.124 -0.130 RESID 135 (D): N 122.293 122.293 116.538 5.755 RESID 135 (D): HA 5.135 5.135 4.167 0.968 RESID 135 (D): CA 55.914 55.914 54.990 0.924 RESID 135 (D): CB 39.594 39.594 39.892 -0.298 RESID 135 (D): H 7.630 7.630 7.005 0.625 RESID 136 (G): N 110.616 110.616 104.807 5.809 RESID 136 (G): CA 45.061 45.061 46.581 -1.520 RESID 136 (G): H 9.316 9.316 7.054 2.262 RESID 137 (K): N 114.952 114.952 125.089 -10.137 RESID 137 (K): HA 4.138 4.138 4.120 0.018 RESID 137 (K): CA 56.083 56.083 56.367 -0.284 RESID 137 (K): H 7.650 7.650 8.462 -0.812 RESID 138 (H): N 119.090 119.090 121.531 -2.441 RESID 138 (H): CA 54.594 54.594 55.698 -1.104 RESID 138 (H): CB 31.953 31.953 29.319 2.634 RESID 138 (H): H 7.610 7.610 8.705 -1.095 RESID 139 (V): N 125.400 125.400 118.819 6.581 RESID 139 (V): HA 3.290 3.290 4.476 -1.186 RESID 139 (V): CA 63.945 63.945 62.158 1.787 RESID 139 (V): CB 31.620 31.620 34.019 -2.399 RESID 139 (V): H 8.520 8.520 7.896 0.624 RESID 140 (V): N 133.172 133.172 122.279 10.893 RESID 140 (V): HA 4.270 4.270 4.476 -0.206 RESID 140 (V): CA 63.007 63.007 61.376 1.631 RESID 140 (V): CB 31.519 31.519 34.230 -2.711 RESID 140 (V): H 9.754 9.754 8.960 0.794 RESID 141 (F): N 120.233 120.233 126.117 -5.884 RESID 141 (F): HA 5.381 5.381 4.864 0.517 RESID 141 (F): CA 55.965 55.965 57.850 -1.885 RESID 141 (F): CB 42.386 42.386 39.266 3.120 RESID 141 (F): H 7.995 7.995 9.073 -1.078 RESID 142 (G): N 111.971 111.971 110.153 1.818 RESID 142 (G): CA 46.112 46.112 43.423 2.689 RESID 142 (G): H 7.080 7.080 7.782 -0.702 RESID 143 (Q): N 113.946 113.946 117.070 -3.124 RESID 143 (Q): HA 5.004 5.004 4.679 0.325 RESID 143 (Q): CA 53.756 53.756 55.980 -2.224 RESID 143 (Q): H 8.279 8.279 6.871 1.408 RESID 144 (V): N 124.876 124.876 116.924 7.952 RESID 144 (V): HA 3.939 3.939 4.425 -0.486 RESID 144 (V): CA 64.212 64.212 60.789 3.423 RESID 144 (V): CB 32.481 32.481 35.936 -3.455 RESID 144 (V): H 9.252 9.252 7.818 1.434 RESID 145 (V): N 121.603 121.603 120.841 0.762 RESID 145 (V): HA 4.604 4.604 4.068 0.536 RESID 145 (V): CA 61.560 61.560 62.599 -1.039 RESID 145 (V): CB 33.130 33.130 32.549 0.581 RESID 145 (V): H 9.148 9.148 8.274 0.874 RESID 146 (E): N 120.880 120.880 123.240 -2.360 RESID 146 (E): HA 4.686 4.686 4.499 0.187 RESID 146 (E): CA 56.387 56.387 57.084 -0.697 RESID 146 (E): CB 33.504 33.504 30.376 3.128 RESID 146 (E): H 7.928 7.928 8.430 -0.502 RESID 147 (G): N 109.744 109.744 107.783 1.961 RESID 147 (G): CA 46.371 46.371 43.944 2.427 RESID 147 (G): H 8.838 8.838 7.652 1.186 RESID 148 (M): N 121.862 121.862 117.801 4.061 RESID 148 (M): HA 4.578 4.578 4.291 0.287 RESID 148 (M): CA 56.565 56.565 56.431 0.134 RESID 148 (M): H 8.979 8.979 8.578 0.401 RESID 149 (D): N 117.301 117.301 120.141 -2.840 RESID 149 (D): HA 4.316 4.316 4.329 -0.013 RESID 149 (D): CA 57.010 57.010 57.686 -0.676 RESID 149 (D): CB 39.035 39.035 40.258 -1.223 RESID 149 (D): H 9.210 9.210 8.073 1.137 RESID 150 (V): N 125.069 125.069 118.553 6.516 RESID 150 (V): HA 3.684 3.684 3.937 -0.253 RESID 150 (V): CA 65.514 65.514 65.439 0.075 RESID 150 (V): CB 31.120 31.120 30.936 0.184 RESID 150 (V): H 7.607 7.607 8.149 -0.542 RESID 151 (V): N 119.588 119.588 119.192 0.396 RESID 151 (V): HA 3.411 3.411 3.908 -0.497 RESID 151 (V): CA 67.164 67.164 64.644 2.520 RESID 151 (V): CB 30.889 30.889 32.033 -1.144 RESID 151 (V): H 7.363 7.363 7.240 0.123 RESID 152 (K): N 117.662 117.662 121.286 -3.624 RESID 152 (K): HA 4.198 4.198 3.864 0.334 RESID 152 (K): CA 58.629 58.629 59.975 -1.346 RESID 152 (K): CB 31.089 31.089 32.132 -1.043 RESID 152 (K): H 8.279 8.279 8.648 -0.369 RESID 153 (A): N 123.315 123.315 120.636 2.679 RESID 153 (A): HA 4.130 4.130 4.175 -0.045 RESID 153 (A): CA 55.346 55.346 55.412 -0.066 RESID 153 (A): CB 17.569 17.569 18.573 -1.004 RESID 153 (A): H 7.664 7.664 7.409 0.255 RESID 154 (I): N 120.371 120.371 119.973 0.398 RESID 154 (I): HA 3.521 3.521 4.021 -0.500 RESID 154 (I): CA 65.190 65.190 63.987 1.203 RESID 154 (I): CB 37.982 37.982 36.970 1.012 RESID 154 (I): H 7.989 7.989 7.468 0.521 RESID 155 (E): N 119.367 119.367 118.629 0.738 RESID 155 (E): HA 3.584 3.584 3.786 -0.202 RESID 155 (E): CA 59.625 59.625 60.182 -0.557 RESID 155 (E): CB 30.922 30.922 29.603 1.319 RESID 155 (E): H 8.423 8.423 7.884 0.539 RESID 156 (K): N 114.011 114.011 119.017 -5.006 RESID 156 (K): HA 4.105 4.105 4.119 -0.014 RESID 156 (K): CA 58.383 58.383 59.206 -0.823 RESID 156 (K): CB 32.791 32.791 32.228 0.562 RESID 156 (K): H 7.310 7.310 7.625 -0.315 RESID 157 (V): N 109.681 109.681 118.966 -9.285 RESID 157 (V): HA 4.841 4.841 3.886 0.955 RESID 157 (V): CA 60.325 60.325 65.237 -4.912 RESID 157 (V): CB 31.720 31.720 31.542 0.178 RESID 157 (V): H 7.770 7.770 8.009 -0.239 RESID 158 (G): N 107.458 107.458 101.736 5.722 RESID 158 (G): CA 44.331 44.331 45.311 -0.980 RESID 158 (G): H 7.670 7.670 7.541 0.129 RESID 159 (S): N 109.688 109.688 115.639 -5.951 RESID 159 (S): HA 4.825 4.825 4.509 0.316 RESID 159 (S): CA 57.999 57.999 58.154 -0.155 RESID 159 (S): H 8.157 8.157 7.709 0.448 RESID 160 (S): N 117.254 117.254 113.931 3.323 RESID 160 (S): HA 4.307 4.307 4.770 -0.463 RESID 160 (S): CA 62.054 62.054 57.075 4.979 RESID 160 (S): CB 62.590 62.590 66.172 -3.582 RESID 160 (S): H 9.236 9.236 7.854 1.382 RESID 161 (S): N 112.921 112.921 116.701 -3.780 RESID 161 (S): HA 4.460 4.460 4.281 0.179 RESID 161 (S): CA 59.109 59.109 60.954 -1.845 RESID 161 (S): CB 64.508 64.508 62.618 1.890 RESID 161 (S): H 7.984 7.984 8.898 -0.914 RESID 162 (G): N 113.398 113.398 107.708 5.690 RESID 162 (G): CA 44.653 44.653 46.509 -1.856 RESID 162 (G): H 8.134 8.134 7.772 0.362 RESID 163 (R): N 119.560 119.560 119.792 -0.232 RESID 163 (R): HA 4.400 4.400 4.182 0.218 RESID 163 (R): CA 56.842 56.842 55.924 0.918 RESID 163 (R): H 7.347 7.347 8.264 -0.917 RESID 164 (T): N 115.715 115.715 114.650 1.065 RESID 164 (T): HA 5.132 5.132 4.771 0.361 RESID 164 (T): CA 59.491 59.491 60.211 -0.720 RESID 164 (T): CB 70.652 70.652 71.846 -1.194 RESID 164 (T): H 8.752 8.752 7.452 1.300 RESID 165 (A): N 125.138 125.138 124.078 1.060 RESID 165 (A): HA 4.240 4.240 4.828 -0.588 RESID 165 (A): CA 53.464 53.464 51.086 2.378 RESID 165 (A): CB 19.776 19.776 20.715 -0.939 RESID 165 (A): H 9.426 9.426 8.345 1.081 RESID 166 (K): N 112.607 112.607 123.299 -10.692 RESID 166 (K): HA 4.504 4.504 4.159 0.345 RESID 166 (K): CA 53.398 53.398 58.753 -5.355 RESID 166 (K): CB 38.560 38.560 32.722 5.838 RESID 166 (K): H 7.267 7.267 8.302 -1.035 RESID 167 (K): N 120.513 120.513 118.570 1.943 RESID 167 (K): HA 4.061 4.061 4.515 -0.454 RESID 167 (K): CA 57.855 57.855 54.399 3.456 RESID 167 (K): CB 32.998 32.998 34.676 -1.679 RESID 167 (K): H 8.713 8.713 7.875 0.838 RESID 168 (V): N 132.743 132.743 120.665 12.078 RESID 168 (V): HA 4.884 4.884 4.066 0.818 RESID 168 (V): CA 62.093 62.093 62.703 -0.610 RESID 168 (V): CB 33.166 33.166 32.697 0.469 RESID 168 (V): H 9.300 9.300 8.415 0.885 RESID 169 (V): N 127.043 127.043 123.571 3.472 RESID 169 (V): HA 4.527 4.527 4.855 -0.328 RESID 169 (V): CA 61.389 61.389 61.144 0.245 RESID 169 (V): CB 36.611 36.611 33.287 3.324 RESID 169 (V): H 8.498 8.498 8.346 0.152 RESID 170 (V): N 127.030 127.030 126.719 0.311 RESID 170 (V): HA 4.150 4.150 4.990 -0.840 RESID 170 (V): CA 61.342 61.342 60.527 0.815 RESID 170 (V): CB 29.876 29.876 36.705 -6.829 RESID 170 (V): H 8.654 8.654 8.097 0.557 RESID 171 (E): N 131.339 131.339 123.956 7.383 RESID 171 (E): HA 4.130 4.130 4.841 -0.711 RESID 171 (E): CA 57.890 57.890 55.985 1.905 RESID 171 (E): CB 29.594 29.594 29.383 0.211 RESID 171 (E): H 8.799 8.799 8.252 0.547 RESID 172 (D): N 112.112 112.112 126.984 -14.872 RESID 172 (D): HA 4.869 4.869 4.432 0.437 RESID 172 (D): CA 52.927 52.927 56.925 -3.998 RESID 172 (D): CB 43.913 43.913 41.543 2.370 RESID 172 (D): H 8.134 8.134 8.658 -0.524 RESID 173 (C): N 115.570 115.570 114.595 0.975 RESID 173 (C): HA 4.709 4.709 4.581 0.128 RESID 173 (C): CA 55.263 55.263 59.067 -3.804 RESID 173 (C): CB 31.551 31.551 30.295 1.256 RESID 173 (C): H 8.819 8.819 7.359 1.460 RESID 174 (G): N 103.485 103.485 106.674 -3.189 RESID 174 (G): CA 45.524 45.524 42.096 3.428 RESID 174 (G): H 6.757 6.757 8.438 -1.681 RESID 175 (Q): N 121.005 121.005 119.071 1.934 RESID 175 (Q): HA 5.044 5.044 4.148 0.896 RESID 175 (Q): CA 54.865 54.865 56.062 -1.197 RESID 175 (Q): H 9.149 9.149 7.253 1.896 RESID 176 (L): N 127.098 127.098 121.452 5.646 RESID 176 (L): HA 4.579 4.579 4.741 -0.162 RESID 176 (L): CA 55.403 55.403 53.540 1.863 RESID 176 (L): CB 43.872 43.872 43.640 0.232 RESID 176 (L): H 9.093 9.093 8.424 0.669 RESID 177 (S): N 120.707 120.707 121.326 -0.619 RESID 177 (S): HA 4.270 4.270 4.496 -0.226 RESID 177 (S): CA 60.298 60.298 59.269 1.029 RESID 177 (S): CB 64.203 64.203 62.937 1.266 RESID 177 (S): H 8.238 8.238 8.717 -0.479 N HA C CA CB H RESID 3 (T): 0.909 ----- ----- 0.524 0.154 0.120 RESID 7 (P): ----- -0.118 ----- 0.665 0.714 ----- RESID 8 (N): ----- ----- ----- -1.024 -0.988 ----- RESID 9 (P): ----- 0.266 ----- 0.940 2.348 ----- RESID 10 (R): ----- 1.282 ----- -1.531 2.651 ----- RESID 11 (V): -4.286 0.929 ----- -3.075 0.349 0.910 RESID 12 (F): -6.726 1.064 ----- -0.594 0.455 0.111 RESID 13 (F): -7.761 -0.023 ----- -2.014 1.823 1.228 RESID 14 (D): 6.188 0.592 ----- 2.034 -3.462 0.332 RESID 15 (M): -3.530 0.827 ----- -3.272 -2.939 0.352 RESID 16 (S): -3.491 0.049 ----- -1.044 -0.525 1.767 RESID 17 (V): 1.068 -0.008 ----- 0.329 -0.391 0.235 RESID 18 (G): 13.190 ----- ----- 5.463 ----- 0.924 RESID 19 (G): -10.938 ----- ----- -1.976 ----- 0.703 RESID 20 (Q): -1.039 ----- ----- -3.645 ----- -0.864 RESID 21 (P): ----- -0.610 ----- 4.140 -2.527 ----- RESID 22 (A): ----- 0.240 ----- -0.869 1.425 ----- RESID 23 (G): -7.958 ----- ----- -2.016 ----- -0.698 RESID 24 (R): 1.531 1.215 ----- -1.222 ----- 0.649 RESID 25 (I): 5.559 0.011 ----- 0.232 0.950 1.165 RESID 26 (V): 1.646 0.476 ----- 0.202 -1.147 0.642 RESID 27 (M): 0.692 0.048 ----- -0.270 2.173 1.458 RESID 28 (E): -2.087 0.090 ----- -1.109 -1.436 -0.475 RESID 29 (L): -0.402 0.108 ----- -1.162 -1.377 0.281 RESID 30 (F): -0.577 0.570 ----- -3.891 -6.124 1.274 RESID 31 (A): 7.606 -0.618 ----- 3.171 -0.383 0.448 RESID 32 (D): -13.155 -0.257 ----- -1.394 -1.178 -0.268 RESID 33 (T): 2.208 0.222 ----- 0.213 2.566 -0.729 RESID 34 (T): -1.428 0.368 ----- -6.761 -0.121 0.764 RESID 35 (P): ----- -0.932 ----- 5.569 -1.674 ----- RESID 36 (R): ----- -0.443 ----- 2.684 -0.872 ----- RESID 37 (T): 11.634 -0.251 ----- 3.409 0.152 2.278 RESID 38 (A): 0.547 0.152 ----- -1.125 0.178 0.807 RESID 39 (E): -2.130 0.380 ----- -1.744 -0.510 -0.106 RESID 40 (N): -2.730 -0.502 ----- 0.768 1.511 -0.546 RESID 41 (F): -2.729 -0.117 ----- 1.033 1.153 -1.340 RESID 42 (R): -2.858 -0.454 ----- 0.960 -0.276 0.211 RESID 43 (A): -4.204 0.268 ----- -1.101 -0.421 0.480 RESID 44 (L): 1.622 -0.136 ----- -1.279 -0.426 -0.015 RESID 45 (C): 1.967 -0.922 ----- 2.005 0.759 0.220 RESID 46 (T): -5.812 0.384 ----- -2.794 2.229 -0.192 RESID 47 (G): 1.765 ----- ----- -3.389 ----- -0.372 RESID 48 (E): -3.594 -0.015 ----- 1.355 ----- -0.501 RESID 49 (K): -0.075 0.368 ----- -4.044 -1.740 1.262 RESID 50 (G): 0.743 ----- ----- 0.555 ----- -0.897 RESID 51 (T): 8.094 -0.092 ----- 1.475 ----- 0.767 RESID 52 (G): 1.647 ----- ----- -1.889 ----- 0.181 RESID 53 (R): 1.896 -0.094 ----- 3.244 ----- 2.544 RESID 54 (S): -5.511 0.093 ----- -0.727 1.225 0.526 RESID 55 (G): 3.175 ----- ----- -0.189 ----- 0.022 RESID 56 (K): -2.636 ----- ----- -3.181 ----- 0.226 RESID 57 (P): ----- -0.464 ----- 2.356 -0.910 ----- RESID 58 (L): ----- -0.274 ----- -2.146 -2.692 ----- RESID 59 (H): 1.464 0.964 ----- -3.842 5.690 -1.457 RESID 60 (Y): 5.050 -0.599 ----- 2.425 -1.978 1.426 RESID 61 (K): 1.954 -0.908 ----- 0.807 -0.058 -2.926 RESID 62 (D): 3.184 -0.219 ----- 1.603 -1.479 1.497 RESID 63 (S): -2.582 0.525 ----- -1.107 3.086 -0.363 RESID 64 (S): 0.149 0.964 ----- -0.460 0.070 1.416 RESID 65 (F): 2.717 0.085 ----- -0.626 -4.086 -0.109 RESID 66 (H): -3.716 -0.053 ----- 1.464 1.810 -1.367 RESID 67 (R): -3.796 0.954 ----- -4.252 1.867 -1.601 RESID 68 (V): 15.371 -0.118 ----- 1.027 0.504 1.910 RESID 69 (I): 8.944 0.527 ----- -2.454 -0.338 0.745 RESID 70 (P): ----- -0.683 ----- 3.511 -1.934 ----- RESID 71 (G): ----- ----- ----- -1.163 ----- ----- RESID 72 (F): -4.357 0.943 ----- -1.811 ----- -0.630 RESID 73 (M): -11.443 0.785 ----- -3.453 0.950 0.070 RESID 74 (C): 6.489 -0.014 ----- -1.926 0.109 0.581 RESID 75 (Q): 5.225 0.280 ----- 0.134 -1.149 0.543 RESID 76 (G): -8.448 ----- ----- 1.286 ----- -0.942 RESID 77 (G): -7.468 ----- ----- 1.758 ----- 1.701 RESID 78 (D): 3.875 0.332 ----- -1.339 ----- 2.838 RESID 79 (F): -1.071 0.077 ----- -0.540 -2.412 -1.328 RESID 80 (T): -6.049 0.334 ----- -1.220 -0.604 -1.147 RESID 81 (A): 8.442 0.780 ----- -1.122 1.609 0.903 RESID 82 (G): -1.795 ----- ----- 1.108 ----- -0.030 RESID 83 (N): -5.157 0.352 ----- -1.472 ----- -1.400 RESID 84 (G): 3.542 ----- ----- 0.382 ----- 1.711 RESID 85 (T): -1.975 0.452 ----- 0.083 ----- -0.178 RESID 86 (G): 6.151 ----- ----- -0.628 ----- 0.673 RESID 87 (G): 2.660 ----- ----- -0.458 ----- 1.057 RESID 88 (E): -0.029 0.221 ----- 0.529 ----- -1.545 RESID 89 (S): 0.740 0.752 ----- -1.021 4.754 -0.085 RESID 90 (I): -10.152 -0.563 ----- 3.285 -2.865 0.251 RESID 91 (Y): 0.893 0.499 ----- -3.639 0.300 -0.548 RESID 92 (G): -1.028 ----- ----- -1.308 ----- -0.263 RESID 93 (A): 3.657 0.202 ----- 2.896 ----- 0.544 RESID 94 (K): -5.433 0.716 ----- -1.025 1.136 0.103 RESID 95 (F): -2.466 0.335 ----- -1.565 2.373 0.790 RESID 96 (A): 1.881 -0.713 ----- 3.345 -1.009 0.925 RESID 97 (D): -1.277 -0.215 ----- 0.687 0.103 0.228 RESID 98 (E): 10.764 -0.407 ----- 3.564 1.926 1.021 RESID 99 (N): -13.332 -0.628 ----- 0.433 -0.340 -1.514 RESID 100 (F): -5.543 1.779 ----- -2.912 -0.611 -0.083 RESID 101 (I): 0.956 -0.891 ----- 4.223 0.750 -0.404 RESID 102 (K): -2.765 0.452 ----- -3.427 -0.186 0.615 RESID 103 (K): 0.336 0.278 ----- -1.610 1.333 -0.059 RESID 104 (H): 2.463 -0.433 ----- 2.052 -6.179 2.121 RESID 105 (T): -5.495 -0.522 ----- 1.087 -0.414 -1.171 RESID 106 (G): -4.178 ----- ----- 1.544 ----- -0.512 RESID 107 (P): ----- -0.918 ----- 0.710 ----- ----- RESID 108 (G): ----- ----- ----- 0.892 ----- ----- RESID 109 (I): 1.365 0.210 ----- -2.109 ----- -1.573 RESID 110 (L): 7.527 0.432 ----- 1.409 -0.290 0.390 RESID 111 (S): -2.623 0.853 ----- -2.098 2.869 0.478 RESID 112 (M): 2.655 0.056 ----- -0.290 -4.014 0.746 RESID 113 (A): -1.122 -0.410 ----- 1.897 0.581 -0.028 RESID 114 (N): -10.152 -0.359 ----- -0.055 1.143 -0.270 RESID 115 (A): 0.493 0.451 ----- -0.907 -2.195 0.778 RESID 116 (G): -3.627 ----- ----- -3.028 ----- -0.486 RESID 117 (P): ----- -0.466 ----- 2.713 ----- ----- RESID 118 (N): ----- -0.518 ----- 1.803 -2.161 ----- RESID 119 (T): -1.664 0.440 ----- -3.203 0.705 1.511 RESID 120 (N): 2.354 -0.521 ----- 3.969 -1.278 -0.615 RESID 121 (G): -3.218 ----- ----- 1.858 ----- 0.989 RESID 122 (S): 2.333 -0.077 ----- 0.175 ----- 0.587 RESID 123 (Q): 2.402 1.011 ----- -0.986 3.224 -0.176 RESID 124 (F): -1.554 1.216 ----- -3.293 3.630 -0.185 RESID 125 (F): -1.256 0.347 ----- -1.528 0.134 1.831 RESID 126 (I): 2.325 -0.359 ----- 1.649 -1.692 0.953 RESID 127 (C): 7.801 -0.501 ----- 3.482 -2.775 0.720 RESID 128 (T): -4.787 -0.691 ----- 0.463 -4.166 0.117 RESID 129 (A): -3.595 0.168 ----- -1.838 3.689 -1.401 RESID 130 (K): -0.416 -0.809 ----- 2.806 -2.246 1.163 RESID 131 (T): 3.262 -0.323 ----- -5.438 -0.042 -1.140 RESID 132 (E): 3.243 0.449 ----- 5.122 -2.687 1.293 RESID 133 (W): -7.829 -0.812 ----- -0.646 -2.159 -0.406 RESID 134 (L): 3.799 0.077 ----- -1.103 -1.846 -0.130 RESID 135 (D): 5.755 0.968 ----- 0.924 -0.298 0.625 RESID 136 (G): 5.809 ----- ----- -1.520 ----- 2.262 RESID 137 (K): -10.137 0.018 ----- -0.284 ----- -0.812 RESID 138 (H): -2.441 ----- ----- -1.104 2.634 -1.095 RESID 139 (V): 6.581 -1.186 ----- 1.787 -2.399 0.624 RESID 140 (V): 10.893 -0.206 ----- 1.631 -2.711 0.794 RESID 141 (F): -5.884 0.517 ----- -1.885 3.120 -1.078 RESID 142 (G): 1.818 ----- ----- 2.689 ----- -0.702 RESID 143 (Q): -3.124 0.325 ----- -2.224 ----- 1.408 RESID 144 (V): 7.952 -0.486 ----- 3.423 -3.455 1.434 RESID 145 (V): 0.762 0.536 ----- -1.039 0.581 0.874 RESID 146 (E): -2.360 0.187 ----- -0.697 3.128 -0.502 RESID 147 (G): 1.961 ----- ----- 2.427 ----- 1.186 RESID 148 (M): 4.061 0.287 ----- 0.134 ----- 0.401 RESID 149 (D): -2.840 -0.013 ----- -0.676 -1.223 1.137 RESID 150 (V): 6.516 -0.253 ----- 0.075 0.184 -0.542 RESID 151 (V): 0.396 -0.497 ----- 2.520 -1.144 0.123 RESID 152 (K): -3.624 0.334 ----- -1.346 -1.043 -0.369 RESID 153 (A): 2.679 -0.045 ----- -0.066 -1.004 0.255 RESID 154 (I): 0.398 -0.500 ----- 1.203 1.012 0.521 RESID 155 (E): 0.738 -0.202 ----- -0.557 1.319 0.539 RESID 156 (K): -5.006 -0.014 ----- -0.823 0.562 -0.315 RESID 157 (V): -9.285 0.955 ----- -4.912 0.178 -0.239 RESID 158 (G): 5.722 ----- ----- -0.980 ----- 0.129 RESID 159 (S): -5.951 0.316 ----- -0.155 ----- 0.448 RESID 160 (S): 3.323 -0.463 ----- 4.979 -3.582 1.382 RESID 161 (S): -3.780 0.179 ----- -1.845 1.890 -0.914 RESID 162 (G): 5.690 ----- ----- -1.856 ----- 0.362 RESID 163 (R): -0.232 0.218 ----- 0.918 ----- -0.917 RESID 164 (T): 1.065 0.361 ----- -0.720 -1.194 1.300 RESID 165 (A): 1.060 -0.588 ----- 2.378 -0.939 1.081 RESID 166 (K): -10.692 0.345 ----- -5.355 5.838 -1.035 RESID 167 (K): 1.943 -0.454 ----- 3.456 -1.679 0.838 RESID 168 (V): 12.078 0.818 ----- -0.610 0.469 0.885 RESID 169 (V): 3.472 -0.328 ----- 0.245 3.324 0.152 RESID 170 (V): 0.311 -0.840 ----- 0.815 -6.829 0.557 RESID 171 (E): 7.383 -0.711 ----- 1.905 0.211 0.547 RESID 172 (D): -14.872 0.437 ----- -3.998 2.370 -0.524 RESID 173 (C): 0.975 0.128 ----- -3.804 1.256 1.460 RESID 174 (G): -3.189 ----- ----- 3.428 ----- -1.681 RESID 175 (Q): 1.934 0.896 ----- -1.197 ----- 1.896 RESID 176 (L): 5.646 -0.162 ----- 1.863 0.232 0.669 RESID 177 (S): -0.619 -0.226 ----- 1.029 1.266 -0.479 DATA CS_STAT_INFO N RMS: 5.357 ppm Count: 157 Average Difference: 0.074 +/- 5.373 ppm DATA CS_STAT_INFO HA RMS: 0.620 ppm Count: 191 Average Difference: -0.046 +/- 0.620 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: 2.291 ppm Count: 173 Average Difference: 0.112 +/- 2.295 ppm DATA CS_STAT_INFO CB RMS: 2.192 ppm Count: 126 Average Difference: 0.127 +/- 2.197 ppm DATA CS_STAT_INFO HN RMS: 0.998 ppm Count: 157 Average Difference: -0.241 +/- 0.972 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (F): N 122.249 122.249 121.639 0.610 RESID 2 (F): HA 4.730 4.730 4.499 0.231 RESID 2 (F): CA 57.735 57.735 58.276 -0.541 RESID 2 (F): CB 39.793 39.793 39.428 0.365 RESID 2 (F): H 8.379 8.379 7.848 0.531 RESID 3 (T): N 117.496 117.496 115.738 1.758 RESID 3 (T): CA 61.631 61.631 62.182 -0.551 RESID 3 (T): CB 69.982 69.982 69.966 0.016 RESID 3 (T): H 8.086 8.086 8.546 -0.460 RESID 7 (P): HA 4.425 4.425 4.803 -0.378 RESID 7 (P): CA 62.500 62.500 60.626 1.874 RESID 7 (P): CB 32.050 32.050 32.177 -0.127 RESID 8 (N): CA 51.400 51.400 53.832 -2.432 RESID 8 (N): CB 38.100 38.100 38.949 -0.849 RESID 9 (P): HA 4.750 4.750 4.712 0.038 RESID 9 (P): CA 63.016 63.016 60.613 2.403 RESID 9 (P): CB 33.320 33.320 33.203 0.117 RESID 10 (R): HA 5.639 5.639 4.525 1.114 RESID 10 (R): CA 54.672 54.672 55.873 -1.201 RESID 10 (R): CB 33.705 33.705 31.404 2.301 RESID 11 (V): N 115.123 115.123 122.051 -6.928 RESID 11 (V): HA 5.320 5.320 4.479 0.841 RESID 11 (V): CA 58.338 58.338 61.661 -3.323 RESID 11 (V): CB 35.714 35.714 35.620 0.094 RESID 11 (V): H 9.151 9.151 8.921 0.230 RESID 12 (F): N 116.080 116.080 125.363 -9.283 RESID 12 (F): HA 6.130 6.130 5.023 1.107 RESID 12 (F): CA 55.550 55.550 56.330 -0.780 RESID 12 (F): CB 44.022 44.022 43.374 0.647 RESID 12 (F): H 8.662 8.662 8.029 0.633 RESID 13 (F): N 116.177 116.177 124.125 -7.948 RESID 13 (F): HA 5.342 5.342 5.297 0.045 RESID 13 (F): CA 53.220 53.220 55.456 -2.236 RESID 13 (F): CB 43.845 43.845 41.922 1.923 RESID 13 (F): H 8.961 8.961 7.599 1.362 RESID 14 (D): N 124.431 124.431 118.115 6.316 RESID 14 (D): HA 5.481 5.481 4.935 0.546 RESID 14 (D): CA 54.813 54.813 52.825 1.988 RESID 14 (D): CB 41.831 41.831 45.158 -3.327 RESID 14 (D): H 9.212 9.212 8.479 0.733 RESID 15 (M): N 118.594 118.594 122.192 -3.598 RESID 15 (M): HA 5.726 5.726 4.900 0.826 RESID 15 (M): CA 52.013 52.013 55.328 -3.316 RESID 15 (M): CB 31.692 31.692 34.495 -2.803 RESID 15 (M): H 8.683 8.683 8.491 0.192 RESID 16 (S): N 118.039 118.039 121.412 -3.373 RESID 16 (S): HA 5.123 5.123 4.822 0.301 RESID 16 (S): CA 56.684 56.684 56.704 -0.020 RESID 16 (S): CB 65.897 65.897 64.873 1.024 RESID 16 (S): H 9.728 9.728 8.057 1.671 RESID 17 (V): N 120.337 120.337 119.579 0.758 RESID 17 (V): HA 4.718 4.718 4.565 0.153 RESID 17 (V): CA 61.450 61.450 60.638 0.812 RESID 17 (V): CB 34.587 34.587 33.925 0.663 RESID 17 (V): H 8.633 8.633 8.027 0.606 RESID 18 (G): N 118.094 118.094 105.320 12.774 RESID 18 (G): CA 47.383 47.383 41.969 5.413 RESID 18 (G): H 9.764 9.764 7.826 1.938 RESID 19 (G): N 105.454 105.454 108.229 -2.775 RESID 19 (G): CA 44.888 44.888 47.272 -2.384 RESID 19 (G): H 9.266 9.266 8.265 1.001 RESID 20 (Q): N 118.974 118.974 119.768 -0.794 RESID 20 (Q): CA 52.016 52.016 56.031 -4.015 RESID 20 (Q): H 7.397 7.397 8.457 -1.060 RESID 21 (P): HA 4.271 4.271 4.723 -0.452 RESID 21 (P): CA 64.150 64.150 59.791 4.359 RESID 21 (P): CB 32.087 32.087 32.111 -0.024 RESID 22 (A): HA 4.678 4.678 4.045 0.633 RESID 22 (A): CA 51.291 51.291 52.522 -1.231 RESID 22 (A): CB 21.050 21.050 19.163 1.887 RESID 23 (G): N 105.987 105.987 114.361 -8.374 RESID 23 (G): CA 44.068 44.068 46.217 -2.149 RESID 23 (G): H 7.679 7.679 8.435 -0.756 RESID 24 (R): N 119.803 119.803 116.857 2.946 RESID 24 (R): HA 5.618 5.618 4.314 1.304 RESID 24 (R): CA 54.707 54.707 55.938 -1.231 RESID 24 (R): H 8.166 8.166 7.478 0.688 RESID 25 (I): N 125.907 125.907 120.489 5.418 RESID 25 (I): HA 4.610 4.610 4.667 -0.057 RESID 25 (I): CA 60.707 60.707 60.492 0.215 RESID 25 (I): CB 41.638 41.638 40.577 1.062 RESID 25 (I): H 9.465 9.465 8.300 1.165 RESID 26 (V): N 126.667 126.667 124.715 1.952 RESID 26 (V): HA 4.972 4.972 4.340 0.632 RESID 26 (V): CA 61.542 61.542 61.617 -0.075 RESID 26 (V): CB 33.449 33.449 34.746 -1.297 RESID 26 (V): H 8.912 8.912 8.144 0.768 RESID 27 (M): N 127.395 127.395 126.241 1.154 RESID 27 (M): HA 4.899 4.899 4.808 0.091 RESID 27 (M): CA 54.199 54.199 54.765 -0.566 RESID 27 (M): CB 36.901 36.901 34.421 2.480 RESID 27 (M): H 9.502 9.502 8.103 1.399 RESID 28 (E): N 123.887 123.887 125.568 -1.681 RESID 28 (E): HA 4.917 4.917 4.975 -0.058 RESID 28 (E): CA 54.395 54.395 55.342 -0.946 RESID 28 (E): CB 32.923 32.923 34.265 -1.342 RESID 28 (E): H 8.896 8.896 8.408 0.488 RESID 29 (L): N 122.571 122.571 122.491 0.080 RESID 29 (L): HA 4.752 4.752 4.503 0.249 RESID 29 (L): CA 51.900 51.900 53.230 -1.330 RESID 29 (L): CB 43.834 43.834 44.746 -0.912 RESID 29 (L): H 8.281 8.281 8.270 0.011 RESID 30 (F): N 124.012 124.012 124.625 -0.613 RESID 30 (F): HA 5.112 5.112 4.627 0.485 RESID 30 (F): CA 52.997 52.997 56.582 -3.585 RESID 30 (F): CB 35.052 35.052 39.855 -4.803 RESID 30 (F): H 9.124 9.124 7.846 1.278 RESID 31 (A): N 131.163 131.163 124.560 6.603 RESID 31 (A): HA 3.890 3.890 4.456 -0.566 RESID 31 (A): CA 54.679 54.679 51.452 3.227 RESID 31 (A): CB 18.692 18.692 19.403 -0.711 RESID 31 (A): H 8.549 8.549 7.930 0.619 RESID 32 (D): N 113.866 113.866 126.560 -12.694 RESID 32 (D): HA 4.270 4.270 4.664 -0.394 RESID 32 (D): CA 55.214 55.214 56.007 -0.792 RESID 32 (D): CB 39.528 39.528 40.918 -1.390 RESID 32 (D): H 8.624 8.624 8.957 -0.333 RESID 33 (T): N 114.350 114.350 113.070 1.280 RESID 33 (T): HA 4.410 4.410 4.232 0.178 RESID 33 (T): CA 64.778 64.778 64.804 -0.026 RESID 33 (T): CB 70.914 70.914 68.280 2.634 RESID 33 (T): H 7.713 7.713 8.525 -0.812 RESID 34 (T): N 111.150 111.150 113.008 -1.858 RESID 34 (T): HA 4.550 4.550 4.221 0.329 RESID 34 (T): CA 57.488 57.488 64.641 -7.153 RESID 34 (T): CB 69.615 69.615 69.504 0.111 RESID 34 (T): H 8.672 8.672 8.101 0.571 RESID 35 (P): HA 4.490 4.490 5.486 -0.996 RESID 35 (P): CA 66.051 66.051 59.831 6.220 RESID 35 (P): CB 31.400 31.400 33.444 -2.044 RESID 36 (R): HA 4.048 4.048 4.288 -0.240 RESID 36 (R): CA 60.075 60.075 58.606 1.468 RESID 36 (R): CB 29.640 29.640 30.447 -0.807 RESID 37 (T): N 123.190 123.190 111.541 11.649 RESID 37 (T): HA 4.051 4.051 4.124 -0.073 RESID 37 (T): CA 67.405 67.405 65.620 1.786 RESID 37 (T): CB 68.938 68.938 68.254 0.684 RESID 37 (T): H 10.152 10.152 8.577 1.575 RESID 38 (A): N 125.206 125.206 122.581 2.625 RESID 38 (A): HA 4.140 4.140 4.096 0.044 RESID 38 (A): CA 55.748 55.748 56.924 -1.176 RESID 38 (A): CB 18.579 18.579 18.160 0.419 RESID 38 (A): H 9.031 9.031 8.001 1.030 RESID 39 (E): N 117.656 117.656 120.835 -3.179 RESID 39 (E): HA 4.528 4.528 4.182 0.346 RESID 39 (E): CA 58.126 58.126 59.734 -1.608 RESID 39 (E): CB 28.429 28.429 28.964 -0.535 RESID 39 (E): H 8.031 8.031 8.150 -0.119 RESID 40 (N): N 115.188 115.188 117.667 -2.479 RESID 40 (N): HA 4.006 4.006 4.423 -0.417 RESID 40 (N): CA 56.750 56.750 56.294 0.456 RESID 40 (N): CB 40.005 40.005 38.437 1.568 RESID 40 (N): H 7.122 7.122 7.824 -0.702 RESID 41 (F): N 117.401 117.401 119.671 -2.270 RESID 41 (F): HA 4.080 4.080 4.176 -0.096 RESID 41 (F): CA 61.836 61.836 61.175 0.661 RESID 41 (F): CB 40.068 40.068 38.761 1.307 RESID 41 (F): H 6.997 6.997 7.983 -0.986 RESID 42 (R): N 118.815 118.815 122.485 -3.670 RESID 42 (R): HA 3.663 3.663 4.108 -0.445 RESID 42 (R): CA 60.544 60.544 59.188 1.356 RESID 42 (R): CB 30.322 30.322 30.749 -0.427 RESID 42 (R): H 8.964 8.964 8.042 0.922 RESID 43 (A): N 118.326 118.326 122.551 -4.225 RESID 43 (A): HA 4.130 4.130 3.885 0.245 RESID 43 (A): CA 54.383 54.383 55.448 -1.065 RESID 43 (A): CB 18.368 18.368 18.915 -0.547 RESID 43 (A): H 8.557 8.557 8.529 0.028 RESID 44 (L): N 122.443 122.443 121.340 1.103 RESID 44 (L): HA 3.850 3.850 4.117 -0.267 RESID 44 (L): CA 56.788 56.788 57.824 -1.036 RESID 44 (L): CB 41.023 41.023 41.074 -0.051 RESID 44 (L): H 7.919 7.919 8.600 -0.681 RESID 45 (C): N 119.003 119.003 116.728 2.275 RESID 45 (C): HA 3.531 3.531 3.799 -0.268 RESID 45 (C): CA 63.917 63.917 61.797 2.120 RESID 45 (C): CB 27.008 27.008 26.219 0.789 RESID 45 (C): H 7.877 7.877 7.428 0.449 RESID 46 (T): N 107.776 107.776 111.497 -3.721 RESID 46 (T): HA 4.423 4.423 4.196 0.227 RESID 46 (T): CA 62.810 62.810 65.071 -2.261 RESID 46 (T): CB 69.512 69.512 68.768 0.744 RESID 46 (T): H 7.810 7.810 7.591 0.219 RESID 47 (G): N 110.328 110.328 106.897 3.431 RESID 47 (G): CA 44.979 44.979 47.736 -2.757 RESID 47 (G): H 8.021 8.021 8.530 -0.509 RESID 48 (E): N 116.816 116.816 122.451 -5.635 RESID 48 (E): HA 4.129 4.129 3.869 0.260 RESID 48 (E): CA 58.071 58.071 56.968 1.103 RESID 48 (E): H 7.919 7.919 8.381 -0.462 RESID 49 (K): N 119.454 119.454 119.179 0.275 RESID 49 (K): HA 4.296 4.296 3.943 0.353 RESID 49 (K): CA 54.513 54.513 58.286 -3.773 RESID 49 (K): CB 30.539 30.539 31.979 -1.440 RESID 49 (K): H 9.267 9.267 7.640 1.627 RESID 50 (G): N 106.177 106.177 104.462 1.715 RESID 50 (G): CA 45.984 45.984 45.185 0.799 RESID 50 (G): H 7.395 7.395 8.296 -0.901 RESID 51 (T): N 120.885 120.885 113.124 7.761 RESID 51 (T): HA 4.137 4.137 4.150 -0.013 RESID 51 (T): CA 62.895 62.895 61.278 1.617 RESID 51 (T): H 8.619 8.619 7.352 1.267 RESID 52 (G): N 112.534 112.534 110.840 1.694 RESID 52 (G): CA 44.276 44.276 46.227 -1.951 RESID 52 (G): H 8.441 8.441 8.343 0.098 RESID 53 (R): N 125.747 125.747 123.480 2.267 RESID 53 (R): HA 4.086 4.086 4.179 -0.093 RESID 53 (R): CA 58.689 58.689 55.634 3.055 RESID 53 (R): H 10.615 10.615 8.435 2.180 RESID 54 (S): N 113.827 113.827 118.559 -4.732 RESID 54 (S): HA 4.273 4.273 4.141 0.132 RESID 54 (S): CA 59.476 59.476 60.601 -1.125 RESID 54 (S): CB 64.099 64.099 63.014 1.085 RESID 54 (S): H 9.261 9.261 8.782 0.479 RESID 55 (G): N 108.891 108.891 106.570 2.321 RESID 55 (G): CA 45.106 45.106 46.330 -1.224 RESID 55 (G): H 7.867 7.867 8.139 -0.272 RESID 56 (K): N 119.787 119.787 122.589 -2.802 RESID 56 (K): CA 52.579 52.579 55.893 -3.314 RESID 56 (K): H 7.702 7.702 7.531 0.171 RESID 57 (P): HA 4.170 4.170 4.583 -0.413 RESID 57 (P): CA 63.485 63.485 61.110 2.375 RESID 57 (P): CB 32.245 32.245 33.281 -1.036 RESID 58 (L): HA 3.663 3.663 4.241 -0.578 RESID 58 (L): CA 52.558 52.558 54.837 -2.279 RESID 58 (L): CB 39.107 39.107 42.366 -3.259 RESID 59 (H): N 122.575 122.575 125.047 -2.472 RESID 59 (H): HA 5.292 5.292 4.244 1.048 RESID 59 (H): CA 51.334 51.334 55.337 -4.003 RESID 59 (H): CB 35.571 35.571 28.806 6.765 RESID 59 (H): H 6.567 6.567 8.434 -1.867 RESID 60 (Y): N 120.655 120.655 121.494 -0.839 RESID 60 (Y): HA 4.525 4.525 4.827 -0.302 RESID 60 (Y): CA 57.055 57.055 56.879 0.176 RESID 60 (Y): CB 38.500 38.500 41.020 -2.520 RESID 60 (Y): H 8.266 8.266 7.202 1.064 RESID 61 (K): N 125.243 125.243 121.431 3.812 RESID 61 (K): HA 3.215 3.215 4.164 -0.949 RESID 61 (K): CA 58.914 58.914 57.945 0.969 RESID 61 (K): CB 32.175 32.175 32.381 -0.206 RESID 61 (K): H 5.785 5.785 8.467 -2.682 RESID 62 (D): N 122.680 122.680 119.854 2.826 RESID 62 (D): HA 4.164 4.164 4.396 -0.232 RESID 62 (D): CA 57.302 57.302 55.921 1.381 RESID 62 (D): CB 39.495 39.495 40.964 -1.469 RESID 62 (D): H 9.353 9.353 7.885 1.468 RESID 63 (S): N 114.639 114.639 115.959 -1.320 RESID 63 (S): HA 4.709 4.709 4.212 0.497 RESID 63 (S): CA 58.581 58.581 60.201 -1.620 RESID 63 (S): CB 65.438 65.438 61.498 3.940 RESID 63 (S): H 8.066 8.066 8.375 -0.309 RESID 64 (S): N 112.740 112.740 113.666 -0.926 RESID 64 (S): HA 5.841 5.841 4.830 1.010 RESID 64 (S): CA 57.088 57.088 57.703 -0.615 RESID 64 (S): CB 67.033 67.033 66.756 0.277 RESID 64 (S): H 9.180 9.180 7.951 1.229 RESID 65 (F): N 124.057 124.057 121.294 2.763 RESID 65 (F): HA 5.331 5.331 5.127 0.204 RESID 65 (F): CA 55.961 55.961 56.624 -0.663 RESID 65 (F): CB 36.541 36.541 40.452 -3.911 RESID 65 (F): H 8.393 8.393 8.589 -0.196 RESID 66 (H): N 119.715 119.715 123.045 -3.330 RESID 66 (H): HA 4.673 4.673 4.523 0.150 RESID 66 (H): CA 57.298 57.298 55.253 2.045 RESID 66 (H): CB 31.650 31.650 29.973 1.677 RESID 66 (H): H 7.568 7.568 8.864 -1.296 RESID 67 (R): N 122.563 122.563 125.474 -2.911 RESID 67 (R): HA 5.053 5.053 4.055 0.998 RESID 67 (R): CA 54.809 54.809 59.270 -4.461 RESID 67 (R): CB 33.617 33.617 31.508 2.109 RESID 67 (R): H 6.920 6.920 8.618 -1.698 RESID 68 (V): N 127.173 127.173 112.727 14.446 RESID 68 (V): HA 4.456 4.456 4.589 -0.133 RESID 68 (V): CA 62.063 62.063 60.896 1.167 RESID 68 (V): CB 35.492 35.492 35.212 0.280 RESID 68 (V): H 9.270 9.270 7.474 1.796 RESID 69 (I): N 127.524 127.524 116.788 10.736 RESID 69 (I): HA 5.150 5.150 4.705 0.445 RESID 69 (I): CA 57.698 57.698 58.719 -1.021 RESID 69 (I): CB 40.369 40.369 41.488 -1.119 RESID 69 (I): H 8.759 8.759 8.002 0.757 RESID 70 (P): HA 4.325 4.325 4.981 -0.656 RESID 70 (P): CA 63.240 63.240 60.582 2.658 RESID 70 (P): CB 32.028 32.028 35.386 -3.358 RESID 71 (G): CA 45.166 45.166 44.443 0.723 RESID 72 (F): N 119.119 119.119 124.205 -5.086 RESID 72 (F): HA 5.124 5.124 4.133 0.991 RESID 72 (F): CA 56.747 56.747 58.468 -1.721 RESID 72 (F): H 8.122 8.122 9.215 -1.093 RESID 73 (M): N 111.346 111.346 118.253 -6.907 RESID 73 (M): HA 5.215 5.215 4.959 0.256 RESID 73 (M): CA 54.949 54.949 55.347 -0.398 RESID 73 (M): CB 34.572 34.572 35.351 -0.779 RESID 73 (M): H 8.034 8.034 7.499 0.535 RESID 74 (C): N 115.076 115.076 111.987 3.089 RESID 74 (C): HA 4.834 4.834 5.032 -0.198 RESID 74 (C): CA 57.075 57.075 58.966 -1.891 RESID 74 (C): CB 30.417 30.417 30.920 -0.503 RESID 74 (C): H 8.451 8.451 7.792 0.659 RESID 75 (Q): N 125.950 125.950 120.036 5.914 RESID 75 (Q): HA 5.154 5.154 4.788 0.366 RESID 75 (Q): CA 54.166 54.166 55.156 -0.990 RESID 75 (Q): CB 30.580 30.580 31.794 -1.214 RESID 75 (Q): H 9.347 9.347 8.577 0.770 RESID 76 (G): N 109.779 109.779 111.591 -1.812 RESID 76 (G): CA 44.815 44.815 43.769 1.046 RESID 76 (G): H 7.139 7.139 8.210 -1.071 RESID 77 (G): N 105.815 105.815 106.441 -0.626 RESID 77 (G): CA 46.916 46.916 44.354 2.562 RESID 77 (G): H 9.445 9.445 7.716 1.729 RESID 78 (D): N 123.976 123.976 117.831 6.145 RESID 78 (D): HA 4.418 4.418 4.548 -0.130 RESID 78 (D): CA 51.877 51.877 54.322 -2.445 RESID 78 (D): H 10.073 10.073 8.200 1.873 RESID 79 (F): N 116.515 116.515 119.399 -2.884 RESID 79 (F): HA 4.982 4.982 4.151 0.831 RESID 79 (F): CA 56.110 56.110 60.275 -4.165 RESID 79 (F): CB 39.314 39.314 39.120 0.194 RESID 79 (F): H 6.746 6.746 8.520 -1.774 RESID 80 (T): N 110.199 110.199 112.464 -2.265 RESID 80 (T): HA 4.682 4.682 4.005 0.677 RESID 80 (T): CA 62.309 62.309 65.122 -2.813 RESID 80 (T): CB 68.403 68.403 69.090 -0.687 RESID 80 (T): H 7.609 7.609 7.877 -0.268 RESID 81 (A): N 126.287 126.287 117.815 8.472 RESID 81 (A): HA 4.510 4.510 3.972 0.538 RESID 81 (A): CA 52.280 52.280 54.604 -2.324 RESID 81 (A): CB 20.818 20.818 19.693 1.125 RESID 81 (A): H 8.807 8.807 7.966 0.841 RESID 82 (G): N 104.706 104.706 106.766 -2.060 RESID 82 (G): CA 46.484 46.484 45.511 0.973 RESID 82 (G): H 7.315 7.315 7.278 0.037 RESID 83 (N): N 112.987 112.987 117.366 -4.379 RESID 83 (N): HA 4.631 4.631 4.195 0.436 RESID 83 (N): CA 51.894 51.894 53.640 -1.746 RESID 83 (N): H 7.339 7.339 8.478 -1.139 RESID 84 (G): N 110.814 110.814 107.989 2.825 RESID 84 (G): CA 45.120 45.120 44.520 0.600 RESID 84 (G): H 9.683 9.683 8.040 1.643 RESID 85 (T): N 112.311 112.311 114.015 -1.704 RESID 85 (T): HA 4.428 4.428 3.979 0.449 RESID 85 (T): CA 62.541 62.541 62.681 -0.140 RESID 85 (T): H 7.957 7.957 8.233 -0.276 RESID 86 (G): N 113.502 113.502 105.429 8.073 RESID 86 (G): CA 45.267 45.267 45.156 0.112 RESID 86 (G): H 8.749 8.749 8.116 0.633 RESID 87 (G): N 109.717 109.717 108.580 1.137 RESID 87 (G): CA 43.341 43.341 44.062 -0.721 RESID 87 (G): H 8.495 8.495 7.540 0.955 RESID 88 (E): N 118.617 118.617 118.503 0.114 RESID 88 (E): HA 4.471 4.471 4.051 0.420 RESID 88 (E): CA 56.495 56.495 55.983 0.512 RESID 88 (E): H 6.963 6.963 8.419 -1.456 RESID 89 (S): N 116.042 116.042 114.969 1.073 RESID 89 (S): HA 5.055 5.055 4.353 0.702 RESID 89 (S): CA 57.181 57.181 58.583 -1.402 RESID 89 (S): CB 68.648 68.648 63.852 4.795 RESID 89 (S): H 8.136 8.136 8.284 -0.148 RESID 90 (I): N 112.122 112.122 120.850 -8.728 RESID 90 (I): HA 3.947 3.947 4.475 -0.528 RESID 90 (I): CA 63.782 63.782 60.520 3.262 RESID 90 (I): CB 37.210 37.210 39.548 -2.338 RESID 90 (I): H 8.592 8.592 8.429 0.163 RESID 91 (Y): N 120.066 120.066 120.521 -0.455 RESID 91 (Y): HA 4.663 4.663 4.138 0.525 RESID 91 (Y): CA 56.435 56.435 59.811 -3.376 RESID 91 (Y): CB 38.638 38.638 38.268 0.370 RESID 91 (Y): H 7.864 7.864 8.522 -0.658 RESID 92 (G): N 107.306 107.306 107.823 -0.517 RESID 92 (G): CA 44.446 44.446 45.971 -1.525 RESID 92 (G): H 7.268 7.268 7.691 -0.423 RESID 93 (A): N 124.504 124.504 120.862 3.642 RESID 93 (A): HA 4.243 4.243 4.045 0.198 RESID 93 (A): CA 54.687 54.687 51.700 2.987 RESID 93 (A): H 8.544 8.544 7.792 0.752 RESID 94 (K): N 113.707 113.707 119.235 -5.528 RESID 94 (K): HA 5.350 5.350 4.661 0.689 RESID 94 (K): CA 54.787 54.787 55.781 -0.994 RESID 94 (K): CB 35.549 35.549 34.541 1.008 RESID 94 (K): H 7.951 7.951 7.869 0.082 RESID 95 (F): N 116.805 116.805 119.663 -2.858 RESID 95 (F): HA 5.069 5.069 4.730 0.339 RESID 95 (F): CA 55.568 55.568 57.474 -1.906 RESID 95 (F): CB 42.117 42.117 39.594 2.523 RESID 95 (F): H 9.117 9.117 8.350 0.767 RESID 96 (A): N 122.182 122.182 121.519 0.663 RESID 96 (A): HA 3.810 3.810 4.526 -0.716 RESID 96 (A): CA 52.337 52.337 49.178 3.159 RESID 96 (A): CB 19.438 19.438 20.326 -0.888 RESID 96 (A): H 8.426 8.426 7.691 0.735 RESID 97 (D): N 119.569 119.569 121.026 -1.457 RESID 97 (D): HA 4.243 4.243 4.495 -0.252 RESID 97 (D): CA 54.666 54.666 54.195 0.471 RESID 97 (D): CB 41.020 41.020 40.990 0.030 RESID 97 (D): H 8.863 8.863 8.606 0.257 RESID 98 (E): N 131.204 131.204 122.048 9.156 RESID 98 (E): HA 3.821 3.821 4.367 -0.546 RESID 98 (E): CA 60.439 60.439 56.188 4.251 RESID 98 (E): CB 31.955 31.955 30.617 1.338 RESID 98 (E): H 9.329 9.329 8.221 1.108 RESID 99 (N): N 106.625 106.625 120.431 -13.806 RESID 99 (N): HA 4.153 4.153 4.655 -0.502 RESID 99 (N): CA 52.911 52.911 53.281 -0.370 RESID 99 (N): CB 39.458 39.458 39.335 0.123 RESID 99 (N): H 7.025 7.025 8.666 -1.641 RESID 100 (F): N 113.258 113.258 120.214 -6.956 RESID 100 (F): HA 5.970 5.970 4.417 1.553 RESID 100 (F): CA 55.865 55.865 58.621 -2.756 RESID 100 (F): CB 38.809 38.809 39.455 -0.645 RESID 100 (F): H 8.390 8.390 8.332 0.058 RESID 101 (I): N 120.720 120.720 117.295 3.425 RESID 101 (I): HA 3.570 3.570 4.634 -1.064 RESID 101 (I): CA 65.420 65.420 59.887 5.533 RESID 101 (I): CB 38.582 38.582 37.068 1.514 RESID 101 (I): H 8.165 8.165 7.951 0.214 RESID 102 (K): N 116.404 116.404 121.450 -5.046 RESID 102 (K): HA 4.400 4.400 3.837 0.563 RESID 102 (K): CA 54.831 54.831 58.015 -3.184 RESID 102 (K): CB 32.079 32.079 32.440 -0.361 RESID 102 (K): H 8.371 8.371 8.219 0.152 RESID 103 (K): N 119.481 119.481 119.829 -0.348 RESID 103 (K): HA 4.636 4.636 4.338 0.298 RESID 103 (K): CA 54.353 54.353 56.113 -1.760 RESID 103 (K): CB 34.482 34.482 33.018 1.464 RESID 103 (K): H 8.164 8.164 8.008 0.156 RESID 104 (H): N 122.337 122.337 119.011 3.326 RESID 104 (H): HA 4.380 4.380 5.037 -0.657 RESID 104 (H): CA 56.919 56.919 54.706 2.213 RESID 104 (H): CB 25.959 25.959 32.658 -6.699 RESID 104 (H): H 10.659 10.659 8.529 2.130 RESID 105 (T): N 110.537 110.537 114.187 -3.650 RESID 105 (T): HA 4.011 4.011 4.627 -0.616 RESID 105 (T): CA 63.274 63.274 61.355 1.919 RESID 105 (T): CB 69.557 69.557 68.163 1.394 RESID 105 (T): H 7.365 7.365 8.614 -1.249 RESID 106 (G): N 107.453 107.453 110.051 -2.598 RESID 106 (G): CA 45.888 45.888 44.740 1.148 RESID 106 (G): H 7.458 7.458 7.961 -0.503 RESID 107 (P): HA 3.800 3.800 4.725 -0.925 RESID 107 (P): CA 62.597 62.597 61.268 1.329 RESID 108 (G): CA 45.233 45.233 44.422 0.811 RESID 109 (I): N 122.328 122.328 120.542 1.786 RESID 109 (I): HA 3.999 3.999 3.820 0.179 RESID 109 (I): CA 59.490 59.490 61.511 -2.021 RESID 109 (I): H 6.757 6.757 8.658 -1.901 RESID 110 (L): N 128.166 128.166 120.759 7.407 RESID 110 (L): HA 4.962 4.962 4.599 0.363 RESID 110 (L): CA 53.455 53.455 52.256 1.199 RESID 110 (L): CB 42.714 42.714 42.815 -0.100 RESID 110 (L): H 7.724 7.724 7.316 0.408 RESID 111 (S): N 117.962 117.962 121.478 -3.516 RESID 111 (S): HA 5.363 5.363 4.550 0.813 RESID 111 (S): CA 54.986 54.986 56.876 -1.889 RESID 111 (S): CB 65.356 65.356 62.575 2.781 RESID 111 (S): H 8.367 8.367 7.927 0.440 RESID 112 (M): N 123.445 123.445 121.013 2.432 RESID 112 (M): HA 5.275 5.275 5.036 0.239 RESID 112 (M): CA 54.014 54.014 53.794 0.220 RESID 112 (M): CB 31.138 31.138 34.592 -3.454 RESID 112 (M): H 8.653 8.653 7.709 0.944 RESID 113 (A): N 126.755 126.755 127.681 -0.926 RESID 113 (A): HA 4.220 4.220 4.650 -0.430 RESID 113 (A): CA 51.581 51.581 49.530 2.051 RESID 113 (A): CB 19.443 19.443 18.176 1.267 RESID 113 (A): H 8.000 8.000 8.055 -0.055 RESID 114 (N): N 114.010 114.010 122.829 -8.819 RESID 114 (N): HA 4.580 4.580 4.889 -0.309 RESID 114 (N): CA 54.074 54.074 53.735 0.339 RESID 114 (N): CB 40.572 40.572 39.533 1.039 RESID 114 (N): H 8.213 8.213 8.790 -0.577 RESID 115 (A): N 123.530 123.530 122.697 0.833 RESID 115 (A): HA 4.825 4.825 4.429 0.396 RESID 115 (A): CA 50.485 50.485 51.916 -1.431 RESID 115 (A): CB 19.271 19.271 21.101 -1.830 RESID 115 (A): H 8.798 8.798 8.179 0.619 RESID 116 (G): N 109.069 109.069 111.436 -2.367 RESID 116 (G): CA 43.576 43.576 46.754 -3.178 RESID 116 (G): H 8.029 8.029 8.872 -0.843 RESID 117 (P): HA 4.328 4.328 4.559 -0.231 RESID 117 (P): CA 63.971 63.971 61.369 2.602 RESID 118 (N): HA 4.022 4.022 4.808 -0.786 RESID 118 (N): CA 54.392 54.392 52.921 1.471 RESID 118 (N): CB 36.962 36.962 39.261 -2.299 RESID 119 (T): N 110.228 110.228 111.210 -0.982 RESID 119 (T): HA 4.453 4.453 3.890 0.563 RESID 119 (T): CA 60.187 60.187 63.325 -3.138 RESID 119 (T): CB 68.919 68.919 68.152 0.767 RESID 119 (T): H 10.198 10.198 8.535 1.663 RESID 120 (N): N 120.325 120.325 117.261 3.064 RESID 120 (N): HA 4.189 4.189 4.686 -0.497 RESID 120 (N): CA 55.899 55.899 52.179 3.720 RESID 120 (N): CB 39.417 39.417 41.057 -1.640 RESID 120 (N): H 7.286 7.286 7.802 -0.516 RESID 121 (G): N 111.023 111.023 116.117 -5.094 RESID 121 (G): CA 45.676 45.676 44.426 1.250 RESID 121 (G): H 9.108 9.108 8.271 0.837 RESID 122 (S): N 117.480 117.480 117.015 0.465 RESID 122 (S): HA 4.731 4.731 4.664 0.067 RESID 122 (S): CA 57.725 57.725 57.173 0.551 RESID 122 (S): H 8.781 8.781 8.109 0.672 RESID 123 (Q): N 124.321 124.321 122.691 1.630 RESID 123 (Q): HA 5.264 5.264 4.096 1.168 RESID 123 (Q): CA 57.497 57.497 57.957 -0.460 RESID 123 (Q): CB 32.458 32.458 29.357 3.101 RESID 123 (Q): H 8.355 8.355 8.006 0.349 RESID 124 (F): N 117.848 117.848 119.728 -1.880 RESID 124 (F): HA 5.691 5.691 4.524 1.167 RESID 124 (F): CA 55.477 55.477 58.241 -2.764 RESID 124 (F): CB 43.363 43.363 39.904 3.459 RESID 124 (F): H 7.912 7.912 7.919 -0.007 RESID 125 (F): N 116.631 116.631 117.228 -0.597 RESID 125 (F): HA 5.623 5.623 5.667 -0.044 RESID 125 (F): CA 54.168 54.168 55.152 -0.984 RESID 125 (F): CB 42.562 42.562 42.676 -0.114 RESID 125 (F): H 9.834 9.834 7.488 2.346 RESID 126 (I): N 118.431 118.431 115.697 2.734 RESID 126 (I): HA 4.790 4.790 5.120 -0.330 RESID 126 (I): CA 60.449 60.449 58.629 1.820 RESID 126 (I): CB 39.959 39.959 41.598 -1.639 RESID 126 (I): H 8.970 8.970 7.933 1.037 RESID 127 (C): N 125.611 125.611 117.900 7.711 RESID 127 (C): HA 4.680 4.680 4.925 -0.245 RESID 127 (C): CA 60.653 60.653 57.249 3.404 RESID 127 (C): CB 28.853 28.853 31.446 -2.593 RESID 127 (C): H 9.444 9.444 8.621 0.823 RESID 128 (T): N 115.119 115.119 120.628 -5.509 RESID 128 (T): HA 4.321 4.321 5.051 -0.730 RESID 128 (T): CA 60.918 60.918 59.464 1.454 RESID 128 (T): CB 66.905 66.905 69.232 -2.327 RESID 128 (T): H 8.977 8.977 8.765 0.212 RESID 129 (A): N 123.047 123.047 123.451 -0.404 RESID 129 (A): HA 4.370 4.370 4.273 0.097 RESID 129 (A): CA 50.621 50.621 52.016 -1.395 RESID 129 (A): CB 22.683 22.683 18.930 3.753 RESID 129 (A): H 7.635 7.635 8.790 -1.155 RESID 130 (K): N 120.192 120.192 121.037 -0.845 RESID 130 (K): HA 3.790 3.790 4.483 -0.693 RESID 130 (K): CA 58.081 58.081 55.645 2.436 RESID 130 (K): CB 32.873 32.873 34.769 -1.896 RESID 130 (K): H 8.688 8.688 7.662 1.026 RESID 131 (T): N 118.966 118.966 115.123 3.843 RESID 131 (T): HA 3.679 3.679 4.406 -0.727 RESID 131 (T): CA 57.133 57.133 62.292 -5.159 RESID 131 (T): CB 68.850 68.850 69.093 -0.243 RESID 131 (T): H 7.301 7.301 8.366 -1.065 RESID 132 (E): N 124.987 124.987 122.803 2.184 RESID 132 (E): HA 4.117 4.117 3.871 0.246 RESID 132 (E): CA 59.307 59.307 53.934 5.373 RESID 132 (E): CB 29.049 29.049 32.023 -2.974 RESID 132 (E): H 9.183 9.183 8.134 1.049 RESID 133 (W): N 117.798 117.798 120.718 -2.920 RESID 133 (W): HA 3.398 3.398 4.719 -1.321 RESID 133 (W): CA 58.902 58.902 57.672 1.230 RESID 133 (W): CB 27.073 27.073 30.163 -3.090 RESID 133 (W): H 7.267 7.267 7.236 0.031 RESID 134 (L): N 119.789 119.789 117.748 2.041 RESID 134 (L): HA 4.218 4.218 4.313 -0.095 RESID 134 (L): CA 54.794 54.794 54.965 -0.171 RESID 134 (L): CB 39.144 39.144 41.715 -2.571 RESID 134 (L): H 6.994 6.994 7.553 -0.559 RESID 135 (D): N 122.293 122.293 119.496 2.797 RESID 135 (D): HA 5.135 5.135 4.663 0.472 RESID 135 (D): CA 55.914 55.914 53.472 2.442 RESID 135 (D): CB 39.594 39.594 39.537 0.057 RESID 135 (D): H 7.630 7.630 7.285 0.345 RESID 136 (G): N 110.616 110.616 108.914 1.702 RESID 136 (G): CA 45.061 45.061 45.950 -0.889 RESID 136 (G): H 9.316 9.316 7.425 1.891 RESID 137 (K): N 114.952 114.952 121.262 -6.310 RESID 137 (K): HA 4.138 4.138 4.174 -0.036 RESID 137 (K): CA 56.083 56.083 55.996 0.087 RESID 137 (K): H 7.650 7.650 8.295 -0.645 RESID 138 (H): N 119.090 119.090 122.224 -3.134 RESID 138 (H): CA 54.594 54.594 55.431 -0.837 RESID 138 (H): CB 31.953 31.953 30.116 1.837 RESID 138 (H): H 7.610 7.610 8.454 -0.844 RESID 139 (V): N 125.400 125.400 122.661 2.739 RESID 139 (V): HA 3.290 3.290 4.135 -0.845 RESID 139 (V): CA 63.945 63.945 61.725 2.220 RESID 139 (V): CB 31.620 31.620 34.050 -2.430 RESID 139 (V): H 8.520 8.520 8.142 0.379 RESID 140 (V): N 133.172 133.172 125.932 7.240 RESID 140 (V): HA 4.270 4.270 3.984 0.286 RESID 140 (V): CA 63.007 63.007 60.473 2.534 RESID 140 (V): CB 31.519 31.519 34.329 -2.810 RESID 140 (V): H 9.754 9.754 7.687 2.067 RESID 141 (F): N 120.233 120.233 124.344 -4.111 RESID 141 (F): HA 5.381 5.381 4.963 0.418 RESID 141 (F): CA 55.965 55.965 56.778 -0.813 RESID 141 (F): CB 42.386 42.386 40.903 1.483 RESID 141 (F): H 7.995 7.995 8.484 -0.489 RESID 142 (G): N 111.971 111.971 110.099 1.872 RESID 142 (G): CA 46.112 46.112 43.158 2.954 RESID 142 (G): H 7.080 7.080 7.704 -0.624 RESID 143 (Q): N 113.946 113.946 116.983 -3.037 RESID 143 (Q): HA 5.004 5.004 4.634 0.370 RESID 143 (Q): CA 53.756 53.756 56.216 -2.460 RESID 143 (Q): H 8.279 8.279 6.907 1.372 RESID 144 (V): N 124.876 124.876 116.262 8.614 RESID 144 (V): HA 3.939 3.939 4.476 -0.537 RESID 144 (V): CA 64.212 64.212 60.868 3.344 RESID 144 (V): CB 32.481 32.481 35.808 -3.327 RESID 144 (V): H 9.252 9.252 7.979 1.273 RESID 145 (V): N 121.603 121.603 120.761 0.842 RESID 145 (V): HA 4.604 4.604 4.121 0.483 RESID 145 (V): CA 61.560 61.560 62.402 -0.842 RESID 145 (V): CB 33.130 33.130 32.376 0.755 RESID 145 (V): H 9.148 9.148 8.469 0.679 RESID 146 (E): N 120.880 120.880 123.162 -2.282 RESID 146 (E): HA 4.686 4.686 4.622 0.064 RESID 146 (E): CA 56.387 56.387 56.763 -0.376 RESID 146 (E): CB 33.504 33.504 30.986 2.518 RESID 146 (E): H 7.928 7.928 8.499 -0.571 RESID 147 (G): N 109.744 109.744 107.519 2.225 RESID 147 (G): CA 46.371 46.371 44.149 2.222 RESID 147 (G): H 8.838 8.838 7.543 1.295 RESID 148 (M): N 121.862 121.862 119.635 2.227 RESID 148 (M): HA 4.578 4.578 4.196 0.382 RESID 148 (M): CA 56.565 56.565 56.372 0.193 RESID 148 (M): H 8.979 8.979 8.842 0.137 RESID 149 (D): N 117.301 117.301 120.005 -2.704 RESID 149 (D): HA 4.316 4.316 4.308 0.008 RESID 149 (D): CA 57.010 57.010 57.816 -0.806 RESID 149 (D): CB 39.035 39.035 40.442 -1.407 RESID 149 (D): H 9.210 9.210 8.222 0.988 RESID 150 (V): N 125.069 125.069 118.799 6.270 RESID 150 (V): HA 3.684 3.684 3.965 -0.281 RESID 150 (V): CA 65.514 65.514 65.400 0.114 RESID 150 (V): CB 31.120 31.120 31.250 -0.130 RESID 150 (V): H 7.607 7.607 8.351 -0.744 RESID 151 (V): N 119.588 119.588 119.686 -0.098 RESID 151 (V): HA 3.411 3.411 3.916 -0.505 RESID 151 (V): CA 67.164 67.164 64.545 2.619 RESID 151 (V): CB 30.889 30.889 31.864 -0.975 RESID 151 (V): H 7.363 7.363 7.235 0.128 RESID 152 (K): N 117.662 117.662 121.435 -3.773 RESID 152 (K): HA 4.198 4.198 3.761 0.437 RESID 152 (K): CA 58.629 58.629 60.842 -2.213 RESID 152 (K): CB 31.089 31.089 32.564 -1.475 RESID 152 (K): H 8.279 8.279 8.301 -0.022 RESID 153 (A): N 123.315 123.315 120.644 2.671 RESID 153 (A): HA 4.130 4.130 4.066 0.064 RESID 153 (A): CA 55.346 55.346 55.170 0.176 RESID 153 (A): CB 17.569 17.569 18.587 -1.018 RESID 153 (A): H 7.664 7.664 7.460 0.204 RESID 154 (I): N 120.371 120.371 120.738 -0.367 RESID 154 (I): HA 3.521 3.521 3.976 -0.455 RESID 154 (I): CA 65.190 65.190 64.186 1.004 RESID 154 (I): CB 37.982 37.982 37.061 0.921 RESID 154 (I): H 7.989 7.989 7.894 0.095 RESID 155 (E): N 119.367 119.367 117.470 1.897 RESID 155 (E): HA 3.584 3.584 3.849 -0.265 RESID 155 (E): CA 59.625 59.625 60.195 -0.570 RESID 155 (E): CB 30.922 30.922 29.434 1.488 RESID 155 (E): H 8.423 8.423 7.719 0.704 RESID 156 (K): N 114.011 114.011 119.198 -5.187 RESID 156 (K): HA 4.105 4.105 4.122 -0.017 RESID 156 (K): CA 58.383 58.383 58.607 -0.224 RESID 156 (K): CB 32.791 32.791 33.148 -0.357 RESID 156 (K): H 7.310 7.310 7.386 -0.076 RESID 157 (V): N 109.681 109.681 118.241 -8.560 RESID 157 (V): HA 4.841 4.841 3.927 0.914 RESID 157 (V): CA 60.325 60.325 65.114 -4.789 RESID 157 (V): CB 31.720 31.720 31.572 0.148 RESID 157 (V): H 7.770 7.770 8.388 -0.618 RESID 158 (G): N 107.458 107.458 102.879 4.579 RESID 158 (G): CA 44.331 44.331 44.761 -0.430 RESID 158 (G): H 7.670 7.670 7.505 0.165 RESID 159 (S): N 109.688 109.688 115.945 -6.257 RESID 159 (S): HA 4.825 4.825 4.441 0.384 RESID 159 (S): CA 57.999 57.999 58.240 -0.241 RESID 159 (S): H 8.157 8.157 7.783 0.374 RESID 160 (S): N 117.254 117.254 113.838 3.416 RESID 160 (S): HA 4.307 4.307 4.721 -0.414 RESID 160 (S): CA 62.054 62.054 57.649 4.405 RESID 160 (S): CB 62.590 62.590 66.879 -4.290 RESID 160 (S): H 9.236 9.236 7.882 1.354 RESID 161 (S): N 112.921 112.921 117.142 -4.221 RESID 161 (S): HA 4.460 4.460 4.172 0.288 RESID 161 (S): CA 59.109 59.109 60.912 -1.803 RESID 161 (S): CB 64.508 64.508 63.220 1.288 RESID 161 (S): H 7.984 7.984 8.797 -0.813 RESID 162 (G): N 113.398 113.398 107.340 6.058 RESID 162 (G): CA 44.653 44.653 45.740 -1.087 RESID 162 (G): H 8.134 8.134 8.023 0.111 RESID 163 (R): N 119.560 119.560 122.470 -2.910 RESID 163 (R): HA 4.400 4.400 4.221 0.179 RESID 163 (R): CA 56.842 56.842 56.044 0.798 RESID 163 (R): H 7.347 7.347 8.393 -1.046 RESID 164 (T): N 115.715 115.715 114.020 1.695 RESID 164 (T): HA 5.132 5.132 4.808 0.324 RESID 164 (T): CA 59.491 59.491 60.313 -0.822 RESID 164 (T): CB 70.652 70.652 72.165 -1.513 RESID 164 (T): H 8.752 8.752 7.471 1.281 RESID 165 (A): N 125.138 125.138 123.554 1.584 RESID 165 (A): HA 4.240 4.240 4.508 -0.268 RESID 165 (A): CA 53.464 53.464 51.672 1.792 RESID 165 (A): CB 19.776 19.776 19.747 0.029 RESID 165 (A): H 9.426 9.426 8.396 1.030 RESID 166 (K): N 112.607 112.607 122.989 -10.382 RESID 166 (K): HA 4.504 4.504 4.105 0.399 RESID 166 (K): CA 53.398 53.398 58.328 -4.930 RESID 166 (K): CB 38.560 38.560 32.431 6.129 RESID 166 (K): H 7.267 7.267 8.206 -0.939 RESID 167 (K): N 120.513 120.513 118.293 2.220 RESID 167 (K): HA 4.061 4.061 4.432 -0.371 RESID 167 (K): CA 57.855 57.855 54.612 3.243 RESID 167 (K): CB 32.998 32.998 34.369 -1.371 RESID 167 (K): H 8.713 8.713 7.804 0.909 RESID 168 (V): N 132.743 132.743 121.613 11.130 RESID 168 (V): HA 4.884 4.884 3.936 0.948 RESID 168 (V): CA 62.093 62.093 63.015 -0.922 RESID 168 (V): CB 33.166 33.166 32.319 0.847 RESID 168 (V): H 9.300 9.300 8.454 0.846 RESID 169 (V): N 127.043 127.043 119.340 7.703 RESID 169 (V): HA 4.527 4.527 5.141 -0.614 RESID 169 (V): CA 61.389 61.389 59.764 1.625 RESID 169 (V): CB 36.611 36.611 33.322 3.289 RESID 169 (V): H 8.498 8.498 8.498 0.000 RESID 170 (V): N 127.030 127.030 124.403 2.627 RESID 170 (V): HA 4.150 4.150 4.951 -0.801 RESID 170 (V): CA 61.342 61.342 60.194 1.149 RESID 170 (V): CB 29.876 29.876 36.404 -6.527 RESID 170 (V): H 8.654 8.654 7.896 0.758 RESID 171 (E): N 131.339 131.339 123.581 7.758 RESID 171 (E): HA 4.130 4.130 4.757 -0.627 RESID 171 (E): CA 57.890 57.890 56.130 1.760 RESID 171 (E): CB 29.594 29.594 29.376 0.218 RESID 171 (E): H 8.799 8.799 8.315 0.484 RESID 172 (D): N 112.112 112.112 127.462 -15.350 RESID 172 (D): HA 4.869 4.869 4.509 0.360 RESID 172 (D): CA 52.927 52.927 56.170 -3.243 RESID 172 (D): CB 43.913 43.913 41.420 2.493 RESID 172 (D): H 8.134 8.134 8.447 -0.313 RESID 173 (C): N 115.570 115.570 114.446 1.124 RESID 173 (C): HA 4.709 4.709 4.601 0.108 RESID 173 (C): CA 55.263 55.263 58.950 -3.687 RESID 173 (C): CB 31.551 31.551 30.397 1.154 RESID 173 (C): H 8.819 8.819 7.518 1.301 RESID 174 (G): N 103.485 103.485 107.767 -4.282 RESID 174 (G): CA 45.524 45.524 42.772 2.752 RESID 174 (G): H 6.757 6.757 8.521 -1.764 RESID 175 (Q): N 121.005 121.005 120.787 0.218 RESID 175 (Q): HA 5.044 5.044 4.261 0.783 RESID 175 (Q): CA 54.865 54.865 55.780 -0.915 RESID 175 (Q): H 9.149 9.149 7.206 1.943 RESID 176 (L): N 127.098 127.098 120.997 6.101 RESID 176 (L): HA 4.579 4.579 4.600 -0.021 RESID 176 (L): CA 55.403 55.403 53.952 1.451 RESID 176 (L): CB 43.872 43.872 43.438 0.435 RESID 176 (L): H 9.093 9.093 8.239 0.854 RESID 177 (S): N 120.707 120.707 123.218 -2.511 RESID 177 (S): HA 4.270 4.270 4.512 -0.242 RESID 177 (S): CA 60.298 60.298 59.738 0.560 RESID 177 (S): CB 64.203 64.203 64.147 0.056 RESID 177 (S): H 8.238 8.238 8.717 -0.479 N HA C CA CB H RESID 3 (T): 1.758 ----- ----- -0.551 0.016 -0.460 RESID 7 (P): ----- -0.378 ----- 1.874 -0.127 ----- RESID 8 (N): ----- ----- ----- -2.432 -0.849 ----- RESID 9 (P): ----- 0.038 ----- 2.403 0.117 ----- RESID 10 (R): ----- 1.114 ----- -1.201 2.301 ----- RESID 11 (V): -6.928 0.841 ----- -3.323 0.094 0.230 RESID 12 (F): -9.283 1.107 ----- -0.780 0.647 0.633 RESID 13 (F): -7.948 0.045 ----- -2.236 1.923 1.362 RESID 14 (D): 6.316 0.546 ----- 1.988 -3.327 0.733 RESID 15 (M): -3.598 0.826 ----- -3.316 -2.803 0.192 RESID 16 (S): -3.373 0.301 ----- -0.020 1.024 1.671 RESID 17 (V): 0.758 0.153 ----- 0.812 0.663 0.606 RESID 18 (G): 12.774 ----- ----- 5.413 ----- 1.938 RESID 19 (G): -2.775 ----- ----- -2.384 ----- 1.001 RESID 20 (Q): -0.794 ----- ----- -4.015 ----- -1.060 RESID 21 (P): ----- -0.452 ----- 4.359 -0.024 ----- RESID 22 (A): ----- 0.633 ----- -1.231 1.887 ----- RESID 23 (G): -8.374 ----- ----- -2.149 ----- -0.756 RESID 24 (R): 2.946 1.304 ----- -1.231 ----- 0.688 RESID 25 (I): 5.418 -0.057 ----- 0.215 1.062 1.165 RESID 26 (V): 1.952 0.632 ----- -0.075 -1.297 0.768 RESID 27 (M): 1.154 0.091 ----- -0.566 2.480 1.399 RESID 28 (E): -1.681 -0.058 ----- -0.946 -1.342 0.488 RESID 29 (L): 0.080 0.249 ----- -1.330 -0.912 0.011 RESID 30 (F): -0.613 0.485 ----- -3.585 -4.803 1.278 RESID 31 (A): 6.603 -0.566 ----- 3.227 -0.711 0.619 RESID 32 (D): -12.694 -0.394 ----- -0.792 -1.390 -0.333 RESID 33 (T): 1.280 0.178 ----- -0.026 2.634 -0.812 RESID 34 (T): -1.858 0.329 ----- -7.153 0.111 0.571 RESID 35 (P): ----- -0.996 ----- 6.220 -2.044 ----- RESID 36 (R): ----- -0.240 ----- 1.468 -0.807 ----- RESID 37 (T): 11.649 -0.073 ----- 1.786 0.684 1.575 RESID 38 (A): 2.625 0.044 ----- -1.176 0.419 1.030 RESID 39 (E): -3.179 0.346 ----- -1.608 -0.535 -0.119 RESID 40 (N): -2.479 -0.417 ----- 0.456 1.568 -0.702 RESID 41 (F): -2.270 -0.096 ----- 0.661 1.307 -0.986 RESID 42 (R): -3.670 -0.445 ----- 1.356 -0.427 0.922 RESID 43 (A): -4.225 0.245 ----- -1.065 -0.547 0.028 RESID 44 (L): 1.103 -0.267 ----- -1.036 -0.051 -0.681 RESID 45 (C): 2.275 -0.268 ----- 2.120 0.789 0.449 RESID 46 (T): -3.721 0.227 ----- -2.261 0.744 0.219 RESID 47 (G): 3.431 ----- ----- -2.757 ----- -0.509 RESID 48 (E): -5.635 0.260 ----- 1.103 ----- -0.462 RESID 49 (K): 0.275 0.353 ----- -3.773 -1.440 1.627 RESID 50 (G): 1.715 ----- ----- 0.799 ----- -0.901 RESID 51 (T): 7.761 -0.013 ----- 1.617 ----- 1.267 RESID 52 (G): 1.694 ----- ----- -1.951 ----- 0.098 RESID 53 (R): 2.267 -0.093 ----- 3.055 ----- 2.180 RESID 54 (S): -4.732 0.132 ----- -1.125 1.085 0.479 RESID 55 (G): 2.321 ----- ----- -1.224 ----- -0.272 RESID 56 (K): -2.802 ----- ----- -3.314 ----- 0.171 RESID 57 (P): ----- -0.413 ----- 2.375 -1.036 ----- RESID 58 (L): ----- -0.578 ----- -2.279 -3.259 ----- RESID 59 (H): -2.472 1.048 ----- -4.003 6.765 -1.867 RESID 60 (Y): -0.839 -0.302 ----- 0.176 -2.520 1.064 RESID 61 (K): 3.812 -0.949 ----- 0.969 -0.206 -2.682 RESID 62 (D): 2.826 -0.232 ----- 1.381 -1.469 1.468 RESID 63 (S): -1.320 0.497 ----- -1.620 3.940 -0.309 RESID 64 (S): -0.926 1.010 ----- -0.615 0.277 1.229 RESID 65 (F): 2.763 0.204 ----- -0.663 -3.911 -0.196 RESID 66 (H): -3.330 0.150 ----- 2.045 1.677 -1.296 RESID 67 (R): -2.911 0.998 ----- -4.461 2.109 -1.698 RESID 68 (V): 14.446 -0.133 ----- 1.167 0.280 1.796 RESID 69 (I): 10.736 0.445 ----- -1.021 -1.119 0.757 RESID 70 (P): ----- -0.656 ----- 2.658 -3.358 ----- RESID 71 (G): ----- ----- ----- 0.723 ----- ----- RESID 72 (F): -5.086 0.991 ----- -1.721 ----- -1.093 RESID 73 (M): -6.907 0.256 ----- -0.398 -0.779 0.535 RESID 74 (C): 3.089 -0.198 ----- -1.891 -0.503 0.659 RESID 75 (Q): 5.914 0.366 ----- -0.990 -1.214 0.770 RESID 76 (G): -1.812 ----- ----- 1.046 ----- -1.071 RESID 77 (G): -0.626 ----- ----- 2.562 ----- 1.729 RESID 78 (D): 6.145 -0.130 ----- -2.445 ----- 1.873 RESID 79 (F): -2.884 0.831 ----- -4.165 0.194 -1.774 RESID 80 (T): -2.265 0.677 ----- -2.813 -0.687 -0.268 RESID 81 (A): 8.472 0.538 ----- -2.324 1.125 0.841 RESID 82 (G): -2.060 ----- ----- 0.973 ----- 0.037 RESID 83 (N): -4.379 0.436 ----- -1.746 ----- -1.139 RESID 84 (G): 2.825 ----- ----- 0.600 ----- 1.643 RESID 85 (T): -1.704 0.449 ----- -0.140 ----- -0.276 RESID 86 (G): 8.073 ----- ----- 0.112 ----- 0.633 RESID 87 (G): 1.137 ----- ----- -0.721 ----- 0.955 RESID 88 (E): 0.114 0.420 ----- 0.512 ----- -1.456 RESID 89 (S): 1.073 0.702 ----- -1.402 4.795 -0.148 RESID 90 (I): -8.728 -0.528 ----- 3.262 -2.338 0.163 RESID 91 (Y): -0.455 0.525 ----- -3.376 0.370 -0.658 RESID 92 (G): -0.517 ----- ----- -1.525 ----- -0.423 RESID 93 (A): 3.642 0.198 ----- 2.987 ----- 0.752 RESID 94 (K): -5.528 0.689 ----- -0.994 1.008 0.082 RESID 95 (F): -2.858 0.339 ----- -1.906 2.523 0.767 RESID 96 (A): 0.663 -0.716 ----- 3.159 -0.888 0.735 RESID 97 (D): -1.457 -0.252 ----- 0.471 0.030 0.257 RESID 98 (E): 9.156 -0.546 ----- 4.251 1.338 1.108 RESID 99 (N): -13.806 -0.502 ----- -0.370 0.123 -1.641 RESID 100 (F): -6.956 1.553 ----- -2.756 -0.645 0.058 RESID 101 (I): 3.425 -1.064 ----- 5.533 1.514 0.214 RESID 102 (K): -5.046 0.563 ----- -3.184 -0.361 0.152 RESID 103 (K): -0.348 0.298 ----- -1.760 1.464 0.156 RESID 104 (H): 3.326 -0.657 ----- 2.213 -6.699 2.130 RESID 105 (T): -3.650 -0.616 ----- 1.919 1.394 -1.249 RESID 106 (G): -2.598 ----- ----- 1.148 ----- -0.503 RESID 107 (P): ----- -0.925 ----- 1.329 ----- ----- RESID 108 (G): ----- ----- ----- 0.811 ----- ----- RESID 109 (I): 1.786 0.179 ----- -2.021 ----- -1.901 RESID 110 (L): 7.407 0.363 ----- 1.199 -0.100 0.408 RESID 111 (S): -3.516 0.813 ----- -1.889 2.781 0.440 RESID 112 (M): 2.432 0.239 ----- 0.220 -3.454 0.944 RESID 113 (A): -0.926 -0.430 ----- 2.051 1.267 -0.055 RESID 114 (N): -8.819 -0.309 ----- 0.339 1.039 -0.577 RESID 115 (A): 0.833 0.396 ----- -1.431 -1.830 0.619 RESID 116 (G): -2.367 ----- ----- -3.178 ----- -0.843 RESID 117 (P): ----- -0.231 ----- 2.602 ----- ----- RESID 118 (N): ----- -0.786 ----- 1.471 -2.299 ----- RESID 119 (T): -0.982 0.563 ----- -3.138 0.767 1.663 RESID 120 (N): 3.064 -0.497 ----- 3.720 -1.640 -0.516 RESID 121 (G): -5.094 ----- ----- 1.250 ----- 0.837 RESID 122 (S): 0.465 0.067 ----- 0.551 ----- 0.672 RESID 123 (Q): 1.630 1.168 ----- -0.460 3.101 0.349 RESID 124 (F): -1.880 1.167 ----- -2.764 3.459 -0.007 RESID 125 (F): -0.597 -0.044 ----- -0.984 -0.114 2.346 RESID 126 (I): 2.734 -0.330 ----- 1.820 -1.639 1.037 RESID 127 (C): 7.711 -0.245 ----- 3.404 -2.593 0.823 RESID 128 (T): -5.509 -0.730 ----- 1.454 -2.327 0.212 RESID 129 (A): -0.404 0.097 ----- -1.395 3.753 -1.155 RESID 130 (K): -0.845 -0.693 ----- 2.436 -1.896 1.026 RESID 131 (T): 3.843 -0.727 ----- -5.159 -0.243 -1.065 RESID 132 (E): 2.184 0.246 ----- 5.373 -2.974 1.049 RESID 133 (W): -2.920 -1.321 ----- 1.230 -3.090 0.031 RESID 134 (L): 2.041 -0.095 ----- -0.171 -2.571 -0.559 RESID 135 (D): 2.797 0.472 ----- 2.442 0.057 0.345 RESID 136 (G): 1.702 ----- ----- -0.889 ----- 1.891 RESID 137 (K): -6.310 -0.036 ----- 0.087 ----- -0.645 RESID 138 (H): -3.134 ----- ----- -0.837 1.837 -0.844 RESID 139 (V): 2.739 -0.845 ----- 2.220 -2.430 0.379 RESID 140 (V): 7.240 0.286 ----- 2.534 -2.810 2.067 RESID 141 (F): -4.111 0.418 ----- -0.813 1.483 -0.489 RESID 142 (G): 1.872 ----- ----- 2.954 ----- -0.624 RESID 143 (Q): -3.037 0.370 ----- -2.460 ----- 1.372 RESID 144 (V): 8.614 -0.537 ----- 3.344 -3.327 1.273 RESID 145 (V): 0.842 0.483 ----- -0.842 0.755 0.679 RESID 146 (E): -2.282 0.064 ----- -0.376 2.518 -0.571 RESID 147 (G): 2.225 ----- ----- 2.222 ----- 1.295 RESID 148 (M): 2.227 0.382 ----- 0.193 ----- 0.137 RESID 149 (D): -2.704 0.008 ----- -0.806 -1.407 0.988 RESID 150 (V): 6.270 -0.281 ----- 0.114 -0.130 -0.744 RESID 151 (V): -0.098 -0.505 ----- 2.619 -0.975 0.128 RESID 152 (K): -3.773 0.437 ----- -2.213 -1.475 -0.022 RESID 153 (A): 2.671 0.064 ----- 0.176 -1.018 0.204 RESID 154 (I): -0.367 -0.455 ----- 1.004 0.921 0.095 RESID 155 (E): 1.897 -0.265 ----- -0.570 1.488 0.704 RESID 156 (K): -5.187 -0.017 ----- -0.224 -0.357 -0.076 RESID 157 (V): -8.560 0.914 ----- -4.789 0.148 -0.618 RESID 158 (G): 4.579 ----- ----- -0.430 ----- 0.165 RESID 159 (S): -6.257 0.384 ----- -0.241 ----- 0.374 RESID 160 (S): 3.416 -0.414 ----- 4.405 -4.290 1.354 RESID 161 (S): -4.221 0.288 ----- -1.803 1.288 -0.813 RESID 162 (G): 6.058 ----- ----- -1.087 ----- 0.111 RESID 163 (R): -2.910 0.179 ----- 0.798 ----- -1.046 RESID 164 (T): 1.695 0.324 ----- -0.822 -1.513 1.281 RESID 165 (A): 1.584 -0.268 ----- 1.792 0.029 1.030 RESID 166 (K): -10.382 0.399 ----- -4.930 6.129 -0.939 RESID 167 (K): 2.220 -0.371 ----- 3.243 -1.371 0.909 RESID 168 (V): 11.130 0.948 ----- -0.922 0.847 0.846 RESID 169 (V): 7.703 -0.614 ----- 1.625 3.289 0.000 RESID 170 (V): 2.627 -0.801 ----- 1.149 -6.527 0.758 RESID 171 (E): 7.758 -0.627 ----- 1.760 0.218 0.484 RESID 172 (D): -15.350 0.360 ----- -3.243 2.493 -0.313 RESID 173 (C): 1.124 0.108 ----- -3.687 1.154 1.301 RESID 174 (G): -4.282 ----- ----- 2.752 ----- -1.764 RESID 175 (Q): 0.218 0.783 ----- -0.915 ----- 1.943 RESID 176 (L): 6.101 -0.021 ----- 1.451 0.435 0.854 RESID 177 (S): -2.511 -0.242 ----- 0.560 0.056 -0.479 DATA CS_STAT_INFO N RMS: 5.003 ppm Count: 157 Average Difference: -0.003 +/- 5.019 ppm DATA CS_STAT_INFO HA RMS: 0.601 ppm Count: 191 Average Difference: -0.032 +/- 0.602 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: 2.309 ppm Count: 173 Average Difference: 0.081 +/- 2.314 ppm DATA CS_STAT_INFO CB RMS: 2.161 ppm Count: 126 Average Difference: 0.116 +/- 2.166 ppm DATA CS_STAT_INFO HN RMS: 0.999 ppm Count: 157 Average Difference: -0.251 +/- 0.970 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (F): N 122.249 122.249 121.604 0.645 RESID 2 (F): HA 4.730 4.730 4.339 0.391 RESID 2 (F): CA 57.735 57.735 59.287 -1.552 RESID 2 (F): CB 39.793 39.793 38.462 1.331 RESID 2 (F): H 8.379 8.379 8.357 0.022 RESID 3 (T): N 117.496 117.496 115.595 1.901 RESID 3 (T): CA 61.631 61.631 61.534 0.097 RESID 3 (T): CB 69.982 69.982 68.363 1.619 RESID 3 (T): H 8.086 8.086 7.927 0.159 RESID 7 (P): HA 4.425 4.425 4.898 -0.473 RESID 7 (P): CA 62.500 62.500 61.595 0.905 RESID 7 (P): CB 32.050 32.050 31.701 0.349 RESID 8 (N): CA 51.400 51.400 53.830 -2.430 RESID 8 (N): CB 38.100 38.100 38.988 -0.888 RESID 9 (P): HA 4.750 4.750 4.752 -0.002 RESID 9 (P): CA 63.016 63.016 60.853 2.163 RESID 9 (P): CB 33.320 33.320 34.211 -0.891 RESID 10 (R): HA 5.639 5.639 4.325 1.314 RESID 10 (R): CA 54.672 54.672 56.053 -1.381 RESID 10 (R): CB 33.705 33.705 31.161 2.544 RESID 11 (V): N 115.123 115.123 119.054 -3.931 RESID 11 (V): HA 5.320 5.320 4.448 0.872 RESID 11 (V): CA 58.338 58.338 61.381 -3.043 RESID 11 (V): CB 35.714 35.714 35.046 0.668 RESID 11 (V): H 9.151 9.151 8.144 1.007 RESID 12 (F): N 116.080 116.080 122.955 -6.875 RESID 12 (F): HA 6.130 6.130 4.880 1.250 RESID 12 (F): CA 55.550 55.550 56.309 -0.758 RESID 12 (F): CB 44.022 44.022 43.154 0.868 RESID 12 (F): H 8.662 8.662 7.972 0.690 RESID 13 (F): N 116.177 116.177 123.886 -7.709 RESID 13 (F): HA 5.342 5.342 5.310 0.032 RESID 13 (F): CA 53.220 53.220 55.258 -2.038 RESID 13 (F): CB 43.845 43.845 41.905 1.940 RESID 13 (F): H 8.961 8.961 7.477 1.484 RESID 14 (D): N 124.431 124.431 118.704 5.727 RESID 14 (D): HA 5.481 5.481 4.842 0.639 RESID 14 (D): CA 54.813 54.813 52.642 2.171 RESID 14 (D): CB 41.831 41.831 44.187 -2.356 RESID 14 (D): H 9.212 9.212 8.470 0.742 RESID 15 (M): N 118.594 118.594 122.815 -4.221 RESID 15 (M): HA 5.726 5.726 4.869 0.857 RESID 15 (M): CA 52.013 52.013 54.794 -2.781 RESID 15 (M): CB 31.692 31.692 33.801 -2.109 RESID 15 (M): H 8.683 8.683 8.371 0.312 RESID 16 (S): N 118.039 118.039 121.192 -3.153 RESID 16 (S): HA 5.123 5.123 4.841 0.282 RESID 16 (S): CA 56.684 56.684 57.896 -1.212 RESID 16 (S): CB 65.897 65.897 66.126 -0.229 RESID 16 (S): H 9.728 9.728 7.958 1.770 RESID 17 (V): N 120.337 120.337 119.056 1.281 RESID 17 (V): HA 4.718 4.718 4.624 0.094 RESID 17 (V): CA 61.450 61.450 61.184 0.266 RESID 17 (V): CB 34.587 34.587 34.757 -0.169 RESID 17 (V): H 8.633 8.633 8.139 0.494 RESID 18 (G): N 118.094 118.094 103.589 14.505 RESID 18 (G): CA 47.383 47.383 41.299 6.084 RESID 18 (G): H 9.764 9.764 7.909 1.855 RESID 19 (G): N 105.454 105.454 110.147 -4.693 RESID 19 (G): CA 44.888 44.888 46.503 -1.615 RESID 19 (G): H 9.266 9.266 8.271 0.995 RESID 20 (Q): N 118.974 118.974 124.753 -5.779 RESID 20 (Q): CA 52.016 52.016 55.846 -3.830 RESID 20 (Q): H 7.397 7.397 8.026 -0.629 RESID 21 (P): HA 4.271 4.271 4.964 -0.693 RESID 21 (P): CA 64.150 64.150 59.494 4.656 RESID 21 (P): CB 32.087 32.087 32.370 -0.283 RESID 22 (A): HA 4.678 4.678 4.234 0.444 RESID 22 (A): CA 51.291 51.291 52.570 -1.279 RESID 22 (A): CB 21.050 21.050 19.444 1.606 RESID 23 (G): N 105.987 105.987 112.889 -6.902 RESID 23 (G): CA 44.068 44.068 45.778 -1.710 RESID 23 (G): H 7.679 7.679 8.634 -0.955 RESID 24 (R): N 119.803 119.803 118.233 1.570 RESID 24 (R): HA 5.618 5.618 4.384 1.234 RESID 24 (R): CA 54.707 54.707 55.912 -1.205 RESID 24 (R): H 8.166 8.166 7.614 0.552 RESID 25 (I): N 125.907 125.907 120.381 5.526 RESID 25 (I): HA 4.610 4.610 4.613 -0.003 RESID 25 (I): CA 60.707 60.707 60.406 0.301 RESID 25 (I): CB 41.638 41.638 40.611 1.028 RESID 25 (I): H 9.465 9.465 8.277 1.188 RESID 26 (V): N 126.667 126.667 124.732 1.935 RESID 26 (V): HA 4.972 4.972 4.313 0.659 RESID 26 (V): CA 61.542 61.542 61.576 -0.034 RESID 26 (V): CB 33.449 33.449 34.775 -1.325 RESID 26 (V): H 8.912 8.912 8.111 0.801 RESID 27 (M): N 127.395 127.395 126.327 1.068 RESID 27 (M): HA 4.899 4.899 4.794 0.105 RESID 27 (M): CA 54.199 54.199 54.590 -0.391 RESID 27 (M): CB 36.901 36.901 34.747 2.154 RESID 27 (M): H 9.502 9.502 8.086 1.416 RESID 28 (E): N 123.887 123.887 125.566 -1.679 RESID 28 (E): HA 4.917 4.917 4.933 -0.016 RESID 28 (E): CA 54.395 54.395 55.320 -0.925 RESID 28 (E): CB 32.923 32.923 34.171 -1.248 RESID 28 (E): H 8.896 8.896 8.469 0.427 RESID 29 (L): N 122.571 122.571 122.562 0.009 RESID 29 (L): HA 4.752 4.752 4.431 0.321 RESID 29 (L): CA 51.900 51.900 53.471 -1.571 RESID 29 (L): CB 43.834 43.834 44.345 -0.511 RESID 29 (L): H 8.281 8.281 8.544 -0.263 RESID 30 (F): N 124.012 124.012 124.596 -0.584 RESID 30 (F): HA 5.112 5.112 4.593 0.519 RESID 30 (F): CA 52.997 52.997 56.617 -3.620 RESID 30 (F): CB 35.052 35.052 40.074 -5.022 RESID 30 (F): H 9.124 9.124 7.824 1.300 RESID 31 (A): N 131.163 131.163 124.715 6.448 RESID 31 (A): HA 3.890 3.890 4.367 -0.477 RESID 31 (A): CA 54.679 54.679 51.407 3.272 RESID 31 (A): CB 18.692 18.692 19.874 -1.182 RESID 31 (A): H 8.549 8.549 7.804 0.745 RESID 32 (D): N 113.866 113.866 124.365 -10.499 RESID 32 (D): HA 4.270 4.270 4.678 -0.408 RESID 32 (D): CA 55.214 55.214 55.110 0.104 RESID 32 (D): CB 39.528 39.528 41.047 -1.520 RESID 32 (D): H 8.624 8.624 8.997 -0.373 RESID 33 (T): N 114.350 114.350 114.941 -0.591 RESID 33 (T): HA 4.410 4.410 4.400 0.010 RESID 33 (T): CA 64.778 64.778 63.257 1.521 RESID 33 (T): CB 70.914 70.914 68.359 2.555 RESID 33 (T): H 7.713 7.713 8.181 -0.468 RESID 34 (T): N 111.150 111.150 113.173 -2.023 RESID 34 (T): HA 4.550 4.550 4.180 0.370 RESID 34 (T): CA 57.488 57.488 64.284 -6.796 RESID 34 (T): CB 69.615 69.615 69.413 0.202 RESID 34 (T): H 8.672 8.672 8.135 0.537 RESID 35 (P): HA 4.490 4.490 4.879 -0.389 RESID 35 (P): CA 66.051 66.051 59.316 6.735 RESID 35 (P): CB 31.400 31.400 32.482 -1.082 RESID 36 (R): HA 4.048 4.048 4.416 -0.368 RESID 36 (R): CA 60.075 60.075 57.711 2.364 RESID 36 (R): CB 29.640 29.640 31.018 -1.378 RESID 37 (T): N 123.190 123.190 111.646 11.544 RESID 37 (T): HA 4.051 4.051 3.908 0.143 RESID 37 (T): CA 67.405 67.405 65.142 2.263 RESID 37 (T): CB 68.938 68.938 66.802 2.136 RESID 37 (T): H 10.152 10.152 8.534 1.618 RESID 38 (A): N 125.206 125.206 121.964 3.242 RESID 38 (A): HA 4.140 4.140 3.553 0.587 RESID 38 (A): CA 55.748 55.748 56.100 -0.352 RESID 38 (A): CB 18.579 18.579 18.104 0.475 RESID 38 (A): H 9.031 9.031 7.894 1.137 RESID 39 (E): N 117.656 117.656 120.039 -2.383 RESID 39 (E): HA 4.528 4.528 4.232 0.296 RESID 39 (E): CA 58.126 58.126 59.403 -1.277 RESID 39 (E): CB 28.429 28.429 28.831 -0.401 RESID 39 (E): H 8.031 8.031 7.807 0.224 RESID 40 (N): N 115.188 115.188 117.287 -2.099 RESID 40 (N): HA 4.006 4.006 4.287 -0.281 RESID 40 (N): CA 56.750 56.750 56.137 0.613 RESID 40 (N): CB 40.005 40.005 37.863 2.142 RESID 40 (N): H 7.122 7.122 7.533 -0.411 RESID 41 (F): N 117.401 117.401 119.958 -2.557 RESID 41 (F): HA 4.080 4.080 4.061 0.019 RESID 41 (F): CA 61.836 61.836 60.696 1.141 RESID 41 (F): CB 40.068 40.068 38.342 1.726 RESID 41 (F): H 6.997 6.997 7.351 -0.354 RESID 42 (R): N 118.815 118.815 119.670 -0.855 RESID 42 (R): HA 3.663 3.663 4.188 -0.525 RESID 42 (R): CA 60.544 60.544 59.684 0.860 RESID 42 (R): CB 30.322 30.322 30.337 -0.015 RESID 42 (R): H 8.964 8.964 7.449 1.515 RESID 43 (A): N 118.326 118.326 123.519 -5.193 RESID 43 (A): HA 4.130 4.130 3.845 0.285 RESID 43 (A): CA 54.383 54.383 55.546 -1.163 RESID 43 (A): CB 18.368 18.368 18.989 -0.621 RESID 43 (A): H 8.557 8.557 8.714 -0.157 RESID 44 (L): N 122.443 122.443 119.803 2.640 RESID 44 (L): HA 3.850 3.850 4.091 -0.241 RESID 44 (L): CA 56.788 56.788 57.686 -0.898 RESID 44 (L): CB 41.023 41.023 41.625 -0.602 RESID 44 (L): H 7.919 7.919 8.449 -0.530 RESID 45 (C): N 119.003 119.003 117.399 1.604 RESID 45 (C): HA 3.531 3.531 4.042 -0.511 RESID 45 (C): CA 63.917 63.917 61.962 1.955 RESID 45 (C): CB 27.008 27.008 27.350 -0.342 RESID 45 (C): H 7.877 7.877 7.587 0.290 RESID 46 (T): N 107.776 107.776 110.700 -2.924 RESID 46 (T): HA 4.423 4.423 4.110 0.313 RESID 46 (T): CA 62.810 62.810 66.145 -3.335 RESID 46 (T): CB 69.512 69.512 68.437 1.075 RESID 46 (T): H 7.810 7.810 8.356 -0.546 RESID 47 (G): N 110.328 110.328 107.628 2.700 RESID 47 (G): CA 44.979 44.979 48.413 -3.434 RESID 47 (G): H 8.021 8.021 7.956 0.065 RESID 48 (E): N 116.816 116.816 120.897 -4.081 RESID 48 (E): HA 4.129 4.129 3.997 0.132 RESID 48 (E): CA 58.071 58.071 56.519 1.552 RESID 48 (E): H 7.919 7.919 8.393 -0.474 RESID 49 (K): N 119.454 119.454 118.600 0.854 RESID 49 (K): HA 4.296 4.296 3.922 0.374 RESID 49 (K): CA 54.513 54.513 58.474 -3.961 RESID 49 (K): CB 30.539 30.539 32.346 -1.807 RESID 49 (K): H 9.267 9.267 8.275 0.992 RESID 50 (G): N 106.177 106.177 104.514 1.663 RESID 50 (G): CA 45.984 45.984 45.265 0.719 RESID 50 (G): H 7.395 7.395 8.377 -0.982 RESID 51 (T): N 120.885 120.885 112.349 8.536 RESID 51 (T): HA 4.137 4.137 4.145 -0.008 RESID 51 (T): CA 62.895 62.895 61.240 1.655 RESID 51 (T): H 8.619 8.619 7.245 1.374 RESID 52 (G): N 112.534 112.534 111.301 1.233 RESID 52 (G): CA 44.276 44.276 45.919 -1.643 RESID 52 (G): H 8.441 8.441 8.333 0.108 RESID 53 (R): N 125.747 125.747 124.332 1.415 RESID 53 (R): HA 4.086 4.086 4.226 -0.140 RESID 53 (R): CA 58.689 58.689 55.660 3.029 RESID 53 (R): H 10.615 10.615 8.112 2.503 RESID 54 (S): N 113.827 113.827 118.926 -5.099 RESID 54 (S): HA 4.273 4.273 4.178 0.095 RESID 54 (S): CA 59.476 59.476 60.442 -0.966 RESID 54 (S): CB 64.099 64.099 63.173 0.926 RESID 54 (S): H 9.261 9.261 8.758 0.503 RESID 55 (G): N 108.891 108.891 105.805 3.086 RESID 55 (G): CA 45.106 45.106 45.783 -0.678 RESID 55 (G): H 7.867 7.867 7.888 -0.021 RESID 56 (K): N 119.787 119.787 122.239 -2.452 RESID 56 (K): CA 52.579 52.579 55.962 -3.382 RESID 56 (K): H 7.702 7.702 7.546 0.156 RESID 57 (P): HA 4.170 4.170 4.659 -0.489 RESID 57 (P): CA 63.485 63.485 61.195 2.290 RESID 57 (P): CB 32.245 32.245 32.978 -0.734 RESID 58 (L): HA 3.663 3.663 4.351 -0.688 RESID 58 (L): CA 52.558 52.558 54.889 -2.330 RESID 58 (L): CB 39.107 39.107 42.547 -3.440 RESID 59 (H): N 122.575 122.575 125.497 -2.922 RESID 59 (H): HA 5.292 5.292 4.764 0.528 RESID 59 (H): CA 51.334 51.334 55.394 -4.060 RESID 59 (H): CB 35.571 35.571 29.181 6.390 RESID 59 (H): H 6.567 6.567 8.542 -1.975 RESID 60 (Y): N 120.655 120.655 120.209 0.446 RESID 60 (Y): HA 4.525 4.525 4.831 -0.306 RESID 60 (Y): CA 57.055 57.055 56.862 0.193 RESID 60 (Y): CB 38.500 38.500 41.672 -3.172 RESID 60 (Y): H 8.266 8.266 7.762 0.504 RESID 61 (K): N 125.243 125.243 124.586 0.657 RESID 61 (K): HA 3.215 3.215 3.855 -0.640 RESID 61 (K): CA 58.914 58.914 57.141 1.773 RESID 61 (K): CB 32.175 32.175 33.448 -1.273 RESID 61 (K): H 5.785 5.785 9.028 -3.243 RESID 62 (D): N 122.680 122.680 119.316 3.364 RESID 62 (D): HA 4.164 4.164 4.491 -0.327 RESID 62 (D): CA 57.302 57.302 55.486 1.816 RESID 62 (D): CB 39.495 39.495 41.180 -1.685 RESID 62 (D): H 9.353 9.353 7.910 1.443 RESID 63 (S): N 114.639 114.639 114.787 -0.148 RESID 63 (S): HA 4.709 4.709 4.219 0.490 RESID 63 (S): CA 58.581 58.581 60.135 -1.554 RESID 63 (S): CB 65.438 65.438 61.767 3.671 RESID 63 (S): H 8.066 8.066 8.441 -0.375 RESID 64 (S): N 112.740 112.740 114.082 -1.342 RESID 64 (S): HA 5.841 5.841 4.770 1.071 RESID 64 (S): CA 57.088 57.088 57.467 -0.379 RESID 64 (S): CB 67.033 67.033 65.022 2.011 RESID 64 (S): H 9.180 9.180 8.112 1.068 RESID 65 (F): N 124.057 124.057 124.347 -0.290 RESID 65 (F): HA 5.331 5.331 5.198 0.133 RESID 65 (F): CA 55.961 55.961 56.472 -0.512 RESID 65 (F): CB 36.541 36.541 40.613 -4.072 RESID 65 (F): H 8.393 8.393 8.554 -0.161 RESID 66 (H): N 119.715 119.715 123.337 -3.622 RESID 66 (H): HA 4.673 4.673 4.588 0.085 RESID 66 (H): CA 57.298 57.298 55.804 1.494 RESID 66 (H): CB 31.650 31.650 30.118 1.532 RESID 66 (H): H 7.568 7.568 8.830 -1.262 RESID 67 (R): N 122.563 122.563 125.417 -2.854 RESID 67 (R): HA 5.053 5.053 4.054 0.999 RESID 67 (R): CA 54.809 54.809 59.387 -4.578 RESID 67 (R): CB 33.617 33.617 31.640 1.977 RESID 67 (R): H 6.920 6.920 8.587 -1.667 RESID 68 (V): N 127.173 127.173 112.497 14.676 RESID 68 (V): HA 4.456 4.456 4.625 -0.169 RESID 68 (V): CA 62.063 62.063 61.031 1.032 RESID 68 (V): CB 35.492 35.492 35.264 0.228 RESID 68 (V): H 9.270 9.270 7.495 1.775 RESID 69 (I): N 127.524 127.524 116.934 10.590 RESID 69 (I): HA 5.150 5.150 4.819 0.331 RESID 69 (I): CA 57.698 57.698 58.977 -1.279 RESID 69 (I): CB 40.369 40.369 41.269 -0.900 RESID 69 (I): H 8.759 8.759 8.288 0.471 RESID 70 (P): HA 4.325 4.325 4.996 -0.671 RESID 70 (P): CA 63.240 63.240 60.499 2.741 RESID 70 (P): CB 32.028 32.028 34.897 -2.869 RESID 71 (G): CA 45.166 45.166 45.329 -0.163 RESID 72 (F): N 119.119 119.119 123.685 -4.566 RESID 72 (F): HA 5.124 5.124 3.985 1.139 RESID 72 (F): CA 56.747 56.747 58.705 -1.958 RESID 72 (F): H 8.122 8.122 8.706 -0.584 RESID 73 (M): N 111.346 111.346 123.028 -11.682 RESID 73 (M): HA 5.215 5.215 4.277 0.938 RESID 73 (M): CA 54.949 54.949 58.426 -3.477 RESID 73 (M): CB 34.572 34.572 33.485 1.087 RESID 73 (M): H 8.034 8.034 8.045 -0.011 RESID 74 (C): N 115.076 115.076 109.276 5.800 RESID 74 (C): HA 4.834 4.834 4.901 -0.067 RESID 74 (C): CA 57.075 57.075 58.773 -1.698 RESID 74 (C): CB 30.417 30.417 30.408 0.009 RESID 74 (C): H 8.451 8.451 7.757 0.694 RESID 75 (Q): N 125.950 125.950 120.625 5.325 RESID 75 (Q): HA 5.154 5.154 4.772 0.382 RESID 75 (Q): CA 54.166 54.166 55.154 -0.988 RESID 75 (Q): CB 30.580 30.580 31.590 -1.010 RESID 75 (Q): H 9.347 9.347 8.686 0.661 RESID 76 (G): N 109.779 109.779 115.492 -5.713 RESID 76 (G): CA 44.815 44.815 43.977 0.838 RESID 76 (G): H 7.139 7.139 8.148 -1.009 RESID 77 (G): N 105.815 105.815 108.557 -2.742 RESID 77 (G): CA 46.916 46.916 44.143 2.773 RESID 77 (G): H 9.445 9.445 7.482 1.963 RESID 78 (D): N 123.976 123.976 118.448 5.528 RESID 78 (D): HA 4.418 4.418 4.435 -0.017 RESID 78 (D): CA 51.877 51.877 54.466 -2.589 RESID 78 (D): H 10.073 10.073 8.784 1.289 RESID 79 (F): N 116.515 116.515 120.688 -4.173 RESID 79 (F): HA 4.982 4.982 4.321 0.661 RESID 79 (F): CA 56.110 56.110 59.986 -3.876 RESID 79 (F): CB 39.314 39.314 38.800 0.514 RESID 79 (F): H 6.746 6.746 8.315 -1.569 RESID 80 (T): N 110.199 110.199 111.752 -1.553 RESID 80 (T): HA 4.682 4.682 3.912 0.770 RESID 80 (T): CA 62.309 62.309 64.687 -2.378 RESID 80 (T): CB 68.403 68.403 68.835 -0.432 RESID 80 (T): H 7.609 7.609 8.112 -0.503 RESID 81 (A): N 126.287 126.287 118.088 8.199 RESID 81 (A): HA 4.510 4.510 4.052 0.458 RESID 81 (A): CA 52.280 52.280 53.856 -1.576 RESID 81 (A): CB 20.818 20.818 20.040 0.778 RESID 81 (A): H 8.807 8.807 7.880 0.927 RESID 82 (G): N 104.706 104.706 107.543 -2.837 RESID 82 (G): CA 46.484 46.484 45.243 1.241 RESID 82 (G): H 7.315 7.315 7.220 0.095 RESID 83 (N): N 112.987 112.987 118.156 -5.169 RESID 83 (N): HA 4.631 4.631 4.362 0.269 RESID 83 (N): CA 51.894 51.894 53.575 -1.681 RESID 83 (N): H 7.339 7.339 8.562 -1.223 RESID 84 (G): N 110.814 110.814 108.495 2.319 RESID 84 (G): CA 45.120 45.120 45.057 0.063 RESID 84 (G): H 9.683 9.683 7.976 1.707 RESID 85 (T): N 112.311 112.311 114.118 -1.807 RESID 85 (T): HA 4.428 4.428 3.976 0.452 RESID 85 (T): CA 62.541 62.541 62.450 0.091 RESID 85 (T): H 7.957 7.957 8.241 -0.284 RESID 86 (G): N 113.502 113.502 107.071 6.431 RESID 86 (G): CA 45.267 45.267 45.769 -0.502 RESID 86 (G): H 8.749 8.749 7.999 0.750 RESID 87 (G): N 109.717 109.717 109.081 0.636 RESID 87 (G): CA 43.341 43.341 43.944 -0.603 RESID 87 (G): H 8.495 8.495 7.667 0.828 RESID 88 (E): N 118.617 118.617 119.456 -0.839 RESID 88 (E): HA 4.471 4.471 4.087 0.384 RESID 88 (E): CA 56.495 56.495 56.010 0.485 RESID 88 (E): H 6.963 6.963 8.456 -1.493 RESID 89 (S): N 116.042 116.042 114.325 1.717 RESID 89 (S): HA 5.055 5.055 4.637 0.418 RESID 89 (S): CA 57.181 57.181 57.190 -0.009 RESID 89 (S): CB 68.648 68.648 64.388 4.260 RESID 89 (S): H 8.136 8.136 8.244 -0.108 RESID 90 (I): N 112.122 112.122 122.424 -10.302 RESID 90 (I): HA 3.947 3.947 4.462 -0.515 RESID 90 (I): CA 63.782 63.782 60.158 3.624 RESID 90 (I): CB 37.210 37.210 40.146 -2.936 RESID 90 (I): H 8.592 8.592 8.346 0.246 RESID 91 (Y): N 120.066 120.066 119.865 0.201 RESID 91 (Y): HA 4.663 4.663 4.254 0.409 RESID 91 (Y): CA 56.435 56.435 60.733 -4.298 RESID 91 (Y): CB 38.638 38.638 38.690 -0.052 RESID 91 (Y): H 7.864 7.864 8.741 -0.877 RESID 92 (G): N 107.306 107.306 108.455 -1.149 RESID 92 (G): CA 44.446 44.446 45.288 -0.842 RESID 92 (G): H 7.268 7.268 8.000 -0.732 RESID 93 (A): N 124.504 124.504 120.304 4.200 RESID 93 (A): HA 4.243 4.243 4.020 0.223 RESID 93 (A): CA 54.687 54.687 52.699 1.988 RESID 93 (A): H 8.544 8.544 8.401 0.143 RESID 94 (K): N 113.707 113.707 118.629 -4.922 RESID 94 (K): HA 5.350 5.350 4.516 0.834 RESID 94 (K): CA 54.787 54.787 55.401 -0.614 RESID 94 (K): CB 35.549 35.549 34.279 1.270 RESID 94 (K): H 7.951 7.951 7.677 0.274 RESID 95 (F): N 116.805 116.805 119.241 -2.436 RESID 95 (F): HA 5.069 5.069 4.433 0.636 RESID 95 (F): CA 55.568 55.568 57.241 -1.673 RESID 95 (F): CB 42.117 42.117 39.492 2.625 RESID 95 (F): H 9.117 9.117 8.154 0.963 RESID 96 (A): N 122.182 122.182 122.682 -0.500 RESID 96 (A): HA 3.810 3.810 4.363 -0.553 RESID 96 (A): CA 52.337 52.337 50.903 1.434 RESID 96 (A): CB 19.438 19.438 20.878 -1.440 RESID 96 (A): H 8.426 8.426 8.266 0.160 RESID 97 (D): N 119.569 119.569 123.863 -4.294 RESID 97 (D): HA 4.243 4.243 4.622 -0.379 RESID 97 (D): CA 54.666 54.666 53.831 0.835 RESID 97 (D): CB 41.020 41.020 41.444 -0.423 RESID 97 (D): H 8.863 8.863 8.765 0.098 RESID 98 (E): N 131.204 131.204 122.633 8.571 RESID 98 (E): HA 3.821 3.821 4.311 -0.490 RESID 98 (E): CA 60.439 60.439 55.602 4.837 RESID 98 (E): CB 31.955 31.955 30.449 1.506 RESID 98 (E): H 9.329 9.329 8.256 1.073 RESID 99 (N): N 106.625 106.625 121.210 -14.585 RESID 99 (N): HA 4.153 4.153 4.391 -0.238 RESID 99 (N): CA 52.911 52.911 54.977 -2.066 RESID 99 (N): CB 39.458 39.458 38.962 0.496 RESID 99 (N): H 7.025 7.025 8.914 -1.889 RESID 100 (F): N 113.258 113.258 114.208 -0.950 RESID 100 (F): HA 5.970 5.970 4.420 1.550 RESID 100 (F): CA 55.865 55.865 57.305 -1.440 RESID 100 (F): CB 38.809 38.809 40.441 -1.632 RESID 100 (F): H 8.390 8.390 7.656 0.734 RESID 101 (I): N 120.720 120.720 119.205 1.515 RESID 101 (I): HA 3.570 3.570 4.421 -0.851 RESID 101 (I): CA 65.420 65.420 60.758 4.662 RESID 101 (I): CB 38.582 38.582 38.381 0.201 RESID 101 (I): H 8.165 8.165 8.590 -0.425 RESID 102 (K): N 116.404 116.404 119.502 -3.098 RESID 102 (K): HA 4.400 4.400 4.055 0.345 RESID 102 (K): CA 54.831 54.831 57.719 -2.889 RESID 102 (K): CB 32.079 32.079 32.201 -0.122 RESID 102 (K): H 8.371 8.371 7.765 0.606 RESID 103 (K): N 119.481 119.481 120.130 -0.649 RESID 103 (K): HA 4.636 4.636 4.184 0.452 RESID 103 (K): CA 54.353 54.353 56.035 -1.682 RESID 103 (K): CB 34.482 34.482 32.171 2.311 RESID 103 (K): H 8.164 8.164 8.233 -0.069 RESID 104 (H): N 122.337 122.337 119.513 2.824 RESID 104 (H): HA 4.380 4.380 4.732 -0.352 RESID 104 (H): CA 56.919 56.919 53.685 3.234 RESID 104 (H): CB 25.959 25.959 31.965 -6.006 RESID 104 (H): H 10.659 10.659 8.338 2.321 RESID 105 (T): N 110.537 110.537 115.018 -4.481 RESID 105 (T): HA 4.011 4.011 4.444 -0.433 RESID 105 (T): CA 63.274 63.274 63.026 0.248 RESID 105 (T): CB 69.557 69.557 67.347 2.210 RESID 105 (T): H 7.365 7.365 8.599 -1.234 RESID 106 (G): N 107.453 107.453 108.604 -1.151 RESID 106 (G): CA 45.888 45.888 46.148 -0.260 RESID 106 (G): H 7.458 7.458 7.940 -0.482 RESID 107 (P): HA 3.800 3.800 4.691 -0.891 RESID 107 (P): CA 62.597 62.597 62.046 0.551 RESID 108 (G): CA 45.233 45.233 44.343 0.890 RESID 109 (I): N 122.328 122.328 121.530 0.798 RESID 109 (I): HA 3.999 3.999 3.786 0.213 RESID 109 (I): CA 59.490 59.490 61.605 -2.115 RESID 109 (I): H 6.757 6.757 8.639 -1.882 RESID 110 (L): N 128.166 128.166 120.708 7.458 RESID 110 (L): HA 4.962 4.962 4.576 0.386 RESID 110 (L): CA 53.455 53.455 52.346 1.109 RESID 110 (L): CB 42.714 42.714 43.024 -0.310 RESID 110 (L): H 7.724 7.724 7.576 0.148 RESID 111 (S): N 117.962 117.962 121.270 -3.308 RESID 111 (S): HA 5.363 5.363 4.527 0.836 RESID 111 (S): CA 54.986 54.986 56.986 -2.000 RESID 111 (S): CB 65.356 65.356 62.162 3.194 RESID 111 (S): H 8.367 8.367 7.919 0.448 RESID 112 (M): N 123.445 123.445 122.036 1.409 RESID 112 (M): HA 5.275 5.275 5.203 0.072 RESID 112 (M): CA 54.014 54.014 54.126 -0.112 RESID 112 (M): CB 31.138 31.138 34.993 -3.855 RESID 112 (M): H 8.653 8.653 7.758 0.895 RESID 113 (A): N 126.755 126.755 128.608 -1.853 RESID 113 (A): HA 4.220 4.220 4.874 -0.654 RESID 113 (A): CA 51.581 51.581 52.221 -0.640 RESID 113 (A): CB 19.443 19.443 20.834 -1.391 RESID 113 (A): H 8.000 8.000 8.105 -0.105 RESID 114 (N): N 114.010 114.010 121.709 -7.699 RESID 114 (N): HA 4.580 4.580 5.038 -0.458 RESID 114 (N): CA 54.074 54.074 53.755 0.319 RESID 114 (N): CB 40.572 40.572 39.507 1.065 RESID 114 (N): H 8.213 8.213 9.022 -0.809 RESID 115 (A): N 123.530 123.530 123.522 0.008 RESID 115 (A): HA 4.825 4.825 4.735 0.090 RESID 115 (A): CA 50.485 50.485 51.724 -1.240 RESID 115 (A): CB 19.271 19.271 21.435 -2.164 RESID 115 (A): H 8.798 8.798 8.681 0.117 RESID 116 (G): N 109.069 109.069 111.548 -2.479 RESID 116 (G): CA 43.576 43.576 46.674 -3.098 RESID 116 (G): H 8.029 8.029 8.917 -0.888 RESID 117 (P): HA 4.328 4.328 4.799 -0.471 RESID 117 (P): CA 63.971 63.971 61.274 2.697 RESID 118 (N): HA 4.022 4.022 4.936 -0.914 RESID 118 (N): CA 54.392 54.392 52.918 1.474 RESID 118 (N): CB 36.962 36.962 39.390 -2.428 RESID 119 (T): N 110.228 110.228 111.191 -0.963 RESID 119 (T): HA 4.453 4.453 4.006 0.447 RESID 119 (T): CA 60.187 60.187 63.770 -3.583 RESID 119 (T): CB 68.919 68.919 68.065 0.854 RESID 119 (T): H 10.198 10.198 8.906 1.292 RESID 120 (N): N 120.325 120.325 118.261 2.064 RESID 120 (N): HA 4.189 4.189 4.842 -0.653 RESID 120 (N): CA 55.899 55.899 52.520 3.379 RESID 120 (N): CB 39.417 39.417 41.273 -1.855 RESID 120 (N): H 7.286 7.286 7.942 -0.656 RESID 121 (G): N 111.023 111.023 114.569 -3.546 RESID 121 (G): CA 45.676 45.676 44.517 1.159 RESID 121 (G): H 9.108 9.108 8.488 0.620 RESID 122 (S): N 117.480 117.480 117.963 -0.483 RESID 122 (S): HA 4.731 4.731 4.590 0.141 RESID 122 (S): CA 57.725 57.725 58.027 -0.302 RESID 122 (S): H 8.781 8.781 9.107 -0.326 RESID 123 (Q): N 124.321 124.321 121.837 2.484 RESID 123 (Q): HA 5.264 5.264 4.022 1.242 RESID 123 (Q): CA 57.497 57.497 57.883 -0.386 RESID 123 (Q): CB 32.458 32.458 29.004 3.454 RESID 123 (Q): H 8.355 8.355 8.603 -0.248 RESID 124 (F): N 117.848 117.848 118.367 -0.519 RESID 124 (F): HA 5.691 5.691 4.607 1.084 RESID 124 (F): CA 55.477 55.477 58.259 -2.782 RESID 124 (F): CB 43.363 43.363 39.825 3.538 RESID 124 (F): H 7.912 7.912 8.065 -0.153 RESID 125 (F): N 116.631 116.631 117.615 -0.984 RESID 125 (F): HA 5.623 5.623 5.671 -0.048 RESID 125 (F): CA 54.168 54.168 55.250 -1.082 RESID 125 (F): CB 42.562 42.562 42.737 -0.175 RESID 125 (F): H 9.834 9.834 7.956 1.878 RESID 126 (I): N 118.431 118.431 115.778 2.653 RESID 126 (I): HA 4.790 4.790 5.191 -0.401 RESID 126 (I): CA 60.449 60.449 58.571 1.878 RESID 126 (I): CB 39.959 39.959 41.623 -1.663 RESID 126 (I): H 8.970 8.970 7.855 1.115 RESID 127 (C): N 125.611 125.611 117.482 8.129 RESID 127 (C): HA 4.680 4.680 4.862 -0.182 RESID 127 (C): CA 60.653 60.653 57.583 3.070 RESID 127 (C): CB 28.853 28.853 31.606 -2.753 RESID 127 (C): H 9.444 9.444 8.510 0.934 RESID 128 (T): N 115.119 115.119 121.986 -6.867 RESID 128 (T): HA 4.321 4.321 4.924 -0.603 RESID 128 (T): CA 60.918 60.918 59.950 0.968 RESID 128 (T): CB 66.905 66.905 71.567 -4.662 RESID 128 (T): H 8.977 8.977 9.201 -0.224 RESID 129 (A): N 123.047 123.047 128.420 -5.373 RESID 129 (A): HA 4.370 4.370 4.283 0.087 RESID 129 (A): CA 50.621 50.621 51.645 -1.024 RESID 129 (A): CB 22.683 22.683 18.883 3.800 RESID 129 (A): H 7.635 7.635 8.656 -1.021 RESID 130 (K): N 120.192 120.192 119.303 0.889 RESID 130 (K): HA 3.790 3.790 4.509 -0.719 RESID 130 (K): CA 58.081 58.081 55.478 2.603 RESID 130 (K): CB 32.873 32.873 34.692 -1.819 RESID 130 (K): H 8.688 8.688 7.227 1.461 RESID 131 (T): N 118.966 118.966 114.665 4.301 RESID 131 (T): HA 3.679 3.679 4.243 -0.564 RESID 131 (T): CA 57.133 57.133 62.596 -5.463 RESID 131 (T): CB 68.850 68.850 69.184 -0.334 RESID 131 (T): H 7.301 7.301 8.272 -0.971 RESID 132 (E): N 124.987 124.987 119.140 5.847 RESID 132 (E): HA 4.117 4.117 4.218 -0.101 RESID 132 (E): CA 59.307 59.307 54.622 4.685 RESID 132 (E): CB 29.049 29.049 31.983 -2.934 RESID 132 (E): H 9.183 9.183 7.997 1.186 RESID 133 (W): N 117.798 117.798 123.314 -5.516 RESID 133 (W): HA 3.398 3.398 4.597 -1.199 RESID 133 (W): CA 58.902 58.902 57.546 1.356 RESID 133 (W): CB 27.073 27.073 30.017 -2.944 RESID 133 (W): H 7.267 7.267 7.652 -0.385 RESID 134 (L): N 119.789 119.789 119.111 0.678 RESID 134 (L): HA 4.218 4.218 4.110 0.108 RESID 134 (L): CA 54.794 54.794 56.209 -1.415 RESID 134 (L): CB 39.144 39.144 41.140 -1.996 RESID 134 (L): H 6.994 6.994 8.060 -1.066 RESID 135 (D): N 122.293 122.293 118.750 3.543 RESID 135 (D): HA 5.135 5.135 4.385 0.750 RESID 135 (D): CA 55.914 55.914 55.248 0.666 RESID 135 (D): CB 39.594 39.594 40.061 -0.467 RESID 135 (D): H 7.630 7.630 6.219 1.411 RESID 136 (G): N 110.616 110.616 104.565 6.051 RESID 136 (G): CA 45.061 45.061 45.463 -0.402 RESID 136 (G): H 9.316 9.316 7.150 2.166 RESID 137 (K): N 114.952 114.952 124.514 -9.562 RESID 137 (K): HA 4.138 4.138 4.485 -0.347 RESID 137 (K): CA 56.083 56.083 56.579 -0.496 RESID 137 (K): H 7.650 7.650 7.742 -0.092 RESID 138 (H): N 119.090 119.090 121.812 -2.722 RESID 138 (H): CA 54.594 54.594 55.900 -1.306 RESID 138 (H): CB 31.953 31.953 28.228 3.725 RESID 138 (H): H 7.610 7.610 8.350 -0.740 RESID 139 (V): N 125.400 125.400 120.990 4.410 RESID 139 (V): HA 3.290 3.290 4.793 -1.503 RESID 139 (V): CA 63.945 63.945 61.129 2.816 RESID 139 (V): CB 31.620 31.620 35.851 -4.231 RESID 139 (V): H 8.520 8.520 8.082 0.438 RESID 140 (V): N 133.172 133.172 120.807 12.365 RESID 140 (V): HA 4.270 4.270 4.384 -0.114 RESID 140 (V): CA 63.007 63.007 61.234 1.773 RESID 140 (V): CB 31.519 31.519 34.646 -3.127 RESID 140 (V): H 9.754 9.754 8.562 1.192 RESID 141 (F): N 120.233 120.233 123.983 -3.750 RESID 141 (F): HA 5.381 5.381 4.888 0.493 RESID 141 (F): CA 55.965 55.965 56.986 -1.021 RESID 141 (F): CB 42.386 42.386 39.739 2.647 RESID 141 (F): H 7.995 7.995 8.655 -0.660 RESID 142 (G): N 111.971 111.971 110.873 1.098 RESID 142 (G): CA 46.112 46.112 43.299 2.813 RESID 142 (G): H 7.080 7.080 7.879 -0.799 RESID 143 (Q): N 113.946 113.946 116.524 -2.578 RESID 143 (Q): HA 5.004 5.004 4.697 0.307 RESID 143 (Q): CA 53.756 53.756 56.154 -2.398 RESID 143 (Q): H 8.279 8.279 6.861 1.418 RESID 144 (V): N 124.876 124.876 116.839 8.037 RESID 144 (V): HA 3.939 3.939 4.390 -0.451 RESID 144 (V): CA 64.212 64.212 60.700 3.512 RESID 144 (V): CB 32.481 32.481 35.773 -3.292 RESID 144 (V): H 9.252 9.252 7.942 1.310 RESID 145 (V): N 121.603 121.603 121.149 0.454 RESID 145 (V): HA 4.604 4.604 4.104 0.500 RESID 145 (V): CA 61.560 61.560 62.614 -1.054 RESID 145 (V): CB 33.130 33.130 32.841 0.289 RESID 145 (V): H 9.148 9.148 8.325 0.823 RESID 146 (E): N 120.880 120.880 123.506 -2.626 RESID 146 (E): HA 4.686 4.686 4.628 0.058 RESID 146 (E): CA 56.387 56.387 55.918 0.469 RESID 146 (E): CB 33.504 33.504 30.617 2.887 RESID 146 (E): H 7.928 7.928 8.394 -0.466 RESID 147 (G): N 109.744 109.744 107.739 2.005 RESID 147 (G): CA 46.371 46.371 44.039 2.332 RESID 147 (G): H 8.838 8.838 7.459 1.379 RESID 148 (M): N 121.862 121.862 118.984 2.878 RESID 148 (M): HA 4.578 4.578 4.158 0.420 RESID 148 (M): CA 56.565 56.565 56.395 0.170 RESID 148 (M): H 8.979 8.979 8.818 0.161 RESID 149 (D): N 117.301 117.301 120.887 -3.586 RESID 149 (D): HA 4.316 4.316 4.239 0.077 RESID 149 (D): CA 57.010 57.010 57.947 -0.937 RESID 149 (D): CB 39.035 39.035 40.297 -1.262 RESID 149 (D): H 9.210 9.210 8.210 1.000 RESID 150 (V): N 125.069 125.069 118.198 6.871 RESID 150 (V): HA 3.684 3.684 3.910 -0.226 RESID 150 (V): CA 65.514 65.514 65.531 -0.017 RESID 150 (V): CB 31.120 31.120 31.078 0.043 RESID 150 (V): H 7.607 7.607 8.126 -0.519 RESID 151 (V): N 119.588 119.588 119.856 -0.268 RESID 151 (V): HA 3.411 3.411 3.890 -0.479 RESID 151 (V): CA 67.164 67.164 64.484 2.680 RESID 151 (V): CB 30.889 30.889 31.835 -0.946 RESID 151 (V): H 7.363 7.363 7.143 0.220 RESID 152 (K): N 117.662 117.662 121.744 -4.082 RESID 152 (K): HA 4.198 4.198 3.726 0.472 RESID 152 (K): CA 58.629 58.629 60.574 -1.945 RESID 152 (K): CB 31.089 31.089 32.394 -1.305 RESID 152 (K): H 8.279 8.279 8.587 -0.308 RESID 153 (A): N 123.315 123.315 120.936 2.379 RESID 153 (A): HA 4.130 4.130 4.060 0.070 RESID 153 (A): CA 55.346 55.346 55.263 0.083 RESID 153 (A): CB 17.569 17.569 18.572 -1.003 RESID 153 (A): H 7.664 7.664 7.475 0.189 RESID 154 (I): N 120.371 120.371 120.568 -0.197 RESID 154 (I): HA 3.521 3.521 4.000 -0.479 RESID 154 (I): CA 65.190 65.190 64.113 1.077 RESID 154 (I): CB 37.982 37.982 37.001 0.981 RESID 154 (I): H 7.989 7.989 7.367 0.622 RESID 155 (E): N 119.367 119.367 117.339 2.028 RESID 155 (E): HA 3.584 3.584 3.849 -0.265 RESID 155 (E): CA 59.625 59.625 60.111 -0.486 RESID 155 (E): CB 30.922 30.922 29.482 1.440 RESID 155 (E): H 8.423 8.423 7.651 0.772 RESID 156 (K): N 114.011 114.011 119.068 -5.057 RESID 156 (K): HA 4.105 4.105 4.067 0.038 RESID 156 (K): CA 58.383 58.383 58.724 -0.341 RESID 156 (K): CB 32.791 32.791 33.029 -0.238 RESID 156 (K): H 7.310 7.310 7.361 -0.051 RESID 157 (V): N 109.681 109.681 118.322 -8.641 RESID 157 (V): HA 4.841 4.841 3.919 0.922 RESID 157 (V): CA 60.325 60.325 64.981 -4.656 RESID 157 (V): CB 31.720 31.720 31.580 0.140 RESID 157 (V): H 7.770 7.770 8.371 -0.601 RESID 158 (G): N 107.458 107.458 101.959 5.499 RESID 158 (G): CA 44.331 44.331 44.388 -0.057 RESID 158 (G): H 7.670 7.670 7.570 0.100 RESID 159 (S): N 109.688 109.688 116.776 -7.088 RESID 159 (S): HA 4.825 4.825 4.514 0.311 RESID 159 (S): CA 57.999 57.999 57.858 0.141 RESID 159 (S): H 8.157 8.157 7.899 0.258 RESID 160 (S): N 117.254 117.254 113.109 4.145 RESID 160 (S): HA 4.307 4.307 4.709 -0.402 RESID 160 (S): CA 62.054 62.054 57.307 4.747 RESID 160 (S): CB 62.590 62.590 65.956 -3.366 RESID 160 (S): H 9.236 9.236 7.831 1.405 RESID 161 (S): N 112.921 112.921 116.910 -3.989 RESID 161 (S): HA 4.460 4.460 4.239 0.221 RESID 161 (S): CA 59.109 59.109 61.026 -1.917 RESID 161 (S): CB 64.508 64.508 62.845 1.663 RESID 161 (S): H 7.984 7.984 8.850 -0.866 RESID 162 (G): N 113.398 113.398 107.970 5.428 RESID 162 (G): CA 44.653 44.653 46.315 -1.662 RESID 162 (G): H 8.134 8.134 8.267 -0.133 RESID 163 (R): N 119.560 119.560 119.664 -0.104 RESID 163 (R): HA 4.400 4.400 4.306 0.094 RESID 163 (R): CA 56.842 56.842 55.839 1.003 RESID 163 (R): H 7.347 7.347 8.028 -0.681 RESID 164 (T): N 115.715 115.715 114.895 0.820 RESID 164 (T): HA 5.132 5.132 4.782 0.350 RESID 164 (T): CA 59.491 59.491 60.185 -0.694 RESID 164 (T): CB 70.652 70.652 71.693 -1.041 RESID 164 (T): H 8.752 8.752 7.341 1.411 RESID 165 (A): N 125.138 125.138 123.574 1.564 RESID 165 (A): HA 4.240 4.240 4.585 -0.345 RESID 165 (A): CA 53.464 53.464 51.593 1.871 RESID 165 (A): CB 19.776 19.776 20.480 -0.704 RESID 165 (A): H 9.426 9.426 8.334 1.092 RESID 166 (K): N 112.607 112.607 123.313 -10.706 RESID 166 (K): HA 4.504 4.504 4.106 0.398 RESID 166 (K): CA 53.398 53.398 58.655 -5.257 RESID 166 (K): CB 38.560 38.560 32.775 5.785 RESID 166 (K): H 7.267 7.267 8.368 -1.101 RESID 167 (K): N 120.513 120.513 117.847 2.666 RESID 167 (K): HA 4.061 4.061 4.512 -0.451 RESID 167 (K): CA 57.855 57.855 54.430 3.425 RESID 167 (K): CB 32.998 32.998 34.652 -1.654 RESID 167 (K): H 8.713 8.713 7.748 0.965 RESID 168 (V): N 132.743 132.743 121.039 11.704 RESID 168 (V): HA 4.884 4.884 3.942 0.942 RESID 168 (V): CA 62.093 62.093 63.056 -0.963 RESID 168 (V): CB 33.166 33.166 32.343 0.823 RESID 168 (V): H 9.300 9.300 8.443 0.857 RESID 169 (V): N 127.043 127.043 118.750 8.293 RESID 169 (V): HA 4.527 4.527 5.184 -0.657 RESID 169 (V): CA 61.389 61.389 60.126 1.263 RESID 169 (V): CB 36.611 36.611 33.633 2.978 RESID 169 (V): H 8.498 8.498 8.502 -0.004 RESID 170 (V): N 127.030 127.030 123.810 3.220 RESID 170 (V): HA 4.150 4.150 4.981 -0.831 RESID 170 (V): CA 61.342 61.342 59.974 1.367 RESID 170 (V): CB 29.876 29.876 36.740 -6.864 RESID 170 (V): H 8.654 8.654 7.827 0.827 RESID 171 (E): N 131.339 131.339 123.934 7.405 RESID 171 (E): HA 4.130 4.130 4.770 -0.640 RESID 171 (E): CA 57.890 57.890 55.571 2.319 RESID 171 (E): CB 29.594 29.594 28.695 0.899 RESID 171 (E): H 8.799 8.799 8.460 0.339 RESID 172 (D): N 112.112 112.112 125.315 -13.203 RESID 172 (D): HA 4.869 4.869 4.523 0.346 RESID 172 (D): CA 52.927 52.927 55.873 -2.946 RESID 172 (D): CB 43.913 43.913 41.295 2.618 RESID 172 (D): H 8.134 8.134 8.504 -0.370 RESID 173 (C): N 115.570 115.570 113.643 1.927 RESID 173 (C): HA 4.709 4.709 4.566 0.143 RESID 173 (C): CA 55.263 55.263 59.325 -4.062 RESID 173 (C): CB 31.551 31.551 30.137 1.414 RESID 173 (C): H 8.819 8.819 7.407 1.412 RESID 174 (G): N 103.485 103.485 108.089 -4.604 RESID 174 (G): CA 45.524 45.524 42.842 2.682 RESID 174 (G): H 6.757 6.757 8.495 -1.738 RESID 175 (Q): N 121.005 121.005 121.026 -0.021 RESID 175 (Q): HA 5.044 5.044 4.251 0.793 RESID 175 (Q): CA 54.865 54.865 55.761 -0.896 RESID 175 (Q): H 9.149 9.149 7.121 2.028 RESID 176 (L): N 127.098 127.098 120.756 6.342 RESID 176 (L): HA 4.579 4.579 4.463 0.116 RESID 176 (L): CA 55.403 55.403 53.473 1.930 RESID 176 (L): CB 43.872 43.872 43.553 0.319 RESID 176 (L): H 9.093 9.093 8.113 0.980 RESID 177 (S): N 120.707 120.707 123.439 -2.732 RESID 177 (S): HA 4.270 4.270 4.511 -0.241 RESID 177 (S): CA 60.298 60.298 60.011 0.287 RESID 177 (S): CB 64.203 64.203 63.763 0.440 RESID 177 (S): H 8.238 8.238 8.803 -0.565 N HA C CA CB H RESID 3 (T): 1.901 ----- ----- 0.097 1.619 0.159 RESID 7 (P): ----- -0.473 ----- 0.905 0.349 ----- RESID 8 (N): ----- ----- ----- -2.430 -0.888 ----- RESID 9 (P): ----- -0.002 ----- 2.163 -0.891 ----- RESID 10 (R): ----- 1.314 ----- -1.381 2.544 ----- RESID 11 (V): -3.931 0.872 ----- -3.043 0.668 1.007 RESID 12 (F): -6.875 1.250 ----- -0.758 0.868 0.690 RESID 13 (F): -7.709 0.032 ----- -2.038 1.940 1.484 RESID 14 (D): 5.727 0.639 ----- 2.171 -2.356 0.742 RESID 15 (M): -4.221 0.857 ----- -2.781 -2.109 0.312 RESID 16 (S): -3.153 0.282 ----- -1.212 -0.229 1.770 RESID 17 (V): 1.281 0.094 ----- 0.266 -0.169 0.494 RESID 18 (G): 14.505 ----- ----- 6.084 ----- 1.855 RESID 19 (G): -4.693 ----- ----- -1.615 ----- 0.995 RESID 20 (Q): -5.779 ----- ----- -3.830 ----- -0.629 RESID 21 (P): ----- -0.693 ----- 4.656 -0.283 ----- RESID 22 (A): ----- 0.444 ----- -1.279 1.606 ----- RESID 23 (G): -6.902 ----- ----- -1.710 ----- -0.955 RESID 24 (R): 1.570 1.234 ----- -1.205 ----- 0.552 RESID 25 (I): 5.526 -0.003 ----- 0.301 1.028 1.188 RESID 26 (V): 1.935 0.659 ----- -0.034 -1.325 0.801 RESID 27 (M): 1.068 0.105 ----- -0.391 2.154 1.416 RESID 28 (E): -1.679 -0.016 ----- -0.925 -1.248 0.427 RESID 29 (L): 0.009 0.321 ----- -1.571 -0.511 -0.263 RESID 30 (F): -0.584 0.519 ----- -3.620 -5.022 1.300 RESID 31 (A): 6.448 -0.477 ----- 3.272 -1.182 0.745 RESID 32 (D): -10.499 -0.408 ----- 0.104 -1.520 -0.373 RESID 33 (T): -0.591 0.010 ----- 1.521 2.555 -0.468 RESID 34 (T): -2.023 0.370 ----- -6.796 0.202 0.537 RESID 35 (P): ----- -0.389 ----- 6.735 -1.082 ----- RESID 36 (R): ----- -0.368 ----- 2.364 -1.378 ----- RESID 37 (T): 11.544 0.143 ----- 2.263 2.136 1.618 RESID 38 (A): 3.242 0.587 ----- -0.352 0.475 1.137 RESID 39 (E): -2.383 0.296 ----- -1.277 -0.401 0.224 RESID 40 (N): -2.099 -0.281 ----- 0.613 2.142 -0.411 RESID 41 (F): -2.557 0.019 ----- 1.141 1.726 -0.354 RESID 42 (R): -0.855 -0.525 ----- 0.860 -0.015 1.515 RESID 43 (A): -5.193 0.285 ----- -1.163 -0.621 -0.157 RESID 44 (L): 2.640 -0.241 ----- -0.898 -0.602 -0.530 RESID 45 (C): 1.604 -0.511 ----- 1.955 -0.342 0.290 RESID 46 (T): -2.924 0.313 ----- -3.335 1.075 -0.546 RESID 47 (G): 2.700 ----- ----- -3.434 ----- 0.065 RESID 48 (E): -4.081 0.132 ----- 1.552 ----- -0.474 RESID 49 (K): 0.854 0.374 ----- -3.961 -1.807 0.992 RESID 50 (G): 1.663 ----- ----- 0.719 ----- -0.982 RESID 51 (T): 8.536 -0.008 ----- 1.655 ----- 1.374 RESID 52 (G): 1.233 ----- ----- -1.643 ----- 0.108 RESID 53 (R): 1.415 -0.140 ----- 3.029 ----- 2.503 RESID 54 (S): -5.099 0.095 ----- -0.966 0.926 0.503 RESID 55 (G): 3.086 ----- ----- -0.678 ----- -0.021 RESID 56 (K): -2.452 ----- ----- -3.382 ----- 0.156 RESID 57 (P): ----- -0.489 ----- 2.290 -0.734 ----- RESID 58 (L): ----- -0.688 ----- -2.330 -3.440 ----- RESID 59 (H): -2.922 0.528 ----- -4.060 6.390 -1.975 RESID 60 (Y): 0.446 -0.306 ----- 0.193 -3.172 0.504 RESID 61 (K): 0.657 -0.640 ----- 1.773 -1.273 -3.243 RESID 62 (D): 3.364 -0.327 ----- 1.816 -1.685 1.443 RESID 63 (S): -0.148 0.490 ----- -1.554 3.671 -0.375 RESID 64 (S): -1.342 1.071 ----- -0.379 2.011 1.068 RESID 65 (F): -0.290 0.133 ----- -0.512 -4.072 -0.161 RESID 66 (H): -3.622 0.085 ----- 1.494 1.532 -1.262 RESID 67 (R): -2.854 0.999 ----- -4.578 1.977 -1.667 RESID 68 (V): 14.676 -0.169 ----- 1.032 0.228 1.775 RESID 69 (I): 10.590 0.331 ----- -1.279 -0.900 0.471 RESID 70 (P): ----- -0.671 ----- 2.741 -2.869 ----- RESID 71 (G): ----- ----- ----- -0.163 ----- ----- RESID 72 (F): -4.566 1.139 ----- -1.958 ----- -0.584 RESID 73 (M): -11.682 0.938 ----- -3.477 1.087 -0.011 RESID 74 (C): 5.800 -0.067 ----- -1.698 0.009 0.694 RESID 75 (Q): 5.325 0.382 ----- -0.988 -1.010 0.661 RESID 76 (G): -5.713 ----- ----- 0.838 ----- -1.009 RESID 77 (G): -2.742 ----- ----- 2.773 ----- 1.963 RESID 78 (D): 5.528 -0.017 ----- -2.589 ----- 1.289 RESID 79 (F): -4.173 0.661 ----- -3.876 0.514 -1.569 RESID 80 (T): -1.553 0.770 ----- -2.378 -0.432 -0.503 RESID 81 (A): 8.199 0.458 ----- -1.576 0.778 0.927 RESID 82 (G): -2.837 ----- ----- 1.241 ----- 0.095 RESID 83 (N): -5.169 0.269 ----- -1.681 ----- -1.223 RESID 84 (G): 2.319 ----- ----- 0.063 ----- 1.707 RESID 85 (T): -1.807 0.452 ----- 0.091 ----- -0.284 RESID 86 (G): 6.431 ----- ----- -0.502 ----- 0.750 RESID 87 (G): 0.636 ----- ----- -0.603 ----- 0.828 RESID 88 (E): -0.839 0.384 ----- 0.485 ----- -1.493 RESID 89 (S): 1.717 0.418 ----- -0.009 4.260 -0.108 RESID 90 (I): -10.302 -0.515 ----- 3.624 -2.936 0.246 RESID 91 (Y): 0.201 0.409 ----- -4.298 -0.052 -0.877 RESID 92 (G): -1.149 ----- ----- -0.842 ----- -0.732 RESID 93 (A): 4.200 0.223 ----- 1.988 ----- 0.143 RESID 94 (K): -4.922 0.834 ----- -0.614 1.270 0.274 RESID 95 (F): -2.436 0.636 ----- -1.673 2.625 0.963 RESID 96 (A): -0.500 -0.553 ----- 1.434 -1.440 0.160 RESID 97 (D): -4.294 -0.379 ----- 0.835 -0.423 0.098 RESID 98 (E): 8.571 -0.490 ----- 4.837 1.506 1.073 RESID 99 (N): -14.585 -0.238 ----- -2.066 0.496 -1.889 RESID 100 (F): -0.950 1.550 ----- -1.440 -1.632 0.734 RESID 101 (I): 1.515 -0.851 ----- 4.662 0.201 -0.425 RESID 102 (K): -3.098 0.345 ----- -2.889 -0.122 0.606 RESID 103 (K): -0.649 0.452 ----- -1.682 2.311 -0.069 RESID 104 (H): 2.824 -0.352 ----- 3.234 -6.006 2.321 RESID 105 (T): -4.481 -0.433 ----- 0.248 2.210 -1.234 RESID 106 (G): -1.151 ----- ----- -0.260 ----- -0.482 RESID 107 (P): ----- -0.891 ----- 0.551 ----- ----- RESID 108 (G): ----- ----- ----- 0.890 ----- ----- RESID 109 (I): 0.798 0.213 ----- -2.115 ----- -1.882 RESID 110 (L): 7.458 0.386 ----- 1.109 -0.310 0.148 RESID 111 (S): -3.308 0.836 ----- -2.000 3.194 0.448 RESID 112 (M): 1.409 0.072 ----- -0.112 -3.855 0.895 RESID 113 (A): -1.853 -0.654 ----- -0.640 -1.391 -0.105 RESID 114 (N): -7.699 -0.458 ----- 0.319 1.065 -0.809 RESID 115 (A): 0.008 0.090 ----- -1.240 -2.164 0.117 RESID 116 (G): -2.479 ----- ----- -3.098 ----- -0.888 RESID 117 (P): ----- -0.471 ----- 2.697 ----- ----- RESID 118 (N): ----- -0.914 ----- 1.474 -2.428 ----- RESID 119 (T): -0.963 0.447 ----- -3.583 0.854 1.292 RESID 120 (N): 2.064 -0.653 ----- 3.379 -1.855 -0.656 RESID 121 (G): -3.546 ----- ----- 1.159 ----- 0.620 RESID 122 (S): -0.483 0.141 ----- -0.302 ----- -0.326 RESID 123 (Q): 2.484 1.242 ----- -0.386 3.454 -0.248 RESID 124 (F): -0.519 1.084 ----- -2.782 3.538 -0.153 RESID 125 (F): -0.984 -0.048 ----- -1.082 -0.175 1.878 RESID 126 (I): 2.653 -0.401 ----- 1.878 -1.663 1.115 RESID 127 (C): 8.129 -0.182 ----- 3.070 -2.753 0.934 RESID 128 (T): -6.867 -0.603 ----- 0.968 -4.662 -0.224 RESID 129 (A): -5.373 0.087 ----- -1.024 3.800 -1.021 RESID 130 (K): 0.889 -0.719 ----- 2.603 -1.819 1.461 RESID 131 (T): 4.301 -0.564 ----- -5.463 -0.334 -0.971 RESID 132 (E): 5.847 -0.101 ----- 4.685 -2.934 1.186 RESID 133 (W): -5.516 -1.199 ----- 1.356 -2.944 -0.385 RESID 134 (L): 0.678 0.108 ----- -1.415 -1.996 -1.066 RESID 135 (D): 3.543 0.750 ----- 0.666 -0.467 1.411 RESID 136 (G): 6.051 ----- ----- -0.402 ----- 2.166 RESID 137 (K): -9.562 -0.347 ----- -0.496 ----- -0.092 RESID 138 (H): -2.722 ----- ----- -1.306 3.725 -0.740 RESID 139 (V): 4.410 -1.503 ----- 2.816 -4.231 0.438 RESID 140 (V): 12.365 -0.114 ----- 1.773 -3.127 1.192 RESID 141 (F): -3.750 0.493 ----- -1.021 2.647 -0.660 RESID 142 (G): 1.098 ----- ----- 2.813 ----- -0.799 RESID 143 (Q): -2.578 0.307 ----- -2.398 ----- 1.418 RESID 144 (V): 8.037 -0.451 ----- 3.512 -3.292 1.310 RESID 145 (V): 0.454 0.500 ----- -1.054 0.289 0.823 RESID 146 (E): -2.626 0.058 ----- 0.469 2.887 -0.466 RESID 147 (G): 2.005 ----- ----- 2.332 ----- 1.379 RESID 148 (M): 2.878 0.420 ----- 0.170 ----- 0.161 RESID 149 (D): -3.586 0.077 ----- -0.937 -1.262 1.000 RESID 150 (V): 6.871 -0.226 ----- -0.017 0.043 -0.519 RESID 151 (V): -0.268 -0.479 ----- 2.680 -0.946 0.220 RESID 152 (K): -4.082 0.472 ----- -1.945 -1.305 -0.308 RESID 153 (A): 2.379 0.070 ----- 0.083 -1.003 0.189 RESID 154 (I): -0.197 -0.479 ----- 1.077 0.981 0.622 RESID 155 (E): 2.028 -0.265 ----- -0.486 1.440 0.772 RESID 156 (K): -5.057 0.038 ----- -0.341 -0.238 -0.051 RESID 157 (V): -8.641 0.922 ----- -4.656 0.140 -0.601 RESID 158 (G): 5.499 ----- ----- -0.057 ----- 0.100 RESID 159 (S): -7.088 0.311 ----- 0.141 ----- 0.258 RESID 160 (S): 4.145 -0.402 ----- 4.747 -3.366 1.405 RESID 161 (S): -3.989 0.221 ----- -1.917 1.663 -0.866 RESID 162 (G): 5.428 ----- ----- -1.662 ----- -0.133 RESID 163 (R): -0.104 0.094 ----- 1.003 ----- -0.681 RESID 164 (T): 0.820 0.350 ----- -0.694 -1.041 1.411 RESID 165 (A): 1.564 -0.345 ----- 1.871 -0.704 1.092 RESID 166 (K): -10.706 0.398 ----- -5.257 5.785 -1.101 RESID 167 (K): 2.666 -0.451 ----- 3.425 -1.654 0.965 RESID 168 (V): 11.704 0.942 ----- -0.963 0.823 0.857 RESID 169 (V): 8.293 -0.657 ----- 1.263 2.978 -0.004 RESID 170 (V): 3.220 -0.831 ----- 1.367 -6.864 0.827 RESID 171 (E): 7.405 -0.640 ----- 2.319 0.899 0.339 RESID 172 (D): -13.203 0.346 ----- -2.946 2.618 -0.370 RESID 173 (C): 1.927 0.143 ----- -4.062 1.414 1.412 RESID 174 (G): -4.604 ----- ----- 2.682 ----- -1.738 RESID 175 (Q): -0.021 0.793 ----- -0.896 ----- 2.028 RESID 176 (L): 6.342 0.116 ----- 1.930 0.319 0.980 RESID 177 (S): -2.732 -0.241 ----- 0.287 0.440 -0.565 DATA CS_STAT_INFO N RMS: 5.164 ppm Count: 157 Average Difference: 0.014 +/- 5.180 ppm DATA CS_STAT_INFO HA RMS: 0.596 ppm Count: 191 Average Difference: -0.026 +/- 0.598 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: 2.321 ppm Count: 173 Average Difference: 0.129 +/- 2.324 ppm DATA CS_STAT_INFO CB RMS: 2.253 ppm Count: 126 Average Difference: 0.108 +/- 2.260 ppm DATA CS_STAT_INFO HN RMS: 1.011 ppm Count: 157 Average Difference: -0.235 +/- 0.987 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (F): N 122.249 122.249 121.258 0.991 RESID 2 (F): HA 4.730 4.730 5.061 -0.331 RESID 2 (F): CA 57.735 57.735 57.515 0.220 RESID 2 (F): CB 39.793 39.793 39.556 0.237 RESID 2 (F): H 8.379 8.379 8.058 0.321 RESID 3 (T): N 117.496 117.496 115.730 1.766 RESID 3 (T): CA 61.631 61.631 61.365 0.266 RESID 3 (T): CB 69.982 69.982 69.977 0.005 RESID 3 (T): H 8.086 8.086 7.737 0.349 RESID 7 (P): HA 4.425 4.425 4.541 -0.116 RESID 7 (P): CA 62.500 62.500 62.752 -0.252 RESID 7 (P): CB 32.050 32.050 31.361 0.689 RESID 8 (N): CA 51.400 51.400 53.951 -2.551 RESID 8 (N): CB 38.100 38.100 38.529 -0.429 RESID 9 (P): HA 4.750 4.750 4.389 0.361 RESID 9 (P): CA 63.016 63.016 61.556 1.460 RESID 9 (P): CB 33.320 33.320 32.496 0.824 RESID 10 (R): HA 5.639 5.639 4.399 1.240 RESID 10 (R): CA 54.672 54.672 55.828 -1.156 RESID 10 (R): CB 33.705 33.705 31.685 2.020 RESID 11 (V): N 115.123 115.123 119.276 -4.153 RESID 11 (V): HA 5.320 5.320 4.443 0.877 RESID 11 (V): CA 58.338 58.338 61.369 -3.031 RESID 11 (V): CB 35.714 35.714 35.230 0.485 RESID 11 (V): H 9.151 9.151 8.136 1.015 RESID 12 (F): N 116.080 116.080 123.091 -7.011 RESID 12 (F): HA 6.130 6.130 4.902 1.228 RESID 12 (F): CA 55.550 55.550 55.382 0.168 RESID 12 (F): CB 44.022 44.022 42.952 1.070 RESID 12 (F): H 8.662 8.662 7.938 0.724 RESID 13 (F): N 116.177 116.177 123.499 -7.322 RESID 13 (F): HA 5.342 5.342 5.274 0.068 RESID 13 (F): CA 53.220 53.220 55.116 -1.896 RESID 13 (F): CB 43.845 43.845 41.880 1.966 RESID 13 (F): H 8.961 8.961 7.411 1.550 RESID 14 (D): N 124.431 124.431 118.552 5.879 RESID 14 (D): HA 5.481 5.481 4.869 0.612 RESID 14 (D): CA 54.813 54.813 52.771 2.042 RESID 14 (D): CB 41.831 41.831 44.513 -2.682 RESID 14 (D): H 9.212 9.212 8.845 0.367 RESID 15 (M): N 118.594 118.594 122.432 -3.838 RESID 15 (M): HA 5.726 5.726 4.924 0.802 RESID 15 (M): CA 52.013 52.013 54.774 -2.761 RESID 15 (M): CB 31.692 31.692 34.142 -2.450 RESID 15 (M): H 8.683 8.683 8.306 0.377 RESID 16 (S): N 118.039 118.039 120.775 -2.736 RESID 16 (S): HA 5.123 5.123 5.170 -0.047 RESID 16 (S): CA 56.684 56.684 57.743 -1.059 RESID 16 (S): CB 65.897 65.897 66.941 -1.044 RESID 16 (S): H 9.728 9.728 7.997 1.731 RESID 17 (V): N 120.337 120.337 119.224 1.113 RESID 17 (V): HA 4.718 4.718 4.645 0.073 RESID 17 (V): CA 61.450 61.450 61.361 0.089 RESID 17 (V): CB 34.587 34.587 35.306 -0.719 RESID 17 (V): H 8.633 8.633 8.345 0.288 RESID 18 (G): N 118.094 118.094 104.275 13.819 RESID 18 (G): CA 47.383 47.383 41.847 5.536 RESID 18 (G): H 9.764 9.764 8.791 0.973 RESID 19 (G): N 105.454 105.454 115.106 -9.652 RESID 19 (G): CA 44.888 44.888 46.712 -1.824 RESID 19 (G): H 9.266 9.266 8.930 0.336 RESID 20 (Q): N 118.974 118.974 116.550 2.424 RESID 20 (Q): CA 52.016 52.016 55.568 -3.552 RESID 20 (Q): H 7.397 7.397 8.239 -0.842 RESID 21 (P): HA 4.271 4.271 4.844 -0.573 RESID 21 (P): CA 64.150 64.150 60.462 3.688 RESID 21 (P): CB 32.087 32.087 31.549 0.538 RESID 22 (A): HA 4.678 4.678 4.170 0.508 RESID 22 (A): CA 51.291 51.291 52.494 -1.203 RESID 22 (A): CB 21.050 21.050 19.609 1.441 RESID 23 (G): N 105.987 105.987 113.564 -7.577 RESID 23 (G): CA 44.068 44.068 45.310 -1.242 RESID 23 (G): H 7.679 7.679 8.710 -1.031 RESID 24 (R): N 119.803 119.803 118.149 1.654 RESID 24 (R): HA 5.618 5.618 4.411 1.207 RESID 24 (R): CA 54.707 54.707 56.451 -1.744 RESID 24 (R): H 8.166 8.166 7.682 0.484 RESID 25 (I): N 125.907 125.907 119.019 6.888 RESID 25 (I): HA 4.610 4.610 4.584 0.026 RESID 25 (I): CA 60.707 60.707 60.622 0.085 RESID 25 (I): CB 41.638 41.638 40.651 0.987 RESID 25 (I): H 9.465 9.465 8.254 1.211 RESID 26 (V): N 126.667 126.667 123.197 3.470 RESID 26 (V): HA 4.972 4.972 4.396 0.576 RESID 26 (V): CA 61.542 61.542 61.609 -0.067 RESID 26 (V): CB 33.449 33.449 34.188 -0.738 RESID 26 (V): H 8.912 8.912 8.252 0.660 RESID 27 (M): N 127.395 127.395 126.788 0.607 RESID 27 (M): HA 4.899 4.899 4.849 0.050 RESID 27 (M): CA 54.199 54.199 54.300 -0.101 RESID 27 (M): CB 36.901 36.901 34.714 2.188 RESID 27 (M): H 9.502 9.502 8.055 1.447 RESID 28 (E): N 123.887 123.887 125.677 -1.790 RESID 28 (E): HA 4.917 4.917 4.792 0.125 RESID 28 (E): CA 54.395 54.395 55.468 -1.073 RESID 28 (E): CB 32.923 32.923 34.185 -1.262 RESID 28 (E): H 8.896 8.896 8.856 0.040 RESID 29 (L): N 122.571 122.571 122.745 -0.174 RESID 29 (L): HA 4.752 4.752 4.442 0.310 RESID 29 (L): CA 51.900 51.900 53.469 -1.569 RESID 29 (L): CB 43.834 43.834 44.318 -0.484 RESID 29 (L): H 8.281 8.281 8.134 0.147 RESID 30 (F): N 124.012 124.012 124.540 -0.528 RESID 30 (F): HA 5.112 5.112 4.614 0.498 RESID 30 (F): CA 52.997 52.997 56.760 -3.763 RESID 30 (F): CB 35.052 35.052 39.946 -4.894 RESID 30 (F): H 9.124 9.124 7.786 1.338 RESID 31 (A): N 131.163 131.163 124.336 6.827 RESID 31 (A): HA 3.890 3.890 4.561 -0.671 RESID 31 (A): CA 54.679 54.679 50.943 3.736 RESID 31 (A): CB 18.692 18.692 19.954 -1.262 RESID 31 (A): H 8.549 8.549 7.811 0.738 RESID 32 (D): N 113.866 113.866 126.706 -12.840 RESID 32 (D): HA 4.270 4.270 4.506 -0.236 RESID 32 (D): CA 55.214 55.214 56.645 -1.431 RESID 32 (D): CB 39.528 39.528 40.861 -1.333 RESID 32 (D): H 8.624 8.624 9.017 -0.393 RESID 33 (T): N 114.350 114.350 110.597 3.753 RESID 33 (T): HA 4.410 4.410 4.131 0.279 RESID 33 (T): CA 64.778 64.778 64.283 0.495 RESID 33 (T): CB 70.914 70.914 67.995 2.919 RESID 33 (T): H 7.713 7.713 8.400 -0.687 RESID 34 (T): N 111.150 111.150 113.993 -2.843 RESID 34 (T): HA 4.550 4.550 4.206 0.344 RESID 34 (T): CA 57.488 57.488 64.777 -7.289 RESID 34 (T): CB 69.615 69.615 69.308 0.307 RESID 34 (T): H 8.672 8.672 8.228 0.444 RESID 35 (P): HA 4.490 4.490 5.023 -0.533 RESID 35 (P): CA 66.051 66.051 60.465 5.586 RESID 35 (P): CB 31.400 31.400 32.791 -1.391 RESID 36 (R): HA 4.048 4.048 4.395 -0.347 RESID 36 (R): CA 60.075 60.075 58.015 2.060 RESID 36 (R): CB 29.640 29.640 30.800 -1.161 RESID 37 (T): N 123.190 123.190 112.599 10.591 RESID 37 (T): HA 4.051 4.051 4.251 -0.200 RESID 37 (T): CA 67.405 67.405 65.196 2.209 RESID 37 (T): CB 68.938 68.938 67.358 1.580 RESID 37 (T): H 10.152 10.152 8.455 1.697 RESID 38 (A): N 125.206 125.206 121.952 3.254 RESID 38 (A): HA 4.140 4.140 4.098 0.042 RESID 38 (A): CA 55.748 55.748 56.651 -0.903 RESID 38 (A): CB 18.579 18.579 18.075 0.504 RESID 38 (A): H 9.031 9.031 7.923 1.108 RESID 39 (E): N 117.656 117.656 120.621 -2.965 RESID 39 (E): HA 4.528 4.528 4.178 0.350 RESID 39 (E): CA 58.126 58.126 59.706 -1.580 RESID 39 (E): CB 28.429 28.429 29.003 -0.574 RESID 39 (E): H 8.031 8.031 8.065 -0.034 RESID 40 (N): N 115.188 115.188 117.576 -2.388 RESID 40 (N): HA 4.006 4.006 4.338 -0.332 RESID 40 (N): CA 56.750 56.750 56.286 0.464 RESID 40 (N): CB 40.005 40.005 38.408 1.597 RESID 40 (N): H 7.122 7.122 7.983 -0.861 RESID 41 (F): N 117.401 117.401 119.678 -2.277 RESID 41 (F): HA 4.080 4.080 4.036 0.044 RESID 41 (F): CA 61.836 61.836 60.825 1.011 RESID 41 (F): CB 40.068 40.068 38.809 1.260 RESID 41 (F): H 6.997 6.997 7.708 -0.711 RESID 42 (R): N 118.815 118.815 119.625 -0.810 RESID 42 (R): HA 3.663 3.663 4.262 -0.599 RESID 42 (R): CA 60.544 60.544 59.565 0.980 RESID 42 (R): CB 30.322 30.322 30.321 0.001 RESID 42 (R): H 8.964 8.964 7.552 1.412 RESID 43 (A): N 118.326 118.326 123.204 -4.878 RESID 43 (A): HA 4.130 4.130 3.819 0.311 RESID 43 (A): CA 54.383 54.383 55.715 -1.332 RESID 43 (A): CB 18.368 18.368 18.863 -0.495 RESID 43 (A): H 8.557 8.557 8.746 -0.189 RESID 44 (L): N 122.443 122.443 120.277 2.166 RESID 44 (L): HA 3.850 3.850 4.177 -0.327 RESID 44 (L): CA 56.788 56.788 57.595 -0.807 RESID 44 (L): CB 41.023 41.023 41.426 -0.403 RESID 44 (L): H 7.919 7.919 8.485 -0.566 RESID 45 (C): N 119.003 119.003 117.260 1.743 RESID 45 (C): HA 3.531 3.531 4.121 -0.590 RESID 45 (C): CA 63.917 63.917 61.458 2.459 RESID 45 (C): CB 27.008 27.008 27.310 -0.302 RESID 45 (C): H 7.877 7.877 7.454 0.423 RESID 46 (T): N 107.776 107.776 110.863 -3.087 RESID 46 (T): HA 4.423 4.423 4.020 0.403 RESID 46 (T): CA 62.810 62.810 65.633 -2.823 RESID 46 (T): CB 69.512 69.512 69.053 0.459 RESID 46 (T): H 7.810 7.810 8.435 -0.625 RESID 47 (G): N 110.328 110.328 105.286 5.042 RESID 47 (G): CA 44.979 44.979 47.415 -2.436 RESID 47 (G): H 8.021 8.021 8.111 -0.090 RESID 48 (E): N 116.816 116.816 122.212 -5.396 RESID 48 (E): HA 4.129 4.129 3.915 0.214 RESID 48 (E): CA 58.071 58.071 56.907 1.164 RESID 48 (E): H 7.919 7.919 8.513 -0.594 RESID 49 (K): N 119.454 119.454 118.940 0.514 RESID 49 (K): HA 4.296 4.296 3.994 0.302 RESID 49 (K): CA 54.513 54.513 58.162 -3.649 RESID 49 (K): CB 30.539 30.539 32.134 -1.595 RESID 49 (K): H 9.267 9.267 7.557 1.710 RESID 50 (G): N 106.177 106.177 106.036 0.141 RESID 50 (G): CA 45.984 45.984 45.270 0.715 RESID 50 (G): H 7.395 7.395 8.372 -0.977 RESID 51 (T): N 120.885 120.885 113.489 7.396 RESID 51 (T): HA 4.137 4.137 4.122 0.015 RESID 51 (T): CA 62.895 62.895 61.277 1.618 RESID 51 (T): H 8.619 8.619 7.309 1.310 RESID 52 (G): N 112.534 112.534 111.250 1.284 RESID 52 (G): CA 44.276 44.276 46.362 -2.086 RESID 52 (G): H 8.441 8.441 8.308 0.133 RESID 53 (R): N 125.747 125.747 124.109 1.638 RESID 53 (R): HA 4.086 4.086 4.196 -0.110 RESID 53 (R): CA 58.689 58.689 55.589 3.100 RESID 53 (R): H 10.615 10.615 8.292 2.323 RESID 54 (S): N 113.827 113.827 119.039 -5.212 RESID 54 (S): HA 4.273 4.273 4.130 0.143 RESID 54 (S): CA 59.476 59.476 60.498 -1.022 RESID 54 (S): CB 64.099 64.099 63.280 0.819 RESID 54 (S): H 9.261 9.261 8.799 0.462 RESID 55 (G): N 108.891 108.891 105.381 3.510 RESID 55 (G): CA 45.106 45.106 45.629 -0.523 RESID 55 (G): H 7.867 7.867 7.845 0.022 RESID 56 (K): N 119.787 119.787 121.646 -1.859 RESID 56 (K): CA 52.579 52.579 55.810 -3.231 RESID 56 (K): H 7.702 7.702 7.468 0.234 RESID 57 (P): HA 4.170 4.170 4.622 -0.452 RESID 57 (P): CA 63.485 63.485 61.054 2.431 RESID 57 (P): CB 32.245 32.245 33.231 -0.986 RESID 58 (L): HA 3.663 3.663 4.280 -0.617 RESID 58 (L): CA 52.558 52.558 54.791 -2.233 RESID 58 (L): CB 39.107 39.107 42.320 -3.213 RESID 59 (H): N 122.575 122.575 124.919 -2.344 RESID 59 (H): HA 5.292 5.292 4.831 0.461 RESID 59 (H): CA 51.334 51.334 55.917 -4.583 RESID 59 (H): CB 35.571 35.571 30.744 4.827 RESID 59 (H): H 6.567 6.567 8.434 -1.867 RESID 60 (Y): N 120.655 120.655 123.420 -2.765 RESID 60 (Y): HA 4.525 4.525 4.753 -0.228 RESID 60 (Y): CA 57.055 57.055 57.647 -0.592 RESID 60 (Y): CB 38.500 38.500 39.331 -0.831 RESID 60 (Y): H 8.266 8.266 8.280 -0.014 RESID 61 (K): N 125.243 125.243 124.418 0.825 RESID 61 (K): HA 3.215 3.215 3.675 -0.460 RESID 61 (K): CA 58.914 58.914 59.083 -0.169 RESID 61 (K): CB 32.175 32.175 33.144 -0.969 RESID 61 (K): H 5.785 5.785 8.311 -2.526 RESID 62 (D): N 122.680 122.680 116.855 5.825 RESID 62 (D): HA 4.164 4.164 4.496 -0.332 RESID 62 (D): CA 57.302 57.302 56.002 1.300 RESID 62 (D): CB 39.495 39.495 41.167 -1.672 RESID 62 (D): H 9.353 9.353 8.180 1.173 RESID 63 (S): N 114.639 114.639 111.366 3.273 RESID 63 (S): HA 4.709 4.709 4.228 0.481 RESID 63 (S): CA 58.581 58.581 59.874 -1.293 RESID 63 (S): CB 65.438 65.438 61.539 3.899 RESID 63 (S): H 8.066 8.066 8.424 -0.358 RESID 64 (S): N 112.740 112.740 112.484 0.256 RESID 64 (S): HA 5.841 5.841 4.633 1.208 RESID 64 (S): CA 57.088 57.088 57.848 -0.760 RESID 64 (S): CB 67.033 67.033 66.149 0.884 RESID 64 (S): H 9.180 9.180 7.937 1.243 RESID 65 (F): N 124.057 124.057 121.098 2.959 RESID 65 (F): HA 5.331 5.331 4.864 0.467 RESID 65 (F): CA 55.961 55.961 57.014 -1.053 RESID 65 (F): CB 36.541 36.541 41.066 -4.525 RESID 65 (F): H 8.393 8.393 8.282 0.111 RESID 66 (H): N 119.715 119.715 123.250 -3.535 RESID 66 (H): HA 4.673 4.673 4.500 0.173 RESID 66 (H): CA 57.298 57.298 57.227 0.071 RESID 66 (H): CB 31.650 31.650 29.978 1.672 RESID 66 (H): H 7.568 7.568 9.109 -1.541 RESID 67 (R): N 122.563 122.563 126.591 -4.028 RESID 67 (R): HA 5.053 5.053 4.133 0.920 RESID 67 (R): CA 54.809 54.809 58.876 -4.066 RESID 67 (R): CB 33.617 33.617 31.629 1.988 RESID 67 (R): H 6.920 6.920 8.462 -1.542 RESID 68 (V): N 127.173 127.173 116.230 10.943 RESID 68 (V): HA 4.456 4.456 4.684 -0.228 RESID 68 (V): CA 62.063 62.063 60.133 1.930 RESID 68 (V): CB 35.492 35.492 35.776 -0.284 RESID 68 (V): H 9.270 9.270 7.596 1.674 RESID 69 (I): N 127.524 127.524 118.738 8.786 RESID 69 (I): HA 5.150 5.150 4.577 0.573 RESID 69 (I): CA 57.698 57.698 60.266 -2.568 RESID 69 (I): CB 40.369 40.369 37.545 2.824 RESID 69 (I): H 8.759 8.759 8.584 0.175 RESID 70 (P): HA 4.325 4.325 4.645 -0.320 RESID 70 (P): CA 63.240 63.240 61.443 1.797 RESID 70 (P): CB 32.028 32.028 31.896 0.132 RESID 71 (G): CA 45.166 45.166 44.966 0.200 RESID 72 (F): N 119.119 119.119 123.093 -3.974 RESID 72 (F): HA 5.124 5.124 4.092 1.032 RESID 72 (F): CA 56.747 56.747 58.997 -2.250 RESID 72 (F): H 8.122 8.122 8.550 -0.428 RESID 73 (M): N 111.346 111.346 123.131 -11.785 RESID 73 (M): HA 5.215 5.215 4.638 0.577 RESID 73 (M): CA 54.949 54.949 58.748 -3.799 RESID 73 (M): CB 34.572 34.572 33.687 0.885 RESID 73 (M): H 8.034 8.034 8.271 -0.237 RESID 74 (C): N 115.076 115.076 109.167 5.909 RESID 74 (C): HA 4.834 4.834 5.028 -0.194 RESID 74 (C): CA 57.075 57.075 58.939 -1.864 RESID 74 (C): CB 30.417 30.417 30.658 -0.241 RESID 74 (C): H 8.451 8.451 7.838 0.613 RESID 75 (Q): N 125.950 125.950 119.248 6.702 RESID 75 (Q): HA 5.154 5.154 5.150 0.004 RESID 75 (Q): CA 54.166 54.166 53.407 0.759 RESID 75 (Q): CB 30.580 30.580 30.316 0.264 RESID 75 (Q): H 9.347 9.347 8.926 0.421 RESID 76 (G): N 109.779 109.779 113.270 -3.491 RESID 76 (G): CA 44.815 44.815 44.444 0.370 RESID 76 (G): H 7.139 7.139 8.406 -1.267 RESID 77 (G): N 105.815 105.815 109.999 -4.184 RESID 77 (G): CA 46.916 46.916 44.155 2.761 RESID 77 (G): H 9.445 9.445 7.734 1.711 RESID 78 (D): N 123.976 123.976 118.582 5.394 RESID 78 (D): HA 4.418 4.418 4.260 0.158 RESID 78 (D): CA 51.877 51.877 54.483 -2.606 RESID 78 (D): H 10.073 10.073 8.530 1.543 RESID 79 (F): N 116.515 116.515 119.751 -3.236 RESID 79 (F): HA 4.982 4.982 4.070 0.912 RESID 79 (F): CA 56.110 56.110 59.673 -3.563 RESID 79 (F): CB 39.314 39.314 38.777 0.537 RESID 79 (F): H 6.746 6.746 8.335 -1.589 RESID 80 (T): N 110.199 110.199 111.411 -1.212 RESID 80 (T): HA 4.682 4.682 3.880 0.802 RESID 80 (T): CA 62.309 62.309 64.675 -2.366 RESID 80 (T): CB 68.403 68.403 68.979 -0.576 RESID 80 (T): H 7.609 7.609 7.951 -0.342 RESID 81 (A): N 126.287 126.287 117.358 8.929 RESID 81 (A): HA 4.510 4.510 4.010 0.500 RESID 81 (A): CA 52.280 52.280 53.844 -1.564 RESID 81 (A): CB 20.818 20.818 20.332 0.486 RESID 81 (A): H 8.807 8.807 7.848 0.959 RESID 82 (G): N 104.706 104.706 107.141 -2.435 RESID 82 (G): CA 46.484 46.484 45.354 1.130 RESID 82 (G): H 7.315 7.315 7.207 0.108 RESID 83 (N): N 112.987 112.987 117.323 -4.336 RESID 83 (N): HA 4.631 4.631 4.202 0.429 RESID 83 (N): CA 51.894 51.894 53.426 -1.532 RESID 83 (N): H 7.339 7.339 8.543 -1.204 RESID 84 (G): N 110.814 110.814 108.276 2.538 RESID 84 (G): CA 45.120 45.120 45.312 -0.193 RESID 84 (G): H 9.683 9.683 7.948 1.735 RESID 85 (T): N 112.311 112.311 114.136 -1.825 RESID 85 (T): HA 4.428 4.428 4.014 0.414 RESID 85 (T): CA 62.541 62.541 62.446 0.095 RESID 85 (T): H 7.957 7.957 8.228 -0.271 RESID 86 (G): N 113.502 113.502 106.338 7.164 RESID 86 (G): CA 45.267 45.267 46.347 -1.080 RESID 86 (G): H 8.749 8.749 8.265 0.484 RESID 87 (G): N 109.717 109.717 108.892 0.825 RESID 87 (G): CA 43.341 43.341 44.264 -0.923 RESID 87 (G): H 8.495 8.495 7.469 1.026 RESID 88 (E): N 118.617 118.617 119.814 -1.197 RESID 88 (E): HA 4.471 4.471 4.080 0.391 RESID 88 (E): CA 56.495 56.495 56.065 0.430 RESID 88 (E): H 6.963 6.963 8.484 -1.521 RESID 89 (S): N 116.042 116.042 114.691 1.351 RESID 89 (S): HA 5.055 5.055 4.240 0.815 RESID 89 (S): CA 57.181 57.181 58.792 -1.611 RESID 89 (S): CB 68.648 68.648 63.894 4.754 RESID 89 (S): H 8.136 8.136 8.337 -0.201 RESID 90 (I): N 112.122 112.122 119.846 -7.724 RESID 90 (I): HA 3.947 3.947 4.385 -0.438 RESID 90 (I): CA 63.782 63.782 60.224 3.558 RESID 90 (I): CB 37.210 37.210 39.800 -2.590 RESID 90 (I): H 8.592 8.592 8.321 0.271 RESID 91 (Y): N 120.066 120.066 120.043 0.023 RESID 91 (Y): HA 4.663 4.663 4.181 0.482 RESID 91 (Y): CA 56.435 56.435 59.740 -3.305 RESID 91 (Y): CB 38.638 38.638 38.314 0.324 RESID 91 (Y): H 7.864 7.864 8.291 -0.427 RESID 92 (G): N 107.306 107.306 108.924 -1.618 RESID 92 (G): CA 44.446 44.446 45.955 -1.509 RESID 92 (G): H 7.268 7.268 7.517 -0.249 RESID 93 (A): N 124.504 124.504 119.502 5.002 RESID 93 (A): HA 4.243 4.243 4.036 0.207 RESID 93 (A): CA 54.687 54.687 52.018 2.669 RESID 93 (A): H 8.544 8.544 8.097 0.447 RESID 94 (K): N 113.707 113.707 119.075 -5.368 RESID 94 (K): HA 5.350 5.350 4.649 0.701 RESID 94 (K): CA 54.787 54.787 55.786 -0.999 RESID 94 (K): CB 35.549 35.549 34.548 1.001 RESID 94 (K): H 7.951 7.951 7.867 0.084 RESID 95 (F): N 116.805 116.805 119.475 -2.670 RESID 95 (F): HA 5.069 5.069 4.735 0.334 RESID 95 (F): CA 55.568 55.568 57.324 -1.756 RESID 95 (F): CB 42.117 42.117 39.691 2.426 RESID 95 (F): H 9.117 9.117 8.342 0.775 RESID 96 (A): N 122.182 122.182 121.470 0.712 RESID 96 (A): HA 3.810 3.810 4.610 -0.800 RESID 96 (A): CA 52.337 52.337 49.600 2.737 RESID 96 (A): CB 19.438 19.438 20.766 -1.328 RESID 96 (A): H 8.426 8.426 7.692 0.734 RESID 97 (D): N 119.569 119.569 120.647 -1.078 RESID 97 (D): HA 4.243 4.243 4.833 -0.590 RESID 97 (D): CA 54.666 54.666 53.574 1.092 RESID 97 (D): CB 41.020 41.020 41.918 -0.898 RESID 97 (D): H 8.863 8.863 8.620 0.243 RESID 98 (E): N 131.204 131.204 121.605 9.599 RESID 98 (E): HA 3.821 3.821 4.624 -0.803 RESID 98 (E): CA 60.439 60.439 56.367 4.072 RESID 98 (E): CB 31.955 31.955 30.430 1.524 RESID 98 (E): H 9.329 9.329 8.774 0.555 RESID 99 (N): N 106.625 106.625 121.068 -14.443 RESID 99 (N): HA 4.153 4.153 4.603 -0.450 RESID 99 (N): CA 52.911 52.911 54.331 -1.420 RESID 99 (N): CB 39.458 39.458 38.799 0.659 RESID 99 (N): H 7.025 7.025 8.796 -1.771 RESID 100 (F): N 113.258 113.258 119.349 -6.091 RESID 100 (F): HA 5.970 5.970 4.414 1.556 RESID 100 (F): CA 55.865 55.865 58.955 -3.090 RESID 100 (F): CB 38.809 38.809 39.575 -0.766 RESID 100 (F): H 8.390 8.390 7.889 0.501 RESID 101 (I): N 120.720 120.720 122.564 -1.844 RESID 101 (I): HA 3.570 3.570 4.457 -0.887 RESID 101 (I): CA 65.420 65.420 60.355 5.065 RESID 101 (I): CB 38.582 38.582 38.471 0.111 RESID 101 (I): H 8.165 8.165 8.396 -0.231 RESID 102 (K): N 116.404 116.404 120.430 -4.026 RESID 102 (K): HA 4.400 4.400 4.000 0.400 RESID 102 (K): CA 54.831 54.831 57.455 -2.624 RESID 102 (K): CB 32.079 32.079 32.348 -0.269 RESID 102 (K): H 8.371 8.371 7.815 0.556 RESID 103 (K): N 119.481 119.481 119.063 0.418 RESID 103 (K): HA 4.636 4.636 4.056 0.581 RESID 103 (K): CA 54.353 54.353 55.318 -0.965 RESID 103 (K): CB 34.482 34.482 32.371 2.111 RESID 103 (K): H 8.164 8.164 7.491 0.673 RESID 104 (H): N 122.337 122.337 120.374 1.963 RESID 104 (H): HA 4.380 4.380 4.582 -0.202 RESID 104 (H): CA 56.919 56.919 55.576 1.343 RESID 104 (H): CB 25.959 25.959 31.050 -5.091 RESID 104 (H): H 10.659 10.659 8.161 2.498 RESID 105 (T): N 110.537 110.537 119.758 -9.221 RESID 105 (T): HA 4.011 4.011 4.532 -0.520 RESID 105 (T): CA 63.274 63.274 61.141 2.133 RESID 105 (T): CB 69.557 69.557 67.931 1.626 RESID 105 (T): H 7.365 7.365 9.001 -1.636 RESID 106 (G): N 107.453 107.453 113.974 -6.521 RESID 106 (G): CA 45.888 45.888 47.693 -1.805 RESID 106 (G): H 7.458 7.458 7.889 -0.431 RESID 107 (P): HA 3.800 3.800 3.713 0.087 RESID 107 (P): CA 62.597 62.597 62.278 0.319 RESID 108 (G): CA 45.233 45.233 44.744 0.489 RESID 109 (I): N 122.328 122.328 123.188 -0.860 RESID 109 (I): HA 3.999 3.999 3.753 0.246 RESID 109 (I): CA 59.490 59.490 61.796 -2.306 RESID 109 (I): H 6.757 6.757 8.338 -1.581 RESID 110 (L): N 128.166 128.166 120.651 7.515 RESID 110 (L): HA 4.962 4.962 4.569 0.393 RESID 110 (L): CA 53.455 53.455 52.179 1.276 RESID 110 (L): CB 42.714 42.714 42.632 0.082 RESID 110 (L): H 7.724 7.724 7.276 0.448 RESID 111 (S): N 117.962 117.962 121.226 -3.264 RESID 111 (S): HA 5.363 5.363 4.627 0.736 RESID 111 (S): CA 54.986 54.986 56.951 -1.965 RESID 111 (S): CB 65.356 65.356 63.005 2.351 RESID 111 (S): H 8.367 8.367 7.951 0.416 RESID 112 (M): N 123.445 123.445 120.528 2.917 RESID 112 (M): HA 5.275 5.275 5.000 0.275 RESID 112 (M): CA 54.014 54.014 54.175 -0.161 RESID 112 (M): CB 31.138 31.138 34.865 -3.727 RESID 112 (M): H 8.653 8.653 7.908 0.745 RESID 113 (A): N 126.755 126.755 128.556 -1.801 RESID 113 (A): HA 4.220 4.220 4.543 -0.323 RESID 113 (A): CA 51.581 51.581 52.352 -0.771 RESID 113 (A): CB 19.443 19.443 20.221 -0.778 RESID 113 (A): H 8.000 8.000 8.844 -0.844 RESID 114 (N): N 114.010 114.010 121.627 -7.617 RESID 114 (N): HA 4.580 4.580 4.997 -0.417 RESID 114 (N): CA 54.074 54.074 54.071 0.003 RESID 114 (N): CB 40.572 40.572 39.950 0.622 RESID 114 (N): H 8.213 8.213 8.833 -0.620 RESID 115 (A): N 123.530 123.530 122.944 0.586 RESID 115 (A): HA 4.825 4.825 4.423 0.402 RESID 115 (A): CA 50.485 50.485 52.323 -1.838 RESID 115 (A): CB 19.271 19.271 20.384 -1.113 RESID 115 (A): H 8.798 8.798 8.040 0.758 RESID 116 (G): N 109.069 109.069 111.283 -2.214 RESID 116 (G): CA 43.576 43.576 46.812 -3.236 RESID 116 (G): H 8.029 8.029 8.724 -0.695 RESID 117 (P): HA 4.328 4.328 4.556 -0.228 RESID 117 (P): CA 63.971 63.971 61.662 2.309 RESID 118 (N): HA 4.022 4.022 4.798 -0.776 RESID 118 (N): CA 54.392 54.392 53.193 1.199 RESID 118 (N): CB 36.962 36.962 39.107 -2.145 RESID 119 (T): N 110.228 110.228 111.519 -1.291 RESID 119 (T): HA 4.453 4.453 3.980 0.473 RESID 119 (T): CA 60.187 60.187 63.396 -3.209 RESID 119 (T): CB 68.919 68.919 68.191 0.728 RESID 119 (T): H 10.198 10.198 8.512 1.686 RESID 120 (N): N 120.325 120.325 117.561 2.764 RESID 120 (N): HA 4.189 4.189 4.693 -0.504 RESID 120 (N): CA 55.899 55.899 52.320 3.579 RESID 120 (N): CB 39.417 39.417 40.902 -1.485 RESID 120 (N): H 7.286 7.286 7.981 -0.695 RESID 121 (G): N 111.023 111.023 114.906 -3.883 RESID 121 (G): CA 45.676 45.676 44.711 0.965 RESID 121 (G): H 9.108 9.108 8.391 0.717 RESID 122 (S): N 117.480 117.480 119.040 -1.560 RESID 122 (S): HA 4.731 4.731 4.771 -0.040 RESID 122 (S): CA 57.725 57.725 57.287 0.438 RESID 122 (S): H 8.781 8.781 8.084 0.697 RESID 123 (Q): N 124.321 124.321 123.282 1.039 RESID 123 (Q): HA 5.264 5.264 3.998 1.266 RESID 123 (Q): CA 57.497 57.497 58.244 -0.747 RESID 123 (Q): CB 32.458 32.458 29.040 3.418 RESID 123 (Q): H 8.355 8.355 8.666 -0.311 RESID 124 (F): N 117.848 117.848 118.853 -1.005 RESID 124 (F): HA 5.691 5.691 4.601 1.090 RESID 124 (F): CA 55.477 55.477 58.369 -2.892 RESID 124 (F): CB 43.363 43.363 39.869 3.494 RESID 124 (F): H 7.912 7.912 8.066 -0.154 RESID 125 (F): N 116.631 116.631 118.009 -1.378 RESID 125 (F): HA 5.623 5.623 5.353 0.270 RESID 125 (F): CA 54.168 54.168 55.670 -1.502 RESID 125 (F): CB 42.562 42.562 42.541 0.021 RESID 125 (F): H 9.834 9.834 7.876 1.958 RESID 126 (I): N 118.431 118.431 115.875 2.556 RESID 126 (I): HA 4.790 4.790 5.340 -0.550 RESID 126 (I): CA 60.449 60.449 58.582 1.867 RESID 126 (I): CB 39.959 39.959 41.733 -1.774 RESID 126 (I): H 8.970 8.970 8.003 0.967 RESID 127 (C): N 125.611 125.611 117.642 7.969 RESID 127 (C): HA 4.680 4.680 4.893 -0.213 RESID 127 (C): CA 60.653 60.653 57.831 2.822 RESID 127 (C): CB 28.853 28.853 31.317 -2.464 RESID 127 (C): H 9.444 9.444 8.704 0.740 RESID 128 (T): N 115.119 115.119 122.017 -6.898 RESID 128 (T): HA 4.321 4.321 5.004 -0.683 RESID 128 (T): CA 60.918 60.918 60.220 0.698 RESID 128 (T): CB 66.905 66.905 71.732 -4.827 RESID 128 (T): H 8.977 8.977 9.154 -0.177 RESID 129 (A): N 123.047 123.047 128.461 -5.414 RESID 129 (A): HA 4.370 4.370 4.378 -0.008 RESID 129 (A): CA 50.621 50.621 51.399 -0.778 RESID 129 (A): CB 22.683 22.683 19.002 3.681 RESID 129 (A): H 7.635 7.635 8.769 -1.134 RESID 130 (K): N 120.192 120.192 120.718 -0.526 RESID 130 (K): HA 3.790 3.790 4.457 -0.667 RESID 130 (K): CA 58.081 58.081 55.745 2.336 RESID 130 (K): CB 32.873 32.873 34.620 -1.747 RESID 130 (K): H 8.688 8.688 7.326 1.362 RESID 131 (T): N 118.966 118.966 114.101 4.865 RESID 131 (T): HA 3.679 3.679 4.200 -0.521 RESID 131 (T): CA 57.133 57.133 62.233 -5.100 RESID 131 (T): CB 68.850 68.850 69.164 -0.314 RESID 131 (T): H 7.301 7.301 8.294 -0.993 RESID 132 (E): N 124.987 124.987 119.822 5.165 RESID 132 (E): HA 4.117 4.117 3.266 0.851 RESID 132 (E): CA 59.307 59.307 53.778 5.529 RESID 132 (E): CB 29.049 29.049 29.715 -0.666 RESID 132 (E): H 9.183 9.183 8.111 1.072 RESID 133 (W): N 117.798 117.798 127.555 -9.757 RESID 133 (W): HA 3.398 3.398 4.211 -0.813 RESID 133 (W): CA 58.902 58.902 60.433 -1.531 RESID 133 (W): CB 27.073 27.073 29.812 -2.739 RESID 133 (W): H 7.267 7.267 7.855 -0.588 RESID 134 (L): N 119.789 119.789 118.594 1.195 RESID 134 (L): HA 4.218 4.218 4.153 0.065 RESID 134 (L): CA 54.794 54.794 56.484 -1.690 RESID 134 (L): CB 39.144 39.144 41.084 -1.940 RESID 134 (L): H 6.994 6.994 8.053 -1.059 RESID 135 (D): N 122.293 122.293 118.794 3.499 RESID 135 (D): HA 5.135 5.135 4.773 0.362 RESID 135 (D): CA 55.914 55.914 53.029 2.885 RESID 135 (D): CB 39.594 39.594 39.471 0.123 RESID 135 (D): H 7.630 7.630 6.771 0.859 RESID 136 (G): N 110.616 110.616 109.127 1.489 RESID 136 (G): CA 45.061 45.061 46.723 -1.662 RESID 136 (G): H 9.316 9.316 7.327 1.989 RESID 137 (K): N 114.952 114.952 123.885 -8.933 RESID 137 (K): HA 4.138 4.138 4.293 -0.155 RESID 137 (K): CA 56.083 56.083 56.294 -0.211 RESID 137 (K): H 7.650 7.650 7.428 0.222 RESID 138 (H): N 119.090 119.090 118.082 1.008 RESID 138 (H): CA 54.594 54.594 57.230 -2.636 RESID 138 (H): CB 31.953 31.953 29.689 2.264 RESID 138 (H): H 7.610 7.610 8.316 -0.706 RESID 139 (V): N 125.400 125.400 115.457 9.943 RESID 139 (V): HA 3.290 3.290 3.850 -0.560 RESID 139 (V): CA 63.945 63.945 62.185 1.760 RESID 139 (V): CB 31.620 31.620 29.417 2.203 RESID 139 (V): H 8.520 8.520 7.969 0.551 RESID 140 (V): N 133.172 133.172 119.271 13.901 RESID 140 (V): HA 4.270 4.270 4.292 -0.022 RESID 140 (V): CA 63.007 63.007 63.662 -0.655 RESID 140 (V): CB 31.519 31.519 32.369 -0.850 RESID 140 (V): H 9.754 9.754 8.076 1.678 RESID 141 (F): N 120.233 120.233 121.074 -0.841 RESID 141 (F): HA 5.381 5.381 5.169 0.212 RESID 141 (F): CA 55.965 55.965 55.535 0.430 RESID 141 (F): CB 42.386 42.386 42.742 -0.356 RESID 141 (F): H 7.995 7.995 8.032 -0.037 RESID 142 (G): N 111.971 111.971 107.150 4.821 RESID 142 (G): CA 46.112 46.112 43.968 2.144 RESID 142 (G): H 7.080 7.080 7.742 -0.662 RESID 143 (Q): N 113.946 113.946 116.445 -2.499 RESID 143 (Q): HA 5.004 5.004 4.825 0.179 RESID 143 (Q): CA 53.756 53.756 55.870 -2.114 RESID 143 (Q): H 8.279 8.279 6.828 1.451 RESID 144 (V): N 124.876 124.876 116.333 8.543 RESID 144 (V): HA 3.939 3.939 4.529 -0.590 RESID 144 (V): CA 64.212 64.212 60.900 3.312 RESID 144 (V): CB 32.481 32.481 36.057 -3.576 RESID 144 (V): H 9.252 9.252 7.969 1.283 RESID 145 (V): N 121.603 121.603 120.903 0.700 RESID 145 (V): HA 4.604 4.604 4.091 0.513 RESID 145 (V): CA 61.560 61.560 62.232 -0.672 RESID 145 (V): CB 33.130 33.130 32.535 0.595 RESID 145 (V): H 9.148 9.148 8.699 0.449 RESID 146 (E): N 120.880 120.880 123.987 -3.107 RESID 146 (E): HA 4.686 4.686 4.593 0.093 RESID 146 (E): CA 56.387 56.387 56.279 0.108 RESID 146 (E): CB 33.504 33.504 30.606 2.898 RESID 146 (E): H 7.928 7.928 8.463 -0.534 RESID 147 (G): N 109.744 109.744 108.467 1.277 RESID 147 (G): CA 46.371 46.371 44.203 2.168 RESID 147 (G): H 8.838 8.838 7.631 1.207 RESID 148 (M): N 121.862 121.862 117.906 3.956 RESID 148 (M): HA 4.578 4.578 4.297 0.281 RESID 148 (M): CA 56.565 56.565 56.316 0.249 RESID 148 (M): H 8.979 8.979 8.552 0.427 RESID 149 (D): N 117.301 117.301 120.227 -2.926 RESID 149 (D): HA 4.316 4.316 4.311 0.005 RESID 149 (D): CA 57.010 57.010 57.629 -0.619 RESID 149 (D): CB 39.035 39.035 40.241 -1.206 RESID 149 (D): H 9.210 9.210 8.058 1.152 RESID 150 (V): N 125.069 125.069 118.576 6.493 RESID 150 (V): HA 3.684 3.684 3.908 -0.224 RESID 150 (V): CA 65.514 65.514 65.372 0.142 RESID 150 (V): CB 31.120 31.120 30.975 0.145 RESID 150 (V): H 7.607 7.607 8.187 -0.580 RESID 151 (V): N 119.588 119.588 120.277 -0.689 RESID 151 (V): HA 3.411 3.411 3.985 -0.574 RESID 151 (V): CA 67.164 67.164 64.107 3.057 RESID 151 (V): CB 30.889 30.889 32.129 -1.240 RESID 151 (V): H 7.363 7.363 7.268 0.095 RESID 152 (K): N 117.662 117.662 121.766 -4.104 RESID 152 (K): HA 4.198 4.198 3.633 0.565 RESID 152 (K): CA 58.629 58.629 60.592 -1.963 RESID 152 (K): CB 31.089 31.089 32.190 -1.101 RESID 152 (K): H 8.279 8.279 8.594 -0.315 RESID 153 (A): N 123.315 123.315 120.579 2.736 RESID 153 (A): HA 4.130 4.130 4.038 0.092 RESID 153 (A): CA 55.346 55.346 55.228 0.118 RESID 153 (A): CB 17.569 17.569 18.505 -0.936 RESID 153 (A): H 7.664 7.664 7.477 0.187 RESID 154 (I): N 120.371 120.371 120.223 0.148 RESID 154 (I): HA 3.521 3.521 3.989 -0.468 RESID 154 (I): CA 65.190 65.190 64.063 1.127 RESID 154 (I): CB 37.982 37.982 37.028 0.954 RESID 154 (I): H 7.989 7.989 7.547 0.442 RESID 155 (E): N 119.367 119.367 118.001 1.366 RESID 155 (E): HA 3.584 3.584 3.780 -0.196 RESID 155 (E): CA 59.625 59.625 60.212 -0.587 RESID 155 (E): CB 30.922 30.922 29.418 1.504 RESID 155 (E): H 8.423 8.423 7.731 0.692 RESID 156 (K): N 114.011 114.011 120.517 -6.506 RESID 156 (K): HA 4.105 4.105 4.084 0.021 RESID 156 (K): CA 58.383 58.383 58.848 -0.465 RESID 156 (K): CB 32.791 32.791 32.796 -0.005 RESID 156 (K): H 7.310 7.310 7.512 -0.202 RESID 157 (V): N 109.681 109.681 119.606 -9.925 RESID 157 (V): HA 4.841 4.841 3.927 0.914 RESID 157 (V): CA 60.325 60.325 65.278 -4.953 RESID 157 (V): CB 31.720 31.720 31.668 0.052 RESID 157 (V): H 7.770 7.770 8.309 -0.539 RESID 158 (G): N 107.458 107.458 103.248 4.210 RESID 158 (G): CA 44.331 44.331 44.831 -0.499 RESID 158 (G): H 7.670 7.670 7.635 0.035 RESID 159 (S): N 109.688 109.688 115.078 -5.390 RESID 159 (S): HA 4.825 4.825 4.551 0.274 RESID 159 (S): CA 57.999 57.999 57.836 0.163 RESID 159 (S): H 8.157 8.157 7.533 0.624 RESID 160 (S): N 117.254 117.254 113.094 4.160 RESID 160 (S): HA 4.307 4.307 4.621 -0.314 RESID 160 (S): CA 62.054 62.054 57.315 4.739 RESID 160 (S): CB 62.590 62.590 65.458 -2.868 RESID 160 (S): H 9.236 9.236 7.982 1.254 RESID 161 (S): N 112.921 112.921 117.286 -4.365 RESID 161 (S): HA 4.460 4.460 4.204 0.256 RESID 161 (S): CA 59.109 59.109 61.671 -2.562 RESID 161 (S): CB 64.508 64.508 63.045 1.463 RESID 161 (S): H 7.984 7.984 8.849 -0.865 RESID 162 (G): N 113.398 113.398 108.356 5.042 RESID 162 (G): CA 44.653 44.653 46.803 -2.150 RESID 162 (G): H 8.134 8.134 7.854 0.280 RESID 163 (R): N 119.560 119.560 119.191 0.369 RESID 163 (R): HA 4.400 4.400 3.957 0.443 RESID 163 (R): CA 56.842 56.842 56.057 0.785 RESID 163 (R): H 7.347 7.347 8.122 -0.775 RESID 164 (T): N 115.715 115.715 113.200 2.515 RESID 164 (T): HA 5.132 5.132 4.687 0.445 RESID 164 (T): CA 59.491 59.491 60.022 -0.531 RESID 164 (T): CB 70.652 70.652 71.775 -1.123 RESID 164 (T): H 8.752 8.752 7.652 1.100 RESID 165 (A): N 125.138 125.138 122.290 2.848 RESID 165 (A): HA 4.240 4.240 4.598 -0.358 RESID 165 (A): CA 53.464 53.464 51.469 1.995 RESID 165 (A): CB 19.776 19.776 20.183 -0.408 RESID 165 (A): H 9.426 9.426 8.457 0.970 RESID 166 (K): N 112.607 112.607 124.075 -11.468 RESID 166 (K): HA 4.504 4.504 4.165 0.339 RESID 166 (K): CA 53.398 53.398 58.597 -5.199 RESID 166 (K): CB 38.560 38.560 32.811 5.749 RESID 166 (K): H 7.267 7.267 8.254 -0.987 RESID 167 (K): N 120.513 120.513 118.080 2.433 RESID 167 (K): HA 4.061 4.061 4.483 -0.422 RESID 167 (K): CA 57.855 57.855 54.821 3.034 RESID 167 (K): CB 32.998 32.998 34.363 -1.365 RESID 167 (K): H 8.713 8.713 7.753 0.960 RESID 168 (V): N 132.743 132.743 120.618 12.125 RESID 168 (V): HA 4.884 4.884 4.024 0.860 RESID 168 (V): CA 62.093 62.093 62.853 -0.760 RESID 168 (V): CB 33.166 33.166 32.233 0.933 RESID 168 (V): H 9.300 9.300 8.367 0.933 RESID 169 (V): N 127.043 127.043 125.137 1.906 RESID 169 (V): HA 4.527 4.527 5.062 -0.535 RESID 169 (V): CA 61.389 61.389 60.950 0.439 RESID 169 (V): CB 36.611 36.611 33.719 2.892 RESID 169 (V): H 8.498 8.498 8.400 0.098 RESID 170 (V): N 127.030 127.030 125.497 1.533 RESID 170 (V): HA 4.150 4.150 4.939 -0.789 RESID 170 (V): CA 61.342 61.342 60.113 1.229 RESID 170 (V): CB 29.876 29.876 36.872 -6.996 RESID 170 (V): H 8.654 8.654 7.921 0.733 RESID 171 (E): N 131.339 131.339 122.891 8.448 RESID 171 (E): HA 4.130 4.130 4.846 -0.716 RESID 171 (E): CA 57.890 57.890 55.797 2.094 RESID 171 (E): CB 29.594 29.594 29.230 0.364 RESID 171 (E): H 8.799 8.799 8.363 0.436 RESID 172 (D): N 112.112 112.112 126.509 -14.397 RESID 172 (D): HA 4.869 4.869 4.509 0.360 RESID 172 (D): CA 52.927 52.927 56.238 -3.311 RESID 172 (D): CB 43.913 43.913 41.521 2.392 RESID 172 (D): H 8.134 8.134 8.492 -0.358 RESID 173 (C): N 115.570 115.570 114.300 1.270 RESID 173 (C): HA 4.709 4.709 4.582 0.127 RESID 173 (C): CA 55.263 55.263 59.142 -3.880 RESID 173 (C): CB 31.551 31.551 30.201 1.349 RESID 173 (C): H 8.819 8.819 7.381 1.438 RESID 174 (G): N 103.485 103.485 108.065 -4.580 RESID 174 (G): CA 45.524 45.524 41.807 3.717 RESID 174 (G): H 6.757 6.757 8.527 -1.770 RESID 175 (Q): N 121.005 121.005 118.590 2.415 RESID 175 (Q): HA 5.044 5.044 4.204 0.840 RESID 175 (Q): CA 54.865 54.865 55.883 -1.018 RESID 175 (Q): H 9.149 9.149 7.123 2.026 RESID 176 (L): N 127.098 127.098 121.686 5.412 RESID 176 (L): HA 4.579 4.579 4.595 -0.016 RESID 176 (L): CA 55.403 55.403 53.323 2.080 RESID 176 (L): CB 43.872 43.872 43.919 -0.047 RESID 176 (L): H 9.093 9.093 8.300 0.793 RESID 177 (S): N 120.707 120.707 122.768 -2.061 RESID 177 (S): HA 4.270 4.270 4.460 -0.190 RESID 177 (S): CA 60.298 60.298 59.655 0.643 RESID 177 (S): CB 64.203 64.203 63.912 0.291 RESID 177 (S): H 8.238 8.238 8.666 -0.428 N HA C CA CB H RESID 3 (T): 1.766 ----- ----- 0.266 0.005 0.349 RESID 7 (P): ----- -0.116 ----- -0.252 0.689 ----- RESID 8 (N): ----- ----- ----- -2.551 -0.429 ----- RESID 9 (P): ----- 0.361 ----- 1.460 0.824 ----- RESID 10 (R): ----- 1.240 ----- -1.156 2.020 ----- RESID 11 (V): -4.153 0.877 ----- -3.031 0.485 1.015 RESID 12 (F): -7.011 1.228 ----- 0.168 1.070 0.724 RESID 13 (F): -7.322 0.068 ----- -1.896 1.966 1.550 RESID 14 (D): 5.879 0.612 ----- 2.042 -2.682 0.367 RESID 15 (M): -3.838 0.802 ----- -2.761 -2.450 0.377 RESID 16 (S): -2.736 -0.047 ----- -1.059 -1.044 1.731 RESID 17 (V): 1.113 0.073 ----- 0.089 -0.719 0.288 RESID 18 (G): 13.819 ----- ----- 5.536 ----- 0.973 RESID 19 (G): -9.652 ----- ----- -1.824 ----- 0.336 RESID 20 (Q): 2.424 ----- ----- -3.552 ----- -0.842 RESID 21 (P): ----- -0.573 ----- 3.688 0.538 ----- RESID 22 (A): ----- 0.508 ----- -1.203 1.441 ----- RESID 23 (G): -7.577 ----- ----- -1.242 ----- -1.031 RESID 24 (R): 1.654 1.207 ----- -1.744 ----- 0.484 RESID 25 (I): 6.888 0.026 ----- 0.085 0.987 1.211 RESID 26 (V): 3.470 0.576 ----- -0.067 -0.738 0.660 RESID 27 (M): 0.607 0.050 ----- -0.101 2.188 1.447 RESID 28 (E): -1.790 0.125 ----- -1.073 -1.262 0.040 RESID 29 (L): -0.174 0.310 ----- -1.569 -0.484 0.147 RESID 30 (F): -0.528 0.498 ----- -3.763 -4.894 1.338 RESID 31 (A): 6.827 -0.671 ----- 3.736 -1.262 0.738 RESID 32 (D): -12.840 -0.236 ----- -1.431 -1.333 -0.393 RESID 33 (T): 3.753 0.279 ----- 0.495 2.919 -0.687 RESID 34 (T): -2.843 0.344 ----- -7.289 0.307 0.444 RESID 35 (P): ----- -0.533 ----- 5.586 -1.391 ----- RESID 36 (R): ----- -0.347 ----- 2.060 -1.161 ----- RESID 37 (T): 10.591 -0.200 ----- 2.209 1.580 1.697 RESID 38 (A): 3.254 0.042 ----- -0.903 0.504 1.108 RESID 39 (E): -2.965 0.350 ----- -1.580 -0.574 -0.034 RESID 40 (N): -2.388 -0.332 ----- 0.464 1.597 -0.861 RESID 41 (F): -2.277 0.044 ----- 1.011 1.260 -0.711 RESID 42 (R): -0.810 -0.599 ----- 0.980 0.001 1.412 RESID 43 (A): -4.878 0.311 ----- -1.332 -0.495 -0.189 RESID 44 (L): 2.166 -0.327 ----- -0.807 -0.403 -0.566 RESID 45 (C): 1.743 -0.590 ----- 2.459 -0.302 0.423 RESID 46 (T): -3.087 0.403 ----- -2.823 0.459 -0.625 RESID 47 (G): 5.042 ----- ----- -2.436 ----- -0.090 RESID 48 (E): -5.396 0.214 ----- 1.164 ----- -0.594 RESID 49 (K): 0.514 0.302 ----- -3.649 -1.595 1.710 RESID 50 (G): 0.141 ----- ----- 0.715 ----- -0.977 RESID 51 (T): 7.396 0.015 ----- 1.618 ----- 1.310 RESID 52 (G): 1.284 ----- ----- -2.086 ----- 0.133 RESID 53 (R): 1.638 -0.110 ----- 3.100 ----- 2.323 RESID 54 (S): -5.212 0.143 ----- -1.022 0.819 0.462 RESID 55 (G): 3.510 ----- ----- -0.523 ----- 0.022 RESID 56 (K): -1.859 ----- ----- -3.231 ----- 0.234 RESID 57 (P): ----- -0.452 ----- 2.431 -0.986 ----- RESID 58 (L): ----- -0.617 ----- -2.233 -3.213 ----- RESID 59 (H): -2.344 0.461 ----- -4.583 4.827 -1.867 RESID 60 (Y): -2.765 -0.228 ----- -0.592 -0.831 -0.014 RESID 61 (K): 0.825 -0.460 ----- -0.169 -0.969 -2.526 RESID 62 (D): 5.825 -0.332 ----- 1.300 -1.672 1.173 RESID 63 (S): 3.273 0.481 ----- -1.293 3.899 -0.358 RESID 64 (S): 0.256 1.208 ----- -0.760 0.884 1.243 RESID 65 (F): 2.959 0.467 ----- -1.053 -4.525 0.111 RESID 66 (H): -3.535 0.173 ----- 0.071 1.672 -1.541 RESID 67 (R): -4.028 0.920 ----- -4.066 1.988 -1.542 RESID 68 (V): 10.943 -0.228 ----- 1.930 -0.284 1.674 RESID 69 (I): 8.786 0.573 ----- -2.568 2.824 0.175 RESID 70 (P): ----- -0.320 ----- 1.797 0.132 ----- RESID 71 (G): ----- ----- ----- 0.200 ----- ----- RESID 72 (F): -3.974 1.032 ----- -2.250 ----- -0.428 RESID 73 (M): -11.785 0.577 ----- -3.799 0.885 -0.237 RESID 74 (C): 5.909 -0.194 ----- -1.864 -0.241 0.613 RESID 75 (Q): 6.702 0.004 ----- 0.759 0.264 0.421 RESID 76 (G): -3.491 ----- ----- 0.370 ----- -1.267 RESID 77 (G): -4.184 ----- ----- 2.761 ----- 1.711 RESID 78 (D): 5.394 0.158 ----- -2.606 ----- 1.543 RESID 79 (F): -3.236 0.912 ----- -3.563 0.537 -1.589 RESID 80 (T): -1.212 0.802 ----- -2.366 -0.576 -0.342 RESID 81 (A): 8.929 0.500 ----- -1.564 0.486 0.959 RESID 82 (G): -2.435 ----- ----- 1.130 ----- 0.108 RESID 83 (N): -4.336 0.429 ----- -1.532 ----- -1.204 RESID 84 (G): 2.538 ----- ----- -0.193 ----- 1.735 RESID 85 (T): -1.825 0.414 ----- 0.095 ----- -0.271 RESID 86 (G): 7.164 ----- ----- -1.080 ----- 0.484 RESID 87 (G): 0.825 ----- ----- -0.923 ----- 1.026 RESID 88 (E): -1.197 0.391 ----- 0.430 ----- -1.521 RESID 89 (S): 1.351 0.815 ----- -1.611 4.754 -0.201 RESID 90 (I): -7.724 -0.438 ----- 3.558 -2.590 0.271 RESID 91 (Y): 0.023 0.482 ----- -3.305 0.324 -0.427 RESID 92 (G): -1.618 ----- ----- -1.509 ----- -0.249 RESID 93 (A): 5.002 0.207 ----- 2.669 ----- 0.447 RESID 94 (K): -5.368 0.701 ----- -0.999 1.001 0.084 RESID 95 (F): -2.670 0.334 ----- -1.756 2.426 0.775 RESID 96 (A): 0.712 -0.800 ----- 2.737 -1.328 0.734 RESID 97 (D): -1.078 -0.590 ----- 1.092 -0.898 0.243 RESID 98 (E): 9.599 -0.803 ----- 4.072 1.524 0.555 RESID 99 (N): -14.443 -0.450 ----- -1.420 0.659 -1.771 RESID 100 (F): -6.091 1.556 ----- -3.090 -0.766 0.501 RESID 101 (I): -1.844 -0.887 ----- 5.065 0.111 -0.231 RESID 102 (K): -4.026 0.400 ----- -2.624 -0.269 0.556 RESID 103 (K): 0.418 0.581 ----- -0.965 2.111 0.673 RESID 104 (H): 1.963 -0.202 ----- 1.343 -5.091 2.498 RESID 105 (T): -9.221 -0.520 ----- 2.133 1.626 -1.636 RESID 106 (G): -6.521 ----- ----- -1.805 ----- -0.431 RESID 107 (P): ----- 0.087 ----- 0.319 ----- ----- RESID 108 (G): ----- ----- ----- 0.489 ----- ----- RESID 109 (I): -0.860 0.246 ----- -2.306 ----- -1.581 RESID 110 (L): 7.515 0.393 ----- 1.276 0.082 0.448 RESID 111 (S): -3.264 0.736 ----- -1.965 2.351 0.416 RESID 112 (M): 2.917 0.275 ----- -0.161 -3.727 0.745 RESID 113 (A): -1.801 -0.323 ----- -0.771 -0.778 -0.844 RESID 114 (N): -7.617 -0.417 ----- 0.003 0.622 -0.620 RESID 115 (A): 0.586 0.402 ----- -1.838 -1.113 0.758 RESID 116 (G): -2.214 ----- ----- -3.236 ----- -0.695 RESID 117 (P): ----- -0.228 ----- 2.309 ----- ----- RESID 118 (N): ----- -0.776 ----- 1.199 -2.145 ----- RESID 119 (T): -1.291 0.473 ----- -3.209 0.728 1.686 RESID 120 (N): 2.764 -0.504 ----- 3.579 -1.485 -0.695 RESID 121 (G): -3.883 ----- ----- 0.965 ----- 0.717 RESID 122 (S): -1.560 -0.040 ----- 0.438 ----- 0.697 RESID 123 (Q): 1.039 1.266 ----- -0.747 3.418 -0.311 RESID 124 (F): -1.005 1.090 ----- -2.892 3.494 -0.154 RESID 125 (F): -1.378 0.270 ----- -1.502 0.021 1.958 RESID 126 (I): 2.556 -0.550 ----- 1.867 -1.774 0.967 RESID 127 (C): 7.969 -0.213 ----- 2.822 -2.464 0.740 RESID 128 (T): -6.898 -0.683 ----- 0.698 -4.827 -0.177 RESID 129 (A): -5.414 -0.008 ----- -0.778 3.681 -1.134 RESID 130 (K): -0.526 -0.667 ----- 2.336 -1.747 1.362 RESID 131 (T): 4.865 -0.521 ----- -5.100 -0.314 -0.993 RESID 132 (E): 5.165 0.851 ----- 5.529 -0.666 1.072 RESID 133 (W): -9.757 -0.813 ----- -1.531 -2.739 -0.588 RESID 134 (L): 1.195 0.065 ----- -1.690 -1.940 -1.059 RESID 135 (D): 3.499 0.362 ----- 2.885 0.123 0.859 RESID 136 (G): 1.489 ----- ----- -1.662 ----- 1.989 RESID 137 (K): -8.933 -0.155 ----- -0.211 ----- 0.222 RESID 138 (H): 1.008 ----- ----- -2.636 2.264 -0.706 RESID 139 (V): 9.943 -0.560 ----- 1.760 2.203 0.551 RESID 140 (V): 13.901 -0.022 ----- -0.655 -0.850 1.678 RESID 141 (F): -0.841 0.212 ----- 0.430 -0.356 -0.037 RESID 142 (G): 4.821 ----- ----- 2.144 ----- -0.662 RESID 143 (Q): -2.499 0.179 ----- -2.114 ----- 1.451 RESID 144 (V): 8.543 -0.590 ----- 3.312 -3.576 1.283 RESID 145 (V): 0.700 0.513 ----- -0.672 0.595 0.449 RESID 146 (E): -3.107 0.093 ----- 0.108 2.898 -0.534 RESID 147 (G): 1.277 ----- ----- 2.168 ----- 1.207 RESID 148 (M): 3.956 0.281 ----- 0.249 ----- 0.427 RESID 149 (D): -2.926 0.005 ----- -0.619 -1.206 1.152 RESID 150 (V): 6.493 -0.224 ----- 0.142 0.145 -0.580 RESID 151 (V): -0.689 -0.574 ----- 3.057 -1.240 0.095 RESID 152 (K): -4.104 0.565 ----- -1.963 -1.101 -0.315 RESID 153 (A): 2.736 0.092 ----- 0.118 -0.936 0.187 RESID 154 (I): 0.148 -0.468 ----- 1.127 0.954 0.442 RESID 155 (E): 1.366 -0.196 ----- -0.587 1.504 0.692 RESID 156 (K): -6.506 0.021 ----- -0.465 -0.005 -0.202 RESID 157 (V): -9.925 0.914 ----- -4.953 0.052 -0.539 RESID 158 (G): 4.210 ----- ----- -0.499 ----- 0.035 RESID 159 (S): -5.390 0.274 ----- 0.163 ----- 0.624 RESID 160 (S): 4.160 -0.314 ----- 4.739 -2.868 1.254 RESID 161 (S): -4.365 0.256 ----- -2.562 1.463 -0.865 RESID 162 (G): 5.042 ----- ----- -2.150 ----- 0.280 RESID 163 (R): 0.369 0.443 ----- 0.785 ----- -0.775 RESID 164 (T): 2.515 0.445 ----- -0.531 -1.123 1.100 RESID 165 (A): 2.848 -0.358 ----- 1.995 -0.408 0.970 RESID 166 (K): -11.468 0.339 ----- -5.199 5.749 -0.987 RESID 167 (K): 2.433 -0.422 ----- 3.034 -1.365 0.960 RESID 168 (V): 12.125 0.860 ----- -0.760 0.933 0.933 RESID 169 (V): 1.906 -0.535 ----- 0.439 2.892 0.098 RESID 170 (V): 1.533 -0.789 ----- 1.229 -6.996 0.733 RESID 171 (E): 8.448 -0.716 ----- 2.094 0.364 0.436 RESID 172 (D): -14.397 0.360 ----- -3.311 2.392 -0.358 RESID 173 (C): 1.270 0.127 ----- -3.880 1.349 1.438 RESID 174 (G): -4.580 ----- ----- 3.717 ----- -1.770 RESID 175 (Q): 2.415 0.840 ----- -1.018 ----- 2.026 RESID 176 (L): 5.412 -0.016 ----- 2.080 -0.047 0.793 RESID 177 (S): -2.061 -0.190 ----- 0.643 0.291 -0.428 DATA CS_STAT_INFO N RMS: 5.360 ppm Count: 157 Average Difference: 0.016 +/- 5.377 ppm DATA CS_STAT_INFO HA RMS: 0.594 ppm Count: 191 Average Difference: -0.048 +/- 0.594 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: 2.299 ppm Count: 173 Average Difference: 0.248 +/- 2.293 ppm DATA CS_STAT_INFO CB RMS: 2.033 ppm Count: 126 Average Difference: -0.001 +/- 2.041 ppm DATA CS_STAT_INFO HN RMS: 0.984 ppm Count: 157 Average Difference: -0.234 +/- 0.958 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (F): N 122.249 122.249 119.642 2.607 RESID 2 (F): HA 4.730 4.730 4.607 0.123 RESID 2 (F): CA 57.735 57.735 57.899 -0.164 RESID 2 (F): CB 39.793 39.793 40.771 -0.978 RESID 2 (F): H 8.379 8.379 8.248 0.131 RESID 3 (T): N 117.496 117.496 115.293 2.203 RESID 3 (T): CA 61.631 61.631 61.552 0.079 RESID 3 (T): CB 69.982 69.982 68.817 1.165 RESID 3 (T): H 8.086 8.086 8.521 -0.435 RESID 7 (P): HA 4.425 4.425 4.208 0.217 RESID 7 (P): CA 62.500 62.500 62.798 -0.298 RESID 7 (P): CB 32.050 32.050 31.641 0.409 RESID 8 (N): CA 51.400 51.400 53.971 -2.571 RESID 8 (N): CB 38.100 38.100 38.837 -0.737 RESID 9 (P): HA 4.750 4.750 4.528 0.222 RESID 9 (P): CA 63.016 63.016 60.620 2.396 RESID 9 (P): CB 33.320 33.320 32.538 0.782 RESID 10 (R): HA 5.639 5.639 4.366 1.273 RESID 10 (R): CA 54.672 54.672 55.898 -1.226 RESID 10 (R): CB 33.705 33.705 31.162 2.543 RESID 11 (V): N 115.123 115.123 118.904 -3.781 RESID 11 (V): HA 5.320 5.320 4.437 0.883 RESID 11 (V): CA 58.338 58.338 61.335 -2.997 RESID 11 (V): CB 35.714 35.714 34.502 1.212 RESID 11 (V): H 9.151 9.151 8.118 1.033 RESID 12 (F): N 116.080 116.080 123.379 -7.299 RESID 12 (F): HA 6.130 6.130 4.945 1.185 RESID 12 (F): CA 55.550 55.550 55.451 0.099 RESID 12 (F): CB 44.022 44.022 42.889 1.133 RESID 12 (F): H 8.662 8.662 7.938 0.724 RESID 13 (F): N 116.177 116.177 123.445 -7.268 RESID 13 (F): HA 5.342 5.342 5.274 0.068 RESID 13 (F): CA 53.220 53.220 55.314 -2.094 RESID 13 (F): CB 43.845 43.845 41.787 2.058 RESID 13 (F): H 8.961 8.961 7.328 1.633 RESID 14 (D): N 124.431 124.431 118.192 6.239 RESID 14 (D): HA 5.481 5.481 4.853 0.628 RESID 14 (D): CA 54.813 54.813 52.812 2.001 RESID 14 (D): CB 41.831 41.831 44.824 -2.993 RESID 14 (D): H 9.212 9.212 8.394 0.818 RESID 15 (M): N 118.594 118.594 122.334 -3.740 RESID 15 (M): HA 5.726 5.726 4.894 0.832 RESID 15 (M): CA 52.013 52.013 54.764 -2.751 RESID 15 (M): CB 31.692 31.692 34.172 -2.480 RESID 15 (M): H 8.683 8.683 8.462 0.221 RESID 16 (S): N 118.039 118.039 120.976 -2.937 RESID 16 (S): HA 5.123 5.123 4.900 0.223 RESID 16 (S): CA 56.684 56.684 57.631 -0.947 RESID 16 (S): CB 65.897 65.897 67.693 -1.796 RESID 16 (S): H 9.728 9.728 8.019 1.709 RESID 17 (V): N 120.337 120.337 120.177 0.160 RESID 17 (V): HA 4.718 4.718 4.844 -0.126 RESID 17 (V): CA 61.450 61.450 61.658 -0.208 RESID 17 (V): CB 34.587 34.587 35.123 -0.535 RESID 17 (V): H 8.633 8.633 8.139 0.494 RESID 18 (G): N 118.094 118.094 104.729 13.365 RESID 18 (G): CA 47.383 47.383 41.934 5.449 RESID 18 (G): H 9.764 9.764 8.643 1.121 RESID 19 (G): N 105.454 105.454 116.760 -11.306 RESID 19 (G): CA 44.888 44.888 46.197 -1.309 RESID 19 (G): H 9.266 9.266 9.455 -0.189 RESID 20 (Q): N 118.974 118.974 118.603 0.371 RESID 20 (Q): CA 52.016 52.016 55.533 -3.517 RESID 20 (Q): H 7.397 7.397 8.067 -0.670 RESID 21 (P): HA 4.271 4.271 4.891 -0.620 RESID 21 (P): CA 64.150 64.150 60.192 3.958 RESID 21 (P): CB 32.087 32.087 33.022 -0.935 RESID 22 (A): HA 4.678 4.678 4.098 0.580 RESID 22 (A): CA 51.291 51.291 52.633 -1.342 RESID 22 (A): CB 21.050 21.050 19.429 1.621 RESID 23 (G): N 105.987 105.987 113.852 -7.865 RESID 23 (G): CA 44.068 44.068 45.304 -1.236 RESID 23 (G): H 7.679 7.679 8.600 -0.921 RESID 24 (R): N 119.803 119.803 118.769 1.034 RESID 24 (R): HA 5.618 5.618 4.549 1.069 RESID 24 (R): CA 54.707 54.707 56.670 -1.963 RESID 24 (R): H 8.166 8.166 7.588 0.578 RESID 25 (I): N 125.907 125.907 119.459 6.448 RESID 25 (I): HA 4.610 4.610 4.675 -0.065 RESID 25 (I): CA 60.707 60.707 60.101 0.606 RESID 25 (I): CB 41.638 41.638 40.506 1.132 RESID 25 (I): H 9.465 9.465 8.245 1.220 RESID 26 (V): N 126.667 126.667 120.959 5.708 RESID 26 (V): HA 4.972 4.972 4.382 0.590 RESID 26 (V): CA 61.542 61.542 61.488 0.054 RESID 26 (V): CB 33.449 33.449 35.264 -1.815 RESID 26 (V): H 8.912 8.912 8.133 0.779 RESID 27 (M): N 127.395 127.395 125.958 1.437 RESID 27 (M): HA 4.899 4.899 4.837 0.062 RESID 27 (M): CA 54.199 54.199 54.211 -0.012 RESID 27 (M): CB 36.901 36.901 34.391 2.510 RESID 27 (M): H 9.502 9.502 8.090 1.412 RESID 28 (E): N 123.887 123.887 126.034 -2.147 RESID 28 (E): HA 4.917 4.917 4.883 0.034 RESID 28 (E): CA 54.395 54.395 55.430 -1.035 RESID 28 (E): CB 32.923 32.923 34.052 -1.129 RESID 28 (E): H 8.896 8.896 8.558 0.338 RESID 29 (L): N 122.571 122.571 122.650 -0.079 RESID 29 (L): HA 4.752 4.752 4.469 0.283 RESID 29 (L): CA 51.900 51.900 53.534 -1.634 RESID 29 (L): CB 43.834 43.834 44.364 -0.530 RESID 29 (L): H 8.281 8.281 8.621 -0.340 RESID 30 (F): N 124.012 124.012 124.632 -0.620 RESID 30 (F): HA 5.112 5.112 4.586 0.526 RESID 30 (F): CA 52.997 52.997 56.754 -3.757 RESID 30 (F): CB 35.052 35.052 40.183 -5.131 RESID 30 (F): H 9.124 9.124 8.005 1.119 RESID 31 (A): N 131.163 131.163 124.581 6.582 RESID 31 (A): HA 3.890 3.890 4.427 -0.537 RESID 31 (A): CA 54.679 54.679 51.600 3.079 RESID 31 (A): CB 18.692 18.692 19.125 -0.433 RESID 31 (A): H 8.549 8.549 7.890 0.659 RESID 32 (D): N 113.866 113.866 125.791 -11.925 RESID 32 (D): HA 4.270 4.270 4.930 -0.660 RESID 32 (D): CA 55.214 55.214 55.367 -0.152 RESID 32 (D): CB 39.528 39.528 41.455 -1.927 RESID 32 (D): H 8.624 8.624 8.965 -0.341 RESID 33 (T): N 114.350 114.350 112.832 1.518 RESID 33 (T): HA 4.410 4.410 4.253 0.157 RESID 33 (T): CA 64.778 64.778 64.516 0.262 RESID 33 (T): CB 70.914 70.914 68.193 2.721 RESID 33 (T): H 7.713 7.713 8.629 -0.916 RESID 34 (T): N 111.150 111.150 110.568 0.582 RESID 34 (T): HA 4.550 4.550 4.217 0.333 RESID 34 (T): CA 57.488 57.488 64.189 -6.701 RESID 34 (T): CB 69.615 69.615 69.870 -0.255 RESID 34 (T): H 8.672 8.672 8.105 0.567 RESID 35 (P): HA 4.490 4.490 4.988 -0.498 RESID 35 (P): CA 66.051 66.051 60.252 5.799 RESID 35 (P): CB 31.400 31.400 32.906 -1.506 RESID 36 (R): HA 4.048 4.048 4.322 -0.274 RESID 36 (R): CA 60.075 60.075 58.331 1.744 RESID 36 (R): CB 29.640 29.640 30.533 -0.893 RESID 37 (T): N 123.190 123.190 111.873 11.317 RESID 37 (T): HA 4.051 4.051 4.117 -0.065 RESID 37 (T): CA 67.405 67.405 65.427 1.978 RESID 37 (T): CB 68.938 68.938 67.687 1.251 RESID 37 (T): H 10.152 10.152 8.529 1.623 RESID 38 (A): N 125.206 125.206 122.409 2.797 RESID 38 (A): HA 4.140 4.140 4.427 -0.287 RESID 38 (A): CA 55.748 55.748 56.230 -0.482 RESID 38 (A): CB 18.579 18.579 18.728 -0.149 RESID 38 (A): H 9.031 9.031 7.916 1.115 RESID 39 (E): N 117.656 117.656 120.012 -2.356 RESID 39 (E): HA 4.528 4.528 4.310 0.218 RESID 39 (E): CA 58.126 58.126 59.661 -1.535 RESID 39 (E): CB 28.429 28.429 28.992 -0.563 RESID 39 (E): H 8.031 8.031 8.024 0.007 RESID 40 (N): N 115.188 115.188 116.519 -1.331 RESID 40 (N): HA 4.006 4.006 4.386 -0.380 RESID 40 (N): CA 56.750 56.750 56.320 0.430 RESID 40 (N): CB 40.005 40.005 37.995 2.010 RESID 40 (N): H 7.122 7.122 7.992 -0.870 RESID 41 (F): N 117.401 117.401 119.781 -2.380 RESID 41 (F): HA 4.080 4.080 4.150 -0.070 RESID 41 (F): CA 61.836 61.836 61.037 0.799 RESID 41 (F): CB 40.068 40.068 38.688 1.380 RESID 41 (F): H 6.997 6.997 7.756 -0.759 RESID 42 (R): N 118.815 118.815 118.664 0.151 RESID 42 (R): HA 3.663 3.663 4.195 -0.532 RESID 42 (R): CA 60.544 60.544 58.947 1.597 RESID 42 (R): CB 30.322 30.322 30.446 -0.124 RESID 42 (R): H 8.964 8.964 7.299 1.665 RESID 43 (A): N 118.326 118.326 123.339 -5.013 RESID 43 (A): HA 4.130 4.130 3.862 0.268 RESID 43 (A): CA 54.383 54.383 55.742 -1.359 RESID 43 (A): CB 18.368 18.368 18.920 -0.552 RESID 43 (A): H 8.557 8.557 8.863 -0.306 RESID 44 (L): N 122.443 122.443 120.305 2.138 RESID 44 (L): HA 3.850 3.850 4.143 -0.293 RESID 44 (L): CA 56.788 56.788 57.784 -0.996 RESID 44 (L): CB 41.023 41.023 41.415 -0.392 RESID 44 (L): H 7.919 7.919 8.330 -0.411 RESID 45 (C): N 119.003 119.003 116.204 2.799 RESID 45 (C): HA 3.531 3.531 4.149 -0.618 RESID 45 (C): CA 63.917 63.917 61.659 2.258 RESID 45 (C): CB 27.008 27.008 26.670 0.338 RESID 45 (C): H 7.877 7.877 7.722 0.155 RESID 46 (T): N 107.776 107.776 112.228 -4.452 RESID 46 (T): HA 4.423 4.423 4.032 0.391 RESID 46 (T): CA 62.810 62.810 66.188 -3.378 RESID 46 (T): CB 69.512 69.512 69.115 0.397 RESID 46 (T): H 7.810 7.810 8.591 -0.781 RESID 47 (G): N 110.328 110.328 106.591 3.737 RESID 47 (G): CA 44.979 44.979 47.214 -2.235 RESID 47 (G): H 8.021 8.021 8.307 -0.286 RESID 48 (E): N 116.816 116.816 122.620 -5.804 RESID 48 (E): HA 4.129 4.129 3.864 0.265 RESID 48 (E): CA 58.071 58.071 57.058 1.013 RESID 48 (E): H 7.919 7.919 8.313 -0.394 RESID 49 (K): N 119.454 119.454 119.150 0.304 RESID 49 (K): HA 4.296 4.296 3.994 0.301 RESID 49 (K): CA 54.513 54.513 58.227 -3.714 RESID 49 (K): CB 30.539 30.539 32.099 -1.560 RESID 49 (K): H 9.267 9.267 7.607 1.660 RESID 50 (G): N 106.177 106.177 106.150 0.027 RESID 50 (G): CA 45.984 45.984 45.165 0.819 RESID 50 (G): H 7.395 7.395 8.318 -0.923 RESID 51 (T): N 120.885 120.885 113.088 7.797 RESID 51 (T): HA 4.137 4.137 4.137 0.000 RESID 51 (T): CA 62.895 62.895 61.304 1.591 RESID 51 (T): H 8.619 8.619 7.309 1.310 RESID 52 (G): N 112.534 112.534 110.972 1.562 RESID 52 (G): CA 44.276 44.276 46.287 -2.011 RESID 52 (G): H 8.441 8.441 8.324 0.117 RESID 53 (R): N 125.747 125.747 123.857 1.890 RESID 53 (R): HA 4.086 4.086 4.161 -0.075 RESID 53 (R): CA 58.689 58.689 55.764 2.925 RESID 53 (R): H 10.615 10.615 8.260 2.355 RESID 54 (S): N 113.827 113.827 119.164 -5.337 RESID 54 (S): HA 4.273 4.273 4.155 0.118 RESID 54 (S): CA 59.476 59.476 60.278 -0.802 RESID 54 (S): CB 64.099 64.099 63.238 0.861 RESID 54 (S): H 9.261 9.261 8.765 0.496 RESID 55 (G): N 108.891 108.891 105.210 3.681 RESID 55 (G): CA 45.106 45.106 45.932 -0.826 RESID 55 (G): H 7.867 7.867 7.922 -0.055 RESID 56 (K): N 119.787 119.787 120.223 -0.436 RESID 56 (K): CA 52.579 52.579 56.111 -3.532 RESID 56 (K): H 7.702 7.702 7.524 0.178 RESID 57 (P): HA 4.170 4.170 4.694 -0.524 RESID 57 (P): CA 63.485 63.485 60.816 2.669 RESID 57 (P): CB 32.245 32.245 33.926 -1.681 RESID 58 (L): HA 3.663 3.663 4.154 -0.491 RESID 58 (L): CA 52.558 52.558 54.728 -2.170 RESID 58 (L): CB 39.107 39.107 42.336 -3.228 RESID 59 (H): N 122.575 122.575 124.492 -1.917 RESID 59 (H): HA 5.292 5.292 3.482 1.810 RESID 59 (H): CA 51.334 51.334 54.841 -3.507 RESID 59 (H): CB 35.571 35.571 29.071 6.500 RESID 59 (H): H 6.567 6.567 8.283 -1.716 RESID 60 (Y): N 120.655 120.655 120.722 -0.067 RESID 60 (Y): HA 4.525 4.525 4.846 -0.321 RESID 60 (Y): CA 57.055 57.055 57.194 -0.139 RESID 60 (Y): CB 38.500 38.500 41.273 -2.773 RESID 60 (Y): H 8.266 8.266 7.349 0.917 RESID 61 (K): N 125.243 125.243 125.067 0.176 RESID 61 (K): HA 3.215 3.215 4.219 -1.004 RESID 61 (K): CA 58.914 58.914 58.252 0.662 RESID 61 (K): CB 32.175 32.175 32.205 -0.030 RESID 61 (K): H 5.785 5.785 9.255 -3.470 RESID 62 (D): N 122.680 122.680 120.996 1.684 RESID 62 (D): HA 4.164 4.164 4.444 -0.280 RESID 62 (D): CA 57.302 57.302 56.724 0.578 RESID 62 (D): CB 39.495 39.495 40.391 -0.896 RESID 62 (D): H 9.353 9.353 8.290 1.063 RESID 63 (S): N 114.639 114.639 111.203 3.436 RESID 63 (S): HA 4.709 4.709 4.740 -0.031 RESID 63 (S): CA 58.581 58.581 57.623 0.958 RESID 63 (S): CB 65.438 65.438 64.014 1.424 RESID 63 (S): H 8.066 8.066 7.686 0.380 RESID 64 (S): N 112.740 112.740 114.764 -2.024 RESID 64 (S): HA 5.841 5.841 4.541 1.300 RESID 64 (S): CA 57.088 57.088 57.762 -0.674 RESID 64 (S): CB 67.033 67.033 65.428 1.605 RESID 64 (S): H 9.180 9.180 8.170 1.010 RESID 65 (F): N 124.057 124.057 120.195 3.862 RESID 65 (F): HA 5.331 5.331 4.839 0.492 RESID 65 (F): CA 55.961 55.961 57.617 -1.656 RESID 65 (F): CB 36.541 36.541 40.786 -4.245 RESID 65 (F): H 8.393 8.393 8.314 0.079 RESID 66 (H): N 119.715 119.715 120.838 -1.123 RESID 66 (H): HA 4.673 4.673 4.516 0.157 RESID 66 (H): CA 57.298 57.298 57.234 0.064 RESID 66 (H): CB 31.650 31.650 29.750 1.901 RESID 66 (H): H 7.568 7.568 9.132 -1.564 RESID 67 (R): N 122.563 122.563 127.444 -4.881 RESID 67 (R): HA 5.053 5.053 4.112 0.941 RESID 67 (R): CA 54.809 54.809 58.644 -3.835 RESID 67 (R): CB 33.617 33.617 31.314 2.303 RESID 67 (R): H 6.920 6.920 8.608 -1.688 RESID 68 (V): N 127.173 127.173 115.862 11.311 RESID 68 (V): HA 4.456 4.456 4.344 0.112 RESID 68 (V): CA 62.063 62.063 60.871 1.192 RESID 68 (V): CB 35.492 35.492 36.022 -0.530 RESID 68 (V): H 9.270 9.270 7.749 1.521 RESID 69 (I): N 127.524 127.524 118.656 8.868 RESID 69 (I): HA 5.150 5.150 4.711 0.439 RESID 69 (I): CA 57.698 57.698 60.150 -2.452 RESID 69 (I): CB 40.369 40.369 40.373 -0.004 RESID 69 (I): H 8.759 8.759 8.151 0.608 RESID 70 (P): HA 4.325 4.325 4.884 -0.559 RESID 70 (P): CA 63.240 63.240 60.544 2.696 RESID 70 (P): CB 32.028 32.028 35.626 -3.598 RESID 71 (G): CA 45.166 45.166 45.014 0.152 RESID 72 (F): N 119.119 119.119 123.330 -4.211 RESID 72 (F): HA 5.124 5.124 4.103 1.021 RESID 72 (F): CA 56.747 56.747 58.230 -1.483 RESID 72 (F): H 8.122 8.122 8.738 -0.616 RESID 73 (M): N 111.346 111.346 118.077 -6.731 RESID 73 (M): HA 5.215 5.215 4.958 0.257 RESID 73 (M): CA 54.949 54.949 55.898 -0.949 RESID 73 (M): CB 34.572 34.572 34.882 -0.310 RESID 73 (M): H 8.034 8.034 7.401 0.633 RESID 74 (C): N 115.076 115.076 112.494 2.582 RESID 74 (C): HA 4.834 4.834 5.062 -0.228 RESID 74 (C): CA 57.075 57.075 58.760 -1.685 RESID 74 (C): CB 30.417 30.417 31.610 -1.192 RESID 74 (C): H 8.451 8.451 7.823 0.628 RESID 75 (Q): N 125.950 125.950 118.711 7.239 RESID 75 (Q): HA 5.154 5.154 5.161 -0.007 RESID 75 (Q): CA 54.166 54.166 53.797 0.369 RESID 75 (Q): CB 30.580 30.580 31.770 -1.190 RESID 75 (Q): H 9.347 9.347 8.564 0.783 RESID 76 (G): N 109.779 109.779 111.105 -1.326 RESID 76 (G): CA 44.815 44.815 44.394 0.421 RESID 76 (G): H 7.139 7.139 8.333 -1.194 RESID 77 (G): N 105.815 105.815 110.995 -5.180 RESID 77 (G): CA 46.916 46.916 43.504 3.412 RESID 77 (G): H 9.445 9.445 7.245 2.200 RESID 78 (D): N 123.976 123.976 117.105 6.871 RESID 78 (D): HA 4.418 4.418 4.482 -0.064 RESID 78 (D): CA 51.877 51.877 53.491 -1.614 RESID 78 (D): H 10.073 10.073 8.142 1.931 RESID 79 (F): N 116.515 116.515 117.191 -0.676 RESID 79 (F): HA 4.982 4.982 4.324 0.658 RESID 79 (F): CA 56.110 56.110 55.526 0.584 RESID 79 (F): CB 39.314 39.314 41.361 -2.047 RESID 79 (F): H 6.746 6.746 7.701 -0.955 RESID 80 (T): N 110.199 110.199 110.850 -0.651 RESID 80 (T): HA 4.682 4.682 4.254 0.428 RESID 80 (T): CA 62.309 62.309 63.294 -0.985 RESID 80 (T): CB 68.403 68.403 68.585 -0.182 RESID 80 (T): H 7.609 7.609 7.966 -0.357 RESID 81 (A): N 126.287 126.287 115.871 10.416 RESID 81 (A): HA 4.510 4.510 3.601 0.909 RESID 81 (A): CA 52.280 52.280 53.071 -0.791 RESID 81 (A): CB 20.818 20.818 18.977 1.841 RESID 81 (A): H 8.807 8.807 6.658 2.149 RESID 82 (G): N 104.706 104.706 106.775 -2.069 RESID 82 (G): CA 46.484 46.484 45.357 1.127 RESID 82 (G): H 7.315 7.315 8.412 -1.097 RESID 83 (N): N 112.987 112.987 118.095 -5.108 RESID 83 (N): HA 4.631 4.631 4.352 0.279 RESID 83 (N): CA 51.894 51.894 53.335 -1.441 RESID 83 (N): H 7.339 7.339 8.646 -1.307 RESID 84 (G): N 110.814 110.814 107.999 2.815 RESID 84 (G): CA 45.120 45.120 45.059 0.062 RESID 84 (G): H 9.683 9.683 8.130 1.553 RESID 85 (T): N 112.311 112.311 114.145 -1.834 RESID 85 (T): HA 4.428 4.428 4.020 0.408 RESID 85 (T): CA 62.541 62.541 62.682 -0.141 RESID 85 (T): H 7.957 7.957 7.997 -0.040 RESID 86 (G): N 113.502 113.502 107.520 5.982 RESID 86 (G): CA 45.267 45.267 46.523 -1.256 RESID 86 (G): H 8.749 8.749 8.407 0.342 RESID 87 (G): N 109.717 109.717 108.435 1.282 RESID 87 (G): CA 43.341 43.341 43.958 -0.617 RESID 87 (G): H 8.495 8.495 7.390 1.105 RESID 88 (E): N 118.617 118.617 118.514 0.103 RESID 88 (E): HA 4.471 4.471 3.799 0.672 RESID 88 (E): CA 56.495 56.495 56.087 0.408 RESID 88 (E): H 6.963 6.963 7.845 -0.882 RESID 89 (S): N 116.042 116.042 114.518 1.524 RESID 89 (S): HA 5.055 5.055 4.258 0.797 RESID 89 (S): CA 57.181 57.181 58.389 -1.208 RESID 89 (S): CB 68.648 68.648 63.924 4.724 RESID 89 (S): H 8.136 8.136 8.051 0.085 RESID 90 (I): N 112.122 112.122 121.297 -9.175 RESID 90 (I): HA 3.947 3.947 4.144 -0.197 RESID 90 (I): CA 63.782 63.782 60.342 3.440 RESID 90 (I): CB 37.210 37.210 38.868 -1.658 RESID 90 (I): H 8.592 8.592 8.232 0.360 RESID 91 (Y): N 120.066 120.066 122.695 -2.629 RESID 91 (Y): HA 4.663 4.663 4.197 0.466 RESID 91 (Y): CA 56.435 56.435 59.598 -3.163 RESID 91 (Y): CB 38.638 38.638 38.318 0.320 RESID 91 (Y): H 7.864 7.864 8.424 -0.560 RESID 92 (G): N 107.306 107.306 108.892 -1.586 RESID 92 (G): CA 44.446 44.446 46.757 -2.311 RESID 92 (G): H 7.268 7.268 7.581 -0.313 RESID 93 (A): N 124.504 124.504 118.958 5.546 RESID 93 (A): HA 4.243 4.243 4.054 0.189 RESID 93 (A): CA 54.687 54.687 51.711 2.976 RESID 93 (A): H 8.544 8.544 8.133 0.411 RESID 94 (K): N 113.707 113.707 118.483 -4.776 RESID 94 (K): HA 5.350 5.350 4.550 0.800 RESID 94 (K): CA 54.787 54.787 55.758 -0.971 RESID 94 (K): CB 35.549 35.549 34.775 0.774 RESID 94 (K): H 7.951 7.951 7.857 0.094 RESID 95 (F): N 116.805 116.805 119.143 -2.338 RESID 95 (F): HA 5.069 5.069 4.816 0.253 RESID 95 (F): CA 55.568 55.568 58.046 -2.478 RESID 95 (F): CB 42.117 42.117 39.625 2.492 RESID 95 (F): H 9.117 9.117 8.364 0.753 RESID 96 (A): N 122.182 122.182 121.022 1.160 RESID 96 (A): HA 3.810 3.810 4.516 -0.706 RESID 96 (A): CA 52.337 52.337 48.934 3.403 RESID 96 (A): CB 19.438 19.438 20.743 -1.305 RESID 96 (A): H 8.426 8.426 7.618 0.808 RESID 97 (D): N 119.569 119.569 121.709 -2.140 RESID 97 (D): HA 4.243 4.243 4.752 -0.509 RESID 97 (D): CA 54.666 54.666 53.882 0.784 RESID 97 (D): CB 41.020 41.020 40.748 0.272 RESID 97 (D): H 8.863 8.863 8.536 0.327 RESID 98 (E): N 131.204 131.204 122.993 8.211 RESID 98 (E): HA 3.821 3.821 4.563 -0.742 RESID 98 (E): CA 60.439 60.439 55.221 5.218 RESID 98 (E): CB 31.955 31.955 30.536 1.419 RESID 98 (E): H 9.329 9.329 8.280 1.049 RESID 99 (N): N 106.625 106.625 117.131 -10.506 RESID 99 (N): HA 4.153 4.153 4.904 -0.751 RESID 99 (N): CA 52.911 52.911 52.284 0.627 RESID 99 (N): CB 39.458 39.458 40.234 -0.776 RESID 99 (N): H 7.025 7.025 8.537 -1.512 RESID 100 (F): N 113.258 113.258 119.770 -6.512 RESID 100 (F): HA 5.970 5.970 4.510 1.460 RESID 100 (F): CA 55.865 55.865 57.986 -2.121 RESID 100 (F): CB 38.809 38.809 39.242 -0.433 RESID 100 (F): H 8.390 8.390 8.375 0.015 RESID 101 (I): N 120.720 120.720 117.622 3.098 RESID 101 (I): HA 3.570 3.570 4.537 -0.967 RESID 101 (I): CA 65.420 65.420 59.925 5.495 RESID 101 (I): CB 38.582 38.582 36.343 2.239 RESID 101 (I): H 8.165 8.165 8.688 -0.523 RESID 102 (K): N 116.404 116.404 120.256 -3.852 RESID 102 (K): HA 4.400 4.400 3.679 0.721 RESID 102 (K): CA 54.831 54.831 58.592 -3.761 RESID 102 (K): CB 32.079 32.079 32.204 -0.125 RESID 102 (K): H 8.371 8.371 7.729 0.642 RESID 103 (K): N 119.481 119.481 118.899 0.582 RESID 103 (K): HA 4.636 4.636 4.331 0.305 RESID 103 (K): CA 54.353 54.353 55.925 -1.572 RESID 103 (K): CB 34.482 34.482 33.295 1.187 RESID 103 (K): H 8.164 8.164 8.214 -0.050 RESID 104 (H): N 122.337 122.337 119.929 2.408 RESID 104 (H): HA 4.380 4.380 4.996 -0.616 RESID 104 (H): CA 56.919 56.919 54.027 2.892 RESID 104 (H): CB 25.959 25.959 32.618 -6.659 RESID 104 (H): H 10.659 10.659 8.360 2.299 RESID 105 (T): N 110.537 110.537 114.091 -3.554 RESID 105 (T): HA 4.011 4.011 4.667 -0.656 RESID 105 (T): CA 63.274 63.274 61.127 2.147 RESID 105 (T): CB 69.557 69.557 67.576 1.981 RESID 105 (T): H 7.365 7.365 8.608 -1.243 RESID 106 (G): N 107.453 107.453 110.895 -3.442 RESID 106 (G): CA 45.888 45.888 45.664 0.224 RESID 106 (G): H 7.458 7.458 8.612 -1.154 RESID 107 (P): HA 3.800 3.800 4.730 -0.930 RESID 107 (P): CA 62.597 62.597 61.678 0.919 RESID 108 (G): CA 45.233 45.233 44.635 0.599 RESID 109 (I): N 122.328 122.328 120.536 1.792 RESID 109 (I): HA 3.999 3.999 3.830 0.169 RESID 109 (I): CA 59.490 59.490 61.577 -2.087 RESID 109 (I): H 6.757 6.757 8.874 -2.117 RESID 110 (L): N 128.166 128.166 120.306 7.860 RESID 110 (L): HA 4.962 4.962 4.661 0.301 RESID 110 (L): CA 53.455 53.455 52.196 1.259 RESID 110 (L): CB 42.714 42.714 42.923 -0.209 RESID 110 (L): H 7.724 7.724 7.322 0.402 RESID 111 (S): N 117.962 117.962 120.441 -2.479 RESID 111 (S): HA 5.363 5.363 4.816 0.547 RESID 111 (S): CA 54.986 54.986 56.894 -1.908 RESID 111 (S): CB 65.356 65.356 62.375 2.981 RESID 111 (S): H 8.367 8.367 8.032 0.335 RESID 112 (M): N 123.445 123.445 120.313 3.132 RESID 112 (M): HA 5.275 5.275 5.300 -0.025 RESID 112 (M): CA 54.014 54.014 54.136 -0.122 RESID 112 (M): CB 31.138 31.138 35.086 -3.948 RESID 112 (M): H 8.653 8.653 8.441 0.212 RESID 113 (A): N 126.755 126.755 130.697 -3.942 RESID 113 (A): HA 4.220 4.220 4.600 -0.380 RESID 113 (A): CA 51.581 51.581 51.688 -0.107 RESID 113 (A): CB 19.443 19.443 21.231 -1.788 RESID 113 (A): H 8.000 8.000 8.675 -0.675 RESID 114 (N): N 114.010 114.010 125.164 -11.154 RESID 114 (N): HA 4.580 4.580 4.966 -0.386 RESID 114 (N): CA 54.074 54.074 53.541 0.533 RESID 114 (N): CB 40.572 40.572 39.289 1.283 RESID 114 (N): H 8.213 8.213 9.183 -0.970 RESID 115 (A): N 123.530 123.530 122.796 0.734 RESID 115 (A): HA 4.825 4.825 4.304 0.521 RESID 115 (A): CA 50.485 50.485 51.537 -1.052 RESID 115 (A): CB 19.271 19.271 19.827 -0.556 RESID 115 (A): H 8.798 8.798 8.103 0.695 RESID 116 (G): N 109.069 109.069 109.768 -0.699 RESID 116 (G): CA 43.576 43.576 46.390 -2.814 RESID 116 (G): H 8.029 8.029 8.575 -0.546 RESID 117 (P): HA 4.328 4.328 4.518 -0.190 RESID 117 (P): CA 63.971 63.971 61.862 2.109 RESID 118 (N): HA 4.022 4.022 4.570 -0.548 RESID 118 (N): CA 54.392 54.392 52.496 1.896 RESID 118 (N): CB 36.962 36.962 39.162 -2.200 RESID 119 (T): N 110.228 110.228 110.252 -0.024 RESID 119 (T): HA 4.453 4.453 3.897 0.556 RESID 119 (T): CA 60.187 60.187 63.628 -3.441 RESID 119 (T): CB 68.919 68.919 67.417 1.502 RESID 119 (T): H 10.198 10.198 8.674 1.524 RESID 120 (N): N 120.325 120.325 116.783 3.542 RESID 120 (N): HA 4.189 4.189 4.663 -0.474 RESID 120 (N): CA 55.899 55.899 51.658 4.241 RESID 120 (N): CB 39.417 39.417 41.237 -1.820 RESID 120 (N): H 7.286 7.286 7.779 -0.493 RESID 121 (G): N 111.023 111.023 114.757 -3.734 RESID 121 (G): CA 45.676 45.676 45.516 0.160 RESID 121 (G): H 9.108 9.108 8.369 0.739 RESID 122 (S): N 117.480 117.480 117.854 -0.374 RESID 122 (S): HA 4.731 4.731 4.546 0.185 RESID 122 (S): CA 57.725 57.725 57.828 -0.103 RESID 122 (S): H 8.781 8.781 8.454 0.327 RESID 123 (Q): N 124.321 124.321 117.141 7.180 RESID 123 (Q): HA 5.264 5.264 4.383 0.881 RESID 123 (Q): CA 57.497 57.497 56.587 0.910 RESID 123 (Q): CB 32.458 32.458 30.059 2.399 RESID 123 (Q): H 8.355 8.355 8.329 0.026 RESID 124 (F): N 117.848 117.848 119.742 -1.894 RESID 124 (F): HA 5.691 5.691 4.807 0.884 RESID 124 (F): CA 55.477 55.477 56.508 -1.031 RESID 124 (F): CB 43.363 43.363 41.658 1.705 RESID 124 (F): H 7.912 7.912 7.872 0.040 RESID 125 (F): N 116.631 116.631 115.945 0.686 RESID 125 (F): HA 5.623 5.623 5.278 0.345 RESID 125 (F): CA 54.168 54.168 55.194 -1.026 RESID 125 (F): CB 42.562 42.562 42.117 0.445 RESID 125 (F): H 9.834 9.834 7.698 2.136 RESID 126 (I): N 118.431 118.431 118.353 0.078 RESID 126 (I): HA 4.790 4.790 4.595 0.195 RESID 126 (I): CA 60.449 60.449 59.789 0.659 RESID 126 (I): CB 39.959 39.959 41.643 -1.684 RESID 126 (I): H 8.970 8.970 8.363 0.607 RESID 127 (C): N 125.611 125.611 118.727 6.884 RESID 127 (C): HA 4.680 4.680 5.022 -0.343 RESID 127 (C): CA 60.653 60.653 58.063 2.590 RESID 127 (C): CB 28.853 28.853 31.326 -2.473 RESID 127 (C): H 9.444 9.444 8.207 1.237 RESID 128 (T): N 115.119 115.119 121.839 -6.720 RESID 128 (T): HA 4.321 4.321 4.908 -0.587 RESID 128 (T): CA 60.918 60.918 60.701 0.217 RESID 128 (T): CB 66.905 66.905 72.468 -5.562 RESID 128 (T): H 8.977 8.977 8.782 0.195 RESID 129 (A): N 123.047 123.047 126.095 -3.048 RESID 129 (A): HA 4.370 4.370 4.349 0.021 RESID 129 (A): CA 50.621 50.621 51.434 -0.813 RESID 129 (A): CB 22.683 22.683 19.175 3.508 RESID 129 (A): H 7.635 7.635 8.805 -1.170 RESID 130 (K): N 120.192 120.192 120.710 -0.518 RESID 130 (K): HA 3.790 3.790 4.539 -0.749 RESID 130 (K): CA 58.081 58.081 55.475 2.606 RESID 130 (K): CB 32.873 32.873 34.647 -1.774 RESID 130 (K): H 8.688 8.688 7.562 1.126 RESID 131 (T): N 118.966 118.966 114.592 4.374 RESID 131 (T): HA 3.679 3.679 4.179 -0.500 RESID 131 (T): CA 57.133 57.133 62.512 -5.379 RESID 131 (T): CB 68.850 68.850 69.313 -0.463 RESID 131 (T): H 7.301 7.301 8.323 -1.022 RESID 132 (E): N 124.987 124.987 123.108 1.879 RESID 132 (E): HA 4.117 4.117 3.205 0.912 RESID 132 (E): CA 59.307 59.307 54.181 5.127 RESID 132 (E): CB 29.049 29.049 29.645 -0.596 RESID 132 (E): H 9.183 9.183 8.060 1.123 RESID 133 (W): N 117.798 117.798 126.722 -8.924 RESID 133 (W): HA 3.398 3.398 4.203 -0.805 RESID 133 (W): CA 58.902 58.902 60.364 -1.462 RESID 133 (W): CB 27.073 27.073 29.601 -2.528 RESID 133 (W): H 7.267 7.267 7.633 -0.366 RESID 134 (L): N 119.789 119.789 118.828 0.961 RESID 134 (L): HA 4.218 4.218 4.224 -0.006 RESID 134 (L): CA 54.794 54.794 56.254 -1.460 RESID 134 (L): CB 39.144 39.144 41.051 -1.907 RESID 134 (L): H 6.994 6.994 7.604 -0.610 RESID 135 (D): N 122.293 122.293 118.755 3.538 RESID 135 (D): HA 5.135 5.135 4.771 0.364 RESID 135 (D): CA 55.914 55.914 53.236 2.678 RESID 135 (D): CB 39.594 39.594 39.323 0.271 RESID 135 (D): H 7.630 7.630 6.967 0.663 RESID 136 (G): N 110.616 110.616 107.817 2.799 RESID 136 (G): CA 45.061 45.061 46.051 -0.990 RESID 136 (G): H 9.316 9.316 7.340 1.976 RESID 137 (K): N 114.952 114.952 122.935 -7.983 RESID 137 (K): HA 4.138 4.138 4.145 -0.007 RESID 137 (K): CA 56.083 56.083 56.278 -0.195 RESID 137 (K): H 7.650 7.650 7.790 -0.140 RESID 138 (H): N 119.090 119.090 118.211 0.879 RESID 138 (H): CA 54.594 54.594 56.704 -2.110 RESID 138 (H): CB 31.953 31.953 29.438 2.515 RESID 138 (H): H 7.610 7.610 8.175 -0.565 RESID 139 (V): N 125.400 125.400 115.645 9.755 RESID 139 (V): HA 3.290 3.290 3.824 -0.534 RESID 139 (V): CA 63.945 63.945 62.695 1.250 RESID 139 (V): CB 31.620 31.620 30.455 1.165 RESID 139 (V): H 8.520 8.520 7.773 0.747 RESID 140 (V): N 133.172 133.172 123.066 10.106 RESID 140 (V): HA 4.270 4.270 4.446 -0.176 RESID 140 (V): CA 63.007 63.007 61.406 1.601 RESID 140 (V): CB 31.519 31.519 33.764 -2.244 RESID 140 (V): H 9.754 9.754 8.477 1.277 RESID 141 (F): N 120.233 120.233 119.579 0.654 RESID 141 (F): HA 5.381 5.381 5.451 -0.070 RESID 141 (F): CA 55.965 55.965 56.197 -0.232 RESID 141 (F): CB 42.386 42.386 41.911 0.475 RESID 141 (F): H 7.995 7.995 8.472 -0.477 RESID 142 (G): N 111.971 111.971 108.371 3.600 RESID 142 (G): CA 46.112 46.112 44.042 2.070 RESID 142 (G): H 7.080 7.080 8.190 -1.110 RESID 143 (Q): N 113.946 113.946 116.255 -2.309 RESID 143 (Q): HA 5.004 5.004 4.718 0.286 RESID 143 (Q): CA 53.756 53.756 55.532 -1.776 RESID 143 (Q): H 8.279 8.279 6.860 1.419 RESID 144 (V): N 124.876 124.876 118.213 6.663 RESID 144 (V): HA 3.939 3.939 4.546 -0.607 RESID 144 (V): CA 64.212 64.212 61.041 3.171 RESID 144 (V): CB 32.481 32.481 36.649 -4.168 RESID 144 (V): H 9.252 9.252 7.983 1.269 RESID 145 (V): N 121.603 121.603 123.162 -1.559 RESID 145 (V): HA 4.604 4.604 4.158 0.446 RESID 145 (V): CA 61.560 61.560 62.260 -0.700 RESID 145 (V): CB 33.130 33.130 32.574 0.556 RESID 145 (V): H 9.148 9.148 8.251 0.897 RESID 146 (E): N 120.880 120.880 122.914 -2.034 RESID 146 (E): HA 4.686 4.686 4.654 0.032 RESID 146 (E): CA 56.387 56.387 56.166 0.222 RESID 146 (E): CB 33.504 33.504 30.797 2.707 RESID 146 (E): H 7.928 7.928 8.387 -0.459 RESID 147 (G): N 109.744 109.744 108.361 1.383 RESID 147 (G): CA 46.371 46.371 44.187 2.184 RESID 147 (G): H 8.838 8.838 7.509 1.329 RESID 148 (M): N 121.862 121.862 117.992 3.870 RESID 148 (M): HA 4.578 4.578 4.355 0.223 RESID 148 (M): CA 56.565 56.565 56.481 0.084 RESID 148 (M): H 8.979 8.979 8.590 0.389 RESID 149 (D): N 117.301 117.301 120.755 -3.454 RESID 149 (D): HA 4.316 4.316 4.337 -0.021 RESID 149 (D): CA 57.010 57.010 57.658 -0.648 RESID 149 (D): CB 39.035 39.035 40.236 -1.202 RESID 149 (D): H 9.210 9.210 8.120 1.090 RESID 150 (V): N 125.069 125.069 117.472 7.597 RESID 150 (V): HA 3.684 3.684 3.887 -0.203 RESID 150 (V): CA 65.514 65.514 64.880 0.633 RESID 150 (V): CB 31.120 31.120 30.478 0.642 RESID 150 (V): H 7.607 7.607 8.152 -0.545 RESID 151 (V): N 119.588 119.588 119.135 0.453 RESID 151 (V): HA 3.411 3.411 4.014 -0.603 RESID 151 (V): CA 67.164 67.164 64.091 3.074 RESID 151 (V): CB 30.889 30.889 32.149 -1.260 RESID 151 (V): H 7.363 7.363 7.082 0.281 RESID 152 (K): N 117.662 117.662 122.064 -4.402 RESID 152 (K): HA 4.198 4.198 3.846 0.352 RESID 152 (K): CA 58.629 58.629 60.043 -1.414 RESID 152 (K): CB 31.089 31.089 32.240 -1.151 RESID 152 (K): H 8.279 8.279 8.712 -0.433 RESID 153 (A): N 123.315 123.315 120.587 2.728 RESID 153 (A): HA 4.130 4.130 4.068 0.062 RESID 153 (A): CA 55.346 55.346 55.448 -0.102 RESID 153 (A): CB 17.569 17.569 18.520 -0.951 RESID 153 (A): H 7.664 7.664 7.536 0.128 RESID 154 (I): N 120.371 120.371 120.478 -0.107 RESID 154 (I): HA 3.521 3.521 3.970 -0.449 RESID 154 (I): CA 65.190 65.190 64.209 0.981 RESID 154 (I): CB 37.982 37.982 37.088 0.894 RESID 154 (I): H 7.989 7.989 7.571 0.418 RESID 155 (E): N 119.367 119.367 117.198 2.169 RESID 155 (E): HA 3.584 3.584 3.789 -0.205 RESID 155 (E): CA 59.625 59.625 60.106 -0.481 RESID 155 (E): CB 30.922 30.922 29.306 1.616 RESID 155 (E): H 8.423 8.423 7.800 0.623 RESID 156 (K): N 114.011 114.011 118.577 -4.566 RESID 156 (K): HA 4.105 4.105 4.186 -0.081 RESID 156 (K): CA 58.383 58.383 58.761 -0.379 RESID 156 (K): CB 32.791 32.791 33.105 -0.314 RESID 156 (K): H 7.310 7.310 7.530 -0.220 RESID 157 (V): N 109.681 109.681 118.587 -8.906 RESID 157 (V): HA 4.841 4.841 3.925 0.916 RESID 157 (V): CA 60.325 60.325 65.072 -4.747 RESID 157 (V): CB 31.720 31.720 31.661 0.059 RESID 157 (V): H 7.770 7.770 8.329 -0.559 RESID 158 (G): N 107.458 107.458 102.399 5.059 RESID 158 (G): CA 44.331 44.331 45.537 -1.206 RESID 158 (G): H 7.670 7.670 7.522 0.148 RESID 159 (S): N 109.688 109.688 115.298 -5.610 RESID 159 (S): HA 4.825 4.825 4.787 0.038 RESID 159 (S): CA 57.999 57.999 57.620 0.379 RESID 159 (S): H 8.157 8.157 7.701 0.456 RESID 160 (S): N 117.254 117.254 113.550 3.704 RESID 160 (S): HA 4.307 4.307 4.766 -0.459 RESID 160 (S): CA 62.054 62.054 57.322 4.732 RESID 160 (S): CB 62.590 62.590 65.548 -2.958 RESID 160 (S): H 9.236 9.236 7.878 1.358 RESID 161 (S): N 112.921 112.921 116.265 -3.344 RESID 161 (S): HA 4.460 4.460 4.140 0.320 RESID 161 (S): CA 59.109 59.109 61.114 -2.005 RESID 161 (S): CB 64.508 64.508 62.866 1.642 RESID 161 (S): H 7.984 7.984 8.868 -0.884 RESID 162 (G): N 113.398 113.398 108.342 5.056 RESID 162 (G): CA 44.653 44.653 46.708 -2.054 RESID 162 (G): H 8.134 8.134 7.690 0.444 RESID 163 (R): N 119.560 119.560 121.052 -1.492 RESID 163 (R): HA 4.400 4.400 4.224 0.176 RESID 163 (R): CA 56.842 56.842 55.786 1.056 RESID 163 (R): H 7.347 7.347 8.204 -0.857 RESID 164 (T): N 115.715 115.715 115.433 0.282 RESID 164 (T): HA 5.132 5.132 4.689 0.443 RESID 164 (T): CA 59.491 59.491 60.690 -1.199 RESID 164 (T): CB 70.652 70.652 70.861 -0.209 RESID 164 (T): H 8.752 8.752 7.567 1.185 RESID 165 (A): N 125.138 125.138 124.303 0.835 RESID 165 (A): HA 4.240 4.240 4.564 -0.324 RESID 165 (A): CA 53.464 53.464 51.249 2.215 RESID 165 (A): CB 19.776 19.776 20.264 -0.488 RESID 165 (A): H 9.426 9.426 8.393 1.033 RESID 166 (K): N 112.607 112.607 123.959 -11.352 RESID 166 (K): HA 4.504 4.504 4.170 0.334 RESID 166 (K): CA 53.398 53.398 58.714 -5.316 RESID 166 (K): CB 38.560 38.560 32.641 5.919 RESID 166 (K): H 7.267 7.267 8.237 -0.970 RESID 167 (K): N 120.513 120.513 118.255 2.258 RESID 167 (K): HA 4.061 4.061 4.480 -0.419 RESID 167 (K): CA 57.855 57.855 54.729 3.126 RESID 167 (K): CB 32.998 32.998 34.612 -1.615 RESID 167 (K): H 8.713 8.713 7.837 0.876 RESID 168 (V): N 132.743 132.743 120.199 12.544 RESID 168 (V): HA 4.884 4.884 4.041 0.843 RESID 168 (V): CA 62.093 62.093 62.528 -0.435 RESID 168 (V): CB 33.166 33.166 32.373 0.793 RESID 168 (V): H 9.300 9.300 8.320 0.980 RESID 169 (V): N 127.043 127.043 119.981 7.062 RESID 169 (V): HA 4.527 4.527 5.316 -0.789 RESID 169 (V): CA 61.389 61.389 60.333 1.056 RESID 169 (V): CB 36.611 36.611 33.811 2.800 RESID 169 (V): H 8.498 8.498 8.295 0.203 RESID 170 (V): N 127.030 127.030 123.796 3.234 RESID 170 (V): HA 4.150 4.150 4.529 -0.379 RESID 170 (V): CA 61.342 61.342 60.435 0.907 RESID 170 (V): CB 29.876 29.876 36.132 -6.255 RESID 170 (V): H 8.654 8.654 7.796 0.858 RESID 171 (E): N 131.339 131.339 125.779 5.560 RESID 171 (E): HA 4.130 4.130 4.285 -0.155 RESID 171 (E): CA 57.890 57.890 58.328 -0.438 RESID 171 (E): CB 29.594 29.594 29.648 -0.054 RESID 171 (E): H 8.799 8.799 8.451 0.348 RESID 172 (D): N 112.112 112.112 125.931 -13.819 RESID 172 (D): HA 4.869 4.869 4.742 0.127 RESID 172 (D): CA 52.927 52.927 53.936 -1.009 RESID 172 (D): CB 43.913 43.913 42.301 1.612 RESID 172 (D): H 8.134 8.134 8.917 -0.783 RESID 173 (C): N 115.570 115.570 114.606 0.964 RESID 173 (C): HA 4.709 4.709 4.760 -0.051 RESID 173 (C): CA 55.263 55.263 58.566 -3.303 RESID 173 (C): CB 31.551 31.551 31.915 -0.364 RESID 173 (C): H 8.819 8.819 7.501 1.318 RESID 174 (G): N 103.485 103.485 106.393 -2.908 RESID 174 (G): CA 45.524 45.524 43.410 2.114 RESID 174 (G): H 6.757 6.757 8.694 -1.937 RESID 175 (Q): N 121.005 121.005 122.020 -1.015 RESID 175 (Q): HA 5.044 5.044 4.524 0.520 RESID 175 (Q): CA 54.865 54.865 56.067 -1.202 RESID 175 (Q): H 9.149 9.149 7.281 1.868 RESID 176 (L): N 127.098 127.098 121.042 6.056 RESID 176 (L): HA 4.579 4.579 4.506 0.073 RESID 176 (L): CA 55.403 55.403 53.694 1.709 RESID 176 (L): CB 43.872 43.872 43.628 0.244 RESID 176 (L): H 9.093 9.093 8.261 0.832 RESID 177 (S): N 120.707 120.707 122.504 -1.797 RESID 177 (S): HA 4.270 4.270 4.494 -0.224 RESID 177 (S): CA 60.298 60.298 59.717 0.582 RESID 177 (S): CB 64.203 64.203 64.024 0.179 RESID 177 (S): H 8.238 8.238 8.653 -0.415 N HA C CA CB H RESID 3 (T): 2.203 ----- ----- 0.079 1.165 -0.435 RESID 7 (P): ----- 0.217 ----- -0.298 0.409 ----- RESID 8 (N): ----- ----- ----- -2.571 -0.737 ----- RESID 9 (P): ----- 0.222 ----- 2.396 0.782 ----- RESID 10 (R): ----- 1.273 ----- -1.226 2.543 ----- RESID 11 (V): -3.781 0.883 ----- -2.997 1.212 1.033 RESID 12 (F): -7.299 1.185 ----- 0.099 1.133 0.724 RESID 13 (F): -7.268 0.068 ----- -2.094 2.058 1.633 RESID 14 (D): 6.239 0.628 ----- 2.001 -2.993 0.818 RESID 15 (M): -3.740 0.832 ----- -2.751 -2.480 0.221 RESID 16 (S): -2.937 0.223 ----- -0.947 -1.796 1.709 RESID 17 (V): 0.160 -0.126 ----- -0.208 -0.535 0.494 RESID 18 (G): 13.365 ----- ----- 5.449 ----- 1.121 RESID 19 (G): -11.306 ----- ----- -1.309 ----- -0.189 RESID 20 (Q): 0.371 ----- ----- -3.517 ----- -0.670 RESID 21 (P): ----- -0.620 ----- 3.958 -0.935 ----- RESID 22 (A): ----- 0.580 ----- -1.342 1.621 ----- RESID 23 (G): -7.865 ----- ----- -1.236 ----- -0.921 RESID 24 (R): 1.034 1.069 ----- -1.963 ----- 0.578 RESID 25 (I): 6.448 -0.065 ----- 0.606 1.132 1.220 RESID 26 (V): 5.708 0.590 ----- 0.054 -1.815 0.779 RESID 27 (M): 1.437 0.062 ----- -0.012 2.510 1.412 RESID 28 (E): -2.147 0.034 ----- -1.035 -1.129 0.338 RESID 29 (L): -0.079 0.283 ----- -1.634 -0.530 -0.340 RESID 30 (F): -0.620 0.526 ----- -3.757 -5.131 1.119 RESID 31 (A): 6.582 -0.537 ----- 3.079 -0.433 0.659 RESID 32 (D): -11.925 -0.660 ----- -0.152 -1.927 -0.341 RESID 33 (T): 1.518 0.157 ----- 0.262 2.721 -0.916 RESID 34 (T): 0.582 0.333 ----- -6.701 -0.255 0.567 RESID 35 (P): ----- -0.498 ----- 5.799 -1.506 ----- RESID 36 (R): ----- -0.274 ----- 1.744 -0.893 ----- RESID 37 (T): 11.317 -0.065 ----- 1.978 1.251 1.623 RESID 38 (A): 2.797 -0.287 ----- -0.482 -0.149 1.115 RESID 39 (E): -2.356 0.218 ----- -1.535 -0.563 0.007 RESID 40 (N): -1.331 -0.380 ----- 0.430 2.010 -0.870 RESID 41 (F): -2.380 -0.070 ----- 0.799 1.380 -0.759 RESID 42 (R): 0.151 -0.532 ----- 1.597 -0.124 1.665 RESID 43 (A): -5.013 0.268 ----- -1.359 -0.552 -0.306 RESID 44 (L): 2.138 -0.293 ----- -0.996 -0.392 -0.411 RESID 45 (C): 2.799 -0.618 ----- 2.258 0.338 0.155 RESID 46 (T): -4.452 0.391 ----- -3.378 0.397 -0.781 RESID 47 (G): 3.737 ----- ----- -2.235 ----- -0.286 RESID 48 (E): -5.804 0.265 ----- 1.013 ----- -0.394 RESID 49 (K): 0.304 0.301 ----- -3.714 -1.560 1.660 RESID 50 (G): 0.027 ----- ----- 0.819 ----- -0.923 RESID 51 (T): 7.797 0.000 ----- 1.591 ----- 1.310 RESID 52 (G): 1.562 ----- ----- -2.011 ----- 0.117 RESID 53 (R): 1.890 -0.075 ----- 2.925 ----- 2.355 RESID 54 (S): -5.337 0.118 ----- -0.802 0.861 0.496 RESID 55 (G): 3.681 ----- ----- -0.826 ----- -0.055 RESID 56 (K): -0.436 ----- ----- -3.532 ----- 0.178 RESID 57 (P): ----- -0.524 ----- 2.669 -1.681 ----- RESID 58 (L): ----- -0.491 ----- -2.170 -3.228 ----- RESID 59 (H): -1.917 1.810 ----- -3.507 6.500 -1.716 RESID 60 (Y): -0.067 -0.321 ----- -0.139 -2.773 0.917 RESID 61 (K): 0.176 -1.004 ----- 0.662 -0.030 -3.470 RESID 62 (D): 1.684 -0.280 ----- 0.578 -0.896 1.063 RESID 63 (S): 3.436 -0.031 ----- 0.958 1.424 0.380 RESID 64 (S): -2.024 1.300 ----- -0.674 1.605 1.010 RESID 65 (F): 3.862 0.492 ----- -1.656 -4.245 0.079 RESID 66 (H): -1.123 0.157 ----- 0.064 1.901 -1.564 RESID 67 (R): -4.881 0.941 ----- -3.835 2.303 -1.688 RESID 68 (V): 11.311 0.112 ----- 1.192 -0.530 1.521 RESID 69 (I): 8.868 0.439 ----- -2.452 -0.004 0.608 RESID 70 (P): ----- -0.559 ----- 2.696 -3.598 ----- RESID 71 (G): ----- ----- ----- 0.152 ----- ----- RESID 72 (F): -4.211 1.021 ----- -1.483 ----- -0.616 RESID 73 (M): -6.731 0.257 ----- -0.949 -0.310 0.633 RESID 74 (C): 2.582 -0.228 ----- -1.685 -1.192 0.628 RESID 75 (Q): 7.239 -0.007 ----- 0.369 -1.190 0.783 RESID 76 (G): -1.326 ----- ----- 0.421 ----- -1.194 RESID 77 (G): -5.180 ----- ----- 3.412 ----- 2.200 RESID 78 (D): 6.871 -0.064 ----- -1.614 ----- 1.931 RESID 79 (F): -0.676 0.658 ----- 0.584 -2.047 -0.955 RESID 80 (T): -0.651 0.428 ----- -0.985 -0.182 -0.357 RESID 81 (A): 10.416 0.909 ----- -0.791 1.841 2.149 RESID 82 (G): -2.069 ----- ----- 1.127 ----- -1.097 RESID 83 (N): -5.108 0.279 ----- -1.441 ----- -1.307 RESID 84 (G): 2.815 ----- ----- 0.062 ----- 1.553 RESID 85 (T): -1.834 0.408 ----- -0.141 ----- -0.040 RESID 86 (G): 5.982 ----- ----- -1.256 ----- 0.342 RESID 87 (G): 1.282 ----- ----- -0.617 ----- 1.105 RESID 88 (E): 0.103 0.672 ----- 0.408 ----- -0.882 RESID 89 (S): 1.524 0.797 ----- -1.208 4.724 0.085 RESID 90 (I): -9.175 -0.197 ----- 3.440 -1.658 0.360 RESID 91 (Y): -2.629 0.466 ----- -3.163 0.320 -0.560 RESID 92 (G): -1.586 ----- ----- -2.311 ----- -0.313 RESID 93 (A): 5.546 0.189 ----- 2.976 ----- 0.411 RESID 94 (K): -4.776 0.800 ----- -0.971 0.774 0.094 RESID 95 (F): -2.338 0.253 ----- -2.478 2.492 0.753 RESID 96 (A): 1.160 -0.706 ----- 3.403 -1.305 0.808 RESID 97 (D): -2.140 -0.509 ----- 0.784 0.272 0.327 RESID 98 (E): 8.211 -0.742 ----- 5.218 1.419 1.049 RESID 99 (N): -10.506 -0.751 ----- 0.627 -0.776 -1.512 RESID 100 (F): -6.512 1.460 ----- -2.121 -0.433 0.015 RESID 101 (I): 3.098 -0.967 ----- 5.495 2.239 -0.523 RESID 102 (K): -3.852 0.721 ----- -3.761 -0.125 0.642 RESID 103 (K): 0.582 0.305 ----- -1.572 1.187 -0.050 RESID 104 (H): 2.408 -0.616 ----- 2.892 -6.659 2.299 RESID 105 (T): -3.554 -0.656 ----- 2.147 1.981 -1.243 RESID 106 (G): -3.442 ----- ----- 0.224 ----- -1.154 RESID 107 (P): ----- -0.930 ----- 0.919 ----- ----- RESID 108 (G): ----- ----- ----- 0.599 ----- ----- RESID 109 (I): 1.792 0.169 ----- -2.087 ----- -2.117 RESID 110 (L): 7.860 0.301 ----- 1.259 -0.209 0.402 RESID 111 (S): -2.479 0.547 ----- -1.908 2.981 0.335 RESID 112 (M): 3.132 -0.025 ----- -0.122 -3.948 0.212 RESID 113 (A): -3.942 -0.380 ----- -0.107 -1.788 -0.675 RESID 114 (N): -11.154 -0.386 ----- 0.533 1.283 -0.970 RESID 115 (A): 0.734 0.521 ----- -1.052 -0.556 0.695 RESID 116 (G): -0.699 ----- ----- -2.814 ----- -0.546 RESID 117 (P): ----- -0.190 ----- 2.109 ----- ----- RESID 118 (N): ----- -0.548 ----- 1.896 -2.200 ----- RESID 119 (T): -0.024 0.556 ----- -3.441 1.502 1.524 RESID 120 (N): 3.542 -0.474 ----- 4.241 -1.820 -0.493 RESID 121 (G): -3.734 ----- ----- 0.160 ----- 0.739 RESID 122 (S): -0.374 0.185 ----- -0.103 ----- 0.327 RESID 123 (Q): 7.180 0.881 ----- 0.910 2.399 0.026 RESID 124 (F): -1.894 0.884 ----- -1.031 1.705 0.040 RESID 125 (F): 0.686 0.345 ----- -1.026 0.445 2.136 RESID 126 (I): 0.078 0.195 ----- 0.659 -1.684 0.607 RESID 127 (C): 6.884 -0.343 ----- 2.590 -2.473 1.237 RESID 128 (T): -6.720 -0.587 ----- 0.217 -5.562 0.195 RESID 129 (A): -3.048 0.021 ----- -0.813 3.508 -1.170 RESID 130 (K): -0.518 -0.749 ----- 2.606 -1.774 1.126 RESID 131 (T): 4.374 -0.500 ----- -5.379 -0.463 -1.022 RESID 132 (E): 1.879 0.912 ----- 5.127 -0.596 1.123 RESID 133 (W): -8.924 -0.805 ----- -1.462 -2.528 -0.366 RESID 134 (L): 0.961 -0.006 ----- -1.460 -1.907 -0.610 RESID 135 (D): 3.538 0.364 ----- 2.678 0.271 0.663 RESID 136 (G): 2.799 ----- ----- -0.990 ----- 1.976 RESID 137 (K): -7.983 -0.007 ----- -0.195 ----- -0.140 RESID 138 (H): 0.879 ----- ----- -2.110 2.515 -0.565 RESID 139 (V): 9.755 -0.534 ----- 1.250 1.165 0.747 RESID 140 (V): 10.106 -0.176 ----- 1.601 -2.244 1.277 RESID 141 (F): 0.654 -0.070 ----- -0.232 0.475 -0.477 RESID 142 (G): 3.600 ----- ----- 2.070 ----- -1.110 RESID 143 (Q): -2.309 0.286 ----- -1.776 ----- 1.419 RESID 144 (V): 6.663 -0.607 ----- 3.171 -4.168 1.269 RESID 145 (V): -1.559 0.446 ----- -0.700 0.556 0.897 RESID 146 (E): -2.034 0.032 ----- 0.222 2.707 -0.459 RESID 147 (G): 1.383 ----- ----- 2.184 ----- 1.329 RESID 148 (M): 3.870 0.223 ----- 0.084 ----- 0.389 RESID 149 (D): -3.454 -0.021 ----- -0.648 -1.202 1.090 RESID 150 (V): 7.597 -0.203 ----- 0.633 0.642 -0.545 RESID 151 (V): 0.453 -0.603 ----- 3.074 -1.260 0.281 RESID 152 (K): -4.402 0.352 ----- -1.414 -1.151 -0.433 RESID 153 (A): 2.728 0.062 ----- -0.102 -0.951 0.128 RESID 154 (I): -0.107 -0.449 ----- 0.981 0.894 0.418 RESID 155 (E): 2.169 -0.205 ----- -0.481 1.616 0.623 RESID 156 (K): -4.566 -0.081 ----- -0.379 -0.314 -0.220 RESID 157 (V): -8.906 0.916 ----- -4.747 0.059 -0.559 RESID 158 (G): 5.059 ----- ----- -1.206 ----- 0.148 RESID 159 (S): -5.610 0.038 ----- 0.379 ----- 0.456 RESID 160 (S): 3.704 -0.459 ----- 4.732 -2.958 1.358 RESID 161 (S): -3.344 0.320 ----- -2.005 1.642 -0.884 RESID 162 (G): 5.056 ----- ----- -2.054 ----- 0.444 RESID 163 (R): -1.492 0.176 ----- 1.056 ----- -0.857 RESID 164 (T): 0.282 0.443 ----- -1.199 -0.209 1.185 RESID 165 (A): 0.835 -0.324 ----- 2.215 -0.488 1.033 RESID 166 (K): -11.352 0.334 ----- -5.316 5.919 -0.970 RESID 167 (K): 2.258 -0.419 ----- 3.126 -1.615 0.876 RESID 168 (V): 12.544 0.843 ----- -0.435 0.793 0.980 RESID 169 (V): 7.062 -0.789 ----- 1.056 2.800 0.203 RESID 170 (V): 3.234 -0.379 ----- 0.907 -6.255 0.858 RESID 171 (E): 5.560 -0.155 ----- -0.438 -0.054 0.348 RESID 172 (D): -13.819 0.127 ----- -1.009 1.612 -0.783 RESID 173 (C): 0.964 -0.051 ----- -3.303 -0.364 1.318 RESID 174 (G): -2.908 ----- ----- 2.114 ----- -1.937 RESID 175 (Q): -1.015 0.520 ----- -1.202 ----- 1.868 RESID 176 (L): 6.056 0.073 ----- 1.709 0.244 0.832 RESID 177 (S): -1.797 -0.224 ----- 0.582 0.179 -0.415 DATA CS_STAT_INFO N RMS: 5.111 ppm Count: 157 Average Difference: -0.185 +/- 5.124 ppm DATA CS_STAT_INFO HA RMS: 0.595 ppm Count: 191 Average Difference: -0.043 +/- 0.595 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: 2.206 ppm Count: 173 Average Difference: 0.077 +/- 2.211 ppm DATA CS_STAT_INFO CB RMS: 2.139 ppm Count: 126 Average Difference: 0.148 +/- 2.143 ppm DATA CS_STAT_INFO HN RMS: 1.022 ppm Count: 157 Average Difference: -0.235 +/- 0.998 ppm