For BMRB entry 19305: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): C 174.818 174.818 174.942 -0.124 RESID 2 (S): CA 58.418 58.418 59.814 -1.396 RESID 2 (S): CB 64.052 64.052 63.588 0.464 RESID 3 (A): N 125.940 125.940 121.638 4.302 RESID 3 (A): C 177.844 177.844 175.900 1.944 RESID 3 (A): CA 52.489 52.489 53.215 -0.726 RESID 3 (A): CB 19.149 19.149 17.938 1.211 RESID 3 (A): H 8.433 8.433 8.422 0.011 RESID 4 (A): N 123.556 123.556 116.302 7.254 RESID 4 (A): C 177.920 177.920 174.475 3.445 RESID 4 (A): CA 52.100 52.100 52.066 0.033 RESID 4 (A): CB 19.383 19.383 20.214 -0.831 RESID 4 (A): H 8.263 8.263 7.993 0.270 RESID 5 (D): N 120.523 120.523 118.562 1.961 RESID 5 (D): C 176.127 176.127 173.841 2.286 RESID 5 (D): CA 54.679 54.679 54.237 0.442 RESID 5 (D): CB 41.618 41.618 42.864 -1.246 RESID 5 (D): H 8.261 8.261 7.946 0.315 RESID 6 (L): N 121.097 121.097 123.871 -2.774 RESID 6 (L): C 176.291 176.291 175.063 1.228 RESID 6 (L): CA 54.140 54.140 53.937 0.203 RESID 6 (L): CB 43.298 43.298 43.575 -0.277 RESID 6 (L): H 8.283 8.283 7.968 0.315 RESID 7 (E): N 121.518 121.518 123.894 -2.376 RESID 7 (E): C 176.537 176.537 175.508 1.029 RESID 7 (E): CA 54.411 54.411 54.544 -0.133 RESID 7 (E): CB 33.355 33.355 31.770 1.585 RESID 7 (E): H 9.137 9.137 8.573 0.564 RESID 8 (L): N 117.214 117.214 126.062 -8.848 RESID 8 (L): C 178.166 178.166 175.768 2.398 RESID 8 (L): CA 53.556 53.556 53.883 -0.327 RESID 8 (L): CB 44.193 44.193 41.530 2.663 RESID 8 (L): H 8.295 8.295 8.037 0.258 RESID 9 (E): N 120.924 120.924 125.029 -4.105 RESID 9 (E): C 175.277 175.277 175.095 0.182 RESID 9 (E): CA 55.153 55.153 54.155 0.998 RESID 9 (E): CB 34.328 34.328 32.414 1.914 RESID 9 (E): H 8.667 8.667 8.675 -0.008 RESID 10 (R): N 132.313 132.313 128.826 3.487 RESID 10 (R): C 175.970 175.970 175.332 0.638 RESID 10 (R): CA 59.205 59.205 56.873 2.332 RESID 10 (R): CB 28.592 28.592 30.154 -1.562 RESID 10 (R): H 9.451 9.451 8.800 0.651 RESID 11 (A): N 126.988 126.988 128.540 -1.552 RESID 11 (A): C 177.051 177.051 176.133 0.918 RESID 11 (A): CA 52.299 52.299 53.336 -1.037 RESID 11 (A): CB 23.608 23.608 20.422 3.186 RESID 11 (A): H 9.053 9.053 8.598 0.455 RESID 12 (A): N 116.145 116.145 119.050 -2.905 RESID 12 (A): C 175.963 175.963 174.651 1.312 RESID 12 (A): CA 51.944 51.944 51.436 0.508 RESID 12 (A): CB 22.415 22.415 20.656 1.759 RESID 12 (A): H 7.662 7.662 7.645 0.017 RESID 13 (D): N 119.698 119.698 119.605 0.093 RESID 13 (D): C 176.304 176.304 174.922 1.382 RESID 13 (D): CA 54.141 54.141 53.343 0.798 RESID 13 (D): CB 41.541 41.541 43.572 -2.031 RESID 13 (D): H 8.554 8.554 8.368 0.186 RESID 14 (V): N 121.604 121.604 122.269 -0.665 RESID 14 (V): C 174.782 174.782 174.989 -0.207 RESID 14 (V): CA 63.357 63.357 62.611 0.746 RESID 14 (V): CB 29.899 29.899 30.538 -0.639 RESID 14 (V): H 8.957 8.957 8.484 0.473 RESID 15 (K): N 124.201 124.201 127.519 -3.318 RESID 15 (K): C 173.508 173.508 175.203 -1.695 RESID 15 (K): CA 54.779 54.779 55.815 -1.036 RESID 15 (K): CB 34.011 34.011 34.874 -0.863 RESID 15 (K): H 6.963 6.963 7.797 -0.834 RESID 16 (W): N 123.000 123.000 130.308 -7.308 RESID 16 (W): C 176.334 176.334 175.019 1.315 RESID 16 (W): CA 57.322 57.322 58.266 -0.944 RESID 16 (W): CB 29.141 29.141 28.649 0.492 RESID 16 (W): H 8.820 8.820 9.069 -0.249 RESID 17 (E): N 132.074 132.074 127.453 4.621 RESID 17 (E): C 176.750 176.750 174.735 2.015 RESID 17 (E): CA 54.573 54.573 56.159 -1.586 RESID 17 (E): CB 30.077 30.077 30.475 -0.398 RESID 17 (E): H 9.214 9.214 7.658 1.556 RESID 18 (D): N 126.592 126.592 120.857 5.735 RESID 18 (D): C 177.312 177.312 176.824 0.488 RESID 18 (D): CA 56.970 56.970 55.143 1.827 RESID 18 (D): CB 41.184 41.184 41.448 -0.264 RESID 18 (D): H 8.734 8.734 7.587 1.147 RESID 19 (Q): N 117.887 117.887 116.395 1.492 RESID 19 (Q): C 175.210 175.210 174.002 1.208 RESID 19 (Q): CA 55.079 55.079 55.229 -0.150 RESID 19 (Q): CB 27.577 27.577 30.499 -2.922 RESID 19 (Q): H 8.751 8.751 7.701 1.050 RESID 20 (A): N 123.133 123.133 122.408 0.725 RESID 20 (A): C 177.872 177.872 176.700 1.172 RESID 20 (A): CA 51.939 51.939 52.876 -0.937 RESID 20 (A): CB 20.176 20.176 17.288 2.888 RESID 20 (A): H 7.358 7.358 7.693 -0.335 RESID 21 (E): N 121.158 121.158 121.293 -0.135 RESID 21 (E): C 174.814 174.814 175.826 -1.012 RESID 21 (E): CA 56.439 56.439 55.124 1.315 RESID 21 (E): CB 30.540 30.540 31.242 -0.702 RESID 21 (E): H 8.068 8.068 8.173 -0.105 RESID 22 (I): N 123.532 123.532 127.326 -3.794 RESID 22 (I): C 177.749 177.749 175.936 1.813 RESID 22 (I): CA 59.762 59.762 61.570 -1.808 RESID 22 (I): CB 38.823 38.823 36.587 2.236 RESID 22 (I): H 8.253 8.253 8.600 -0.347 RESID 23 (S): N 120.415 120.415 121.713 -1.298 RESID 23 (S): C 178.931 178.931 173.129 5.802 RESID 23 (S): CA 57.297 57.297 56.931 0.366 RESID 23 (S): CB 65.028 65.028 64.465 0.563 RESID 23 (S): H 8.826 8.826 8.725 0.101 RESID 24 (G): N 109.637 109.637 109.495 0.142 RESID 24 (G): C 173.968 173.968 173.516 0.452 RESID 24 (G): CA 44.986 44.986 44.655 0.331 RESID 24 (G): H 8.344 8.344 8.088 0.256 RESID 25 (S): N 114.322 114.322 116.883 -2.561 RESID 25 (S): C 173.083 173.083 173.170 -0.087 RESID 25 (S): CA 57.817 57.817 58.831 -1.014 RESID 25 (S): CB 64.378 64.378 62.812 1.566 RESID 25 (S): H 7.512 7.512 8.393 -0.881 RESID 26 (S): N 112.681 112.681 122.370 -9.689 RESID 26 (S): C 172.520 172.520 172.598 -0.078 RESID 26 (S): CA 54.532 54.532 56.222 -1.690 RESID 26 (S): CB 63.513 63.513 65.160 -1.647 RESID 26 (S): H 8.390 8.390 8.448 -0.058 RESID 27 (P): C 175.326 175.326 175.882 -0.556 RESID 27 (P): CA 62.891 62.891 63.123 -0.232 RESID 27 (P): CB 32.122 32.122 32.080 0.043 RESID 28 (I): N 117.805 117.805 121.910 -4.105 RESID 28 (I): C 176.830 176.830 175.905 0.925 RESID 28 (I): CA 60.928 60.928 60.354 0.574 RESID 28 (I): CB 38.464 38.464 36.919 1.545 RESID 28 (I): H 8.068 8.068 8.162 -0.094 RESID 29 (L): N 126.813 126.813 129.117 -2.304 RESID 29 (L): C 176.201 176.201 176.283 -0.082 RESID 29 (L): CA 53.655 53.655 54.319 -0.664 RESID 29 (L): CB 46.154 46.154 43.603 2.551 RESID 29 (L): H 8.740 8.740 7.934 0.806 RESID 30 (S): N 118.818 118.818 117.606 1.212 RESID 30 (S): CA 58.364 58.364 57.539 0.825 RESID 30 (S): CB 63.522 63.522 64.294 -0.772 RESID 30 (S): H 8.920 8.920 8.473 0.447 RESID 31 (I): N 119.416 119.416 122.669 -3.253 RESID 31 (I): C 176.112 176.112 173.895 2.217 RESID 31 (I): CA 58.478 58.478 60.638 -2.160 RESID 31 (I): CB 42.961 42.961 42.276 0.685 RESID 31 (I): H 8.291 8.291 8.739 -0.448 RESID 32 (T): N 115.858 115.858 122.080 -6.222 RESID 32 (T): C 173.764 173.764 173.992 -0.228 RESID 32 (T): CA 60.786 60.786 60.781 0.005 RESID 32 (T): CB 70.836 70.836 69.293 1.543 RESID 32 (T): H 8.908 8.908 8.765 0.143 RESID 33 (I): N 124.516 124.516 127.329 -2.813 RESID 33 (I): C 177.171 177.171 175.305 1.866 RESID 33 (I): CA 61.153 61.153 62.155 -1.002 RESID 33 (I): CB 39.260 39.260 38.560 0.700 RESID 33 (I): H 8.623 8.623 8.564 0.059 RESID 34 (S): N 123.627 123.627 123.312 0.315 RESID 34 (S): C 176.264 176.264 172.926 3.338 RESID 34 (S): CA 58.294 58.294 57.555 0.739 RESID 34 (S): CB 64.470 64.470 65.517 -1.047 RESID 34 (S): H 8.832 8.832 8.614 0.218 RESID 35 (E): N 119.589 119.589 124.729 -5.140 RESID 35 (E): C 176.550 176.550 176.408 0.142 RESID 35 (E): CA 59.132 59.132 58.041 1.091 RESID 35 (E): CB 28.634 28.634 29.273 -0.638 RESID 35 (E): H 8.838 8.838 9.088 -0.250 RESID 36 (D): N 114.406 114.406 116.920 -2.514 RESID 36 (D): C 177.064 177.064 176.263 0.801 RESID 36 (D): CA 52.677 52.677 56.355 -3.678 RESID 36 (D): CB 39.890 39.890 39.500 0.390 RESID 36 (D): H 7.709 7.709 8.636 -0.927 RESID 37 (G): N 107.447 107.447 107.545 -0.098 RESID 37 (G): C 175.396 175.396 174.948 0.448 RESID 37 (G): CA 46.784 46.784 45.352 1.432 RESID 37 (G): H 8.064 8.064 7.998 0.066 RESID 38 (S): N 116.895 116.895 116.303 0.592 RESID 38 (S): C 174.769 174.769 173.514 1.255 RESID 38 (S): CA 58.731 58.731 57.913 0.818 RESID 38 (S): CB 63.539 63.539 65.572 -2.033 RESID 38 (S): H 8.033 8.033 8.063 -0.030 RESID 39 (M): N 125.939 125.939 119.070 6.869 RESID 39 (M): C 176.098 176.098 175.142 0.956 RESID 39 (M): CA 55.144 55.144 54.743 0.401 RESID 39 (M): CB 34.528 34.528 37.411 -2.883 RESID 39 (M): H 9.170 9.170 8.372 0.798 RESID 40 (S): N 114.565 114.565 113.177 1.388 RESID 40 (S): C 173.430 173.430 172.585 0.845 RESID 40 (S): CA 57.071 57.071 57.078 -0.007 RESID 40 (S): CB 65.778 65.778 67.477 -1.699 RESID 40 (S): H 8.443 8.443 8.808 -0.365 RESID 41 (I): N 124.144 124.144 122.994 1.150 RESID 41 (I): C 177.097 177.097 176.505 0.592 RESID 41 (I): CA 62.405 62.405 59.269 3.136 RESID 41 (I): CB 37.829 37.829 35.069 2.760 RESID 41 (I): H 8.910 8.910 8.198 0.712 RESID 42 (K): N 129.562 129.562 125.596 3.966 RESID 42 (K): C 176.844 176.844 176.322 0.522 RESID 42 (K): CA 57.101 57.101 59.233 -2.132 RESID 42 (K): CB 32.713 32.713 31.218 1.494 RESID 42 (K): H 8.661 8.661 8.930 -0.269 RESID 46 (E): H 8.296 8.296 8.451 -0.155 RESID 47 (E): N 122.151 122.151 123.622 -1.471 RESID 47 (E): C 177.260 177.260 175.956 1.304 RESID 47 (E): CA 56.772 56.772 55.907 0.865 RESID 47 (E): CB 29.912 29.912 31.267 -1.355 RESID 47 (E): H 8.471 8.471 8.507 -0.036 RESID 48 (Q): N 121.644 121.644 122.296 -0.652 RESID 48 (Q): C 176.917 176.917 175.780 1.137 RESID 48 (Q): CA 55.839 55.839 56.395 -0.555 RESID 48 (Q): CB 29.274 29.274 29.127 0.147 RESID 48 (Q): H 8.486 8.486 8.566 -0.080 RESID 49 (T): N 115.991 115.991 117.173 -1.182 RESID 49 (T): C 175.373 175.373 174.473 0.900 RESID 49 (T): CA 61.987 61.987 63.976 -1.989 RESID 49 (T): CB 69.915 69.915 69.448 0.466 RESID 49 (T): H 8.271 8.271 8.542 -0.271 RESID 50 (L): N 124.864 124.864 120.457 4.407 RESID 50 (L): C 178.744 178.744 174.744 4.000 RESID 50 (L): CA 55.600 55.600 55.899 -0.299 RESID 50 (L): CB 41.789 41.789 42.473 -0.684 RESID 50 (L): H 8.387 8.387 7.530 0.857 RESID 51 (G): N 109.791 109.791 109.136 0.655 RESID 51 (G): C 175.578 175.578 173.523 2.055 RESID 51 (G): CA 45.461 45.461 44.763 0.698 RESID 51 (G): H 8.442 8.442 8.032 0.410 RESID 54 (G): C 175.240 175.240 174.240 1.000 RESID 54 (G): CA 44.919 44.919 44.711 0.208 RESID 55 (S): N 115.566 115.566 116.697 -1.131 RESID 55 (S): C 176.034 176.034 175.320 0.714 RESID 55 (S): CA 58.579 58.579 57.068 1.511 RESID 55 (S): CB 63.944 63.944 64.471 -0.527 RESID 55 (S): H 8.364 8.364 8.247 0.117 RESID 56 (G): N 110.809 110.809 107.256 3.553 RESID 56 (G): C 175.569 175.569 175.322 0.247 RESID 56 (G): CA 45.599 45.599 44.877 0.723 RESID 56 (G): H 8.533 8.533 8.730 -0.197 RESID 59 (G): C 174.320 174.320 175.736 -1.416 RESID 59 (G): CA 45.298 45.298 46.340 -1.042 RESID 60 (E): N 121.154 121.154 119.754 1.400 RESID 60 (E): C 177.130 177.130 177.496 -0.366 RESID 60 (E): CA 56.817 56.817 57.271 -0.454 RESID 60 (E): CB 29.884 29.884 29.538 0.346 RESID 60 (E): H 8.309 8.309 8.180 0.129 RESID 61 (F): N 120.679 120.679 120.192 0.487 RESID 61 (F): C 176.283 176.283 175.045 1.238 RESID 61 (F): CA 57.649 57.649 60.108 -2.459 RESID 61 (F): CB 39.121 39.121 38.399 0.722 RESID 61 (F): H 8.336 8.336 8.240 0.096 RESID 62 (A): N 126.042 126.042 117.919 8.123 RESID 62 (A): C 178.416 178.416 175.094 3.322 RESID 62 (A): CA 52.718 52.718 52.717 0.001 RESID 62 (A): CB 19.000 19.000 20.693 -1.693 RESID 62 (A): H 8.117 8.117 8.184 -0.067 RESID 63 (G): N 107.177 107.177 105.914 1.263 RESID 63 (G): C 174.354 174.354 174.189 0.165 RESID 63 (G): CA 45.255 45.255 45.624 -0.369 RESID 63 (G): H 7.633 7.633 8.077 -0.444 RESID 64 (V): N 119.038 119.038 120.660 -1.622 RESID 64 (V): C 176.436 176.436 175.481 0.955 RESID 64 (V): CA 62.228 62.228 61.561 0.667 RESID 64 (V): CB 32.332 32.332 32.048 0.284 RESID 64 (V): H 7.828 7.828 7.979 -0.151 RESID 65 (L): N 125.286 125.286 115.540 9.746 RESID 65 (L): C 177.003 177.003 176.646 0.357 RESID 65 (L): CA 54.757 54.757 55.535 -0.778 RESID 65 (L): CB 41.759 41.759 40.805 0.954 RESID 65 (L): H 8.108 8.108 7.786 0.322 RESID 66 (W): N 121.659 121.659 126.755 -5.096 RESID 66 (W): C 176.126 176.126 174.706 1.420 RESID 66 (W): CA 56.961 56.961 57.288 -0.327 RESID 66 (W): CB 29.776 29.776 28.680 1.096 RESID 66 (W): H 7.952 7.952 8.817 -0.865 RESID 67 (D): N 121.666 121.666 119.380 2.286 RESID 67 (D): C 176.127 176.127 174.391 1.736 RESID 67 (D): CA 54.200 54.200 54.830 -0.630 RESID 67 (D): CB 41.457 41.457 41.432 0.025 RESID 67 (D): H 8.266 8.266 7.630 0.636 RESID 68 (V): N 121.036 121.036 117.845 3.191 RESID 68 (V): C 175.255 175.255 175.051 0.204 RESID 68 (V): CA 59.916 59.916 59.496 0.420 RESID 68 (V): CB 32.229 32.229 32.045 0.184 RESID 68 (V): H 7.954 7.954 8.026 -0.072 RESID 69 (P): C 177.494 177.494 177.168 0.326 RESID 69 (P): CA 63.246 63.246 64.111 -0.865 RESID 69 (P): CB 31.634 31.634 32.145 -0.511 RESID 70 (S): N 117.420 117.420 114.330 3.090 RESID 70 (S): C 172.881 172.881 172.256 0.625 RESID 70 (S): CA 56.807 56.807 55.642 1.165 RESID 70 (S): CB 63.403 63.403 63.842 -0.439 RESID 70 (S): H 8.402 8.402 7.867 0.535 RESID 73 (P): C 177.762 177.762 176.227 1.535 RESID 73 (P): CA 63.000 63.000 62.422 0.578 RESID 73 (P): CB 31.595 31.595 30.485 1.110 RESID 74 (V): N 119.837 119.837 115.956 3.881 RESID 74 (V): C 177.459 177.459 176.866 0.593 RESID 74 (V): CA 62.384 62.384 63.303 -0.919 RESID 74 (V): CB 32.410 32.410 30.595 1.815 RESID 74 (V): H 8.187 8.187 7.905 0.282 RESID 75 (G): N 112.072 112.072 109.356 2.716 RESID 75 (G): C 174.507 174.507 175.084 -0.577 RESID 75 (G): CA 45.145 45.145 45.722 -0.577 RESID 75 (G): H 8.430 8.430 8.429 0.001 RESID 76 (K): N 121.004 121.004 115.642 5.362 RESID 76 (K): C 177.041 177.041 174.838 2.203 RESID 76 (K): CA 56.142 56.142 57.325 -1.183 RESID 76 (K): CB 32.895 32.895 32.068 0.827 RESID 76 (K): H 8.207 8.207 8.258 -0.051 RESID 77 (A): N 124.982 124.982 119.158 5.824 RESID 77 (A): C 178.111 178.111 176.014 2.097 RESID 77 (A): CA 52.860 52.860 51.830 1.030 RESID 77 (A): CB 18.986 18.986 19.486 -0.500 RESID 77 (A): H 8.431 8.431 7.682 0.749 RESID 81 (D): N 119.416 119.416 121.100 -1.684 RESID 81 (D): C 177.906 177.906 176.151 1.755 RESID 81 (D): CA 55.828 55.828 54.261 1.567 RESID 81 (D): CB 40.359 40.359 41.271 -0.912 RESID 81 (D): H 7.783 7.783 7.887 -0.104 RESID 82 (G): N 107.560 107.560 106.395 1.165 RESID 82 (G): C 172.007 172.007 172.214 -0.207 RESID 82 (G): CA 45.403 45.403 45.490 -0.087 RESID 82 (G): H 8.798 8.798 8.391 0.407 RESID 83 (A): N 122.533 122.533 123.740 -1.207 RESID 83 (A): C 177.344 177.344 175.974 1.370 RESID 83 (A): CA 50.920 50.920 51.652 -0.732 RESID 83 (A): CB 19.604 19.604 19.195 0.409 RESID 83 (A): H 9.377 9.377 7.780 1.597 RESID 84 (Y): N 122.717 122.717 124.681 -1.964 RESID 84 (Y): C 175.579 175.579 175.842 -0.263 RESID 84 (Y): CA 57.131 57.131 57.478 -0.347 RESID 84 (Y): CB 42.788 42.788 41.878 0.910 RESID 84 (Y): H 9.506 9.506 8.969 0.537 RESID 85 (R): N 116.594 116.594 120.846 -4.252 RESID 85 (R): C 175.587 175.587 175.099 0.488 RESID 85 (R): CA 55.330 55.330 55.128 0.202 RESID 85 (R): CB 32.676 32.676 32.319 0.357 RESID 85 (R): H 9.170 9.170 8.963 0.207 RESID 86 (I): N 121.076 121.076 126.284 -5.208 RESID 86 (I): C 176.096 176.096 175.208 0.888 RESID 86 (I): CA 61.131 61.131 60.884 0.247 RESID 86 (I): CB 38.654 38.654 38.033 0.621 RESID 86 (I): H 8.816 8.816 8.458 0.358 RESID 87 (K): N 126.301 126.301 127.700 -1.399 RESID 87 (K): C 174.688 174.688 175.163 -0.475 RESID 87 (K): CA 54.547 54.547 54.538 0.009 RESID 87 (K): CB 35.732 35.732 34.521 1.211 RESID 87 (K): H 9.562 9.562 8.575 0.987 RESID 88 (Q): N 121.343 121.343 124.469 -3.126 RESID 88 (Q): C 176.135 176.135 174.377 1.758 RESID 88 (Q): CA 54.389 54.389 55.300 -0.911 RESID 88 (Q): CB 32.781 32.781 29.102 3.679 RESID 88 (Q): H 9.180 9.180 8.597 0.583 RESID 89 (K): N 131.180 131.180 129.886 1.294 RESID 89 (K): C 176.300 176.300 175.867 0.433 RESID 89 (K): CA 57.509 57.509 54.782 2.727 RESID 89 (K): CB 32.282 32.282 33.938 -1.656 RESID 89 (K): H 9.184 9.184 8.238 0.946 RESID 90 (G): N 115.574 115.574 112.473 3.101 RESID 90 (G): C 175.100 175.100 175.934 -0.834 RESID 90 (G): CA 44.353 44.353 44.091 0.262 RESID 90 (G): H 7.976 7.976 8.241 -0.265 RESID 91 (I): N 120.578 120.578 120.928 -0.350 RESID 91 (I): C 176.607 176.607 175.980 0.627 RESID 91 (I): CA 58.446 58.446 61.452 -3.006 RESID 91 (I): CB 37.677 37.677 37.171 0.506 RESID 91 (I): H 8.412 8.412 8.548 -0.136 RESID 92 (L): N 118.690 118.690 111.640 7.050 RESID 92 (L): C 177.453 177.453 175.671 1.782 RESID 92 (L): CA 54.556 54.556 53.993 0.563 RESID 92 (L): CB 41.478 41.478 41.854 -0.376 RESID 92 (L): H 8.300 8.300 7.438 0.862 RESID 93 (G): N 107.203 107.203 107.421 -0.218 RESID 93 (G): C 174.004 174.004 171.258 2.746 RESID 93 (G): CA 44.548 44.548 45.663 -1.115 RESID 93 (G): H 7.405 7.405 7.318 0.087 RESID 94 (Y): N 120.715 120.715 121.155 -0.440 RESID 94 (Y): C 177.338 177.338 174.932 2.406 RESID 94 (Y): CA 58.629 58.629 56.474 2.155 RESID 94 (Y): CB 40.670 40.670 41.240 -0.570 RESID 94 (Y): H 8.964 8.964 8.535 0.429 RESID 95 (S): N 115.389 115.389 117.584 -2.195 RESID 95 (S): C 174.208 174.208 172.844 1.364 RESID 95 (S): CA 57.526 57.526 57.538 -0.012 RESID 95 (S): CB 65.490 65.490 65.592 -0.102 RESID 95 (S): H 8.603 8.603 9.080 -0.477 RESID 96 (Q): N 125.159 125.159 124.442 0.717 RESID 96 (Q): CA 56.214 56.214 56.874 -0.660 RESID 96 (Q): CB 28.207 28.207 29.571 -1.364 RESID 96 (Q): H 9.368 9.368 8.862 0.506 RESID 97 (I): N 119.920 119.920 119.548 0.372 RESID 97 (I): C 175.406 175.406 175.139 0.267 RESID 97 (I): CA 60.743 60.743 60.217 0.526 RESID 97 (I): CB 38.883 38.883 39.821 -0.938 RESID 97 (I): H 8.646 8.646 8.531 0.115 RESID 98 (G): N 107.772 107.772 108.020 -0.248 RESID 98 (G): C 171.754 171.754 172.399 -0.645 RESID 98 (G): CA 46.304 46.304 45.376 0.928 RESID 98 (G): H 7.696 7.696 7.904 -0.208 RESID 99 (A): N 123.594 123.594 120.121 3.473 RESID 99 (A): C 176.061 176.061 174.884 1.177 RESID 99 (A): CA 50.975 50.975 50.959 0.016 RESID 99 (A): CB 23.502 23.502 22.024 1.478 RESID 99 (A): H 9.138 9.138 8.275 0.863 RESID 100 (G): N 104.159 104.159 105.373 -1.214 RESID 100 (G): C 173.928 173.928 171.696 2.232 RESID 100 (G): CA 46.905 46.905 45.463 1.442 RESID 100 (G): H 8.789 8.789 8.345 0.444 RESID 101 (V): N 115.725 115.725 120.848 -5.123 RESID 101 (V): C 175.575 175.575 173.964 1.611 RESID 101 (V): CA 59.960 59.960 61.316 -1.356 RESID 101 (V): CB 36.539 36.539 33.258 3.281 RESID 101 (V): H 8.390 8.390 8.224 0.166 RESID 102 (Y): N 134.432 134.432 130.895 3.537 RESID 102 (Y): C 175.713 175.713 174.071 1.642 RESID 102 (Y): CA 57.449 57.449 56.083 1.366 RESID 102 (Y): CB 41.243 41.243 41.279 -0.036 RESID 102 (Y): H 10.090 10.090 8.981 1.109 RESID 103 (K): N 127.768 127.768 125.770 1.998 RESID 103 (K): C 175.474 175.474 176.706 -1.232 RESID 103 (K): CA 56.447 56.447 54.246 2.201 RESID 103 (K): CB 36.408 36.408 36.863 -0.455 RESID 103 (K): H 8.975 8.975 8.854 0.121 RESID 104 (E): N 126.073 126.073 123.017 3.056 RESID 104 (E): C 177.314 177.314 176.303 1.011 RESID 104 (E): CA 56.763 56.763 59.082 -2.319 RESID 104 (E): CB 27.964 27.964 29.286 -1.322 RESID 104 (E): H 9.303 9.303 8.976 0.327 RESID 105 (G): N 104.651 104.651 106.430 -1.779 RESID 105 (G): C 174.420 174.420 172.993 1.427 RESID 105 (G): CA 45.847 45.847 45.513 0.334 RESID 105 (G): H 8.586 8.586 8.220 0.366 RESID 106 (T): N 117.019 117.019 117.072 -0.053 RESID 106 (T): C 172.846 172.846 171.863 0.983 RESID 106 (T): CA 60.955 60.955 61.985 -1.030 RESID 106 (T): CB 71.878 71.878 72.142 -0.264 RESID 106 (T): H 7.478 7.478 8.149 -0.671 RESID 107 (F): N 126.127 126.127 127.380 -1.253 RESID 107 (F): C 173.267 173.267 173.609 -0.342 RESID 107 (F): CA 57.375 57.375 55.204 2.171 RESID 107 (F): CB 40.046 40.046 40.760 -0.714 RESID 107 (F): H 9.007 9.007 8.771 0.236 RESID 108 (H): N 126.799 126.799 126.039 0.760 RESID 108 (H): C 174.178 174.178 173.377 0.801 RESID 108 (H): CA 55.778 55.778 53.359 2.419 RESID 108 (H): CB 30.587 30.587 30.097 0.490 RESID 108 (H): H 7.972 7.972 8.144 -0.172 RESID 109 (T): N 116.641 116.641 116.073 0.568 RESID 109 (T): C 173.754 173.754 172.345 1.409 RESID 109 (T): CA 60.602 60.602 59.447 1.155 RESID 109 (T): CB 67.918 67.918 70.275 -2.357 RESID 109 (T): H 8.946 8.946 8.097 0.849 RESID 110 (M): N 116.709 116.709 119.080 -2.371 RESID 110 (M): C 177.998 177.998 175.134 2.864 RESID 110 (M): CA 55.200 55.200 54.474 0.726 RESID 110 (M): CB 33.671 33.671 35.478 -1.807 RESID 110 (M): H 8.638 8.638 8.516 0.122 RESID 111 (W): N 125.294 125.294 125.919 -0.625 RESID 111 (W): C 178.725 178.725 176.891 1.834 RESID 111 (W): CA 61.379 61.379 60.397 0.982 RESID 111 (W): CB 27.279 27.279 31.680 -4.401 RESID 111 (W): H 7.426 7.426 8.281 -0.855 RESID 112 (H): N 111.409 111.409 116.247 -4.838 RESID 112 (H): C 175.936 175.936 176.392 -0.456 RESID 112 (H): CA 58.899 58.899 56.753 2.146 RESID 112 (H): CB 28.972 28.972 29.380 -0.407 RESID 112 (H): H 9.145 9.145 8.146 0.999 RESID 113 (V): N 119.200 119.200 115.168 4.032 RESID 113 (V): C 176.295 176.295 175.957 0.338 RESID 113 (V): CA 65.278 65.278 64.836 0.442 RESID 113 (V): CB 30.980 30.980 31.438 -0.458 RESID 113 (V): H 7.044 7.044 7.388 -0.344 RESID 114 (T): N 100.665 100.665 111.572 -10.907 RESID 114 (T): CA 60.972 60.972 62.851 -1.879 RESID 114 (T): CB 69.811 69.811 70.444 -0.633 RESID 114 (T): H 6.258 6.258 7.203 -0.945 RESID 115 (R): N 120.963 120.963 120.845 0.118 RESID 115 (R): C 176.193 176.193 175.655 0.538 RESID 115 (R): CA 56.335 56.335 54.713 1.622 RESID 115 (R): CB 31.507 31.507 31.052 0.455 RESID 115 (R): H 8.904 8.904 7.930 0.974 RESID 116 (G): N 100.910 100.910 107.774 -6.864 RESID 116 (G): C 173.731 173.731 173.321 0.410 RESID 116 (G): CA 44.962 44.962 45.109 -0.147 RESID 116 (G): H 6.809 6.809 7.481 -0.672 RESID 117 (A): N 120.615 120.615 120.031 0.584 RESID 117 (A): C 178.516 178.516 176.789 1.727 RESID 117 (A): CA 52.264 52.264 51.293 0.971 RESID 117 (A): CB 19.398 19.398 20.239 -0.841 RESID 117 (A): H 7.333 7.333 7.512 -0.179 RESID 118 (V): N 120.310 120.310 116.209 4.101 RESID 118 (V): C 174.718 174.718 175.425 -0.707 RESID 118 (V): CA 58.428 58.428 62.855 -4.427 RESID 118 (V): CB 31.917 31.917 32.555 -0.638 RESID 118 (V): H 8.421 8.421 8.051 0.370 RESID 119 (L): N 122.335 122.335 124.838 -2.503 RESID 119 (L): C 176.670 176.670 176.890 -0.220 RESID 119 (L): CA 52.937 52.937 53.843 -0.906 RESID 119 (L): CB 44.403 44.403 43.177 1.226 RESID 119 (L): H 7.921 7.921 8.408 -0.487 RESID 120 (M): N 116.682 116.682 112.443 4.239 RESID 120 (M): HA 4.313 4.313 5.323 -1.010 RESID 120 (M): CB 14.262 14.262 36.831 -22.569 RESID 120 (M): H 8.260 8.260 8.654 -0.394 RESID 121 (H): N 119.848 119.848 119.825 0.023 RESID 121 (H): C 175.263 175.263 175.330 -0.067 RESID 121 (H): CA 56.430 56.430 55.758 0.672 RESID 121 (H): CB 32.123 32.123 32.505 -0.382 RESID 121 (H): H 8.821 8.821 8.574 0.247 RESID 122 (K): N 128.348 128.348 124.912 3.436 RESID 122 (K): C 177.400 177.400 176.544 0.856 RESID 122 (K): CA 57.092 57.092 57.328 -0.236 RESID 122 (K): CB 29.525 29.525 30.458 -0.933 RESID 122 (K): H 9.511 9.511 9.319 0.192 RESID 123 (G): N 104.334 104.334 103.846 0.488 RESID 123 (G): C 174.443 174.443 173.793 0.650 RESID 123 (G): CA 45.310 45.310 45.389 -0.079 RESID 123 (G): H 8.780 8.780 8.405 0.375 RESID 124 (K): N 121.861 121.861 123.266 -1.405 RESID 124 (K): C 175.658 175.658 176.088 -0.430 RESID 124 (K): CA 55.025 55.025 56.325 -1.300 RESID 124 (K): CB 33.198 33.198 32.927 0.271 RESID 124 (K): H 7.884 7.884 7.664 0.220 RESID 125 (R): N 123.381 123.381 128.946 -5.565 RESID 125 (R): C 177.103 177.103 175.678 1.425 RESID 125 (R): CA 56.187 56.187 55.694 0.493 RESID 125 (R): CB 31.811 31.811 30.064 1.747 RESID 125 (R): H 8.408 8.408 8.684 -0.276 RESID 126 (I): N 125.675 125.675 128.397 -2.722 RESID 126 (I): C 175.636 175.636 174.638 0.998 RESID 126 (I): CA 61.145 61.145 61.093 0.052 RESID 126 (I): CB 39.048 39.048 37.249 1.799 RESID 126 (I): H 9.392 9.392 8.105 1.287 RESID 127 (E): N 125.106 125.106 128.719 -3.613 RESID 127 (E): C 175.572 175.572 174.644 0.928 RESID 127 (E): CA 54.564 54.564 53.434 1.130 RESID 127 (E): CB 29.392 29.392 29.594 -0.202 RESID 127 (E): H 8.656 8.656 7.967 0.689 RESID 129 (S): C 174.227 174.227 174.058 0.169 RESID 129 (S): CA 59.132 59.132 59.062 0.070 RESID 129 (S): CB 65.312 65.312 64.598 0.714 RESID 130 (W): N 123.643 123.643 121.574 2.069 RESID 130 (W): C 173.323 173.323 173.379 -0.056 RESID 130 (W): CA 58.046 58.046 57.932 0.114 RESID 130 (W): CB 30.110 30.110 32.521 -2.411 RESID 130 (W): H 7.872 7.872 8.089 -0.217 RESID 131 (A): N 125.303 125.303 128.945 -3.642 RESID 131 (A): C 175.239 175.239 175.115 0.124 RESID 131 (A): CA 51.751 51.751 51.733 0.018 RESID 131 (A): CB 22.736 22.736 21.647 1.089 RESID 131 (A): H 7.125 7.125 7.896 -0.771 RESID 132 (D): N 117.019 117.019 123.918 -6.899 RESID 132 (D): C 176.939 176.939 175.847 1.092 RESID 132 (D): CA 53.270 53.270 53.345 -0.075 RESID 132 (D): CB 43.930 43.930 42.133 1.797 RESID 132 (D): H 7.478 7.478 8.690 -1.212 RESID 133 (V): N 125.305 125.305 124.544 0.761 RESID 133 (V): C 177.366 177.366 177.238 0.128 RESID 133 (V): CA 65.864 65.864 65.199 0.665 RESID 133 (V): CB 30.649 30.649 31.364 -0.715 RESID 133 (V): H 8.319 8.319 8.469 -0.150 RESID 134 (K): N 120.649 120.649 120.177 0.472 RESID 134 (K): C 178.941 178.941 178.238 0.703 RESID 134 (K): CA 59.541 59.541 59.496 0.045 RESID 134 (K): CB 31.672 31.672 32.386 -0.714 RESID 134 (K): H 7.707 7.707 8.028 -0.321 RESID 135 (K): N 115.496 115.496 113.907 1.589 RESID 135 (K): C 176.980 176.980 176.437 0.543 RESID 135 (K): CA 57.092 57.092 57.128 -0.036 RESID 135 (K): CB 33.285 33.285 32.880 0.405 RESID 135 (K): H 7.589 7.589 8.220 -0.631 RESID 136 (D): N 116.809 116.809 118.414 -1.605 RESID 136 (D): C 175.653 175.653 175.193 0.460 RESID 136 (D): CA 54.359 54.359 54.819 -0.460 RESID 136 (D): CB 37.604 37.604 39.932 -2.328 RESID 136 (D): H 7.989 7.989 7.934 0.055 RESID 137 (L): N 117.085 117.085 118.387 -1.302 RESID 137 (L): C 175.118 175.118 175.264 -0.146 RESID 137 (L): CA 54.467 54.467 54.234 0.233 RESID 137 (L): CB 46.512 46.512 46.637 -0.125 RESID 137 (L): H 7.761 7.761 8.470 -0.709 RESID 138 (I): N 117.920 117.920 117.672 0.248 RESID 138 (I): C 172.151 172.151 174.473 -2.322 RESID 138 (I): CA 60.392 60.392 60.437 -0.045 RESID 138 (I): CB 41.626 41.626 42.386 -0.760 RESID 138 (I): H 8.631 8.631 8.626 0.005 RESID 139 (S): N 120.911 120.911 119.268 1.643 RESID 139 (S): C 174.585 174.585 172.708 1.877 RESID 139 (S): CA 57.041 57.041 56.889 0.152 RESID 139 (S): CB 67.794 67.794 66.417 1.377 RESID 139 (S): H 10.014 10.014 8.830 1.184 RESID 140 (Y): N 120.343 120.343 123.977 -3.634 RESID 140 (Y): C 176.448 176.448 175.529 0.919 RESID 140 (Y): CA 57.366 57.366 57.005 0.361 RESID 140 (Y): CB 41.005 41.005 41.675 -0.670 RESID 140 (Y): H 9.434 9.434 8.612 0.822 RESID 141 (G): N 112.307 112.307 114.259 -1.952 RESID 141 (G): C 173.853 173.853 173.827 0.026 RESID 141 (G): CA 46.067 46.067 44.895 1.172 RESID 141 (G): H 8.438 8.438 8.491 -0.053 RESID 142 (G): N 107.578 107.578 108.409 -0.831 RESID 142 (G): C 173.376 173.376 173.276 0.100 RESID 142 (G): CA 44.472 44.472 44.919 -0.447 RESID 142 (G): H 7.476 7.476 7.647 -0.171 RESID 143 (G): N 105.755 105.755 107.860 -2.105 RESID 143 (G): C 173.011 173.011 173.844 -0.833 RESID 143 (G): CA 43.928 43.928 42.999 0.929 RESID 143 (G): H 8.367 8.367 7.801 0.566 RESID 144 (W): N 119.398 119.398 124.399 -5.001 RESID 144 (W): C 179.015 179.015 174.478 4.537 RESID 144 (W): CA 59.983 59.983 56.478 3.505 RESID 144 (W): CB 29.717 29.717 28.343 1.375 RESID 144 (W): H 8.013 8.013 7.899 0.114 RESID 145 (K): N 127.239 127.239 124.173 3.066 RESID 145 (K): C 177.583 177.583 174.482 3.101 RESID 145 (K): CA 54.198 54.198 55.066 -0.867 RESID 145 (K): CB 34.922 34.922 35.373 -0.451 RESID 145 (K): H 11.388 11.388 7.797 3.591 RESID 146 (L): N 117.331 117.331 118.772 -1.441 RESID 146 (L): C 177.962 177.962 175.580 2.382 RESID 146 (L): CA 55.294 55.294 55.174 0.120 RESID 146 (L): CB 38.844 38.844 43.435 -4.591 RESID 146 (L): H 5.842 5.842 8.469 -2.627 RESID 147 (E): N 120.679 120.679 117.792 2.887 RESID 147 (E): C 177.813 177.813 175.444 2.369 RESID 147 (E): CA 56.067 56.067 57.235 -1.168 RESID 147 (E): CB 32.477 32.477 27.269 5.208 RESID 147 (E): H 9.137 9.137 8.383 0.754 RESID 148 (G): N 108.928 108.928 109.160 -0.232 RESID 148 (G): C 173.596 173.596 171.741 1.855 RESID 148 (G): CA 46.572 46.572 45.474 1.098 RESID 148 (G): H 7.737 7.737 8.176 -0.439 RESID 149 (E): N 125.431 125.431 124.801 0.630 RESID 149 (E): C 176.088 176.088 175.411 0.677 RESID 149 (E): CA 54.544 54.544 53.752 0.792 RESID 149 (E): CB 32.087 32.087 31.518 0.569 RESID 149 (E): H 8.778 8.778 8.269 0.509 RESID 150 (W): N 129.539 129.539 129.590 -0.051 RESID 150 (W): C 175.394 175.394 175.695 -0.301 RESID 150 (W): CA 59.394 59.394 57.489 1.905 RESID 150 (W): CB 27.694 27.694 30.099 -2.405 RESID 150 (W): H 9.492 9.492 8.302 1.190 RESID 151 (K): N 130.080 130.080 128.468 1.612 RESID 151 (K): C 173.707 173.707 175.328 -1.621 RESID 151 (K): CA 53.896 53.896 55.303 -1.407 RESID 151 (K): CB 33.185 33.185 32.160 1.025 RESID 151 (K): H 7.342 7.342 7.762 -0.420 RESID 152 (E): N 121.134 121.134 125.223 -4.089 RESID 152 (E): C 177.820 177.820 176.110 1.710 RESID 152 (E): CA 57.624 57.624 56.238 1.386 RESID 152 (E): CB 28.808 28.808 28.094 0.714 RESID 152 (E): H 7.520 7.520 8.314 -0.794 RESID 153 (G): N 112.956 112.956 112.899 0.057 RESID 153 (G): C 174.929 174.929 174.332 0.597 RESID 153 (G): CA 45.126 45.126 45.028 0.098 RESID 153 (G): H 7.877 7.877 8.191 -0.314 RESID 154 (E): N 119.757 119.757 121.654 -1.897 RESID 154 (E): C 178.104 178.104 175.783 2.321 RESID 154 (E): CA 56.330 56.330 55.085 1.245 RESID 154 (E): CB 30.049 30.049 30.667 -0.618 RESID 154 (E): H 7.888 7.888 7.745 0.143 RESID 155 (E): C 176.332 176.332 176.697 -0.365 RESID 155 (E): CA 57.259 57.259 56.394 0.865 RESID 155 (E): CB 31.415 31.415 30.164 1.251 RESID 156 (V): N 109.669 109.669 123.815 -14.146 RESID 156 (V): C 175.639 175.639 173.850 1.789 RESID 156 (V): CA 58.758 58.758 60.615 -1.857 RESID 156 (V): CB 35.717 35.717 32.864 2.853 RESID 156 (V): H 8.815 8.815 8.359 0.456 RESID 157 (Q): N 116.392 116.392 126.810 -10.418 RESID 157 (Q): C 176.745 176.745 174.818 1.927 RESID 157 (Q): CA 53.863 53.863 52.978 0.885 RESID 157 (Q): CB 29.762 29.762 30.195 -0.433 RESID 157 (Q): H 9.084 9.084 8.223 0.861 RESID 158 (V): N 121.041 121.041 123.508 -2.467 RESID 158 (V): C 175.316 175.316 175.105 0.211 RESID 158 (V): CA 61.477 61.477 60.617 0.860 RESID 158 (V): CB 31.391 31.391 34.574 -3.183 RESID 158 (V): H 8.896 8.896 8.849 0.047 RESID 159 (L): N 131.624 131.624 128.639 2.985 RESID 159 (L): C 173.643 173.643 176.157 -2.514 RESID 159 (L): CA 53.179 53.179 54.321 -1.142 RESID 159 (L): CB 39.144 39.144 40.302 -1.158 RESID 159 (L): H 8.280 8.280 8.296 -0.016 RESID 160 (A): N 123.063 123.063 126.087 -3.024 RESID 160 (A): C 179.069 179.069 176.848 2.221 RESID 160 (A): CA 52.516 52.516 51.461 1.055 RESID 160 (A): CB 16.726 16.726 18.554 -1.828 RESID 160 (A): H 7.798 7.798 8.592 -0.794 RESID 161 (L): N 129.664 129.664 127.694 1.970 RESID 161 (L): C 175.504 175.504 176.518 -1.014 RESID 161 (L): CA 52.168 52.168 54.070 -1.902 RESID 161 (L): CB 38.848 38.848 40.858 -2.010 RESID 161 (L): H 7.838 7.838 7.943 -0.105 RESID 162 (E): N 120.301 120.301 124.947 -4.646 RESID 162 (E): C 176.904 176.904 174.972 1.932 RESID 162 (E): CA 54.846 54.846 54.703 0.144 RESID 162 (E): CB 29.629 29.629 29.614 0.015 RESID 162 (E): H 7.987 7.987 8.069 -0.082 RESID 163 (P): C 178.600 178.600 177.473 1.127 RESID 163 (P): CA 63.797 63.797 64.353 -0.556 RESID 163 (P): CB 31.636 31.636 31.315 0.321 RESID 164 (G): N 111.390 111.390 111.260 0.130 RESID 164 (G): C 174.128 174.128 173.840 0.288 RESID 164 (G): CA 45.905 45.905 45.377 0.528 RESID 164 (G): H 8.890 8.890 8.697 0.193 RESID 165 (K): N 118.153 118.153 118.721 -0.568 RESID 165 (K): C 177.003 177.003 175.460 1.543 RESID 165 (K): CA 53.747 53.747 54.070 -0.323 RESID 165 (K): CB 35.003 35.003 35.089 -0.086 RESID 165 (K): H 7.748 7.748 7.936 -0.188 RESID 166 (N): N 120.270 120.270 119.325 0.945 RESID 166 (N): C 174.540 174.540 174.252 0.288 RESID 166 (N): CA 52.401 52.401 52.701 -0.300 RESID 166 (N): CB 36.257 36.257 37.683 -1.426 RESID 166 (N): H 8.753 8.753 8.519 0.234 RESID 167 (P): C 175.435 175.435 176.277 -0.842 RESID 167 (P): CA 63.809 63.809 62.880 0.929 RESID 167 (P): CB 31.247 31.247 32.657 -1.410 RESID 168 (R): N 122.982 122.982 119.366 3.616 RESID 168 (R): C 172.844 172.844 175.176 -2.332 RESID 168 (R): CA 55.388 55.388 54.967 0.421 RESID 168 (R): CB 33.399 33.399 32.999 0.400 RESID 168 (R): H 7.881 7.881 8.179 -0.298 RESID 169 (A): N 126.914 126.914 131.323 -4.409 RESID 169 (A): C 177.504 177.504 176.004 1.500 RESID 169 (A): CA 50.426 50.426 52.142 -1.716 RESID 169 (A): CB 19.823 19.823 18.716 1.107 RESID 169 (A): H 8.492 8.492 8.649 -0.157 RESID 170 (V): N 122.053 122.053 125.725 -3.672 RESID 170 (V): C 174.560 174.560 175.447 -0.887 RESID 170 (V): CA 61.814 61.814 60.344 1.470 RESID 170 (V): CB 33.817 33.817 33.782 0.035 RESID 170 (V): H 8.449 8.449 8.912 -0.463 RESID 171 (Q): N 129.880 129.880 127.296 2.584 RESID 171 (Q): C 174.334 174.334 175.364 -1.030 RESID 171 (Q): CA 54.400 54.400 55.619 -1.219 RESID 171 (Q): CB 30.968 30.968 28.350 2.618 RESID 171 (Q): H 9.370 9.370 8.884 0.486 RESID 172 (T): N 117.396 117.396 116.467 0.929 RESID 172 (T): C 171.373 171.373 173.984 -2.611 RESID 172 (T): CA 60.663 60.663 60.086 0.577 RESID 172 (T): CB 70.489 70.489 70.052 0.437 RESID 172 (T): H 9.106 9.106 8.742 0.364 RESID 173 (K): N 127.433 127.433 125.999 1.434 RESID 173 (K): C 174.147 174.147 175.897 -1.750 RESID 173 (K): CA 53.075 53.075 54.606 -1.532 RESID 173 (K): CB 32.211 32.211 32.256 -0.045 RESID 173 (K): H 7.956 7.956 8.056 -0.100 RESID 174 (P): C 179.171 179.171 176.675 2.496 RESID 175 (G): N 107.331 107.331 104.090 3.241 RESID 175 (G): C 173.176 173.176 172.010 1.166 RESID 175 (G): CA 43.346 43.346 45.282 -1.936 RESID 175 (G): H 8.669 8.669 8.447 0.222 RESID 176 (L): N 117.403 117.403 118.457 -1.054 RESID 176 (L): C 176.252 176.252 175.314 0.938 RESID 176 (L): CA 54.271 54.271 53.102 1.169 RESID 176 (L): CB 46.561 46.561 46.766 -0.205 RESID 176 (L): H 8.561 8.561 7.961 0.600 RESID 177 (F): N 119.142 119.142 116.469 2.673 RESID 177 (F): C 176.576 176.576 173.854 2.722 RESID 177 (F): CA 53.325 53.325 54.890 -1.565 RESID 177 (F): CB 39.220 39.220 41.480 -2.260 RESID 177 (F): H 9.447 9.447 9.073 0.374 RESID 178 (K): N 122.467 122.467 123.695 -1.228 RESID 178 (K): C 177.014 177.014 176.225 0.789 RESID 178 (K): CA 55.933 55.933 55.058 0.875 RESID 178 (K): CB 31.850 31.850 33.117 -1.267 RESID 178 (K): H 9.252 9.252 8.731 0.521 RESID 179 (T): N 115.155 115.155 116.703 -1.548 RESID 179 (T): C 176.117 176.117 176.320 -0.203 RESID 179 (T): CA 59.964 59.964 59.293 0.671 RESID 179 (T): CB 72.252 72.252 71.017 1.235 RESID 179 (T): H 8.049 8.049 8.388 -0.339 RESID 180 (N): C 176.004 176.004 175.885 0.119 RESID 180 (N): CA 55.133 55.133 55.097 0.036 RESID 180 (N): CB 37.213 37.213 37.709 -0.496 RESID 181 (A): N 122.050 122.050 122.497 -0.447 RESID 181 (A): C 177.328 177.328 177.714 -0.386 RESID 181 (A): CA 51.689 51.689 52.488 -0.799 RESID 181 (A): CB 19.432 19.432 19.706 -0.274 RESID 181 (A): H 8.341 8.341 7.763 0.578 RESID 182 (G): N 107.872 107.872 103.989 3.883 RESID 182 (G): C 174.632 174.632 172.180 2.452 RESID 182 (G): CA 44.560 44.560 44.731 -0.171 RESID 182 (G): H 7.488 7.488 7.583 -0.095 RESID 183 (T): N 116.595 116.595 115.474 1.121 RESID 183 (T): C 175.185 175.185 174.346 0.839 RESID 183 (T): CA 61.589 61.589 61.914 -0.325 RESID 183 (T): CB 70.938 70.938 68.951 1.987 RESID 183 (T): H 8.703 8.703 8.218 0.485 RESID 184 (I): N 123.398 123.398 126.937 -3.539 RESID 184 (I): C 175.703 175.703 175.113 0.590 RESID 184 (I): CA 60.054 60.054 59.460 0.594 RESID 184 (I): CB 42.659 42.659 41.661 0.998 RESID 184 (I): H 9.096 9.096 8.113 0.983 RESID 185 (G): N 111.487 111.487 108.917 2.570 RESID 185 (G): C 172.577 172.577 172.960 -0.383 RESID 185 (G): CA 46.608 46.608 44.054 2.554 RESID 185 (G): H 9.110 9.110 8.489 0.621 RESID 186 (A): N 123.555 123.555 127.027 -3.472 RESID 186 (A): C 176.406 176.406 175.057 1.349 RESID 186 (A): CA 50.261 50.261 51.744 -1.483 RESID 186 (A): CB 19.975 19.975 22.104 -2.129 RESID 186 (A): H 7.027 7.027 8.906 -1.879 RESID 187 (V): N 116.461 116.461 120.146 -3.685 RESID 187 (V): C 175.719 175.719 174.000 1.719 RESID 187 (V): CA 59.099 59.099 60.248 -1.149 RESID 187 (V): CB 33.105 33.105 32.791 0.314 RESID 187 (V): H 9.219 9.219 8.008 1.211 RESID 188 (S): N 127.219 127.219 124.615 2.604 RESID 188 (S): C 174.177 174.177 172.976 1.201 RESID 188 (S): CA 54.874 54.874 57.035 -2.161 RESID 188 (S): CB 62.360 62.360 63.575 -1.215 RESID 188 (S): H 9.724 9.724 8.510 1.214 RESID 189 (L): N 118.748 118.748 125.120 -6.372 RESID 189 (L): C 175.673 175.673 173.888 1.785 RESID 189 (L): CA 53.331 53.331 54.252 -0.921 RESID 189 (L): CB 46.549 46.549 46.624 -0.075 RESID 189 (L): H 6.944 6.944 7.928 -0.984 RESID 190 (D): N 125.657 125.657 124.825 0.832 RESID 190 (D): C 174.620 174.620 175.033 -0.413 RESID 190 (D): CA 53.305 53.305 54.532 -1.227 RESID 190 (D): CB 41.768 41.768 40.490 1.278 RESID 190 (D): H 8.769 8.769 8.414 0.355 RESID 191 (F): N 122.948 122.948 124.482 -1.534 RESID 191 (F): C 175.199 175.199 173.546 1.653 RESID 191 (F): CA 55.789 55.789 57.178 -1.389 RESID 191 (F): CB 42.202 42.202 42.489 -0.287 RESID 191 (F): H 7.378 7.378 7.663 -0.285 RESID 192 (S): N 114.285 114.285 118.741 -4.456 RESID 192 (S): CA 58.019 58.019 56.395 1.624 RESID 192 (S): CB 63.378 63.378 62.303 1.075 RESID 192 (S): H 9.366 9.366 7.284 2.082 RESID 194 (G): C 176.915 176.915 174.463 2.452 RESID 194 (G): CA 45.261 45.261 43.941 1.320 RESID 195 (T): N 119.714 119.714 112.423 7.291 RESID 195 (T): C 175.659 175.659 175.115 0.544 RESID 195 (T): CA 64.790 64.790 62.115 2.675 RESID 195 (T): CB 69.236 69.236 69.521 -0.285 RESID 195 (T): H 12.200 12.200 8.054 4.146 RESID 196 (S): N 130.630 130.630 121.888 8.742 RESID 196 (S): C 172.867 172.867 175.242 -2.375 RESID 196 (S): CA 59.657 59.657 59.166 0.491 RESID 196 (S): CB 68.024 68.024 61.513 6.511 RESID 196 (S): H 13.087 13.087 8.948 4.139 RESID 197 (G): N 112.205 112.205 113.886 -1.681 RESID 197 (G): C 173.096 173.096 174.580 -1.484 RESID 197 (G): CA 44.597 44.597 45.007 -0.410 RESID 197 (G): H 10.195 10.195 8.872 1.323 RESID 198 (S): N 115.961 115.961 119.682 -3.721 RESID 198 (S): CA 59.973 59.973 58.795 1.178 RESID 198 (S): CB 61.772 61.772 63.492 -1.720 RESID 198 (S): H 8.504 8.504 8.155 0.349 RESID 199 (P): C 174.036 174.036 176.259 -2.223 RESID 199 (P): CA 63.142 63.142 63.055 0.087 RESID 199 (P): CB 32.279 32.279 32.394 -0.115 RESID 200 (I): N 119.711 119.711 124.845 -5.134 RESID 200 (I): C 176.606 176.606 175.397 1.209 RESID 200 (I): CA 60.377 60.377 60.775 -0.398 RESID 200 (I): CB 37.704 37.704 38.882 -1.178 RESID 200 (I): H 8.400 8.400 8.038 0.362 RESID 201 (I): N 125.963 125.963 127.604 -1.641 RESID 201 (I): C 176.163 176.163 174.212 1.951 RESID 201 (I): CA 60.409 60.409 59.484 0.925 RESID 201 (I): CB 42.245 42.245 40.621 1.624 RESID 201 (I): H 9.846 9.846 8.745 1.101 RESID 202 (D): N 122.065 122.065 123.259 -1.194 RESID 202 (D): C 178.997 178.997 176.865 2.132 RESID 202 (D): CA 52.213 52.213 53.198 -0.985 RESID 202 (D): CB 42.720 42.720 43.674 -0.954 RESID 202 (D): H 8.865 8.865 8.619 0.246 RESID 203 (K): N 115.843 115.843 123.600 -7.757 RESID 203 (K): C 178.991 178.991 177.660 1.331 RESID 203 (K): CA 57.952 57.952 58.333 -0.381 RESID 203 (K): CB 31.282 31.282 32.506 -1.224 RESID 203 (K): H 7.980 7.980 8.728 -0.748 RESID 204 (K): N 118.160 118.160 117.078 1.082 RESID 204 (K): C 177.772 177.772 177.225 0.547 RESID 204 (K): CA 55.695 55.695 56.432 -0.737 RESID 204 (K): CB 31.283 31.283 32.623 -1.340 RESID 204 (K): H 7.784 7.784 7.767 0.017 RESID 205 (G): N 109.443 109.443 107.593 1.850 RESID 205 (G): C 174.581 174.581 174.171 0.410 RESID 205 (G): CA 45.755 45.755 45.614 0.141 RESID 205 (G): H 8.726 8.726 8.164 0.562 RESID 206 (K): N 119.625 119.625 119.331 0.294 RESID 206 (K): C 176.298 176.298 175.316 0.982 RESID 206 (K): CA 54.207 54.207 54.688 -0.481 RESID 206 (K): CB 31.130 31.130 35.429 -4.299 RESID 206 (K): H 8.510 8.510 7.524 0.986 RESID 207 (V): N 123.120 123.120 116.757 6.363 RESID 207 (V): C 177.560 177.560 174.255 3.305 RESID 207 (V): CA 62.691 62.691 63.470 -0.779 RESID 207 (V): CB 30.300 30.300 32.028 -1.728 RESID 207 (V): H 9.106 9.106 8.732 0.374 RESID 208 (V): N 120.501 120.501 112.727 7.774 RESID 208 (V): C 175.408 175.408 175.842 -0.434 RESID 208 (V): CA 60.500 60.500 62.579 -2.079 RESID 208 (V): CB 30.010 30.010 33.170 -3.160 RESID 208 (V): H 9.038 9.038 8.493 0.545 RESID 209 (G): N 104.406 104.406 109.677 -5.271 RESID 209 (G): C 170.504 170.504 173.064 -2.560 RESID 209 (G): CA 45.074 45.074 45.029 0.045 RESID 209 (G): H 7.552 7.552 8.458 -0.906 RESID 210 (L): N 116.749 116.749 120.363 -3.614 RESID 210 (L): C 176.866 176.866 174.436 2.430 RESID 210 (L): CA 53.477 53.477 54.273 -0.796 RESID 210 (L): CB 44.237 44.237 46.208 -1.971 RESID 210 (L): H 9.315 9.315 8.275 1.040 RESID 211 (Y): N 121.034 121.034 127.269 -6.235 RESID 211 (Y): C 175.398 175.398 173.974 1.424 RESID 211 (Y): CA 58.441 58.441 56.126 2.316 RESID 211 (Y): CB 41.028 41.028 40.022 1.006 RESID 211 (Y): H 8.805 8.805 8.938 -0.133 RESID 212 (G): N 112.831 112.831 116.808 -3.977 RESID 212 (G): C 172.822 172.822 172.496 0.326 RESID 212 (G): CA 46.525 46.525 45.349 1.176 RESID 212 (G): H 8.115 8.115 7.965 0.150 RESID 213 (N): N 122.619 122.619 119.921 2.698 RESID 213 (N): C 174.870 174.870 174.499 0.371 RESID 213 (N): CA 52.940 52.940 52.587 0.353 RESID 213 (N): CB 40.948 40.948 39.866 1.082 RESID 213 (N): H 9.511 9.511 8.104 1.407 RESID 214 (G): N 112.816 112.816 109.557 3.259 RESID 214 (G): C 172.019 172.019 172.409 -0.390 RESID 214 (G): CA 46.870 46.870 45.213 1.657 RESID 214 (G): H 7.869 7.869 7.906 -0.037 RESID 215 (V): N 111.633 111.633 114.951 -3.318 RESID 215 (V): C 172.625 172.625 173.978 -1.353 RESID 215 (V): CA 58.982 58.982 60.197 -1.216 RESID 215 (V): CB 35.635 35.635 34.865 0.770 RESID 215 (V): H 8.410 8.410 8.476 -0.066 RESID 216 (V): N 118.114 118.114 116.755 1.359 RESID 216 (V): C 178.148 178.148 175.581 2.567 RESID 216 (V): CA 60.523 60.523 62.186 -1.663 RESID 216 (V): CB 32.628 32.628 31.292 1.336 RESID 216 (V): H 7.798 7.798 8.018 -0.220 RESID 217 (T): N 117.850 117.850 120.969 -3.119 RESID 217 (T): C 177.924 177.924 174.365 3.559 RESID 217 (T): CA 61.389 61.389 61.503 -0.114 RESID 217 (T): CB 70.852 70.852 71.938 -1.086 RESID 217 (T): H 8.992 8.992 8.248 0.744 RESID 219 (S): N 111.213 111.213 114.739 -3.526 RESID 219 (S): C 175.554 175.554 173.898 1.656 RESID 219 (S): CA 58.476 58.476 58.710 -0.234 RESID 219 (S): CB 63.385 63.385 63.918 -0.533 RESID 219 (S): H 7.938 7.938 8.184 -0.246 RESID 220 (G): N 110.719 110.719 108.873 1.846 RESID 220 (G): C 174.196 174.196 173.327 0.869 RESID 220 (G): CA 44.906 44.906 45.911 -1.005 RESID 220 (G): H 8.123 8.123 7.968 0.155 RESID 221 (A): N 123.931 123.931 126.918 -2.987 RESID 221 (A): C 176.548 176.548 176.842 -0.294 RESID 221 (A): CA 51.770 51.770 51.588 0.182 RESID 221 (A): CB 18.488 18.488 18.358 0.130 RESID 221 (A): H 7.268 7.268 7.948 -0.680 RESID 222 (Y): N 122.796 122.796 124.164 -1.368 RESID 222 (Y): C 175.036 175.036 174.246 0.790 RESID 222 (Y): CA 58.043 58.043 56.184 1.859 RESID 222 (Y): CB 39.754 39.754 38.298 1.456 RESID 222 (Y): H 8.162 8.162 8.221 -0.059 RESID 223 (V): N 125.985 125.985 128.295 -2.310 RESID 223 (V): C 175.171 175.171 174.976 0.195 RESID 223 (V): CA 60.198 60.198 61.286 -1.089 RESID 223 (V): CB 33.258 33.258 33.275 -0.017 RESID 223 (V): H 7.957 7.957 8.710 -0.753 RESID 224 (S): N 117.035 117.035 123.009 -5.974 RESID 224 (S): C 176.078 176.078 172.886 3.192 RESID 224 (S): CA 55.947 55.947 56.714 -0.767 RESID 224 (S): CB 66.563 66.563 67.085 -0.522 RESID 224 (S): H 8.507 8.507 8.330 0.177 RESID 225 (A): N 129.675 129.675 125.975 3.700 RESID 225 (A): C 180.182 180.182 176.926 3.256 RESID 225 (A): CA 53.348 53.348 51.204 2.144 RESID 225 (A): CB 18.736 18.736 20.016 -1.280 RESID 225 (A): H 9.539 9.539 8.185 1.354 RESID 226 (I): N 122.435 122.435 121.522 0.913 RESID 226 (I): C 174.938 174.938 175.807 -0.869 RESID 226 (I): CA 62.123 62.123 61.701 0.422 RESID 226 (I): CB 35.317 35.317 37.457 -2.140 RESID 226 (I): H 7.868 7.868 8.504 -0.636 RESID 227 (A): N 130.323 130.323 132.850 -2.527 RESID 227 (A): C 175.445 175.445 175.638 -0.193 RESID 227 (A): CA 53.407 53.407 51.352 2.055 RESID 227 (A): CB 20.555 20.555 21.333 -0.778 RESID 227 (A): H 7.464 7.464 8.763 -1.299 RESID 228 (Q): N 124.539 124.539 118.332 6.207 RESID 228 (Q): C 174.675 174.675 174.236 0.439 RESID 228 (Q): CA 53.260 53.260 53.555 -0.295 RESID 228 (Q): CB 33.316 33.316 32.086 1.230 RESID 228 (Q): H 8.308 8.308 8.062 0.246 RESID 229 (T): N 118.345 118.345 113.016 5.329 RESID 229 (T): C 172.612 172.612 174.133 -1.521 RESID 229 (T): CA 59.803 59.803 62.474 -2.671 RESID 229 (T): CB 70.192 70.192 68.592 1.600 RESID 229 (T): H 8.040 8.040 7.921 0.119 RESID 230 (E): N 121.363 121.363 125.483 -4.120 RESID 230 (E): C 176.736 176.736 176.523 0.213 RESID 230 (E): CA 57.048 57.048 55.775 1.273 RESID 230 (E): CB 29.811 29.811 30.405 -0.594 RESID 230 (E): H 7.787 7.787 8.038 -0.251 RESID 231 (K): N 122.827 122.827 119.234 3.593 RESID 231 (K): C 177.532 177.532 175.716 1.816 RESID 231 (K): CA 56.806 56.806 55.362 1.444 RESID 231 (K): CB 32.285 32.285 33.353 -1.068 RESID 231 (K): H 8.340 8.340 7.621 0.719 RESID 232 (S): N 120.023 120.023 111.110 8.913 RESID 232 (S): C 175.224 175.224 174.399 0.825 RESID 232 (S): CA 58.221 58.221 56.936 1.285 RESID 232 (S): CB 63.872 63.872 65.858 -1.986 RESID 232 (S): H 8.784 8.784 7.764 1.020 RESID 233 (I): N 123.262 123.262 120.661 2.601 RESID 233 (I): C 176.907 176.907 176.609 0.298 RESID 233 (I): CA 61.030 61.030 66.033 -5.003 RESID 233 (I): CB 38.409 38.409 38.475 -0.066 RESID 233 (I): H 8.299 8.299 8.327 -0.028 RESID 234 (E): N 124.479 124.479 116.885 7.594 RESID 234 (E): C 176.583 176.583 175.308 1.275 RESID 234 (E): CA 56.342 56.342 57.437 -1.095 RESID 234 (E): CB 30.060 30.060 30.178 -0.118 RESID 234 (E): H 8.386 8.386 7.562 0.824 RESID 235 (D): N 121.753 121.753 118.908 2.845 RESID 235 (D): C 176.217 176.217 176.300 -0.083 RESID 235 (D): CA 54.345 54.345 54.429 -0.084 RESID 235 (D): CB 41.157 41.157 41.541 -0.384 RESID 235 (D): H 8.365 8.365 8.353 0.012 RESID 236 (N): N 119.728 119.728 119.552 0.176 RESID 236 (N): C 173.890 173.890 173.973 -0.083 RESID 236 (N): CA 51.358 51.358 52.190 -0.832 RESID 236 (N): CB 38.745 38.745 38.437 0.308 RESID 236 (N): H 8.412 8.412 8.067 0.345 RESID 237 (P): C 177.574 177.574 178.054 -0.480 RESID 237 (P): CA 63.402 63.402 62.932 0.470 RESID 237 (P): CB 31.773 31.773 32.164 -0.391 RESID 238 (E): N 120.296 120.296 117.641 2.655 RESID 238 (E): C 177.073 177.073 177.415 -0.342 RESID 238 (E): CA 56.671 56.671 59.490 -2.819 RESID 238 (E): CB 29.638 29.638 29.498 0.140 RESID 238 (E): H 8.400 8.400 8.731 -0.331 RESID 239 (I): N 121.545 121.545 113.181 8.364 RESID 239 (I): C 175.973 175.973 174.108 1.865 RESID 239 (I): CA 61.147 61.147 61.772 -0.625 RESID 239 (I): CB 38.523 38.523 40.477 -1.954 RESID 239 (I): H 8.029 8.029 7.641 0.388 N HA C CA CB H RESID 3 (A): 4.302 ----- 1.944 -0.726 1.211 0.011 RESID 4 (A): 7.254 ----- 3.445 0.033 -0.831 0.270 RESID 5 (D): 1.961 ----- 2.286 0.442 -1.246 0.315 RESID 6 (L): -2.774 ----- 1.228 0.203 -0.277 0.315 RESID 7 (E): -2.376 ----- 1.029 -0.133 1.585 0.564 RESID 8 (L): -8.848 ----- 2.398 -0.327 2.663 0.258 RESID 9 (E): -4.105 ----- 0.182 0.998 1.914 -0.008 RESID 10 (R): 3.487 ----- 0.638 2.332 -1.562 0.651 RESID 11 (A): -1.552 ----- 0.918 -1.037 3.186 0.455 RESID 12 (A): -2.905 ----- 1.312 0.508 1.759 0.017 RESID 13 (D): 0.093 ----- 1.382 0.798 -2.031 0.186 RESID 14 (V): -0.665 ----- -0.207 0.746 -0.639 0.473 RESID 15 (K): -3.318 ----- -1.695 -1.036 -0.863 -0.834 RESID 16 (W): -7.308 ----- 1.315 -0.944 0.492 -0.249 RESID 17 (E): 4.621 ----- 2.015 -1.586 -0.398 1.556 RESID 18 (D): 5.735 ----- 0.488 1.827 -0.264 1.147 RESID 19 (Q): 1.492 ----- 1.208 -0.150 -2.922 1.050 RESID 20 (A): 0.725 ----- 1.172 -0.937 2.888 -0.335 RESID 21 (E): -0.135 ----- -1.012 1.315 -0.702 -0.105 RESID 22 (I): -3.794 ----- 1.813 -1.808 2.236 -0.347 RESID 23 (S): -1.298 ----- 5.802 0.366 0.563 0.101 RESID 24 (G): 0.142 ----- 0.452 0.331 ----- 0.256 RESID 25 (S): -2.561 ----- -0.087 -1.014 1.566 -0.881 RESID 26 (S): -9.689 ----- -0.078 -1.690 -1.647 -0.058 RESID 27 (P): ----- ----- -0.556 -0.232 0.043 ----- RESID 28 (I): -4.105 ----- 0.925 0.574 1.545 -0.094 RESID 29 (L): -2.304 ----- -0.082 -0.664 2.551 0.806 RESID 30 (S): 1.212 ----- ----- 0.825 -0.772 0.447 RESID 31 (I): -3.253 ----- 2.217 -2.160 0.685 -0.448 RESID 32 (T): -6.222 ----- -0.228 0.005 1.543 0.143 RESID 33 (I): -2.813 ----- 1.866 -1.002 0.700 0.059 RESID 34 (S): 0.315 ----- 3.338 0.739 -1.047 0.218 RESID 35 (E): -5.140 ----- 0.142 1.091 -0.638 -0.250 RESID 36 (D): -2.514 ----- 0.801 -3.678 0.390 -0.927 RESID 37 (G): -0.098 ----- 0.448 1.432 ----- 0.066 RESID 38 (S): 0.592 ----- 1.255 0.818 -2.033 -0.030 RESID 39 (M): 6.869 ----- 0.956 0.401 -2.883 0.798 RESID 40 (S): 1.388 ----- 0.845 -0.007 -1.699 -0.365 RESID 41 (I): 1.150 ----- 0.592 3.136 2.760 0.712 RESID 42 (K): 3.966 ----- 0.522 -2.132 1.494 -0.269 RESID 46 (E): ----- ----- ----- ----- ----- -0.155 RESID 47 (E): -1.471 ----- 1.304 0.865 -1.355 -0.036 RESID 48 (Q): -0.652 ----- 1.137 -0.555 0.147 -0.080 RESID 49 (T): -1.182 ----- 0.900 -1.989 0.466 -0.271 RESID 50 (L): 4.407 ----- 4.000 -0.299 -0.684 0.857 RESID 51 (G): 0.655 ----- 2.055 0.698 ----- 0.410 RESID 54 (G): ----- ----- 1.000 0.208 ----- ----- RESID 55 (S): -1.131 ----- 0.714 1.511 -0.527 0.117 RESID 56 (G): 3.553 ----- 0.247 0.723 ----- -0.197 RESID 59 (G): ----- ----- -1.416 -1.042 ----- ----- RESID 60 (E): 1.400 ----- -0.366 -0.454 0.346 0.129 RESID 61 (F): 0.487 ----- 1.238 -2.459 0.722 0.096 RESID 62 (A): 8.123 ----- 3.322 0.001 -1.693 -0.067 RESID 63 (G): 1.263 ----- 0.165 -0.369 ----- -0.444 RESID 64 (V): -1.622 ----- 0.955 0.667 0.284 -0.151 RESID 65 (L): 9.746 ----- 0.357 -0.778 0.954 0.322 RESID 66 (W): -5.096 ----- 1.420 -0.327 1.096 -0.865 RESID 67 (D): 2.286 ----- 1.736 -0.630 0.025 0.636 RESID 68 (V): 3.191 ----- 0.204 0.420 0.184 -0.072 RESID 69 (P): ----- ----- 0.326 -0.865 -0.511 ----- RESID 70 (S): 3.090 ----- 0.625 1.165 -0.439 0.535 RESID 73 (P): ----- ----- 1.535 0.578 1.110 ----- RESID 74 (V): 3.881 ----- 0.593 -0.919 1.815 0.282 RESID 75 (G): 2.716 ----- -0.577 -0.577 ----- 0.001 RESID 76 (K): 5.362 ----- 2.203 -1.183 0.827 -0.051 RESID 77 (A): 5.824 ----- 2.097 1.030 -0.500 0.749 RESID 81 (D): -1.684 ----- 1.755 1.567 -0.912 -0.104 RESID 82 (G): 1.165 ----- -0.207 -0.087 ----- 0.407 RESID 83 (A): -1.207 ----- 1.370 -0.732 0.409 1.597 RESID 84 (Y): -1.964 ----- -0.263 -0.347 0.910 0.537 RESID 85 (R): -4.252 ----- 0.488 0.202 0.357 0.207 RESID 86 (I): -5.208 ----- 0.888 0.247 0.621 0.358 RESID 87 (K): -1.399 ----- -0.475 0.009 1.211 0.987 RESID 88 (Q): -3.126 ----- 1.758 -0.911 3.679 0.583 RESID 89 (K): 1.294 ----- 0.433 2.727 -1.656 0.946 RESID 90 (G): 3.101 ----- -0.834 0.262 ----- -0.265 RESID 91 (I): -0.350 ----- 0.627 -3.006 0.506 -0.136 RESID 92 (L): 7.050 ----- 1.782 0.563 -0.376 0.862 RESID 93 (G): -0.218 ----- 2.746 -1.115 ----- 0.087 RESID 94 (Y): -0.440 ----- 2.406 2.155 -0.570 0.429 RESID 95 (S): -2.195 ----- 1.364 -0.012 -0.102 -0.477 RESID 96 (Q): 0.717 ----- ----- -0.660 -1.364 0.506 RESID 97 (I): 0.372 ----- 0.267 0.526 -0.938 0.115 RESID 98 (G): -0.248 ----- -0.645 0.928 ----- -0.208 RESID 99 (A): 3.473 ----- 1.177 0.016 1.478 0.863 RESID 100 (G): -1.214 ----- 2.232 1.442 ----- 0.444 RESID 101 (V): -5.123 ----- 1.611 -1.356 3.281 0.166 RESID 102 (Y): 3.537 ----- 1.642 1.366 -0.036 1.109 RESID 103 (K): 1.998 ----- -1.232 2.201 -0.455 0.121 RESID 104 (E): 3.056 ----- 1.011 -2.319 -1.322 0.327 RESID 105 (G): -1.779 ----- 1.427 0.334 ----- 0.366 RESID 106 (T): -0.053 ----- 0.983 -1.030 -0.264 -0.671 RESID 107 (F): -1.253 ----- -0.342 2.171 -0.714 0.236 RESID 108 (H): 0.760 ----- 0.801 2.419 0.490 -0.172 RESID 109 (T): 0.568 ----- 1.409 1.155 -2.357 0.849 RESID 110 (M): -2.371 ----- 2.864 0.726 -1.807 0.122 RESID 111 (W): -0.625 ----- 1.834 0.982 -4.401 -0.855 RESID 112 (H): -4.838 ----- -0.456 2.146 -0.407 0.999 RESID 113 (V): 4.032 ----- 0.338 0.442 -0.458 -0.344 RESID 114 (T): -10.907 ----- ----- -1.879 -0.633 -0.945 RESID 115 (R): 0.118 ----- 0.538 1.622 0.455 0.974 RESID 116 (G): -6.864 ----- 0.410 -0.147 ----- -0.672 RESID 117 (A): 0.584 ----- 1.727 0.971 -0.841 -0.179 RESID 118 (V): 4.101 ----- -0.707 -4.427 -0.638 0.370 RESID 119 (L): -2.503 ----- -0.220 -0.906 1.226 -0.487 RESID 120 (M): 4.239 -1.010 ----- ----- -22.569 -0.394 RESID 121 (H): 0.023 ----- -0.067 0.672 -0.382 0.247 RESID 122 (K): 3.436 ----- 0.856 -0.236 -0.933 0.192 RESID 123 (G): 0.488 ----- 0.650 -0.079 ----- 0.375 RESID 124 (K): -1.405 ----- -0.430 -1.300 0.271 0.220 RESID 125 (R): -5.565 ----- 1.425 0.493 1.747 -0.276 RESID 126 (I): -2.722 ----- 0.998 0.052 1.799 1.287 RESID 127 (E): -3.613 ----- 0.928 1.130 -0.202 0.689 RESID 129 (S): ----- ----- 0.169 0.070 0.714 ----- RESID 130 (W): 2.069 ----- -0.056 0.114 -2.411 -0.217 RESID 131 (A): -3.642 ----- 0.124 0.018 1.089 -0.771 RESID 132 (D): -6.899 ----- 1.092 -0.075 1.797 -1.212 RESID 133 (V): 0.761 ----- 0.128 0.665 -0.715 -0.150 RESID 134 (K): 0.472 ----- 0.703 0.045 -0.714 -0.321 RESID 135 (K): 1.589 ----- 0.543 -0.036 0.405 -0.631 RESID 136 (D): -1.605 ----- 0.460 -0.460 -2.328 0.055 RESID 137 (L): -1.302 ----- -0.146 0.233 -0.125 -0.709 RESID 138 (I): 0.248 ----- -2.322 -0.045 -0.760 0.005 RESID 139 (S): 1.643 ----- 1.877 0.152 1.377 1.184 RESID 140 (Y): -3.634 ----- 0.919 0.361 -0.670 0.822 RESID 141 (G): -1.952 ----- 0.026 1.172 ----- -0.053 RESID 142 (G): -0.831 ----- 0.100 -0.447 ----- -0.171 RESID 143 (G): -2.105 ----- -0.833 0.929 ----- 0.566 RESID 144 (W): -5.001 ----- 4.537 3.505 1.375 0.114 RESID 145 (K): 3.066 ----- 3.101 -0.867 -0.451 3.591 RESID 146 (L): -1.441 ----- 2.382 0.120 -4.591 -2.627 RESID 147 (E): 2.887 ----- 2.369 -1.168 5.208 0.754 RESID 148 (G): -0.232 ----- 1.855 1.098 ----- -0.439 RESID 149 (E): 0.630 ----- 0.677 0.792 0.569 0.509 RESID 150 (W): -0.051 ----- -0.301 1.905 -2.405 1.190 RESID 151 (K): 1.612 ----- -1.621 -1.407 1.025 -0.420 RESID 152 (E): -4.089 ----- 1.710 1.386 0.714 -0.794 RESID 153 (G): 0.057 ----- 0.597 0.098 ----- -0.314 RESID 154 (E): -1.897 ----- 2.321 1.245 -0.618 0.143 RESID 155 (E): ----- ----- -0.365 0.865 1.251 ----- RESID 156 (V): -14.146 ----- 1.789 -1.857 2.853 0.456 RESID 157 (Q): -10.418 ----- 1.927 0.885 -0.433 0.861 RESID 158 (V): -2.467 ----- 0.211 0.860 -3.183 0.047 RESID 159 (L): 2.985 ----- -2.514 -1.142 -1.158 -0.016 RESID 160 (A): -3.024 ----- 2.221 1.055 -1.828 -0.794 RESID 161 (L): 1.970 ----- -1.014 -1.902 -2.010 -0.105 RESID 162 (E): -4.646 ----- 1.932 0.144 0.015 -0.082 RESID 163 (P): ----- ----- 1.127 -0.556 0.321 ----- RESID 164 (G): 0.130 ----- 0.288 0.528 ----- 0.193 RESID 165 (K): -0.568 ----- 1.543 -0.323 -0.086 -0.188 RESID 166 (N): 0.945 ----- 0.288 -0.300 -1.426 0.234 RESID 167 (P): ----- ----- -0.842 0.929 -1.410 ----- RESID 168 (R): 3.616 ----- -2.332 0.421 0.400 -0.298 RESID 169 (A): -4.409 ----- 1.500 -1.716 1.107 -0.157 RESID 170 (V): -3.672 ----- -0.887 1.470 0.035 -0.463 RESID 171 (Q): 2.584 ----- -1.030 -1.219 2.618 0.486 RESID 172 (T): 0.929 ----- -2.611 0.577 0.437 0.364 RESID 173 (K): 1.434 ----- -1.750 -1.532 -0.045 -0.100 RESID 174 (P): ----- ----- 2.496 ----- ----- ----- RESID 175 (G): 3.241 ----- 1.166 -1.936 ----- 0.222 RESID 176 (L): -1.054 ----- 0.938 1.169 -0.205 0.600 RESID 177 (F): 2.673 ----- 2.722 -1.565 -2.260 0.374 RESID 178 (K): -1.228 ----- 0.789 0.875 -1.267 0.521 RESID 179 (T): -1.548 ----- -0.203 0.671 1.235 -0.339 RESID 180 (N): ----- ----- 0.119 0.036 -0.496 ----- RESID 181 (A): -0.447 ----- -0.386 -0.799 -0.274 0.578 RESID 182 (G): 3.883 ----- 2.452 -0.171 ----- -0.095 RESID 183 (T): 1.121 ----- 0.839 -0.325 1.987 0.485 RESID 184 (I): -3.539 ----- 0.590 0.594 0.998 0.983 RESID 185 (G): 2.570 ----- -0.383 2.554 ----- 0.621 RESID 186 (A): -3.472 ----- 1.349 -1.483 -2.129 -1.879 RESID 187 (V): -3.685 ----- 1.719 -1.149 0.314 1.211 RESID 188 (S): 2.604 ----- 1.201 -2.161 -1.215 1.214 RESID 189 (L): -6.372 ----- 1.785 -0.921 -0.075 -0.984 RESID 190 (D): 0.832 ----- -0.413 -1.227 1.278 0.355 RESID 191 (F): -1.534 ----- 1.653 -1.389 -0.287 -0.285 RESID 192 (S): -4.456 ----- ----- 1.624 1.075 2.082 RESID 194 (G): ----- ----- 2.452 1.320 ----- ----- RESID 195 (T): 7.291 ----- 0.544 2.675 -0.285 4.146 RESID 196 (S): 8.742 ----- -2.375 0.491 6.511 4.139 RESID 197 (G): -1.681 ----- -1.484 -0.410 ----- 1.323 RESID 198 (S): -3.721 ----- ----- 1.178 -1.720 0.349 RESID 199 (P): ----- ----- -2.223 0.087 -0.115 ----- RESID 200 (I): -5.134 ----- 1.209 -0.398 -1.178 0.362 RESID 201 (I): -1.641 ----- 1.951 0.925 1.624 1.101 RESID 202 (D): -1.194 ----- 2.132 -0.985 -0.954 0.246 RESID 203 (K): -7.757 ----- 1.331 -0.381 -1.224 -0.748 RESID 204 (K): 1.082 ----- 0.547 -0.737 -1.340 0.017 RESID 205 (G): 1.850 ----- 0.410 0.141 ----- 0.562 RESID 206 (K): 0.294 ----- 0.982 -0.481 -4.299 0.986 RESID 207 (V): 6.363 ----- 3.305 -0.779 -1.728 0.374 RESID 208 (V): 7.774 ----- -0.434 -2.079 -3.160 0.545 RESID 209 (G): -5.271 ----- -2.560 0.045 ----- -0.906 RESID 210 (L): -3.614 ----- 2.430 -0.796 -1.971 1.040 RESID 211 (Y): -6.235 ----- 1.424 2.316 1.006 -0.133 RESID 212 (G): -3.977 ----- 0.326 1.176 ----- 0.150 RESID 213 (N): 2.698 ----- 0.371 0.353 1.082 1.407 RESID 214 (G): 3.259 ----- -0.390 1.657 ----- -0.037 RESID 215 (V): -3.318 ----- -1.353 -1.216 0.770 -0.066 RESID 216 (V): 1.359 ----- 2.567 -1.663 1.336 -0.220 RESID 217 (T): -3.119 ----- 3.559 -0.114 -1.086 0.744 RESID 219 (S): -3.526 ----- 1.656 -0.234 -0.533 -0.246 RESID 220 (G): 1.846 ----- 0.869 -1.005 ----- 0.155 RESID 221 (A): -2.987 ----- -0.294 0.182 0.130 -0.680 RESID 222 (Y): -1.368 ----- 0.790 1.859 1.456 -0.059 RESID 223 (V): -2.310 ----- 0.195 -1.089 -0.017 -0.753 RESID 224 (S): -5.974 ----- 3.192 -0.767 -0.522 0.177 RESID 225 (A): 3.700 ----- 3.256 2.144 -1.280 1.354 RESID 226 (I): 0.913 ----- -0.869 0.422 -2.140 -0.636 RESID 227 (A): -2.527 ----- -0.193 2.055 -0.778 -1.299 RESID 228 (Q): 6.207 ----- 0.439 -0.295 1.230 0.246 RESID 229 (T): 5.329 ----- -1.521 -2.671 1.600 0.119 RESID 230 (E): -4.120 ----- 0.213 1.273 -0.594 -0.251 RESID 231 (K): 3.593 ----- 1.816 1.444 -1.068 0.719 RESID 232 (S): 8.913 ----- 0.825 1.285 -1.986 1.020 RESID 233 (I): 2.601 ----- 0.298 -5.003 -0.066 -0.028 RESID 234 (E): 7.594 ----- 1.275 -1.095 -0.118 0.824 RESID 235 (D): 2.845 ----- -0.083 -0.084 -0.384 0.012 RESID 236 (N): 0.176 ----- -0.083 -0.832 0.308 0.345 RESID 237 (P): ----- ----- -0.480 0.470 -0.391 ----- RESID 238 (E): 2.655 ----- -0.342 -2.819 0.140 -0.331 RESID 239 (I): 8.364 ----- 1.865 -0.625 -1.954 0.388 DATA CS_STAT_INFO N RMS: 3.881 ppm Count: 207 Average Difference: 0.239 +/- 3.883 ppm DATA CS_STAT_INFO HA RMS: 1.010 ppm Count: 1 Average Difference: 1.010 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.535 ppm Count: 216 Average Difference: -0.775 +/- 1.329 ppm DATA CS_STAT_INFO CA RMS: 1.293 ppm Count: 220 Average Difference: 0.006 +/- 1.296 ppm DATA CS_STAT_INFO CB RMS: 2.264 ppm Count: 189 Average Difference: 0.174 +/- 2.264 ppm DATA CS_STAT_INFO HN RMS: 0.794 ppm Count: 208 Average Difference: -0.199 +/- 0.771 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): C 174.818 174.818 172.498 2.320 RESID 2 (S): CA 58.418 58.418 58.717 -0.298 RESID 2 (S): CB 64.052 64.052 64.029 0.022 RESID 3 (A): N 125.940 125.940 125.592 0.348 RESID 3 (A): C 177.844 177.844 175.147 2.697 RESID 3 (A): CA 52.489 52.489 52.150 0.339 RESID 3 (A): CB 19.149 19.149 21.357 -2.208 RESID 3 (A): H 8.433 8.433 8.278 0.155 RESID 4 (A): N 123.556 123.556 120.720 2.836 RESID 4 (A): C 177.920 177.920 175.704 2.216 RESID 4 (A): CA 52.100 52.100 52.017 0.083 RESID 4 (A): CB 19.383 19.383 20.329 -0.946 RESID 4 (A): H 8.263 8.263 8.397 -0.134 RESID 5 (D): N 120.523 120.523 119.748 0.775 RESID 5 (D): C 176.127 176.127 174.238 1.889 RESID 5 (D): CA 54.679 54.679 53.758 0.921 RESID 5 (D): CB 41.618 41.618 41.145 0.473 RESID 5 (D): H 8.261 8.261 8.285 -0.024 RESID 6 (L): N 121.097 121.097 123.111 -2.014 RESID 6 (L): C 176.291 176.291 175.942 0.349 RESID 6 (L): CA 54.140 54.140 54.223 -0.083 RESID 6 (L): CB 43.298 43.298 43.903 -0.605 RESID 6 (L): H 8.283 8.283 8.303 -0.020 RESID 7 (E): N 121.518 121.518 123.156 -1.638 RESID 7 (E): C 176.537 176.537 175.774 0.763 RESID 7 (E): CA 54.411 54.411 55.075 -0.664 RESID 7 (E): CB 33.355 33.355 31.662 1.693 RESID 7 (E): H 9.137 9.137 8.487 0.650 RESID 8 (L): N 117.214 117.214 124.334 -7.120 RESID 8 (L): C 178.166 178.166 176.364 1.802 RESID 8 (L): CA 53.556 53.556 54.328 -0.772 RESID 8 (L): CB 44.193 44.193 41.583 2.610 RESID 8 (L): H 8.295 8.295 8.290 0.005 RESID 9 (E): N 120.924 120.924 125.492 -4.568 RESID 9 (E): C 175.277 175.277 175.768 -0.491 RESID 9 (E): CA 55.153 55.153 54.391 0.762 RESID 9 (E): CB 34.328 34.328 32.749 1.579 RESID 9 (E): H 8.667 8.667 8.740 -0.073 RESID 10 (R): N 132.313 132.313 125.916 6.397 RESID 10 (R): C 175.970 175.970 174.894 1.076 RESID 10 (R): CA 59.205 59.205 56.850 2.355 RESID 10 (R): CB 28.592 28.592 30.285 -1.692 RESID 10 (R): H 9.451 9.451 9.182 0.269 RESID 11 (A): N 126.988 126.988 125.676 1.312 RESID 11 (A): C 177.051 177.051 175.889 1.162 RESID 11 (A): CA 52.299 52.299 52.198 0.101 RESID 11 (A): CB 23.608 23.608 21.558 2.050 RESID 11 (A): H 9.053 9.053 8.069 0.984 RESID 12 (A): N 116.145 116.145 120.069 -3.924 RESID 12 (A): C 175.963 175.963 174.834 1.129 RESID 12 (A): CA 51.944 51.944 52.083 -0.139 RESID 12 (A): CB 22.415 22.415 19.631 2.784 RESID 12 (A): H 7.662 7.662 7.733 -0.071 RESID 13 (D): N 119.698 119.698 118.328 1.370 RESID 13 (D): C 176.304 176.304 175.301 1.003 RESID 13 (D): CA 54.141 54.141 52.773 1.368 RESID 13 (D): CB 41.541 41.541 43.863 -2.322 RESID 13 (D): H 8.554 8.554 8.452 0.102 RESID 14 (V): N 121.604 121.604 121.918 -0.314 RESID 14 (V): C 174.782 174.782 175.119 -0.337 RESID 14 (V): CA 63.357 63.357 63.571 -0.214 RESID 14 (V): CB 29.899 29.899 30.866 -0.967 RESID 14 (V): H 8.957 8.957 8.631 0.326 RESID 15 (K): N 124.201 124.201 123.245 0.956 RESID 15 (K): C 173.508 173.508 174.609 -1.101 RESID 15 (K): CA 54.779 54.779 54.612 0.167 RESID 15 (K): CB 34.011 34.011 35.023 -1.012 RESID 15 (K): H 6.963 6.963 7.566 -0.603 RESID 16 (W): N 123.000 123.000 124.762 -1.762 RESID 16 (W): C 176.334 176.334 175.666 0.668 RESID 16 (W): CA 57.322 57.322 57.641 -0.319 RESID 16 (W): CB 29.141 29.141 29.109 0.032 RESID 16 (W): H 8.820 8.820 8.669 0.151 RESID 17 (E): N 132.074 132.074 126.841 5.233 RESID 17 (E): C 176.750 176.750 175.484 1.266 RESID 17 (E): CA 54.573 54.573 56.184 -1.611 RESID 17 (E): CB 30.077 30.077 30.594 -0.517 RESID 17 (E): H 9.214 9.214 8.154 1.060 RESID 18 (D): N 126.592 126.592 121.364 5.228 RESID 18 (D): C 177.312 177.312 176.669 0.643 RESID 18 (D): CA 56.970 56.970 55.439 1.531 RESID 18 (D): CB 41.184 41.184 40.298 0.886 RESID 18 (D): H 8.734 8.734 8.338 0.396 RESID 19 (Q): N 117.887 117.887 118.605 -0.718 RESID 19 (Q): C 175.210 175.210 174.834 0.376 RESID 19 (Q): CA 55.079 55.079 54.181 0.898 RESID 19 (Q): CB 27.577 27.577 26.123 1.454 RESID 19 (Q): H 8.751 8.751 8.033 0.718 RESID 20 (A): N 123.133 123.133 124.353 -1.220 RESID 20 (A): C 177.872 177.872 177.017 0.855 RESID 20 (A): CA 51.939 51.939 51.594 0.345 RESID 20 (A): CB 20.176 20.176 18.825 1.351 RESID 20 (A): H 7.358 7.358 7.546 -0.188 RESID 21 (E): N 121.158 121.158 122.832 -1.674 RESID 21 (E): C 174.814 174.814 175.391 -0.577 RESID 21 (E): CA 56.439 56.439 54.674 1.765 RESID 21 (E): CB 30.540 30.540 31.633 -1.093 RESID 21 (E): H 8.068 8.068 7.888 0.180 RESID 22 (I): N 123.532 123.532 128.262 -4.730 RESID 22 (I): C 177.749 177.749 175.854 1.895 RESID 22 (I): CA 59.762 59.762 61.026 -1.264 RESID 22 (I): CB 38.823 38.823 38.965 -0.142 RESID 22 (I): H 8.253 8.253 8.712 -0.459 RESID 23 (S): N 120.415 120.415 123.959 -3.544 RESID 23 (S): C 178.931 178.931 175.344 3.587 RESID 23 (S): CA 57.297 57.297 58.097 -0.800 RESID 23 (S): CB 65.028 65.028 64.893 0.135 RESID 23 (S): H 8.826 8.826 8.789 0.037 RESID 24 (G): N 109.637 109.637 113.063 -3.426 RESID 24 (G): C 173.968 173.968 174.704 -0.736 RESID 24 (G): CA 44.986 44.986 45.837 -0.851 RESID 24 (G): H 8.344 8.344 7.654 0.690 RESID 25 (S): N 114.322 114.322 123.370 -9.048 RESID 25 (S): C 173.083 173.083 175.358 -2.275 RESID 25 (S): CA 57.817 57.817 59.027 -1.210 RESID 25 (S): CB 64.378 64.378 64.551 -0.173 RESID 25 (S): H 7.512 7.512 8.278 -0.766 RESID 26 (S): N 112.681 112.681 119.763 -7.082 RESID 26 (S): C 172.520 172.520 173.465 -0.945 RESID 26 (S): CA 54.532 54.532 57.252 -2.720 RESID 26 (S): CB 63.513 63.513 63.294 0.219 RESID 26 (S): H 8.390 8.390 8.244 0.146 RESID 27 (P): C 175.326 175.326 176.988 -1.662 RESID 27 (P): CA 62.891 62.891 64.079 -1.188 RESID 27 (P): CB 32.122 32.122 31.963 0.159 RESID 28 (I): N 117.805 117.805 119.025 -1.220 RESID 28 (I): C 176.830 176.830 175.746 1.084 RESID 28 (I): CA 60.928 60.928 59.978 0.950 RESID 28 (I): CB 38.464 38.464 37.259 1.205 RESID 28 (I): H 8.068 8.068 7.939 0.129 RESID 29 (L): N 126.813 126.813 129.539 -2.726 RESID 29 (L): C 176.201 176.201 175.659 0.542 RESID 29 (L): CA 53.655 53.655 53.771 -0.116 RESID 29 (L): CB 46.154 46.154 46.370 -0.216 RESID 29 (L): H 8.740 8.740 8.714 0.026 RESID 30 (S): N 118.818 118.818 117.448 1.370 RESID 30 (S): CA 58.364 58.364 57.292 1.072 RESID 30 (S): CB 63.522 63.522 63.896 -0.374 RESID 30 (S): H 8.920 8.920 8.311 0.609 RESID 31 (I): N 119.416 119.416 120.065 -0.649 RESID 31 (I): C 176.112 176.112 175.955 0.157 RESID 31 (I): CA 58.478 58.478 59.752 -1.274 RESID 31 (I): CB 42.961 42.961 41.553 1.407 RESID 31 (I): H 8.291 8.291 8.367 -0.076 RESID 32 (T): N 115.858 115.858 117.666 -1.808 RESID 32 (T): C 173.764 173.764 174.430 -0.666 RESID 32 (T): CA 60.786 60.786 61.011 -0.225 RESID 32 (T): CB 70.836 70.836 68.919 1.917 RESID 32 (T): H 8.908 8.908 8.392 0.516 RESID 33 (I): N 124.516 124.516 126.864 -2.348 RESID 33 (I): C 177.171 177.171 175.616 1.555 RESID 33 (I): CA 61.153 61.153 61.668 -0.515 RESID 33 (I): CB 39.260 39.260 36.326 2.934 RESID 33 (I): H 8.623 8.623 8.525 0.098 RESID 34 (S): N 123.627 123.627 122.899 0.728 RESID 34 (S): C 176.264 176.264 173.677 2.587 RESID 34 (S): CA 58.294 58.294 56.513 1.781 RESID 34 (S): CB 64.470 64.470 65.594 -1.125 RESID 34 (S): H 8.832 8.832 8.080 0.752 RESID 35 (E): N 119.589 119.589 124.469 -4.880 RESID 35 (E): C 176.550 176.550 175.048 1.502 RESID 35 (E): CA 59.132 59.132 57.135 1.997 RESID 35 (E): CB 28.634 28.634 29.122 -0.487 RESID 35 (E): H 8.838 8.838 9.093 -0.255 RESID 36 (D): N 114.406 114.406 111.931 2.475 RESID 36 (D): C 177.064 177.064 175.634 1.430 RESID 36 (D): CA 52.677 52.677 54.545 -1.868 RESID 36 (D): CB 39.890 39.890 39.431 0.459 RESID 36 (D): H 7.709 7.709 8.463 -0.754 RESID 37 (G): N 107.447 107.447 105.502 1.945 RESID 37 (G): C 175.396 175.396 173.631 1.765 RESID 37 (G): CA 46.784 46.784 45.274 1.510 RESID 37 (G): H 8.064 8.064 7.863 0.201 RESID 38 (S): N 116.895 116.895 118.848 -1.953 RESID 38 (S): C 174.769 174.769 174.105 0.664 RESID 38 (S): CA 58.731 58.731 57.030 1.701 RESID 38 (S): CB 63.539 63.539 64.185 -0.646 RESID 38 (S): H 8.033 8.033 8.149 -0.116 RESID 39 (M): N 125.939 125.939 128.368 -2.429 RESID 39 (M): C 176.098 176.098 175.875 0.223 RESID 39 (M): CA 55.144 55.144 55.176 -0.032 RESID 39 (M): CB 34.528 34.528 33.252 1.276 RESID 39 (M): H 9.170 9.170 8.881 0.289 RESID 40 (S): N 114.565 114.565 115.960 -1.395 RESID 40 (S): C 173.430 173.430 173.058 0.372 RESID 40 (S): CA 57.071 57.071 56.944 0.127 RESID 40 (S): CB 65.778 65.778 66.696 -0.918 RESID 40 (S): H 8.443 8.443 8.831 -0.388 RESID 41 (I): N 124.144 124.144 123.138 1.006 RESID 41 (I): C 177.097 177.097 176.210 0.887 RESID 41 (I): CA 62.405 62.405 59.802 2.603 RESID 41 (I): CB 37.829 37.829 37.351 0.478 RESID 41 (I): H 8.910 8.910 8.596 0.314 RESID 42 (K): N 129.562 129.562 125.027 4.535 RESID 42 (K): C 176.844 176.844 175.344 1.500 RESID 42 (K): CA 57.101 57.101 59.160 -2.058 RESID 42 (K): CB 32.713 32.713 30.980 1.733 RESID 42 (K): H 8.661 8.661 8.552 0.109 RESID 46 (E): H 8.296 8.296 8.229 0.067 RESID 47 (E): N 122.151 122.151 124.002 -1.851 RESID 47 (E): C 177.260 177.260 174.263 2.997 RESID 47 (E): CA 56.772 56.772 56.288 0.484 RESID 47 (E): CB 29.912 29.912 31.526 -1.614 RESID 47 (E): H 8.471 8.471 8.656 -0.185 RESID 48 (Q): N 121.644 121.644 124.758 -3.114 RESID 48 (Q): C 176.917 176.917 174.514 2.403 RESID 48 (Q): CA 55.839 55.839 55.794 0.045 RESID 48 (Q): CB 29.274 29.274 29.989 -0.715 RESID 48 (Q): H 8.486 8.486 8.630 -0.144 RESID 49 (T): N 115.991 115.991 119.258 -3.267 RESID 49 (T): C 175.373 175.373 174.235 1.138 RESID 49 (T): CA 61.987 61.987 62.916 -0.929 RESID 49 (T): CB 69.915 69.915 69.660 0.255 RESID 49 (T): H 8.271 8.271 8.180 0.091 RESID 50 (L): N 124.864 124.864 128.365 -3.501 RESID 50 (L): C 178.744 178.744 177.338 1.406 RESID 50 (L): CA 55.600 55.600 54.514 1.086 RESID 50 (L): CB 41.789 41.789 41.041 0.748 RESID 50 (L): H 8.387 8.387 8.676 -0.289 RESID 51 (G): N 109.791 109.791 110.105 -0.314 RESID 51 (G): C 175.578 175.578 174.766 0.812 RESID 51 (G): CA 45.461 45.461 45.426 0.035 RESID 51 (G): H 8.442 8.442 7.959 0.483 RESID 54 (G): C 175.240 175.240 175.427 -0.187 RESID 54 (G): CA 44.919 44.919 45.198 -0.279 RESID 55 (S): N 115.566 115.566 118.627 -3.061 RESID 55 (S): C 176.034 176.034 176.334 -0.300 RESID 55 (S): CA 58.579 58.579 58.148 0.431 RESID 55 (S): CB 63.944 63.944 63.606 0.338 RESID 55 (S): H 8.364 8.364 8.454 -0.090 RESID 56 (G): N 110.809 110.809 112.143 -1.334 RESID 56 (G): C 175.569 175.569 174.014 1.555 RESID 56 (G): CA 45.599 45.599 44.665 0.934 RESID 56 (G): H 8.533 8.533 8.184 0.349 RESID 59 (G): C 174.320 174.320 175.362 -1.042 RESID 59 (G): CA 45.298 45.298 45.485 -0.187 RESID 60 (E): N 121.154 121.154 118.188 2.966 RESID 60 (E): C 177.130 177.130 176.308 0.822 RESID 60 (E): CA 56.817 56.817 56.021 0.796 RESID 60 (E): CB 29.884 29.884 29.394 0.490 RESID 60 (E): H 8.309 8.309 8.141 0.168 RESID 61 (F): N 120.679 120.679 121.222 -0.543 RESID 61 (F): C 176.283 176.283 176.426 -0.143 RESID 61 (F): CA 57.649 57.649 59.039 -1.390 RESID 61 (F): CB 39.121 39.121 39.194 -0.073 RESID 61 (F): H 8.336 8.336 7.479 0.857 RESID 62 (A): N 126.042 126.042 131.036 -4.994 RESID 62 (A): C 178.416 178.416 177.773 0.643 RESID 62 (A): CA 52.718 52.718 53.275 -0.557 RESID 62 (A): CB 19.000 19.000 16.906 2.094 RESID 62 (A): H 8.117 8.117 8.306 -0.189 RESID 63 (G): N 107.177 107.177 108.443 -1.266 RESID 63 (G): C 174.354 174.354 174.366 -0.012 RESID 63 (G): CA 45.255 45.255 44.462 0.793 RESID 63 (G): H 7.633 7.633 8.011 -0.378 RESID 64 (V): N 119.038 119.038 124.286 -5.248 RESID 64 (V): C 176.436 176.436 174.956 1.480 RESID 64 (V): CA 62.228 62.228 60.923 1.305 RESID 64 (V): CB 32.332 32.332 30.600 1.732 RESID 64 (V): H 7.828 7.828 7.804 0.024 RESID 65 (L): N 125.286 125.286 123.509 1.777 RESID 65 (L): C 177.003 177.003 175.917 1.086 RESID 65 (L): CA 54.757 54.757 56.421 -1.664 RESID 65 (L): CB 41.759 41.759 41.731 0.028 RESID 65 (L): H 8.108 8.108 7.367 0.741 RESID 66 (W): N 121.659 121.659 124.440 -2.781 RESID 66 (W): C 176.126 176.126 175.211 0.915 RESID 66 (W): CA 56.961 56.961 55.197 1.764 RESID 66 (W): CB 29.776 29.776 31.186 -1.410 RESID 66 (W): H 7.952 7.952 7.680 0.272 RESID 67 (D): N 121.666 121.666 122.234 -0.568 RESID 67 (D): C 176.127 176.127 175.478 0.649 RESID 67 (D): CA 54.200 54.200 55.149 -0.949 RESID 67 (D): CB 41.457 41.457 39.651 1.806 RESID 67 (D): H 8.266 8.266 8.989 -0.723 RESID 68 (V): N 121.036 121.036 122.433 -1.397 RESID 68 (V): C 175.255 175.255 174.148 1.107 RESID 68 (V): CA 59.916 59.916 59.342 0.574 RESID 68 (V): CB 32.229 32.229 33.149 -0.920 RESID 68 (V): H 7.954 7.954 7.545 0.409 RESID 69 (P): C 177.494 177.494 177.106 0.388 RESID 69 (P): CA 63.246 63.246 63.424 -0.178 RESID 69 (P): CB 31.634 31.634 32.272 -0.638 RESID 70 (S): N 117.420 117.420 117.602 -0.182 RESID 70 (S): C 172.881 172.881 173.349 -0.468 RESID 70 (S): CA 56.807 56.807 57.072 -0.265 RESID 70 (S): CB 63.403 63.403 62.781 0.622 RESID 70 (S): H 8.402 8.402 7.926 0.477 RESID 73 (P): C 177.762 177.762 176.135 1.627 RESID 73 (P): CA 63.000 63.000 64.367 -1.367 RESID 73 (P): CB 31.595 31.595 30.298 1.297 RESID 74 (V): N 119.837 119.837 119.536 0.301 RESID 74 (V): C 177.459 177.459 176.719 0.740 RESID 74 (V): CA 62.384 62.384 62.639 -0.255 RESID 74 (V): CB 32.410 32.410 32.879 -0.469 RESID 74 (V): H 8.187 8.187 8.166 0.021 RESID 75 (G): N 112.072 112.072 109.787 2.285 RESID 75 (G): C 174.507 174.507 175.097 -0.590 RESID 75 (G): CA 45.145 45.145 46.033 -0.888 RESID 75 (G): H 8.430 8.430 8.696 -0.266 RESID 76 (K): N 121.004 121.004 119.140 1.864 RESID 76 (K): C 177.041 177.041 174.590 2.451 RESID 76 (K): CA 56.142 56.142 56.423 -0.281 RESID 76 (K): CB 32.895 32.895 33.433 -0.538 RESID 76 (K): H 8.207 8.207 7.867 0.340 RESID 77 (A): N 124.982 124.982 121.517 3.465 RESID 77 (A): C 178.111 178.111 175.808 2.303 RESID 77 (A): CA 52.860 52.860 52.683 0.177 RESID 77 (A): CB 18.986 18.986 18.158 0.828 RESID 77 (A): H 8.431 8.431 8.227 0.204 RESID 81 (D): N 119.416 119.416 117.557 1.859 RESID 81 (D): C 177.906 177.906 175.236 2.670 RESID 81 (D): CA 55.828 55.828 53.059 2.769 RESID 81 (D): CB 40.359 40.359 42.373 -2.014 RESID 81 (D): H 7.783 7.783 8.342 -0.559 RESID 82 (G): N 107.560 107.560 107.609 -0.049 RESID 82 (G): C 172.007 172.007 172.170 -0.163 RESID 82 (G): CA 45.403 45.403 45.992 -0.589 RESID 82 (G): H 8.798 8.798 8.624 0.174 RESID 83 (A): N 122.533 122.533 122.398 0.135 RESID 83 (A): C 177.344 177.344 175.556 1.788 RESID 83 (A): CA 50.920 50.920 51.714 -0.794 RESID 83 (A): CB 19.604 19.604 20.064 -0.460 RESID 83 (A): H 9.377 9.377 8.096 1.281 RESID 84 (Y): N 122.717 122.717 122.858 -0.141 RESID 84 (Y): C 175.579 175.579 175.762 -0.183 RESID 84 (Y): CA 57.131 57.131 56.793 0.338 RESID 84 (Y): CB 42.788 42.788 42.839 -0.051 RESID 84 (Y): H 9.506 9.506 8.981 0.525 RESID 85 (R): N 116.594 116.594 121.788 -5.194 RESID 85 (R): C 175.587 175.587 175.225 0.362 RESID 85 (R): CA 55.330 55.330 55.509 -0.179 RESID 85 (R): CB 32.676 32.676 31.580 1.096 RESID 85 (R): H 9.170 9.170 9.011 0.159 RESID 86 (I): N 121.076 121.076 125.987 -4.911 RESID 86 (I): C 176.096 176.096 175.315 0.781 RESID 86 (I): CA 61.131 61.131 61.043 0.088 RESID 86 (I): CB 38.654 38.654 38.871 -0.217 RESID 86 (I): H 8.816 8.816 8.519 0.297 RESID 87 (K): N 126.301 126.301 126.566 -0.265 RESID 87 (K): C 174.688 174.688 174.793 -0.105 RESID 87 (K): CA 54.547 54.547 54.005 0.541 RESID 87 (K): CB 35.732 35.732 35.638 0.094 RESID 87 (K): H 9.562 9.562 8.863 0.699 RESID 88 (Q): N 121.343 121.343 123.799 -2.456 RESID 88 (Q): C 176.135 176.135 174.543 1.592 RESID 88 (Q): CA 54.389 54.389 55.397 -1.008 RESID 88 (Q): CB 32.781 32.781 29.115 3.666 RESID 88 (Q): H 9.180 9.180 8.477 0.703 RESID 89 (K): N 131.180 131.180 129.762 1.418 RESID 89 (K): C 176.300 176.300 175.657 0.643 RESID 89 (K): CA 57.509 57.509 54.683 2.826 RESID 89 (K): CB 32.282 32.282 33.754 -1.472 RESID 89 (K): H 9.184 9.184 8.128 1.056 RESID 90 (G): N 115.574 115.574 112.009 3.565 RESID 90 (G): C 175.100 175.100 174.299 0.801 RESID 90 (G): CA 44.353 44.353 43.963 0.390 RESID 90 (G): H 7.976 7.976 8.170 -0.194 RESID 91 (I): N 120.578 120.578 123.164 -2.586 RESID 91 (I): C 176.607 176.607 175.725 0.882 RESID 91 (I): CA 58.446 58.446 62.083 -3.637 RESID 91 (I): CB 37.677 37.677 35.660 2.017 RESID 91 (I): H 8.412 8.412 8.634 -0.222 RESID 92 (L): N 118.690 118.690 124.247 -5.557 RESID 92 (L): C 177.453 177.453 175.600 1.853 RESID 92 (L): CA 54.556 54.556 55.496 -0.940 RESID 92 (L): CB 41.478 41.478 43.367 -1.889 RESID 92 (L): H 8.300 8.300 8.131 0.169 RESID 93 (G): N 107.203 107.203 105.499 1.704 RESID 93 (G): C 174.004 174.004 171.267 2.737 RESID 93 (G): CA 44.548 44.548 45.050 -0.502 RESID 93 (G): H 7.405 7.405 7.161 0.244 RESID 94 (Y): N 120.715 120.715 118.898 1.817 RESID 94 (Y): C 177.338 177.338 174.946 2.392 RESID 94 (Y): CA 58.629 58.629 57.060 1.569 RESID 94 (Y): CB 40.670 40.670 42.059 -1.389 RESID 94 (Y): H 8.964 8.964 8.517 0.447 RESID 95 (S): N 115.389 115.389 116.980 -1.591 RESID 95 (S): C 174.208 174.208 173.044 1.164 RESID 95 (S): CA 57.526 57.526 57.021 0.505 RESID 95 (S): CB 65.490 65.490 67.060 -1.570 RESID 95 (S): H 8.603 8.603 8.849 -0.246 RESID 96 (Q): N 125.159 125.159 120.466 4.693 RESID 96 (Q): CA 56.214 56.214 55.679 0.535 RESID 96 (Q): CB 28.207 28.207 29.490 -1.283 RESID 96 (Q): H 9.368 9.368 8.855 0.513 RESID 97 (I): N 119.920 119.920 114.866 5.054 RESID 97 (I): C 175.406 175.406 175.531 -0.125 RESID 97 (I): CA 60.743 60.743 60.301 0.442 RESID 97 (I): CB 38.883 38.883 40.450 -1.567 RESID 97 (I): H 8.646 8.646 8.367 0.279 RESID 98 (G): N 107.772 107.772 108.732 -0.960 RESID 98 (G): C 171.754 171.754 172.278 -0.524 RESID 98 (G): CA 46.304 46.304 46.179 0.125 RESID 98 (G): H 7.696 7.696 8.003 -0.307 RESID 99 (A): N 123.594 123.594 121.605 1.989 RESID 99 (A): C 176.061 176.061 175.420 0.641 RESID 99 (A): CA 50.975 50.975 51.430 -0.455 RESID 99 (A): CB 23.502 23.502 22.346 1.156 RESID 99 (A): H 9.138 9.138 8.361 0.777 RESID 100 (G): N 104.159 104.159 106.971 -2.812 RESID 100 (G): C 173.928 173.928 171.646 2.282 RESID 100 (G): CA 46.905 46.905 45.176 1.728 RESID 100 (G): H 8.789 8.789 8.618 0.171 RESID 101 (V): N 115.725 115.725 121.130 -5.405 RESID 101 (V): C 175.575 175.575 174.906 0.669 RESID 101 (V): CA 59.960 59.960 61.173 -1.213 RESID 101 (V): CB 36.539 36.539 34.646 1.893 RESID 101 (V): H 8.390 8.390 8.385 0.005 RESID 102 (Y): N 134.432 134.432 128.908 5.524 RESID 102 (Y): C 175.713 175.713 175.626 0.087 RESID 102 (Y): CA 57.449 57.449 59.525 -2.076 RESID 102 (Y): CB 41.243 41.243 39.281 1.962 RESID 102 (Y): H 10.090 10.090 8.972 1.118 RESID 103 (K): N 127.768 127.768 122.142 5.626 RESID 103 (K): C 175.474 175.474 175.462 0.012 RESID 103 (K): CA 56.447 56.447 56.225 0.222 RESID 103 (K): CB 36.408 36.408 35.706 0.702 RESID 103 (K): H 8.975 8.975 8.583 0.392 RESID 104 (E): N 126.073 126.073 121.926 4.147 RESID 104 (E): C 177.314 177.314 175.956 1.358 RESID 104 (E): CA 56.763 56.763 57.646 -0.883 RESID 104 (E): CB 27.964 27.964 28.354 -0.390 RESID 104 (E): H 9.303 9.303 9.251 0.052 RESID 105 (G): N 104.651 104.651 103.958 0.693 RESID 105 (G): C 174.420 174.420 173.975 0.445 RESID 105 (G): CA 45.847 45.847 45.288 0.558 RESID 105 (G): H 8.586 8.586 8.578 0.008 RESID 106 (T): N 117.019 117.019 110.808 6.211 RESID 106 (T): C 172.846 172.846 172.166 0.680 RESID 106 (T): CA 60.955 60.955 60.234 0.721 RESID 106 (T): CB 71.878 71.878 71.831 0.047 RESID 106 (T): H 7.478 7.478 7.479 -0.001 RESID 107 (F): N 126.127 126.127 126.499 -0.372 RESID 107 (F): C 173.267 173.267 173.579 -0.312 RESID 107 (F): CA 57.375 57.375 55.924 1.451 RESID 107 (F): CB 40.046 40.046 38.981 1.065 RESID 107 (F): H 9.007 9.007 8.760 0.247 RESID 108 (H): N 126.799 126.799 128.530 -1.731 RESID 108 (H): C 174.178 174.178 174.118 0.060 RESID 108 (H): CA 55.778 55.778 54.816 0.962 RESID 108 (H): CB 30.587 30.587 31.169 -0.582 RESID 108 (H): H 7.972 7.972 8.722 -0.750 RESID 109 (T): N 116.641 116.641 116.401 0.240 RESID 109 (T): C 173.754 173.754 172.936 0.818 RESID 109 (T): CA 60.602 60.602 59.474 1.128 RESID 109 (T): CB 67.918 67.918 70.442 -2.524 RESID 109 (T): H 8.946 8.946 8.722 0.224 RESID 110 (M): N 116.709 116.709 120.451 -3.742 RESID 110 (M): C 177.998 177.998 177.242 0.756 RESID 110 (M): CA 55.200 55.200 53.217 1.983 RESID 110 (M): CB 33.671 33.671 32.043 1.628 RESID 110 (M): H 8.638 8.638 8.223 0.415 RESID 111 (W): N 125.294 125.294 125.153 0.141 RESID 111 (W): C 178.725 178.725 177.716 1.009 RESID 111 (W): CA 61.379 61.379 61.725 -0.346 RESID 111 (W): CB 27.279 27.279 30.417 -3.138 RESID 111 (W): H 7.426 7.426 8.353 -0.927 RESID 112 (H): N 111.409 111.409 115.916 -4.507 RESID 112 (H): C 175.936 175.936 176.049 -0.113 RESID 112 (H): CA 58.899 58.899 58.444 0.454 RESID 112 (H): CB 28.972 28.972 28.992 -0.020 RESID 112 (H): H 9.145 9.145 8.137 1.008 RESID 113 (V): N 119.200 119.200 113.757 5.443 RESID 113 (V): C 176.295 176.295 176.959 -0.664 RESID 113 (V): CA 65.278 65.278 64.365 0.913 RESID 113 (V): CB 30.980 30.980 32.137 -1.157 RESID 113 (V): H 7.044 7.044 7.327 -0.283 RESID 114 (T): N 100.665 100.665 113.112 -12.447 RESID 114 (T): CA 60.972 60.972 60.161 0.811 RESID 114 (T): CB 69.811 69.811 70.891 -1.081 RESID 114 (T): H 6.258 6.258 7.396 -1.138 RESID 115 (R): N 120.963 120.963 123.280 -2.317 RESID 115 (R): C 176.193 176.193 175.998 0.195 RESID 115 (R): CA 56.335 56.335 55.175 1.160 RESID 115 (R): CB 31.507 31.507 29.661 1.846 RESID 115 (R): H 8.904 8.904 8.579 0.325 RESID 116 (G): N 100.910 100.910 105.952 -5.042 RESID 116 (G): C 173.731 173.731 174.092 -0.361 RESID 116 (G): CA 44.962 44.962 45.325 -0.363 RESID 116 (G): H 6.809 6.809 7.783 -0.974 RESID 117 (A): N 120.615 120.615 121.012 -0.397 RESID 117 (A): C 178.516 178.516 175.831 2.685 RESID 117 (A): CA 52.264 52.264 50.519 1.746 RESID 117 (A): CB 19.398 19.398 21.834 -2.436 RESID 117 (A): H 7.333 7.333 7.592 -0.259 RESID 118 (V): N 120.310 120.310 119.087 1.223 RESID 118 (V): C 174.718 174.718 175.442 -0.724 RESID 118 (V): CA 58.428 58.428 62.806 -4.378 RESID 118 (V): CB 31.917 31.917 32.787 -0.870 RESID 118 (V): H 8.421 8.421 8.382 0.039 RESID 119 (L): N 122.335 122.335 128.136 -5.801 RESID 119 (L): C 176.670 176.670 176.329 0.341 RESID 119 (L): CA 52.937 52.937 53.628 -0.691 RESID 119 (L): CB 44.403 44.403 43.459 0.945 RESID 119 (L): H 7.921 7.921 8.496 -0.575 RESID 120 (M): N 116.682 116.682 115.991 0.691 RESID 120 (M): HA 4.313 4.313 5.096 -0.782 RESID 120 (M): CB 14.262 14.262 36.288 -22.026 RESID 120 (M): H 8.260 8.260 8.473 -0.213 RESID 121 (H): N 119.848 119.848 120.910 -1.062 RESID 121 (H): C 175.263 175.263 174.884 0.379 RESID 121 (H): CA 56.430 56.430 56.224 0.206 RESID 121 (H): CB 32.123 32.123 31.719 0.404 RESID 121 (H): H 8.821 8.821 8.662 0.159 RESID 122 (K): N 128.348 128.348 128.845 -0.497 RESID 122 (K): C 177.400 177.400 176.174 1.226 RESID 122 (K): CA 57.092 57.092 57.493 -0.401 RESID 122 (K): CB 29.525 29.525 31.168 -1.643 RESID 122 (K): H 9.511 9.511 9.061 0.450 RESID 123 (G): N 104.334 104.334 103.706 0.628 RESID 123 (G): C 174.443 174.443 173.743 0.700 RESID 123 (G): CA 45.310 45.310 44.875 0.435 RESID 123 (G): H 8.780 8.780 8.720 0.060 RESID 124 (K): N 121.861 121.861 122.429 -0.568 RESID 124 (K): C 175.658 175.658 176.153 -0.495 RESID 124 (K): CA 55.025 55.025 55.053 -0.028 RESID 124 (K): CB 33.198 33.198 33.426 -0.228 RESID 124 (K): H 7.884 7.884 7.735 0.149 RESID 125 (R): N 123.381 123.381 125.707 -2.326 RESID 125 (R): C 177.103 177.103 176.287 0.816 RESID 125 (R): CA 56.187 56.187 56.587 -0.400 RESID 125 (R): CB 31.811 31.811 31.149 0.662 RESID 125 (R): H 8.408 8.408 8.651 -0.243 RESID 126 (I): N 125.675 125.675 124.670 1.005 RESID 126 (I): C 175.636 175.636 175.041 0.595 RESID 126 (I): CA 61.145 61.145 60.126 1.019 RESID 126 (I): CB 39.048 39.048 39.565 -0.517 RESID 126 (I): H 9.392 9.392 8.540 0.852 RESID 127 (E): N 125.106 125.106 128.086 -2.980 RESID 127 (E): C 175.572 175.572 174.461 1.111 RESID 127 (E): CA 54.564 54.564 53.277 1.287 RESID 127 (E): CB 29.392 29.392 28.850 0.542 RESID 127 (E): H 8.656 8.656 8.740 -0.084 RESID 129 (S): C 174.227 174.227 174.090 0.137 RESID 129 (S): CA 59.132 59.132 59.023 0.110 RESID 129 (S): CB 65.312 65.312 64.783 0.529 RESID 130 (W): N 123.643 123.643 123.417 0.226 RESID 130 (W): C 173.323 173.323 173.905 -0.582 RESID 130 (W): CA 58.046 58.046 57.218 0.828 RESID 130 (W): CB 30.110 30.110 33.385 -3.275 RESID 130 (W): H 7.872 7.872 8.092 -0.220 RESID 131 (A): N 125.303 125.303 129.169 -3.866 RESID 131 (A): C 175.239 175.239 175.327 -0.088 RESID 131 (A): CA 51.751 51.751 52.106 -0.355 RESID 131 (A): CB 22.736 22.736 21.762 0.974 RESID 131 (A): H 7.125 7.125 8.343 -1.218 RESID 132 (D): N 117.019 117.019 126.206 -9.187 RESID 132 (D): C 176.939 176.939 176.347 0.592 RESID 132 (D): CA 53.270 53.270 53.826 -0.556 RESID 132 (D): CB 43.930 43.930 42.791 1.139 RESID 132 (D): H 7.478 7.478 8.834 -1.356 RESID 133 (V): N 125.305 125.305 122.804 2.501 RESID 133 (V): C 177.366 177.366 176.893 0.473 RESID 133 (V): CA 65.864 65.864 65.364 0.500 RESID 133 (V): CB 30.649 30.649 31.367 -0.718 RESID 133 (V): H 8.319 8.319 8.282 0.037 RESID 134 (K): N 120.649 120.649 118.107 2.542 RESID 134 (K): C 178.941 178.941 177.380 1.561 RESID 134 (K): CA 59.541 59.541 58.489 1.052 RESID 134 (K): CB 31.672 31.672 32.264 -0.592 RESID 134 (K): H 7.707 7.707 8.117 -0.410 RESID 135 (K): N 115.496 115.496 116.549 -1.053 RESID 135 (K): C 176.980 176.980 176.352 0.628 RESID 135 (K): CA 57.092 57.092 55.301 1.791 RESID 135 (K): CB 33.285 33.285 32.090 1.195 RESID 135 (K): H 7.589 7.589 7.803 -0.214 RESID 136 (D): N 116.809 116.809 118.319 -1.510 RESID 136 (D): C 175.653 175.653 175.003 0.650 RESID 136 (D): CA 54.359 54.359 55.205 -0.846 RESID 136 (D): CB 37.604 37.604 39.900 -2.296 RESID 136 (D): H 7.989 7.989 7.831 0.158 RESID 137 (L): N 117.085 117.085 118.572 -1.487 RESID 137 (L): C 175.118 175.118 174.821 0.297 RESID 137 (L): CA 54.467 54.467 54.063 0.404 RESID 137 (L): CB 46.512 46.512 46.621 -0.109 RESID 137 (L): H 7.761 7.761 8.404 -0.643 RESID 138 (I): N 117.920 117.920 120.943 -3.023 RESID 138 (I): C 172.151 172.151 173.294 -1.143 RESID 138 (I): CA 60.392 60.392 60.591 -0.199 RESID 138 (I): CB 41.626 41.626 41.893 -0.267 RESID 138 (I): H 8.631 8.631 8.756 -0.125 RESID 139 (S): N 120.911 120.911 120.552 0.359 RESID 139 (S): C 174.585 174.585 172.448 2.137 RESID 139 (S): CA 57.041 57.041 57.184 -0.143 RESID 139 (S): CB 67.794 67.794 66.136 1.658 RESID 139 (S): H 10.014 10.014 8.795 1.219 RESID 140 (Y): N 120.343 120.343 122.418 -2.075 RESID 140 (Y): C 176.448 176.448 175.548 0.900 RESID 140 (Y): CA 57.366 57.366 57.321 0.045 RESID 140 (Y): CB 41.005 41.005 39.656 1.349 RESID 140 (Y): H 9.434 9.434 9.024 0.410 RESID 141 (G): N 112.307 112.307 112.970 -0.663 RESID 141 (G): C 173.853 173.853 174.040 -0.187 RESID 141 (G): CA 46.067 46.067 45.312 0.755 RESID 141 (G): H 8.438 8.438 8.590 -0.152 RESID 142 (G): N 107.578 107.578 107.345 0.233 RESID 142 (G): C 173.376 173.376 172.664 0.712 RESID 142 (G): CA 44.472 44.472 45.426 -0.954 RESID 142 (G): H 7.476 7.476 7.757 -0.281 RESID 143 (G): N 105.755 105.755 106.062 -0.307 RESID 143 (G): C 173.011 173.011 172.819 0.192 RESID 143 (G): CA 43.928 43.928 42.400 1.528 RESID 143 (G): H 8.367 8.367 7.659 0.708 RESID 144 (W): N 119.398 119.398 122.997 -3.599 RESID 144 (W): C 179.015 179.015 173.851 5.164 RESID 144 (W): CA 59.983 59.983 57.334 2.649 RESID 144 (W): CB 29.717 29.717 28.841 0.876 RESID 144 (W): H 8.013 8.013 8.190 -0.177 RESID 145 (K): N 127.239 127.239 123.713 3.526 RESID 145 (K): C 177.583 177.583 173.622 3.961 RESID 145 (K): CA 54.198 54.198 54.485 -0.287 RESID 145 (K): CB 34.922 34.922 33.849 1.073 RESID 145 (K): H 11.388 11.388 6.821 4.567 RESID 146 (L): N 117.331 117.331 123.493 -6.162 RESID 146 (L): C 177.962 177.962 176.215 1.747 RESID 146 (L): CA 55.294 55.294 54.471 0.823 RESID 146 (L): CB 38.844 38.844 42.804 -3.960 RESID 146 (L): H 5.842 5.842 7.752 -1.910 RESID 147 (E): N 120.679 120.679 117.161 3.518 RESID 147 (E): C 177.813 177.813 176.374 1.439 RESID 147 (E): CA 56.067 56.067 57.248 -1.181 RESID 147 (E): CB 32.477 32.477 28.895 3.582 RESID 147 (E): H 9.137 9.137 8.034 1.103 RESID 148 (G): N 108.928 108.928 107.960 0.968 RESID 148 (G): C 173.596 173.596 172.586 1.010 RESID 148 (G): CA 46.572 46.572 44.799 1.773 RESID 148 (G): H 7.737 7.737 7.793 -0.056 RESID 149 (E): N 125.431 125.431 124.187 1.244 RESID 149 (E): C 176.088 176.088 174.965 1.123 RESID 149 (E): CA 54.544 54.544 53.736 0.808 RESID 149 (E): CB 32.087 32.087 33.843 -1.756 RESID 149 (E): H 8.778 8.778 8.365 0.413 RESID 150 (W): N 129.539 129.539 128.656 0.883 RESID 150 (W): C 175.394 175.394 175.701 -0.307 RESID 150 (W): CA 59.394 59.394 58.279 1.115 RESID 150 (W): CB 27.694 27.694 30.277 -2.583 RESID 150 (W): H 9.492 9.492 8.534 0.958 RESID 151 (K): N 130.080 130.080 127.874 2.206 RESID 151 (K): C 173.707 173.707 175.369 -1.662 RESID 151 (K): CA 53.896 53.896 54.550 -0.654 RESID 151 (K): CB 33.185 33.185 33.948 -0.763 RESID 151 (K): H 7.342 7.342 7.821 -0.479 RESID 152 (E): N 121.134 121.134 124.084 -2.950 RESID 152 (E): C 177.820 177.820 176.885 0.935 RESID 152 (E): CA 57.624 57.624 57.275 0.349 RESID 152 (E): CB 28.808 28.808 29.573 -0.765 RESID 152 (E): H 7.520 7.520 8.400 -0.880 RESID 153 (G): N 112.956 112.956 111.555 1.401 RESID 153 (G): C 174.929 174.929 174.290 0.639 RESID 153 (G): CA 45.126 45.126 45.140 -0.014 RESID 153 (G): H 7.877 7.877 8.634 -0.757 RESID 154 (E): N 119.757 119.757 122.475 -2.718 RESID 154 (E): C 178.104 178.104 176.339 1.765 RESID 154 (E): CA 56.330 56.330 54.376 1.954 RESID 154 (E): CB 30.049 30.049 30.093 -0.045 RESID 154 (E): H 7.888 7.888 7.597 0.291 RESID 155 (E): C 176.332 176.332 175.388 0.944 RESID 155 (E): CA 57.259 57.259 55.956 1.303 RESID 155 (E): CB 31.415 31.415 29.220 2.195 RESID 156 (V): N 109.669 109.669 123.541 -13.872 RESID 156 (V): C 175.639 175.639 175.709 -0.070 RESID 156 (V): CA 58.758 58.758 61.485 -2.727 RESID 156 (V): CB 35.717 35.717 32.923 2.794 RESID 156 (V): H 8.815 8.815 8.503 0.312 RESID 157 (Q): N 116.392 116.392 121.334 -4.942 RESID 157 (Q): C 176.745 176.745 175.375 1.370 RESID 157 (Q): CA 53.863 53.863 53.631 0.232 RESID 157 (Q): CB 29.762 29.762 30.229 -0.467 RESID 157 (Q): H 9.084 9.084 8.470 0.614 RESID 158 (V): N 121.041 121.041 124.311 -3.270 RESID 158 (V): C 175.316 175.316 174.890 0.426 RESID 158 (V): CA 61.477 61.477 60.899 0.578 RESID 158 (V): CB 31.391 31.391 31.520 -0.129 RESID 158 (V): H 8.896 8.896 8.775 0.121 RESID 159 (L): N 131.624 131.624 130.917 0.707 RESID 159 (L): C 173.643 173.643 175.560 -1.917 RESID 159 (L): CA 53.179 53.179 53.709 -0.530 RESID 159 (L): CB 39.144 39.144 40.353 -1.209 RESID 159 (L): H 8.280 8.280 8.037 0.243 RESID 160 (A): N 123.063 123.063 127.972 -4.909 RESID 160 (A): C 179.069 179.069 176.928 2.141 RESID 160 (A): CA 52.516 52.516 51.192 1.324 RESID 160 (A): CB 16.726 16.726 19.024 -2.298 RESID 160 (A): H 7.798 7.798 8.400 -0.602 RESID 161 (L): N 129.664 129.664 127.192 2.472 RESID 161 (L): C 175.504 175.504 176.492 -0.988 RESID 161 (L): CA 52.168 52.168 53.873 -1.705 RESID 161 (L): CB 38.848 38.848 40.531 -1.683 RESID 161 (L): H 7.838 7.838 8.020 -0.182 RESID 162 (E): N 120.301 120.301 124.317 -4.016 RESID 162 (E): C 176.904 176.904 175.157 1.747 RESID 162 (E): CA 54.846 54.846 53.851 0.995 RESID 162 (E): CB 29.629 29.629 29.927 -0.298 RESID 162 (E): H 7.987 7.987 7.797 0.190 RESID 163 (P): C 178.600 178.600 177.413 1.187 RESID 163 (P): CA 63.797 63.797 63.677 0.120 RESID 163 (P): CB 31.636 31.636 31.893 -0.257 RESID 164 (G): N 111.390 111.390 111.853 -0.463 RESID 164 (G): C 174.128 174.128 173.985 0.143 RESID 164 (G): CA 45.905 45.905 45.297 0.608 RESID 164 (G): H 8.890 8.890 8.617 0.273 RESID 165 (K): N 118.153 118.153 119.221 -1.068 RESID 165 (K): C 177.003 177.003 174.802 2.201 RESID 165 (K): CA 53.747 53.747 54.638 -0.891 RESID 165 (K): CB 35.003 35.003 35.074 -0.071 RESID 165 (K): H 7.748 7.748 7.913 -0.165 RESID 166 (N): N 120.270 120.270 119.152 1.118 RESID 166 (N): C 174.540 174.540 173.921 0.619 RESID 166 (N): CA 52.401 52.401 51.640 0.761 RESID 166 (N): CB 36.257 36.257 37.904 -1.647 RESID 166 (N): H 8.753 8.753 8.365 0.388 RESID 167 (P): C 175.435 175.435 176.412 -0.977 RESID 167 (P): CA 63.809 63.809 62.957 0.852 RESID 167 (P): CB 31.247 31.247 32.258 -1.011 RESID 168 (R): N 122.982 122.982 124.808 -1.826 RESID 168 (R): C 172.844 172.844 175.135 -2.291 RESID 168 (R): CA 55.388 55.388 54.673 0.715 RESID 168 (R): CB 33.399 33.399 32.158 1.241 RESID 168 (R): H 7.881 7.881 8.491 -0.610 RESID 169 (A): N 126.914 126.914 130.270 -3.356 RESID 169 (A): C 177.504 177.504 176.037 1.467 RESID 169 (A): CA 50.426 50.426 51.053 -0.627 RESID 169 (A): CB 19.823 19.823 19.325 0.498 RESID 169 (A): H 8.492 8.492 8.815 -0.323 RESID 170 (V): N 122.053 122.053 125.820 -3.767 RESID 170 (V): C 174.560 174.560 175.726 -1.166 RESID 170 (V): CA 61.814 61.814 61.594 0.220 RESID 170 (V): CB 33.817 33.817 32.683 1.134 RESID 170 (V): H 8.449 8.449 8.410 0.039 RESID 171 (Q): N 129.880 129.880 128.850 1.030 RESID 171 (Q): C 174.334 174.334 175.390 -1.056 RESID 171 (Q): CA 54.400 54.400 56.115 -1.715 RESID 171 (Q): CB 30.968 30.968 29.302 1.666 RESID 171 (Q): H 9.370 9.370 8.591 0.779 RESID 172 (T): N 117.396 117.396 114.089 3.307 RESID 172 (T): C 171.373 171.373 172.808 -1.435 RESID 172 (T): CA 60.663 60.663 60.350 0.313 RESID 172 (T): CB 70.489 70.489 71.264 -0.775 RESID 172 (T): H 9.106 9.106 8.893 0.213 RESID 173 (K): N 127.433 127.433 126.302 1.131 RESID 173 (K): C 174.147 174.147 174.620 -0.473 RESID 173 (K): CA 53.075 53.075 54.474 -1.399 RESID 173 (K): CB 32.211 32.211 33.005 -0.794 RESID 173 (K): H 7.956 7.956 7.894 0.062 RESID 174 (P): C 179.171 179.171 176.749 2.422 RESID 175 (G): N 107.331 107.331 110.132 -2.801 RESID 175 (G): C 173.176 173.176 172.364 0.812 RESID 175 (G): CA 43.346 43.346 43.474 -0.128 RESID 175 (G): H 8.669 8.669 7.984 0.685 RESID 176 (L): N 117.403 117.403 118.005 -0.602 RESID 176 (L): C 176.252 176.252 175.414 0.838 RESID 176 (L): CA 54.271 54.271 54.239 0.032 RESID 176 (L): CB 46.561 46.561 46.783 -0.223 RESID 176 (L): H 8.561 8.561 8.209 0.352 RESID 177 (F): N 119.142 119.142 121.135 -1.993 RESID 177 (F): C 176.576 176.576 176.247 0.329 RESID 177 (F): CA 53.325 53.325 55.033 -1.708 RESID 177 (F): CB 39.220 39.220 39.662 -0.442 RESID 177 (F): H 9.447 9.447 8.264 1.183 RESID 178 (K): N 122.467 122.467 127.539 -5.072 RESID 178 (K): C 177.014 177.014 176.054 0.960 RESID 178 (K): CA 55.933 55.933 55.577 0.356 RESID 178 (K): CB 31.850 31.850 31.865 -0.015 RESID 178 (K): H 9.252 9.252 8.201 1.051 RESID 179 (T): N 115.155 115.155 121.690 -6.535 RESID 179 (T): C 176.117 176.117 174.175 1.942 RESID 179 (T): CA 59.964 59.964 60.735 -0.771 RESID 179 (T): CB 72.252 72.252 71.404 0.847 RESID 179 (T): H 8.049 8.049 8.229 -0.180 RESID 180 (N): C 176.004 176.004 176.122 -0.118 RESID 180 (N): CA 55.133 55.133 54.829 0.304 RESID 180 (N): CB 37.213 37.213 37.661 -0.448 RESID 181 (A): N 122.050 122.050 122.317 -0.267 RESID 181 (A): C 177.328 177.328 177.769 -0.441 RESID 181 (A): CA 51.689 51.689 53.118 -1.429 RESID 181 (A): CB 19.432 19.432 19.122 0.310 RESID 181 (A): H 8.341 8.341 8.216 0.125 RESID 182 (G): N 107.872 107.872 103.999 3.873 RESID 182 (G): C 174.632 174.632 172.164 2.468 RESID 182 (G): CA 44.560 44.560 44.896 -0.336 RESID 182 (G): H 7.488 7.488 7.350 0.138 RESID 183 (T): N 116.595 116.595 115.334 1.261 RESID 183 (T): C 175.185 175.185 174.589 0.596 RESID 183 (T): CA 61.589 61.589 60.132 1.457 RESID 183 (T): CB 70.938 70.938 69.806 1.132 RESID 183 (T): H 8.703 8.703 8.243 0.460 RESID 184 (I): N 123.398 123.398 127.297 -3.899 RESID 184 (I): C 175.703 175.703 175.228 0.475 RESID 184 (I): CA 60.054 60.054 59.602 0.452 RESID 184 (I): CB 42.659 42.659 41.046 1.613 RESID 184 (I): H 9.096 9.096 8.566 0.530 RESID 185 (G): N 111.487 111.487 109.440 2.047 RESID 185 (G): C 172.577 172.577 172.438 0.139 RESID 185 (G): CA 46.608 46.608 44.054 2.554 RESID 185 (G): H 9.110 9.110 8.585 0.525 RESID 186 (A): N 123.555 123.555 127.793 -4.238 RESID 186 (A): C 176.406 176.406 174.792 1.614 RESID 186 (A): CA 50.261 50.261 50.518 -0.257 RESID 186 (A): CB 19.975 19.975 21.683 -1.708 RESID 186 (A): H 7.027 7.027 8.433 -1.406 RESID 187 (V): N 116.461 116.461 118.484 -2.023 RESID 187 (V): C 175.719 175.719 173.425 2.294 RESID 187 (V): CA 59.099 59.099 62.088 -2.989 RESID 187 (V): CB 33.105 33.105 36.219 -3.114 RESID 187 (V): H 9.219 9.219 8.140 1.079 RESID 188 (S): N 127.219 127.219 125.535 1.684 RESID 188 (S): C 174.177 174.177 172.873 1.304 RESID 188 (S): CA 54.874 54.874 57.809 -2.935 RESID 188 (S): CB 62.360 62.360 63.198 -0.838 RESID 188 (S): H 9.724 9.724 8.939 0.785 RESID 189 (L): N 118.748 118.748 121.991 -3.243 RESID 189 (L): C 175.673 175.673 175.126 0.547 RESID 189 (L): CA 53.331 53.331 53.473 -0.142 RESID 189 (L): CB 46.549 46.549 45.564 0.985 RESID 189 (L): H 6.944 6.944 8.081 -1.137 RESID 190 (D): N 125.657 125.657 121.637 4.020 RESID 190 (D): C 174.620 174.620 174.786 -0.166 RESID 190 (D): CA 53.305 53.305 53.907 -0.602 RESID 190 (D): CB 41.768 41.768 42.099 -0.331 RESID 190 (D): H 8.769 8.769 8.574 0.195 RESID 191 (F): N 122.948 122.948 122.571 0.377 RESID 191 (F): C 175.199 175.199 173.290 1.909 RESID 191 (F): CA 55.789 55.789 56.666 -0.877 RESID 191 (F): CB 42.202 42.202 42.199 0.003 RESID 191 (F): H 7.378 7.378 8.098 -0.720 RESID 192 (S): N 114.285 114.285 117.341 -3.056 RESID 192 (S): CA 58.019 58.019 57.308 0.711 RESID 192 (S): CB 63.378 63.378 62.384 0.994 RESID 192 (S): H 9.366 9.366 7.060 2.306 RESID 194 (G): C 176.915 176.915 174.190 2.725 RESID 194 (G): CA 45.261 45.261 44.773 0.488 RESID 195 (T): N 119.714 119.714 119.378 0.336 RESID 195 (T): C 175.659 175.659 175.392 0.267 RESID 195 (T): CA 64.790 64.790 63.356 1.434 RESID 195 (T): CB 69.236 69.236 69.787 -0.551 RESID 195 (T): H 12.200 12.200 7.945 4.255 RESID 196 (S): N 130.630 130.630 124.434 6.196 RESID 196 (S): C 172.867 172.867 175.401 -2.534 RESID 196 (S): CA 59.657 59.657 60.372 -0.715 RESID 196 (S): CB 68.024 68.024 61.774 6.250 RESID 196 (S): H 13.087 13.087 9.175 3.912 RESID 197 (G): N 112.205 112.205 113.847 -1.642 RESID 197 (G): C 173.096 173.096 174.268 -1.172 RESID 197 (G): CA 44.597 44.597 44.942 -0.345 RESID 197 (G): H 10.195 10.195 8.478 1.717 RESID 198 (S): N 115.961 115.961 118.928 -2.967 RESID 198 (S): CA 59.973 59.973 58.597 1.376 RESID 198 (S): CB 61.772 61.772 63.312 -1.540 RESID 198 (S): H 8.504 8.504 8.094 0.410 RESID 199 (P): C 174.036 174.036 176.203 -2.167 RESID 199 (P): CA 63.142 63.142 62.997 0.145 RESID 199 (P): CB 32.279 32.279 31.841 0.438 RESID 200 (I): N 119.711 119.711 126.703 -6.992 RESID 200 (I): C 176.606 176.606 175.513 1.093 RESID 200 (I): CA 60.377 60.377 61.808 -1.431 RESID 200 (I): CB 37.704 37.704 37.665 0.039 RESID 200 (I): H 8.400 8.400 8.086 0.314 RESID 201 (I): N 125.963 125.963 128.053 -2.090 RESID 201 (I): C 176.163 176.163 174.568 1.595 RESID 201 (I): CA 60.409 60.409 59.719 0.690 RESID 201 (I): CB 42.245 42.245 40.732 1.513 RESID 201 (I): H 9.846 9.846 8.804 1.042 RESID 202 (D): N 122.065 122.065 124.665 -2.600 RESID 202 (D): C 178.997 178.997 176.806 2.191 RESID 202 (D): CA 52.213 52.213 54.061 -1.848 RESID 202 (D): CB 42.720 42.720 43.390 -0.670 RESID 202 (D): H 8.865 8.865 8.621 0.244 RESID 203 (K): N 115.843 115.843 122.554 -6.711 RESID 203 (K): C 178.991 178.991 177.131 1.860 RESID 203 (K): CA 57.952 57.952 57.636 0.316 RESID 203 (K): CB 31.282 31.282 32.078 -0.796 RESID 203 (K): H 7.980 7.980 8.592 -0.612 RESID 204 (K): N 118.160 118.160 117.487 0.673 RESID 204 (K): C 177.772 177.772 176.489 1.283 RESID 204 (K): CA 55.695 55.695 55.858 -0.163 RESID 204 (K): CB 31.283 31.283 32.218 -0.935 RESID 204 (K): H 7.784 7.784 7.590 0.195 RESID 205 (G): N 109.443 109.443 108.464 0.979 RESID 205 (G): C 174.581 174.581 173.644 0.937 RESID 205 (G): CA 45.755 45.755 45.509 0.246 RESID 205 (G): H 8.726 8.726 7.754 0.972 RESID 206 (K): N 119.625 119.625 120.468 -0.843 RESID 206 (K): C 176.298 176.298 175.564 0.734 RESID 206 (K): CA 54.207 54.207 54.614 -0.407 RESID 206 (K): CB 31.130 31.130 34.088 -2.958 RESID 206 (K): H 8.510 8.510 7.368 1.142 RESID 207 (V): N 123.120 123.120 126.581 -3.461 RESID 207 (V): C 177.560 177.560 175.358 2.202 RESID 207 (V): CA 62.691 62.691 63.903 -1.212 RESID 207 (V): CB 30.300 30.300 33.123 -2.823 RESID 207 (V): H 9.106 9.106 8.932 0.174 RESID 208 (V): N 120.501 120.501 124.643 -4.142 RESID 208 (V): C 175.408 175.408 175.055 0.353 RESID 208 (V): CA 60.500 60.500 61.992 -1.492 RESID 208 (V): CB 30.010 30.010 34.155 -4.145 RESID 208 (V): H 9.038 9.038 8.956 0.082 RESID 209 (G): N 104.406 104.406 106.025 -1.619 RESID 209 (G): C 170.504 170.504 171.875 -1.371 RESID 209 (G): CA 45.074 45.074 45.740 -0.666 RESID 209 (G): H 7.552 7.552 7.937 -0.385 RESID 210 (L): N 116.749 116.749 118.980 -2.231 RESID 210 (L): C 176.866 176.866 175.508 1.358 RESID 210 (L): CA 53.477 53.477 53.167 0.310 RESID 210 (L): CB 44.237 44.237 46.158 -1.921 RESID 210 (L): H 9.315 9.315 8.177 1.138 RESID 211 (Y): N 121.034 121.034 122.433 -1.399 RESID 211 (Y): C 175.398 175.398 175.729 -0.331 RESID 211 (Y): CA 58.441 58.441 58.954 -0.513 RESID 211 (Y): CB 41.028 41.028 38.658 2.370 RESID 211 (Y): H 8.805 8.805 8.182 0.623 RESID 212 (G): N 112.831 112.831 115.853 -3.022 RESID 212 (G): C 172.822 172.822 172.038 0.784 RESID 212 (G): CA 46.525 46.525 44.106 2.418 RESID 212 (G): H 8.115 8.115 8.218 -0.103 RESID 213 (N): N 122.619 122.619 114.978 7.641 RESID 213 (N): C 174.870 174.870 174.567 0.303 RESID 213 (N): CA 52.940 52.940 52.229 0.711 RESID 213 (N): CB 40.948 40.948 40.928 0.020 RESID 213 (N): H 9.511 9.511 8.124 1.387 RESID 214 (G): N 112.816 112.816 107.583 5.233 RESID 214 (G): C 172.019 172.019 172.051 -0.032 RESID 214 (G): CA 46.870 46.870 45.590 1.280 RESID 214 (G): H 7.869 7.869 8.033 -0.164 RESID 215 (V): N 111.633 111.633 118.683 -7.050 RESID 215 (V): C 172.625 172.625 174.043 -1.418 RESID 215 (V): CA 58.982 58.982 60.680 -1.698 RESID 215 (V): CB 35.635 35.635 36.220 -0.585 RESID 215 (V): H 8.410 8.410 8.591 -0.181 RESID 216 (V): N 118.114 118.114 119.739 -1.625 RESID 216 (V): C 178.148 178.148 175.714 2.434 RESID 216 (V): CA 60.523 60.523 62.199 -1.676 RESID 216 (V): CB 32.628 32.628 30.275 2.353 RESID 216 (V): H 7.798 7.798 8.428 -0.630 RESID 217 (T): N 117.850 117.850 124.189 -6.339 RESID 217 (T): C 177.924 177.924 174.481 3.443 RESID 217 (T): CA 61.389 61.389 60.577 0.812 RESID 217 (T): CB 70.852 70.852 72.273 -1.421 RESID 217 (T): H 8.992 8.992 8.458 0.534 RESID 219 (S): N 111.213 111.213 114.090 -2.877 RESID 219 (S): C 175.554 175.554 174.848 0.706 RESID 219 (S): CA 58.476 58.476 58.252 0.224 RESID 219 (S): CB 63.385 63.385 66.078 -2.693 RESID 219 (S): H 7.938 7.938 8.156 -0.218 RESID 220 (G): N 110.719 110.719 109.049 1.670 RESID 220 (G): C 174.196 174.196 173.572 0.624 RESID 220 (G): CA 44.906 44.906 44.966 -0.060 RESID 220 (G): H 8.123 8.123 7.803 0.320 RESID 221 (A): N 123.931 123.931 122.853 1.078 RESID 221 (A): C 176.548 176.548 176.667 -0.119 RESID 221 (A): CA 51.770 51.770 51.048 0.722 RESID 221 (A): CB 18.488 18.488 20.678 -2.190 RESID 221 (A): H 7.268 7.268 7.667 -0.399 RESID 222 (Y): N 122.796 122.796 121.795 1.001 RESID 222 (Y): C 175.036 175.036 174.580 0.456 RESID 222 (Y): CA 58.043 58.043 58.364 -0.321 RESID 222 (Y): CB 39.754 39.754 37.458 2.296 RESID 222 (Y): H 8.162 8.162 8.554 -0.392 RESID 223 (V): N 125.985 125.985 127.174 -1.189 RESID 223 (V): C 175.171 175.171 175.448 -0.277 RESID 223 (V): CA 60.198 60.198 61.706 -1.508 RESID 223 (V): CB 33.258 33.258 32.931 0.327 RESID 223 (V): H 7.957 7.957 8.602 -0.645 RESID 224 (S): N 117.035 117.035 123.133 -6.098 RESID 224 (S): C 176.078 176.078 172.844 3.234 RESID 224 (S): CA 55.947 55.947 56.947 -1.000 RESID 224 (S): CB 66.563 66.563 67.141 -0.578 RESID 224 (S): H 8.507 8.507 8.638 -0.131 RESID 225 (A): N 129.675 129.675 123.728 5.947 RESID 225 (A): C 180.182 180.182 176.075 4.107 RESID 225 (A): CA 53.348 53.348 51.367 1.981 RESID 225 (A): CB 18.736 18.736 20.078 -1.342 RESID 225 (A): H 9.539 9.539 8.604 0.935 RESID 226 (I): N 122.435 122.435 118.114 4.321 RESID 226 (I): C 174.938 174.938 174.811 0.127 RESID 226 (I): CA 62.123 62.123 60.411 1.712 RESID 226 (I): CB 35.317 35.317 40.556 -5.239 RESID 226 (I): H 7.868 7.868 7.849 0.019 RESID 227 (A): N 130.323 130.323 131.188 -0.865 RESID 227 (A): C 175.445 175.445 175.945 -0.500 RESID 227 (A): CA 53.407 53.407 50.456 2.951 RESID 227 (A): CB 20.555 20.555 20.334 0.221 RESID 227 (A): H 7.464 7.464 8.632 -1.168 RESID 228 (Q): N 124.539 124.539 122.968 1.571 RESID 228 (Q): C 174.675 174.675 176.609 -1.934 RESID 228 (Q): CA 53.260 53.260 54.642 -1.382 RESID 228 (Q): CB 33.316 33.316 30.836 2.480 RESID 228 (Q): H 8.308 8.308 8.617 -0.309 RESID 229 (T): N 118.345 118.345 118.059 0.286 RESID 229 (T): C 172.612 172.612 174.325 -1.713 RESID 229 (T): CA 59.803 59.803 64.266 -4.463 RESID 229 (T): CB 70.192 70.192 68.423 1.769 RESID 229 (T): H 8.040 8.040 8.419 -0.379 RESID 230 (E): N 121.363 121.363 125.005 -3.642 RESID 230 (E): C 176.736 176.736 175.975 0.761 RESID 230 (E): CA 57.048 57.048 56.105 0.943 RESID 230 (E): CB 29.811 29.811 31.042 -1.231 RESID 230 (E): H 7.787 7.787 8.741 -0.954 RESID 231 (K): N 122.827 122.827 118.824 4.003 RESID 231 (K): C 177.532 177.532 176.248 1.284 RESID 231 (K): CA 56.806 56.806 55.645 1.161 RESID 231 (K): CB 32.285 32.285 32.911 -0.626 RESID 231 (K): H 8.340 8.340 7.635 0.705 RESID 232 (S): N 120.023 120.023 114.966 5.057 RESID 232 (S): C 175.224 175.224 174.846 0.378 RESID 232 (S): CA 58.221 58.221 57.885 0.336 RESID 232 (S): CB 63.872 63.872 63.198 0.674 RESID 232 (S): H 8.784 8.784 7.567 1.217 RESID 233 (I): N 123.262 123.262 125.739 -2.477 RESID 233 (I): C 176.907 176.907 176.627 0.280 RESID 233 (I): CA 61.030 61.030 61.285 -0.255 RESID 233 (I): CB 38.409 38.409 37.816 0.593 RESID 233 (I): H 8.299 8.299 8.645 -0.346 RESID 234 (E): N 124.479 124.479 120.244 4.235 RESID 234 (E): C 176.583 176.583 176.409 0.174 RESID 234 (E): CA 56.342 56.342 59.181 -2.839 RESID 234 (E): CB 30.060 30.060 27.515 2.545 RESID 234 (E): H 8.386 8.386 8.642 -0.256 RESID 235 (D): N 121.753 121.753 121.367 0.386 RESID 235 (D): C 176.217 176.217 175.356 0.861 RESID 235 (D): CA 54.345 54.345 53.567 0.778 RESID 235 (D): CB 41.157 41.157 41.883 -0.726 RESID 235 (D): H 8.365 8.365 8.306 0.059 RESID 236 (N): N 119.728 119.728 120.846 -1.118 RESID 236 (N): C 173.890 173.890 174.052 -0.162 RESID 236 (N): CA 51.358 51.358 51.086 0.273 RESID 236 (N): CB 38.745 38.745 38.936 -0.191 RESID 236 (N): H 8.412 8.412 8.037 0.375 RESID 237 (P): C 177.574 177.574 175.823 1.751 RESID 237 (P): CA 63.402 63.402 62.537 0.865 RESID 237 (P): CB 31.773 31.773 30.971 0.802 RESID 238 (E): N 120.296 120.296 122.657 -2.361 RESID 238 (E): C 177.073 177.073 175.795 1.278 RESID 238 (E): CA 56.671 56.671 55.564 1.107 RESID 238 (E): CB 29.638 29.638 30.338 -0.700 RESID 238 (E): H 8.400 8.400 8.096 0.304 RESID 239 (I): N 121.545 121.545 126.699 -5.154 RESID 239 (I): C 175.973 175.973 176.217 -0.244 RESID 239 (I): CA 61.147 61.147 62.172 -1.025 RESID 239 (I): CB 38.523 38.523 38.818 -0.295 RESID 239 (I): H 8.029 8.029 8.736 -0.707 N HA C CA CB H RESID 3 (A): 0.348 ----- 2.697 0.339 -2.208 0.155 RESID 4 (A): 2.836 ----- 2.216 0.083 -0.946 -0.134 RESID 5 (D): 0.775 ----- 1.889 0.921 0.473 -0.024 RESID 6 (L): -2.014 ----- 0.349 -0.083 -0.605 -0.020 RESID 7 (E): -1.638 ----- 0.763 -0.664 1.693 0.650 RESID 8 (L): -7.120 ----- 1.802 -0.772 2.610 0.005 RESID 9 (E): -4.568 ----- -0.491 0.762 1.579 -0.073 RESID 10 (R): 6.397 ----- 1.076 2.355 -1.692 0.269 RESID 11 (A): 1.312 ----- 1.162 0.101 2.050 0.984 RESID 12 (A): -3.924 ----- 1.129 -0.139 2.784 -0.071 RESID 13 (D): 1.370 ----- 1.003 1.368 -2.322 0.102 RESID 14 (V): -0.314 ----- -0.337 -0.214 -0.967 0.326 RESID 15 (K): 0.956 ----- -1.101 0.167 -1.012 -0.603 RESID 16 (W): -1.762 ----- 0.668 -0.319 0.032 0.151 RESID 17 (E): 5.233 ----- 1.266 -1.611 -0.517 1.060 RESID 18 (D): 5.228 ----- 0.643 1.531 0.886 0.396 RESID 19 (Q): -0.718 ----- 0.376 0.898 1.454 0.718 RESID 20 (A): -1.220 ----- 0.855 0.345 1.351 -0.188 RESID 21 (E): -1.674 ----- -0.577 1.765 -1.093 0.180 RESID 22 (I): -4.730 ----- 1.895 -1.264 -0.142 -0.459 RESID 23 (S): -3.544 ----- 3.587 -0.800 0.135 0.037 RESID 24 (G): -3.426 ----- -0.736 -0.851 ----- 0.690 RESID 25 (S): -9.048 ----- -2.275 -1.210 -0.173 -0.766 RESID 26 (S): -7.082 ----- -0.945 -2.720 0.219 0.146 RESID 27 (P): ----- ----- -1.662 -1.188 0.159 ----- RESID 28 (I): -1.220 ----- 1.084 0.950 1.205 0.129 RESID 29 (L): -2.726 ----- 0.542 -0.116 -0.216 0.026 RESID 30 (S): 1.370 ----- ----- 1.072 -0.374 0.609 RESID 31 (I): -0.649 ----- 0.157 -1.274 1.407 -0.076 RESID 32 (T): -1.808 ----- -0.666 -0.225 1.917 0.516 RESID 33 (I): -2.348 ----- 1.555 -0.515 2.934 0.098 RESID 34 (S): 0.728 ----- 2.587 1.781 -1.125 0.752 RESID 35 (E): -4.880 ----- 1.502 1.997 -0.487 -0.255 RESID 36 (D): 2.475 ----- 1.430 -1.868 0.459 -0.754 RESID 37 (G): 1.945 ----- 1.765 1.510 ----- 0.201 RESID 38 (S): -1.953 ----- 0.664 1.701 -0.646 -0.116 RESID 39 (M): -2.429 ----- 0.223 -0.032 1.276 0.289 RESID 40 (S): -1.395 ----- 0.372 0.127 -0.918 -0.388 RESID 41 (I): 1.006 ----- 0.887 2.603 0.478 0.314 RESID 42 (K): 4.535 ----- 1.500 -2.058 1.733 0.109 RESID 46 (E): ----- ----- ----- ----- ----- 0.067 RESID 47 (E): -1.851 ----- 2.997 0.484 -1.614 -0.185 RESID 48 (Q): -3.114 ----- 2.403 0.045 -0.715 -0.144 RESID 49 (T): -3.267 ----- 1.138 -0.929 0.255 0.091 RESID 50 (L): -3.501 ----- 1.406 1.086 0.748 -0.289 RESID 51 (G): -0.314 ----- 0.812 0.035 ----- 0.483 RESID 54 (G): ----- ----- -0.187 -0.279 ----- ----- RESID 55 (S): -3.061 ----- -0.300 0.431 0.338 -0.090 RESID 56 (G): -1.334 ----- 1.555 0.934 ----- 0.349 RESID 59 (G): ----- ----- -1.042 -0.187 ----- ----- RESID 60 (E): 2.966 ----- 0.822 0.796 0.490 0.168 RESID 61 (F): -0.543 ----- -0.143 -1.390 -0.073 0.857 RESID 62 (A): -4.994 ----- 0.643 -0.557 2.094 -0.189 RESID 63 (G): -1.266 ----- -0.012 0.793 ----- -0.378 RESID 64 (V): -5.248 ----- 1.480 1.305 1.732 0.024 RESID 65 (L): 1.777 ----- 1.086 -1.664 0.028 0.741 RESID 66 (W): -2.781 ----- 0.915 1.764 -1.410 0.272 RESID 67 (D): -0.568 ----- 0.649 -0.949 1.806 -0.723 RESID 68 (V): -1.397 ----- 1.107 0.574 -0.920 0.409 RESID 69 (P): ----- ----- 0.388 -0.178 -0.638 ----- RESID 70 (S): -0.182 ----- -0.468 -0.265 0.622 0.477 RESID 73 (P): ----- ----- 1.627 -1.367 1.297 ----- RESID 74 (V): 0.301 ----- 0.740 -0.255 -0.469 0.021 RESID 75 (G): 2.285 ----- -0.590 -0.888 ----- -0.266 RESID 76 (K): 1.864 ----- 2.451 -0.281 -0.538 0.340 RESID 77 (A): 3.465 ----- 2.303 0.177 0.828 0.204 RESID 81 (D): 1.859 ----- 2.670 2.769 -2.014 -0.559 RESID 82 (G): -0.049 ----- -0.163 -0.589 ----- 0.174 RESID 83 (A): 0.135 ----- 1.788 -0.794 -0.460 1.281 RESID 84 (Y): -0.141 ----- -0.183 0.338 -0.051 0.525 RESID 85 (R): -5.194 ----- 0.362 -0.179 1.096 0.159 RESID 86 (I): -4.911 ----- 0.781 0.088 -0.217 0.297 RESID 87 (K): -0.265 ----- -0.105 0.541 0.094 0.699 RESID 88 (Q): -2.456 ----- 1.592 -1.008 3.666 0.703 RESID 89 (K): 1.418 ----- 0.643 2.826 -1.472 1.056 RESID 90 (G): 3.565 ----- 0.801 0.390 ----- -0.194 RESID 91 (I): -2.586 ----- 0.882 -3.637 2.017 -0.222 RESID 92 (L): -5.557 ----- 1.853 -0.940 -1.889 0.169 RESID 93 (G): 1.704 ----- 2.737 -0.502 ----- 0.244 RESID 94 (Y): 1.817 ----- 2.392 1.569 -1.389 0.447 RESID 95 (S): -1.591 ----- 1.164 0.505 -1.570 -0.246 RESID 96 (Q): 4.693 ----- ----- 0.535 -1.283 0.513 RESID 97 (I): 5.054 ----- -0.125 0.442 -1.567 0.279 RESID 98 (G): -0.960 ----- -0.524 0.125 ----- -0.307 RESID 99 (A): 1.989 ----- 0.641 -0.455 1.156 0.777 RESID 100 (G): -2.812 ----- 2.282 1.728 ----- 0.171 RESID 101 (V): -5.405 ----- 0.669 -1.213 1.893 0.005 RESID 102 (Y): 5.524 ----- 0.087 -2.076 1.962 1.118 RESID 103 (K): 5.626 ----- 0.012 0.222 0.702 0.392 RESID 104 (E): 4.147 ----- 1.358 -0.883 -0.390 0.052 RESID 105 (G): 0.693 ----- 0.445 0.558 ----- 0.008 RESID 106 (T): 6.211 ----- 0.680 0.721 0.047 -0.001 RESID 107 (F): -0.372 ----- -0.312 1.451 1.065 0.247 RESID 108 (H): -1.731 ----- 0.060 0.962 -0.582 -0.750 RESID 109 (T): 0.240 ----- 0.818 1.128 -2.524 0.224 RESID 110 (M): -3.742 ----- 0.756 1.983 1.628 0.415 RESID 111 (W): 0.141 ----- 1.009 -0.346 -3.138 -0.927 RESID 112 (H): -4.507 ----- -0.113 0.454 -0.020 1.008 RESID 113 (V): 5.443 ----- -0.664 0.913 -1.157 -0.283 RESID 114 (T): -12.447 ----- ----- 0.811 -1.081 -1.138 RESID 115 (R): -2.317 ----- 0.195 1.160 1.846 0.325 RESID 116 (G): -5.042 ----- -0.361 -0.363 ----- -0.974 RESID 117 (A): -0.397 ----- 2.685 1.746 -2.436 -0.259 RESID 118 (V): 1.223 ----- -0.724 -4.378 -0.870 0.039 RESID 119 (L): -5.801 ----- 0.341 -0.691 0.945 -0.575 RESID 120 (M): 0.691 -0.782 ----- ----- -22.026 -0.213 RESID 121 (H): -1.062 ----- 0.379 0.206 0.404 0.159 RESID 122 (K): -0.497 ----- 1.226 -0.401 -1.643 0.450 RESID 123 (G): 0.628 ----- 0.700 0.435 ----- 0.060 RESID 124 (K): -0.568 ----- -0.495 -0.028 -0.228 0.149 RESID 125 (R): -2.326 ----- 0.816 -0.400 0.662 -0.243 RESID 126 (I): 1.005 ----- 0.595 1.019 -0.517 0.852 RESID 127 (E): -2.980 ----- 1.111 1.287 0.542 -0.084 RESID 129 (S): ----- ----- 0.137 0.110 0.529 ----- RESID 130 (W): 0.226 ----- -0.582 0.828 -3.275 -0.220 RESID 131 (A): -3.866 ----- -0.088 -0.355 0.974 -1.218 RESID 132 (D): -9.187 ----- 0.592 -0.556 1.139 -1.356 RESID 133 (V): 2.501 ----- 0.473 0.500 -0.718 0.037 RESID 134 (K): 2.542 ----- 1.561 1.052 -0.592 -0.410 RESID 135 (K): -1.053 ----- 0.628 1.791 1.195 -0.214 RESID 136 (D): -1.510 ----- 0.650 -0.846 -2.296 0.158 RESID 137 (L): -1.487 ----- 0.297 0.404 -0.109 -0.643 RESID 138 (I): -3.023 ----- -1.143 -0.199 -0.267 -0.125 RESID 139 (S): 0.359 ----- 2.137 -0.143 1.658 1.219 RESID 140 (Y): -2.075 ----- 0.900 0.045 1.349 0.410 RESID 141 (G): -0.663 ----- -0.187 0.755 ----- -0.152 RESID 142 (G): 0.233 ----- 0.712 -0.954 ----- -0.281 RESID 143 (G): -0.307 ----- 0.192 1.528 ----- 0.708 RESID 144 (W): -3.599 ----- 5.164 2.649 0.876 -0.177 RESID 145 (K): 3.526 ----- 3.961 -0.287 1.073 4.567 RESID 146 (L): -6.162 ----- 1.747 0.823 -3.960 -1.910 RESID 147 (E): 3.518 ----- 1.439 -1.181 3.582 1.103 RESID 148 (G): 0.968 ----- 1.010 1.773 ----- -0.056 RESID 149 (E): 1.244 ----- 1.123 0.808 -1.756 0.413 RESID 150 (W): 0.883 ----- -0.307 1.115 -2.583 0.958 RESID 151 (K): 2.206 ----- -1.662 -0.654 -0.763 -0.479 RESID 152 (E): -2.950 ----- 0.935 0.349 -0.765 -0.880 RESID 153 (G): 1.401 ----- 0.639 -0.014 ----- -0.757 RESID 154 (E): -2.718 ----- 1.765 1.954 -0.045 0.291 RESID 155 (E): ----- ----- 0.944 1.303 2.195 ----- RESID 156 (V): -13.872 ----- -0.070 -2.727 2.794 0.312 RESID 157 (Q): -4.942 ----- 1.370 0.232 -0.467 0.614 RESID 158 (V): -3.270 ----- 0.426 0.578 -0.129 0.121 RESID 159 (L): 0.707 ----- -1.917 -0.530 -1.209 0.243 RESID 160 (A): -4.909 ----- 2.141 1.324 -2.298 -0.602 RESID 161 (L): 2.472 ----- -0.988 -1.705 -1.683 -0.182 RESID 162 (E): -4.016 ----- 1.747 0.995 -0.298 0.190 RESID 163 (P): ----- ----- 1.187 0.120 -0.257 ----- RESID 164 (G): -0.463 ----- 0.143 0.608 ----- 0.273 RESID 165 (K): -1.068 ----- 2.201 -0.891 -0.071 -0.165 RESID 166 (N): 1.118 ----- 0.619 0.761 -1.647 0.388 RESID 167 (P): ----- ----- -0.977 0.852 -1.011 ----- RESID 168 (R): -1.826 ----- -2.291 0.715 1.241 -0.610 RESID 169 (A): -3.356 ----- 1.467 -0.627 0.498 -0.323 RESID 170 (V): -3.767 ----- -1.166 0.220 1.134 0.039 RESID 171 (Q): 1.030 ----- -1.056 -1.715 1.666 0.779 RESID 172 (T): 3.307 ----- -1.435 0.313 -0.775 0.213 RESID 173 (K): 1.131 ----- -0.473 -1.399 -0.794 0.062 RESID 174 (P): ----- ----- 2.422 ----- ----- ----- RESID 175 (G): -2.801 ----- 0.812 -0.128 ----- 0.685 RESID 176 (L): -0.602 ----- 0.838 0.032 -0.223 0.352 RESID 177 (F): -1.993 ----- 0.329 -1.708 -0.442 1.183 RESID 178 (K): -5.072 ----- 0.960 0.356 -0.015 1.051 RESID 179 (T): -6.535 ----- 1.942 -0.771 0.847 -0.180 RESID 180 (N): ----- ----- -0.118 0.304 -0.448 ----- RESID 181 (A): -0.267 ----- -0.441 -1.429 0.310 0.125 RESID 182 (G): 3.873 ----- 2.468 -0.336 ----- 0.138 RESID 183 (T): 1.261 ----- 0.596 1.457 1.132 0.460 RESID 184 (I): -3.899 ----- 0.475 0.452 1.613 0.530 RESID 185 (G): 2.047 ----- 0.139 2.554 ----- 0.525 RESID 186 (A): -4.238 ----- 1.614 -0.257 -1.708 -1.406 RESID 187 (V): -2.023 ----- 2.294 -2.989 -3.114 1.079 RESID 188 (S): 1.684 ----- 1.304 -2.935 -0.838 0.785 RESID 189 (L): -3.243 ----- 0.547 -0.142 0.985 -1.137 RESID 190 (D): 4.020 ----- -0.166 -0.602 -0.331 0.195 RESID 191 (F): 0.377 ----- 1.909 -0.877 0.003 -0.720 RESID 192 (S): -3.056 ----- ----- 0.711 0.994 2.306 RESID 194 (G): ----- ----- 2.725 0.488 ----- ----- RESID 195 (T): 0.336 ----- 0.267 1.434 -0.551 4.255 RESID 196 (S): 6.196 ----- -2.534 -0.715 6.250 3.912 RESID 197 (G): -1.642 ----- -1.172 -0.345 ----- 1.717 RESID 198 (S): -2.967 ----- ----- 1.376 -1.540 0.410 RESID 199 (P): ----- ----- -2.167 0.145 0.438 ----- RESID 200 (I): -6.992 ----- 1.093 -1.431 0.039 0.314 RESID 201 (I): -2.090 ----- 1.595 0.690 1.513 1.042 RESID 202 (D): -2.600 ----- 2.191 -1.848 -0.670 0.244 RESID 203 (K): -6.711 ----- 1.860 0.316 -0.796 -0.612 RESID 204 (K): 0.673 ----- 1.283 -0.163 -0.935 0.195 RESID 205 (G): 0.979 ----- 0.937 0.246 ----- 0.972 RESID 206 (K): -0.843 ----- 0.734 -0.407 -2.958 1.142 RESID 207 (V): -3.461 ----- 2.202 -1.212 -2.823 0.174 RESID 208 (V): -4.142 ----- 0.353 -1.492 -4.145 0.082 RESID 209 (G): -1.619 ----- -1.371 -0.666 ----- -0.385 RESID 210 (L): -2.231 ----- 1.358 0.310 -1.921 1.138 RESID 211 (Y): -1.399 ----- -0.331 -0.513 2.370 0.623 RESID 212 (G): -3.022 ----- 0.784 2.418 ----- -0.103 RESID 213 (N): 7.641 ----- 0.303 0.711 0.020 1.387 RESID 214 (G): 5.233 ----- -0.032 1.280 ----- -0.164 RESID 215 (V): -7.050 ----- -1.418 -1.698 -0.585 -0.181 RESID 216 (V): -1.625 ----- 2.434 -1.676 2.353 -0.630 RESID 217 (T): -6.339 ----- 3.443 0.812 -1.421 0.534 RESID 219 (S): -2.877 ----- 0.706 0.224 -2.693 -0.218 RESID 220 (G): 1.670 ----- 0.624 -0.060 ----- 0.320 RESID 221 (A): 1.078 ----- -0.119 0.722 -2.190 -0.399 RESID 222 (Y): 1.001 ----- 0.456 -0.321 2.296 -0.392 RESID 223 (V): -1.189 ----- -0.277 -1.508 0.327 -0.645 RESID 224 (S): -6.098 ----- 3.234 -1.000 -0.578 -0.131 RESID 225 (A): 5.947 ----- 4.107 1.981 -1.342 0.935 RESID 226 (I): 4.321 ----- 0.127 1.712 -5.239 0.019 RESID 227 (A): -0.865 ----- -0.500 2.951 0.221 -1.168 RESID 228 (Q): 1.571 ----- -1.934 -1.382 2.480 -0.309 RESID 229 (T): 0.286 ----- -1.713 -4.463 1.769 -0.379 RESID 230 (E): -3.642 ----- 0.761 0.943 -1.231 -0.954 RESID 231 (K): 4.003 ----- 1.284 1.161 -0.626 0.705 RESID 232 (S): 5.057 ----- 0.378 0.336 0.674 1.217 RESID 233 (I): -2.477 ----- 0.280 -0.255 0.593 -0.346 RESID 234 (E): 4.235 ----- 0.174 -2.839 2.545 -0.256 RESID 235 (D): 0.386 ----- 0.861 0.778 -0.726 0.059 RESID 236 (N): -1.118 ----- -0.162 0.273 -0.191 0.375 RESID 237 (P): ----- ----- 1.751 0.865 0.802 ----- RESID 238 (E): -2.361 ----- 1.278 1.107 -0.700 0.304 RESID 239 (I): -5.154 ----- -0.244 -1.025 -0.295 -0.707 DATA CS_STAT_INFO N RMS: 3.539 ppm Count: 207 Average Difference: 0.867 +/- 3.439 ppm DATA CS_STAT_INFO HA RMS: 0.782 ppm Count: 1 Average Difference: 0.782 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.410 ppm Count: 216 Average Difference: -0.700 +/- 1.226 ppm DATA CS_STAT_INFO CA RMS: 1.240 ppm Count: 220 Average Difference: -0.060 +/- 1.242 ppm DATA CS_STAT_INFO CB RMS: 2.238 ppm Count: 189 Average Difference: 0.159 +/- 2.239 ppm DATA CS_STAT_INFO HN RMS: 0.787 ppm Count: 208 Average Difference: -0.171 +/- 0.770 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): C 174.818 174.818 172.821 1.997 RESID 2 (S): CA 58.418 58.418 58.425 -0.007 RESID 2 (S): CB 64.052 64.052 65.147 -1.095 RESID 3 (A): N 125.940 125.940 125.899 0.041 RESID 3 (A): C 177.844 177.844 176.031 1.813 RESID 3 (A): CA 52.489 52.489 52.992 -0.503 RESID 3 (A): CB 19.149 19.149 20.458 -1.309 RESID 3 (A): H 8.433 8.433 8.436 -0.003 RESID 4 (A): N 123.556 123.556 119.190 4.366 RESID 4 (A): C 177.920 177.920 175.823 2.097 RESID 4 (A): CA 52.100 52.100 52.316 -0.216 RESID 4 (A): CB 19.383 19.383 19.835 -0.452 RESID 4 (A): H 8.263 8.263 8.056 0.207 RESID 5 (D): N 120.523 120.523 116.982 3.541 RESID 5 (D): C 176.127 176.127 174.658 1.469 RESID 5 (D): CA 54.679 54.679 53.059 1.620 RESID 5 (D): CB 41.618 41.618 40.503 1.115 RESID 5 (D): H 8.261 8.261 8.127 0.134 RESID 6 (L): N 121.097 121.097 121.676 -0.579 RESID 6 (L): C 176.291 176.291 174.423 1.868 RESID 6 (L): CA 54.140 54.140 54.708 -0.568 RESID 6 (L): CB 43.298 43.298 44.612 -1.314 RESID 6 (L): H 8.283 8.283 7.918 0.365 RESID 7 (E): N 121.518 121.518 122.462 -0.944 RESID 7 (E): C 176.537 176.537 174.824 1.713 RESID 7 (E): CA 54.411 54.411 53.417 0.994 RESID 7 (E): CB 33.355 33.355 33.707 -0.352 RESID 7 (E): H 9.137 9.137 8.468 0.669 RESID 8 (L): N 117.214 117.214 123.175 -5.961 RESID 8 (L): C 178.166 178.166 176.398 1.768 RESID 8 (L): CA 53.556 53.556 53.997 -0.441 RESID 8 (L): CB 44.193 44.193 43.016 1.177 RESID 8 (L): H 8.295 8.295 8.100 0.195 RESID 9 (E): N 120.924 120.924 120.545 0.379 RESID 9 (E): C 175.277 175.277 175.407 -0.130 RESID 9 (E): CA 55.153 55.153 54.498 0.655 RESID 9 (E): CB 34.328 34.328 32.695 1.633 RESID 9 (E): H 8.667 8.667 8.354 0.313 RESID 10 (R): N 132.313 132.313 124.187 8.126 RESID 10 (R): C 175.970 175.970 175.607 0.363 RESID 10 (R): CA 59.205 59.205 56.359 2.846 RESID 10 (R): CB 28.592 28.592 28.553 0.039 RESID 10 (R): H 9.451 9.451 8.576 0.875 RESID 11 (A): N 126.988 126.988 127.651 -0.663 RESID 11 (A): C 177.051 177.051 176.372 0.679 RESID 11 (A): CA 52.299 52.299 53.266 -0.967 RESID 11 (A): CB 23.608 23.608 20.209 3.399 RESID 11 (A): H 9.053 9.053 8.521 0.532 RESID 12 (A): N 116.145 116.145 119.278 -3.133 RESID 12 (A): C 175.963 175.963 174.924 1.039 RESID 12 (A): CA 51.944 51.944 50.994 0.950 RESID 12 (A): CB 22.415 22.415 20.863 1.552 RESID 12 (A): H 7.662 7.662 7.659 0.003 RESID 13 (D): N 119.698 119.698 118.978 0.720 RESID 13 (D): C 176.304 176.304 175.922 0.382 RESID 13 (D): CA 54.141 54.141 53.536 0.605 RESID 13 (D): CB 41.541 41.541 43.511 -1.970 RESID 13 (D): H 8.554 8.554 8.396 0.158 RESID 14 (V): N 121.604 121.604 120.938 0.666 RESID 14 (V): C 174.782 174.782 175.069 -0.287 RESID 14 (V): CA 63.357 63.357 63.323 0.034 RESID 14 (V): CB 29.899 29.899 31.324 -1.425 RESID 14 (V): H 8.957 8.957 8.509 0.448 RESID 15 (K): N 124.201 124.201 127.555 -3.354 RESID 15 (K): C 173.508 173.508 174.250 -0.742 RESID 15 (K): CA 54.779 54.779 55.433 -0.654 RESID 15 (K): CB 34.011 34.011 35.663 -1.652 RESID 15 (K): H 6.963 6.963 8.128 -1.165 RESID 16 (W): N 123.000 123.000 125.770 -2.770 RESID 16 (W): C 176.334 176.334 175.034 1.300 RESID 16 (W): CA 57.322 57.322 56.144 1.178 RESID 16 (W): CB 29.141 29.141 30.192 -1.051 RESID 16 (W): H 8.820 8.820 8.844 -0.024 RESID 17 (E): N 132.074 132.074 127.072 5.002 RESID 17 (E): C 176.750 176.750 176.311 0.439 RESID 17 (E): CA 54.573 54.573 55.371 -0.798 RESID 17 (E): CB 30.077 30.077 30.786 -0.709 RESID 17 (E): H 9.214 9.214 8.468 0.746 RESID 18 (D): N 126.592 126.592 121.460 5.132 RESID 18 (D): C 177.312 177.312 176.412 0.900 RESID 18 (D): CA 56.970 56.970 55.161 1.809 RESID 18 (D): CB 41.184 41.184 40.326 0.858 RESID 18 (D): H 8.734 8.734 8.443 0.291 RESID 19 (Q): N 117.887 117.887 118.036 -0.149 RESID 19 (Q): C 175.210 175.210 175.210 0.000 RESID 19 (Q): CA 55.079 55.079 55.537 -0.458 RESID 19 (Q): CB 27.577 27.577 27.682 -0.105 RESID 19 (Q): H 8.751 8.751 7.686 1.065 RESID 20 (A): N 123.133 123.133 122.524 0.609 RESID 20 (A): C 177.872 177.872 177.293 0.579 RESID 20 (A): CA 51.939 51.939 52.364 -0.425 RESID 20 (A): CB 20.176 20.176 17.953 2.223 RESID 20 (A): H 7.358 7.358 7.624 -0.266 RESID 21 (E): N 121.158 121.158 124.625 -3.467 RESID 21 (E): C 174.814 174.814 176.135 -1.321 RESID 21 (E): CA 56.439 56.439 55.869 0.570 RESID 21 (E): CB 30.540 30.540 30.458 0.082 RESID 21 (E): H 8.068 8.068 7.770 0.298 RESID 22 (I): N 123.532 123.532 127.958 -4.426 RESID 22 (I): C 177.749 177.749 175.989 1.760 RESID 22 (I): CA 59.762 59.762 62.315 -2.553 RESID 22 (I): CB 38.823 38.823 37.544 1.278 RESID 22 (I): H 8.253 8.253 8.573 -0.320 RESID 23 (S): N 120.415 120.415 123.037 -2.622 RESID 23 (S): C 178.931 178.931 172.936 5.995 RESID 23 (S): CA 57.297 57.297 56.865 0.432 RESID 23 (S): CB 65.028 65.028 66.556 -1.528 RESID 23 (S): H 8.826 8.826 8.771 0.055 RESID 24 (G): N 109.637 109.637 108.382 1.255 RESID 24 (G): C 173.968 173.968 174.580 -0.612 RESID 24 (G): CA 44.986 44.986 45.518 -0.532 RESID 24 (G): H 8.344 8.344 8.580 -0.236 RESID 25 (S): N 114.322 114.322 116.585 -2.263 RESID 25 (S): C 173.083 173.083 174.689 -1.606 RESID 25 (S): CA 57.817 57.817 58.597 -0.780 RESID 25 (S): CB 64.378 64.378 65.755 -1.377 RESID 25 (S): H 7.512 7.512 8.280 -0.768 RESID 26 (S): N 112.681 112.681 120.551 -7.870 RESID 26 (S): C 172.520 172.520 173.281 -0.761 RESID 26 (S): CA 54.532 54.532 57.018 -2.486 RESID 26 (S): CB 63.513 63.513 63.374 0.139 RESID 26 (S): H 8.390 8.390 8.184 0.206 RESID 27 (P): C 175.326 175.326 176.253 -0.927 RESID 27 (P): CA 62.891 62.891 62.225 0.666 RESID 27 (P): CB 32.122 32.122 32.413 -0.291 RESID 28 (I): N 117.805 117.805 119.203 -1.398 RESID 28 (I): C 176.830 176.830 176.363 0.467 RESID 28 (I): CA 60.928 60.928 60.525 0.403 RESID 28 (I): CB 38.464 38.464 36.446 2.018 RESID 28 (I): H 8.068 8.068 8.146 -0.078 RESID 29 (L): N 126.813 126.813 129.422 -2.609 RESID 29 (L): C 176.201 176.201 175.849 0.352 RESID 29 (L): CA 53.655 53.655 53.563 0.092 RESID 29 (L): CB 46.154 46.154 45.692 0.462 RESID 29 (L): H 8.740 8.740 8.050 0.690 RESID 30 (S): N 118.818 118.818 115.379 3.439 RESID 30 (S): CA 58.364 58.364 58.479 -0.115 RESID 30 (S): CB 63.522 63.522 64.391 -0.869 RESID 30 (S): H 8.920 8.920 8.446 0.474 RESID 31 (I): N 119.416 119.416 120.951 -1.535 RESID 31 (I): C 176.112 176.112 174.487 1.625 RESID 31 (I): CA 58.478 58.478 59.580 -1.102 RESID 31 (I): CB 42.961 42.961 42.101 0.860 RESID 31 (I): H 8.291 8.291 8.043 0.248 RESID 32 (T): N 115.858 115.858 121.885 -6.027 RESID 32 (T): C 173.764 173.764 173.442 0.322 RESID 32 (T): CA 60.786 60.786 62.152 -1.366 RESID 32 (T): CB 70.836 70.836 68.249 2.587 RESID 32 (T): H 8.908 8.908 8.264 0.644 RESID 33 (I): N 124.516 124.516 129.573 -5.057 RESID 33 (I): C 177.171 177.171 175.057 2.114 RESID 33 (I): CA 61.153 61.153 60.807 0.346 RESID 33 (I): CB 39.260 39.260 39.319 -0.059 RESID 33 (I): H 8.623 8.623 8.443 0.180 RESID 34 (S): N 123.627 123.627 123.554 0.073 RESID 34 (S): C 176.264 176.264 172.641 3.623 RESID 34 (S): CA 58.294 58.294 57.163 1.131 RESID 34 (S): CB 64.470 64.470 65.372 -0.902 RESID 34 (S): H 8.832 8.832 8.721 0.111 RESID 35 (E): N 119.589 119.589 123.904 -4.315 RESID 35 (E): C 176.550 176.550 176.371 0.179 RESID 35 (E): CA 59.132 59.132 58.224 0.909 RESID 35 (E): CB 28.634 28.634 30.165 -1.531 RESID 35 (E): H 8.838 8.838 8.686 0.152 RESID 36 (D): N 114.406 114.406 121.330 -6.924 RESID 36 (D): C 177.064 177.064 175.333 1.731 RESID 36 (D): CA 52.677 52.677 54.157 -1.480 RESID 36 (D): CB 39.890 39.890 40.291 -0.401 RESID 36 (D): H 7.709 7.709 8.769 -1.060 RESID 37 (G): N 107.447 107.447 105.139 2.308 RESID 37 (G): C 175.396 175.396 174.060 1.336 RESID 37 (G): CA 46.784 46.784 45.547 1.237 RESID 37 (G): H 8.064 8.064 8.228 -0.164 RESID 38 (S): N 116.895 116.895 115.113 1.782 RESID 38 (S): C 174.769 174.769 173.308 1.461 RESID 38 (S): CA 58.731 58.731 57.549 1.182 RESID 38 (S): CB 63.539 63.539 65.527 -1.988 RESID 38 (S): H 8.033 8.033 7.984 0.049 RESID 39 (M): N 125.939 125.939 119.577 6.362 RESID 39 (M): C 176.098 176.098 174.078 2.020 RESID 39 (M): CA 55.144 55.144 54.966 0.178 RESID 39 (M): CB 34.528 34.528 36.697 -2.169 RESID 39 (M): H 9.170 9.170 8.445 0.725 RESID 40 (S): N 114.565 114.565 115.044 -0.479 RESID 40 (S): C 173.430 173.430 172.056 1.374 RESID 40 (S): CA 57.071 57.071 57.669 -0.598 RESID 40 (S): CB 65.778 65.778 65.136 0.642 RESID 40 (S): H 8.443 8.443 8.913 -0.470 RESID 41 (I): N 124.144 124.144 122.172 1.972 RESID 41 (I): C 177.097 177.097 176.016 1.081 RESID 41 (I): CA 62.405 62.405 59.487 2.918 RESID 41 (I): CB 37.829 37.829 39.139 -1.310 RESID 41 (I): H 8.910 8.910 8.506 0.404 RESID 42 (K): N 129.562 129.562 127.544 2.018 RESID 42 (K): C 176.844 176.844 175.748 1.096 RESID 42 (K): CA 57.101 57.101 57.478 -0.377 RESID 42 (K): CB 32.713 32.713 31.022 1.691 RESID 42 (K): H 8.661 8.661 8.511 0.150 RESID 46 (E): H 8.296 8.296 8.490 -0.194 RESID 47 (E): N 122.151 122.151 125.911 -3.760 RESID 47 (E): C 177.260 177.260 174.951 2.309 RESID 47 (E): CA 56.772 56.772 56.850 -0.078 RESID 47 (E): CB 29.912 29.912 30.090 -0.178 RESID 47 (E): H 8.471 8.471 8.490 -0.019 RESID 48 (Q): N 121.644 121.644 124.782 -3.138 RESID 48 (Q): C 176.917 176.917 175.579 1.338 RESID 48 (Q): CA 55.839 55.839 55.358 0.481 RESID 48 (Q): CB 29.274 29.274 28.642 0.632 RESID 48 (Q): H 8.486 8.486 8.670 -0.184 RESID 49 (T): N 115.991 115.991 119.178 -3.187 RESID 49 (T): C 175.373 175.373 174.843 0.530 RESID 49 (T): CA 61.987 61.987 64.863 -2.876 RESID 49 (T): CB 69.915 69.915 69.513 0.402 RESID 49 (T): H 8.271 8.271 8.557 -0.286 RESID 50 (L): N 124.864 124.864 119.217 5.647 RESID 50 (L): C 178.744 178.744 175.111 3.633 RESID 50 (L): CA 55.600 55.600 54.951 0.649 RESID 50 (L): CB 41.789 41.789 43.706 -1.917 RESID 50 (L): H 8.387 8.387 7.810 0.577 RESID 51 (G): N 109.791 109.791 111.749 -1.958 RESID 51 (G): C 175.578 175.578 173.027 2.551 RESID 51 (G): CA 45.461 45.461 44.671 0.790 RESID 51 (G): H 8.442 8.442 8.497 -0.055 RESID 54 (G): C 175.240 175.240 173.703 1.537 RESID 54 (G): CA 44.919 44.919 44.330 0.589 RESID 55 (S): N 115.566 115.566 114.317 1.249 RESID 55 (S): C 176.034 176.034 175.039 0.995 RESID 55 (S): CA 58.579 58.579 59.215 -0.636 RESID 55 (S): CB 63.944 63.944 62.758 1.185 RESID 55 (S): H 8.364 8.364 8.857 -0.493 RESID 56 (G): N 110.809 110.809 105.229 5.580 RESID 56 (G): C 175.569 175.569 174.017 1.552 RESID 56 (G): CA 45.599 45.599 44.715 0.884 RESID 56 (G): H 8.533 8.533 7.962 0.571 RESID 59 (G): C 174.320 174.320 173.240 1.080 RESID 59 (G): CA 45.298 45.298 46.883 -1.585 RESID 60 (E): N 121.154 121.154 118.586 2.568 RESID 60 (E): C 177.130 177.130 175.875 1.255 RESID 60 (E): CA 56.817 56.817 56.910 -0.093 RESID 60 (E): CB 29.884 29.884 29.722 0.162 RESID 60 (E): H 8.309 8.309 7.920 0.389 RESID 61 (F): N 120.679 120.679 119.466 1.213 RESID 61 (F): C 176.283 176.283 175.939 0.344 RESID 61 (F): CA 57.649 57.649 58.568 -0.919 RESID 61 (F): CB 39.121 39.121 40.029 -0.908 RESID 61 (F): H 8.336 8.336 8.130 0.206 RESID 62 (A): N 126.042 126.042 121.371 4.671 RESID 62 (A): C 178.416 178.416 177.482 0.934 RESID 62 (A): CA 52.718 52.718 51.823 0.895 RESID 62 (A): CB 19.000 19.000 19.753 -0.753 RESID 62 (A): H 8.117 8.117 8.028 0.089 RESID 63 (G): N 107.177 107.177 108.771 -1.594 RESID 63 (G): C 174.354 174.354 174.221 0.133 RESID 63 (G): CA 45.255 45.255 44.633 0.622 RESID 63 (G): H 7.633 7.633 8.320 -0.687 RESID 64 (V): N 119.038 119.038 127.363 -8.325 RESID 64 (V): C 176.436 176.436 175.424 1.012 RESID 64 (V): CA 62.228 62.228 61.161 1.067 RESID 64 (V): CB 32.332 32.332 29.813 2.519 RESID 64 (V): H 7.828 7.828 7.802 0.026 RESID 65 (L): N 125.286 125.286 120.944 4.342 RESID 65 (L): C 177.003 177.003 176.748 0.255 RESID 65 (L): CA 54.757 54.757 55.337 -0.580 RESID 65 (L): CB 41.759 41.759 41.900 -0.141 RESID 65 (L): H 8.108 8.108 7.446 0.662 RESID 66 (W): N 121.659 121.659 123.668 -2.009 RESID 66 (W): C 176.126 176.126 177.120 -0.994 RESID 66 (W): CA 56.961 56.961 55.164 1.796 RESID 66 (W): CB 29.776 29.776 29.473 0.303 RESID 66 (W): H 7.952 7.952 7.964 -0.012 RESID 67 (D): N 121.666 121.666 122.559 -0.893 RESID 67 (D): C 176.127 176.127 174.894 1.233 RESID 67 (D): CA 54.200 54.200 54.357 -0.157 RESID 67 (D): CB 41.457 41.457 39.287 2.170 RESID 67 (D): H 8.266 8.266 8.902 -0.636 RESID 68 (V): N 121.036 121.036 122.880 -1.844 RESID 68 (V): C 175.255 175.255 174.855 0.400 RESID 68 (V): CA 59.916 59.916 58.429 1.487 RESID 68 (V): CB 32.229 32.229 32.577 -0.348 RESID 68 (V): H 7.954 7.954 7.862 0.092 RESID 69 (P): C 177.494 177.494 176.795 0.699 RESID 69 (P): CA 63.246 63.246 64.198 -0.952 RESID 69 (P): CB 31.634 31.634 32.683 -1.049 RESID 70 (S): N 117.420 117.420 113.757 3.663 RESID 70 (S): C 172.881 172.881 172.524 0.357 RESID 70 (S): CA 56.807 56.807 55.392 1.415 RESID 70 (S): CB 63.403 63.403 65.263 -1.860 RESID 70 (S): H 8.402 8.402 7.664 0.738 RESID 73 (P): C 177.762 177.762 175.941 1.821 RESID 73 (P): CA 63.000 63.000 62.363 0.637 RESID 73 (P): CB 31.595 31.595 33.106 -1.511 RESID 74 (V): N 119.837 119.837 118.115 1.722 RESID 74 (V): C 177.459 177.459 175.963 1.496 RESID 74 (V): CA 62.384 62.384 62.931 -0.548 RESID 74 (V): CB 32.410 32.410 32.450 -0.040 RESID 74 (V): H 8.187 8.187 8.240 -0.053 RESID 75 (G): N 112.072 112.072 109.889 2.183 RESID 75 (G): C 174.507 174.507 174.238 0.269 RESID 75 (G): CA 45.145 45.145 47.154 -2.009 RESID 75 (G): H 8.430 8.430 8.588 -0.158 RESID 76 (K): N 121.004 121.004 120.524 0.480 RESID 76 (K): C 177.041 177.041 175.686 1.355 RESID 76 (K): CA 56.142 56.142 56.389 -0.248 RESID 76 (K): CB 32.895 32.895 33.455 -0.560 RESID 76 (K): H 8.207 8.207 8.206 0.001 RESID 77 (A): N 124.982 124.982 123.494 1.488 RESID 77 (A): C 178.111 178.111 177.089 1.022 RESID 77 (A): CA 52.860 52.860 51.343 1.517 RESID 77 (A): CB 18.986 18.986 18.814 0.173 RESID 77 (A): H 8.431 8.431 8.044 0.387 RESID 81 (D): N 119.416 119.416 114.637 4.779 RESID 81 (D): C 177.906 177.906 175.733 2.173 RESID 81 (D): CA 55.828 55.828 55.157 0.671 RESID 81 (D): CB 40.359 40.359 40.625 -0.266 RESID 81 (D): H 7.783 7.783 7.660 0.123 RESID 82 (G): N 107.560 107.560 104.043 3.517 RESID 82 (G): C 172.007 172.007 172.634 -0.627 RESID 82 (G): CA 45.403 45.403 44.676 0.727 RESID 82 (G): H 8.798 8.798 8.442 0.356 RESID 83 (A): N 122.533 122.533 124.531 -1.998 RESID 83 (A): C 177.344 177.344 176.264 1.080 RESID 83 (A): CA 50.920 50.920 51.510 -0.590 RESID 83 (A): CB 19.604 19.604 19.457 0.147 RESID 83 (A): H 9.377 9.377 7.838 1.539 RESID 84 (Y): N 122.717 122.717 124.094 -1.377 RESID 84 (Y): C 175.579 175.579 176.125 -0.546 RESID 84 (Y): CA 57.131 57.131 57.225 -0.094 RESID 84 (Y): CB 42.788 42.788 41.297 1.491 RESID 84 (Y): H 9.506 9.506 8.978 0.528 RESID 85 (R): N 116.594 116.594 120.211 -3.617 RESID 85 (R): C 175.587 175.587 174.476 1.111 RESID 85 (R): CA 55.330 55.330 55.208 0.122 RESID 85 (R): CB 32.676 32.676 33.506 -0.830 RESID 85 (R): H 9.170 9.170 8.651 0.519 RESID 86 (I): N 121.076 121.076 128.625 -7.549 RESID 86 (I): C 176.096 176.096 174.885 1.211 RESID 86 (I): CA 61.131 61.131 61.023 0.108 RESID 86 (I): CB 38.654 38.654 38.412 0.242 RESID 86 (I): H 8.816 8.816 8.596 0.220 RESID 87 (K): N 126.301 126.301 126.988 -0.687 RESID 87 (K): C 174.688 174.688 175.193 -0.505 RESID 87 (K): CA 54.547 54.547 54.193 0.354 RESID 87 (K): CB 35.732 35.732 34.613 1.119 RESID 87 (K): H 9.562 9.562 8.609 0.953 RESID 88 (Q): N 121.343 121.343 123.231 -1.888 RESID 88 (Q): C 176.135 176.135 174.050 2.085 RESID 88 (Q): CA 54.389 54.389 55.240 -0.851 RESID 88 (Q): CB 32.781 32.781 29.119 3.662 RESID 88 (Q): H 9.180 9.180 8.559 0.621 RESID 89 (K): N 131.180 131.180 129.167 2.013 RESID 89 (K): C 176.300 176.300 175.626 0.674 RESID 89 (K): CA 57.509 57.509 54.770 2.739 RESID 89 (K): CB 32.282 32.282 34.401 -2.119 RESID 89 (K): H 9.184 9.184 8.157 1.027 RESID 90 (G): N 115.574 115.574 112.269 3.305 RESID 90 (G): C 175.100 175.100 175.073 0.027 RESID 90 (G): CA 44.353 44.353 44.228 0.124 RESID 90 (G): H 7.976 7.976 8.339 -0.363 RESID 91 (I): N 120.578 120.578 124.386 -3.808 RESID 91 (I): C 176.607 176.607 175.548 1.059 RESID 91 (I): CA 58.446 58.446 61.893 -3.447 RESID 91 (I): CB 37.677 37.677 35.992 1.685 RESID 91 (I): H 8.412 8.412 8.563 -0.151 RESID 92 (L): N 118.690 118.690 121.840 -3.150 RESID 92 (L): C 177.453 177.453 176.063 1.390 RESID 92 (L): CA 54.556 54.556 55.860 -1.304 RESID 92 (L): CB 41.478 41.478 43.361 -1.883 RESID 92 (L): H 8.300 8.300 8.475 -0.175 RESID 93 (G): N 107.203 107.203 106.427 0.776 RESID 93 (G): C 174.004 174.004 172.241 1.763 RESID 93 (G): CA 44.548 44.548 45.107 -0.559 RESID 93 (G): H 7.405 7.405 7.585 -0.180 RESID 94 (Y): N 120.715 120.715 120.002 0.713 RESID 94 (Y): C 177.338 177.338 175.594 1.744 RESID 94 (Y): CA 58.629 58.629 55.975 2.654 RESID 94 (Y): CB 40.670 40.670 40.736 -0.067 RESID 94 (Y): H 8.964 8.964 8.602 0.362 RESID 95 (S): N 115.389 115.389 117.006 -1.617 RESID 95 (S): C 174.208 174.208 173.084 1.124 RESID 95 (S): CA 57.526 57.526 57.593 -0.067 RESID 95 (S): CB 65.490 65.490 64.928 0.562 RESID 95 (S): H 8.603 8.603 8.828 -0.225 RESID 96 (Q): N 125.159 125.159 126.642 -1.483 RESID 96 (Q): CA 56.214 56.214 57.144 -0.930 RESID 96 (Q): CB 28.207 28.207 29.134 -0.927 RESID 96 (Q): H 9.368 9.368 8.871 0.497 RESID 97 (I): N 119.920 119.920 118.145 1.775 RESID 97 (I): C 175.406 175.406 175.189 0.217 RESID 97 (I): CA 60.743 60.743 60.971 -0.228 RESID 97 (I): CB 38.883 38.883 40.388 -1.505 RESID 97 (I): H 8.646 8.646 8.475 0.171 RESID 98 (G): N 107.772 107.772 108.491 -0.719 RESID 98 (G): C 171.754 171.754 172.299 -0.545 RESID 98 (G): CA 46.304 46.304 45.927 0.377 RESID 98 (G): H 7.696 7.696 7.853 -0.157 RESID 99 (A): N 123.594 123.594 121.606 1.988 RESID 99 (A): C 176.061 176.061 175.640 0.421 RESID 99 (A): CA 50.975 50.975 50.978 -0.003 RESID 99 (A): CB 23.502 23.502 22.045 1.457 RESID 99 (A): H 9.138 9.138 8.312 0.826 RESID 100 (G): N 104.159 104.159 106.392 -2.233 RESID 100 (G): C 173.928 173.928 172.282 1.646 RESID 100 (G): CA 46.905 46.905 45.995 0.910 RESID 100 (G): H 8.789 8.789 8.507 0.282 RESID 101 (V): N 115.725 115.725 123.919 -8.194 RESID 101 (V): C 175.575 175.575 174.067 1.508 RESID 101 (V): CA 59.960 59.960 60.596 -0.636 RESID 101 (V): CB 36.539 36.539 33.646 2.893 RESID 101 (V): H 8.390 8.390 8.549 -0.159 RESID 102 (Y): N 134.432 134.432 130.697 3.735 RESID 102 (Y): C 175.713 175.713 173.248 2.465 RESID 102 (Y): CA 57.449 57.449 56.949 0.500 RESID 102 (Y): CB 41.243 41.243 40.683 0.560 RESID 102 (Y): H 10.090 10.090 8.895 1.195 RESID 103 (K): N 127.768 127.768 125.795 1.973 RESID 103 (K): C 175.474 175.474 174.803 0.671 RESID 103 (K): CA 56.447 56.447 56.106 0.341 RESID 103 (K): CB 36.408 36.408 35.944 0.464 RESID 103 (K): H 8.975 8.975 7.906 1.069 RESID 104 (E): N 126.073 126.073 121.844 4.229 RESID 104 (E): C 177.314 177.314 175.975 1.339 RESID 104 (E): CA 56.763 56.763 57.207 -0.444 RESID 104 (E): CB 27.964 27.964 28.908 -0.944 RESID 104 (E): H 9.303 9.303 9.449 -0.146 RESID 105 (G): N 104.651 104.651 103.059 1.592 RESID 105 (G): C 174.420 174.420 173.341 1.079 RESID 105 (G): CA 45.847 45.847 45.249 0.598 RESID 105 (G): H 8.586 8.586 8.317 0.269 RESID 106 (T): N 117.019 117.019 113.575 3.444 RESID 106 (T): C 172.846 172.846 171.838 1.008 RESID 106 (T): CA 60.955 60.955 59.846 1.109 RESID 106 (T): CB 71.878 71.878 70.758 1.120 RESID 106 (T): H 7.478 7.478 7.017 0.461 RESID 107 (F): N 126.127 126.127 128.594 -2.467 RESID 107 (F): C 173.267 173.267 173.233 0.034 RESID 107 (F): CA 57.375 57.375 56.169 1.206 RESID 107 (F): CB 40.046 40.046 40.255 -0.209 RESID 107 (F): H 9.007 9.007 8.674 0.333 RESID 108 (H): N 126.799 126.799 125.304 1.495 RESID 108 (H): C 174.178 174.178 173.652 0.526 RESID 108 (H): CA 55.778 55.778 53.679 2.099 RESID 108 (H): CB 30.587 30.587 30.764 -0.177 RESID 108 (H): H 7.972 7.972 7.677 0.295 RESID 109 (T): N 116.641 116.641 114.603 2.038 RESID 109 (T): C 173.754 173.754 173.472 0.282 RESID 109 (T): CA 60.602 60.602 59.451 1.151 RESID 109 (T): CB 67.918 67.918 70.819 -2.901 RESID 109 (T): H 8.946 8.946 8.716 0.230 RESID 110 (M): N 116.709 116.709 120.595 -3.886 RESID 110 (M): C 177.998 177.998 177.345 0.653 RESID 110 (M): CA 55.200 55.200 57.430 -2.230 RESID 110 (M): CB 33.671 33.671 32.666 1.006 RESID 110 (M): H 8.638 8.638 8.787 -0.149 RESID 111 (W): N 125.294 125.294 125.225 0.069 RESID 111 (W): C 178.725 178.725 177.627 1.098 RESID 111 (W): CA 61.379 61.379 61.577 -0.198 RESID 111 (W): CB 27.279 27.279 30.320 -3.041 RESID 111 (W): H 7.426 7.426 8.689 -1.263 RESID 112 (H): N 111.409 111.409 117.407 -5.998 RESID 112 (H): C 175.936 175.936 176.080 -0.144 RESID 112 (H): CA 58.899 58.899 58.474 0.425 RESID 112 (H): CB 28.972 28.972 29.037 -0.065 RESID 112 (H): H 9.145 9.145 8.408 0.737 RESID 113 (V): N 119.200 119.200 112.676 6.524 RESID 113 (V): C 176.295 176.295 176.240 0.055 RESID 113 (V): CA 65.278 65.278 63.991 1.287 RESID 113 (V): CB 30.980 30.980 31.852 -0.872 RESID 113 (V): H 7.044 7.044 7.465 -0.421 RESID 114 (T): N 100.665 100.665 112.127 -11.462 RESID 114 (T): CA 60.972 60.972 60.085 0.887 RESID 114 (T): CB 69.811 69.811 71.017 -1.206 RESID 114 (T): H 6.258 6.258 7.405 -1.147 RESID 115 (R): N 120.963 120.963 123.964 -3.001 RESID 115 (R): C 176.193 176.193 176.185 0.008 RESID 115 (R): CA 56.335 56.335 53.454 2.881 RESID 115 (R): CB 31.507 31.507 30.326 1.181 RESID 115 (R): H 8.904 8.904 8.232 0.672 RESID 116 (G): N 100.910 100.910 104.837 -3.927 RESID 116 (G): C 173.731 173.731 173.632 0.099 RESID 116 (G): CA 44.962 44.962 44.689 0.273 RESID 116 (G): H 6.809 6.809 7.817 -1.008 RESID 117 (A): N 120.615 120.615 122.256 -1.641 RESID 117 (A): C 178.516 178.516 175.338 3.178 RESID 117 (A): CA 52.264 52.264 50.722 1.542 RESID 117 (A): CB 19.398 19.398 22.019 -2.621 RESID 117 (A): H 7.333 7.333 7.780 -0.447 RESID 118 (V): N 120.310 120.310 118.633 1.677 RESID 118 (V): C 174.718 174.718 175.318 -0.600 RESID 118 (V): CA 58.428 58.428 61.816 -3.388 RESID 118 (V): CB 31.917 31.917 33.030 -1.113 RESID 118 (V): H 8.421 8.421 7.934 0.487 RESID 119 (L): N 122.335 122.335 128.050 -5.715 RESID 119 (L): C 176.670 176.670 176.693 -0.023 RESID 119 (L): CA 52.937 52.937 54.052 -1.115 RESID 119 (L): CB 44.403 44.403 43.260 1.143 RESID 119 (L): H 7.921 7.921 8.476 -0.555 RESID 120 (M): N 116.682 116.682 114.677 2.005 RESID 120 (M): HA 4.313 4.313 5.114 -0.801 RESID 120 (M): CB 14.262 14.262 37.331 -23.069 RESID 120 (M): H 8.260 8.260 8.422 -0.162 RESID 121 (H): N 119.848 119.848 118.608 1.240 RESID 121 (H): C 175.263 175.263 174.348 0.915 RESID 121 (H): CA 56.430 56.430 56.442 -0.012 RESID 121 (H): CB 32.123 32.123 32.661 -0.538 RESID 121 (H): H 8.821 8.821 8.696 0.125 RESID 122 (K): N 128.348 128.348 127.685 0.663 RESID 122 (K): C 177.400 177.400 176.040 1.360 RESID 122 (K): CA 57.092 57.092 57.357 -0.265 RESID 122 (K): CB 29.525 29.525 31.408 -1.883 RESID 122 (K): H 9.511 9.511 8.635 0.876 RESID 123 (G): N 104.334 104.334 104.564 -0.230 RESID 123 (G): C 174.443 174.443 173.563 0.880 RESID 123 (G): CA 45.310 45.310 44.983 0.328 RESID 123 (G): H 8.780 8.780 8.274 0.506 RESID 124 (K): N 121.861 121.861 123.637 -1.776 RESID 124 (K): C 175.658 175.658 176.338 -0.680 RESID 124 (K): CA 55.025 55.025 55.743 -0.718 RESID 124 (K): CB 33.198 33.198 33.126 0.072 RESID 124 (K): H 7.884 7.884 7.704 0.180 RESID 125 (R): N 123.381 123.381 125.868 -2.487 RESID 125 (R): C 177.103 177.103 176.499 0.604 RESID 125 (R): CA 56.187 56.187 56.661 -0.474 RESID 125 (R): CB 31.811 31.811 30.663 1.148 RESID 125 (R): H 8.408 8.408 8.620 -0.212 RESID 126 (I): N 125.675 125.675 125.897 -0.222 RESID 126 (I): C 175.636 175.636 174.869 0.767 RESID 126 (I): CA 61.145 61.145 60.106 1.039 RESID 126 (I): CB 39.048 39.048 39.568 -0.520 RESID 126 (I): H 9.392 9.392 8.564 0.828 RESID 127 (E): N 125.106 125.106 127.619 -2.513 RESID 127 (E): C 175.572 175.572 174.764 0.808 RESID 127 (E): CA 54.564 54.564 53.724 0.840 RESID 127 (E): CB 29.392 29.392 29.250 0.142 RESID 127 (E): H 8.656 8.656 8.852 -0.196 RESID 129 (S): C 174.227 174.227 174.112 0.115 RESID 129 (S): CA 59.132 59.132 59.939 -0.807 RESID 129 (S): CB 65.312 65.312 64.288 1.024 RESID 130 (W): N 123.643 123.643 121.736 1.907 RESID 130 (W): C 173.323 173.323 173.544 -0.221 RESID 130 (W): CA 58.046 58.046 57.304 0.742 RESID 130 (W): CB 30.110 30.110 32.928 -2.818 RESID 130 (W): H 7.872 7.872 8.030 -0.158 RESID 131 (A): N 125.303 125.303 127.158 -1.855 RESID 131 (A): C 175.239 175.239 174.595 0.644 RESID 131 (A): CA 51.751 51.751 51.762 -0.011 RESID 131 (A): CB 22.736 22.736 21.425 1.311 RESID 131 (A): H 7.125 7.125 7.605 -0.480 RESID 132 (D): N 117.019 117.019 124.824 -7.805 RESID 132 (D): C 176.939 176.939 176.117 0.822 RESID 132 (D): CA 53.270 53.270 52.807 0.463 RESID 132 (D): CB 43.930 43.930 42.647 1.283 RESID 132 (D): H 7.478 7.478 8.793 -1.315 RESID 133 (V): N 125.305 125.305 123.676 1.629 RESID 133 (V): C 177.366 177.366 176.502 0.864 RESID 133 (V): CA 65.864 65.864 62.862 3.002 RESID 133 (V): CB 30.649 30.649 31.216 -0.567 RESID 133 (V): H 8.319 8.319 8.462 -0.143 RESID 134 (K): N 120.649 120.649 118.731 1.918 RESID 134 (K): C 178.941 178.941 178.160 0.781 RESID 134 (K): CA 59.541 59.541 57.772 1.769 RESID 134 (K): CB 31.672 31.672 32.365 -0.694 RESID 134 (K): H 7.707 7.707 7.725 -0.018 RESID 135 (K): N 115.496 115.496 117.166 -1.670 RESID 135 (K): C 176.980 176.980 176.353 0.627 RESID 135 (K): CA 57.092 57.092 56.190 0.902 RESID 135 (K): CB 33.285 33.285 32.737 0.548 RESID 135 (K): H 7.589 7.589 8.015 -0.426 RESID 136 (D): N 116.809 116.809 118.358 -1.549 RESID 136 (D): C 175.653 175.653 174.364 1.289 RESID 136 (D): CA 54.359 54.359 55.215 -0.856 RESID 136 (D): CB 37.604 37.604 39.544 -1.940 RESID 136 (D): H 7.989 7.989 8.350 -0.361 RESID 137 (L): N 117.085 117.085 119.546 -2.461 RESID 137 (L): C 175.118 175.118 174.837 0.281 RESID 137 (L): CA 54.467 54.467 53.878 0.589 RESID 137 (L): CB 46.512 46.512 45.978 0.534 RESID 137 (L): H 7.761 7.761 8.594 -0.833 RESID 138 (I): N 117.920 117.920 123.477 -5.557 RESID 138 (I): C 172.151 172.151 173.569 -1.418 RESID 138 (I): CA 60.392 60.392 59.219 1.173 RESID 138 (I): CB 41.626 41.626 41.373 0.253 RESID 138 (I): H 8.631 8.631 8.739 -0.108 RESID 139 (S): N 120.911 120.911 123.023 -2.112 RESID 139 (S): C 174.585 174.585 173.185 1.400 RESID 139 (S): CA 57.041 57.041 56.468 0.573 RESID 139 (S): CB 67.794 67.794 66.702 1.092 RESID 139 (S): H 10.014 10.014 8.976 1.038 RESID 140 (Y): N 120.343 120.343 121.784 -1.441 RESID 140 (Y): C 176.448 176.448 176.206 0.242 RESID 140 (Y): CA 57.366 57.366 57.314 0.052 RESID 140 (Y): CB 41.005 41.005 40.273 0.732 RESID 140 (Y): H 9.434 9.434 9.061 0.373 RESID 141 (G): N 112.307 112.307 112.674 -0.367 RESID 141 (G): C 173.853 173.853 173.771 0.082 RESID 141 (G): CA 46.067 46.067 45.447 0.620 RESID 141 (G): H 8.438 8.438 8.963 -0.525 RESID 142 (G): N 107.578 107.578 106.354 1.224 RESID 142 (G): C 173.376 173.376 172.904 0.472 RESID 142 (G): CA 44.472 44.472 45.124 -0.652 RESID 142 (G): H 7.476 7.476 7.853 -0.377 RESID 143 (G): N 105.755 105.755 106.575 -0.820 RESID 143 (G): C 173.011 173.011 173.834 -0.823 RESID 143 (G): CA 43.928 43.928 42.726 1.202 RESID 143 (G): H 8.367 8.367 8.018 0.349 RESID 144 (W): N 119.398 119.398 123.244 -3.846 RESID 144 (W): C 179.015 179.015 174.386 4.629 RESID 144 (W): CA 59.983 59.983 57.864 2.119 RESID 144 (W): CB 29.717 29.717 28.946 0.771 RESID 144 (W): H 8.013 8.013 8.550 -0.537 RESID 145 (K): N 127.239 127.239 127.891 -0.652 RESID 145 (K): C 177.583 177.583 173.880 3.703 RESID 145 (K): CA 54.198 54.198 55.342 -1.144 RESID 145 (K): CB 34.922 34.922 34.434 0.488 RESID 145 (K): H 11.388 11.388 7.222 4.166 RESID 146 (L): N 117.331 117.331 121.961 -4.630 RESID 146 (L): C 177.962 177.962 176.456 1.506 RESID 146 (L): CA 55.294 55.294 54.714 0.580 RESID 146 (L): CB 38.844 38.844 42.148 -3.304 RESID 146 (L): H 5.842 5.842 8.099 -2.257 RESID 147 (E): N 120.679 120.679 118.433 2.246 RESID 147 (E): C 177.813 177.813 176.565 1.248 RESID 147 (E): CA 56.067 56.067 57.587 -1.520 RESID 147 (E): CB 32.477 32.477 28.995 3.482 RESID 147 (E): H 9.137 9.137 8.237 0.900 RESID 148 (G): N 108.928 108.928 106.925 2.003 RESID 148 (G): C 173.596 173.596 172.809 0.787 RESID 148 (G): CA 46.572 46.572 44.761 1.811 RESID 148 (G): H 7.737 7.737 7.918 -0.181 RESID 149 (E): N 125.431 125.431 120.437 4.994 RESID 149 (E): C 176.088 176.088 175.464 0.624 RESID 149 (E): CA 54.544 54.544 54.250 0.294 RESID 149 (E): CB 32.087 32.087 33.730 -1.643 RESID 149 (E): H 8.778 8.778 7.977 0.801 RESID 150 (W): N 129.539 129.539 124.332 5.207 RESID 150 (W): C 175.394 175.394 175.842 -0.448 RESID 150 (W): CA 59.394 59.394 57.061 2.333 RESID 150 (W): CB 27.694 27.694 30.110 -2.416 RESID 150 (W): H 9.492 9.492 8.600 0.892 RESID 151 (K): N 130.080 130.080 129.538 0.542 RESID 151 (K): C 173.707 173.707 175.352 -1.645 RESID 151 (K): CA 53.896 53.896 55.140 -1.244 RESID 151 (K): CB 33.185 33.185 32.688 0.497 RESID 151 (K): H 7.342 7.342 8.407 -1.065 RESID 152 (E): N 121.134 121.134 126.978 -5.844 RESID 152 (E): C 177.820 177.820 176.147 1.673 RESID 152 (E): CA 57.624 57.624 56.437 1.187 RESID 152 (E): CB 28.808 28.808 28.079 0.729 RESID 152 (E): H 7.520 7.520 8.149 -0.629 RESID 153 (G): N 112.956 112.956 113.382 -0.426 RESID 153 (G): C 174.929 174.929 174.183 0.746 RESID 153 (G): CA 45.126 45.126 44.704 0.422 RESID 153 (G): H 7.877 7.877 8.181 -0.304 RESID 154 (E): N 119.757 119.757 120.632 -0.875 RESID 154 (E): C 178.104 178.104 176.019 2.085 RESID 154 (E): CA 56.330 56.330 54.089 2.241 RESID 154 (E): CB 30.049 30.049 31.147 -1.098 RESID 154 (E): H 7.888 7.888 7.931 -0.043 RESID 155 (E): C 176.332 176.332 176.429 -0.097 RESID 155 (E): CA 57.259 57.259 56.502 0.757 RESID 155 (E): CB 31.415 31.415 30.183 1.232 RESID 156 (V): N 109.669 109.669 117.267 -7.598 RESID 156 (V): C 175.639 175.639 175.305 0.334 RESID 156 (V): CA 58.758 58.758 61.234 -2.476 RESID 156 (V): CB 35.717 35.717 32.596 3.121 RESID 156 (V): H 8.815 8.815 8.347 0.468 RESID 157 (Q): N 116.392 116.392 124.314 -7.922 RESID 157 (Q): C 176.745 176.745 175.426 1.319 RESID 157 (Q): CA 53.863 53.863 53.341 0.522 RESID 157 (Q): CB 29.762 29.762 30.153 -0.391 RESID 157 (Q): H 9.084 9.084 8.523 0.561 RESID 158 (V): N 121.041 121.041 125.082 -4.041 RESID 158 (V): C 175.316 175.316 175.038 0.278 RESID 158 (V): CA 61.477 61.477 61.795 -0.318 RESID 158 (V): CB 31.391 31.391 31.960 -0.569 RESID 158 (V): H 8.896 8.896 8.974 -0.078 RESID 159 (L): N 131.624 131.624 130.664 0.960 RESID 159 (L): C 173.643 173.643 175.449 -1.806 RESID 159 (L): CA 53.179 53.179 53.776 -0.597 RESID 159 (L): CB 39.144 39.144 40.274 -1.130 RESID 159 (L): H 8.280 8.280 8.164 0.116 RESID 160 (A): N 123.063 123.063 127.517 -4.454 RESID 160 (A): C 179.069 179.069 176.103 2.966 RESID 160 (A): CA 52.516 52.516 51.188 1.328 RESID 160 (A): CB 16.726 16.726 20.156 -3.430 RESID 160 (A): H 7.798 7.798 8.567 -0.769 RESID 161 (L): N 129.664 129.664 125.845 3.819 RESID 161 (L): C 175.504 175.504 176.216 -0.712 RESID 161 (L): CA 52.168 52.168 53.752 -1.584 RESID 161 (L): CB 38.848 38.848 41.909 -3.061 RESID 161 (L): H 7.838 7.838 8.355 -0.517 RESID 162 (E): N 120.301 120.301 125.433 -5.132 RESID 162 (E): C 176.904 176.904 174.612 2.292 RESID 162 (E): CA 54.846 54.846 53.607 1.239 RESID 162 (E): CB 29.629 29.629 30.366 -0.738 RESID 162 (E): H 7.987 7.987 8.706 -0.719 RESID 163 (P): C 178.600 178.600 177.300 1.300 RESID 163 (P): CA 63.797 63.797 64.153 -0.355 RESID 163 (P): CB 31.636 31.636 31.516 0.120 RESID 164 (G): N 111.390 111.390 111.725 -0.335 RESID 164 (G): C 174.128 174.128 174.206 -0.078 RESID 164 (G): CA 45.905 45.905 44.912 0.993 RESID 164 (G): H 8.890 8.890 8.594 0.296 RESID 165 (K): N 118.153 118.153 121.196 -3.043 RESID 165 (K): C 177.003 177.003 175.630 1.373 RESID 165 (K): CA 53.747 53.747 54.484 -0.737 RESID 165 (K): CB 35.003 35.003 34.118 0.885 RESID 165 (K): H 7.748 7.748 8.067 -0.319 RESID 166 (N): N 120.270 120.270 119.418 0.852 RESID 166 (N): C 174.540 174.540 173.711 0.829 RESID 166 (N): CA 52.401 52.401 51.991 0.410 RESID 166 (N): CB 36.257 36.257 37.540 -1.283 RESID 166 (N): H 8.753 8.753 8.402 0.351 RESID 167 (P): C 175.435 175.435 176.340 -0.905 RESID 167 (P): CA 63.809 63.809 63.661 0.147 RESID 167 (P): CB 31.247 31.247 32.064 -0.817 RESID 168 (R): N 122.982 122.982 124.685 -1.703 RESID 168 (R): C 172.844 172.844 174.764 -1.920 RESID 168 (R): CA 55.388 55.388 53.447 1.941 RESID 168 (R): CB 33.399 33.399 30.853 2.546 RESID 168 (R): H 7.881 7.881 8.703 -0.822 RESID 169 (A): N 126.914 126.914 128.422 -1.508 RESID 169 (A): C 177.504 177.504 176.422 1.082 RESID 169 (A): CA 50.426 50.426 51.279 -0.853 RESID 169 (A): CB 19.823 19.823 20.429 -0.606 RESID 169 (A): H 8.492 8.492 8.717 -0.226 RESID 170 (V): N 122.053 122.053 123.679 -1.626 RESID 170 (V): C 174.560 174.560 174.924 -0.364 RESID 170 (V): CA 61.814 61.814 60.924 0.890 RESID 170 (V): CB 33.817 33.817 34.995 -1.177 RESID 170 (V): H 8.449 8.449 8.372 0.077 RESID 171 (Q): N 129.880 129.880 128.636 1.244 RESID 171 (Q): C 174.334 174.334 174.924 -0.590 RESID 171 (Q): CA 54.400 54.400 55.590 -1.190 RESID 171 (Q): CB 30.968 30.968 29.250 1.718 RESID 171 (Q): H 9.370 9.370 8.619 0.751 RESID 172 (T): N 117.396 117.396 124.903 -7.507 RESID 172 (T): C 171.373 171.373 173.472 -2.099 RESID 172 (T): CA 60.663 60.663 61.169 -0.506 RESID 172 (T): CB 70.489 70.489 71.671 -1.182 RESID 172 (T): H 9.106 9.106 9.034 0.072 RESID 173 (K): N 127.433 127.433 124.804 2.629 RESID 173 (K): C 174.147 174.147 174.907 -0.760 RESID 173 (K): CA 53.075 53.075 54.641 -1.566 RESID 173 (K): CB 32.211 32.211 31.879 0.332 RESID 173 (K): H 7.956 7.956 8.030 -0.074 RESID 174 (P): C 179.171 179.171 176.496 2.675 RESID 175 (G): N 107.331 107.331 111.117 -3.786 RESID 175 (G): C 173.176 173.176 172.103 1.073 RESID 175 (G): CA 43.346 43.346 44.317 -0.971 RESID 175 (G): H 8.669 8.669 8.061 0.608 RESID 176 (L): N 117.403 117.403 120.092 -2.689 RESID 176 (L): C 176.252 176.252 174.534 1.718 RESID 176 (L): CA 54.271 54.271 52.774 1.497 RESID 176 (L): CB 46.561 46.561 45.684 0.877 RESID 176 (L): H 8.561 8.561 7.904 0.657 RESID 177 (F): N 119.142 119.142 114.603 4.539 RESID 177 (F): C 176.576 176.576 174.317 2.259 RESID 177 (F): CA 53.325 53.325 54.960 -1.635 RESID 177 (F): CB 39.220 39.220 41.960 -2.740 RESID 177 (F): H 9.447 9.447 8.202 1.245 RESID 178 (K): N 122.467 122.467 123.740 -1.273 RESID 178 (K): C 177.014 177.014 175.807 1.207 RESID 178 (K): CA 55.933 55.933 55.749 0.184 RESID 178 (K): CB 31.850 31.850 33.508 -1.658 RESID 178 (K): H 9.252 9.252 8.705 0.547 RESID 179 (T): N 115.155 115.155 116.969 -1.814 RESID 179 (T): C 176.117 176.117 174.464 1.653 RESID 179 (T): CA 59.964 59.964 59.620 0.344 RESID 179 (T): CB 72.252 72.252 71.612 0.640 RESID 179 (T): H 8.049 8.049 8.172 -0.123 RESID 180 (N): C 176.004 176.004 176.778 -0.774 RESID 180 (N): CA 55.133 55.133 55.116 0.017 RESID 180 (N): CB 37.213 37.213 38.480 -1.267 RESID 181 (A): N 122.050 122.050 120.582 1.468 RESID 181 (A): C 177.328 177.328 177.411 -0.083 RESID 181 (A): CA 51.689 51.689 52.607 -0.918 RESID 181 (A): CB 19.432 19.432 19.246 0.186 RESID 181 (A): H 8.341 8.341 8.013 0.328 RESID 182 (G): N 107.872 107.872 104.415 3.457 RESID 182 (G): C 174.632 174.632 172.108 2.524 RESID 182 (G): CA 44.560 44.560 44.478 0.082 RESID 182 (G): H 7.488 7.488 7.450 0.038 RESID 183 (T): N 116.595 116.595 114.505 2.090 RESID 183 (T): C 175.185 175.185 174.794 0.391 RESID 183 (T): CA 61.589 61.589 62.324 -0.735 RESID 183 (T): CB 70.938 70.938 67.883 3.055 RESID 183 (T): H 8.703 8.703 8.314 0.389 RESID 184 (I): N 123.398 123.398 120.929 2.469 RESID 184 (I): C 175.703 175.703 174.521 1.182 RESID 184 (I): CA 60.054 60.054 59.858 0.196 RESID 184 (I): CB 42.659 42.659 39.774 2.885 RESID 184 (I): H 9.096 9.096 8.267 0.829 RESID 185 (G): N 111.487 111.487 112.614 -1.127 RESID 185 (G): C 172.577 172.577 172.486 0.091 RESID 185 (G): CA 46.608 46.608 44.340 2.268 RESID 185 (G): H 9.110 9.110 8.330 0.780 RESID 186 (A): N 123.555 123.555 121.777 1.778 RESID 186 (A): C 176.406 176.406 175.226 1.180 RESID 186 (A): CA 50.261 50.261 52.343 -2.082 RESID 186 (A): CB 19.975 19.975 21.048 -1.073 RESID 186 (A): H 7.027 7.027 8.058 -1.031 RESID 187 (V): N 116.461 116.461 120.693 -4.232 RESID 187 (V): C 175.719 175.719 173.077 2.642 RESID 187 (V): CA 59.099 59.099 61.321 -2.222 RESID 187 (V): CB 33.105 33.105 34.124 -1.020 RESID 187 (V): H 9.219 9.219 8.238 0.981 RESID 188 (S): N 127.219 127.219 124.839 2.380 RESID 188 (S): C 174.177 174.177 172.990 1.187 RESID 188 (S): CA 54.874 54.874 56.976 -2.102 RESID 188 (S): CB 62.360 62.360 64.347 -1.987 RESID 188 (S): H 9.724 9.724 7.988 1.736 RESID 189 (L): N 118.748 118.748 119.091 -0.343 RESID 189 (L): C 175.673 175.673 175.315 0.358 RESID 189 (L): CA 53.331 53.331 54.332 -1.001 RESID 189 (L): CB 46.549 46.549 45.150 1.399 RESID 189 (L): H 6.944 6.944 8.190 -1.246 RESID 190 (D): N 125.657 125.657 119.591 6.066 RESID 190 (D): C 174.620 174.620 174.778 -0.158 RESID 190 (D): CA 53.305 53.305 54.359 -1.054 RESID 190 (D): CB 41.768 41.768 42.185 -0.417 RESID 190 (D): H 8.769 8.769 8.435 0.334 RESID 191 (F): N 122.948 122.948 124.276 -1.328 RESID 191 (F): C 175.199 175.199 173.632 1.567 RESID 191 (F): CA 55.789 55.789 57.331 -1.542 RESID 191 (F): CB 42.202 42.202 42.180 0.022 RESID 191 (F): H 7.378 7.378 8.440 -1.062 RESID 192 (S): N 114.285 114.285 118.230 -3.945 RESID 192 (S): CA 58.019 58.019 57.389 0.630 RESID 192 (S): CB 63.378 63.378 62.395 0.983 RESID 192 (S): H 9.366 9.366 7.081 2.285 RESID 194 (G): C 176.915 176.915 174.261 2.654 RESID 194 (G): CA 45.261 45.261 44.782 0.479 RESID 195 (T): N 119.714 119.714 119.342 0.372 RESID 195 (T): C 175.659 175.659 175.162 0.497 RESID 195 (T): CA 64.790 64.790 63.268 1.522 RESID 195 (T): CB 69.236 69.236 69.950 -0.714 RESID 195 (T): H 12.200 12.200 7.853 4.348 RESID 196 (S): N 130.630 130.630 123.658 6.972 RESID 196 (S): C 172.867 172.867 175.347 -2.480 RESID 196 (S): CA 59.657 59.657 59.537 0.120 RESID 196 (S): CB 68.024 68.024 62.187 5.837 RESID 196 (S): H 13.087 13.087 9.133 3.954 RESID 197 (G): N 112.205 112.205 113.497 -1.292 RESID 197 (G): C 173.096 173.096 174.445 -1.349 RESID 197 (G): CA 44.597 44.597 45.206 -0.609 RESID 197 (G): H 10.195 10.195 8.417 1.778 RESID 198 (S): N 115.961 115.961 120.532 -4.571 RESID 198 (S): CA 59.973 59.973 58.494 1.479 RESID 198 (S): CB 61.772 61.772 62.837 -1.065 RESID 198 (S): H 8.504 8.504 8.266 0.238 RESID 199 (P): C 174.036 174.036 176.200 -2.164 RESID 199 (P): CA 63.142 63.142 62.769 0.373 RESID 199 (P): CB 32.279 32.279 32.554 -0.275 RESID 200 (I): N 119.711 119.711 116.093 3.618 RESID 200 (I): C 176.606 176.606 175.164 1.442 RESID 200 (I): CA 60.377 60.377 59.957 0.420 RESID 200 (I): CB 37.704 37.704 40.371 -2.667 RESID 200 (I): H 8.400 8.400 8.101 0.299 RESID 201 (I): N 125.963 125.963 125.053 0.910 RESID 201 (I): C 176.163 176.163 174.187 1.976 RESID 201 (I): CA 60.409 60.409 59.750 0.659 RESID 201 (I): CB 42.245 42.245 41.301 0.944 RESID 201 (I): H 9.846 9.846 8.822 1.024 RESID 202 (D): N 122.065 122.065 121.817 0.248 RESID 202 (D): C 178.997 178.997 177.604 1.393 RESID 202 (D): CA 52.213 52.213 53.507 -1.294 RESID 202 (D): CB 42.720 42.720 43.377 -0.657 RESID 202 (D): H 8.865 8.865 8.542 0.323 RESID 203 (K): N 115.843 115.843 123.137 -7.294 RESID 203 (K): C 178.991 178.991 177.467 1.524 RESID 203 (K): CA 57.952 57.952 58.074 -0.122 RESID 203 (K): CB 31.282 31.282 31.875 -0.593 RESID 203 (K): H 7.980 7.980 8.668 -0.688 RESID 204 (K): N 118.160 118.160 118.334 -0.174 RESID 204 (K): C 177.772 177.772 177.037 0.735 RESID 204 (K): CA 55.695 55.695 57.093 -1.398 RESID 204 (K): CB 31.283 31.283 33.010 -1.727 RESID 204 (K): H 7.784 7.784 7.883 -0.099 RESID 205 (G): N 109.443 109.443 106.346 3.097 RESID 205 (G): C 174.581 174.581 174.087 0.494 RESID 205 (G): CA 45.755 45.755 44.769 0.987 RESID 205 (G): H 8.726 8.726 7.626 1.100 RESID 206 (K): N 119.625 119.625 121.159 -1.534 RESID 206 (K): C 176.298 176.298 176.297 0.001 RESID 206 (K): CA 54.207 54.207 55.393 -1.186 RESID 206 (K): CB 31.130 31.130 33.235 -2.105 RESID 206 (K): H 8.510 8.510 7.995 0.515 RESID 207 (V): N 123.120 123.120 122.888 0.232 RESID 207 (V): C 177.560 177.560 176.087 1.473 RESID 207 (V): CA 62.691 62.691 64.219 -1.528 RESID 207 (V): CB 30.300 30.300 32.158 -1.858 RESID 207 (V): H 9.106 9.106 8.563 0.543 RESID 208 (V): N 120.501 120.501 122.580 -2.079 RESID 208 (V): C 175.408 175.408 176.013 -0.605 RESID 208 (V): CA 60.500 60.500 63.818 -3.318 RESID 208 (V): CB 30.010 30.010 33.045 -3.035 RESID 208 (V): H 9.038 9.038 8.658 0.380 RESID 209 (G): N 104.406 104.406 105.285 -0.879 RESID 209 (G): C 170.504 170.504 172.187 -1.683 RESID 209 (G): CA 45.074 45.074 46.154 -1.081 RESID 209 (G): H 7.552 7.552 7.974 -0.422 RESID 210 (L): N 116.749 116.749 121.340 -4.591 RESID 210 (L): C 176.866 176.866 174.199 2.667 RESID 210 (L): CA 53.477 53.477 54.090 -0.613 RESID 210 (L): CB 44.237 44.237 46.228 -1.991 RESID 210 (L): H 9.315 9.315 8.247 1.068 RESID 211 (Y): N 121.034 121.034 125.554 -4.520 RESID 211 (Y): C 175.398 175.398 174.725 0.673 RESID 211 (Y): CA 58.441 58.441 58.974 -0.533 RESID 211 (Y): CB 41.028 41.028 39.144 1.884 RESID 211 (Y): H 8.805 8.805 8.621 0.184 RESID 212 (G): N 112.831 112.831 114.900 -2.069 RESID 212 (G): C 172.822 172.822 173.830 -1.008 RESID 212 (G): CA 46.525 46.525 44.077 2.448 RESID 212 (G): H 8.115 8.115 7.683 0.432 RESID 213 (N): N 122.619 122.619 120.568 2.051 RESID 213 (N): C 174.870 174.870 175.572 -0.702 RESID 213 (N): CA 52.940 52.940 53.188 -0.248 RESID 213 (N): CB 40.948 40.948 37.064 3.884 RESID 213 (N): H 9.511 9.511 8.543 0.968 RESID 214 (G): N 112.816 112.816 111.260 1.556 RESID 214 (G): C 172.019 172.019 174.031 -2.012 RESID 214 (G): CA 46.870 46.870 45.083 1.787 RESID 214 (G): H 7.869 7.869 7.957 -0.088 RESID 215 (V): N 111.633 111.633 123.944 -12.311 RESID 215 (V): C 172.625 172.625 175.943 -3.318 RESID 215 (V): CA 58.982 58.982 61.668 -2.686 RESID 215 (V): CB 35.635 35.635 33.526 2.108 RESID 215 (V): H 8.410 8.410 7.953 0.457 RESID 216 (V): N 118.114 118.114 121.242 -3.128 RESID 216 (V): C 178.148 178.148 174.996 3.152 RESID 216 (V): CA 60.523 60.523 62.113 -1.590 RESID 216 (V): CB 32.628 32.628 30.011 2.618 RESID 216 (V): H 7.798 7.798 8.200 -0.402 RESID 217 (T): N 117.850 117.850 120.680 -2.830 RESID 217 (T): C 177.924 177.924 174.267 3.657 RESID 217 (T): CA 61.389 61.389 59.421 1.968 RESID 217 (T): CB 70.852 70.852 71.311 -0.459 RESID 217 (T): H 8.992 8.992 8.139 0.853 RESID 219 (S): N 111.213 111.213 113.414 -2.201 RESID 219 (S): C 175.554 175.554 175.377 0.177 RESID 219 (S): CA 58.476 58.476 58.435 0.041 RESID 219 (S): CB 63.385 63.385 66.479 -3.094 RESID 219 (S): H 7.938 7.938 8.233 -0.295 RESID 220 (G): N 110.719 110.719 108.815 1.904 RESID 220 (G): C 174.196 174.196 173.089 1.107 RESID 220 (G): CA 44.906 44.906 45.612 -0.706 RESID 220 (G): H 8.123 8.123 7.546 0.577 RESID 221 (A): N 123.931 123.931 124.238 -0.307 RESID 221 (A): C 176.548 176.548 176.851 -0.303 RESID 221 (A): CA 51.770 51.770 51.508 0.262 RESID 221 (A): CB 18.488 18.488 19.763 -1.275 RESID 221 (A): H 7.268 7.268 7.719 -0.451 RESID 222 (Y): N 122.796 122.796 125.175 -2.379 RESID 222 (Y): C 175.036 175.036 175.455 -0.419 RESID 222 (Y): CA 58.043 58.043 58.246 -0.203 RESID 222 (Y): CB 39.754 39.754 37.505 2.249 RESID 222 (Y): H 8.162 8.162 8.747 -0.585 RESID 223 (V): N 125.985 125.985 124.845 1.140 RESID 223 (V): C 175.171 175.171 174.633 0.538 RESID 223 (V): CA 60.198 60.198 60.884 -0.686 RESID 223 (V): CB 33.258 33.258 34.489 -1.231 RESID 223 (V): H 7.957 7.957 8.500 -0.543 RESID 224 (S): N 117.035 117.035 120.237 -3.202 RESID 224 (S): C 176.078 176.078 172.641 3.437 RESID 224 (S): CA 55.947 55.947 55.662 0.285 RESID 224 (S): CB 66.563 66.563 65.381 1.182 RESID 224 (S): H 8.507 8.507 8.898 -0.391 RESID 225 (A): N 129.675 129.675 126.694 2.981 RESID 225 (A): C 180.182 180.182 176.653 3.529 RESID 225 (A): CA 53.348 53.348 50.311 3.037 RESID 225 (A): CB 18.736 18.736 20.386 -1.650 RESID 225 (A): H 9.539 9.539 8.472 1.067 RESID 226 (I): N 122.435 122.435 124.747 -2.312 RESID 226 (I): C 174.938 174.938 175.880 -0.942 RESID 226 (I): CA 62.123 62.123 61.999 0.124 RESID 226 (I): CB 35.317 35.317 37.593 -2.276 RESID 226 (I): H 7.868 7.868 8.727 -0.859 RESID 227 (A): N 130.323 130.323 132.136 -1.813 RESID 227 (A): C 175.445 175.445 176.286 -0.841 RESID 227 (A): CA 53.407 53.407 51.239 2.168 RESID 227 (A): CB 20.555 20.555 19.079 1.476 RESID 227 (A): H 7.464 7.464 8.375 -0.911 RESID 228 (Q): N 124.539 124.539 123.073 1.466 RESID 228 (Q): C 174.675 174.675 175.720 -1.045 RESID 228 (Q): CA 53.260 53.260 54.161 -0.901 RESID 228 (Q): CB 33.316 33.316 30.164 3.152 RESID 228 (Q): H 8.308 8.308 8.307 0.001 RESID 229 (T): N 118.345 118.345 117.836 0.509 RESID 229 (T): C 172.612 172.612 174.254 -1.642 RESID 229 (T): CA 59.803 59.803 63.912 -4.109 RESID 229 (T): CB 70.192 70.192 68.488 1.704 RESID 229 (T): H 8.040 8.040 8.651 -0.611 RESID 230 (E): N 121.363 121.363 127.966 -6.603 RESID 230 (E): C 176.736 176.736 175.719 1.017 RESID 230 (E): CA 57.048 57.048 54.966 2.082 RESID 230 (E): CB 29.811 29.811 30.975 -1.164 RESID 230 (E): H 7.787 7.787 8.633 -0.846 RESID 231 (K): N 122.827 122.827 125.474 -2.647 RESID 231 (K): C 177.532 177.532 176.368 1.164 RESID 231 (K): CA 56.806 56.806 56.632 0.174 RESID 231 (K): CB 32.285 32.285 32.343 -0.058 RESID 231 (K): H 8.340 8.340 8.360 -0.020 RESID 232 (S): N 120.023 120.023 119.089 0.934 RESID 232 (S): C 175.224 175.224 173.609 1.615 RESID 232 (S): CA 58.221 58.221 58.065 0.156 RESID 232 (S): CB 63.872 63.872 62.011 1.861 RESID 232 (S): H 8.784 8.784 8.494 0.290 RESID 233 (I): N 123.262 123.262 125.498 -2.236 RESID 233 (I): C 176.907 176.907 174.726 2.181 RESID 233 (I): CA 61.030 61.030 61.047 -0.017 RESID 233 (I): CB 38.409 38.409 39.450 -1.041 RESID 233 (I): H 8.299 8.299 7.601 0.698 RESID 234 (E): N 124.479 124.479 127.992 -3.513 RESID 234 (E): C 176.583 176.583 175.791 0.792 RESID 234 (E): CA 56.342 56.342 55.931 0.411 RESID 234 (E): CB 30.060 30.060 28.750 1.310 RESID 234 (E): H 8.386 8.386 8.705 -0.319 RESID 235 (D): N 121.753 121.753 117.971 3.782 RESID 235 (D): C 176.217 176.217 176.545 -0.328 RESID 235 (D): CA 54.345 54.345 55.296 -0.951 RESID 235 (D): CB 41.157 41.157 40.666 0.491 RESID 235 (D): H 8.365 8.365 7.982 0.383 RESID 236 (N): N 119.728 119.728 119.609 0.119 RESID 236 (N): C 173.890 173.890 174.466 -0.576 RESID 236 (N): CA 51.358 51.358 51.518 -0.160 RESID 236 (N): CB 38.745 38.745 39.550 -0.805 RESID 236 (N): H 8.412 8.412 8.203 0.209 RESID 237 (P): C 177.574 177.574 176.620 0.954 RESID 237 (P): CA 63.402 63.402 64.231 -0.829 RESID 237 (P): CB 31.773 31.773 32.090 -0.317 RESID 238 (E): N 120.296 120.296 117.220 3.076 RESID 238 (E): C 177.073 177.073 174.560 2.513 RESID 238 (E): CA 56.671 56.671 55.639 1.032 RESID 238 (E): CB 29.638 29.638 32.445 -2.807 RESID 238 (E): H 8.400 8.400 7.913 0.487 RESID 239 (I): N 121.545 121.545 121.565 -0.020 RESID 239 (I): C 175.973 175.973 173.961 2.012 RESID 239 (I): CA 61.147 61.147 61.443 -0.296 RESID 239 (I): CB 38.523 38.523 37.956 0.567 RESID 239 (I): H 8.029 8.029 8.458 -0.429 N HA C CA CB H RESID 3 (A): 0.041 ----- 1.813 -0.503 -1.309 -0.003 RESID 4 (A): 4.366 ----- 2.097 -0.216 -0.452 0.207 RESID 5 (D): 3.541 ----- 1.469 1.620 1.115 0.134 RESID 6 (L): -0.579 ----- 1.868 -0.568 -1.314 0.365 RESID 7 (E): -0.944 ----- 1.713 0.994 -0.352 0.669 RESID 8 (L): -5.961 ----- 1.768 -0.441 1.177 0.195 RESID 9 (E): 0.379 ----- -0.130 0.655 1.633 0.313 RESID 10 (R): 8.126 ----- 0.363 2.846 0.039 0.875 RESID 11 (A): -0.663 ----- 0.679 -0.967 3.399 0.532 RESID 12 (A): -3.133 ----- 1.039 0.950 1.552 0.003 RESID 13 (D): 0.720 ----- 0.382 0.605 -1.970 0.158 RESID 14 (V): 0.666 ----- -0.287 0.034 -1.425 0.448 RESID 15 (K): -3.354 ----- -0.742 -0.654 -1.652 -1.165 RESID 16 (W): -2.770 ----- 1.300 1.178 -1.051 -0.024 RESID 17 (E): 5.002 ----- 0.439 -0.798 -0.709 0.746 RESID 18 (D): 5.132 ----- 0.900 1.809 0.858 0.291 RESID 19 (Q): -0.149 ----- 0.000 -0.458 -0.105 1.065 RESID 20 (A): 0.609 ----- 0.579 -0.425 2.223 -0.266 RESID 21 (E): -3.467 ----- -1.321 0.570 0.082 0.298 RESID 22 (I): -4.426 ----- 1.760 -2.553 1.278 -0.320 RESID 23 (S): -2.622 ----- 5.995 0.432 -1.528 0.055 RESID 24 (G): 1.255 ----- -0.612 -0.532 ----- -0.236 RESID 25 (S): -2.263 ----- -1.606 -0.780 -1.377 -0.768 RESID 26 (S): -7.870 ----- -0.761 -2.486 0.139 0.206 RESID 27 (P): ----- ----- -0.927 0.666 -0.291 ----- RESID 28 (I): -1.398 ----- 0.467 0.403 2.018 -0.078 RESID 29 (L): -2.609 ----- 0.352 0.092 0.462 0.690 RESID 30 (S): 3.439 ----- ----- -0.115 -0.869 0.474 RESID 31 (I): -1.535 ----- 1.625 -1.102 0.860 0.248 RESID 32 (T): -6.027 ----- 0.322 -1.366 2.587 0.644 RESID 33 (I): -5.057 ----- 2.114 0.346 -0.059 0.180 RESID 34 (S): 0.073 ----- 3.623 1.131 -0.902 0.111 RESID 35 (E): -4.315 ----- 0.179 0.909 -1.531 0.152 RESID 36 (D): -6.924 ----- 1.731 -1.480 -0.401 -1.060 RESID 37 (G): 2.308 ----- 1.336 1.237 ----- -0.164 RESID 38 (S): 1.782 ----- 1.461 1.182 -1.988 0.049 RESID 39 (M): 6.362 ----- 2.020 0.178 -2.169 0.725 RESID 40 (S): -0.479 ----- 1.374 -0.598 0.642 -0.470 RESID 41 (I): 1.972 ----- 1.081 2.918 -1.310 0.404 RESID 42 (K): 2.018 ----- 1.096 -0.377 1.691 0.150 RESID 46 (E): ----- ----- ----- ----- ----- -0.194 RESID 47 (E): -3.760 ----- 2.309 -0.078 -0.178 -0.019 RESID 48 (Q): -3.138 ----- 1.338 0.481 0.632 -0.184 RESID 49 (T): -3.187 ----- 0.530 -2.876 0.402 -0.286 RESID 50 (L): 5.647 ----- 3.633 0.649 -1.917 0.577 RESID 51 (G): -1.958 ----- 2.551 0.790 ----- -0.055 RESID 54 (G): ----- ----- 1.537 0.589 ----- ----- RESID 55 (S): 1.249 ----- 0.995 -0.636 1.185 -0.493 RESID 56 (G): 5.580 ----- 1.552 0.884 ----- 0.571 RESID 59 (G): ----- ----- 1.080 -1.585 ----- ----- RESID 60 (E): 2.568 ----- 1.255 -0.093 0.162 0.389 RESID 61 (F): 1.213 ----- 0.344 -0.919 -0.908 0.206 RESID 62 (A): 4.671 ----- 0.934 0.895 -0.753 0.089 RESID 63 (G): -1.594 ----- 0.133 0.622 ----- -0.687 RESID 64 (V): -8.325 ----- 1.012 1.067 2.519 0.026 RESID 65 (L): 4.342 ----- 0.255 -0.580 -0.141 0.662 RESID 66 (W): -2.009 ----- -0.994 1.796 0.303 -0.012 RESID 67 (D): -0.893 ----- 1.233 -0.157 2.170 -0.636 RESID 68 (V): -1.844 ----- 0.400 1.487 -0.348 0.092 RESID 69 (P): ----- ----- 0.699 -0.952 -1.049 ----- RESID 70 (S): 3.663 ----- 0.357 1.415 -1.860 0.738 RESID 73 (P): ----- ----- 1.821 0.637 -1.511 ----- RESID 74 (V): 1.722 ----- 1.496 -0.548 -0.040 -0.053 RESID 75 (G): 2.183 ----- 0.269 -2.009 ----- -0.158 RESID 76 (K): 0.480 ----- 1.355 -0.248 -0.560 0.001 RESID 77 (A): 1.488 ----- 1.022 1.517 0.173 0.387 RESID 81 (D): 4.779 ----- 2.173 0.671 -0.266 0.123 RESID 82 (G): 3.517 ----- -0.627 0.727 ----- 0.356 RESID 83 (A): -1.998 ----- 1.080 -0.590 0.147 1.539 RESID 84 (Y): -1.377 ----- -0.546 -0.094 1.491 0.528 RESID 85 (R): -3.617 ----- 1.111 0.122 -0.830 0.519 RESID 86 (I): -7.549 ----- 1.211 0.108 0.242 0.220 RESID 87 (K): -0.687 ----- -0.505 0.354 1.119 0.953 RESID 88 (Q): -1.888 ----- 2.085 -0.851 3.662 0.621 RESID 89 (K): 2.013 ----- 0.674 2.739 -2.119 1.027 RESID 90 (G): 3.305 ----- 0.027 0.124 ----- -0.363 RESID 91 (I): -3.808 ----- 1.059 -3.447 1.685 -0.151 RESID 92 (L): -3.150 ----- 1.390 -1.304 -1.883 -0.175 RESID 93 (G): 0.776 ----- 1.763 -0.559 ----- -0.180 RESID 94 (Y): 0.713 ----- 1.744 2.654 -0.067 0.362 RESID 95 (S): -1.617 ----- 1.124 -0.067 0.562 -0.225 RESID 96 (Q): -1.483 ----- ----- -0.930 -0.927 0.497 RESID 97 (I): 1.775 ----- 0.217 -0.228 -1.505 0.171 RESID 98 (G): -0.719 ----- -0.545 0.377 ----- -0.157 RESID 99 (A): 1.988 ----- 0.421 -0.003 1.457 0.826 RESID 100 (G): -2.233 ----- 1.646 0.910 ----- 0.282 RESID 101 (V): -8.194 ----- 1.508 -0.636 2.893 -0.159 RESID 102 (Y): 3.735 ----- 2.465 0.500 0.560 1.195 RESID 103 (K): 1.973 ----- 0.671 0.341 0.464 1.069 RESID 104 (E): 4.229 ----- 1.339 -0.444 -0.944 -0.146 RESID 105 (G): 1.592 ----- 1.079 0.598 ----- 0.269 RESID 106 (T): 3.444 ----- 1.008 1.109 1.120 0.461 RESID 107 (F): -2.467 ----- 0.034 1.206 -0.209 0.333 RESID 108 (H): 1.495 ----- 0.526 2.099 -0.177 0.295 RESID 109 (T): 2.038 ----- 0.282 1.151 -2.901 0.230 RESID 110 (M): -3.886 ----- 0.653 -2.230 1.006 -0.149 RESID 111 (W): 0.069 ----- 1.098 -0.198 -3.041 -1.263 RESID 112 (H): -5.998 ----- -0.144 0.425 -0.065 0.737 RESID 113 (V): 6.524 ----- 0.055 1.287 -0.872 -0.421 RESID 114 (T): -11.462 ----- ----- 0.887 -1.206 -1.147 RESID 115 (R): -3.001 ----- 0.008 2.881 1.181 0.672 RESID 116 (G): -3.927 ----- 0.099 0.273 ----- -1.008 RESID 117 (A): -1.641 ----- 3.178 1.542 -2.621 -0.447 RESID 118 (V): 1.677 ----- -0.600 -3.388 -1.113 0.487 RESID 119 (L): -5.715 ----- -0.023 -1.115 1.143 -0.555 RESID 120 (M): 2.005 -0.801 ----- ----- -23.069 -0.162 RESID 121 (H): 1.240 ----- 0.915 -0.012 -0.538 0.125 RESID 122 (K): 0.663 ----- 1.360 -0.265 -1.883 0.876 RESID 123 (G): -0.230 ----- 0.880 0.328 ----- 0.506 RESID 124 (K): -1.776 ----- -0.680 -0.718 0.072 0.180 RESID 125 (R): -2.487 ----- 0.604 -0.474 1.148 -0.212 RESID 126 (I): -0.222 ----- 0.767 1.039 -0.520 0.828 RESID 127 (E): -2.513 ----- 0.808 0.840 0.142 -0.196 RESID 129 (S): ----- ----- 0.115 -0.807 1.024 ----- RESID 130 (W): 1.907 ----- -0.221 0.742 -2.818 -0.158 RESID 131 (A): -1.855 ----- 0.644 -0.011 1.311 -0.480 RESID 132 (D): -7.805 ----- 0.822 0.463 1.283 -1.315 RESID 133 (V): 1.629 ----- 0.864 3.002 -0.567 -0.143 RESID 134 (K): 1.918 ----- 0.781 1.769 -0.694 -0.018 RESID 135 (K): -1.670 ----- 0.627 0.902 0.548 -0.426 RESID 136 (D): -1.549 ----- 1.289 -0.856 -1.940 -0.361 RESID 137 (L): -2.461 ----- 0.281 0.589 0.534 -0.833 RESID 138 (I): -5.557 ----- -1.418 1.173 0.253 -0.108 RESID 139 (S): -2.112 ----- 1.400 0.573 1.092 1.038 RESID 140 (Y): -1.441 ----- 0.242 0.052 0.732 0.373 RESID 141 (G): -0.367 ----- 0.082 0.620 ----- -0.525 RESID 142 (G): 1.224 ----- 0.472 -0.652 ----- -0.377 RESID 143 (G): -0.820 ----- -0.823 1.202 ----- 0.349 RESID 144 (W): -3.846 ----- 4.629 2.119 0.771 -0.537 RESID 145 (K): -0.652 ----- 3.703 -1.144 0.488 4.166 RESID 146 (L): -4.630 ----- 1.506 0.580 -3.304 -2.257 RESID 147 (E): 2.246 ----- 1.248 -1.520 3.482 0.900 RESID 148 (G): 2.003 ----- 0.787 1.811 ----- -0.181 RESID 149 (E): 4.994 ----- 0.624 0.294 -1.643 0.801 RESID 150 (W): 5.207 ----- -0.448 2.333 -2.416 0.892 RESID 151 (K): 0.542 ----- -1.645 -1.244 0.497 -1.065 RESID 152 (E): -5.844 ----- 1.673 1.187 0.729 -0.629 RESID 153 (G): -0.426 ----- 0.746 0.422 ----- -0.304 RESID 154 (E): -0.875 ----- 2.085 2.241 -1.098 -0.043 RESID 155 (E): ----- ----- -0.097 0.757 1.232 ----- RESID 156 (V): -7.598 ----- 0.334 -2.476 3.121 0.468 RESID 157 (Q): -7.922 ----- 1.319 0.522 -0.391 0.561 RESID 158 (V): -4.041 ----- 0.278 -0.318 -0.569 -0.078 RESID 159 (L): 0.960 ----- -1.806 -0.597 -1.130 0.116 RESID 160 (A): -4.454 ----- 2.966 1.328 -3.430 -0.769 RESID 161 (L): 3.819 ----- -0.712 -1.584 -3.061 -0.517 RESID 162 (E): -5.132 ----- 2.292 1.239 -0.738 -0.719 RESID 163 (P): ----- ----- 1.300 -0.355 0.120 ----- RESID 164 (G): -0.335 ----- -0.078 0.993 ----- 0.296 RESID 165 (K): -3.043 ----- 1.373 -0.737 0.885 -0.319 RESID 166 (N): 0.852 ----- 0.829 0.410 -1.283 0.351 RESID 167 (P): ----- ----- -0.905 0.147 -0.817 ----- RESID 168 (R): -1.703 ----- -1.920 1.941 2.546 -0.822 RESID 169 (A): -1.508 ----- 1.082 -0.853 -0.606 -0.226 RESID 170 (V): -1.626 ----- -0.364 0.890 -1.177 0.077 RESID 171 (Q): 1.244 ----- -0.590 -1.190 1.718 0.751 RESID 172 (T): -7.507 ----- -2.099 -0.506 -1.182 0.072 RESID 173 (K): 2.629 ----- -0.760 -1.566 0.332 -0.074 RESID 174 (P): ----- ----- 2.675 ----- ----- ----- RESID 175 (G): -3.786 ----- 1.073 -0.971 ----- 0.608 RESID 176 (L): -2.689 ----- 1.718 1.497 0.877 0.657 RESID 177 (F): 4.539 ----- 2.259 -1.635 -2.740 1.245 RESID 178 (K): -1.273 ----- 1.207 0.184 -1.658 0.547 RESID 179 (T): -1.814 ----- 1.653 0.344 0.640 -0.123 RESID 180 (N): ----- ----- -0.774 0.017 -1.267 ----- RESID 181 (A): 1.468 ----- -0.083 -0.918 0.186 0.328 RESID 182 (G): 3.457 ----- 2.524 0.082 ----- 0.038 RESID 183 (T): 2.090 ----- 0.391 -0.735 3.055 0.389 RESID 184 (I): 2.469 ----- 1.182 0.196 2.885 0.829 RESID 185 (G): -1.127 ----- 0.091 2.268 ----- 0.780 RESID 186 (A): 1.778 ----- 1.180 -2.082 -1.073 -1.031 RESID 187 (V): -4.232 ----- 2.642 -2.222 -1.020 0.981 RESID 188 (S): 2.380 ----- 1.187 -2.102 -1.987 1.736 RESID 189 (L): -0.343 ----- 0.358 -1.001 1.399 -1.246 RESID 190 (D): 6.066 ----- -0.158 -1.054 -0.417 0.334 RESID 191 (F): -1.328 ----- 1.567 -1.542 0.022 -1.062 RESID 192 (S): -3.945 ----- ----- 0.630 0.983 2.285 RESID 194 (G): ----- ----- 2.654 0.479 ----- ----- RESID 195 (T): 0.372 ----- 0.497 1.522 -0.714 4.348 RESID 196 (S): 6.972 ----- -2.480 0.120 5.837 3.954 RESID 197 (G): -1.292 ----- -1.349 -0.609 ----- 1.778 RESID 198 (S): -4.571 ----- ----- 1.479 -1.065 0.238 RESID 199 (P): ----- ----- -2.164 0.373 -0.275 ----- RESID 200 (I): 3.618 ----- 1.442 0.420 -2.667 0.299 RESID 201 (I): 0.910 ----- 1.976 0.659 0.944 1.024 RESID 202 (D): 0.248 ----- 1.393 -1.294 -0.657 0.323 RESID 203 (K): -7.294 ----- 1.524 -0.122 -0.593 -0.688 RESID 204 (K): -0.174 ----- 0.735 -1.398 -1.727 -0.099 RESID 205 (G): 3.097 ----- 0.494 0.987 ----- 1.100 RESID 206 (K): -1.534 ----- 0.001 -1.186 -2.105 0.515 RESID 207 (V): 0.232 ----- 1.473 -1.528 -1.858 0.543 RESID 208 (V): -2.079 ----- -0.605 -3.318 -3.035 0.380 RESID 209 (G): -0.879 ----- -1.683 -1.081 ----- -0.422 RESID 210 (L): -4.591 ----- 2.667 -0.613 -1.991 1.068 RESID 211 (Y): -4.520 ----- 0.673 -0.533 1.884 0.184 RESID 212 (G): -2.069 ----- -1.008 2.448 ----- 0.432 RESID 213 (N): 2.051 ----- -0.702 -0.248 3.884 0.968 RESID 214 (G): 1.556 ----- -2.012 1.787 ----- -0.088 RESID 215 (V): -12.311 ----- -3.318 -2.686 2.108 0.457 RESID 216 (V): -3.128 ----- 3.152 -1.590 2.618 -0.402 RESID 217 (T): -2.830 ----- 3.657 1.968 -0.459 0.853 RESID 219 (S): -2.201 ----- 0.177 0.041 -3.094 -0.295 RESID 220 (G): 1.904 ----- 1.107 -0.706 ----- 0.577 RESID 221 (A): -0.307 ----- -0.303 0.262 -1.275 -0.451 RESID 222 (Y): -2.379 ----- -0.419 -0.203 2.249 -0.585 RESID 223 (V): 1.140 ----- 0.538 -0.686 -1.231 -0.543 RESID 224 (S): -3.202 ----- 3.437 0.285 1.182 -0.391 RESID 225 (A): 2.981 ----- 3.529 3.037 -1.650 1.067 RESID 226 (I): -2.312 ----- -0.942 0.124 -2.276 -0.859 RESID 227 (A): -1.813 ----- -0.841 2.168 1.476 -0.911 RESID 228 (Q): 1.466 ----- -1.045 -0.901 3.152 0.001 RESID 229 (T): 0.509 ----- -1.642 -4.109 1.704 -0.611 RESID 230 (E): -6.603 ----- 1.017 2.082 -1.164 -0.846 RESID 231 (K): -2.647 ----- 1.164 0.174 -0.058 -0.020 RESID 232 (S): 0.934 ----- 1.615 0.156 1.861 0.290 RESID 233 (I): -2.236 ----- 2.181 -0.017 -1.041 0.698 RESID 234 (E): -3.513 ----- 0.792 0.411 1.310 -0.319 RESID 235 (D): 3.782 ----- -0.328 -0.951 0.491 0.383 RESID 236 (N): 0.119 ----- -0.576 -0.160 -0.805 0.209 RESID 237 (P): ----- ----- 0.954 -0.829 -0.317 ----- RESID 238 (E): 3.076 ----- 2.513 1.032 -2.807 0.487 RESID 239 (I): -0.020 ----- 2.012 -0.296 0.567 -0.429 DATA CS_STAT_INFO N RMS: 3.550 ppm Count: 207 Average Difference: 0.658 +/- 3.497 ppm DATA CS_STAT_INFO HA RMS: 0.801 ppm Count: 1 Average Difference: 0.801 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.510 ppm Count: 216 Average Difference: -0.760 +/- 1.308 ppm DATA CS_STAT_INFO CA RMS: 1.270 ppm Count: 220 Average Difference: -0.073 +/- 1.271 ppm DATA CS_STAT_INFO CB RMS: 2.320 ppm Count: 189 Average Difference: 0.203 +/- 2.318 ppm DATA CS_STAT_INFO HN RMS: 0.804 ppm Count: 208 Average Difference: -0.170 +/- 0.787 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): C 174.818 174.818 172.602 2.216 RESID 2 (S): CA 58.418 58.418 59.585 -1.167 RESID 2 (S): CB 64.052 64.052 63.493 0.559 RESID 3 (A): N 125.940 125.940 122.543 3.397 RESID 3 (A): C 177.844 177.844 174.772 3.072 RESID 3 (A): CA 52.489 52.489 52.117 0.372 RESID 3 (A): CB 19.149 19.149 19.873 -0.724 RESID 3 (A): H 8.433 8.433 7.598 0.835 RESID 4 (A): N 123.556 123.556 120.189 3.367 RESID 4 (A): C 177.920 177.920 176.121 1.799 RESID 4 (A): CA 52.100 52.100 52.258 -0.158 RESID 4 (A): CB 19.383 19.383 19.834 -0.451 RESID 4 (A): H 8.263 8.263 8.423 -0.160 RESID 5 (D): N 120.523 120.523 117.505 3.018 RESID 5 (D): C 176.127 176.127 176.090 0.037 RESID 5 (D): CA 54.679 54.679 54.588 0.091 RESID 5 (D): CB 41.618 41.618 44.009 -2.391 RESID 5 (D): H 8.261 8.261 7.988 0.273 RESID 6 (L): N 121.097 121.097 123.099 -2.002 RESID 6 (L): C 176.291 176.291 176.837 -0.546 RESID 6 (L): CA 54.140 54.140 54.828 -0.688 RESID 6 (L): CB 43.298 43.298 40.375 2.923 RESID 6 (L): H 8.283 8.283 7.376 0.907 RESID 7 (E): N 121.518 121.518 125.992 -4.474 RESID 7 (E): C 176.537 176.537 175.445 1.092 RESID 7 (E): CA 54.411 54.411 55.502 -1.091 RESID 7 (E): CB 33.355 33.355 31.926 1.429 RESID 7 (E): H 9.137 9.137 8.738 0.399 RESID 8 (L): N 117.214 117.214 126.925 -9.711 RESID 8 (L): C 178.166 178.166 175.913 2.253 RESID 8 (L): CA 53.556 53.556 55.028 -1.472 RESID 8 (L): CB 44.193 44.193 41.382 2.811 RESID 8 (L): H 8.295 8.295 8.332 -0.037 RESID 9 (E): N 120.924 120.924 125.075 -4.151 RESID 9 (E): C 175.277 175.277 174.820 0.457 RESID 9 (E): CA 55.153 55.153 54.265 0.888 RESID 9 (E): CB 34.328 34.328 33.240 1.088 RESID 9 (E): H 8.667 8.667 8.505 0.162 RESID 10 (R): N 132.313 132.313 127.868 4.445 RESID 10 (R): C 175.970 175.970 175.086 0.884 RESID 10 (R): CA 59.205 59.205 56.437 2.768 RESID 10 (R): CB 28.592 28.592 30.122 -1.530 RESID 10 (R): H 9.451 9.451 8.699 0.752 RESID 11 (A): N 126.988 126.988 127.669 -0.681 RESID 11 (A): C 177.051 177.051 175.885 1.166 RESID 11 (A): CA 52.299 52.299 52.683 -0.384 RESID 11 (A): CB 23.608 23.608 21.408 2.200 RESID 11 (A): H 9.053 9.053 8.335 0.718 RESID 12 (A): N 116.145 116.145 118.995 -2.850 RESID 12 (A): C 175.963 175.963 174.685 1.278 RESID 12 (A): CA 51.944 51.944 51.855 0.089 RESID 12 (A): CB 22.415 22.415 19.844 2.571 RESID 12 (A): H 7.662 7.662 7.754 -0.092 RESID 13 (D): N 119.698 119.698 118.860 0.838 RESID 13 (D): C 176.304 176.304 174.791 1.513 RESID 13 (D): CA 54.141 54.141 52.804 1.337 RESID 13 (D): CB 41.541 41.541 43.506 -1.965 RESID 13 (D): H 8.554 8.554 8.288 0.266 RESID 14 (V): N 121.604 121.604 120.087 1.517 RESID 14 (V): C 174.782 174.782 175.308 -0.526 RESID 14 (V): CA 63.357 63.357 63.257 0.100 RESID 14 (V): CB 29.899 29.899 31.001 -1.102 RESID 14 (V): H 8.957 8.957 8.451 0.506 RESID 15 (K): N 124.201 124.201 125.257 -1.056 RESID 15 (K): C 173.508 173.508 174.248 -0.740 RESID 15 (K): CA 54.779 54.779 54.748 0.031 RESID 15 (K): CB 34.011 34.011 34.525 -0.514 RESID 15 (K): H 6.963 6.963 7.785 -0.822 RESID 16 (W): N 123.000 123.000 124.962 -1.962 RESID 16 (W): C 176.334 176.334 175.196 1.138 RESID 16 (W): CA 57.322 57.322 56.452 0.870 RESID 16 (W): CB 29.141 29.141 29.513 -0.372 RESID 16 (W): H 8.820 8.820 8.676 0.144 RESID 17 (E): N 132.074 132.074 126.536 5.538 RESID 17 (E): C 176.750 176.750 176.434 0.316 RESID 17 (E): CA 54.573 54.573 56.438 -1.865 RESID 17 (E): CB 30.077 30.077 30.405 -0.328 RESID 17 (E): H 9.214 9.214 8.431 0.783 RESID 18 (D): N 126.592 126.592 121.031 5.561 RESID 18 (D): C 177.312 177.312 176.428 0.884 RESID 18 (D): CA 56.970 56.970 55.260 1.710 RESID 18 (D): CB 41.184 41.184 40.644 0.540 RESID 18 (D): H 8.734 8.734 8.286 0.448 RESID 19 (Q): N 117.887 117.887 116.605 1.282 RESID 19 (Q): C 175.210 175.210 175.242 -0.032 RESID 19 (Q): CA 55.079 55.079 54.889 0.190 RESID 19 (Q): CB 27.577 27.577 27.602 -0.025 RESID 19 (Q): H 8.751 8.751 7.892 0.859 RESID 20 (A): N 123.133 123.133 122.958 0.175 RESID 20 (A): C 177.872 177.872 177.378 0.494 RESID 20 (A): CA 51.939 51.939 52.464 -0.525 RESID 20 (A): CB 20.176 20.176 18.723 1.453 RESID 20 (A): H 7.358 7.358 7.629 -0.271 RESID 21 (E): N 121.158 121.158 124.581 -3.423 RESID 21 (E): C 174.814 174.814 175.694 -0.880 RESID 21 (E): CA 56.439 56.439 54.897 1.542 RESID 21 (E): CB 30.540 30.540 30.451 0.089 RESID 21 (E): H 8.068 8.068 8.049 0.019 RESID 22 (I): N 123.532 123.532 127.471 -3.939 RESID 22 (I): C 177.749 177.749 175.904 1.845 RESID 22 (I): CA 59.762 59.762 62.111 -2.349 RESID 22 (I): CB 38.823 38.823 37.014 1.809 RESID 22 (I): H 8.253 8.253 8.725 -0.472 RESID 23 (S): N 120.415 120.415 122.734 -2.319 RESID 23 (S): C 178.931 178.931 173.327 5.604 RESID 23 (S): CA 57.297 57.297 57.165 0.132 RESID 23 (S): CB 65.028 65.028 66.204 -1.176 RESID 23 (S): H 8.826 8.826 8.712 0.114 RESID 24 (G): N 109.637 109.637 108.216 1.421 RESID 24 (G): C 173.968 173.968 173.287 0.681 RESID 24 (G): CA 44.986 44.986 44.934 0.052 RESID 24 (G): H 8.344 8.344 8.226 0.118 RESID 25 (S): N 114.322 114.322 116.590 -2.268 RESID 25 (S): C 173.083 173.083 173.752 -0.669 RESID 25 (S): CA 57.817 57.817 58.983 -1.166 RESID 25 (S): CB 64.378 64.378 63.148 1.230 RESID 25 (S): H 7.512 7.512 8.212 -0.700 RESID 26 (S): N 112.681 112.681 122.975 -10.294 RESID 26 (S): C 172.520 172.520 172.609 -0.089 RESID 26 (S): CA 54.532 54.532 55.897 -1.365 RESID 26 (S): CB 63.513 63.513 64.107 -0.594 RESID 26 (S): H 8.390 8.390 7.853 0.537 RESID 27 (P): C 175.326 175.326 176.445 -1.119 RESID 27 (P): CA 62.891 62.891 62.623 0.268 RESID 27 (P): CB 32.122 32.122 32.111 0.011 RESID 28 (I): N 117.805 117.805 120.377 -2.572 RESID 28 (I): C 176.830 176.830 176.495 0.335 RESID 28 (I): CA 60.928 60.928 60.752 0.176 RESID 28 (I): CB 38.464 38.464 36.477 1.987 RESID 28 (I): H 8.068 8.068 8.284 -0.216 RESID 29 (L): N 126.813 126.813 130.054 -3.241 RESID 29 (L): C 176.201 176.201 175.472 0.729 RESID 29 (L): CA 53.655 53.655 54.099 -0.444 RESID 29 (L): CB 46.154 46.154 45.217 0.937 RESID 29 (L): H 8.740 8.740 8.179 0.561 RESID 30 (S): N 118.818 118.818 120.794 -1.976 RESID 30 (S): CA 58.364 58.364 57.590 0.774 RESID 30 (S): CB 63.522 63.522 63.661 -0.139 RESID 30 (S): H 8.920 8.920 8.463 0.457 RESID 31 (I): N 119.416 119.416 119.614 -0.198 RESID 31 (I): C 176.112 176.112 174.277 1.835 RESID 31 (I): CA 58.478 58.478 58.810 -0.332 RESID 31 (I): CB 42.961 42.961 41.361 1.600 RESID 31 (I): H 8.291 8.291 8.119 0.172 RESID 32 (T): N 115.858 115.858 113.097 2.761 RESID 32 (T): C 173.764 173.764 174.363 -0.599 RESID 32 (T): CA 60.786 60.786 60.781 0.005 RESID 32 (T): CB 70.836 70.836 69.811 1.025 RESID 32 (T): H 8.908 8.908 8.400 0.508 RESID 33 (I): N 124.516 124.516 126.852 -2.336 RESID 33 (I): C 177.171 177.171 175.063 2.108 RESID 33 (I): CA 61.153 61.153 61.649 -0.496 RESID 33 (I): CB 39.260 39.260 38.705 0.555 RESID 33 (I): H 8.623 8.623 8.730 -0.107 RESID 34 (S): N 123.627 123.627 124.742 -1.115 RESID 34 (S): C 176.264 176.264 174.248 2.016 RESID 34 (S): CA 58.294 58.294 56.897 1.397 RESID 34 (S): CB 64.470 64.470 63.878 0.592 RESID 34 (S): H 8.832 8.832 8.291 0.541 RESID 35 (E): N 119.589 119.589 125.628 -6.039 RESID 35 (E): C 176.550 176.550 175.781 0.769 RESID 35 (E): CA 59.132 59.132 59.155 -0.023 RESID 35 (E): CB 28.634 28.634 28.899 -0.265 RESID 35 (E): H 8.838 8.838 9.078 -0.240 RESID 36 (D): N 114.406 114.406 119.004 -4.598 RESID 36 (D): C 177.064 177.064 176.261 0.803 RESID 36 (D): CA 52.677 52.677 54.668 -1.991 RESID 36 (D): CB 39.890 39.890 42.331 -2.441 RESID 36 (D): H 7.709 7.709 8.388 -0.679 RESID 37 (G): N 107.447 107.447 108.252 -0.805 RESID 37 (G): C 175.396 175.396 174.260 1.136 RESID 37 (G): CA 46.784 46.784 45.006 1.778 RESID 37 (G): H 8.064 8.064 8.419 -0.355 RESID 38 (S): N 116.895 116.895 116.308 0.587 RESID 38 (S): C 174.769 174.769 173.179 1.590 RESID 38 (S): CA 58.731 58.731 57.168 1.563 RESID 38 (S): CB 63.539 63.539 64.338 -0.799 RESID 38 (S): H 8.033 8.033 7.730 0.303 RESID 39 (M): N 125.939 125.939 122.502 3.437 RESID 39 (M): C 176.098 176.098 173.639 2.459 RESID 39 (M): CA 55.144 55.144 55.582 -0.438 RESID 39 (M): CB 34.528 34.528 35.561 -1.033 RESID 39 (M): H 9.170 9.170 8.601 0.569 RESID 40 (S): N 114.565 114.565 117.476 -2.911 RESID 40 (S): C 173.430 173.430 172.947 0.483 RESID 40 (S): CA 57.071 57.071 56.195 0.876 RESID 40 (S): CB 65.778 65.778 67.346 -1.568 RESID 40 (S): H 8.443 8.443 8.922 -0.479 RESID 41 (I): N 124.144 124.144 123.206 0.938 RESID 41 (I): C 177.097 177.097 175.971 1.126 RESID 41 (I): CA 62.405 62.405 60.628 1.777 RESID 41 (I): CB 37.829 37.829 36.200 1.629 RESID 41 (I): H 8.910 8.910 8.561 0.349 RESID 42 (K): N 129.562 129.562 123.101 6.461 RESID 42 (K): C 176.844 176.844 175.759 1.085 RESID 42 (K): CA 57.101 57.101 59.372 -2.271 RESID 42 (K): CB 32.713 32.713 31.075 1.638 RESID 42 (K): H 8.661 8.661 8.596 0.065 RESID 46 (E): H 8.296 8.296 8.492 -0.196 RESID 47 (E): N 122.151 122.151 124.738 -2.587 RESID 47 (E): C 177.260 177.260 175.974 1.286 RESID 47 (E): CA 56.772 56.772 56.105 0.667 RESID 47 (E): CB 29.912 29.912 28.713 1.199 RESID 47 (E): H 8.471 8.471 8.581 -0.110 RESID 48 (Q): N 121.644 121.644 124.361 -2.717 RESID 48 (Q): C 176.917 176.917 174.740 2.177 RESID 48 (Q): CA 55.839 55.839 56.307 -0.468 RESID 48 (Q): CB 29.274 29.274 29.955 -0.681 RESID 48 (Q): H 8.486 8.486 8.105 0.381 RESID 49 (T): N 115.991 115.991 119.450 -3.459 RESID 49 (T): C 175.373 175.373 173.328 2.045 RESID 49 (T): CA 61.987 61.987 62.435 -0.448 RESID 49 (T): CB 69.915 69.915 69.648 0.267 RESID 49 (T): H 8.271 8.271 8.504 -0.233 RESID 50 (L): N 124.864 124.864 126.545 -1.681 RESID 50 (L): C 178.744 178.744 176.420 2.324 RESID 50 (L): CA 55.600 55.600 55.036 0.564 RESID 50 (L): CB 41.789 41.789 42.926 -1.137 RESID 50 (L): H 8.387 8.387 8.463 -0.076 RESID 51 (G): N 109.791 109.791 107.586 2.205 RESID 51 (G): C 175.578 175.578 174.001 1.577 RESID 51 (G): CA 45.461 45.461 45.404 0.056 RESID 51 (G): H 8.442 8.442 7.914 0.528 RESID 54 (G): C 175.240 175.240 173.538 1.702 RESID 54 (G): CA 44.919 44.919 45.142 -0.223 RESID 55 (S): N 115.566 115.566 119.488 -3.922 RESID 55 (S): C 176.034 176.034 174.888 1.146 RESID 55 (S): CA 58.579 58.579 57.268 1.311 RESID 55 (S): CB 63.944 63.944 63.700 0.244 RESID 55 (S): H 8.364 8.364 8.006 0.358 RESID 56 (G): N 110.809 110.809 110.969 -0.160 RESID 56 (G): C 175.569 175.569 174.068 1.501 RESID 56 (G): CA 45.599 45.599 45.719 -0.120 RESID 56 (G): H 8.533 8.533 7.776 0.757 RESID 59 (G): C 174.320 174.320 174.385 -0.065 RESID 59 (G): CA 45.298 45.298 46.559 -1.262 RESID 60 (E): N 121.154 121.154 123.044 -1.890 RESID 60 (E): C 177.130 177.130 176.565 0.565 RESID 60 (E): CA 56.817 56.817 56.586 0.231 RESID 60 (E): CB 29.884 29.884 29.634 0.250 RESID 60 (E): H 8.309 8.309 7.739 0.570 RESID 61 (F): N 120.679 120.679 118.423 2.256 RESID 61 (F): C 176.283 176.283 176.846 -0.563 RESID 61 (F): CA 57.649 57.649 59.802 -2.153 RESID 61 (F): CB 39.121 39.121 39.685 -0.564 RESID 61 (F): H 8.336 8.336 7.439 0.897 RESID 62 (A): N 126.042 126.042 122.015 4.027 RESID 62 (A): C 178.416 178.416 176.348 2.068 RESID 62 (A): CA 52.718 52.718 51.115 1.603 RESID 62 (A): CB 19.000 19.000 17.438 1.562 RESID 62 (A): H 8.117 8.117 8.401 -0.284 RESID 63 (G): N 107.177 107.177 108.312 -1.135 RESID 63 (G): C 174.354 174.354 173.685 0.669 RESID 63 (G): CA 45.255 45.255 45.367 -0.112 RESID 63 (G): H 7.633 7.633 7.316 0.317 RESID 64 (V): N 119.038 119.038 115.667 3.371 RESID 64 (V): C 176.436 176.436 173.277 3.159 RESID 64 (V): CA 62.228 62.228 59.607 2.621 RESID 64 (V): CB 32.332 32.332 34.828 -2.495 RESID 64 (V): H 7.828 7.828 7.938 -0.110 RESID 65 (L): N 125.286 125.286 119.468 5.818 RESID 65 (L): C 177.003 177.003 175.192 1.811 RESID 65 (L): CA 54.757 54.757 53.956 0.800 RESID 65 (L): CB 41.759 41.759 45.121 -3.362 RESID 65 (L): H 8.108 8.108 8.217 -0.109 RESID 66 (W): N 121.659 121.659 125.715 -4.056 RESID 66 (W): C 176.126 176.126 175.382 0.744 RESID 66 (W): CA 56.961 56.961 55.169 1.792 RESID 66 (W): CB 29.776 29.776 29.155 0.620 RESID 66 (W): H 7.952 7.952 7.931 0.021 RESID 67 (D): N 121.666 121.666 125.013 -3.347 RESID 67 (D): C 176.127 176.127 175.358 0.769 RESID 67 (D): CA 54.200 54.200 54.922 -0.722 RESID 67 (D): CB 41.457 41.457 41.159 0.298 RESID 67 (D): H 8.266 8.266 8.741 -0.475 RESID 68 (V): N 121.036 121.036 121.664 -0.628 RESID 68 (V): C 175.255 175.255 174.180 1.075 RESID 68 (V): CA 59.916 59.916 57.923 1.993 RESID 68 (V): CB 32.229 32.229 33.333 -1.104 RESID 68 (V): H 7.954 7.954 7.790 0.164 RESID 69 (P): C 177.494 177.494 176.006 1.488 RESID 69 (P): CA 63.246 63.246 63.217 0.029 RESID 69 (P): CB 31.634 31.634 32.251 -0.617 RESID 70 (S): N 117.420 117.420 115.061 2.359 RESID 70 (S): C 172.881 172.881 174.026 -1.145 RESID 70 (S): CA 56.807 56.807 55.533 1.274 RESID 70 (S): CB 63.403 63.403 64.505 -1.102 RESID 70 (S): H 8.402 8.402 8.039 0.363 RESID 73 (P): C 177.762 177.762 175.817 1.945 RESID 73 (P): CA 63.000 63.000 63.691 -0.690 RESID 73 (P): CB 31.595 31.595 30.185 1.410 RESID 74 (V): N 119.837 119.837 120.252 -0.415 RESID 74 (V): C 177.459 177.459 175.422 2.037 RESID 74 (V): CA 62.384 62.384 60.020 2.364 RESID 74 (V): CB 32.410 32.410 34.574 -2.164 RESID 74 (V): H 8.187 8.187 8.096 0.091 RESID 75 (G): N 112.072 112.072 108.427 3.645 RESID 75 (G): C 174.507 174.507 174.090 0.417 RESID 75 (G): CA 45.145 45.145 44.832 0.313 RESID 75 (G): H 8.430 8.430 8.304 0.126 RESID 76 (K): N 121.004 121.004 119.546 1.458 RESID 76 (K): C 177.041 177.041 176.232 0.809 RESID 76 (K): CA 56.142 56.142 57.345 -1.203 RESID 76 (K): CB 32.895 32.895 32.753 0.142 RESID 76 (K): H 8.207 8.207 8.376 -0.169 RESID 77 (A): N 124.982 124.982 119.866 5.116 RESID 77 (A): C 178.111 178.111 176.406 1.705 RESID 77 (A): CA 52.860 52.860 51.736 1.125 RESID 77 (A): CB 18.986 18.986 19.659 -0.673 RESID 77 (A): H 8.431 8.431 7.632 0.799 RESID 81 (D): N 119.416 119.416 119.954 -0.538 RESID 81 (D): C 177.906 177.906 174.900 3.006 RESID 81 (D): CA 55.828 55.828 52.445 3.383 RESID 81 (D): CB 40.359 40.359 43.481 -3.122 RESID 81 (D): H 7.783 7.783 8.030 -0.247 RESID 82 (G): N 107.560 107.560 106.616 0.944 RESID 82 (G): C 172.007 172.007 171.958 0.049 RESID 82 (G): CA 45.403 45.403 45.754 -0.351 RESID 82 (G): H 8.798 8.798 8.499 0.299 RESID 83 (A): N 122.533 122.533 123.184 -0.651 RESID 83 (A): C 177.344 177.344 175.687 1.657 RESID 83 (A): CA 50.920 50.920 51.457 -0.537 RESID 83 (A): CB 19.604 19.604 20.423 -0.819 RESID 83 (A): H 9.377 9.377 8.119 1.258 RESID 84 (Y): N 122.717 122.717 123.358 -0.641 RESID 84 (Y): C 175.579 175.579 175.282 0.297 RESID 84 (Y): CA 57.131 57.131 57.174 -0.043 RESID 84 (Y): CB 42.788 42.788 43.571 -0.783 RESID 84 (Y): H 9.506 9.506 9.062 0.444 RESID 85 (R): N 116.594 116.594 121.470 -4.876 RESID 85 (R): C 175.587 175.587 174.819 0.768 RESID 85 (R): CA 55.330 55.330 54.946 0.384 RESID 85 (R): CB 32.676 32.676 33.139 -0.463 RESID 85 (R): H 9.170 9.170 9.093 0.077 RESID 86 (I): N 121.076 121.076 125.018 -3.942 RESID 86 (I): C 176.096 176.096 175.210 0.886 RESID 86 (I): CA 61.131 61.131 60.894 0.237 RESID 86 (I): CB 38.654 38.654 39.112 -0.458 RESID 86 (I): H 8.816 8.816 8.627 0.189 RESID 87 (K): N 126.301 126.301 127.558 -1.257 RESID 87 (K): C 174.688 174.688 174.907 -0.219 RESID 87 (K): CA 54.547 54.547 54.304 0.243 RESID 87 (K): CB 35.732 35.732 35.795 -0.063 RESID 87 (K): H 9.562 9.562 8.769 0.793 RESID 88 (Q): N 121.343 121.343 125.561 -4.218 RESID 88 (Q): C 176.135 176.135 174.084 2.051 RESID 88 (Q): CA 54.389 54.389 55.389 -1.000 RESID 88 (Q): CB 32.781 32.781 29.316 3.465 RESID 88 (Q): H 9.180 9.180 8.620 0.560 RESID 89 (K): N 131.180 131.180 130.010 1.170 RESID 89 (K): C 176.300 176.300 175.493 0.807 RESID 89 (K): CA 57.509 57.509 55.031 2.478 RESID 89 (K): CB 32.282 32.282 33.974 -1.692 RESID 89 (K): H 9.184 9.184 8.106 1.078 RESID 90 (G): N 115.574 115.574 111.498 4.076 RESID 90 (G): C 175.100 175.100 174.849 0.251 RESID 90 (G): CA 44.353 44.353 43.890 0.463 RESID 90 (G): H 7.976 7.976 8.575 -0.599 RESID 91 (I): N 120.578 120.578 124.195 -3.617 RESID 91 (I): C 176.607 176.607 175.594 1.013 RESID 91 (I): CA 58.446 58.446 60.885 -2.439 RESID 91 (I): CB 37.677 37.677 34.630 3.047 RESID 91 (I): H 8.412 8.412 8.881 -0.469 RESID 92 (L): N 118.690 118.690 119.856 -1.166 RESID 92 (L): C 177.453 177.453 175.775 1.678 RESID 92 (L): CA 54.556 54.556 55.255 -0.699 RESID 92 (L): CB 41.478 41.478 42.544 -1.066 RESID 92 (L): H 8.300 8.300 8.052 0.248 RESID 93 (G): N 107.203 107.203 106.474 0.729 RESID 93 (G): C 174.004 174.004 170.978 3.026 RESID 93 (G): CA 44.548 44.548 45.081 -0.533 RESID 93 (G): H 7.405 7.405 7.042 0.363 RESID 94 (Y): N 120.715 120.715 119.266 1.449 RESID 94 (Y): C 177.338 177.338 175.255 2.083 RESID 94 (Y): CA 58.629 58.629 55.537 3.092 RESID 94 (Y): CB 40.670 40.670 42.465 -1.795 RESID 94 (Y): H 8.964 8.964 8.291 0.673 RESID 95 (S): N 115.389 115.389 115.326 0.063 RESID 95 (S): C 174.208 174.208 172.507 1.701 RESID 95 (S): CA 57.526 57.526 57.396 0.130 RESID 95 (S): CB 65.490 65.490 65.329 0.161 RESID 95 (S): H 8.603 8.603 8.924 -0.321 RESID 96 (Q): N 125.159 125.159 126.072 -0.913 RESID 96 (Q): CA 56.214 56.214 55.092 1.122 RESID 96 (Q): CB 28.207 28.207 29.002 -0.795 RESID 96 (Q): H 9.368 9.368 8.307 1.061 RESID 97 (I): N 119.920 119.920 119.834 0.086 RESID 97 (I): C 175.406 175.406 175.219 0.187 RESID 97 (I): CA 60.743 60.743 60.471 0.272 RESID 97 (I): CB 38.883 38.883 39.156 -0.273 RESID 97 (I): H 8.646 8.646 8.359 0.287 RESID 98 (G): N 107.772 107.772 107.473 0.299 RESID 98 (G): C 171.754 171.754 172.245 -0.491 RESID 98 (G): CA 46.304 46.304 45.697 0.607 RESID 98 (G): H 7.696 7.696 7.827 -0.131 RESID 99 (A): N 123.594 123.594 120.597 2.997 RESID 99 (A): C 176.061 176.061 174.941 1.120 RESID 99 (A): CA 50.975 50.975 51.066 -0.091 RESID 99 (A): CB 23.502 23.502 21.933 1.569 RESID 99 (A): H 9.138 9.138 8.239 0.899 RESID 100 (G): N 104.159 104.159 105.403 -1.244 RESID 100 (G): C 173.928 173.928 171.595 2.333 RESID 100 (G): CA 46.905 46.905 45.694 1.211 RESID 100 (G): H 8.789 8.789 8.647 0.142 RESID 101 (V): N 115.725 115.725 119.465 -3.740 RESID 101 (V): C 175.575 175.575 173.542 2.033 RESID 101 (V): CA 59.960 59.960 60.136 -0.176 RESID 101 (V): CB 36.539 36.539 34.657 1.881 RESID 101 (V): H 8.390 8.390 8.508 -0.118 RESID 102 (Y): N 134.432 134.432 131.058 3.374 RESID 102 (Y): C 175.713 175.713 174.002 1.711 RESID 102 (Y): CA 57.449 57.449 57.774 -0.325 RESID 102 (Y): CB 41.243 41.243 40.301 0.942 RESID 102 (Y): H 10.090 10.090 9.087 1.003 RESID 103 (K): N 127.768 127.768 125.354 2.414 RESID 103 (K): C 175.474 175.474 175.371 0.103 RESID 103 (K): CA 56.447 56.447 55.143 1.304 RESID 103 (K): CB 36.408 36.408 35.840 0.568 RESID 103 (K): H 8.975 8.975 8.397 0.578 RESID 104 (E): N 126.073 126.073 121.207 4.866 RESID 104 (E): C 177.314 177.314 175.801 1.513 RESID 104 (E): CA 56.763 56.763 59.211 -2.448 RESID 104 (E): CB 27.964 27.964 29.119 -1.155 RESID 104 (E): H 9.303 9.303 9.149 0.154 RESID 105 (G): N 104.651 104.651 105.497 -0.846 RESID 105 (G): C 174.420 174.420 173.168 1.252 RESID 105 (G): CA 45.847 45.847 45.003 0.844 RESID 105 (G): H 8.586 8.586 7.879 0.707 RESID 106 (T): N 117.019 117.019 111.150 5.869 RESID 106 (T): C 172.846 172.846 171.399 1.447 RESID 106 (T): CA 60.955 60.955 59.831 1.124 RESID 106 (T): CB 71.878 71.878 71.634 0.244 RESID 106 (T): H 7.478 7.478 7.637 -0.159 RESID 107 (F): N 126.127 126.127 121.662 4.465 RESID 107 (F): C 173.267 173.267 173.053 0.214 RESID 107 (F): CA 57.375 57.375 55.296 2.079 RESID 107 (F): CB 40.046 40.046 41.535 -1.489 RESID 107 (F): H 9.007 9.007 8.159 0.848 RESID 108 (H): N 126.799 126.799 126.161 0.638 RESID 108 (H): C 174.178 174.178 173.330 0.848 RESID 108 (H): CA 55.778 55.778 54.767 1.011 RESID 108 (H): CB 30.587 30.587 31.661 -1.074 RESID 108 (H): H 7.972 7.972 7.970 0.002 RESID 109 (T): N 116.641 116.641 116.156 0.485 RESID 109 (T): C 173.754 173.754 173.035 0.719 RESID 109 (T): CA 60.602 60.602 59.572 1.030 RESID 109 (T): CB 67.918 67.918 70.403 -2.485 RESID 109 (T): H 8.946 8.946 8.731 0.215 RESID 110 (M): N 116.709 116.709 119.825 -3.116 RESID 110 (M): C 177.998 177.998 177.349 0.649 RESID 110 (M): CA 55.200 55.200 55.771 -0.571 RESID 110 (M): CB 33.671 33.671 33.397 0.274 RESID 110 (M): H 8.638 8.638 8.785 -0.147 RESID 111 (W): N 125.294 125.294 125.145 0.149 RESID 111 (W): C 178.725 178.725 177.590 1.135 RESID 111 (W): CA 61.379 61.379 61.590 -0.210 RESID 111 (W): CB 27.279 27.279 30.664 -3.385 RESID 111 (W): H 7.426 7.426 8.711 -1.285 RESID 112 (H): N 111.409 111.409 117.234 -5.825 RESID 112 (H): C 175.936 175.936 176.480 -0.544 RESID 112 (H): CA 58.899 58.899 57.858 1.041 RESID 112 (H): CB 28.972 28.972 28.947 0.025 RESID 112 (H): H 9.145 9.145 8.617 0.528 RESID 113 (V): N 119.200 119.200 119.879 -0.679 RESID 113 (V): C 176.295 176.295 176.796 -0.501 RESID 113 (V): CA 65.278 65.278 64.701 0.577 RESID 113 (V): CB 30.980 30.980 31.591 -0.611 RESID 113 (V): H 7.044 7.044 7.375 -0.331 RESID 114 (T): N 100.665 100.665 107.740 -7.075 RESID 114 (T): CA 60.972 60.972 60.173 0.799 RESID 114 (T): CB 69.811 69.811 69.919 -0.108 RESID 114 (T): H 6.258 6.258 7.351 -1.093 RESID 115 (R): N 120.963 120.963 121.742 -0.779 RESID 115 (R): C 176.193 176.193 176.051 0.142 RESID 115 (R): CA 56.335 56.335 53.889 2.446 RESID 115 (R): CB 31.507 31.507 30.289 1.218 RESID 115 (R): H 8.904 8.904 7.980 0.924 RESID 116 (G): N 100.910 100.910 107.563 -6.653 RESID 116 (G): C 173.731 173.731 173.449 0.282 RESID 116 (G): CA 44.962 44.962 44.642 0.320 RESID 116 (G): H 6.809 6.809 7.119 -0.310 RESID 117 (A): N 120.615 120.615 122.158 -1.543 RESID 117 (A): C 178.516 178.516 176.308 2.208 RESID 117 (A): CA 52.264 52.264 50.572 1.692 RESID 117 (A): CB 19.398 19.398 21.403 -2.005 RESID 117 (A): H 7.333 7.333 7.332 0.001 RESID 118 (V): N 120.310 120.310 120.077 0.233 RESID 118 (V): C 174.718 174.718 174.650 0.068 RESID 118 (V): CA 58.428 58.428 61.997 -3.569 RESID 118 (V): CB 31.917 31.917 33.116 -1.199 RESID 118 (V): H 8.421 8.421 7.950 0.471 RESID 119 (L): N 122.335 122.335 127.779 -5.444 RESID 119 (L): C 176.670 176.670 176.438 0.232 RESID 119 (L): CA 52.937 52.937 54.005 -1.068 RESID 119 (L): CB 44.403 44.403 43.907 0.496 RESID 119 (L): H 7.921 7.921 8.631 -0.710 RESID 120 (M): N 116.682 116.682 117.604 -0.922 RESID 120 (M): HA 4.313 4.313 5.140 -0.827 RESID 120 (M): CB 14.262 14.262 36.475 -22.213 RESID 120 (M): H 8.260 8.260 8.388 -0.128 RESID 121 (H): N 119.848 119.848 119.275 0.573 RESID 121 (H): C 175.263 175.263 174.484 0.779 RESID 121 (H): CA 56.430 56.430 56.496 -0.066 RESID 121 (H): CB 32.123 32.123 31.767 0.356 RESID 121 (H): H 8.821 8.821 8.888 -0.067 RESID 122 (K): N 128.348 128.348 129.247 -0.899 RESID 122 (K): C 177.400 177.400 175.496 1.904 RESID 122 (K): CA 57.092 57.092 57.577 -0.485 RESID 122 (K): CB 29.525 29.525 30.755 -1.230 RESID 122 (K): H 9.511 9.511 8.714 0.797 RESID 123 (G): N 104.334 104.334 103.495 0.839 RESID 123 (G): C 174.443 174.443 174.358 0.085 RESID 123 (G): CA 45.310 45.310 44.986 0.324 RESID 123 (G): H 8.780 8.780 8.641 0.139 RESID 124 (K): N 121.861 121.861 122.668 -0.807 RESID 124 (K): C 175.658 175.658 175.511 0.147 RESID 124 (K): CA 55.025 55.025 55.269 -0.244 RESID 124 (K): CB 33.198 33.198 33.548 -0.350 RESID 124 (K): H 7.884 7.884 7.867 0.017 RESID 125 (R): N 123.381 123.381 123.543 -0.162 RESID 125 (R): C 177.103 177.103 176.439 0.664 RESID 125 (R): CA 56.187 56.187 55.076 1.111 RESID 125 (R): CB 31.811 31.811 30.628 1.183 RESID 125 (R): H 8.408 8.408 8.567 -0.159 RESID 126 (I): N 125.675 125.675 127.462 -1.787 RESID 126 (I): C 175.636 175.636 174.928 0.708 RESID 126 (I): CA 61.145 61.145 59.975 1.169 RESID 126 (I): CB 39.048 39.048 38.255 0.793 RESID 126 (I): H 9.392 9.392 8.099 1.293 RESID 127 (E): N 125.106 125.106 129.333 -4.227 RESID 127 (E): C 175.572 175.572 174.626 0.946 RESID 127 (E): CA 54.564 54.564 53.005 1.560 RESID 127 (E): CB 29.392 29.392 31.026 -1.634 RESID 127 (E): H 8.656 8.656 8.503 0.153 RESID 129 (S): C 174.227 174.227 174.554 -0.327 RESID 129 (S): CA 59.132 59.132 59.970 -0.838 RESID 129 (S): CB 65.312 65.312 63.387 1.925 RESID 130 (W): N 123.643 123.643 123.446 0.197 RESID 130 (W): C 173.323 173.323 173.803 -0.480 RESID 130 (W): CA 58.046 58.046 57.232 0.814 RESID 130 (W): CB 30.110 30.110 31.538 -1.428 RESID 130 (W): H 7.872 7.872 8.000 -0.128 RESID 131 (A): N 125.303 125.303 129.652 -4.349 RESID 131 (A): C 175.239 175.239 174.627 0.612 RESID 131 (A): CA 51.751 51.751 51.980 -0.229 RESID 131 (A): CB 22.736 22.736 21.532 1.204 RESID 131 (A): H 7.125 7.125 7.855 -0.730 RESID 132 (D): N 117.019 117.019 124.269 -7.250 RESID 132 (D): C 176.939 176.939 175.518 1.421 RESID 132 (D): CA 53.270 53.270 53.958 -0.688 RESID 132 (D): CB 43.930 43.930 44.043 -0.113 RESID 132 (D): H 7.478 7.478 8.559 -1.081 RESID 133 (V): N 125.305 125.305 125.646 -0.341 RESID 133 (V): C 177.366 177.366 175.828 1.538 RESID 133 (V): CA 65.864 65.864 63.209 2.655 RESID 133 (V): CB 30.649 30.649 31.582 -0.933 RESID 133 (V): H 8.319 8.319 8.252 0.067 RESID 134 (K): N 120.649 120.649 118.385 2.264 RESID 134 (K): C 178.941 178.941 177.776 1.165 RESID 134 (K): CA 59.541 59.541 58.608 0.933 RESID 134 (K): CB 31.672 31.672 32.235 -0.563 RESID 134 (K): H 7.707 7.707 8.043 -0.336 RESID 135 (K): N 115.496 115.496 116.764 -1.268 RESID 135 (K): C 176.980 176.980 175.841 1.139 RESID 135 (K): CA 57.092 57.092 55.504 1.588 RESID 135 (K): CB 33.285 33.285 32.784 0.501 RESID 135 (K): H 7.589 7.589 8.381 -0.792 RESID 136 (D): N 116.809 116.809 117.074 -0.265 RESID 136 (D): C 175.653 175.653 175.044 0.609 RESID 136 (D): CA 54.359 54.359 55.185 -0.826 RESID 136 (D): CB 37.604 37.604 39.674 -2.070 RESID 136 (D): H 7.989 7.989 8.315 -0.326 RESID 137 (L): N 117.085 117.085 118.601 -1.516 RESID 137 (L): C 175.118 175.118 174.995 0.123 RESID 137 (L): CA 54.467 54.467 54.127 0.340 RESID 137 (L): CB 46.512 46.512 45.427 1.085 RESID 137 (L): H 7.761 7.761 8.456 -0.695 RESID 138 (I): N 117.920 117.920 124.697 -6.777 RESID 138 (I): C 172.151 172.151 173.784 -1.633 RESID 138 (I): CA 60.392 60.392 59.373 1.019 RESID 138 (I): CB 41.626 41.626 40.924 0.702 RESID 138 (I): H 8.631 8.631 8.795 -0.164 RESID 139 (S): N 120.911 120.911 123.459 -2.548 RESID 139 (S): C 174.585 174.585 172.676 1.909 RESID 139 (S): CA 57.041 57.041 56.908 0.133 RESID 139 (S): CB 67.794 67.794 66.220 1.574 RESID 139 (S): H 10.014 10.014 8.998 1.016 RESID 140 (Y): N 120.343 120.343 124.922 -4.579 RESID 140 (Y): C 176.448 176.448 175.558 0.890 RESID 140 (Y): CA 57.366 57.366 59.423 -2.057 RESID 140 (Y): CB 41.005 41.005 39.602 1.403 RESID 140 (Y): H 9.434 9.434 8.219 1.215 RESID 141 (G): N 112.307 112.307 115.678 -3.371 RESID 141 (G): C 173.853 173.853 173.205 0.648 RESID 141 (G): CA 46.067 46.067 44.932 1.135 RESID 141 (G): H 8.438 8.438 8.459 -0.021 RESID 142 (G): N 107.578 107.578 110.896 -3.318 RESID 142 (G): C 173.376 173.376 172.790 0.586 RESID 142 (G): CA 44.472 44.472 45.078 -0.606 RESID 142 (G): H 7.476 7.476 8.001 -0.525 RESID 143 (G): N 105.755 105.755 108.565 -2.810 RESID 143 (G): C 173.011 173.011 171.722 1.289 RESID 143 (G): CA 43.928 43.928 44.750 -0.822 RESID 143 (G): H 8.367 8.367 7.290 1.077 RESID 144 (W): N 119.398 119.398 122.864 -3.466 RESID 144 (W): C 179.015 179.015 174.295 4.720 RESID 144 (W): CA 59.983 59.983 55.211 4.772 RESID 144 (W): CB 29.717 29.717 31.052 -1.335 RESID 144 (W): H 8.013 8.013 8.117 -0.104 RESID 145 (K): N 127.239 127.239 128.045 -0.806 RESID 145 (K): C 177.583 177.583 174.468 3.115 RESID 145 (K): CA 54.198 54.198 54.526 -0.328 RESID 145 (K): CB 34.922 34.922 31.772 3.150 RESID 145 (K): H 11.388 11.388 7.095 4.293 RESID 146 (L): N 117.331 117.331 122.043 -4.712 RESID 146 (L): C 177.962 177.962 176.254 1.708 RESID 146 (L): CA 55.294 55.294 55.160 0.134 RESID 146 (L): CB 38.844 38.844 43.052 -4.208 RESID 146 (L): H 5.842 5.842 8.253 -2.411 RESID 147 (E): N 120.679 120.679 116.107 4.572 RESID 147 (E): C 177.813 177.813 176.552 1.261 RESID 147 (E): CA 56.067 56.067 57.143 -1.076 RESID 147 (E): CB 32.477 32.477 27.765 4.712 RESID 147 (E): H 9.137 9.137 8.576 0.561 RESID 148 (G): N 108.928 108.928 105.242 3.686 RESID 148 (G): C 173.596 173.596 173.251 0.345 RESID 148 (G): CA 46.572 46.572 44.497 2.075 RESID 148 (G): H 7.737 7.737 7.661 0.076 RESID 149 (E): N 125.431 125.431 120.894 4.537 RESID 149 (E): C 176.088 176.088 175.231 0.857 RESID 149 (E): CA 54.544 54.544 54.813 -0.269 RESID 149 (E): CB 32.087 32.087 31.187 0.900 RESID 149 (E): H 8.778 8.778 8.536 0.242 RESID 150 (W): N 129.539 129.539 128.717 0.822 RESID 150 (W): C 175.394 175.394 175.541 -0.147 RESID 150 (W): CA 59.394 59.394 58.245 1.149 RESID 150 (W): CB 27.694 27.694 29.849 -2.155 RESID 150 (W): H 9.492 9.492 8.661 0.831 RESID 151 (K): N 130.080 130.080 129.319 0.761 RESID 151 (K): C 173.707 173.707 175.410 -1.703 RESID 151 (K): CA 53.896 53.896 54.985 -1.089 RESID 151 (K): CB 33.185 33.185 32.235 0.950 RESID 151 (K): H 7.342 7.342 8.060 -0.718 RESID 152 (E): N 121.134 121.134 125.266 -4.132 RESID 152 (E): C 177.820 177.820 177.185 0.635 RESID 152 (E): CA 57.624 57.624 57.141 0.483 RESID 152 (E): CB 28.808 28.808 29.593 -0.785 RESID 152 (E): H 7.520 7.520 7.969 -0.449 RESID 153 (G): N 112.956 112.956 113.088 -0.132 RESID 153 (G): C 174.929 174.929 173.832 1.097 RESID 153 (G): CA 45.126 45.126 45.235 -0.109 RESID 153 (G): H 7.877 7.877 8.582 -0.705 RESID 154 (E): N 119.757 119.757 122.056 -2.299 RESID 154 (E): C 178.104 178.104 175.978 2.126 RESID 154 (E): CA 56.330 56.330 54.747 1.583 RESID 154 (E): CB 30.049 30.049 31.061 -1.012 RESID 154 (E): H 7.888 7.888 7.462 0.426 RESID 155 (E): C 176.332 176.332 176.051 0.281 RESID 155 (E): CA 57.259 57.259 56.592 0.667 RESID 155 (E): CB 31.415 31.415 28.335 3.080 RESID 156 (V): N 109.669 109.669 116.848 -7.179 RESID 156 (V): C 175.639 175.639 175.412 0.227 RESID 156 (V): CA 58.758 58.758 60.142 -1.384 RESID 156 (V): CB 35.717 35.717 33.806 1.911 RESID 156 (V): H 8.815 8.815 8.446 0.369 RESID 157 (Q): N 116.392 116.392 119.012 -2.620 RESID 157 (Q): C 176.745 176.745 174.487 2.258 RESID 157 (Q): CA 53.863 53.863 53.580 0.283 RESID 157 (Q): CB 29.762 29.762 32.405 -2.643 RESID 157 (Q): H 9.084 9.084 8.142 0.942 RESID 158 (V): N 121.041 121.041 124.837 -3.796 RESID 158 (V): C 175.316 175.316 174.491 0.825 RESID 158 (V): CA 61.477 61.477 61.516 -0.039 RESID 158 (V): CB 31.391 31.391 33.324 -1.933 RESID 158 (V): H 8.896 8.896 8.759 0.137 RESID 159 (L): N 131.624 131.624 130.215 1.409 RESID 159 (L): C 173.643 173.643 175.124 -1.481 RESID 159 (L): CA 53.179 53.179 53.241 -0.062 RESID 159 (L): CB 39.144 39.144 40.914 -1.770 RESID 159 (L): H 8.280 8.280 8.316 -0.036 RESID 160 (A): N 123.063 123.063 128.423 -5.360 RESID 160 (A): C 179.069 179.069 176.356 2.713 RESID 160 (A): CA 52.516 52.516 51.041 1.475 RESID 160 (A): CB 16.726 16.726 19.524 -2.798 RESID 160 (A): H 7.798 7.798 8.676 -0.878 RESID 161 (L): N 129.664 129.664 126.821 2.843 RESID 161 (L): C 175.504 175.504 176.733 -1.229 RESID 161 (L): CA 52.168 52.168 53.978 -1.810 RESID 161 (L): CB 38.848 38.848 41.312 -2.464 RESID 161 (L): H 7.838 7.838 8.226 -0.388 RESID 162 (E): N 120.301 120.301 126.340 -6.039 RESID 162 (E): C 176.904 176.904 175.322 1.582 RESID 162 (E): CA 54.846 54.846 53.433 1.413 RESID 162 (E): CB 29.629 29.629 30.630 -1.001 RESID 162 (E): H 7.987 7.987 8.598 -0.611 RESID 163 (P): C 178.600 178.600 176.940 1.660 RESID 163 (P): CA 63.797 63.797 63.859 -0.062 RESID 163 (P): CB 31.636 31.636 31.130 0.506 RESID 164 (G): N 111.390 111.390 112.861 -1.471 RESID 164 (G): C 174.128 174.128 173.846 0.282 RESID 164 (G): CA 45.905 45.905 45.033 0.871 RESID 164 (G): H 8.890 8.890 8.610 0.280 RESID 165 (K): N 118.153 118.153 119.985 -1.832 RESID 165 (K): C 177.003 177.003 175.490 1.513 RESID 165 (K): CA 53.747 53.747 54.602 -0.855 RESID 165 (K): CB 35.003 35.003 35.693 -0.690 RESID 165 (K): H 7.748 7.748 7.616 0.132 RESID 166 (N): N 120.270 120.270 118.818 1.452 RESID 166 (N): C 174.540 174.540 174.293 0.247 RESID 166 (N): CA 52.401 52.401 52.142 0.258 RESID 166 (N): CB 36.257 36.257 38.436 -2.179 RESID 166 (N): H 8.753 8.753 8.519 0.234 RESID 167 (P): C 175.435 175.435 176.344 -0.909 RESID 167 (P): CA 63.809 63.809 62.639 1.170 RESID 167 (P): CB 31.247 31.247 32.757 -1.510 RESID 168 (R): N 122.982 122.982 121.153 1.829 RESID 168 (R): C 172.844 172.844 175.129 -2.285 RESID 168 (R): CA 55.388 55.388 54.629 0.759 RESID 168 (R): CB 33.399 33.399 34.184 -0.785 RESID 168 (R): H 7.881 7.881 8.669 -0.788 RESID 169 (A): N 126.914 126.914 127.748 -0.834 RESID 169 (A): C 177.504 177.504 176.835 0.669 RESID 169 (A): CA 50.426 50.426 50.914 -0.488 RESID 169 (A): CB 19.823 19.823 20.357 -0.534 RESID 169 (A): H 8.492 8.492 8.661 -0.169 RESID 170 (V): N 122.053 122.053 124.117 -2.064 RESID 170 (V): C 174.560 174.560 175.012 -0.452 RESID 170 (V): CA 61.814 61.814 61.262 0.552 RESID 170 (V): CB 33.817 33.817 34.453 -0.635 RESID 170 (V): H 8.449 8.449 8.703 -0.254 RESID 171 (Q): N 129.880 129.880 128.666 1.214 RESID 171 (Q): C 174.334 174.334 175.155 -0.821 RESID 171 (Q): CA 54.400 54.400 55.825 -1.425 RESID 171 (Q): CB 30.968 30.968 30.192 0.776 RESID 171 (Q): H 9.370 9.370 8.544 0.826 RESID 172 (T): N 117.396 117.396 118.958 -1.562 RESID 172 (T): C 171.373 171.373 172.897 -1.524 RESID 172 (T): CA 60.663 60.663 60.477 0.186 RESID 172 (T): CB 70.489 70.489 71.162 -0.673 RESID 172 (T): H 9.106 9.106 8.846 0.260 RESID 173 (K): N 127.433 127.433 128.857 -1.424 RESID 173 (K): C 174.147 174.147 175.140 -0.993 RESID 173 (K): CA 53.075 53.075 54.743 -1.668 RESID 173 (K): CB 32.211 32.211 32.413 -0.202 RESID 173 (K): H 7.956 7.956 8.518 -0.562 RESID 174 (P): C 179.171 179.171 176.118 3.053 RESID 175 (G): N 107.331 107.331 105.160 2.171 RESID 175 (G): C 173.176 173.176 172.031 1.145 RESID 175 (G): CA 43.346 43.346 43.998 -0.652 RESID 175 (G): H 8.669 8.669 8.017 0.652 RESID 176 (L): N 117.403 117.403 118.929 -1.526 RESID 176 (L): C 176.252 176.252 175.750 0.502 RESID 176 (L): CA 54.271 54.271 53.577 0.694 RESID 176 (L): CB 46.561 46.561 46.407 0.154 RESID 176 (L): H 8.561 8.561 8.320 0.241 RESID 177 (F): N 119.142 119.142 120.681 -1.539 RESID 177 (F): C 176.576 176.576 176.073 0.503 RESID 177 (F): CA 53.325 53.325 56.399 -3.074 RESID 177 (F): CB 39.220 39.220 39.971 -0.750 RESID 177 (F): H 9.447 9.447 8.708 0.739 RESID 178 (K): N 122.467 122.467 126.935 -4.468 RESID 178 (K): C 177.014 177.014 175.911 1.103 RESID 178 (K): CA 55.933 55.933 55.883 0.049 RESID 178 (K): CB 31.850 31.850 32.235 -0.385 RESID 178 (K): H 9.252 9.252 8.779 0.473 RESID 179 (T): N 115.155 115.155 121.776 -6.621 RESID 179 (T): C 176.117 176.117 174.133 1.984 RESID 179 (T): CA 59.964 59.964 61.603 -1.639 RESID 179 (T): CB 72.252 72.252 71.001 1.251 RESID 179 (T): H 8.049 8.049 8.146 -0.097 RESID 180 (N): C 176.004 176.004 176.911 -0.907 RESID 180 (N): CA 55.133 55.133 55.584 -0.451 RESID 180 (N): CB 37.213 37.213 38.468 -1.255 RESID 181 (A): N 122.050 122.050 121.255 0.795 RESID 181 (A): C 177.328 177.328 176.789 0.539 RESID 181 (A): CA 51.689 51.689 53.634 -1.945 RESID 181 (A): CB 19.432 19.432 19.173 0.259 RESID 181 (A): H 8.341 8.341 8.134 0.207 RESID 182 (G): N 107.872 107.872 103.705 4.167 RESID 182 (G): C 174.632 174.632 172.383 2.249 RESID 182 (G): CA 44.560 44.560 44.524 0.036 RESID 182 (G): H 7.488 7.488 7.611 -0.123 RESID 183 (T): N 116.595 116.595 113.919 2.676 RESID 183 (T): C 175.185 175.185 174.772 0.413 RESID 183 (T): CA 61.589 61.589 61.398 0.191 RESID 183 (T): CB 70.938 70.938 69.624 1.314 RESID 183 (T): H 8.703 8.703 8.280 0.423 RESID 184 (I): N 123.398 123.398 126.884 -3.486 RESID 184 (I): C 175.703 175.703 175.942 -0.239 RESID 184 (I): CA 60.054 60.054 60.629 -0.575 RESID 184 (I): CB 42.659 42.659 40.910 1.748 RESID 184 (I): H 9.096 9.096 8.648 0.448 RESID 185 (G): N 111.487 111.487 111.984 -0.497 RESID 185 (G): C 172.577 172.577 172.746 -0.169 RESID 185 (G): CA 46.608 46.608 44.180 2.428 RESID 185 (G): H 9.110 9.110 8.628 0.482 RESID 186 (A): N 123.555 123.555 128.496 -4.941 RESID 186 (A): C 176.406 176.406 174.742 1.664 RESID 186 (A): CA 50.261 50.261 51.339 -1.078 RESID 186 (A): CB 19.975 19.975 21.346 -1.371 RESID 186 (A): H 7.027 7.027 8.660 -1.633 RESID 187 (V): N 116.461 116.461 119.240 -2.779 RESID 187 (V): C 175.719 175.719 174.084 1.635 RESID 187 (V): CA 59.099 59.099 60.859 -1.760 RESID 187 (V): CB 33.105 33.105 33.841 -0.736 RESID 187 (V): H 9.219 9.219 8.289 0.930 RESID 188 (S): N 127.219 127.219 124.245 2.974 RESID 188 (S): C 174.177 174.177 173.164 1.013 RESID 188 (S): CA 54.874 54.874 58.429 -3.555 RESID 188 (S): CB 62.360 62.360 62.839 -0.479 RESID 188 (S): H 9.724 9.724 8.696 1.028 RESID 189 (L): N 118.748 118.748 126.132 -7.384 RESID 189 (L): C 175.673 175.673 175.350 0.323 RESID 189 (L): CA 53.331 53.331 54.092 -0.761 RESID 189 (L): CB 46.549 46.549 46.125 0.424 RESID 189 (L): H 6.944 6.944 7.766 -0.822 RESID 190 (D): N 125.657 125.657 121.552 4.105 RESID 190 (D): C 174.620 174.620 175.534 -0.914 RESID 190 (D): CA 53.305 53.305 53.945 -0.640 RESID 190 (D): CB 41.768 41.768 42.798 -1.030 RESID 190 (D): H 8.769 8.769 8.573 0.196 RESID 191 (F): N 122.948 122.948 118.798 4.150 RESID 191 (F): C 175.199 175.199 174.984 0.215 RESID 191 (F): CA 55.789 55.789 57.030 -1.241 RESID 191 (F): CB 42.202 42.202 38.947 3.255 RESID 191 (F): H 7.378 7.378 8.726 -1.348 RESID 192 (S): N 114.285 114.285 118.905 -4.620 RESID 192 (S): CA 58.019 58.019 55.983 2.036 RESID 192 (S): CB 63.378 63.378 64.475 -1.097 RESID 192 (S): H 9.366 9.366 8.484 0.882 RESID 194 (G): C 176.915 176.915 172.834 4.081 RESID 194 (G): CA 45.261 45.261 45.404 -0.143 RESID 195 (T): N 119.714 119.714 114.298 5.416 RESID 195 (T): C 175.659 175.659 175.112 0.547 RESID 195 (T): CA 64.790 64.790 59.615 5.175 RESID 195 (T): CB 69.236 69.236 71.385 -2.149 RESID 195 (T): H 12.200 12.200 8.055 4.145 RESID 196 (S): N 130.630 130.630 118.638 11.992 RESID 196 (S): C 172.867 172.867 175.452 -2.585 RESID 196 (S): CA 59.657 59.657 59.677 -0.020 RESID 196 (S): CB 68.024 68.024 61.570 6.454 RESID 196 (S): H 13.087 13.087 8.934 4.153 RESID 197 (G): N 112.205 112.205 113.188 -0.983 RESID 197 (G): C 173.096 173.096 174.388 -1.292 RESID 197 (G): CA 44.597 44.597 45.137 -0.540 RESID 197 (G): H 10.195 10.195 8.280 1.915 RESID 198 (S): N 115.961 115.961 120.095 -4.134 RESID 198 (S): CA 59.973 59.973 57.947 2.026 RESID 198 (S): CB 61.772 61.772 63.187 -1.415 RESID 198 (S): H 8.504 8.504 8.261 0.243 RESID 199 (P): C 174.036 174.036 176.169 -2.133 RESID 199 (P): CA 63.142 63.142 63.451 -0.309 RESID 199 (P): CB 32.279 32.279 32.094 0.184 RESID 200 (I): N 119.711 119.711 125.723 -6.012 RESID 200 (I): C 176.606 176.606 175.630 0.976 RESID 200 (I): CA 60.377 60.377 61.323 -0.946 RESID 200 (I): CB 37.704 37.704 37.790 -0.086 RESID 200 (I): H 8.400 8.400 8.093 0.307 RESID 201 (I): N 125.963 125.963 127.557 -1.594 RESID 201 (I): C 176.163 176.163 174.760 1.403 RESID 201 (I): CA 60.409 60.409 60.170 0.239 RESID 201 (I): CB 42.245 42.245 39.884 2.361 RESID 201 (I): H 9.846 9.846 8.498 1.348 RESID 202 (D): N 122.065 122.065 119.967 2.098 RESID 202 (D): C 178.997 178.997 177.281 1.716 RESID 202 (D): CA 52.213 52.213 52.730 -0.517 RESID 202 (D): CB 42.720 42.720 43.190 -0.470 RESID 202 (D): H 8.865 8.865 8.059 0.806 RESID 203 (K): N 115.843 115.843 121.170 -5.327 RESID 203 (K): C 178.991 178.991 177.502 1.489 RESID 203 (K): CA 57.952 57.952 58.123 -0.171 RESID 203 (K): CB 31.282 31.282 32.072 -0.790 RESID 203 (K): H 7.980 7.980 8.508 -0.528 RESID 204 (K): N 118.160 118.160 117.536 0.624 RESID 204 (K): C 177.772 177.772 177.033 0.739 RESID 204 (K): CA 55.695 55.695 56.128 -0.433 RESID 204 (K): CB 31.283 31.283 32.409 -1.126 RESID 204 (K): H 7.784 7.784 7.712 0.072 RESID 205 (G): N 109.443 109.443 106.694 2.749 RESID 205 (G): C 174.581 174.581 173.942 0.639 RESID 205 (G): CA 45.755 45.755 45.272 0.483 RESID 205 (G): H 8.726 8.726 7.403 1.323 RESID 206 (K): N 119.625 119.625 121.082 -1.457 RESID 206 (K): C 176.298 176.298 175.940 0.358 RESID 206 (K): CA 54.207 54.207 55.208 -1.001 RESID 206 (K): CB 31.130 31.130 31.696 -0.566 RESID 206 (K): H 8.510 8.510 7.956 0.554 RESID 207 (V): N 123.120 123.120 126.050 -2.930 RESID 207 (V): C 177.560 177.560 176.182 1.378 RESID 207 (V): CA 62.691 62.691 62.569 0.122 RESID 207 (V): CB 30.300 30.300 32.101 -1.801 RESID 207 (V): H 9.106 9.106 8.792 0.314 RESID 208 (V): N 120.501 120.501 124.259 -3.758 RESID 208 (V): C 175.408 175.408 175.719 -0.311 RESID 208 (V): CA 60.500 60.500 62.805 -2.305 RESID 208 (V): CB 30.010 30.010 32.133 -2.123 RESID 208 (V): H 9.038 9.038 8.491 0.547 RESID 209 (G): N 104.406 104.406 107.920 -3.514 RESID 209 (G): C 170.504 170.504 171.991 -1.487 RESID 209 (G): CA 45.074 45.074 45.702 -0.628 RESID 209 (G): H 7.552 7.552 7.916 -0.364 RESID 210 (L): N 116.749 116.749 119.350 -2.601 RESID 210 (L): C 176.866 176.866 174.295 2.571 RESID 210 (L): CA 53.477 53.477 54.239 -0.762 RESID 210 (L): CB 44.237 44.237 46.318 -2.081 RESID 210 (L): H 9.315 9.315 8.613 0.702 RESID 211 (Y): N 121.034 121.034 122.805 -1.771 RESID 211 (Y): C 175.398 175.398 176.211 -0.813 RESID 211 (Y): CA 58.441 58.441 58.739 -0.298 RESID 211 (Y): CB 41.028 41.028 38.125 2.903 RESID 211 (Y): H 8.805 8.805 8.450 0.355 RESID 212 (G): N 112.831 112.831 115.874 -3.043 RESID 212 (G): C 172.822 172.822 172.961 -0.139 RESID 212 (G): CA 46.525 46.525 44.147 2.378 RESID 212 (G): H 8.115 8.115 8.444 -0.329 RESID 213 (N): N 122.619 122.619 118.089 4.530 RESID 213 (N): C 174.870 174.870 174.359 0.511 RESID 213 (N): CA 52.940 52.940 52.243 0.697 RESID 213 (N): CB 40.948 40.948 39.413 1.535 RESID 213 (N): H 9.511 9.511 8.295 1.216 RESID 214 (G): N 112.816 112.816 111.110 1.706 RESID 214 (G): C 172.019 172.019 171.995 0.024 RESID 214 (G): CA 46.870 46.870 45.349 1.520 RESID 214 (G): H 7.869 7.869 8.269 -0.400 RESID 215 (V): N 111.633 111.633 118.205 -6.572 RESID 215 (V): C 172.625 172.625 173.771 -1.146 RESID 215 (V): CA 58.982 58.982 60.568 -1.586 RESID 215 (V): CB 35.635 35.635 35.679 -0.044 RESID 215 (V): H 8.410 8.410 8.507 -0.097 RESID 216 (V): N 118.114 118.114 126.165 -8.051 RESID 216 (V): C 178.148 178.148 175.009 3.139 RESID 216 (V): CA 60.523 60.523 63.848 -3.325 RESID 216 (V): CB 32.628 32.628 31.197 1.431 RESID 216 (V): H 7.798 7.798 8.337 -0.539 RESID 217 (T): N 117.850 117.850 119.708 -1.858 RESID 217 (T): C 177.924 177.924 173.215 4.709 RESID 217 (T): CA 61.389 61.389 59.776 1.613 RESID 217 (T): CB 70.852 70.852 72.582 -1.730 RESID 217 (T): H 8.992 8.992 8.358 0.634 RESID 219 (S): N 111.213 111.213 114.247 -3.034 RESID 219 (S): C 175.554 175.554 174.531 1.023 RESID 219 (S): CA 58.476 58.476 59.146 -0.670 RESID 219 (S): CB 63.385 63.385 62.861 0.524 RESID 219 (S): H 7.938 7.938 8.596 -0.658 RESID 220 (G): N 110.719 110.719 108.561 2.158 RESID 220 (G): C 174.196 174.196 172.608 1.588 RESID 220 (G): CA 44.906 44.906 44.887 0.019 RESID 220 (G): H 8.123 8.123 7.594 0.529 RESID 221 (A): N 123.931 123.931 123.184 0.747 RESID 221 (A): C 176.548 176.548 175.604 0.944 RESID 221 (A): CA 51.770 51.770 50.938 0.832 RESID 221 (A): CB 18.488 18.488 21.647 -3.159 RESID 221 (A): H 7.268 7.268 8.189 -0.921 RESID 222 (Y): N 122.796 122.796 124.132 -1.336 RESID 222 (Y): C 175.036 175.036 174.484 0.552 RESID 222 (Y): CA 58.043 58.043 56.242 1.801 RESID 222 (Y): CB 39.754 39.754 38.791 0.963 RESID 222 (Y): H 8.162 8.162 8.721 -0.559 RESID 223 (V): N 125.985 125.985 125.963 0.022 RESID 223 (V): C 175.171 175.171 174.920 0.251 RESID 223 (V): CA 60.198 60.198 61.288 -1.090 RESID 223 (V): CB 33.258 33.258 34.090 -0.832 RESID 223 (V): H 7.957 7.957 8.480 -0.523 RESID 224 (S): N 117.035 117.035 121.021 -3.986 RESID 224 (S): C 176.078 176.078 173.087 2.991 RESID 224 (S): CA 55.947 55.947 55.816 0.130 RESID 224 (S): CB 66.563 66.563 65.359 1.204 RESID 224 (S): H 8.507 8.507 8.311 0.196 RESID 225 (A): N 129.675 129.675 125.042 4.633 RESID 225 (A): C 180.182 180.182 176.322 3.860 RESID 225 (A): CA 53.348 53.348 51.562 1.786 RESID 225 (A): CB 18.736 18.736 19.979 -1.242 RESID 225 (A): H 9.539 9.539 8.506 1.033 RESID 226 (I): N 122.435 122.435 119.769 2.666 RESID 226 (I): C 174.938 174.938 175.072 -0.134 RESID 226 (I): CA 62.123 62.123 60.408 1.715 RESID 226 (I): CB 35.317 35.317 38.473 -3.156 RESID 226 (I): H 7.868 7.868 7.642 0.226 RESID 227 (A): N 130.323 130.323 131.203 -0.880 RESID 227 (A): C 175.445 175.445 176.410 -0.965 RESID 227 (A): CA 53.407 53.407 51.533 1.874 RESID 227 (A): CB 20.555 20.555 19.764 0.791 RESID 227 (A): H 7.464 7.464 8.440 -0.976 RESID 228 (Q): N 124.539 124.539 121.435 3.104 RESID 228 (Q): C 174.675 174.675 175.826 -1.151 RESID 228 (Q): CA 53.260 53.260 53.173 0.087 RESID 228 (Q): CB 33.316 33.316 30.853 2.463 RESID 228 (Q): H 8.308 8.308 8.061 0.247 RESID 229 (T): N 118.345 118.345 117.063 1.282 RESID 229 (T): C 172.612 172.612 174.086 -1.474 RESID 229 (T): CA 59.803 59.803 64.050 -4.247 RESID 229 (T): CB 70.192 70.192 69.166 1.026 RESID 229 (T): H 8.040 8.040 8.367 -0.327 RESID 230 (E): N 121.363 121.363 129.013 -7.650 RESID 230 (E): C 176.736 176.736 175.405 1.331 RESID 230 (E): CA 57.048 57.048 53.855 3.193 RESID 230 (E): CB 29.811 29.811 29.055 0.756 RESID 230 (E): H 7.787 7.787 8.259 -0.472 RESID 231 (K): N 122.827 122.827 120.144 2.683 RESID 231 (K): C 177.532 177.532 176.918 0.614 RESID 231 (K): CA 56.806 56.806 55.861 0.945 RESID 231 (K): CB 32.285 32.285 33.127 -0.842 RESID 231 (K): H 8.340 8.340 7.763 0.577 RESID 232 (S): N 120.023 120.023 115.288 4.735 RESID 232 (S): C 175.224 175.224 175.069 0.155 RESID 232 (S): CA 58.221 58.221 58.995 -0.774 RESID 232 (S): CB 63.872 63.872 62.970 0.902 RESID 232 (S): H 8.784 8.784 8.391 0.393 RESID 233 (I): N 123.262 123.262 124.137 -0.875 RESID 233 (I): C 176.907 176.907 175.451 1.456 RESID 233 (I): CA 61.030 61.030 62.009 -0.979 RESID 233 (I): CB 38.409 38.409 38.028 0.382 RESID 233 (I): H 8.299 8.299 8.368 -0.069 RESID 234 (E): N 124.479 124.479 117.486 6.993 RESID 234 (E): C 176.583 176.583 175.583 1.000 RESID 234 (E): CA 56.342 56.342 57.245 -0.903 RESID 234 (E): CB 30.060 30.060 27.413 2.647 RESID 234 (E): H 8.386 8.386 8.279 0.107 RESID 235 (D): N 121.753 121.753 118.886 2.867 RESID 235 (D): C 176.217 176.217 176.359 -0.142 RESID 235 (D): CA 54.345 54.345 55.594 -1.249 RESID 235 (D): CB 41.157 41.157 41.331 -0.173 RESID 235 (D): H 8.365 8.365 8.394 -0.029 RESID 236 (N): N 119.728 119.728 119.182 0.546 RESID 236 (N): C 173.890 173.890 173.394 0.496 RESID 236 (N): CA 51.358 51.358 52.007 -0.649 RESID 236 (N): CB 38.745 38.745 38.179 0.565 RESID 236 (N): H 8.412 8.412 8.469 -0.057 RESID 237 (P): C 177.574 177.574 177.825 -0.251 RESID 237 (P): CA 63.402 63.402 63.249 0.153 RESID 237 (P): CB 31.773 31.773 32.470 -0.697 RESID 238 (E): N 120.296 120.296 123.369 -3.073 RESID 238 (E): C 177.073 177.073 177.313 -0.240 RESID 238 (E): CA 56.671 56.671 58.494 -1.823 RESID 238 (E): CB 29.638 29.638 29.162 0.476 RESID 238 (E): H 8.400 8.400 8.782 -0.382 RESID 239 (I): N 121.545 121.545 118.657 2.888 RESID 239 (I): C 175.973 175.973 175.469 0.504 RESID 239 (I): CA 61.147 61.147 61.534 -0.387 RESID 239 (I): CB 38.523 38.523 37.592 0.931 RESID 239 (I): H 8.029 8.029 7.860 0.169 N HA C CA CB H RESID 3 (A): 3.397 ----- 3.072 0.372 -0.724 0.835 RESID 4 (A): 3.367 ----- 1.799 -0.158 -0.451 -0.160 RESID 5 (D): 3.018 ----- 0.037 0.091 -2.391 0.273 RESID 6 (L): -2.002 ----- -0.546 -0.688 2.923 0.907 RESID 7 (E): -4.474 ----- 1.092 -1.091 1.429 0.399 RESID 8 (L): -9.711 ----- 2.253 -1.472 2.811 -0.037 RESID 9 (E): -4.151 ----- 0.457 0.888 1.088 0.162 RESID 10 (R): 4.445 ----- 0.884 2.768 -1.530 0.752 RESID 11 (A): -0.681 ----- 1.166 -0.384 2.200 0.718 RESID 12 (A): -2.850 ----- 1.278 0.089 2.571 -0.092 RESID 13 (D): 0.838 ----- 1.513 1.337 -1.965 0.266 RESID 14 (V): 1.517 ----- -0.526 0.100 -1.102 0.506 RESID 15 (K): -1.056 ----- -0.740 0.031 -0.514 -0.822 RESID 16 (W): -1.962 ----- 1.138 0.870 -0.372 0.144 RESID 17 (E): 5.538 ----- 0.316 -1.865 -0.328 0.783 RESID 18 (D): 5.561 ----- 0.884 1.710 0.540 0.448 RESID 19 (Q): 1.282 ----- -0.032 0.190 -0.025 0.859 RESID 20 (A): 0.175 ----- 0.494 -0.525 1.453 -0.271 RESID 21 (E): -3.423 ----- -0.880 1.542 0.089 0.019 RESID 22 (I): -3.939 ----- 1.845 -2.349 1.809 -0.472 RESID 23 (S): -2.319 ----- 5.604 0.132 -1.176 0.114 RESID 24 (G): 1.421 ----- 0.681 0.052 ----- 0.118 RESID 25 (S): -2.268 ----- -0.669 -1.166 1.230 -0.700 RESID 26 (S): -10.294 ----- -0.089 -1.365 -0.594 0.537 RESID 27 (P): ----- ----- -1.119 0.268 0.011 ----- RESID 28 (I): -2.572 ----- 0.335 0.176 1.987 -0.216 RESID 29 (L): -3.241 ----- 0.729 -0.444 0.937 0.561 RESID 30 (S): -1.976 ----- ----- 0.774 -0.139 0.457 RESID 31 (I): -0.198 ----- 1.835 -0.332 1.600 0.172 RESID 32 (T): 2.761 ----- -0.599 0.005 1.025 0.508 RESID 33 (I): -2.336 ----- 2.108 -0.496 0.555 -0.107 RESID 34 (S): -1.115 ----- 2.016 1.397 0.592 0.541 RESID 35 (E): -6.039 ----- 0.769 -0.023 -0.265 -0.240 RESID 36 (D): -4.598 ----- 0.803 -1.991 -2.441 -0.679 RESID 37 (G): -0.805 ----- 1.136 1.778 ----- -0.355 RESID 38 (S): 0.587 ----- 1.590 1.563 -0.799 0.303 RESID 39 (M): 3.437 ----- 2.459 -0.438 -1.033 0.569 RESID 40 (S): -2.911 ----- 0.483 0.876 -1.568 -0.479 RESID 41 (I): 0.938 ----- 1.126 1.777 1.629 0.349 RESID 42 (K): 6.461 ----- 1.085 -2.271 1.638 0.065 RESID 46 (E): ----- ----- ----- ----- ----- -0.196 RESID 47 (E): -2.587 ----- 1.286 0.667 1.199 -0.110 RESID 48 (Q): -2.717 ----- 2.177 -0.468 -0.681 0.381 RESID 49 (T): -3.459 ----- 2.045 -0.448 0.267 -0.233 RESID 50 (L): -1.681 ----- 2.324 0.564 -1.137 -0.076 RESID 51 (G): 2.205 ----- 1.577 0.056 ----- 0.528 RESID 54 (G): ----- ----- 1.702 -0.223 ----- ----- RESID 55 (S): -3.922 ----- 1.146 1.311 0.244 0.358 RESID 56 (G): -0.160 ----- 1.501 -0.120 ----- 0.757 RESID 59 (G): ----- ----- -0.065 -1.262 ----- ----- RESID 60 (E): -1.890 ----- 0.565 0.231 0.250 0.570 RESID 61 (F): 2.256 ----- -0.563 -2.153 -0.564 0.897 RESID 62 (A): 4.027 ----- 2.068 1.603 1.562 -0.284 RESID 63 (G): -1.135 ----- 0.669 -0.112 ----- 0.317 RESID 64 (V): 3.371 ----- 3.159 2.621 -2.495 -0.110 RESID 65 (L): 5.818 ----- 1.811 0.800 -3.362 -0.109 RESID 66 (W): -4.056 ----- 0.744 1.792 0.620 0.021 RESID 67 (D): -3.347 ----- 0.769 -0.722 0.298 -0.475 RESID 68 (V): -0.628 ----- 1.075 1.993 -1.104 0.164 RESID 69 (P): ----- ----- 1.488 0.029 -0.617 ----- RESID 70 (S): 2.359 ----- -1.145 1.274 -1.102 0.363 RESID 73 (P): ----- ----- 1.945 -0.690 1.410 ----- RESID 74 (V): -0.415 ----- 2.037 2.364 -2.164 0.091 RESID 75 (G): 3.645 ----- 0.417 0.313 ----- 0.126 RESID 76 (K): 1.458 ----- 0.809 -1.203 0.142 -0.169 RESID 77 (A): 5.116 ----- 1.705 1.125 -0.673 0.799 RESID 81 (D): -0.538 ----- 3.006 3.383 -3.122 -0.247 RESID 82 (G): 0.944 ----- 0.049 -0.351 ----- 0.299 RESID 83 (A): -0.651 ----- 1.657 -0.537 -0.819 1.258 RESID 84 (Y): -0.641 ----- 0.297 -0.043 -0.783 0.444 RESID 85 (R): -4.876 ----- 0.768 0.384 -0.463 0.077 RESID 86 (I): -3.942 ----- 0.886 0.237 -0.458 0.189 RESID 87 (K): -1.257 ----- -0.219 0.243 -0.063 0.793 RESID 88 (Q): -4.218 ----- 2.051 -1.000 3.465 0.560 RESID 89 (K): 1.170 ----- 0.807 2.478 -1.692 1.078 RESID 90 (G): 4.076 ----- 0.251 0.463 ----- -0.599 RESID 91 (I): -3.617 ----- 1.013 -2.439 3.047 -0.469 RESID 92 (L): -1.166 ----- 1.678 -0.699 -1.066 0.248 RESID 93 (G): 0.729 ----- 3.026 -0.533 ----- 0.363 RESID 94 (Y): 1.449 ----- 2.083 3.092 -1.795 0.673 RESID 95 (S): 0.063 ----- 1.701 0.130 0.161 -0.321 RESID 96 (Q): -0.913 ----- ----- 1.122 -0.795 1.061 RESID 97 (I): 0.086 ----- 0.187 0.272 -0.273 0.287 RESID 98 (G): 0.299 ----- -0.491 0.607 ----- -0.131 RESID 99 (A): 2.997 ----- 1.120 -0.091 1.569 0.899 RESID 100 (G): -1.244 ----- 2.333 1.211 ----- 0.142 RESID 101 (V): -3.740 ----- 2.033 -0.176 1.881 -0.118 RESID 102 (Y): 3.374 ----- 1.711 -0.325 0.942 1.003 RESID 103 (K): 2.414 ----- 0.103 1.304 0.568 0.578 RESID 104 (E): 4.866 ----- 1.513 -2.448 -1.155 0.154 RESID 105 (G): -0.846 ----- 1.252 0.844 ----- 0.707 RESID 106 (T): 5.869 ----- 1.447 1.124 0.244 -0.159 RESID 107 (F): 4.465 ----- 0.214 2.079 -1.489 0.848 RESID 108 (H): 0.638 ----- 0.848 1.011 -1.074 0.002 RESID 109 (T): 0.485 ----- 0.719 1.030 -2.485 0.215 RESID 110 (M): -3.116 ----- 0.649 -0.571 0.274 -0.147 RESID 111 (W): 0.149 ----- 1.135 -0.210 -3.385 -1.285 RESID 112 (H): -5.825 ----- -0.544 1.041 0.025 0.528 RESID 113 (V): -0.679 ----- -0.501 0.577 -0.611 -0.331 RESID 114 (T): -7.075 ----- ----- 0.799 -0.108 -1.093 RESID 115 (R): -0.779 ----- 0.142 2.446 1.218 0.924 RESID 116 (G): -6.653 ----- 0.282 0.320 ----- -0.310 RESID 117 (A): -1.543 ----- 2.208 1.692 -2.005 0.001 RESID 118 (V): 0.233 ----- 0.068 -3.569 -1.199 0.471 RESID 119 (L): -5.444 ----- 0.232 -1.068 0.496 -0.710 RESID 120 (M): -0.922 -0.827 ----- ----- -22.213 -0.128 RESID 121 (H): 0.573 ----- 0.779 -0.066 0.356 -0.067 RESID 122 (K): -0.899 ----- 1.904 -0.485 -1.230 0.797 RESID 123 (G): 0.839 ----- 0.085 0.324 ----- 0.139 RESID 124 (K): -0.807 ----- 0.147 -0.244 -0.350 0.017 RESID 125 (R): -0.162 ----- 0.664 1.111 1.183 -0.159 RESID 126 (I): -1.787 ----- 0.708 1.169 0.793 1.293 RESID 127 (E): -4.227 ----- 0.946 1.560 -1.634 0.153 RESID 129 (S): ----- ----- -0.327 -0.838 1.925 ----- RESID 130 (W): 0.197 ----- -0.480 0.814 -1.428 -0.128 RESID 131 (A): -4.349 ----- 0.612 -0.229 1.204 -0.730 RESID 132 (D): -7.250 ----- 1.421 -0.688 -0.113 -1.081 RESID 133 (V): -0.341 ----- 1.538 2.655 -0.933 0.067 RESID 134 (K): 2.264 ----- 1.165 0.933 -0.563 -0.336 RESID 135 (K): -1.268 ----- 1.139 1.588 0.501 -0.792 RESID 136 (D): -0.265 ----- 0.609 -0.826 -2.070 -0.326 RESID 137 (L): -1.516 ----- 0.123 0.340 1.085 -0.695 RESID 138 (I): -6.777 ----- -1.633 1.019 0.702 -0.164 RESID 139 (S): -2.548 ----- 1.909 0.133 1.574 1.016 RESID 140 (Y): -4.579 ----- 0.890 -2.057 1.403 1.215 RESID 141 (G): -3.371 ----- 0.648 1.135 ----- -0.021 RESID 142 (G): -3.318 ----- 0.586 -0.606 ----- -0.525 RESID 143 (G): -2.810 ----- 1.289 -0.822 ----- 1.077 RESID 144 (W): -3.466 ----- 4.720 4.772 -1.335 -0.104 RESID 145 (K): -0.806 ----- 3.115 -0.328 3.150 4.293 RESID 146 (L): -4.712 ----- 1.708 0.134 -4.208 -2.411 RESID 147 (E): 4.572 ----- 1.261 -1.076 4.712 0.561 RESID 148 (G): 3.686 ----- 0.345 2.075 ----- 0.076 RESID 149 (E): 4.537 ----- 0.857 -0.269 0.900 0.242 RESID 150 (W): 0.822 ----- -0.147 1.149 -2.155 0.831 RESID 151 (K): 0.761 ----- -1.703 -1.089 0.950 -0.718 RESID 152 (E): -4.132 ----- 0.635 0.483 -0.785 -0.449 RESID 153 (G): -0.132 ----- 1.097 -0.109 ----- -0.705 RESID 154 (E): -2.299 ----- 2.126 1.583 -1.012 0.426 RESID 155 (E): ----- ----- 0.281 0.667 3.080 ----- RESID 156 (V): -7.179 ----- 0.227 -1.384 1.911 0.369 RESID 157 (Q): -2.620 ----- 2.258 0.283 -2.643 0.942 RESID 158 (V): -3.796 ----- 0.825 -0.039 -1.933 0.137 RESID 159 (L): 1.409 ----- -1.481 -0.062 -1.770 -0.036 RESID 160 (A): -5.360 ----- 2.713 1.475 -2.798 -0.878 RESID 161 (L): 2.843 ----- -1.229 -1.810 -2.464 -0.388 RESID 162 (E): -6.039 ----- 1.582 1.413 -1.001 -0.611 RESID 163 (P): ----- ----- 1.660 -0.062 0.506 ----- RESID 164 (G): -1.471 ----- 0.282 0.871 ----- 0.280 RESID 165 (K): -1.832 ----- 1.513 -0.855 -0.690 0.132 RESID 166 (N): 1.452 ----- 0.247 0.258 -2.179 0.234 RESID 167 (P): ----- ----- -0.909 1.170 -1.510 ----- RESID 168 (R): 1.829 ----- -2.285 0.759 -0.785 -0.788 RESID 169 (A): -0.834 ----- 0.669 -0.488 -0.534 -0.169 RESID 170 (V): -2.064 ----- -0.452 0.552 -0.635 -0.254 RESID 171 (Q): 1.214 ----- -0.821 -1.425 0.776 0.826 RESID 172 (T): -1.562 ----- -1.524 0.186 -0.673 0.260 RESID 173 (K): -1.424 ----- -0.993 -1.668 -0.202 -0.562 RESID 174 (P): ----- ----- 3.053 ----- ----- ----- RESID 175 (G): 2.171 ----- 1.145 -0.652 ----- 0.652 RESID 176 (L): -1.526 ----- 0.502 0.694 0.154 0.241 RESID 177 (F): -1.539 ----- 0.503 -3.074 -0.750 0.739 RESID 178 (K): -4.468 ----- 1.103 0.049 -0.385 0.473 RESID 179 (T): -6.621 ----- 1.984 -1.639 1.251 -0.097 RESID 180 (N): ----- ----- -0.907 -0.451 -1.255 ----- RESID 181 (A): 0.795 ----- 0.539 -1.945 0.259 0.207 RESID 182 (G): 4.167 ----- 2.249 0.036 ----- -0.123 RESID 183 (T): 2.676 ----- 0.413 0.191 1.314 0.423 RESID 184 (I): -3.486 ----- -0.239 -0.575 1.748 0.448 RESID 185 (G): -0.497 ----- -0.169 2.428 ----- 0.482 RESID 186 (A): -4.941 ----- 1.664 -1.078 -1.371 -1.633 RESID 187 (V): -2.779 ----- 1.635 -1.760 -0.736 0.930 RESID 188 (S): 2.974 ----- 1.013 -3.555 -0.479 1.028 RESID 189 (L): -7.384 ----- 0.323 -0.761 0.424 -0.822 RESID 190 (D): 4.105 ----- -0.914 -0.640 -1.030 0.196 RESID 191 (F): 4.150 ----- 0.215 -1.241 3.255 -1.348 RESID 192 (S): -4.620 ----- ----- 2.036 -1.097 0.882 RESID 194 (G): ----- ----- 4.081 -0.143 ----- ----- RESID 195 (T): 5.416 ----- 0.547 5.175 -2.149 4.145 RESID 196 (S): 11.992 ----- -2.585 -0.020 6.454 4.153 RESID 197 (G): -0.983 ----- -1.292 -0.540 ----- 1.915 RESID 198 (S): -4.134 ----- ----- 2.026 -1.415 0.243 RESID 199 (P): ----- ----- -2.133 -0.309 0.184 ----- RESID 200 (I): -6.012 ----- 0.976 -0.946 -0.086 0.307 RESID 201 (I): -1.594 ----- 1.403 0.239 2.361 1.348 RESID 202 (D): 2.098 ----- 1.716 -0.517 -0.470 0.806 RESID 203 (K): -5.327 ----- 1.489 -0.171 -0.790 -0.528 RESID 204 (K): 0.624 ----- 0.739 -0.433 -1.126 0.072 RESID 205 (G): 2.749 ----- 0.639 0.483 ----- 1.323 RESID 206 (K): -1.457 ----- 0.358 -1.001 -0.566 0.554 RESID 207 (V): -2.930 ----- 1.378 0.122 -1.801 0.314 RESID 208 (V): -3.758 ----- -0.311 -2.305 -2.123 0.547 RESID 209 (G): -3.514 ----- -1.487 -0.628 ----- -0.364 RESID 210 (L): -2.601 ----- 2.571 -0.762 -2.081 0.702 RESID 211 (Y): -1.771 ----- -0.813 -0.298 2.903 0.355 RESID 212 (G): -3.043 ----- -0.139 2.378 ----- -0.329 RESID 213 (N): 4.530 ----- 0.511 0.697 1.535 1.216 RESID 214 (G): 1.706 ----- 0.024 1.520 ----- -0.400 RESID 215 (V): -6.572 ----- -1.146 -1.586 -0.044 -0.097 RESID 216 (V): -8.051 ----- 3.139 -3.325 1.431 -0.539 RESID 217 (T): -1.858 ----- 4.709 1.613 -1.730 0.634 RESID 219 (S): -3.034 ----- 1.023 -0.670 0.524 -0.658 RESID 220 (G): 2.158 ----- 1.588 0.019 ----- 0.529 RESID 221 (A): 0.747 ----- 0.944 0.832 -3.159 -0.921 RESID 222 (Y): -1.336 ----- 0.552 1.801 0.963 -0.559 RESID 223 (V): 0.022 ----- 0.251 -1.090 -0.832 -0.523 RESID 224 (S): -3.986 ----- 2.991 0.130 1.204 0.196 RESID 225 (A): 4.633 ----- 3.860 1.786 -1.242 1.033 RESID 226 (I): 2.666 ----- -0.134 1.715 -3.156 0.226 RESID 227 (A): -0.880 ----- -0.965 1.874 0.791 -0.976 RESID 228 (Q): 3.104 ----- -1.151 0.087 2.463 0.247 RESID 229 (T): 1.282 ----- -1.474 -4.247 1.026 -0.327 RESID 230 (E): -7.650 ----- 1.331 3.193 0.756 -0.472 RESID 231 (K): 2.683 ----- 0.614 0.945 -0.842 0.577 RESID 232 (S): 4.735 ----- 0.155 -0.774 0.902 0.393 RESID 233 (I): -0.875 ----- 1.456 -0.979 0.382 -0.069 RESID 234 (E): 6.993 ----- 1.000 -0.903 2.647 0.107 RESID 235 (D): 2.867 ----- -0.142 -1.249 -0.173 -0.029 RESID 236 (N): 0.546 ----- 0.496 -0.649 0.565 -0.057 RESID 237 (P): ----- ----- -0.251 0.153 -0.697 ----- RESID 238 (E): -3.073 ----- -0.240 -1.823 0.476 -0.382 RESID 239 (I): 2.888 ----- 0.504 -0.387 0.931 0.169 DATA CS_STAT_INFO N RMS: 3.549 ppm Count: 207 Average Difference: 0.711 +/- 3.486 ppm DATA CS_STAT_INFO HA RMS: 0.827 ppm Count: 1 Average Difference: 0.827 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.498 ppm Count: 216 Average Difference: -0.820 +/- 1.257 ppm DATA CS_STAT_INFO CA RMS: 1.377 ppm Count: 220 Average Difference: -0.118 +/- 1.375 ppm DATA CS_STAT_INFO CB RMS: 2.271 ppm Count: 189 Average Difference: 0.187 +/- 2.269 ppm DATA CS_STAT_INFO HN RMS: 0.791 ppm Count: 208 Average Difference: -0.182 +/- 0.771 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): C 174.818 174.818 173.381 1.437 RESID 2 (S): CA 58.418 58.418 58.608 -0.189 RESID 2 (S): CB 64.052 64.052 63.633 0.419 RESID 3 (A): N 125.940 125.940 124.864 1.076 RESID 3 (A): C 177.844 177.844 175.692 2.152 RESID 3 (A): CA 52.489 52.489 52.917 -0.428 RESID 3 (A): CB 19.149 19.149 17.379 1.770 RESID 3 (A): H 8.433 8.433 8.717 -0.284 RESID 4 (A): N 123.556 123.556 117.740 5.816 RESID 4 (A): C 177.920 177.920 174.589 3.331 RESID 4 (A): CA 52.100 52.100 52.525 -0.425 RESID 4 (A): CB 19.383 19.383 20.139 -0.756 RESID 4 (A): H 8.263 8.263 7.891 0.372 RESID 5 (D): N 120.523 120.523 116.804 3.719 RESID 5 (D): C 176.127 176.127 174.581 1.546 RESID 5 (D): CA 54.679 54.679 53.724 0.955 RESID 5 (D): CB 41.618 41.618 39.822 1.796 RESID 5 (D): H 8.261 8.261 7.836 0.425 RESID 6 (L): N 121.097 121.097 120.917 0.180 RESID 6 (L): C 176.291 176.291 176.762 -0.471 RESID 6 (L): CA 54.140 54.140 54.520 -0.380 RESID 6 (L): CB 43.298 43.298 43.223 0.075 RESID 6 (L): H 8.283 8.283 8.437 -0.154 RESID 7 (E): N 121.518 121.518 118.201 3.317 RESID 7 (E): C 176.537 176.537 174.936 1.601 RESID 7 (E): CA 54.411 54.411 55.423 -1.012 RESID 7 (E): CB 33.355 33.355 34.248 -0.893 RESID 7 (E): H 9.137 9.137 8.679 0.458 RESID 8 (L): N 117.214 117.214 126.481 -9.267 RESID 8 (L): C 178.166 178.166 175.576 2.590 RESID 8 (L): CA 53.556 53.556 54.618 -1.062 RESID 8 (L): CB 44.193 44.193 42.115 2.078 RESID 8 (L): H 8.295 8.295 8.543 -0.248 RESID 9 (E): N 120.924 120.924 125.222 -4.298 RESID 9 (E): C 175.277 175.277 175.453 -0.176 RESID 9 (E): CA 55.153 55.153 54.120 1.032 RESID 9 (E): CB 34.328 34.328 32.867 1.461 RESID 9 (E): H 8.667 8.667 8.572 0.095 RESID 10 (R): N 132.313 132.313 126.690 5.623 RESID 10 (R): C 175.970 175.970 175.127 0.843 RESID 10 (R): CA 59.205 59.205 56.574 2.631 RESID 10 (R): CB 28.592 28.592 29.531 -0.939 RESID 10 (R): H 9.451 9.451 8.946 0.505 RESID 11 (A): N 126.988 126.988 127.553 -0.565 RESID 11 (A): C 177.051 177.051 176.401 0.650 RESID 11 (A): CA 52.299 52.299 52.332 -0.033 RESID 11 (A): CB 23.608 23.608 20.582 3.026 RESID 11 (A): H 9.053 9.053 8.233 0.820 RESID 12 (A): N 116.145 116.145 120.521 -4.376 RESID 12 (A): C 175.963 175.963 175.005 0.958 RESID 12 (A): CA 51.944 51.944 51.659 0.285 RESID 12 (A): CB 22.415 22.415 20.286 2.129 RESID 12 (A): H 7.662 7.662 7.711 -0.049 RESID 13 (D): N 119.698 119.698 118.581 1.117 RESID 13 (D): C 176.304 176.304 175.826 0.478 RESID 13 (D): CA 54.141 54.141 52.817 1.324 RESID 13 (D): CB 41.541 41.541 43.199 -1.658 RESID 13 (D): H 8.554 8.554 8.464 0.090 RESID 14 (V): N 121.604 121.604 121.647 -0.043 RESID 14 (V): C 174.782 174.782 175.297 -0.515 RESID 14 (V): CA 63.357 63.357 63.260 0.097 RESID 14 (V): CB 29.899 29.899 31.717 -1.818 RESID 14 (V): H 8.957 8.957 8.590 0.367 RESID 15 (K): N 124.201 124.201 127.978 -3.777 RESID 15 (K): C 173.508 173.508 175.005 -1.497 RESID 15 (K): CA 54.779 54.779 54.900 -0.121 RESID 15 (K): CB 34.011 34.011 35.742 -1.731 RESID 15 (K): H 6.963 6.963 7.793 -0.830 RESID 16 (W): N 123.000 123.000 127.270 -4.270 RESID 16 (W): C 176.334 176.334 175.014 1.320 RESID 16 (W): CA 57.322 57.322 58.093 -0.771 RESID 16 (W): CB 29.141 29.141 30.057 -0.916 RESID 16 (W): H 8.820 8.820 8.531 0.289 RESID 17 (E): N 132.074 132.074 127.436 4.638 RESID 17 (E): C 176.750 176.750 176.033 0.717 RESID 17 (E): CA 54.573 54.573 54.484 0.089 RESID 17 (E): CB 30.077 30.077 31.552 -1.475 RESID 17 (E): H 9.214 9.214 8.071 1.143 RESID 18 (D): N 126.592 126.592 125.090 1.502 RESID 18 (D): C 177.312 177.312 176.071 1.241 RESID 18 (D): CA 56.970 56.970 54.910 2.060 RESID 18 (D): CB 41.184 41.184 40.211 0.973 RESID 18 (D): H 8.734 8.734 8.354 0.380 RESID 19 (Q): N 117.887 117.887 118.592 -0.705 RESID 19 (Q): C 175.210 175.210 174.798 0.412 RESID 19 (Q): CA 55.079 55.079 54.633 0.446 RESID 19 (Q): CB 27.577 27.577 26.276 1.301 RESID 19 (Q): H 8.751 8.751 7.868 0.883 RESID 20 (A): N 123.133 123.133 123.669 -0.536 RESID 20 (A): C 177.872 177.872 177.104 0.768 RESID 20 (A): CA 51.939 51.939 51.655 0.284 RESID 20 (A): CB 20.176 20.176 18.823 1.353 RESID 20 (A): H 7.358 7.358 7.600 -0.242 RESID 21 (E): N 121.158 121.158 124.054 -2.896 RESID 21 (E): C 174.814 174.814 175.801 -0.987 RESID 21 (E): CA 56.439 56.439 54.771 1.668 RESID 21 (E): CB 30.540 30.540 31.551 -1.011 RESID 21 (E): H 8.068 8.068 7.887 0.181 RESID 22 (I): N 123.532 123.532 126.937 -3.405 RESID 22 (I): C 177.749 177.749 175.970 1.779 RESID 22 (I): CA 59.762 59.762 61.638 -1.875 RESID 22 (I): CB 38.823 38.823 35.443 3.380 RESID 22 (I): H 8.253 8.253 8.834 -0.581 RESID 23 (S): N 120.415 120.415 123.686 -3.271 RESID 23 (S): C 178.931 178.931 174.961 3.970 RESID 23 (S): CA 57.297 57.297 59.132 -1.835 RESID 23 (S): CB 65.028 65.028 65.516 -0.488 RESID 23 (S): H 8.826 8.826 8.423 0.403 RESID 24 (G): N 109.637 109.637 109.730 -0.093 RESID 24 (G): C 173.968 173.968 173.881 0.087 RESID 24 (G): CA 44.986 44.986 45.179 -0.193 RESID 24 (G): H 8.344 8.344 8.084 0.260 RESID 25 (S): N 114.322 114.322 117.583 -3.261 RESID 25 (S): C 173.083 173.083 174.009 -0.926 RESID 25 (S): CA 57.817 57.817 58.370 -0.553 RESID 25 (S): CB 64.378 64.378 63.858 0.520 RESID 25 (S): H 7.512 7.512 8.379 -0.867 RESID 26 (S): N 112.681 112.681 119.351 -6.670 RESID 26 (S): C 172.520 172.520 173.379 -0.859 RESID 26 (S): CA 54.532 54.532 55.739 -1.207 RESID 26 (S): CB 63.513 63.513 64.032 -0.519 RESID 26 (S): H 8.390 8.390 7.640 0.750 RESID 27 (P): C 175.326 175.326 176.532 -1.206 RESID 27 (P): CA 62.891 62.891 63.427 -0.536 RESID 27 (P): CB 32.122 32.122 32.370 -0.248 RESID 28 (I): N 117.805 117.805 120.816 -3.011 RESID 28 (I): C 176.830 176.830 175.738 1.092 RESID 28 (I): CA 60.928 60.928 59.194 1.734 RESID 28 (I): CB 38.464 38.464 38.714 -0.250 RESID 28 (I): H 8.068 8.068 7.972 0.096 RESID 29 (L): N 126.813 126.813 125.797 1.016 RESID 29 (L): C 176.201 176.201 175.322 0.879 RESID 29 (L): CA 53.655 53.655 52.455 1.200 RESID 29 (L): CB 46.154 46.154 45.174 0.980 RESID 29 (L): H 8.740 8.740 8.278 0.462 RESID 30 (S): N 118.818 118.818 115.747 3.071 RESID 30 (S): CA 58.364 58.364 57.492 0.872 RESID 30 (S): CB 63.522 63.522 64.532 -1.010 RESID 30 (S): H 8.920 8.920 8.336 0.584 RESID 31 (I): N 119.416 119.416 121.667 -2.251 RESID 31 (I): C 176.112 176.112 174.106 2.006 RESID 31 (I): CA 58.478 58.478 60.520 -2.042 RESID 31 (I): CB 42.961 42.961 41.939 1.022 RESID 31 (I): H 8.291 8.291 7.841 0.450 RESID 32 (T): N 115.858 115.858 121.965 -6.107 RESID 32 (T): C 173.764 173.764 173.551 0.213 RESID 32 (T): CA 60.786 60.786 61.737 -0.951 RESID 32 (T): CB 70.836 70.836 68.837 2.000 RESID 32 (T): H 8.908 8.908 8.164 0.744 RESID 33 (I): N 124.516 124.516 128.003 -3.487 RESID 33 (I): C 177.171 177.171 174.455 2.716 RESID 33 (I): CA 61.153 61.153 60.548 0.605 RESID 33 (I): CB 39.260 39.260 39.589 -0.329 RESID 33 (I): H 8.623 8.623 8.723 -0.100 RESID 34 (S): N 123.627 123.627 123.667 -0.040 RESID 34 (S): C 176.264 176.264 172.636 3.628 RESID 34 (S): CA 58.294 58.294 57.724 0.570 RESID 34 (S): CB 64.470 64.470 65.556 -1.086 RESID 34 (S): H 8.832 8.832 8.246 0.586 RESID 35 (E): N 119.589 119.589 121.109 -1.520 RESID 35 (E): C 176.550 176.550 176.779 -0.229 RESID 35 (E): CA 59.132 59.132 57.809 1.323 RESID 35 (E): CB 28.634 28.634 28.514 0.120 RESID 35 (E): H 8.838 8.838 8.991 -0.153 RESID 36 (D): N 114.406 114.406 116.019 -1.613 RESID 36 (D): C 177.064 177.064 176.949 0.115 RESID 36 (D): CA 52.677 52.677 56.131 -3.454 RESID 36 (D): CB 39.890 39.890 39.856 0.034 RESID 36 (D): H 7.709 7.709 8.377 -0.668 RESID 37 (G): N 107.447 107.447 107.128 0.319 RESID 37 (G): C 175.396 175.396 174.496 0.900 RESID 37 (G): CA 46.784 46.784 45.205 1.579 RESID 37 (G): H 8.064 8.064 7.889 0.175 RESID 38 (S): N 116.895 116.895 118.277 -1.382 RESID 38 (S): C 174.769 174.769 173.424 1.345 RESID 38 (S): CA 58.731 58.731 58.159 0.572 RESID 38 (S): CB 63.539 63.539 63.151 0.388 RESID 38 (S): H 8.033 8.033 7.970 0.063 RESID 39 (M): N 125.939 125.939 128.543 -2.604 RESID 39 (M): C 176.098 176.098 174.026 2.072 RESID 39 (M): CA 55.144 55.144 54.877 0.267 RESID 39 (M): CB 34.528 34.528 35.579 -1.051 RESID 39 (M): H 9.170 9.170 8.290 0.880 RESID 40 (S): N 114.565 114.565 117.860 -3.295 RESID 40 (S): C 173.430 173.430 172.814 0.616 RESID 40 (S): CA 57.071 57.071 56.688 0.383 RESID 40 (S): CB 65.778 65.778 66.854 -1.076 RESID 40 (S): H 8.443 8.443 8.643 -0.200 RESID 41 (I): N 124.144 124.144 121.425 2.719 RESID 41 (I): C 177.097 177.097 176.899 0.198 RESID 41 (I): CA 62.405 62.405 59.424 2.981 RESID 41 (I): CB 37.829 37.829 38.236 -0.407 RESID 41 (I): H 8.910 8.910 8.559 0.351 RESID 42 (K): N 129.562 129.562 127.727 1.835 RESID 42 (K): C 176.844 176.844 175.431 1.413 RESID 42 (K): CA 57.101 57.101 56.942 0.159 RESID 42 (K): CB 32.713 32.713 30.413 2.300 RESID 42 (K): H 8.661 8.661 8.462 0.199 RESID 46 (E): H 8.296 8.296 8.759 -0.463 RESID 47 (E): N 122.151 122.151 116.947 5.204 RESID 47 (E): C 177.260 177.260 175.583 1.677 RESID 47 (E): CA 56.772 56.772 57.451 -0.679 RESID 47 (E): CB 29.912 29.912 29.272 0.640 RESID 47 (E): H 8.471 8.471 8.190 0.281 RESID 48 (Q): N 121.644 121.644 117.631 4.013 RESID 48 (Q): C 176.917 176.917 175.164 1.753 RESID 48 (Q): CA 55.839 55.839 54.731 1.108 RESID 48 (Q): CB 29.274 29.274 30.467 -1.193 RESID 48 (Q): H 8.486 8.486 8.419 0.067 RESID 49 (T): N 115.991 115.991 115.185 0.806 RESID 49 (T): C 175.373 175.373 175.203 0.170 RESID 49 (T): CA 61.987 61.987 62.274 -0.287 RESID 49 (T): CB 69.915 69.915 68.845 1.070 RESID 49 (T): H 8.271 8.271 8.606 -0.335 RESID 50 (L): N 124.864 124.864 121.653 3.211 RESID 50 (L): C 178.744 178.744 177.299 1.445 RESID 50 (L): CA 55.600 55.600 55.708 -0.108 RESID 50 (L): CB 41.789 41.789 41.722 0.067 RESID 50 (L): H 8.387 8.387 7.764 0.623 RESID 51 (G): N 109.791 109.791 112.456 -2.665 RESID 51 (G): C 175.578 175.578 174.168 1.410 RESID 51 (G): CA 45.461 45.461 45.615 -0.154 RESID 51 (G): H 8.442 8.442 8.320 0.122 RESID 54 (G): C 175.240 175.240 174.238 1.002 RESID 54 (G): CA 44.919 44.919 44.510 0.409 RESID 55 (S): N 115.566 115.566 119.358 -3.792 RESID 55 (S): C 176.034 176.034 175.152 0.882 RESID 55 (S): CA 58.579 58.579 58.088 0.491 RESID 55 (S): CB 63.944 63.944 62.393 1.551 RESID 55 (S): H 8.364 8.364 8.655 -0.291 RESID 56 (G): N 110.809 110.809 112.469 -1.660 RESID 56 (G): C 175.569 175.569 173.873 1.696 RESID 56 (G): CA 45.599 45.599 45.350 0.249 RESID 56 (G): H 8.533 8.533 8.248 0.285 RESID 59 (G): C 174.320 174.320 174.534 -0.214 RESID 59 (G): CA 45.298 45.298 45.047 0.251 RESID 60 (E): N 121.154 121.154 123.647 -2.493 RESID 60 (E): C 177.130 177.130 176.856 0.274 RESID 60 (E): CA 56.817 56.817 54.795 2.022 RESID 60 (E): CB 29.884 29.884 28.330 1.554 RESID 60 (E): H 8.309 8.309 8.051 0.258 RESID 61 (F): N 120.679 120.679 124.777 -4.098 RESID 61 (F): C 176.283 176.283 175.497 0.786 RESID 61 (F): CA 57.649 57.649 61.213 -3.564 RESID 61 (F): CB 39.121 39.121 38.087 1.034 RESID 61 (F): H 8.336 8.336 8.560 -0.224 RESID 62 (A): N 126.042 126.042 121.192 4.850 RESID 62 (A): C 178.416 178.416 177.630 0.786 RESID 62 (A): CA 52.718 52.718 53.647 -0.929 RESID 62 (A): CB 19.000 19.000 18.643 0.357 RESID 62 (A): H 8.117 8.117 8.142 -0.025 RESID 63 (G): N 107.177 107.177 104.700 2.477 RESID 63 (G): C 174.354 174.354 174.099 0.255 RESID 63 (G): CA 45.255 45.255 44.586 0.669 RESID 63 (G): H 7.633 7.633 7.464 0.169 RESID 64 (V): N 119.038 119.038 116.295 2.743 RESID 64 (V): C 176.436 176.436 174.788 1.648 RESID 64 (V): CA 62.228 62.228 62.632 -0.404 RESID 64 (V): CB 32.332 32.332 31.271 1.061 RESID 64 (V): H 7.828 7.828 7.361 0.467 RESID 65 (L): N 125.286 125.286 116.199 9.087 RESID 65 (L): C 177.003 177.003 175.404 1.599 RESID 65 (L): CA 54.757 54.757 55.233 -0.476 RESID 65 (L): CB 41.759 41.759 42.693 -0.934 RESID 65 (L): H 8.108 8.108 7.253 0.855 RESID 66 (W): N 121.659 121.659 121.864 -0.205 RESID 66 (W): C 176.126 176.126 175.218 0.908 RESID 66 (W): CA 56.961 56.961 55.845 1.116 RESID 66 (W): CB 29.776 29.776 29.252 0.524 RESID 66 (W): H 7.952 7.952 7.532 0.420 RESID 67 (D): N 121.666 121.666 123.123 -1.457 RESID 67 (D): C 176.127 176.127 174.936 1.191 RESID 67 (D): CA 54.200 54.200 53.832 0.368 RESID 67 (D): CB 41.457 41.457 41.230 0.228 RESID 67 (D): H 8.266 8.266 8.506 -0.240 RESID 68 (V): N 121.036 121.036 124.044 -3.008 RESID 68 (V): C 175.255 175.255 174.434 0.821 RESID 68 (V): CA 59.916 59.916 58.972 0.944 RESID 68 (V): CB 32.229 32.229 33.350 -1.121 RESID 68 (V): H 7.954 7.954 8.136 -0.182 RESID 69 (P): C 177.494 177.494 176.945 0.549 RESID 69 (P): CA 63.246 63.246 63.932 -0.686 RESID 69 (P): CB 31.634 31.634 32.297 -0.663 RESID 70 (S): N 117.420 117.420 116.373 1.047 RESID 70 (S): C 172.881 172.881 172.976 -0.095 RESID 70 (S): CA 56.807 56.807 57.691 -0.884 RESID 70 (S): CB 63.403 63.403 63.388 0.015 RESID 70 (S): H 8.402 8.402 7.867 0.535 RESID 73 (P): C 177.762 177.762 177.512 0.250 RESID 73 (P): CA 63.000 63.000 63.846 -0.846 RESID 73 (P): CB 31.595 31.595 30.863 0.732 RESID 74 (V): N 119.837 119.837 119.694 0.143 RESID 74 (V): C 177.459 177.459 176.992 0.467 RESID 74 (V): CA 62.384 62.384 64.296 -1.912 RESID 74 (V): CB 32.410 32.410 31.661 0.749 RESID 74 (V): H 8.187 8.187 8.212 -0.025 RESID 75 (G): N 112.072 112.072 110.217 1.855 RESID 75 (G): C 174.507 174.507 174.638 -0.131 RESID 75 (G): CA 45.145 45.145 45.770 -0.625 RESID 75 (G): H 8.430 8.430 8.730 -0.300 RESID 76 (K): N 121.004 121.004 117.500 3.504 RESID 76 (K): C 177.041 177.041 174.878 2.163 RESID 76 (K): CA 56.142 56.142 56.414 -0.272 RESID 76 (K): CB 32.895 32.895 33.443 -0.548 RESID 76 (K): H 8.207 8.207 8.254 -0.047 RESID 77 (A): N 124.982 124.982 124.041 0.941 RESID 77 (A): C 178.111 178.111 174.816 3.295 RESID 77 (A): CA 52.860 52.860 51.369 1.491 RESID 77 (A): CB 18.986 18.986 19.124 -0.138 RESID 77 (A): H 8.431 8.431 7.610 0.821 RESID 81 (D): N 119.416 119.416 124.908 -5.492 RESID 81 (D): C 177.906 177.906 176.361 1.545 RESID 81 (D): CA 55.828 55.828 55.099 0.729 RESID 81 (D): CB 40.359 40.359 41.146 -0.787 RESID 81 (D): H 7.783 7.783 8.071 -0.288 RESID 82 (G): N 107.560 107.560 112.745 -5.185 RESID 82 (G): C 172.007 172.007 172.064 -0.057 RESID 82 (G): CA 45.403 45.403 45.489 -0.086 RESID 82 (G): H 8.798 8.798 8.472 0.326 RESID 83 (A): N 122.533 122.533 122.172 0.361 RESID 83 (A): C 177.344 177.344 175.665 1.679 RESID 83 (A): CA 50.920 50.920 51.185 -0.265 RESID 83 (A): CB 19.604 19.604 20.386 -0.782 RESID 83 (A): H 9.377 9.377 7.997 1.380 RESID 84 (Y): N 122.717 122.717 122.978 -0.261 RESID 84 (Y): C 175.579 175.579 175.827 -0.248 RESID 84 (Y): CA 57.131 57.131 56.211 0.920 RESID 84 (Y): CB 42.788 42.788 42.636 0.152 RESID 84 (Y): H 9.506 9.506 9.044 0.462 RESID 85 (R): N 116.594 116.594 121.017 -4.423 RESID 85 (R): C 175.587 175.587 175.202 0.385 RESID 85 (R): CA 55.330 55.330 55.356 -0.026 RESID 85 (R): CB 32.676 32.676 31.971 0.705 RESID 85 (R): H 9.170 9.170 8.926 0.244 RESID 86 (I): N 121.076 121.076 126.115 -5.039 RESID 86 (I): C 176.096 176.096 175.558 0.538 RESID 86 (I): CA 61.131 61.131 61.017 0.114 RESID 86 (I): CB 38.654 38.654 38.968 -0.314 RESID 86 (I): H 8.816 8.816 8.466 0.349 RESID 87 (K): N 126.301 126.301 126.257 0.044 RESID 87 (K): C 174.688 174.688 175.097 -0.409 RESID 87 (K): CA 54.547 54.547 54.456 0.091 RESID 87 (K): CB 35.732 35.732 35.852 -0.120 RESID 87 (K): H 9.562 9.562 8.684 0.878 RESID 88 (Q): N 121.343 121.343 122.131 -0.788 RESID 88 (Q): C 176.135 176.135 174.464 1.671 RESID 88 (Q): CA 54.389 54.389 55.181 -0.792 RESID 88 (Q): CB 32.781 32.781 28.949 3.832 RESID 88 (Q): H 9.180 9.180 8.767 0.413 RESID 89 (K): N 131.180 131.180 128.730 2.450 RESID 89 (K): C 176.300 176.300 175.833 0.467 RESID 89 (K): CA 57.509 57.509 55.480 2.029 RESID 89 (K): CB 32.282 32.282 32.611 -0.329 RESID 89 (K): H 9.184 9.184 8.092 1.092 RESID 90 (G): N 115.574 115.574 113.546 2.028 RESID 90 (G): C 175.100 175.100 175.146 -0.046 RESID 90 (G): CA 44.353 44.353 44.484 -0.131 RESID 90 (G): H 7.976 7.976 8.137 -0.161 RESID 91 (I): N 120.578 120.578 122.552 -1.974 RESID 91 (I): C 176.607 176.607 176.739 -0.132 RESID 91 (I): CA 58.446 58.446 62.406 -3.960 RESID 91 (I): CB 37.677 37.677 37.685 -0.008 RESID 91 (I): H 8.412 8.412 8.575 -0.163 RESID 92 (L): N 118.690 118.690 114.659 4.031 RESID 92 (L): C 177.453 177.453 176.802 0.651 RESID 92 (L): CA 54.556 54.556 54.250 0.306 RESID 92 (L): CB 41.478 41.478 42.341 -0.863 RESID 92 (L): H 8.300 8.300 7.632 0.668 RESID 93 (G): N 107.203 107.203 107.666 -0.463 RESID 93 (G): C 174.004 174.004 173.249 0.755 RESID 93 (G): CA 44.548 44.548 45.492 -0.944 RESID 93 (G): H 7.405 7.405 7.067 0.338 RESID 94 (Y): N 120.715 120.715 122.826 -2.111 RESID 94 (Y): C 177.338 177.338 176.006 1.332 RESID 94 (Y): CA 58.629 58.629 57.472 1.157 RESID 94 (Y): CB 40.670 40.670 40.386 0.284 RESID 94 (Y): H 8.964 8.964 8.858 0.106 RESID 95 (S): N 115.389 115.389 114.384 1.005 RESID 95 (S): C 174.208 174.208 172.128 2.080 RESID 95 (S): CA 57.526 57.526 57.504 0.022 RESID 95 (S): CB 65.490 65.490 65.470 0.020 RESID 95 (S): H 8.603 8.603 8.645 -0.042 RESID 96 (Q): N 125.159 125.159 127.506 -2.347 RESID 96 (Q): CA 56.214 56.214 55.456 0.758 RESID 96 (Q): CB 28.207 28.207 30.131 -1.924 RESID 96 (Q): H 9.368 9.368 8.703 0.665 RESID 97 (I): N 119.920 119.920 119.768 0.152 RESID 97 (I): C 175.406 175.406 174.747 0.659 RESID 97 (I): CA 60.743 60.743 60.036 0.707 RESID 97 (I): CB 38.883 38.883 39.687 -0.804 RESID 97 (I): H 8.646 8.646 8.592 0.054 RESID 98 (G): N 107.772 107.772 108.497 -0.725 RESID 98 (G): C 171.754 171.754 172.198 -0.444 RESID 98 (G): CA 46.304 46.304 45.943 0.361 RESID 98 (G): H 7.696 7.696 7.992 -0.296 RESID 99 (A): N 123.594 123.594 122.188 1.406 RESID 99 (A): C 176.061 176.061 175.322 0.739 RESID 99 (A): CA 50.975 50.975 51.233 -0.258 RESID 99 (A): CB 23.502 23.502 22.239 1.263 RESID 99 (A): H 9.138 9.138 8.416 0.722 RESID 100 (G): N 104.159 104.159 105.804 -1.645 RESID 100 (G): C 173.928 173.928 172.390 1.538 RESID 100 (G): CA 46.905 46.905 45.980 0.925 RESID 100 (G): H 8.789 8.789 8.586 0.203 RESID 101 (V): N 115.725 115.725 117.295 -1.570 RESID 101 (V): C 175.575 175.575 174.160 1.415 RESID 101 (V): CA 59.960 59.960 60.311 -0.351 RESID 101 (V): CB 36.539 36.539 33.409 3.130 RESID 101 (V): H 8.390 8.390 8.477 -0.087 RESID 102 (Y): N 134.432 134.432 129.377 5.055 RESID 102 (Y): C 175.713 175.713 173.660 2.053 RESID 102 (Y): CA 57.449 57.449 56.498 0.951 RESID 102 (Y): CB 41.243 41.243 38.895 2.348 RESID 102 (Y): H 10.090 10.090 8.933 1.157 RESID 103 (K): N 127.768 127.768 128.647 -0.879 RESID 103 (K): C 175.474 175.474 176.143 -0.669 RESID 103 (K): CA 56.447 56.447 53.132 3.315 RESID 103 (K): CB 36.408 36.408 35.686 0.722 RESID 103 (K): H 8.975 8.975 8.380 0.595 RESID 104 (E): N 126.073 126.073 124.863 1.210 RESID 104 (E): C 177.314 177.314 176.644 0.670 RESID 104 (E): CA 56.763 56.763 57.290 -0.527 RESID 104 (E): CB 27.964 27.964 27.739 0.225 RESID 104 (E): H 9.303 9.303 8.613 0.690 RESID 105 (G): N 104.651 104.651 113.851 -9.200 RESID 105 (G): C 174.420 174.420 173.317 1.103 RESID 105 (G): CA 45.847 45.847 44.864 0.983 RESID 105 (G): H 8.586 8.586 8.301 0.285 RESID 106 (T): N 117.019 117.019 116.202 0.817 RESID 106 (T): C 172.846 172.846 172.170 0.676 RESID 106 (T): CA 60.955 60.955 62.152 -1.197 RESID 106 (T): CB 71.878 71.878 71.300 0.578 RESID 106 (T): H 7.478 7.478 7.455 0.023 RESID 107 (F): N 126.127 126.127 127.600 -1.473 RESID 107 (F): C 173.267 173.267 173.346 -0.079 RESID 107 (F): CA 57.375 57.375 56.243 1.132 RESID 107 (F): CB 40.046 40.046 41.777 -1.731 RESID 107 (F): H 9.007 9.007 8.836 0.171 RESID 108 (H): N 126.799 126.799 127.451 -0.652 RESID 108 (H): C 174.178 174.178 173.614 0.564 RESID 108 (H): CA 55.778 55.778 54.717 1.061 RESID 108 (H): CB 30.587 30.587 33.085 -2.498 RESID 108 (H): H 7.972 7.972 8.591 -0.619 RESID 109 (T): N 116.641 116.641 115.267 1.374 RESID 109 (T): C 173.754 173.754 172.968 0.786 RESID 109 (T): CA 60.602 60.602 59.390 1.212 RESID 109 (T): CB 67.918 67.918 70.800 -2.882 RESID 109 (T): H 8.946 8.946 8.559 0.387 RESID 110 (M): N 116.709 116.709 120.223 -3.514 RESID 110 (M): C 177.998 177.998 176.390 1.608 RESID 110 (M): CA 55.200 55.200 55.699 -0.499 RESID 110 (M): CB 33.671 33.671 33.672 -0.001 RESID 110 (M): H 8.638 8.638 8.452 0.186 RESID 111 (W): N 125.294 125.294 123.180 2.114 RESID 111 (W): C 178.725 178.725 177.527 1.198 RESID 111 (W): CA 61.379 61.379 61.011 0.368 RESID 111 (W): CB 27.279 27.279 30.547 -3.268 RESID 111 (W): H 7.426 7.426 8.473 -1.047 RESID 112 (H): N 111.409 111.409 116.487 -5.078 RESID 112 (H): C 175.936 175.936 176.478 -0.542 RESID 112 (H): CA 58.899 58.899 57.059 1.839 RESID 112 (H): CB 28.972 28.972 29.234 -0.262 RESID 112 (H): H 9.145 9.145 8.309 0.836 RESID 113 (V): N 119.200 119.200 113.384 5.816 RESID 113 (V): C 176.295 176.295 176.084 0.211 RESID 113 (V): CA 65.278 65.278 64.124 1.153 RESID 113 (V): CB 30.980 30.980 32.331 -1.351 RESID 113 (V): H 7.044 7.044 7.698 -0.654 RESID 114 (T): N 100.665 100.665 111.241 -10.576 RESID 114 (T): CA 60.972 60.972 60.932 0.040 RESID 114 (T): CB 69.811 69.811 70.061 -0.250 RESID 114 (T): H 6.258 6.258 7.361 -1.103 RESID 115 (R): N 120.963 120.963 121.176 -0.213 RESID 115 (R): C 176.193 176.193 175.926 0.267 RESID 115 (R): CA 56.335 56.335 54.527 1.808 RESID 115 (R): CB 31.507 31.507 30.117 1.389 RESID 115 (R): H 8.904 8.904 8.305 0.599 RESID 116 (G): N 100.910 100.910 107.534 -6.624 RESID 116 (G): C 173.731 173.731 173.362 0.369 RESID 116 (G): CA 44.962 44.962 44.961 0.001 RESID 116 (G): H 6.809 6.809 7.371 -0.562 RESID 117 (A): N 120.615 120.615 122.085 -1.470 RESID 117 (A): C 178.516 178.516 176.203 2.313 RESID 117 (A): CA 52.264 52.264 50.746 1.518 RESID 117 (A): CB 19.398 19.398 21.025 -1.627 RESID 117 (A): H 7.333 7.333 7.709 -0.376 RESID 118 (V): N 120.310 120.310 119.882 0.428 RESID 118 (V): C 174.718 174.718 174.891 -0.173 RESID 118 (V): CA 58.428 58.428 61.472 -3.044 RESID 118 (V): CB 31.917 31.917 33.161 -1.244 RESID 118 (V): H 8.421 8.421 8.272 0.149 RESID 119 (L): N 122.335 122.335 128.300 -5.965 RESID 119 (L): C 176.670 176.670 175.882 0.788 RESID 119 (L): CA 52.937 52.937 53.601 -0.664 RESID 119 (L): CB 44.403 44.403 42.873 1.530 RESID 119 (L): H 7.921 7.921 8.475 -0.554 RESID 120 (M): N 116.682 116.682 117.888 -1.206 RESID 120 (M): HA 4.313 4.313 5.163 -0.850 RESID 120 (M): CB 14.262 14.262 35.094 -20.832 RESID 120 (M): H 8.260 8.260 8.227 0.033 RESID 121 (H): N 119.848 119.848 119.610 0.238 RESID 121 (H): C 175.263 175.263 174.681 0.582 RESID 121 (H): CA 56.430 56.430 56.439 -0.009 RESID 121 (H): CB 32.123 32.123 30.965 1.159 RESID 121 (H): H 8.821 8.821 8.700 0.121 RESID 122 (K): N 128.348 128.348 129.249 -0.901 RESID 122 (K): C 177.400 177.400 175.918 1.482 RESID 122 (K): CA 57.092 57.092 57.407 -0.315 RESID 122 (K): CB 29.525 29.525 31.304 -1.779 RESID 122 (K): H 9.511 9.511 8.568 0.943 RESID 123 (G): N 104.334 104.334 103.820 0.514 RESID 123 (G): C 174.443 174.443 173.907 0.536 RESID 123 (G): CA 45.310 45.310 44.780 0.530 RESID 123 (G): H 8.780 8.780 8.501 0.279 RESID 124 (K): N 121.861 121.861 122.809 -0.948 RESID 124 (K): C 175.658 175.658 175.269 0.389 RESID 124 (K): CA 55.025 55.025 55.367 -0.342 RESID 124 (K): CB 33.198 33.198 33.613 -0.415 RESID 124 (K): H 7.884 7.884 7.705 0.179 RESID 125 (R): N 123.381 123.381 128.514 -5.133 RESID 125 (R): C 177.103 177.103 175.934 1.169 RESID 125 (R): CA 56.187 56.187 55.593 0.594 RESID 125 (R): CB 31.811 31.811 30.263 1.548 RESID 125 (R): H 8.408 8.408 8.676 -0.268 RESID 126 (I): N 125.675 125.675 128.661 -2.986 RESID 126 (I): C 175.636 175.636 174.615 1.021 RESID 126 (I): CA 61.145 61.145 60.469 0.676 RESID 126 (I): CB 39.048 39.048 37.025 2.023 RESID 126 (I): H 9.392 9.392 8.530 0.862 RESID 127 (E): N 125.106 125.106 128.420 -3.314 RESID 127 (E): C 175.572 175.572 174.362 1.210 RESID 127 (E): CA 54.564 54.564 53.532 1.032 RESID 127 (E): CB 29.392 29.392 28.845 0.547 RESID 127 (E): H 8.656 8.656 7.795 0.861 RESID 129 (S): C 174.227 174.227 174.249 -0.022 RESID 129 (S): CA 59.132 59.132 59.576 -0.444 RESID 129 (S): CB 65.312 65.312 64.480 0.832 RESID 130 (W): N 123.643 123.643 121.117 2.526 RESID 130 (W): C 173.323 173.323 173.195 0.128 RESID 130 (W): CA 58.046 58.046 57.730 0.316 RESID 130 (W): CB 30.110 30.110 32.278 -2.168 RESID 130 (W): H 7.872 7.872 8.220 -0.348 RESID 131 (A): N 125.303 125.303 126.338 -1.035 RESID 131 (A): C 175.239 175.239 174.938 0.301 RESID 131 (A): CA 51.751 51.751 51.139 0.612 RESID 131 (A): CB 22.736 22.736 21.357 1.379 RESID 131 (A): H 7.125 7.125 7.510 -0.385 RESID 132 (D): N 117.019 117.019 125.471 -8.452 RESID 132 (D): C 176.939 176.939 176.517 0.422 RESID 132 (D): CA 53.270 53.270 53.392 -0.121 RESID 132 (D): CB 43.930 43.930 41.685 2.245 RESID 132 (D): H 7.478 7.478 8.665 -1.187 RESID 133 (V): N 125.305 125.305 123.928 1.377 RESID 133 (V): C 177.366 177.366 176.764 0.602 RESID 133 (V): CA 65.864 65.864 64.409 1.455 RESID 133 (V): CB 30.649 30.649 31.415 -0.766 RESID 133 (V): H 8.319 8.319 8.437 -0.118 RESID 134 (K): N 120.649 120.649 118.656 1.993 RESID 134 (K): C 178.941 178.941 177.847 1.094 RESID 134 (K): CA 59.541 59.541 58.848 0.693 RESID 134 (K): CB 31.672 31.672 32.673 -1.001 RESID 134 (K): H 7.707 7.707 7.546 0.161 RESID 135 (K): N 115.496 115.496 116.102 -0.606 RESID 135 (K): C 176.980 176.980 175.749 1.231 RESID 135 (K): CA 57.092 57.092 56.260 0.832 RESID 135 (K): CB 33.285 33.285 33.022 0.264 RESID 135 (K): H 7.589 7.589 8.186 -0.597 RESID 136 (D): N 116.809 116.809 117.913 -1.104 RESID 136 (D): C 175.653 175.653 174.790 0.863 RESID 136 (D): CA 54.359 54.359 55.016 -0.657 RESID 136 (D): CB 37.604 37.604 39.546 -1.942 RESID 136 (D): H 7.989 7.989 7.622 0.367 RESID 137 (L): N 117.085 117.085 118.607 -1.522 RESID 137 (L): C 175.118 175.118 174.981 0.137 RESID 137 (L): CA 54.467 54.467 54.307 0.160 RESID 137 (L): CB 46.512 46.512 46.142 0.370 RESID 137 (L): H 7.761 7.761 8.517 -0.756 RESID 138 (I): N 117.920 117.920 121.951 -4.031 RESID 138 (I): C 172.151 172.151 174.929 -2.778 RESID 138 (I): CA 60.392 60.392 60.193 0.199 RESID 138 (I): CB 41.626 41.626 41.154 0.472 RESID 138 (I): H 8.631 8.631 8.502 0.129 RESID 139 (S): N 120.911 120.911 118.586 2.325 RESID 139 (S): C 174.585 174.585 172.845 1.740 RESID 139 (S): CA 57.041 57.041 56.573 0.468 RESID 139 (S): CB 67.794 67.794 66.912 0.881 RESID 139 (S): H 10.014 10.014 9.205 0.809 RESID 140 (Y): N 120.343 120.343 123.223 -2.880 RESID 140 (Y): C 176.448 176.448 174.981 1.467 RESID 140 (Y): CA 57.366 57.366 58.031 -0.665 RESID 140 (Y): CB 41.005 41.005 41.384 -0.379 RESID 140 (Y): H 9.434 9.434 8.831 0.603 RESID 141 (G): N 112.307 112.307 115.585 -3.278 RESID 141 (G): C 173.853 173.853 173.378 0.475 RESID 141 (G): CA 46.067 46.067 45.091 0.976 RESID 141 (G): H 8.438 8.438 8.687 -0.249 RESID 142 (G): N 107.578 107.578 106.379 1.199 RESID 142 (G): C 173.376 173.376 172.699 0.677 RESID 142 (G): CA 44.472 44.472 44.767 -0.295 RESID 142 (G): H 7.476 7.476 7.258 0.218 RESID 143 (G): N 105.755 105.755 105.964 -0.209 RESID 143 (G): C 173.011 173.011 174.531 -1.520 RESID 143 (G): CA 43.928 43.928 43.624 0.304 RESID 143 (G): H 8.367 8.367 8.342 0.025 RESID 144 (W): N 119.398 119.398 122.952 -3.554 RESID 144 (W): C 179.015 179.015 174.293 4.722 RESID 144 (W): CA 59.983 59.983 57.413 2.570 RESID 144 (W): CB 29.717 29.717 28.870 0.847 RESID 144 (W): H 8.013 8.013 8.511 -0.498 RESID 145 (K): N 127.239 127.239 125.189 2.050 RESID 145 (K): C 177.583 177.583 173.327 4.256 RESID 145 (K): CA 54.198 54.198 55.699 -1.501 RESID 145 (K): CB 34.922 34.922 34.314 0.608 RESID 145 (K): H 11.388 11.388 6.904 4.484 RESID 146 (L): N 117.331 117.331 124.170 -6.839 RESID 146 (L): C 177.962 177.962 176.162 1.800 RESID 146 (L): CA 55.294 55.294 54.567 0.727 RESID 146 (L): CB 38.844 38.844 42.622 -3.778 RESID 146 (L): H 5.842 5.842 8.124 -2.282 RESID 147 (E): N 120.679 120.679 118.185 2.494 RESID 147 (E): C 177.813 177.813 175.338 2.475 RESID 147 (E): CA 56.067 56.067 56.519 -0.452 RESID 147 (E): CB 32.477 32.477 29.199 3.278 RESID 147 (E): H 9.137 9.137 7.276 1.861 RESID 148 (G): N 108.928 108.928 105.957 2.971 RESID 148 (G): C 173.596 173.596 173.224 0.372 RESID 148 (G): CA 46.572 46.572 44.742 1.830 RESID 148 (G): H 7.737 7.737 7.999 -0.262 RESID 149 (E): N 125.431 125.431 125.739 -0.308 RESID 149 (E): C 176.088 176.088 175.497 0.591 RESID 149 (E): CA 54.544 54.544 54.168 0.376 RESID 149 (E): CB 32.087 32.087 29.999 2.088 RESID 149 (E): H 8.778 8.778 8.398 0.380 RESID 150 (W): N 129.539 129.539 126.615 2.924 RESID 150 (W): C 175.394 175.394 175.158 0.236 RESID 150 (W): CA 59.394 59.394 57.663 1.731 RESID 150 (W): CB 27.694 27.694 30.735 -3.041 RESID 150 (W): H 9.492 9.492 8.274 1.218 RESID 151 (K): N 130.080 130.080 125.312 4.768 RESID 151 (K): C 173.707 173.707 174.679 -0.972 RESID 151 (K): CA 53.896 53.896 54.363 -0.467 RESID 151 (K): CB 33.185 33.185 34.395 -1.210 RESID 151 (K): H 7.342 7.342 7.705 -0.363 RESID 152 (E): N 121.134 121.134 125.767 -4.633 RESID 152 (E): C 177.820 177.820 176.174 1.646 RESID 152 (E): CA 57.624 57.624 57.545 0.079 RESID 152 (E): CB 28.808 28.808 28.148 0.660 RESID 152 (E): H 7.520 7.520 8.571 -1.051 RESID 153 (G): N 112.956 112.956 112.779 0.177 RESID 153 (G): C 174.929 174.929 174.107 0.822 RESID 153 (G): CA 45.126 45.126 44.964 0.162 RESID 153 (G): H 7.877 7.877 7.981 -0.104 RESID 154 (E): N 119.757 119.757 122.414 -2.657 RESID 154 (E): C 178.104 178.104 176.676 1.428 RESID 154 (E): CA 56.330 56.330 55.691 0.639 RESID 154 (E): CB 30.049 30.049 30.105 -0.056 RESID 154 (E): H 7.888 7.888 7.920 -0.032 RESID 155 (E): C 176.332 176.332 175.749 0.583 RESID 155 (E): CA 57.259 57.259 57.012 0.247 RESID 155 (E): CB 31.415 31.415 29.388 2.027 RESID 156 (V): N 109.669 109.669 124.623 -14.954 RESID 156 (V): C 175.639 175.639 174.396 1.243 RESID 156 (V): CA 58.758 58.758 59.981 -1.223 RESID 156 (V): CB 35.717 35.717 36.047 -0.330 RESID 156 (V): H 8.815 8.815 8.310 0.505 RESID 157 (Q): N 116.392 116.392 126.313 -9.921 RESID 157 (Q): C 176.745 176.745 175.395 1.350 RESID 157 (Q): CA 53.863 53.863 54.761 -0.899 RESID 157 (Q): CB 29.762 29.762 30.651 -0.889 RESID 157 (Q): H 9.084 9.084 8.349 0.735 RESID 158 (V): N 121.041 121.041 122.602 -1.561 RESID 158 (V): C 175.316 175.316 174.848 0.468 RESID 158 (V): CA 61.477 61.477 61.442 0.035 RESID 158 (V): CB 31.391 31.391 32.462 -1.071 RESID 158 (V): H 8.896 8.896 8.857 0.039 RESID 159 (L): N 131.624 131.624 131.073 0.551 RESID 159 (L): C 173.643 173.643 175.281 -1.638 RESID 159 (L): CA 53.179 53.179 54.248 -1.069 RESID 159 (L): CB 39.144 39.144 40.496 -1.352 RESID 159 (L): H 8.280 8.280 8.049 0.231 RESID 160 (A): N 123.063 123.063 128.675 -5.612 RESID 160 (A): C 179.069 179.069 175.734 3.335 RESID 160 (A): CA 52.516 52.516 50.691 1.825 RESID 160 (A): CB 16.726 16.726 21.164 -4.438 RESID 160 (A): H 7.798 7.798 8.593 -0.795 RESID 161 (L): N 129.664 129.664 124.786 4.878 RESID 161 (L): C 175.504 175.504 176.165 -0.661 RESID 161 (L): CA 52.168 52.168 53.332 -1.164 RESID 161 (L): CB 38.848 38.848 41.363 -2.515 RESID 161 (L): H 7.838 7.838 8.142 -0.304 RESID 162 (E): N 120.301 120.301 123.023 -2.722 RESID 162 (E): C 176.904 176.904 175.451 1.453 RESID 162 (E): CA 54.846 54.846 54.178 0.668 RESID 162 (E): CB 29.629 29.629 29.828 -0.199 RESID 162 (E): H 7.987 7.987 8.363 -0.376 RESID 163 (P): C 178.600 178.600 177.222 1.378 RESID 163 (P): CA 63.797 63.797 63.462 0.335 RESID 163 (P): CB 31.636 31.636 31.433 0.203 RESID 164 (G): N 111.390 111.390 112.345 -0.955 RESID 164 (G): C 174.128 174.128 174.270 -0.142 RESID 164 (G): CA 45.905 45.905 45.104 0.801 RESID 164 (G): H 8.890 8.890 8.483 0.407 RESID 165 (K): N 118.153 118.153 121.833 -3.680 RESID 165 (K): C 177.003 177.003 176.062 0.941 RESID 165 (K): CA 53.747 53.747 54.558 -0.811 RESID 165 (K): CB 35.003 35.003 33.721 1.282 RESID 165 (K): H 7.748 7.748 7.663 0.085 RESID 166 (N): N 120.270 120.270 119.888 0.382 RESID 166 (N): C 174.540 174.540 173.951 0.589 RESID 166 (N): CA 52.401 52.401 51.943 0.458 RESID 166 (N): CB 36.257 36.257 37.826 -1.569 RESID 166 (N): H 8.753 8.753 8.374 0.379 RESID 167 (P): C 175.435 175.435 175.797 -0.362 RESID 167 (P): CA 63.809 63.809 63.356 0.453 RESID 167 (P): CB 31.247 31.247 31.944 -0.697 RESID 168 (R): N 122.982 122.982 123.154 -0.172 RESID 168 (R): C 172.844 172.844 174.220 -1.376 RESID 168 (R): CA 55.388 55.388 54.315 1.073 RESID 168 (R): CB 33.399 33.399 33.345 0.054 RESID 168 (R): H 7.881 7.881 8.510 -0.629 RESID 169 (A): N 126.914 126.914 127.916 -1.002 RESID 169 (A): C 177.504 177.504 176.580 0.924 RESID 169 (A): CA 50.426 50.426 49.987 0.439 RESID 169 (A): CB 19.823 19.823 19.479 0.344 RESID 169 (A): H 8.492 8.492 8.541 -0.049 RESID 170 (V): N 122.053 122.053 120.397 1.656 RESID 170 (V): C 174.560 174.560 175.062 -0.502 RESID 170 (V): CA 61.814 61.814 59.496 2.318 RESID 170 (V): CB 33.817 33.817 33.371 0.446 RESID 170 (V): H 8.449 8.449 8.394 0.055 RESID 171 (Q): N 129.880 129.880 126.625 3.255 RESID 171 (Q): C 174.334 174.334 174.967 -0.633 RESID 171 (Q): CA 54.400 54.400 56.039 -1.639 RESID 171 (Q): CB 30.968 30.968 29.949 1.019 RESID 171 (Q): H 9.370 9.370 8.863 0.507 RESID 172 (T): N 117.396 117.396 125.252 -7.856 RESID 172 (T): C 171.373 171.373 173.681 -2.308 RESID 172 (T): CA 60.663 60.663 61.461 -0.798 RESID 172 (T): CB 70.489 70.489 71.033 -0.544 RESID 172 (T): H 9.106 9.106 8.701 0.405 RESID 173 (K): N 127.433 127.433 127.190 0.243 RESID 173 (K): C 174.147 174.147 174.875 -0.728 RESID 173 (K): CA 53.075 53.075 54.917 -1.842 RESID 173 (K): CB 32.211 32.211 32.193 0.018 RESID 173 (K): H 7.956 7.956 8.335 -0.379 RESID 174 (P): C 179.171 179.171 176.501 2.670 RESID 175 (G): N 107.331 107.331 109.982 -2.651 RESID 175 (G): C 173.176 173.176 172.377 0.799 RESID 175 (G): CA 43.346 43.346 44.089 -0.743 RESID 175 (G): H 8.669 8.669 8.341 0.328 RESID 176 (L): N 117.403 117.403 122.023 -4.620 RESID 176 (L): C 176.252 176.252 174.685 1.567 RESID 176 (L): CA 54.271 54.271 53.218 1.052 RESID 176 (L): CB 46.561 46.561 44.172 2.389 RESID 176 (L): H 8.561 8.561 8.454 0.107 RESID 177 (F): N 119.142 119.142 119.022 0.120 RESID 177 (F): C 176.576 176.576 174.937 1.639 RESID 177 (F): CA 53.325 53.325 54.857 -1.532 RESID 177 (F): CB 39.220 39.220 40.581 -1.361 RESID 177 (F): H 9.447 9.447 8.130 1.317 RESID 178 (K): N 122.467 122.467 123.454 -0.987 RESID 178 (K): C 177.014 177.014 175.911 1.103 RESID 178 (K): CA 55.933 55.933 55.344 0.589 RESID 178 (K): CB 31.850 31.850 33.227 -1.377 RESID 178 (K): H 9.252 9.252 8.616 0.636 RESID 179 (T): N 115.155 115.155 119.067 -3.912 RESID 179 (T): C 176.117 176.117 174.811 1.306 RESID 179 (T): CA 59.964 59.964 58.968 0.996 RESID 179 (T): CB 72.252 72.252 72.261 -0.009 RESID 179 (T): H 8.049 8.049 8.410 -0.361 RESID 180 (N): C 176.004 176.004 175.517 0.487 RESID 180 (N): CA 55.133 55.133 55.064 0.069 RESID 180 (N): CB 37.213 37.213 38.062 -0.849 RESID 181 (A): N 122.050 122.050 123.566 -1.516 RESID 181 (A): C 177.328 177.328 177.267 0.061 RESID 181 (A): CA 51.689 51.689 52.913 -1.224 RESID 181 (A): CB 19.432 19.432 20.356 -0.924 RESID 181 (A): H 8.341 8.341 7.494 0.847 RESID 182 (G): N 107.872 107.872 104.293 3.579 RESID 182 (G): C 174.632 174.632 171.853 2.779 RESID 182 (G): CA 44.560 44.560 45.003 -0.443 RESID 182 (G): H 7.488 7.488 7.812 -0.324 RESID 183 (T): N 116.595 116.595 117.340 -0.745 RESID 183 (T): C 175.185 175.185 174.244 0.941 RESID 183 (T): CA 61.589 61.589 62.076 -0.487 RESID 183 (T): CB 70.938 70.938 68.947 1.991 RESID 183 (T): H 8.703 8.703 8.284 0.419 RESID 184 (I): N 123.398 123.398 122.925 0.473 RESID 184 (I): C 175.703 175.703 173.850 1.853 RESID 184 (I): CA 60.054 60.054 59.217 0.837 RESID 184 (I): CB 42.659 42.659 41.438 1.221 RESID 184 (I): H 9.096 9.096 8.736 0.360 RESID 185 (G): N 111.487 111.487 108.488 2.999 RESID 185 (G): C 172.577 172.577 172.170 0.407 RESID 185 (G): CA 46.608 46.608 44.383 2.225 RESID 185 (G): H 9.110 9.110 8.211 0.899 RESID 186 (A): N 123.555 123.555 121.633 1.922 RESID 186 (A): C 176.406 176.406 175.570 0.836 RESID 186 (A): CA 50.261 50.261 52.755 -2.494 RESID 186 (A): CB 19.975 19.975 20.675 -0.700 RESID 186 (A): H 7.027 7.027 8.051 -1.024 RESID 187 (V): N 116.461 116.461 119.017 -2.556 RESID 187 (V): C 175.719 175.719 174.220 1.499 RESID 187 (V): CA 59.099 59.099 62.914 -3.815 RESID 187 (V): CB 33.105 33.105 36.099 -2.994 RESID 187 (V): H 9.219 9.219 8.316 0.903 RESID 188 (S): N 127.219 127.219 123.439 3.780 RESID 188 (S): C 174.177 174.177 172.579 1.598 RESID 188 (S): CA 54.874 54.874 57.874 -3.000 RESID 188 (S): CB 62.360 62.360 63.651 -1.291 RESID 188 (S): H 9.724 9.724 9.146 0.578 RESID 189 (L): N 118.748 118.748 126.499 -7.751 RESID 189 (L): C 175.673 175.673 174.291 1.382 RESID 189 (L): CA 53.331 53.331 53.459 -0.128 RESID 189 (L): CB 46.549 46.549 44.843 1.706 RESID 189 (L): H 6.944 6.944 8.529 -1.585 RESID 190 (D): N 125.657 125.657 126.148 -0.491 RESID 190 (D): C 174.620 174.620 174.821 -0.201 RESID 190 (D): CA 53.305 53.305 53.715 -0.410 RESID 190 (D): CB 41.768 41.768 39.880 1.888 RESID 190 (D): H 8.769 8.769 8.245 0.524 RESID 191 (F): N 122.948 122.948 122.290 0.658 RESID 191 (F): C 175.199 175.199 174.514 0.685 RESID 191 (F): CA 55.789 55.789 57.660 -1.871 RESID 191 (F): CB 42.202 42.202 41.946 0.256 RESID 191 (F): H 7.378 7.378 7.870 -0.492 RESID 192 (S): N 114.285 114.285 119.134 -4.849 RESID 192 (S): CA 58.019 58.019 58.587 -0.568 RESID 192 (S): CB 63.378 63.378 62.683 0.695 RESID 192 (S): H 9.366 9.366 8.801 0.565 RESID 194 (G): C 176.915 176.915 173.743 3.172 RESID 194 (G): CA 45.261 45.261 44.051 1.210 RESID 195 (T): N 119.714 119.714 116.748 2.966 RESID 195 (T): C 175.659 175.659 174.161 1.498 RESID 195 (T): CA 64.790 64.790 61.762 3.028 RESID 195 (T): CB 69.236 69.236 69.045 0.191 RESID 195 (T): H 12.200 12.200 8.516 3.684 RESID 196 (S): N 130.630 130.630 123.209 7.421 RESID 196 (S): C 172.867 172.867 175.501 -2.634 RESID 196 (S): CA 59.657 59.657 59.316 0.341 RESID 196 (S): CB 68.024 68.024 62.255 5.769 RESID 196 (S): H 13.087 13.087 8.966 4.121 RESID 197 (G): N 112.205 112.205 113.501 -1.296 RESID 197 (G): C 173.096 173.096 173.523 -0.427 RESID 197 (G): CA 44.597 44.597 45.186 -0.589 RESID 197 (G): H 10.195 10.195 8.698 1.497 RESID 198 (S): N 115.961 115.961 117.236 -1.275 RESID 198 (S): CA 59.973 59.973 55.914 4.059 RESID 198 (S): CB 61.772 61.772 63.519 -1.747 RESID 198 (S): H 8.504 8.504 8.377 0.127 RESID 199 (P): C 174.036 174.036 175.487 -1.451 RESID 199 (P): CA 63.142 63.142 62.959 0.183 RESID 199 (P): CB 32.279 32.279 32.542 -0.263 RESID 200 (I): N 119.711 119.711 122.378 -2.667 RESID 200 (I): C 176.606 176.606 175.087 1.519 RESID 200 (I): CA 60.377 60.377 60.744 -0.367 RESID 200 (I): CB 37.704 37.704 38.958 -1.254 RESID 200 (I): H 8.400 8.400 8.228 0.172 RESID 201 (I): N 125.963 125.963 127.040 -1.077 RESID 201 (I): C 176.163 176.163 175.318 0.845 RESID 201 (I): CA 60.409 60.409 59.383 1.026 RESID 201 (I): CB 42.245 42.245 40.666 1.579 RESID 201 (I): H 9.846 9.846 8.973 0.873 RESID 202 (D): N 122.065 122.065 126.235 -4.170 RESID 202 (D): C 178.997 178.997 176.734 2.263 RESID 202 (D): CA 52.213 52.213 54.100 -1.887 RESID 202 (D): CB 42.720 42.720 43.207 -0.487 RESID 202 (D): H 8.865 8.865 8.665 0.200 RESID 203 (K): N 115.843 115.843 121.794 -5.951 RESID 203 (K): C 178.991 178.991 176.592 2.399 RESID 203 (K): CA 57.952 57.952 57.550 0.403 RESID 203 (K): CB 31.282 31.282 31.924 -0.642 RESID 203 (K): H 7.980 7.980 8.632 -0.652 RESID 204 (K): N 118.160 118.160 115.075 3.085 RESID 204 (K): C 177.772 177.772 176.992 0.780 RESID 204 (K): CA 55.695 55.695 55.896 -0.201 RESID 204 (K): CB 31.283 31.283 32.529 -1.246 RESID 204 (K): H 7.784 7.784 7.517 0.267 RESID 205 (G): N 109.443 109.443 108.843 0.600 RESID 205 (G): C 174.581 174.581 173.416 1.165 RESID 205 (G): CA 45.755 45.755 45.368 0.387 RESID 205 (G): H 8.726 8.726 7.763 0.963 RESID 206 (K): N 119.625 119.625 119.106 0.519 RESID 206 (K): C 176.298 176.298 175.343 0.955 RESID 206 (K): CA 54.207 54.207 54.654 -0.447 RESID 206 (K): CB 31.130 31.130 34.886 -3.756 RESID 206 (K): H 8.510 8.510 7.248 1.262 RESID 207 (V): N 123.120 123.120 117.555 5.565 RESID 207 (V): C 177.560 177.560 176.196 1.364 RESID 207 (V): CA 62.691 62.691 65.197 -2.506 RESID 207 (V): CB 30.300 30.300 31.325 -1.025 RESID 207 (V): H 9.106 9.106 8.778 0.328 RESID 208 (V): N 120.501 120.501 114.627 5.874 RESID 208 (V): C 175.408 175.408 174.962 0.446 RESID 208 (V): CA 60.500 60.500 63.752 -3.252 RESID 208 (V): CB 30.010 30.010 28.940 1.070 RESID 208 (V): H 9.038 9.038 8.234 0.804 RESID 209 (G): N 104.406 104.406 107.491 -3.085 RESID 209 (G): C 170.504 170.504 174.345 -3.841 RESID 209 (G): CA 45.074 45.074 44.331 0.743 RESID 209 (G): H 7.552 7.552 7.921 -0.369 RESID 210 (L): N 116.749 116.749 125.951 -9.202 RESID 210 (L): C 176.866 176.866 177.852 -0.986 RESID 210 (L): CA 53.477 53.477 55.346 -1.869 RESID 210 (L): CB 44.237 44.237 42.348 1.889 RESID 210 (L): H 9.315 9.315 8.117 1.198 RESID 211 (Y): N 121.034 121.034 118.016 3.018 RESID 211 (Y): C 175.398 175.398 177.125 -1.727 RESID 211 (Y): CA 58.441 58.441 60.136 -1.695 RESID 211 (Y): CB 41.028 41.028 38.705 2.323 RESID 211 (Y): H 8.805 8.805 7.857 0.948 RESID 212 (G): N 112.831 112.831 109.873 2.958 RESID 212 (G): C 172.822 172.822 172.632 0.190 RESID 212 (G): CA 46.525 46.525 43.659 2.866 RESID 212 (G): H 8.115 8.115 8.339 -0.224 RESID 213 (N): N 122.619 122.619 118.993 3.626 RESID 213 (N): C 174.870 174.870 174.535 0.335 RESID 213 (N): CA 52.940 52.940 52.440 0.500 RESID 213 (N): CB 40.948 40.948 38.510 2.438 RESID 213 (N): H 9.511 9.511 8.217 1.294 RESID 214 (G): N 112.816 112.816 108.880 3.936 RESID 214 (G): C 172.019 172.019 171.870 0.149 RESID 214 (G): CA 46.870 46.870 45.297 1.573 RESID 214 (G): H 7.869 7.869 8.124 -0.255 RESID 215 (V): N 111.633 111.633 115.378 -3.745 RESID 215 (V): C 172.625 172.625 173.225 -0.600 RESID 215 (V): CA 58.982 58.982 61.266 -2.284 RESID 215 (V): CB 35.635 35.635 35.140 0.495 RESID 215 (V): H 8.410 8.410 8.190 0.220 RESID 216 (V): N 118.114 118.114 123.267 -5.153 RESID 216 (V): C 178.148 178.148 175.027 3.121 RESID 216 (V): CA 60.523 60.523 62.770 -2.247 RESID 216 (V): CB 32.628 32.628 31.552 1.076 RESID 216 (V): H 7.798 7.798 8.260 -0.462 RESID 217 (T): N 117.850 117.850 125.620 -7.770 RESID 217 (T): C 177.924 177.924 174.843 3.081 RESID 217 (T): CA 61.389 61.389 62.911 -1.522 RESID 217 (T): CB 70.852 70.852 69.884 0.968 RESID 217 (T): H 8.992 8.992 8.670 0.322 RESID 219 (S): N 111.213 111.213 110.687 0.526 RESID 219 (S): C 175.554 175.554 174.507 1.047 RESID 219 (S): CA 58.476 58.476 59.760 -1.284 RESID 219 (S): CB 63.385 63.385 62.262 1.123 RESID 219 (S): H 7.938 7.938 8.159 -0.221 RESID 220 (G): N 110.719 110.719 106.169 4.550 RESID 220 (G): C 174.196 174.196 172.352 1.844 RESID 220 (G): CA 44.906 44.906 46.288 -1.382 RESID 220 (G): H 8.123 8.123 7.924 0.199 RESID 221 (A): N 123.931 123.931 124.728 -0.797 RESID 221 (A): C 176.548 176.548 175.482 1.066 RESID 221 (A): CA 51.770 51.770 50.309 1.461 RESID 221 (A): CB 18.488 18.488 19.398 -0.910 RESID 221 (A): H 7.268 7.268 8.122 -0.854 RESID 222 (Y): N 122.796 122.796 128.109 -5.313 RESID 222 (Y): C 175.036 175.036 174.170 0.866 RESID 222 (Y): CA 58.043 58.043 58.483 -0.439 RESID 222 (Y): CB 39.754 39.754 39.232 0.522 RESID 222 (Y): H 8.162 8.162 8.432 -0.270 RESID 223 (V): N 125.985 125.985 122.632 3.353 RESID 223 (V): C 175.171 175.171 174.066 1.105 RESID 223 (V): CA 60.198 60.198 59.146 1.052 RESID 223 (V): CB 33.258 33.258 35.094 -1.836 RESID 223 (V): H 7.957 7.957 8.537 -0.580 RESID 224 (S): N 117.035 117.035 119.726 -2.691 RESID 224 (S): C 176.078 176.078 173.063 3.015 RESID 224 (S): CA 55.947 55.947 57.107 -1.160 RESID 224 (S): CB 66.563 66.563 67.390 -0.827 RESID 224 (S): H 8.507 8.507 8.358 0.149 RESID 225 (A): N 129.675 129.675 123.607 6.068 RESID 225 (A): C 180.182 180.182 176.671 3.511 RESID 225 (A): CA 53.348 53.348 51.115 2.233 RESID 225 (A): CB 18.736 18.736 20.099 -1.363 RESID 225 (A): H 9.539 9.539 8.280 1.259 RESID 226 (I): N 122.435 122.435 117.440 4.995 RESID 226 (I): C 174.938 174.938 175.314 -0.376 RESID 226 (I): CA 62.123 62.123 60.414 1.709 RESID 226 (I): CB 35.317 35.317 39.636 -4.319 RESID 226 (I): H 7.868 7.868 8.296 -0.428 RESID 227 (A): N 130.323 130.323 132.151 -1.828 RESID 227 (A): C 175.445 175.445 176.044 -0.599 RESID 227 (A): CA 53.407 53.407 51.073 2.334 RESID 227 (A): CB 20.555 20.555 18.358 2.197 RESID 227 (A): H 7.464 7.464 8.723 -1.259 RESID 228 (Q): N 124.539 124.539 123.365 1.174 RESID 228 (Q): C 174.675 174.675 176.000 -1.325 RESID 228 (Q): CA 53.260 53.260 53.975 -0.715 RESID 228 (Q): CB 33.316 33.316 30.536 2.780 RESID 228 (Q): H 8.308 8.308 7.987 0.321 RESID 229 (T): N 118.345 118.345 113.991 4.354 RESID 229 (T): C 172.612 172.612 174.254 -1.642 RESID 229 (T): CA 59.803 59.803 63.050 -3.247 RESID 229 (T): CB 70.192 70.192 68.376 1.817 RESID 229 (T): H 8.040 8.040 8.195 -0.155 RESID 230 (E): N 121.363 121.363 126.903 -5.540 RESID 230 (E): C 176.736 176.736 173.924 2.812 RESID 230 (E): CA 57.048 57.048 56.630 0.418 RESID 230 (E): CB 29.811 29.811 31.057 -1.246 RESID 230 (E): H 7.787 7.787 8.018 -0.231 RESID 231 (K): N 122.827 122.827 123.094 -0.267 RESID 231 (K): C 177.532 177.532 175.117 2.415 RESID 231 (K): CA 56.806 56.806 56.801 0.005 RESID 231 (K): CB 32.285 32.285 34.221 -1.936 RESID 231 (K): H 8.340 8.340 7.840 0.500 RESID 232 (S): N 120.023 120.023 114.822 5.201 RESID 232 (S): C 175.224 175.224 174.996 0.228 RESID 232 (S): CA 58.221 58.221 57.668 0.553 RESID 232 (S): CB 63.872 63.872 64.807 -0.935 RESID 232 (S): H 8.784 8.784 8.080 0.704 RESID 233 (I): N 123.262 123.262 112.780 10.482 RESID 233 (I): C 176.907 176.907 175.647 1.260 RESID 233 (I): CA 61.030 61.030 60.518 0.512 RESID 233 (I): CB 38.409 38.409 37.792 0.617 RESID 233 (I): H 8.299 8.299 8.130 0.169 RESID 234 (E): N 124.479 124.479 121.768 2.711 RESID 234 (E): C 176.583 176.583 176.808 -0.225 RESID 234 (E): CA 56.342 56.342 59.380 -3.038 RESID 234 (E): CB 30.060 30.060 28.482 1.578 RESID 234 (E): H 8.386 8.386 8.194 0.192 RESID 235 (D): N 121.753 121.753 120.226 1.527 RESID 235 (D): C 176.217 176.217 175.810 0.407 RESID 235 (D): CA 54.345 54.345 53.919 0.427 RESID 235 (D): CB 41.157 41.157 42.642 -1.485 RESID 235 (D): H 8.365 8.365 8.236 0.129 RESID 236 (N): N 119.728 119.728 121.741 -2.013 RESID 236 (N): C 173.890 173.890 173.478 0.412 RESID 236 (N): CA 51.358 51.358 51.985 -0.627 RESID 236 (N): CB 38.745 38.745 38.495 0.250 RESID 236 (N): H 8.412 8.412 7.965 0.447 RESID 237 (P): C 177.574 177.574 176.148 1.426 RESID 237 (P): CA 63.402 63.402 63.014 0.388 RESID 237 (P): CB 31.773 31.773 32.207 -0.434 RESID 238 (E): N 120.296 120.296 125.107 -4.811 RESID 238 (E): C 177.073 177.073 176.472 0.601 RESID 238 (E): CA 56.671 56.671 56.761 -0.090 RESID 238 (E): CB 29.638 29.638 29.858 -0.220 RESID 238 (E): H 8.400 8.400 8.715 -0.315 RESID 239 (I): N 121.545 121.545 120.876 0.669 RESID 239 (I): C 175.973 175.973 175.508 0.465 RESID 239 (I): CA 61.147 61.147 62.687 -1.540 RESID 239 (I): CB 38.523 38.523 37.328 1.195 RESID 239 (I): H 8.029 8.029 8.163 -0.134 N HA C CA CB H RESID 3 (A): 1.076 ----- 2.152 -0.428 1.770 -0.284 RESID 4 (A): 5.816 ----- 3.331 -0.425 -0.756 0.372 RESID 5 (D): 3.719 ----- 1.546 0.955 1.796 0.425 RESID 6 (L): 0.180 ----- -0.471 -0.380 0.075 -0.154 RESID 7 (E): 3.317 ----- 1.601 -1.012 -0.893 0.458 RESID 8 (L): -9.267 ----- 2.590 -1.062 2.078 -0.248 RESID 9 (E): -4.298 ----- -0.176 1.032 1.461 0.095 RESID 10 (R): 5.623 ----- 0.843 2.631 -0.939 0.505 RESID 11 (A): -0.565 ----- 0.650 -0.033 3.026 0.820 RESID 12 (A): -4.376 ----- 0.958 0.285 2.129 -0.049 RESID 13 (D): 1.117 ----- 0.478 1.324 -1.658 0.090 RESID 14 (V): -0.043 ----- -0.515 0.097 -1.818 0.367 RESID 15 (K): -3.777 ----- -1.497 -0.121 -1.731 -0.830 RESID 16 (W): -4.270 ----- 1.320 -0.771 -0.916 0.289 RESID 17 (E): 4.638 ----- 0.717 0.089 -1.475 1.143 RESID 18 (D): 1.502 ----- 1.241 2.060 0.973 0.380 RESID 19 (Q): -0.705 ----- 0.412 0.446 1.301 0.883 RESID 20 (A): -0.536 ----- 0.768 0.284 1.353 -0.242 RESID 21 (E): -2.896 ----- -0.987 1.668 -1.011 0.181 RESID 22 (I): -3.405 ----- 1.779 -1.875 3.380 -0.581 RESID 23 (S): -3.271 ----- 3.970 -1.835 -0.488 0.403 RESID 24 (G): -0.093 ----- 0.087 -0.193 ----- 0.260 RESID 25 (S): -3.261 ----- -0.926 -0.553 0.520 -0.867 RESID 26 (S): -6.670 ----- -0.859 -1.207 -0.519 0.750 RESID 27 (P): ----- ----- -1.206 -0.536 -0.248 ----- RESID 28 (I): -3.011 ----- 1.092 1.734 -0.250 0.096 RESID 29 (L): 1.016 ----- 0.879 1.200 0.980 0.462 RESID 30 (S): 3.071 ----- ----- 0.872 -1.010 0.584 RESID 31 (I): -2.251 ----- 2.006 -2.042 1.022 0.450 RESID 32 (T): -6.107 ----- 0.213 -0.951 2.000 0.744 RESID 33 (I): -3.487 ----- 2.716 0.605 -0.329 -0.100 RESID 34 (S): -0.040 ----- 3.628 0.570 -1.086 0.586 RESID 35 (E): -1.520 ----- -0.229 1.323 0.120 -0.153 RESID 36 (D): -1.613 ----- 0.115 -3.454 0.034 -0.668 RESID 37 (G): 0.319 ----- 0.900 1.579 ----- 0.175 RESID 38 (S): -1.382 ----- 1.345 0.572 0.388 0.063 RESID 39 (M): -2.604 ----- 2.072 0.267 -1.051 0.880 RESID 40 (S): -3.295 ----- 0.616 0.383 -1.076 -0.200 RESID 41 (I): 2.719 ----- 0.198 2.981 -0.407 0.351 RESID 42 (K): 1.835 ----- 1.413 0.159 2.300 0.199 RESID 46 (E): ----- ----- ----- ----- ----- -0.463 RESID 47 (E): 5.204 ----- 1.677 -0.679 0.640 0.281 RESID 48 (Q): 4.013 ----- 1.753 1.108 -1.193 0.067 RESID 49 (T): 0.806 ----- 0.170 -0.287 1.070 -0.335 RESID 50 (L): 3.211 ----- 1.445 -0.108 0.067 0.623 RESID 51 (G): -2.665 ----- 1.410 -0.154 ----- 0.122 RESID 54 (G): ----- ----- 1.002 0.409 ----- ----- RESID 55 (S): -3.792 ----- 0.882 0.491 1.551 -0.291 RESID 56 (G): -1.660 ----- 1.696 0.249 ----- 0.285 RESID 59 (G): ----- ----- -0.214 0.251 ----- ----- RESID 60 (E): -2.493 ----- 0.274 2.022 1.554 0.258 RESID 61 (F): -4.098 ----- 0.786 -3.564 1.034 -0.224 RESID 62 (A): 4.850 ----- 0.786 -0.929 0.357 -0.025 RESID 63 (G): 2.477 ----- 0.255 0.669 ----- 0.169 RESID 64 (V): 2.743 ----- 1.648 -0.404 1.061 0.467 RESID 65 (L): 9.087 ----- 1.599 -0.476 -0.934 0.855 RESID 66 (W): -0.205 ----- 0.908 1.116 0.524 0.420 RESID 67 (D): -1.457 ----- 1.191 0.368 0.228 -0.240 RESID 68 (V): -3.008 ----- 0.821 0.944 -1.121 -0.182 RESID 69 (P): ----- ----- 0.549 -0.686 -0.663 ----- RESID 70 (S): 1.047 ----- -0.095 -0.884 0.015 0.535 RESID 73 (P): ----- ----- 0.250 -0.846 0.732 ----- RESID 74 (V): 0.143 ----- 0.467 -1.912 0.749 -0.025 RESID 75 (G): 1.855 ----- -0.131 -0.625 ----- -0.300 RESID 76 (K): 3.504 ----- 2.163 -0.272 -0.548 -0.047 RESID 77 (A): 0.941 ----- 3.295 1.491 -0.138 0.821 RESID 81 (D): -5.492 ----- 1.545 0.729 -0.787 -0.288 RESID 82 (G): -5.185 ----- -0.057 -0.086 ----- 0.326 RESID 83 (A): 0.361 ----- 1.679 -0.265 -0.782 1.380 RESID 84 (Y): -0.261 ----- -0.248 0.920 0.152 0.462 RESID 85 (R): -4.423 ----- 0.385 -0.026 0.705 0.244 RESID 86 (I): -5.039 ----- 0.538 0.114 -0.314 0.349 RESID 87 (K): 0.044 ----- -0.409 0.091 -0.120 0.878 RESID 88 (Q): -0.788 ----- 1.671 -0.792 3.832 0.413 RESID 89 (K): 2.450 ----- 0.467 2.029 -0.329 1.092 RESID 90 (G): 2.028 ----- -0.046 -0.131 ----- -0.161 RESID 91 (I): -1.974 ----- -0.132 -3.960 -0.008 -0.163 RESID 92 (L): 4.031 ----- 0.651 0.306 -0.863 0.668 RESID 93 (G): -0.463 ----- 0.755 -0.944 ----- 0.338 RESID 94 (Y): -2.111 ----- 1.332 1.157 0.284 0.106 RESID 95 (S): 1.005 ----- 2.080 0.022 0.020 -0.042 RESID 96 (Q): -2.347 ----- ----- 0.758 -1.924 0.665 RESID 97 (I): 0.152 ----- 0.659 0.707 -0.804 0.054 RESID 98 (G): -0.725 ----- -0.444 0.361 ----- -0.296 RESID 99 (A): 1.406 ----- 0.739 -0.258 1.263 0.722 RESID 100 (G): -1.645 ----- 1.538 0.925 ----- 0.203 RESID 101 (V): -1.570 ----- 1.415 -0.351 3.130 -0.087 RESID 102 (Y): 5.055 ----- 2.053 0.951 2.348 1.157 RESID 103 (K): -0.879 ----- -0.669 3.315 0.722 0.595 RESID 104 (E): 1.210 ----- 0.670 -0.527 0.225 0.690 RESID 105 (G): -9.200 ----- 1.103 0.983 ----- 0.285 RESID 106 (T): 0.817 ----- 0.676 -1.197 0.578 0.023 RESID 107 (F): -1.473 ----- -0.079 1.132 -1.731 0.171 RESID 108 (H): -0.652 ----- 0.564 1.061 -2.498 -0.619 RESID 109 (T): 1.374 ----- 0.786 1.212 -2.882 0.387 RESID 110 (M): -3.514 ----- 1.608 -0.499 -0.001 0.186 RESID 111 (W): 2.114 ----- 1.198 0.368 -3.268 -1.047 RESID 112 (H): -5.078 ----- -0.542 1.839 -0.262 0.836 RESID 113 (V): 5.816 ----- 0.211 1.153 -1.351 -0.654 RESID 114 (T): -10.576 ----- ----- 0.040 -0.250 -1.103 RESID 115 (R): -0.213 ----- 0.267 1.808 1.389 0.599 RESID 116 (G): -6.624 ----- 0.369 0.001 ----- -0.562 RESID 117 (A): -1.470 ----- 2.313 1.518 -1.627 -0.376 RESID 118 (V): 0.428 ----- -0.173 -3.044 -1.244 0.149 RESID 119 (L): -5.965 ----- 0.788 -0.664 1.530 -0.554 RESID 120 (M): -1.206 -0.850 ----- ----- -20.832 0.033 RESID 121 (H): 0.238 ----- 0.582 -0.009 1.159 0.121 RESID 122 (K): -0.901 ----- 1.482 -0.315 -1.779 0.943 RESID 123 (G): 0.514 ----- 0.536 0.530 ----- 0.279 RESID 124 (K): -0.948 ----- 0.389 -0.342 -0.415 0.179 RESID 125 (R): -5.133 ----- 1.169 0.594 1.548 -0.268 RESID 126 (I): -2.986 ----- 1.021 0.676 2.023 0.862 RESID 127 (E): -3.314 ----- 1.210 1.032 0.547 0.861 RESID 129 (S): ----- ----- -0.022 -0.444 0.832 ----- RESID 130 (W): 2.526 ----- 0.128 0.316 -2.168 -0.348 RESID 131 (A): -1.035 ----- 0.301 0.612 1.379 -0.385 RESID 132 (D): -8.452 ----- 0.422 -0.121 2.245 -1.187 RESID 133 (V): 1.377 ----- 0.602 1.455 -0.766 -0.118 RESID 134 (K): 1.993 ----- 1.094 0.693 -1.001 0.161 RESID 135 (K): -0.606 ----- 1.231 0.832 0.264 -0.597 RESID 136 (D): -1.104 ----- 0.863 -0.657 -1.942 0.367 RESID 137 (L): -1.522 ----- 0.137 0.160 0.370 -0.756 RESID 138 (I): -4.031 ----- -2.778 0.199 0.472 0.129 RESID 139 (S): 2.325 ----- 1.740 0.468 0.881 0.809 RESID 140 (Y): -2.880 ----- 1.467 -0.665 -0.379 0.603 RESID 141 (G): -3.278 ----- 0.475 0.976 ----- -0.249 RESID 142 (G): 1.199 ----- 0.677 -0.295 ----- 0.218 RESID 143 (G): -0.209 ----- -1.520 0.304 ----- 0.025 RESID 144 (W): -3.554 ----- 4.722 2.570 0.847 -0.498 RESID 145 (K): 2.050 ----- 4.256 -1.501 0.608 4.484 RESID 146 (L): -6.839 ----- 1.800 0.727 -3.778 -2.282 RESID 147 (E): 2.494 ----- 2.475 -0.452 3.278 1.861 RESID 148 (G): 2.971 ----- 0.372 1.830 ----- -0.262 RESID 149 (E): -0.308 ----- 0.591 0.376 2.088 0.380 RESID 150 (W): 2.924 ----- 0.236 1.731 -3.041 1.218 RESID 151 (K): 4.768 ----- -0.972 -0.467 -1.210 -0.363 RESID 152 (E): -4.633 ----- 1.646 0.079 0.660 -1.051 RESID 153 (G): 0.177 ----- 0.822 0.162 ----- -0.104 RESID 154 (E): -2.657 ----- 1.428 0.639 -0.056 -0.032 RESID 155 (E): ----- ----- 0.583 0.247 2.027 ----- RESID 156 (V): -14.954 ----- 1.243 -1.223 -0.330 0.505 RESID 157 (Q): -9.921 ----- 1.350 -0.899 -0.889 0.735 RESID 158 (V): -1.561 ----- 0.468 0.035 -1.071 0.039 RESID 159 (L): 0.551 ----- -1.638 -1.069 -1.352 0.231 RESID 160 (A): -5.612 ----- 3.335 1.825 -4.438 -0.795 RESID 161 (L): 4.878 ----- -0.661 -1.164 -2.515 -0.304 RESID 162 (E): -2.722 ----- 1.453 0.668 -0.199 -0.376 RESID 163 (P): ----- ----- 1.378 0.335 0.203 ----- RESID 164 (G): -0.955 ----- -0.142 0.801 ----- 0.407 RESID 165 (K): -3.680 ----- 0.941 -0.811 1.282 0.085 RESID 166 (N): 0.382 ----- 0.589 0.458 -1.569 0.379 RESID 167 (P): ----- ----- -0.362 0.453 -0.697 ----- RESID 168 (R): -0.172 ----- -1.376 1.073 0.054 -0.629 RESID 169 (A): -1.002 ----- 0.924 0.439 0.344 -0.049 RESID 170 (V): 1.656 ----- -0.502 2.318 0.446 0.055 RESID 171 (Q): 3.255 ----- -0.633 -1.639 1.019 0.507 RESID 172 (T): -7.856 ----- -2.308 -0.798 -0.544 0.405 RESID 173 (K): 0.243 ----- -0.728 -1.842 0.018 -0.379 RESID 174 (P): ----- ----- 2.670 ----- ----- ----- RESID 175 (G): -2.651 ----- 0.799 -0.743 ----- 0.328 RESID 176 (L): -4.620 ----- 1.567 1.052 2.389 0.107 RESID 177 (F): 0.120 ----- 1.639 -1.532 -1.361 1.317 RESID 178 (K): -0.987 ----- 1.103 0.589 -1.377 0.636 RESID 179 (T): -3.912 ----- 1.306 0.996 -0.009 -0.361 RESID 180 (N): ----- ----- 0.487 0.069 -0.849 ----- RESID 181 (A): -1.516 ----- 0.061 -1.224 -0.924 0.847 RESID 182 (G): 3.579 ----- 2.779 -0.443 ----- -0.324 RESID 183 (T): -0.745 ----- 0.941 -0.487 1.991 0.419 RESID 184 (I): 0.473 ----- 1.853 0.837 1.221 0.360 RESID 185 (G): 2.999 ----- 0.407 2.225 ----- 0.899 RESID 186 (A): 1.922 ----- 0.836 -2.494 -0.700 -1.024 RESID 187 (V): -2.556 ----- 1.499 -3.815 -2.994 0.903 RESID 188 (S): 3.780 ----- 1.598 -3.000 -1.291 0.578 RESID 189 (L): -7.751 ----- 1.382 -0.128 1.706 -1.585 RESID 190 (D): -0.491 ----- -0.201 -0.410 1.888 0.524 RESID 191 (F): 0.658 ----- 0.685 -1.871 0.256 -0.492 RESID 192 (S): -4.849 ----- ----- -0.568 0.695 0.565 RESID 194 (G): ----- ----- 3.172 1.210 ----- ----- RESID 195 (T): 2.966 ----- 1.498 3.028 0.191 3.684 RESID 196 (S): 7.421 ----- -2.634 0.341 5.769 4.121 RESID 197 (G): -1.296 ----- -0.427 -0.589 ----- 1.497 RESID 198 (S): -1.275 ----- ----- 4.059 -1.747 0.127 RESID 199 (P): ----- ----- -1.451 0.183 -0.263 ----- RESID 200 (I): -2.667 ----- 1.519 -0.367 -1.254 0.172 RESID 201 (I): -1.077 ----- 0.845 1.026 1.579 0.873 RESID 202 (D): -4.170 ----- 2.263 -1.887 -0.487 0.200 RESID 203 (K): -5.951 ----- 2.399 0.403 -0.642 -0.652 RESID 204 (K): 3.085 ----- 0.780 -0.201 -1.246 0.267 RESID 205 (G): 0.600 ----- 1.165 0.387 ----- 0.963 RESID 206 (K): 0.519 ----- 0.955 -0.447 -3.756 1.262 RESID 207 (V): 5.565 ----- 1.364 -2.506 -1.025 0.328 RESID 208 (V): 5.874 ----- 0.446 -3.252 1.070 0.804 RESID 209 (G): -3.085 ----- -3.841 0.743 ----- -0.369 RESID 210 (L): -9.202 ----- -0.986 -1.869 1.889 1.198 RESID 211 (Y): 3.018 ----- -1.727 -1.695 2.323 0.948 RESID 212 (G): 2.958 ----- 0.190 2.866 ----- -0.224 RESID 213 (N): 3.626 ----- 0.335 0.500 2.438 1.294 RESID 214 (G): 3.936 ----- 0.149 1.573 ----- -0.255 RESID 215 (V): -3.745 ----- -0.600 -2.284 0.495 0.220 RESID 216 (V): -5.153 ----- 3.121 -2.247 1.076 -0.462 RESID 217 (T): -7.770 ----- 3.081 -1.522 0.968 0.322 RESID 219 (S): 0.526 ----- 1.047 -1.284 1.123 -0.221 RESID 220 (G): 4.550 ----- 1.844 -1.382 ----- 0.199 RESID 221 (A): -0.797 ----- 1.066 1.461 -0.910 -0.854 RESID 222 (Y): -5.313 ----- 0.866 -0.439 0.522 -0.270 RESID 223 (V): 3.353 ----- 1.105 1.052 -1.836 -0.580 RESID 224 (S): -2.691 ----- 3.015 -1.160 -0.827 0.149 RESID 225 (A): 6.068 ----- 3.511 2.233 -1.363 1.259 RESID 226 (I): 4.995 ----- -0.376 1.709 -4.319 -0.428 RESID 227 (A): -1.828 ----- -0.599 2.334 2.197 -1.259 RESID 228 (Q): 1.174 ----- -1.325 -0.715 2.780 0.321 RESID 229 (T): 4.354 ----- -1.642 -3.247 1.817 -0.155 RESID 230 (E): -5.540 ----- 2.812 0.418 -1.246 -0.231 RESID 231 (K): -0.267 ----- 2.415 0.005 -1.936 0.500 RESID 232 (S): 5.201 ----- 0.228 0.553 -0.935 0.704 RESID 233 (I): 10.482 ----- 1.260 0.512 0.617 0.169 RESID 234 (E): 2.711 ----- -0.225 -3.038 1.578 0.192 RESID 235 (D): 1.527 ----- 0.407 0.427 -1.485 0.129 RESID 236 (N): -2.013 ----- 0.412 -0.627 0.250 0.447 RESID 237 (P): ----- ----- 1.426 0.388 -0.434 ----- RESID 238 (E): -4.811 ----- 0.601 -0.090 -0.220 -0.315 RESID 239 (I): 0.669 ----- 0.465 -1.540 1.195 -0.134 DATA CS_STAT_INFO N RMS: 3.831 ppm Count: 207 Average Difference: 0.643 +/- 3.786 ppm DATA CS_STAT_INFO HA RMS: 0.850 ppm Count: 1 Average Difference: 0.850 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.462 ppm Count: 216 Average Difference: -0.787 +/- 1.236 ppm DATA CS_STAT_INFO CA RMS: 1.324 ppm Count: 220 Average Difference: -0.041 +/- 1.326 ppm DATA CS_STAT_INFO CB RMS: 2.159 ppm Count: 189 Average Difference: 0.065 +/- 2.164 ppm DATA CS_STAT_INFO HN RMS: 0.779 ppm Count: 208 Average Difference: -0.206 +/- 0.754 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): C 174.818 174.818 173.273 1.545 RESID 2 (S): CA 58.418 58.418 58.075 0.343 RESID 2 (S): CB 64.052 64.052 64.935 -0.883 RESID 3 (A): N 125.940 125.940 126.744 -0.804 RESID 3 (A): C 177.844 177.844 175.985 1.859 RESID 3 (A): CA 52.489 52.489 51.754 0.735 RESID 3 (A): CB 19.149 19.149 20.692 -1.544 RESID 3 (A): H 8.433 8.433 8.092 0.341 RESID 4 (A): N 123.556 123.556 122.673 0.883 RESID 4 (A): C 177.920 177.920 176.338 1.582 RESID 4 (A): CA 52.100 52.100 52.227 -0.128 RESID 4 (A): CB 19.383 19.383 18.159 1.224 RESID 4 (A): H 8.263 8.263 8.459 -0.196 RESID 5 (D): N 120.523 120.523 118.719 1.804 RESID 5 (D): C 176.127 176.127 174.816 1.311 RESID 5 (D): CA 54.679 54.679 54.096 0.583 RESID 5 (D): CB 41.618 41.618 41.827 -0.209 RESID 5 (D): H 8.261 8.261 7.785 0.476 RESID 6 (L): N 121.097 121.097 121.987 -0.890 RESID 6 (L): C 176.291 176.291 177.142 -0.851 RESID 6 (L): CA 54.140 54.140 54.000 0.140 RESID 6 (L): CB 43.298 43.298 41.209 2.089 RESID 6 (L): H 8.283 8.283 7.843 0.440 RESID 7 (E): N 121.518 121.518 123.880 -2.362 RESID 7 (E): C 176.537 176.537 175.562 0.975 RESID 7 (E): CA 54.411 54.411 54.947 -0.536 RESID 7 (E): CB 33.355 33.355 31.410 1.945 RESID 7 (E): H 9.137 9.137 8.976 0.161 RESID 8 (L): N 117.214 117.214 124.564 -7.350 RESID 8 (L): C 178.166 178.166 176.680 1.486 RESID 8 (L): CA 53.556 53.556 53.920 -0.364 RESID 8 (L): CB 44.193 44.193 41.608 2.585 RESID 8 (L): H 8.295 8.295 8.238 0.057 RESID 9 (E): N 120.924 120.924 123.302 -2.378 RESID 9 (E): C 175.277 175.277 175.013 0.264 RESID 9 (E): CA 55.153 55.153 54.170 0.983 RESID 9 (E): CB 34.328 34.328 32.449 1.879 RESID 9 (E): H 8.667 8.667 8.813 -0.146 RESID 10 (R): N 132.313 132.313 122.791 9.522 RESID 10 (R): C 175.970 175.970 175.696 0.274 RESID 10 (R): CA 59.205 59.205 57.132 2.073 RESID 10 (R): CB 28.592 28.592 30.590 -1.998 RESID 10 (R): H 9.451 9.451 8.863 0.588 RESID 11 (A): N 126.988 126.988 128.864 -1.876 RESID 11 (A): C 177.051 177.051 176.320 0.731 RESID 11 (A): CA 52.299 52.299 52.325 -0.026 RESID 11 (A): CB 23.608 23.608 20.814 2.795 RESID 11 (A): H 9.053 9.053 8.414 0.639 RESID 12 (A): N 116.145 116.145 119.777 -3.632 RESID 12 (A): C 175.963 175.963 174.509 1.454 RESID 12 (A): CA 51.944 51.944 51.747 0.197 RESID 12 (A): CB 22.415 22.415 20.903 1.512 RESID 12 (A): H 7.662 7.662 7.857 -0.195 RESID 13 (D): N 119.698 119.698 119.539 0.159 RESID 13 (D): C 176.304 176.304 175.637 0.667 RESID 13 (D): CA 54.141 54.141 53.556 0.585 RESID 13 (D): CB 41.541 41.541 43.926 -2.385 RESID 13 (D): H 8.554 8.554 8.404 0.150 RESID 14 (V): N 121.604 121.604 121.503 0.101 RESID 14 (V): C 174.782 174.782 175.479 -0.697 RESID 14 (V): CA 63.357 63.357 63.808 -0.451 RESID 14 (V): CB 29.899 29.899 31.442 -1.544 RESID 14 (V): H 8.957 8.957 8.506 0.451 RESID 15 (K): N 124.201 124.201 128.631 -4.430 RESID 15 (K): C 173.508 173.508 175.012 -1.504 RESID 15 (K): CA 54.779 54.779 56.444 -1.665 RESID 15 (K): CB 34.011 34.011 34.860 -0.849 RESID 15 (K): H 6.963 6.963 8.005 -1.042 RESID 16 (W): N 123.000 123.000 130.663 -7.663 RESID 16 (W): C 176.334 176.334 175.462 0.872 RESID 16 (W): CA 57.322 57.322 56.526 0.796 RESID 16 (W): CB 29.141 29.141 28.800 0.341 RESID 16 (W): H 8.820 8.820 8.941 -0.121 RESID 17 (E): N 132.074 132.074 127.136 4.938 RESID 17 (E): C 176.750 176.750 174.755 1.995 RESID 17 (E): CA 54.573 54.573 56.500 -1.927 RESID 17 (E): CB 30.077 30.077 29.730 0.347 RESID 17 (E): H 9.214 9.214 8.169 1.045 RESID 18 (D): N 126.592 126.592 121.108 5.484 RESID 18 (D): C 177.312 177.312 175.817 1.495 RESID 18 (D): CA 56.970 56.970 55.371 1.599 RESID 18 (D): CB 41.184 41.184 41.286 -0.102 RESID 18 (D): H 8.734 8.734 8.217 0.517 RESID 19 (Q): N 117.887 117.887 117.435 0.452 RESID 19 (Q): C 175.210 175.210 174.326 0.884 RESID 19 (Q): CA 55.079 55.079 54.948 0.131 RESID 19 (Q): CB 27.577 27.577 30.267 -2.690 RESID 19 (Q): H 8.751 8.751 7.872 0.879 RESID 20 (A): N 123.133 123.133 123.588 -0.455 RESID 20 (A): C 177.872 177.872 177.178 0.694 RESID 20 (A): CA 51.939 51.939 53.094 -1.155 RESID 20 (A): CB 20.176 20.176 18.115 2.061 RESID 20 (A): H 7.358 7.358 8.095 -0.737 RESID 21 (E): N 121.158 121.158 124.311 -3.153 RESID 21 (E): C 174.814 174.814 174.570 0.244 RESID 21 (E): CA 56.439 56.439 54.433 2.006 RESID 21 (E): CB 30.540 30.540 32.654 -2.114 RESID 21 (E): H 8.068 8.068 8.651 -0.583 RESID 22 (I): N 123.532 123.532 116.996 6.536 RESID 22 (I): C 177.749 177.749 174.904 2.845 RESID 22 (I): CA 59.762 59.762 58.728 1.034 RESID 22 (I): CB 38.823 38.823 40.520 -1.697 RESID 22 (I): H 8.253 8.253 8.454 -0.201 RESID 23 (S): N 120.415 120.415 120.305 0.110 RESID 23 (S): C 178.931 178.931 174.858 4.073 RESID 23 (S): CA 57.297 57.297 58.627 -1.330 RESID 23 (S): CB 65.028 65.028 64.621 0.407 RESID 23 (S): H 8.826 8.826 8.362 0.464 RESID 24 (G): N 109.637 109.637 110.411 -0.774 RESID 24 (G): C 173.968 173.968 173.708 0.260 RESID 24 (G): CA 44.986 44.986 45.642 -0.655 RESID 24 (G): H 8.344 8.344 8.241 0.103 RESID 25 (S): N 114.322 114.322 118.448 -4.126 RESID 25 (S): C 173.083 173.083 173.771 -0.688 RESID 25 (S): CA 57.817 57.817 57.528 0.289 RESID 25 (S): CB 64.378 64.378 64.486 -0.108 RESID 25 (S): H 7.512 7.512 8.277 -0.765 RESID 26 (S): N 112.681 112.681 120.201 -7.520 RESID 26 (S): C 172.520 172.520 173.521 -1.001 RESID 26 (S): CA 54.532 54.532 57.499 -2.967 RESID 26 (S): CB 63.513 63.513 62.701 0.812 RESID 26 (S): H 8.390 8.390 7.551 0.839 RESID 27 (P): C 175.326 175.326 176.143 -0.817 RESID 27 (P): CA 62.891 62.891 62.493 0.398 RESID 27 (P): CB 32.122 32.122 32.039 0.083 RESID 28 (I): N 117.805 117.805 118.957 -1.152 RESID 28 (I): C 176.830 176.830 176.291 0.539 RESID 28 (I): CA 60.928 60.928 60.282 0.646 RESID 28 (I): CB 38.464 38.464 37.541 0.923 RESID 28 (I): H 8.068 8.068 8.096 -0.028 RESID 29 (L): N 126.813 126.813 127.997 -1.184 RESID 29 (L): C 176.201 176.201 176.362 -0.161 RESID 29 (L): CA 53.655 53.655 53.947 -0.292 RESID 29 (L): CB 46.154 46.154 45.588 0.566 RESID 29 (L): H 8.740 8.740 8.134 0.606 RESID 30 (S): N 118.818 118.818 120.323 -1.505 RESID 30 (S): CA 58.364 58.364 59.221 -0.857 RESID 30 (S): CB 63.522 63.522 63.723 -0.201 RESID 30 (S): H 8.920 8.920 8.744 0.176 RESID 31 (I): N 119.416 119.416 123.934 -4.518 RESID 31 (I): C 176.112 176.112 173.763 2.349 RESID 31 (I): CA 58.478 58.478 59.755 -1.277 RESID 31 (I): CB 42.961 42.961 42.436 0.525 RESID 31 (I): H 8.291 8.291 8.518 -0.227 RESID 32 (T): N 115.858 115.858 122.010 -6.152 RESID 32 (T): C 173.764 173.764 173.930 -0.166 RESID 32 (T): CA 60.786 60.786 60.554 0.232 RESID 32 (T): CB 70.836 70.836 68.970 1.866 RESID 32 (T): H 8.908 8.908 8.616 0.292 RESID 33 (I): N 124.516 124.516 128.717 -4.201 RESID 33 (I): C 177.171 177.171 175.967 1.204 RESID 33 (I): CA 61.153 61.153 60.639 0.514 RESID 33 (I): CB 39.260 39.260 37.889 1.371 RESID 33 (I): H 8.623 8.623 8.603 0.020 RESID 34 (S): N 123.627 123.627 124.884 -1.257 RESID 34 (S): C 176.264 176.264 174.438 1.826 RESID 34 (S): CA 58.294 58.294 57.926 0.368 RESID 34 (S): CB 64.470 64.470 64.533 -0.063 RESID 34 (S): H 8.832 8.832 8.317 0.515 RESID 35 (E): N 119.589 119.589 125.410 -5.821 RESID 35 (E): C 176.550 176.550 174.993 1.557 RESID 35 (E): CA 59.132 59.132 57.696 1.436 RESID 35 (E): CB 28.634 28.634 29.164 -0.530 RESID 35 (E): H 8.838 8.838 9.488 -0.650 RESID 36 (D): N 114.406 114.406 114.057 0.349 RESID 36 (D): C 177.064 177.064 175.288 1.776 RESID 36 (D): CA 52.677 52.677 55.292 -2.615 RESID 36 (D): CB 39.890 39.890 39.553 0.336 RESID 36 (D): H 7.709 7.709 8.431 -0.722 RESID 37 (G): N 107.447 107.447 104.176 3.271 RESID 37 (G): C 175.396 175.396 173.993 1.403 RESID 37 (G): CA 46.784 46.784 45.194 1.590 RESID 37 (G): H 8.064 8.064 7.784 0.280 RESID 38 (S): N 116.895 116.895 117.061 -0.166 RESID 38 (S): C 174.769 174.769 173.304 1.465 RESID 38 (S): CA 58.731 58.731 57.380 1.351 RESID 38 (S): CB 63.539 63.539 64.451 -0.912 RESID 38 (S): H 8.033 8.033 8.126 -0.093 RESID 39 (M): N 125.939 125.939 118.769 7.170 RESID 39 (M): C 176.098 176.098 174.012 2.086 RESID 39 (M): CA 55.144 55.144 54.771 0.373 RESID 39 (M): CB 34.528 34.528 36.767 -2.239 RESID 39 (M): H 9.170 9.170 8.500 0.670 RESID 40 (S): N 114.565 114.565 114.278 0.287 RESID 40 (S): C 173.430 173.430 172.352 1.078 RESID 40 (S): CA 57.071 57.071 57.326 -0.255 RESID 40 (S): CB 65.778 65.778 65.437 0.341 RESID 40 (S): H 8.443 8.443 8.753 -0.310 RESID 41 (I): N 124.144 124.144 122.286 1.858 RESID 41 (I): C 177.097 177.097 176.037 1.060 RESID 41 (I): CA 62.405 62.405 60.491 1.914 RESID 41 (I): CB 37.829 37.829 38.337 -0.507 RESID 41 (I): H 8.910 8.910 8.628 0.282 RESID 42 (K): N 129.562 129.562 123.620 5.942 RESID 42 (K): C 176.844 176.844 176.297 0.547 RESID 42 (K): CA 57.101 57.101 57.288 -0.187 RESID 42 (K): CB 32.713 32.713 32.463 0.250 RESID 42 (K): H 8.661 8.661 8.435 0.226 RESID 46 (E): H 8.296 8.296 8.555 -0.259 RESID 47 (E): N 122.151 122.151 119.298 2.853 RESID 47 (E): C 177.260 177.260 174.962 2.298 RESID 47 (E): CA 56.772 56.772 56.042 0.730 RESID 47 (E): CB 29.912 29.912 31.111 -1.200 RESID 47 (E): H 8.471 8.471 8.301 0.170 RESID 48 (Q): N 121.644 121.644 121.772 -0.128 RESID 48 (Q): C 176.917 176.917 174.511 2.406 RESID 48 (Q): CA 55.839 55.839 55.128 0.711 RESID 48 (Q): CB 29.274 29.274 31.077 -1.803 RESID 48 (Q): H 8.486 8.486 8.607 -0.121 RESID 49 (T): N 115.991 115.991 112.823 3.168 RESID 49 (T): C 175.373 175.373 172.439 2.934 RESID 49 (T): CA 61.987 61.987 61.546 0.441 RESID 49 (T): CB 69.915 69.915 70.728 -0.813 RESID 49 (T): H 8.271 8.271 8.610 -0.339 RESID 50 (L): N 124.864 124.864 122.109 2.755 RESID 50 (L): C 178.744 178.744 175.980 2.764 RESID 50 (L): CA 55.600 55.600 55.784 -0.184 RESID 50 (L): CB 41.789 41.789 42.652 -0.863 RESID 50 (L): H 8.387 8.387 8.376 0.011 RESID 51 (G): N 109.791 109.791 111.535 -1.744 RESID 51 (G): C 175.578 175.578 174.102 1.476 RESID 51 (G): CA 45.461 45.461 44.456 1.005 RESID 51 (G): H 8.442 8.442 8.191 0.251 RESID 54 (G): C 175.240 175.240 172.588 2.652 RESID 54 (G): CA 44.919 44.919 44.962 -0.044 RESID 55 (S): N 115.566 115.566 117.425 -1.859 RESID 55 (S): C 176.034 176.034 175.521 0.513 RESID 55 (S): CA 58.579 58.579 59.661 -1.082 RESID 55 (S): CB 63.944 63.944 63.135 0.809 RESID 55 (S): H 8.364 8.364 8.525 -0.161 RESID 56 (G): N 110.809 110.809 114.297 -3.488 RESID 56 (G): C 175.569 175.569 174.112 1.457 RESID 56 (G): CA 45.599 45.599 44.648 0.951 RESID 56 (G): H 8.533 8.533 8.487 0.046 RESID 59 (G): C 174.320 174.320 173.564 0.756 RESID 59 (G): CA 45.298 45.298 44.717 0.581 RESID 60 (E): N 121.154 121.154 122.483 -1.329 RESID 60 (E): C 177.130 177.130 175.621 1.509 RESID 60 (E): CA 56.817 56.817 54.840 1.977 RESID 60 (E): CB 29.884 29.884 28.975 0.909 RESID 60 (E): H 8.309 8.309 8.252 0.057 RESID 61 (F): N 120.679 120.679 122.622 -1.943 RESID 61 (F): C 176.283 176.283 175.111 1.172 RESID 61 (F): CA 57.649 57.649 55.435 2.214 RESID 61 (F): CB 39.121 39.121 38.270 0.851 RESID 61 (F): H 8.336 8.336 7.698 0.638 RESID 62 (A): N 126.042 126.042 122.268 3.774 RESID 62 (A): C 178.416 178.416 176.850 1.566 RESID 62 (A): CA 52.718 52.718 52.265 0.453 RESID 62 (A): CB 19.000 19.000 17.974 1.026 RESID 62 (A): H 8.117 8.117 8.594 -0.477 RESID 63 (G): N 107.177 107.177 104.003 3.174 RESID 63 (G): C 174.354 174.354 173.324 1.030 RESID 63 (G): CA 45.255 45.255 44.115 1.140 RESID 63 (G): H 7.633 7.633 7.426 0.207 RESID 64 (V): N 119.038 119.038 119.572 -0.534 RESID 64 (V): C 176.436 176.436 175.761 0.675 RESID 64 (V): CA 62.228 62.228 62.706 -0.478 RESID 64 (V): CB 32.332 32.332 32.394 -0.062 RESID 64 (V): H 7.828 7.828 8.044 -0.216 RESID 65 (L): N 125.286 125.286 118.558 6.728 RESID 65 (L): C 177.003 177.003 174.570 2.433 RESID 65 (L): CA 54.757 54.757 54.723 0.034 RESID 65 (L): CB 41.759 41.759 44.541 -2.782 RESID 65 (L): H 8.108 8.108 7.678 0.430 RESID 66 (W): N 121.659 121.659 122.495 -0.836 RESID 66 (W): C 176.126 176.126 176.049 0.077 RESID 66 (W): CA 56.961 56.961 55.172 1.789 RESID 66 (W): CB 29.776 29.776 30.698 -0.922 RESID 66 (W): H 7.952 7.952 7.938 0.014 RESID 67 (D): N 121.666 121.666 121.600 0.066 RESID 67 (D): C 176.127 176.127 175.979 0.148 RESID 67 (D): CA 54.200 54.200 53.545 0.655 RESID 67 (D): CB 41.457 41.457 40.345 1.112 RESID 67 (D): H 8.266 8.266 8.629 -0.363 RESID 68 (V): N 121.036 121.036 120.550 0.486 RESID 68 (V): C 175.255 175.255 174.475 0.780 RESID 68 (V): CA 59.916 59.916 58.458 1.458 RESID 68 (V): CB 32.229 32.229 32.682 -0.453 RESID 68 (V): H 7.954 7.954 7.669 0.285 RESID 69 (P): C 177.494 177.494 176.193 1.301 RESID 69 (P): CA 63.246 63.246 63.553 -0.307 RESID 69 (P): CB 31.634 31.634 30.840 0.794 RESID 70 (S): N 117.420 117.420 119.332 -1.912 RESID 70 (S): C 172.881 172.881 173.360 -0.479 RESID 70 (S): CA 56.807 56.807 55.416 1.391 RESID 70 (S): CB 63.403 63.403 63.810 -0.407 RESID 70 (S): H 8.402 8.402 7.928 0.474 RESID 73 (P): C 177.762 177.762 177.859 -0.097 RESID 73 (P): CA 63.000 63.000 64.262 -1.262 RESID 73 (P): CB 31.595 31.595 31.635 -0.040 RESID 74 (V): N 119.837 119.837 116.494 3.343 RESID 74 (V): C 177.459 177.459 177.187 0.272 RESID 74 (V): CA 62.384 62.384 63.084 -0.700 RESID 74 (V): CB 32.410 32.410 31.776 0.634 RESID 74 (V): H 8.187 8.187 7.669 0.518 RESID 75 (G): N 112.072 112.072 108.044 4.028 RESID 75 (G): C 174.507 174.507 173.386 1.121 RESID 75 (G): CA 45.145 45.145 45.816 -0.672 RESID 75 (G): H 8.430 8.430 7.960 0.470 RESID 76 (K): N 121.004 121.004 124.775 -3.771 RESID 76 (K): C 177.041 177.041 175.359 1.682 RESID 76 (K): CA 56.142 56.142 56.209 -0.067 RESID 76 (K): CB 32.895 32.895 34.115 -1.220 RESID 76 (K): H 8.207 8.207 8.107 0.100 RESID 77 (A): N 124.982 124.982 121.730 3.252 RESID 77 (A): C 178.111 178.111 177.581 0.530 RESID 77 (A): CA 52.860 52.860 52.006 0.854 RESID 77 (A): CB 18.986 18.986 18.743 0.243 RESID 77 (A): H 8.431 8.431 8.183 0.248 RESID 81 (D): N 119.416 119.416 118.688 0.728 RESID 81 (D): C 177.906 177.906 175.095 2.811 RESID 81 (D): CA 55.828 55.828 55.726 0.102 RESID 81 (D): CB 40.359 40.359 39.168 1.191 RESID 81 (D): H 7.783 7.783 8.448 -0.665 RESID 82 (G): N 107.560 107.560 104.765 2.795 RESID 82 (G): C 172.007 172.007 172.235 -0.228 RESID 82 (G): CA 45.403 45.403 43.960 1.443 RESID 82 (G): H 8.798 8.798 8.375 0.423 RESID 83 (A): N 122.533 122.533 127.421 -4.888 RESID 83 (A): C 177.344 177.344 175.919 1.425 RESID 83 (A): CA 50.920 50.920 51.082 -0.162 RESID 83 (A): CB 19.604 19.604 20.054 -0.450 RESID 83 (A): H 9.377 9.377 8.265 1.112 RESID 84 (Y): N 122.717 122.717 123.834 -1.117 RESID 84 (Y): C 175.579 175.579 175.430 0.149 RESID 84 (Y): CA 57.131 57.131 57.367 -0.236 RESID 84 (Y): CB 42.788 42.788 43.455 -0.667 RESID 84 (Y): H 9.506 9.506 9.029 0.477 RESID 85 (R): N 116.594 116.594 120.829 -4.235 RESID 85 (R): C 175.587 175.587 174.422 1.165 RESID 85 (R): CA 55.330 55.330 54.880 0.450 RESID 85 (R): CB 32.676 32.676 33.606 -0.930 RESID 85 (R): H 9.170 9.170 9.155 0.015 RESID 86 (I): N 121.076 121.076 127.432 -6.356 RESID 86 (I): C 176.096 176.096 174.911 1.185 RESID 86 (I): CA 61.131 61.131 61.393 -0.262 RESID 86 (I): CB 38.654 38.654 39.042 -0.388 RESID 86 (I): H 8.816 8.816 8.544 0.272 RESID 87 (K): N 126.301 126.301 127.282 -0.981 RESID 87 (K): C 174.688 174.688 174.260 0.428 RESID 87 (K): CA 54.547 54.547 54.865 -0.318 RESID 87 (K): CB 35.732 35.732 36.466 -0.734 RESID 87 (K): H 9.562 9.562 8.665 0.897 RESID 88 (Q): N 121.343 121.343 126.025 -4.682 RESID 88 (Q): C 176.135 176.135 174.300 1.835 RESID 88 (Q): CA 54.389 54.389 55.006 -0.617 RESID 88 (Q): CB 32.781 32.781 30.473 2.308 RESID 88 (Q): H 9.180 9.180 8.522 0.658 RESID 89 (K): N 131.180 131.180 125.671 5.509 RESID 89 (K): C 176.300 176.300 175.571 0.729 RESID 89 (K): CA 57.509 57.509 54.718 2.792 RESID 89 (K): CB 32.282 32.282 35.608 -3.326 RESID 89 (K): H 9.184 9.184 8.375 0.809 RESID 90 (G): N 115.574 115.574 113.149 2.425 RESID 90 (G): C 175.100 175.100 174.821 0.279 RESID 90 (G): CA 44.353 44.353 43.504 0.849 RESID 90 (G): H 7.976 7.976 8.511 -0.535 RESID 91 (I): N 120.578 120.578 118.961 1.617 RESID 91 (I): C 176.607 176.607 177.479 -0.872 RESID 91 (I): CA 58.446 58.446 63.236 -4.790 RESID 91 (I): CB 37.677 37.677 37.614 0.063 RESID 91 (I): H 8.412 8.412 8.421 -0.009 RESID 92 (L): N 118.690 118.690 116.156 2.534 RESID 92 (L): C 177.453 177.453 177.050 0.403 RESID 92 (L): CA 54.556 54.556 55.466 -0.910 RESID 92 (L): CB 41.478 41.478 42.311 -0.833 RESID 92 (L): H 8.300 8.300 7.860 0.440 RESID 93 (G): N 107.203 107.203 101.395 5.808 RESID 93 (G): C 174.004 174.004 173.058 0.946 RESID 93 (G): CA 44.548 44.548 44.932 -0.384 RESID 93 (G): H 7.405 7.405 7.637 -0.232 RESID 94 (Y): N 120.715 120.715 116.090 4.625 RESID 94 (Y): C 177.338 177.338 173.163 4.175 RESID 94 (Y): CA 58.629 58.629 58.245 0.384 RESID 94 (Y): CB 40.670 40.670 38.479 2.191 RESID 94 (Y): H 8.964 8.964 8.181 0.783 RESID 95 (S): N 115.389 115.389 119.029 -3.640 RESID 95 (S): C 174.208 174.208 173.478 0.730 RESID 95 (S): CA 57.526 57.526 56.358 1.168 RESID 95 (S): CB 65.490 65.490 65.670 -0.180 RESID 95 (S): H 8.603 8.603 7.137 1.466 RESID 96 (Q): N 125.159 125.159 123.835 1.324 RESID 96 (Q): CA 56.214 56.214 55.763 0.451 RESID 96 (Q): CB 28.207 28.207 29.671 -1.464 RESID 96 (Q): H 9.368 9.368 8.240 1.128 RESID 97 (I): N 119.920 119.920 114.251 5.669 RESID 97 (I): C 175.406 175.406 175.621 -0.215 RESID 97 (I): CA 60.743 60.743 60.609 0.134 RESID 97 (I): CB 38.883 38.883 40.877 -1.994 RESID 97 (I): H 8.646 8.646 8.402 0.244 RESID 98 (G): N 107.772 107.772 107.995 -0.223 RESID 98 (G): C 171.754 171.754 172.265 -0.511 RESID 98 (G): CA 46.304 46.304 45.488 0.816 RESID 98 (G): H 7.696 7.696 7.894 -0.198 RESID 99 (A): N 123.594 123.594 120.812 2.782 RESID 99 (A): C 176.061 176.061 175.420 0.641 RESID 99 (A): CA 50.975 50.975 51.420 -0.445 RESID 99 (A): CB 23.502 23.502 21.970 1.532 RESID 99 (A): H 9.138 9.138 8.369 0.769 RESID 100 (G): N 104.159 104.159 106.416 -2.257 RESID 100 (G): C 173.928 173.928 172.156 1.772 RESID 100 (G): CA 46.905 46.905 45.929 0.976 RESID 100 (G): H 8.789 8.789 8.560 0.229 RESID 101 (V): N 115.725 115.725 121.476 -5.751 RESID 101 (V): C 175.575 175.575 173.843 1.732 RESID 101 (V): CA 59.960 59.960 61.070 -1.110 RESID 101 (V): CB 36.539 36.539 34.109 2.430 RESID 101 (V): H 8.390 8.390 8.218 0.172 RESID 102 (Y): N 134.432 134.432 130.245 4.187 RESID 102 (Y): C 175.713 175.713 173.398 2.315 RESID 102 (Y): CA 57.449 57.449 56.082 1.367 RESID 102 (Y): CB 41.243 41.243 42.606 -1.363 RESID 102 (Y): H 10.090 10.090 9.273 0.817 RESID 103 (K): N 127.768 127.768 127.509 0.259 RESID 103 (K): C 175.474 175.474 176.170 -0.696 RESID 103 (K): CA 56.447 56.447 55.229 1.218 RESID 103 (K): CB 36.408 36.408 34.160 2.248 RESID 103 (K): H 8.975 8.975 8.985 -0.010 RESID 104 (E): N 126.073 126.073 125.019 1.054 RESID 104 (E): C 177.314 177.314 176.225 1.089 RESID 104 (E): CA 56.763 56.763 58.944 -2.181 RESID 104 (E): CB 27.964 27.964 28.513 -0.549 RESID 104 (E): H 9.303 9.303 8.919 0.384 RESID 105 (G): N 104.651 104.651 106.915 -2.264 RESID 105 (G): C 174.420 174.420 173.796 0.624 RESID 105 (G): CA 45.847 45.847 44.982 0.865 RESID 105 (G): H 8.586 8.586 8.394 0.192 RESID 106 (T): N 117.019 117.019 117.479 -0.460 RESID 106 (T): C 172.846 172.846 171.779 1.067 RESID 106 (T): CA 60.955 60.955 60.886 0.069 RESID 106 (T): CB 71.878 71.878 70.490 1.388 RESID 106 (T): H 7.478 7.478 8.116 -0.638 RESID 107 (F): N 126.127 126.127 128.598 -2.471 RESID 107 (F): C 173.267 173.267 172.650 0.617 RESID 107 (F): CA 57.375 57.375 54.893 2.482 RESID 107 (F): CB 40.046 40.046 41.482 -1.436 RESID 107 (F): H 9.007 9.007 8.457 0.550 RESID 108 (H): N 126.799 126.799 127.126 -0.327 RESID 108 (H): C 174.178 174.178 173.421 0.757 RESID 108 (H): CA 55.778 55.778 54.972 0.806 RESID 108 (H): CB 30.587 30.587 33.308 -2.721 RESID 108 (H): H 7.972 7.972 8.723 -0.751 RESID 109 (T): N 116.641 116.641 114.844 1.797 RESID 109 (T): C 173.754 173.754 173.118 0.636 RESID 109 (T): CA 60.602 60.602 59.381 1.221 RESID 109 (T): CB 67.918 67.918 70.613 -2.695 RESID 109 (T): H 8.946 8.946 8.570 0.376 RESID 110 (M): N 116.709 116.709 120.410 -3.701 RESID 110 (M): C 177.998 177.998 177.508 0.490 RESID 110 (M): CA 55.200 55.200 55.548 -0.348 RESID 110 (M): CB 33.671 33.671 31.975 1.696 RESID 110 (M): H 8.638 8.638 8.617 0.021 RESID 111 (W): N 125.294 125.294 125.251 0.043 RESID 111 (W): C 178.725 178.725 177.410 1.315 RESID 111 (W): CA 61.379 61.379 61.313 0.066 RESID 111 (W): CB 27.279 27.279 30.759 -3.480 RESID 111 (W): H 7.426 7.426 8.406 -0.980 RESID 112 (H): N 111.409 111.409 116.029 -4.620 RESID 112 (H): C 175.936 175.936 176.971 -1.035 RESID 112 (H): CA 58.899 58.899 57.306 1.593 RESID 112 (H): CB 28.972 28.972 29.373 -0.401 RESID 112 (H): H 9.145 9.145 7.954 1.191 RESID 113 (V): N 119.200 119.200 115.765 3.435 RESID 113 (V): C 176.295 176.295 175.930 0.365 RESID 113 (V): CA 65.278 65.278 64.477 0.801 RESID 113 (V): CB 30.980 30.980 32.142 -1.162 RESID 113 (V): H 7.044 7.044 7.476 -0.432 RESID 114 (T): N 100.665 100.665 113.083 -12.418 RESID 114 (T): CA 60.972 60.972 61.537 -0.565 RESID 114 (T): CB 69.811 69.811 71.462 -1.651 RESID 114 (T): H 6.258 6.258 7.335 -1.077 RESID 115 (R): N 120.963 120.963 125.127 -4.164 RESID 115 (R): C 176.193 176.193 176.066 0.127 RESID 115 (R): CA 56.335 56.335 55.375 0.960 RESID 115 (R): CB 31.507 31.507 29.105 2.402 RESID 115 (R): H 8.904 8.904 8.700 0.204 RESID 116 (G): N 100.910 100.910 107.709 -6.799 RESID 116 (G): C 173.731 173.731 173.613 0.118 RESID 116 (G): CA 44.962 44.962 44.653 0.309 RESID 116 (G): H 6.809 6.809 7.477 -0.668 RESID 117 (A): N 120.615 120.615 122.562 -1.947 RESID 117 (A): C 178.516 178.516 175.940 2.576 RESID 117 (A): CA 52.264 52.264 50.677 1.587 RESID 117 (A): CB 19.398 19.398 21.341 -1.943 RESID 117 (A): H 7.333 7.333 7.570 -0.237 RESID 118 (V): N 120.310 120.310 118.616 1.694 RESID 118 (V): C 174.718 174.718 175.519 -0.801 RESID 118 (V): CA 58.428 58.428 63.057 -4.629 RESID 118 (V): CB 31.917 31.917 32.532 -0.615 RESID 118 (V): H 8.421 8.421 8.211 0.210 RESID 119 (L): N 122.335 122.335 126.432 -4.097 RESID 119 (L): C 176.670 176.670 175.697 0.973 RESID 119 (L): CA 52.937 52.937 53.934 -0.997 RESID 119 (L): CB 44.403 44.403 44.701 -0.298 RESID 119 (L): H 7.921 7.921 8.591 -0.670 RESID 120 (M): N 116.682 116.682 119.999 -3.317 RESID 120 (M): HA 4.313 4.313 5.086 -0.773 RESID 120 (M): CB 14.262 14.262 32.209 -17.947 RESID 120 (M): H 8.260 8.260 8.164 0.096 RESID 121 (H): N 119.848 119.848 124.426 -4.578 RESID 121 (H): C 175.263 175.263 174.387 0.876 RESID 121 (H): CA 56.430 56.430 53.941 2.490 RESID 121 (H): CB 32.123 32.123 30.044 2.079 RESID 121 (H): H 8.821 8.821 8.880 -0.059 RESID 122 (K): N 128.348 128.348 129.022 -0.674 RESID 122 (K): C 177.400 177.400 176.292 1.108 RESID 122 (K): CA 57.092 57.092 57.136 -0.044 RESID 122 (K): CB 29.525 29.525 30.783 -1.258 RESID 122 (K): H 9.511 9.511 8.855 0.656 RESID 123 (G): N 104.334 104.334 106.751 -2.417 RESID 123 (G): C 174.443 174.443 174.535 -0.092 RESID 123 (G): CA 45.310 45.310 45.374 -0.064 RESID 123 (G): H 8.780 8.780 8.751 0.029 RESID 124 (K): N 121.861 121.861 121.907 -0.046 RESID 124 (K): C 175.658 175.658 175.799 -0.141 RESID 124 (K): CA 55.025 55.025 55.683 -0.658 RESID 124 (K): CB 33.198 33.198 33.567 -0.369 RESID 124 (K): H 7.884 7.884 7.894 -0.010 RESID 125 (R): N 123.381 123.381 119.791 3.590 RESID 125 (R): C 177.103 177.103 175.996 1.107 RESID 125 (R): CA 56.187 56.187 55.225 0.962 RESID 125 (R): CB 31.811 31.811 32.262 -0.451 RESID 125 (R): H 8.408 8.408 8.383 0.024 RESID 126 (I): N 125.675 125.675 121.237 4.438 RESID 126 (I): C 175.636 175.636 174.318 1.318 RESID 126 (I): CA 61.145 61.145 60.174 0.971 RESID 126 (I): CB 39.048 39.048 41.029 -1.981 RESID 126 (I): H 9.392 9.392 8.457 0.935 RESID 127 (E): N 125.106 125.106 128.810 -3.704 RESID 127 (E): C 175.572 175.572 174.387 1.185 RESID 127 (E): CA 54.564 54.564 51.918 2.646 RESID 127 (E): CB 29.392 29.392 30.317 -0.925 RESID 127 (E): H 8.656 8.656 8.390 0.266 RESID 129 (S): C 174.227 174.227 175.199 -0.972 RESID 129 (S): CA 59.132 59.132 59.584 -0.452 RESID 129 (S): CB 65.312 65.312 64.211 1.101 RESID 130 (W): N 123.643 123.643 121.583 2.060 RESID 130 (W): C 173.323 173.323 173.596 -0.273 RESID 130 (W): CA 58.046 58.046 57.699 0.347 RESID 130 (W): CB 30.110 30.110 32.705 -2.595 RESID 130 (W): H 7.872 7.872 8.079 -0.207 RESID 131 (A): N 125.303 125.303 127.325 -2.022 RESID 131 (A): C 175.239 175.239 175.037 0.202 RESID 131 (A): CA 51.751 51.751 52.219 -0.468 RESID 131 (A): CB 22.736 22.736 21.572 1.164 RESID 131 (A): H 7.125 7.125 8.004 -0.879 RESID 132 (D): N 117.019 117.019 125.554 -8.535 RESID 132 (D): C 176.939 176.939 175.683 1.256 RESID 132 (D): CA 53.270 53.270 53.658 -0.388 RESID 132 (D): CB 43.930 43.930 43.633 0.297 RESID 132 (D): H 7.478 7.478 8.866 -1.388 RESID 133 (V): N 125.305 125.305 125.452 -0.147 RESID 133 (V): C 177.366 177.366 176.068 1.298 RESID 133 (V): CA 65.864 65.864 64.316 1.548 RESID 133 (V): CB 30.649 30.649 31.536 -0.887 RESID 133 (V): H 8.319 8.319 8.243 0.076 RESID 134 (K): N 120.649 120.649 118.748 1.901 RESID 134 (K): C 178.941 178.941 177.389 1.552 RESID 134 (K): CA 59.541 59.541 58.340 1.201 RESID 134 (K): CB 31.672 31.672 32.027 -0.355 RESID 134 (K): H 7.707 7.707 8.204 -0.497 RESID 135 (K): N 115.496 115.496 118.218 -2.722 RESID 135 (K): C 176.980 176.980 176.146 0.834 RESID 135 (K): CA 57.092 57.092 56.504 0.588 RESID 135 (K): CB 33.285 33.285 31.684 1.601 RESID 135 (K): H 7.589 7.589 7.597 -0.008 RESID 136 (D): N 116.809 116.809 118.322 -1.513 RESID 136 (D): C 175.653 175.653 174.603 1.050 RESID 136 (D): CA 54.359 54.359 55.181 -0.822 RESID 136 (D): CB 37.604 37.604 39.496 -1.892 RESID 136 (D): H 7.989 7.989 7.925 0.064 RESID 137 (L): N 117.085 117.085 120.863 -3.778 RESID 137 (L): C 175.118 175.118 174.595 0.523 RESID 137 (L): CA 54.467 54.467 54.442 0.025 RESID 137 (L): CB 46.512 46.512 45.887 0.625 RESID 137 (L): H 7.761 7.761 8.252 -0.491 RESID 138 (I): N 117.920 117.920 124.733 -6.813 RESID 138 (I): C 172.151 172.151 173.563 -1.412 RESID 138 (I): CA 60.392 60.392 59.551 0.841 RESID 138 (I): CB 41.626 41.626 41.092 0.534 RESID 138 (I): H 8.631 8.631 8.853 -0.222 RESID 139 (S): N 120.911 120.911 123.389 -2.478 RESID 139 (S): C 174.585 174.585 172.284 2.301 RESID 139 (S): CA 57.041 57.041 57.049 -0.008 RESID 139 (S): CB 67.794 67.794 67.195 0.599 RESID 139 (S): H 10.014 10.014 8.879 1.135 RESID 140 (Y): N 120.343 120.343 121.139 -0.796 RESID 140 (Y): C 176.448 176.448 175.202 1.246 RESID 140 (Y): CA 57.366 57.366 56.468 0.898 RESID 140 (Y): CB 41.005 41.005 41.863 -0.858 RESID 140 (Y): H 9.434 9.434 8.807 0.627 RESID 141 (G): N 112.307 112.307 116.037 -3.730 RESID 141 (G): C 173.853 173.853 173.497 0.356 RESID 141 (G): CA 46.067 46.067 44.857 1.210 RESID 141 (G): H 8.438 8.438 8.513 -0.075 RESID 142 (G): N 107.578 107.578 108.000 -0.422 RESID 142 (G): C 173.376 173.376 173.222 0.154 RESID 142 (G): CA 44.472 44.472 44.923 -0.451 RESID 142 (G): H 7.476 7.476 7.245 0.231 RESID 143 (G): N 105.755 105.755 106.014 -0.259 RESID 143 (G): C 173.011 173.011 174.005 -0.994 RESID 143 (G): CA 43.928 43.928 42.618 1.310 RESID 143 (G): H 8.367 8.367 7.743 0.624 RESID 144 (W): N 119.398 119.398 123.202 -3.804 RESID 144 (W): C 179.015 179.015 174.752 4.263 RESID 144 (W): CA 59.983 59.983 57.282 2.701 RESID 144 (W): CB 29.717 29.717 29.036 0.681 RESID 144 (W): H 8.013 8.013 8.501 -0.488 RESID 145 (K): N 127.239 127.239 126.183 1.056 RESID 145 (K): C 177.583 177.583 173.382 4.201 RESID 145 (K): CA 54.198 54.198 55.126 -0.928 RESID 145 (K): CB 34.922 34.922 34.232 0.690 RESID 145 (K): H 11.388 11.388 7.120 4.268 RESID 146 (L): N 117.331 117.331 123.692 -6.361 RESID 146 (L): C 177.962 177.962 175.487 2.475 RESID 146 (L): CA 55.294 55.294 54.939 0.355 RESID 146 (L): CB 38.844 38.844 44.349 -5.505 RESID 146 (L): H 5.842 5.842 7.918 -2.076 RESID 147 (E): N 120.679 120.679 116.272 4.407 RESID 147 (E): C 177.813 177.813 174.831 2.982 RESID 147 (E): CA 56.067 56.067 56.127 -0.060 RESID 147 (E): CB 32.477 32.477 29.058 3.419 RESID 147 (E): H 9.137 9.137 7.679 1.458 RESID 148 (G): N 108.928 108.928 107.830 1.098 RESID 148 (G): C 173.596 173.596 172.577 1.019 RESID 148 (G): CA 46.572 46.572 44.937 1.635 RESID 148 (G): H 7.737 7.737 7.603 0.134 RESID 149 (E): N 125.431 125.431 125.124 0.307 RESID 149 (E): C 176.088 176.088 175.423 0.665 RESID 149 (E): CA 54.544 54.544 54.718 -0.174 RESID 149 (E): CB 32.087 32.087 29.853 2.234 RESID 149 (E): H 8.778 8.778 8.581 0.197 RESID 150 (W): N 129.539 129.539 127.225 2.314 RESID 150 (W): C 175.394 175.394 175.737 -0.343 RESID 150 (W): CA 59.394 59.394 57.506 1.888 RESID 150 (W): CB 27.694 27.694 30.564 -2.870 RESID 150 (W): H 9.492 9.492 8.539 0.953 RESID 151 (K): N 130.080 130.080 128.503 1.577 RESID 151 (K): C 173.707 173.707 175.336 -1.629 RESID 151 (K): CA 53.896 53.896 55.284 -1.388 RESID 151 (K): CB 33.185 33.185 32.920 0.265 RESID 151 (K): H 7.342 7.342 8.236 -0.894 RESID 152 (E): N 121.134 121.134 125.840 -4.706 RESID 152 (E): C 177.820 177.820 176.069 1.751 RESID 152 (E): CA 57.624 57.624 57.097 0.527 RESID 152 (E): CB 28.808 28.808 28.509 0.299 RESID 152 (E): H 7.520 7.520 8.421 -0.901 RESID 153 (G): N 112.956 112.956 113.653 -0.697 RESID 153 (G): C 174.929 174.929 174.470 0.459 RESID 153 (G): CA 45.126 45.126 44.839 0.287 RESID 153 (G): H 7.877 7.877 8.251 -0.374 RESID 154 (E): N 119.757 119.757 122.021 -2.264 RESID 154 (E): C 178.104 178.104 176.099 2.005 RESID 154 (E): CA 56.330 56.330 56.123 0.207 RESID 154 (E): CB 30.049 30.049 30.660 -0.611 RESID 154 (E): H 7.888 7.888 7.676 0.212 RESID 155 (E): C 176.332 176.332 175.333 0.999 RESID 155 (E): CA 57.259 57.259 56.538 0.721 RESID 155 (E): CB 31.415 31.415 29.682 1.733 RESID 156 (V): N 109.669 109.669 123.518 -13.849 RESID 156 (V): C 175.639 175.639 174.069 1.570 RESID 156 (V): CA 58.758 58.758 59.150 -0.392 RESID 156 (V): CB 35.717 35.717 36.253 -0.536 RESID 156 (V): H 8.815 8.815 8.313 0.502 RESID 157 (Q): N 116.392 116.392 126.282 -9.890 RESID 157 (Q): C 176.745 176.745 174.382 2.363 RESID 157 (Q): CA 53.863 53.863 53.594 0.269 RESID 157 (Q): CB 29.762 29.762 30.211 -0.449 RESID 157 (Q): H 9.084 9.084 8.403 0.681 RESID 158 (V): N 121.041 121.041 123.643 -2.602 RESID 158 (V): C 175.316 175.316 175.257 0.059 RESID 158 (V): CA 61.477 61.477 60.773 0.704 RESID 158 (V): CB 31.391 31.391 34.015 -2.624 RESID 158 (V): H 8.896 8.896 8.758 0.138 RESID 159 (L): N 131.624 131.624 128.265 3.359 RESID 159 (L): C 173.643 173.643 176.062 -2.419 RESID 159 (L): CA 53.179 53.179 54.335 -1.156 RESID 159 (L): CB 39.144 39.144 40.354 -1.210 RESID 159 (L): H 8.280 8.280 8.055 0.225 RESID 160 (A): N 123.063 123.063 127.559 -4.496 RESID 160 (A): C 179.069 179.069 176.827 2.242 RESID 160 (A): CA 52.516 52.516 51.656 0.860 RESID 160 (A): CB 16.726 16.726 18.902 -2.176 RESID 160 (A): H 7.798 7.798 8.783 -0.985 RESID 161 (L): N 129.664 129.664 126.702 2.962 RESID 161 (L): C 175.504 175.504 176.026 -0.522 RESID 161 (L): CA 52.168 52.168 54.192 -2.024 RESID 161 (L): CB 38.848 38.848 40.614 -1.766 RESID 161 (L): H 7.838 7.838 8.347 -0.509 RESID 162 (E): N 120.301 120.301 124.787 -4.486 RESID 162 (E): C 176.904 176.904 175.020 1.884 RESID 162 (E): CA 54.846 54.846 53.180 1.666 RESID 162 (E): CB 29.629 29.629 31.054 -1.425 RESID 162 (E): H 7.987 7.987 7.912 0.075 RESID 163 (P): C 178.600 178.600 177.026 1.574 RESID 163 (P): CA 63.797 63.797 64.047 -0.250 RESID 163 (P): CB 31.636 31.636 31.243 0.393 RESID 164 (G): N 111.390 111.390 112.173 -0.783 RESID 164 (G): C 174.128 174.128 174.127 0.001 RESID 164 (G): CA 45.905 45.905 44.895 1.010 RESID 164 (G): H 8.890 8.890 8.599 0.291 RESID 165 (K): N 118.153 118.153 120.190 -2.037 RESID 165 (K): C 177.003 177.003 175.293 1.710 RESID 165 (K): CA 53.747 53.747 54.980 -1.233 RESID 165 (K): CB 35.003 35.003 34.744 0.259 RESID 165 (K): H 7.748 7.748 7.656 0.092 RESID 166 (N): N 120.270 120.270 117.988 2.282 RESID 166 (N): C 174.540 174.540 173.643 0.897 RESID 166 (N): CA 52.401 52.401 52.296 0.105 RESID 166 (N): CB 36.257 36.257 38.193 -1.936 RESID 166 (N): H 8.753 8.753 8.480 0.273 RESID 167 (P): C 175.435 175.435 176.507 -1.072 RESID 167 (P): CA 63.809 63.809 62.999 0.810 RESID 167 (P): CB 31.247 31.247 32.518 -1.271 RESID 168 (R): N 122.982 122.982 124.081 -1.099 RESID 168 (R): C 172.844 172.844 175.811 -2.967 RESID 168 (R): CA 55.388 55.388 56.083 -0.695 RESID 168 (R): CB 33.399 33.399 29.951 3.448 RESID 168 (R): H 7.881 7.881 8.539 -0.658 RESID 169 (A): N 126.914 126.914 130.045 -3.131 RESID 169 (A): C 177.504 177.504 176.060 1.444 RESID 169 (A): CA 50.426 50.426 51.956 -1.530 RESID 169 (A): CB 19.823 19.823 19.242 0.581 RESID 169 (A): H 8.492 8.492 8.867 -0.375 RESID 170 (V): N 122.053 122.053 125.838 -3.785 RESID 170 (V): C 174.560 174.560 175.338 -0.778 RESID 170 (V): CA 61.814 61.814 60.548 1.266 RESID 170 (V): CB 33.817 33.817 33.459 0.358 RESID 170 (V): H 8.449 8.449 8.632 -0.183 RESID 171 (Q): N 129.880 129.880 128.241 1.639 RESID 171 (Q): C 174.334 174.334 175.070 -0.736 RESID 171 (Q): CA 54.400 54.400 55.539 -1.139 RESID 171 (Q): CB 30.968 30.968 30.844 0.124 RESID 171 (Q): H 9.370 9.370 8.962 0.408 RESID 172 (T): N 117.396 117.396 116.235 1.161 RESID 172 (T): C 171.373 171.373 172.594 -1.221 RESID 172 (T): CA 60.663 60.663 61.144 -0.481 RESID 172 (T): CB 70.489 70.489 71.189 -0.700 RESID 172 (T): H 9.106 9.106 8.552 0.554 RESID 173 (K): N 127.433 127.433 128.674 -1.241 RESID 173 (K): C 174.147 174.147 174.942 -0.795 RESID 173 (K): CA 53.075 53.075 53.130 -0.055 RESID 173 (K): CB 32.211 32.211 32.919 -0.709 RESID 173 (K): H 7.956 7.956 8.312 -0.356 RESID 174 (P): C 179.171 179.171 176.891 2.280 RESID 175 (G): N 107.331 107.331 108.901 -1.570 RESID 175 (G): C 173.176 173.176 172.086 1.090 RESID 175 (G): CA 43.346 43.346 43.032 0.314 RESID 175 (G): H 8.669 8.669 8.205 0.464 RESID 176 (L): N 117.403 117.403 118.139 -0.736 RESID 176 (L): C 176.252 176.252 175.568 0.684 RESID 176 (L): CA 54.271 54.271 54.125 0.146 RESID 176 (L): CB 46.561 46.561 46.779 -0.218 RESID 176 (L): H 8.561 8.561 8.045 0.516 RESID 177 (F): N 119.142 119.142 120.950 -1.808 RESID 177 (F): C 176.576 176.576 176.004 0.572 RESID 177 (F): CA 53.325 53.325 56.488 -3.163 RESID 177 (F): CB 39.220 39.220 39.828 -0.608 RESID 177 (F): H 9.447 9.447 8.478 0.969 RESID 178 (K): N 122.467 122.467 127.759 -5.292 RESID 178 (K): C 177.014 177.014 175.819 1.195 RESID 178 (K): CA 55.933 55.933 56.142 -0.209 RESID 178 (K): CB 31.850 31.850 32.533 -0.683 RESID 178 (K): H 9.252 9.252 8.757 0.495 RESID 179 (T): N 115.155 115.155 122.064 -6.909 RESID 179 (T): C 176.117 176.117 175.337 0.780 RESID 179 (T): CA 59.964 59.964 61.416 -1.452 RESID 179 (T): CB 72.252 72.252 70.857 1.395 RESID 179 (T): H 8.049 8.049 8.452 -0.403 RESID 180 (N): C 176.004 176.004 174.308 1.696 RESID 180 (N): CA 55.133 55.133 53.553 1.580 RESID 180 (N): CB 37.213 37.213 37.553 -0.340 RESID 181 (A): N 122.050 122.050 122.343 -0.293 RESID 181 (A): C 177.328 177.328 176.632 0.696 RESID 181 (A): CA 51.689 51.689 52.489 -0.800 RESID 181 (A): CB 19.432 19.432 20.311 -0.879 RESID 181 (A): H 8.341 8.341 8.331 0.010 RESID 182 (G): N 107.872 107.872 107.019 0.853 RESID 182 (G): C 174.632 174.632 171.684 2.948 RESID 182 (G): CA 44.560 44.560 45.592 -1.032 RESID 182 (G): H 7.488 7.488 7.589 -0.101 RESID 183 (T): N 116.595 116.595 116.083 0.512 RESID 183 (T): C 175.185 175.185 174.214 0.971 RESID 183 (T): CA 61.589 61.589 61.195 0.394 RESID 183 (T): CB 70.938 70.938 70.885 0.053 RESID 183 (T): H 8.703 8.703 8.222 0.481 RESID 184 (I): N 123.398 123.398 124.758 -1.360 RESID 184 (I): C 175.703 175.703 175.953 -0.250 RESID 184 (I): CA 60.054 60.054 59.852 0.202 RESID 184 (I): CB 42.659 42.659 40.947 1.712 RESID 184 (I): H 9.096 9.096 8.745 0.351 RESID 185 (G): N 111.487 111.487 109.319 2.168 RESID 185 (G): C 172.577 172.577 172.778 -0.201 RESID 185 (G): CA 46.608 46.608 44.274 2.334 RESID 185 (G): H 9.110 9.110 8.524 0.586 RESID 186 (A): N 123.555 123.555 126.286 -2.731 RESID 186 (A): C 176.406 176.406 174.759 1.647 RESID 186 (A): CA 50.261 50.261 51.066 -0.805 RESID 186 (A): CB 19.975 19.975 20.940 -0.965 RESID 186 (A): H 7.027 7.027 8.456 -1.429 RESID 187 (V): N 116.461 116.461 119.408 -2.947 RESID 187 (V): C 175.719 175.719 173.414 2.305 RESID 187 (V): CA 59.099 59.099 60.761 -1.661 RESID 187 (V): CB 33.105 33.105 35.870 -2.764 RESID 187 (V): H 9.219 9.219 8.185 1.034 RESID 188 (S): N 127.219 127.219 123.270 3.949 RESID 188 (S): C 174.177 174.177 172.658 1.519 RESID 188 (S): CA 54.874 54.874 57.182 -2.308 RESID 188 (S): CB 62.360 62.360 63.240 -0.880 RESID 188 (S): H 9.724 9.724 8.758 0.966 RESID 189 (L): N 118.748 118.748 127.503 -8.755 RESID 189 (L): C 175.673 175.673 174.380 1.293 RESID 189 (L): CA 53.331 53.331 54.380 -1.049 RESID 189 (L): CB 46.549 46.549 45.473 1.076 RESID 189 (L): H 6.944 6.944 8.000 -1.056 RESID 190 (D): N 125.657 125.657 125.980 -0.323 RESID 190 (D): C 174.620 174.620 174.973 -0.353 RESID 190 (D): CA 53.305 53.305 53.461 -0.156 RESID 190 (D): CB 41.768 41.768 40.201 1.567 RESID 190 (D): H 8.769 8.769 8.376 0.393 RESID 191 (F): N 122.948 122.948 123.075 -0.127 RESID 191 (F): C 175.199 175.199 173.857 1.342 RESID 191 (F): CA 55.789 55.789 58.186 -2.397 RESID 191 (F): CB 42.202 42.202 41.594 0.608 RESID 191 (F): H 7.378 7.378 7.962 -0.584 RESID 192 (S): N 114.285 114.285 120.095 -5.810 RESID 192 (S): CA 58.019 58.019 55.815 2.204 RESID 192 (S): CB 63.378 63.378 62.803 0.575 RESID 192 (S): H 9.366 9.366 7.522 1.844 RESID 194 (G): C 176.915 176.915 174.201 2.714 RESID 194 (G): CA 45.261 45.261 44.200 1.061 RESID 195 (T): N 119.714 119.714 114.565 5.149 RESID 195 (T): C 175.659 175.659 174.982 0.677 RESID 195 (T): CA 64.790 64.790 62.694 2.096 RESID 195 (T): CB 69.236 69.236 69.832 -0.596 RESID 195 (T): H 12.200 12.200 8.075 4.125 RESID 196 (S): N 130.630 130.630 118.847 11.783 RESID 196 (S): C 172.867 172.867 175.342 -2.475 RESID 196 (S): CA 59.657 59.657 59.856 -0.199 RESID 196 (S): CB 68.024 68.024 61.171 6.853 RESID 196 (S): H 13.087 13.087 9.142 3.946 RESID 197 (G): N 112.205 112.205 111.781 0.424 RESID 197 (G): C 173.096 173.096 173.802 -0.706 RESID 197 (G): CA 44.597 44.597 44.996 -0.399 RESID 197 (G): H 10.195 10.195 8.886 1.309 RESID 198 (S): N 115.961 115.961 118.392 -2.431 RESID 198 (S): CA 59.973 59.973 57.085 2.888 RESID 198 (S): CB 61.772 61.772 64.262 -2.490 RESID 198 (S): H 8.504 8.504 8.217 0.287 RESID 199 (P): C 174.036 174.036 175.899 -1.863 RESID 199 (P): CA 63.142 63.142 62.776 0.366 RESID 199 (P): CB 32.279 32.279 32.134 0.145 RESID 200 (I): N 119.711 119.711 124.668 -4.957 RESID 200 (I): C 176.606 176.606 175.619 0.987 RESID 200 (I): CA 60.377 60.377 60.662 -0.285 RESID 200 (I): CB 37.704 37.704 38.868 -1.164 RESID 200 (I): H 8.400 8.400 8.377 0.023 RESID 201 (I): N 125.963 125.963 127.108 -1.145 RESID 201 (I): C 176.163 176.163 173.933 2.230 RESID 201 (I): CA 60.409 60.409 59.674 0.735 RESID 201 (I): CB 42.245 42.245 40.957 1.288 RESID 201 (I): H 9.846 9.846 8.523 1.323 RESID 202 (D): N 122.065 122.065 121.221 0.844 RESID 202 (D): C 178.997 178.997 177.320 1.677 RESID 202 (D): CA 52.213 52.213 52.056 0.157 RESID 202 (D): CB 42.720 42.720 43.602 -0.881 RESID 202 (D): H 8.865 8.865 8.312 0.553 RESID 203 (K): N 115.843 115.843 121.127 -5.284 RESID 203 (K): C 178.991 178.991 177.679 1.312 RESID 203 (K): CA 57.952 57.952 58.771 -0.819 RESID 203 (K): CB 31.282 31.282 32.119 -0.837 RESID 203 (K): H 7.980 7.980 8.507 -0.527 RESID 204 (K): N 118.160 118.160 119.479 -1.319 RESID 204 (K): C 177.772 177.772 177.385 0.387 RESID 204 (K): CA 55.695 55.695 56.472 -0.777 RESID 204 (K): CB 31.283 31.283 32.763 -1.480 RESID 204 (K): H 7.784 7.784 7.884 -0.100 RESID 205 (G): N 109.443 109.443 105.203 4.240 RESID 205 (G): C 174.581 174.581 173.376 1.205 RESID 205 (G): CA 45.755 45.755 45.051 0.704 RESID 205 (G): H 8.726 8.726 7.725 1.001 RESID 206 (K): N 119.625 119.625 121.335 -1.710 RESID 206 (K): C 176.298 176.298 176.085 0.213 RESID 206 (K): CA 54.207 54.207 55.554 -1.347 RESID 206 (K): CB 31.130 31.130 33.436 -2.306 RESID 206 (K): H 8.510 8.510 7.848 0.662 RESID 207 (V): N 123.120 123.120 124.643 -1.523 RESID 207 (V): C 177.560 177.560 175.707 1.853 RESID 207 (V): CA 62.691 62.691 62.967 -0.276 RESID 207 (V): CB 30.300 30.300 33.002 -2.703 RESID 207 (V): H 9.106 9.106 8.564 0.542 RESID 208 (V): N 120.501 120.501 118.473 2.028 RESID 208 (V): C 175.408 175.408 175.261 0.147 RESID 208 (V): CA 60.500 60.500 61.432 -0.932 RESID 208 (V): CB 30.010 30.010 34.282 -4.272 RESID 208 (V): H 9.038 9.038 9.076 -0.038 RESID 209 (G): N 104.406 104.406 107.788 -3.382 RESID 209 (G): C 170.504 170.504 171.745 -1.241 RESID 209 (G): CA 45.074 45.074 46.146 -1.072 RESID 209 (G): H 7.552 7.552 7.864 -0.312 RESID 210 (L): N 116.749 116.749 120.232 -3.483 RESID 210 (L): C 176.866 176.866 174.377 2.489 RESID 210 (L): CA 53.477 53.477 53.576 -0.099 RESID 210 (L): CB 44.237 44.237 46.782 -2.546 RESID 210 (L): H 9.315 9.315 8.378 0.937 RESID 211 (Y): N 121.034 121.034 123.735 -2.701 RESID 211 (Y): C 175.398 175.398 174.299 1.099 RESID 211 (Y): CA 58.441 58.441 55.933 2.508 RESID 211 (Y): CB 41.028 41.028 40.812 0.216 RESID 211 (Y): H 8.805 8.805 9.074 -0.269 RESID 212 (G): N 112.831 112.831 116.567 -3.736 RESID 212 (G): C 172.822 172.822 172.047 0.775 RESID 212 (G): CA 46.525 46.525 45.569 0.956 RESID 212 (G): H 8.115 8.115 7.944 0.171 RESID 213 (N): N 122.619 122.619 120.184 2.435 RESID 213 (N): C 174.870 174.870 174.263 0.607 RESID 213 (N): CA 52.940 52.940 52.602 0.338 RESID 213 (N): CB 40.948 40.948 40.049 0.899 RESID 213 (N): H 9.511 9.511 8.277 1.234 RESID 214 (G): N 112.816 112.816 109.271 3.545 RESID 214 (G): C 172.019 172.019 171.981 0.038 RESID 214 (G): CA 46.870 46.870 45.321 1.549 RESID 214 (G): H 7.869 7.869 8.037 -0.168 RESID 215 (V): N 111.633 111.633 117.838 -6.205 RESID 215 (V): C 172.625 172.625 173.773 -1.148 RESID 215 (V): CA 58.982 58.982 60.893 -1.911 RESID 215 (V): CB 35.635 35.635 36.011 -0.376 RESID 215 (V): H 8.410 8.410 8.615 -0.205 RESID 216 (V): N 118.114 118.114 121.254 -3.140 RESID 216 (V): C 178.148 178.148 174.328 3.820 RESID 216 (V): CA 60.523 60.523 63.444 -2.921 RESID 216 (V): CB 32.628 32.628 31.934 0.694 RESID 216 (V): H 7.798 7.798 8.545 -0.747 RESID 217 (T): N 117.850 117.850 121.666 -3.816 RESID 217 (T): C 177.924 177.924 173.612 4.312 RESID 217 (T): CA 61.389 61.389 60.674 0.715 RESID 217 (T): CB 70.852 70.852 71.913 -1.061 RESID 217 (T): H 8.992 8.992 8.182 0.810 RESID 219 (S): N 111.213 111.213 114.892 -3.679 RESID 219 (S): C 175.554 175.554 174.246 1.308 RESID 219 (S): CA 58.476 58.476 58.285 0.191 RESID 219 (S): CB 63.385 63.385 64.428 -1.043 RESID 219 (S): H 7.938 7.938 8.173 -0.235 RESID 220 (G): N 110.719 110.719 108.312 2.407 RESID 220 (G): C 174.196 174.196 173.162 1.034 RESID 220 (G): CA 44.906 44.906 44.986 -0.080 RESID 220 (G): H 8.123 8.123 7.820 0.303 RESID 221 (A): N 123.931 123.931 122.646 1.285 RESID 221 (A): C 176.548 176.548 176.132 0.416 RESID 221 (A): CA 51.770 51.770 50.840 0.930 RESID 221 (A): CB 18.488 18.488 20.648 -2.160 RESID 221 (A): H 7.268 7.268 7.891 -0.623 RESID 222 (Y): N 122.796 122.796 124.641 -1.845 RESID 222 (Y): C 175.036 175.036 175.668 -0.632 RESID 222 (Y): CA 58.043 58.043 58.309 -0.266 RESID 222 (Y): CB 39.754 39.754 37.643 2.111 RESID 222 (Y): H 8.162 8.162 8.370 -0.208 RESID 223 (V): N 125.985 125.985 126.321 -0.336 RESID 223 (V): C 175.171 175.171 175.153 0.018 RESID 223 (V): CA 60.198 60.198 62.164 -1.966 RESID 223 (V): CB 33.258 33.258 32.416 0.842 RESID 223 (V): H 7.957 7.957 8.723 -0.766 RESID 224 (S): N 117.035 117.035 122.724 -5.689 RESID 224 (S): C 176.078 176.078 172.607 3.471 RESID 224 (S): CA 55.947 55.947 55.603 0.344 RESID 224 (S): CB 66.563 66.563 65.658 0.905 RESID 224 (S): H 8.507 8.507 8.183 0.324 RESID 225 (A): N 129.675 129.675 125.325 4.350 RESID 225 (A): C 180.182 180.182 175.977 4.205 RESID 225 (A): CA 53.348 53.348 50.946 2.402 RESID 225 (A): CB 18.736 18.736 20.445 -1.709 RESID 225 (A): H 9.539 9.539 8.424 1.115 RESID 226 (I): N 122.435 122.435 116.600 5.835 RESID 226 (I): C 174.938 174.938 174.711 0.227 RESID 226 (I): CA 62.123 62.123 59.162 2.961 RESID 226 (I): CB 35.317 35.317 37.413 -2.096 RESID 226 (I): H 7.868 7.868 8.208 -0.340 RESID 227 (A): N 130.323 130.323 130.393 -0.070 RESID 227 (A): C 175.445 175.445 176.487 -1.042 RESID 227 (A): CA 53.407 53.407 51.290 2.117 RESID 227 (A): CB 20.555 20.555 19.416 1.139 RESID 227 (A): H 7.464 7.464 8.529 -1.065 RESID 228 (Q): N 124.539 124.539 123.654 0.885 RESID 228 (Q): C 174.675 174.675 176.208 -1.533 RESID 228 (Q): CA 53.260 53.260 54.114 -0.854 RESID 228 (Q): CB 33.316 33.316 30.311 3.005 RESID 228 (Q): H 8.308 8.308 8.693 -0.385 RESID 229 (T): N 118.345 118.345 119.214 -0.869 RESID 229 (T): C 172.612 172.612 174.532 -1.920 RESID 229 (T): CA 59.803 59.803 63.865 -4.062 RESID 229 (T): CB 70.192 70.192 68.657 1.535 RESID 229 (T): H 8.040 8.040 8.373 -0.333 RESID 230 (E): N 121.363 121.363 127.640 -6.277 RESID 230 (E): C 176.736 176.736 176.904 -0.168 RESID 230 (E): CA 57.048 57.048 57.365 -0.317 RESID 230 (E): CB 29.811 29.811 30.295 -0.484 RESID 230 (E): H 7.787 7.787 8.425 -0.638 RESID 231 (K): N 122.827 122.827 119.429 3.398 RESID 231 (K): C 177.532 177.532 174.624 2.908 RESID 231 (K): CA 56.806 56.806 56.443 0.363 RESID 231 (K): CB 32.285 32.285 31.579 0.706 RESID 231 (K): H 8.340 8.340 7.882 0.458 RESID 232 (S): N 120.023 120.023 119.946 0.077 RESID 232 (S): C 175.224 175.224 175.918 -0.694 RESID 232 (S): CA 58.221 58.221 57.649 0.572 RESID 232 (S): CB 63.872 63.872 63.652 0.220 RESID 232 (S): H 8.784 8.784 8.039 0.745 RESID 233 (I): N 123.262 123.262 122.818 0.444 RESID 233 (I): C 176.907 176.907 176.039 0.868 RESID 233 (I): CA 61.030 61.030 63.688 -2.658 RESID 233 (I): CB 38.409 38.409 37.322 1.087 RESID 233 (I): H 8.299 8.299 8.869 -0.570 RESID 234 (E): N 124.479 124.479 121.234 3.245 RESID 234 (E): C 176.583 176.583 177.302 -0.719 RESID 234 (E): CA 56.342 56.342 59.032 -2.690 RESID 234 (E): CB 30.060 30.060 29.512 0.548 RESID 234 (E): H 8.386 8.386 7.954 0.432 RESID 235 (D): N 121.753 121.753 116.699 5.054 RESID 235 (D): C 176.217 176.217 176.538 -0.321 RESID 235 (D): CA 54.345 54.345 54.667 -0.322 RESID 235 (D): CB 41.157 41.157 40.346 0.811 RESID 235 (D): H 8.365 8.365 8.666 -0.301 RESID 236 (N): N 119.728 119.728 117.883 1.845 RESID 236 (N): C 173.890 173.890 172.821 1.069 RESID 236 (N): CA 51.358 51.358 50.176 1.182 RESID 236 (N): CB 38.745 38.745 38.937 -0.192 RESID 236 (N): H 8.412 8.412 7.905 0.507 RESID 237 (P): C 177.574 177.574 176.374 1.200 RESID 237 (P): CA 63.402 63.402 63.010 0.392 RESID 237 (P): CB 31.773 31.773 31.418 0.355 RESID 238 (E): N 120.296 120.296 125.118 -4.822 RESID 238 (E): C 177.073 177.073 176.823 0.250 RESID 238 (E): CA 56.671 56.671 57.709 -1.038 RESID 238 (E): CB 29.638 29.638 30.251 -0.613 RESID 238 (E): H 8.400 8.400 8.633 -0.233 RESID 239 (I): N 121.545 121.545 116.038 5.507 RESID 239 (I): C 175.973 175.973 175.703 0.270 RESID 239 (I): CA 61.147 61.147 61.861 -0.714 RESID 239 (I): CB 38.523 38.523 38.466 0.057 RESID 239 (I): H 8.029 8.029 8.134 -0.105 N HA C CA CB H RESID 3 (A): -0.804 ----- 1.859 0.735 -1.544 0.341 RESID 4 (A): 0.883 ----- 1.582 -0.128 1.224 -0.196 RESID 5 (D): 1.804 ----- 1.311 0.583 -0.209 0.476 RESID 6 (L): -0.890 ----- -0.851 0.140 2.089 0.440 RESID 7 (E): -2.362 ----- 0.975 -0.536 1.945 0.161 RESID 8 (L): -7.350 ----- 1.486 -0.364 2.585 0.057 RESID 9 (E): -2.378 ----- 0.264 0.983 1.879 -0.146 RESID 10 (R): 9.522 ----- 0.274 2.073 -1.998 0.588 RESID 11 (A): -1.876 ----- 0.731 -0.026 2.795 0.639 RESID 12 (A): -3.632 ----- 1.454 0.197 1.512 -0.195 RESID 13 (D): 0.159 ----- 0.667 0.585 -2.385 0.150 RESID 14 (V): 0.101 ----- -0.697 -0.451 -1.544 0.451 RESID 15 (K): -4.430 ----- -1.504 -1.665 -0.849 -1.042 RESID 16 (W): -7.663 ----- 0.872 0.796 0.341 -0.121 RESID 17 (E): 4.938 ----- 1.995 -1.927 0.347 1.045 RESID 18 (D): 5.484 ----- 1.495 1.599 -0.102 0.517 RESID 19 (Q): 0.452 ----- 0.884 0.131 -2.690 0.879 RESID 20 (A): -0.455 ----- 0.694 -1.155 2.061 -0.737 RESID 21 (E): -3.153 ----- 0.244 2.006 -2.114 -0.583 RESID 22 (I): 6.536 ----- 2.845 1.034 -1.697 -0.201 RESID 23 (S): 0.110 ----- 4.073 -1.330 0.407 0.464 RESID 24 (G): -0.774 ----- 0.260 -0.655 ----- 0.103 RESID 25 (S): -4.126 ----- -0.688 0.289 -0.108 -0.765 RESID 26 (S): -7.520 ----- -1.001 -2.967 0.812 0.839 RESID 27 (P): ----- ----- -0.817 0.398 0.083 ----- RESID 28 (I): -1.152 ----- 0.539 0.646 0.923 -0.028 RESID 29 (L): -1.184 ----- -0.161 -0.292 0.566 0.606 RESID 30 (S): -1.505 ----- ----- -0.857 -0.201 0.176 RESID 31 (I): -4.518 ----- 2.349 -1.277 0.525 -0.227 RESID 32 (T): -6.152 ----- -0.166 0.232 1.866 0.292 RESID 33 (I): -4.201 ----- 1.204 0.514 1.371 0.020 RESID 34 (S): -1.257 ----- 1.826 0.368 -0.063 0.515 RESID 35 (E): -5.821 ----- 1.557 1.436 -0.530 -0.650 RESID 36 (D): 0.349 ----- 1.776 -2.615 0.336 -0.722 RESID 37 (G): 3.271 ----- 1.403 1.590 ----- 0.280 RESID 38 (S): -0.166 ----- 1.465 1.351 -0.912 -0.093 RESID 39 (M): 7.170 ----- 2.086 0.373 -2.239 0.670 RESID 40 (S): 0.287 ----- 1.078 -0.255 0.341 -0.310 RESID 41 (I): 1.858 ----- 1.060 1.914 -0.507 0.282 RESID 42 (K): 5.942 ----- 0.547 -0.187 0.250 0.226 RESID 46 (E): ----- ----- ----- ----- ----- -0.259 RESID 47 (E): 2.853 ----- 2.298 0.730 -1.200 0.170 RESID 48 (Q): -0.128 ----- 2.406 0.711 -1.803 -0.121 RESID 49 (T): 3.168 ----- 2.934 0.441 -0.813 -0.339 RESID 50 (L): 2.755 ----- 2.764 -0.184 -0.863 0.011 RESID 51 (G): -1.744 ----- 1.476 1.005 ----- 0.251 RESID 54 (G): ----- ----- 2.652 -0.044 ----- ----- RESID 55 (S): -1.859 ----- 0.513 -1.082 0.809 -0.161 RESID 56 (G): -3.488 ----- 1.457 0.951 ----- 0.046 RESID 59 (G): ----- ----- 0.756 0.581 ----- ----- RESID 60 (E): -1.329 ----- 1.509 1.977 0.909 0.057 RESID 61 (F): -1.943 ----- 1.172 2.214 0.851 0.638 RESID 62 (A): 3.774 ----- 1.566 0.453 1.026 -0.477 RESID 63 (G): 3.174 ----- 1.030 1.140 ----- 0.207 RESID 64 (V): -0.534 ----- 0.675 -0.478 -0.062 -0.216 RESID 65 (L): 6.728 ----- 2.433 0.034 -2.782 0.430 RESID 66 (W): -0.836 ----- 0.077 1.789 -0.922 0.014 RESID 67 (D): 0.066 ----- 0.148 0.655 1.112 -0.363 RESID 68 (V): 0.486 ----- 0.780 1.458 -0.453 0.285 RESID 69 (P): ----- ----- 1.301 -0.307 0.794 ----- RESID 70 (S): -1.912 ----- -0.479 1.391 -0.407 0.474 RESID 73 (P): ----- ----- -0.097 -1.262 -0.040 ----- RESID 74 (V): 3.343 ----- 0.272 -0.700 0.634 0.518 RESID 75 (G): 4.028 ----- 1.121 -0.672 ----- 0.470 RESID 76 (K): -3.771 ----- 1.682 -0.067 -1.220 0.100 RESID 77 (A): 3.252 ----- 0.530 0.854 0.243 0.248 RESID 81 (D): 0.728 ----- 2.811 0.102 1.191 -0.665 RESID 82 (G): 2.795 ----- -0.228 1.443 ----- 0.423 RESID 83 (A): -4.888 ----- 1.425 -0.162 -0.450 1.112 RESID 84 (Y): -1.117 ----- 0.149 -0.236 -0.667 0.477 RESID 85 (R): -4.235 ----- 1.165 0.450 -0.930 0.015 RESID 86 (I): -6.356 ----- 1.185 -0.262 -0.388 0.272 RESID 87 (K): -0.981 ----- 0.428 -0.318 -0.734 0.897 RESID 88 (Q): -4.682 ----- 1.835 -0.617 2.308 0.658 RESID 89 (K): 5.509 ----- 0.729 2.792 -3.326 0.809 RESID 90 (G): 2.425 ----- 0.279 0.849 ----- -0.535 RESID 91 (I): 1.617 ----- -0.872 -4.790 0.063 -0.009 RESID 92 (L): 2.534 ----- 0.403 -0.910 -0.833 0.440 RESID 93 (G): 5.808 ----- 0.946 -0.384 ----- -0.232 RESID 94 (Y): 4.625 ----- 4.175 0.384 2.191 0.783 RESID 95 (S): -3.640 ----- 0.730 1.168 -0.180 1.466 RESID 96 (Q): 1.324 ----- ----- 0.451 -1.464 1.128 RESID 97 (I): 5.669 ----- -0.215 0.134 -1.994 0.244 RESID 98 (G): -0.223 ----- -0.511 0.816 ----- -0.198 RESID 99 (A): 2.782 ----- 0.641 -0.445 1.532 0.769 RESID 100 (G): -2.257 ----- 1.772 0.976 ----- 0.229 RESID 101 (V): -5.751 ----- 1.732 -1.110 2.430 0.172 RESID 102 (Y): 4.187 ----- 2.315 1.367 -1.363 0.817 RESID 103 (K): 0.259 ----- -0.696 1.218 2.248 -0.010 RESID 104 (E): 1.054 ----- 1.089 -2.181 -0.549 0.384 RESID 105 (G): -2.264 ----- 0.624 0.865 ----- 0.192 RESID 106 (T): -0.460 ----- 1.067 0.069 1.388 -0.638 RESID 107 (F): -2.471 ----- 0.617 2.482 -1.436 0.550 RESID 108 (H): -0.327 ----- 0.757 0.806 -2.721 -0.751 RESID 109 (T): 1.797 ----- 0.636 1.221 -2.695 0.376 RESID 110 (M): -3.701 ----- 0.490 -0.348 1.696 0.021 RESID 111 (W): 0.043 ----- 1.315 0.066 -3.480 -0.980 RESID 112 (H): -4.620 ----- -1.035 1.593 -0.401 1.191 RESID 113 (V): 3.435 ----- 0.365 0.801 -1.162 -0.432 RESID 114 (T): -12.418 ----- ----- -0.565 -1.651 -1.077 RESID 115 (R): -4.164 ----- 0.127 0.960 2.402 0.204 RESID 116 (G): -6.799 ----- 0.118 0.309 ----- -0.668 RESID 117 (A): -1.947 ----- 2.576 1.587 -1.943 -0.237 RESID 118 (V): 1.694 ----- -0.801 -4.629 -0.615 0.210 RESID 119 (L): -4.097 ----- 0.973 -0.997 -0.298 -0.670 RESID 120 (M): -3.317 -0.773 ----- ----- -17.947 0.096 RESID 121 (H): -4.578 ----- 0.876 2.490 2.079 -0.059 RESID 122 (K): -0.674 ----- 1.108 -0.044 -1.258 0.656 RESID 123 (G): -2.417 ----- -0.092 -0.064 ----- 0.029 RESID 124 (K): -0.046 ----- -0.141 -0.658 -0.369 -0.010 RESID 125 (R): 3.590 ----- 1.107 0.962 -0.451 0.024 RESID 126 (I): 4.438 ----- 1.318 0.971 -1.981 0.935 RESID 127 (E): -3.704 ----- 1.185 2.646 -0.925 0.266 RESID 129 (S): ----- ----- -0.972 -0.452 1.101 ----- RESID 130 (W): 2.060 ----- -0.273 0.347 -2.595 -0.207 RESID 131 (A): -2.022 ----- 0.202 -0.468 1.164 -0.879 RESID 132 (D): -8.535 ----- 1.256 -0.388 0.297 -1.388 RESID 133 (V): -0.147 ----- 1.298 1.548 -0.887 0.076 RESID 134 (K): 1.901 ----- 1.552 1.201 -0.355 -0.497 RESID 135 (K): -2.722 ----- 0.834 0.588 1.601 -0.008 RESID 136 (D): -1.513 ----- 1.050 -0.822 -1.892 0.064 RESID 137 (L): -3.778 ----- 0.523 0.025 0.625 -0.491 RESID 138 (I): -6.813 ----- -1.412 0.841 0.534 -0.222 RESID 139 (S): -2.478 ----- 2.301 -0.008 0.599 1.135 RESID 140 (Y): -0.796 ----- 1.246 0.898 -0.858 0.627 RESID 141 (G): -3.730 ----- 0.356 1.210 ----- -0.075 RESID 142 (G): -0.422 ----- 0.154 -0.451 ----- 0.231 RESID 143 (G): -0.259 ----- -0.994 1.310 ----- 0.624 RESID 144 (W): -3.804 ----- 4.263 2.701 0.681 -0.488 RESID 145 (K): 1.056 ----- 4.201 -0.928 0.690 4.268 RESID 146 (L): -6.361 ----- 2.475 0.355 -5.505 -2.076 RESID 147 (E): 4.407 ----- 2.982 -0.060 3.419 1.458 RESID 148 (G): 1.098 ----- 1.019 1.635 ----- 0.134 RESID 149 (E): 0.307 ----- 0.665 -0.174 2.234 0.197 RESID 150 (W): 2.314 ----- -0.343 1.888 -2.870 0.953 RESID 151 (K): 1.577 ----- -1.629 -1.388 0.265 -0.894 RESID 152 (E): -4.706 ----- 1.751 0.527 0.299 -0.901 RESID 153 (G): -0.697 ----- 0.459 0.287 ----- -0.374 RESID 154 (E): -2.264 ----- 2.005 0.207 -0.611 0.212 RESID 155 (E): ----- ----- 0.999 0.721 1.733 ----- RESID 156 (V): -13.849 ----- 1.570 -0.392 -0.536 0.502 RESID 157 (Q): -9.890 ----- 2.363 0.269 -0.449 0.681 RESID 158 (V): -2.602 ----- 0.059 0.704 -2.624 0.138 RESID 159 (L): 3.359 ----- -2.419 -1.156 -1.210 0.225 RESID 160 (A): -4.496 ----- 2.242 0.860 -2.176 -0.985 RESID 161 (L): 2.962 ----- -0.522 -2.024 -1.766 -0.509 RESID 162 (E): -4.486 ----- 1.884 1.666 -1.425 0.075 RESID 163 (P): ----- ----- 1.574 -0.250 0.393 ----- RESID 164 (G): -0.783 ----- 0.001 1.010 ----- 0.291 RESID 165 (K): -2.037 ----- 1.710 -1.233 0.259 0.092 RESID 166 (N): 2.282 ----- 0.897 0.105 -1.936 0.273 RESID 167 (P): ----- ----- -1.072 0.810 -1.271 ----- RESID 168 (R): -1.099 ----- -2.967 -0.695 3.448 -0.658 RESID 169 (A): -3.131 ----- 1.444 -1.530 0.581 -0.375 RESID 170 (V): -3.785 ----- -0.778 1.266 0.358 -0.183 RESID 171 (Q): 1.639 ----- -0.736 -1.139 0.124 0.408 RESID 172 (T): 1.161 ----- -1.221 -0.481 -0.700 0.554 RESID 173 (K): -1.241 ----- -0.795 -0.055 -0.709 -0.356 RESID 174 (P): ----- ----- 2.280 ----- ----- ----- RESID 175 (G): -1.570 ----- 1.090 0.314 ----- 0.464 RESID 176 (L): -0.736 ----- 0.684 0.146 -0.218 0.516 RESID 177 (F): -1.808 ----- 0.572 -3.163 -0.608 0.969 RESID 178 (K): -5.292 ----- 1.195 -0.209 -0.683 0.495 RESID 179 (T): -6.909 ----- 0.780 -1.452 1.395 -0.403 RESID 180 (N): ----- ----- 1.696 1.580 -0.340 ----- RESID 181 (A): -0.293 ----- 0.696 -0.800 -0.879 0.010 RESID 182 (G): 0.853 ----- 2.948 -1.032 ----- -0.101 RESID 183 (T): 0.512 ----- 0.971 0.394 0.053 0.481 RESID 184 (I): -1.360 ----- -0.250 0.202 1.712 0.351 RESID 185 (G): 2.168 ----- -0.201 2.334 ----- 0.586 RESID 186 (A): -2.731 ----- 1.647 -0.805 -0.965 -1.429 RESID 187 (V): -2.947 ----- 2.305 -1.661 -2.764 1.034 RESID 188 (S): 3.949 ----- 1.519 -2.308 -0.880 0.966 RESID 189 (L): -8.755 ----- 1.293 -1.049 1.076 -1.056 RESID 190 (D): -0.323 ----- -0.353 -0.156 1.567 0.393 RESID 191 (F): -0.127 ----- 1.342 -2.397 0.608 -0.584 RESID 192 (S): -5.810 ----- ----- 2.204 0.575 1.844 RESID 194 (G): ----- ----- 2.714 1.061 ----- ----- RESID 195 (T): 5.149 ----- 0.677 2.096 -0.596 4.125 RESID 196 (S): 11.783 ----- -2.475 -0.199 6.853 3.946 RESID 197 (G): 0.424 ----- -0.706 -0.399 ----- 1.309 RESID 198 (S): -2.431 ----- ----- 2.888 -2.490 0.287 RESID 199 (P): ----- ----- -1.863 0.366 0.145 ----- RESID 200 (I): -4.957 ----- 0.987 -0.285 -1.164 0.023 RESID 201 (I): -1.145 ----- 2.230 0.735 1.288 1.323 RESID 202 (D): 0.844 ----- 1.677 0.157 -0.881 0.553 RESID 203 (K): -5.284 ----- 1.312 -0.819 -0.837 -0.527 RESID 204 (K): -1.319 ----- 0.387 -0.777 -1.480 -0.100 RESID 205 (G): 4.240 ----- 1.205 0.704 ----- 1.001 RESID 206 (K): -1.710 ----- 0.213 -1.347 -2.306 0.662 RESID 207 (V): -1.523 ----- 1.853 -0.276 -2.703 0.542 RESID 208 (V): 2.028 ----- 0.147 -0.932 -4.272 -0.038 RESID 209 (G): -3.382 ----- -1.241 -1.072 ----- -0.312 RESID 210 (L): -3.483 ----- 2.489 -0.099 -2.546 0.937 RESID 211 (Y): -2.701 ----- 1.099 2.508 0.216 -0.269 RESID 212 (G): -3.736 ----- 0.775 0.956 ----- 0.171 RESID 213 (N): 2.435 ----- 0.607 0.338 0.899 1.234 RESID 214 (G): 3.545 ----- 0.038 1.549 ----- -0.168 RESID 215 (V): -6.205 ----- -1.148 -1.911 -0.376 -0.205 RESID 216 (V): -3.140 ----- 3.820 -2.921 0.694 -0.747 RESID 217 (T): -3.816 ----- 4.312 0.715 -1.061 0.810 RESID 219 (S): -3.679 ----- 1.308 0.191 -1.043 -0.235 RESID 220 (G): 2.407 ----- 1.034 -0.080 ----- 0.303 RESID 221 (A): 1.285 ----- 0.416 0.930 -2.160 -0.623 RESID 222 (Y): -1.845 ----- -0.632 -0.266 2.111 -0.208 RESID 223 (V): -0.336 ----- 0.018 -1.966 0.842 -0.766 RESID 224 (S): -5.689 ----- 3.471 0.344 0.905 0.324 RESID 225 (A): 4.350 ----- 4.205 2.402 -1.709 1.115 RESID 226 (I): 5.835 ----- 0.227 2.961 -2.096 -0.340 RESID 227 (A): -0.070 ----- -1.042 2.117 1.139 -1.065 RESID 228 (Q): 0.885 ----- -1.533 -0.854 3.005 -0.385 RESID 229 (T): -0.869 ----- -1.920 -4.062 1.535 -0.333 RESID 230 (E): -6.277 ----- -0.168 -0.317 -0.484 -0.638 RESID 231 (K): 3.398 ----- 2.908 0.363 0.706 0.458 RESID 232 (S): 0.077 ----- -0.694 0.572 0.220 0.745 RESID 233 (I): 0.444 ----- 0.868 -2.658 1.087 -0.570 RESID 234 (E): 3.245 ----- -0.719 -2.690 0.548 0.432 RESID 235 (D): 5.054 ----- -0.321 -0.322 0.811 -0.301 RESID 236 (N): 1.845 ----- 1.069 1.182 -0.192 0.507 RESID 237 (P): ----- ----- 1.200 0.392 0.355 ----- RESID 238 (E): -4.822 ----- 0.250 -1.038 -0.613 -0.233 RESID 239 (I): 5.507 ----- 0.270 -0.714 0.057 -0.105 DATA CS_STAT_INFO N RMS: 3.871 ppm Count: 207 Average Difference: 0.731 +/- 3.810 ppm DATA CS_STAT_INFO HA RMS: 0.773 ppm Count: 1 Average Difference: 0.773 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.533 ppm Count: 216 Average Difference: -0.837 +/- 1.288 ppm DATA CS_STAT_INFO CA RMS: 1.306 ppm Count: 220 Average Difference: -0.123 +/- 1.303 ppm DATA CS_STAT_INFO CB RMS: 2.059 ppm Count: 189 Average Difference: 0.260 +/- 2.048 ppm DATA CS_STAT_INFO HN RMS: 0.779 ppm Count: 208 Average Difference: -0.162 +/- 0.764 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): C 174.818 174.818 174.583 0.235 RESID 2 (S): CA 58.418 58.418 57.732 0.686 RESID 2 (S): CB 64.052 64.052 63.809 0.244 RESID 3 (A): N 125.940 125.940 128.032 -2.092 RESID 3 (A): C 177.844 177.844 176.171 1.673 RESID 3 (A): CA 52.489 52.489 53.170 -0.682 RESID 3 (A): CB 19.149 19.149 17.940 1.209 RESID 3 (A): H 8.433 8.433 8.586 -0.153 RESID 4 (A): N 123.556 123.556 117.872 5.684 RESID 4 (A): C 177.920 177.920 176.688 1.232 RESID 4 (A): CA 52.100 52.100 51.771 0.329 RESID 4 (A): CB 19.383 19.383 20.068 -0.685 RESID 4 (A): H 8.263 8.263 7.801 0.462 RESID 5 (D): N 120.523 120.523 117.681 2.842 RESID 5 (D): C 176.127 176.127 176.307 -0.180 RESID 5 (D): CA 54.679 54.679 53.699 0.980 RESID 5 (D): CB 41.618 41.618 41.235 0.383 RESID 5 (D): H 8.261 8.261 8.182 0.079 RESID 6 (L): N 121.097 121.097 120.972 0.125 RESID 6 (L): C 176.291 176.291 176.739 -0.448 RESID 6 (L): CA 54.140 54.140 55.372 -1.232 RESID 6 (L): CB 43.298 43.298 42.755 0.543 RESID 6 (L): H 8.283 8.283 7.279 1.004 RESID 7 (E): N 121.518 121.518 118.520 2.998 RESID 7 (E): C 176.537 176.537 174.748 1.789 RESID 7 (E): CA 54.411 54.411 55.115 -0.704 RESID 7 (E): CB 33.355 33.355 34.381 -1.026 RESID 7 (E): H 9.137 9.137 8.704 0.433 RESID 8 (L): N 117.214 117.214 125.354 -8.140 RESID 8 (L): C 178.166 178.166 176.063 2.103 RESID 8 (L): CA 53.556 53.556 54.437 -0.881 RESID 8 (L): CB 44.193 44.193 42.151 2.042 RESID 8 (L): H 8.295 8.295 8.277 0.018 RESID 9 (E): N 120.924 120.924 124.513 -3.589 RESID 9 (E): C 175.277 175.277 175.274 0.003 RESID 9 (E): CA 55.153 55.153 53.874 1.279 RESID 9 (E): CB 34.328 34.328 32.963 1.365 RESID 9 (E): H 8.667 8.667 8.394 0.273 RESID 10 (R): N 132.313 132.313 128.338 3.975 RESID 10 (R): C 175.970 175.970 175.088 0.882 RESID 10 (R): CA 59.205 59.205 56.989 2.216 RESID 10 (R): CB 28.592 28.592 29.766 -1.174 RESID 10 (R): H 9.451 9.451 8.601 0.850 RESID 11 (A): N 126.988 126.988 128.449 -1.461 RESID 11 (A): C 177.051 177.051 175.814 1.237 RESID 11 (A): CA 52.299 52.299 52.516 -0.217 RESID 11 (A): CB 23.608 23.608 21.275 2.333 RESID 11 (A): H 9.053 9.053 7.982 1.071 RESID 12 (A): N 116.145 116.145 120.055 -3.910 RESID 12 (A): C 175.963 175.963 174.673 1.290 RESID 12 (A): CA 51.944 51.944 51.820 0.124 RESID 12 (A): CB 22.415 22.415 20.603 1.812 RESID 12 (A): H 7.662 7.662 7.621 0.041 RESID 13 (D): N 119.698 119.698 120.427 -0.729 RESID 13 (D): C 176.304 176.304 175.587 0.717 RESID 13 (D): CA 54.141 54.141 53.407 0.734 RESID 13 (D): CB 41.541 41.541 42.145 -0.604 RESID 13 (D): H 8.554 8.554 8.427 0.127 RESID 14 (V): N 121.604 121.604 121.740 -0.136 RESID 14 (V): C 174.782 174.782 175.584 -0.802 RESID 14 (V): CA 63.357 63.357 63.517 -0.160 RESID 14 (V): CB 29.899 29.899 31.194 -1.295 RESID 14 (V): H 8.957 8.957 8.518 0.440 RESID 15 (K): N 124.201 124.201 127.829 -3.628 RESID 15 (K): C 173.508 173.508 174.888 -1.380 RESID 15 (K): CA 54.779 54.779 56.268 -1.489 RESID 15 (K): CB 34.011 34.011 34.673 -0.662 RESID 15 (K): H 6.963 6.963 7.971 -1.008 RESID 16 (W): N 123.000 123.000 130.252 -7.252 RESID 16 (W): C 176.334 176.334 175.630 0.704 RESID 16 (W): CA 57.322 57.322 57.712 -0.390 RESID 16 (W): CB 29.141 29.141 29.017 0.124 RESID 16 (W): H 8.820 8.820 8.912 -0.092 RESID 17 (E): N 132.074 132.074 125.771 6.303 RESID 17 (E): C 176.750 176.750 174.495 2.255 RESID 17 (E): CA 54.573 54.573 55.407 -0.834 RESID 17 (E): CB 30.077 30.077 29.207 0.870 RESID 17 (E): H 9.214 9.214 7.685 1.529 RESID 18 (D): N 126.592 126.592 120.184 6.408 RESID 18 (D): C 177.312 177.312 176.883 0.429 RESID 18 (D): CA 56.970 56.970 54.605 2.365 RESID 18 (D): CB 41.184 41.184 41.251 -0.067 RESID 18 (D): H 8.734 8.734 7.880 0.854 RESID 19 (Q): N 117.887 117.887 117.397 0.490 RESID 19 (Q): C 175.210 175.210 174.046 1.164 RESID 19 (Q): CA 55.079 55.079 54.953 0.126 RESID 19 (Q): CB 27.577 27.577 30.112 -2.535 RESID 19 (Q): H 8.751 8.751 7.681 1.070 RESID 20 (A): N 123.133 123.133 123.318 -0.185 RESID 20 (A): C 177.872 177.872 177.426 0.446 RESID 20 (A): CA 51.939 51.939 52.980 -1.041 RESID 20 (A): CB 20.176 20.176 18.384 1.792 RESID 20 (A): H 7.358 7.358 7.753 -0.395 RESID 21 (E): N 121.158 121.158 125.466 -4.308 RESID 21 (E): C 174.814 174.814 175.672 -0.858 RESID 21 (E): CA 56.439 56.439 54.307 2.132 RESID 21 (E): CB 30.540 30.540 32.090 -1.550 RESID 21 (E): H 8.068 8.068 7.997 0.071 RESID 22 (I): N 123.532 123.532 123.256 0.276 RESID 22 (I): C 177.749 177.749 175.637 2.112 RESID 22 (I): CA 59.762 59.762 60.104 -0.342 RESID 22 (I): CB 38.823 38.823 38.016 0.807 RESID 22 (I): H 8.253 8.253 8.595 -0.342 RESID 23 (S): N 120.415 120.415 120.929 -0.514 RESID 23 (S): C 178.931 178.931 172.744 6.187 RESID 23 (S): CA 57.297 57.297 57.224 0.073 RESID 23 (S): CB 65.028 65.028 66.266 -1.238 RESID 23 (S): H 8.826 8.826 8.991 -0.165 RESID 24 (G): N 109.637 109.637 109.397 0.240 RESID 24 (G): C 173.968 173.968 173.218 0.750 RESID 24 (G): CA 44.986 44.986 45.747 -0.761 RESID 24 (G): H 8.344 8.344 8.268 0.076 RESID 25 (S): N 114.322 114.322 120.881 -6.559 RESID 25 (S): C 173.083 173.083 175.055 -1.972 RESID 25 (S): CA 57.817 57.817 57.827 -0.010 RESID 25 (S): CB 64.378 64.378 64.423 -0.045 RESID 25 (S): H 7.512 7.512 8.451 -0.939 RESID 26 (S): N 112.681 112.681 118.338 -5.657 RESID 26 (S): C 172.520 172.520 172.963 -0.443 RESID 26 (S): CA 54.532 54.532 56.620 -2.088 RESID 26 (S): CB 63.513 63.513 63.786 -0.273 RESID 26 (S): H 8.390 8.390 7.893 0.497 RESID 27 (P): C 175.326 175.326 175.606 -0.280 RESID 27 (P): CA 62.891 62.891 64.770 -1.879 RESID 27 (P): CB 32.122 32.122 32.139 -0.017 RESID 28 (I): N 117.805 117.805 115.870 1.935 RESID 28 (I): C 176.830 176.830 175.220 1.610 RESID 28 (I): CA 60.928 60.928 59.072 1.856 RESID 28 (I): CB 38.464 38.464 37.562 0.902 RESID 28 (I): H 8.068 8.068 7.618 0.450 RESID 29 (L): N 126.813 126.813 129.557 -2.744 RESID 29 (L): C 176.201 176.201 175.860 0.341 RESID 29 (L): CA 53.655 53.655 54.001 -0.346 RESID 29 (L): CB 46.154 46.154 45.836 0.318 RESID 29 (L): H 8.740 8.740 8.655 0.085 RESID 30 (S): N 118.818 118.818 120.727 -1.909 RESID 30 (S): CA 58.364 58.364 57.923 0.441 RESID 30 (S): CB 63.522 63.522 64.701 -1.179 RESID 30 (S): H 8.920 8.920 8.603 0.317 RESID 31 (I): N 119.416 119.416 119.713 -0.297 RESID 31 (I): C 176.112 176.112 174.836 1.276 RESID 31 (I): CA 58.478 58.478 60.146 -1.668 RESID 31 (I): CB 42.961 42.961 41.628 1.333 RESID 31 (I): H 8.291 8.291 8.051 0.240 RESID 32 (T): N 115.858 115.858 121.760 -5.902 RESID 32 (T): C 173.764 173.764 173.750 0.014 RESID 32 (T): CA 60.786 60.786 61.746 -0.960 RESID 32 (T): CB 70.836 70.836 68.517 2.319 RESID 32 (T): H 8.908 8.908 8.279 0.629 RESID 33 (I): N 124.516 124.516 129.261 -4.745 RESID 33 (I): C 177.171 177.171 176.040 1.131 RESID 33 (I): CA 61.153 61.153 59.758 1.395 RESID 33 (I): CB 39.260 39.260 36.334 2.926 RESID 33 (I): H 8.623 8.623 8.506 0.117 RESID 34 (S): N 123.627 123.627 124.260 -0.633 RESID 34 (S): C 176.264 176.264 175.179 1.085 RESID 34 (S): CA 58.294 58.294 57.409 0.885 RESID 34 (S): CB 64.470 64.470 63.422 1.048 RESID 34 (S): H 8.832 8.832 8.298 0.534 RESID 35 (E): N 119.589 119.589 125.681 -6.092 RESID 35 (E): C 176.550 176.550 176.824 -0.274 RESID 35 (E): CA 59.132 59.132 58.167 0.965 RESID 35 (E): CB 28.634 28.634 29.206 -0.572 RESID 35 (E): H 8.838 8.838 9.082 -0.244 RESID 36 (D): N 114.406 114.406 118.310 -3.904 RESID 36 (D): C 177.064 177.064 176.562 0.502 RESID 36 (D): CA 52.677 52.677 54.574 -1.897 RESID 36 (D): CB 39.890 39.890 40.607 -0.717 RESID 36 (D): H 7.709 7.709 8.218 -0.509 RESID 37 (G): N 107.447 107.447 106.715 0.732 RESID 37 (G): C 175.396 175.396 173.940 1.456 RESID 37 (G): CA 46.784 46.784 44.789 1.995 RESID 37 (G): H 8.064 8.064 7.968 0.096 RESID 38 (S): N 116.895 116.895 114.669 2.226 RESID 38 (S): C 174.769 174.769 173.187 1.582 RESID 38 (S): CA 58.731 58.731 55.875 2.856 RESID 38 (S): CB 63.539 63.539 65.397 -1.858 RESID 38 (S): H 8.033 8.033 8.002 0.031 RESID 39 (M): N 125.939 125.939 121.653 4.286 RESID 39 (M): C 176.098 176.098 174.427 1.671 RESID 39 (M): CA 55.144 55.144 54.732 0.412 RESID 39 (M): CB 34.528 34.528 36.330 -1.802 RESID 39 (M): H 9.170 9.170 8.522 0.648 RESID 40 (S): N 114.565 114.565 114.554 0.011 RESID 40 (S): C 173.430 173.430 172.141 1.289 RESID 40 (S): CA 57.071 57.071 56.492 0.579 RESID 40 (S): CB 65.778 65.778 65.294 0.484 RESID 40 (S): H 8.443 8.443 8.928 -0.485 RESID 41 (I): N 124.144 124.144 120.820 3.324 RESID 41 (I): C 177.097 177.097 176.904 0.193 RESID 41 (I): CA 62.405 62.405 59.244 3.161 RESID 41 (I): CB 37.829 37.829 38.440 -0.611 RESID 41 (I): H 8.910 8.910 8.537 0.373 RESID 42 (K): N 129.562 129.562 125.951 3.611 RESID 42 (K): C 176.844 176.844 175.646 1.198 RESID 42 (K): CA 57.101 57.101 57.215 -0.114 RESID 42 (K): CB 32.713 32.713 31.249 1.464 RESID 42 (K): H 8.661 8.661 8.687 -0.026 RESID 46 (E): H 8.296 8.296 8.479 -0.183 RESID 47 (E): N 122.151 122.151 125.426 -3.275 RESID 47 (E): C 177.260 177.260 175.229 2.031 RESID 47 (E): CA 56.772 56.772 55.837 0.935 RESID 47 (E): CB 29.912 29.912 28.544 1.368 RESID 47 (E): H 8.471 8.471 8.749 -0.278 RESID 48 (Q): N 121.644 121.644 122.715 -1.071 RESID 48 (Q): C 176.917 176.917 175.571 1.346 RESID 48 (Q): CA 55.839 55.839 55.576 0.263 RESID 48 (Q): CB 29.274 29.274 30.197 -0.923 RESID 48 (Q): H 8.486 8.486 8.017 0.469 RESID 49 (T): N 115.991 115.991 118.793 -2.802 RESID 49 (T): C 175.373 175.373 172.385 2.988 RESID 49 (T): CA 61.987 61.987 59.944 2.043 RESID 49 (T): CB 69.915 69.915 70.798 -0.883 RESID 49 (T): H 8.271 8.271 8.325 -0.054 RESID 50 (L): N 124.864 124.864 122.131 2.733 RESID 50 (L): C 178.744 178.744 175.123 3.621 RESID 50 (L): CA 55.600 55.600 54.687 0.913 RESID 50 (L): CB 41.789 41.789 45.697 -3.908 RESID 50 (L): H 8.387 8.387 8.280 0.107 RESID 51 (G): N 109.791 109.791 111.198 -1.407 RESID 51 (G): C 175.578 175.578 173.812 1.766 RESID 51 (G): CA 45.461 45.461 44.486 0.974 RESID 51 (G): H 8.442 8.442 8.532 -0.090 RESID 54 (G): C 175.240 175.240 173.389 1.851 RESID 54 (G): CA 44.919 44.919 45.052 -0.133 RESID 55 (S): N 115.566 115.566 113.855 1.711 RESID 55 (S): C 176.034 176.034 175.916 0.118 RESID 55 (S): CA 58.579 58.579 58.097 0.482 RESID 55 (S): CB 63.944 63.944 63.807 0.137 RESID 55 (S): H 8.364 8.364 8.351 0.013 RESID 56 (G): N 110.809 110.809 108.415 2.394 RESID 56 (G): C 175.569 175.569 174.731 0.838 RESID 56 (G): CA 45.599 45.599 45.039 0.560 RESID 56 (G): H 8.533 8.533 8.461 0.072 RESID 59 (G): C 174.320 174.320 175.762 -1.442 RESID 59 (G): CA 45.298 45.298 46.180 -0.882 RESID 60 (E): N 121.154 121.154 123.617 -2.463 RESID 60 (E): C 177.130 177.130 176.260 0.870 RESID 60 (E): CA 56.817 56.817 55.558 1.259 RESID 60 (E): CB 29.884 29.884 29.949 -0.065 RESID 60 (E): H 8.309 8.309 8.059 0.250 RESID 61 (F): N 120.679 120.679 115.864 4.815 RESID 61 (F): C 176.283 176.283 175.993 0.290 RESID 61 (F): CA 57.649 57.649 57.795 -0.146 RESID 61 (F): CB 39.121 39.121 36.604 2.517 RESID 61 (F): H 8.336 8.336 7.469 0.867 RESID 62 (A): N 126.042 126.042 123.118 2.924 RESID 62 (A): C 178.416 178.416 177.644 0.772 RESID 62 (A): CA 52.718 52.718 52.734 -0.016 RESID 62 (A): CB 19.000 19.000 17.814 1.186 RESID 62 (A): H 8.117 8.117 8.880 -0.763 RESID 63 (G): N 107.177 107.177 106.090 1.087 RESID 63 (G): C 174.354 174.354 174.845 -0.491 RESID 63 (G): CA 45.255 45.255 45.003 0.252 RESID 63 (G): H 7.633 7.633 8.187 -0.554 RESID 64 (V): N 119.038 119.038 119.916 -0.878 RESID 64 (V): C 176.436 176.436 173.306 3.130 RESID 64 (V): CA 62.228 62.228 62.229 -0.001 RESID 64 (V): CB 32.332 32.332 30.732 1.600 RESID 64 (V): H 7.828 7.828 7.578 0.250 RESID 65 (L): N 125.286 125.286 121.215 4.071 RESID 65 (L): C 177.003 177.003 174.529 2.474 RESID 65 (L): CA 54.757 54.757 53.888 0.869 RESID 65 (L): CB 41.759 41.759 42.060 -0.301 RESID 65 (L): H 8.108 8.108 6.742 1.366 RESID 66 (W): N 121.659 121.659 123.020 -1.361 RESID 66 (W): C 176.126 176.126 173.920 2.206 RESID 66 (W): CA 56.961 56.961 55.905 1.056 RESID 66 (W): CB 29.776 29.776 29.868 -0.092 RESID 66 (W): H 7.952 7.952 7.703 0.249 RESID 67 (D): N 121.666 121.666 117.289 4.377 RESID 67 (D): C 176.127 176.127 175.007 1.120 RESID 67 (D): CA 54.200 54.200 53.837 0.363 RESID 67 (D): CB 41.457 41.457 42.915 -1.458 RESID 67 (D): H 8.266 8.266 7.582 0.684 RESID 68 (V): N 121.036 121.036 118.684 2.352 RESID 68 (V): C 175.255 175.255 174.978 0.277 RESID 68 (V): CA 59.916 59.916 61.123 -1.206 RESID 68 (V): CB 32.229 32.229 31.410 0.819 RESID 68 (V): H 7.954 7.954 8.577 -0.623 RESID 69 (P): C 177.494 177.494 177.056 0.438 RESID 69 (P): CA 63.246 63.246 64.948 -1.702 RESID 69 (P): CB 31.634 31.634 32.003 -0.369 RESID 70 (S): N 117.420 117.420 114.819 2.601 RESID 70 (S): C 172.881 172.881 172.549 0.332 RESID 70 (S): CA 56.807 56.807 56.655 0.152 RESID 70 (S): CB 63.403 63.403 62.912 0.491 RESID 70 (S): H 8.402 8.402 7.916 0.486 RESID 73 (P): C 177.762 177.762 176.678 1.084 RESID 73 (P): CA 63.000 63.000 62.485 0.515 RESID 73 (P): CB 31.595 31.595 32.680 -1.085 RESID 74 (V): N 119.837 119.837 119.250 0.587 RESID 74 (V): C 177.459 177.459 177.570 -0.111 RESID 74 (V): CA 62.384 62.384 64.784 -2.400 RESID 74 (V): CB 32.410 32.410 31.362 1.048 RESID 74 (V): H 8.187 8.187 8.186 0.001 RESID 75 (G): N 112.072 112.072 107.714 4.358 RESID 75 (G): C 174.507 174.507 174.130 0.377 RESID 75 (G): CA 45.145 45.145 45.669 -0.524 RESID 75 (G): H 8.430 8.430 8.219 0.211 RESID 76 (K): N 121.004 121.004 116.375 4.629 RESID 76 (K): C 177.041 177.041 175.444 1.597 RESID 76 (K): CA 56.142 56.142 57.050 -0.908 RESID 76 (K): CB 32.895 32.895 29.910 2.985 RESID 76 (K): H 8.207 8.207 8.281 -0.074 RESID 77 (A): N 124.982 124.982 120.770 4.212 RESID 77 (A): C 178.111 178.111 178.455 -0.344 RESID 77 (A): CA 52.860 52.860 52.782 0.078 RESID 77 (A): CB 18.986 18.986 18.963 0.023 RESID 77 (A): H 8.431 8.431 7.933 0.498 RESID 81 (D): N 119.416 119.416 122.308 -2.892 RESID 81 (D): C 177.906 177.906 175.162 2.744 RESID 81 (D): CA 55.828 55.828 52.695 3.133 RESID 81 (D): CB 40.359 40.359 43.601 -3.242 RESID 81 (D): H 7.783 7.783 8.319 -0.536 RESID 82 (G): N 107.560 107.560 104.826 2.734 RESID 82 (G): C 172.007 172.007 172.622 -0.615 RESID 82 (G): CA 45.403 45.403 45.407 -0.005 RESID 82 (G): H 8.798 8.798 8.495 0.303 RESID 83 (A): N 122.533 122.533 123.373 -0.840 RESID 83 (A): C 177.344 177.344 175.898 1.446 RESID 83 (A): CA 50.920 50.920 51.481 -0.561 RESID 83 (A): CB 19.604 19.604 20.370 -0.766 RESID 83 (A): H 9.377 9.377 8.168 1.209 RESID 84 (Y): N 122.717 122.717 123.547 -0.830 RESID 84 (Y): C 175.579 175.579 175.161 0.418 RESID 84 (Y): CA 57.131 57.131 56.608 0.523 RESID 84 (Y): CB 42.788 42.788 42.975 -0.187 RESID 84 (Y): H 9.506 9.506 9.077 0.429 RESID 85 (R): N 116.594 116.594 121.986 -5.392 RESID 85 (R): C 175.587 175.587 175.267 0.320 RESID 85 (R): CA 55.330 55.330 55.642 -0.312 RESID 85 (R): CB 32.676 32.676 31.439 1.237 RESID 85 (R): H 9.170 9.170 8.709 0.461 RESID 86 (I): N 121.076 121.076 126.643 -5.567 RESID 86 (I): C 176.096 176.096 175.557 0.539 RESID 86 (I): CA 61.131 61.131 61.073 0.058 RESID 86 (I): CB 38.654 38.654 38.510 0.144 RESID 86 (I): H 8.816 8.816 8.477 0.339 RESID 87 (K): N 126.301 126.301 127.214 -0.913 RESID 87 (K): C 174.688 174.688 174.817 -0.129 RESID 87 (K): CA 54.547 54.547 54.612 -0.065 RESID 87 (K): CB 35.732 35.732 35.502 0.230 RESID 87 (K): H 9.562 9.562 8.614 0.948 RESID 88 (Q): N 121.343 121.343 122.751 -1.408 RESID 88 (Q): C 176.135 176.135 174.322 1.813 RESID 88 (Q): CA 54.389 54.389 55.131 -0.742 RESID 88 (Q): CB 32.781 32.781 29.207 3.574 RESID 88 (Q): H 9.180 9.180 8.658 0.522 RESID 89 (K): N 131.180 131.180 128.737 2.443 RESID 89 (K): C 176.300 176.300 176.254 0.046 RESID 89 (K): CA 57.509 57.509 55.263 2.246 RESID 89 (K): CB 32.282 32.282 33.385 -1.103 RESID 89 (K): H 9.184 9.184 8.164 1.020 RESID 90 (G): N 115.574 115.574 111.242 4.332 RESID 90 (G): C 175.100 175.100 174.335 0.765 RESID 90 (G): CA 44.353 44.353 44.570 -0.217 RESID 90 (G): H 7.976 7.976 8.344 -0.368 RESID 91 (I): N 120.578 120.578 125.778 -5.200 RESID 91 (I): C 176.607 176.607 175.824 0.783 RESID 91 (I): CA 58.446 58.446 62.308 -3.862 RESID 91 (I): CB 37.677 37.677 35.888 1.789 RESID 91 (I): H 8.412 8.412 8.700 -0.288 RESID 92 (L): N 118.690 118.690 122.411 -3.721 RESID 92 (L): C 177.453 177.453 175.930 1.523 RESID 92 (L): CA 54.556 54.556 55.317 -0.761 RESID 92 (L): CB 41.478 41.478 42.971 -1.494 RESID 92 (L): H 8.300 8.300 7.968 0.332 RESID 93 (G): N 107.203 107.203 106.389 0.814 RESID 93 (G): C 174.004 174.004 171.052 2.952 RESID 93 (G): CA 44.548 44.548 45.167 -0.619 RESID 93 (G): H 7.405 7.405 7.041 0.364 RESID 94 (Y): N 120.715 120.715 121.477 -0.762 RESID 94 (Y): C 177.338 177.338 175.191 2.147 RESID 94 (Y): CA 58.629 58.629 55.889 2.740 RESID 94 (Y): CB 40.670 40.670 41.704 -1.034 RESID 94 (Y): H 8.964 8.964 8.329 0.635 RESID 95 (S): N 115.389 115.389 117.596 -2.207 RESID 95 (S): C 174.208 174.208 172.533 1.675 RESID 95 (S): CA 57.526 57.526 57.352 0.174 RESID 95 (S): CB 65.490 65.490 67.025 -1.535 RESID 95 (S): H 8.603 8.603 9.142 -0.539 RESID 96 (Q): N 125.159 125.159 122.663 2.496 RESID 96 (Q): CA 56.214 56.214 55.335 0.879 RESID 96 (Q): CB 28.207 28.207 30.365 -2.158 RESID 96 (Q): H 9.368 9.368 8.797 0.571 RESID 97 (I): N 119.920 119.920 116.851 3.069 RESID 97 (I): C 175.406 175.406 175.369 0.037 RESID 97 (I): CA 60.743 60.743 60.391 0.352 RESID 97 (I): CB 38.883 38.883 40.846 -1.963 RESID 97 (I): H 8.646 8.646 8.518 0.128 RESID 98 (G): N 107.772 107.772 108.138 -0.366 RESID 98 (G): C 171.754 171.754 172.223 -0.469 RESID 98 (G): CA 46.304 46.304 45.840 0.464 RESID 98 (G): H 7.696 7.696 7.915 -0.219 RESID 99 (A): N 123.594 123.594 120.923 2.671 RESID 99 (A): C 176.061 176.061 175.629 0.432 RESID 99 (A): CA 50.975 50.975 51.390 -0.415 RESID 99 (A): CB 23.502 23.502 22.107 1.395 RESID 99 (A): H 9.138 9.138 8.457 0.681 RESID 100 (G): N 104.159 104.159 105.460 -1.301 RESID 100 (G): C 173.928 173.928 171.681 2.247 RESID 100 (G): CA 46.905 46.905 46.118 0.786 RESID 100 (G): H 8.789 8.789 8.774 0.015 RESID 101 (V): N 115.725 115.725 119.692 -3.967 RESID 101 (V): C 175.575 175.575 174.278 1.297 RESID 101 (V): CA 59.960 59.960 61.717 -1.757 RESID 101 (V): CB 36.539 36.539 36.006 0.533 RESID 101 (V): H 8.390 8.390 8.103 0.287 RESID 102 (Y): N 134.432 134.432 129.324 5.108 RESID 102 (Y): C 175.713 175.713 174.143 1.570 RESID 102 (Y): CA 57.449 57.449 57.722 -0.273 RESID 102 (Y): CB 41.243 41.243 41.341 -0.098 RESID 102 (Y): H 10.090 10.090 9.113 0.977 RESID 103 (K): N 127.768 127.768 125.652 2.116 RESID 103 (K): C 175.474 175.474 174.960 0.514 RESID 103 (K): CA 56.447 56.447 55.657 0.790 RESID 103 (K): CB 36.408 36.408 34.800 1.609 RESID 103 (K): H 8.975 8.975 8.516 0.459 RESID 104 (E): N 126.073 126.073 123.911 2.162 RESID 104 (E): C 177.314 177.314 176.452 0.862 RESID 104 (E): CA 56.763 56.763 57.781 -1.018 RESID 104 (E): CB 27.964 27.964 28.361 -0.397 RESID 104 (E): H 9.303 9.303 8.936 0.367 RESID 105 (G): N 104.651 104.651 103.269 1.382 RESID 105 (G): C 174.420 174.420 174.124 0.296 RESID 105 (G): CA 45.847 45.847 45.302 0.545 RESID 105 (G): H 8.586 8.586 8.521 0.065 RESID 106 (T): N 117.019 117.019 115.712 1.307 RESID 106 (T): C 172.846 172.846 173.122 -0.276 RESID 106 (T): CA 60.955 60.955 60.718 0.237 RESID 106 (T): CB 71.878 71.878 69.939 1.939 RESID 106 (T): H 7.478 7.478 7.626 -0.148 RESID 107 (F): N 126.127 126.127 128.193 -2.066 RESID 107 (F): C 173.267 173.267 173.047 0.220 RESID 107 (F): CA 57.375 57.375 56.035 1.340 RESID 107 (F): CB 40.046 40.046 40.279 -0.233 RESID 107 (F): H 9.007 9.007 8.417 0.590 RESID 108 (H): N 126.799 126.799 124.949 1.850 RESID 108 (H): C 174.178 174.178 173.857 0.321 RESID 108 (H): CA 55.778 55.778 53.284 2.494 RESID 108 (H): CB 30.587 30.587 31.552 -0.965 RESID 108 (H): H 7.972 7.972 7.721 0.251 RESID 109 (T): N 116.641 116.641 115.136 1.505 RESID 109 (T): C 173.754 173.754 172.620 1.134 RESID 109 (T): CA 60.602 60.602 59.647 0.955 RESID 109 (T): CB 67.918 67.918 70.978 -3.059 RESID 109 (T): H 8.946 8.946 8.200 0.746 RESID 110 (M): N 116.709 116.709 121.116 -4.407 RESID 110 (M): C 177.998 177.998 175.564 2.434 RESID 110 (M): CA 55.200 55.200 56.222 -1.022 RESID 110 (M): CB 33.671 33.671 33.340 0.331 RESID 110 (M): H 8.638 8.638 8.654 -0.016 RESID 111 (W): N 125.294 125.294 127.135 -1.841 RESID 111 (W): C 178.725 178.725 177.495 1.230 RESID 111 (W): CA 61.379 61.379 60.932 0.447 RESID 111 (W): CB 27.279 27.279 30.928 -3.649 RESID 111 (W): H 7.426 7.426 8.251 -0.825 RESID 112 (H): N 111.409 111.409 117.060 -5.651 RESID 112 (H): C 175.936 175.936 176.205 -0.269 RESID 112 (H): CA 58.899 58.899 57.650 1.249 RESID 112 (H): CB 28.972 28.972 29.099 -0.127 RESID 112 (H): H 9.145 9.145 8.326 0.819 RESID 113 (V): N 119.200 119.200 119.765 -0.565 RESID 113 (V): C 176.295 176.295 176.898 -0.603 RESID 113 (V): CA 65.278 65.278 64.692 0.586 RESID 113 (V): CB 30.980 30.980 32.153 -1.173 RESID 113 (V): H 7.044 7.044 7.810 -0.766 RESID 114 (T): N 100.665 100.665 111.298 -10.633 RESID 114 (T): CA 60.972 60.972 59.427 1.545 RESID 114 (T): CB 69.811 69.811 70.267 -0.456 RESID 114 (T): H 6.258 6.258 7.666 -1.408 RESID 115 (R): N 120.963 120.963 121.042 -0.079 RESID 115 (R): C 176.193 176.193 176.409 -0.216 RESID 115 (R): CA 56.335 56.335 55.121 1.214 RESID 115 (R): CB 31.507 31.507 30.169 1.338 RESID 115 (R): H 8.904 8.904 8.554 0.350 RESID 116 (G): N 100.910 100.910 106.873 -5.963 RESID 116 (G): C 173.731 173.731 173.430 0.301 RESID 116 (G): CA 44.962 44.962 44.969 -0.007 RESID 116 (G): H 6.809 6.809 7.896 -1.087 RESID 117 (A): N 120.615 120.615 121.000 -0.385 RESID 117 (A): C 178.516 178.516 175.974 2.542 RESID 117 (A): CA 52.264 52.264 50.182 2.082 RESID 117 (A): CB 19.398 19.398 21.147 -1.749 RESID 117 (A): H 7.333 7.333 7.188 0.145 RESID 118 (V): N 120.310 120.310 119.072 1.238 RESID 118 (V): C 174.718 174.718 175.088 -0.370 RESID 118 (V): CA 58.428 58.428 63.733 -5.305 RESID 118 (V): CB 31.917 31.917 31.988 -0.071 RESID 118 (V): H 8.421 8.421 8.182 0.239 RESID 119 (L): N 122.335 122.335 126.153 -3.818 RESID 119 (L): C 176.670 176.670 175.721 0.949 RESID 119 (L): CA 52.937 52.937 53.205 -0.268 RESID 119 (L): CB 44.403 44.403 43.701 0.702 RESID 119 (L): H 7.921 7.921 8.371 -0.450 RESID 120 (M): N 116.682 116.682 118.309 -1.627 RESID 120 (M): HA 4.313 4.313 5.056 -0.743 RESID 120 (M): CB 14.262 14.262 34.564 -20.302 RESID 120 (M): H 8.260 8.260 8.358 -0.098 RESID 121 (H): N 119.848 119.848 120.507 -0.659 RESID 121 (H): C 175.263 175.263 175.044 0.219 RESID 121 (H): CA 56.430 56.430 55.765 0.665 RESID 121 (H): CB 32.123 32.123 31.825 0.299 RESID 121 (H): H 8.821 8.821 8.518 0.303 RESID 122 (K): N 128.348 128.348 125.723 2.625 RESID 122 (K): C 177.400 177.400 175.890 1.510 RESID 122 (K): CA 57.092 57.092 57.368 -0.276 RESID 122 (K): CB 29.525 29.525 30.689 -1.165 RESID 122 (K): H 9.511 9.511 9.409 0.102 RESID 123 (G): N 104.334 104.334 102.594 1.740 RESID 123 (G): C 174.443 174.443 174.147 0.296 RESID 123 (G): CA 45.310 45.310 44.661 0.649 RESID 123 (G): H 8.780 8.780 8.699 0.081 RESID 124 (K): N 121.861 121.861 123.257 -1.396 RESID 124 (K): C 175.658 175.658 175.874 -0.216 RESID 124 (K): CA 55.025 55.025 55.937 -0.912 RESID 124 (K): CB 33.198 33.198 32.914 0.284 RESID 124 (K): H 7.884 7.884 7.736 0.148 RESID 125 (R): N 123.381 123.381 129.520 -6.139 RESID 125 (R): C 177.103 177.103 175.929 1.174 RESID 125 (R): CA 56.187 56.187 55.660 0.527 RESID 125 (R): CB 31.811 31.811 29.627 2.184 RESID 125 (R): H 8.408 8.408 8.758 -0.350 RESID 126 (I): N 125.675 125.675 121.592 4.083 RESID 126 (I): C 175.636 175.636 174.019 1.617 RESID 126 (I): CA 61.145 61.145 59.870 1.275 RESID 126 (I): CB 39.048 39.048 37.295 1.753 RESID 126 (I): H 9.392 9.392 8.316 1.076 RESID 127 (E): N 125.106 125.106 128.709 -3.603 RESID 127 (E): C 175.572 175.572 174.722 0.850 RESID 127 (E): CA 54.564 54.564 52.669 1.895 RESID 127 (E): CB 29.392 29.392 31.209 -1.817 RESID 127 (E): H 8.656 8.656 8.279 0.377 RESID 129 (S): C 174.227 174.227 174.377 -0.150 RESID 129 (S): CA 59.132 59.132 59.713 -0.581 RESID 129 (S): CB 65.312 65.312 64.274 1.038 RESID 130 (W): N 123.643 123.643 121.434 2.209 RESID 130 (W): C 173.323 173.323 173.517 -0.194 RESID 130 (W): CA 58.046 58.046 57.562 0.484 RESID 130 (W): CB 30.110 30.110 32.704 -2.594 RESID 130 (W): H 7.872 7.872 8.198 -0.326 RESID 131 (A): N 125.303 125.303 127.567 -2.264 RESID 131 (A): C 175.239 175.239 174.806 0.433 RESID 131 (A): CA 51.751 51.751 51.652 0.099 RESID 131 (A): CB 22.736 22.736 21.541 1.195 RESID 131 (A): H 7.125 7.125 7.659 -0.534 RESID 132 (D): N 117.019 117.019 123.110 -6.091 RESID 132 (D): C 176.939 176.939 175.881 1.058 RESID 132 (D): CA 53.270 53.270 52.914 0.356 RESID 132 (D): CB 43.930 43.930 41.851 2.079 RESID 132 (D): H 7.478 7.478 8.477 -0.999 RESID 133 (V): N 125.305 125.305 122.428 2.877 RESID 133 (V): C 177.366 177.366 176.542 0.824 RESID 133 (V): CA 65.864 65.864 62.739 3.125 RESID 133 (V): CB 30.649 30.649 30.959 -0.310 RESID 133 (V): H 8.319 8.319 8.228 0.091 RESID 134 (K): N 120.649 120.649 118.771 1.878 RESID 134 (K): C 178.941 178.941 177.244 1.697 RESID 134 (K): CA 59.541 59.541 58.466 1.075 RESID 134 (K): CB 31.672 31.672 32.304 -0.632 RESID 134 (K): H 7.707 7.707 7.619 0.088 RESID 135 (K): N 115.496 115.496 116.620 -1.124 RESID 135 (K): C 176.980 176.980 175.455 1.525 RESID 135 (K): CA 57.092 57.092 55.512 1.580 RESID 135 (K): CB 33.285 33.285 33.729 -0.444 RESID 135 (K): H 7.589 7.589 7.756 -0.167 RESID 136 (D): N 116.809 116.809 118.663 -1.854 RESID 136 (D): C 175.653 175.653 174.472 1.181 RESID 136 (D): CA 54.359 54.359 55.225 -0.866 RESID 136 (D): CB 37.604 37.604 39.698 -2.094 RESID 136 (D): H 7.989 7.989 7.728 0.261 RESID 137 (L): N 117.085 117.085 120.173 -3.088 RESID 137 (L): C 175.118 175.118 174.832 0.286 RESID 137 (L): CA 54.467 54.467 54.029 0.438 RESID 137 (L): CB 46.512 46.512 46.769 -0.257 RESID 137 (L): H 7.761 7.761 8.509 -0.748 RESID 138 (I): N 117.920 117.920 118.999 -1.079 RESID 138 (I): C 172.151 172.151 174.573 -2.422 RESID 138 (I): CA 60.392 60.392 60.182 0.210 RESID 138 (I): CB 41.626 41.626 42.266 -0.640 RESID 138 (I): H 8.631 8.631 8.910 -0.279 RESID 139 (S): N 120.911 120.911 119.403 1.508 RESID 139 (S): C 174.585 174.585 172.657 1.928 RESID 139 (S): CA 57.041 57.041 57.306 -0.265 RESID 139 (S): CB 67.794 67.794 66.889 0.905 RESID 139 (S): H 10.014 10.014 9.014 1.000 RESID 140 (Y): N 120.343 120.343 122.874 -2.531 RESID 140 (Y): C 176.448 176.448 175.376 1.072 RESID 140 (Y): CA 57.366 57.366 57.335 0.031 RESID 140 (Y): CB 41.005 41.005 41.828 -0.823 RESID 140 (Y): H 9.434 9.434 8.726 0.708 RESID 141 (G): N 112.307 112.307 116.055 -3.748 RESID 141 (G): C 173.853 173.853 173.643 0.210 RESID 141 (G): CA 46.067 46.067 45.063 1.004 RESID 141 (G): H 8.438 8.438 8.337 0.101 RESID 142 (G): N 107.578 107.578 107.719 -0.141 RESID 142 (G): C 173.376 173.376 172.765 0.611 RESID 142 (G): CA 44.472 44.472 45.106 -0.634 RESID 142 (G): H 7.476 7.476 7.289 0.187 RESID 143 (G): N 105.755 105.755 106.116 -0.361 RESID 143 (G): C 173.011 173.011 173.727 -0.716 RESID 143 (G): CA 43.928 43.928 42.906 1.022 RESID 143 (G): H 8.367 8.367 8.063 0.304 RESID 144 (W): N 119.398 119.398 124.353 -4.955 RESID 144 (W): C 179.015 179.015 174.206 4.809 RESID 144 (W): CA 59.983 59.983 57.581 2.402 RESID 144 (W): CB 29.717 29.717 29.496 0.221 RESID 144 (W): H 8.013 8.013 8.070 -0.057 RESID 145 (K): N 127.239 127.239 124.462 2.777 RESID 145 (K): C 177.583 177.583 172.758 4.825 RESID 145 (K): CA 54.198 54.198 54.339 -0.141 RESID 145 (K): CB 34.922 34.922 35.023 -0.101 RESID 145 (K): H 11.388 11.388 7.021 4.367 RESID 146 (L): N 117.331 117.331 121.579 -4.248 RESID 146 (L): C 177.962 177.962 175.769 2.193 RESID 146 (L): CA 55.294 55.294 54.760 0.534 RESID 146 (L): CB 38.844 38.844 42.602 -3.758 RESID 146 (L): H 5.842 5.842 8.324 -2.482 RESID 147 (E): N 120.679 120.679 115.789 4.890 RESID 147 (E): C 177.813 177.813 175.494 2.319 RESID 147 (E): CA 56.067 56.067 57.129 -1.062 RESID 147 (E): CB 32.477 32.477 27.448 5.029 RESID 147 (E): H 9.137 9.137 8.187 0.950 RESID 148 (G): N 108.928 108.928 104.535 4.393 RESID 148 (G): C 173.596 173.596 171.680 1.916 RESID 148 (G): CA 46.572 46.572 45.057 1.515 RESID 148 (G): H 7.737 7.737 7.742 -0.005 RESID 149 (E): N 125.431 125.431 120.110 5.321 RESID 149 (E): C 176.088 176.088 174.985 1.103 RESID 149 (E): CA 54.544 54.544 54.972 -0.428 RESID 149 (E): CB 32.087 32.087 33.015 -0.928 RESID 149 (E): H 8.778 8.778 8.425 0.353 RESID 150 (W): N 129.539 129.539 126.610 2.929 RESID 150 (W): C 175.394 175.394 174.987 0.407 RESID 150 (W): CA 59.394 59.394 57.017 2.377 RESID 150 (W): CB 27.694 27.694 30.366 -2.672 RESID 150 (W): H 9.492 9.492 8.366 1.126 RESID 151 (K): N 130.080 130.080 125.497 4.583 RESID 151 (K): C 173.707 173.707 174.370 -0.663 RESID 151 (K): CA 53.896 53.896 53.932 -0.036 RESID 151 (K): CB 33.185 33.185 35.385 -2.200 RESID 151 (K): H 7.342 7.342 7.503 -0.161 RESID 152 (E): N 121.134 121.134 122.422 -1.288 RESID 152 (E): C 177.820 177.820 176.060 1.760 RESID 152 (E): CA 57.624 57.624 57.401 0.223 RESID 152 (E): CB 28.808 28.808 29.769 -0.961 RESID 152 (E): H 7.520 7.520 8.126 -0.606 RESID 153 (G): N 112.956 112.956 112.255 0.701 RESID 153 (G): C 174.929 174.929 173.889 1.040 RESID 153 (G): CA 45.126 45.126 44.973 0.153 RESID 153 (G): H 7.877 7.877 8.490 -0.613 RESID 154 (E): N 119.757 119.757 122.269 -2.512 RESID 154 (E): C 178.104 178.104 175.855 2.249 RESID 154 (E): CA 56.330 56.330 55.348 0.982 RESID 154 (E): CB 30.049 30.049 30.687 -0.638 RESID 154 (E): H 7.888 7.888 8.455 -0.567 RESID 155 (E): C 176.332 176.332 176.036 0.296 RESID 155 (E): CA 57.259 57.259 56.817 0.442 RESID 155 (E): CB 31.415 31.415 29.386 2.029 RESID 156 (V): N 109.669 109.669 122.186 -12.517 RESID 156 (V): C 175.639 175.639 173.947 1.692 RESID 156 (V): CA 58.758 58.758 60.418 -1.660 RESID 156 (V): CB 35.717 35.717 32.921 2.796 RESID 156 (V): H 8.815 8.815 8.129 0.686 RESID 157 (Q): N 116.392 116.392 124.900 -8.508 RESID 157 (Q): C 176.745 176.745 175.050 1.695 RESID 157 (Q): CA 53.863 53.863 52.673 1.190 RESID 157 (Q): CB 29.762 29.762 29.874 -0.112 RESID 157 (Q): H 9.084 9.084 7.837 1.247 RESID 158 (V): N 121.041 121.041 122.661 -1.620 RESID 158 (V): C 175.316 175.316 174.423 0.893 RESID 158 (V): CA 61.477 61.477 61.019 0.458 RESID 158 (V): CB 31.391 31.391 33.575 -2.184 RESID 158 (V): H 8.896 8.896 8.929 -0.033 RESID 159 (L): N 131.624 131.624 129.442 2.182 RESID 159 (L): C 173.643 173.643 175.429 -1.786 RESID 159 (L): CA 53.179 53.179 53.742 -0.562 RESID 159 (L): CB 39.144 39.144 41.659 -2.515 RESID 159 (L): H 8.280 8.280 8.758 -0.478 RESID 160 (A): N 123.063 123.063 128.771 -5.708 RESID 160 (A): C 179.069 179.069 177.413 1.656 RESID 160 (A): CA 52.516 52.516 51.173 1.343 RESID 160 (A): CB 16.726 16.726 18.851 -2.125 RESID 160 (A): H 7.798 7.798 8.789 -0.991 RESID 161 (L): N 129.664 129.664 127.149 2.515 RESID 161 (L): C 175.504 175.504 176.014 -0.510 RESID 161 (L): CA 52.168 52.168 53.928 -1.760 RESID 161 (L): CB 38.848 38.848 40.597 -1.749 RESID 161 (L): H 7.838 7.838 8.171 -0.333 RESID 162 (E): N 120.301 120.301 126.054 -5.753 RESID 162 (E): C 176.904 176.904 174.396 2.508 RESID 162 (E): CA 54.846 54.846 53.450 1.396 RESID 162 (E): CB 29.629 29.629 30.153 -0.524 RESID 162 (E): H 7.987 7.987 7.880 0.107 RESID 163 (P): C 178.600 178.600 177.188 1.412 RESID 163 (P): CA 63.797 63.797 64.076 -0.279 RESID 163 (P): CB 31.636 31.636 31.709 -0.073 RESID 164 (G): N 111.390 111.390 110.793 0.597 RESID 164 (G): C 174.128 174.128 173.845 0.283 RESID 164 (G): CA 45.905 45.905 45.560 0.345 RESID 164 (G): H 8.890 8.890 8.558 0.332 RESID 165 (K): N 118.153 118.153 119.381 -1.228 RESID 165 (K): C 177.003 177.003 174.581 2.422 RESID 165 (K): CA 53.747 53.747 54.000 -0.253 RESID 165 (K): CB 35.003 35.003 34.876 0.127 RESID 165 (K): H 7.748 7.748 7.764 -0.016 RESID 166 (N): N 120.270 120.270 120.464 -0.194 RESID 166 (N): C 174.540 174.540 174.126 0.414 RESID 166 (N): CA 52.401 52.401 52.279 0.122 RESID 166 (N): CB 36.257 36.257 38.060 -1.803 RESID 166 (N): H 8.753 8.753 8.353 0.400 RESID 167 (P): C 175.435 175.435 176.187 -0.752 RESID 167 (P): CA 63.809 63.809 63.352 0.457 RESID 167 (P): CB 31.247 31.247 32.312 -1.065 RESID 168 (R): N 122.982 122.982 123.288 -0.306 RESID 168 (R): C 172.844 172.844 175.015 -2.171 RESID 168 (R): CA 55.388 55.388 54.518 0.870 RESID 168 (R): CB 33.399 33.399 32.631 0.768 RESID 168 (R): H 7.881 7.881 8.460 -0.579 RESID 169 (A): N 126.914 126.914 129.650 -2.736 RESID 169 (A): C 177.504 177.504 176.420 1.084 RESID 169 (A): CA 50.426 50.426 51.643 -1.217 RESID 169 (A): CB 19.823 19.823 18.726 1.097 RESID 169 (A): H 8.492 8.492 8.750 -0.258 RESID 170 (V): N 122.053 122.053 125.207 -3.154 RESID 170 (V): C 174.560 174.560 175.516 -0.956 RESID 170 (V): CA 61.814 61.814 60.935 0.879 RESID 170 (V): CB 33.817 33.817 34.183 -0.366 RESID 170 (V): H 8.449 8.449 9.008 -0.559 RESID 171 (Q): N 129.880 129.880 126.866 3.014 RESID 171 (Q): C 174.334 174.334 175.226 -0.892 RESID 171 (Q): CA 54.400 54.400 54.896 -0.496 RESID 171 (Q): CB 30.968 30.968 29.227 1.741 RESID 171 (Q): H 9.370 9.370 9.001 0.369 RESID 172 (T): N 117.396 117.396 116.852 0.544 RESID 172 (T): C 171.373 171.373 174.275 -2.902 RESID 172 (T): CA 60.663 60.663 59.948 0.715 RESID 172 (T): CB 70.489 70.489 70.084 0.405 RESID 172 (T): H 9.106 9.106 8.715 0.391 RESID 173 (K): N 127.433 127.433 126.840 0.593 RESID 173 (K): C 174.147 174.147 175.353 -1.206 RESID 173 (K): CA 53.075 53.075 55.027 -1.952 RESID 173 (K): CB 32.211 32.211 32.263 -0.052 RESID 173 (K): H 7.956 7.956 8.539 -0.583 RESID 174 (P): C 179.171 179.171 176.818 2.353 RESID 175 (G): N 107.331 107.331 109.898 -2.567 RESID 175 (G): C 173.176 173.176 172.533 0.643 RESID 175 (G): CA 43.346 43.346 43.572 -0.226 RESID 175 (G): H 8.669 8.669 8.290 0.379 RESID 176 (L): N 117.403 117.403 117.779 -0.376 RESID 176 (L): C 176.252 176.252 175.189 1.063 RESID 176 (L): CA 54.271 54.271 54.761 -0.490 RESID 176 (L): CB 46.561 46.561 47.136 -0.575 RESID 176 (L): H 8.561 8.561 8.459 0.102 RESID 177 (F): N 119.142 119.142 121.750 -2.608 RESID 177 (F): C 176.576 176.576 175.826 0.750 RESID 177 (F): CA 53.325 53.325 56.501 -3.176 RESID 177 (F): CB 39.220 39.220 40.082 -0.862 RESID 177 (F): H 9.447 9.447 8.422 1.025 RESID 178 (K): N 122.467 122.467 127.670 -5.203 RESID 178 (K): C 177.014 177.014 175.696 1.318 RESID 178 (K): CA 55.933 55.933 55.948 -0.015 RESID 178 (K): CB 31.850 31.850 33.006 -1.156 RESID 178 (K): H 9.252 9.252 8.524 0.728 RESID 179 (T): N 115.155 115.155 119.125 -3.970 RESID 179 (T): C 176.117 176.117 173.475 2.642 RESID 179 (T): CA 59.964 59.964 60.086 -0.122 RESID 179 (T): CB 72.252 72.252 71.868 0.384 RESID 179 (T): H 8.049 8.049 8.423 -0.374 RESID 180 (N): C 176.004 176.004 176.721 -0.717 RESID 180 (N): CA 55.133 55.133 55.656 -0.523 RESID 180 (N): CB 37.213 37.213 38.743 -1.530 RESID 181 (A): N 122.050 122.050 119.662 2.388 RESID 181 (A): C 177.328 177.328 177.627 -0.299 RESID 181 (A): CA 51.689 51.689 52.402 -0.713 RESID 181 (A): CB 19.432 19.432 19.730 -0.298 RESID 181 (A): H 8.341 8.341 8.058 0.283 RESID 182 (G): N 107.872 107.872 107.710 0.162 RESID 182 (G): C 174.632 174.632 173.088 1.544 RESID 182 (G): CA 44.560 44.560 44.664 -0.104 RESID 182 (G): H 7.488 7.488 7.536 -0.048 RESID 183 (T): N 116.595 116.595 123.339 -6.744 RESID 183 (T): C 175.185 175.185 174.083 1.102 RESID 183 (T): CA 61.589 61.589 62.408 -0.819 RESID 183 (T): CB 70.938 70.938 68.657 2.280 RESID 183 (T): H 8.703 8.703 8.430 0.273 RESID 184 (I): N 123.398 123.398 127.064 -3.666 RESID 184 (I): C 175.703 175.703 175.782 -0.079 RESID 184 (I): CA 60.054 60.054 60.303 -0.249 RESID 184 (I): CB 42.659 42.659 40.886 1.772 RESID 184 (I): H 9.096 9.096 8.556 0.540 RESID 185 (G): N 111.487 111.487 111.237 0.250 RESID 185 (G): C 172.577 172.577 172.639 -0.062 RESID 185 (G): CA 46.608 46.608 44.049 2.559 RESID 185 (G): H 9.110 9.110 8.649 0.461 RESID 186 (A): N 123.555 123.555 127.837 -4.282 RESID 186 (A): C 176.406 176.406 175.508 0.898 RESID 186 (A): CA 50.261 50.261 50.368 -0.107 RESID 186 (A): CB 19.975 19.975 22.100 -2.125 RESID 186 (A): H 7.027 7.027 8.732 -1.705 RESID 187 (V): N 116.461 116.461 119.489 -3.028 RESID 187 (V): C 175.719 175.719 174.527 1.192 RESID 187 (V): CA 59.099 59.099 61.600 -2.502 RESID 187 (V): CB 33.105 33.105 33.351 -0.246 RESID 187 (V): H 9.219 9.219 8.285 0.934 RESID 188 (S): N 127.219 127.219 123.047 4.172 RESID 188 (S): C 174.177 174.177 173.218 0.959 RESID 188 (S): CA 54.874 54.874 57.095 -2.221 RESID 188 (S): CB 62.360 62.360 62.322 0.038 RESID 188 (S): H 9.724 9.724 8.701 1.023 RESID 189 (L): N 118.748 118.748 118.544 0.204 RESID 189 (L): C 175.673 175.673 174.752 0.921 RESID 189 (L): CA 53.331 53.331 53.623 -0.292 RESID 189 (L): CB 46.549 46.549 43.822 2.727 RESID 189 (L): H 6.944 6.944 7.623 -0.679 RESID 190 (D): N 125.657 125.657 120.789 4.868 RESID 190 (D): C 174.620 174.620 175.264 -0.644 RESID 190 (D): CA 53.305 53.305 54.958 -1.653 RESID 190 (D): CB 41.768 41.768 40.013 1.755 RESID 190 (D): H 8.769 8.769 8.381 0.388 RESID 191 (F): N 122.948 122.948 124.494 -1.546 RESID 191 (F): C 175.199 175.199 175.165 0.034 RESID 191 (F): CA 55.789 55.789 56.496 -0.707 RESID 191 (F): CB 42.202 42.202 42.083 0.119 RESID 191 (F): H 7.378 7.378 7.892 -0.514 RESID 192 (S): N 114.285 114.285 118.363 -4.078 RESID 192 (S): CA 58.019 58.019 56.903 1.116 RESID 192 (S): CB 63.378 63.378 62.236 1.142 RESID 192 (S): H 9.366 9.366 7.425 1.941 RESID 194 (G): C 176.915 176.915 174.845 2.070 RESID 194 (G): CA 45.261 45.261 44.959 0.302 RESID 195 (T): N 119.714 119.714 117.193 2.521 RESID 195 (T): C 175.659 175.659 175.454 0.205 RESID 195 (T): CA 64.790 64.790 61.551 3.239 RESID 195 (T): CB 69.236 69.236 70.154 -0.918 RESID 195 (T): H 12.200 12.200 7.792 4.408 RESID 196 (S): N 130.630 130.630 118.797 11.833 RESID 196 (S): C 172.867 172.867 175.673 -2.806 RESID 196 (S): CA 59.657 59.657 60.359 -0.702 RESID 196 (S): CB 68.024 68.024 62.598 5.426 RESID 196 (S): H 13.087 13.087 9.193 3.894 RESID 197 (G): N 112.205 112.205 111.873 0.332 RESID 197 (G): C 173.096 173.096 174.456 -1.360 RESID 197 (G): CA 44.597 44.597 45.263 -0.666 RESID 197 (G): H 10.195 10.195 8.559 1.636 RESID 198 (S): N 115.961 115.961 118.863 -2.902 RESID 198 (S): CA 59.973 59.973 57.044 2.929 RESID 198 (S): CB 61.772 61.772 63.854 -2.082 RESID 198 (S): H 8.504 8.504 7.988 0.516 RESID 199 (P): C 174.036 174.036 175.968 -1.932 RESID 199 (P): CA 63.142 63.142 63.173 -0.031 RESID 199 (P): CB 32.279 32.279 32.121 0.158 RESID 200 (I): N 119.711 119.711 124.389 -4.678 RESID 200 (I): C 176.606 176.606 175.649 0.957 RESID 200 (I): CA 60.377 60.377 60.946 -0.569 RESID 200 (I): CB 37.704 37.704 39.830 -2.126 RESID 200 (I): H 8.400 8.400 8.174 0.226 RESID 201 (I): N 125.963 125.963 126.427 -0.464 RESID 201 (I): C 176.163 176.163 173.580 2.583 RESID 201 (I): CA 60.409 60.409 59.506 0.903 RESID 201 (I): CB 42.245 42.245 41.885 0.360 RESID 201 (I): H 9.846 9.846 8.622 1.224 RESID 202 (D): N 122.065 122.065 119.936 2.129 RESID 202 (D): C 178.997 178.997 176.956 2.041 RESID 202 (D): CA 52.213 52.213 51.600 0.613 RESID 202 (D): CB 42.720 42.720 43.873 -1.153 RESID 202 (D): H 8.865 8.865 8.401 0.464 RESID 203 (K): N 115.843 115.843 122.074 -6.231 RESID 203 (K): C 178.991 178.991 177.315 1.676 RESID 203 (K): CA 57.952 57.952 58.450 -0.498 RESID 203 (K): CB 31.282 31.282 31.788 -0.506 RESID 203 (K): H 7.980 7.980 8.527 -0.547 RESID 204 (K): N 118.160 118.160 118.327 -0.167 RESID 204 (K): C 177.772 177.772 177.607 0.165 RESID 204 (K): CA 55.695 55.695 56.780 -1.085 RESID 204 (K): CB 31.283 31.283 32.766 -1.483 RESID 204 (K): H 7.784 7.784 7.821 -0.037 RESID 205 (G): N 109.443 109.443 105.852 3.591 RESID 205 (G): C 174.581 174.581 173.784 0.797 RESID 205 (G): CA 45.755 45.755 44.752 1.003 RESID 205 (G): H 8.726 8.726 8.066 0.660 RESID 206 (K): N 119.625 119.625 122.976 -3.351 RESID 206 (K): C 176.298 176.298 176.399 -0.101 RESID 206 (K): CA 54.207 54.207 55.538 -1.331 RESID 206 (K): CB 31.130 31.130 32.658 -1.528 RESID 206 (K): H 8.510 8.510 7.857 0.653 RESID 207 (V): N 123.120 123.120 126.479 -3.359 RESID 207 (V): C 177.560 177.560 175.668 1.892 RESID 207 (V): CA 62.691 62.691 62.945 -0.254 RESID 207 (V): CB 30.300 30.300 32.958 -2.658 RESID 207 (V): H 9.106 9.106 8.697 0.408 RESID 208 (V): N 120.501 120.501 125.068 -4.567 RESID 208 (V): C 175.408 175.408 176.472 -1.064 RESID 208 (V): CA 60.500 60.500 62.751 -2.251 RESID 208 (V): CB 30.010 30.010 33.099 -3.089 RESID 208 (V): H 9.038 9.038 8.560 0.478 RESID 209 (G): N 104.406 104.406 106.249 -1.843 RESID 209 (G): C 170.504 170.504 172.736 -2.232 RESID 209 (G): CA 45.074 45.074 46.094 -1.020 RESID 209 (G): H 7.552 7.552 8.172 -0.620 RESID 210 (L): N 116.749 116.749 121.426 -4.677 RESID 210 (L): C 176.866 176.866 175.227 1.639 RESID 210 (L): CA 53.477 53.477 53.269 0.208 RESID 210 (L): CB 44.237 44.237 46.327 -2.090 RESID 210 (L): H 9.315 9.315 8.348 0.967 RESID 211 (Y): N 121.034 121.034 121.853 -0.819 RESID 211 (Y): C 175.398 175.398 175.854 -0.456 RESID 211 (Y): CA 58.441 58.441 58.629 -0.188 RESID 211 (Y): CB 41.028 41.028 38.074 2.954 RESID 211 (Y): H 8.805 8.805 8.236 0.569 RESID 212 (G): N 112.831 112.831 115.834 -3.003 RESID 212 (G): C 172.822 172.822 172.725 0.097 RESID 212 (G): CA 46.525 46.525 44.194 2.332 RESID 212 (G): H 8.115 8.115 8.139 -0.024 RESID 213 (N): N 122.619 122.619 117.738 4.881 RESID 213 (N): C 174.870 174.870 174.924 -0.054 RESID 213 (N): CA 52.940 52.940 52.180 0.760 RESID 213 (N): CB 40.948 40.948 38.602 2.346 RESID 213 (N): H 9.511 9.511 8.210 1.301 RESID 214 (G): N 112.816 112.816 110.056 2.760 RESID 214 (G): C 172.019 172.019 171.889 0.130 RESID 214 (G): CA 46.870 46.870 45.518 1.352 RESID 214 (G): H 7.869 7.869 8.115 -0.246 RESID 215 (V): N 111.633 111.633 116.538 -4.905 RESID 215 (V): C 172.625 172.625 173.724 -1.099 RESID 215 (V): CA 58.982 58.982 60.922 -1.940 RESID 215 (V): CB 35.635 35.635 35.438 0.197 RESID 215 (V): H 8.410 8.410 8.398 0.012 RESID 216 (V): N 118.114 118.114 118.186 -0.072 RESID 216 (V): C 178.148 178.148 175.387 2.761 RESID 216 (V): CA 60.523 60.523 62.394 -1.871 RESID 216 (V): CB 32.628 32.628 31.116 1.512 RESID 216 (V): H 7.798 7.798 8.283 -0.485 RESID 217 (T): N 117.850 117.850 121.856 -4.006 RESID 217 (T): C 177.924 177.924 173.865 4.059 RESID 217 (T): CA 61.389 61.389 60.245 1.144 RESID 217 (T): CB 70.852 70.852 71.300 -0.448 RESID 217 (T): H 8.992 8.992 8.623 0.369 RESID 219 (S): N 111.213 111.213 110.481 0.732 RESID 219 (S): C 175.554 175.554 174.236 1.318 RESID 219 (S): CA 58.476 58.476 59.075 -0.598 RESID 219 (S): CB 63.385 63.385 62.774 0.611 RESID 219 (S): H 7.938 7.938 8.351 -0.413 RESID 220 (G): N 110.719 110.719 104.841 5.878 RESID 220 (G): C 174.196 174.196 173.224 0.972 RESID 220 (G): CA 44.906 44.906 45.209 -0.303 RESID 220 (G): H 8.123 8.123 7.680 0.443 RESID 221 (A): N 123.931 123.931 125.054 -1.123 RESID 221 (A): C 176.548 176.548 176.290 0.258 RESID 221 (A): CA 51.770 51.770 51.401 0.369 RESID 221 (A): CB 18.488 18.488 20.133 -1.645 RESID 221 (A): H 7.268 7.268 7.927 -0.659 RESID 222 (Y): N 122.796 122.796 123.258 -0.462 RESID 222 (Y): C 175.036 175.036 175.379 -0.343 RESID 222 (Y): CA 58.043 58.043 59.344 -1.301 RESID 222 (Y): CB 39.754 39.754 37.392 2.362 RESID 222 (Y): H 8.162 8.162 9.122 -0.960 RESID 223 (V): N 125.985 125.985 127.166 -1.181 RESID 223 (V): C 175.171 175.171 175.199 -0.028 RESID 223 (V): CA 60.198 60.198 61.435 -1.237 RESID 223 (V): CB 33.258 33.258 33.299 -0.041 RESID 223 (V): H 7.957 7.957 8.881 -0.924 RESID 224 (S): N 117.035 117.035 122.825 -5.790 RESID 224 (S): C 176.078 176.078 173.259 2.819 RESID 224 (S): CA 55.947 55.947 56.972 -1.025 RESID 224 (S): CB 66.563 66.563 66.841 -0.278 RESID 224 (S): H 8.507 8.507 8.099 0.408 RESID 225 (A): N 129.675 129.675 124.538 5.137 RESID 225 (A): C 180.182 180.182 176.647 3.535 RESID 225 (A): CA 53.348 53.348 51.958 1.390 RESID 225 (A): CB 18.736 18.736 19.788 -1.052 RESID 225 (A): H 9.539 9.539 8.389 1.150 RESID 226 (I): N 122.435 122.435 118.167 4.268 RESID 226 (I): C 174.938 174.938 174.968 -0.030 RESID 226 (I): CA 62.123 62.123 60.424 1.699 RESID 226 (I): CB 35.317 35.317 39.126 -3.809 RESID 226 (I): H 7.868 7.868 7.844 0.024 RESID 227 (A): N 130.323 130.323 131.661 -1.338 RESID 227 (A): C 175.445 175.445 176.593 -1.148 RESID 227 (A): CA 53.407 53.407 51.239 2.168 RESID 227 (A): CB 20.555 20.555 18.760 1.795 RESID 227 (A): H 7.464 7.464 8.591 -1.127 RESID 228 (Q): N 124.539 124.539 123.899 0.640 RESID 228 (Q): C 174.675 174.675 176.235 -1.560 RESID 228 (Q): CA 53.260 53.260 53.589 -0.329 RESID 228 (Q): CB 33.316 33.316 30.831 2.485 RESID 228 (Q): H 8.308 8.308 8.107 0.201 RESID 229 (T): N 118.345 118.345 113.107 5.238 RESID 229 (T): C 172.612 172.612 174.290 -1.678 RESID 229 (T): CA 59.803 59.803 62.268 -2.465 RESID 229 (T): CB 70.192 70.192 69.265 0.927 RESID 229 (T): H 8.040 8.040 8.166 -0.126 RESID 230 (E): N 121.363 121.363 125.432 -4.069 RESID 230 (E): C 176.736 176.736 176.457 0.279 RESID 230 (E): CA 57.048 57.048 56.578 0.470 RESID 230 (E): CB 29.811 29.811 31.293 -1.482 RESID 230 (E): H 7.787 7.787 8.579 -0.792 RESID 231 (K): N 122.827 122.827 120.052 2.775 RESID 231 (K): C 177.532 177.532 177.239 0.293 RESID 231 (K): CA 56.806 56.806 56.742 0.064 RESID 231 (K): CB 32.285 32.285 33.007 -0.722 RESID 231 (K): H 8.340 8.340 7.687 0.653 RESID 232 (S): N 120.023 120.023 116.625 3.398 RESID 232 (S): C 175.224 175.224 175.252 -0.028 RESID 232 (S): CA 58.221 58.221 58.272 -0.051 RESID 232 (S): CB 63.872 63.872 62.107 1.765 RESID 232 (S): H 8.784 8.784 7.951 0.833 RESID 233 (I): N 123.262 123.262 120.523 2.739 RESID 233 (I): C 176.907 176.907 175.940 0.967 RESID 233 (I): CA 61.030 61.030 62.036 -1.006 RESID 233 (I): CB 38.409 38.409 38.235 0.174 RESID 233 (I): H 8.299 8.299 7.548 0.751 RESID 234 (E): N 124.479 124.479 116.699 7.780 RESID 234 (E): C 176.583 176.583 175.462 1.121 RESID 234 (E): CA 56.342 56.342 57.246 -0.904 RESID 234 (E): CB 30.060 30.060 28.205 1.855 RESID 234 (E): H 8.386 8.386 8.613 -0.227 RESID 235 (D): N 121.753 121.753 117.446 4.307 RESID 235 (D): C 176.217 176.217 175.618 0.599 RESID 235 (D): CA 54.345 54.345 54.106 0.239 RESID 235 (D): CB 41.157 41.157 41.526 -0.369 RESID 235 (D): H 8.365 8.365 8.314 0.051 RESID 236 (N): N 119.728 119.728 119.584 0.144 RESID 236 (N): C 173.890 173.890 174.115 -0.225 RESID 236 (N): CA 51.358 51.358 52.350 -0.992 RESID 236 (N): CB 38.745 38.745 38.514 0.231 RESID 236 (N): H 8.412 8.412 7.958 0.454 RESID 237 (P): C 177.574 177.574 176.129 1.445 RESID 237 (P): CA 63.402 63.402 62.951 0.451 RESID 237 (P): CB 31.773 31.773 31.046 0.727 RESID 238 (E): N 120.296 120.296 124.659 -4.363 RESID 238 (E): C 177.073 177.073 177.191 -0.118 RESID 238 (E): CA 56.671 56.671 58.577 -1.906 RESID 238 (E): CB 29.638 29.638 29.571 0.067 RESID 238 (E): H 8.400 8.400 8.404 -0.004 RESID 239 (I): N 121.545 121.545 119.300 2.245 RESID 239 (I): C 175.973 175.973 175.778 0.195 RESID 239 (I): CA 61.147 61.147 62.175 -1.028 RESID 239 (I): CB 38.523 38.523 38.409 0.114 RESID 239 (I): H 8.029 8.029 8.310 -0.281 N HA C CA CB H RESID 3 (A): -2.092 ----- 1.673 -0.682 1.209 -0.153 RESID 4 (A): 5.684 ----- 1.232 0.329 -0.685 0.462 RESID 5 (D): 2.842 ----- -0.180 0.980 0.383 0.079 RESID 6 (L): 0.125 ----- -0.448 -1.232 0.543 1.004 RESID 7 (E): 2.998 ----- 1.789 -0.704 -1.026 0.433 RESID 8 (L): -8.140 ----- 2.103 -0.881 2.042 0.018 RESID 9 (E): -3.589 ----- 0.003 1.279 1.365 0.273 RESID 10 (R): 3.975 ----- 0.882 2.216 -1.174 0.850 RESID 11 (A): -1.461 ----- 1.237 -0.217 2.333 1.071 RESID 12 (A): -3.910 ----- 1.290 0.124 1.812 0.041 RESID 13 (D): -0.729 ----- 0.717 0.734 -0.604 0.127 RESID 14 (V): -0.136 ----- -0.802 -0.160 -1.295 0.440 RESID 15 (K): -3.628 ----- -1.380 -1.489 -0.662 -1.008 RESID 16 (W): -7.252 ----- 0.704 -0.390 0.124 -0.092 RESID 17 (E): 6.303 ----- 2.255 -0.834 0.870 1.529 RESID 18 (D): 6.408 ----- 0.429 2.365 -0.067 0.854 RESID 19 (Q): 0.490 ----- 1.164 0.126 -2.535 1.070 RESID 20 (A): -0.185 ----- 0.446 -1.041 1.792 -0.395 RESID 21 (E): -4.308 ----- -0.858 2.132 -1.550 0.071 RESID 22 (I): 0.276 ----- 2.112 -0.342 0.807 -0.342 RESID 23 (S): -0.514 ----- 6.187 0.073 -1.238 -0.165 RESID 24 (G): 0.240 ----- 0.750 -0.761 ----- 0.076 RESID 25 (S): -6.559 ----- -1.972 -0.010 -0.045 -0.939 RESID 26 (S): -5.657 ----- -0.443 -2.088 -0.273 0.497 RESID 27 (P): ----- ----- -0.280 -1.879 -0.017 ----- RESID 28 (I): 1.935 ----- 1.610 1.856 0.902 0.450 RESID 29 (L): -2.744 ----- 0.341 -0.346 0.318 0.085 RESID 30 (S): -1.909 ----- ----- 0.441 -1.179 0.317 RESID 31 (I): -0.297 ----- 1.276 -1.668 1.333 0.240 RESID 32 (T): -5.902 ----- 0.014 -0.960 2.319 0.629 RESID 33 (I): -4.745 ----- 1.131 1.395 2.926 0.117 RESID 34 (S): -0.633 ----- 1.085 0.885 1.048 0.534 RESID 35 (E): -6.092 ----- -0.274 0.965 -0.572 -0.244 RESID 36 (D): -3.904 ----- 0.502 -1.897 -0.717 -0.509 RESID 37 (G): 0.732 ----- 1.456 1.995 ----- 0.096 RESID 38 (S): 2.226 ----- 1.582 2.856 -1.858 0.031 RESID 39 (M): 4.286 ----- 1.671 0.412 -1.802 0.648 RESID 40 (S): 0.011 ----- 1.289 0.579 0.484 -0.485 RESID 41 (I): 3.324 ----- 0.193 3.161 -0.611 0.373 RESID 42 (K): 3.611 ----- 1.198 -0.114 1.464 -0.026 RESID 46 (E): ----- ----- ----- ----- ----- -0.183 RESID 47 (E): -3.275 ----- 2.031 0.935 1.368 -0.278 RESID 48 (Q): -1.071 ----- 1.346 0.263 -0.923 0.469 RESID 49 (T): -2.802 ----- 2.988 2.043 -0.883 -0.054 RESID 50 (L): 2.733 ----- 3.621 0.913 -3.908 0.107 RESID 51 (G): -1.407 ----- 1.766 0.974 ----- -0.090 RESID 54 (G): ----- ----- 1.851 -0.133 ----- ----- RESID 55 (S): 1.711 ----- 0.118 0.482 0.137 0.013 RESID 56 (G): 2.394 ----- 0.838 0.560 ----- 0.072 RESID 59 (G): ----- ----- -1.442 -0.882 ----- ----- RESID 60 (E): -2.463 ----- 0.870 1.259 -0.065 0.250 RESID 61 (F): 4.815 ----- 0.290 -0.146 2.517 0.867 RESID 62 (A): 2.924 ----- 0.772 -0.016 1.186 -0.763 RESID 63 (G): 1.087 ----- -0.491 0.252 ----- -0.554 RESID 64 (V): -0.878 ----- 3.130 -0.001 1.600 0.250 RESID 65 (L): 4.071 ----- 2.474 0.869 -0.301 1.366 RESID 66 (W): -1.361 ----- 2.206 1.056 -0.092 0.249 RESID 67 (D): 4.377 ----- 1.120 0.363 -1.458 0.684 RESID 68 (V): 2.352 ----- 0.277 -1.206 0.819 -0.623 RESID 69 (P): ----- ----- 0.438 -1.702 -0.369 ----- RESID 70 (S): 2.601 ----- 0.332 0.152 0.491 0.486 RESID 73 (P): ----- ----- 1.084 0.515 -1.085 ----- RESID 74 (V): 0.587 ----- -0.111 -2.400 1.048 0.001 RESID 75 (G): 4.358 ----- 0.377 -0.524 ----- 0.211 RESID 76 (K): 4.629 ----- 1.597 -0.908 2.985 -0.074 RESID 77 (A): 4.212 ----- -0.344 0.078 0.023 0.498 RESID 81 (D): -2.892 ----- 2.744 3.133 -3.242 -0.536 RESID 82 (G): 2.734 ----- -0.615 -0.005 ----- 0.303 RESID 83 (A): -0.840 ----- 1.446 -0.561 -0.766 1.209 RESID 84 (Y): -0.830 ----- 0.418 0.523 -0.187 0.429 RESID 85 (R): -5.392 ----- 0.320 -0.312 1.237 0.461 RESID 86 (I): -5.567 ----- 0.539 0.058 0.144 0.339 RESID 87 (K): -0.913 ----- -0.129 -0.065 0.230 0.948 RESID 88 (Q): -1.408 ----- 1.813 -0.742 3.574 0.522 RESID 89 (K): 2.443 ----- 0.046 2.246 -1.103 1.020 RESID 90 (G): 4.332 ----- 0.765 -0.217 ----- -0.368 RESID 91 (I): -5.200 ----- 0.783 -3.862 1.789 -0.288 RESID 92 (L): -3.721 ----- 1.523 -0.761 -1.494 0.332 RESID 93 (G): 0.814 ----- 2.952 -0.619 ----- 0.364 RESID 94 (Y): -0.762 ----- 2.147 2.740 -1.034 0.635 RESID 95 (S): -2.207 ----- 1.675 0.174 -1.535 -0.539 RESID 96 (Q): 2.496 ----- ----- 0.879 -2.158 0.571 RESID 97 (I): 3.069 ----- 0.037 0.352 -1.963 0.128 RESID 98 (G): -0.366 ----- -0.469 0.464 ----- -0.219 RESID 99 (A): 2.671 ----- 0.432 -0.415 1.395 0.681 RESID 100 (G): -1.301 ----- 2.247 0.786 ----- 0.015 RESID 101 (V): -3.967 ----- 1.297 -1.757 0.533 0.287 RESID 102 (Y): 5.108 ----- 1.570 -0.273 -0.098 0.977 RESID 103 (K): 2.116 ----- 0.514 0.790 1.609 0.459 RESID 104 (E): 2.162 ----- 0.862 -1.018 -0.397 0.367 RESID 105 (G): 1.382 ----- 0.296 0.545 ----- 0.065 RESID 106 (T): 1.307 ----- -0.276 0.237 1.939 -0.148 RESID 107 (F): -2.066 ----- 0.220 1.340 -0.233 0.590 RESID 108 (H): 1.850 ----- 0.321 2.494 -0.965 0.251 RESID 109 (T): 1.505 ----- 1.134 0.955 -3.059 0.746 RESID 110 (M): -4.407 ----- 2.434 -1.022 0.331 -0.016 RESID 111 (W): -1.841 ----- 1.230 0.447 -3.649 -0.825 RESID 112 (H): -5.651 ----- -0.269 1.249 -0.127 0.819 RESID 113 (V): -0.565 ----- -0.603 0.586 -1.173 -0.766 RESID 114 (T): -10.633 ----- ----- 1.545 -0.456 -1.408 RESID 115 (R): -0.079 ----- -0.216 1.214 1.338 0.350 RESID 116 (G): -5.963 ----- 0.301 -0.007 ----- -1.087 RESID 117 (A): -0.385 ----- 2.542 2.082 -1.749 0.145 RESID 118 (V): 1.238 ----- -0.370 -5.305 -0.071 0.239 RESID 119 (L): -3.818 ----- 0.949 -0.268 0.702 -0.450 RESID 120 (M): -1.627 -0.743 ----- ----- -20.302 -0.098 RESID 121 (H): -0.659 ----- 0.219 0.665 0.299 0.303 RESID 122 (K): 2.625 ----- 1.510 -0.276 -1.165 0.102 RESID 123 (G): 1.740 ----- 0.296 0.649 ----- 0.081 RESID 124 (K): -1.396 ----- -0.216 -0.912 0.284 0.148 RESID 125 (R): -6.139 ----- 1.174 0.527 2.184 -0.350 RESID 126 (I): 4.083 ----- 1.617 1.275 1.753 1.076 RESID 127 (E): -3.603 ----- 0.850 1.895 -1.817 0.377 RESID 129 (S): ----- ----- -0.150 -0.581 1.038 ----- RESID 130 (W): 2.209 ----- -0.194 0.484 -2.594 -0.326 RESID 131 (A): -2.264 ----- 0.433 0.099 1.195 -0.534 RESID 132 (D): -6.091 ----- 1.058 0.356 2.079 -0.999 RESID 133 (V): 2.877 ----- 0.824 3.125 -0.310 0.091 RESID 134 (K): 1.878 ----- 1.697 1.075 -0.632 0.088 RESID 135 (K): -1.124 ----- 1.525 1.580 -0.444 -0.167 RESID 136 (D): -1.854 ----- 1.181 -0.866 -2.094 0.261 RESID 137 (L): -3.088 ----- 0.286 0.438 -0.257 -0.748 RESID 138 (I): -1.079 ----- -2.422 0.210 -0.640 -0.279 RESID 139 (S): 1.508 ----- 1.928 -0.265 0.905 1.000 RESID 140 (Y): -2.531 ----- 1.072 0.031 -0.823 0.708 RESID 141 (G): -3.748 ----- 0.210 1.004 ----- 0.101 RESID 142 (G): -0.141 ----- 0.611 -0.634 ----- 0.187 RESID 143 (G): -0.361 ----- -0.716 1.022 ----- 0.304 RESID 144 (W): -4.955 ----- 4.809 2.402 0.221 -0.057 RESID 145 (K): 2.777 ----- 4.825 -0.141 -0.101 4.367 RESID 146 (L): -4.248 ----- 2.193 0.534 -3.758 -2.482 RESID 147 (E): 4.890 ----- 2.319 -1.062 5.029 0.950 RESID 148 (G): 4.393 ----- 1.916 1.515 ----- -0.005 RESID 149 (E): 5.321 ----- 1.103 -0.428 -0.928 0.353 RESID 150 (W): 2.929 ----- 0.407 2.377 -2.672 1.126 RESID 151 (K): 4.583 ----- -0.663 -0.036 -2.200 -0.161 RESID 152 (E): -1.288 ----- 1.760 0.223 -0.961 -0.606 RESID 153 (G): 0.701 ----- 1.040 0.153 ----- -0.613 RESID 154 (E): -2.512 ----- 2.249 0.982 -0.638 -0.567 RESID 155 (E): ----- ----- 0.296 0.442 2.029 ----- RESID 156 (V): -12.517 ----- 1.692 -1.660 2.796 0.686 RESID 157 (Q): -8.508 ----- 1.695 1.190 -0.112 1.247 RESID 158 (V): -1.620 ----- 0.893 0.458 -2.184 -0.033 RESID 159 (L): 2.182 ----- -1.786 -0.562 -2.515 -0.478 RESID 160 (A): -5.708 ----- 1.656 1.343 -2.125 -0.991 RESID 161 (L): 2.515 ----- -0.510 -1.760 -1.749 -0.333 RESID 162 (E): -5.753 ----- 2.508 1.396 -0.524 0.107 RESID 163 (P): ----- ----- 1.412 -0.279 -0.073 ----- RESID 164 (G): 0.597 ----- 0.283 0.345 ----- 0.332 RESID 165 (K): -1.228 ----- 2.422 -0.253 0.127 -0.016 RESID 166 (N): -0.194 ----- 0.414 0.122 -1.803 0.400 RESID 167 (P): ----- ----- -0.752 0.457 -1.065 ----- RESID 168 (R): -0.306 ----- -2.171 0.870 0.768 -0.579 RESID 169 (A): -2.736 ----- 1.084 -1.217 1.097 -0.258 RESID 170 (V): -3.154 ----- -0.956 0.879 -0.366 -0.559 RESID 171 (Q): 3.014 ----- -0.892 -0.496 1.741 0.369 RESID 172 (T): 0.544 ----- -2.902 0.715 0.405 0.391 RESID 173 (K): 0.593 ----- -1.206 -1.952 -0.052 -0.583 RESID 174 (P): ----- ----- 2.353 ----- ----- ----- RESID 175 (G): -2.567 ----- 0.643 -0.226 ----- 0.379 RESID 176 (L): -0.376 ----- 1.063 -0.490 -0.575 0.102 RESID 177 (F): -2.608 ----- 0.750 -3.176 -0.862 1.025 RESID 178 (K): -5.203 ----- 1.318 -0.015 -1.156 0.728 RESID 179 (T): -3.970 ----- 2.642 -0.122 0.384 -0.374 RESID 180 (N): ----- ----- -0.717 -0.523 -1.530 ----- RESID 181 (A): 2.388 ----- -0.299 -0.713 -0.298 0.283 RESID 182 (G): 0.162 ----- 1.544 -0.104 ----- -0.048 RESID 183 (T): -6.744 ----- 1.102 -0.819 2.280 0.273 RESID 184 (I): -3.666 ----- -0.079 -0.249 1.772 0.540 RESID 185 (G): 0.250 ----- -0.062 2.559 ----- 0.461 RESID 186 (A): -4.282 ----- 0.898 -0.107 -2.125 -1.705 RESID 187 (V): -3.028 ----- 1.192 -2.502 -0.246 0.934 RESID 188 (S): 4.172 ----- 0.959 -2.221 0.038 1.023 RESID 189 (L): 0.204 ----- 0.921 -0.292 2.727 -0.679 RESID 190 (D): 4.868 ----- -0.644 -1.653 1.755 0.388 RESID 191 (F): -1.546 ----- 0.034 -0.707 0.119 -0.514 RESID 192 (S): -4.078 ----- ----- 1.116 1.142 1.941 RESID 194 (G): ----- ----- 2.070 0.302 ----- ----- RESID 195 (T): 2.521 ----- 0.205 3.239 -0.918 4.408 RESID 196 (S): 11.833 ----- -2.806 -0.702 5.426 3.894 RESID 197 (G): 0.332 ----- -1.360 -0.666 ----- 1.636 RESID 198 (S): -2.902 ----- ----- 2.929 -2.082 0.516 RESID 199 (P): ----- ----- -1.932 -0.031 0.158 ----- RESID 200 (I): -4.678 ----- 0.957 -0.569 -2.126 0.226 RESID 201 (I): -0.464 ----- 2.583 0.903 0.360 1.224 RESID 202 (D): 2.129 ----- 2.041 0.613 -1.153 0.464 RESID 203 (K): -6.231 ----- 1.676 -0.498 -0.506 -0.547 RESID 204 (K): -0.167 ----- 0.165 -1.085 -1.483 -0.037 RESID 205 (G): 3.591 ----- 0.797 1.003 ----- 0.660 RESID 206 (K): -3.351 ----- -0.101 -1.331 -1.528 0.653 RESID 207 (V): -3.359 ----- 1.892 -0.254 -2.658 0.408 RESID 208 (V): -4.567 ----- -1.064 -2.251 -3.089 0.478 RESID 209 (G): -1.843 ----- -2.232 -1.020 ----- -0.620 RESID 210 (L): -4.677 ----- 1.639 0.208 -2.090 0.967 RESID 211 (Y): -0.819 ----- -0.456 -0.188 2.954 0.569 RESID 212 (G): -3.003 ----- 0.097 2.332 ----- -0.024 RESID 213 (N): 4.881 ----- -0.054 0.760 2.346 1.301 RESID 214 (G): 2.760 ----- 0.130 1.352 ----- -0.246 RESID 215 (V): -4.905 ----- -1.099 -1.940 0.197 0.012 RESID 216 (V): -0.072 ----- 2.761 -1.871 1.512 -0.485 RESID 217 (T): -4.006 ----- 4.059 1.144 -0.448 0.369 RESID 219 (S): 0.732 ----- 1.318 -0.598 0.611 -0.413 RESID 220 (G): 5.878 ----- 0.972 -0.303 ----- 0.443 RESID 221 (A): -1.123 ----- 0.258 0.369 -1.645 -0.659 RESID 222 (Y): -0.462 ----- -0.343 -1.301 2.362 -0.960 RESID 223 (V): -1.181 ----- -0.028 -1.237 -0.041 -0.924 RESID 224 (S): -5.790 ----- 2.819 -1.025 -0.278 0.408 RESID 225 (A): 5.137 ----- 3.535 1.390 -1.052 1.150 RESID 226 (I): 4.268 ----- -0.030 1.699 -3.809 0.024 RESID 227 (A): -1.338 ----- -1.148 2.168 1.795 -1.127 RESID 228 (Q): 0.640 ----- -1.560 -0.329 2.485 0.201 RESID 229 (T): 5.238 ----- -1.678 -2.465 0.927 -0.126 RESID 230 (E): -4.069 ----- 0.279 0.470 -1.482 -0.792 RESID 231 (K): 2.775 ----- 0.293 0.064 -0.722 0.653 RESID 232 (S): 3.398 ----- -0.028 -0.051 1.765 0.833 RESID 233 (I): 2.739 ----- 0.967 -1.006 0.174 0.751 RESID 234 (E): 7.780 ----- 1.121 -0.904 1.855 -0.227 RESID 235 (D): 4.307 ----- 0.599 0.239 -0.369 0.051 RESID 236 (N): 0.144 ----- -0.225 -0.992 0.231 0.454 RESID 237 (P): ----- ----- 1.445 0.451 0.727 ----- RESID 238 (E): -4.363 ----- -0.118 -1.906 0.067 -0.004 RESID 239 (I): 2.245 ----- 0.195 -1.028 0.114 -0.281 DATA CS_STAT_INFO N RMS: 3.670 ppm Count: 207 Average Difference: 0.432 +/- 3.654 ppm DATA CS_STAT_INFO HA RMS: 0.743 ppm Count: 1 Average Difference: 0.743 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.512 ppm Count: 216 Average Difference: -0.740 +/- 1.322 ppm DATA CS_STAT_INFO CA RMS: 1.285 ppm Count: 220 Average Difference: -0.098 +/- 1.284 ppm DATA CS_STAT_INFO CB RMS: 2.171 ppm Count: 189 Average Difference: 0.159 +/- 2.171 ppm DATA CS_STAT_INFO HN RMS: 0.808 ppm Count: 208 Average Difference: -0.197 +/- 0.786 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): C 174.818 174.818 174.151 0.667 RESID 2 (S): CA 58.418 58.418 57.679 0.739 RESID 2 (S): CB 64.052 64.052 63.964 0.088 RESID 3 (A): N 125.940 125.940 126.087 -0.147 RESID 3 (A): C 177.844 177.844 175.554 2.290 RESID 3 (A): CA 52.489 52.489 52.949 -0.460 RESID 3 (A): CB 19.149 19.149 19.453 -0.304 RESID 3 (A): H 8.433 8.433 8.245 0.188 RESID 4 (A): N 123.556 123.556 120.065 3.491 RESID 4 (A): C 177.920 177.920 175.702 2.218 RESID 4 (A): CA 52.100 52.100 52.081 0.019 RESID 4 (A): CB 19.383 19.383 20.308 -0.925 RESID 4 (A): H 8.263 8.263 8.210 0.053 RESID 5 (D): N 120.523 120.523 120.014 0.509 RESID 5 (D): C 176.127 176.127 174.293 1.834 RESID 5 (D): CA 54.679 54.679 54.205 0.474 RESID 5 (D): CB 41.618 41.618 41.223 0.395 RESID 5 (D): H 8.261 8.261 8.106 0.155 RESID 6 (L): N 121.097 121.097 123.594 -2.497 RESID 6 (L): C 176.291 176.291 175.706 0.585 RESID 6 (L): CA 54.140 54.140 54.171 -0.031 RESID 6 (L): CB 43.298 43.298 43.428 -0.130 RESID 6 (L): H 8.283 8.283 8.126 0.157 RESID 7 (E): N 121.518 121.518 124.425 -2.907 RESID 7 (E): C 176.537 176.537 175.598 0.939 RESID 7 (E): CA 54.411 54.411 55.002 -0.591 RESID 7 (E): CB 33.355 33.355 32.092 1.263 RESID 7 (E): H 9.137 9.137 8.675 0.462 RESID 8 (L): N 117.214 117.214 126.889 -9.675 RESID 8 (L): C 178.166 178.166 176.780 1.386 RESID 8 (L): CA 53.556 53.556 54.657 -1.101 RESID 8 (L): CB 44.193 44.193 41.457 2.736 RESID 8 (L): H 8.295 8.295 8.078 0.217 RESID 9 (E): N 120.924 120.924 124.643 -3.719 RESID 9 (E): C 175.277 175.277 175.340 -0.063 RESID 9 (E): CA 55.153 55.153 54.841 0.312 RESID 9 (E): CB 34.328 34.328 31.746 2.582 RESID 9 (E): H 8.667 8.667 8.595 0.072 RESID 10 (R): N 132.313 132.313 124.888 7.425 RESID 10 (R): C 175.970 175.970 175.564 0.406 RESID 10 (R): CA 59.205 59.205 56.883 2.322 RESID 10 (R): CB 28.592 28.592 29.706 -1.113 RESID 10 (R): H 9.451 9.451 8.943 0.508 RESID 11 (A): N 126.988 126.988 125.247 1.741 RESID 11 (A): C 177.051 177.051 175.244 1.807 RESID 11 (A): CA 52.299 52.299 51.801 0.498 RESID 11 (A): CB 23.608 23.608 21.962 1.645 RESID 11 (A): H 9.053 9.053 8.433 0.620 RESID 12 (A): N 116.145 116.145 118.974 -2.829 RESID 12 (A): C 175.963 175.963 174.339 1.624 RESID 12 (A): CA 51.944 51.944 51.620 0.324 RESID 12 (A): CB 22.415 22.415 21.208 1.207 RESID 12 (A): H 7.662 7.662 7.711 -0.049 RESID 13 (D): N 119.698 119.698 119.381 0.317 RESID 13 (D): C 176.304 176.304 175.863 0.441 RESID 13 (D): CA 54.141 54.141 52.510 1.631 RESID 13 (D): CB 41.541 41.541 42.922 -1.381 RESID 13 (D): H 8.554 8.554 8.399 0.155 RESID 14 (V): N 121.604 121.604 121.895 -0.291 RESID 14 (V): C 174.782 174.782 175.601 -0.819 RESID 14 (V): CA 63.357 63.357 63.742 -0.385 RESID 14 (V): CB 29.899 29.899 31.006 -1.107 RESID 14 (V): H 8.957 8.957 8.571 0.386 RESID 15 (K): N 124.201 124.201 127.798 -3.597 RESID 15 (K): C 173.508 173.508 174.793 -1.285 RESID 15 (K): CA 54.779 54.779 55.536 -0.757 RESID 15 (K): CB 34.011 34.011 35.279 -1.268 RESID 15 (K): H 6.963 6.963 8.036 -1.073 RESID 16 (W): N 123.000 123.000 126.977 -3.977 RESID 16 (W): C 176.334 176.334 176.020 0.314 RESID 16 (W): CA 57.322 57.322 56.255 1.067 RESID 16 (W): CB 29.141 29.141 29.148 -0.007 RESID 16 (W): H 8.820 8.820 8.555 0.265 RESID 17 (E): N 132.074 132.074 127.696 4.378 RESID 17 (E): C 176.750 176.750 176.210 0.540 RESID 17 (E): CA 54.573 54.573 56.037 -1.464 RESID 17 (E): CB 30.077 30.077 31.242 -1.165 RESID 17 (E): H 9.214 9.214 8.472 0.742 RESID 18 (D): N 126.592 126.592 121.900 4.692 RESID 18 (D): C 177.312 177.312 176.222 1.090 RESID 18 (D): CA 56.970 56.970 54.807 2.163 RESID 18 (D): CB 41.184 41.184 40.714 0.470 RESID 18 (D): H 8.734 8.734 8.381 0.353 RESID 19 (Q): N 117.887 117.887 118.755 -0.868 RESID 19 (Q): C 175.210 175.210 174.726 0.484 RESID 19 (Q): CA 55.079 55.079 54.373 0.706 RESID 19 (Q): CB 27.577 27.577 26.334 1.244 RESID 19 (Q): H 8.751 8.751 8.190 0.561 RESID 20 (A): N 123.133 123.133 123.500 -0.367 RESID 20 (A): C 177.872 177.872 177.012 0.860 RESID 20 (A): CA 51.939 51.939 52.526 -0.587 RESID 20 (A): CB 20.176 20.176 18.979 1.197 RESID 20 (A): H 7.358 7.358 7.442 -0.084 RESID 21 (E): N 121.158 121.158 125.387 -4.229 RESID 21 (E): C 174.814 174.814 175.550 -0.736 RESID 21 (E): CA 56.439 56.439 54.408 2.031 RESID 21 (E): CB 30.540 30.540 31.762 -1.222 RESID 21 (E): H 8.068 8.068 8.325 -0.257 RESID 22 (I): N 123.532 123.532 127.320 -3.788 RESID 22 (I): C 177.749 177.749 176.515 1.234 RESID 22 (I): CA 59.762 59.762 60.909 -1.147 RESID 22 (I): CB 38.823 38.823 36.660 2.163 RESID 22 (I): H 8.253 8.253 8.787 -0.534 RESID 23 (S): N 120.415 120.415 122.313 -1.898 RESID 23 (S): C 178.931 178.931 173.294 5.637 RESID 23 (S): CA 57.297 57.297 57.678 -0.381 RESID 23 (S): CB 65.028 65.028 66.104 -1.076 RESID 23 (S): H 8.826 8.826 8.971 -0.145 RESID 24 (G): N 109.637 109.637 108.292 1.345 RESID 24 (G): C 173.968 173.968 174.518 -0.550 RESID 24 (G): CA 44.986 44.986 45.118 -0.132 RESID 24 (G): H 8.344 8.344 8.421 -0.077 RESID 25 (S): N 114.322 114.322 117.333 -3.011 RESID 25 (S): C 173.083 173.083 175.281 -2.198 RESID 25 (S): CA 57.817 57.817 60.679 -2.862 RESID 25 (S): CB 64.378 64.378 63.556 0.822 RESID 25 (S): H 7.512 7.512 8.079 -0.567 RESID 26 (S): N 112.681 112.681 117.411 -4.730 RESID 26 (S): C 172.520 172.520 172.717 -0.197 RESID 26 (S): CA 54.532 54.532 57.003 -2.471 RESID 26 (S): CB 63.513 63.513 63.808 -0.295 RESID 26 (S): H 8.390 8.390 7.572 0.818 RESID 27 (P): C 175.326 175.326 176.187 -0.861 RESID 27 (P): CA 62.891 62.891 61.988 0.903 RESID 27 (P): CB 32.122 32.122 32.683 -0.561 RESID 28 (I): N 117.805 117.805 119.051 -1.246 RESID 28 (I): C 176.830 176.830 176.099 0.731 RESID 28 (I): CA 60.928 60.928 60.452 0.476 RESID 28 (I): CB 38.464 38.464 36.862 1.602 RESID 28 (I): H 8.068 8.068 8.181 -0.113 RESID 29 (L): N 126.813 126.813 127.904 -1.091 RESID 29 (L): C 176.201 176.201 175.392 0.809 RESID 29 (L): CA 53.655 53.655 53.827 -0.172 RESID 29 (L): CB 46.154 46.154 47.069 -0.915 RESID 29 (L): H 8.740 8.740 8.075 0.665 RESID 30 (S): N 118.818 118.818 115.352 3.466 RESID 30 (S): CA 58.364 58.364 57.697 0.667 RESID 30 (S): CB 63.522 63.522 64.728 -1.206 RESID 30 (S): H 8.920 8.920 8.433 0.487 RESID 31 (I): N 119.416 119.416 123.751 -4.335 RESID 31 (I): C 176.112 176.112 174.537 1.575 RESID 31 (I): CA 58.478 58.478 58.914 -0.437 RESID 31 (I): CB 42.961 42.961 41.709 1.252 RESID 31 (I): H 8.291 8.291 7.998 0.293 RESID 32 (T): N 115.858 115.858 118.860 -3.002 RESID 32 (T): C 173.764 173.764 173.783 -0.019 RESID 32 (T): CA 60.786 60.786 61.024 -0.238 RESID 32 (T): CB 70.836 70.836 68.800 2.036 RESID 32 (T): H 8.908 8.908 8.258 0.650 RESID 33 (I): N 124.516 124.516 127.727 -3.211 RESID 33 (I): C 177.171 177.171 174.653 2.518 RESID 33 (I): CA 61.153 61.153 60.155 0.998 RESID 33 (I): CB 39.260 39.260 38.969 0.291 RESID 33 (I): H 8.623 8.623 8.424 0.199 RESID 34 (S): N 123.627 123.627 123.812 -0.185 RESID 34 (S): C 176.264 176.264 175.585 0.679 RESID 34 (S): CA 58.294 58.294 57.108 1.186 RESID 34 (S): CB 64.470 64.470 64.025 0.445 RESID 34 (S): H 8.832 8.832 8.253 0.579 RESID 35 (E): N 119.589 119.589 129.526 -9.937 RESID 35 (E): C 176.550 176.550 177.580 -1.030 RESID 35 (E): CA 59.132 59.132 58.902 0.230 RESID 35 (E): CB 28.634 28.634 29.648 -1.014 RESID 35 (E): H 8.838 8.838 9.166 -0.328 RESID 36 (D): N 114.406 114.406 118.203 -3.797 RESID 36 (D): C 177.064 177.064 177.216 -0.152 RESID 36 (D): CA 52.677 52.677 55.391 -2.714 RESID 36 (D): CB 39.890 39.890 41.287 -1.397 RESID 36 (D): H 7.709 7.709 7.933 -0.224 RESID 37 (G): N 107.447 107.447 105.141 2.306 RESID 37 (G): C 175.396 175.396 173.502 1.894 RESID 37 (G): CA 46.784 46.784 44.508 2.276 RESID 37 (G): H 8.064 8.064 7.832 0.232 RESID 38 (S): N 116.895 116.895 115.658 1.237 RESID 38 (S): C 174.769 174.769 173.006 1.763 RESID 38 (S): CA 58.731 58.731 56.445 2.286 RESID 38 (S): CB 63.539 63.539 64.855 -1.316 RESID 38 (S): H 8.033 8.033 8.018 0.015 RESID 39 (M): N 125.939 125.939 119.033 6.906 RESID 39 (M): C 176.098 176.098 174.136 1.962 RESID 39 (M): CA 55.144 55.144 54.648 0.496 RESID 39 (M): CB 34.528 34.528 36.523 -1.995 RESID 39 (M): H 9.170 9.170 8.511 0.659 RESID 40 (S): N 114.565 114.565 115.944 -1.379 RESID 40 (S): C 173.430 173.430 172.522 0.908 RESID 40 (S): CA 57.071 57.071 56.975 0.096 RESID 40 (S): CB 65.778 65.778 65.887 -0.109 RESID 40 (S): H 8.443 8.443 8.730 -0.287 RESID 41 (I): N 124.144 124.144 121.656 2.488 RESID 41 (I): C 177.097 177.097 176.743 0.354 RESID 41 (I): CA 62.405 62.405 60.674 1.731 RESID 41 (I): CB 37.829 37.829 38.203 -0.374 RESID 41 (I): H 8.910 8.910 8.500 0.410 RESID 42 (K): N 129.562 129.562 128.145 1.417 RESID 42 (K): C 176.844 176.844 175.645 1.199 RESID 42 (K): CA 57.101 57.101 56.944 0.157 RESID 42 (K): CB 32.713 32.713 30.816 1.897 RESID 42 (K): H 8.661 8.661 8.386 0.275 RESID 46 (E): H 8.296 8.296 8.300 -0.004 RESID 47 (E): N 122.151 122.151 122.546 -0.395 RESID 47 (E): C 177.260 177.260 175.772 1.488 RESID 47 (E): CA 56.772 56.772 56.023 0.749 RESID 47 (E): CB 29.912 29.912 30.771 -0.859 RESID 47 (E): H 8.471 8.471 8.726 -0.255 RESID 48 (Q): N 121.644 121.644 114.699 6.945 RESID 48 (Q): C 176.917 176.917 174.217 2.700 RESID 48 (Q): CA 55.839 55.839 55.048 0.791 RESID 48 (Q): CB 29.274 29.274 29.855 -0.581 RESID 48 (Q): H 8.486 8.486 8.632 -0.146 RESID 49 (T): N 115.991 115.991 115.129 0.862 RESID 49 (T): C 175.373 175.373 172.817 2.556 RESID 49 (T): CA 61.987 61.987 60.701 1.286 RESID 49 (T): CB 69.915 69.915 69.449 0.466 RESID 49 (T): H 8.271 8.271 8.429 -0.158 RESID 50 (L): N 124.864 124.864 129.102 -4.238 RESID 50 (L): C 178.744 178.744 174.405 4.339 RESID 50 (L): CA 55.600 55.600 55.088 0.512 RESID 50 (L): CB 41.789 41.789 43.555 -1.766 RESID 50 (L): H 8.387 8.387 8.496 -0.109 RESID 51 (G): N 109.791 109.791 108.156 1.635 RESID 51 (G): C 175.578 175.578 172.187 3.391 RESID 51 (G): CA 45.461 45.461 45.859 -0.398 RESID 51 (G): H 8.442 8.442 7.761 0.681 RESID 54 (G): C 175.240 175.240 173.456 1.784 RESID 54 (G): CA 44.919 44.919 45.107 -0.188 RESID 55 (S): N 115.566 115.566 115.773 -0.207 RESID 55 (S): C 176.034 176.034 175.691 0.343 RESID 55 (S): CA 58.579 58.579 58.125 0.454 RESID 55 (S): CB 63.944 63.944 63.209 0.735 RESID 55 (S): H 8.364 8.364 8.374 -0.010 RESID 56 (G): N 110.809 110.809 110.359 0.450 RESID 56 (G): C 175.569 175.569 175.103 0.466 RESID 56 (G): CA 45.599 45.599 45.209 0.390 RESID 56 (G): H 8.533 8.533 8.126 0.407 RESID 59 (G): C 174.320 174.320 174.103 0.217 RESID 59 (G): CA 45.298 45.298 45.108 0.190 RESID 60 (E): N 121.154 121.154 126.162 -5.008 RESID 60 (E): C 177.130 177.130 176.905 0.225 RESID 60 (E): CA 56.817 56.817 57.926 -1.109 RESID 60 (E): CB 29.884 29.884 30.109 -0.225 RESID 60 (E): H 8.309 8.309 7.945 0.364 RESID 61 (F): N 120.679 120.679 121.542 -0.863 RESID 61 (F): C 176.283 176.283 174.960 1.323 RESID 61 (F): CA 57.649 57.649 57.830 -0.181 RESID 61 (F): CB 39.121 39.121 38.917 0.203 RESID 61 (F): H 8.336 8.336 7.954 0.382 RESID 62 (A): N 126.042 126.042 129.666 -3.624 RESID 62 (A): C 178.416 178.416 176.124 2.292 RESID 62 (A): CA 52.718 52.718 51.844 0.874 RESID 62 (A): CB 19.000 19.000 18.563 0.437 RESID 62 (A): H 8.117 8.117 8.143 -0.026 RESID 63 (G): N 107.177 107.177 107.167 0.010 RESID 63 (G): C 174.354 174.354 174.951 -0.597 RESID 63 (G): CA 45.255 45.255 44.578 0.677 RESID 63 (G): H 7.633 7.633 8.365 -0.732 RESID 64 (V): N 119.038 119.038 121.891 -2.853 RESID 64 (V): C 176.436 176.436 175.339 1.097 RESID 64 (V): CA 62.228 62.228 61.671 0.557 RESID 64 (V): CB 32.332 32.332 30.940 1.392 RESID 64 (V): H 7.828 7.828 7.904 -0.076 RESID 65 (L): N 125.286 125.286 118.877 6.409 RESID 65 (L): C 177.003 177.003 174.771 2.232 RESID 65 (L): CA 54.757 54.757 54.834 -0.077 RESID 65 (L): CB 41.759 41.759 41.719 0.040 RESID 65 (L): H 8.108 8.108 7.451 0.657 RESID 66 (W): N 121.659 121.659 125.428 -3.769 RESID 66 (W): C 176.126 176.126 176.187 -0.061 RESID 66 (W): CA 56.961 56.961 56.639 0.322 RESID 66 (W): CB 29.776 29.776 30.572 -0.796 RESID 66 (W): H 7.952 7.952 8.449 -0.497 RESID 67 (D): N 121.666 121.666 123.272 -1.606 RESID 67 (D): C 176.127 176.127 175.238 0.889 RESID 67 (D): CA 54.200 54.200 53.612 0.588 RESID 67 (D): CB 41.457 41.457 39.426 2.031 RESID 67 (D): H 8.266 8.266 8.931 -0.665 RESID 68 (V): N 121.036 121.036 119.800 1.236 RESID 68 (V): C 175.255 175.255 175.369 -0.114 RESID 68 (V): CA 59.916 59.916 58.798 1.118 RESID 68 (V): CB 32.229 32.229 32.245 -0.016 RESID 68 (V): H 7.954 7.954 7.736 0.218 RESID 69 (P): C 177.494 177.494 177.235 0.259 RESID 69 (P): CA 63.246 63.246 64.213 -0.967 RESID 69 (P): CB 31.634 31.634 32.411 -0.777 RESID 70 (S): N 117.420 117.420 116.313 1.107 RESID 70 (S): C 172.881 172.881 172.950 -0.069 RESID 70 (S): CA 56.807 56.807 55.994 0.813 RESID 70 (S): CB 63.403 63.403 63.376 0.027 RESID 70 (S): H 8.402 8.402 7.893 0.509 RESID 73 (P): C 177.762 177.762 176.331 1.431 RESID 73 (P): CA 63.000 63.000 62.882 0.118 RESID 73 (P): CB 31.595 31.595 31.806 -0.211 RESID 74 (V): N 119.837 119.837 121.997 -2.160 RESID 74 (V): C 177.459 177.459 174.989 2.470 RESID 74 (V): CA 62.384 62.384 63.467 -1.083 RESID 74 (V): CB 32.410 32.410 30.656 1.754 RESID 74 (V): H 8.187 8.187 8.453 -0.266 RESID 75 (G): N 112.072 112.072 110.617 1.455 RESID 75 (G): C 174.507 174.507 173.622 0.885 RESID 75 (G): CA 45.145 45.145 44.592 0.553 RESID 75 (G): H 8.430 8.430 7.845 0.585 RESID 76 (K): N 121.004 121.004 121.024 -0.020 RESID 76 (K): C 177.041 177.041 176.833 0.208 RESID 76 (K): CA 56.142 56.142 56.548 -0.406 RESID 76 (K): CB 32.895 32.895 33.047 -0.152 RESID 76 (K): H 8.207 8.207 8.306 -0.099 RESID 77 (A): N 124.982 124.982 123.763 1.219 RESID 77 (A): C 178.111 178.111 177.365 0.746 RESID 77 (A): CA 52.860 52.860 51.366 1.494 RESID 77 (A): CB 18.986 18.986 20.318 -1.332 RESID 77 (A): H 8.431 8.431 7.717 0.714 RESID 81 (D): N 119.416 119.416 120.511 -1.095 RESID 81 (D): C 177.906 177.906 175.926 1.980 RESID 81 (D): CA 55.828 55.828 54.184 1.644 RESID 81 (D): CB 40.359 40.359 41.446 -1.087 RESID 81 (D): H 7.783 7.783 8.604 -0.821 RESID 82 (G): N 107.560 107.560 107.283 0.277 RESID 82 (G): C 172.007 172.007 172.206 -0.199 RESID 82 (G): CA 45.403 45.403 45.549 -0.146 RESID 82 (G): H 8.798 8.798 8.414 0.384 RESID 83 (A): N 122.533 122.533 122.936 -0.403 RESID 83 (A): C 177.344 177.344 175.950 1.394 RESID 83 (A): CA 50.920 50.920 50.946 -0.026 RESID 83 (A): CB 19.604 19.604 20.139 -0.535 RESID 83 (A): H 9.377 9.377 8.016 1.361 RESID 84 (Y): N 122.717 122.717 125.025 -2.308 RESID 84 (Y): C 175.579 175.579 175.200 0.379 RESID 84 (Y): CA 57.131 57.131 56.918 0.213 RESID 84 (Y): CB 42.788 42.788 41.783 1.004 RESID 84 (Y): H 9.506 9.506 9.070 0.436 RESID 85 (R): N 116.594 116.594 121.506 -4.912 RESID 85 (R): C 175.587 175.587 175.018 0.569 RESID 85 (R): CA 55.330 55.330 55.248 0.082 RESID 85 (R): CB 32.676 32.676 30.799 1.877 RESID 85 (R): H 9.170 9.170 9.140 0.030 RESID 86 (I): N 121.076 121.076 124.943 -3.867 RESID 86 (I): C 176.096 176.096 175.106 0.990 RESID 86 (I): CA 61.131 61.131 61.458 -0.327 RESID 86 (I): CB 38.654 38.654 38.439 0.215 RESID 86 (I): H 8.816 8.816 8.648 0.168 RESID 87 (K): N 126.301 126.301 128.516 -2.215 RESID 87 (K): C 174.688 174.688 174.378 0.310 RESID 87 (K): CA 54.547 54.547 53.878 0.669 RESID 87 (K): CB 35.732 35.732 36.138 -0.406 RESID 87 (K): H 9.562 9.562 8.422 1.140 RESID 88 (Q): N 121.343 121.343 126.688 -5.345 RESID 88 (Q): C 176.135 176.135 174.631 1.504 RESID 88 (Q): CA 54.389 54.389 55.621 -1.232 RESID 88 (Q): CB 32.781 32.781 29.102 3.679 RESID 88 (Q): H 9.180 9.180 8.596 0.584 RESID 89 (K): N 131.180 131.180 129.421 1.759 RESID 89 (K): C 176.300 176.300 175.552 0.748 RESID 89 (K): CA 57.509 57.509 55.332 2.177 RESID 89 (K): CB 32.282 32.282 33.769 -1.487 RESID 89 (K): H 9.184 9.184 8.290 0.894 RESID 90 (G): N 115.574 115.574 112.223 3.351 RESID 90 (G): C 175.100 175.100 175.007 0.093 RESID 90 (G): CA 44.353 44.353 43.594 0.759 RESID 90 (G): H 7.976 7.976 8.318 -0.342 RESID 91 (I): N 120.578 120.578 123.195 -2.617 RESID 91 (I): C 176.607 176.607 176.687 -0.080 RESID 91 (I): CA 58.446 58.446 63.175 -4.729 RESID 91 (I): CB 37.677 37.677 37.640 0.037 RESID 91 (I): H 8.412 8.412 8.743 -0.331 RESID 92 (L): N 118.690 118.690 115.436 3.254 RESID 92 (L): C 177.453 177.453 176.660 0.793 RESID 92 (L): CA 54.556 54.556 53.949 0.607 RESID 92 (L): CB 41.478 41.478 41.974 -0.496 RESID 92 (L): H 8.300 8.300 7.694 0.606 RESID 93 (G): N 107.203 107.203 106.263 0.940 RESID 93 (G): C 174.004 174.004 171.079 2.925 RESID 93 (G): CA 44.548 44.548 45.375 -0.827 RESID 93 (G): H 7.405 7.405 7.031 0.374 RESID 94 (Y): N 120.715 120.715 119.125 1.590 RESID 94 (Y): C 177.338 177.338 174.550 2.788 RESID 94 (Y): CA 58.629 58.629 56.532 2.097 RESID 94 (Y): CB 40.670 40.670 41.895 -1.225 RESID 94 (Y): H 8.964 8.964 8.385 0.579 RESID 95 (S): N 115.389 115.389 116.981 -1.592 RESID 95 (S): C 174.208 174.208 172.772 1.436 RESID 95 (S): CA 57.526 57.526 56.829 0.697 RESID 95 (S): CB 65.490 65.490 67.236 -1.746 RESID 95 (S): H 8.603 8.603 8.891 -0.288 RESID 96 (Q): N 125.159 125.159 119.783 5.376 RESID 96 (Q): CA 56.214 56.214 55.644 0.570 RESID 96 (Q): CB 28.207 28.207 30.066 -1.859 RESID 96 (Q): H 9.368 9.368 8.644 0.724 RESID 97 (I): N 119.920 119.920 118.583 1.337 RESID 97 (I): C 175.406 175.406 175.756 -0.350 RESID 97 (I): CA 60.743 60.743 61.213 -0.470 RESID 97 (I): CB 38.883 38.883 40.270 -1.387 RESID 97 (I): H 8.646 8.646 8.405 0.241 RESID 98 (G): N 107.772 107.772 106.259 1.513 RESID 98 (G): C 171.754 171.754 172.232 -0.478 RESID 98 (G): CA 46.304 46.304 45.707 0.597 RESID 98 (G): H 7.696 7.696 7.955 -0.259 RESID 99 (A): N 123.594 123.594 121.168 2.426 RESID 99 (A): C 176.061 176.061 175.429 0.632 RESID 99 (A): CA 50.975 50.975 51.573 -0.598 RESID 99 (A): CB 23.502 23.502 21.981 1.521 RESID 99 (A): H 9.138 9.138 8.293 0.845 RESID 100 (G): N 104.159 104.159 105.051 -0.892 RESID 100 (G): C 173.928 173.928 171.524 2.404 RESID 100 (G): CA 46.905 46.905 45.819 1.086 RESID 100 (G): H 8.789 8.789 8.825 -0.036 RESID 101 (V): N 115.725 115.725 119.196 -3.471 RESID 101 (V): C 175.575 175.575 174.129 1.446 RESID 101 (V): CA 59.960 59.960 61.114 -1.153 RESID 101 (V): CB 36.539 36.539 34.812 1.727 RESID 101 (V): H 8.390 8.390 8.114 0.276 RESID 102 (Y): N 134.432 134.432 129.393 5.039 RESID 102 (Y): C 175.713 175.713 174.349 1.364 RESID 102 (Y): CA 57.449 57.449 58.201 -0.752 RESID 102 (Y): CB 41.243 41.243 41.293 -0.050 RESID 102 (Y): H 10.090 10.090 9.115 0.975 RESID 103 (K): N 127.768 127.768 124.995 2.773 RESID 103 (K): C 175.474 175.474 175.274 0.200 RESID 103 (K): CA 56.447 56.447 54.907 1.540 RESID 103 (K): CB 36.408 36.408 34.431 1.977 RESID 103 (K): H 8.975 8.975 8.016 0.959 RESID 104 (E): N 126.073 126.073 122.008 4.065 RESID 104 (E): C 177.314 177.314 175.557 1.757 RESID 104 (E): CA 56.763 56.763 59.222 -2.459 RESID 104 (E): CB 27.964 27.964 28.809 -0.845 RESID 104 (E): H 9.303 9.303 8.835 0.468 RESID 105 (G): N 104.651 104.651 105.664 -1.013 RESID 105 (G): C 174.420 174.420 172.598 1.822 RESID 105 (G): CA 45.847 45.847 44.950 0.897 RESID 105 (G): H 8.586 8.586 8.047 0.539 RESID 106 (T): N 117.019 117.019 115.627 1.392 RESID 106 (T): C 172.846 172.846 171.799 1.047 RESID 106 (T): CA 60.955 60.955 60.740 0.215 RESID 106 (T): CB 71.878 71.878 70.983 0.895 RESID 106 (T): H 7.478 7.478 7.493 -0.015 RESID 107 (F): N 126.127 126.127 129.843 -3.716 RESID 107 (F): C 173.267 173.267 173.710 -0.443 RESID 107 (F): CA 57.375 57.375 56.185 1.190 RESID 107 (F): CB 40.046 40.046 40.311 -0.265 RESID 107 (F): H 9.007 9.007 8.797 0.210 RESID 108 (H): N 126.799 126.799 126.143 0.656 RESID 108 (H): C 174.178 174.178 174.001 0.177 RESID 108 (H): CA 55.778 55.778 54.119 1.659 RESID 108 (H): CB 30.587 30.587 30.871 -0.284 RESID 108 (H): H 7.972 7.972 7.825 0.147 RESID 109 (T): N 116.641 116.641 116.312 0.329 RESID 109 (T): C 173.754 173.754 173.048 0.706 RESID 109 (T): CA 60.602 60.602 59.451 1.151 RESID 109 (T): CB 67.918 67.918 71.128 -3.210 RESID 109 (T): H 8.946 8.946 8.963 -0.017 RESID 110 (M): N 116.709 116.709 121.037 -4.328 RESID 110 (M): C 177.998 177.998 176.510 1.488 RESID 110 (M): CA 55.200 55.200 56.611 -1.411 RESID 110 (M): CB 33.671 33.671 33.967 -0.296 RESID 110 (M): H 8.638 8.638 8.389 0.249 RESID 111 (W): N 125.294 125.294 127.168 -1.874 RESID 111 (W): C 178.725 178.725 177.309 1.416 RESID 111 (W): CA 61.379 61.379 61.295 0.084 RESID 111 (W): CB 27.279 27.279 30.675 -3.396 RESID 111 (W): H 7.426 7.426 8.430 -1.004 RESID 112 (H): N 111.409 111.409 117.396 -5.987 RESID 112 (H): C 175.936 175.936 176.134 -0.198 RESID 112 (H): CA 58.899 58.899 56.733 2.166 RESID 112 (H): CB 28.972 28.972 29.388 -0.416 RESID 112 (H): H 9.145 9.145 8.325 0.820 RESID 113 (V): N 119.200 119.200 115.632 3.568 RESID 113 (V): C 176.295 176.295 176.041 0.254 RESID 113 (V): CA 65.278 65.278 64.824 0.454 RESID 113 (V): CB 30.980 30.980 31.944 -0.964 RESID 113 (V): H 7.044 7.044 7.514 -0.470 RESID 114 (T): N 100.665 100.665 112.579 -11.914 RESID 114 (T): CA 60.972 60.972 59.203 1.769 RESID 114 (T): CB 69.811 69.811 70.236 -0.425 RESID 114 (T): H 6.258 6.258 7.551 -1.293 RESID 115 (R): N 120.963 120.963 124.422 -3.459 RESID 115 (R): C 176.193 176.193 176.066 0.127 RESID 115 (R): CA 56.335 56.335 55.671 0.664 RESID 115 (R): CB 31.507 31.507 29.988 1.519 RESID 115 (R): H 8.904 8.904 8.679 0.225 RESID 116 (G): N 100.910 100.910 106.220 -5.310 RESID 116 (G): C 173.731 173.731 173.470 0.261 RESID 116 (G): CA 44.962 44.962 44.751 0.211 RESID 116 (G): H 6.809 6.809 7.329 -0.520 RESID 117 (A): N 120.615 120.615 121.259 -0.644 RESID 117 (A): C 178.516 178.516 175.973 2.543 RESID 117 (A): CA 52.264 52.264 50.383 1.881 RESID 117 (A): CB 19.398 19.398 20.909 -1.511 RESID 117 (A): H 7.333 7.333 7.522 -0.189 RESID 118 (V): N 120.310 120.310 117.468 2.842 RESID 118 (V): C 174.718 174.718 175.171 -0.453 RESID 118 (V): CA 58.428 58.428 61.031 -2.603 RESID 118 (V): CB 31.917 31.917 33.439 -1.522 RESID 118 (V): H 8.421 8.421 8.288 0.133 RESID 119 (L): N 122.335 122.335 124.013 -1.678 RESID 119 (L): C 176.670 176.670 176.038 0.632 RESID 119 (L): CA 52.937 52.937 53.148 -0.211 RESID 119 (L): CB 44.403 44.403 44.502 -0.099 RESID 119 (L): H 7.921 7.921 8.543 -0.622 RESID 120 (M): N 116.682 116.682 117.081 -0.399 RESID 120 (M): HA 4.313 4.313 5.364 -1.051 RESID 120 (M): CB 14.262 14.262 35.136 -20.874 RESID 120 (M): H 8.260 8.260 8.517 -0.257 RESID 121 (H): N 119.848 119.848 122.270 -2.422 RESID 121 (H): C 175.263 175.263 175.252 0.011 RESID 121 (H): CA 56.430 56.430 55.807 0.623 RESID 121 (H): CB 32.123 32.123 30.428 1.695 RESID 121 (H): H 8.821 8.821 8.727 0.094 RESID 122 (K): N 128.348 128.348 128.508 -0.160 RESID 122 (K): C 177.400 177.400 175.840 1.560 RESID 122 (K): CA 57.092 57.092 56.951 0.141 RESID 122 (K): CB 29.525 29.525 31.109 -1.584 RESID 122 (K): H 9.511 9.511 8.924 0.587 RESID 123 (G): N 104.334 104.334 101.818 2.516 RESID 123 (G): C 174.443 174.443 174.572 -0.129 RESID 123 (G): CA 45.310 45.310 44.949 0.361 RESID 123 (G): H 8.780 8.780 8.398 0.382 RESID 124 (K): N 121.861 121.861 121.499 0.362 RESID 124 (K): C 175.658 175.658 176.174 -0.516 RESID 124 (K): CA 55.025 55.025 55.743 -0.718 RESID 124 (K): CB 33.198 33.198 33.242 -0.044 RESID 124 (K): H 7.884 7.884 7.664 0.220 RESID 125 (R): N 123.381 123.381 127.718 -4.337 RESID 125 (R): C 177.103 177.103 176.216 0.887 RESID 125 (R): CA 56.187 56.187 56.125 0.062 RESID 125 (R): CB 31.811 31.811 30.091 1.720 RESID 125 (R): H 8.408 8.408 8.793 -0.385 RESID 126 (I): N 125.675 125.675 129.994 -4.319 RESID 126 (I): C 175.636 175.636 175.084 0.552 RESID 126 (I): CA 61.145 61.145 60.917 0.228 RESID 126 (I): CB 39.048 39.048 37.060 1.988 RESID 126 (I): H 9.392 9.392 8.698 0.694 RESID 127 (E): N 125.106 125.106 128.287 -3.181 RESID 127 (E): C 175.572 175.572 174.949 0.623 RESID 127 (E): CA 54.564 54.564 53.178 1.386 RESID 127 (E): CB 29.392 29.392 29.408 -0.016 RESID 127 (E): H 8.656 8.656 8.283 0.373 RESID 129 (S): C 174.227 174.227 174.457 -0.230 RESID 129 (S): CA 59.132 59.132 59.310 -0.178 RESID 129 (S): CB 65.312 65.312 64.408 0.904 RESID 130 (W): N 123.643 123.643 122.567 1.076 RESID 130 (W): C 173.323 173.323 173.662 -0.339 RESID 130 (W): CA 58.046 58.046 57.157 0.889 RESID 130 (W): CB 30.110 30.110 32.777 -2.667 RESID 130 (W): H 7.872 7.872 8.022 -0.150 RESID 131 (A): N 125.303 125.303 127.479 -2.176 RESID 131 (A): C 175.239 175.239 174.347 0.892 RESID 131 (A): CA 51.751 51.751 51.760 -0.009 RESID 131 (A): CB 22.736 22.736 21.489 1.247 RESID 131 (A): H 7.125 7.125 7.477 -0.352 RESID 132 (D): N 117.019 117.019 123.455 -6.436 RESID 132 (D): C 176.939 176.939 176.102 0.837 RESID 132 (D): CA 53.270 53.270 53.681 -0.411 RESID 132 (D): CB 43.930 43.930 43.033 0.897 RESID 132 (D): H 7.478 7.478 8.372 -0.894 RESID 133 (V): N 125.305 125.305 124.200 1.105 RESID 133 (V): C 177.366 177.366 176.115 1.251 RESID 133 (V): CA 65.864 65.864 63.788 2.076 RESID 133 (V): CB 30.649 30.649 31.356 -0.707 RESID 133 (V): H 8.319 8.319 8.066 0.253 RESID 134 (K): N 120.649 120.649 118.262 2.387 RESID 134 (K): C 178.941 178.941 177.935 1.006 RESID 134 (K): CA 59.541 59.541 58.470 1.071 RESID 134 (K): CB 31.672 31.672 32.333 -0.661 RESID 134 (K): H 7.707 7.707 7.619 0.088 RESID 135 (K): N 115.496 115.496 116.548 -1.052 RESID 135 (K): C 176.980 176.980 175.946 1.034 RESID 135 (K): CA 57.092 57.092 55.635 1.458 RESID 135 (K): CB 33.285 33.285 32.543 0.742 RESID 135 (K): H 7.589 7.589 8.068 -0.479 RESID 136 (D): N 116.809 116.809 119.157 -2.348 RESID 136 (D): C 175.653 175.653 174.492 1.161 RESID 136 (D): CA 54.359 54.359 55.256 -0.897 RESID 136 (D): CB 37.604 37.604 39.339 -1.735 RESID 136 (D): H 7.989 7.989 7.852 0.137 RESID 137 (L): N 117.085 117.085 121.529 -4.444 RESID 137 (L): C 175.118 175.118 174.793 0.325 RESID 137 (L): CA 54.467 54.467 54.267 0.200 RESID 137 (L): CB 46.512 46.512 45.539 0.973 RESID 137 (L): H 7.761 7.761 8.620 -0.859 RESID 138 (I): N 117.920 117.920 123.545 -5.625 RESID 138 (I): C 172.151 172.151 173.653 -1.502 RESID 138 (I): CA 60.392 60.392 59.468 0.924 RESID 138 (I): CB 41.626 41.626 41.316 0.310 RESID 138 (I): H 8.631 8.631 8.534 0.097 RESID 139 (S): N 120.911 120.911 122.004 -1.093 RESID 139 (S): C 174.585 174.585 172.824 1.761 RESID 139 (S): CA 57.041 57.041 55.953 1.088 RESID 139 (S): CB 67.794 67.794 65.944 1.851 RESID 139 (S): H 10.014 10.014 8.742 1.272 RESID 140 (Y): N 120.343 120.343 123.550 -3.207 RESID 140 (Y): C 176.448 176.448 175.557 0.891 RESID 140 (Y): CA 57.366 57.366 57.377 -0.011 RESID 140 (Y): CB 41.005 41.005 39.168 1.837 RESID 140 (Y): H 9.434 9.434 8.835 0.599 RESID 141 (G): N 112.307 112.307 112.411 -0.104 RESID 141 (G): C 173.853 173.853 173.942 -0.089 RESID 141 (G): CA 46.067 46.067 45.322 0.745 RESID 141 (G): H 8.438 8.438 8.579 -0.141 RESID 142 (G): N 107.578 107.578 107.916 -0.338 RESID 142 (G): C 173.376 173.376 172.759 0.617 RESID 142 (G): CA 44.472 44.472 45.245 -0.772 RESID 142 (G): H 7.476 7.476 7.665 -0.189 RESID 143 (G): N 105.755 105.755 106.278 -0.523 RESID 143 (G): C 173.011 173.011 174.068 -1.057 RESID 143 (G): CA 43.928 43.928 42.292 1.636 RESID 143 (G): H 8.367 8.367 8.209 0.158 RESID 144 (W): N 119.398 119.398 123.518 -4.120 RESID 144 (W): C 179.015 179.015 174.151 4.864 RESID 144 (W): CA 59.983 59.983 57.479 2.504 RESID 144 (W): CB 29.717 29.717 29.132 0.585 RESID 144 (W): H 8.013 8.013 8.537 -0.524 RESID 145 (K): N 127.239 127.239 125.554 1.685 RESID 145 (K): C 177.583 177.583 173.215 4.368 RESID 145 (K): CA 54.198 54.198 54.897 -0.699 RESID 145 (K): CB 34.922 34.922 34.120 0.802 RESID 145 (K): H 11.388 11.388 6.896 4.492 RESID 146 (L): N 117.331 117.331 122.337 -5.006 RESID 146 (L): C 177.962 177.962 175.212 2.750 RESID 146 (L): CA 55.294 55.294 54.982 0.312 RESID 146 (L): CB 38.844 38.844 43.851 -5.007 RESID 146 (L): H 5.842 5.842 8.198 -2.356 RESID 147 (E): N 120.679 120.679 118.349 2.330 RESID 147 (E): C 177.813 177.813 174.948 2.865 RESID 147 (E): CA 56.067 56.067 56.823 -0.756 RESID 147 (E): CB 32.477 32.477 28.884 3.593 RESID 147 (E): H 9.137 9.137 7.716 1.421 RESID 148 (G): N 108.928 108.928 111.744 -2.816 RESID 148 (G): C 173.596 173.596 171.522 2.074 RESID 148 (G): CA 46.572 46.572 45.917 0.655 RESID 148 (G): H 7.737 7.737 8.372 -0.635 RESID 149 (E): N 125.431 125.431 122.133 3.298 RESID 149 (E): C 176.088 176.088 175.327 0.761 RESID 149 (E): CA 54.544 54.544 55.183 -0.639 RESID 149 (E): CB 32.087 32.087 32.389 -0.302 RESID 149 (E): H 8.778 8.778 8.270 0.508 RESID 150 (W): N 129.539 129.539 129.827 -0.288 RESID 150 (W): C 175.394 175.394 175.912 -0.518 RESID 150 (W): CA 59.394 59.394 58.199 1.196 RESID 150 (W): CB 27.694 27.694 29.792 -2.098 RESID 150 (W): H 9.492 9.492 8.643 0.849 RESID 151 (K): N 130.080 130.080 129.261 0.819 RESID 151 (K): C 173.707 173.707 173.482 0.225 RESID 151 (K): CA 53.896 53.896 55.825 -1.929 RESID 151 (K): CB 33.185 33.185 33.863 -0.678 RESID 151 (K): H 7.342 7.342 7.910 -0.568 RESID 152 (E): N 121.134 121.134 123.507 -2.373 RESID 152 (E): C 177.820 177.820 175.655 2.165 RESID 152 (E): CA 57.624 57.624 54.422 3.203 RESID 152 (E): CB 28.808 28.808 32.421 -3.613 RESID 152 (E): H 7.520 7.520 6.716 0.804 RESID 153 (G): N 112.956 112.956 112.915 0.041 RESID 153 (G): C 174.929 174.929 175.207 -0.278 RESID 153 (G): CA 45.126 45.126 45.548 -0.422 RESID 153 (G): H 7.877 7.877 8.490 -0.613 RESID 154 (E): N 119.757 119.757 120.494 -0.737 RESID 154 (E): C 178.104 178.104 175.886 2.218 RESID 154 (E): CA 56.330 56.330 55.788 0.542 RESID 154 (E): CB 30.049 30.049 30.618 -0.569 RESID 154 (E): H 7.888 7.888 7.840 0.048 RESID 155 (E): C 176.332 176.332 176.650 -0.318 RESID 155 (E): CA 57.259 57.259 56.880 0.379 RESID 155 (E): CB 31.415 31.415 30.138 1.277 RESID 156 (V): N 109.669 109.669 119.953 -10.284 RESID 156 (V): C 175.639 175.639 174.342 1.297 RESID 156 (V): CA 58.758 58.758 60.618 -1.861 RESID 156 (V): CB 35.717 35.717 32.858 2.859 RESID 156 (V): H 8.815 8.815 7.893 0.922 RESID 157 (Q): N 116.392 116.392 127.052 -10.660 RESID 157 (Q): C 176.745 176.745 174.657 2.088 RESID 157 (Q): CA 53.863 53.863 54.465 -0.602 RESID 157 (Q): CB 29.762 29.762 29.968 -0.206 RESID 157 (Q): H 9.084 9.084 8.218 0.866 RESID 158 (V): N 121.041 121.041 123.377 -2.336 RESID 158 (V): C 175.316 175.316 175.178 0.138 RESID 158 (V): CA 61.477 61.477 61.072 0.405 RESID 158 (V): CB 31.391 31.391 32.913 -1.522 RESID 158 (V): H 8.896 8.896 8.623 0.273 RESID 159 (L): N 131.624 131.624 123.758 7.866 RESID 159 (L): C 173.643 173.643 175.963 -2.320 RESID 159 (L): CA 53.179 53.179 53.541 -0.362 RESID 159 (L): CB 39.144 39.144 39.914 -0.770 RESID 159 (L): H 8.280 8.280 8.026 0.254 RESID 160 (A): N 123.063 123.063 126.543 -3.480 RESID 160 (A): C 179.069 179.069 177.222 1.847 RESID 160 (A): CA 52.516 52.516 51.433 1.083 RESID 160 (A): CB 16.726 16.726 19.353 -2.627 RESID 160 (A): H 7.798 7.798 8.196 -0.398 RESID 161 (L): N 129.664 129.664 126.500 3.164 RESID 161 (L): C 175.504 175.504 176.568 -1.064 RESID 161 (L): CA 52.168 52.168 54.423 -2.256 RESID 161 (L): CB 38.848 38.848 40.796 -1.948 RESID 161 (L): H 7.838 7.838 8.865 -1.027 RESID 162 (E): N 120.301 120.301 125.749 -5.448 RESID 162 (E): C 176.904 176.904 175.286 1.618 RESID 162 (E): CA 54.846 54.846 53.157 1.689 RESID 162 (E): CB 29.629 29.629 30.230 -0.601 RESID 162 (E): H 7.987 7.987 8.061 -0.074 RESID 163 (P): C 178.600 178.600 177.513 1.087 RESID 163 (P): CA 63.797 63.797 63.821 -0.024 RESID 163 (P): CB 31.636 31.636 31.437 0.199 RESID 164 (G): N 111.390 111.390 112.512 -1.122 RESID 164 (G): C 174.128 174.128 173.892 0.236 RESID 164 (G): CA 45.905 45.905 44.918 0.987 RESID 164 (G): H 8.890 8.890 8.696 0.194 RESID 165 (K): N 118.153 118.153 119.383 -1.230 RESID 165 (K): C 177.003 177.003 174.951 2.052 RESID 165 (K): CA 53.747 53.747 54.263 -0.516 RESID 165 (K): CB 35.003 35.003 34.833 0.170 RESID 165 (K): H 7.748 7.748 7.964 -0.216 RESID 166 (N): N 120.270 120.270 118.960 1.310 RESID 166 (N): C 174.540 174.540 173.919 0.621 RESID 166 (N): CA 52.401 52.401 52.218 0.183 RESID 166 (N): CB 36.257 36.257 37.953 -1.696 RESID 166 (N): H 8.753 8.753 8.288 0.465 RESID 167 (P): C 175.435 175.435 176.216 -0.781 RESID 167 (P): CA 63.809 63.809 63.217 0.592 RESID 167 (P): CB 31.247 31.247 32.500 -1.253 RESID 168 (R): N 122.982 122.982 119.218 3.764 RESID 168 (R): C 172.844 172.844 174.850 -2.006 RESID 168 (R): CA 55.388 55.388 55.022 0.366 RESID 168 (R): CB 33.399 33.399 31.916 1.483 RESID 168 (R): H 7.881 7.881 8.282 -0.401 RESID 169 (A): N 126.914 126.914 131.161 -4.247 RESID 169 (A): C 177.504 177.504 175.514 1.990 RESID 169 (A): CA 50.426 50.426 51.841 -1.415 RESID 169 (A): CB 19.823 19.823 19.317 0.506 RESID 169 (A): H 8.492 8.492 8.830 -0.338 RESID 170 (V): N 122.053 122.053 125.700 -3.647 RESID 170 (V): C 174.560 174.560 175.268 -0.708 RESID 170 (V): CA 61.814 61.814 60.646 1.168 RESID 170 (V): CB 33.817 33.817 33.247 0.570 RESID 170 (V): H 8.449 8.449 8.452 -0.003 RESID 171 (Q): N 129.880 129.880 127.850 2.030 RESID 171 (Q): C 174.334 174.334 175.173 -0.839 RESID 171 (Q): CA 54.400 54.400 55.020 -0.620 RESID 171 (Q): CB 30.968 30.968 30.093 0.875 RESID 171 (Q): H 9.370 9.370 8.450 0.920 RESID 172 (T): N 117.396 117.396 119.768 -2.372 RESID 172 (T): C 171.373 171.373 173.183 -1.810 RESID 172 (T): CA 60.663 60.663 59.428 1.235 RESID 172 (T): CB 70.489 70.489 70.843 -0.354 RESID 172 (T): H 9.106 9.106 8.625 0.481 RESID 173 (K): N 127.433 127.433 127.199 0.234 RESID 173 (K): C 174.147 174.147 174.784 -0.637 RESID 173 (K): CA 53.075 53.075 53.342 -0.267 RESID 173 (K): CB 32.211 32.211 31.215 0.996 RESID 173 (K): H 7.956 7.956 8.111 -0.155 RESID 174 (P): C 179.171 179.171 176.703 2.468 RESID 175 (G): N 107.331 107.331 111.259 -3.928 RESID 175 (G): C 173.176 173.176 172.555 0.621 RESID 175 (G): CA 43.346 43.346 45.186 -1.840 RESID 175 (G): H 8.669 8.669 8.649 0.020 RESID 176 (L): N 117.403 117.403 120.641 -3.238 RESID 176 (L): C 176.252 176.252 174.722 1.530 RESID 176 (L): CA 54.271 54.271 54.707 -0.436 RESID 176 (L): CB 46.561 46.561 44.734 1.827 RESID 176 (L): H 8.561 8.561 8.120 0.441 RESID 177 (F): N 119.142 119.142 118.358 0.784 RESID 177 (F): C 176.576 176.576 175.648 0.928 RESID 177 (F): CA 53.325 53.325 56.715 -3.390 RESID 177 (F): CB 39.220 39.220 40.935 -1.715 RESID 177 (F): H 9.447 9.447 8.039 1.408 RESID 178 (K): N 122.467 122.467 121.514 0.953 RESID 178 (K): C 177.014 177.014 174.878 2.136 RESID 178 (K): CA 55.933 55.933 55.728 0.205 RESID 178 (K): CB 31.850 31.850 34.552 -2.702 RESID 178 (K): H 9.252 9.252 8.736 0.516 RESID 179 (T): N 115.155 115.155 119.423 -4.268 RESID 179 (T): C 176.117 176.117 172.828 3.289 RESID 179 (T): CA 59.964 59.964 60.735 -0.771 RESID 179 (T): CB 72.252 72.252 72.312 -0.060 RESID 179 (T): H 8.049 8.049 7.853 0.196 RESID 180 (N): C 176.004 176.004 176.017 -0.013 RESID 180 (N): CA 55.133 55.133 54.400 0.733 RESID 180 (N): CB 37.213 37.213 37.590 -0.377 RESID 181 (A): N 122.050 122.050 124.295 -2.245 RESID 181 (A): C 177.328 177.328 176.587 0.741 RESID 181 (A): CA 51.689 51.689 53.216 -1.527 RESID 181 (A): CB 19.432 19.432 17.907 1.525 RESID 181 (A): H 8.341 8.341 8.323 0.018 RESID 182 (G): N 107.872 107.872 106.751 1.121 RESID 182 (G): C 174.632 174.632 172.724 1.908 RESID 182 (G): CA 44.560 44.560 44.949 -0.389 RESID 182 (G): H 7.488 7.488 7.648 -0.160 RESID 183 (T): N 116.595 116.595 117.453 -0.858 RESID 183 (T): C 175.185 175.185 173.772 1.413 RESID 183 (T): CA 61.589 61.589 61.468 0.121 RESID 183 (T): CB 70.938 70.938 69.613 1.325 RESID 183 (T): H 8.703 8.703 7.918 0.785 RESID 184 (I): N 123.398 123.398 126.661 -3.263 RESID 184 (I): C 175.703 175.703 174.760 0.943 RESID 184 (I): CA 60.054 60.054 59.843 0.211 RESID 184 (I): CB 42.659 42.659 42.041 0.619 RESID 184 (I): H 9.096 9.096 8.516 0.580 RESID 185 (G): N 111.487 111.487 110.576 0.911 RESID 185 (G): C 172.577 172.577 172.444 0.133 RESID 185 (G): CA 46.608 46.608 44.606 2.002 RESID 185 (G): H 9.110 9.110 8.407 0.703 RESID 186 (A): N 123.555 123.555 127.409 -3.854 RESID 186 (A): C 176.406 176.406 175.408 0.998 RESID 186 (A): CA 50.261 50.261 51.837 -1.576 RESID 186 (A): CB 19.975 19.975 20.825 -0.850 RESID 186 (A): H 7.027 7.027 8.058 -1.031 RESID 187 (V): N 116.461 116.461 120.243 -3.782 RESID 187 (V): C 175.719 175.719 174.154 1.565 RESID 187 (V): CA 59.099 59.099 61.264 -2.166 RESID 187 (V): CB 33.105 33.105 32.785 0.320 RESID 187 (V): H 9.219 9.219 8.132 1.087 RESID 188 (S): N 127.219 127.219 123.961 3.258 RESID 188 (S): C 174.177 174.177 173.375 0.802 RESID 188 (S): CA 54.874 54.874 57.128 -2.254 RESID 188 (S): CB 62.360 62.360 63.067 -0.707 RESID 188 (S): H 9.724 9.724 8.547 1.177 RESID 189 (L): N 118.748 118.748 123.656 -4.908 RESID 189 (L): C 175.673 175.673 174.562 1.111 RESID 189 (L): CA 53.331 53.331 53.433 -0.102 RESID 189 (L): CB 46.549 46.549 44.651 1.898 RESID 189 (L): H 6.944 6.944 7.788 -0.844 RESID 190 (D): N 125.657 125.657 118.319 7.338 RESID 190 (D): C 174.620 174.620 174.482 0.138 RESID 190 (D): CA 53.305 53.305 54.135 -0.830 RESID 190 (D): CB 41.768 41.768 43.258 -1.490 RESID 190 (D): H 8.769 8.769 7.932 0.837 RESID 191 (F): N 122.948 122.948 122.073 0.875 RESID 191 (F): C 175.199 175.199 174.134 1.065 RESID 191 (F): CA 55.789 55.789 56.976 -1.187 RESID 191 (F): CB 42.202 42.202 43.160 -0.958 RESID 191 (F): H 7.378 7.378 8.352 -0.974 RESID 192 (S): N 114.285 114.285 117.409 -3.124 RESID 192 (S): CA 58.019 58.019 57.662 0.357 RESID 192 (S): CB 63.378 63.378 62.777 0.601 RESID 192 (S): H 9.366 9.366 8.461 0.905 RESID 194 (G): C 176.915 176.915 174.307 2.608 RESID 194 (G): CA 45.261 45.261 44.667 0.594 RESID 195 (T): N 119.714 119.714 114.652 5.062 RESID 195 (T): C 175.659 175.659 175.235 0.424 RESID 195 (T): CA 64.790 64.790 61.316 3.474 RESID 195 (T): CB 69.236 69.236 69.495 -0.259 RESID 195 (T): H 12.200 12.200 8.031 4.169 RESID 196 (S): N 130.630 130.630 123.866 6.764 RESID 196 (S): C 172.867 172.867 175.263 -2.396 RESID 196 (S): CA 59.657 59.657 59.329 0.328 RESID 196 (S): CB 68.024 68.024 61.361 6.663 RESID 196 (S): H 13.087 13.087 8.837 4.250 RESID 197 (G): N 112.205 112.205 112.496 -0.291 RESID 197 (G): C 173.096 173.096 173.307 -0.211 RESID 197 (G): CA 44.597 44.597 45.105 -0.508 RESID 197 (G): H 10.195 10.195 8.978 1.217 RESID 198 (S): N 115.961 115.961 117.803 -1.842 RESID 198 (S): CA 59.973 59.973 56.392 3.581 RESID 198 (S): CB 61.772 61.772 62.800 -1.028 RESID 198 (S): H 8.504 8.504 8.083 0.421 RESID 199 (P): C 174.036 174.036 176.031 -1.995 RESID 199 (P): CA 63.142 63.142 63.496 -0.354 RESID 199 (P): CB 32.279 32.279 32.340 -0.061 RESID 200 (I): N 119.711 119.711 122.664 -2.953 RESID 200 (I): C 176.606 176.606 175.398 1.208 RESID 200 (I): CA 60.377 60.377 60.641 -0.264 RESID 200 (I): CB 37.704 37.704 40.013 -2.309 RESID 200 (I): H 8.400 8.400 8.424 -0.024 RESID 201 (I): N 125.963 125.963 128.050 -2.087 RESID 201 (I): C 176.163 176.163 174.204 1.959 RESID 201 (I): CA 60.409 60.409 59.806 0.603 RESID 201 (I): CB 42.245 42.245 41.066 1.179 RESID 201 (I): H 9.846 9.846 8.972 0.874 RESID 202 (D): N 122.065 122.065 124.528 -2.463 RESID 202 (D): C 178.997 178.997 177.352 1.645 RESID 202 (D): CA 52.213 52.213 52.849 -0.636 RESID 202 (D): CB 42.720 42.720 43.626 -0.906 RESID 202 (D): H 8.865 8.865 8.482 0.383 RESID 203 (K): N 115.843 115.843 123.910 -8.067 RESID 203 (K): C 178.991 178.991 176.849 2.142 RESID 203 (K): CA 57.952 57.952 59.010 -1.058 RESID 203 (K): CB 31.282 31.282 32.288 -1.006 RESID 203 (K): H 7.980 7.980 8.503 -0.523 RESID 204 (K): N 118.160 118.160 115.428 2.732 RESID 204 (K): C 177.772 177.772 177.198 0.574 RESID 204 (K): CA 55.695 55.695 56.698 -1.003 RESID 204 (K): CB 31.283 31.283 32.246 -0.963 RESID 204 (K): H 7.784 7.784 7.733 0.051 RESID 205 (G): N 109.443 109.443 105.405 4.038 RESID 205 (G): C 174.581 174.581 173.941 0.640 RESID 205 (G): CA 45.755 45.755 44.925 0.830 RESID 205 (G): H 8.726 8.726 8.131 0.595 RESID 206 (K): N 119.625 119.625 120.981 -1.356 RESID 206 (K): C 176.298 176.298 175.263 1.035 RESID 206 (K): CA 54.207 54.207 54.758 -0.550 RESID 206 (K): CB 31.130 31.130 34.815 -3.685 RESID 206 (K): H 8.510 8.510 7.564 0.946 RESID 207 (V): N 123.120 123.120 124.775 -1.655 RESID 207 (V): C 177.560 177.560 177.111 0.449 RESID 207 (V): CA 62.691 62.691 63.123 -0.432 RESID 207 (V): CB 30.300 30.300 32.070 -1.770 RESID 207 (V): H 9.106 9.106 8.561 0.545 RESID 208 (V): N 120.501 120.501 128.819 -8.318 RESID 208 (V): C 175.408 175.408 176.379 -0.971 RESID 208 (V): CA 60.500 60.500 65.411 -4.911 RESID 208 (V): CB 30.010 30.010 32.227 -2.217 RESID 208 (V): H 9.038 9.038 8.721 0.317 RESID 209 (G): N 104.406 104.406 102.546 1.860 RESID 209 (G): C 170.504 170.504 172.229 -1.725 RESID 209 (G): CA 45.074 45.074 45.884 -0.810 RESID 209 (G): H 7.552 7.552 7.865 -0.313 RESID 210 (L): N 116.749 116.749 120.322 -3.573 RESID 210 (L): C 176.866 176.866 174.474 2.392 RESID 210 (L): CA 53.477 53.477 53.701 -0.224 RESID 210 (L): CB 44.237 44.237 46.914 -2.677 RESID 210 (L): H 9.315 9.315 8.408 0.907 RESID 211 (Y): N 121.034 121.034 123.457 -2.423 RESID 211 (Y): C 175.398 175.398 174.478 0.920 RESID 211 (Y): CA 58.441 58.441 56.850 1.591 RESID 211 (Y): CB 41.028 41.028 39.763 1.265 RESID 211 (Y): H 8.805 8.805 8.665 0.140 RESID 212 (G): N 112.831 112.831 116.814 -3.983 RESID 212 (G): C 172.822 172.822 171.722 1.100 RESID 212 (G): CA 46.525 46.525 45.516 1.009 RESID 212 (G): H 8.115 8.115 7.885 0.230 RESID 213 (N): N 122.619 122.619 119.599 3.020 RESID 213 (N): C 174.870 174.870 174.307 0.563 RESID 213 (N): CA 52.940 52.940 52.760 0.180 RESID 213 (N): CB 40.948 40.948 40.687 0.261 RESID 213 (N): H 9.511 9.511 7.960 1.551 RESID 214 (G): N 112.816 112.816 109.347 3.469 RESID 214 (G): C 172.019 172.019 171.859 0.160 RESID 214 (G): CA 46.870 46.870 45.847 1.023 RESID 214 (G): H 7.869 7.869 8.182 -0.313 RESID 215 (V): N 111.633 111.633 117.170 -5.537 RESID 215 (V): C 172.625 172.625 173.581 -0.956 RESID 215 (V): CA 58.982 58.982 60.863 -1.881 RESID 215 (V): CB 35.635 35.635 35.672 -0.037 RESID 215 (V): H 8.410 8.410 8.469 -0.059 RESID 216 (V): N 118.114 118.114 119.605 -1.491 RESID 216 (V): C 178.148 178.148 175.376 2.772 RESID 216 (V): CA 60.523 60.523 61.606 -1.083 RESID 216 (V): CB 32.628 32.628 30.746 1.882 RESID 216 (V): H 7.798 7.798 8.306 -0.508 RESID 217 (T): N 117.850 117.850 124.918 -7.068 RESID 217 (T): C 177.924 177.924 175.194 2.730 RESID 217 (T): CA 61.389 61.389 63.121 -1.732 RESID 217 (T): CB 70.852 70.852 69.924 0.928 RESID 217 (T): H 8.992 8.992 8.854 0.138 RESID 219 (S): N 111.213 111.213 110.525 0.688 RESID 219 (S): C 175.554 175.554 174.213 1.341 RESID 219 (S): CA 58.476 58.476 59.471 -0.995 RESID 219 (S): CB 63.385 63.385 62.311 1.074 RESID 219 (S): H 7.938 7.938 8.248 -0.310 RESID 220 (G): N 110.719 110.719 106.766 3.953 RESID 220 (G): C 174.196 174.196 173.132 1.064 RESID 220 (G): CA 44.906 44.906 46.001 -1.095 RESID 220 (G): H 8.123 8.123 7.612 0.511 RESID 221 (A): N 123.931 123.931 126.900 -2.969 RESID 221 (A): C 176.548 176.548 176.640 -0.092 RESID 221 (A): CA 51.770 51.770 51.736 0.035 RESID 221 (A): CB 18.488 18.488 19.302 -0.813 RESID 221 (A): H 7.268 7.268 7.996 -0.728 RESID 222 (Y): N 122.796 122.796 124.851 -2.055 RESID 222 (Y): C 175.036 175.036 175.476 -0.440 RESID 222 (Y): CA 58.043 58.043 58.972 -0.929 RESID 222 (Y): CB 39.754 39.754 37.178 2.576 RESID 222 (Y): H 8.162 8.162 9.057 -0.895 RESID 223 (V): N 125.985 125.985 127.268 -1.283 RESID 223 (V): C 175.171 175.171 174.732 0.439 RESID 223 (V): CA 60.198 60.198 61.726 -1.528 RESID 223 (V): CB 33.258 33.258 34.571 -1.313 RESID 223 (V): H 7.957 7.957 8.793 -0.836 RESID 224 (S): N 117.035 117.035 122.180 -5.145 RESID 224 (S): C 176.078 176.078 172.445 3.633 RESID 224 (S): CA 55.947 55.947 57.418 -1.471 RESID 224 (S): CB 66.563 66.563 67.354 -0.791 RESID 224 (S): H 8.507 8.507 8.670 -0.163 RESID 225 (A): N 129.675 129.675 124.155 5.520 RESID 225 (A): C 180.182 180.182 177.155 3.027 RESID 225 (A): CA 53.348 53.348 50.920 2.428 RESID 225 (A): CB 18.736 18.736 20.132 -1.396 RESID 225 (A): H 9.539 9.539 8.312 1.227 RESID 226 (I): N 122.435 122.435 121.754 0.681 RESID 226 (I): C 174.938 174.938 175.947 -1.009 RESID 226 (I): CA 62.123 62.123 61.526 0.597 RESID 226 (I): CB 35.317 35.317 37.360 -2.043 RESID 226 (I): H 7.868 7.868 8.430 -0.562 RESID 227 (A): N 130.323 130.323 132.490 -2.167 RESID 227 (A): C 175.445 175.445 176.445 -1.000 RESID 227 (A): CA 53.407 53.407 51.557 1.850 RESID 227 (A): CB 20.555 20.555 18.915 1.640 RESID 227 (A): H 7.464 7.464 8.646 -1.182 RESID 228 (Q): N 124.539 124.539 123.741 0.798 RESID 228 (Q): C 174.675 174.675 177.003 -2.328 RESID 228 (Q): CA 53.260 53.260 54.680 -1.420 RESID 228 (Q): CB 33.316 33.316 30.947 2.369 RESID 228 (Q): H 8.308 8.308 8.406 -0.098 RESID 229 (T): N 118.345 118.345 113.921 4.424 RESID 229 (T): C 172.612 172.612 175.117 -2.505 RESID 229 (T): CA 59.803 59.803 62.718 -2.915 RESID 229 (T): CB 70.192 70.192 69.167 1.025 RESID 229 (T): H 8.040 8.040 8.319 -0.279 RESID 230 (E): N 121.363 121.363 124.773 -3.410 RESID 230 (E): C 176.736 176.736 176.045 0.691 RESID 230 (E): CA 57.048 57.048 56.716 0.332 RESID 230 (E): CB 29.811 29.811 29.961 -0.150 RESID 230 (E): H 7.787 7.787 8.957 -1.170 RESID 231 (K): N 122.827 122.827 117.082 5.745 RESID 231 (K): C 177.532 177.532 174.544 2.988 RESID 231 (K): CA 56.806 56.806 56.702 0.104 RESID 231 (K): CB 32.285 32.285 31.298 0.987 RESID 231 (K): H 8.340 8.340 7.566 0.774 RESID 232 (S): N 120.023 120.023 116.561 3.462 RESID 232 (S): C 175.224 175.224 174.329 0.895 RESID 232 (S): CA 58.221 58.221 59.346 -1.125 RESID 232 (S): CB 63.872 63.872 63.113 0.759 RESID 232 (S): H 8.784 8.784 8.330 0.454 RESID 233 (I): N 123.262 123.262 122.667 0.595 RESID 233 (I): C 176.907 176.907 174.683 2.224 RESID 233 (I): CA 61.030 61.030 62.095 -1.065 RESID 233 (I): CB 38.409 38.409 38.641 -0.231 RESID 233 (I): H 8.299 8.299 7.984 0.315 RESID 234 (E): N 124.479 124.479 119.495 4.984 RESID 234 (E): C 176.583 176.583 176.590 -0.007 RESID 234 (E): CA 56.342 56.342 57.251 -0.909 RESID 234 (E): CB 30.060 30.060 27.932 2.128 RESID 234 (E): H 8.386 8.386 8.608 -0.222 RESID 235 (D): N 121.753 121.753 115.865 5.888 RESID 235 (D): C 176.217 176.217 176.554 -0.337 RESID 235 (D): CA 54.345 54.345 54.982 -0.637 RESID 235 (D): CB 41.157 41.157 40.809 0.349 RESID 235 (D): H 8.365 8.365 8.393 -0.028 RESID 236 (N): N 119.728 119.728 120.592 -0.864 RESID 236 (N): C 173.890 173.890 173.377 0.513 RESID 236 (N): CA 51.358 51.358 51.676 -0.318 RESID 236 (N): CB 38.745 38.745 38.552 0.193 RESID 236 (N): H 8.412 8.412 8.263 0.149 RESID 237 (P): C 177.574 177.574 176.313 1.261 RESID 237 (P): CA 63.402 63.402 63.174 0.228 RESID 237 (P): CB 31.773 31.773 31.317 0.456 RESID 238 (E): N 120.296 120.296 123.225 -2.929 RESID 238 (E): C 177.073 177.073 177.328 -0.255 RESID 238 (E): CA 56.671 56.671 56.137 0.534 RESID 238 (E): CB 29.638 29.638 29.164 0.474 RESID 238 (E): H 8.400 8.400 8.357 0.043 RESID 239 (I): N 121.545 121.545 115.923 5.622 RESID 239 (I): C 175.973 175.973 176.302 -0.329 RESID 239 (I): CA 61.147 61.147 62.619 -1.472 RESID 239 (I): CB 38.523 38.523 37.703 0.820 RESID 239 (I): H 8.029 8.029 7.894 0.135 N HA C CA CB H RESID 3 (A): -0.147 ----- 2.290 -0.460 -0.304 0.188 RESID 4 (A): 3.491 ----- 2.218 0.019 -0.925 0.053 RESID 5 (D): 0.509 ----- 1.834 0.474 0.395 0.155 RESID 6 (L): -2.497 ----- 0.585 -0.031 -0.130 0.157 RESID 7 (E): -2.907 ----- 0.939 -0.591 1.263 0.462 RESID 8 (L): -9.675 ----- 1.386 -1.101 2.736 0.217 RESID 9 (E): -3.719 ----- -0.063 0.312 2.582 0.072 RESID 10 (R): 7.425 ----- 0.406 2.322 -1.113 0.508 RESID 11 (A): 1.741 ----- 1.807 0.498 1.645 0.620 RESID 12 (A): -2.829 ----- 1.624 0.324 1.207 -0.049 RESID 13 (D): 0.317 ----- 0.441 1.631 -1.381 0.155 RESID 14 (V): -0.291 ----- -0.819 -0.385 -1.107 0.386 RESID 15 (K): -3.597 ----- -1.285 -0.757 -1.268 -1.073 RESID 16 (W): -3.977 ----- 0.314 1.067 -0.007 0.265 RESID 17 (E): 4.378 ----- 0.540 -1.464 -1.165 0.742 RESID 18 (D): 4.692 ----- 1.090 2.163 0.470 0.353 RESID 19 (Q): -0.868 ----- 0.484 0.706 1.244 0.561 RESID 20 (A): -0.367 ----- 0.860 -0.587 1.197 -0.084 RESID 21 (E): -4.229 ----- -0.736 2.031 -1.222 -0.257 RESID 22 (I): -3.788 ----- 1.234 -1.147 2.163 -0.534 RESID 23 (S): -1.898 ----- 5.637 -0.381 -1.076 -0.145 RESID 24 (G): 1.345 ----- -0.550 -0.132 ----- -0.077 RESID 25 (S): -3.011 ----- -2.198 -2.862 0.822 -0.567 RESID 26 (S): -4.730 ----- -0.197 -2.471 -0.295 0.818 RESID 27 (P): ----- ----- -0.861 0.903 -0.561 ----- RESID 28 (I): -1.246 ----- 0.731 0.476 1.602 -0.113 RESID 29 (L): -1.091 ----- 0.809 -0.172 -0.915 0.665 RESID 30 (S): 3.466 ----- ----- 0.667 -1.206 0.487 RESID 31 (I): -4.335 ----- 1.575 -0.437 1.252 0.293 RESID 32 (T): -3.002 ----- -0.019 -0.238 2.036 0.650 RESID 33 (I): -3.211 ----- 2.518 0.998 0.291 0.199 RESID 34 (S): -0.185 ----- 0.679 1.186 0.445 0.579 RESID 35 (E): -9.937 ----- -1.030 0.230 -1.014 -0.328 RESID 36 (D): -3.797 ----- -0.152 -2.714 -1.397 -0.224 RESID 37 (G): 2.306 ----- 1.894 2.276 ----- 0.232 RESID 38 (S): 1.237 ----- 1.763 2.286 -1.316 0.015 RESID 39 (M): 6.906 ----- 1.962 0.496 -1.995 0.659 RESID 40 (S): -1.379 ----- 0.908 0.096 -0.109 -0.287 RESID 41 (I): 2.488 ----- 0.354 1.731 -0.374 0.410 RESID 42 (K): 1.417 ----- 1.199 0.157 1.897 0.275 RESID 46 (E): ----- ----- ----- ----- ----- -0.004 RESID 47 (E): -0.395 ----- 1.488 0.749 -0.859 -0.255 RESID 48 (Q): 6.945 ----- 2.700 0.791 -0.581 -0.146 RESID 49 (T): 0.862 ----- 2.556 1.286 0.466 -0.158 RESID 50 (L): -4.238 ----- 4.339 0.512 -1.766 -0.109 RESID 51 (G): 1.635 ----- 3.391 -0.398 ----- 0.681 RESID 54 (G): ----- ----- 1.784 -0.188 ----- ----- RESID 55 (S): -0.207 ----- 0.343 0.454 0.735 -0.010 RESID 56 (G): 0.450 ----- 0.466 0.390 ----- 0.407 RESID 59 (G): ----- ----- 0.217 0.190 ----- ----- RESID 60 (E): -5.008 ----- 0.225 -1.109 -0.225 0.364 RESID 61 (F): -0.863 ----- 1.323 -0.181 0.203 0.382 RESID 62 (A): -3.624 ----- 2.292 0.874 0.437 -0.026 RESID 63 (G): 0.010 ----- -0.597 0.677 ----- -0.732 RESID 64 (V): -2.853 ----- 1.097 0.557 1.392 -0.076 RESID 65 (L): 6.409 ----- 2.232 -0.077 0.040 0.657 RESID 66 (W): -3.769 ----- -0.061 0.322 -0.796 -0.497 RESID 67 (D): -1.606 ----- 0.889 0.588 2.031 -0.665 RESID 68 (V): 1.236 ----- -0.114 1.118 -0.016 0.218 RESID 69 (P): ----- ----- 0.259 -0.967 -0.777 ----- RESID 70 (S): 1.107 ----- -0.069 0.813 0.027 0.509 RESID 73 (P): ----- ----- 1.431 0.118 -0.211 ----- RESID 74 (V): -2.160 ----- 2.470 -1.083 1.754 -0.266 RESID 75 (G): 1.455 ----- 0.885 0.553 ----- 0.585 RESID 76 (K): -0.020 ----- 0.208 -0.406 -0.152 -0.099 RESID 77 (A): 1.219 ----- 0.746 1.494 -1.332 0.714 RESID 81 (D): -1.095 ----- 1.980 1.644 -1.087 -0.821 RESID 82 (G): 0.277 ----- -0.199 -0.146 ----- 0.384 RESID 83 (A): -0.403 ----- 1.394 -0.026 -0.535 1.361 RESID 84 (Y): -2.308 ----- 0.379 0.213 1.004 0.436 RESID 85 (R): -4.912 ----- 0.569 0.082 1.877 0.030 RESID 86 (I): -3.867 ----- 0.990 -0.327 0.215 0.168 RESID 87 (K): -2.215 ----- 0.310 0.669 -0.406 1.140 RESID 88 (Q): -5.345 ----- 1.504 -1.232 3.679 0.584 RESID 89 (K): 1.759 ----- 0.748 2.177 -1.487 0.894 RESID 90 (G): 3.351 ----- 0.093 0.759 ----- -0.342 RESID 91 (I): -2.617 ----- -0.080 -4.729 0.037 -0.331 RESID 92 (L): 3.254 ----- 0.793 0.607 -0.496 0.606 RESID 93 (G): 0.940 ----- 2.925 -0.827 ----- 0.374 RESID 94 (Y): 1.590 ----- 2.788 2.097 -1.225 0.579 RESID 95 (S): -1.592 ----- 1.436 0.697 -1.746 -0.288 RESID 96 (Q): 5.376 ----- ----- 0.570 -1.859 0.724 RESID 97 (I): 1.337 ----- -0.350 -0.470 -1.387 0.241 RESID 98 (G): 1.513 ----- -0.478 0.597 ----- -0.259 RESID 99 (A): 2.426 ----- 0.632 -0.598 1.521 0.845 RESID 100 (G): -0.892 ----- 2.404 1.086 ----- -0.036 RESID 101 (V): -3.471 ----- 1.446 -1.153 1.727 0.276 RESID 102 (Y): 5.039 ----- 1.364 -0.752 -0.050 0.975 RESID 103 (K): 2.773 ----- 0.200 1.540 1.977 0.959 RESID 104 (E): 4.065 ----- 1.757 -2.459 -0.845 0.468 RESID 105 (G): -1.013 ----- 1.822 0.897 ----- 0.539 RESID 106 (T): 1.392 ----- 1.047 0.215 0.895 -0.015 RESID 107 (F): -3.716 ----- -0.443 1.190 -0.265 0.210 RESID 108 (H): 0.656 ----- 0.177 1.659 -0.284 0.147 RESID 109 (T): 0.329 ----- 0.706 1.151 -3.210 -0.017 RESID 110 (M): -4.328 ----- 1.488 -1.411 -0.296 0.249 RESID 111 (W): -1.874 ----- 1.416 0.084 -3.396 -1.004 RESID 112 (H): -5.987 ----- -0.198 2.166 -0.416 0.820 RESID 113 (V): 3.568 ----- 0.254 0.454 -0.964 -0.470 RESID 114 (T): -11.914 ----- ----- 1.769 -0.425 -1.293 RESID 115 (R): -3.459 ----- 0.127 0.664 1.519 0.225 RESID 116 (G): -5.310 ----- 0.261 0.211 ----- -0.520 RESID 117 (A): -0.644 ----- 2.543 1.881 -1.511 -0.189 RESID 118 (V): 2.842 ----- -0.453 -2.603 -1.522 0.133 RESID 119 (L): -1.678 ----- 0.632 -0.211 -0.099 -0.622 RESID 120 (M): -0.399 -1.051 ----- ----- -20.874 -0.257 RESID 121 (H): -2.422 ----- 0.011 0.623 1.695 0.094 RESID 122 (K): -0.160 ----- 1.560 0.141 -1.584 0.587 RESID 123 (G): 2.516 ----- -0.129 0.361 ----- 0.382 RESID 124 (K): 0.362 ----- -0.516 -0.718 -0.044 0.220 RESID 125 (R): -4.337 ----- 0.887 0.062 1.720 -0.385 RESID 126 (I): -4.319 ----- 0.552 0.228 1.988 0.694 RESID 127 (E): -3.181 ----- 0.623 1.386 -0.016 0.373 RESID 129 (S): ----- ----- -0.230 -0.178 0.904 ----- RESID 130 (W): 1.076 ----- -0.339 0.889 -2.667 -0.150 RESID 131 (A): -2.176 ----- 0.892 -0.009 1.247 -0.352 RESID 132 (D): -6.436 ----- 0.837 -0.411 0.897 -0.894 RESID 133 (V): 1.105 ----- 1.251 2.076 -0.707 0.253 RESID 134 (K): 2.387 ----- 1.006 1.071 -0.661 0.088 RESID 135 (K): -1.052 ----- 1.034 1.458 0.742 -0.479 RESID 136 (D): -2.348 ----- 1.161 -0.897 -1.735 0.137 RESID 137 (L): -4.444 ----- 0.325 0.200 0.973 -0.859 RESID 138 (I): -5.625 ----- -1.502 0.924 0.310 0.097 RESID 139 (S): -1.093 ----- 1.761 1.088 1.851 1.272 RESID 140 (Y): -3.207 ----- 0.891 -0.011 1.837 0.599 RESID 141 (G): -0.104 ----- -0.089 0.745 ----- -0.141 RESID 142 (G): -0.338 ----- 0.617 -0.772 ----- -0.189 RESID 143 (G): -0.523 ----- -1.057 1.636 ----- 0.158 RESID 144 (W): -4.120 ----- 4.864 2.504 0.585 -0.524 RESID 145 (K): 1.685 ----- 4.368 -0.699 0.802 4.492 RESID 146 (L): -5.006 ----- 2.750 0.312 -5.007 -2.356 RESID 147 (E): 2.330 ----- 2.865 -0.756 3.593 1.421 RESID 148 (G): -2.816 ----- 2.074 0.655 ----- -0.635 RESID 149 (E): 3.298 ----- 0.761 -0.639 -0.302 0.508 RESID 150 (W): -0.288 ----- -0.518 1.196 -2.098 0.849 RESID 151 (K): 0.819 ----- 0.225 -1.929 -0.678 -0.568 RESID 152 (E): -2.373 ----- 2.165 3.203 -3.613 0.804 RESID 153 (G): 0.041 ----- -0.278 -0.422 ----- -0.613 RESID 154 (E): -0.737 ----- 2.218 0.542 -0.569 0.048 RESID 155 (E): ----- ----- -0.318 0.379 1.277 ----- RESID 156 (V): -10.284 ----- 1.297 -1.861 2.859 0.922 RESID 157 (Q): -10.660 ----- 2.088 -0.602 -0.206 0.866 RESID 158 (V): -2.336 ----- 0.138 0.405 -1.522 0.273 RESID 159 (L): 7.866 ----- -2.320 -0.362 -0.770 0.254 RESID 160 (A): -3.480 ----- 1.847 1.083 -2.627 -0.398 RESID 161 (L): 3.164 ----- -1.064 -2.256 -1.948 -1.027 RESID 162 (E): -5.448 ----- 1.618 1.689 -0.601 -0.074 RESID 163 (P): ----- ----- 1.087 -0.024 0.199 ----- RESID 164 (G): -1.122 ----- 0.236 0.987 ----- 0.194 RESID 165 (K): -1.230 ----- 2.052 -0.516 0.170 -0.216 RESID 166 (N): 1.310 ----- 0.621 0.183 -1.696 0.465 RESID 167 (P): ----- ----- -0.781 0.592 -1.253 ----- RESID 168 (R): 3.764 ----- -2.006 0.366 1.483 -0.401 RESID 169 (A): -4.247 ----- 1.990 -1.415 0.506 -0.338 RESID 170 (V): -3.647 ----- -0.708 1.168 0.570 -0.003 RESID 171 (Q): 2.030 ----- -0.839 -0.620 0.875 0.920 RESID 172 (T): -2.372 ----- -1.810 1.235 -0.354 0.481 RESID 173 (K): 0.234 ----- -0.637 -0.267 0.996 -0.155 RESID 174 (P): ----- ----- 2.468 ----- ----- ----- RESID 175 (G): -3.928 ----- 0.621 -1.840 ----- 0.020 RESID 176 (L): -3.238 ----- 1.530 -0.436 1.827 0.441 RESID 177 (F): 0.784 ----- 0.928 -3.390 -1.715 1.408 RESID 178 (K): 0.953 ----- 2.136 0.205 -2.702 0.516 RESID 179 (T): -4.268 ----- 3.289 -0.771 -0.060 0.196 RESID 180 (N): ----- ----- -0.013 0.733 -0.377 ----- RESID 181 (A): -2.245 ----- 0.741 -1.527 1.525 0.018 RESID 182 (G): 1.121 ----- 1.908 -0.389 ----- -0.160 RESID 183 (T): -0.858 ----- 1.413 0.121 1.325 0.785 RESID 184 (I): -3.263 ----- 0.943 0.211 0.619 0.580 RESID 185 (G): 0.911 ----- 0.133 2.002 ----- 0.703 RESID 186 (A): -3.854 ----- 0.998 -1.576 -0.850 -1.031 RESID 187 (V): -3.782 ----- 1.565 -2.166 0.320 1.087 RESID 188 (S): 3.258 ----- 0.802 -2.254 -0.707 1.177 RESID 189 (L): -4.908 ----- 1.111 -0.102 1.898 -0.844 RESID 190 (D): 7.338 ----- 0.138 -0.830 -1.490 0.837 RESID 191 (F): 0.875 ----- 1.065 -1.187 -0.958 -0.974 RESID 192 (S): -3.124 ----- ----- 0.357 0.601 0.905 RESID 194 (G): ----- ----- 2.608 0.594 ----- ----- RESID 195 (T): 5.062 ----- 0.424 3.474 -0.259 4.169 RESID 196 (S): 6.764 ----- -2.396 0.328 6.663 4.250 RESID 197 (G): -0.291 ----- -0.211 -0.508 ----- 1.217 RESID 198 (S): -1.842 ----- ----- 3.581 -1.028 0.421 RESID 199 (P): ----- ----- -1.995 -0.354 -0.061 ----- RESID 200 (I): -2.953 ----- 1.208 -0.264 -2.309 -0.024 RESID 201 (I): -2.087 ----- 1.959 0.603 1.179 0.874 RESID 202 (D): -2.463 ----- 1.645 -0.636 -0.906 0.383 RESID 203 (K): -8.067 ----- 2.142 -1.058 -1.006 -0.523 RESID 204 (K): 2.732 ----- 0.574 -1.003 -0.963 0.051 RESID 205 (G): 4.038 ----- 0.640 0.830 ----- 0.595 RESID 206 (K): -1.356 ----- 1.035 -0.550 -3.685 0.946 RESID 207 (V): -1.655 ----- 0.449 -0.432 -1.770 0.545 RESID 208 (V): -8.318 ----- -0.971 -4.911 -2.217 0.317 RESID 209 (G): 1.860 ----- -1.725 -0.810 ----- -0.313 RESID 210 (L): -3.573 ----- 2.392 -0.224 -2.677 0.907 RESID 211 (Y): -2.423 ----- 0.920 1.591 1.265 0.140 RESID 212 (G): -3.983 ----- 1.100 1.009 ----- 0.230 RESID 213 (N): 3.020 ----- 0.563 0.180 0.261 1.551 RESID 214 (G): 3.469 ----- 0.160 1.023 ----- -0.313 RESID 215 (V): -5.537 ----- -0.956 -1.881 -0.037 -0.059 RESID 216 (V): -1.491 ----- 2.772 -1.083 1.882 -0.508 RESID 217 (T): -7.068 ----- 2.730 -1.732 0.928 0.138 RESID 219 (S): 0.688 ----- 1.341 -0.995 1.074 -0.310 RESID 220 (G): 3.953 ----- 1.064 -1.095 ----- 0.511 RESID 221 (A): -2.969 ----- -0.092 0.035 -0.813 -0.728 RESID 222 (Y): -2.055 ----- -0.440 -0.929 2.576 -0.895 RESID 223 (V): -1.283 ----- 0.439 -1.528 -1.313 -0.836 RESID 224 (S): -5.145 ----- 3.633 -1.471 -0.791 -0.163 RESID 225 (A): 5.520 ----- 3.027 2.428 -1.396 1.227 RESID 226 (I): 0.681 ----- -1.009 0.597 -2.043 -0.562 RESID 227 (A): -2.167 ----- -1.000 1.850 1.640 -1.182 RESID 228 (Q): 0.798 ----- -2.328 -1.420 2.369 -0.098 RESID 229 (T): 4.424 ----- -2.505 -2.915 1.025 -0.279 RESID 230 (E): -3.410 ----- 0.691 0.332 -0.150 -1.170 RESID 231 (K): 5.745 ----- 2.988 0.104 0.987 0.774 RESID 232 (S): 3.462 ----- 0.895 -1.125 0.759 0.454 RESID 233 (I): 0.595 ----- 2.224 -1.065 -0.231 0.315 RESID 234 (E): 4.984 ----- -0.007 -0.909 2.128 -0.222 RESID 235 (D): 5.888 ----- -0.337 -0.637 0.349 -0.028 RESID 236 (N): -0.864 ----- 0.513 -0.318 0.193 0.149 RESID 237 (P): ----- ----- 1.261 0.228 0.456 ----- RESID 238 (E): -2.929 ----- -0.255 0.534 0.474 0.043 RESID 239 (I): 5.622 ----- -0.329 -1.472 0.820 0.135 DATA CS_STAT_INFO N RMS: 3.663 ppm Count: 207 Average Difference: 0.752 +/- 3.594 ppm DATA CS_STAT_INFO HA RMS: 1.051 ppm Count: 1 Average Difference: 1.051 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.538 ppm Count: 216 Average Difference: -0.803 +/- 1.314 ppm DATA CS_STAT_INFO CA RMS: 1.278 ppm Count: 220 Average Difference: -0.056 +/- 1.279 ppm DATA CS_STAT_INFO CB RMS: 2.139 ppm Count: 189 Average Difference: 0.133 +/- 2.141 ppm DATA CS_STAT_INFO HN RMS: 0.789 ppm Count: 208 Average Difference: -0.189 +/- 0.768 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): C 174.818 174.818 173.391 1.427 RESID 2 (S): CA 58.418 58.418 57.230 1.188 RESID 2 (S): CB 64.052 64.052 63.057 0.995 RESID 3 (A): N 125.940 125.940 127.852 -1.912 RESID 3 (A): C 177.844 177.844 176.566 1.278 RESID 3 (A): CA 52.489 52.489 50.880 1.609 RESID 3 (A): CB 19.149 19.149 20.416 -1.267 RESID 3 (A): H 8.433 8.433 7.837 0.596 RESID 4 (A): N 123.556 123.556 118.779 4.777 RESID 4 (A): C 177.920 177.920 176.179 1.741 RESID 4 (A): CA 52.100 52.100 52.475 -0.376 RESID 4 (A): CB 19.383 19.383 19.304 0.079 RESID 4 (A): H 8.263 8.263 8.281 -0.018 RESID 5 (D): N 120.523 120.523 117.317 3.206 RESID 5 (D): C 176.127 176.127 175.589 0.538 RESID 5 (D): CA 54.679 54.679 53.469 1.210 RESID 5 (D): CB 41.618 41.618 40.795 0.823 RESID 5 (D): H 8.261 8.261 7.835 0.426 RESID 6 (L): N 121.097 121.097 122.620 -1.523 RESID 6 (L): C 176.291 176.291 175.820 0.471 RESID 6 (L): CA 54.140 54.140 54.742 -0.602 RESID 6 (L): CB 43.298 43.298 40.752 2.546 RESID 6 (L): H 8.283 8.283 7.591 0.692 RESID 7 (E): N 121.518 121.518 124.989 -3.471 RESID 7 (E): C 176.537 176.537 175.614 0.923 RESID 7 (E): CA 54.411 54.411 55.219 -0.808 RESID 7 (E): CB 33.355 33.355 31.935 1.420 RESID 7 (E): H 9.137 9.137 8.390 0.747 RESID 8 (L): N 117.214 117.214 124.024 -6.810 RESID 8 (L): C 178.166 178.166 176.100 2.066 RESID 8 (L): CA 53.556 53.556 53.219 0.337 RESID 8 (L): CB 44.193 44.193 43.531 0.663 RESID 8 (L): H 8.295 8.295 8.039 0.256 RESID 9 (E): N 120.924 120.924 119.695 1.229 RESID 9 (E): C 175.277 175.277 175.057 0.220 RESID 9 (E): CA 55.153 55.153 53.613 1.540 RESID 9 (E): CB 34.328 34.328 33.172 1.156 RESID 9 (E): H 8.667 8.667 8.741 -0.074 RESID 10 (R): N 132.313 132.313 123.846 8.467 RESID 10 (R): C 175.970 175.970 175.505 0.465 RESID 10 (R): CA 59.205 59.205 56.703 2.502 RESID 10 (R): CB 28.592 28.592 30.326 -1.734 RESID 10 (R): H 9.451 9.451 8.627 0.824 RESID 11 (A): N 126.988 126.988 129.225 -2.237 RESID 11 (A): C 177.051 177.051 176.296 0.755 RESID 11 (A): CA 52.299 52.299 53.494 -1.195 RESID 11 (A): CB 23.608 23.608 19.801 3.807 RESID 11 (A): H 9.053 9.053 8.256 0.797 RESID 12 (A): N 116.145 116.145 119.406 -3.261 RESID 12 (A): C 175.963 175.963 174.906 1.057 RESID 12 (A): CA 51.944 51.944 51.680 0.264 RESID 12 (A): CB 22.415 22.415 20.319 2.096 RESID 12 (A): H 7.662 7.662 7.775 -0.113 RESID 13 (D): N 119.698 119.698 118.902 0.796 RESID 13 (D): C 176.304 176.304 175.410 0.894 RESID 13 (D): CA 54.141 54.141 53.017 1.124 RESID 13 (D): CB 41.541 41.541 42.648 -1.107 RESID 13 (D): H 8.554 8.554 8.277 0.277 RESID 14 (V): N 121.604 121.604 119.595 2.009 RESID 14 (V): C 174.782 174.782 175.206 -0.424 RESID 14 (V): CA 63.357 63.357 62.489 0.868 RESID 14 (V): CB 29.899 29.899 31.534 -1.635 RESID 14 (V): H 8.957 8.957 8.570 0.387 RESID 15 (K): N 124.201 124.201 127.717 -3.516 RESID 15 (K): C 173.508 173.508 174.833 -1.325 RESID 15 (K): CA 54.779 54.779 56.104 -1.325 RESID 15 (K): CB 34.011 34.011 35.027 -1.016 RESID 15 (K): H 6.963 6.963 8.051 -1.088 RESID 16 (W): N 123.000 123.000 129.970 -6.970 RESID 16 (W): C 176.334 176.334 175.059 1.275 RESID 16 (W): CA 57.322 57.322 57.237 0.085 RESID 16 (W): CB 29.141 29.141 29.032 0.109 RESID 16 (W): H 8.820 8.820 8.888 -0.068 RESID 17 (E): N 132.074 132.074 124.334 7.740 RESID 17 (E): C 176.750 176.750 174.785 1.965 RESID 17 (E): CA 54.573 54.573 56.166 -1.593 RESID 17 (E): CB 30.077 30.077 30.091 -0.014 RESID 17 (E): H 9.214 9.214 8.058 1.156 RESID 18 (D): N 126.592 126.592 120.971 5.621 RESID 18 (D): C 177.312 177.312 176.227 1.085 RESID 18 (D): CA 56.970 56.970 55.628 1.342 RESID 18 (D): CB 41.184 41.184 41.197 -0.013 RESID 18 (D): H 8.734 8.734 8.052 0.682 RESID 19 (Q): N 117.887 117.887 117.363 0.524 RESID 19 (Q): C 175.210 175.210 174.039 1.171 RESID 19 (Q): CA 55.079 55.079 55.585 -0.506 RESID 19 (Q): CB 27.577 27.577 29.869 -2.292 RESID 19 (Q): H 8.751 8.751 7.698 1.053 RESID 20 (A): N 123.133 123.133 122.576 0.557 RESID 20 (A): C 177.872 177.872 176.388 1.484 RESID 20 (A): CA 51.939 51.939 52.949 -1.010 RESID 20 (A): CB 20.176 20.176 17.311 2.865 RESID 20 (A): H 7.358 7.358 7.750 -0.392 RESID 21 (E): N 121.158 121.158 121.912 -0.754 RESID 21 (E): C 174.814 174.814 175.310 -0.496 RESID 21 (E): CA 56.439 56.439 55.000 1.439 RESID 21 (E): CB 30.540 30.540 32.646 -2.106 RESID 21 (E): H 8.068 8.068 8.091 -0.023 RESID 22 (I): N 123.532 123.532 124.013 -0.481 RESID 22 (I): C 177.749 177.749 175.690 2.059 RESID 22 (I): CA 59.762 59.762 59.703 0.059 RESID 22 (I): CB 38.823 38.823 39.813 -0.990 RESID 22 (I): H 8.253 8.253 8.536 -0.283 RESID 23 (S): N 120.415 120.415 122.482 -2.067 RESID 23 (S): C 178.931 178.931 175.469 3.462 RESID 23 (S): CA 57.297 57.297 56.769 0.528 RESID 23 (S): CB 65.028 65.028 64.451 0.577 RESID 23 (S): H 8.826 8.826 8.197 0.629 RESID 24 (G): N 109.637 109.637 107.994 1.643 RESID 24 (G): C 173.968 173.968 174.300 -0.332 RESID 24 (G): CA 44.986 44.986 45.085 -0.099 RESID 24 (G): H 8.344 8.344 8.337 0.007 RESID 25 (S): N 114.322 114.322 114.994 -0.672 RESID 25 (S): C 173.083 173.083 173.807 -0.724 RESID 25 (S): CA 57.817 57.817 58.446 -0.629 RESID 25 (S): CB 64.378 64.378 62.459 1.919 RESID 25 (S): H 7.512 7.512 8.172 -0.660 RESID 26 (S): N 112.681 112.681 120.733 -8.052 RESID 26 (S): C 172.520 172.520 173.202 -0.682 RESID 26 (S): CA 54.532 54.532 57.332 -2.800 RESID 26 (S): CB 63.513 63.513 63.106 0.407 RESID 26 (S): H 8.390 8.390 8.360 0.030 RESID 27 (P): C 175.326 175.326 176.511 -1.185 RESID 27 (P): CA 62.891 62.891 62.485 0.406 RESID 27 (P): CB 32.122 32.122 32.057 0.065 RESID 28 (I): N 117.805 117.805 119.091 -1.286 RESID 28 (I): C 176.830 176.830 176.310 0.520 RESID 28 (I): CA 60.928 60.928 60.665 0.263 RESID 28 (I): CB 38.464 38.464 37.201 1.263 RESID 28 (I): H 8.068 8.068 8.156 -0.088 RESID 29 (L): N 126.813 126.813 128.015 -1.202 RESID 29 (L): C 176.201 176.201 175.684 0.517 RESID 29 (L): CA 53.655 53.655 53.715 -0.060 RESID 29 (L): CB 46.154 46.154 45.734 0.419 RESID 29 (L): H 8.740 8.740 8.402 0.338 RESID 30 (S): N 118.818 118.818 115.907 2.911 RESID 30 (S): CA 58.364 58.364 57.294 1.070 RESID 30 (S): CB 63.522 63.522 63.596 -0.074 RESID 30 (S): H 8.920 8.920 8.407 0.513 RESID 31 (I): N 119.416 119.416 125.708 -6.292 RESID 31 (I): C 176.112 176.112 174.812 1.300 RESID 31 (I): CA 58.478 58.478 58.541 -0.063 RESID 31 (I): CB 42.961 42.961 41.531 1.430 RESID 31 (I): H 8.291 8.291 8.122 0.169 RESID 32 (T): N 115.858 115.858 118.830 -2.972 RESID 32 (T): C 173.764 173.764 173.797 -0.033 RESID 32 (T): CA 60.786 60.786 61.352 -0.566 RESID 32 (T): CB 70.836 70.836 68.758 2.078 RESID 32 (T): H 8.908 8.908 8.303 0.605 RESID 33 (I): N 124.516 124.516 128.226 -3.710 RESID 33 (I): C 177.171 177.171 174.184 2.987 RESID 33 (I): CA 61.153 61.153 58.894 2.259 RESID 33 (I): CB 39.260 39.260 41.506 -2.246 RESID 33 (I): H 8.623 8.623 8.087 0.536 RESID 34 (S): N 123.627 123.627 121.089 2.538 RESID 34 (S): C 176.264 176.264 172.592 3.672 RESID 34 (S): CA 58.294 58.294 57.109 1.185 RESID 34 (S): CB 64.470 64.470 65.110 -0.640 RESID 34 (S): H 8.832 8.832 9.045 -0.213 RESID 35 (E): N 119.589 119.589 120.319 -0.730 RESID 35 (E): C 176.550 176.550 176.691 -0.141 RESID 35 (E): CA 59.132 59.132 58.237 0.895 RESID 35 (E): CB 28.634 28.634 30.067 -1.433 RESID 35 (E): H 8.838 8.838 8.548 0.290 RESID 36 (D): N 114.406 114.406 121.474 -7.068 RESID 36 (D): C 177.064 177.064 175.734 1.330 RESID 36 (D): CA 52.677 52.677 54.250 -1.573 RESID 36 (D): CB 39.890 39.890 40.144 -0.254 RESID 36 (D): H 7.709 7.709 8.859 -1.150 RESID 37 (G): N 107.447 107.447 104.983 2.464 RESID 37 (G): C 175.396 175.396 174.053 1.343 RESID 37 (G): CA 46.784 46.784 45.464 1.320 RESID 37 (G): H 8.064 8.064 8.402 -0.338 RESID 38 (S): N 116.895 116.895 115.581 1.314 RESID 38 (S): C 174.769 174.769 173.455 1.314 RESID 38 (S): CA 58.731 58.731 57.624 1.107 RESID 38 (S): CB 63.539 63.539 64.147 -0.608 RESID 38 (S): H 8.033 8.033 7.998 0.035 RESID 39 (M): N 125.939 125.939 120.896 5.043 RESID 39 (M): C 176.098 176.098 174.219 1.879 RESID 39 (M): CA 55.144 55.144 54.584 0.560 RESID 39 (M): CB 34.528 34.528 37.500 -2.972 RESID 39 (M): H 9.170 9.170 8.274 0.896 RESID 40 (S): N 114.565 114.565 113.497 1.068 RESID 40 (S): C 173.430 173.430 172.165 1.265 RESID 40 (S): CA 57.071 57.071 57.714 -0.643 RESID 40 (S): CB 65.778 65.778 65.290 0.488 RESID 40 (S): H 8.443 8.443 9.053 -0.610 RESID 41 (I): N 124.144 124.144 122.547 1.597 RESID 41 (I): C 177.097 177.097 175.104 1.993 RESID 41 (I): CA 62.405 62.405 59.308 3.097 RESID 41 (I): CB 37.829 37.829 38.020 -0.191 RESID 41 (I): H 8.910 8.910 8.564 0.346 RESID 42 (K): N 129.562 129.562 128.865 0.697 RESID 42 (K): C 176.844 176.844 175.903 0.941 RESID 42 (K): CA 57.101 57.101 57.805 -0.704 RESID 42 (K): CB 32.713 32.713 30.357 2.356 RESID 42 (K): H 8.661 8.661 8.980 -0.319 RESID 46 (E): H 8.296 8.296 8.519 -0.223 RESID 47 (E): N 122.151 122.151 118.732 3.419 RESID 47 (E): C 177.260 177.260 174.786 2.474 RESID 47 (E): CA 56.772 56.772 55.702 1.071 RESID 47 (E): CB 29.912 29.912 31.795 -1.883 RESID 47 (E): H 8.471 8.471 8.355 0.116 RESID 48 (Q): N 121.644 121.644 121.140 0.504 RESID 48 (Q): C 176.917 176.917 174.975 1.942 RESID 48 (Q): CA 55.839 55.839 54.842 0.997 RESID 48 (Q): CB 29.274 29.274 31.815 -2.541 RESID 48 (Q): H 8.486 8.486 8.317 0.169 RESID 49 (T): N 115.991 115.991 114.753 1.238 RESID 49 (T): C 175.373 175.373 175.652 -0.279 RESID 49 (T): CA 61.987 61.987 61.577 0.410 RESID 49 (T): CB 69.915 69.915 69.380 0.535 RESID 49 (T): H 8.271 8.271 8.318 -0.047 RESID 50 (L): N 124.864 124.864 118.285 6.579 RESID 50 (L): C 178.744 178.744 176.810 1.934 RESID 50 (L): CA 55.600 55.600 56.126 -0.526 RESID 50 (L): CB 41.789 41.789 41.149 0.640 RESID 50 (L): H 8.387 8.387 8.569 -0.182 RESID 51 (G): N 109.791 109.791 105.660 4.131 RESID 51 (G): C 175.578 175.578 172.505 3.073 RESID 51 (G): CA 45.461 45.461 44.352 1.109 RESID 51 (G): H 8.442 8.442 7.829 0.613 RESID 54 (G): C 175.240 175.240 172.412 2.828 RESID 54 (G): CA 44.919 44.919 44.828 0.091 RESID 55 (S): N 115.566 115.566 115.270 0.296 RESID 55 (S): C 176.034 176.034 173.969 2.065 RESID 55 (S): CA 58.579 58.579 57.248 1.331 RESID 55 (S): CB 63.944 63.944 66.660 -2.716 RESID 55 (S): H 8.364 8.364 8.408 -0.044 RESID 56 (G): N 110.809 110.809 107.762 3.047 RESID 56 (G): C 175.569 175.569 172.610 2.959 RESID 56 (G): CA 45.599 45.599 45.016 0.583 RESID 56 (G): H 8.533 8.533 8.721 -0.188 RESID 59 (G): C 174.320 174.320 174.523 -0.203 RESID 59 (G): CA 45.298 45.298 44.859 0.439 RESID 60 (E): N 121.154 121.154 122.541 -1.387 RESID 60 (E): C 177.130 177.130 176.635 0.495 RESID 60 (E): CA 56.817 56.817 56.750 0.067 RESID 60 (E): CB 29.884 29.884 30.191 -0.307 RESID 60 (E): H 8.309 8.309 8.006 0.303 RESID 61 (F): N 120.679 120.679 118.704 1.975 RESID 61 (F): C 176.283 176.283 176.353 -0.070 RESID 61 (F): CA 57.649 57.649 58.567 -0.918 RESID 61 (F): CB 39.121 39.121 37.858 1.263 RESID 61 (F): H 8.336 8.336 7.572 0.764 RESID 62 (A): N 126.042 126.042 122.269 3.773 RESID 62 (A): C 178.416 178.416 177.230 1.186 RESID 62 (A): CA 52.718 52.718 53.574 -0.856 RESID 62 (A): CB 19.000 19.000 18.364 0.636 RESID 62 (A): H 8.117 8.117 8.605 -0.488 RESID 63 (G): N 107.177 107.177 105.897 1.280 RESID 63 (G): C 174.354 174.354 173.118 1.236 RESID 63 (G): CA 45.255 45.255 44.833 0.422 RESID 63 (G): H 7.633 7.633 7.996 -0.363 RESID 64 (V): N 119.038 119.038 118.996 0.042 RESID 64 (V): C 176.436 176.436 174.257 2.179 RESID 64 (V): CA 62.228 62.228 62.770 -0.542 RESID 64 (V): CB 32.332 32.332 32.061 0.271 RESID 64 (V): H 7.828 7.828 8.228 -0.400 RESID 65 (L): N 125.286 125.286 114.563 10.723 RESID 65 (L): C 177.003 177.003 175.518 1.485 RESID 65 (L): CA 54.757 54.757 53.594 1.163 RESID 65 (L): CB 41.759 41.759 43.090 -1.331 RESID 65 (L): H 8.108 8.108 7.830 0.278 RESID 66 (W): N 121.659 121.659 123.654 -1.995 RESID 66 (W): C 176.126 176.126 174.504 1.622 RESID 66 (W): CA 56.961 56.961 55.460 1.501 RESID 66 (W): CB 29.776 29.776 31.093 -1.317 RESID 66 (W): H 7.952 7.952 8.591 -0.639 RESID 67 (D): N 121.666 121.666 116.899 4.767 RESID 67 (D): C 176.127 176.127 174.394 1.733 RESID 67 (D): CA 54.200 54.200 53.941 0.259 RESID 67 (D): CB 41.457 41.457 41.343 0.115 RESID 67 (D): H 8.266 8.266 8.140 0.126 RESID 68 (V): N 121.036 121.036 119.811 1.225 RESID 68 (V): C 175.255 175.255 174.265 0.990 RESID 68 (V): CA 59.916 59.916 58.196 1.720 RESID 68 (V): CB 32.229 32.229 33.632 -1.403 RESID 68 (V): H 7.954 7.954 8.224 -0.270 RESID 69 (P): C 177.494 177.494 176.067 1.427 RESID 69 (P): CA 63.246 63.246 63.294 -0.048 RESID 69 (P): CB 31.634 31.634 30.604 1.030 RESID 70 (S): N 117.420 117.420 118.786 -1.366 RESID 70 (S): C 172.881 172.881 172.183 0.698 RESID 70 (S): CA 56.807 56.807 55.175 1.632 RESID 70 (S): CB 63.403 63.403 65.327 -1.924 RESID 70 (S): H 8.402 8.402 7.962 0.440 RESID 73 (P): C 177.762 177.762 178.021 -0.259 RESID 73 (P): CA 63.000 63.000 64.684 -1.684 RESID 73 (P): CB 31.595 31.595 31.369 0.226 RESID 74 (V): N 119.837 119.837 116.639 3.198 RESID 74 (V): C 177.459 177.459 177.478 -0.019 RESID 74 (V): CA 62.384 62.384 63.951 -1.567 RESID 74 (V): CB 32.410 32.410 31.740 0.670 RESID 74 (V): H 8.187 8.187 7.766 0.421 RESID 75 (G): N 112.072 112.072 107.123 4.949 RESID 75 (G): C 174.507 174.507 175.036 -0.529 RESID 75 (G): CA 45.145 45.145 45.864 -0.719 RESID 75 (G): H 8.430 8.430 7.869 0.561 RESID 76 (K): N 121.004 121.004 120.545 0.459 RESID 76 (K): C 177.041 177.041 175.884 1.157 RESID 76 (K): CA 56.142 56.142 54.986 1.156 RESID 76 (K): CB 32.895 32.895 30.591 2.304 RESID 76 (K): H 8.207 8.207 7.671 0.536 RESID 77 (A): N 124.982 124.982 121.017 3.965 RESID 77 (A): C 178.111 178.111 176.811 1.300 RESID 77 (A): CA 52.860 52.860 52.898 -0.038 RESID 77 (A): CB 18.986 18.986 17.687 1.299 RESID 77 (A): H 8.431 8.431 8.025 0.406 RESID 81 (D): N 119.416 119.416 113.912 5.504 RESID 81 (D): C 177.906 177.906 174.878 3.028 RESID 81 (D): CA 55.828 55.828 54.655 1.173 RESID 81 (D): CB 40.359 40.359 43.348 -2.989 RESID 81 (D): H 7.783 7.783 8.130 -0.347 RESID 82 (G): N 107.560 107.560 108.509 -0.949 RESID 82 (G): C 172.007 172.007 172.583 -0.576 RESID 82 (G): CA 45.403 45.403 44.917 0.486 RESID 82 (G): H 8.798 8.798 8.618 0.180 RESID 83 (A): N 122.533 122.533 125.187 -2.654 RESID 83 (A): C 177.344 177.344 176.039 1.305 RESID 83 (A): CA 50.920 50.920 51.959 -1.039 RESID 83 (A): CB 19.604 19.604 20.443 -0.839 RESID 83 (A): H 9.377 9.377 7.881 1.496 RESID 84 (Y): N 122.717 122.717 121.979 0.738 RESID 84 (Y): C 175.579 175.579 175.409 0.170 RESID 84 (Y): CA 57.131 57.131 57.008 0.123 RESID 84 (Y): CB 42.788 42.788 42.727 0.060 RESID 84 (Y): H 9.506 9.506 8.912 0.594 RESID 85 (R): N 116.594 116.594 122.441 -5.847 RESID 85 (R): C 175.587 175.587 175.337 0.250 RESID 85 (R): CA 55.330 55.330 55.975 -0.645 RESID 85 (R): CB 32.676 32.676 30.945 1.731 RESID 85 (R): H 9.170 9.170 8.865 0.305 RESID 86 (I): N 121.076 121.076 126.924 -5.848 RESID 86 (I): C 176.096 176.096 175.188 0.908 RESID 86 (I): CA 61.131 61.131 60.674 0.457 RESID 86 (I): CB 38.654 38.654 38.776 -0.122 RESID 86 (I): H 8.816 8.816 8.618 0.198 RESID 87 (K): N 126.301 126.301 126.622 -0.321 RESID 87 (K): C 174.688 174.688 175.053 -0.365 RESID 87 (K): CA 54.547 54.547 53.877 0.670 RESID 87 (K): CB 35.732 35.732 35.464 0.268 RESID 87 (K): H 9.562 9.562 8.875 0.687 RESID 88 (Q): N 121.343 121.343 122.496 -1.153 RESID 88 (Q): C 176.135 176.135 174.252 1.883 RESID 88 (Q): CA 54.389 54.389 55.288 -0.899 RESID 88 (Q): CB 32.781 32.781 29.236 3.545 RESID 88 (Q): H 9.180 9.180 8.661 0.519 RESID 89 (K): N 131.180 131.180 129.773 1.407 RESID 89 (K): C 176.300 176.300 176.108 0.192 RESID 89 (K): CA 57.509 57.509 54.888 2.621 RESID 89 (K): CB 32.282 32.282 33.618 -1.337 RESID 89 (K): H 9.184 9.184 8.145 1.039 RESID 90 (G): N 115.574 115.574 111.872 3.702 RESID 90 (G): C 175.100 175.100 174.722 0.378 RESID 90 (G): CA 44.353 44.353 44.083 0.270 RESID 90 (G): H 7.976 7.976 8.154 -0.178 RESID 91 (I): N 120.578 120.578 123.026 -2.448 RESID 91 (I): C 176.607 176.607 175.248 1.359 RESID 91 (I): CA 58.446 58.446 61.139 -2.693 RESID 91 (I): CB 37.677 37.677 34.701 2.976 RESID 91 (I): H 8.412 8.412 8.737 -0.325 RESID 92 (L): N 118.690 118.690 122.657 -3.967 RESID 92 (L): C 177.453 177.453 175.366 2.087 RESID 92 (L): CA 54.556 54.556 55.792 -1.236 RESID 92 (L): CB 41.478 41.478 43.530 -2.052 RESID 92 (L): H 8.300 8.300 8.183 0.117 RESID 93 (G): N 107.203 107.203 106.578 0.625 RESID 93 (G): C 174.004 174.004 171.676 2.328 RESID 93 (G): CA 44.548 44.548 45.088 -0.540 RESID 93 (G): H 7.405 7.405 7.357 0.048 RESID 94 (Y): N 120.715 120.715 118.792 1.923 RESID 94 (Y): C 177.338 177.338 175.100 2.238 RESID 94 (Y): CA 58.629 58.629 56.577 2.052 RESID 94 (Y): CB 40.670 40.670 41.618 -0.948 RESID 94 (Y): H 8.964 8.964 8.570 0.394 RESID 95 (S): N 115.389 115.389 117.965 -2.576 RESID 95 (S): C 174.208 174.208 173.693 0.515 RESID 95 (S): CA 57.526 57.526 57.481 0.045 RESID 95 (S): CB 65.490 65.490 64.997 0.493 RESID 95 (S): H 8.603 8.603 8.881 -0.278 RESID 96 (Q): N 125.159 125.159 126.660 -1.501 RESID 96 (Q): CA 56.214 56.214 57.530 -1.316 RESID 96 (Q): CB 28.207 28.207 28.392 -0.185 RESID 96 (Q): H 9.368 9.368 8.701 0.667 RESID 97 (I): N 119.920 119.920 116.464 3.456 RESID 97 (I): C 175.406 175.406 175.396 0.010 RESID 97 (I): CA 60.743 60.743 59.983 0.760 RESID 97 (I): CB 38.883 38.883 39.564 -0.681 RESID 97 (I): H 8.646 8.646 8.324 0.322 RESID 98 (G): N 107.772 107.772 107.754 0.018 RESID 98 (G): C 171.754 171.754 172.031 -0.277 RESID 98 (G): CA 46.304 46.304 45.937 0.367 RESID 98 (G): H 7.696 7.696 7.884 -0.188 RESID 99 (A): N 123.594 123.594 121.090 2.504 RESID 99 (A): C 176.061 176.061 175.312 0.749 RESID 99 (A): CA 50.975 50.975 51.364 -0.389 RESID 99 (A): CB 23.502 23.502 22.455 1.047 RESID 99 (A): H 9.138 9.138 8.346 0.792 RESID 100 (G): N 104.159 104.159 106.024 -1.865 RESID 100 (G): C 173.928 173.928 172.057 1.871 RESID 100 (G): CA 46.905 46.905 45.353 1.552 RESID 100 (G): H 8.789 8.789 8.715 0.074 RESID 101 (V): N 115.725 115.725 122.386 -6.661 RESID 101 (V): C 175.575 175.575 174.952 0.623 RESID 101 (V): CA 59.960 59.960 62.118 -2.158 RESID 101 (V): CB 36.539 36.539 32.708 3.832 RESID 101 (V): H 8.390 8.390 8.388 0.002 RESID 102 (Y): N 134.432 134.432 131.118 3.314 RESID 102 (Y): C 175.713 175.713 173.686 2.027 RESID 102 (Y): CA 57.449 57.449 57.129 0.320 RESID 102 (Y): CB 41.243 41.243 41.107 0.136 RESID 102 (Y): H 10.090 10.090 9.271 0.819 RESID 103 (K): N 127.768 127.768 127.596 0.172 RESID 103 (K): C 175.474 175.474 175.897 -0.423 RESID 103 (K): CA 56.447 56.447 54.048 2.399 RESID 103 (K): CB 36.408 36.408 34.310 2.098 RESID 103 (K): H 8.975 8.975 8.649 0.326 RESID 104 (E): N 126.073 126.073 124.836 1.237 RESID 104 (E): C 177.314 177.314 176.545 0.769 RESID 104 (E): CA 56.763 56.763 59.078 -2.316 RESID 104 (E): CB 27.964 27.964 29.042 -1.078 RESID 104 (E): H 9.303 9.303 9.055 0.248 RESID 105 (G): N 104.651 104.651 105.605 -0.954 RESID 105 (G): C 174.420 174.420 172.644 1.776 RESID 105 (G): CA 45.847 45.847 45.377 0.470 RESID 105 (G): H 8.586 8.586 7.966 0.620 RESID 106 (T): N 117.019 117.019 117.366 -0.347 RESID 106 (T): C 172.846 172.846 172.209 0.637 RESID 106 (T): CA 60.955 60.955 61.693 -0.738 RESID 106 (T): CB 71.878 71.878 71.507 0.371 RESID 106 (T): H 7.478 7.478 7.593 -0.115 RESID 107 (F): N 126.127 126.127 129.084 -2.957 RESID 107 (F): C 173.267 173.267 173.574 -0.307 RESID 107 (F): CA 57.375 57.375 56.196 1.179 RESID 107 (F): CB 40.046 40.046 41.735 -1.689 RESID 107 (F): H 9.007 9.007 9.025 -0.018 RESID 108 (H): N 126.799 126.799 129.903 -3.104 RESID 108 (H): C 174.178 174.178 173.296 0.882 RESID 108 (H): CA 55.778 55.778 54.397 1.381 RESID 108 (H): CB 30.587 30.587 32.542 -1.955 RESID 108 (H): H 7.972 7.972 8.789 -0.817 RESID 109 (T): N 116.641 116.641 119.321 -2.680 RESID 109 (T): C 173.754 173.754 173.279 0.475 RESID 109 (T): CA 60.602 60.602 58.930 1.672 RESID 109 (T): CB 67.918 67.918 69.859 -1.941 RESID 109 (T): H 8.946 8.946 8.147 0.799 RESID 110 (M): N 116.709 116.709 118.119 -1.410 RESID 110 (M): C 177.998 177.998 176.006 1.992 RESID 110 (M): CA 55.200 55.200 54.670 0.530 RESID 110 (M): CB 33.671 33.671 34.636 -0.965 RESID 110 (M): H 8.638 8.638 8.356 0.282 RESID 111 (W): N 125.294 125.294 123.015 2.279 RESID 111 (W): C 178.725 178.725 178.033 0.692 RESID 111 (W): CA 61.379 61.379 60.732 0.647 RESID 111 (W): CB 27.279 27.279 31.132 -3.853 RESID 111 (W): H 7.426 7.426 8.352 -0.926 RESID 112 (H): N 111.409 111.409 116.301 -4.892 RESID 112 (H): C 175.936 175.936 175.581 0.355 RESID 112 (H): CA 58.899 58.899 58.351 0.548 RESID 112 (H): CB 28.972 28.972 29.404 -0.432 RESID 112 (H): H 9.145 9.145 7.986 1.159 RESID 113 (V): N 119.200 119.200 117.703 1.497 RESID 113 (V): C 176.295 176.295 176.056 0.239 RESID 113 (V): CA 65.278 65.278 64.080 1.198 RESID 113 (V): CB 30.980 30.980 32.003 -1.023 RESID 113 (V): H 7.044 7.044 7.431 -0.387 RESID 114 (T): N 100.665 100.665 115.261 -14.596 RESID 114 (T): CA 60.972 60.972 61.105 -0.133 RESID 114 (T): CB 69.811 69.811 70.108 -0.297 RESID 114 (T): H 6.258 6.258 7.568 -1.310 RESID 115 (R): N 120.963 120.963 126.115 -5.152 RESID 115 (R): C 176.193 176.193 175.675 0.518 RESID 115 (R): CA 56.335 56.335 54.688 1.647 RESID 115 (R): CB 31.507 31.507 27.793 3.714 RESID 115 (R): H 8.904 8.904 8.463 0.441 RESID 116 (G): N 100.910 100.910 106.152 -5.242 RESID 116 (G): C 173.731 173.731 173.631 0.100 RESID 116 (G): CA 44.962 44.962 44.738 0.224 RESID 116 (G): H 6.809 6.809 7.466 -0.657 RESID 117 (A): N 120.615 120.615 121.539 -0.924 RESID 117 (A): C 178.516 178.516 175.858 2.658 RESID 117 (A): CA 52.264 52.264 50.787 1.477 RESID 117 (A): CB 19.398 19.398 20.891 -1.493 RESID 117 (A): H 7.333 7.333 7.481 -0.148 RESID 118 (V): N 120.310 120.310 118.407 1.903 RESID 118 (V): C 174.718 174.718 175.357 -0.639 RESID 118 (V): CA 58.428 58.428 62.473 -4.045 RESID 118 (V): CB 31.917 31.917 33.189 -1.272 RESID 118 (V): H 8.421 8.421 8.196 0.225 RESID 119 (L): N 122.335 122.335 126.459 -4.124 RESID 119 (L): C 176.670 176.670 176.342 0.328 RESID 119 (L): CA 52.937 52.937 53.442 -0.505 RESID 119 (L): CB 44.403 44.403 43.761 0.642 RESID 119 (L): H 7.921 7.921 8.465 -0.544 RESID 120 (M): N 116.682 116.682 117.253 -0.571 RESID 120 (M): HA 4.313 4.313 5.141 -0.828 RESID 120 (M): CB 14.262 14.262 35.872 -21.610 RESID 120 (M): H 8.260 8.260 8.496 -0.236 RESID 121 (H): N 119.848 119.848 120.012 -0.164 RESID 121 (H): C 175.263 175.263 174.719 0.544 RESID 121 (H): CA 56.430 56.430 56.095 0.335 RESID 121 (H): CB 32.123 32.123 32.733 -0.610 RESID 121 (H): H 8.821 8.821 8.518 0.303 RESID 122 (K): N 128.348 128.348 124.901 3.447 RESID 122 (K): C 177.400 177.400 176.361 1.039 RESID 122 (K): CA 57.092 57.092 57.003 0.089 RESID 122 (K): CB 29.525 29.525 30.952 -1.427 RESID 122 (K): H 9.511 9.511 8.532 0.979 RESID 123 (G): N 104.334 104.334 103.316 1.018 RESID 123 (G): C 174.443 174.443 174.748 -0.305 RESID 123 (G): CA 45.310 45.310 44.982 0.328 RESID 123 (G): H 8.780 8.780 8.444 0.336 RESID 124 (K): N 121.861 121.861 123.290 -1.429 RESID 124 (K): C 175.658 175.658 176.131 -0.473 RESID 124 (K): CA 55.025 55.025 55.339 -0.314 RESID 124 (K): CB 33.198 33.198 32.122 1.076 RESID 124 (K): H 7.884 7.884 7.615 0.269 RESID 125 (R): N 123.381 123.381 125.740 -2.359 RESID 125 (R): C 177.103 177.103 175.985 1.118 RESID 125 (R): CA 56.187 56.187 55.205 0.982 RESID 125 (R): CB 31.811 31.811 29.889 1.923 RESID 125 (R): H 8.408 8.408 8.555 -0.147 RESID 126 (I): N 125.675 125.675 127.150 -1.475 RESID 126 (I): C 175.636 175.636 175.176 0.460 RESID 126 (I): CA 61.145 61.145 61.435 -0.290 RESID 126 (I): CB 39.048 39.048 37.738 1.310 RESID 126 (I): H 9.392 9.392 8.114 1.278 RESID 127 (E): N 125.106 125.106 128.161 -3.055 RESID 127 (E): C 175.572 175.572 174.865 0.707 RESID 127 (E): CA 54.564 54.564 53.043 1.521 RESID 127 (E): CB 29.392 29.392 29.598 -0.206 RESID 127 (E): H 8.656 8.656 8.548 0.108 RESID 129 (S): C 174.227 174.227 174.302 -0.075 RESID 129 (S): CA 59.132 59.132 60.497 -1.365 RESID 129 (S): CB 65.312 65.312 64.168 1.144 RESID 130 (W): N 123.643 123.643 119.746 3.897 RESID 130 (W): C 173.323 173.323 173.149 0.174 RESID 130 (W): CA 58.046 58.046 57.308 0.738 RESID 130 (W): CB 30.110 30.110 32.699 -2.589 RESID 130 (W): H 7.872 7.872 8.276 -0.404 RESID 131 (A): N 125.303 125.303 126.641 -1.338 RESID 131 (A): C 175.239 175.239 174.923 0.316 RESID 131 (A): CA 51.751 51.751 51.095 0.656 RESID 131 (A): CB 22.736 22.736 21.389 1.347 RESID 131 (A): H 7.125 7.125 7.490 -0.365 RESID 132 (D): N 117.019 117.019 126.745 -9.726 RESID 132 (D): C 176.939 176.939 176.368 0.571 RESID 132 (D): CA 53.270 53.270 54.045 -0.775 RESID 132 (D): CB 43.930 43.930 41.758 2.172 RESID 132 (D): H 7.478 7.478 8.586 -1.108 RESID 133 (V): N 125.305 125.305 124.428 0.877 RESID 133 (V): C 177.366 177.366 177.065 0.301 RESID 133 (V): CA 65.864 65.864 64.740 1.123 RESID 133 (V): CB 30.649 30.649 31.355 -0.706 RESID 133 (V): H 8.319 8.319 8.281 0.038 RESID 134 (K): N 120.649 120.649 117.667 2.982 RESID 134 (K): C 178.941 178.941 177.284 1.657 RESID 134 (K): CA 59.541 59.541 58.258 1.283 RESID 134 (K): CB 31.672 31.672 32.301 -0.629 RESID 134 (K): H 7.707 7.707 8.145 -0.438 RESID 135 (K): N 115.496 115.496 116.616 -1.120 RESID 135 (K): C 176.980 176.980 175.772 1.208 RESID 135 (K): CA 57.092 57.092 56.115 0.977 RESID 135 (K): CB 33.285 33.285 32.328 0.957 RESID 135 (K): H 7.589 7.589 8.027 -0.438 RESID 136 (D): N 116.809 116.809 117.144 -0.335 RESID 136 (D): C 175.653 175.653 174.924 0.729 RESID 136 (D): CA 54.359 54.359 55.258 -0.899 RESID 136 (D): CB 37.604 37.604 39.631 -2.027 RESID 136 (D): H 7.989 7.989 7.621 0.368 RESID 137 (L): N 117.085 117.085 117.909 -0.824 RESID 137 (L): C 175.118 175.118 174.785 0.333 RESID 137 (L): CA 54.467 54.467 54.133 0.334 RESID 137 (L): CB 46.512 46.512 46.482 0.030 RESID 137 (L): H 7.761 7.761 8.323 -0.562 RESID 138 (I): N 117.920 117.920 121.312 -3.392 RESID 138 (I): C 172.151 172.151 174.515 -2.364 RESID 138 (I): CA 60.392 60.392 59.976 0.416 RESID 138 (I): CB 41.626 41.626 41.199 0.427 RESID 138 (I): H 8.631 8.631 8.246 0.385 RESID 139 (S): N 120.911 120.911 120.503 0.408 RESID 139 (S): C 174.585 174.585 172.934 1.651 RESID 139 (S): CA 57.041 57.041 57.683 -0.642 RESID 139 (S): CB 67.794 67.794 66.158 1.636 RESID 139 (S): H 10.014 10.014 8.832 1.182 RESID 140 (Y): N 120.343 120.343 125.160 -4.817 RESID 140 (Y): C 176.448 176.448 176.065 0.383 RESID 140 (Y): CA 57.366 57.366 57.618 -0.252 RESID 140 (Y): CB 41.005 41.005 41.934 -0.929 RESID 140 (Y): H 9.434 9.434 8.755 0.679 RESID 141 (G): N 112.307 112.307 116.233 -3.926 RESID 141 (G): C 173.853 173.853 173.893 -0.040 RESID 141 (G): CA 46.067 46.067 45.151 0.916 RESID 141 (G): H 8.438 8.438 8.557 -0.119 RESID 142 (G): N 107.578 107.578 109.373 -1.795 RESID 142 (G): C 173.376 173.376 172.609 0.767 RESID 142 (G): CA 44.472 44.472 43.846 0.626 RESID 142 (G): H 7.476 7.476 7.757 -0.281 RESID 143 (G): N 105.755 105.755 105.325 0.430 RESID 143 (G): C 173.011 173.011 174.126 -1.115 RESID 143 (G): CA 43.928 43.928 43.655 0.273 RESID 143 (G): H 8.367 8.367 8.104 0.263 RESID 144 (W): N 119.398 119.398 123.674 -4.276 RESID 144 (W): C 179.015 179.015 174.278 4.737 RESID 144 (W): CA 59.983 59.983 57.234 2.749 RESID 144 (W): CB 29.717 29.717 28.792 0.925 RESID 144 (W): H 8.013 8.013 8.556 -0.543 RESID 145 (K): N 127.239 127.239 124.888 2.351 RESID 145 (K): C 177.583 177.583 173.873 3.710 RESID 145 (K): CA 54.198 54.198 55.255 -1.057 RESID 145 (K): CB 34.922 34.922 35.381 -0.459 RESID 145 (K): H 11.388 11.388 7.629 3.759 RESID 146 (L): N 117.331 117.331 117.231 0.100 RESID 146 (L): C 177.962 177.962 174.997 2.965 RESID 146 (L): CA 55.294 55.294 55.114 0.180 RESID 146 (L): CB 38.844 38.844 43.148 -4.304 RESID 146 (L): H 5.842 5.842 7.989 -2.147 RESID 147 (E): N 120.679 120.679 116.820 3.859 RESID 147 (E): C 177.813 177.813 175.569 2.244 RESID 147 (E): CA 56.067 56.067 56.996 -0.929 RESID 147 (E): CB 32.477 32.477 26.924 5.553 RESID 147 (E): H 9.137 9.137 8.116 1.021 RESID 148 (G): N 108.928 108.928 106.364 2.564 RESID 148 (G): C 173.596 173.596 172.615 0.981 RESID 148 (G): CA 46.572 46.572 44.296 2.276 RESID 148 (G): H 7.737 7.737 7.918 -0.181 RESID 149 (E): N 125.431 125.431 120.329 5.102 RESID 149 (E): C 176.088 176.088 175.445 0.643 RESID 149 (E): CA 54.544 54.544 54.650 -0.106 RESID 149 (E): CB 32.087 32.087 30.330 1.757 RESID 149 (E): H 8.778 8.778 8.220 0.558 RESID 150 (W): N 129.539 129.539 127.651 1.888 RESID 150 (W): C 175.394 175.394 175.751 -0.357 RESID 150 (W): CA 59.394 59.394 56.446 2.948 RESID 150 (W): CB 27.694 27.694 30.155 -2.461 RESID 150 (W): H 9.492 9.492 8.194 1.298 RESID 151 (K): N 130.080 130.080 129.246 0.834 RESID 151 (K): C 173.707 173.707 175.652 -1.945 RESID 151 (K): CA 53.896 53.896 55.214 -1.318 RESID 151 (K): CB 33.185 33.185 31.957 1.228 RESID 151 (K): H 7.342 7.342 8.445 -1.103 RESID 152 (E): N 121.134 121.134 124.983 -3.849 RESID 152 (E): C 177.820 177.820 176.287 1.533 RESID 152 (E): CA 57.624 57.624 56.645 0.979 RESID 152 (E): CB 28.808 28.808 27.955 0.853 RESID 152 (E): H 7.520 7.520 8.196 -0.676 RESID 153 (G): N 112.956 112.956 115.031 -2.075 RESID 153 (G): C 174.929 174.929 174.051 0.878 RESID 153 (G): CA 45.126 45.126 44.830 0.296 RESID 153 (G): H 7.877 7.877 8.016 -0.139 RESID 154 (E): N 119.757 119.757 121.882 -2.125 RESID 154 (E): C 178.104 178.104 175.775 2.329 RESID 154 (E): CA 56.330 56.330 55.822 0.508 RESID 154 (E): CB 30.049 30.049 30.801 -0.752 RESID 154 (E): H 7.888 7.888 7.801 0.087 RESID 155 (E): C 176.332 176.332 176.316 0.016 RESID 155 (E): CA 57.259 57.259 56.481 0.778 RESID 155 (E): CB 31.415 31.415 29.587 1.828 RESID 156 (V): N 109.669 109.669 117.634 -7.965 RESID 156 (V): C 175.639 175.639 174.933 0.706 RESID 156 (V): CA 58.758 58.758 60.354 -1.596 RESID 156 (V): CB 35.717 35.717 33.371 2.346 RESID 156 (V): H 8.815 8.815 8.317 0.498 RESID 157 (Q): N 116.392 116.392 120.922 -4.530 RESID 157 (Q): C 176.745 176.745 174.289 2.456 RESID 157 (Q): CA 53.863 53.863 54.229 -0.366 RESID 157 (Q): CB 29.762 29.762 29.927 -0.165 RESID 157 (Q): H 9.084 9.084 8.086 0.998 RESID 158 (V): N 121.041 121.041 121.664 -0.623 RESID 158 (V): C 175.316 175.316 174.752 0.564 RESID 158 (V): CA 61.477 61.477 60.958 0.520 RESID 158 (V): CB 31.391 31.391 35.745 -4.354 RESID 158 (V): H 8.896 8.896 8.685 0.211 RESID 159 (L): N 131.624 131.624 122.832 8.792 RESID 159 (L): C 173.643 173.643 176.245 -2.602 RESID 159 (L): CA 53.179 53.179 53.286 -0.107 RESID 159 (L): CB 39.144 39.144 41.137 -1.993 RESID 159 (L): H 8.280 8.280 8.373 -0.093 RESID 160 (A): N 123.063 123.063 127.544 -4.481 RESID 160 (A): C 179.069 179.069 177.039 2.030 RESID 160 (A): CA 52.516 52.516 51.527 0.989 RESID 160 (A): CB 16.726 16.726 18.980 -2.253 RESID 160 (A): H 7.798 7.798 8.866 -1.068 RESID 161 (L): N 129.664 129.664 126.884 2.780 RESID 161 (L): C 175.504 175.504 176.102 -0.598 RESID 161 (L): CA 52.168 52.168 54.139 -1.971 RESID 161 (L): CB 38.848 38.848 40.399 -1.551 RESID 161 (L): H 7.838 7.838 8.028 -0.190 RESID 162 (E): N 120.301 120.301 124.900 -4.599 RESID 162 (E): C 176.904 176.904 174.978 1.926 RESID 162 (E): CA 54.846 54.846 53.663 1.183 RESID 162 (E): CB 29.629 29.629 30.950 -1.321 RESID 162 (E): H 7.987 7.987 8.060 -0.073 RESID 163 (P): C 178.600 178.600 177.068 1.532 RESID 163 (P): CA 63.797 63.797 64.571 -0.774 RESID 163 (P): CB 31.636 31.636 31.278 0.358 RESID 164 (G): N 111.390 111.390 110.002 1.388 RESID 164 (G): C 174.128 174.128 173.768 0.360 RESID 164 (G): CA 45.905 45.905 45.385 0.520 RESID 164 (G): H 8.890 8.890 8.649 0.241 RESID 165 (K): N 118.153 118.153 119.404 -1.251 RESID 165 (K): C 177.003 177.003 174.852 2.151 RESID 165 (K): CA 53.747 53.747 54.341 -0.594 RESID 165 (K): CB 35.003 35.003 35.148 -0.145 RESID 165 (K): H 7.748 7.748 7.662 0.086 RESID 166 (N): N 120.270 120.270 118.908 1.362 RESID 166 (N): C 174.540 174.540 173.761 0.779 RESID 166 (N): CA 52.401 52.401 52.598 -0.197 RESID 166 (N): CB 36.257 36.257 37.957 -1.700 RESID 166 (N): H 8.753 8.753 8.540 0.213 RESID 167 (P): C 175.435 175.435 175.863 -0.428 RESID 167 (P): CA 63.809 63.809 62.782 1.027 RESID 167 (P): CB 31.247 31.247 31.252 -0.005 RESID 168 (R): N 122.982 122.982 126.297 -3.315 RESID 168 (R): C 172.844 172.844 175.991 -3.147 RESID 168 (R): CA 55.388 55.388 55.167 0.221 RESID 168 (R): CB 33.399 33.399 31.497 1.902 RESID 168 (R): H 7.881 7.881 8.153 -0.272 RESID 169 (A): N 126.914 126.914 130.777 -3.863 RESID 169 (A): C 177.504 177.504 176.448 1.056 RESID 169 (A): CA 50.426 50.426 52.206 -1.780 RESID 169 (A): CB 19.823 19.823 18.359 1.464 RESID 169 (A): H 8.492 8.492 8.363 0.129 RESID 170 (V): N 122.053 122.053 125.276 -3.223 RESID 170 (V): C 174.560 174.560 174.975 -0.415 RESID 170 (V): CA 61.814 61.814 60.734 1.080 RESID 170 (V): CB 33.817 33.817 35.281 -1.464 RESID 170 (V): H 8.449 8.449 9.209 -0.760 RESID 171 (Q): N 129.880 129.880 125.833 4.047 RESID 171 (Q): C 174.334 174.334 174.380 -0.046 RESID 171 (Q): CA 54.400 54.400 53.975 0.425 RESID 171 (Q): CB 30.968 30.968 31.822 -0.854 RESID 171 (Q): H 9.370 9.370 9.314 0.056 RESID 172 (T): N 117.396 117.396 118.804 -1.408 RESID 172 (T): C 171.373 171.373 173.099 -1.726 RESID 172 (T): CA 60.663 60.663 60.148 0.515 RESID 172 (T): CB 70.489 70.489 71.823 -1.333 RESID 172 (T): H 9.106 9.106 8.685 0.421 RESID 173 (K): N 127.433 127.433 126.643 0.790 RESID 173 (K): C 174.147 174.147 174.614 -0.467 RESID 173 (K): CA 53.075 53.075 53.498 -0.423 RESID 173 (K): CB 32.211 32.211 33.487 -1.276 RESID 173 (K): H 7.956 7.956 8.057 -0.101 RESID 174 (P): C 179.171 179.171 176.427 2.744 RESID 175 (G): N 107.331 107.331 111.199 -3.868 RESID 175 (G): C 173.176 173.176 172.061 1.115 RESID 175 (G): CA 43.346 43.346 44.175 -0.829 RESID 175 (G): H 8.669 8.669 8.317 0.352 RESID 176 (L): N 117.403 117.403 118.802 -1.399 RESID 176 (L): C 176.252 176.252 174.622 1.630 RESID 176 (L): CA 54.271 54.271 52.589 1.682 RESID 176 (L): CB 46.561 46.561 45.514 1.047 RESID 176 (L): H 8.561 8.561 8.034 0.527 RESID 177 (F): N 119.142 119.142 112.877 6.265 RESID 177 (F): C 176.576 176.576 174.509 2.067 RESID 177 (F): CA 53.325 53.325 55.211 -1.885 RESID 177 (F): CB 39.220 39.220 42.166 -2.946 RESID 177 (F): H 9.447 9.447 8.228 1.219 RESID 178 (K): N 122.467 122.467 124.434 -1.967 RESID 178 (K): C 177.014 177.014 176.230 0.784 RESID 178 (K): CA 55.933 55.933 56.164 -0.231 RESID 178 (K): CB 31.850 31.850 32.693 -0.843 RESID 178 (K): H 9.252 9.252 8.599 0.653 RESID 179 (T): N 115.155 115.155 122.036 -6.881 RESID 179 (T): C 176.117 176.117 174.675 1.442 RESID 179 (T): CA 59.964 59.964 61.196 -1.232 RESID 179 (T): CB 72.252 72.252 70.564 1.688 RESID 179 (T): H 8.049 8.049 8.321 -0.272 RESID 180 (N): C 176.004 176.004 175.966 0.038 RESID 180 (N): CA 55.133 55.133 56.143 -1.010 RESID 180 (N): CB 37.213 37.213 38.131 -0.918 RESID 181 (A): N 122.050 122.050 122.385 -0.335 RESID 181 (A): C 177.328 177.328 177.455 -0.127 RESID 181 (A): CA 51.689 51.689 53.812 -2.123 RESID 181 (A): CB 19.432 19.432 19.078 0.354 RESID 181 (A): H 8.341 8.341 8.216 0.125 RESID 182 (G): N 107.872 107.872 104.339 3.533 RESID 182 (G): C 174.632 174.632 172.750 1.882 RESID 182 (G): CA 44.560 44.560 45.359 -0.799 RESID 182 (G): H 7.488 7.488 7.875 -0.387 RESID 183 (T): N 116.595 116.595 115.988 0.607 RESID 183 (T): C 175.185 175.185 172.620 2.565 RESID 183 (T): CA 61.589 61.589 61.941 -0.352 RESID 183 (T): CB 70.938 70.938 70.114 0.824 RESID 183 (T): H 8.703 8.703 7.894 0.809 RESID 184 (I): N 123.398 123.398 121.899 1.499 RESID 184 (I): C 175.703 175.703 173.314 2.389 RESID 184 (I): CA 60.054 60.054 59.265 0.789 RESID 184 (I): CB 42.659 42.659 41.742 0.917 RESID 184 (I): H 9.096 9.096 8.690 0.406 RESID 185 (G): N 111.487 111.487 109.121 2.366 RESID 185 (G): C 172.577 172.577 172.035 0.542 RESID 185 (G): CA 46.608 46.608 44.507 2.101 RESID 185 (G): H 9.110 9.110 8.020 1.090 RESID 186 (A): N 123.555 123.555 121.572 1.983 RESID 186 (A): C 176.406 176.406 175.546 0.860 RESID 186 (A): CA 50.261 50.261 52.772 -2.511 RESID 186 (A): CB 19.975 19.975 20.702 -0.727 RESID 186 (A): H 7.027 7.027 8.392 -1.365 RESID 187 (V): N 116.461 116.461 118.734 -2.273 RESID 187 (V): C 175.719 175.719 174.138 1.581 RESID 187 (V): CA 59.099 59.099 61.696 -2.597 RESID 187 (V): CB 33.105 33.105 35.955 -2.850 RESID 187 (V): H 9.219 9.219 8.395 0.824 RESID 188 (S): N 127.219 127.219 123.577 3.642 RESID 188 (S): C 174.177 174.177 172.275 1.902 RESID 188 (S): CA 54.874 54.874 57.964 -3.090 RESID 188 (S): CB 62.360 62.360 63.643 -1.283 RESID 188 (S): H 9.724 9.724 8.790 0.934 RESID 189 (L): N 118.748 118.748 127.216 -8.468 RESID 189 (L): C 175.673 175.673 174.004 1.669 RESID 189 (L): CA 53.331 53.331 54.231 -0.900 RESID 189 (L): CB 46.549 46.549 44.958 1.591 RESID 189 (L): H 6.944 6.944 8.344 -1.400 RESID 190 (D): N 125.657 125.657 126.615 -0.958 RESID 190 (D): C 174.620 174.620 174.900 -0.280 RESID 190 (D): CA 53.305 53.305 54.060 -0.755 RESID 190 (D): CB 41.768 41.768 39.964 1.804 RESID 190 (D): H 8.769 8.769 8.432 0.337 RESID 191 (F): N 122.948 122.948 124.180 -1.232 RESID 191 (F): C 175.199 175.199 173.629 1.570 RESID 191 (F): CA 55.789 55.789 57.440 -1.651 RESID 191 (F): CB 42.202 42.202 42.745 -0.543 RESID 191 (F): H 7.378 7.378 7.720 -0.342 RESID 192 (S): N 114.285 114.285 118.142 -3.857 RESID 192 (S): CA 58.019 58.019 56.835 1.184 RESID 192 (S): CB 63.378 63.378 62.044 1.334 RESID 192 (S): H 9.366 9.366 7.188 2.178 RESID 194 (G): C 176.915 176.915 173.874 3.041 RESID 194 (G): CA 45.261 45.261 44.193 1.068 RESID 195 (T): N 119.714 119.714 115.433 4.281 RESID 195 (T): C 175.659 175.659 174.774 0.885 RESID 195 (T): CA 64.790 64.790 62.876 1.914 RESID 195 (T): CB 69.236 69.236 69.783 -0.547 RESID 195 (T): H 12.200 12.200 7.867 4.333 RESID 196 (S): N 130.630 130.630 122.005 8.625 RESID 196 (S): C 172.867 172.867 175.122 -2.255 RESID 196 (S): CA 59.657 59.657 59.312 0.345 RESID 196 (S): CB 68.024 68.024 61.353 6.671 RESID 196 (S): H 13.087 13.087 8.894 4.193 RESID 197 (G): N 112.205 112.205 111.630 0.575 RESID 197 (G): C 173.096 173.096 174.256 -1.160 RESID 197 (G): CA 44.597 44.597 45.069 -0.472 RESID 197 (G): H 10.195 10.195 8.169 2.026 RESID 198 (S): N 115.961 115.961 119.020 -3.059 RESID 198 (S): CA 59.973 59.973 58.020 1.953 RESID 198 (S): CB 61.772 61.772 62.817 -1.045 RESID 198 (S): H 8.504 8.504 7.970 0.534 RESID 199 (P): C 174.036 174.036 176.013 -1.977 RESID 199 (P): CA 63.142 63.142 63.030 0.112 RESID 199 (P): CB 32.279 32.279 32.382 -0.103 RESID 200 (I): N 119.711 119.711 123.375 -3.664 RESID 200 (I): C 176.606 176.606 175.708 0.898 RESID 200 (I): CA 60.377 60.377 61.200 -0.823 RESID 200 (I): CB 37.704 37.704 38.471 -0.767 RESID 200 (I): H 8.400 8.400 8.036 0.364 RESID 201 (I): N 125.963 125.963 127.378 -1.415 RESID 201 (I): C 176.163 176.163 174.226 1.937 RESID 201 (I): CA 60.409 60.409 59.957 0.452 RESID 201 (I): CB 42.245 42.245 40.335 1.910 RESID 201 (I): H 9.846 9.846 8.838 1.008 RESID 202 (D): N 122.065 122.065 119.751 2.314 RESID 202 (D): C 178.997 178.997 177.536 1.461 RESID 202 (D): CA 52.213 52.213 51.588 0.625 RESID 202 (D): CB 42.720 42.720 44.143 -1.423 RESID 202 (D): H 8.865 8.865 8.250 0.615 RESID 203 (K): N 115.843 115.843 120.751 -4.908 RESID 203 (K): C 178.991 178.991 177.724 1.267 RESID 203 (K): CA 57.952 57.952 58.721 -0.770 RESID 203 (K): CB 31.282 31.282 32.112 -0.830 RESID 203 (K): H 7.980 7.980 8.418 -0.438 RESID 204 (K): N 118.160 118.160 118.480 -0.320 RESID 204 (K): C 177.772 177.772 177.110 0.662 RESID 204 (K): CA 55.695 55.695 55.941 -0.246 RESID 204 (K): CB 31.283 31.283 32.106 -0.823 RESID 204 (K): H 7.784 7.784 7.774 0.010 RESID 205 (G): N 109.443 109.443 108.314 1.129 RESID 205 (G): C 174.581 174.581 173.581 1.000 RESID 205 (G): CA 45.755 45.755 45.536 0.219 RESID 205 (G): H 8.726 8.726 8.043 0.683 RESID 206 (K): N 119.625 119.625 120.208 -0.583 RESID 206 (K): C 176.298 176.298 175.993 0.305 RESID 206 (K): CA 54.207 54.207 54.467 -0.260 RESID 206 (K): CB 31.130 31.130 33.924 -2.794 RESID 206 (K): H 8.510 8.510 7.527 0.983 RESID 207 (V): N 123.120 123.120 126.685 -3.565 RESID 207 (V): C 177.560 177.560 175.608 1.952 RESID 207 (V): CA 62.691 62.691 63.415 -0.724 RESID 207 (V): CB 30.300 30.300 32.895 -2.595 RESID 207 (V): H 9.106 9.106 8.899 0.207 RESID 208 (V): N 120.501 120.501 123.787 -3.286 RESID 208 (V): C 175.408 175.408 175.373 0.035 RESID 208 (V): CA 60.500 60.500 62.573 -2.073 RESID 208 (V): CB 30.010 30.010 33.391 -3.381 RESID 208 (V): H 9.038 9.038 8.732 0.306 RESID 209 (G): N 104.406 104.406 106.233 -1.827 RESID 209 (G): C 170.504 170.504 171.845 -1.341 RESID 209 (G): CA 45.074 45.074 45.958 -0.884 RESID 209 (G): H 7.552 7.552 7.928 -0.376 RESID 210 (L): N 116.749 116.749 121.105 -4.356 RESID 210 (L): C 176.866 176.866 174.828 2.038 RESID 210 (L): CA 53.477 53.477 53.006 0.471 RESID 210 (L): CB 44.237 44.237 45.785 -1.548 RESID 210 (L): H 9.315 9.315 8.156 1.159 RESID 211 (Y): N 121.034 121.034 122.165 -1.131 RESID 211 (Y): C 175.398 175.398 175.589 -0.191 RESID 211 (Y): CA 58.441 58.441 60.237 -1.796 RESID 211 (Y): CB 41.028 41.028 39.648 1.380 RESID 211 (Y): H 8.805 8.805 8.277 0.528 RESID 212 (G): N 112.831 112.831 112.801 0.030 RESID 212 (G): C 172.822 172.822 173.408 -0.586 RESID 212 (G): CA 46.525 46.525 43.677 2.848 RESID 212 (G): H 8.115 8.115 7.567 0.548 RESID 213 (N): N 122.619 122.619 121.045 1.574 RESID 213 (N): C 174.870 174.870 175.511 -0.641 RESID 213 (N): CA 52.940 52.940 52.970 -0.030 RESID 213 (N): CB 40.948 40.948 37.883 3.064 RESID 213 (N): H 9.511 9.511 8.569 0.942 RESID 214 (G): N 112.816 112.816 112.599 0.217 RESID 214 (G): C 172.019 172.019 173.985 -1.966 RESID 214 (G): CA 46.870 46.870 45.253 1.617 RESID 214 (G): H 7.869 7.869 7.961 -0.092 RESID 215 (V): N 111.633 111.633 125.068 -13.435 RESID 215 (V): C 172.625 172.625 174.698 -2.073 RESID 215 (V): CA 58.982 58.982 60.687 -1.705 RESID 215 (V): CB 35.635 35.635 35.987 -0.352 RESID 215 (V): H 8.410 8.410 8.661 -0.251 RESID 216 (V): N 118.114 118.114 120.900 -2.786 RESID 216 (V): C 178.148 178.148 175.200 2.948 RESID 216 (V): CA 60.523 60.523 61.153 -0.630 RESID 216 (V): CB 32.628 32.628 30.399 2.229 RESID 216 (V): H 7.798 7.798 8.517 -0.719 RESID 217 (T): N 117.850 117.850 121.233 -3.383 RESID 217 (T): C 177.924 177.924 174.425 3.499 RESID 217 (T): CA 61.389 61.389 60.858 0.532 RESID 217 (T): CB 70.852 70.852 72.245 -1.393 RESID 217 (T): H 8.992 8.992 8.354 0.638 RESID 219 (S): N 111.213 111.213 113.809 -2.596 RESID 219 (S): C 175.554 175.554 174.279 1.275 RESID 219 (S): CA 58.476 58.476 58.629 -0.153 RESID 219 (S): CB 63.385 63.385 66.729 -3.344 RESID 219 (S): H 7.938 7.938 8.208 -0.270 RESID 220 (G): N 110.719 110.719 109.252 1.467 RESID 220 (G): C 174.196 174.196 172.887 1.309 RESID 220 (G): CA 44.906 44.906 46.076 -1.170 RESID 220 (G): H 8.123 8.123 7.688 0.435 RESID 221 (A): N 123.931 123.931 125.389 -1.458 RESID 221 (A): C 176.548 176.548 176.131 0.417 RESID 221 (A): CA 51.770 51.770 51.099 0.671 RESID 221 (A): CB 18.488 18.488 18.674 -0.186 RESID 221 (A): H 7.268 7.268 8.307 -1.039 RESID 222 (Y): N 122.796 122.796 129.057 -6.261 RESID 222 (Y): C 175.036 175.036 174.309 0.727 RESID 222 (Y): CA 58.043 58.043 56.749 1.294 RESID 222 (Y): CB 39.754 39.754 37.769 1.985 RESID 222 (Y): H 8.162 8.162 8.390 -0.228 RESID 223 (V): N 125.985 125.985 122.231 3.754 RESID 223 (V): C 175.171 175.171 173.998 1.173 RESID 223 (V): CA 60.198 60.198 59.805 0.393 RESID 223 (V): CB 33.258 33.258 34.438 -1.180 RESID 223 (V): H 7.957 7.957 8.534 -0.577 RESID 224 (S): N 117.035 117.035 119.627 -2.592 RESID 224 (S): C 176.078 176.078 172.940 3.138 RESID 224 (S): CA 55.947 55.947 56.581 -0.634 RESID 224 (S): CB 66.563 66.563 65.113 1.450 RESID 224 (S): H 8.507 8.507 8.513 -0.006 RESID 225 (A): N 129.675 129.675 125.148 4.527 RESID 225 (A): C 180.182 180.182 175.919 4.263 RESID 225 (A): CA 53.348 53.348 51.246 2.102 RESID 225 (A): CB 18.736 18.736 20.221 -1.485 RESID 225 (A): H 9.539 9.539 8.464 1.075 RESID 226 (I): N 122.435 122.435 117.366 5.069 RESID 226 (I): C 174.938 174.938 174.603 0.335 RESID 226 (I): CA 62.123 62.123 60.171 1.952 RESID 226 (I): CB 35.317 35.317 39.645 -4.328 RESID 226 (I): H 7.868 7.868 7.902 -0.034 RESID 227 (A): N 130.323 130.323 130.859 -0.536 RESID 227 (A): C 175.445 175.445 175.792 -0.347 RESID 227 (A): CA 53.407 53.407 50.529 2.878 RESID 227 (A): CB 20.555 20.555 20.560 -0.005 RESID 227 (A): H 7.464 7.464 8.434 -0.970 RESID 228 (Q): N 124.539 124.539 120.579 3.960 RESID 228 (Q): C 174.675 174.675 175.794 -1.119 RESID 228 (Q): CA 53.260 53.260 53.241 0.019 RESID 228 (Q): CB 33.316 33.316 31.770 1.546 RESID 228 (Q): H 8.308 8.308 8.425 -0.117 RESID 229 (T): N 118.345 118.345 113.518 4.827 RESID 229 (T): C 172.612 172.612 175.106 -2.494 RESID 229 (T): CA 59.803 59.803 63.421 -3.618 RESID 229 (T): CB 70.192 70.192 68.588 1.603 RESID 229 (T): H 8.040 8.040 8.204 -0.164 RESID 230 (E): N 121.363 121.363 125.588 -4.225 RESID 230 (E): C 176.736 176.736 176.834 -0.098 RESID 230 (E): CA 57.048 57.048 57.759 -0.711 RESID 230 (E): CB 29.811 29.811 30.303 -0.492 RESID 230 (E): H 7.787 7.787 8.932 -1.145 RESID 231 (K): N 122.827 122.827 118.924 3.903 RESID 231 (K): C 177.532 177.532 176.250 1.282 RESID 231 (K): CA 56.806 56.806 55.440 1.366 RESID 231 (K): CB 32.285 32.285 33.854 -1.569 RESID 231 (K): H 8.340 8.340 7.790 0.550 RESID 232 (S): N 120.023 120.023 115.547 4.476 RESID 232 (S): C 175.224 175.224 174.492 0.732 RESID 232 (S): CA 58.221 58.221 59.028 -0.807 RESID 232 (S): CB 63.872 63.872 61.532 2.340 RESID 232 (S): H 8.784 8.784 8.033 0.751 RESID 233 (I): N 123.262 123.262 124.137 -0.875 RESID 233 (I): C 176.907 176.907 174.999 1.908 RESID 233 (I): CA 61.030 61.030 61.255 -0.225 RESID 233 (I): CB 38.409 38.409 38.960 -0.551 RESID 233 (I): H 8.299 8.299 7.737 0.562 RESID 234 (E): N 124.479 124.479 119.492 4.987 RESID 234 (E): C 176.583 176.583 175.787 0.796 RESID 234 (E): CA 56.342 56.342 57.236 -0.894 RESID 234 (E): CB 30.060 30.060 28.162 1.899 RESID 234 (E): H 8.386 8.386 8.529 -0.143 RESID 235 (D): N 121.753 121.753 119.091 2.662 RESID 235 (D): C 176.217 176.217 175.708 0.509 RESID 235 (D): CA 54.345 54.345 53.989 0.356 RESID 235 (D): CB 41.157 41.157 41.249 -0.092 RESID 235 (D): H 8.365 8.365 8.537 -0.172 RESID 236 (N): N 119.728 119.728 119.133 0.595 RESID 236 (N): C 173.890 173.890 174.262 -0.372 RESID 236 (N): CA 51.358 51.358 51.358 0.000 RESID 236 (N): CB 38.745 38.745 38.827 -0.082 RESID 236 (N): H 8.412 8.412 7.840 0.572 RESID 237 (P): C 177.574 177.574 175.968 1.606 RESID 237 (P): CA 63.402 63.402 63.490 -0.088 RESID 237 (P): CB 31.773 31.773 30.501 1.272 RESID 238 (E): N 120.296 120.296 121.856 -1.560 RESID 238 (E): C 177.073 177.073 177.385 -0.312 RESID 238 (E): CA 56.671 56.671 56.114 0.557 RESID 238 (E): CB 29.638 29.638 29.339 0.299 RESID 238 (E): H 8.400 8.400 8.482 -0.082 RESID 239 (I): N 121.545 121.545 120.755 0.790 RESID 239 (I): C 175.973 175.973 176.013 -0.040 RESID 239 (I): CA 61.147 61.147 62.819 -1.672 RESID 239 (I): CB 38.523 38.523 38.364 0.159 RESID 239 (I): H 8.029 8.029 8.362 -0.333 N HA C CA CB H RESID 3 (A): -1.912 ----- 1.278 1.609 -1.267 0.596 RESID 4 (A): 4.777 ----- 1.741 -0.376 0.079 -0.018 RESID 5 (D): 3.206 ----- 0.538 1.210 0.823 0.426 RESID 6 (L): -1.523 ----- 0.471 -0.602 2.546 0.692 RESID 7 (E): -3.471 ----- 0.923 -0.808 1.420 0.747 RESID 8 (L): -6.810 ----- 2.066 0.337 0.663 0.256 RESID 9 (E): 1.229 ----- 0.220 1.540 1.156 -0.074 RESID 10 (R): 8.467 ----- 0.465 2.502 -1.734 0.824 RESID 11 (A): -2.237 ----- 0.755 -1.195 3.807 0.797 RESID 12 (A): -3.261 ----- 1.057 0.264 2.096 -0.113 RESID 13 (D): 0.796 ----- 0.894 1.124 -1.107 0.277 RESID 14 (V): 2.009 ----- -0.424 0.868 -1.635 0.387 RESID 15 (K): -3.516 ----- -1.325 -1.325 -1.016 -1.088 RESID 16 (W): -6.970 ----- 1.275 0.085 0.109 -0.068 RESID 17 (E): 7.740 ----- 1.965 -1.593 -0.014 1.156 RESID 18 (D): 5.621 ----- 1.085 1.342 -0.013 0.682 RESID 19 (Q): 0.524 ----- 1.171 -0.506 -2.292 1.053 RESID 20 (A): 0.557 ----- 1.484 -1.010 2.865 -0.392 RESID 21 (E): -0.754 ----- -0.496 1.439 -2.106 -0.023 RESID 22 (I): -0.481 ----- 2.059 0.059 -0.990 -0.283 RESID 23 (S): -2.067 ----- 3.462 0.528 0.577 0.629 RESID 24 (G): 1.643 ----- -0.332 -0.099 ----- 0.007 RESID 25 (S): -0.672 ----- -0.724 -0.629 1.919 -0.660 RESID 26 (S): -8.052 ----- -0.682 -2.800 0.407 0.030 RESID 27 (P): ----- ----- -1.185 0.406 0.065 ----- RESID 28 (I): -1.286 ----- 0.520 0.263 1.263 -0.088 RESID 29 (L): -1.202 ----- 0.517 -0.060 0.419 0.338 RESID 30 (S): 2.911 ----- ----- 1.070 -0.074 0.513 RESID 31 (I): -6.292 ----- 1.300 -0.063 1.430 0.169 RESID 32 (T): -2.972 ----- -0.033 -0.566 2.078 0.605 RESID 33 (I): -3.710 ----- 2.987 2.259 -2.246 0.536 RESID 34 (S): 2.538 ----- 3.672 1.185 -0.640 -0.213 RESID 35 (E): -0.730 ----- -0.141 0.895 -1.433 0.290 RESID 36 (D): -7.068 ----- 1.330 -1.573 -0.254 -1.150 RESID 37 (G): 2.464 ----- 1.343 1.320 ----- -0.338 RESID 38 (S): 1.314 ----- 1.314 1.107 -0.608 0.035 RESID 39 (M): 5.043 ----- 1.879 0.560 -2.972 0.896 RESID 40 (S): 1.068 ----- 1.265 -0.643 0.488 -0.610 RESID 41 (I): 1.597 ----- 1.993 3.097 -0.191 0.346 RESID 42 (K): 0.697 ----- 0.941 -0.704 2.356 -0.319 RESID 46 (E): ----- ----- ----- ----- ----- -0.223 RESID 47 (E): 3.419 ----- 2.474 1.071 -1.883 0.116 RESID 48 (Q): 0.504 ----- 1.942 0.997 -2.541 0.169 RESID 49 (T): 1.238 ----- -0.279 0.410 0.535 -0.047 RESID 50 (L): 6.579 ----- 1.934 -0.526 0.640 -0.182 RESID 51 (G): 4.131 ----- 3.073 1.109 ----- 0.613 RESID 54 (G): ----- ----- 2.828 0.091 ----- ----- RESID 55 (S): 0.296 ----- 2.065 1.331 -2.716 -0.044 RESID 56 (G): 3.047 ----- 2.959 0.583 ----- -0.188 RESID 59 (G): ----- ----- -0.203 0.439 ----- ----- RESID 60 (E): -1.387 ----- 0.495 0.067 -0.307 0.303 RESID 61 (F): 1.975 ----- -0.070 -0.918 1.263 0.764 RESID 62 (A): 3.773 ----- 1.186 -0.856 0.636 -0.488 RESID 63 (G): 1.280 ----- 1.236 0.422 ----- -0.363 RESID 64 (V): 0.042 ----- 2.179 -0.542 0.271 -0.400 RESID 65 (L): 10.723 ----- 1.485 1.163 -1.331 0.278 RESID 66 (W): -1.995 ----- 1.622 1.501 -1.317 -0.639 RESID 67 (D): 4.767 ----- 1.733 0.259 0.115 0.126 RESID 68 (V): 1.225 ----- 0.990 1.720 -1.403 -0.270 RESID 69 (P): ----- ----- 1.427 -0.048 1.030 ----- RESID 70 (S): -1.366 ----- 0.698 1.632 -1.924 0.440 RESID 73 (P): ----- ----- -0.259 -1.684 0.226 ----- RESID 74 (V): 3.198 ----- -0.019 -1.567 0.670 0.421 RESID 75 (G): 4.949 ----- -0.529 -0.719 ----- 0.561 RESID 76 (K): 0.459 ----- 1.157 1.156 2.304 0.536 RESID 77 (A): 3.965 ----- 1.300 -0.038 1.299 0.406 RESID 81 (D): 5.504 ----- 3.028 1.173 -2.989 -0.347 RESID 82 (G): -0.949 ----- -0.576 0.486 ----- 0.180 RESID 83 (A): -2.654 ----- 1.305 -1.039 -0.839 1.496 RESID 84 (Y): 0.738 ----- 0.170 0.123 0.060 0.594 RESID 85 (R): -5.847 ----- 0.250 -0.645 1.731 0.305 RESID 86 (I): -5.848 ----- 0.908 0.457 -0.122 0.198 RESID 87 (K): -0.321 ----- -0.365 0.670 0.268 0.687 RESID 88 (Q): -1.153 ----- 1.883 -0.899 3.545 0.519 RESID 89 (K): 1.407 ----- 0.192 2.621 -1.337 1.039 RESID 90 (G): 3.702 ----- 0.378 0.270 ----- -0.178 RESID 91 (I): -2.448 ----- 1.359 -2.693 2.976 -0.325 RESID 92 (L): -3.967 ----- 2.087 -1.236 -2.052 0.117 RESID 93 (G): 0.625 ----- 2.328 -0.540 ----- 0.048 RESID 94 (Y): 1.923 ----- 2.238 2.052 -0.948 0.394 RESID 95 (S): -2.576 ----- 0.515 0.045 0.493 -0.278 RESID 96 (Q): -1.501 ----- ----- -1.316 -0.185 0.667 RESID 97 (I): 3.456 ----- 0.010 0.760 -0.681 0.322 RESID 98 (G): 0.018 ----- -0.277 0.367 ----- -0.188 RESID 99 (A): 2.504 ----- 0.749 -0.389 1.047 0.792 RESID 100 (G): -1.865 ----- 1.871 1.552 ----- 0.074 RESID 101 (V): -6.661 ----- 0.623 -2.158 3.832 0.002 RESID 102 (Y): 3.314 ----- 2.027 0.320 0.136 0.819 RESID 103 (K): 0.172 ----- -0.423 2.399 2.098 0.326 RESID 104 (E): 1.237 ----- 0.769 -2.316 -1.078 0.248 RESID 105 (G): -0.954 ----- 1.776 0.470 ----- 0.620 RESID 106 (T): -0.347 ----- 0.637 -0.738 0.371 -0.115 RESID 107 (F): -2.957 ----- -0.307 1.179 -1.689 -0.018 RESID 108 (H): -3.104 ----- 0.882 1.381 -1.955 -0.817 RESID 109 (T): -2.680 ----- 0.475 1.672 -1.941 0.799 RESID 110 (M): -1.410 ----- 1.992 0.530 -0.965 0.282 RESID 111 (W): 2.279 ----- 0.692 0.647 -3.853 -0.926 RESID 112 (H): -4.892 ----- 0.355 0.548 -0.432 1.159 RESID 113 (V): 1.497 ----- 0.239 1.198 -1.023 -0.387 RESID 114 (T): -14.596 ----- ----- -0.133 -0.297 -1.310 RESID 115 (R): -5.152 ----- 0.518 1.647 3.714 0.441 RESID 116 (G): -5.242 ----- 0.100 0.224 ----- -0.657 RESID 117 (A): -0.924 ----- 2.658 1.477 -1.493 -0.148 RESID 118 (V): 1.903 ----- -0.639 -4.045 -1.272 0.225 RESID 119 (L): -4.124 ----- 0.328 -0.505 0.642 -0.544 RESID 120 (M): -0.571 -0.828 ----- ----- -21.610 -0.236 RESID 121 (H): -0.164 ----- 0.544 0.335 -0.610 0.303 RESID 122 (K): 3.447 ----- 1.039 0.089 -1.427 0.979 RESID 123 (G): 1.018 ----- -0.305 0.328 ----- 0.336 RESID 124 (K): -1.429 ----- -0.473 -0.314 1.076 0.269 RESID 125 (R): -2.359 ----- 1.118 0.982 1.923 -0.147 RESID 126 (I): -1.475 ----- 0.460 -0.290 1.310 1.278 RESID 127 (E): -3.055 ----- 0.707 1.521 -0.206 0.108 RESID 129 (S): ----- ----- -0.075 -1.365 1.144 ----- RESID 130 (W): 3.897 ----- 0.174 0.738 -2.589 -0.404 RESID 131 (A): -1.338 ----- 0.316 0.656 1.347 -0.365 RESID 132 (D): -9.726 ----- 0.571 -0.775 2.172 -1.108 RESID 133 (V): 0.877 ----- 0.301 1.123 -0.706 0.038 RESID 134 (K): 2.982 ----- 1.657 1.283 -0.629 -0.438 RESID 135 (K): -1.120 ----- 1.208 0.977 0.957 -0.438 RESID 136 (D): -0.335 ----- 0.729 -0.899 -2.027 0.368 RESID 137 (L): -0.824 ----- 0.333 0.334 0.030 -0.562 RESID 138 (I): -3.392 ----- -2.364 0.416 0.427 0.385 RESID 139 (S): 0.408 ----- 1.651 -0.642 1.636 1.182 RESID 140 (Y): -4.817 ----- 0.383 -0.252 -0.929 0.679 RESID 141 (G): -3.926 ----- -0.040 0.916 ----- -0.119 RESID 142 (G): -1.795 ----- 0.767 0.626 ----- -0.281 RESID 143 (G): 0.430 ----- -1.115 0.273 ----- 0.263 RESID 144 (W): -4.276 ----- 4.737 2.749 0.925 -0.543 RESID 145 (K): 2.351 ----- 3.710 -1.057 -0.459 3.759 RESID 146 (L): 0.100 ----- 2.965 0.180 -4.304 -2.147 RESID 147 (E): 3.859 ----- 2.244 -0.929 5.553 1.021 RESID 148 (G): 2.564 ----- 0.981 2.276 ----- -0.181 RESID 149 (E): 5.102 ----- 0.643 -0.106 1.757 0.558 RESID 150 (W): 1.888 ----- -0.357 2.948 -2.461 1.298 RESID 151 (K): 0.834 ----- -1.945 -1.318 1.228 -1.103 RESID 152 (E): -3.849 ----- 1.533 0.979 0.853 -0.676 RESID 153 (G): -2.075 ----- 0.878 0.296 ----- -0.139 RESID 154 (E): -2.125 ----- 2.329 0.508 -0.752 0.087 RESID 155 (E): ----- ----- 0.016 0.778 1.828 ----- RESID 156 (V): -7.965 ----- 0.706 -1.596 2.346 0.498 RESID 157 (Q): -4.530 ----- 2.456 -0.366 -0.165 0.998 RESID 158 (V): -0.623 ----- 0.564 0.520 -4.354 0.211 RESID 159 (L): 8.792 ----- -2.602 -0.107 -1.993 -0.093 RESID 160 (A): -4.481 ----- 2.030 0.989 -2.253 -1.068 RESID 161 (L): 2.780 ----- -0.598 -1.971 -1.551 -0.190 RESID 162 (E): -4.599 ----- 1.926 1.183 -1.321 -0.073 RESID 163 (P): ----- ----- 1.532 -0.774 0.358 ----- RESID 164 (G): 1.388 ----- 0.360 0.520 ----- 0.241 RESID 165 (K): -1.251 ----- 2.151 -0.594 -0.145 0.086 RESID 166 (N): 1.362 ----- 0.779 -0.197 -1.700 0.213 RESID 167 (P): ----- ----- -0.428 1.027 -0.005 ----- RESID 168 (R): -3.315 ----- -3.147 0.221 1.902 -0.272 RESID 169 (A): -3.863 ----- 1.056 -1.780 1.464 0.129 RESID 170 (V): -3.223 ----- -0.415 1.080 -1.464 -0.760 RESID 171 (Q): 4.047 ----- -0.046 0.425 -0.854 0.056 RESID 172 (T): -1.408 ----- -1.726 0.515 -1.333 0.421 RESID 173 (K): 0.790 ----- -0.467 -0.423 -1.276 -0.101 RESID 174 (P): ----- ----- 2.744 ----- ----- ----- RESID 175 (G): -3.868 ----- 1.115 -0.829 ----- 0.352 RESID 176 (L): -1.399 ----- 1.630 1.682 1.047 0.527 RESID 177 (F): 6.265 ----- 2.067 -1.885 -2.946 1.219 RESID 178 (K): -1.967 ----- 0.784 -0.231 -0.843 0.653 RESID 179 (T): -6.881 ----- 1.442 -1.232 1.688 -0.272 RESID 180 (N): ----- ----- 0.038 -1.010 -0.918 ----- RESID 181 (A): -0.335 ----- -0.127 -2.123 0.354 0.125 RESID 182 (G): 3.533 ----- 1.882 -0.799 ----- -0.387 RESID 183 (T): 0.607 ----- 2.565 -0.352 0.824 0.809 RESID 184 (I): 1.499 ----- 2.389 0.789 0.917 0.406 RESID 185 (G): 2.366 ----- 0.542 2.101 ----- 1.090 RESID 186 (A): 1.983 ----- 0.860 -2.511 -0.727 -1.365 RESID 187 (V): -2.273 ----- 1.581 -2.597 -2.850 0.824 RESID 188 (S): 3.642 ----- 1.902 -3.090 -1.283 0.934 RESID 189 (L): -8.468 ----- 1.669 -0.900 1.591 -1.400 RESID 190 (D): -0.958 ----- -0.280 -0.755 1.804 0.337 RESID 191 (F): -1.232 ----- 1.570 -1.651 -0.543 -0.342 RESID 192 (S): -3.857 ----- ----- 1.184 1.334 2.178 RESID 194 (G): ----- ----- 3.041 1.068 ----- ----- RESID 195 (T): 4.281 ----- 0.885 1.914 -0.547 4.333 RESID 196 (S): 8.625 ----- -2.255 0.345 6.671 4.193 RESID 197 (G): 0.575 ----- -1.160 -0.472 ----- 2.026 RESID 198 (S): -3.059 ----- ----- 1.953 -1.045 0.534 RESID 199 (P): ----- ----- -1.977 0.112 -0.103 ----- RESID 200 (I): -3.664 ----- 0.898 -0.823 -0.767 0.364 RESID 201 (I): -1.415 ----- 1.937 0.452 1.910 1.008 RESID 202 (D): 2.314 ----- 1.461 0.625 -1.423 0.615 RESID 203 (K): -4.908 ----- 1.267 -0.770 -0.830 -0.438 RESID 204 (K): -0.320 ----- 0.662 -0.246 -0.823 0.010 RESID 205 (G): 1.129 ----- 1.000 0.219 ----- 0.683 RESID 206 (K): -0.583 ----- 0.305 -0.260 -2.794 0.983 RESID 207 (V): -3.565 ----- 1.952 -0.724 -2.595 0.207 RESID 208 (V): -3.286 ----- 0.035 -2.073 -3.381 0.306 RESID 209 (G): -1.827 ----- -1.341 -0.884 ----- -0.376 RESID 210 (L): -4.356 ----- 2.038 0.471 -1.548 1.159 RESID 211 (Y): -1.131 ----- -0.191 -1.796 1.380 0.528 RESID 212 (G): 0.030 ----- -0.586 2.848 ----- 0.548 RESID 213 (N): 1.574 ----- -0.641 -0.030 3.064 0.942 RESID 214 (G): 0.217 ----- -1.966 1.617 ----- -0.092 RESID 215 (V): -13.435 ----- -2.073 -1.705 -0.352 -0.251 RESID 216 (V): -2.786 ----- 2.948 -0.630 2.229 -0.719 RESID 217 (T): -3.383 ----- 3.499 0.532 -1.393 0.638 RESID 219 (S): -2.596 ----- 1.275 -0.153 -3.344 -0.270 RESID 220 (G): 1.467 ----- 1.309 -1.170 ----- 0.435 RESID 221 (A): -1.458 ----- 0.417 0.671 -0.186 -1.039 RESID 222 (Y): -6.261 ----- 0.727 1.294 1.985 -0.228 RESID 223 (V): 3.754 ----- 1.173 0.393 -1.180 -0.577 RESID 224 (S): -2.592 ----- 3.138 -0.634 1.450 -0.006 RESID 225 (A): 4.527 ----- 4.263 2.102 -1.485 1.075 RESID 226 (I): 5.069 ----- 0.335 1.952 -4.328 -0.034 RESID 227 (A): -0.536 ----- -0.347 2.878 -0.005 -0.970 RESID 228 (Q): 3.960 ----- -1.119 0.019 1.546 -0.117 RESID 229 (T): 4.827 ----- -2.494 -3.618 1.603 -0.164 RESID 230 (E): -4.225 ----- -0.098 -0.711 -0.492 -1.145 RESID 231 (K): 3.903 ----- 1.282 1.366 -1.569 0.550 RESID 232 (S): 4.476 ----- 0.732 -0.807 2.340 0.751 RESID 233 (I): -0.875 ----- 1.908 -0.225 -0.551 0.562 RESID 234 (E): 4.987 ----- 0.796 -0.894 1.899 -0.143 RESID 235 (D): 2.662 ----- 0.509 0.356 -0.092 -0.172 RESID 236 (N): 0.595 ----- -0.372 0.000 -0.082 0.572 RESID 237 (P): ----- ----- 1.606 -0.088 1.272 ----- RESID 238 (E): -1.560 ----- -0.312 0.557 0.299 -0.082 RESID 239 (I): 0.790 ----- -0.040 -1.672 0.159 -0.333 DATA CS_STAT_INFO N RMS: 3.766 ppm Count: 207 Average Difference: 0.320 +/- 3.761 ppm DATA CS_STAT_INFO HA RMS: 0.828 ppm Count: 1 Average Difference: 0.828 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.532 ppm Count: 216 Average Difference: -0.826 +/- 1.293 ppm DATA CS_STAT_INFO CA RMS: 1.251 ppm Count: 220 Average Difference: -0.116 +/- 1.248 ppm DATA CS_STAT_INFO CB RMS: 2.360 ppm Count: 189 Average Difference: 0.171 +/- 2.360 ppm DATA CS_STAT_INFO HN RMS: 0.804 ppm Count: 208 Average Difference: -0.196 +/- 0.781 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): C 174.818 174.818 172.094 2.724 RESID 2 (S): CA 58.418 58.418 58.452 -0.034 RESID 2 (S): CB 64.052 64.052 64.421 -0.369 RESID 3 (A): N 125.940 125.940 123.569 2.371 RESID 3 (A): C 177.844 177.844 176.195 1.649 RESID 3 (A): CA 52.489 52.489 53.790 -1.301 RESID 3 (A): CB 19.149 19.149 20.419 -1.270 RESID 3 (A): H 8.433 8.433 8.607 -0.174 RESID 4 (A): N 123.556 123.556 121.532 2.024 RESID 4 (A): C 177.920 177.920 175.902 2.018 RESID 4 (A): CA 52.100 52.100 53.035 -0.935 RESID 4 (A): CB 19.383 19.383 19.825 -0.442 RESID 4 (A): H 8.263 8.263 7.920 0.343 RESID 5 (D): N 120.523 120.523 120.113 0.410 RESID 5 (D): C 176.127 176.127 174.416 1.711 RESID 5 (D): CA 54.679 54.679 53.943 0.736 RESID 5 (D): CB 41.618 41.618 41.600 0.018 RESID 5 (D): H 8.261 8.261 8.061 0.200 RESID 6 (L): N 121.097 121.097 123.912 -2.815 RESID 6 (L): C 176.291 176.291 174.977 1.314 RESID 6 (L): CA 54.140 54.140 54.071 0.069 RESID 6 (L): CB 43.298 43.298 44.611 -1.313 RESID 6 (L): H 8.283 8.283 7.919 0.364 RESID 7 (E): N 121.518 121.518 123.844 -2.326 RESID 7 (E): C 176.537 176.537 175.167 1.370 RESID 7 (E): CA 54.411 54.411 54.940 -0.529 RESID 7 (E): CB 33.355 33.355 31.250 2.105 RESID 7 (E): H 9.137 9.137 8.461 0.676 RESID 8 (L): N 117.214 117.214 128.497 -11.283 RESID 8 (L): C 178.166 178.166 175.539 2.627 RESID 8 (L): CA 53.556 53.556 54.325 -0.769 RESID 8 (L): CB 44.193 44.193 42.379 1.814 RESID 8 (L): H 8.295 8.295 8.261 0.034 RESID 9 (E): N 120.924 120.924 126.455 -5.531 RESID 9 (E): C 175.277 175.277 175.617 -0.340 RESID 9 (E): CA 55.153 55.153 54.066 1.087 RESID 9 (E): CB 34.328 34.328 33.031 1.297 RESID 9 (E): H 8.667 8.667 8.714 -0.047 RESID 10 (R): N 132.313 132.313 123.873 8.440 RESID 10 (R): C 175.970 175.970 175.000 0.970 RESID 10 (R): CA 59.205 59.205 56.714 2.491 RESID 10 (R): CB 28.592 28.592 30.893 -2.301 RESID 10 (R): H 9.451 9.451 8.740 0.711 RESID 11 (A): N 126.988 126.988 125.474 1.514 RESID 11 (A): C 177.051 177.051 176.241 0.810 RESID 11 (A): CA 52.299 52.299 51.950 0.349 RESID 11 (A): CB 23.608 23.608 21.510 2.098 RESID 11 (A): H 9.053 9.053 8.111 0.942 RESID 12 (A): N 116.145 116.145 120.124 -3.979 RESID 12 (A): C 175.963 175.963 174.261 1.702 RESID 12 (A): CA 51.944 51.944 51.568 0.376 RESID 12 (A): CB 22.415 22.415 20.335 2.080 RESID 12 (A): H 7.662 7.662 7.797 -0.135 RESID 13 (D): N 119.698 119.698 117.758 1.940 RESID 13 (D): C 176.304 176.304 175.540 0.764 RESID 13 (D): CA 54.141 54.141 52.893 1.248 RESID 13 (D): CB 41.541 41.541 42.446 -0.904 RESID 13 (D): H 8.554 8.554 8.309 0.245 RESID 14 (V): N 121.604 121.604 119.725 1.879 RESID 14 (V): C 174.782 174.782 175.011 -0.229 RESID 14 (V): CA 63.357 63.357 62.606 0.751 RESID 14 (V): CB 29.899 29.899 30.631 -0.732 RESID 14 (V): H 8.957 8.957 8.173 0.784 RESID 15 (K): N 124.201 124.201 124.893 -0.692 RESID 15 (K): C 173.508 173.508 174.971 -1.463 RESID 15 (K): CA 54.779 54.779 54.433 0.346 RESID 15 (K): CB 34.011 34.011 34.740 -0.729 RESID 15 (K): H 6.963 6.963 7.694 -0.731 RESID 16 (W): N 123.000 123.000 122.866 0.134 RESID 16 (W): C 176.334 176.334 176.278 0.056 RESID 16 (W): CA 57.322 57.322 56.097 1.225 RESID 16 (W): CB 29.141 29.141 28.162 0.979 RESID 16 (W): H 8.820 8.820 8.594 0.226 RESID 17 (E): N 132.074 132.074 127.584 4.490 RESID 17 (E): C 176.750 176.750 175.688 1.062 RESID 17 (E): CA 54.573 54.573 56.474 -1.901 RESID 17 (E): CB 30.077 30.077 30.913 -0.836 RESID 17 (E): H 9.214 9.214 8.193 1.021 RESID 18 (D): N 126.592 126.592 123.620 2.972 RESID 18 (D): C 177.312 177.312 176.527 0.785 RESID 18 (D): CA 56.970 56.970 56.105 0.865 RESID 18 (D): CB 41.184 41.184 40.989 0.195 RESID 18 (D): H 8.734 8.734 8.525 0.209 RESID 19 (Q): N 117.887 117.887 119.976 -2.089 RESID 19 (Q): C 175.210 175.210 174.936 0.274 RESID 19 (Q): CA 55.079 55.079 53.690 1.389 RESID 19 (Q): CB 27.577 27.577 27.191 0.386 RESID 19 (Q): H 8.751 8.751 7.708 1.043 RESID 20 (A): N 123.133 123.133 124.333 -1.200 RESID 20 (A): C 177.872 177.872 177.106 0.766 RESID 20 (A): CA 51.939 51.939 52.383 -0.444 RESID 20 (A): CB 20.176 20.176 18.349 1.827 RESID 20 (A): H 7.358 7.358 7.458 -0.100 RESID 21 (E): N 121.158 121.158 125.534 -4.376 RESID 21 (E): C 174.814 174.814 176.027 -1.213 RESID 21 (E): CA 56.439 56.439 56.172 0.267 RESID 21 (E): CB 30.540 30.540 30.395 0.145 RESID 21 (E): H 8.068 8.068 7.944 0.124 RESID 22 (I): N 123.532 123.532 127.675 -4.143 RESID 22 (I): C 177.749 177.749 176.153 1.596 RESID 22 (I): CA 59.762 59.762 60.946 -1.184 RESID 22 (I): CB 38.823 38.823 36.113 2.710 RESID 22 (I): H 8.253 8.253 8.535 -0.282 RESID 23 (S): N 120.415 120.415 122.442 -2.027 RESID 23 (S): C 178.931 178.931 173.779 5.152 RESID 23 (S): CA 57.297 57.297 56.461 0.836 RESID 23 (S): CB 65.028 65.028 66.132 -1.104 RESID 23 (S): H 8.826 8.826 8.448 0.378 RESID 24 (G): N 109.637 109.637 108.334 1.303 RESID 24 (G): C 173.968 173.968 174.522 -0.554 RESID 24 (G): CA 44.986 44.986 45.346 -0.360 RESID 24 (G): H 8.344 8.344 8.610 -0.266 RESID 25 (S): N 114.322 114.322 115.150 -0.828 RESID 25 (S): C 173.083 173.083 173.444 -0.361 RESID 25 (S): CA 57.817 57.817 58.114 -0.297 RESID 25 (S): CB 64.378 64.378 65.163 -0.785 RESID 25 (S): H 7.512 7.512 8.096 -0.584 RESID 26 (S): N 112.681 112.681 118.269 -5.588 RESID 26 (S): C 172.520 172.520 172.562 -0.042 RESID 26 (S): CA 54.532 54.532 55.372 -0.840 RESID 26 (S): CB 63.513 63.513 64.574 -1.061 RESID 26 (S): H 8.390 8.390 7.534 0.856 RESID 27 (P): C 175.326 175.326 175.918 -0.592 RESID 27 (P): CA 62.891 62.891 62.051 0.840 RESID 27 (P): CB 32.122 32.122 32.316 -0.194 RESID 28 (I): N 117.805 117.805 119.231 -1.426 RESID 28 (I): C 176.830 176.830 176.373 0.457 RESID 28 (I): CA 60.928 60.928 61.096 -0.168 RESID 28 (I): CB 38.464 38.464 36.873 1.591 RESID 28 (I): H 8.068 8.068 8.209 -0.141 RESID 29 (L): N 126.813 126.813 129.820 -3.007 RESID 29 (L): C 176.201 176.201 176.540 -0.339 RESID 29 (L): CA 53.655 53.655 53.781 -0.126 RESID 29 (L): CB 46.154 46.154 44.642 1.512 RESID 29 (L): H 8.740 8.740 8.363 0.377 RESID 30 (S): N 118.818 118.818 115.917 2.901 RESID 30 (S): CA 58.364 58.364 57.619 0.745 RESID 30 (S): CB 63.522 63.522 63.796 -0.274 RESID 30 (S): H 8.920 8.920 8.358 0.562 RESID 31 (I): N 119.416 119.416 126.770 -7.354 RESID 31 (I): C 176.112 176.112 174.863 1.249 RESID 31 (I): CA 58.478 58.478 59.992 -1.514 RESID 31 (I): CB 42.961 42.961 41.047 1.914 RESID 31 (I): H 8.291 8.291 8.278 0.013 RESID 32 (T): N 115.858 115.858 118.514 -2.656 RESID 32 (T): C 173.764 173.764 174.106 -0.342 RESID 32 (T): CA 60.786 60.786 60.970 -0.184 RESID 32 (T): CB 70.836 70.836 68.779 2.057 RESID 32 (T): H 8.908 8.908 8.545 0.363 RESID 33 (I): N 124.516 124.516 126.259 -1.743 RESID 33 (I): C 177.171 177.171 175.011 2.160 RESID 33 (I): CA 61.153 61.153 61.211 -0.058 RESID 33 (I): CB 39.260 39.260 38.831 0.429 RESID 33 (I): H 8.623 8.623 8.275 0.348 RESID 34 (S): N 123.627 123.627 123.128 0.499 RESID 34 (S): C 176.264 176.264 173.358 2.906 RESID 34 (S): CA 58.294 58.294 56.427 1.867 RESID 34 (S): CB 64.470 64.470 64.914 -0.444 RESID 34 (S): H 8.832 8.832 8.271 0.561 RESID 35 (E): N 119.589 119.589 125.250 -5.661 RESID 35 (E): C 176.550 176.550 174.927 1.623 RESID 35 (E): CA 59.132 59.132 57.651 1.481 RESID 35 (E): CB 28.634 28.634 29.134 -0.500 RESID 35 (E): H 8.838 8.838 9.083 -0.245 RESID 36 (D): N 114.406 114.406 115.288 -0.882 RESID 36 (D): C 177.064 177.064 175.694 1.370 RESID 36 (D): CA 52.677 52.677 54.927 -2.250 RESID 36 (D): CB 39.890 39.890 39.581 0.309 RESID 36 (D): H 7.709 7.709 8.395 -0.686 RESID 37 (G): N 107.447 107.447 104.601 2.846 RESID 37 (G): C 175.396 175.396 173.645 1.751 RESID 37 (G): CA 46.784 46.784 45.667 1.117 RESID 37 (G): H 8.064 8.064 7.947 0.117 RESID 38 (S): N 116.895 116.895 120.166 -3.271 RESID 38 (S): C 174.769 174.769 173.782 0.987 RESID 38 (S): CA 58.731 58.731 58.318 0.413 RESID 38 (S): CB 63.539 63.539 63.123 0.416 RESID 38 (S): H 8.033 8.033 8.161 -0.128 RESID 39 (M): N 125.939 125.939 126.068 -0.129 RESID 39 (M): C 176.098 176.098 176.023 0.075 RESID 39 (M): CA 55.144 55.144 55.855 -0.711 RESID 39 (M): CB 34.528 34.528 34.396 0.132 RESID 39 (M): H 9.170 9.170 8.306 0.864 RESID 40 (S): N 114.565 114.565 114.100 0.465 RESID 40 (S): C 173.430 173.430 172.700 0.730 RESID 40 (S): CA 57.071 57.071 56.971 0.100 RESID 40 (S): CB 65.778 65.778 66.621 -0.843 RESID 40 (S): H 8.443 8.443 8.618 -0.175 RESID 41 (I): N 124.144 124.144 122.243 1.901 RESID 41 (I): C 177.097 177.097 176.708 0.389 RESID 41 (I): CA 62.405 62.405 59.636 2.769 RESID 41 (I): CB 37.829 37.829 40.120 -2.291 RESID 41 (I): H 8.910 8.910 8.424 0.486 RESID 42 (K): N 129.562 129.562 129.085 0.477 RESID 42 (K): C 176.844 176.844 175.650 1.194 RESID 42 (K): CA 57.101 57.101 56.990 0.111 RESID 42 (K): CB 32.713 32.713 30.896 1.817 RESID 42 (K): H 8.661 8.661 8.630 0.031 RESID 46 (E): H 8.296 8.296 8.522 -0.226 RESID 47 (E): N 122.151 122.151 120.302 1.849 RESID 47 (E): C 177.260 177.260 175.833 1.427 RESID 47 (E): CA 56.772 56.772 55.872 0.900 RESID 47 (E): CB 29.912 29.912 30.822 -0.910 RESID 47 (E): H 8.471 8.471 8.282 0.189 RESID 48 (Q): N 121.644 121.644 121.357 0.287 RESID 48 (Q): C 176.917 176.917 175.350 1.567 RESID 48 (Q): CA 55.839 55.839 55.564 0.275 RESID 48 (Q): CB 29.274 29.274 29.587 -0.312 RESID 48 (Q): H 8.486 8.486 8.766 -0.280 RESID 49 (T): N 115.991 115.991 111.256 4.735 RESID 49 (T): C 175.373 175.373 174.517 0.856 RESID 49 (T): CA 61.987 61.987 61.084 0.903 RESID 49 (T): CB 69.915 69.915 70.019 -0.103 RESID 49 (T): H 8.271 8.271 8.241 0.030 RESID 50 (L): N 124.864 124.864 117.645 7.219 RESID 50 (L): C 178.744 178.744 177.775 0.969 RESID 50 (L): CA 55.600 55.600 55.199 0.401 RESID 50 (L): CB 41.789 41.789 42.013 -0.224 RESID 50 (L): H 8.387 8.387 7.930 0.457 RESID 51 (G): N 109.791 109.791 106.780 3.011 RESID 51 (G): C 175.578 175.578 174.059 1.519 RESID 51 (G): CA 45.461 45.461 45.859 -0.399 RESID 51 (G): H 8.442 8.442 8.396 0.046 RESID 54 (G): C 175.240 175.240 174.263 0.977 RESID 54 (G): CA 44.919 44.919 45.301 -0.382 RESID 55 (S): N 115.566 115.566 117.525 -1.959 RESID 55 (S): C 176.034 176.034 175.847 0.187 RESID 55 (S): CA 58.579 58.579 57.213 1.366 RESID 55 (S): CB 63.944 63.944 64.390 -0.446 RESID 55 (S): H 8.364 8.364 8.295 0.069 RESID 56 (G): N 110.809 110.809 111.132 -0.323 RESID 56 (G): C 175.569 175.569 175.220 0.349 RESID 56 (G): CA 45.599 45.599 44.961 0.638 RESID 56 (G): H 8.533 8.533 8.480 0.053 RESID 59 (G): C 174.320 174.320 173.468 0.852 RESID 59 (G): CA 45.298 45.298 44.611 0.687 RESID 60 (E): N 121.154 121.154 121.037 0.117 RESID 60 (E): C 177.130 177.130 176.605 0.525 RESID 60 (E): CA 56.817 56.817 56.467 0.351 RESID 60 (E): CB 29.884 29.884 29.854 0.030 RESID 60 (E): H 8.309 8.309 8.672 -0.363 RESID 61 (F): N 120.679 120.679 116.536 4.143 RESID 61 (F): C 176.283 176.283 174.488 1.795 RESID 61 (F): CA 57.649 57.649 58.889 -1.240 RESID 61 (F): CB 39.121 39.121 37.461 1.661 RESID 61 (F): H 8.336 8.336 8.147 0.189 RESID 62 (A): N 126.042 126.042 120.725 5.317 RESID 62 (A): C 178.416 178.416 176.845 1.571 RESID 62 (A): CA 52.718 52.718 53.834 -1.117 RESID 62 (A): CB 19.000 19.000 18.982 0.018 RESID 62 (A): H 8.117 8.117 7.991 0.126 RESID 63 (G): N 107.177 107.177 103.799 3.378 RESID 63 (G): C 174.354 174.354 173.951 0.403 RESID 63 (G): CA 45.255 45.255 44.337 0.918 RESID 63 (G): H 7.633 7.633 7.402 0.231 RESID 64 (V): N 119.038 119.038 124.922 -5.884 RESID 64 (V): C 176.436 176.436 175.445 0.991 RESID 64 (V): CA 62.228 62.228 63.769 -1.541 RESID 64 (V): CB 32.332 32.332 32.150 0.182 RESID 64 (V): H 7.828 7.828 8.379 -0.551 RESID 65 (L): N 125.286 125.286 117.371 7.915 RESID 65 (L): C 177.003 177.003 175.116 1.887 RESID 65 (L): CA 54.757 54.757 54.593 0.164 RESID 65 (L): CB 41.759 41.759 44.855 -3.096 RESID 65 (L): H 8.108 8.108 7.591 0.517 RESID 66 (W): N 121.659 121.659 125.217 -3.558 RESID 66 (W): C 176.126 176.126 175.157 0.969 RESID 66 (W): CA 56.961 56.961 55.263 1.698 RESID 66 (W): CB 29.776 29.776 27.593 2.183 RESID 66 (W): H 7.952 7.952 8.169 -0.217 RESID 67 (D): N 121.666 121.666 118.032 3.634 RESID 67 (D): C 176.127 176.127 174.483 1.644 RESID 67 (D): CA 54.200 54.200 54.552 -0.352 RESID 67 (D): CB 41.457 41.457 41.662 -0.205 RESID 67 (D): H 8.266 8.266 7.673 0.593 RESID 68 (V): N 121.036 121.036 117.985 3.051 RESID 68 (V): C 175.255 175.255 174.067 1.188 RESID 68 (V): CA 59.916 59.916 58.526 1.390 RESID 68 (V): CB 32.229 32.229 33.334 -1.105 RESID 68 (V): H 7.954 7.954 7.474 0.480 RESID 69 (P): C 177.494 177.494 176.993 0.501 RESID 69 (P): CA 63.246 63.246 64.190 -0.944 RESID 69 (P): CB 31.634 31.634 32.317 -0.683 RESID 70 (S): N 117.420 117.420 114.508 2.912 RESID 70 (S): C 172.881 172.881 171.920 0.961 RESID 70 (S): CA 56.807 56.807 55.451 1.356 RESID 70 (S): CB 63.403 63.403 65.559 -2.156 RESID 70 (S): H 8.402 8.402 7.690 0.712 RESID 73 (P): C 177.762 177.762 176.240 1.522 RESID 73 (P): CA 63.000 63.000 62.155 0.845 RESID 73 (P): CB 31.595 31.595 29.930 1.665 RESID 74 (V): N 119.837 119.837 120.291 -0.454 RESID 74 (V): C 177.459 177.459 175.080 2.379 RESID 74 (V): CA 62.384 62.384 63.103 -0.719 RESID 74 (V): CB 32.410 32.410 31.349 1.060 RESID 74 (V): H 8.187 8.187 7.841 0.346 RESID 75 (G): N 112.072 112.072 112.039 0.033 RESID 75 (G): C 174.507 174.507 173.167 1.340 RESID 75 (G): CA 45.145 45.145 45.083 0.062 RESID 75 (G): H 8.430 8.430 8.116 0.314 RESID 76 (K): N 121.004 121.004 116.964 4.040 RESID 76 (K): C 177.041 177.041 176.354 0.687 RESID 76 (K): CA 56.142 56.142 56.474 -0.333 RESID 76 (K): CB 32.895 32.895 32.874 0.021 RESID 76 (K): H 8.207 8.207 8.096 0.111 RESID 77 (A): N 124.982 124.982 124.025 0.957 RESID 77 (A): C 178.111 178.111 177.462 0.649 RESID 77 (A): CA 52.860 52.860 52.789 0.070 RESID 77 (A): CB 18.986 18.986 18.795 0.191 RESID 77 (A): H 8.431 8.431 8.005 0.426 RESID 81 (D): N 119.416 119.416 118.698 0.718 RESID 81 (D): C 177.906 177.906 175.179 2.727 RESID 81 (D): CA 55.828 55.828 55.385 0.443 RESID 81 (D): CB 40.359 40.359 40.970 -0.611 RESID 81 (D): H 7.783 7.783 8.606 -0.823 RESID 82 (G): N 107.560 107.560 107.854 -0.294 RESID 82 (G): C 172.007 172.007 171.883 0.124 RESID 82 (G): CA 45.403 45.403 44.981 0.422 RESID 82 (G): H 8.798 8.798 8.599 0.199 RESID 83 (A): N 122.533 122.533 122.868 -0.335 RESID 83 (A): C 177.344 177.344 175.672 1.672 RESID 83 (A): CA 50.920 50.920 51.413 -0.493 RESID 83 (A): CB 19.604 19.604 19.914 -0.310 RESID 83 (A): H 9.377 9.377 7.992 1.385 RESID 84 (Y): N 122.717 122.717 124.058 -1.341 RESID 84 (Y): C 175.579 175.579 175.295 0.284 RESID 84 (Y): CA 57.131 57.131 57.122 0.009 RESID 84 (Y): CB 42.788 42.788 42.551 0.237 RESID 84 (Y): H 9.506 9.506 8.774 0.732 RESID 85 (R): N 116.594 116.594 121.431 -4.837 RESID 85 (R): C 175.587 175.587 174.970 0.617 RESID 85 (R): CA 55.330 55.330 55.513 -0.183 RESID 85 (R): CB 32.676 32.676 31.860 0.816 RESID 85 (R): H 9.170 9.170 8.782 0.388 RESID 86 (I): N 121.076 121.076 124.989 -3.913 RESID 86 (I): C 176.096 176.096 174.815 1.281 RESID 86 (I): CA 61.131 61.131 60.590 0.541 RESID 86 (I): CB 38.654 38.654 39.006 -0.352 RESID 86 (I): H 8.816 8.816 8.566 0.251 RESID 87 (K): N 126.301 126.301 126.586 -0.285 RESID 87 (K): C 174.688 174.688 174.975 -0.287 RESID 87 (K): CA 54.547 54.547 54.119 0.428 RESID 87 (K): CB 35.732 35.732 35.407 0.325 RESID 87 (K): H 9.562 9.562 8.705 0.857 RESID 88 (Q): N 121.343 121.343 122.457 -1.114 RESID 88 (Q): C 176.135 176.135 174.561 1.574 RESID 88 (Q): CA 54.389 54.389 55.431 -1.042 RESID 88 (Q): CB 32.781 32.781 29.567 3.214 RESID 88 (Q): H 9.180 9.180 8.357 0.823 RESID 89 (K): N 131.180 131.180 123.235 7.945 RESID 89 (K): C 176.300 176.300 175.979 0.321 RESID 89 (K): CA 57.509 57.509 53.589 3.921 RESID 89 (K): CB 32.282 32.282 34.829 -2.547 RESID 89 (K): H 9.184 9.184 8.351 0.833 RESID 90 (G): N 115.574 115.574 109.441 6.133 RESID 90 (G): C 175.100 175.100 175.083 0.017 RESID 90 (G): CA 44.353 44.353 43.975 0.378 RESID 90 (G): H 7.976 7.976 8.324 -0.348 RESID 91 (I): N 120.578 120.578 126.782 -6.204 RESID 91 (I): C 176.607 176.607 174.875 1.732 RESID 91 (I): CA 58.446 58.446 62.841 -4.395 RESID 91 (I): CB 37.677 37.677 37.524 0.153 RESID 91 (I): H 8.412 8.412 8.961 -0.549 RESID 92 (L): N 118.690 118.690 116.327 2.363 RESID 92 (L): C 177.453 177.453 175.151 2.302 RESID 92 (L): CA 54.556 54.556 55.601 -1.045 RESID 92 (L): CB 41.478 41.478 43.565 -2.087 RESID 92 (L): H 8.300 8.300 8.185 0.115 RESID 93 (G): N 107.203 107.203 103.983 3.220 RESID 93 (G): C 174.004 174.004 173.179 0.825 RESID 93 (G): CA 44.548 44.548 46.019 -1.470 RESID 93 (G): H 7.405 7.405 7.590 -0.185 RESID 94 (Y): N 120.715 120.715 118.590 2.125 RESID 94 (Y): C 177.338 177.338 174.076 3.262 RESID 94 (Y): CA 58.629 58.629 57.782 0.847 RESID 94 (Y): CB 40.670 40.670 40.108 0.562 RESID 94 (Y): H 8.964 8.964 7.989 0.975 RESID 95 (S): N 115.389 115.389 116.412 -1.023 RESID 95 (S): C 174.208 174.208 172.137 2.071 RESID 95 (S): CA 57.526 57.526 57.583 -0.057 RESID 95 (S): CB 65.490 65.490 65.666 -0.176 RESID 95 (S): H 8.603 8.603 7.543 1.060 RESID 96 (Q): N 125.159 125.159 123.631 1.528 RESID 96 (Q): CA 56.214 56.214 55.714 0.500 RESID 96 (Q): CB 28.207 28.207 29.935 -1.728 RESID 96 (Q): H 9.368 9.368 8.627 0.741 RESID 97 (I): N 119.920 119.920 120.306 -0.386 RESID 97 (I): C 175.406 175.406 174.576 0.830 RESID 97 (I): CA 60.743 60.743 60.142 0.601 RESID 97 (I): CB 38.883 38.883 39.568 -0.685 RESID 97 (I): H 8.646 8.646 8.524 0.122 RESID 98 (G): N 107.772 107.772 107.613 0.159 RESID 98 (G): C 171.754 171.754 172.173 -0.419 RESID 98 (G): CA 46.304 46.304 45.965 0.339 RESID 98 (G): H 7.696 7.696 7.892 -0.196 RESID 99 (A): N 123.594 123.594 121.231 2.363 RESID 99 (A): C 176.061 176.061 174.890 1.171 RESID 99 (A): CA 50.975 50.975 51.196 -0.221 RESID 99 (A): CB 23.502 23.502 22.001 1.501 RESID 99 (A): H 9.138 9.138 8.316 0.822 RESID 100 (G): N 104.159 104.159 105.509 -1.350 RESID 100 (G): C 173.928 173.928 172.017 1.911 RESID 100 (G): CA 46.905 46.905 45.836 1.069 RESID 100 (G): H 8.789 8.789 8.775 0.014 RESID 101 (V): N 115.725 115.725 124.997 -9.272 RESID 101 (V): C 175.575 175.575 175.490 0.085 RESID 101 (V): CA 59.960 59.960 61.982 -2.022 RESID 101 (V): CB 36.539 36.539 32.534 4.005 RESID 101 (V): H 8.390 8.390 8.097 0.293 RESID 102 (Y): N 134.432 134.432 131.732 2.700 RESID 102 (Y): C 175.713 175.713 174.490 1.223 RESID 102 (Y): CA 57.449 57.449 59.437 -1.988 RESID 102 (Y): CB 41.243 41.243 40.398 0.845 RESID 102 (Y): H 10.090 10.090 9.215 0.875 RESID 103 (K): N 127.768 127.768 126.033 1.735 RESID 103 (K): C 175.474 175.474 175.808 -0.334 RESID 103 (K): CA 56.447 56.447 53.560 2.887 RESID 103 (K): CB 36.408 36.408 36.065 0.343 RESID 103 (K): H 8.975 8.975 8.295 0.680 RESID 104 (E): N 126.073 126.073 122.215 3.858 RESID 104 (E): C 177.314 177.314 177.721 -0.407 RESID 104 (E): CA 56.763 56.763 58.393 -1.630 RESID 104 (E): CB 27.964 27.964 28.799 -0.835 RESID 104 (E): H 9.303 9.303 8.925 0.378 RESID 105 (G): N 104.651 104.651 113.331 -8.680 RESID 105 (G): C 174.420 174.420 173.723 0.697 RESID 105 (G): CA 45.847 45.847 45.753 0.094 RESID 105 (G): H 8.586 8.586 8.731 -0.145 RESID 106 (T): N 117.019 117.019 112.257 4.762 RESID 106 (T): C 172.846 172.846 172.754 0.092 RESID 106 (T): CA 60.955 60.955 59.483 1.472 RESID 106 (T): CB 71.878 71.878 71.410 0.468 RESID 106 (T): H 7.478 7.478 7.464 0.014 RESID 107 (F): N 126.127 126.127 126.263 -0.136 RESID 107 (F): C 173.267 173.267 173.681 -0.414 RESID 107 (F): CA 57.375 57.375 57.158 0.217 RESID 107 (F): CB 40.046 40.046 40.955 -0.909 RESID 107 (F): H 9.007 9.007 8.551 0.456 RESID 108 (H): N 126.799 126.799 129.393 -2.594 RESID 108 (H): C 174.178 174.178 172.828 1.350 RESID 108 (H): CA 55.778 55.778 54.095 1.683 RESID 108 (H): CB 30.587 30.587 31.160 -0.573 RESID 108 (H): H 7.972 7.972 8.257 -0.285 RESID 109 (T): N 116.641 116.641 119.382 -2.741 RESID 109 (T): C 173.754 173.754 172.444 1.310 RESID 109 (T): CA 60.602 60.602 59.745 0.857 RESID 109 (T): CB 67.918 67.918 70.950 -3.032 RESID 109 (T): H 8.946 8.946 8.216 0.730 RESID 110 (M): N 116.709 116.709 119.657 -2.948 RESID 110 (M): C 177.998 177.998 175.194 2.804 RESID 110 (M): CA 55.200 55.200 55.534 -0.334 RESID 110 (M): CB 33.671 33.671 33.899 -0.228 RESID 110 (M): H 8.638 8.638 8.098 0.540 RESID 111 (W): N 125.294 125.294 121.885 3.409 RESID 111 (W): C 178.725 178.725 177.628 1.097 RESID 111 (W): CA 61.379 61.379 60.550 0.829 RESID 111 (W): CB 27.279 27.279 31.112 -3.833 RESID 111 (W): H 7.426 7.426 8.251 -0.825 RESID 112 (H): N 111.409 111.409 117.357 -5.948 RESID 112 (H): C 175.936 175.936 176.687 -0.751 RESID 112 (H): CA 58.899 58.899 56.781 2.118 RESID 112 (H): CB 28.972 28.972 29.402 -0.430 RESID 112 (H): H 9.145 9.145 8.188 0.957 RESID 113 (V): N 119.200 119.200 120.010 -0.810 RESID 113 (V): C 176.295 176.295 176.543 -0.248 RESID 113 (V): CA 65.278 65.278 65.087 0.191 RESID 113 (V): CB 30.980 30.980 31.609 -0.629 RESID 113 (V): H 7.044 7.044 8.169 -1.125 RESID 114 (T): N 100.665 100.665 106.522 -5.857 RESID 114 (T): CA 60.972 60.972 59.718 1.254 RESID 114 (T): CB 69.811 69.811 70.032 -0.221 RESID 114 (T): H 6.258 6.258 7.364 -1.106 RESID 115 (R): N 120.963 120.963 120.998 -0.035 RESID 115 (R): C 176.193 176.193 176.853 -0.660 RESID 115 (R): CA 56.335 56.335 57.459 -1.123 RESID 115 (R): CB 31.507 31.507 30.312 1.195 RESID 115 (R): H 8.904 8.904 8.657 0.247 RESID 116 (G): N 100.910 100.910 105.741 -4.831 RESID 116 (G): C 173.731 173.731 172.654 1.077 RESID 116 (G): CA 44.962 44.962 44.503 0.459 RESID 116 (G): H 6.809 6.809 7.796 -0.987 RESID 117 (A): N 120.615 120.615 121.775 -1.160 RESID 117 (A): C 178.516 178.516 175.010 3.506 RESID 117 (A): CA 52.264 52.264 52.344 -0.080 RESID 117 (A): CB 19.398 19.398 20.465 -1.067 RESID 117 (A): H 7.333 7.333 7.016 0.317 RESID 118 (V): N 120.310 120.310 119.537 0.773 RESID 118 (V): C 174.718 174.718 174.849 -0.131 RESID 118 (V): CA 58.428 58.428 61.813 -3.385 RESID 118 (V): CB 31.917 31.917 32.602 -0.685 RESID 118 (V): H 8.421 8.421 7.875 0.546 RESID 119 (L): N 122.335 122.335 129.666 -7.331 RESID 119 (L): C 176.670 176.670 174.510 2.160 RESID 119 (L): CA 52.937 52.937 53.737 -0.800 RESID 119 (L): CB 44.403 44.403 44.610 -0.207 RESID 119 (L): H 7.921 7.921 8.711 -0.790 RESID 120 (M): N 116.682 116.682 119.203 -2.521 RESID 120 (M): HA 4.313 4.313 5.109 -0.796 RESID 120 (M): CB 14.262 14.262 35.519 -21.257 RESID 120 (M): H 8.260 8.260 8.627 -0.367 RESID 121 (H): N 119.848 119.848 119.763 0.085 RESID 121 (H): C 175.263 175.263 175.153 0.110 RESID 121 (H): CA 56.430 56.430 55.642 0.788 RESID 121 (H): CB 32.123 32.123 33.440 -1.317 RESID 121 (H): H 8.821 8.821 9.051 -0.230 RESID 122 (K): N 128.348 128.348 124.828 3.520 RESID 122 (K): C 177.400 177.400 175.507 1.893 RESID 122 (K): CA 57.092 57.092 57.911 -0.819 RESID 122 (K): CB 29.525 29.525 31.033 -1.508 RESID 122 (K): H 9.511 9.511 8.806 0.705 RESID 123 (G): N 104.334 104.334 104.443 -0.109 RESID 123 (G): C 174.443 174.443 174.361 0.082 RESID 123 (G): CA 45.310 45.310 44.873 0.437 RESID 123 (G): H 8.780 8.780 8.558 0.222 RESID 124 (K): N 121.861 121.861 121.241 0.620 RESID 124 (K): C 175.658 175.658 175.807 -0.149 RESID 124 (K): CA 55.025 55.025 54.178 0.847 RESID 124 (K): CB 33.198 33.198 35.044 -1.846 RESID 124 (K): H 7.884 7.884 7.987 -0.103 RESID 125 (R): N 123.381 123.381 119.921 3.460 RESID 125 (R): C 177.103 177.103 175.695 1.408 RESID 125 (R): CA 56.187 56.187 55.269 0.918 RESID 125 (R): CB 31.811 31.811 32.146 -0.335 RESID 125 (R): H 8.408 8.408 8.479 -0.071 RESID 126 (I): N 125.675 125.675 120.926 4.749 RESID 126 (I): C 175.636 175.636 173.942 1.694 RESID 126 (I): CA 61.145 61.145 60.551 0.594 RESID 126 (I): CB 39.048 39.048 40.604 -1.556 RESID 126 (I): H 9.392 9.392 8.542 0.850 RESID 127 (E): N 125.106 125.106 126.925 -1.819 RESID 127 (E): C 175.572 175.572 174.104 1.468 RESID 127 (E): CA 54.564 54.564 52.114 2.450 RESID 127 (E): CB 29.392 29.392 31.947 -2.555 RESID 127 (E): H 8.656 8.656 8.245 0.411 RESID 129 (S): C 174.227 174.227 174.513 -0.286 RESID 129 (S): CA 59.132 59.132 60.276 -1.144 RESID 129 (S): CB 65.312 65.312 64.201 1.111 RESID 130 (W): N 123.643 123.643 120.974 2.669 RESID 130 (W): C 173.323 173.323 172.948 0.375 RESID 130 (W): CA 58.046 58.046 57.406 0.640 RESID 130 (W): CB 30.110 30.110 32.489 -2.379 RESID 130 (W): H 7.872 7.872 8.190 -0.318 RESID 131 (A): N 125.303 125.303 128.551 -3.248 RESID 131 (A): C 175.239 175.239 174.376 0.863 RESID 131 (A): CA 51.751 51.751 51.039 0.712 RESID 131 (A): CB 22.736 22.736 21.516 1.220 RESID 131 (A): H 7.125 7.125 7.745 -0.620 RESID 132 (D): N 117.019 117.019 124.673 -7.654 RESID 132 (D): C 176.939 176.939 176.179 0.760 RESID 132 (D): CA 53.270 53.270 52.918 0.352 RESID 132 (D): CB 43.930 43.930 42.828 1.101 RESID 132 (D): H 7.478 7.478 8.380 -0.902 RESID 133 (V): N 125.305 125.305 125.005 0.300 RESID 133 (V): C 177.366 177.366 176.930 0.436 RESID 133 (V): CA 65.864 65.864 64.487 1.377 RESID 133 (V): CB 30.649 30.649 31.311 -0.662 RESID 133 (V): H 8.319 8.319 8.371 -0.052 RESID 134 (K): N 120.649 120.649 120.137 0.512 RESID 134 (K): C 178.941 178.941 178.711 0.230 RESID 134 (K): CA 59.541 59.541 58.905 0.636 RESID 134 (K): CB 31.672 31.672 32.104 -0.432 RESID 134 (K): H 7.707 7.707 7.580 0.127 RESID 135 (K): N 115.496 115.496 116.760 -1.264 RESID 135 (K): C 176.980 176.980 176.687 0.293 RESID 135 (K): CA 57.092 57.092 55.846 1.246 RESID 135 (K): CB 33.285 33.285 32.533 0.752 RESID 135 (K): H 7.589 7.589 8.012 -0.423 RESID 136 (D): N 116.809 116.809 118.624 -1.815 RESID 136 (D): C 175.653 175.653 174.560 1.093 RESID 136 (D): CA 54.359 54.359 55.107 -0.748 RESID 136 (D): CB 37.604 37.604 39.860 -2.256 RESID 136 (D): H 7.989 7.989 7.856 0.133 RESID 137 (L): N 117.085 117.085 119.240 -2.155 RESID 137 (L): C 175.118 175.118 174.888 0.230 RESID 137 (L): CA 54.467 54.467 54.482 -0.015 RESID 137 (L): CB 46.512 46.512 47.017 -0.505 RESID 137 (L): H 7.761 7.761 8.286 -0.525 RESID 138 (I): N 117.920 117.920 118.848 -0.928 RESID 138 (I): C 172.151 172.151 173.847 -1.696 RESID 138 (I): CA 60.392 60.392 60.509 -0.117 RESID 138 (I): CB 41.626 41.626 41.610 0.016 RESID 138 (I): H 8.631 8.631 8.731 -0.100 RESID 139 (S): N 120.911 120.911 121.893 -0.982 RESID 139 (S): C 174.585 174.585 173.093 1.492 RESID 139 (S): CA 57.041 57.041 56.539 0.502 RESID 139 (S): CB 67.794 67.794 66.082 1.712 RESID 139 (S): H 10.014 10.014 9.143 0.871 RESID 140 (Y): N 120.343 120.343 127.070 -6.727 RESID 140 (Y): C 176.448 176.448 175.517 0.931 RESID 140 (Y): CA 57.366 57.366 56.972 0.394 RESID 140 (Y): CB 41.005 41.005 40.776 0.229 RESID 140 (Y): H 9.434 9.434 8.826 0.608 RESID 141 (G): N 112.307 112.307 115.654 -3.347 RESID 141 (G): C 173.853 173.853 173.369 0.484 RESID 141 (G): CA 46.067 46.067 44.780 1.287 RESID 141 (G): H 8.438 8.438 8.342 0.096 RESID 142 (G): N 107.578 107.578 108.010 -0.432 RESID 142 (G): C 173.376 173.376 173.210 0.166 RESID 142 (G): CA 44.472 44.472 45.225 -0.753 RESID 142 (G): H 7.476 7.476 7.750 -0.274 RESID 143 (G): N 105.755 105.755 107.331 -1.576 RESID 143 (G): C 173.011 173.011 173.879 -0.868 RESID 143 (G): CA 43.928 43.928 43.214 0.714 RESID 143 (G): H 8.367 8.367 8.028 0.339 RESID 144 (W): N 119.398 119.398 123.309 -3.911 RESID 144 (W): C 179.015 179.015 174.599 4.416 RESID 144 (W): CA 59.983 59.983 56.485 3.498 RESID 144 (W): CB 29.717 29.717 28.401 1.316 RESID 144 (W): H 8.013 8.013 8.673 -0.660 RESID 145 (K): N 127.239 127.239 126.452 0.787 RESID 145 (K): C 177.583 177.583 174.548 3.035 RESID 145 (K): CA 54.198 54.198 56.086 -1.888 RESID 145 (K): CB 34.922 34.922 33.589 1.333 RESID 145 (K): H 11.388 11.388 7.976 3.412 RESID 146 (L): N 117.331 117.331 118.448 -1.117 RESID 146 (L): C 177.962 177.962 176.790 1.172 RESID 146 (L): CA 55.294 55.294 55.580 -0.285 RESID 146 (L): CB 38.844 38.844 40.978 -2.135 RESID 146 (L): H 5.842 5.842 8.387 -2.545 RESID 147 (E): N 120.679 120.679 121.701 -1.022 RESID 147 (E): C 177.813 177.813 176.980 0.833 RESID 147 (E): CA 56.067 56.067 58.033 -1.966 RESID 147 (E): CB 32.477 32.477 30.343 2.134 RESID 147 (E): H 9.137 9.137 8.639 0.498 RESID 148 (G): N 108.928 108.928 103.877 5.051 RESID 148 (G): C 173.596 173.596 171.757 1.839 RESID 148 (G): CA 46.572 46.572 44.609 1.963 RESID 148 (G): H 7.737 7.737 7.504 0.233 RESID 149 (E): N 125.431 125.431 118.128 7.303 RESID 149 (E): C 176.088 176.088 175.449 0.639 RESID 149 (E): CA 54.544 54.544 54.008 0.536 RESID 149 (E): CB 32.087 32.087 30.278 1.809 RESID 149 (E): H 8.778 8.778 8.381 0.397 RESID 150 (W): N 129.539 129.539 128.559 0.980 RESID 150 (W): C 175.394 175.394 175.896 -0.502 RESID 150 (W): CA 59.394 59.394 58.169 1.226 RESID 150 (W): CB 27.694 27.694 29.871 -2.177 RESID 150 (W): H 9.492 9.492 8.848 0.644 RESID 151 (K): N 130.080 130.080 128.845 1.235 RESID 151 (K): C 173.707 173.707 175.655 -1.948 RESID 151 (K): CA 53.896 53.896 53.669 0.227 RESID 151 (K): CB 33.185 33.185 31.261 1.924 RESID 151 (K): H 7.342 7.342 8.148 -0.806 RESID 152 (E): N 121.134 121.134 125.057 -3.923 RESID 152 (E): C 177.820 177.820 176.465 1.355 RESID 152 (E): CA 57.624 57.624 57.127 0.497 RESID 152 (E): CB 28.808 28.808 28.598 0.210 RESID 152 (E): H 7.520 7.520 8.237 -0.717 RESID 153 (G): N 112.956 112.956 114.907 -1.951 RESID 153 (G): C 174.929 174.929 174.208 0.721 RESID 153 (G): CA 45.126 45.126 44.766 0.360 RESID 153 (G): H 7.877 7.877 8.026 -0.149 RESID 154 (E): N 119.757 119.757 121.644 -1.887 RESID 154 (E): C 178.104 178.104 176.810 1.294 RESID 154 (E): CA 56.330 56.330 55.280 1.050 RESID 154 (E): CB 30.049 30.049 30.367 -0.318 RESID 154 (E): H 7.888 7.888 7.962 -0.074 RESID 155 (E): C 176.332 176.332 176.239 0.093 RESID 155 (E): CA 57.259 57.259 56.874 0.385 RESID 155 (E): CB 31.415 31.415 29.814 1.601 RESID 156 (V): N 109.669 109.669 116.387 -6.718 RESID 156 (V): C 175.639 175.639 174.830 0.809 RESID 156 (V): CA 58.758 58.758 60.081 -1.323 RESID 156 (V): CB 35.717 35.717 32.454 3.263 RESID 156 (V): H 8.815 8.815 8.253 0.562 RESID 157 (Q): N 116.392 116.392 124.215 -7.823 RESID 157 (Q): C 176.745 176.745 174.709 2.036 RESID 157 (Q): CA 53.863 53.863 53.547 0.316 RESID 157 (Q): CB 29.762 29.762 31.126 -1.364 RESID 157 (Q): H 9.084 9.084 8.350 0.734 RESID 158 (V): N 121.041 121.041 123.639 -2.598 RESID 158 (V): C 175.316 175.316 174.979 0.337 RESID 158 (V): CA 61.477 61.477 59.724 1.753 RESID 158 (V): CB 31.391 31.391 34.877 -3.486 RESID 158 (V): H 8.896 8.896 8.435 0.461 RESID 159 (L): N 131.624 131.624 125.862 5.762 RESID 159 (L): C 173.643 173.643 176.060 -2.417 RESID 159 (L): CA 53.179 53.179 53.369 -0.190 RESID 159 (L): CB 39.144 39.144 41.402 -2.258 RESID 159 (L): H 8.280 8.280 8.104 0.176 RESID 160 (A): N 123.063 123.063 127.415 -4.352 RESID 160 (A): C 179.069 179.069 176.772 2.297 RESID 160 (A): CA 52.516 52.516 51.717 0.799 RESID 160 (A): CB 16.726 16.726 18.745 -2.019 RESID 160 (A): H 7.798 7.798 8.612 -0.814 RESID 161 (L): N 129.664 129.664 126.531 3.133 RESID 161 (L): C 175.504 175.504 176.373 -0.869 RESID 161 (L): CA 52.168 52.168 53.788 -1.620 RESID 161 (L): CB 38.848 38.848 40.694 -1.846 RESID 161 (L): H 7.838 7.838 8.472 -0.634 RESID 162 (E): N 120.301 120.301 123.445 -3.144 RESID 162 (E): C 176.904 176.904 175.266 1.638 RESID 162 (E): CA 54.846 54.846 54.266 0.580 RESID 162 (E): CB 29.629 29.629 29.406 0.223 RESID 162 (E): H 7.987 7.987 7.958 0.029 RESID 163 (P): C 178.600 178.600 177.741 0.859 RESID 163 (P): CA 63.797 63.797 63.412 0.385 RESID 163 (P): CB 31.636 31.636 31.408 0.228 RESID 164 (G): N 111.390 111.390 114.444 -3.054 RESID 164 (G): C 174.128 174.128 173.984 0.144 RESID 164 (G): CA 45.905 45.905 45.773 0.132 RESID 164 (G): H 8.890 8.890 8.543 0.347 RESID 165 (K): N 118.153 118.153 118.382 -0.229 RESID 165 (K): C 177.003 177.003 174.989 2.014 RESID 165 (K): CA 53.747 53.747 54.191 -0.444 RESID 165 (K): CB 35.003 35.003 34.968 0.035 RESID 165 (K): H 7.748 7.748 7.822 -0.074 RESID 166 (N): N 120.270 120.270 119.459 0.811 RESID 166 (N): C 174.540 174.540 173.436 1.104 RESID 166 (N): CA 52.401 52.401 51.722 0.679 RESID 166 (N): CB 36.257 36.257 38.082 -1.825 RESID 166 (N): H 8.753 8.753 8.338 0.415 RESID 167 (P): C 175.435 175.435 176.357 -0.922 RESID 167 (P): CA 63.809 63.809 63.093 0.716 RESID 167 (P): CB 31.247 31.247 32.042 -0.795 RESID 168 (R): N 122.982 122.982 123.584 -0.602 RESID 168 (R): C 172.844 172.844 175.293 -2.449 RESID 168 (R): CA 55.388 55.388 53.951 1.437 RESID 168 (R): CB 33.399 33.399 33.591 -0.192 RESID 168 (R): H 7.881 7.881 8.556 -0.675 RESID 169 (A): N 126.914 126.914 121.618 5.296 RESID 169 (A): C 177.504 177.504 176.456 1.048 RESID 169 (A): CA 50.426 50.426 49.798 0.628 RESID 169 (A): CB 19.823 19.823 21.777 -1.954 RESID 169 (A): H 8.492 8.492 8.410 0.082 RESID 170 (V): N 122.053 122.053 121.131 0.922 RESID 170 (V): C 174.560 174.560 174.119 0.441 RESID 170 (V): CA 61.814 61.814 61.093 0.721 RESID 170 (V): CB 33.817 33.817 34.345 -0.528 RESID 170 (V): H 8.449 8.449 8.374 0.075 RESID 171 (Q): N 129.880 129.880 129.036 0.844 RESID 171 (Q): C 174.334 174.334 174.650 -0.316 RESID 171 (Q): CA 54.400 54.400 55.071 -0.671 RESID 171 (Q): CB 30.968 30.968 30.023 0.945 RESID 171 (Q): H 9.370 9.370 8.491 0.879 RESID 172 (T): N 117.396 117.396 122.266 -4.870 RESID 172 (T): C 171.373 171.373 172.782 -1.409 RESID 172 (T): CA 60.663 60.663 59.853 0.810 RESID 172 (T): CB 70.489 70.489 71.896 -1.407 RESID 172 (T): H 9.106 9.106 8.716 0.390 RESID 173 (K): N 127.433 127.433 126.175 1.258 RESID 173 (K): C 174.147 174.147 175.099 -0.952 RESID 173 (K): CA 53.075 53.075 53.946 -0.871 RESID 173 (K): CB 32.211 32.211 31.440 0.771 RESID 173 (K): H 7.956 7.956 8.006 -0.050 RESID 174 (P): C 179.171 179.171 176.757 2.414 RESID 175 (G): N 107.331 107.331 108.910 -1.579 RESID 175 (G): C 173.176 173.176 172.513 0.663 RESID 175 (G): CA 43.346 43.346 44.393 -1.047 RESID 175 (G): H 8.669 8.669 8.279 0.390 RESID 176 (L): N 117.403 117.403 120.541 -3.138 RESID 176 (L): C 176.252 176.252 175.635 0.617 RESID 176 (L): CA 54.271 54.271 53.948 0.323 RESID 176 (L): CB 46.561 46.561 45.645 0.916 RESID 176 (L): H 8.561 8.561 8.354 0.207 RESID 177 (F): N 119.142 119.142 116.259 2.883 RESID 177 (F): C 176.576 176.576 173.437 3.139 RESID 177 (F): CA 53.325 53.325 55.224 -1.899 RESID 177 (F): CB 39.220 39.220 42.455 -3.235 RESID 177 (F): H 9.447 9.447 8.616 0.831 RESID 178 (K): N 122.467 122.467 122.765 -0.298 RESID 178 (K): C 177.014 177.014 176.002 1.012 RESID 178 (K): CA 55.933 55.933 55.398 0.535 RESID 178 (K): CB 31.850 31.850 34.810 -2.960 RESID 178 (K): H 9.252 9.252 8.641 0.611 RESID 179 (T): N 115.155 115.155 117.074 -1.919 RESID 179 (T): C 176.117 176.117 174.389 1.728 RESID 179 (T): CA 59.964 59.964 59.527 0.437 RESID 179 (T): CB 72.252 72.252 71.853 0.399 RESID 179 (T): H 8.049 8.049 8.513 -0.464 RESID 180 (N): C 176.004 176.004 176.806 -0.802 RESID 180 (N): CA 55.133 55.133 55.343 -0.210 RESID 180 (N): CB 37.213 37.213 38.181 -0.968 RESID 181 (A): N 122.050 122.050 119.666 2.384 RESID 181 (A): C 177.328 177.328 177.489 -0.161 RESID 181 (A): CA 51.689 51.689 53.211 -1.522 RESID 181 (A): CB 19.432 19.432 19.566 -0.134 RESID 181 (A): H 8.341 8.341 8.058 0.283 RESID 182 (G): N 107.872 107.872 103.812 4.060 RESID 182 (G): C 174.632 174.632 172.079 2.553 RESID 182 (G): CA 44.560 44.560 44.572 -0.012 RESID 182 (G): H 7.488 7.488 7.386 0.102 RESID 183 (T): N 116.595 116.595 116.456 0.139 RESID 183 (T): C 175.185 175.185 174.631 0.554 RESID 183 (T): CA 61.589 61.589 62.305 -0.716 RESID 183 (T): CB 70.938 70.938 69.063 1.875 RESID 183 (T): H 8.703 8.703 8.325 0.378 RESID 184 (I): N 123.398 123.398 129.552 -6.154 RESID 184 (I): C 175.703 175.703 174.569 1.134 RESID 184 (I): CA 60.054 60.054 60.077 -0.023 RESID 184 (I): CB 42.659 42.659 40.174 2.485 RESID 184 (I): H 9.096 9.096 8.339 0.757 RESID 185 (G): N 111.487 111.487 112.549 -1.062 RESID 185 (G): C 172.577 172.577 172.864 -0.287 RESID 185 (G): CA 46.608 46.608 44.288 2.320 RESID 185 (G): H 9.110 9.110 8.546 0.564 RESID 186 (A): N 123.555 123.555 128.281 -4.726 RESID 186 (A): C 176.406 176.406 174.592 1.814 RESID 186 (A): CA 50.261 50.261 51.258 -0.997 RESID 186 (A): CB 19.975 19.975 21.681 -1.706 RESID 186 (A): H 7.027 7.027 8.494 -1.467 RESID 187 (V): N 116.461 116.461 118.382 -1.921 RESID 187 (V): C 175.719 175.719 173.865 1.854 RESID 187 (V): CA 59.099 59.099 60.891 -1.792 RESID 187 (V): CB 33.105 33.105 34.344 -1.239 RESID 187 (V): H 9.219 9.219 8.272 0.947 RESID 188 (S): N 127.219 127.219 124.103 3.116 RESID 188 (S): C 174.177 174.177 173.455 0.722 RESID 188 (S): CA 54.874 54.874 57.175 -2.301 RESID 188 (S): CB 62.360 62.360 64.015 -1.655 RESID 188 (S): H 9.724 9.724 8.658 1.066 RESID 189 (L): N 118.748 118.748 123.167 -4.419 RESID 189 (L): C 175.673 175.673 174.429 1.244 RESID 189 (L): CA 53.331 53.331 54.114 -0.783 RESID 189 (L): CB 46.549 46.549 45.061 1.488 RESID 189 (L): H 6.944 6.944 8.018 -1.074 RESID 190 (D): N 125.657 125.657 120.426 5.231 RESID 190 (D): C 174.620 174.620 174.880 -0.260 RESID 190 (D): CA 53.305 53.305 54.210 -0.905 RESID 190 (D): CB 41.768 41.768 40.828 0.940 RESID 190 (D): H 8.769 8.769 8.431 0.338 RESID 191 (F): N 122.948 122.948 123.920 -0.972 RESID 191 (F): C 175.199 175.199 173.769 1.430 RESID 191 (F): CA 55.789 55.789 56.897 -1.108 RESID 191 (F): CB 42.202 42.202 42.225 -0.023 RESID 191 (F): H 7.378 7.378 8.143 -0.765 RESID 192 (S): N 114.285 114.285 117.594 -3.309 RESID 192 (S): CA 58.019 58.019 56.242 1.777 RESID 192 (S): CB 63.378 63.378 62.534 0.844 RESID 192 (S): H 9.366 9.366 7.133 2.233 RESID 194 (G): C 176.915 176.915 173.596 3.319 RESID 194 (G): CA 45.261 45.261 44.664 0.597 RESID 195 (T): N 119.714 119.714 111.409 8.305 RESID 195 (T): C 175.659 175.659 174.357 1.302 RESID 195 (T): CA 64.790 64.790 60.161 4.629 RESID 195 (T): CB 69.236 69.236 71.193 -1.957 RESID 195 (T): H 12.200 12.200 8.071 4.129 RESID 196 (S): N 130.630 130.630 121.394 9.236 RESID 196 (S): C 172.867 172.867 174.722 -1.855 RESID 196 (S): CA 59.657 59.657 59.743 -0.086 RESID 196 (S): CB 68.024 68.024 61.389 6.635 RESID 196 (S): H 13.087 13.087 9.122 3.965 RESID 197 (G): N 112.205 112.205 111.419 0.786 RESID 197 (G): C 173.096 173.096 173.707 -0.611 RESID 197 (G): CA 44.597 44.597 44.833 -0.236 RESID 197 (G): H 10.195 10.195 8.045 2.150 RESID 198 (S): N 115.961 115.961 118.321 -2.360 RESID 198 (S): CA 59.973 59.973 56.755 3.218 RESID 198 (S): CB 61.772 61.772 64.322 -2.550 RESID 198 (S): H 8.504 8.504 7.948 0.556 RESID 199 (P): C 174.036 174.036 175.948 -1.912 RESID 199 (P): CA 63.142 63.142 62.384 0.758 RESID 199 (P): CB 32.279 32.279 32.672 -0.393 RESID 200 (I): N 119.711 119.711 124.940 -5.229 RESID 200 (I): C 176.606 176.606 175.776 0.830 RESID 200 (I): CA 60.377 60.377 60.992 -0.615 RESID 200 (I): CB 37.704 37.704 38.749 -1.045 RESID 200 (I): H 8.400 8.400 8.121 0.279 RESID 201 (I): N 125.963 125.963 128.893 -2.930 RESID 201 (I): C 176.163 176.163 174.729 1.434 RESID 201 (I): CA 60.409 60.409 60.007 0.402 RESID 201 (I): CB 42.245 42.245 39.936 2.309 RESID 201 (I): H 9.846 9.846 8.667 1.179 RESID 202 (D): N 122.065 122.065 125.180 -3.115 RESID 202 (D): C 178.997 178.997 177.513 1.484 RESID 202 (D): CA 52.213 52.213 54.506 -2.293 RESID 202 (D): CB 42.720 42.720 43.122 -0.402 RESID 202 (D): H 8.865 8.865 8.550 0.315 RESID 203 (K): N 115.843 115.843 125.933 -10.090 RESID 203 (K): C 178.991 178.991 177.564 1.427 RESID 203 (K): CA 57.952 57.952 58.398 -0.446 RESID 203 (K): CB 31.282 31.282 31.907 -0.625 RESID 203 (K): H 7.980 7.980 8.826 -0.846 RESID 204 (K): N 118.160 118.160 119.507 -1.347 RESID 204 (K): C 177.772 177.772 177.471 0.301 RESID 204 (K): CA 55.695 55.695 57.094 -1.399 RESID 204 (K): CB 31.283 31.283 33.015 -1.732 RESID 204 (K): H 7.784 7.784 7.863 -0.079 RESID 205 (G): N 109.443 109.443 106.120 3.323 RESID 205 (G): C 174.581 174.581 174.059 0.522 RESID 205 (G): CA 45.755 45.755 44.709 1.046 RESID 205 (G): H 8.726 8.726 7.843 0.883 RESID 206 (K): N 119.625 119.625 121.088 -1.463 RESID 206 (K): C 176.298 176.298 175.509 0.789 RESID 206 (K): CA 54.207 54.207 55.840 -1.633 RESID 206 (K): CB 31.130 31.130 33.304 -2.174 RESID 206 (K): H 8.510 8.510 7.633 0.877 RESID 207 (V): N 123.120 123.120 123.392 -0.272 RESID 207 (V): C 177.560 177.560 175.254 2.306 RESID 207 (V): CA 62.691 62.691 62.221 0.470 RESID 207 (V): CB 30.300 30.300 32.951 -2.651 RESID 207 (V): H 9.106 9.106 8.618 0.488 RESID 208 (V): N 120.501 120.501 121.302 -0.801 RESID 208 (V): C 175.408 175.408 175.038 0.370 RESID 208 (V): CA 60.500 60.500 61.203 -0.703 RESID 208 (V): CB 30.010 30.010 34.027 -4.017 RESID 208 (V): H 9.038 9.038 8.883 0.155 RESID 209 (G): N 104.406 104.406 107.697 -3.291 RESID 209 (G): C 170.504 170.504 171.998 -1.494 RESID 209 (G): CA 45.074 45.074 46.247 -1.173 RESID 209 (G): H 7.552 7.552 8.026 -0.474 RESID 210 (L): N 116.749 116.749 121.287 -4.538 RESID 210 (L): C 176.866 176.866 174.883 1.983 RESID 210 (L): CA 53.477 53.477 53.996 -0.519 RESID 210 (L): CB 44.237 44.237 46.577 -2.340 RESID 210 (L): H 9.315 9.315 8.402 0.913 RESID 211 (Y): N 121.034 121.034 124.139 -3.105 RESID 211 (Y): C 175.398 175.398 174.632 0.766 RESID 211 (Y): CA 58.441 58.441 57.526 0.915 RESID 211 (Y): CB 41.028 41.028 41.282 -0.255 RESID 211 (Y): H 8.805 8.805 8.916 -0.111 RESID 212 (G): N 112.831 112.831 114.306 -1.475 RESID 212 (G): C 172.822 172.822 171.770 1.052 RESID 212 (G): CA 46.525 46.525 44.020 2.505 RESID 212 (G): H 8.115 8.115 8.164 -0.049 RESID 213 (N): N 122.619 122.619 118.348 4.271 RESID 213 (N): C 174.870 174.870 175.760 -0.890 RESID 213 (N): CA 52.940 52.940 52.783 0.157 RESID 213 (N): CB 40.948 40.948 39.602 1.346 RESID 213 (N): H 9.511 9.511 8.268 1.243 RESID 214 (G): N 112.816 112.816 113.885 -1.069 RESID 214 (G): C 172.019 172.019 174.042 -2.023 RESID 214 (G): CA 46.870 46.870 46.983 -0.113 RESID 214 (G): H 7.869 7.869 8.368 -0.499 RESID 215 (V): N 111.633 111.633 113.101 -1.468 RESID 215 (V): C 172.625 172.625 173.527 -0.902 RESID 215 (V): CA 58.982 58.982 60.033 -1.051 RESID 215 (V): CB 35.635 35.635 34.009 1.626 RESID 215 (V): H 8.410 8.410 7.491 0.919 RESID 216 (V): N 118.114 118.114 115.758 2.356 RESID 216 (V): C 178.148 178.148 175.635 2.513 RESID 216 (V): CA 60.523 60.523 60.657 -0.134 RESID 216 (V): CB 32.628 32.628 33.727 -1.099 RESID 216 (V): H 7.798 7.798 8.152 -0.354 RESID 217 (T): N 117.850 117.850 119.699 -1.849 RESID 217 (T): C 177.924 177.924 173.907 4.017 RESID 217 (T): CA 61.389 61.389 59.399 1.990 RESID 217 (T): CB 70.852 70.852 71.931 -1.079 RESID 217 (T): H 8.992 8.992 8.516 0.476 RESID 219 (S): N 111.213 111.213 112.286 -1.073 RESID 219 (S): C 175.554 175.554 174.220 1.334 RESID 219 (S): CA 58.476 58.476 59.462 -0.986 RESID 219 (S): CB 63.385 63.385 62.824 0.561 RESID 219 (S): H 7.938 7.938 8.261 -0.323 RESID 220 (G): N 110.719 110.719 107.323 3.396 RESID 220 (G): C 174.196 174.196 172.447 1.749 RESID 220 (G): CA 44.906 44.906 45.585 -0.679 RESID 220 (G): H 8.123 8.123 7.584 0.539 RESID 221 (A): N 123.931 123.931 123.356 0.575 RESID 221 (A): C 176.548 176.548 175.434 1.114 RESID 221 (A): CA 51.770 51.770 50.718 1.052 RESID 221 (A): CB 18.488 18.488 21.646 -3.158 RESID 221 (A): H 7.268 7.268 8.250 -0.982 RESID 222 (Y): N 122.796 122.796 127.547 -4.751 RESID 222 (Y): C 175.036 175.036 174.222 0.814 RESID 222 (Y): CA 58.043 58.043 58.669 -0.626 RESID 222 (Y): CB 39.754 39.754 38.747 1.007 RESID 222 (Y): H 8.162 8.162 8.324 -0.162 RESID 223 (V): N 125.985 125.985 129.706 -3.721 RESID 223 (V): C 175.171 175.171 174.701 0.470 RESID 223 (V): CA 60.198 60.198 61.859 -1.661 RESID 223 (V): CB 33.258 33.258 31.157 2.101 RESID 223 (V): H 7.957 7.957 8.225 -0.268 RESID 224 (S): N 117.035 117.035 121.801 -4.766 RESID 224 (S): C 176.078 176.078 173.349 2.729 RESID 224 (S): CA 55.947 55.947 56.102 -0.155 RESID 224 (S): CB 66.563 66.563 64.424 2.139 RESID 224 (S): H 8.507 8.507 7.776 0.731 RESID 225 (A): N 129.675 129.675 127.026 2.649 RESID 225 (A): C 180.182 180.182 176.486 3.696 RESID 225 (A): CA 53.348 53.348 50.317 3.031 RESID 225 (A): CB 18.736 18.736 21.183 -2.447 RESID 225 (A): H 9.539 9.539 8.385 1.154 RESID 226 (I): N 122.435 122.435 124.955 -2.520 RESID 226 (I): C 174.938 174.938 175.370 -0.432 RESID 226 (I): CA 62.123 62.123 61.379 0.744 RESID 226 (I): CB 35.317 35.317 36.488 -1.171 RESID 226 (I): H 7.868 7.868 8.687 -0.819 RESID 227 (A): N 130.323 130.323 130.795 -0.472 RESID 227 (A): C 175.445 175.445 176.339 -0.894 RESID 227 (A): CA 53.407 53.407 51.673 1.734 RESID 227 (A): CB 20.555 20.555 20.710 -0.155 RESID 227 (A): H 7.464 7.464 8.438 -0.974 RESID 228 (Q): N 124.539 124.539 119.305 5.234 RESID 228 (Q): C 174.675 174.675 174.721 -0.046 RESID 228 (Q): CA 53.260 53.260 54.075 -0.815 RESID 228 (Q): CB 33.316 33.316 32.088 1.228 RESID 228 (Q): H 8.308 8.308 8.130 0.178 RESID 229 (T): N 118.345 118.345 118.856 -0.511 RESID 229 (T): C 172.612 172.612 174.263 -1.651 RESID 229 (T): CA 59.803 59.803 63.645 -3.842 RESID 229 (T): CB 70.192 70.192 68.658 1.534 RESID 229 (T): H 8.040 8.040 8.312 -0.272 RESID 230 (E): N 121.363 121.363 125.945 -4.582 RESID 230 (E): C 176.736 176.736 176.380 0.356 RESID 230 (E): CA 57.048 57.048 56.072 0.976 RESID 230 (E): CB 29.811 29.811 30.123 -0.312 RESID 230 (E): H 7.787 7.787 8.254 -0.467 RESID 231 (K): N 122.827 122.827 118.316 4.511 RESID 231 (K): C 177.532 177.532 174.640 2.892 RESID 231 (K): CA 56.806 56.806 57.056 -0.250 RESID 231 (K): CB 32.285 32.285 32.010 0.275 RESID 231 (K): H 8.340 8.340 7.472 0.868 RESID 232 (S): N 120.023 120.023 118.001 2.022 RESID 232 (S): C 175.224 175.224 173.636 1.588 RESID 232 (S): CA 58.221 58.221 57.806 0.415 RESID 232 (S): CB 63.872 63.872 64.404 -0.532 RESID 232 (S): H 8.784 8.784 8.536 0.248 RESID 233 (I): N 123.262 123.262 125.042 -1.780 RESID 233 (I): C 176.907 176.907 176.224 0.683 RESID 233 (I): CA 61.030 61.030 63.298 -2.268 RESID 233 (I): CB 38.409 38.409 38.026 0.383 RESID 233 (I): H 8.299 8.299 8.995 -0.696 RESID 234 (E): N 124.479 124.479 115.909 8.570 RESID 234 (E): C 176.583 176.583 176.530 0.053 RESID 234 (E): CA 56.342 56.342 58.846 -2.504 RESID 234 (E): CB 30.060 30.060 26.944 3.116 RESID 234 (E): H 8.386 8.386 8.834 -0.448 RESID 235 (D): N 121.753 121.753 122.198 -0.445 RESID 235 (D): C 176.217 176.217 176.325 -0.108 RESID 235 (D): CA 54.345 54.345 56.052 -1.707 RESID 235 (D): CB 41.157 41.157 40.950 0.207 RESID 235 (D): H 8.365 8.365 7.827 0.538 RESID 236 (N): N 119.728 119.728 118.054 1.674 RESID 236 (N): C 173.890 173.890 173.032 0.858 RESID 236 (N): CA 51.358 51.358 51.239 0.119 RESID 236 (N): CB 38.745 38.745 39.331 -0.586 RESID 236 (N): H 8.412 8.412 7.954 0.458 RESID 237 (P): C 177.574 177.574 177.478 0.096 RESID 237 (P): CA 63.402 63.402 62.756 0.646 RESID 237 (P): CB 31.773 31.773 32.223 -0.450 RESID 238 (E): N 120.296 120.296 124.743 -4.447 RESID 238 (E): C 177.073 177.073 176.825 0.248 RESID 238 (E): CA 56.671 56.671 56.192 0.479 RESID 238 (E): CB 29.638 29.638 28.158 1.480 RESID 238 (E): H 8.400 8.400 8.821 -0.421 RESID 239 (I): N 121.545 121.545 117.326 4.219 RESID 239 (I): C 175.973 175.973 176.682 -0.709 RESID 239 (I): CA 61.147 61.147 63.277 -2.130 RESID 239 (I): CB 38.523 38.523 36.293 2.230 RESID 239 (I): H 8.029 8.029 8.180 -0.151 N HA C CA CB H RESID 3 (A): 2.371 ----- 1.649 -1.301 -1.270 -0.174 RESID 4 (A): 2.024 ----- 2.018 -0.935 -0.442 0.343 RESID 5 (D): 0.410 ----- 1.711 0.736 0.018 0.200 RESID 6 (L): -2.815 ----- 1.314 0.069 -1.313 0.364 RESID 7 (E): -2.326 ----- 1.370 -0.529 2.105 0.676 RESID 8 (L): -11.283 ----- 2.627 -0.769 1.814 0.034 RESID 9 (E): -5.531 ----- -0.340 1.087 1.297 -0.047 RESID 10 (R): 8.440 ----- 0.970 2.491 -2.301 0.711 RESID 11 (A): 1.514 ----- 0.810 0.349 2.098 0.942 RESID 12 (A): -3.979 ----- 1.702 0.376 2.080 -0.135 RESID 13 (D): 1.940 ----- 0.764 1.248 -0.904 0.245 RESID 14 (V): 1.879 ----- -0.229 0.751 -0.732 0.784 RESID 15 (K): -0.692 ----- -1.463 0.346 -0.729 -0.731 RESID 16 (W): 0.134 ----- 0.056 1.225 0.979 0.226 RESID 17 (E): 4.490 ----- 1.062 -1.901 -0.836 1.021 RESID 18 (D): 2.972 ----- 0.785 0.865 0.195 0.209 RESID 19 (Q): -2.089 ----- 0.274 1.389 0.386 1.043 RESID 20 (A): -1.200 ----- 0.766 -0.444 1.827 -0.100 RESID 21 (E): -4.376 ----- -1.213 0.267 0.145 0.124 RESID 22 (I): -4.143 ----- 1.596 -1.184 2.710 -0.282 RESID 23 (S): -2.027 ----- 5.152 0.836 -1.104 0.378 RESID 24 (G): 1.303 ----- -0.554 -0.360 ----- -0.266 RESID 25 (S): -0.828 ----- -0.361 -0.297 -0.785 -0.584 RESID 26 (S): -5.588 ----- -0.042 -0.840 -1.061 0.856 RESID 27 (P): ----- ----- -0.592 0.840 -0.194 ----- RESID 28 (I): -1.426 ----- 0.457 -0.168 1.591 -0.141 RESID 29 (L): -3.007 ----- -0.339 -0.126 1.512 0.377 RESID 30 (S): 2.901 ----- ----- 0.745 -0.274 0.562 RESID 31 (I): -7.354 ----- 1.249 -1.514 1.914 0.013 RESID 32 (T): -2.656 ----- -0.342 -0.184 2.057 0.363 RESID 33 (I): -1.743 ----- 2.160 -0.058 0.429 0.348 RESID 34 (S): 0.499 ----- 2.906 1.867 -0.444 0.561 RESID 35 (E): -5.661 ----- 1.623 1.481 -0.500 -0.245 RESID 36 (D): -0.882 ----- 1.370 -2.250 0.309 -0.686 RESID 37 (G): 2.846 ----- 1.751 1.117 ----- 0.117 RESID 38 (S): -3.271 ----- 0.987 0.413 0.416 -0.128 RESID 39 (M): -0.129 ----- 0.075 -0.711 0.132 0.864 RESID 40 (S): 0.465 ----- 0.730 0.100 -0.843 -0.175 RESID 41 (I): 1.901 ----- 0.389 2.769 -2.291 0.486 RESID 42 (K): 0.477 ----- 1.194 0.111 1.817 0.031 RESID 46 (E): ----- ----- ----- ----- ----- -0.226 RESID 47 (E): 1.849 ----- 1.427 0.900 -0.910 0.189 RESID 48 (Q): 0.287 ----- 1.567 0.275 -0.312 -0.280 RESID 49 (T): 4.735 ----- 0.856 0.903 -0.103 0.030 RESID 50 (L): 7.219 ----- 0.969 0.401 -0.224 0.457 RESID 51 (G): 3.011 ----- 1.519 -0.399 ----- 0.046 RESID 54 (G): ----- ----- 0.977 -0.382 ----- ----- RESID 55 (S): -1.959 ----- 0.187 1.366 -0.446 0.069 RESID 56 (G): -0.323 ----- 0.349 0.638 ----- 0.053 RESID 59 (G): ----- ----- 0.852 0.687 ----- ----- RESID 60 (E): 0.117 ----- 0.525 0.351 0.030 -0.363 RESID 61 (F): 4.143 ----- 1.795 -1.240 1.661 0.189 RESID 62 (A): 5.317 ----- 1.571 -1.117 0.018 0.126 RESID 63 (G): 3.378 ----- 0.403 0.918 ----- 0.231 RESID 64 (V): -5.884 ----- 0.991 -1.541 0.182 -0.551 RESID 65 (L): 7.915 ----- 1.887 0.164 -3.096 0.517 RESID 66 (W): -3.558 ----- 0.969 1.698 2.183 -0.217 RESID 67 (D): 3.634 ----- 1.644 -0.352 -0.205 0.593 RESID 68 (V): 3.051 ----- 1.188 1.390 -1.105 0.480 RESID 69 (P): ----- ----- 0.501 -0.944 -0.683 ----- RESID 70 (S): 2.912 ----- 0.961 1.356 -2.156 0.712 RESID 73 (P): ----- ----- 1.522 0.845 1.665 ----- RESID 74 (V): -0.454 ----- 2.379 -0.719 1.060 0.346 RESID 75 (G): 0.033 ----- 1.340 0.062 ----- 0.314 RESID 76 (K): 4.040 ----- 0.687 -0.333 0.021 0.111 RESID 77 (A): 0.957 ----- 0.649 0.070 0.191 0.426 RESID 81 (D): 0.718 ----- 2.727 0.443 -0.611 -0.823 RESID 82 (G): -0.294 ----- 0.124 0.422 ----- 0.199 RESID 83 (A): -0.335 ----- 1.672 -0.493 -0.310 1.385 RESID 84 (Y): -1.341 ----- 0.284 0.009 0.237 0.732 RESID 85 (R): -4.837 ----- 0.617 -0.183 0.816 0.388 RESID 86 (I): -3.913 ----- 1.281 0.541 -0.352 0.251 RESID 87 (K): -0.285 ----- -0.287 0.428 0.325 0.857 RESID 88 (Q): -1.114 ----- 1.574 -1.042 3.214 0.823 RESID 89 (K): 7.945 ----- 0.321 3.921 -2.547 0.833 RESID 90 (G): 6.133 ----- 0.017 0.378 ----- -0.348 RESID 91 (I): -6.204 ----- 1.732 -4.395 0.153 -0.549 RESID 92 (L): 2.363 ----- 2.302 -1.045 -2.087 0.115 RESID 93 (G): 3.220 ----- 0.825 -1.470 ----- -0.185 RESID 94 (Y): 2.125 ----- 3.262 0.847 0.562 0.975 RESID 95 (S): -1.023 ----- 2.071 -0.057 -0.176 1.060 RESID 96 (Q): 1.528 ----- ----- 0.500 -1.728 0.741 RESID 97 (I): -0.386 ----- 0.830 0.601 -0.685 0.122 RESID 98 (G): 0.159 ----- -0.419 0.339 ----- -0.196 RESID 99 (A): 2.363 ----- 1.171 -0.221 1.501 0.822 RESID 100 (G): -1.350 ----- 1.911 1.069 ----- 0.014 RESID 101 (V): -9.272 ----- 0.085 -2.022 4.005 0.293 RESID 102 (Y): 2.700 ----- 1.223 -1.988 0.845 0.875 RESID 103 (K): 1.735 ----- -0.334 2.887 0.343 0.680 RESID 104 (E): 3.858 ----- -0.407 -1.630 -0.835 0.378 RESID 105 (G): -8.680 ----- 0.697 0.094 ----- -0.145 RESID 106 (T): 4.762 ----- 0.092 1.472 0.468 0.014 RESID 107 (F): -0.136 ----- -0.414 0.217 -0.909 0.456 RESID 108 (H): -2.594 ----- 1.350 1.683 -0.573 -0.285 RESID 109 (T): -2.741 ----- 1.310 0.857 -3.032 0.730 RESID 110 (M): -2.948 ----- 2.804 -0.334 -0.228 0.540 RESID 111 (W): 3.409 ----- 1.097 0.829 -3.833 -0.825 RESID 112 (H): -5.948 ----- -0.751 2.118 -0.430 0.957 RESID 113 (V): -0.810 ----- -0.248 0.191 -0.629 -1.125 RESID 114 (T): -5.857 ----- ----- 1.254 -0.221 -1.106 RESID 115 (R): -0.035 ----- -0.660 -1.123 1.195 0.247 RESID 116 (G): -4.831 ----- 1.077 0.459 ----- -0.987 RESID 117 (A): -1.160 ----- 3.506 -0.080 -1.067 0.317 RESID 118 (V): 0.773 ----- -0.131 -3.385 -0.685 0.546 RESID 119 (L): -7.331 ----- 2.160 -0.800 -0.207 -0.790 RESID 120 (M): -2.521 -0.796 ----- ----- -21.257 -0.367 RESID 121 (H): 0.085 ----- 0.110 0.788 -1.317 -0.230 RESID 122 (K): 3.520 ----- 1.893 -0.819 -1.508 0.705 RESID 123 (G): -0.109 ----- 0.082 0.437 ----- 0.222 RESID 124 (K): 0.620 ----- -0.149 0.847 -1.846 -0.103 RESID 125 (R): 3.460 ----- 1.408 0.918 -0.335 -0.071 RESID 126 (I): 4.749 ----- 1.694 0.594 -1.556 0.850 RESID 127 (E): -1.819 ----- 1.468 2.450 -2.555 0.411 RESID 129 (S): ----- ----- -0.286 -1.144 1.111 ----- RESID 130 (W): 2.669 ----- 0.375 0.640 -2.379 -0.318 RESID 131 (A): -3.248 ----- 0.863 0.712 1.220 -0.620 RESID 132 (D): -7.654 ----- 0.760 0.352 1.101 -0.902 RESID 133 (V): 0.300 ----- 0.436 1.377 -0.662 -0.052 RESID 134 (K): 0.512 ----- 0.230 0.636 -0.432 0.127 RESID 135 (K): -1.264 ----- 0.293 1.246 0.752 -0.423 RESID 136 (D): -1.815 ----- 1.093 -0.748 -2.256 0.133 RESID 137 (L): -2.155 ----- 0.230 -0.015 -0.505 -0.525 RESID 138 (I): -0.928 ----- -1.696 -0.117 0.016 -0.100 RESID 139 (S): -0.982 ----- 1.492 0.502 1.712 0.871 RESID 140 (Y): -6.727 ----- 0.931 0.394 0.229 0.608 RESID 141 (G): -3.347 ----- 0.484 1.287 ----- 0.096 RESID 142 (G): -0.432 ----- 0.166 -0.753 ----- -0.274 RESID 143 (G): -1.576 ----- -0.868 0.714 ----- 0.339 RESID 144 (W): -3.911 ----- 4.416 3.498 1.316 -0.660 RESID 145 (K): 0.787 ----- 3.035 -1.888 1.333 3.412 RESID 146 (L): -1.117 ----- 1.172 -0.285 -2.135 -2.545 RESID 147 (E): -1.022 ----- 0.833 -1.966 2.134 0.498 RESID 148 (G): 5.051 ----- 1.839 1.963 ----- 0.233 RESID 149 (E): 7.303 ----- 0.639 0.536 1.809 0.397 RESID 150 (W): 0.980 ----- -0.502 1.226 -2.177 0.644 RESID 151 (K): 1.235 ----- -1.948 0.227 1.924 -0.806 RESID 152 (E): -3.923 ----- 1.355 0.497 0.210 -0.717 RESID 153 (G): -1.951 ----- 0.721 0.360 ----- -0.149 RESID 154 (E): -1.887 ----- 1.294 1.050 -0.318 -0.074 RESID 155 (E): ----- ----- 0.093 0.385 1.601 ----- RESID 156 (V): -6.718 ----- 0.809 -1.323 3.263 0.562 RESID 157 (Q): -7.823 ----- 2.036 0.316 -1.364 0.734 RESID 158 (V): -2.598 ----- 0.337 1.753 -3.486 0.461 RESID 159 (L): 5.762 ----- -2.417 -0.190 -2.258 0.176 RESID 160 (A): -4.352 ----- 2.297 0.799 -2.019 -0.814 RESID 161 (L): 3.133 ----- -0.869 -1.620 -1.846 -0.634 RESID 162 (E): -3.144 ----- 1.638 0.580 0.223 0.029 RESID 163 (P): ----- ----- 0.859 0.385 0.228 ----- RESID 164 (G): -3.054 ----- 0.144 0.132 ----- 0.347 RESID 165 (K): -0.229 ----- 2.014 -0.444 0.035 -0.074 RESID 166 (N): 0.811 ----- 1.104 0.679 -1.825 0.415 RESID 167 (P): ----- ----- -0.922 0.716 -0.795 ----- RESID 168 (R): -0.602 ----- -2.449 1.437 -0.192 -0.675 RESID 169 (A): 5.296 ----- 1.048 0.628 -1.954 0.082 RESID 170 (V): 0.922 ----- 0.441 0.721 -0.528 0.075 RESID 171 (Q): 0.844 ----- -0.316 -0.671 0.945 0.879 RESID 172 (T): -4.870 ----- -1.409 0.810 -1.407 0.390 RESID 173 (K): 1.258 ----- -0.952 -0.871 0.771 -0.050 RESID 174 (P): ----- ----- 2.414 ----- ----- ----- RESID 175 (G): -1.579 ----- 0.663 -1.047 ----- 0.390 RESID 176 (L): -3.138 ----- 0.617 0.323 0.916 0.207 RESID 177 (F): 2.883 ----- 3.139 -1.899 -3.235 0.831 RESID 178 (K): -0.298 ----- 1.012 0.535 -2.960 0.611 RESID 179 (T): -1.919 ----- 1.728 0.437 0.399 -0.464 RESID 180 (N): ----- ----- -0.802 -0.210 -0.968 ----- RESID 181 (A): 2.384 ----- -0.161 -1.522 -0.134 0.283 RESID 182 (G): 4.060 ----- 2.553 -0.012 ----- 0.102 RESID 183 (T): 0.139 ----- 0.554 -0.716 1.875 0.378 RESID 184 (I): -6.154 ----- 1.134 -0.023 2.485 0.757 RESID 185 (G): -1.062 ----- -0.287 2.320 ----- 0.564 RESID 186 (A): -4.726 ----- 1.814 -0.997 -1.706 -1.467 RESID 187 (V): -1.921 ----- 1.854 -1.792 -1.239 0.947 RESID 188 (S): 3.116 ----- 0.722 -2.301 -1.655 1.066 RESID 189 (L): -4.419 ----- 1.244 -0.783 1.488 -1.074 RESID 190 (D): 5.231 ----- -0.260 -0.905 0.940 0.338 RESID 191 (F): -0.972 ----- 1.430 -1.108 -0.023 -0.765 RESID 192 (S): -3.309 ----- ----- 1.777 0.844 2.233 RESID 194 (G): ----- ----- 3.319 0.597 ----- ----- RESID 195 (T): 8.305 ----- 1.302 4.629 -1.957 4.129 RESID 196 (S): 9.236 ----- -1.855 -0.086 6.635 3.965 RESID 197 (G): 0.786 ----- -0.611 -0.236 ----- 2.150 RESID 198 (S): -2.360 ----- ----- 3.218 -2.550 0.556 RESID 199 (P): ----- ----- -1.912 0.758 -0.393 ----- RESID 200 (I): -5.229 ----- 0.830 -0.615 -1.045 0.279 RESID 201 (I): -2.930 ----- 1.434 0.402 2.309 1.179 RESID 202 (D): -3.115 ----- 1.484 -2.293 -0.402 0.315 RESID 203 (K): -10.090 ----- 1.427 -0.446 -0.625 -0.846 RESID 204 (K): -1.347 ----- 0.301 -1.399 -1.732 -0.079 RESID 205 (G): 3.323 ----- 0.522 1.046 ----- 0.883 RESID 206 (K): -1.463 ----- 0.789 -1.633 -2.174 0.877 RESID 207 (V): -0.272 ----- 2.306 0.470 -2.651 0.488 RESID 208 (V): -0.801 ----- 0.370 -0.703 -4.017 0.155 RESID 209 (G): -3.291 ----- -1.494 -1.173 ----- -0.474 RESID 210 (L): -4.538 ----- 1.983 -0.519 -2.340 0.913 RESID 211 (Y): -3.105 ----- 0.766 0.915 -0.255 -0.111 RESID 212 (G): -1.475 ----- 1.052 2.505 ----- -0.049 RESID 213 (N): 4.271 ----- -0.890 0.157 1.346 1.243 RESID 214 (G): -1.069 ----- -2.023 -0.113 ----- -0.499 RESID 215 (V): -1.468 ----- -0.902 -1.051 1.626 0.919 RESID 216 (V): 2.356 ----- 2.513 -0.134 -1.099 -0.354 RESID 217 (T): -1.849 ----- 4.017 1.990 -1.079 0.476 RESID 219 (S): -1.073 ----- 1.334 -0.986 0.561 -0.323 RESID 220 (G): 3.396 ----- 1.749 -0.679 ----- 0.539 RESID 221 (A): 0.575 ----- 1.114 1.052 -3.158 -0.982 RESID 222 (Y): -4.751 ----- 0.814 -0.626 1.007 -0.162 RESID 223 (V): -3.721 ----- 0.470 -1.661 2.101 -0.268 RESID 224 (S): -4.766 ----- 2.729 -0.155 2.139 0.731 RESID 225 (A): 2.649 ----- 3.696 3.031 -2.447 1.154 RESID 226 (I): -2.520 ----- -0.432 0.744 -1.171 -0.819 RESID 227 (A): -0.472 ----- -0.894 1.734 -0.155 -0.974 RESID 228 (Q): 5.234 ----- -0.046 -0.815 1.228 0.178 RESID 229 (T): -0.511 ----- -1.651 -3.842 1.534 -0.272 RESID 230 (E): -4.582 ----- 0.356 0.976 -0.312 -0.467 RESID 231 (K): 4.511 ----- 2.892 -0.250 0.275 0.868 RESID 232 (S): 2.022 ----- 1.588 0.415 -0.532 0.248 RESID 233 (I): -1.780 ----- 0.683 -2.268 0.383 -0.696 RESID 234 (E): 8.570 ----- 0.053 -2.504 3.116 -0.448 RESID 235 (D): -0.445 ----- -0.108 -1.707 0.207 0.538 RESID 236 (N): 1.674 ----- 0.858 0.119 -0.586 0.458 RESID 237 (P): ----- ----- 0.096 0.646 -0.450 ----- RESID 238 (E): -4.447 ----- 0.248 0.479 1.480 -0.421 RESID 239 (I): 4.219 ----- -0.709 -2.130 2.230 -0.151 DATA CS_STAT_INFO N RMS: 3.723 ppm Count: 207 Average Difference: 0.397 +/- 3.711 ppm DATA CS_STAT_INFO HA RMS: 0.796 ppm Count: 1 Average Difference: 0.796 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.469 ppm Count: 216 Average Difference: -0.811 +/- 1.227 ppm DATA CS_STAT_INFO CA RMS: 1.281 ppm Count: 220 Average Difference: -0.108 +/- 1.279 ppm DATA CS_STAT_INFO CB RMS: 2.219 ppm Count: 189 Average Difference: 0.228 +/- 2.214 ppm DATA CS_STAT_INFO HN RMS: 0.780 ppm Count: 208 Average Difference: -0.201 +/- 0.756 ppm