For BMRB entry 17603: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (N): N 115.826 115.826 119.221 -3.395 RESID 2 (N): HA 4.467 4.467 4.605 -0.138 RESID 2 (N): C 174.640 174.640 174.306 0.334 RESID 2 (N): CA 51.914 51.914 52.156 -0.242 RESID 2 (N): CB 40.244 40.244 40.011 0.233 RESID 2 (N): H 6.923 6.923 7.722 -0.799 RESID 3 (I): N 116.880 116.880 119.954 -3.074 RESID 3 (I): HA 4.077 4.077 3.878 0.199 RESID 3 (I): C 174.099 174.099 176.426 -2.327 RESID 3 (I): CA 61.631 61.631 62.968 -1.337 RESID 3 (I): CB 38.192 38.192 37.938 0.254 RESID 3 (I): H 8.815 8.815 8.489 0.326 RESID 4 (F): N 121.992 121.992 119.073 2.919 RESID 4 (F): HA 4.029 4.029 4.222 -0.193 RESID 4 (F): C 177.093 177.093 178.122 -1.029 RESID 4 (F): CA 61.008 61.008 62.190 -1.181 RESID 4 (F): CB 38.160 38.160 38.323 -0.163 RESID 4 (F): H 7.336 7.336 8.045 -0.709 RESID 5 (E): N 118.284 118.284 119.154 -0.870 RESID 5 (E): HA 3.781 3.781 3.970 -0.189 RESID 5 (E): C 178.340 178.340 179.145 -0.805 RESID 5 (E): CA 58.649 58.649 58.986 -0.337 RESID 5 (E): CB 30.356 30.356 29.117 1.239 RESID 5 (E): H 7.892 7.892 8.628 -0.736 RESID 6 (M): N 118.546 118.546 120.908 -2.362 RESID 6 (M): HA 3.314 3.314 3.822 -0.508 RESID 6 (M): C 177.078 177.078 178.288 -1.210 RESID 6 (M): CA 58.988 58.988 59.340 -0.352 RESID 6 (M): CB 34.498 34.498 32.511 1.987 RESID 6 (M): H 7.946 7.946 8.421 -0.475 RESID 7 (L): N 116.516 116.516 118.328 -1.812 RESID 7 (L): HA 3.968 3.968 3.897 0.071 RESID 7 (L): C 178.579 178.579 178.879 -0.300 RESID 7 (L): CA 57.605 57.605 57.543 0.062 RESID 7 (L): CB 41.894 41.894 41.350 0.544 RESID 7 (L): H 7.969 7.969 8.220 -0.251 RESID 8 (R): N 120.793 120.793 119.337 1.456 RESID 8 (R): HA 3.559 3.559 3.794 -0.235 RESID 8 (R): C 180.018 180.018 179.228 0.790 RESID 8 (R): CA 60.246 60.246 59.533 0.713 RESID 8 (R): CB 29.518 29.518 30.006 -0.488 RESID 8 (R): H 8.161 8.161 8.120 0.041 RESID 9 (I): N 120.805 120.805 119.389 1.416 RESID 9 (I): HA 3.573 3.573 3.764 -0.191 RESID 9 (I): C 177.878 177.878 177.283 0.595 RESID 9 (I): CA 65.276 65.276 64.757 0.519 RESID 9 (I): CB 38.273 38.273 38.131 0.142 RESID 9 (I): H 7.628 7.628 7.933 -0.305 RESID 10 (D): N 118.172 118.172 117.841 0.331 RESID 10 (D): HA 4.406 4.406 4.634 -0.228 RESID 10 (D): C 178.041 178.041 178.320 -0.279 RESID 10 (D): CA 58.294 58.294 56.995 1.299 RESID 10 (D): CB 41.871 41.871 41.098 0.773 RESID 10 (D): H 7.999 7.999 7.993 0.006 RESID 11 (E): N 115.562 115.562 115.938 -0.376 RESID 11 (E): HA 4.641 4.641 4.558 0.083 RESID 11 (E): C 178.197 178.197 177.498 0.699 RESID 11 (E): CA 56.104 56.104 56.131 -0.027 RESID 11 (E): CB 31.095 31.095 31.267 -0.172 RESID 11 (E): H 8.855 8.855 8.301 0.554 RESID 12 (G): N 109.971 109.971 108.640 1.331 RESID 12 (G): C 170.049 170.049 171.924 -1.875 RESID 12 (G): CA 44.694 44.694 44.999 -0.305 RESID 12 (G): H 7.550 7.550 7.946 -0.396 RESID 13 (L): N 117.547 117.547 120.696 -3.149 RESID 13 (L): HA 4.458 4.458 5.059 -0.601 RESID 13 (L): C 175.566 175.566 175.463 0.103 RESID 13 (L): CA 54.572 54.572 54.182 0.390 RESID 13 (L): CB 43.867 43.867 44.336 -0.469 RESID 13 (L): H 7.755 7.755 8.175 -0.420 RESID 14 (R): N 126.722 126.722 126.168 0.554 RESID 14 (R): HA 4.685 4.685 4.670 0.015 RESID 14 (R): C 175.979 175.979 175.436 0.543 RESID 14 (R): CA 54.263 54.263 55.010 -0.747 RESID 14 (R): CB 32.818 32.818 33.265 -0.447 RESID 14 (R): H 8.214 8.214 8.358 -0.144 RESID 15 (L): N 123.112 123.112 121.327 1.785 RESID 15 (L): HA 4.345 4.345 4.384 -0.039 RESID 15 (L): C 173.808 173.808 176.045 -2.237 RESID 15 (L): CA 54.773 54.773 55.070 -0.297 RESID 15 (L): CB 39.772 39.772 42.306 -2.534 RESID 15 (L): H 8.823 8.823 8.650 0.173 RESID 16 (K): N 115.048 115.048 119.353 -4.305 RESID 16 (K): HA 5.356 5.356 5.259 0.097 RESID 16 (K): C 176.072 176.072 176.752 -0.680 RESID 16 (K): CA 53.873 53.873 54.201 -0.328 RESID 16 (K): CB 35.961 35.961 35.228 0.733 RESID 16 (K): H 7.124 7.124 7.318 -0.194 RESID 17 (I): N 120.916 120.916 126.323 -5.407 RESID 17 (I): HA 4.108 4.108 4.292 -0.184 RESID 17 (I): C 174.826 174.826 176.491 -1.665 RESID 17 (I): CA 63.946 63.946 63.467 0.479 RESID 17 (I): CB 38.482 38.482 37.377 1.105 RESID 17 (I): H 7.555 7.555 8.258 -0.703 RESID 18 (Y): N 128.021 128.021 125.980 2.041 RESID 18 (Y): HA 5.076 5.076 5.117 -0.041 RESID 18 (Y): C 172.698 172.698 173.528 -0.830 RESID 18 (Y): CA 55.606 55.606 55.295 0.311 RESID 18 (Y): CB 41.514 41.514 40.910 0.604 RESID 18 (Y): H 9.340 9.340 9.092 0.248 RESID 19 (K): N 122.578 122.578 120.916 1.662 RESID 19 (K): HA 4.533 4.533 4.555 -0.022 RESID 19 (K): C 175.823 175.823 176.226 -0.403 RESID 19 (K): CA 55.106 55.106 55.008 0.098 RESID 19 (K): CB 34.220 34.220 33.873 0.347 RESID 19 (K): H 8.260 8.260 8.416 -0.156 RESID 20 (D): N 125.695 125.695 124.467 1.228 RESID 20 (D): HA 4.591 4.591 4.753 -0.162 RESID 20 (D): C 178.065 178.065 178.326 -0.261 RESID 20 (D): CA 52.784 52.784 53.182 -0.398 RESID 20 (D): CB 40.920 40.920 41.629 -0.709 RESID 20 (D): H 8.517 8.517 8.841 -0.324 RESID 21 (T): N 110.206 110.206 109.498 0.708 RESID 21 (T): HA 3.982 3.982 4.030 -0.048 RESID 21 (T): C 175.854 175.854 175.609 0.245 RESID 21 (T): CA 65.025 65.025 64.722 0.303 RESID 21 (T): CB 68.796 68.796 68.727 0.069 RESID 21 (T): H 7.953 7.953 8.702 -0.749 RESID 22 (E): N 120.359 120.359 119.826 0.533 RESID 22 (E): HA 4.173 4.173 4.225 -0.052 RESID 22 (E): C 175.597 175.597 176.634 -1.037 RESID 22 (E): CA 56.298 56.298 55.819 0.479 RESID 22 (E): CB 30.353 30.353 30.052 0.301 RESID 22 (E): H 8.013 8.013 8.049 -0.036 RESID 23 (G): N 106.729 106.729 106.732 -0.003 RESID 23 (G): C 173.526 173.526 174.055 -0.529 RESID 23 (G): CA 44.966 44.966 45.050 -0.084 RESID 23 (G): H 7.841 7.841 7.810 0.031 RESID 24 (Y): N 120.577 120.577 119.510 1.067 RESID 24 (Y): HA 4.875 4.875 4.514 0.361 RESID 24 (Y): C 177.535 177.535 175.788 1.747 RESID 24 (Y): CA 55.243 55.243 56.462 -1.219 RESID 24 (Y): CB 38.301 38.301 39.081 -0.780 RESID 24 (Y): H 8.116 8.116 8.078 0.038 RESID 25 (Y): N 122.385 122.385 123.193 -0.808 RESID 25 (Y): HA 4.935 4.935 4.892 0.043 RESID 25 (Y): C 175.310 175.310 176.203 -0.893 RESID 25 (Y): CA 59.794 59.794 60.014 -0.221 RESID 25 (Y): CB 39.893 39.893 37.885 2.008 RESID 25 (Y): H 8.679 8.679 8.884 -0.205 RESID 26 (T): N 120.628 120.628 118.052 2.576 RESID 26 (T): HA 5.179 5.179 5.059 0.120 RESID 26 (T): C 180.259 180.259 172.608 7.651 RESID 26 (T): CA 61.015 61.015 61.286 -0.271 RESID 26 (T): CB 72.424 72.424 72.397 0.027 RESID 26 (T): H 9.362 9.362 9.068 0.294 RESID 27 (I): N 120.468 120.468 120.688 -0.220 RESID 27 (I): HA 4.546 4.546 4.517 0.029 RESID 27 (I): C 172.440 172.440 174.633 -2.193 RESID 27 (I): CA 60.507 60.507 59.798 0.709 RESID 27 (I): CB 43.183 43.183 42.034 1.149 RESID 27 (I): H 8.814 8.814 8.533 0.281 RESID 28 (G): N 112.172 112.172 112.807 -0.635 RESID 28 (G): C 174.772 174.772 174.188 0.584 RESID 28 (G): CA 45.997 45.997 46.076 -0.079 RESID 28 (G): H 8.553 8.553 8.797 -0.244 RESID 29 (I): N 133.320 133.320 125.106 8.214 RESID 29 (I): HA 4.826 4.826 4.403 0.423 RESID 29 (I): C 176.677 176.677 176.606 0.071 RESID 29 (I): CA 59.212 59.212 60.758 -1.546 RESID 29 (I): CB 35.861 35.861 36.696 -0.835 RESID 29 (I): H 10.142 10.142 8.637 1.505 RESID 30 (G): N 108.192 108.192 112.458 -4.266 RESID 30 (G): C 173.131 173.131 174.254 -1.123 RESID 30 (G): CA 47.191 47.191 46.065 1.126 RESID 30 (G): H 8.121 8.121 8.384 -0.263 RESID 31 (H): N 115.740 115.740 120.124 -4.384 RESID 31 (H): HA 4.301 4.301 4.655 -0.354 RESID 31 (H): C 173.495 173.495 174.592 -1.097 RESID 31 (H): CA 56.674 56.674 54.883 1.791 RESID 31 (H): CB 27.571 27.571 30.002 -2.431 RESID 31 (H): H 8.266 8.266 8.419 -0.153 RESID 32 (L): N 132.140 132.140 128.671 3.469 RESID 32 (L): HA 4.089 4.089 4.007 0.082 RESID 32 (L): C 176.486 176.486 175.655 0.831 RESID 32 (L): CA 55.840 55.840 55.487 0.353 RESID 32 (L): CB 41.934 41.934 42.206 -0.272 RESID 32 (L): H 7.873 7.873 8.287 -0.414 RESID 33 (L): N 125.594 125.594 126.371 -0.777 RESID 33 (L): HA 4.436 4.436 4.370 0.066 RESID 33 (L): C 176.139 176.139 177.132 -0.993 RESID 33 (L): CA 55.682 55.682 55.931 -0.249 RESID 33 (L): CB 43.449 43.449 43.111 0.338 RESID 33 (L): H 9.060 9.060 8.785 0.275 RESID 34 (T): N 109.512 109.512 109.032 0.480 RESID 34 (T): HA 4.485 4.485 4.392 0.093 RESID 34 (T): C 171.666 171.666 172.303 -0.637 RESID 34 (T): CA 60.278 60.278 61.365 -1.087 RESID 34 (T): CB 67.479 67.479 71.442 -3.963 RESID 34 (T): H 7.266 7.266 7.383 -0.117 RESID 35 (K): N 125.041 125.041 122.556 2.485 RESID 35 (K): HA 4.294 4.294 4.023 0.271 RESID 35 (K): C 176.714 176.714 176.757 -0.043 RESID 35 (K): CA 56.355 56.355 55.906 0.449 RESID 35 (K): CB 32.386 32.386 32.284 0.102 RESID 35 (K): H 8.556 8.556 8.283 0.273 RESID 36 (S): N 119.417 119.417 117.699 1.718 RESID 36 (S): CA 57.016 57.016 56.275 0.741 RESID 36 (S): CB 64.053 64.053 63.781 0.272 RESID 36 (S): H 8.671 8.671 7.811 0.860 RESID 37 (P): HA 4.834 4.834 4.579 0.255 RESID 37 (P): C 177.182 177.182 176.815 0.367 RESID 37 (P): CA 63.717 63.717 63.438 0.279 RESID 37 (P): CB 30.652 30.652 31.942 -1.290 RESID 38 (S): N 116.310 116.310 116.123 0.187 RESID 38 (S): HA 4.703 4.703 4.572 0.131 RESID 38 (S): C 174.405 174.405 175.306 -0.901 RESID 38 (S): CA 56.494 56.494 56.686 -0.192 RESID 38 (S): CB 63.608 63.608 63.569 0.039 RESID 38 (S): H 8.189 8.189 7.764 0.425 RESID 39 (L): N 132.784 132.784 130.486 2.298 RESID 39 (L): HA 3.355 3.355 3.352 0.003 RESID 39 (L): C 178.441 178.441 177.572 0.869 RESID 39 (L): CA 57.258 57.258 57.147 0.111 RESID 39 (L): CB 41.485 41.485 41.849 -0.364 RESID 39 (L): H 8.916 8.916 8.793 0.123 RESID 40 (N): N 116.840 116.840 117.515 -0.675 RESID 40 (N): HA 4.263 4.263 4.342 -0.079 RESID 40 (N): C 178.226 178.226 177.435 0.791 RESID 40 (N): CA 56.338 56.338 55.977 0.361 RESID 40 (N): CB 37.723 37.723 37.631 0.092 RESID 40 (N): H 8.255 8.255 8.221 0.034 RESID 41 (A): N 123.964 123.964 122.977 0.987 RESID 41 (A): HA 4.194 4.194 3.997 0.197 RESID 41 (A): C 179.835 179.835 178.895 0.940 RESID 41 (A): CA 54.868 54.868 54.929 -0.061 RESID 41 (A): CB 17.872 17.872 18.355 -0.482 RESID 41 (A): H 7.710 7.710 7.592 0.118 RESID 42 (A): N 121.099 121.099 121.298 -0.199 RESID 42 (A): HA 3.750 3.750 3.876 -0.126 RESID 42 (A): C 178.838 178.838 179.454 -0.616 RESID 42 (A): CA 55.533 55.533 55.106 0.427 RESID 42 (A): CB 18.576 18.576 18.085 0.491 RESID 42 (A): H 7.571 7.571 7.858 -0.287 RESID 43 (K): N 117.308 117.308 118.139 -0.831 RESID 43 (K): HA 3.654 3.654 3.893 -0.239 RESID 43 (K): C 177.511 177.511 178.921 -1.410 RESID 43 (K): CA 60.659 60.659 59.716 0.943 RESID 43 (K): CB 32.427 32.427 32.138 0.289 RESID 43 (K): H 8.377 8.377 8.251 0.126 RESID 44 (S): N 114.066 114.066 115.251 -1.185 RESID 44 (S): HA 4.256 4.256 4.166 0.090 RESID 44 (S): C 177.894 177.894 176.608 1.286 RESID 44 (S): CA 61.764 61.764 61.396 0.368 RESID 44 (S): CB 62.722 62.722 62.554 0.168 RESID 44 (S): H 7.895 7.895 8.146 -0.251 RESID 45 (E): N 120.349 120.349 121.230 -0.881 RESID 45 (E): HA 4.107 4.107 4.043 0.064 RESID 45 (E): C 179.336 179.336 179.151 0.185 RESID 45 (E): CA 58.426 58.426 58.996 -0.570 RESID 45 (E): CB 29.348 29.348 29.327 0.021 RESID 45 (E): H 7.988 7.988 7.882 0.106 RESID 46 (L): N 122.887 122.887 122.367 0.520 RESID 46 (L): HA 3.938 3.938 4.064 -0.126 RESID 46 (L): C 177.291 177.291 178.307 -1.016 RESID 46 (L): CA 57.649 57.649 58.171 -0.522 RESID 46 (L): CB 41.616 41.616 41.663 -0.047 RESID 46 (L): H 8.286 8.286 8.317 -0.031 RESID 47 (D): N 120.418 120.418 119.888 0.530 RESID 47 (D): HA 4.760 4.760 4.488 0.272 RESID 47 (D): C 180.926 180.926 179.131 1.795 RESID 47 (D): CA 57.318 57.318 57.417 -0.099 RESID 47 (D): CB 40.029 40.029 40.250 -0.221 RESID 47 (D): H 8.553 8.553 8.426 0.127 RESID 48 (K): N 120.743 120.743 119.997 0.746 RESID 48 (K): HA 4.003 4.003 4.063 -0.060 RESID 48 (K): C 178.198 178.198 178.307 -0.109 RESID 48 (K): CA 59.181 59.181 58.869 0.312 RESID 48 (K): CB 32.704 32.704 32.594 0.110 RESID 48 (K): H 7.747 7.747 7.931 -0.184 RESID 49 (A): N 121.258 121.258 121.917 -0.659 RESID 49 (A): HA 4.156 4.156 4.220 -0.064 RESID 49 (A): C 179.386 179.386 179.197 0.189 RESID 49 (A): CA 54.472 54.472 54.554 -0.082 RESID 49 (A): CB 18.234 18.234 18.977 -0.743 RESID 49 (A): H 7.925 7.925 7.966 -0.041 RESID 50 (I): N 114.806 114.806 115.946 -1.140 RESID 50 (I): HA 4.078 4.078 4.048 0.030 RESID 50 (I): C 177.205 177.205 177.208 -0.003 RESID 50 (I): CA 59.102 59.102 61.046 -1.944 RESID 50 (I): CB 37.294 37.294 38.422 -1.128 RESID 50 (I): H 8.323 8.323 7.711 0.612 RESID 51 (G): N 109.238 109.238 109.790 -0.552 RESID 51 (G): C 173.771 173.771 173.777 -0.006 RESID 51 (G): CA 45.922 45.922 45.154 0.768 RESID 51 (G): H 8.340 8.340 8.379 -0.039 RESID 52 (R): N 115.526 115.526 116.554 -1.028 RESID 52 (R): HA 4.557 4.557 4.522 0.035 RESID 52 (R): C 172.391 172.391 173.393 -1.002 RESID 52 (R): CA 54.080 54.080 53.814 0.266 RESID 52 (R): CB 32.207 32.207 32.306 -0.099 RESID 52 (R): H 7.656 7.656 7.631 0.025 RESID 53 (N): N 115.684 115.684 120.470 -4.786 RESID 53 (N): HA 4.696 4.696 4.947 -0.251 RESID 53 (N): C 175.491 175.491 174.994 0.497 RESID 53 (N): CA 53.151 53.151 52.825 0.327 RESID 53 (N): CB 37.677 37.677 38.708 -1.031 RESID 53 (N): H 8.241 8.241 8.686 -0.445 RESID 54 (T): N 119.609 119.609 118.029 1.580 RESID 54 (T): HA 4.300 4.300 4.496 -0.196 RESID 54 (T): C 177.264 177.264 174.675 2.589 RESID 54 (T): CA 63.701 63.701 60.888 2.813 RESID 54 (T): CB 70.615 70.615 70.624 -0.009 RESID 54 (T): H 9.034 9.034 8.767 0.267 RESID 55 (N): N 120.027 120.027 118.458 1.569 RESID 55 (N): HA 4.384 4.384 4.692 -0.308 RESID 55 (N): C 175.774 175.774 175.674 0.100 RESID 55 (N): CA 54.426 54.426 52.037 2.389 RESID 55 (N): CB 38.645 38.645 38.722 -0.077 RESID 55 (N): H 9.426 9.426 8.341 1.085 RESID 56 (G): N 103.056 103.056 108.265 -5.209 RESID 56 (G): C 172.072 172.072 172.904 -0.832 RESID 56 (G): CA 46.186 46.186 46.168 0.018 RESID 56 (G): H 8.662 8.662 7.806 0.856 RESID 57 (V): N 119.999 119.999 118.574 1.425 RESID 57 (V): HA 5.129 5.129 5.291 -0.162 RESID 57 (V): C 174.971 174.971 174.884 0.087 RESID 57 (V): CA 61.021 61.021 59.691 1.330 RESID 57 (V): CB 35.171 35.171 34.642 0.529 RESID 57 (V): H 7.444 7.444 7.423 0.021 RESID 58 (I): N 116.746 116.746 121.359 -4.613 RESID 58 (I): HA 4.846 4.846 5.092 -0.246 RESID 58 (I): C 175.376 175.376 175.215 0.161 RESID 58 (I): CA 58.639 58.639 57.912 0.727 RESID 58 (I): CB 41.872 41.872 41.925 -0.052 RESID 58 (I): H 8.562 8.562 9.075 -0.513 RESID 59 (T): N 109.208 109.208 112.607 -3.399 RESID 59 (T): HA 4.632 4.632 4.660 -0.028 RESID 59 (T): C 176.431 176.431 174.812 1.619 RESID 59 (T): CA 59.899 59.899 60.182 -0.283 RESID 59 (T): CB 71.419 71.419 70.282 1.137 RESID 59 (T): H 8.682 8.682 9.056 -0.374 RESID 60 (K): N 121.442 121.442 121.690 -0.248 RESID 60 (K): HA 3.839 3.839 3.957 -0.118 RESID 60 (K): C 178.238 178.238 178.330 -0.092 RESID 60 (K): CA 60.763 60.763 60.460 0.303 RESID 60 (K): CB 32.016 32.016 32.266 -0.250 RESID 60 (K): H 9.097 9.097 8.817 0.280 RESID 61 (D): N 117.513 117.513 118.382 -0.869 RESID 61 (D): HA 4.367 4.367 4.408 -0.041 RESID 61 (D): C 179.613 179.613 179.004 0.609 RESID 61 (D): CA 57.355 57.355 57.526 -0.171 RESID 61 (D): CB 40.521 40.521 40.174 0.347 RESID 61 (D): H 8.234 8.234 8.535 -0.301 RESID 62 (E): N 121.613 121.613 120.194 1.419 RESID 62 (E): HA 3.889 3.889 4.066 -0.177 RESID 62 (E): C 178.900 178.900 178.823 0.077 RESID 62 (E): CA 59.050 59.050 59.108 -0.058 RESID 62 (E): CB 29.483 29.483 29.592 -0.109 RESID 62 (E): H 7.725 7.725 7.890 -0.165 RESID 63 (A): N 121.265 121.265 122.794 -1.529 RESID 63 (A): HA 3.884 3.884 3.950 -0.066 RESID 63 (A): C 180.712 180.712 179.761 0.951 RESID 63 (A): CA 55.102 55.102 55.688 -0.586 RESID 63 (A): CB 18.491 18.491 18.395 0.096 RESID 63 (A): H 8.500 8.500 8.396 0.104 RESID 64 (E): N 120.135 120.135 118.214 1.921 RESID 64 (E): HA 4.094 4.094 4.190 -0.096 RESID 64 (E): C 177.848 177.848 178.920 -1.072 RESID 64 (E): CA 59.757 59.757 59.418 0.339 RESID 64 (E): CB 29.113 29.113 29.633 -0.520 RESID 64 (E): H 8.412 8.412 8.387 0.025 RESID 65 (K): N 122.023 122.023 121.366 0.657 RESID 65 (K): HA 4.152 4.152 4.094 0.058 RESID 65 (K): C 179.601 179.601 179.009 0.592 RESID 65 (K): CA 60.118 60.118 59.641 0.477 RESID 65 (K): CB 32.320 32.320 32.413 -0.093 RESID 65 (K): H 7.853 7.853 8.006 -0.153 RESID 66 (L): N 118.739 118.739 119.322 -0.583 RESID 66 (L): HA 3.933 3.933 3.935 -0.002 RESID 66 (L): C 177.920 177.920 179.112 -1.192 RESID 66 (L): CA 57.502 57.502 57.910 -0.408 RESID 66 (L): CB 42.380 42.380 41.592 0.788 RESID 66 (L): H 7.822 7.822 8.101 -0.279 RESID 67 (F): N 119.050 119.050 120.247 -1.197 RESID 67 (F): HA 5.195 5.195 4.279 0.916 RESID 67 (F): C 177.421 177.421 177.543 -0.122 RESID 67 (F): CA 59.933 59.933 60.751 -0.818 RESID 67 (F): CB 39.975 39.975 38.914 1.061 RESID 67 (F): H 8.075 8.075 8.462 -0.387 RESID 68 (N): N 118.041 118.041 117.410 0.631 RESID 68 (N): HA 4.249 4.249 4.371 -0.122 RESID 68 (N): C 178.777 178.777 177.568 1.209 RESID 68 (N): CA 57.058 57.058 56.554 0.504 RESID 68 (N): CB 38.491 38.491 38.589 -0.098 RESID 68 (N): H 8.505 8.505 8.566 -0.061 RESID 69 (Q): N 118.812 118.812 119.176 -0.364 RESID 69 (Q): HA 4.179 4.179 3.992 0.187 RESID 69 (Q): C 178.938 178.938 178.454 0.484 RESID 69 (Q): CA 58.889 58.889 59.166 -0.277 RESID 69 (Q): CB 28.552 28.552 28.706 -0.154 RESID 69 (Q): H 7.763 7.763 8.092 -0.329 RESID 70 (D): N 123.281 123.281 120.949 2.332 RESID 70 (D): HA 4.499 4.499 4.446 0.053 RESID 70 (D): C 180.101 180.101 178.990 1.111 RESID 70 (D): CA 57.042 57.042 57.376 -0.334 RESID 70 (D): CB 40.440 40.440 40.591 -0.151 RESID 70 (D): H 8.757 8.757 8.476 0.281 RESID 71 (V): N 125.532 125.532 120.715 4.817 RESID 71 (V): HA 3.596 3.596 3.479 0.117 RESID 71 (V): C 177.160 177.160 177.549 -0.389 RESID 71 (V): CA 68.009 68.009 66.783 1.226 RESID 71 (V): CB 31.583 31.583 31.222 0.361 RESID 71 (V): H 9.015 9.015 8.355 0.660 RESID 72 (D): N 119.221 119.221 119.984 -0.763 RESID 72 (D): HA 4.362 4.362 4.241 0.121 RESID 72 (D): C 178.561 178.561 178.184 0.377 RESID 72 (D): CA 57.323 57.323 57.301 0.022 RESID 72 (D): CB 41.083 41.083 40.082 1.001 RESID 72 (D): H 7.599 7.599 8.143 -0.544 RESID 73 (A): N 120.038 120.038 121.704 -1.666 RESID 73 (A): HA 3.999 3.999 4.023 -0.024 RESID 73 (A): C 180.491 180.491 179.543 0.948 RESID 73 (A): CA 55.086 55.086 55.042 0.044 RESID 73 (A): CB 18.522 18.522 18.193 0.329 RESID 73 (A): H 8.276 8.276 8.246 0.030 RESID 74 (A): N 123.435 123.435 121.813 1.622 RESID 74 (A): HA 4.163 4.163 3.959 0.204 RESID 74 (A): C 178.997 178.997 179.494 -0.497 RESID 74 (A): CA 54.827 54.827 54.833 -0.006 RESID 74 (A): CB 18.430 18.430 18.428 0.002 RESID 74 (A): H 7.925 7.925 7.695 0.230 RESID 75 (V): N 118.091 118.091 119.432 -1.341 RESID 75 (V): HA 3.231 3.231 3.297 -0.066 RESID 75 (V): C 178.108 178.108 177.662 0.446 RESID 75 (V): CA 67.042 67.042 66.916 0.126 RESID 75 (V): CB 31.838 31.838 31.412 0.426 RESID 75 (V): H 8.141 8.141 7.877 0.264 RESID 76 (R): N 117.779 117.779 119.912 -2.133 RESID 76 (R): HA 3.801 3.801 3.903 -0.102 RESID 76 (R): C 178.816 178.816 178.664 0.152 RESID 76 (R): CA 59.912 59.912 59.849 0.063 RESID 76 (R): CB 30.226 30.226 29.922 0.304 RESID 76 (R): H 8.358 8.358 8.626 -0.268 RESID 77 (G): N 105.669 105.669 106.945 -1.276 RESID 77 (G): C 176.097 176.097 176.039 0.058 RESID 77 (G): CA 46.674 46.674 46.795 -0.121 RESID 77 (G): H 7.999 7.999 8.107 -0.108 RESID 78 (I): N 122.001 122.001 122.040 -0.039 RESID 78 (I): HA 3.643 3.643 3.689 -0.046 RESID 78 (I): C 177.194 177.194 178.267 -1.073 RESID 78 (I): CA 65.222 65.222 64.720 0.502 RESID 78 (I): CB 37.962 37.962 37.871 0.091 RESID 78 (I): H 7.579 7.579 7.734 -0.155 RESID 79 (L): N 115.459 115.459 117.790 -2.331 RESID 79 (L): HA 3.760 3.760 4.019 -0.259 RESID 79 (L): C 178.673 178.673 178.112 0.561 RESID 79 (L): CA 57.217 57.217 56.947 0.270 RESID 79 (L): CB 41.444 41.444 41.620 -0.176 RESID 79 (L): H 7.929 7.929 8.031 -0.102 RESID 80 (R): N 114.830 114.830 114.605 0.225 RESID 80 (R): HA 4.256 4.256 4.313 -0.057 RESID 80 (R): C 175.076 175.076 175.791 -0.715 RESID 80 (R): CA 56.029 56.029 56.145 -0.116 RESID 80 (R): CB 30.375 30.375 30.606 -0.231 RESID 80 (R): H 7.680 7.680 7.642 0.038 RESID 81 (N): N 120.935 120.935 118.734 2.201 RESID 81 (N): HA 4.759 4.759 4.797 -0.038 RESID 81 (N): C 174.612 174.612 175.220 -0.608 RESID 81 (N): CA 52.514 52.514 52.296 0.218 RESID 81 (N): CB 39.799 39.799 40.307 -0.508 RESID 81 (N): H 7.516 7.516 7.506 0.010 RESID 82 (A): N 128.007 128.007 129.612 -1.605 RESID 82 (A): HA 4.072 4.072 4.171 -0.099 RESID 82 (A): C 178.837 178.837 178.567 0.270 RESID 82 (A): CA 54.885 54.885 54.561 0.324 RESID 82 (A): CB 18.977 18.977 18.835 0.142 RESID 82 (A): H 8.784 8.784 8.975 -0.191 RESID 83 (K): N 114.232 114.232 117.395 -3.163 RESID 83 (K): HA 4.231 4.231 4.242 -0.011 RESID 83 (K): C 177.362 177.362 178.650 -1.288 RESID 83 (K): CA 57.565 57.565 58.556 -0.991 RESID 83 (K): CB 32.803 32.803 32.976 -0.173 RESID 83 (K): H 8.075 8.075 8.216 -0.141 RESID 84 (L): N 115.899 115.899 120.354 -4.455 RESID 84 (L): HA 4.179 4.179 4.193 -0.014 RESID 84 (L): C 178.322 178.322 178.256 0.066 RESID 84 (L): CA 56.631 56.631 57.241 -0.610 RESID 84 (L): CB 42.933 42.933 42.111 0.822 RESID 84 (L): H 7.422 7.422 8.472 -1.050 RESID 85 (K): N 120.723 120.723 120.622 0.101 RESID 85 (K): CA 62.536 62.536 62.016 0.520 RESID 85 (K): CB 29.963 29.963 30.492 -0.529 RESID 85 (K): H 8.407 8.407 8.397 0.010 RESID 86 (P): HA 4.461 4.461 4.326 0.135 RESID 86 (P): C 180.075 180.075 179.203 0.872 RESID 86 (P): CA 65.844 65.844 65.822 0.022 RESID 86 (P): CB 30.807 30.807 31.132 -0.325 RESID 87 (V): N 116.002 116.002 118.679 -2.677 RESID 87 (V): HA 3.790 3.790 3.762 0.028 RESID 87 (V): C 178.477 178.477 178.258 0.219 RESID 87 (V): CA 65.433 65.433 66.282 -0.849 RESID 87 (V): CB 31.496 31.496 31.781 -0.285 RESID 87 (V): H 6.903 6.903 7.286 -0.383 RESID 88 (Y): N 123.146 123.146 121.192 1.954 RESID 88 (Y): HA 3.937 3.937 4.125 -0.188 RESID 88 (Y): C 177.346 177.346 178.206 -0.860 RESID 88 (Y): CA 63.012 63.012 61.980 1.032 RESID 88 (Y): CB 39.695 39.695 38.408 1.286 RESID 88 (Y): H 8.454 8.454 8.693 -0.239 RESID 89 (D): N 117.059 117.059 117.608 -0.549 RESID 89 (D): HA 4.308 4.308 4.358 -0.050 RESID 89 (D): C 178.136 178.136 178.429 -0.293 RESID 89 (D): CA 56.625 56.625 57.282 -0.657 RESID 89 (D): CB 40.586 40.586 40.152 0.434 RESID 89 (D): H 9.057 9.057 8.922 0.135 RESID 90 (S): N 113.398 113.398 114.051 -0.653 RESID 90 (S): HA 4.435 4.435 4.338 0.097 RESID 90 (S): C 174.464 174.464 175.019 -0.555 RESID 90 (S): CA 59.549 59.549 59.548 0.001 RESID 90 (S): CB 64.598 64.598 63.445 1.153 RESID 90 (S): H 7.385 7.385 7.639 -0.254 RESID 91 (L): N 123.580 123.580 123.652 -0.072 RESID 91 (L): HA 4.413 4.413 4.506 -0.093 RESID 91 (L): C 176.375 176.375 176.779 -0.404 RESID 91 (L): CA 55.070 55.070 53.986 1.084 RESID 91 (L): CB 42.810 42.810 43.134 -0.324 RESID 91 (L): H 7.477 7.477 7.353 0.124 RESID 92 (D): N 116.218 116.218 121.973 -5.755 RESID 92 (D): HA 4.566 4.566 4.479 0.087 RESID 92 (D): C 175.360 175.360 176.714 -1.354 RESID 92 (D): CA 52.587 52.587 53.966 -1.379 RESID 92 (D): CB 42.840 42.840 42.154 0.686 RESID 92 (D): H 7.440 7.440 8.451 -1.011 RESID 93 (A): N 119.801 119.801 122.081 -2.280 RESID 93 (A): HA 3.740 3.740 4.043 -0.303 RESID 93 (A): C 179.894 179.894 179.752 0.142 RESID 93 (A): CA 56.229 56.229 54.815 1.414 RESID 93 (A): CB 19.309 19.309 18.858 0.451 RESID 93 (A): H 8.682 8.682 8.538 0.144 RESID 94 (V): N 118.735 118.735 118.199 0.536 RESID 94 (V): HA 3.028 3.028 3.233 -0.205 RESID 94 (V): C 177.116 177.116 177.860 -0.744 RESID 94 (V): CA 65.718 65.718 65.785 -0.067 RESID 94 (V): CB 30.940 30.940 31.139 -0.199 RESID 94 (V): H 7.580 7.580 7.586 -0.006 RESID 95 (R): N 119.108 119.108 118.655 0.453 RESID 95 (R): HA 3.280 3.280 3.679 -0.399 RESID 95 (R): C 178.366 178.366 178.751 -0.385 RESID 95 (R): CA 60.414 60.414 59.418 0.996 RESID 95 (R): CB 30.423 30.423 29.983 0.440 RESID 95 (R): H 7.729 7.729 8.109 -0.380 RESID 96 (R): N 118.307 118.307 119.589 -1.282 RESID 96 (R): HA 3.654 3.654 3.982 -0.328 RESID 96 (R): C 177.841 177.841 178.402 -0.561 RESID 96 (R): CA 60.658 60.658 59.398 1.260 RESID 96 (R): CB 30.511 30.511 29.692 0.819 RESID 96 (R): H 8.638 8.638 8.397 0.241 RESID 97 (A): N 120.196 120.196 121.307 -1.111 RESID 97 (A): HA 3.987 3.987 4.008 -0.021 RESID 97 (A): C 178.768 178.768 178.933 -0.165 RESID 97 (A): CA 55.234 55.234 55.087 0.147 RESID 97 (A): CB 18.254 18.254 18.240 0.014 RESID 97 (A): H 7.019 7.019 7.448 -0.429 RESID 98 (A): N 119.143 119.143 121.143 -2.000 RESID 98 (A): HA 3.572 3.572 3.752 -0.180 RESID 98 (A): C 177.328 177.328 179.062 -1.734 RESID 98 (A): CA 55.437 55.437 54.541 0.896 RESID 98 (A): CB 15.893 15.893 17.500 -1.607 RESID 98 (A): H 7.097 7.097 7.226 -0.129 RESID 99 (A): N 119.971 119.971 121.750 -1.779 RESID 99 (A): HA 3.596 3.596 4.193 -0.597 RESID 99 (A): C 178.026 178.026 179.712 -1.686 RESID 99 (A): CA 55.384 55.384 55.194 0.190 RESID 99 (A): CB 18.417 18.417 18.564 -0.147 RESID 99 (A): H 7.665 7.665 7.711 -0.046 RESID 100 (I): N 116.372 116.372 118.111 -1.739 RESID 100 (I): HA 3.332 3.332 3.556 -0.224 RESID 100 (I): C 177.103 177.103 177.916 -0.813 RESID 100 (I): CA 64.658 64.658 65.414 -0.756 RESID 100 (I): CB 37.011 37.011 37.712 -0.700 RESID 100 (I): H 8.110 8.110 8.306 -0.196 RESID 101 (N): N 116.550 116.550 117.671 -1.121 RESID 101 (N): HA 3.887 3.887 4.396 -0.509 RESID 101 (N): C 177.350 177.350 178.022 -0.672 RESID 101 (N): CA 57.096 57.096 55.797 1.299 RESID 101 (N): CB 38.922 38.922 38.471 0.451 RESID 101 (N): H 8.098 8.098 7.875 0.223 RESID 102 (M): N 114.177 114.177 117.680 -3.503 RESID 102 (M): HA 3.746 3.746 3.876 -0.130 RESID 102 (M): C 177.507 177.507 177.193 0.314 RESID 102 (M): CA 60.473 60.473 57.039 3.434 RESID 102 (M): CB 33.218 33.218 31.477 1.741 RESID 102 (M): H 7.647 7.647 8.216 -0.569 RESID 103 (V): N 107.836 107.836 114.214 -6.378 RESID 103 (V): HA 4.198 4.198 3.894 0.304 RESID 103 (V): C 175.893 175.893 175.891 0.002 RESID 103 (V): CA 60.939 60.939 62.313 -1.375 RESID 103 (V): CB 31.098 31.098 32.491 -1.393 RESID 103 (V): H 7.332 7.332 7.426 -0.094 RESID 104 (F): N 125.985 125.985 122.969 3.016 RESID 104 (F): HA 4.107 4.107 4.284 -0.177 RESID 104 (F): C 176.884 176.884 174.722 2.162 RESID 104 (F): CA 60.915 60.915 58.967 1.948 RESID 104 (F): CB 39.768 39.768 38.800 0.968 RESID 104 (F): H 7.978 7.978 7.521 0.457 RESID 105 (Q): N 120.302 120.302 120.467 -0.165 RESID 105 (Q): HA 3.510 3.510 3.720 -0.210 RESID 105 (Q): C 174.976 174.976 174.583 0.393 RESID 105 (Q): CA 57.730 57.730 56.446 1.284 RESID 105 (Q): CB 27.304 27.304 25.717 1.587 RESID 105 (Q): H 8.448 8.448 8.336 0.112 RESID 106 (M): N 117.189 117.189 119.598 -2.409 RESID 106 (M): HA 4.184 4.184 4.468 -0.284 RESID 106 (M): C 176.961 176.961 176.311 0.650 RESID 106 (M): CA 54.873 54.873 54.872 0.001 RESID 106 (M): CB 30.057 30.057 33.470 -3.413 RESID 106 (M): H 8.987 8.987 7.266 1.721 RESID 107 (G): N 107.787 107.787 112.272 -4.485 RESID 107 (G): C 174.999 174.999 175.013 -0.014 RESID 107 (G): CA 46.219 46.219 44.518 1.701 RESID 107 (G): H 7.777 7.777 8.252 -0.475 RESID 108 (E): N 123.604 123.604 121.630 1.974 RESID 108 (E): HA 3.984 3.984 4.048 -0.064 RESID 108 (E): C 179.574 179.574 178.744 0.830 RESID 108 (E): CA 59.944 59.944 59.911 0.033 RESID 108 (E): CB 29.939 29.939 29.766 0.173 RESID 108 (E): H 8.779 8.779 8.825 -0.046 RESID 109 (T): N 111.822 111.822 114.779 -2.957 RESID 109 (T): HA 4.176 4.176 4.148 0.028 RESID 109 (T): C 178.459 178.459 176.833 1.626 RESID 109 (T): CA 65.535 65.535 67.225 -1.690 RESID 109 (T): CB 67.945 67.945 68.054 -0.109 RESID 109 (T): H 8.576 8.576 8.339 0.237 RESID 110 (G): N 115.113 115.113 110.345 4.768 RESID 110 (G): C 175.653 175.653 175.929 -0.276 RESID 110 (G): CA 47.217 47.217 46.819 0.398 RESID 110 (G): H 8.521 8.521 8.270 0.251 RESID 111 (V): N 120.852 120.852 122.925 -2.073 RESID 111 (V): HA 3.521 3.521 3.682 -0.161 RESID 111 (V): C 179.689 179.689 178.021 1.668 RESID 111 (V): CA 67.054 67.054 66.347 0.707 RESID 111 (V): CB 31.832 31.832 31.742 0.090 RESID 111 (V): H 8.048 8.048 8.231 -0.183 RESID 112 (A): N 124.525 124.525 122.482 2.043 RESID 112 (A): HA 4.142 4.142 4.000 0.142 RESID 112 (A): C 179.412 179.412 179.281 0.131 RESID 112 (A): CA 55.423 55.423 55.220 0.203 RESID 112 (A): CB 18.258 18.258 18.190 0.068 RESID 112 (A): H 8.255 8.255 8.195 0.060 RESID 113 (A): N 120.490 120.490 120.647 -0.157 RESID 113 (A): HA 4.182 4.182 4.199 -0.017 RESID 113 (A): C 179.965 179.965 179.340 0.625 RESID 113 (A): CA 54.970 54.970 54.645 0.326 RESID 113 (A): CB 18.063 18.063 18.549 -0.486 RESID 113 (A): H 7.861 7.861 8.057 -0.196 RESID 114 (F): N 120.157 120.157 118.972 1.185 RESID 114 (F): HA 4.057 4.057 4.281 -0.224 RESID 114 (F): C 177.765 177.765 177.581 0.184 RESID 114 (F): CA 59.933 59.933 60.412 -0.479 RESID 114 (F): CB 39.124 39.124 39.042 0.082 RESID 114 (F): H 8.126 8.126 8.337 -0.211 RESID 115 (T): N 114.478 114.478 116.113 -1.635 RESID 115 (T): HA 3.470 3.470 3.807 -0.337 RESID 115 (T): C 176.924 176.924 176.601 0.323 RESID 115 (T): CA 67.000 67.000 67.258 -0.258 RESID 115 (T): CB 68.320 68.320 68.325 -0.005 RESID 115 (T): H 8.504 8.504 8.439 0.065 RESID 116 (N): N 119.632 119.632 118.310 1.322 RESID 116 (N): HA 4.500 4.500 4.594 -0.094 RESID 116 (N): C 176.009 176.009 176.284 -0.275 RESID 116 (N): CA 57.243 57.243 55.214 2.029 RESID 116 (N): CB 38.600 38.600 37.941 0.659 RESID 116 (N): H 8.337 8.337 7.685 0.652 RESID 117 (S): N 112.765 112.765 114.052 -1.287 RESID 117 (S): HA 4.590 4.590 4.534 0.056 RESID 117 (S): C 174.808 174.808 174.565 0.243 RESID 117 (S): CA 59.470 59.470 58.832 0.638 RESID 117 (S): CB 64.474 64.474 63.795 0.679 RESID 117 (S): H 7.424 7.424 7.624 -0.200 RESID 118 (L): N 122.210 122.210 122.768 -0.558 RESID 118 (L): CB 39.650 39.650 39.387 0.263 RESID 118 (L): H 7.195 7.195 7.257 -0.062 RESID 119 (P): HA 4.282 4.282 4.148 0.134 RESID 119 (P): C 179.207 179.207 178.781 0.426 RESID 119 (P): CA 66.239 66.239 66.054 0.185 RESID 119 (P): CB 30.970 30.970 31.291 -0.321 RESID 120 (M): N 112.465 112.465 115.341 -2.876 RESID 120 (M): HA 4.005 4.005 4.167 -0.162 RESID 120 (M): C 178.137 178.137 178.427 -0.290 RESID 120 (M): CA 58.747 58.747 57.696 1.051 RESID 120 (M): CB 32.510 32.510 31.414 1.096 RESID 120 (M): H 7.126 7.126 7.402 -0.276 RESID 121 (L): N 118.534 118.534 119.830 -1.296 RESID 121 (L): HA 3.841 3.841 3.925 -0.084 RESID 121 (L): C 180.140 180.140 179.748 0.392 RESID 121 (L): CA 57.379 57.379 58.036 -0.657 RESID 121 (L): CB 42.137 42.137 41.172 0.965 RESID 121 (L): H 7.695 7.695 7.683 0.012 RESID 122 (Q): N 119.537 119.537 119.147 0.390 RESID 122 (Q): HA 3.862 3.862 4.021 -0.159 RESID 122 (Q): C 176.722 176.722 177.873 -1.151 RESID 122 (Q): CA 58.840 58.840 58.221 0.619 RESID 122 (Q): CB 28.791 28.791 28.765 0.026 RESID 122 (Q): H 8.845 8.845 8.204 0.641 RESID 123 (Q): N 113.333 113.333 115.678 -2.345 RESID 123 (Q): HA 4.154 4.154 4.203 -0.049 RESID 123 (Q): C 174.075 174.075 175.150 -1.075 RESID 123 (Q): CA 55.009 55.009 55.567 -0.558 RESID 123 (Q): CB 29.733 29.733 28.886 0.848 RESID 123 (Q): H 6.862 6.862 7.484 -0.622 RESID 124 (K): N 114.431 114.431 114.506 -0.075 RESID 124 (K): HA 4.455 4.455 2.261 2.194 RESID 124 (K): C 174.727 174.727 175.147 -0.420 RESID 124 (K): CA 56.449 56.449 56.427 0.022 RESID 124 (K): CB 28.383 28.383 28.787 -0.404 RESID 124 (K): H 7.238 7.238 7.498 -0.260 RESID 125 (R): N 119.411 119.411 118.637 0.774 RESID 125 (R): HA 4.260 4.260 4.179 0.081 RESID 125 (R): C 177.251 177.251 176.361 0.890 RESID 125 (R): CA 53.573 53.573 54.511 -0.938 RESID 125 (R): CB 28.211 28.211 28.581 -0.370 RESID 125 (R): H 7.651 7.651 7.676 -0.025 RESID 126 (W): N 119.823 119.823 123.534 -3.711 RESID 126 (W): HA 4.322 4.322 4.256 0.066 RESID 126 (W): C 178.830 178.830 177.702 1.128 RESID 126 (W): CA 58.824 58.824 60.457 -1.633 RESID 126 (W): CB 31.461 31.461 29.305 2.156 RESID 126 (W): H 6.865 6.865 7.442 -0.577 RESID 127 (D): N 116.894 116.894 117.796 -0.902 RESID 127 (D): HA 4.400 4.400 4.411 -0.011 RESID 127 (D): C 178.748 178.748 178.560 0.188 RESID 127 (D): CA 57.685 57.685 57.986 -0.301 RESID 127 (D): CB 40.047 40.047 39.814 0.233 RESID 127 (D): H 8.598 8.598 8.853 -0.255 RESID 128 (E): N 120.788 120.788 120.308 0.480 RESID 128 (E): HA 3.974 3.974 4.026 -0.052 RESID 128 (E): C 180.057 180.057 178.251 1.806 RESID 128 (E): CA 59.526 59.526 59.110 0.416 RESID 128 (E): CB 29.871 29.871 28.751 1.120 RESID 128 (E): H 8.191 8.191 8.366 -0.175 RESID 129 (A): N 122.103 122.103 122.441 -0.338 RESID 129 (A): HA 3.970 3.970 3.922 0.048 RESID 129 (A): C 178.495 178.495 179.567 -1.072 RESID 129 (A): CA 55.043 55.043 55.241 -0.198 RESID 129 (A): CB 17.771 17.771 18.291 -0.520 RESID 129 (A): H 8.587 8.587 8.590 -0.003 RESID 130 (A): N 119.336 119.336 121.208 -1.872 RESID 130 (A): HA 4.043 4.043 3.961 0.082 RESID 130 (A): C 179.804 179.804 179.671 0.133 RESID 130 (A): CA 55.818 55.818 55.171 0.647 RESID 130 (A): CB 18.896 18.896 18.490 0.406 RESID 130 (A): H 8.235 8.235 8.059 0.176 RESID 131 (V): N 118.685 118.685 118.422 0.263 RESID 131 (V): HA 3.579 3.579 3.462 0.117 RESID 131 (V): C 178.078 178.078 178.212 -0.134 RESID 131 (V): CA 66.319 66.319 66.569 -0.250 RESID 131 (V): CB 32.135 32.135 31.543 0.592 RESID 131 (V): H 7.697 7.697 8.177 -0.480 RESID 132 (N): N 118.648 118.648 117.681 0.967 RESID 132 (N): HA 4.261 4.261 4.511 -0.250 RESID 132 (N): C 178.965 178.965 178.533 0.432 RESID 132 (N): CA 57.172 57.172 55.606 1.566 RESID 132 (N): CB 39.798 39.798 38.228 1.569 RESID 132 (N): H 7.569 7.569 8.064 -0.495 RESID 133 (L): N 120.750 120.750 121.250 -0.500 RESID 133 (L): HA 4.226 4.226 4.254 -0.028 RESID 133 (L): C 179.956 179.956 178.878 1.078 RESID 133 (L): CA 58.077 58.077 57.661 0.416 RESID 133 (L): CB 44.013 44.013 41.875 2.138 RESID 133 (L): H 8.903 8.903 8.432 0.471 RESID 134 (A): N 121.339 121.339 119.018 2.321 RESID 134 (A): HA 3.652 3.652 3.658 -0.006 RESID 134 (A): C 176.582 176.582 177.690 -1.108 RESID 134 (A): CA 53.195 53.195 53.646 -0.451 RESID 134 (A): CB 17.536 17.536 18.113 -0.577 RESID 134 (A): H 7.681 7.681 7.408 0.273 RESID 135 (K): N 116.197 116.197 117.044 -0.847 RESID 135 (K): HA 4.370 4.370 4.240 0.130 RESID 135 (K): C 176.573 176.573 177.017 -0.444 RESID 135 (K): CA 55.564 55.564 56.362 -0.798 RESID 135 (K): CB 32.696 32.696 32.809 -0.113 RESID 135 (K): H 7.168 7.168 7.449 -0.281 RESID 136 (S): N 115.115 115.115 114.799 0.316 RESID 136 (S): HA 4.503 4.503 4.548 -0.045 RESID 136 (S): C 174.968 174.968 175.321 -0.353 RESID 136 (S): CA 58.565 58.565 57.486 1.079 RESID 136 (S): CB 66.690 66.690 65.498 1.192 RESID 136 (S): H 7.546 7.546 7.949 -0.403 RESID 137 (R): N 122.827 122.827 123.294 -0.467 RESID 137 (R): HA 4.197 4.197 4.173 0.024 RESID 137 (R): C 178.570 178.570 177.782 0.788 RESID 137 (R): CA 59.338 59.338 58.795 0.543 RESID 137 (R): CB 29.792 29.792 29.990 -0.198 RESID 137 (R): H 8.786 8.786 9.166 -0.380 RESID 138 (W): N 119.297 119.297 120.153 -0.856 RESID 138 (W): HA 4.078 4.078 4.412 -0.334 RESID 138 (W): C 176.101 176.101 177.539 -1.438 RESID 138 (W): CA 61.807 61.807 59.516 2.291 RESID 138 (W): CB 28.775 28.775 29.160 -0.385 RESID 138 (W): H 8.256 8.256 8.198 0.058 RESID 139 (Y): N 117.950 117.950 120.274 -2.324 RESID 139 (Y): HA 3.116 3.116 3.908 -0.792 RESID 139 (Y): C 175.615 175.615 177.662 -2.047 RESID 139 (Y): CA 60.801 60.801 61.626 -0.825 RESID 139 (Y): CB 38.816 38.816 38.510 0.306 RESID 139 (Y): H 7.786 7.786 7.670 0.116 RESID 140 (N): N 111.511 111.511 116.872 -5.361 RESID 140 (N): HA 4.251 4.251 4.418 -0.167 RESID 140 (N): C 176.804 176.804 177.309 -0.505 RESID 140 (N): CA 55.359 55.359 55.533 -0.174 RESID 140 (N): CB 39.590 39.590 38.086 1.504 RESID 140 (N): H 7.115 7.115 7.747 -0.632 RESID 141 (Q): N 117.466 117.466 116.588 0.878 RESID 141 (Q): HA 4.113 4.113 4.099 0.014 RESID 141 (Q): CA 57.729 57.729 58.186 -0.457 RESID 141 (Q): CB 29.647 29.647 29.684 -0.037 RESID 141 (Q): H 7.855 7.855 7.917 -0.062 RESID 142 (T): N 110.630 110.630 109.579 1.051 RESID 142 (T): CA 56.326 56.326 58.934 -2.608 RESID 142 (T): CB 69.490 69.490 69.198 0.292 RESID 142 (T): H 6.964 6.964 7.544 -0.580 RESID 143 (P): HA 3.661 3.661 3.568 0.093 RESID 143 (P): C 178.494 178.494 177.667 0.827 RESID 143 (P): CA 65.612 65.612 65.060 0.552 RESID 143 (P): CB 31.872 31.872 31.525 0.347 RESID 144 (N): N 116.334 116.334 116.459 -0.125 RESID 144 (N): HA 4.315 4.315 4.397 -0.082 RESID 144 (N): C 177.341 177.341 177.512 -0.171 RESID 144 (N): CA 56.668 56.668 56.265 0.403 RESID 144 (N): CB 37.666 37.666 37.402 0.264 RESID 144 (N): H 7.971 7.971 8.584 -0.613 RESID 145 (R): N 121.642 121.642 120.559 1.083 RESID 145 (R): HA 3.930 3.930 4.132 -0.202 RESID 145 (R): C 177.087 177.087 178.408 -1.321 RESID 145 (R): CA 58.135 58.135 59.568 -1.433 RESID 145 (R): CB 31.455 31.455 29.914 1.541 RESID 145 (R): H 7.750 7.750 8.071 -0.321 RESID 146 (A): N 119.316 119.316 122.334 -3.018 RESID 146 (A): HA 3.858 3.858 4.493 -0.635 RESID 146 (A): C 179.664 179.664 178.830 0.834 RESID 146 (A): CA 55.541 55.541 55.156 0.385 RESID 146 (A): CB 20.015 20.015 18.500 1.515 RESID 146 (A): H 8.429 8.429 8.434 -0.005 RESID 147 (K): N 116.714 116.714 119.423 -2.709 RESID 147 (K): HA 4.041 4.041 4.045 -0.004 RESID 147 (K): C 179.974 179.974 178.987 0.987 RESID 147 (K): CA 60.729 60.729 59.904 0.825 RESID 147 (K): CB 32.788 32.788 32.366 0.422 RESID 147 (K): H 8.253 8.253 8.135 0.118 RESID 148 (R): N 119.234 119.234 118.698 0.536 RESID 148 (R): HA 3.833 3.833 3.954 -0.121 RESID 148 (R): C 180.146 180.146 178.966 1.180 RESID 148 (R): CA 60.793 60.793 59.413 1.380 RESID 148 (R): CB 30.238 30.238 30.089 0.149 RESID 148 (R): H 7.279 7.279 7.898 -0.619 RESID 149 (V): N 125.307 125.307 120.508 4.799 RESID 149 (V): HA 3.457 3.457 3.769 -0.312 RESID 149 (V): C 178.460 178.460 178.278 0.182 RESID 149 (V): CA 68.168 68.168 66.562 1.605 RESID 149 (V): CB 32.455 32.455 31.983 0.472 RESID 149 (V): H 8.816 8.816 7.656 1.160 RESID 150 (I): N 121.097 121.097 120.954 0.143 RESID 150 (I): HA 3.886 3.886 3.932 -0.046 RESID 150 (I): C 178.378 178.378 178.159 0.219 RESID 150 (I): CA 67.368 67.368 65.873 1.495 RESID 150 (I): CB 37.699 37.699 37.867 -0.168 RESID 150 (I): H 9.547 9.547 8.919 0.628 RESID 151 (T): N 117.959 117.959 116.801 1.158 RESID 151 (T): HA 3.933 3.933 4.038 -0.105 RESID 151 (T): C 176.283 176.283 176.565 -0.282 RESID 151 (T): CA 67.403 67.403 67.652 -0.249 RESID 151 (T): CB 68.172 68.172 68.360 -0.188 RESID 151 (T): H 8.444 8.444 8.534 -0.090 RESID 152 (T): N 122.010 122.010 119.752 2.258 RESID 152 (T): HA 3.944 3.944 4.197 -0.253 RESID 152 (T): C 176.671 176.671 176.310 0.361 RESID 152 (T): CA 67.498 67.498 66.878 0.620 RESID 152 (T): H 7.964 7.964 7.777 0.187 RESID 153 (F): N 120.387 120.387 121.230 -0.843 RESID 153 (F): HA 3.953 3.953 4.113 -0.160 RESID 153 (F): C 178.321 178.321 177.386 0.935 RESID 153 (F): CA 62.709 62.709 61.601 1.108 RESID 153 (F): CB 39.340 39.340 38.398 0.942 RESID 153 (F): H 8.375 8.375 8.239 0.136 RESID 154 (R): N 118.015 118.015 119.661 -1.646 RESID 154 (R): HA 4.070 4.070 4.179 -0.109 RESID 154 (R): C 178.076 178.076 178.479 -0.403 RESID 154 (R): CA 60.362 60.362 59.905 0.457 RESID 154 (R): CB 31.546 31.546 30.547 0.999 RESID 154 (R): H 8.795 8.795 8.436 0.359 RESID 155 (T): N 104.622 104.622 108.863 -4.241 RESID 155 (T): HA 4.252 4.252 4.305 -0.053 RESID 155 (T): C 176.765 176.765 175.772 0.993 RESID 155 (T): CA 62.470 62.470 62.125 0.345 RESID 155 (T): CB 71.330 71.330 69.930 1.400 RESID 155 (T): H 8.169 8.169 7.914 0.255 RESID 156 (G): N 111.689 111.689 112.339 -0.650 RESID 156 (G): C 172.933 172.933 174.177 -1.244 RESID 156 (G): CA 46.167 46.167 45.931 0.236 RESID 156 (G): H 8.491 8.491 8.025 0.466 RESID 157 (T): N 108.301 108.301 110.528 -2.227 RESID 157 (T): HA 4.637 4.637 4.377 0.260 RESID 157 (T): C 174.086 174.086 173.025 1.061 RESID 157 (T): CA 58.748 58.748 59.409 -0.661 RESID 157 (T): CB 72.418 72.418 71.510 0.908 RESID 157 (T): H 7.603 7.603 7.259 0.344 RESID 158 (W): N 118.038 118.038 119.652 -1.614 RESID 158 (W): HA 5.064 5.064 4.932 0.132 RESID 158 (W): C 177.922 177.922 176.845 1.077 RESID 158 (W): CA 56.346 56.346 56.443 -0.097 RESID 158 (W): CB 29.779 29.779 29.354 0.425 RESID 158 (W): H 8.602 8.602 8.606 -0.004 RESID 159 (D): N 119.620 119.620 122.118 -2.498 RESID 159 (D): HA 4.193 4.193 4.461 -0.268 RESID 159 (D): C 177.407 177.407 178.076 -0.669 RESID 159 (D): CA 58.779 58.779 57.608 1.171 RESID 159 (D): CB 40.674 40.674 40.261 0.413 RESID 159 (D): H 7.909 7.909 7.812 0.097 RESID 160 (A): N 119.985 119.985 121.171 -1.186 RESID 160 (A): HA 4.201 4.201 4.184 0.017 RESID 160 (A): C 177.362 177.362 177.925 -0.563 RESID 160 (A): CA 53.729 53.729 53.680 0.049 RESID 160 (A): CB 18.618 18.618 18.539 0.079 RESID 160 (A): H 9.187 9.187 8.354 0.833 RESID 161 (Y): N 113.735 113.735 113.245 0.490 RESID 161 (Y): HA 4.247 4.247 4.641 -0.394 RESID 161 (Y): C 175.125 175.125 177.441 -2.316 RESID 161 (Y): CA 58.909 58.909 58.263 0.646 RESID 161 (Y): CB 39.856 39.856 39.442 0.414 RESID 161 (Y): H 8.061 8.061 8.031 0.030 RESID 162 (K): N 119.491 119.491 120.617 -1.126 RESID 162 (K): HA 4.149 4.149 4.163 -0.014 RESID 162 (K): C 176.030 176.030 177.727 -1.697 RESID 162 (K): CA 57.458 57.458 58.377 -0.919 RESID 162 (K): CB 29.128 29.128 31.926 -2.798 RESID 162 (K): H 7.262 7.262 7.666 -0.404 RESID 163 (N): N 117.131 117.131 115.965 1.166 RESID 163 (N): HA 4.590 4.590 4.682 -0.092 RESID 163 (N): C 173.691 173.691 175.323 -1.632 RESID 163 (N): CA 53.884 53.884 53.506 0.378 RESID 163 (N): CB 38.142 38.142 39.061 -0.919 RESID 163 (N): H 8.457 8.457 8.407 0.050 N HA C CA CB H RESID 3 (I): -3.074 0.199 -2.327 -1.337 0.254 0.326 RESID 4 (F): 2.919 -0.193 -1.029 -1.181 -0.163 -0.709 RESID 5 (E): -0.870 -0.189 -0.805 -0.337 1.239 -0.736 RESID 6 (M): -2.362 -0.508 -1.210 -0.352 1.987 -0.475 RESID 7 (L): -1.812 0.071 -0.300 0.062 0.544 -0.251 RESID 8 (R): 1.456 -0.235 0.790 0.713 -0.488 0.041 RESID 9 (I): 1.416 -0.191 0.595 0.519 0.142 -0.305 RESID 10 (D): 0.331 -0.228 -0.279 1.299 0.773 0.006 RESID 11 (E): -0.376 0.083 0.699 -0.027 -0.172 0.554 RESID 12 (G): 1.331 ----- -1.875 -0.305 ----- -0.396 RESID 13 (L): -3.149 -0.601 0.103 0.390 -0.469 -0.420 RESID 14 (R): 0.554 0.015 0.543 -0.747 -0.447 -0.144 RESID 15 (L): 1.785 -0.039 -2.237 -0.297 -2.534 0.173 RESID 16 (K): -4.305 0.097 -0.680 -0.328 0.733 -0.194 RESID 17 (I): -5.407 -0.184 -1.665 0.479 1.105 -0.703 RESID 18 (Y): 2.041 -0.041 -0.830 0.311 0.604 0.248 RESID 19 (K): 1.662 -0.022 -0.403 0.098 0.347 -0.156 RESID 20 (D): 1.228 -0.162 -0.261 -0.398 -0.709 -0.324 RESID 21 (T): 0.708 -0.048 0.245 0.303 0.069 -0.749 RESID 22 (E): 0.533 -0.052 -1.037 0.479 0.301 -0.036 RESID 23 (G): -0.003 ----- -0.529 -0.084 ----- 0.031 RESID 24 (Y): 1.067 0.361 1.747 -1.219 -0.780 0.038 RESID 25 (Y): -0.808 0.043 -0.893 -0.221 2.008 -0.205 RESID 26 (T): 2.576 0.120 7.651 -0.271 0.027 0.294 RESID 27 (I): -0.220 0.029 -2.193 0.709 1.149 0.281 RESID 28 (G): -0.635 ----- 0.584 -0.079 ----- -0.244 RESID 29 (I): 8.214 0.423 0.071 -1.546 -0.835 1.505 RESID 30 (G): -4.266 ----- -1.123 1.126 ----- -0.263 RESID 31 (H): -4.384 -0.354 -1.097 1.791 -2.431 -0.153 RESID 32 (L): 3.469 0.082 0.831 0.353 -0.272 -0.414 RESID 33 (L): -0.777 0.066 -0.993 -0.249 0.338 0.275 RESID 34 (T): 0.480 0.093 -0.637 -1.087 -3.963 -0.117 RESID 35 (K): 2.485 0.271 -0.043 0.449 0.102 0.273 RESID 36 (S): 1.718 ----- ----- 0.741 0.272 0.860 RESID 37 (P): ----- 0.255 0.367 0.279 -1.290 ----- RESID 38 (S): 0.187 0.131 -0.901 -0.192 0.039 0.425 RESID 39 (L): 2.298 0.003 0.869 0.111 -0.364 0.123 RESID 40 (N): -0.675 -0.079 0.791 0.361 0.092 0.034 RESID 41 (A): 0.987 0.197 0.940 -0.061 -0.482 0.118 RESID 42 (A): -0.199 -0.126 -0.616 0.427 0.491 -0.287 RESID 43 (K): -0.831 -0.239 -1.410 0.943 0.289 0.126 RESID 44 (S): -1.185 0.090 1.286 0.368 0.168 -0.251 RESID 45 (E): -0.881 0.064 0.185 -0.570 0.021 0.106 RESID 46 (L): 0.520 -0.126 -1.016 -0.522 -0.047 -0.031 RESID 47 (D): 0.530 0.272 1.795 -0.099 -0.221 0.127 RESID 48 (K): 0.746 -0.060 -0.109 0.312 0.110 -0.184 RESID 49 (A): -0.659 -0.064 0.189 -0.082 -0.743 -0.041 RESID 50 (I): -1.140 0.030 -0.003 -1.944 -1.128 0.612 RESID 51 (G): -0.552 ----- -0.006 0.768 ----- -0.039 RESID 52 (R): -1.028 0.035 -1.002 0.266 -0.099 0.025 RESID 53 (N): -4.786 -0.251 0.497 0.327 -1.031 -0.445 RESID 54 (T): 1.580 -0.196 2.589 2.813 -0.009 0.267 RESID 55 (N): 1.569 -0.308 0.100 2.389 -0.077 1.085 RESID 56 (G): -5.209 ----- -0.832 0.018 ----- 0.856 RESID 57 (V): 1.425 -0.162 0.087 1.330 0.529 0.021 RESID 58 (I): -4.613 -0.246 0.161 0.727 -0.052 -0.513 RESID 59 (T): -3.399 -0.028 1.619 -0.283 1.137 -0.374 RESID 60 (K): -0.248 -0.118 -0.092 0.303 -0.250 0.280 RESID 61 (D): -0.869 -0.041 0.609 -0.171 0.347 -0.301 RESID 62 (E): 1.419 -0.177 0.077 -0.058 -0.109 -0.165 RESID 63 (A): -1.529 -0.066 0.951 -0.586 0.096 0.104 RESID 64 (E): 1.921 -0.096 -1.072 0.339 -0.520 0.025 RESID 65 (K): 0.657 0.058 0.592 0.477 -0.093 -0.153 RESID 66 (L): -0.583 -0.002 -1.192 -0.408 0.788 -0.279 RESID 67 (F): -1.197 0.916 -0.122 -0.818 1.061 -0.387 RESID 68 (N): 0.631 -0.122 1.209 0.504 -0.098 -0.061 RESID 69 (Q): -0.364 0.187 0.484 -0.277 -0.154 -0.329 RESID 70 (D): 2.332 0.053 1.111 -0.334 -0.151 0.281 RESID 71 (V): 4.817 0.117 -0.389 1.226 0.361 0.660 RESID 72 (D): -0.763 0.121 0.377 0.022 1.001 -0.544 RESID 73 (A): -1.666 -0.024 0.948 0.044 0.329 0.030 RESID 74 (A): 1.622 0.204 -0.497 -0.006 0.002 0.230 RESID 75 (V): -1.341 -0.066 0.446 0.126 0.426 0.264 RESID 76 (R): -2.133 -0.102 0.152 0.063 0.304 -0.268 RESID 77 (G): -1.276 ----- 0.058 -0.121 ----- -0.108 RESID 78 (I): -0.039 -0.046 -1.073 0.502 0.091 -0.155 RESID 79 (L): -2.331 -0.259 0.561 0.270 -0.176 -0.102 RESID 80 (R): 0.225 -0.057 -0.715 -0.116 -0.231 0.038 RESID 81 (N): 2.201 -0.038 -0.608 0.218 -0.508 0.010 RESID 82 (A): -1.605 -0.099 0.270 0.324 0.142 -0.191 RESID 83 (K): -3.163 -0.011 -1.288 -0.991 -0.173 -0.141 RESID 84 (L): -4.455 -0.014 0.066 -0.610 0.822 -1.050 RESID 85 (K): 0.101 ----- ----- 0.520 -0.529 0.010 RESID 86 (P): ----- 0.135 0.872 0.022 -0.325 ----- RESID 87 (V): -2.677 0.028 0.219 -0.849 -0.285 -0.383 RESID 88 (Y): 1.954 -0.188 -0.860 1.032 1.286 -0.239 RESID 89 (D): -0.549 -0.050 -0.293 -0.657 0.434 0.135 RESID 90 (S): -0.653 0.097 -0.555 0.001 1.153 -0.254 RESID 91 (L): -0.072 -0.093 -0.404 1.084 -0.324 0.124 RESID 92 (D): -5.755 0.087 -1.354 -1.379 0.686 -1.011 RESID 93 (A): -2.280 -0.303 0.142 1.414 0.451 0.144 RESID 94 (V): 0.536 -0.205 -0.744 -0.067 -0.199 -0.006 RESID 95 (R): 0.453 -0.399 -0.385 0.996 0.440 -0.380 RESID 96 (R): -1.282 -0.328 -0.561 1.260 0.819 0.241 RESID 97 (A): -1.111 -0.021 -0.165 0.147 0.014 -0.429 RESID 98 (A): -2.000 -0.180 -1.734 0.896 -1.607 -0.129 RESID 99 (A): -1.779 -0.597 -1.686 0.190 -0.147 -0.046 RESID 100 (I): -1.739 -0.224 -0.813 -0.756 -0.700 -0.196 RESID 101 (N): -1.121 -0.509 -0.672 1.299 0.451 0.223 RESID 102 (M): -3.503 -0.130 0.314 3.434 1.741 -0.569 RESID 103 (V): -6.378 0.304 0.002 -1.375 -1.393 -0.094 RESID 104 (F): 3.016 -0.177 2.162 1.948 0.968 0.457 RESID 105 (Q): -0.165 -0.210 0.393 1.284 1.587 0.112 RESID 106 (M): -2.409 -0.284 0.650 0.001 -3.413 1.721 RESID 107 (G): -4.485 ----- -0.014 1.701 ----- -0.475 RESID 108 (E): 1.974 -0.064 0.830 0.033 0.173 -0.046 RESID 109 (T): -2.957 0.028 1.626 -1.690 -0.109 0.237 RESID 110 (G): 4.768 ----- -0.276 0.398 ----- 0.251 RESID 111 (V): -2.073 -0.161 1.668 0.707 0.090 -0.183 RESID 112 (A): 2.043 0.142 0.131 0.203 0.068 0.060 RESID 113 (A): -0.157 -0.017 0.625 0.326 -0.486 -0.196 RESID 114 (F): 1.185 -0.224 0.184 -0.479 0.082 -0.211 RESID 115 (T): -1.635 -0.337 0.323 -0.258 -0.005 0.065 RESID 116 (N): 1.322 -0.094 -0.275 2.029 0.659 0.652 RESID 117 (S): -1.287 0.056 0.243 0.638 0.679 -0.200 RESID 118 (L): -0.558 ----- ----- ----- 0.263 -0.062 RESID 119 (P): ----- 0.134 0.426 0.185 -0.321 ----- RESID 120 (M): -2.876 -0.162 -0.290 1.051 1.096 -0.276 RESID 121 (L): -1.296 -0.084 0.392 -0.657 0.965 0.012 RESID 122 (Q): 0.390 -0.159 -1.151 0.619 0.026 0.641 RESID 123 (Q): -2.345 -0.049 -1.075 -0.558 0.848 -0.622 RESID 124 (K): -0.075 2.194 -0.420 0.022 -0.404 -0.260 RESID 125 (R): 0.774 0.081 0.890 -0.938 -0.370 -0.025 RESID 126 (W): -3.711 0.066 1.128 -1.633 2.156 -0.577 RESID 127 (D): -0.902 -0.011 0.188 -0.301 0.233 -0.255 RESID 128 (E): 0.480 -0.052 1.806 0.416 1.120 -0.175 RESID 129 (A): -0.338 0.048 -1.072 -0.198 -0.520 -0.003 RESID 130 (A): -1.872 0.082 0.133 0.647 0.406 0.176 RESID 131 (V): 0.263 0.117 -0.134 -0.250 0.592 -0.480 RESID 132 (N): 0.967 -0.250 0.432 1.566 1.569 -0.495 RESID 133 (L): -0.500 -0.028 1.078 0.416 2.138 0.471 RESID 134 (A): 2.321 -0.006 -1.108 -0.451 -0.577 0.273 RESID 135 (K): -0.847 0.130 -0.444 -0.798 -0.113 -0.281 RESID 136 (S): 0.316 -0.045 -0.353 1.079 1.192 -0.403 RESID 137 (R): -0.467 0.024 0.788 0.543 -0.198 -0.380 RESID 138 (W): -0.856 -0.334 -1.438 2.291 -0.385 0.058 RESID 139 (Y): -2.324 -0.792 -2.047 -0.825 0.306 0.116 RESID 140 (N): -5.361 -0.167 -0.505 -0.174 1.504 -0.632 RESID 141 (Q): 0.878 0.014 ----- -0.457 -0.037 -0.062 RESID 142 (T): 1.051 ----- ----- -2.608 0.292 -0.580 RESID 143 (P): ----- 0.093 0.827 0.552 0.347 ----- RESID 144 (N): -0.125 -0.082 -0.171 0.403 0.264 -0.613 RESID 145 (R): 1.083 -0.202 -1.321 -1.433 1.541 -0.321 RESID 146 (A): -3.018 -0.635 0.834 0.385 1.515 -0.005 RESID 147 (K): -2.709 -0.004 0.987 0.825 0.422 0.118 RESID 148 (R): 0.536 -0.121 1.180 1.380 0.149 -0.619 RESID 149 (V): 4.799 -0.312 0.182 1.605 0.472 1.160 RESID 150 (I): 0.143 -0.046 0.219 1.495 -0.168 0.628 RESID 151 (T): 1.158 -0.105 -0.282 -0.249 -0.188 -0.090 RESID 152 (T): 2.258 -0.253 0.361 0.620 ----- 0.187 RESID 153 (F): -0.843 -0.160 0.935 1.108 0.942 0.136 RESID 154 (R): -1.646 -0.109 -0.403 0.457 0.999 0.359 RESID 155 (T): -4.241 -0.053 0.993 0.345 1.400 0.255 RESID 156 (G): -0.650 ----- -1.244 0.236 ----- 0.466 RESID 157 (T): -2.227 0.260 1.061 -0.661 0.908 0.344 RESID 158 (W): -1.614 0.132 1.077 -0.097 0.425 -0.004 RESID 159 (D): -2.498 -0.268 -0.669 1.171 0.413 0.097 RESID 160 (A): -1.186 0.017 -0.563 0.049 0.079 0.833 RESID 161 (Y): 0.490 -0.394 -2.316 0.646 0.414 0.030 RESID 162 (K): -1.126 -0.014 -1.697 -0.919 -2.798 -0.404 RESID 163 (N): 1.166 -0.092 -1.632 0.378 -0.919 0.050 DATA CS_STAT_INFO N RMS: 2.282 ppm Count: 158 Average Difference: 0.499 +/- 2.234 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 167 Average Difference: 0.032 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 1.128 ppm Count: 157 Average Difference: 0.042 +/- 1.131 ppm DATA CS_STAT_INFO CA RMS: 0.901 ppm Count: 161 Average Difference: -0.177 +/- 0.886 ppm DATA CS_STAT_INFO CB RMS: 0.919 ppm Count: 151 Average Difference: -0.131 +/- 0.912 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 158 Average Difference: 0.033 +/- 0.419 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (N): N 115.826 115.826 119.788 -3.962 RESID 2 (N): HA 4.467 4.467 4.578 -0.111 RESID 2 (N): C 174.640 174.640 174.594 0.046 RESID 2 (N): CA 51.914 51.914 52.054 -0.140 RESID 2 (N): CB 40.244 40.244 40.060 0.184 RESID 2 (N): H 6.923 6.923 7.737 -0.814 RESID 3 (I): N 116.880 116.880 119.968 -3.088 RESID 3 (I): HA 4.077 4.077 3.879 0.198 RESID 3 (I): C 174.099 174.099 176.435 -2.336 RESID 3 (I): CA 61.631 61.631 62.957 -1.326 RESID 3 (I): CB 38.192 38.192 37.916 0.276 RESID 3 (I): H 8.815 8.815 8.500 0.315 RESID 4 (F): N 121.992 121.992 118.785 3.207 RESID 4 (F): HA 4.029 4.029 4.189 -0.160 RESID 4 (F): C 177.093 177.093 178.078 -0.985 RESID 4 (F): CA 61.008 61.008 62.280 -1.272 RESID 4 (F): CB 38.160 38.160 38.378 -0.218 RESID 4 (F): H 7.336 7.336 8.035 -0.699 RESID 5 (E): N 118.284 118.284 119.561 -1.277 RESID 5 (E): HA 3.781 3.781 3.908 -0.127 RESID 5 (E): C 178.340 178.340 179.047 -0.707 RESID 5 (E): CA 58.649 58.649 59.168 -0.519 RESID 5 (E): CB 30.356 30.356 29.406 0.950 RESID 5 (E): H 7.892 7.892 8.595 -0.703 RESID 6 (M): N 118.546 118.546 120.915 -2.369 RESID 6 (M): HA 3.314 3.314 3.793 -0.479 RESID 6 (M): C 177.078 177.078 178.045 -0.967 RESID 6 (M): CA 58.988 58.988 59.250 -0.262 RESID 6 (M): CB 34.498 34.498 32.597 1.901 RESID 6 (M): H 7.946 7.946 8.386 -0.440 RESID 7 (L): N 116.516 116.516 118.299 -1.783 RESID 7 (L): HA 3.968 3.968 3.952 0.016 RESID 7 (L): C 178.579 178.579 178.745 -0.166 RESID 7 (L): CA 57.605 57.605 57.464 0.141 RESID 7 (L): CB 41.894 41.894 41.275 0.619 RESID 7 (L): H 7.969 7.969 8.230 -0.261 RESID 8 (R): N 120.793 120.793 120.127 0.666 RESID 8 (R): HA 3.559 3.559 3.857 -0.298 RESID 8 (R): C 180.018 180.018 178.768 1.250 RESID 8 (R): CA 60.246 60.246 58.334 1.912 RESID 8 (R): CB 29.518 29.518 29.252 0.266 RESID 8 (R): H 8.161 8.161 8.131 0.030 RESID 9 (I): N 120.805 120.805 118.504 2.301 RESID 9 (I): HA 3.573 3.573 3.786 -0.213 RESID 9 (I): C 177.878 177.878 177.290 0.588 RESID 9 (I): CA 65.276 65.276 64.779 0.497 RESID 9 (I): CB 38.273 38.273 38.080 0.194 RESID 9 (I): H 7.628 7.628 7.968 -0.340 RESID 10 (D): N 118.172 118.172 117.797 0.375 RESID 10 (D): HA 4.406 4.406 4.622 -0.216 RESID 10 (D): C 178.041 178.041 178.093 -0.052 RESID 10 (D): CA 58.294 58.294 56.932 1.362 RESID 10 (D): CB 41.871 41.871 41.159 0.712 RESID 10 (D): H 7.999 7.999 7.994 0.005 RESID 11 (E): N 115.562 115.562 115.800 -0.238 RESID 11 (E): HA 4.641 4.641 4.554 0.087 RESID 11 (E): C 178.197 178.197 177.503 0.694 RESID 11 (E): CA 56.104 56.104 56.155 -0.051 RESID 11 (E): CB 31.095 31.095 31.318 -0.223 RESID 11 (E): H 8.855 8.855 8.300 0.555 RESID 12 (G): N 109.971 109.971 108.616 1.355 RESID 12 (G): C 170.049 170.049 171.890 -1.841 RESID 12 (G): CA 44.694 44.694 45.001 -0.306 RESID 12 (G): H 7.550 7.550 7.953 -0.403 RESID 13 (L): N 117.547 117.547 121.461 -3.914 RESID 13 (L): HA 4.458 4.458 5.035 -0.577 RESID 13 (L): C 175.566 175.566 175.117 0.449 RESID 13 (L): CA 54.572 54.572 54.521 0.051 RESID 13 (L): CB 43.867 43.867 44.632 -0.765 RESID 13 (L): H 7.755 7.755 8.212 -0.457 RESID 14 (R): N 126.722 126.722 125.082 1.640 RESID 14 (R): HA 4.685 4.685 4.655 0.030 RESID 14 (R): C 175.979 175.979 175.903 0.076 RESID 14 (R): CA 54.263 54.263 54.878 -0.615 RESID 14 (R): CB 32.818 32.818 32.430 0.388 RESID 14 (R): H 8.214 8.214 8.227 -0.013 RESID 15 (L): N 123.112 123.112 121.327 1.785 RESID 15 (L): HA 4.345 4.345 4.387 -0.042 RESID 15 (L): C 173.808 173.808 176.046 -2.238 RESID 15 (L): CA 54.773 54.773 55.072 -0.298 RESID 15 (L): CB 39.772 39.772 42.307 -2.535 RESID 15 (L): H 8.823 8.823 8.650 0.173 RESID 16 (K): N 115.048 115.048 119.352 -4.304 RESID 16 (K): HA 5.356 5.356 5.259 0.097 RESID 16 (K): C 176.072 176.072 176.750 -0.678 RESID 16 (K): CA 53.873 53.873 54.200 -0.327 RESID 16 (K): CB 35.961 35.961 35.227 0.734 RESID 16 (K): H 7.124 7.124 7.317 -0.193 RESID 17 (I): N 120.916 120.916 126.319 -5.403 RESID 17 (I): HA 4.108 4.108 4.285 -0.177 RESID 17 (I): C 174.826 174.826 176.486 -1.660 RESID 17 (I): CA 63.946 63.946 63.462 0.484 RESID 17 (I): CB 38.482 38.482 37.371 1.111 RESID 17 (I): H 7.555 7.555 8.255 -0.700 RESID 18 (Y): N 128.021 128.021 125.973 2.048 RESID 18 (Y): HA 5.076 5.076 5.112 -0.036 RESID 18 (Y): C 172.698 172.698 173.519 -0.821 RESID 18 (Y): CA 55.606 55.606 55.288 0.318 RESID 18 (Y): CB 41.514 41.514 40.904 0.610 RESID 18 (Y): H 9.340 9.340 9.083 0.257 RESID 19 (K): N 122.578 122.578 120.907 1.671 RESID 19 (K): HA 4.533 4.533 4.544 -0.011 RESID 19 (K): C 175.823 175.823 176.214 -0.391 RESID 19 (K): CA 55.106 55.106 54.998 0.108 RESID 19 (K): CB 34.220 34.220 33.866 0.354 RESID 19 (K): H 8.260 8.260 8.409 -0.149 RESID 20 (D): N 125.695 125.695 124.463 1.232 RESID 20 (D): HA 4.591 4.591 4.733 -0.142 RESID 20 (D): C 178.065 178.065 178.308 -0.243 RESID 20 (D): CA 52.784 52.784 53.164 -0.380 RESID 20 (D): CB 40.920 40.920 41.602 -0.682 RESID 20 (D): H 8.517 8.517 8.824 -0.307 RESID 21 (T): N 110.206 110.206 109.443 0.763 RESID 21 (T): HA 3.982 3.982 4.059 -0.077 RESID 21 (T): C 175.854 175.854 175.746 0.108 RESID 21 (T): CA 65.025 65.025 64.857 0.168 RESID 21 (T): CB 68.796 68.796 68.848 -0.052 RESID 21 (T): H 7.953 7.953 8.552 -0.599 RESID 22 (E): N 120.359 120.359 119.934 0.425 RESID 22 (E): HA 4.173 4.173 4.263 -0.090 RESID 22 (E): C 175.597 175.597 176.358 -0.761 RESID 22 (E): CA 56.298 56.298 55.889 0.409 RESID 22 (E): CB 30.353 30.353 29.943 0.410 RESID 22 (E): H 8.013 8.013 8.106 -0.093 RESID 23 (G): N 106.729 106.729 106.735 -0.006 RESID 23 (G): C 173.526 173.526 174.046 -0.520 RESID 23 (G): CA 44.966 44.966 45.042 -0.076 RESID 23 (G): H 7.841 7.841 7.799 0.042 RESID 24 (Y): N 120.577 120.577 119.501 1.076 RESID 24 (Y): HA 4.875 4.875 4.504 0.371 RESID 24 (Y): C 177.535 177.535 175.775 1.760 RESID 24 (Y): CA 55.243 55.243 56.449 -1.206 RESID 24 (Y): CB 38.301 38.301 39.068 -0.767 RESID 24 (Y): H 8.116 8.116 8.058 0.058 RESID 25 (Y): N 122.385 122.385 123.181 -0.796 RESID 25 (Y): HA 4.935 4.935 4.880 0.055 RESID 25 (Y): C 175.310 175.310 176.186 -0.876 RESID 25 (Y): CA 59.794 59.794 60.000 -0.206 RESID 25 (Y): CB 39.893 39.893 37.873 2.020 RESID 25 (Y): H 8.679 8.679 8.873 -0.194 RESID 26 (T): N 120.628 120.628 118.026 2.602 RESID 26 (T): HA 5.179 5.179 5.025 0.154 RESID 26 (T): C 180.259 180.259 172.590 7.669 RESID 26 (T): CA 61.015 61.015 61.258 -0.242 RESID 26 (T): CB 72.424 72.424 72.370 0.054 RESID 26 (T): H 9.362 9.362 9.054 0.308 RESID 27 (I): N 120.468 120.468 120.659 -0.191 RESID 27 (I): HA 4.546 4.546 4.509 0.037 RESID 27 (I): C 172.440 172.440 174.631 -2.191 RESID 27 (I): CA 60.507 60.507 59.789 0.718 RESID 27 (I): CB 43.183 43.183 42.029 1.154 RESID 27 (I): H 8.814 8.814 8.497 0.317 RESID 28 (G): N 112.172 112.172 112.806 -0.634 RESID 28 (G): C 174.772 174.772 174.197 0.575 RESID 28 (G): CA 45.997 45.997 46.075 -0.078 RESID 28 (G): H 8.553 8.553 8.799 -0.246 RESID 29 (I): N 133.320 133.320 125.122 8.198 RESID 29 (I): HA 4.826 4.826 4.419 0.407 RESID 29 (I): C 176.677 176.677 176.624 0.053 RESID 29 (I): CA 59.212 59.212 60.781 -1.569 RESID 29 (I): CB 35.861 35.861 36.732 -0.871 RESID 29 (I): H 10.142 10.142 8.651 1.491 RESID 30 (G): N 108.192 108.192 112.494 -4.302 RESID 30 (G): C 173.131 173.131 174.229 -1.098 RESID 30 (G): CA 47.191 47.191 46.043 1.148 RESID 30 (G): H 8.121 8.121 8.387 -0.266 RESID 31 (H): N 115.740 115.740 120.107 -4.367 RESID 31 (H): HA 4.301 4.301 4.589 -0.288 RESID 31 (H): C 173.495 173.495 174.531 -1.036 RESID 31 (H): CA 56.674 56.674 54.679 1.995 RESID 31 (H): CB 27.571 27.571 29.639 -2.068 RESID 31 (H): H 8.266 8.266 8.382 -0.116 RESID 32 (L): N 132.140 132.140 128.529 3.611 RESID 32 (L): HA 4.089 4.089 3.971 0.118 RESID 32 (L): C 176.486 176.486 175.683 0.803 RESID 32 (L): CA 55.840 55.840 55.387 0.453 RESID 32 (L): CB 41.934 41.934 42.168 -0.234 RESID 32 (L): H 7.873 7.873 8.698 -0.825 RESID 33 (L): N 125.594 125.594 126.222 -0.628 RESID 33 (L): HA 4.436 4.436 4.337 0.099 RESID 33 (L): C 176.139 176.139 177.121 -0.982 RESID 33 (L): CA 55.682 55.682 55.909 -0.227 RESID 33 (L): CB 43.449 43.449 43.073 0.376 RESID 33 (L): H 9.060 9.060 8.757 0.303 RESID 34 (T): N 109.512 109.512 109.027 0.485 RESID 34 (T): HA 4.485 4.485 4.386 0.099 RESID 34 (T): C 171.666 171.666 172.297 -0.631 RESID 34 (T): CA 60.278 60.278 61.351 -1.073 RESID 34 (T): CB 67.479 67.479 71.444 -3.965 RESID 34 (T): H 7.266 7.266 7.368 -0.102 RESID 35 (K): N 125.041 125.041 122.563 2.478 RESID 35 (K): HA 4.294 4.294 4.012 0.282 RESID 35 (K): C 176.714 176.714 176.754 -0.040 RESID 35 (K): CA 56.355 56.355 55.899 0.456 RESID 35 (K): CB 32.386 32.386 32.278 0.108 RESID 35 (K): H 8.556 8.556 8.276 0.280 RESID 36 (S): N 119.417 119.417 117.696 1.721 RESID 36 (S): CA 57.016 57.016 56.304 0.712 RESID 36 (S): CB 64.053 64.053 63.773 0.280 RESID 36 (S): H 8.671 8.671 7.811 0.860 RESID 37 (P): HA 4.834 4.834 4.577 0.257 RESID 37 (P): C 177.182 177.182 176.803 0.379 RESID 37 (P): CA 63.717 63.717 63.431 0.286 RESID 37 (P): CB 30.652 30.652 31.939 -1.287 RESID 38 (S): N 116.310 116.310 116.097 0.213 RESID 38 (S): HA 4.703 4.703 4.569 0.134 RESID 38 (S): C 174.405 174.405 175.309 -0.904 RESID 38 (S): CA 56.494 56.494 56.684 -0.190 RESID 38 (S): CB 63.608 63.608 63.577 0.031 RESID 38 (S): H 8.189 8.189 7.747 0.442 RESID 39 (L): N 132.784 132.784 130.481 2.303 RESID 39 (L): HA 3.355 3.355 3.347 0.008 RESID 39 (L): C 178.441 178.441 177.567 0.874 RESID 39 (L): CA 57.258 57.258 57.142 0.116 RESID 39 (L): CB 41.485 41.485 41.846 -0.361 RESID 39 (L): H 8.916 8.916 8.790 0.126 RESID 40 (N): N 116.840 116.840 117.513 -0.673 RESID 40 (N): HA 4.263 4.263 4.340 -0.077 RESID 40 (N): C 178.226 178.226 177.433 0.793 RESID 40 (N): CA 56.338 56.338 55.975 0.363 RESID 40 (N): CB 37.723 37.723 37.630 0.093 RESID 40 (N): H 8.255 8.255 8.218 0.037 RESID 41 (A): N 123.964 123.964 122.974 0.990 RESID 41 (A): HA 4.194 4.194 3.995 0.199 RESID 41 (A): C 179.835 179.835 178.891 0.944 RESID 41 (A): CA 54.868 54.868 54.926 -0.058 RESID 41 (A): CB 17.872 17.872 18.352 -0.480 RESID 41 (A): H 7.710 7.710 7.592 0.118 RESID 42 (A): N 121.099 121.099 121.294 -0.195 RESID 42 (A): HA 3.750 3.750 3.869 -0.119 RESID 42 (A): C 178.838 178.838 179.449 -0.611 RESID 42 (A): CA 55.533 55.533 55.100 0.433 RESID 42 (A): CB 18.576 18.576 18.078 0.498 RESID 42 (A): H 7.571 7.571 7.854 -0.283 RESID 43 (K): N 117.308 117.308 118.132 -0.824 RESID 43 (K): HA 3.654 3.654 3.890 -0.236 RESID 43 (K): C 177.511 177.511 178.919 -1.408 RESID 43 (K): CA 60.659 60.659 59.714 0.945 RESID 43 (K): CB 32.427 32.427 32.137 0.290 RESID 43 (K): H 8.377 8.377 8.248 0.129 RESID 44 (S): N 114.066 114.066 115.250 -1.184 RESID 44 (S): HA 4.256 4.256 4.165 0.091 RESID 44 (S): C 177.894 177.894 176.607 1.287 RESID 44 (S): CA 61.764 61.764 61.394 0.370 RESID 44 (S): CB 62.722 62.722 62.552 0.170 RESID 44 (S): H 7.895 7.895 8.144 -0.249 RESID 45 (E): N 120.349 120.349 121.229 -0.880 RESID 45 (E): HA 4.107 4.107 4.042 0.065 RESID 45 (E): C 179.336 179.336 179.148 0.188 RESID 45 (E): CA 58.426 58.426 58.997 -0.571 RESID 45 (E): CB 29.348 29.348 29.325 0.023 RESID 45 (E): H 7.988 7.988 7.879 0.109 RESID 46 (L): N 122.887 122.887 122.338 0.549 RESID 46 (L): HA 3.938 3.938 4.061 -0.123 RESID 46 (L): C 177.291 177.291 178.299 -1.008 RESID 46 (L): CA 57.649 57.649 58.187 -0.538 RESID 46 (L): CB 41.616 41.616 41.658 -0.042 RESID 46 (L): H 8.286 8.286 8.317 -0.031 RESID 47 (D): N 120.418 120.418 119.881 0.537 RESID 47 (D): HA 4.760 4.760 4.490 0.270 RESID 47 (D): C 180.926 180.926 179.128 1.798 RESID 47 (D): CA 57.318 57.318 57.419 -0.101 RESID 47 (D): CB 40.029 40.029 40.253 -0.224 RESID 47 (D): H 8.553 8.553 8.425 0.128 RESID 48 (K): N 120.743 120.743 120.006 0.737 RESID 48 (K): HA 4.003 4.003 4.063 -0.060 RESID 48 (K): C 178.198 178.198 178.305 -0.107 RESID 48 (K): CA 59.181 59.181 58.870 0.311 RESID 48 (K): CB 32.704 32.704 32.593 0.111 RESID 48 (K): H 7.747 7.747 7.931 -0.184 RESID 49 (A): N 121.258 121.258 121.929 -0.671 RESID 49 (A): HA 4.156 4.156 4.214 -0.058 RESID 49 (A): C 179.386 179.386 179.199 0.187 RESID 49 (A): CA 54.472 54.472 54.551 -0.079 RESID 49 (A): CB 18.234 18.234 18.974 -0.740 RESID 49 (A): H 7.925 7.925 7.967 -0.042 RESID 50 (I): N 114.806 114.806 115.949 -1.143 RESID 50 (I): HA 4.078 4.078 4.053 0.025 RESID 50 (I): C 177.205 177.205 177.211 -0.006 RESID 50 (I): CA 59.102 59.102 61.051 -1.949 RESID 50 (I): CB 37.294 37.294 38.428 -1.134 RESID 50 (I): H 8.323 8.323 7.715 0.608 RESID 51 (G): N 109.238 109.238 109.792 -0.554 RESID 51 (G): C 173.771 173.771 173.778 -0.007 RESID 51 (G): CA 45.922 45.922 45.155 0.767 RESID 51 (G): H 8.340 8.340 8.381 -0.041 RESID 52 (R): N 115.526 115.526 116.552 -1.026 RESID 52 (R): HA 4.557 4.557 4.523 0.034 RESID 52 (R): C 172.391 172.391 173.395 -1.004 RESID 52 (R): CA 54.080 54.080 53.815 0.265 RESID 52 (R): CB 32.207 32.207 32.306 -0.099 RESID 52 (R): H 7.656 7.656 7.633 0.023 RESID 53 (N): N 115.684 115.684 120.471 -4.787 RESID 53 (N): HA 4.696 4.696 4.948 -0.252 RESID 53 (N): C 175.491 175.491 174.994 0.497 RESID 53 (N): CA 53.151 53.151 52.822 0.329 RESID 53 (N): CB 37.677 37.677 38.711 -1.034 RESID 53 (N): H 8.241 8.241 8.687 -0.446 RESID 54 (T): N 119.609 119.609 118.029 1.580 RESID 54 (T): HA 4.300 4.300 4.499 -0.199 RESID 54 (T): C 177.264 177.264 174.678 2.586 RESID 54 (T): CA 63.701 63.701 60.891 2.810 RESID 54 (T): CB 70.615 70.615 70.612 0.003 RESID 54 (T): H 9.034 9.034 8.773 0.261 RESID 55 (N): N 120.027 120.027 118.443 1.584 RESID 55 (N): HA 4.384 4.384 4.692 -0.308 RESID 55 (N): C 175.774 175.774 175.667 0.107 RESID 55 (N): CA 54.426 54.426 52.028 2.398 RESID 55 (N): CB 38.645 38.645 38.711 -0.066 RESID 55 (N): H 9.426 9.426 8.343 1.083 RESID 56 (G): N 103.056 103.056 108.242 -5.186 RESID 56 (G): C 172.072 172.072 172.911 -0.839 RESID 56 (G): CA 46.186 46.186 46.166 0.020 RESID 56 (G): H 8.662 8.662 7.792 0.870 RESID 57 (V): N 119.999 119.999 118.575 1.424 RESID 57 (V): HA 5.129 5.129 5.293 -0.164 RESID 57 (V): C 174.971 174.971 174.888 0.083 RESID 57 (V): CA 61.021 61.021 59.693 1.328 RESID 57 (V): CB 35.171 35.171 34.643 0.528 RESID 57 (V): H 7.444 7.444 7.424 0.020 RESID 58 (I): N 116.746 116.746 121.365 -4.619 RESID 58 (I): HA 4.846 4.846 5.096 -0.250 RESID 58 (I): C 175.376 175.376 175.217 0.159 RESID 58 (I): CA 58.639 58.639 57.917 0.722 RESID 58 (I): CB 41.872 41.872 41.932 -0.060 RESID 58 (I): H 8.562 8.562 9.077 -0.515 RESID 59 (T): N 109.208 109.208 112.615 -3.407 RESID 59 (T): HA 4.632 4.632 4.663 -0.031 RESID 59 (T): C 176.431 176.431 174.816 1.615 RESID 59 (T): CA 59.899 59.899 60.187 -0.288 RESID 59 (T): CB 71.419 71.419 70.293 1.126 RESID 59 (T): H 8.682 8.682 9.059 -0.377 RESID 60 (K): N 121.442 121.442 121.694 -0.252 RESID 60 (K): HA 3.839 3.839 3.961 -0.122 RESID 60 (K): C 178.238 178.238 178.334 -0.096 RESID 60 (K): CA 60.763 60.763 60.465 0.298 RESID 60 (K): CB 32.016 32.016 32.268 -0.252 RESID 60 (K): H 9.097 9.097 8.820 0.277 RESID 61 (D): N 117.513 117.513 118.409 -0.896 RESID 61 (D): HA 4.367 4.367 4.411 -0.044 RESID 61 (D): C 179.613 179.613 179.028 0.585 RESID 61 (D): CA 57.355 57.355 57.526 -0.171 RESID 61 (D): CB 40.521 40.521 40.179 0.342 RESID 61 (D): H 8.234 8.234 8.536 -0.302 RESID 62 (E): N 121.613 121.613 120.198 1.415 RESID 62 (E): HA 3.889 3.889 4.071 -0.182 RESID 62 (E): C 178.900 178.900 178.833 0.067 RESID 62 (E): CA 59.050 59.050 59.116 -0.066 RESID 62 (E): CB 29.483 29.483 29.599 -0.116 RESID 62 (E): H 7.725 7.725 7.904 -0.179 RESID 63 (A): N 121.265 121.265 122.802 -1.537 RESID 63 (A): HA 3.884 3.884 3.966 -0.082 RESID 63 (A): C 180.712 180.712 179.770 0.942 RESID 63 (A): CA 55.102 55.102 55.697 -0.595 RESID 63 (A): CB 18.491 18.491 18.405 0.086 RESID 63 (A): H 8.500 8.500 8.403 0.097 RESID 64 (E): N 120.135 120.135 118.221 1.914 RESID 64 (E): HA 4.094 4.094 4.191 -0.097 RESID 64 (E): C 177.848 177.848 178.924 -1.076 RESID 64 (E): CA 59.757 59.757 59.421 0.336 RESID 64 (E): CB 29.113 29.113 29.633 -0.520 RESID 64 (E): H 8.412 8.412 8.393 0.019 RESID 65 (K): N 122.023 122.023 121.371 0.652 RESID 65 (K): HA 4.152 4.152 4.095 0.057 RESID 65 (K): C 179.601 179.601 179.006 0.595 RESID 65 (K): CA 60.118 60.118 59.642 0.476 RESID 65 (K): CB 32.320 32.320 32.416 -0.096 RESID 65 (K): H 7.853 7.853 8.010 -0.157 RESID 66 (L): N 118.739 118.739 119.319 -0.580 RESID 66 (L): HA 3.933 3.933 3.921 0.012 RESID 66 (L): C 177.920 177.920 179.098 -1.178 RESID 66 (L): CA 57.502 57.502 57.904 -0.402 RESID 66 (L): CB 42.380 42.380 41.615 0.765 RESID 66 (L): H 7.822 7.822 8.108 -0.286 RESID 67 (F): N 119.050 119.050 120.252 -1.202 RESID 67 (F): HA 5.195 5.195 4.283 0.912 RESID 67 (F): C 177.421 177.421 177.554 -0.133 RESID 67 (F): CA 59.933 59.933 60.797 -0.864 RESID 67 (F): CB 39.975 39.975 38.936 1.039 RESID 67 (F): H 8.075 8.075 8.469 -0.394 RESID 68 (N): N 118.041 118.041 117.401 0.640 RESID 68 (N): HA 4.249 4.249 4.360 -0.111 RESID 68 (N): C 178.777 178.777 177.568 1.209 RESID 68 (N): CA 57.058 57.058 56.534 0.524 RESID 68 (N): CB 38.491 38.491 38.592 -0.101 RESID 68 (N): H 8.505 8.505 8.565 -0.060 RESID 69 (Q): N 118.812 118.812 119.171 -0.359 RESID 69 (Q): HA 4.179 4.179 3.989 0.190 RESID 69 (Q): C 178.938 178.938 178.440 0.498 RESID 69 (Q): CA 58.889 58.889 59.149 -0.260 RESID 69 (Q): CB 28.552 28.552 28.697 -0.145 RESID 69 (Q): H 7.763 7.763 8.083 -0.320 RESID 70 (D): N 123.281 123.281 120.937 2.344 RESID 70 (D): HA 4.499 4.499 4.462 0.037 RESID 70 (D): C 180.101 180.101 179.006 1.095 RESID 70 (D): CA 57.042 57.042 57.380 -0.338 RESID 70 (D): CB 40.440 40.440 40.571 -0.131 RESID 70 (D): H 8.757 8.757 8.461 0.296 RESID 71 (V): N 125.532 125.532 120.726 4.806 RESID 71 (V): HA 3.596 3.596 3.477 0.119 RESID 71 (V): C 177.160 177.160 177.551 -0.391 RESID 71 (V): CA 68.009 68.009 66.781 1.228 RESID 71 (V): CB 31.583 31.583 31.210 0.373 RESID 71 (V): H 9.015 9.015 8.355 0.660 RESID 72 (D): N 119.221 119.221 119.982 -0.761 RESID 72 (D): HA 4.362 4.362 4.244 0.118 RESID 72 (D): C 178.561 178.561 178.185 0.376 RESID 72 (D): CA 57.323 57.323 57.308 0.015 RESID 72 (D): CB 41.083 41.083 40.085 0.998 RESID 72 (D): H 7.599 7.599 8.143 -0.544 RESID 73 (A): N 120.038 120.038 121.708 -1.670 RESID 73 (A): HA 3.999 3.999 4.035 -0.036 RESID 73 (A): C 180.491 180.491 179.562 0.929 RESID 73 (A): CA 55.086 55.086 55.064 0.022 RESID 73 (A): CB 18.522 18.522 18.213 0.309 RESID 73 (A): H 8.276 8.276 8.256 0.020 RESID 74 (A): N 123.435 123.435 121.796 1.639 RESID 74 (A): HA 4.163 4.163 3.983 0.180 RESID 74 (A): C 178.997 178.997 179.502 -0.505 RESID 74 (A): CA 54.827 54.827 54.871 -0.044 RESID 74 (A): CB 18.430 18.430 18.439 -0.009 RESID 74 (A): H 7.925 7.925 7.716 0.209 RESID 75 (V): N 118.091 118.091 119.059 -0.968 RESID 75 (V): HA 3.231 3.231 3.266 -0.035 RESID 75 (V): C 178.108 178.108 177.971 0.137 RESID 75 (V): CA 67.042 67.042 66.953 0.089 RESID 75 (V): CB 31.838 31.838 31.486 0.352 RESID 75 (V): H 8.141 8.141 7.893 0.248 RESID 76 (R): N 117.779 117.779 119.363 -1.584 RESID 76 (R): HA 3.801 3.801 3.895 -0.094 RESID 76 (R): C 178.816 178.816 178.918 -0.102 RESID 76 (R): CA 59.912 59.912 59.972 -0.060 RESID 76 (R): CB 30.226 30.226 29.823 0.403 RESID 76 (R): H 8.358 8.358 8.666 -0.308 RESID 77 (G): N 105.669 105.669 107.256 -1.587 RESID 77 (G): C 176.097 176.097 175.782 0.315 RESID 77 (G): CA 46.674 46.674 46.731 -0.057 RESID 77 (G): H 7.999 7.999 8.123 -0.124 RESID 78 (I): N 122.001 122.001 122.049 -0.048 RESID 78 (I): HA 3.643 3.643 3.698 -0.055 RESID 78 (I): C 177.194 177.194 178.273 -1.079 RESID 78 (I): CA 65.222 65.222 64.731 0.491 RESID 78 (I): CB 37.962 37.962 37.881 0.081 RESID 78 (I): H 7.579 7.579 7.745 -0.166 RESID 79 (L): N 115.459 115.459 117.799 -2.340 RESID 79 (L): HA 3.760 3.760 4.022 -0.262 RESID 79 (L): C 178.673 178.673 178.117 0.556 RESID 79 (L): CA 57.217 57.217 56.949 0.268 RESID 79 (L): CB 41.444 41.444 41.624 -0.180 RESID 79 (L): H 7.929 7.929 8.037 -0.108 RESID 80 (R): N 114.830 114.830 114.610 0.220 RESID 80 (R): HA 4.256 4.256 4.314 -0.058 RESID 80 (R): C 175.076 175.076 175.791 -0.715 RESID 80 (R): CA 56.029 56.029 56.148 -0.119 RESID 80 (R): CB 30.375 30.375 30.605 -0.230 RESID 80 (R): H 7.680 7.680 7.646 0.034 RESID 81 (N): N 120.935 120.935 118.732 2.203 RESID 81 (N): HA 4.759 4.759 4.795 -0.036 RESID 81 (N): C 174.612 174.612 175.217 -0.605 RESID 81 (N): CA 52.514 52.514 52.291 0.223 RESID 81 (N): CB 39.799 39.799 40.303 -0.504 RESID 81 (N): H 7.516 7.516 7.508 0.008 RESID 82 (A): N 128.007 128.007 129.603 -1.596 RESID 82 (A): HA 4.072 4.072 4.166 -0.094 RESID 82 (A): C 178.837 178.837 178.562 0.275 RESID 82 (A): CA 54.885 54.885 54.556 0.329 RESID 82 (A): CB 18.977 18.977 18.829 0.148 RESID 82 (A): H 8.784 8.784 8.970 -0.186 RESID 83 (K): N 114.232 114.232 117.382 -3.150 RESID 83 (K): HA 4.231 4.231 4.228 0.003 RESID 83 (K): C 177.362 177.362 178.624 -1.262 RESID 83 (K): CA 57.565 57.565 58.541 -0.976 RESID 83 (K): CB 32.803 32.803 32.962 -0.159 RESID 83 (K): H 8.075 8.075 8.206 -0.131 RESID 84 (L): N 115.899 115.899 120.295 -4.396 RESID 84 (L): HA 4.179 4.179 4.160 0.019 RESID 84 (L): C 178.322 178.322 178.261 0.061 RESID 84 (L): CA 56.631 56.631 57.212 -0.581 RESID 84 (L): CB 42.933 42.933 42.074 0.859 RESID 84 (L): H 7.422 7.422 8.451 -1.029 RESID 85 (K): N 120.723 120.723 120.627 0.096 RESID 85 (K): CA 62.536 62.536 62.002 0.534 RESID 85 (K): CB 29.963 29.963 30.494 -0.531 RESID 85 (K): H 8.407 8.407 8.396 0.011 RESID 86 (P): HA 4.461 4.461 4.323 0.138 RESID 86 (P): C 180.075 180.075 179.197 0.878 RESID 86 (P): CA 65.844 65.844 65.817 0.027 RESID 86 (P): CB 30.807 30.807 31.126 -0.319 RESID 87 (V): N 116.002 116.002 118.686 -2.684 RESID 87 (V): HA 3.790 3.790 3.756 0.034 RESID 87 (V): C 178.477 178.477 178.276 0.201 RESID 87 (V): CA 65.433 65.433 66.285 -0.852 RESID 87 (V): CB 31.496 31.496 31.755 -0.259 RESID 87 (V): H 6.903 6.903 7.273 -0.370 RESID 88 (Y): N 123.146 123.146 121.239 1.907 RESID 88 (Y): HA 3.937 3.937 4.136 -0.199 RESID 88 (Y): C 177.346 177.346 178.197 -0.851 RESID 88 (Y): CA 63.012 63.012 61.993 1.019 RESID 88 (Y): CB 39.695 39.695 38.415 1.280 RESID 88 (Y): H 8.454 8.454 8.699 -0.245 RESID 89 (D): N 117.059 117.059 117.610 -0.551 RESID 89 (D): HA 4.308 4.308 4.360 -0.052 RESID 89 (D): C 178.136 178.136 178.434 -0.298 RESID 89 (D): CA 56.625 56.625 57.284 -0.659 RESID 89 (D): CB 40.586 40.586 40.153 0.433 RESID 89 (D): H 9.057 9.057 8.923 0.134 RESID 90 (S): N 113.398 113.398 114.061 -0.663 RESID 90 (S): HA 4.435 4.435 4.338 0.097 RESID 90 (S): C 174.464 174.464 175.023 -0.559 RESID 90 (S): CA 59.549 59.549 59.554 -0.005 RESID 90 (S): CB 64.598 64.598 63.444 1.154 RESID 90 (S): H 7.385 7.385 7.640 -0.255 RESID 91 (L): N 123.580 123.580 123.683 -0.103 RESID 91 (L): HA 4.413 4.413 4.510 -0.097 RESID 91 (L): C 176.375 176.375 176.801 -0.426 RESID 91 (L): CA 55.070 55.070 54.005 1.065 RESID 91 (L): CB 42.810 42.810 43.128 -0.318 RESID 91 (L): H 7.477 7.477 7.358 0.119 RESID 92 (D): N 116.218 116.218 122.003 -5.785 RESID 92 (D): HA 4.566 4.566 4.480 0.086 RESID 92 (D): C 175.360 175.360 176.714 -1.354 RESID 92 (D): CA 52.587 52.587 53.967 -1.380 RESID 92 (D): CB 42.840 42.840 42.149 0.691 RESID 92 (D): H 7.440 7.440 8.455 -1.015 RESID 93 (A): N 119.801 119.801 122.082 -2.281 RESID 93 (A): HA 3.740 3.740 4.044 -0.304 RESID 93 (A): C 179.894 179.894 179.751 0.143 RESID 93 (A): CA 56.229 56.229 54.816 1.413 RESID 93 (A): CB 19.309 19.309 18.859 0.450 RESID 93 (A): H 8.682 8.682 8.539 0.143 RESID 94 (V): N 118.735 118.735 118.185 0.550 RESID 94 (V): HA 3.028 3.028 3.235 -0.207 RESID 94 (V): C 177.116 177.116 177.857 -0.741 RESID 94 (V): CA 65.718 65.718 65.783 -0.065 RESID 94 (V): CB 30.940 30.940 31.142 -0.202 RESID 94 (V): H 7.580 7.580 7.586 -0.006 RESID 95 (R): N 119.108 119.108 118.654 0.454 RESID 95 (R): HA 3.280 3.280 3.682 -0.402 RESID 95 (R): C 178.366 178.366 178.755 -0.389 RESID 95 (R): CA 60.414 60.414 59.417 0.997 RESID 95 (R): CB 30.423 30.423 29.984 0.439 RESID 95 (R): H 7.729 7.729 8.090 -0.361 RESID 96 (R): N 118.307 118.307 119.592 -1.285 RESID 96 (R): HA 3.654 3.654 3.987 -0.333 RESID 96 (R): C 177.841 177.841 178.402 -0.561 RESID 96 (R): CA 60.658 60.658 59.401 1.257 RESID 96 (R): CB 30.511 30.511 29.694 0.817 RESID 96 (R): H 8.638 8.638 8.399 0.239 RESID 97 (A): N 120.196 120.196 121.309 -1.113 RESID 97 (A): HA 3.987 3.987 4.006 -0.019 RESID 97 (A): C 178.768 178.768 178.929 -0.161 RESID 97 (A): CA 55.234 55.234 55.088 0.146 RESID 97 (A): CB 18.254 18.254 18.238 0.015 RESID 97 (A): H 7.019 7.019 7.448 -0.429 RESID 98 (A): N 119.143 119.143 121.126 -1.983 RESID 98 (A): HA 3.572 3.572 3.754 -0.182 RESID 98 (A): C 177.328 177.328 179.070 -1.742 RESID 98 (A): CA 55.437 55.437 54.497 0.940 RESID 98 (A): CB 15.893 15.893 17.469 -1.576 RESID 98 (A): H 7.097 7.097 7.219 -0.122 RESID 99 (A): N 119.971 119.971 121.158 -1.187 RESID 99 (A): HA 3.596 3.596 3.836 -0.240 RESID 99 (A): C 178.026 178.026 179.414 -1.388 RESID 99 (A): CA 55.384 55.384 55.213 0.171 RESID 99 (A): CB 18.417 18.417 18.843 -0.426 RESID 99 (A): H 7.665 7.665 7.692 -0.027 RESID 100 (I): N 116.372 116.372 118.438 -2.066 RESID 100 (I): HA 3.332 3.332 3.549 -0.217 RESID 100 (I): C 177.103 177.103 178.027 -0.924 RESID 100 (I): CA 64.658 64.658 65.623 -0.965 RESID 100 (I): CB 37.011 37.011 37.627 -0.616 RESID 100 (I): H 8.110 8.110 8.351 -0.241 RESID 101 (N): N 116.550 116.550 117.957 -1.407 RESID 101 (N): HA 3.887 3.887 4.511 -0.624 RESID 101 (N): C 177.350 177.350 177.303 0.047 RESID 101 (N): CA 57.096 57.096 55.824 1.272 RESID 101 (N): CB 38.922 38.922 38.482 0.440 RESID 101 (N): H 8.098 8.098 7.948 0.150 RESID 102 (M): N 114.177 114.177 116.774 -2.597 RESID 102 (M): HA 3.746 3.746 4.040 -0.294 RESID 102 (M): C 177.507 177.507 177.907 -0.400 RESID 102 (M): CA 60.473 60.473 57.120 3.353 RESID 102 (M): CB 33.218 33.218 31.857 1.361 RESID 102 (M): H 7.647 7.647 7.795 -0.148 RESID 103 (V): N 107.836 107.836 117.141 -9.305 RESID 103 (V): HA 4.198 4.198 3.811 0.387 RESID 103 (V): C 175.893 175.893 176.721 -0.828 RESID 103 (V): CA 60.939 60.939 63.767 -2.828 RESID 103 (V): CB 31.098 31.098 32.044 -0.946 RESID 103 (V): H 7.332 7.332 7.881 -0.549 RESID 104 (F): N 125.985 125.985 122.687 3.298 RESID 104 (F): HA 4.107 4.107 4.296 -0.189 RESID 104 (F): C 176.884 176.884 174.147 2.737 RESID 104 (F): CA 60.915 60.915 58.316 2.599 RESID 104 (F): CB 39.768 39.768 37.365 2.403 RESID 104 (F): H 7.978 7.978 7.816 0.162 RESID 105 (Q): N 120.302 120.302 120.483 -0.181 RESID 105 (Q): HA 3.510 3.510 3.848 -0.338 RESID 105 (Q): C 174.976 174.976 175.193 -0.217 RESID 105 (Q): CA 57.730 57.730 56.644 1.086 RESID 105 (Q): CB 27.304 27.304 26.485 0.819 RESID 105 (Q): H 8.448 8.448 8.749 -0.301 RESID 106 (M): N 117.189 117.189 119.141 -1.952 RESID 106 (M): HA 4.184 4.184 4.530 -0.346 RESID 106 (M): C 176.961 176.961 175.771 1.190 RESID 106 (M): CA 54.873 54.873 54.947 -0.074 RESID 106 (M): CB 30.057 30.057 33.824 -3.767 RESID 106 (M): H 8.987 8.987 8.409 0.578 RESID 107 (G): N 107.787 107.787 105.123 2.664 RESID 107 (G): C 174.999 174.999 175.284 -0.285 RESID 107 (G): CA 46.219 46.219 44.377 1.842 RESID 107 (G): H 7.777 7.777 7.613 0.164 RESID 108 (E): N 123.604 123.604 121.880 1.724 RESID 108 (E): HA 3.984 3.984 3.951 0.033 RESID 108 (E): C 179.574 179.574 178.402 1.172 RESID 108 (E): CA 59.944 59.944 59.810 0.134 RESID 108 (E): CB 29.939 29.939 29.659 0.280 RESID 108 (E): H 8.779 8.779 9.069 -0.290 RESID 109 (T): N 111.822 111.822 115.252 -3.430 RESID 109 (T): HA 4.176 4.176 4.159 0.017 RESID 109 (T): C 178.459 178.459 176.722 1.737 RESID 109 (T): CA 65.535 65.535 67.338 -1.802 RESID 109 (T): CB 67.945 67.945 68.178 -0.233 RESID 109 (T): H 8.576 8.576 8.388 0.188 RESID 110 (G): N 115.113 115.113 109.707 5.406 RESID 110 (G): C 175.653 175.653 175.672 -0.019 RESID 110 (G): CA 47.217 47.217 46.469 0.748 RESID 110 (G): H 8.521 8.521 8.154 0.367 RESID 111 (V): N 120.852 120.852 122.899 -2.047 RESID 111 (V): HA 3.521 3.521 3.614 -0.093 RESID 111 (V): C 179.689 179.689 177.799 1.890 RESID 111 (V): CA 67.054 67.054 66.281 0.772 RESID 111 (V): CB 31.832 31.832 31.676 0.156 RESID 111 (V): H 8.048 8.048 8.007 0.041 RESID 112 (A): N 124.525 124.525 122.117 2.408 RESID 112 (A): HA 4.142 4.142 4.003 0.139 RESID 112 (A): C 179.412 179.412 179.205 0.207 RESID 112 (A): CA 55.423 55.423 55.161 0.262 RESID 112 (A): CB 18.258 18.258 18.164 0.094 RESID 112 (A): H 8.255 8.255 8.319 -0.064 RESID 113 (A): N 120.490 120.490 121.213 -0.723 RESID 113 (A): HA 4.182 4.182 4.149 0.033 RESID 113 (A): C 179.965 179.965 179.155 0.810 RESID 113 (A): CA 54.970 54.970 54.598 0.372 RESID 113 (A): CB 18.063 18.063 18.598 -0.534 RESID 113 (A): H 7.861 7.861 8.018 -0.157 RESID 114 (F): N 120.157 120.157 118.982 1.175 RESID 114 (F): HA 4.057 4.057 4.282 -0.225 RESID 114 (F): C 177.765 177.765 178.148 -0.383 RESID 114 (F): CA 59.933 59.933 59.515 0.418 RESID 114 (F): CB 39.124 39.124 38.986 0.138 RESID 114 (F): H 8.126 8.126 8.199 -0.073 RESID 115 (T): N 114.478 114.478 116.339 -1.861 RESID 115 (T): HA 3.470 3.470 3.715 -0.245 RESID 115 (T): C 176.924 176.924 176.855 0.069 RESID 115 (T): CA 67.000 67.000 67.152 -0.152 RESID 115 (T): CB 68.320 68.320 68.401 -0.081 RESID 115 (T): H 8.504 8.504 8.302 0.202 RESID 116 (N): N 119.632 119.632 118.512 1.120 RESID 116 (N): HA 4.500 4.500 4.550 -0.050 RESID 116 (N): C 176.009 176.009 176.094 -0.085 RESID 116 (N): CA 57.243 57.243 55.304 1.939 RESID 116 (N): CB 38.600 38.600 38.305 0.295 RESID 116 (N): H 8.337 8.337 7.872 0.465 RESID 117 (S): N 112.765 112.765 113.085 -0.320 RESID 117 (S): HA 4.590 4.590 4.544 0.046 RESID 117 (S): C 174.808 174.808 175.069 -0.261 RESID 117 (S): CA 59.470 59.470 58.682 0.788 RESID 117 (S): CB 64.474 64.474 63.842 0.632 RESID 117 (S): H 7.424 7.424 7.487 -0.063 RESID 118 (L): N 122.210 122.210 123.385 -1.175 RESID 118 (L): CB 39.650 39.650 39.273 0.377 RESID 118 (L): H 7.195 7.195 7.300 -0.105 RESID 119 (P): HA 4.282 4.282 4.207 0.075 RESID 119 (P): C 179.207 179.207 178.677 0.530 RESID 119 (P): CA 66.239 66.239 65.867 0.372 RESID 119 (P): CB 30.970 30.970 31.385 -0.415 RESID 120 (M): N 112.465 112.465 115.379 -2.914 RESID 120 (M): HA 4.005 4.005 4.127 -0.122 RESID 120 (M): C 178.137 178.137 178.421 -0.284 RESID 120 (M): CA 58.747 58.747 57.489 1.258 RESID 120 (M): CB 32.510 32.510 31.299 1.211 RESID 120 (M): H 7.126 7.126 7.862 -0.736 RESID 121 (L): N 118.534 118.534 120.171 -1.637 RESID 121 (L): HA 3.841 3.841 3.931 -0.090 RESID 121 (L): C 180.140 180.140 179.758 0.382 RESID 121 (L): CA 57.379 57.379 58.099 -0.720 RESID 121 (L): CB 42.137 42.137 41.266 0.871 RESID 121 (L): H 7.695 7.695 8.303 -0.608 RESID 122 (Q): N 119.537 119.537 119.199 0.338 RESID 122 (Q): HA 3.862 3.862 4.024 -0.162 RESID 122 (Q): C 176.722 176.722 177.820 -1.098 RESID 122 (Q): CA 58.840 58.840 58.215 0.625 RESID 122 (Q): CB 28.791 28.791 28.783 0.008 RESID 122 (Q): H 8.845 8.845 8.419 0.426 RESID 123 (Q): N 113.333 113.333 115.641 -2.308 RESID 123 (Q): HA 4.154 4.154 4.213 -0.059 RESID 123 (Q): C 174.075 174.075 174.919 -0.844 RESID 123 (Q): CA 55.009 55.009 55.406 -0.397 RESID 123 (Q): CB 29.733 29.733 28.880 0.853 RESID 123 (Q): H 6.862 6.862 7.461 -0.599 RESID 124 (K): N 114.431 114.431 113.790 0.641 RESID 124 (K): HA 4.455 4.455 2.288 2.167 RESID 124 (K): C 174.727 174.727 175.139 -0.412 RESID 124 (K): CA 56.449 56.449 56.274 0.175 RESID 124 (K): CB 28.383 28.383 29.512 -1.129 RESID 124 (K): H 7.238 7.238 7.332 -0.094 RESID 125 (R): N 119.411 119.411 118.748 0.663 RESID 125 (R): HA 4.260 4.260 4.267 -0.007 RESID 125 (R): C 177.251 177.251 176.109 1.142 RESID 125 (R): CA 53.573 53.573 53.581 -0.008 RESID 125 (R): CB 28.211 28.211 27.788 0.423 RESID 125 (R): H 7.651 7.651 7.974 -0.323 RESID 126 (W): N 119.823 119.823 123.360 -3.537 RESID 126 (W): HA 4.322 4.322 4.267 0.055 RESID 126 (W): C 178.830 178.830 177.649 1.181 RESID 126 (W): CA 58.824 58.824 60.324 -1.500 RESID 126 (W): CB 31.461 31.461 29.279 2.182 RESID 126 (W): H 6.865 6.865 7.405 -0.540 RESID 127 (D): N 116.894 116.894 117.565 -0.671 RESID 127 (D): HA 4.400 4.400 4.400 -0.000 RESID 127 (D): C 178.748 178.748 178.574 0.174 RESID 127 (D): CA 57.685 57.685 57.923 -0.238 RESID 127 (D): CB 40.047 40.047 39.966 0.081 RESID 127 (D): H 8.598 8.598 8.928 -0.330 RESID 128 (E): N 120.788 120.788 121.010 -0.222 RESID 128 (E): HA 3.974 3.974 3.993 -0.019 RESID 128 (E): C 180.057 180.057 178.234 1.823 RESID 128 (E): CA 59.526 59.526 59.428 0.098 RESID 128 (E): CB 29.871 29.871 29.230 0.641 RESID 128 (E): H 8.191 8.191 8.377 -0.186 RESID 129 (A): N 122.103 122.103 121.977 0.126 RESID 129 (A): HA 3.970 3.970 4.018 -0.048 RESID 129 (A): C 178.495 178.495 179.563 -1.068 RESID 129 (A): CA 55.043 55.043 55.126 -0.083 RESID 129 (A): CB 17.771 17.771 18.151 -0.380 RESID 129 (A): H 8.587 8.587 8.476 0.111 RESID 130 (A): N 119.336 119.336 121.300 -1.964 RESID 130 (A): HA 4.043 4.043 4.098 -0.055 RESID 130 (A): C 179.804 179.804 179.846 -0.042 RESID 130 (A): CA 55.818 55.818 55.086 0.732 RESID 130 (A): CB 18.896 18.896 18.261 0.635 RESID 130 (A): H 8.235 8.235 8.097 0.138 RESID 131 (V): N 118.685 118.685 118.978 -0.293 RESID 131 (V): HA 3.579 3.579 3.397 0.182 RESID 131 (V): C 178.078 178.078 178.104 -0.026 RESID 131 (V): CA 66.319 66.319 66.845 -0.526 RESID 131 (V): CB 32.135 32.135 31.425 0.710 RESID 131 (V): H 7.697 7.697 8.249 -0.552 RESID 132 (N): N 118.648 118.648 118.737 -0.089 RESID 132 (N): HA 4.261 4.261 4.426 -0.165 RESID 132 (N): C 178.965 178.965 178.144 0.821 RESID 132 (N): CA 57.172 57.172 56.368 0.804 RESID 132 (N): CB 39.798 39.798 37.988 1.810 RESID 132 (N): H 7.569 7.569 8.164 -0.595 RESID 133 (L): N 120.750 120.750 120.058 0.692 RESID 133 (L): HA 4.226 4.226 4.455 -0.229 RESID 133 (L): C 179.956 179.956 179.623 0.333 RESID 133 (L): CA 58.077 58.077 57.771 0.306 RESID 133 (L): CB 44.013 44.013 42.074 1.939 RESID 133 (L): H 8.903 8.903 8.012 0.891 RESID 134 (A): N 121.339 121.339 121.266 0.073 RESID 134 (A): HA 3.652 3.652 3.508 0.144 RESID 134 (A): C 176.582 176.582 178.072 -1.490 RESID 134 (A): CA 53.195 53.195 54.085 -0.890 RESID 134 (A): CB 17.536 17.536 18.389 -0.853 RESID 134 (A): H 7.681 7.681 7.865 -0.184 RESID 135 (K): N 116.197 116.197 115.682 0.515 RESID 135 (K): HA 4.370 4.370 4.342 0.028 RESID 135 (K): C 176.573 176.573 176.012 0.561 RESID 135 (K): CA 55.564 55.564 55.851 -0.287 RESID 135 (K): CB 32.696 32.696 32.805 -0.109 RESID 135 (K): H 7.168 7.168 7.941 -0.773 RESID 136 (S): N 115.115 115.115 116.362 -1.247 RESID 136 (S): HA 4.503 4.503 4.688 -0.185 RESID 136 (S): C 174.968 174.968 175.515 -0.547 RESID 136 (S): CA 58.565 58.565 57.244 1.321 RESID 136 (S): CB 66.690 66.690 65.082 1.608 RESID 136 (S): H 7.546 7.546 7.802 -0.256 RESID 137 (R): N 122.827 122.827 123.914 -1.087 RESID 137 (R): HA 4.197 4.197 4.117 0.080 RESID 137 (R): C 178.570 178.570 177.906 0.664 RESID 137 (R): CA 59.338 59.338 59.951 -0.613 RESID 137 (R): CB 29.792 29.792 30.258 -0.466 RESID 137 (R): H 8.786 8.786 8.930 -0.144 RESID 138 (W): N 119.297 119.297 121.178 -1.881 RESID 138 (W): HA 4.078 4.078 4.324 -0.246 RESID 138 (W): C 176.101 176.101 177.718 -1.617 RESID 138 (W): CA 61.807 61.807 61.826 -0.019 RESID 138 (W): CB 28.775 28.775 28.788 -0.013 RESID 138 (W): H 8.256 8.256 8.506 -0.250 RESID 139 (Y): N 117.950 117.950 118.040 -0.090 RESID 139 (Y): HA 3.116 3.116 3.641 -0.525 RESID 139 (Y): C 175.615 175.615 176.462 -0.847 RESID 139 (Y): CA 60.801 60.801 60.926 -0.125 RESID 139 (Y): CB 38.816 38.816 38.318 0.498 RESID 139 (Y): H 7.786 7.786 7.819 -0.033 RESID 140 (N): N 111.511 111.511 116.434 -4.923 RESID 140 (N): HA 4.251 4.251 4.545 -0.294 RESID 140 (N): C 176.804 176.804 176.291 0.513 RESID 140 (N): CA 55.359 55.359 54.943 0.416 RESID 140 (N): CB 39.590 39.590 38.353 1.237 RESID 140 (N): H 7.115 7.115 7.755 -0.640 RESID 141 (Q): N 117.466 117.466 117.479 -0.013 RESID 141 (Q): HA 4.113 4.113 4.327 -0.214 RESID 141 (Q): CA 57.729 57.729 57.107 0.622 RESID 141 (Q): CB 29.647 29.647 30.036 -0.389 RESID 141 (Q): H 7.855 7.855 7.599 0.256 RESID 142 (T): N 110.630 110.630 110.378 0.252 RESID 142 (T): CA 56.326 56.326 59.433 -3.107 RESID 142 (T): CB 69.490 69.490 69.756 -0.266 RESID 142 (T): H 6.964 6.964 7.820 -0.856 RESID 143 (P): HA 3.661 3.661 3.279 0.382 RESID 143 (P): C 178.494 178.494 177.520 0.974 RESID 143 (P): CA 65.612 65.612 64.579 1.033 RESID 143 (P): CB 31.872 31.872 31.131 0.741 RESID 144 (N): N 116.334 116.334 116.994 -0.660 RESID 144 (N): HA 4.315 4.315 4.344 -0.029 RESID 144 (N): C 177.341 177.341 177.336 0.005 RESID 144 (N): CA 56.668 56.668 56.082 0.586 RESID 144 (N): CB 37.666 37.666 37.700 -0.034 RESID 144 (N): H 7.971 7.971 8.441 -0.470 RESID 145 (R): N 121.642 121.642 120.383 1.259 RESID 145 (R): HA 3.930 3.930 4.106 -0.176 RESID 145 (R): C 177.087 177.087 177.878 -0.791 RESID 145 (R): CA 58.135 58.135 58.819 -0.684 RESID 145 (R): CB 31.455 31.455 30.332 1.123 RESID 145 (R): H 7.750 7.750 8.216 -0.466 RESID 146 (A): N 119.316 119.316 122.004 -2.688 RESID 146 (A): HA 3.858 3.858 3.956 -0.098 RESID 146 (A): C 179.664 179.664 178.771 0.893 RESID 146 (A): CA 55.541 55.541 55.189 0.352 RESID 146 (A): CB 20.015 20.015 17.582 2.433 RESID 146 (A): H 8.429 8.429 8.255 0.174 RESID 147 (K): N 116.714 116.714 118.936 -2.222 RESID 147 (K): HA 4.041 4.041 4.062 -0.021 RESID 147 (K): C 179.974 179.974 178.897 1.077 RESID 147 (K): CA 60.729 60.729 59.969 0.760 RESID 147 (K): CB 32.788 32.788 32.361 0.427 RESID 147 (K): H 8.253 8.253 7.978 0.275 RESID 148 (R): N 119.234 119.234 118.758 0.476 RESID 148 (R): HA 3.833 3.833 3.939 -0.106 RESID 148 (R): C 180.146 180.146 178.972 1.174 RESID 148 (R): CA 60.793 60.793 59.281 1.512 RESID 148 (R): CB 30.238 30.238 30.033 0.205 RESID 148 (R): H 7.279 7.279 7.542 -0.263 RESID 149 (V): N 125.307 125.307 120.546 4.761 RESID 149 (V): HA 3.457 3.457 3.781 -0.324 RESID 149 (V): C 178.460 178.460 178.329 0.131 RESID 149 (V): CA 68.168 68.168 66.614 1.554 RESID 149 (V): CB 32.455 32.455 32.061 0.394 RESID 149 (V): H 8.816 8.816 7.626 1.190 RESID 150 (I): N 121.097 121.097 121.018 0.079 RESID 150 (I): HA 3.886 3.886 3.997 -0.111 RESID 150 (I): C 178.378 178.378 178.170 0.208 RESID 150 (I): CA 67.368 67.368 65.937 1.431 RESID 150 (I): CB 37.699 37.699 37.898 -0.199 RESID 150 (I): H 9.547 9.547 8.980 0.567 RESID 151 (T): N 117.959 117.959 116.800 1.159 RESID 151 (T): HA 3.933 3.933 4.035 -0.102 RESID 151 (T): C 176.283 176.283 176.565 -0.282 RESID 151 (T): CA 67.403 67.403 67.651 -0.248 RESID 151 (T): CB 68.172 68.172 68.355 -0.183 RESID 151 (T): H 8.444 8.444 8.533 -0.089 RESID 152 (T): N 122.010 122.010 119.742 2.268 RESID 152 (T): HA 3.944 3.944 4.196 -0.252 RESID 152 (T): C 176.671 176.671 176.313 0.358 RESID 152 (T): CA 67.498 67.498 66.879 0.619 RESID 152 (T): H 7.964 7.964 7.778 0.186 RESID 153 (F): N 120.387 120.387 121.202 -0.815 RESID 153 (F): HA 3.953 3.953 4.120 -0.167 RESID 153 (F): C 178.321 178.321 177.452 0.869 RESID 153 (F): CA 62.709 62.709 61.747 0.962 RESID 153 (F): CB 39.340 39.340 38.380 0.959 RESID 153 (F): H 8.375 8.375 8.249 0.126 RESID 154 (R): N 118.015 118.015 119.652 -1.637 RESID 154 (R): HA 4.070 4.070 4.190 -0.120 RESID 154 (R): C 178.076 178.076 178.512 -0.436 RESID 154 (R): CA 60.362 60.362 59.924 0.438 RESID 154 (R): CB 31.546 31.546 30.583 0.963 RESID 154 (R): H 8.795 8.795 8.438 0.357 RESID 155 (T): N 104.622 104.622 108.824 -4.202 RESID 155 (T): HA 4.252 4.252 4.302 -0.050 RESID 155 (T): C 176.765 176.765 175.753 1.012 RESID 155 (T): CA 62.470 62.470 62.123 0.347 RESID 155 (T): CB 71.330 71.330 69.926 1.404 RESID 155 (T): H 8.169 8.169 7.915 0.254 RESID 156 (G): N 111.689 111.689 112.334 -0.645 RESID 156 (G): C 172.933 172.933 174.182 -1.249 RESID 156 (G): CA 46.167 46.167 45.930 0.237 RESID 156 (G): H 8.491 8.491 8.025 0.466 RESID 157 (T): N 108.301 108.301 110.542 -2.241 RESID 157 (T): HA 4.637 4.637 4.378 0.259 RESID 157 (T): C 174.086 174.086 173.032 1.054 RESID 157 (T): CA 58.748 58.748 59.392 -0.643 RESID 157 (T): CB 72.418 72.418 71.525 0.893 RESID 157 (T): H 7.603 7.603 7.260 0.343 RESID 158 (W): N 118.038 118.038 119.708 -1.670 RESID 158 (W): HA 5.064 5.064 4.934 0.130 RESID 158 (W): C 177.922 177.922 176.863 1.059 RESID 158 (W): CA 56.346 56.346 56.462 -0.116 RESID 158 (W): CB 29.779 29.779 29.363 0.416 RESID 158 (W): H 8.602 8.602 8.604 -0.002 RESID 159 (D): N 119.620 119.620 122.135 -2.515 RESID 159 (D): HA 4.193 4.193 4.458 -0.265 RESID 159 (D): C 177.407 177.407 178.091 -0.684 RESID 159 (D): CA 58.779 58.779 57.612 1.167 RESID 159 (D): CB 40.674 40.674 40.248 0.426 RESID 159 (D): H 7.909 7.909 7.833 0.076 RESID 160 (A): N 119.985 119.985 121.163 -1.178 RESID 160 (A): HA 4.201 4.201 4.176 0.025 RESID 160 (A): C 177.362 177.362 177.930 -0.568 RESID 160 (A): CA 53.729 53.729 53.653 0.076 RESID 160 (A): CB 18.618 18.618 18.527 0.091 RESID 160 (A): H 9.187 9.187 8.338 0.849 RESID 161 (Y): N 113.735 113.735 113.369 0.366 RESID 161 (Y): HA 4.247 4.247 4.638 -0.391 RESID 161 (Y): C 175.125 175.125 177.424 -2.299 RESID 161 (Y): CA 58.909 58.909 58.243 0.666 RESID 161 (Y): CB 39.856 39.856 39.424 0.432 RESID 161 (Y): H 8.061 8.061 8.011 0.050 RESID 162 (K): N 119.491 119.491 120.350 -0.859 RESID 162 (K): HA 4.149 4.149 4.231 -0.082 RESID 162 (K): C 176.030 176.030 177.875 -1.845 RESID 162 (K): CA 57.458 57.458 58.401 -0.943 RESID 162 (K): CB 29.128 29.128 32.207 -3.079 RESID 162 (K): H 7.262 7.262 7.668 -0.406 RESID 163 (N): N 117.131 117.131 115.962 1.169 RESID 163 (N): HA 4.590 4.590 4.680 -0.090 RESID 163 (N): C 173.691 173.691 175.322 -1.631 RESID 163 (N): CA 53.884 53.884 53.504 0.380 RESID 163 (N): CB 38.142 38.142 39.059 -0.917 RESID 163 (N): H 8.457 8.457 8.405 0.052 N HA C CA CB H RESID 3 (I): -3.088 0.198 -2.336 -1.326 0.276 0.315 RESID 4 (F): 3.207 -0.160 -0.985 -1.272 -0.218 -0.699 RESID 5 (E): -1.277 -0.127 -0.707 -0.519 0.950 -0.703 RESID 6 (M): -2.369 -0.479 -0.967 -0.262 1.901 -0.440 RESID 7 (L): -1.783 0.016 -0.166 0.141 0.619 -0.261 RESID 8 (R): 0.666 -0.298 1.250 1.912 0.266 0.030 RESID 9 (I): 2.301 -0.213 0.588 0.497 0.194 -0.340 RESID 10 (D): 0.375 -0.216 -0.052 1.362 0.712 0.005 RESID 11 (E): -0.238 0.087 0.694 -0.051 -0.223 0.555 RESID 12 (G): 1.355 ----- -1.841 -0.306 ----- -0.403 RESID 13 (L): -3.914 -0.577 0.449 0.051 -0.765 -0.457 RESID 14 (R): 1.640 0.030 0.076 -0.615 0.388 -0.013 RESID 15 (L): 1.785 -0.042 -2.238 -0.298 -2.535 0.173 RESID 16 (K): -4.304 0.097 -0.678 -0.327 0.734 -0.193 RESID 17 (I): -5.403 -0.177 -1.660 0.484 1.111 -0.700 RESID 18 (Y): 2.048 -0.036 -0.821 0.318 0.610 0.257 RESID 19 (K): 1.671 -0.011 -0.391 0.108 0.354 -0.149 RESID 20 (D): 1.232 -0.142 -0.243 -0.380 -0.682 -0.307 RESID 21 (T): 0.763 -0.077 0.108 0.168 -0.052 -0.599 RESID 22 (E): 0.425 -0.090 -0.761 0.409 0.410 -0.093 RESID 23 (G): -0.006 ----- -0.520 -0.076 ----- 0.042 RESID 24 (Y): 1.076 0.371 1.760 -1.206 -0.767 0.058 RESID 25 (Y): -0.796 0.055 -0.876 -0.206 2.020 -0.194 RESID 26 (T): 2.602 0.154 7.669 -0.242 0.054 0.308 RESID 27 (I): -0.191 0.037 -2.191 0.718 1.154 0.317 RESID 28 (G): -0.634 ----- 0.575 -0.078 ----- -0.246 RESID 29 (I): 8.198 0.407 0.053 -1.569 -0.871 1.491 RESID 30 (G): -4.302 ----- -1.098 1.148 ----- -0.266 RESID 31 (H): -4.367 -0.288 -1.036 1.995 -2.068 -0.116 RESID 32 (L): 3.611 0.118 0.803 0.453 -0.234 -0.825 RESID 33 (L): -0.628 0.099 -0.982 -0.227 0.376 0.303 RESID 34 (T): 0.485 0.099 -0.631 -1.073 -3.965 -0.102 RESID 35 (K): 2.478 0.282 -0.040 0.456 0.108 0.280 RESID 36 (S): 1.721 ----- ----- 0.712 0.280 0.860 RESID 37 (P): ----- 0.257 0.379 0.286 -1.287 ----- RESID 38 (S): 0.213 0.134 -0.904 -0.190 0.031 0.442 RESID 39 (L): 2.303 0.008 0.874 0.116 -0.361 0.126 RESID 40 (N): -0.673 -0.077 0.793 0.363 0.093 0.037 RESID 41 (A): 0.990 0.199 0.944 -0.058 -0.480 0.118 RESID 42 (A): -0.195 -0.119 -0.611 0.433 0.498 -0.283 RESID 43 (K): -0.824 -0.236 -1.408 0.945 0.290 0.129 RESID 44 (S): -1.184 0.091 1.287 0.370 0.170 -0.249 RESID 45 (E): -0.880 0.065 0.188 -0.571 0.023 0.109 RESID 46 (L): 0.549 -0.123 -1.008 -0.538 -0.042 -0.031 RESID 47 (D): 0.537 0.270 1.798 -0.101 -0.224 0.128 RESID 48 (K): 0.737 -0.060 -0.107 0.311 0.111 -0.184 RESID 49 (A): -0.671 -0.058 0.187 -0.079 -0.740 -0.042 RESID 50 (I): -1.143 0.025 -0.006 -1.949 -1.134 0.608 RESID 51 (G): -0.554 ----- -0.007 0.767 ----- -0.041 RESID 52 (R): -1.026 0.034 -1.004 0.265 -0.099 0.023 RESID 53 (N): -4.787 -0.252 0.497 0.329 -1.034 -0.446 RESID 54 (T): 1.580 -0.199 2.586 2.810 0.003 0.261 RESID 55 (N): 1.584 -0.308 0.107 2.398 -0.066 1.083 RESID 56 (G): -5.186 ----- -0.839 0.020 ----- 0.870 RESID 57 (V): 1.424 -0.164 0.083 1.328 0.528 0.020 RESID 58 (I): -4.619 -0.250 0.159 0.722 -0.060 -0.515 RESID 59 (T): -3.407 -0.031 1.615 -0.288 1.126 -0.377 RESID 60 (K): -0.252 -0.122 -0.096 0.298 -0.252 0.277 RESID 61 (D): -0.896 -0.044 0.585 -0.171 0.342 -0.302 RESID 62 (E): 1.415 -0.182 0.067 -0.066 -0.116 -0.179 RESID 63 (A): -1.537 -0.082 0.942 -0.595 0.086 0.097 RESID 64 (E): 1.914 -0.097 -1.076 0.336 -0.520 0.019 RESID 65 (K): 0.652 0.057 0.595 0.476 -0.096 -0.157 RESID 66 (L): -0.580 0.012 -1.178 -0.402 0.765 -0.286 RESID 67 (F): -1.202 0.912 -0.133 -0.864 1.039 -0.394 RESID 68 (N): 0.640 -0.111 1.209 0.524 -0.101 -0.060 RESID 69 (Q): -0.359 0.190 0.498 -0.260 -0.145 -0.320 RESID 70 (D): 2.344 0.037 1.095 -0.338 -0.131 0.296 RESID 71 (V): 4.806 0.119 -0.391 1.228 0.373 0.660 RESID 72 (D): -0.761 0.118 0.376 0.015 0.998 -0.544 RESID 73 (A): -1.670 -0.036 0.929 0.022 0.309 0.020 RESID 74 (A): 1.639 0.180 -0.505 -0.044 -0.009 0.209 RESID 75 (V): -0.968 -0.035 0.137 0.089 0.352 0.248 RESID 76 (R): -1.584 -0.094 -0.102 -0.060 0.403 -0.308 RESID 77 (G): -1.587 ----- 0.315 -0.057 ----- -0.124 RESID 78 (I): -0.048 -0.055 -1.079 0.491 0.081 -0.166 RESID 79 (L): -2.340 -0.262 0.556 0.268 -0.180 -0.108 RESID 80 (R): 0.220 -0.058 -0.715 -0.119 -0.230 0.034 RESID 81 (N): 2.203 -0.036 -0.605 0.223 -0.504 0.008 RESID 82 (A): -1.596 -0.094 0.275 0.329 0.148 -0.186 RESID 83 (K): -3.150 0.003 -1.262 -0.976 -0.159 -0.131 RESID 84 (L): -4.396 0.019 0.061 -0.581 0.859 -1.029 RESID 85 (K): 0.096 ----- ----- 0.534 -0.531 0.011 RESID 86 (P): ----- 0.138 0.878 0.027 -0.319 ----- RESID 87 (V): -2.684 0.034 0.201 -0.852 -0.259 -0.370 RESID 88 (Y): 1.907 -0.199 -0.851 1.019 1.280 -0.245 RESID 89 (D): -0.551 -0.052 -0.298 -0.659 0.433 0.134 RESID 90 (S): -0.663 0.097 -0.559 -0.005 1.154 -0.255 RESID 91 (L): -0.103 -0.097 -0.426 1.065 -0.318 0.119 RESID 92 (D): -5.785 0.086 -1.354 -1.380 0.691 -1.015 RESID 93 (A): -2.281 -0.304 0.143 1.413 0.450 0.143 RESID 94 (V): 0.550 -0.207 -0.741 -0.065 -0.202 -0.006 RESID 95 (R): 0.454 -0.402 -0.389 0.997 0.439 -0.361 RESID 96 (R): -1.285 -0.333 -0.561 1.257 0.817 0.239 RESID 97 (A): -1.113 -0.019 -0.161 0.146 0.015 -0.429 RESID 98 (A): -1.983 -0.182 -1.742 0.940 -1.576 -0.122 RESID 99 (A): -1.187 -0.240 -1.388 0.171 -0.426 -0.027 RESID 100 (I): -2.066 -0.217 -0.924 -0.965 -0.616 -0.241 RESID 101 (N): -1.407 -0.624 0.047 1.272 0.440 0.150 RESID 102 (M): -2.597 -0.294 -0.400 3.353 1.361 -0.148 RESID 103 (V): -9.305 0.387 -0.828 -2.828 -0.946 -0.549 RESID 104 (F): 3.298 -0.189 2.737 2.599 2.403 0.162 RESID 105 (Q): -0.181 -0.338 -0.217 1.086 0.819 -0.301 RESID 106 (M): -1.952 -0.346 1.190 -0.074 -3.767 0.578 RESID 107 (G): 2.664 ----- -0.285 1.842 ----- 0.164 RESID 108 (E): 1.724 0.033 1.172 0.134 0.280 -0.290 RESID 109 (T): -3.430 0.017 1.737 -1.802 -0.233 0.188 RESID 110 (G): 5.406 ----- -0.019 0.748 ----- 0.367 RESID 111 (V): -2.047 -0.093 1.890 0.772 0.156 0.041 RESID 112 (A): 2.408 0.139 0.207 0.262 0.094 -0.064 RESID 113 (A): -0.723 0.033 0.810 0.372 -0.534 -0.157 RESID 114 (F): 1.175 -0.225 -0.383 0.418 0.138 -0.073 RESID 115 (T): -1.861 -0.245 0.069 -0.152 -0.081 0.202 RESID 116 (N): 1.120 -0.050 -0.085 1.939 0.295 0.465 RESID 117 (S): -0.320 0.046 -0.261 0.788 0.632 -0.063 RESID 118 (L): -1.175 ----- ----- ----- 0.377 -0.105 RESID 119 (P): ----- 0.075 0.530 0.372 -0.415 ----- RESID 120 (M): -2.914 -0.122 -0.284 1.258 1.211 -0.736 RESID 121 (L): -1.637 -0.090 0.382 -0.720 0.871 -0.608 RESID 122 (Q): 0.338 -0.162 -1.098 0.625 0.008 0.426 RESID 123 (Q): -2.308 -0.059 -0.844 -0.397 0.853 -0.599 RESID 124 (K): 0.641 2.167 -0.412 0.175 -1.129 -0.094 RESID 125 (R): 0.663 -0.007 1.142 -0.008 0.423 -0.323 RESID 126 (W): -3.537 0.055 1.181 -1.500 2.182 -0.540 RESID 127 (D): -0.671 -0.000 0.174 -0.238 0.081 -0.330 RESID 128 (E): -0.222 -0.019 1.823 0.098 0.641 -0.186 RESID 129 (A): 0.126 -0.048 -1.068 -0.083 -0.380 0.111 RESID 130 (A): -1.964 -0.055 -0.042 0.732 0.635 0.138 RESID 131 (V): -0.293 0.182 -0.026 -0.526 0.710 -0.552 RESID 132 (N): -0.089 -0.165 0.821 0.804 1.810 -0.595 RESID 133 (L): 0.692 -0.229 0.333 0.306 1.939 0.891 RESID 134 (A): 0.073 0.144 -1.490 -0.890 -0.853 -0.184 RESID 135 (K): 0.515 0.028 0.561 -0.287 -0.109 -0.773 RESID 136 (S): -1.247 -0.185 -0.547 1.321 1.608 -0.256 RESID 137 (R): -1.087 0.080 0.664 -0.613 -0.466 -0.144 RESID 138 (W): -1.881 -0.246 -1.617 -0.019 -0.013 -0.250 RESID 139 (Y): -0.090 -0.525 -0.847 -0.125 0.498 -0.033 RESID 140 (N): -4.923 -0.294 0.513 0.416 1.237 -0.640 RESID 141 (Q): -0.013 -0.214 ----- 0.622 -0.389 0.256 RESID 142 (T): 0.252 ----- ----- -3.107 -0.266 -0.856 RESID 143 (P): ----- 0.382 0.974 1.033 0.741 ----- RESID 144 (N): -0.660 -0.029 0.005 0.586 -0.034 -0.470 RESID 145 (R): 1.259 -0.176 -0.791 -0.684 1.123 -0.466 RESID 146 (A): -2.688 -0.098 0.893 0.352 2.433 0.174 RESID 147 (K): -2.222 -0.021 1.077 0.760 0.427 0.275 RESID 148 (R): 0.476 -0.106 1.174 1.512 0.205 -0.263 RESID 149 (V): 4.761 -0.324 0.131 1.554 0.394 1.190 RESID 150 (I): 0.079 -0.111 0.208 1.431 -0.199 0.567 RESID 151 (T): 1.159 -0.102 -0.282 -0.248 -0.183 -0.089 RESID 152 (T): 2.268 -0.252 0.358 0.619 ----- 0.186 RESID 153 (F): -0.815 -0.167 0.869 0.962 0.959 0.126 RESID 154 (R): -1.637 -0.120 -0.436 0.438 0.963 0.357 RESID 155 (T): -4.202 -0.050 1.012 0.347 1.404 0.254 RESID 156 (G): -0.645 ----- -1.249 0.237 ----- 0.466 RESID 157 (T): -2.241 0.259 1.054 -0.643 0.893 0.343 RESID 158 (W): -1.670 0.130 1.059 -0.116 0.416 -0.002 RESID 159 (D): -2.515 -0.265 -0.684 1.167 0.426 0.076 RESID 160 (A): -1.178 0.025 -0.568 0.076 0.091 0.849 RESID 161 (Y): 0.366 -0.391 -2.299 0.666 0.432 0.050 RESID 162 (K): -0.859 -0.082 -1.845 -0.943 -3.079 -0.406 RESID 163 (N): 1.169 -0.090 -1.631 0.380 -0.917 0.052 DATA CS_STAT_INFO N RMS: 2.330 ppm Count: 158 Average Difference: 0.476 +/- 2.288 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 167 Average Difference: 0.022 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 1.133 ppm Count: 157 Average Difference: 0.019 +/- 1.137 ppm DATA CS_STAT_INFO CA RMS: 0.928 ppm Count: 161 Average Difference: -0.188 +/- 0.912 ppm DATA CS_STAT_INFO CB RMS: 0.944 ppm Count: 151 Average Difference: -0.137 +/- 0.938 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 158 Average Difference: 0.051 +/- 0.410 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (N): N 115.826 115.826 119.796 -3.970 RESID 2 (N): HA 4.467 4.467 4.575 -0.108 RESID 2 (N): C 174.640 174.640 174.597 0.043 RESID 2 (N): CA 51.914 51.914 52.052 -0.138 RESID 2 (N): CB 40.244 40.244 40.055 0.189 RESID 2 (N): H 6.923 6.923 7.736 -0.813 RESID 3 (I): N 116.880 116.880 119.950 -3.070 RESID 3 (I): HA 4.077 4.077 3.878 0.199 RESID 3 (I): C 174.099 174.099 176.433 -2.334 RESID 3 (I): CA 61.631 61.631 62.996 -1.365 RESID 3 (I): CB 38.192 38.192 37.927 0.265 RESID 3 (I): H 8.815 8.815 8.494 0.321 RESID 4 (F): N 121.992 121.992 118.802 3.190 RESID 4 (F): HA 4.029 4.029 4.196 -0.167 RESID 4 (F): C 177.093 177.093 178.081 -0.988 RESID 4 (F): CA 61.008 61.008 62.295 -1.287 RESID 4 (F): CB 38.160 38.160 38.392 -0.232 RESID 4 (F): H 7.336 7.336 8.035 -0.699 RESID 5 (E): N 118.284 118.284 119.569 -1.285 RESID 5 (E): HA 3.781 3.781 3.912 -0.131 RESID 5 (E): C 178.340 178.340 179.053 -0.713 RESID 5 (E): CA 58.649 58.649 59.172 -0.523 RESID 5 (E): CB 30.356 30.356 29.406 0.950 RESID 5 (E): H 7.892 7.892 8.600 -0.708 RESID 6 (M): N 118.546 118.546 120.905 -2.359 RESID 6 (M): HA 3.314 3.314 3.801 -0.487 RESID 6 (M): C 177.078 177.078 178.067 -0.989 RESID 6 (M): CA 58.988 58.988 59.269 -0.281 RESID 6 (M): CB 34.498 34.498 32.600 1.898 RESID 6 (M): H 7.946 7.946 8.392 -0.446 RESID 7 (L): N 116.516 116.516 118.286 -1.770 RESID 7 (L): HA 3.968 3.968 3.933 0.035 RESID 7 (L): C 178.579 178.579 178.731 -0.152 RESID 7 (L): CA 57.605 57.605 57.456 0.149 RESID 7 (L): CB 41.894 41.894 41.325 0.569 RESID 7 (L): H 7.969 7.969 8.240 -0.271 RESID 8 (R): N 120.793 120.793 120.126 0.667 RESID 8 (R): HA 3.559 3.559 3.853 -0.294 RESID 8 (R): C 180.018 180.018 178.771 1.247 RESID 8 (R): CA 60.246 60.246 58.334 1.912 RESID 8 (R): CB 29.518 29.518 29.252 0.266 RESID 8 (R): H 8.161 8.161 8.137 0.024 RESID 9 (I): N 120.805 120.805 118.545 2.260 RESID 9 (I): HA 3.573 3.573 3.783 -0.210 RESID 9 (I): C 177.878 177.878 177.311 0.567 RESID 9 (I): CA 65.276 65.276 64.799 0.477 RESID 9 (I): CB 38.273 38.273 38.077 0.196 RESID 9 (I): H 7.628 7.628 7.970 -0.342 RESID 10 (D): N 118.172 118.172 117.748 0.424 RESID 10 (D): HA 4.406 4.406 4.633 -0.227 RESID 10 (D): C 178.041 178.041 178.493 -0.452 RESID 10 (D): CA 58.294 58.294 56.900 1.394 RESID 10 (D): CB 41.871 41.871 41.121 0.750 RESID 10 (D): H 7.999 7.999 7.988 0.011 RESID 11 (E): N 115.562 115.562 116.216 -0.654 RESID 11 (E): HA 4.641 4.641 4.559 0.082 RESID 11 (E): C 178.197 178.197 177.479 0.718 RESID 11 (E): CA 56.104 56.104 56.082 0.022 RESID 11 (E): CB 31.095 31.095 31.292 -0.197 RESID 11 (E): H 8.855 8.855 8.323 0.532 RESID 12 (G): N 109.971 109.971 108.616 1.355 RESID 12 (G): C 170.049 170.049 171.893 -1.844 RESID 12 (G): CA 44.694 44.694 45.000 -0.306 RESID 12 (G): H 7.550 7.550 7.950 -0.400 RESID 13 (L): N 117.547 117.547 121.459 -3.912 RESID 13 (L): HA 4.458 4.458 5.033 -0.575 RESID 13 (L): C 175.566 175.566 175.117 0.449 RESID 13 (L): CA 54.572 54.572 54.520 0.051 RESID 13 (L): CB 43.867 43.867 44.630 -0.763 RESID 13 (L): H 7.755 7.755 8.212 -0.457 RESID 14 (R): N 126.722 126.722 125.083 1.639 RESID 14 (R): HA 4.685 4.685 4.656 0.029 RESID 14 (R): C 175.979 175.979 175.904 0.075 RESID 14 (R): CA 54.263 54.263 54.881 -0.618 RESID 14 (R): CB 32.818 32.818 32.434 0.384 RESID 14 (R): H 8.214 8.214 8.227 -0.013 RESID 15 (L): N 123.112 123.112 121.326 1.786 RESID 15 (L): HA 4.345 4.345 4.385 -0.040 RESID 15 (L): C 173.808 173.808 176.045 -2.237 RESID 15 (L): CA 54.773 54.773 55.071 -0.298 RESID 15 (L): CB 39.772 39.772 42.306 -2.534 RESID 15 (L): H 8.823 8.823 8.650 0.173 RESID 16 (K): N 115.048 115.048 119.353 -4.305 RESID 16 (K): HA 5.356 5.356 5.259 0.097 RESID 16 (K): C 176.072 176.072 176.752 -0.680 RESID 16 (K): CA 53.873 53.873 54.201 -0.328 RESID 16 (K): CB 35.961 35.961 35.228 0.733 RESID 16 (K): H 7.124 7.124 7.318 -0.194 RESID 17 (I): N 120.916 120.916 126.322 -5.406 RESID 17 (I): HA 4.108 4.108 4.291 -0.183 RESID 17 (I): C 174.826 174.826 176.491 -1.665 RESID 17 (I): CA 63.946 63.946 63.467 0.479 RESID 17 (I): CB 38.482 38.482 37.376 1.106 RESID 17 (I): H 7.555 7.555 8.257 -0.702 RESID 18 (Y): N 128.021 128.021 125.980 2.041 RESID 18 (Y): HA 5.076 5.076 5.118 -0.042 RESID 18 (Y): C 172.698 172.698 173.529 -0.831 RESID 18 (Y): CA 55.606 55.606 55.296 0.310 RESID 18 (Y): CB 41.514 41.514 40.912 0.602 RESID 18 (Y): H 9.340 9.340 9.092 0.248 RESID 19 (K): N 122.578 122.578 120.916 1.662 RESID 19 (K): HA 4.533 4.533 4.558 -0.025 RESID 19 (K): C 175.823 175.823 176.231 -0.408 RESID 19 (K): CA 55.106 55.106 55.011 0.095 RESID 19 (K): CB 34.220 34.220 33.876 0.344 RESID 19 (K): H 8.260 8.260 8.417 -0.157 RESID 20 (D): N 125.695 125.695 124.475 1.220 RESID 20 (D): HA 4.591 4.591 4.763 -0.172 RESID 20 (D): C 178.065 178.065 178.340 -0.275 RESID 20 (D): CA 52.784 52.784 53.188 -0.404 RESID 20 (D): CB 40.920 40.920 41.647 -0.727 RESID 20 (D): H 8.517 8.517 8.847 -0.330 RESID 21 (T): N 110.206 110.206 109.341 0.865 RESID 21 (T): HA 3.982 3.982 4.032 -0.050 RESID 21 (T): C 175.854 175.854 175.594 0.260 RESID 21 (T): CA 65.025 65.025 64.782 0.242 RESID 21 (T): CB 68.796 68.796 68.774 0.022 RESID 21 (T): H 7.953 7.953 8.740 -0.787 RESID 22 (E): N 120.359 120.359 119.173 1.186 RESID 22 (E): HA 4.173 4.173 4.232 -0.059 RESID 22 (E): C 175.597 175.597 176.462 -0.865 RESID 22 (E): CA 56.298 56.298 56.158 0.140 RESID 22 (E): CB 30.353 30.353 30.235 0.118 RESID 22 (E): H 8.013 8.013 8.107 -0.094 RESID 23 (G): N 106.729 106.729 106.701 0.028 RESID 23 (G): C 173.526 173.526 174.064 -0.538 RESID 23 (G): CA 44.966 44.966 45.064 -0.098 RESID 23 (G): H 7.841 7.841 7.835 0.006 RESID 24 (Y): N 120.577 120.577 119.518 1.059 RESID 24 (Y): HA 4.875 4.875 4.517 0.358 RESID 24 (Y): C 177.535 177.535 175.791 1.744 RESID 24 (Y): CA 55.243 55.243 56.473 -1.230 RESID 24 (Y): CB 38.301 38.301 39.084 -0.783 RESID 24 (Y): H 8.116 8.116 8.081 0.035 RESID 25 (Y): N 122.385 122.385 123.192 -0.807 RESID 25 (Y): HA 4.935 4.935 4.892 0.043 RESID 25 (Y): C 175.310 175.310 176.201 -0.891 RESID 25 (Y): CA 59.794 59.794 60.014 -0.220 RESID 25 (Y): CB 39.893 39.893 37.884 2.009 RESID 25 (Y): H 8.679 8.679 8.885 -0.206 RESID 26 (T): N 120.628 120.628 118.051 2.577 RESID 26 (T): HA 5.179 5.179 5.052 0.127 RESID 26 (T): C 180.259 180.259 172.604 7.655 RESID 26 (T): CA 61.015 61.015 61.282 -0.268 RESID 26 (T): CB 72.424 72.424 72.393 0.031 RESID 26 (T): H 9.362 9.362 9.067 0.295 RESID 27 (I): N 120.468 120.468 120.686 -0.218 RESID 27 (I): HA 4.546 4.546 4.515 0.031 RESID 27 (I): C 172.440 172.440 174.630 -2.190 RESID 27 (I): CA 60.507 60.507 59.795 0.712 RESID 27 (I): CB 43.183 43.183 42.034 1.149 RESID 27 (I): H 8.814 8.814 8.525 0.289 RESID 28 (G): N 112.172 112.172 112.804 -0.632 RESID 28 (G): C 174.772 174.772 174.194 0.578 RESID 28 (G): CA 45.997 45.997 46.071 -0.074 RESID 28 (G): H 8.553 8.553 8.799 -0.246 RESID 29 (I): N 133.320 133.320 125.112 8.208 RESID 29 (I): HA 4.826 4.826 4.413 0.413 RESID 29 (I): C 176.677 176.677 176.619 0.058 RESID 29 (I): CA 59.212 59.212 60.770 -1.558 RESID 29 (I): CB 35.861 35.861 36.707 -0.846 RESID 29 (I): H 10.142 10.142 8.642 1.500 RESID 30 (G): N 108.192 108.192 112.455 -4.263 RESID 30 (G): C 173.131 173.131 174.215 -1.084 RESID 30 (G): CA 47.191 47.191 46.062 1.129 RESID 30 (G): H 8.121 8.121 8.392 -0.271 RESID 31 (H): N 115.740 115.740 120.104 -4.364 RESID 31 (H): HA 4.301 4.301 4.605 -0.304 RESID 31 (H): C 173.495 173.495 174.579 -1.084 RESID 31 (H): CA 56.674 56.674 54.937 1.737 RESID 31 (H): CB 27.571 27.571 29.748 -2.177 RESID 31 (H): H 8.266 8.266 8.393 -0.127 RESID 32 (L): N 132.140 132.140 128.605 3.535 RESID 32 (L): HA 4.089 4.089 3.995 0.094 RESID 32 (L): C 176.486 176.486 175.689 0.797 RESID 32 (L): CA 55.840 55.840 55.427 0.413 RESID 32 (L): CB 41.934 41.934 42.152 -0.218 RESID 32 (L): H 7.873 7.873 8.657 -0.784 RESID 33 (L): N 125.594 125.594 126.347 -0.753 RESID 33 (L): HA 4.436 4.436 4.361 0.075 RESID 33 (L): C 176.139 176.139 177.126 -0.987 RESID 33 (L): CA 55.682 55.682 55.937 -0.255 RESID 33 (L): CB 43.449 43.449 43.095 0.354 RESID 33 (L): H 9.060 9.060 8.778 0.282 RESID 34 (T): N 109.512 109.512 109.016 0.496 RESID 34 (T): HA 4.485 4.485 4.387 0.098 RESID 34 (T): C 171.666 171.666 172.302 -0.636 RESID 34 (T): CA 60.278 60.278 61.362 -1.084 RESID 34 (T): CB 67.479 67.479 71.442 -3.963 RESID 34 (T): H 7.266 7.266 7.377 -0.111 RESID 35 (K): N 125.041 125.041 122.551 2.490 RESID 35 (K): HA 4.294 4.294 4.026 0.268 RESID 35 (K): C 176.714 176.714 176.757 -0.043 RESID 35 (K): CA 56.355 56.355 55.904 0.451 RESID 35 (K): CB 32.386 32.386 32.284 0.102 RESID 35 (K): H 8.556 8.556 8.281 0.275 RESID 36 (S): N 119.417 119.417 117.693 1.724 RESID 36 (S): CA 57.016 57.016 56.273 0.743 RESID 36 (S): CB 64.053 64.053 63.781 0.272 RESID 36 (S): H 8.671 8.671 7.805 0.866 RESID 37 (P): HA 4.834 4.834 4.580 0.254 RESID 37 (P): C 177.182 177.182 176.816 0.366 RESID 37 (P): CA 63.717 63.717 63.439 0.278 RESID 37 (P): CB 30.652 30.652 31.943 -1.291 RESID 38 (S): N 116.310 116.310 116.127 0.183 RESID 38 (S): HA 4.703 4.703 4.572 0.131 RESID 38 (S): C 174.405 174.405 175.304 -0.899 RESID 38 (S): CA 56.494 56.494 56.686 -0.192 RESID 38 (S): CB 63.608 63.608 63.567 0.041 RESID 38 (S): H 8.189 8.189 7.765 0.424 RESID 39 (L): N 132.784 132.784 130.486 2.298 RESID 39 (L): HA 3.355 3.355 3.351 0.004 RESID 39 (L): C 178.441 178.441 177.572 0.869 RESID 39 (L): CA 57.258 57.258 57.147 0.111 RESID 39 (L): CB 41.485 41.485 41.849 -0.364 RESID 39 (L): H 8.916 8.916 8.793 0.123 RESID 40 (N): N 116.840 116.840 117.513 -0.673 RESID 40 (N): HA 4.263 4.263 4.342 -0.079 RESID 40 (N): C 178.226 178.226 177.434 0.792 RESID 40 (N): CA 56.338 56.338 55.977 0.361 RESID 40 (N): CB 37.723 37.723 37.631 0.092 RESID 40 (N): H 8.255 8.255 8.220 0.035 RESID 41 (A): N 123.964 123.964 122.975 0.989 RESID 41 (A): HA 4.194 4.194 3.996 0.198 RESID 41 (A): C 179.835 179.835 178.893 0.942 RESID 41 (A): CA 54.868 54.868 54.928 -0.060 RESID 41 (A): CB 17.872 17.872 18.354 -0.482 RESID 41 (A): H 7.710 7.710 7.589 0.121 RESID 42 (A): N 121.099 121.099 121.297 -0.198 RESID 42 (A): HA 3.750 3.750 3.875 -0.125 RESID 42 (A): C 178.838 178.838 179.453 -0.615 RESID 42 (A): CA 55.533 55.533 55.104 0.429 RESID 42 (A): CB 18.576 18.576 18.083 0.493 RESID 42 (A): H 7.571 7.571 7.857 -0.286 RESID 43 (K): N 117.308 117.308 118.138 -0.830 RESID 43 (K): HA 3.654 3.654 3.893 -0.239 RESID 43 (K): C 177.511 177.511 178.920 -1.409 RESID 43 (K): CA 60.659 60.659 59.716 0.943 RESID 43 (K): CB 32.427 32.427 32.138 0.289 RESID 43 (K): H 8.377 8.377 8.251 0.126 RESID 44 (S): N 114.066 114.066 115.251 -1.185 RESID 44 (S): HA 4.256 4.256 4.166 0.090 RESID 44 (S): C 177.894 177.894 176.607 1.287 RESID 44 (S): CA 61.764 61.764 61.396 0.368 RESID 44 (S): CB 62.722 62.722 62.553 0.169 RESID 44 (S): H 7.895 7.895 8.146 -0.251 RESID 45 (E): N 120.349 120.349 121.230 -0.881 RESID 45 (E): HA 4.107 4.107 4.042 0.065 RESID 45 (E): C 179.336 179.336 179.149 0.187 RESID 45 (E): CA 58.426 58.426 58.999 -0.573 RESID 45 (E): CB 29.348 29.348 29.327 0.021 RESID 45 (E): H 7.988 7.988 7.881 0.107 RESID 46 (L): N 122.887 122.887 122.365 0.522 RESID 46 (L): HA 3.938 3.938 4.064 -0.126 RESID 46 (L): C 177.291 177.291 178.308 -1.017 RESID 46 (L): CA 57.649 57.649 58.169 -0.520 RESID 46 (L): CB 41.616 41.616 41.662 -0.046 RESID 46 (L): H 8.286 8.286 8.317 -0.031 RESID 47 (D): N 120.418 120.418 119.875 0.543 RESID 47 (D): HA 4.760 4.760 4.488 0.272 RESID 47 (D): C 180.926 180.926 179.124 1.802 RESID 47 (D): CA 57.318 57.318 57.417 -0.099 RESID 47 (D): CB 40.029 40.029 40.253 -0.224 RESID 47 (D): H 8.553 8.553 8.425 0.128 RESID 48 (K): N 120.743 120.743 120.010 0.733 RESID 48 (K): HA 4.003 4.003 4.063 -0.060 RESID 48 (K): C 178.198 178.198 178.305 -0.107 RESID 48 (K): CA 59.181 59.181 58.870 0.311 RESID 48 (K): CB 32.704 32.704 32.592 0.112 RESID 48 (K): H 7.747 7.747 7.931 -0.184 RESID 49 (A): N 121.258 121.258 121.938 -0.680 RESID 49 (A): HA 4.156 4.156 4.221 -0.065 RESID 49 (A): C 179.386 179.386 179.199 0.187 RESID 49 (A): CA 54.472 54.472 54.554 -0.082 RESID 49 (A): CB 18.234 18.234 18.979 -0.745 RESID 49 (A): H 7.925 7.925 7.968 -0.043 RESID 50 (I): N 114.806 114.806 115.948 -1.142 RESID 50 (I): HA 4.078 4.078 4.048 0.030 RESID 50 (I): C 177.205 177.205 177.208 -0.003 RESID 50 (I): CA 59.102 59.102 61.049 -1.947 RESID 50 (I): CB 37.294 37.294 38.424 -1.130 RESID 50 (I): H 8.323 8.323 7.712 0.611 RESID 51 (G): N 109.238 109.238 109.791 -0.553 RESID 51 (G): C 173.771 173.771 173.777 -0.006 RESID 51 (G): CA 45.922 45.922 45.154 0.768 RESID 51 (G): H 8.340 8.340 8.379 -0.039 RESID 52 (R): N 115.526 115.526 116.557 -1.031 RESID 52 (R): HA 4.557 4.557 4.522 0.035 RESID 52 (R): C 172.391 172.391 173.393 -1.002 RESID 52 (R): CA 54.080 54.080 53.815 0.265 RESID 52 (R): CB 32.207 32.207 32.306 -0.099 RESID 52 (R): H 7.656 7.656 7.631 0.025 RESID 53 (N): N 115.684 115.684 120.466 -4.782 RESID 53 (N): HA 4.696 4.696 4.947 -0.251 RESID 53 (N): C 175.491 175.491 174.995 0.496 RESID 53 (N): CA 53.151 53.151 52.824 0.327 RESID 53 (N): CB 37.677 37.677 38.707 -1.030 RESID 53 (N): H 8.241 8.241 8.686 -0.445 RESID 54 (T): N 119.609 119.609 118.041 1.568 RESID 54 (T): HA 4.300 4.300 4.497 -0.197 RESID 54 (T): C 177.264 177.264 174.682 2.582 RESID 54 (T): CA 63.701 63.701 60.887 2.814 RESID 54 (T): CB 70.615 70.615 70.632 -0.017 RESID 54 (T): H 9.034 9.034 8.766 0.268 RESID 55 (N): N 120.027 120.027 118.436 1.591 RESID 55 (N): HA 4.384 4.384 4.694 -0.310 RESID 55 (N): C 175.774 175.774 175.670 0.104 RESID 55 (N): CA 54.426 54.426 52.033 2.393 RESID 55 (N): CB 38.645 38.645 38.711 -0.066 RESID 55 (N): H 9.426 9.426 8.341 1.085 RESID 56 (G): N 103.056 103.056 108.269 -5.213 RESID 56 (G): C 172.072 172.072 172.903 -0.831 RESID 56 (G): CA 46.186 46.186 46.169 0.017 RESID 56 (G): H 8.662 8.662 7.810 0.852 RESID 57 (V): N 119.999 119.999 118.572 1.427 RESID 57 (V): HA 5.129 5.129 5.292 -0.163 RESID 57 (V): C 174.971 174.971 174.876 0.095 RESID 57 (V): CA 61.021 61.021 59.689 1.332 RESID 57 (V): CB 35.171 35.171 34.642 0.528 RESID 57 (V): H 7.444 7.444 7.422 0.022 RESID 58 (I): N 116.746 116.746 121.345 -4.599 RESID 58 (I): HA 4.846 4.846 5.093 -0.247 RESID 58 (I): C 175.376 175.376 175.217 0.159 RESID 58 (I): CA 58.639 58.639 57.914 0.725 RESID 58 (I): CB 41.872 41.872 41.923 -0.051 RESID 58 (I): H 8.562 8.562 9.074 -0.512 RESID 59 (T): N 109.208 109.208 112.606 -3.398 RESID 59 (T): HA 4.632 4.632 4.660 -0.028 RESID 59 (T): C 176.431 176.431 174.811 1.620 RESID 59 (T): CA 59.899 59.899 60.182 -0.283 RESID 59 (T): CB 71.419 71.419 70.272 1.147 RESID 59 (T): H 8.682 8.682 9.057 -0.375 RESID 60 (K): N 121.442 121.442 121.685 -0.243 RESID 60 (K): HA 3.839 3.839 3.957 -0.118 RESID 60 (K): C 178.238 178.238 178.333 -0.095 RESID 60 (K): CA 60.763 60.763 60.458 0.305 RESID 60 (K): CB 32.016 32.016 32.267 -0.251 RESID 60 (K): H 9.097 9.097 8.817 0.280 RESID 61 (D): N 117.513 117.513 118.386 -0.873 RESID 61 (D): HA 4.367 4.367 4.408 -0.041 RESID 61 (D): C 179.613 179.613 179.023 0.590 RESID 61 (D): CA 57.355 57.355 57.525 -0.170 RESID 61 (D): CB 40.521 40.521 40.177 0.344 RESID 61 (D): H 8.234 8.234 8.537 -0.303 RESID 62 (E): N 121.613 121.613 120.192 1.421 RESID 62 (E): HA 3.889 3.889 4.066 -0.177 RESID 62 (E): C 178.900 178.900 178.820 0.080 RESID 62 (E): CA 59.050 59.050 59.107 -0.057 RESID 62 (E): CB 29.483 29.483 29.591 -0.108 RESID 62 (E): H 7.725 7.725 7.880 -0.155 RESID 63 (A): N 121.265 121.265 122.792 -1.527 RESID 63 (A): HA 3.884 3.884 3.950 -0.066 RESID 63 (A): C 180.712 180.712 179.761 0.951 RESID 63 (A): CA 55.102 55.102 55.686 -0.584 RESID 63 (A): CB 18.491 18.491 18.397 0.094 RESID 63 (A): H 8.500 8.500 8.396 0.104 RESID 64 (E): N 120.135 120.135 118.215 1.920 RESID 64 (E): HA 4.094 4.094 4.185 -0.091 RESID 64 (E): C 177.848 177.848 178.919 -1.071 RESID 64 (E): CA 59.757 59.757 59.416 0.341 RESID 64 (E): CB 29.113 29.113 29.629 -0.516 RESID 64 (E): H 8.412 8.412 8.387 0.025 RESID 65 (K): N 122.023 122.023 121.366 0.657 RESID 65 (K): HA 4.152 4.152 4.092 0.060 RESID 65 (K): C 179.601 179.601 179.004 0.597 RESID 65 (K): CA 60.118 60.118 59.639 0.479 RESID 65 (K): CB 32.320 32.320 32.413 -0.093 RESID 65 (K): H 7.853 7.853 8.004 -0.151 RESID 66 (L): N 118.739 118.739 119.317 -0.578 RESID 66 (L): HA 3.933 3.933 3.931 0.002 RESID 66 (L): C 177.920 177.920 179.101 -1.181 RESID 66 (L): CA 57.502 57.502 57.906 -0.404 RESID 66 (L): CB 42.380 42.380 41.590 0.790 RESID 66 (L): H 7.822 7.822 8.098 -0.276 RESID 67 (F): N 119.050 119.050 120.237 -1.187 RESID 67 (F): HA 5.195 5.195 4.255 0.940 RESID 67 (F): C 177.421 177.421 177.527 -0.106 RESID 67 (F): CA 59.933 59.933 60.805 -0.872 RESID 67 (F): CB 39.975 39.975 38.918 1.057 RESID 67 (F): H 8.075 8.075 8.456 -0.381 RESID 68 (N): N 118.041 118.041 117.396 0.645 RESID 68 (N): HA 4.249 4.249 4.361 -0.112 RESID 68 (N): C 178.777 178.777 177.566 1.211 RESID 68 (N): CA 57.058 57.058 56.531 0.527 RESID 68 (N): CB 38.491 38.491 38.591 -0.100 RESID 68 (N): H 8.505 8.505 8.562 -0.057 RESID 69 (Q): N 118.812 118.812 119.182 -0.370 RESID 69 (Q): HA 4.179 4.179 3.993 0.186 RESID 69 (Q): C 178.938 178.938 178.451 0.487 RESID 69 (Q): CA 58.889 58.889 59.155 -0.266 RESID 69 (Q): CB 28.552 28.552 28.708 -0.156 RESID 69 (Q): H 7.763 7.763 8.086 -0.323 RESID 70 (D): N 123.281 123.281 120.949 2.332 RESID 70 (D): HA 4.499 4.499 4.483 0.016 RESID 70 (D): C 180.101 180.101 178.988 1.113 RESID 70 (D): CA 57.042 57.042 57.395 -0.353 RESID 70 (D): CB 40.440 40.440 40.631 -0.191 RESID 70 (D): H 8.757 8.757 8.468 0.289 RESID 71 (V): N 125.532 125.532 120.709 4.823 RESID 71 (V): HA 3.596 3.596 3.422 0.174 RESID 71 (V): C 177.160 177.160 177.552 -0.392 RESID 71 (V): CA 68.009 68.009 66.714 1.295 RESID 71 (V): CB 31.583 31.583 31.209 0.374 RESID 71 (V): H 9.015 9.015 8.325 0.690 RESID 72 (D): N 119.221 119.221 119.973 -0.752 RESID 72 (D): HA 4.362 4.362 4.240 0.122 RESID 72 (D): C 178.561 178.561 178.181 0.380 RESID 72 (D): CA 57.323 57.323 57.302 0.021 RESID 72 (D): CB 41.083 41.083 40.083 1.000 RESID 72 (D): H 7.599 7.599 8.134 -0.535 RESID 73 (A): N 120.038 120.038 121.706 -1.668 RESID 73 (A): HA 3.999 3.999 4.032 -0.033 RESID 73 (A): C 180.491 180.491 179.558 0.933 RESID 73 (A): CA 55.086 55.086 55.061 0.025 RESID 73 (A): CB 18.522 18.522 18.212 0.310 RESID 73 (A): H 8.276 8.276 8.254 0.022 RESID 74 (A): N 123.435 123.435 121.718 1.717 RESID 74 (A): HA 4.163 4.163 3.952 0.211 RESID 74 (A): C 178.997 178.997 179.457 -0.460 RESID 74 (A): CA 54.827 54.827 54.905 -0.078 RESID 74 (A): CB 18.430 18.430 18.437 -0.007 RESID 74 (A): H 7.925 7.925 7.702 0.223 RESID 75 (V): N 118.091 118.091 119.057 -0.966 RESID 75 (V): HA 3.231 3.231 3.267 -0.036 RESID 75 (V): C 178.108 178.108 177.969 0.139 RESID 75 (V): CA 67.042 67.042 66.946 0.096 RESID 75 (V): CB 31.838 31.838 31.483 0.355 RESID 75 (V): H 8.141 8.141 7.886 0.255 RESID 76 (R): N 117.779 117.779 119.360 -1.581 RESID 76 (R): HA 3.801 3.801 3.892 -0.091 RESID 76 (R): C 178.816 178.816 178.915 -0.099 RESID 76 (R): CA 59.912 59.912 59.968 -0.056 RESID 76 (R): CB 30.226 30.226 29.821 0.405 RESID 76 (R): H 8.358 8.358 8.663 -0.305 RESID 77 (G): N 105.669 105.669 107.258 -1.589 RESID 77 (G): C 176.097 176.097 175.782 0.315 RESID 77 (G): CA 46.674 46.674 46.725 -0.051 RESID 77 (G): H 7.999 7.999 8.119 -0.120 RESID 78 (I): N 122.001 122.001 122.050 -0.049 RESID 78 (I): HA 3.643 3.643 3.698 -0.055 RESID 78 (I): C 177.194 177.194 178.272 -1.078 RESID 78 (I): CA 65.222 65.222 64.723 0.499 RESID 78 (I): CB 37.962 37.962 37.885 0.077 RESID 78 (I): H 7.579 7.579 7.744 -0.165 RESID 79 (L): N 115.459 115.459 117.798 -2.339 RESID 79 (L): HA 3.760 3.760 4.019 -0.259 RESID 79 (L): C 178.673 178.673 178.116 0.557 RESID 79 (L): CA 57.217 57.217 56.949 0.268 RESID 79 (L): CB 41.444 41.444 41.621 -0.177 RESID 79 (L): H 7.929 7.929 8.035 -0.106 RESID 80 (R): N 114.830 114.830 114.610 0.220 RESID 80 (R): HA 4.256 4.256 4.314 -0.058 RESID 80 (R): C 175.076 175.076 175.792 -0.716 RESID 80 (R): CA 56.029 56.029 56.148 -0.118 RESID 80 (R): CB 30.375 30.375 30.605 -0.230 RESID 80 (R): H 7.680 7.680 7.644 0.036 RESID 81 (N): N 120.935 120.935 118.734 2.201 RESID 81 (N): HA 4.759 4.759 4.798 -0.039 RESID 81 (N): C 174.612 174.612 175.222 -0.610 RESID 81 (N): CA 52.514 52.514 52.295 0.219 RESID 81 (N): CB 39.799 39.799 40.307 -0.508 RESID 81 (N): H 7.516 7.516 7.509 0.007 RESID 82 (A): N 128.007 128.007 129.608 -1.601 RESID 82 (A): HA 4.072 4.072 4.171 -0.099 RESID 82 (A): C 178.837 178.837 178.570 0.267 RESID 82 (A): CA 54.885 54.885 54.561 0.324 RESID 82 (A): CB 18.977 18.977 18.833 0.144 RESID 82 (A): H 8.784 8.784 8.974 -0.190 RESID 83 (K): N 114.232 114.232 117.392 -3.160 RESID 83 (K): HA 4.231 4.231 4.240 -0.009 RESID 83 (K): C 177.362 177.362 178.644 -1.282 RESID 83 (K): CA 57.565 57.565 58.556 -0.991 RESID 83 (K): CB 32.803 32.803 32.979 -0.176 RESID 83 (K): H 8.075 8.075 8.216 -0.141 RESID 84 (L): N 115.899 115.899 120.333 -4.434 RESID 84 (L): HA 4.179 4.179 4.194 -0.015 RESID 84 (L): C 178.322 178.322 178.265 0.057 RESID 84 (L): CA 56.631 56.631 57.236 -0.605 RESID 84 (L): CB 42.933 42.933 42.103 0.830 RESID 84 (L): H 7.422 7.422 8.467 -1.045 RESID 85 (K): N 120.723 120.723 120.632 0.091 RESID 85 (K): CA 62.536 62.536 62.012 0.524 RESID 85 (K): CB 29.963 29.963 30.496 -0.533 RESID 85 (K): H 8.407 8.407 8.402 0.005 RESID 86 (P): HA 4.461 4.461 4.328 0.133 RESID 86 (P): C 180.075 180.075 179.202 0.873 RESID 86 (P): CA 65.844 65.844 65.823 0.021 RESID 86 (P): CB 30.807 30.807 31.131 -0.324 RESID 87 (V): N 116.002 116.002 118.672 -2.670 RESID 87 (V): HA 3.790 3.790 3.763 0.027 RESID 87 (V): C 178.477 178.477 178.259 0.218 RESID 87 (V): CA 65.433 65.433 66.277 -0.844 RESID 87 (V): CB 31.496 31.496 31.775 -0.279 RESID 87 (V): H 6.903 6.903 7.285 -0.382 RESID 88 (Y): N 123.146 123.146 121.193 1.953 RESID 88 (Y): HA 3.937 3.937 4.132 -0.195 RESID 88 (Y): C 177.346 177.346 178.207 -0.861 RESID 88 (Y): CA 63.012 63.012 61.994 1.018 RESID 88 (Y): CB 39.695 39.695 38.424 1.271 RESID 88 (Y): H 8.454 8.454 8.698 -0.244 RESID 89 (D): N 117.059 117.059 117.615 -0.556 RESID 89 (D): HA 4.308 4.308 4.366 -0.058 RESID 89 (D): C 178.136 178.136 178.460 -0.324 RESID 89 (D): CA 56.625 56.625 57.304 -0.679 RESID 89 (D): CB 40.586 40.586 40.150 0.436 RESID 89 (D): H 9.057 9.057 8.935 0.122 RESID 90 (S): N 113.398 113.398 114.086 -0.688 RESID 90 (S): HA 4.435 4.435 4.345 0.090 RESID 90 (S): C 174.464 174.464 175.011 -0.547 RESID 90 (S): CA 59.549 59.549 59.572 -0.023 RESID 90 (S): CB 64.598 64.598 63.450 1.148 RESID 90 (S): H 7.385 7.385 7.646 -0.261 RESID 91 (L): N 123.580 123.580 123.699 -0.119 RESID 91 (L): HA 4.413 4.413 4.508 -0.095 RESID 91 (L): C 176.375 176.375 176.747 -0.372 RESID 91 (L): CA 55.070 55.070 53.996 1.073 RESID 91 (L): CB 42.810 42.810 43.152 -0.342 RESID 91 (L): H 7.477 7.477 7.360 0.117 RESID 92 (D): N 116.218 116.218 121.913 -5.695 RESID 92 (D): HA 4.566 4.566 4.477 0.089 RESID 92 (D): C 175.360 175.360 176.737 -1.377 RESID 92 (D): CA 52.587 52.587 53.974 -1.387 RESID 92 (D): CB 42.840 42.840 42.175 0.665 RESID 92 (D): H 7.440 7.440 8.448 -1.008 RESID 93 (A): N 119.801 119.801 122.085 -2.284 RESID 93 (A): HA 3.740 3.740 4.040 -0.300 RESID 93 (A): C 179.894 179.894 179.749 0.145 RESID 93 (A): CA 56.229 56.229 54.809 1.420 RESID 93 (A): CB 19.309 19.309 18.856 0.453 RESID 93 (A): H 8.682 8.682 8.536 0.146 RESID 94 (V): N 118.735 118.735 118.198 0.537 RESID 94 (V): HA 3.028 3.028 3.228 -0.200 RESID 94 (V): C 177.116 177.116 177.851 -0.735 RESID 94 (V): CA 65.718 65.718 65.773 -0.055 RESID 94 (V): CB 30.940 30.940 31.136 -0.195 RESID 94 (V): H 7.580 7.580 7.582 -0.002 RESID 95 (R): N 119.108 119.108 118.651 0.457 RESID 95 (R): HA 3.280 3.280 3.653 -0.373 RESID 95 (R): C 178.366 178.366 178.729 -0.363 RESID 95 (R): CA 60.414 60.414 59.397 1.017 RESID 95 (R): CB 30.423 30.423 29.972 0.451 RESID 95 (R): H 7.729 7.729 8.102 -0.373 RESID 96 (R): N 118.307 118.307 119.573 -1.266 RESID 96 (R): HA 3.654 3.654 3.968 -0.314 RESID 96 (R): C 177.841 177.841 178.398 -0.557 RESID 96 (R): CA 60.658 60.658 59.379 1.279 RESID 96 (R): CB 30.511 30.511 29.651 0.861 RESID 96 (R): H 8.638 8.638 8.391 0.247 RESID 97 (A): N 120.196 120.196 121.305 -1.109 RESID 97 (A): HA 3.987 3.987 4.005 -0.018 RESID 97 (A): C 178.768 178.768 178.973 -0.205 RESID 97 (A): CA 55.234 55.234 55.038 0.196 RESID 97 (A): CB 18.254 18.254 18.250 0.004 RESID 97 (A): H 7.019 7.019 7.441 -0.422 RESID 98 (A): N 119.143 119.143 121.051 -1.908 RESID 98 (A): HA 3.572 3.572 3.749 -0.177 RESID 98 (A): C 177.328 177.328 179.108 -1.780 RESID 98 (A): CA 55.437 55.437 54.519 0.918 RESID 98 (A): CB 15.893 15.893 17.506 -1.613 RESID 98 (A): H 7.097 7.097 7.203 -0.106 RESID 99 (A): N 119.971 119.971 121.776 -1.805 RESID 99 (A): HA 3.596 3.596 4.142 -0.546 RESID 99 (A): C 178.026 178.026 179.609 -1.583 RESID 99 (A): CA 55.384 55.384 55.222 0.162 RESID 99 (A): CB 18.417 18.417 18.551 -0.134 RESID 99 (A): H 7.665 7.665 7.696 -0.031 RESID 100 (I): N 116.372 116.372 117.693 -1.321 RESID 100 (I): HA 3.332 3.332 3.650 -0.318 RESID 100 (I): C 177.103 177.103 177.907 -0.804 RESID 100 (I): CA 64.658 64.658 65.210 -0.552 RESID 100 (I): CB 37.011 37.011 37.645 -0.634 RESID 100 (I): H 8.110 8.110 8.345 -0.235 RESID 101 (N): N 116.550 116.550 117.634 -1.084 RESID 101 (N): HA 3.887 3.887 4.532 -0.645 RESID 101 (N): C 177.350 177.350 177.139 0.211 RESID 101 (N): CA 57.096 57.096 55.482 1.614 RESID 101 (N): CB 38.922 38.922 38.672 0.251 RESID 101 (N): H 8.098 8.098 7.837 0.261 RESID 102 (M): N 114.177 114.177 117.335 -3.158 RESID 102 (M): HA 3.746 3.746 4.099 -0.353 RESID 102 (M): C 177.507 177.507 177.860 -0.353 RESID 102 (M): CA 60.473 60.473 57.832 2.641 RESID 102 (M): CB 33.218 33.218 32.383 0.835 RESID 102 (M): H 7.647 7.647 8.092 -0.445 RESID 103 (V): N 107.836 107.836 111.720 -3.884 RESID 103 (V): HA 4.198 4.198 3.901 0.297 RESID 103 (V): C 175.893 175.893 176.566 -0.673 RESID 103 (V): CA 60.939 60.939 63.345 -2.406 RESID 103 (V): CB 31.098 31.098 32.107 -1.009 RESID 103 (V): H 7.332 7.332 7.759 -0.427 RESID 104 (F): N 125.985 125.985 123.157 2.828 RESID 104 (F): HA 4.107 4.107 4.232 -0.125 RESID 104 (F): C 176.884 176.884 174.452 2.432 RESID 104 (F): CA 60.915 60.915 58.650 2.265 RESID 104 (F): CB 39.768 39.768 37.580 2.188 RESID 104 (F): H 7.978 7.978 7.337 0.641 RESID 105 (Q): N 120.302 120.302 121.417 -1.115 RESID 105 (Q): HA 3.510 3.510 3.727 -0.217 RESID 105 (Q): C 174.976 174.976 174.311 0.665 RESID 105 (Q): CA 57.730 57.730 56.517 1.212 RESID 105 (Q): CB 27.304 27.304 26.131 1.173 RESID 105 (Q): H 8.448 8.448 8.468 -0.020 RESID 106 (M): N 117.189 117.189 117.719 -0.530 RESID 106 (M): HA 4.184 4.184 4.088 0.096 RESID 106 (M): C 176.961 176.961 174.057 2.904 RESID 106 (M): CA 54.873 54.873 55.084 -0.211 RESID 106 (M): CB 30.057 30.057 34.548 -4.492 RESID 106 (M): H 8.987 8.987 7.998 0.989 RESID 107 (G): N 107.787 107.787 105.190 2.597 RESID 107 (G): C 174.999 174.999 173.825 1.174 RESID 107 (G): CA 46.219 46.219 44.243 1.976 RESID 107 (G): H 7.777 7.777 7.313 0.464 RESID 108 (E): N 123.604 123.604 122.605 0.999 RESID 108 (E): HA 3.984 3.984 4.064 -0.080 RESID 108 (E): C 179.574 179.574 178.001 1.573 RESID 108 (E): CA 59.944 59.944 59.563 0.381 RESID 108 (E): CB 29.939 29.939 29.891 0.048 RESID 108 (E): H 8.779 8.779 8.807 -0.028 RESID 109 (T): N 111.822 111.822 112.114 -0.292 RESID 109 (T): HA 4.176 4.176 4.262 -0.086 RESID 109 (T): C 178.459 178.459 176.862 1.597 RESID 109 (T): CA 65.535 65.535 65.507 0.028 RESID 109 (T): CB 67.945 67.945 68.360 -0.415 RESID 109 (T): H 8.576 8.576 8.232 0.344 RESID 110 (G): N 115.113 115.113 110.520 4.593 RESID 110 (G): C 175.653 175.653 176.280 -0.627 RESID 110 (G): CA 47.217 47.217 46.612 0.605 RESID 110 (G): H 8.521 8.521 8.188 0.333 RESID 111 (V): N 120.852 120.852 122.670 -1.818 RESID 111 (V): HA 3.521 3.521 3.755 -0.234 RESID 111 (V): C 179.689 179.689 177.738 1.951 RESID 111 (V): CA 67.054 67.054 66.187 0.867 RESID 111 (V): CB 31.832 31.832 31.736 0.096 RESID 111 (V): H 8.048 8.048 8.114 -0.066 RESID 112 (A): N 124.525 124.525 122.437 2.088 RESID 112 (A): HA 4.142 4.142 4.037 0.105 RESID 112 (A): C 179.412 179.412 179.266 0.146 RESID 112 (A): CA 55.423 55.423 55.164 0.259 RESID 112 (A): CB 18.258 18.258 18.146 0.112 RESID 112 (A): H 8.255 8.255 8.174 0.081 RESID 113 (A): N 120.490 120.490 121.024 -0.534 RESID 113 (A): HA 4.182 4.182 4.069 0.113 RESID 113 (A): C 179.965 179.965 178.941 1.024 RESID 113 (A): CA 54.970 54.970 54.923 0.047 RESID 113 (A): CB 18.063 18.063 18.587 -0.523 RESID 113 (A): H 7.861 7.861 7.985 -0.124 RESID 114 (F): N 120.157 120.157 118.311 1.846 RESID 114 (F): HA 4.057 4.057 4.198 -0.141 RESID 114 (F): C 177.765 177.765 178.040 -0.275 RESID 114 (F): CA 59.933 59.933 60.504 -0.571 RESID 114 (F): CB 39.124 39.124 38.955 0.169 RESID 114 (F): H 8.126 8.126 8.217 -0.091 RESID 115 (T): N 114.478 114.478 116.441 -1.963 RESID 115 (T): HA 3.470 3.470 3.812 -0.342 RESID 115 (T): C 176.924 176.924 176.692 0.232 RESID 115 (T): CA 67.000 67.000 67.082 -0.082 RESID 115 (T): CB 68.320 68.320 68.443 -0.123 RESID 115 (T): H 8.504 8.504 8.455 0.049 RESID 116 (N): N 119.632 119.632 118.537 1.095 RESID 116 (N): HA 4.500 4.500 4.638 -0.138 RESID 116 (N): C 176.009 176.009 175.905 0.104 RESID 116 (N): CA 57.243 57.243 54.745 2.498 RESID 116 (N): CB 38.600 38.600 38.215 0.385 RESID 116 (N): H 8.337 8.337 7.827 0.510 RESID 117 (S): N 112.765 112.765 113.584 -0.819 RESID 117 (S): HA 4.590 4.590 4.601 -0.011 RESID 117 (S): C 174.808 174.808 174.234 0.574 RESID 117 (S): CA 59.470 59.470 57.995 1.475 RESID 117 (S): CB 64.474 64.474 63.908 0.566 RESID 117 (S): H 7.424 7.424 7.418 0.006 RESID 118 (L): N 122.210 122.210 122.975 -0.765 RESID 118 (L): CB 39.650 39.650 39.462 0.188 RESID 118 (L): H 7.195 7.195 7.299 -0.104 RESID 119 (P): HA 4.282 4.282 4.145 0.137 RESID 119 (P): C 179.207 179.207 178.608 0.599 RESID 119 (P): CA 66.239 66.239 66.084 0.155 RESID 119 (P): CB 30.970 30.970 31.327 -0.357 RESID 120 (M): N 112.465 112.465 114.917 -2.452 RESID 120 (M): HA 4.005 4.005 4.182 -0.177 RESID 120 (M): C 178.137 178.137 178.313 -0.176 RESID 120 (M): CA 58.747 58.747 57.690 1.057 RESID 120 (M): CB 32.510 32.510 31.376 1.134 RESID 120 (M): H 7.126 7.126 7.942 -0.816 RESID 121 (L): N 118.534 118.534 119.924 -1.390 RESID 121 (L): HA 3.841 3.841 3.961 -0.120 RESID 121 (L): C 180.140 180.140 179.822 0.318 RESID 121 (L): CA 57.379 57.379 57.935 -0.556 RESID 121 (L): CB 42.137 42.137 41.274 0.863 RESID 121 (L): H 7.695 7.695 7.472 0.223 RESID 122 (Q): N 119.537 119.537 119.523 0.014 RESID 122 (Q): HA 3.862 3.862 4.029 -0.167 RESID 122 (Q): C 176.722 176.722 177.823 -1.101 RESID 122 (Q): CA 58.840 58.840 58.239 0.601 RESID 122 (Q): CB 28.791 28.791 28.796 -0.005 RESID 122 (Q): H 8.845 8.845 8.500 0.345 RESID 123 (Q): N 113.333 113.333 115.629 -2.296 RESID 123 (Q): HA 4.154 4.154 4.209 -0.055 RESID 123 (Q): C 174.075 174.075 175.074 -0.999 RESID 123 (Q): CA 55.009 55.009 55.562 -0.553 RESID 123 (Q): CB 29.733 29.733 28.893 0.840 RESID 123 (Q): H 6.862 6.862 7.550 -0.688 RESID 124 (K): N 114.431 114.431 114.532 -0.101 RESID 124 (K): HA 4.455 4.455 2.268 2.187 RESID 124 (K): C 174.727 174.727 175.157 -0.430 RESID 124 (K): CA 56.449 56.449 56.414 0.035 RESID 124 (K): CB 28.383 28.383 28.830 -0.447 RESID 124 (K): H 7.238 7.238 7.378 -0.140 RESID 125 (R): N 119.411 119.411 118.644 0.767 RESID 125 (R): HA 4.260 4.260 4.182 0.078 RESID 125 (R): C 177.251 177.251 176.339 0.912 RESID 125 (R): CA 53.573 53.573 54.549 -0.976 RESID 125 (R): CB 28.211 28.211 28.596 -0.385 RESID 125 (R): H 7.651 7.651 7.991 -0.340 RESID 126 (W): N 119.823 119.823 123.539 -3.716 RESID 126 (W): HA 4.322 4.322 4.262 0.060 RESID 126 (W): C 178.830 178.830 177.711 1.119 RESID 126 (W): CA 58.824 58.824 60.463 -1.639 RESID 126 (W): CB 31.461 31.461 29.307 2.154 RESID 126 (W): H 6.865 6.865 7.445 -0.580 RESID 127 (D): N 116.894 116.894 117.718 -0.824 RESID 127 (D): HA 4.400 4.400 4.413 -0.013 RESID 127 (D): C 178.748 178.748 178.543 0.205 RESID 127 (D): CA 57.685 57.685 57.992 -0.307 RESID 127 (D): CB 40.047 40.047 39.846 0.201 RESID 127 (D): H 8.598 8.598 8.865 -0.267 RESID 128 (E): N 120.788 120.788 120.335 0.453 RESID 128 (E): HA 3.974 3.974 4.028 -0.054 RESID 128 (E): C 180.057 180.057 178.246 1.811 RESID 128 (E): CA 59.526 59.526 59.090 0.436 RESID 128 (E): CB 29.871 29.871 28.762 1.109 RESID 128 (E): H 8.191 8.191 8.379 -0.188 RESID 129 (A): N 122.103 122.103 122.005 0.098 RESID 129 (A): HA 3.970 3.970 4.001 -0.031 RESID 129 (A): C 178.495 178.495 179.702 -1.207 RESID 129 (A): CA 55.043 55.043 55.107 -0.064 RESID 129 (A): CB 17.771 17.771 18.172 -0.401 RESID 129 (A): H 8.587 8.587 8.546 0.042 RESID 130 (A): N 119.336 119.336 121.235 -1.899 RESID 130 (A): HA 4.043 4.043 3.960 0.083 RESID 130 (A): C 179.804 179.804 179.658 0.146 RESID 130 (A): CA 55.818 55.818 55.194 0.624 RESID 130 (A): CB 18.896 18.896 18.490 0.406 RESID 130 (A): H 8.235 8.235 8.083 0.152 RESID 131 (V): N 118.685 118.685 118.627 0.058 RESID 131 (V): HA 3.579 3.579 3.443 0.136 RESID 131 (V): C 178.078 178.078 178.308 -0.230 RESID 131 (V): CA 66.319 66.319 66.698 -0.379 RESID 131 (V): CB 32.135 32.135 31.511 0.624 RESID 131 (V): H 7.697 7.697 8.210 -0.513 RESID 132 (N): N 118.648 118.648 117.969 0.679 RESID 132 (N): HA 4.261 4.261 4.486 -0.225 RESID 132 (N): C 178.965 178.965 178.071 0.894 RESID 132 (N): CA 57.172 57.172 55.733 1.439 RESID 132 (N): CB 39.798 39.798 38.206 1.592 RESID 132 (N): H 7.569 7.569 8.105 -0.536 RESID 133 (L): N 120.750 120.750 119.958 0.792 RESID 133 (L): HA 4.226 4.226 4.281 -0.055 RESID 133 (L): C 179.956 179.956 178.737 1.219 RESID 133 (L): CA 58.077 58.077 57.525 0.552 RESID 133 (L): CB 44.013 44.013 42.104 1.909 RESID 133 (L): H 8.903 8.903 8.311 0.592 RESID 134 (A): N 121.339 121.339 120.740 0.599 RESID 134 (A): HA 3.652 3.652 3.767 -0.115 RESID 134 (A): C 176.582 176.582 177.525 -0.943 RESID 134 (A): CA 53.195 53.195 53.947 -0.752 RESID 134 (A): CB 17.536 17.536 18.270 -0.734 RESID 134 (A): H 7.681 7.681 7.827 -0.146 RESID 135 (K): N 116.197 116.197 116.697 -0.500 RESID 135 (K): HA 4.370 4.370 4.279 0.091 RESID 135 (K): C 176.573 176.573 176.641 -0.068 RESID 135 (K): CA 55.564 55.564 55.713 -0.149 RESID 135 (K): CB 32.696 32.696 32.380 0.316 RESID 135 (K): H 7.168 7.168 7.701 -0.533 RESID 136 (S): N 115.115 115.115 115.176 -0.061 RESID 136 (S): HA 4.503 4.503 4.442 0.061 RESID 136 (S): C 174.968 174.968 175.421 -0.453 RESID 136 (S): CA 58.565 58.565 58.062 0.503 RESID 136 (S): CB 66.690 66.690 65.193 1.497 RESID 136 (S): H 7.546 7.546 7.722 -0.176 RESID 137 (R): N 122.827 122.827 121.251 1.576 RESID 137 (R): HA 4.197 4.197 4.274 -0.077 RESID 137 (R): C 178.570 178.570 178.754 -0.184 RESID 137 (R): CA 59.338 59.338 59.205 0.133 RESID 137 (R): CB 29.792 29.792 30.377 -0.585 RESID 137 (R): H 8.786 8.786 9.093 -0.307 RESID 138 (W): N 119.297 119.297 122.210 -2.913 RESID 138 (W): HA 4.078 4.078 4.450 -0.372 RESID 138 (W): C 176.101 176.101 177.122 -1.021 RESID 138 (W): CA 61.807 61.807 59.515 2.292 RESID 138 (W): CB 28.775 28.775 29.265 -0.490 RESID 138 (W): H 8.256 8.256 8.190 0.066 RESID 139 (Y): N 117.950 117.950 119.793 -1.843 RESID 139 (Y): HA 3.116 3.116 4.069 -0.953 RESID 139 (Y): C 175.615 175.615 176.479 -0.864 RESID 139 (Y): CA 60.801 60.801 61.658 -0.857 RESID 139 (Y): CB 38.816 38.816 38.139 0.677 RESID 139 (Y): H 7.786 7.786 7.864 -0.078 RESID 140 (N): N 111.511 111.511 115.720 -4.209 RESID 140 (N): HA 4.251 4.251 4.439 -0.188 RESID 140 (N): C 176.804 176.804 176.673 0.131 RESID 140 (N): CA 55.359 55.359 55.251 0.108 RESID 140 (N): CB 39.590 39.590 38.015 1.575 RESID 140 (N): H 7.115 7.115 7.874 -0.759 RESID 141 (Q): N 117.466 117.466 119.030 -1.564 RESID 141 (Q): HA 4.113 4.113 3.957 0.156 RESID 141 (Q): CA 57.729 57.729 57.379 0.350 RESID 141 (Q): CB 29.647 29.647 28.780 0.867 RESID 141 (Q): H 7.855 7.855 7.831 0.024 RESID 142 (T): N 110.630 110.630 109.342 1.288 RESID 142 (T): CA 56.326 56.326 58.843 -2.517 RESID 142 (T): CB 69.490 69.490 69.048 0.442 RESID 142 (T): H 6.964 6.964 7.427 -0.463 RESID 143 (P): HA 3.661 3.661 3.439 0.222 RESID 143 (P): C 178.494 178.494 177.918 0.576 RESID 143 (P): CA 65.612 65.612 65.148 0.464 RESID 143 (P): CB 31.872 31.872 31.541 0.331 RESID 144 (N): N 116.334 116.334 116.847 -0.513 RESID 144 (N): HA 4.315 4.315 4.335 -0.020 RESID 144 (N): C 177.341 177.341 177.305 0.036 RESID 144 (N): CA 56.668 56.668 56.228 0.440 RESID 144 (N): CB 37.666 37.666 37.677 -0.011 RESID 144 (N): H 7.971 7.971 8.496 -0.525 RESID 145 (R): N 121.642 121.642 121.070 0.572 RESID 145 (R): HA 3.930 3.930 4.026 -0.096 RESID 145 (R): C 177.087 177.087 178.155 -1.068 RESID 145 (R): CA 58.135 58.135 59.290 -1.155 RESID 145 (R): CB 31.455 31.455 30.311 1.145 RESID 145 (R): H 7.750 7.750 8.304 -0.554 RESID 146 (A): N 119.316 119.316 121.675 -2.359 RESID 146 (A): HA 3.858 3.858 4.134 -0.276 RESID 146 (A): C 179.664 179.664 179.037 0.627 RESID 146 (A): CA 55.541 55.541 55.639 -0.097 RESID 146 (A): CB 20.015 20.015 18.489 1.526 RESID 146 (A): H 8.429 8.429 8.595 -0.166 RESID 147 (K): N 116.714 116.714 118.976 -2.262 RESID 147 (K): HA 4.041 4.041 4.062 -0.021 RESID 147 (K): C 179.974 179.974 178.961 1.013 RESID 147 (K): CA 60.729 60.729 59.849 0.881 RESID 147 (K): CB 32.788 32.788 32.361 0.427 RESID 147 (K): H 8.253 8.253 8.105 0.148 RESID 148 (R): N 119.234 119.234 118.988 0.246 RESID 148 (R): HA 3.833 3.833 3.934 -0.101 RESID 148 (R): C 180.146 180.146 178.979 1.167 RESID 148 (R): CA 60.793 60.793 59.354 1.439 RESID 148 (R): CB 30.238 30.238 30.076 0.162 RESID 148 (R): H 7.279 7.279 7.742 -0.463 RESID 149 (V): N 125.307 125.307 120.516 4.791 RESID 149 (V): HA 3.457 3.457 3.741 -0.284 RESID 149 (V): C 178.460 178.460 178.250 0.210 RESID 149 (V): CA 68.168 68.168 66.634 1.534 RESID 149 (V): CB 32.455 32.455 31.910 0.545 RESID 149 (V): H 8.816 8.816 8.122 0.694 RESID 150 (I): N 121.097 121.097 120.919 0.178 RESID 150 (I): HA 3.886 3.886 3.919 -0.033 RESID 150 (I): C 178.378 178.378 178.153 0.225 RESID 150 (I): CA 67.368 67.368 65.850 1.518 RESID 150 (I): CB 37.699 37.699 37.862 -0.163 RESID 150 (I): H 9.547 9.547 8.849 0.698 RESID 151 (T): N 117.959 117.959 116.796 1.163 RESID 151 (T): HA 3.933 3.933 4.036 -0.103 RESID 151 (T): C 176.283 176.283 176.562 -0.279 RESID 151 (T): CA 67.403 67.403 67.649 -0.246 RESID 151 (T): CB 68.172 68.172 68.356 -0.185 RESID 151 (T): H 8.444 8.444 8.527 -0.083 RESID 152 (T): N 122.010 122.010 119.751 2.259 RESID 152 (T): HA 3.944 3.944 4.191 -0.247 RESID 152 (T): C 176.671 176.671 176.302 0.369 RESID 152 (T): CA 67.498 67.498 66.877 0.621 RESID 152 (T): H 7.964 7.964 7.769 0.195 RESID 153 (F): N 120.387 120.387 121.232 -0.845 RESID 153 (F): HA 3.953 3.953 4.107 -0.154 RESID 153 (F): C 178.321 178.321 177.382 0.939 RESID 153 (F): CA 62.709 62.709 61.745 0.964 RESID 153 (F): CB 39.340 39.340 38.425 0.916 RESID 153 (F): H 8.375 8.375 8.241 0.134 RESID 154 (R): N 118.015 118.015 119.650 -1.635 RESID 154 (R): HA 4.070 4.070 4.180 -0.110 RESID 154 (R): C 178.076 178.076 178.477 -0.401 RESID 154 (R): CA 60.362 60.362 59.902 0.460 RESID 154 (R): CB 31.546 31.546 30.546 1.000 RESID 154 (R): H 8.795 8.795 8.435 0.360 RESID 155 (T): N 104.622 104.622 108.862 -4.240 RESID 155 (T): HA 4.252 4.252 4.304 -0.052 RESID 155 (T): C 176.765 176.765 175.771 0.994 RESID 155 (T): CA 62.470 62.470 62.125 0.345 RESID 155 (T): CB 71.330 71.330 69.932 1.398 RESID 155 (T): H 8.169 8.169 7.911 0.258 RESID 156 (G): N 111.689 111.689 112.334 -0.645 RESID 156 (G): C 172.933 172.933 174.176 -1.243 RESID 156 (G): CA 46.167 46.167 45.927 0.240 RESID 156 (G): H 8.491 8.491 8.021 0.470 RESID 157 (T): N 108.301 108.301 110.526 -2.225 RESID 157 (T): HA 4.637 4.637 4.375 0.262 RESID 157 (T): C 174.086 174.086 173.021 1.065 RESID 157 (T): CA 58.748 58.748 59.404 -0.656 RESID 157 (T): CB 72.418 72.418 71.510 0.908 RESID 157 (T): H 7.603 7.603 7.259 0.344 RESID 158 (W): N 118.038 118.038 119.657 -1.619 RESID 158 (W): HA 5.064 5.064 4.927 0.137 RESID 158 (W): C 177.922 177.922 176.843 1.079 RESID 158 (W): CA 56.346 56.346 56.443 -0.097 RESID 158 (W): CB 29.779 29.779 29.354 0.425 RESID 158 (W): H 8.602 8.602 8.603 -0.001 RESID 159 (D): N 119.620 119.620 122.115 -2.495 RESID 159 (D): HA 4.193 4.193 4.459 -0.266 RESID 159 (D): C 177.407 177.407 178.075 -0.668 RESID 159 (D): CA 58.779 58.779 57.607 1.172 RESID 159 (D): CB 40.674 40.674 40.258 0.416 RESID 159 (D): H 7.909 7.909 7.811 0.098 RESID 160 (A): N 119.985 119.985 121.165 -1.180 RESID 160 (A): HA 4.201 4.201 4.180 0.021 RESID 160 (A): C 177.362 177.362 177.929 -0.567 RESID 160 (A): CA 53.729 53.729 53.660 0.069 RESID 160 (A): CB 18.618 18.618 18.535 0.083 RESID 160 (A): H 9.187 9.187 8.344 0.843 RESID 161 (Y): N 113.735 113.735 113.356 0.379 RESID 161 (Y): HA 4.247 4.247 4.635 -0.388 RESID 161 (Y): C 175.125 175.125 177.428 -2.303 RESID 161 (Y): CA 58.909 58.909 58.258 0.652 RESID 161 (Y): CB 39.856 39.856 39.441 0.415 RESID 161 (Y): H 8.061 8.061 8.017 0.044 RESID 162 (K): N 119.491 119.491 120.345 -0.854 RESID 162 (K): HA 4.149 4.149 4.229 -0.080 RESID 162 (K): C 176.030 176.030 177.872 -1.842 RESID 162 (K): CA 57.458 57.458 58.419 -0.961 RESID 162 (K): CB 29.128 29.128 32.210 -3.082 RESID 162 (K): H 7.262 7.262 7.669 -0.407 RESID 163 (N): N 117.131 117.131 115.962 1.169 RESID 163 (N): HA 4.590 4.590 4.680 -0.090 RESID 163 (N): C 173.691 173.691 175.322 -1.631 RESID 163 (N): CA 53.884 53.884 53.505 0.379 RESID 163 (N): CB 38.142 38.142 39.059 -0.917 RESID 163 (N): H 8.457 8.457 8.405 0.052 N HA C CA CB H RESID 3 (I): -3.070 0.199 -2.334 -1.365 0.265 0.321 RESID 4 (F): 3.190 -0.167 -0.988 -1.287 -0.232 -0.699 RESID 5 (E): -1.285 -0.131 -0.713 -0.523 0.950 -0.708 RESID 6 (M): -2.359 -0.487 -0.989 -0.281 1.898 -0.446 RESID 7 (L): -1.770 0.035 -0.152 0.149 0.569 -0.271 RESID 8 (R): 0.667 -0.294 1.247 1.912 0.266 0.024 RESID 9 (I): 2.260 -0.210 0.567 0.477 0.196 -0.342 RESID 10 (D): 0.424 -0.227 -0.452 1.394 0.750 0.011 RESID 11 (E): -0.654 0.082 0.718 0.022 -0.197 0.532 RESID 12 (G): 1.355 ----- -1.844 -0.306 ----- -0.400 RESID 13 (L): -3.912 -0.575 0.449 0.051 -0.763 -0.457 RESID 14 (R): 1.639 0.029 0.075 -0.618 0.384 -0.013 RESID 15 (L): 1.786 -0.040 -2.237 -0.298 -2.534 0.173 RESID 16 (K): -4.305 0.097 -0.680 -0.328 0.733 -0.194 RESID 17 (I): -5.406 -0.183 -1.665 0.479 1.106 -0.702 RESID 18 (Y): 2.041 -0.042 -0.831 0.310 0.602 0.248 RESID 19 (K): 1.662 -0.025 -0.408 0.095 0.344 -0.157 RESID 20 (D): 1.220 -0.172 -0.275 -0.404 -0.727 -0.330 RESID 21 (T): 0.865 -0.050 0.260 0.242 0.022 -0.787 RESID 22 (E): 1.186 -0.059 -0.865 0.140 0.118 -0.094 RESID 23 (G): 0.028 ----- -0.538 -0.098 ----- 0.006 RESID 24 (Y): 1.059 0.358 1.744 -1.230 -0.783 0.035 RESID 25 (Y): -0.807 0.043 -0.891 -0.220 2.009 -0.206 RESID 26 (T): 2.577 0.127 7.655 -0.268 0.031 0.295 RESID 27 (I): -0.218 0.031 -2.190 0.712 1.149 0.289 RESID 28 (G): -0.632 ----- 0.578 -0.074 ----- -0.246 RESID 29 (I): 8.208 0.413 0.058 -1.558 -0.846 1.500 RESID 30 (G): -4.263 ----- -1.084 1.129 ----- -0.271 RESID 31 (H): -4.364 -0.304 -1.084 1.737 -2.177 -0.127 RESID 32 (L): 3.535 0.094 0.797 0.413 -0.218 -0.784 RESID 33 (L): -0.753 0.075 -0.987 -0.255 0.354 0.282 RESID 34 (T): 0.496 0.098 -0.636 -1.084 -3.963 -0.111 RESID 35 (K): 2.490 0.268 -0.043 0.451 0.102 0.275 RESID 36 (S): 1.724 ----- ----- 0.743 0.272 0.866 RESID 37 (P): ----- 0.254 0.366 0.278 -1.291 ----- RESID 38 (S): 0.183 0.131 -0.899 -0.192 0.041 0.424 RESID 39 (L): 2.298 0.004 0.869 0.111 -0.364 0.123 RESID 40 (N): -0.673 -0.079 0.792 0.361 0.092 0.035 RESID 41 (A): 0.989 0.198 0.942 -0.060 -0.482 0.121 RESID 42 (A): -0.198 -0.125 -0.615 0.429 0.493 -0.286 RESID 43 (K): -0.830 -0.239 -1.409 0.943 0.289 0.126 RESID 44 (S): -1.185 0.090 1.287 0.368 0.169 -0.251 RESID 45 (E): -0.881 0.065 0.187 -0.573 0.021 0.107 RESID 46 (L): 0.522 -0.126 -1.017 -0.520 -0.046 -0.031 RESID 47 (D): 0.543 0.272 1.802 -0.099 -0.224 0.128 RESID 48 (K): 0.733 -0.060 -0.107 0.311 0.112 -0.184 RESID 49 (A): -0.680 -0.065 0.187 -0.082 -0.745 -0.043 RESID 50 (I): -1.142 0.030 -0.003 -1.947 -1.130 0.611 RESID 51 (G): -0.553 ----- -0.006 0.768 ----- -0.039 RESID 52 (R): -1.031 0.035 -1.002 0.265 -0.099 0.025 RESID 53 (N): -4.782 -0.251 0.496 0.327 -1.030 -0.445 RESID 54 (T): 1.568 -0.197 2.582 2.814 -0.017 0.268 RESID 55 (N): 1.591 -0.310 0.104 2.393 -0.066 1.085 RESID 56 (G): -5.213 ----- -0.831 0.017 ----- 0.852 RESID 57 (V): 1.427 -0.163 0.095 1.332 0.528 0.022 RESID 58 (I): -4.599 -0.247 0.159 0.725 -0.051 -0.512 RESID 59 (T): -3.398 -0.028 1.620 -0.283 1.147 -0.375 RESID 60 (K): -0.243 -0.118 -0.095 0.305 -0.251 0.280 RESID 61 (D): -0.873 -0.041 0.590 -0.170 0.344 -0.303 RESID 62 (E): 1.421 -0.177 0.080 -0.057 -0.108 -0.155 RESID 63 (A): -1.527 -0.066 0.951 -0.584 0.094 0.104 RESID 64 (E): 1.920 -0.091 -1.071 0.341 -0.516 0.025 RESID 65 (K): 0.657 0.060 0.597 0.479 -0.093 -0.151 RESID 66 (L): -0.578 0.002 -1.181 -0.404 0.790 -0.276 RESID 67 (F): -1.187 0.940 -0.106 -0.872 1.057 -0.381 RESID 68 (N): 0.645 -0.112 1.211 0.527 -0.100 -0.057 RESID 69 (Q): -0.370 0.186 0.487 -0.266 -0.156 -0.323 RESID 70 (D): 2.332 0.016 1.113 -0.353 -0.191 0.289 RESID 71 (V): 4.823 0.174 -0.392 1.295 0.374 0.690 RESID 72 (D): -0.752 0.122 0.380 0.021 1.000 -0.535 RESID 73 (A): -1.668 -0.033 0.933 0.025 0.310 0.022 RESID 74 (A): 1.717 0.211 -0.460 -0.078 -0.007 0.223 RESID 75 (V): -0.966 -0.036 0.139 0.096 0.355 0.255 RESID 76 (R): -1.581 -0.091 -0.099 -0.056 0.405 -0.305 RESID 77 (G): -1.589 ----- 0.315 -0.051 ----- -0.120 RESID 78 (I): -0.049 -0.055 -1.078 0.499 0.077 -0.165 RESID 79 (L): -2.339 -0.259 0.557 0.268 -0.177 -0.106 RESID 80 (R): 0.220 -0.058 -0.716 -0.118 -0.230 0.036 RESID 81 (N): 2.201 -0.039 -0.610 0.219 -0.508 0.007 RESID 82 (A): -1.601 -0.099 0.267 0.324 0.144 -0.190 RESID 83 (K): -3.160 -0.009 -1.282 -0.991 -0.176 -0.141 RESID 84 (L): -4.434 -0.015 0.057 -0.605 0.830 -1.045 RESID 85 (K): 0.091 ----- ----- 0.524 -0.533 0.005 RESID 86 (P): ----- 0.133 0.873 0.021 -0.324 ----- RESID 87 (V): -2.670 0.027 0.218 -0.844 -0.279 -0.382 RESID 88 (Y): 1.953 -0.195 -0.861 1.018 1.271 -0.244 RESID 89 (D): -0.556 -0.058 -0.324 -0.679 0.436 0.122 RESID 90 (S): -0.688 0.090 -0.547 -0.023 1.148 -0.261 RESID 91 (L): -0.119 -0.095 -0.372 1.073 -0.342 0.117 RESID 92 (D): -5.695 0.089 -1.377 -1.387 0.665 -1.008 RESID 93 (A): -2.284 -0.300 0.145 1.420 0.453 0.146 RESID 94 (V): 0.537 -0.200 -0.735 -0.055 -0.195 -0.002 RESID 95 (R): 0.457 -0.373 -0.363 1.017 0.451 -0.373 RESID 96 (R): -1.266 -0.314 -0.557 1.279 0.861 0.247 RESID 97 (A): -1.109 -0.018 -0.205 0.196 0.004 -0.422 RESID 98 (A): -1.908 -0.177 -1.780 0.918 -1.613 -0.106 RESID 99 (A): -1.805 -0.546 -1.583 0.162 -0.134 -0.031 RESID 100 (I): -1.321 -0.318 -0.804 -0.552 -0.634 -0.235 RESID 101 (N): -1.084 -0.645 0.211 1.614 0.251 0.261 RESID 102 (M): -3.158 -0.353 -0.353 2.641 0.835 -0.445 RESID 103 (V): -3.884 0.297 -0.673 -2.406 -1.009 -0.427 RESID 104 (F): 2.828 -0.125 2.432 2.265 2.188 0.641 RESID 105 (Q): -1.115 -0.217 0.665 1.212 1.173 -0.020 RESID 106 (M): -0.530 0.096 2.904 -0.211 -4.492 0.989 RESID 107 (G): 2.597 ----- 1.174 1.976 ----- 0.464 RESID 108 (E): 0.999 -0.080 1.573 0.381 0.048 -0.028 RESID 109 (T): -0.292 -0.086 1.597 0.028 -0.415 0.344 RESID 110 (G): 4.593 ----- -0.627 0.605 ----- 0.333 RESID 111 (V): -1.818 -0.234 1.951 0.867 0.096 -0.066 RESID 112 (A): 2.088 0.105 0.146 0.259 0.112 0.081 RESID 113 (A): -0.534 0.113 1.024 0.047 -0.523 -0.124 RESID 114 (F): 1.846 -0.141 -0.275 -0.571 0.169 -0.091 RESID 115 (T): -1.963 -0.342 0.232 -0.082 -0.123 0.049 RESID 116 (N): 1.095 -0.138 0.104 2.498 0.385 0.510 RESID 117 (S): -0.819 -0.011 0.574 1.475 0.566 0.006 RESID 118 (L): -0.765 ----- ----- ----- 0.188 -0.104 RESID 119 (P): ----- 0.137 0.599 0.155 -0.357 ----- RESID 120 (M): -2.452 -0.177 -0.176 1.057 1.134 -0.816 RESID 121 (L): -1.390 -0.120 0.318 -0.556 0.863 0.223 RESID 122 (Q): 0.014 -0.167 -1.101 0.601 -0.005 0.345 RESID 123 (Q): -2.296 -0.055 -0.999 -0.553 0.840 -0.688 RESID 124 (K): -0.101 2.187 -0.430 0.035 -0.447 -0.140 RESID 125 (R): 0.767 0.078 0.912 -0.976 -0.385 -0.340 RESID 126 (W): -3.716 0.060 1.119 -1.639 2.154 -0.580 RESID 127 (D): -0.824 -0.013 0.205 -0.307 0.201 -0.267 RESID 128 (E): 0.453 -0.054 1.811 0.436 1.109 -0.188 RESID 129 (A): 0.098 -0.031 -1.207 -0.064 -0.401 0.042 RESID 130 (A): -1.899 0.083 0.146 0.624 0.406 0.152 RESID 131 (V): 0.058 0.136 -0.230 -0.379 0.624 -0.513 RESID 132 (N): 0.679 -0.225 0.894 1.439 1.592 -0.536 RESID 133 (L): 0.792 -0.055 1.219 0.552 1.909 0.592 RESID 134 (A): 0.599 -0.115 -0.943 -0.752 -0.734 -0.146 RESID 135 (K): -0.500 0.091 -0.068 -0.149 0.316 -0.533 RESID 136 (S): -0.061 0.061 -0.453 0.503 1.497 -0.176 RESID 137 (R): 1.576 -0.077 -0.184 0.133 -0.585 -0.307 RESID 138 (W): -2.913 -0.372 -1.021 2.292 -0.490 0.066 RESID 139 (Y): -1.843 -0.953 -0.864 -0.857 0.677 -0.078 RESID 140 (N): -4.209 -0.188 0.131 0.108 1.575 -0.759 RESID 141 (Q): -1.564 0.156 ----- 0.350 0.867 0.024 RESID 142 (T): 1.288 ----- ----- -2.517 0.442 -0.463 RESID 143 (P): ----- 0.222 0.576 0.464 0.331 ----- RESID 144 (N): -0.513 -0.020 0.036 0.440 -0.011 -0.525 RESID 145 (R): 0.572 -0.096 -1.068 -1.155 1.145 -0.554 RESID 146 (A): -2.359 -0.276 0.627 -0.097 1.526 -0.166 RESID 147 (K): -2.262 -0.021 1.013 0.881 0.427 0.148 RESID 148 (R): 0.246 -0.101 1.167 1.439 0.162 -0.463 RESID 149 (V): 4.791 -0.284 0.210 1.534 0.545 0.694 RESID 150 (I): 0.178 -0.033 0.225 1.518 -0.163 0.698 RESID 151 (T): 1.163 -0.103 -0.279 -0.246 -0.185 -0.083 RESID 152 (T): 2.259 -0.247 0.369 0.621 ----- 0.195 RESID 153 (F): -0.845 -0.154 0.939 0.964 0.916 0.134 RESID 154 (R): -1.635 -0.110 -0.401 0.460 1.000 0.360 RESID 155 (T): -4.240 -0.052 0.994 0.345 1.398 0.258 RESID 156 (G): -0.645 ----- -1.243 0.240 ----- 0.470 RESID 157 (T): -2.225 0.262 1.065 -0.656 0.908 0.344 RESID 158 (W): -1.619 0.137 1.079 -0.097 0.425 -0.001 RESID 159 (D): -2.495 -0.266 -0.668 1.172 0.416 0.098 RESID 160 (A): -1.180 0.021 -0.567 0.069 0.083 0.843 RESID 161 (Y): 0.379 -0.388 -2.303 0.652 0.415 0.044 RESID 162 (K): -0.854 -0.080 -1.842 -0.961 -3.082 -0.407 RESID 163 (N): 1.169 -0.090 -1.631 0.379 -0.917 0.052 DATA CS_STAT_INFO N RMS: 2.196 ppm Count: 158 Average Difference: 0.415 +/- 2.163 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 167 Average Difference: 0.030 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 1.152 ppm Count: 157 Average Difference: -0.005 +/- 1.156 ppm DATA CS_STAT_INFO CA RMS: 0.914 ppm Count: 161 Average Difference: -0.197 +/- 0.896 ppm DATA CS_STAT_INFO CB RMS: 0.947 ppm Count: 151 Average Difference: -0.128 +/- 0.942 ppm DATA CS_STAT_INFO HN RMS: 0.408 ppm Count: 158 Average Difference: 0.043 +/- 0.407 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (N): N 115.826 115.826 119.802 -3.976 RESID 2 (N): HA 4.467 4.467 4.571 -0.104 RESID 2 (N): C 174.640 174.640 174.605 0.035 RESID 2 (N): CA 51.914 51.914 52.046 -0.132 RESID 2 (N): CB 40.244 40.244 40.047 0.197 RESID 2 (N): H 6.923 6.923 7.739 -0.816 RESID 3 (I): N 116.880 116.880 119.952 -3.072 RESID 3 (I): HA 4.077 4.077 3.879 0.198 RESID 3 (I): C 174.099 174.099 176.434 -2.335 RESID 3 (I): CA 61.631 61.631 62.991 -1.360 RESID 3 (I): CB 38.192 38.192 37.927 0.265 RESID 3 (I): H 8.815 8.815 8.495 0.320 RESID 4 (F): N 121.992 121.992 118.808 3.184 RESID 4 (F): HA 4.029 4.029 4.192 -0.163 RESID 4 (F): C 177.093 177.093 178.079 -0.986 RESID 4 (F): CA 61.008 61.008 62.297 -1.288 RESID 4 (F): CB 38.160 38.160 38.396 -0.236 RESID 4 (F): H 7.336 7.336 8.036 -0.700 RESID 5 (E): N 118.284 118.284 119.568 -1.284 RESID 5 (E): HA 3.781 3.781 3.910 -0.129 RESID 5 (E): C 178.340 178.340 179.042 -0.702 RESID 5 (E): CA 58.649 58.649 59.170 -0.521 RESID 5 (E): CB 30.356 30.356 29.408 0.948 RESID 5 (E): H 7.892 7.892 8.600 -0.708 RESID 6 (M): N 118.546 118.546 120.937 -2.391 RESID 6 (M): HA 3.314 3.314 3.792 -0.478 RESID 6 (M): C 177.078 177.078 178.055 -0.977 RESID 6 (M): CA 58.988 58.988 59.261 -0.273 RESID 6 (M): CB 34.498 34.498 32.592 1.907 RESID 6 (M): H 7.946 7.946 8.395 -0.449 RESID 7 (L): N 116.516 116.516 118.380 -1.864 RESID 7 (L): HA 3.968 3.968 3.932 0.036 RESID 7 (L): C 178.579 178.579 178.708 -0.129 RESID 7 (L): CA 57.605 57.605 57.485 0.120 RESID 7 (L): CB 41.894 41.894 41.368 0.526 RESID 7 (L): H 7.969 7.969 8.237 -0.268 RESID 8 (R): N 120.793 120.793 120.113 0.680 RESID 8 (R): HA 3.559 3.559 3.847 -0.288 RESID 8 (R): C 180.018 180.018 178.764 1.254 RESID 8 (R): CA 60.246 60.246 58.330 1.916 RESID 8 (R): CB 29.518 29.518 29.244 0.274 RESID 8 (R): H 8.161 8.161 8.131 0.030 RESID 9 (I): N 120.805 120.805 118.638 2.167 RESID 9 (I): HA 3.573 3.573 3.785 -0.212 RESID 9 (I): C 177.878 177.878 177.405 0.473 RESID 9 (I): CA 65.276 65.276 65.112 0.164 RESID 9 (I): CB 38.273 38.273 37.922 0.351 RESID 9 (I): H 7.628 7.628 7.957 -0.329 RESID 10 (D): N 118.172 118.172 118.097 0.075 RESID 10 (D): HA 4.406 4.406 4.657 -0.251 RESID 10 (D): C 178.041 178.041 178.249 -0.208 RESID 10 (D): CA 58.294 58.294 57.038 1.256 RESID 10 (D): CB 41.871 41.871 41.182 0.689 RESID 10 (D): H 7.999 7.999 7.954 0.045 RESID 11 (E): N 115.562 115.562 115.832 -0.270 RESID 11 (E): HA 4.641 4.641 4.563 0.078 RESID 11 (E): C 178.197 178.197 177.495 0.702 RESID 11 (E): CA 56.104 56.104 56.158 -0.054 RESID 11 (E): CB 31.095 31.095 31.300 -0.205 RESID 11 (E): H 8.855 8.855 8.291 0.564 RESID 12 (G): N 109.971 109.971 108.606 1.365 RESID 12 (G): C 170.049 170.049 171.887 -1.838 RESID 12 (G): CA 44.694 44.694 45.000 -0.306 RESID 12 (G): H 7.550 7.550 7.949 -0.399 RESID 13 (L): N 117.547 117.547 121.460 -3.913 RESID 13 (L): HA 4.458 4.458 5.032 -0.574 RESID 13 (L): C 175.566 175.566 175.116 0.450 RESID 13 (L): CA 54.572 54.572 54.519 0.053 RESID 13 (L): CB 43.867 43.867 44.629 -0.762 RESID 13 (L): H 7.755 7.755 8.211 -0.456 RESID 14 (R): N 126.722 126.722 125.082 1.640 RESID 14 (R): HA 4.685 4.685 4.655 0.030 RESID 14 (R): C 175.979 175.979 175.903 0.076 RESID 14 (R): CA 54.263 54.263 54.879 -0.616 RESID 14 (R): CB 32.818 32.818 32.433 0.385 RESID 14 (R): H 8.214 8.214 8.227 -0.013 RESID 15 (L): N 123.112 123.112 121.326 1.786 RESID 15 (L): HA 4.345 4.345 4.384 -0.039 RESID 15 (L): C 173.808 173.808 176.046 -2.238 RESID 15 (L): CA 54.773 54.773 55.070 -0.297 RESID 15 (L): CB 39.772 39.772 42.306 -2.534 RESID 15 (L): H 8.823 8.823 8.650 0.173 RESID 16 (K): N 115.048 115.048 119.353 -4.305 RESID 16 (K): HA 5.356 5.356 5.259 0.097 RESID 16 (K): C 176.072 176.072 176.753 -0.681 RESID 16 (K): CA 53.873 53.873 54.202 -0.329 RESID 16 (K): CB 35.961 35.961 35.228 0.733 RESID 16 (K): H 7.124 7.124 7.318 -0.194 RESID 17 (I): N 120.916 120.916 126.324 -5.408 RESID 17 (I): HA 4.108 4.108 4.294 -0.186 RESID 17 (I): C 174.826 174.826 176.492 -1.666 RESID 17 (I): CA 63.946 63.946 63.468 0.478 RESID 17 (I): CB 38.482 38.482 37.378 1.104 RESID 17 (I): H 7.555 7.555 8.258 -0.703 RESID 18 (Y): N 128.021 128.021 125.984 2.037 RESID 18 (Y): HA 5.076 5.076 5.118 -0.042 RESID 18 (Y): C 172.698 172.698 173.529 -0.831 RESID 18 (Y): CA 55.606 55.606 55.296 0.310 RESID 18 (Y): CB 41.514 41.514 40.912 0.602 RESID 18 (Y): H 9.340 9.340 9.095 0.245 RESID 19 (K): N 122.578 122.578 120.916 1.662 RESID 19 (K): HA 4.533 4.533 4.557 -0.024 RESID 19 (K): C 175.823 175.823 176.227 -0.404 RESID 19 (K): CA 55.106 55.106 55.009 0.097 RESID 19 (K): CB 34.220 34.220 33.874 0.346 RESID 19 (K): H 8.260 8.260 8.416 -0.156 RESID 20 (D): N 125.695 125.695 124.457 1.238 RESID 20 (D): HA 4.591 4.591 4.758 -0.167 RESID 20 (D): C 178.065 178.065 178.327 -0.262 RESID 20 (D): CA 52.784 52.784 53.187 -0.403 RESID 20 (D): CB 40.920 40.920 41.644 -0.724 RESID 20 (D): H 8.517 8.517 8.844 -0.327 RESID 21 (T): N 110.206 110.206 109.689 0.517 RESID 21 (T): HA 3.982 3.982 4.054 -0.072 RESID 21 (T): C 175.854 175.854 175.632 0.222 RESID 21 (T): CA 65.025 65.025 64.804 0.221 RESID 21 (T): CB 68.796 68.796 68.817 -0.021 RESID 21 (T): H 7.953 7.953 8.614 -0.661 RESID 22 (E): N 120.359 120.359 119.843 0.516 RESID 22 (E): HA 4.173 4.173 4.259 -0.086 RESID 22 (E): C 175.597 175.597 176.549 -0.952 RESID 22 (E): CA 56.298 56.298 55.573 0.725 RESID 22 (E): CB 30.353 30.353 29.338 1.015 RESID 22 (E): H 8.013 8.013 8.083 -0.070 RESID 23 (G): N 106.729 106.729 106.845 -0.116 RESID 23 (G): C 173.526 173.526 173.925 -0.399 RESID 23 (G): CA 44.966 44.966 45.118 -0.152 RESID 23 (G): H 7.841 7.841 7.869 -0.028 RESID 24 (Y): N 120.577 120.577 119.502 1.075 RESID 24 (Y): HA 4.875 4.875 4.518 0.357 RESID 24 (Y): C 177.535 177.535 175.793 1.742 RESID 24 (Y): CA 55.243 55.243 56.474 -1.230 RESID 24 (Y): CB 38.301 38.301 39.082 -0.781 RESID 24 (Y): H 8.116 8.116 8.073 0.043 RESID 25 (Y): N 122.385 122.385 123.187 -0.802 RESID 25 (Y): HA 4.935 4.935 4.894 0.041 RESID 25 (Y): C 175.310 175.310 176.211 -0.901 RESID 25 (Y): CA 59.794 59.794 60.015 -0.221 RESID 25 (Y): CB 39.893 39.893 37.883 2.010 RESID 25 (Y): H 8.679 8.679 8.886 -0.207 RESID 26 (T): N 120.628 120.628 118.043 2.585 RESID 26 (T): HA 5.179 5.179 5.065 0.114 RESID 26 (T): C 180.259 180.259 172.616 7.643 RESID 26 (T): CA 61.015 61.015 61.284 -0.269 RESID 26 (T): CB 72.424 72.424 72.395 0.029 RESID 26 (T): H 9.362 9.362 9.072 0.290 RESID 27 (I): N 120.468 120.468 120.680 -0.212 RESID 27 (I): HA 4.546 4.546 4.519 0.027 RESID 27 (I): C 172.440 172.440 174.639 -2.199 RESID 27 (I): CA 60.507 60.507 59.803 0.704 RESID 27 (I): CB 43.183 43.183 42.033 1.150 RESID 27 (I): H 8.814 8.814 8.537 0.277 RESID 28 (G): N 112.172 112.172 112.806 -0.634 RESID 28 (G): C 174.772 174.772 174.195 0.577 RESID 28 (G): CA 45.997 45.997 46.072 -0.075 RESID 28 (G): H 8.553 8.553 8.800 -0.247 RESID 29 (I): N 133.320 133.320 125.112 8.208 RESID 29 (I): HA 4.826 4.826 4.411 0.415 RESID 29 (I): C 176.677 176.677 176.619 0.058 RESID 29 (I): CA 59.212 59.212 60.768 -1.556 RESID 29 (I): CB 35.861 35.861 36.702 -0.841 RESID 29 (I): H 10.142 10.142 8.644 1.498 RESID 30 (G): N 108.192 108.192 112.439 -4.247 RESID 30 (G): C 173.131 173.131 174.226 -1.095 RESID 30 (G): CA 47.191 47.191 46.076 1.115 RESID 30 (G): H 8.121 8.121 8.393 -0.272 RESID 31 (H): N 115.740 115.740 120.095 -4.355 RESID 31 (H): HA 4.301 4.301 4.616 -0.315 RESID 31 (H): C 173.495 173.495 174.585 -1.090 RESID 31 (H): CA 56.674 56.674 54.955 1.720 RESID 31 (H): CB 27.571 27.571 29.781 -2.210 RESID 31 (H): H 8.266 8.266 8.411 -0.145 RESID 32 (L): N 132.140 132.140 128.583 3.557 RESID 32 (L): HA 4.089 4.089 4.006 0.083 RESID 32 (L): C 176.486 176.486 175.718 0.768 RESID 32 (L): CA 55.840 55.840 55.448 0.392 RESID 32 (L): CB 41.934 41.934 42.170 -0.236 RESID 32 (L): H 7.873 7.873 8.654 -0.781 RESID 33 (L): N 125.594 125.594 126.386 -0.792 RESID 33 (L): HA 4.436 4.436 4.383 0.053 RESID 33 (L): C 176.139 176.139 177.136 -0.997 RESID 33 (L): CA 55.682 55.682 55.940 -0.258 RESID 33 (L): CB 43.449 43.449 43.131 0.318 RESID 33 (L): H 9.060 9.060 8.789 0.271 RESID 34 (T): N 109.512 109.512 109.030 0.482 RESID 34 (T): HA 4.485 4.485 4.396 0.089 RESID 34 (T): C 171.666 171.666 172.312 -0.646 RESID 34 (T): CA 60.278 60.278 61.365 -1.087 RESID 34 (T): CB 67.479 67.479 71.440 -3.961 RESID 34 (T): H 7.266 7.266 7.387 -0.121 RESID 35 (K): N 125.041 125.041 122.590 2.451 RESID 35 (K): HA 4.294 4.294 4.047 0.247 RESID 35 (K): C 176.714 176.714 176.770 -0.056 RESID 35 (K): CA 56.355 56.355 55.926 0.429 RESID 35 (K): CB 32.386 32.386 32.299 0.087 RESID 35 (K): H 8.556 8.556 8.285 0.271 RESID 36 (S): N 119.417 119.417 117.712 1.705 RESID 36 (S): CA 57.016 57.016 56.334 0.682 RESID 36 (S): CB 64.053 64.053 63.776 0.277 RESID 36 (S): H 8.671 8.671 7.825 0.846 RESID 37 (P): HA 4.834 4.834 4.583 0.251 RESID 37 (P): C 177.182 177.182 176.800 0.382 RESID 37 (P): CA 63.717 63.717 63.431 0.286 RESID 37 (P): CB 30.652 30.652 31.943 -1.291 RESID 38 (S): N 116.310 116.310 116.078 0.232 RESID 38 (S): HA 4.703 4.703 4.571 0.132 RESID 38 (S): C 174.405 174.405 175.321 -0.916 RESID 38 (S): CA 56.494 56.494 56.691 -0.197 RESID 38 (S): CB 63.608 63.608 63.592 0.016 RESID 38 (S): H 8.189 8.189 7.741 0.448 RESID 39 (L): N 132.784 132.784 130.483 2.301 RESID 39 (L): HA 3.355 3.355 3.352 0.003 RESID 39 (L): C 178.441 178.441 177.569 0.872 RESID 39 (L): CA 57.258 57.258 57.144 0.114 RESID 39 (L): CB 41.485 41.485 41.849 -0.364 RESID 39 (L): H 8.916 8.916 8.793 0.123 RESID 40 (N): N 116.840 116.840 117.517 -0.677 RESID 40 (N): HA 4.263 4.263 4.342 -0.079 RESID 40 (N): C 178.226 178.226 177.437 0.789 RESID 40 (N): CA 56.338 56.338 55.978 0.360 RESID 40 (N): CB 37.723 37.723 37.632 0.091 RESID 40 (N): H 8.255 8.255 8.221 0.034 RESID 41 (A): N 123.964 123.964 122.978 0.986 RESID 41 (A): HA 4.194 4.194 3.998 0.196 RESID 41 (A): C 179.835 179.835 178.896 0.939 RESID 41 (A): CA 54.868 54.868 54.931 -0.063 RESID 41 (A): CB 17.872 17.872 18.356 -0.484 RESID 41 (A): H 7.710 7.710 7.598 0.112 RESID 42 (A): N 121.099 121.099 121.300 -0.201 RESID 42 (A): HA 3.750 3.750 3.879 -0.129 RESID 42 (A): C 178.838 178.838 179.456 -0.618 RESID 42 (A): CA 55.533 55.533 55.108 0.425 RESID 42 (A): CB 18.576 18.576 18.087 0.489 RESID 42 (A): H 7.571 7.571 7.860 -0.289 RESID 43 (K): N 117.308 117.308 118.143 -0.835 RESID 43 (K): HA 3.654 3.654 3.895 -0.241 RESID 43 (K): C 177.511 177.511 178.922 -1.411 RESID 43 (K): CA 60.659 60.659 59.716 0.943 RESID 43 (K): CB 32.427 32.427 32.140 0.287 RESID 43 (K): H 8.377 8.377 8.253 0.124 RESID 44 (S): N 114.066 114.066 115.253 -1.187 RESID 44 (S): HA 4.256 4.256 4.167 0.089 RESID 44 (S): C 177.894 177.894 176.609 1.285 RESID 44 (S): CA 61.764 61.764 61.395 0.369 RESID 44 (S): CB 62.722 62.722 62.554 0.168 RESID 44 (S): H 7.895 7.895 8.148 -0.253 RESID 45 (E): N 120.349 120.349 121.232 -0.883 RESID 45 (E): HA 4.107 4.107 4.045 0.062 RESID 45 (E): C 179.336 179.336 179.152 0.184 RESID 45 (E): CA 58.426 58.426 59.001 -0.575 RESID 45 (E): CB 29.348 29.348 29.332 0.016 RESID 45 (E): H 7.988 7.988 7.884 0.104 RESID 46 (L): N 122.887 122.887 122.366 0.521 RESID 46 (L): HA 3.938 3.938 4.063 -0.125 RESID 46 (L): C 177.291 177.291 178.306 -1.015 RESID 46 (L): CA 57.649 57.649 58.169 -0.520 RESID 46 (L): CB 41.616 41.616 41.663 -0.047 RESID 46 (L): H 8.286 8.286 8.318 -0.032 RESID 47 (D): N 120.418 120.418 119.879 0.539 RESID 47 (D): HA 4.760 4.760 4.488 0.272 RESID 47 (D): C 180.926 180.926 179.127 1.799 RESID 47 (D): CA 57.318 57.318 57.418 -0.100 RESID 47 (D): CB 40.029 40.029 40.252 -0.223 RESID 47 (D): H 8.553 8.553 8.426 0.127 RESID 48 (K): N 120.743 120.743 120.007 0.736 RESID 48 (K): HA 4.003 4.003 4.063 -0.060 RESID 48 (K): C 178.198 178.198 178.306 -0.108 RESID 48 (K): CA 59.181 59.181 58.870 0.311 RESID 48 (K): CB 32.704 32.704 32.593 0.111 RESID 48 (K): H 7.747 7.747 7.932 -0.185 RESID 49 (A): N 121.258 121.258 121.930 -0.672 RESID 49 (A): HA 4.156 4.156 4.220 -0.064 RESID 49 (A): C 179.386 179.386 179.197 0.189 RESID 49 (A): CA 54.472 54.472 54.553 -0.081 RESID 49 (A): CB 18.234 18.234 18.972 -0.738 RESID 49 (A): H 7.925 7.925 7.966 -0.041 RESID 50 (I): N 114.806 114.806 115.945 -1.139 RESID 50 (I): HA 4.078 4.078 4.047 0.031 RESID 50 (I): C 177.205 177.205 177.208 -0.003 RESID 50 (I): CA 59.102 59.102 61.043 -1.941 RESID 50 (I): CB 37.294 37.294 38.420 -1.126 RESID 50 (I): H 8.323 8.323 7.710 0.613 RESID 51 (G): N 109.238 109.238 109.790 -0.552 RESID 51 (G): C 173.771 173.771 173.777 -0.006 RESID 51 (G): CA 45.922 45.922 45.155 0.767 RESID 51 (G): H 8.340 8.340 8.379 -0.039 RESID 52 (R): N 115.526 115.526 116.556 -1.030 RESID 52 (R): HA 4.557 4.557 4.522 0.035 RESID 52 (R): C 172.391 172.391 173.393 -1.002 RESID 52 (R): CA 54.080 54.080 53.814 0.266 RESID 52 (R): CB 32.207 32.207 32.306 -0.099 RESID 52 (R): H 7.656 7.656 7.631 0.025 RESID 53 (N): N 115.684 115.684 120.463 -4.779 RESID 53 (N): HA 4.696 4.696 4.947 -0.251 RESID 53 (N): C 175.491 175.491 174.999 0.492 RESID 53 (N): CA 53.151 53.151 52.828 0.323 RESID 53 (N): CB 37.677 37.677 38.706 -1.029 RESID 53 (N): H 8.241 8.241 8.687 -0.446 RESID 54 (T): N 119.609 119.609 118.057 1.552 RESID 54 (T): HA 4.300 4.300 4.496 -0.196 RESID 54 (T): C 177.264 177.264 174.679 2.585 RESID 54 (T): CA 63.701 63.701 60.883 2.818 RESID 54 (T): CB 70.615 70.615 70.648 -0.033 RESID 54 (T): H 9.034 9.034 8.773 0.261 RESID 55 (N): N 120.027 120.027 118.457 1.570 RESID 55 (N): HA 4.384 4.384 4.693 -0.309 RESID 55 (N): C 175.774 175.774 175.681 0.093 RESID 55 (N): CA 54.426 54.426 52.041 2.385 RESID 55 (N): CB 38.645 38.645 38.724 -0.079 RESID 55 (N): H 9.426 9.426 8.340 1.086 RESID 56 (G): N 103.056 103.056 108.298 -5.242 RESID 56 (G): C 172.072 172.072 172.894 -0.822 RESID 56 (G): CA 46.186 46.186 46.171 0.015 RESID 56 (G): H 8.662 8.662 7.832 0.830 RESID 57 (V): N 119.999 119.999 118.576 1.423 RESID 57 (V): HA 5.129 5.129 5.291 -0.162 RESID 57 (V): C 174.971 174.971 174.879 0.092 RESID 57 (V): CA 61.021 61.021 59.689 1.332 RESID 57 (V): CB 35.171 35.171 34.643 0.528 RESID 57 (V): H 7.444 7.444 7.422 0.022 RESID 58 (I): N 116.746 116.746 121.357 -4.611 RESID 58 (I): HA 4.846 4.846 5.093 -0.247 RESID 58 (I): C 175.376 175.376 175.211 0.165 RESID 58 (I): CA 58.639 58.639 57.912 0.727 RESID 58 (I): CB 41.872 41.872 41.923 -0.051 RESID 58 (I): H 8.562 8.562 9.074 -0.512 RESID 59 (T): N 109.208 109.208 112.613 -3.405 RESID 59 (T): HA 4.632 4.632 4.660 -0.028 RESID 59 (T): C 176.431 176.431 174.813 1.618 RESID 59 (T): CA 59.899 59.899 60.185 -0.286 RESID 59 (T): CB 71.419 71.419 70.298 1.121 RESID 59 (T): H 8.682 8.682 9.056 -0.374 RESID 60 (K): N 121.442 121.442 121.693 -0.251 RESID 60 (K): HA 3.839 3.839 3.957 -0.118 RESID 60 (K): C 178.238 178.238 178.330 -0.092 RESID 60 (K): CA 60.763 60.763 60.463 0.300 RESID 60 (K): CB 32.016 32.016 32.265 -0.249 RESID 60 (K): H 9.097 9.097 8.818 0.279 RESID 61 (D): N 117.513 117.513 118.414 -0.901 RESID 61 (D): HA 4.367 4.367 4.408 -0.041 RESID 61 (D): C 179.613 179.613 179.025 0.588 RESID 61 (D): CA 57.355 57.355 57.522 -0.167 RESID 61 (D): CB 40.521 40.521 40.176 0.345 RESID 61 (D): H 8.234 8.234 8.531 -0.297 RESID 62 (E): N 121.613 121.613 120.194 1.419 RESID 62 (E): HA 3.889 3.889 4.066 -0.177 RESID 62 (E): C 178.900 178.900 178.825 0.075 RESID 62 (E): CA 59.050 59.050 59.112 -0.062 RESID 62 (E): CB 29.483 29.483 29.592 -0.109 RESID 62 (E): H 7.725 7.725 7.909 -0.184 RESID 63 (A): N 121.265 121.265 122.792 -1.527 RESID 63 (A): HA 3.884 3.884 3.950 -0.066 RESID 63 (A): C 180.712 180.712 179.762 0.950 RESID 63 (A): CA 55.102 55.102 55.687 -0.585 RESID 63 (A): CB 18.491 18.491 18.397 0.094 RESID 63 (A): H 8.500 8.500 8.396 0.104 RESID 64 (E): N 120.135 120.135 118.216 1.919 RESID 64 (E): HA 4.094 4.094 4.186 -0.092 RESID 64 (E): C 177.848 177.848 178.922 -1.074 RESID 64 (E): CA 59.757 59.757 59.417 0.340 RESID 64 (E): CB 29.113 29.113 29.630 -0.517 RESID 64 (E): H 8.412 8.412 8.387 0.025 RESID 65 (K): N 122.023 122.023 121.369 0.654 RESID 65 (K): HA 4.152 4.152 4.095 0.057 RESID 65 (K): C 179.601 179.601 179.009 0.592 RESID 65 (K): CA 60.118 60.118 59.642 0.476 RESID 65 (K): CB 32.320 32.320 32.415 -0.095 RESID 65 (K): H 7.853 7.853 8.006 -0.153 RESID 66 (L): N 118.739 118.739 119.322 -0.583 RESID 66 (L): HA 3.933 3.933 3.943 -0.010 RESID 66 (L): C 177.920 177.920 179.109 -1.189 RESID 66 (L): CA 57.502 57.502 57.916 -0.414 RESID 66 (L): CB 42.380 42.380 41.599 0.781 RESID 66 (L): H 7.822 7.822 8.101 -0.279 RESID 67 (F): N 119.050 119.050 120.245 -1.195 RESID 67 (F): HA 5.195 5.195 4.273 0.922 RESID 67 (F): C 177.421 177.421 177.539 -0.118 RESID 67 (F): CA 59.933 59.933 60.831 -0.898 RESID 67 (F): CB 39.975 39.975 38.925 1.050 RESID 67 (F): H 8.075 8.075 8.464 -0.389 RESID 68 (N): N 118.041 118.041 117.402 0.639 RESID 68 (N): HA 4.249 4.249 4.370 -0.121 RESID 68 (N): C 178.777 178.777 177.573 1.204 RESID 68 (N): CA 57.058 57.058 56.539 0.519 RESID 68 (N): CB 38.491 38.491 38.597 -0.106 RESID 68 (N): H 8.505 8.505 8.569 -0.064 RESID 69 (Q): N 118.812 118.812 119.190 -0.378 RESID 69 (Q): HA 4.179 4.179 3.997 0.182 RESID 69 (Q): C 178.938 178.938 178.456 0.482 RESID 69 (Q): CA 58.889 58.889 59.160 -0.271 RESID 69 (Q): CB 28.552 28.552 28.713 -0.161 RESID 69 (Q): H 7.763 7.763 8.093 -0.330 RESID 70 (D): N 123.281 123.281 120.952 2.329 RESID 70 (D): HA 4.499 4.499 4.470 0.029 RESID 70 (D): C 180.101 180.101 178.994 1.107 RESID 70 (D): CA 57.042 57.042 57.393 -0.351 RESID 70 (D): CB 40.440 40.440 40.622 -0.182 RESID 70 (D): H 8.757 8.757 8.476 0.281 RESID 71 (V): N 125.532 125.532 120.702 4.830 RESID 71 (V): HA 3.596 3.596 3.445 0.151 RESID 71 (V): C 177.160 177.160 177.548 -0.388 RESID 71 (V): CA 68.009 68.009 66.753 1.256 RESID 71 (V): CB 31.583 31.583 31.213 0.370 RESID 71 (V): H 9.015 9.015 8.337 0.678 RESID 72 (D): N 119.221 119.221 119.978 -0.757 RESID 72 (D): HA 4.362 4.362 4.242 0.120 RESID 72 (D): C 178.561 178.561 178.180 0.381 RESID 72 (D): CA 57.323 57.323 57.304 0.019 RESID 72 (D): CB 41.083 41.083 40.085 0.998 RESID 72 (D): H 7.599 7.599 8.140 -0.541 RESID 73 (A): N 120.038 120.038 121.703 -1.665 RESID 73 (A): HA 3.999 3.999 4.029 -0.030 RESID 73 (A): C 180.491 180.491 179.552 0.939 RESID 73 (A): CA 55.086 55.086 55.056 0.030 RESID 73 (A): CB 18.522 18.522 18.204 0.318 RESID 73 (A): H 8.276 8.276 8.252 0.024 RESID 74 (A): N 123.435 123.435 121.812 1.623 RESID 74 (A): HA 4.163 4.163 3.961 0.202 RESID 74 (A): C 178.997 178.997 179.513 -0.516 RESID 74 (A): CA 54.827 54.827 54.895 -0.068 RESID 74 (A): CB 18.430 18.430 18.436 -0.006 RESID 74 (A): H 7.925 7.925 7.710 0.215 RESID 75 (V): N 118.091 118.091 119.055 -0.964 RESID 75 (V): HA 3.231 3.231 3.262 -0.031 RESID 75 (V): C 178.108 178.108 177.967 0.141 RESID 75 (V): CA 67.042 67.042 66.942 0.100 RESID 75 (V): CB 31.838 31.838 31.482 0.356 RESID 75 (V): H 8.141 8.141 7.884 0.257 RESID 76 (R): N 117.779 117.779 119.359 -1.580 RESID 76 (R): HA 3.801 3.801 3.891 -0.090 RESID 76 (R): C 178.816 178.816 178.913 -0.097 RESID 76 (R): CA 59.912 59.912 59.965 -0.054 RESID 76 (R): CB 30.226 30.226 29.820 0.406 RESID 76 (R): H 8.358 8.358 8.661 -0.303 RESID 77 (G): N 105.669 105.669 107.254 -1.585 RESID 77 (G): C 176.097 176.097 175.778 0.319 RESID 77 (G): CA 46.674 46.674 46.722 -0.048 RESID 77 (G): H 7.999 7.999 8.115 -0.116 RESID 78 (I): N 122.001 122.001 122.046 -0.045 RESID 78 (I): HA 3.643 3.643 3.692 -0.049 RESID 78 (I): C 177.194 177.194 178.269 -1.075 RESID 78 (I): CA 65.222 65.222 64.719 0.503 RESID 78 (I): CB 37.962 37.962 37.877 0.085 RESID 78 (I): H 7.579 7.579 7.739 -0.160 RESID 79 (L): N 115.459 115.459 117.797 -2.338 RESID 79 (L): HA 3.760 3.760 4.020 -0.260 RESID 79 (L): C 178.673 178.673 178.115 0.558 RESID 79 (L): CA 57.217 57.217 56.949 0.268 RESID 79 (L): CB 41.444 41.444 41.623 -0.179 RESID 79 (L): H 7.929 7.929 8.034 -0.105 RESID 80 (R): N 114.830 114.830 114.609 0.221 RESID 80 (R): HA 4.256 4.256 4.313 -0.057 RESID 80 (R): C 175.076 175.076 175.791 -0.715 RESID 80 (R): CA 56.029 56.029 56.147 -0.117 RESID 80 (R): CB 30.375 30.375 30.604 -0.229 RESID 80 (R): H 7.680 7.680 7.643 0.037 RESID 81 (N): N 120.935 120.935 118.733 2.202 RESID 81 (N): HA 4.759 4.759 4.796 -0.037 RESID 81 (N): C 174.612 174.612 175.220 -0.608 RESID 81 (N): CA 52.514 52.514 52.293 0.221 RESID 81 (N): CB 39.799 39.799 40.304 -0.506 RESID 81 (N): H 7.516 7.516 7.507 0.009 RESID 82 (A): N 128.007 128.007 129.607 -1.600 RESID 82 (A): HA 4.072 4.072 4.169 -0.097 RESID 82 (A): C 178.837 178.837 178.567 0.270 RESID 82 (A): CA 54.885 54.885 54.559 0.326 RESID 82 (A): CB 18.977 18.977 18.832 0.145 RESID 82 (A): H 8.784 8.784 8.973 -0.189 RESID 83 (K): N 114.232 114.232 117.383 -3.151 RESID 83 (K): HA 4.231 4.231 4.236 -0.005 RESID 83 (K): C 177.362 177.362 178.638 -1.276 RESID 83 (K): CA 57.565 57.565 58.553 -0.988 RESID 83 (K): CB 32.803 32.803 32.975 -0.172 RESID 83 (K): H 8.075 8.075 8.213 -0.138 RESID 84 (L): N 115.899 115.899 120.330 -4.431 RESID 84 (L): HA 4.179 4.179 4.187 -0.008 RESID 84 (L): C 178.322 178.322 178.258 0.064 RESID 84 (L): CA 56.631 56.631 57.236 -0.605 RESID 84 (L): CB 42.933 42.933 42.100 0.833 RESID 84 (L): H 7.422 7.422 8.453 -1.031 RESID 85 (K): N 120.723 120.723 120.625 0.098 RESID 85 (K): CA 62.536 62.536 62.012 0.524 RESID 85 (K): CB 29.963 29.963 30.493 -0.530 RESID 85 (K): H 8.407 8.407 8.398 0.009 RESID 86 (P): HA 4.461 4.461 4.324 0.137 RESID 86 (P): C 180.075 180.075 179.205 0.870 RESID 86 (P): CA 65.844 65.844 65.819 0.025 RESID 86 (P): CB 30.807 30.807 31.130 -0.323 RESID 87 (V): N 116.002 116.002 118.709 -2.707 RESID 87 (V): HA 3.790 3.790 3.761 0.029 RESID 87 (V): C 178.477 178.477 178.287 0.190 RESID 87 (V): CA 65.433 65.433 66.309 -0.876 RESID 87 (V): CB 31.496 31.496 31.780 -0.284 RESID 87 (V): H 6.903 6.903 7.284 -0.381 RESID 88 (Y): N 123.146 123.146 121.282 1.864 RESID 88 (Y): HA 3.937 3.937 4.129 -0.192 RESID 88 (Y): C 177.346 177.346 178.180 -0.834 RESID 88 (Y): CA 63.012 63.012 61.983 1.029 RESID 88 (Y): CB 39.695 39.695 38.408 1.287 RESID 88 (Y): H 8.454 8.454 8.707 -0.253 RESID 89 (D): N 117.059 117.059 117.628 -0.569 RESID 89 (D): HA 4.308 4.308 4.358 -0.050 RESID 89 (D): C 178.136 178.136 178.452 -0.316 RESID 89 (D): CA 56.625 56.625 57.284 -0.659 RESID 89 (D): CB 40.586 40.586 40.150 0.436 RESID 89 (D): H 9.057 9.057 8.925 0.132 RESID 90 (S): N 113.398 113.398 114.101 -0.703 RESID 90 (S): HA 4.435 4.435 4.336 0.099 RESID 90 (S): C 174.464 174.464 175.019 -0.555 RESID 90 (S): CA 59.549 59.549 59.562 -0.013 RESID 90 (S): CB 64.598 64.598 63.443 1.155 RESID 90 (S): H 7.385 7.385 7.642 -0.257 RESID 91 (L): N 123.580 123.580 123.686 -0.106 RESID 91 (L): HA 4.413 4.413 4.507 -0.094 RESID 91 (L): C 176.375 176.375 176.789 -0.414 RESID 91 (L): CA 55.070 55.070 54.002 1.067 RESID 91 (L): CB 42.810 42.810 43.135 -0.325 RESID 91 (L): H 7.477 7.477 7.353 0.124 RESID 92 (D): N 116.218 116.218 122.038 -5.820 RESID 92 (D): HA 4.566 4.566 4.479 0.087 RESID 92 (D): C 175.360 175.360 176.712 -1.352 RESID 92 (D): CA 52.587 52.587 53.967 -1.380 RESID 92 (D): CB 42.840 42.840 42.143 0.697 RESID 92 (D): H 7.440 7.440 8.454 -1.014 RESID 93 (A): N 119.801 119.801 122.082 -2.281 RESID 93 (A): HA 3.740 3.740 4.043 -0.303 RESID 93 (A): C 179.894 179.894 179.750 0.144 RESID 93 (A): CA 56.229 56.229 54.814 1.415 RESID 93 (A): CB 19.309 19.309 18.859 0.450 RESID 93 (A): H 8.682 8.682 8.537 0.145 RESID 94 (V): N 118.735 118.735 118.184 0.551 RESID 94 (V): HA 3.028 3.028 3.232 -0.204 RESID 94 (V): C 177.116 177.116 177.855 -0.739 RESID 94 (V): CA 65.718 65.718 65.779 -0.061 RESID 94 (V): CB 30.940 30.940 31.137 -0.197 RESID 94 (V): H 7.580 7.580 7.584 -0.004 RESID 95 (R): N 119.108 119.108 118.652 0.456 RESID 95 (R): HA 3.280 3.280 3.675 -0.395 RESID 95 (R): C 178.366 178.366 178.747 -0.381 RESID 95 (R): CA 60.414 60.414 59.412 1.002 RESID 95 (R): CB 30.423 30.423 29.982 0.441 RESID 95 (R): H 7.729 7.729 8.087 -0.358 RESID 96 (R): N 118.307 118.307 119.588 -1.281 RESID 96 (R): HA 3.654 3.654 3.984 -0.330 RESID 96 (R): C 177.841 177.841 178.401 -0.560 RESID 96 (R): CA 60.658 60.658 59.398 1.260 RESID 96 (R): CB 30.511 30.511 29.694 0.817 RESID 96 (R): H 8.638 8.638 8.397 0.241 RESID 97 (A): N 120.196 120.196 121.313 -1.117 RESID 97 (A): HA 3.987 3.987 4.008 -0.021 RESID 97 (A): C 178.768 178.768 178.944 -0.176 RESID 97 (A): CA 55.234 55.234 55.081 0.153 RESID 97 (A): CB 18.254 18.254 18.241 0.012 RESID 97 (A): H 7.019 7.019 7.450 -0.431 RESID 98 (A): N 119.143 119.143 121.093 -1.950 RESID 98 (A): HA 3.572 3.572 3.736 -0.164 RESID 98 (A): C 177.328 177.328 179.125 -1.797 RESID 98 (A): CA 55.437 55.437 54.496 0.941 RESID 98 (A): CB 15.893 15.893 17.515 -1.622 RESID 98 (A): H 7.097 7.097 7.234 -0.137 RESID 99 (A): N 119.971 119.971 121.700 -1.729 RESID 99 (A): HA 3.596 3.596 4.150 -0.554 RESID 99 (A): C 178.026 178.026 179.654 -1.628 RESID 99 (A): CA 55.384 55.384 55.192 0.192 RESID 99 (A): CB 18.417 18.417 18.529 -0.112 RESID 99 (A): H 7.665 7.665 7.686 -0.021 RESID 100 (I): N 116.372 116.372 117.764 -1.392 RESID 100 (I): HA 3.332 3.332 3.734 -0.402 RESID 100 (I): C 177.103 177.103 177.375 -0.272 RESID 100 (I): CA 64.658 64.658 65.172 -0.515 RESID 100 (I): CB 37.011 37.011 37.842 -0.831 RESID 100 (I): H 8.110 8.110 8.227 -0.117 RESID 101 (N): N 116.550 116.550 116.909 -0.359 RESID 101 (N): HA 3.887 3.887 4.615 -0.728 RESID 101 (N): C 177.350 177.350 177.791 -0.441 RESID 101 (N): CA 57.096 57.096 55.232 1.864 RESID 101 (N): CB 38.922 38.922 38.935 -0.013 RESID 101 (N): H 8.098 8.098 7.887 0.211 RESID 102 (M): N 114.177 114.177 120.681 -6.504 RESID 102 (M): HA 3.746 3.746 4.065 -0.319 RESID 102 (M): C 177.507 177.507 176.563 0.944 RESID 102 (M): CA 60.473 60.473 57.399 3.074 RESID 102 (M): CB 33.218 33.218 32.627 0.591 RESID 102 (M): H 7.647 7.647 7.945 -0.298 RESID 103 (V): N 107.836 107.836 110.498 -2.662 RESID 103 (V): HA 4.198 4.198 4.162 0.036 RESID 103 (V): C 175.893 175.893 175.707 0.186 RESID 103 (V): CA 60.939 60.939 60.712 0.227 RESID 103 (V): CB 31.098 31.098 31.876 -0.778 RESID 103 (V): H 7.332 7.332 7.617 -0.285 RESID 104 (F): N 125.985 125.985 123.985 2.000 RESID 104 (F): HA 4.107 4.107 4.379 -0.272 RESID 104 (F): C 176.884 176.884 174.659 2.225 RESID 104 (F): CA 60.915 60.915 58.423 2.492 RESID 104 (F): CB 39.768 39.768 37.753 2.015 RESID 104 (F): H 7.978 7.978 7.416 0.562 RESID 105 (Q): N 120.302 120.302 120.156 0.146 RESID 105 (Q): HA 3.510 3.510 3.744 -0.234 RESID 105 (Q): C 174.976 174.976 175.134 -0.158 RESID 105 (Q): CA 57.730 57.730 56.449 1.281 RESID 105 (Q): CB 27.304 27.304 26.457 0.847 RESID 105 (Q): H 8.448 8.448 8.497 -0.049 RESID 106 (M): N 117.189 117.189 118.199 -1.010 RESID 106 (M): HA 4.184 4.184 3.992 0.192 RESID 106 (M): C 176.961 176.961 175.825 1.136 RESID 106 (M): CA 54.873 54.873 56.384 -1.511 RESID 106 (M): CB 30.057 30.057 32.963 -2.906 RESID 106 (M): H 8.987 8.987 8.144 0.843 RESID 107 (G): N 107.787 107.787 105.624 2.163 RESID 107 (G): C 174.999 174.999 174.163 0.836 RESID 107 (G): CA 46.219 46.219 44.192 2.027 RESID 107 (G): H 7.777 7.777 7.382 0.395 RESID 108 (E): N 123.604 123.604 121.133 2.471 RESID 108 (E): HA 3.984 3.984 4.003 -0.019 RESID 108 (E): C 179.574 179.574 178.335 1.239 RESID 108 (E): CA 59.944 59.944 59.562 0.382 RESID 108 (E): CB 29.939 29.939 29.714 0.225 RESID 108 (E): H 8.779 8.779 8.826 -0.047 RESID 109 (T): N 111.822 111.822 115.097 -3.275 RESID 109 (T): HA 4.176 4.176 4.146 0.030 RESID 109 (T): C 178.459 178.459 176.481 1.978 RESID 109 (T): CA 65.535 65.535 66.989 -1.454 RESID 109 (T): CB 67.945 67.945 68.206 -0.261 RESID 109 (T): H 8.576 8.576 8.332 0.244 RESID 110 (G): N 115.113 115.113 109.418 5.695 RESID 110 (G): C 175.653 175.653 175.923 -0.270 RESID 110 (G): CA 47.217 47.217 46.664 0.553 RESID 110 (G): H 8.521 8.521 8.273 0.248 RESID 111 (V): N 120.852 120.852 122.698 -1.846 RESID 111 (V): HA 3.521 3.521 3.711 -0.190 RESID 111 (V): C 179.689 179.689 177.802 1.887 RESID 111 (V): CA 67.054 67.054 66.115 0.939 RESID 111 (V): CB 31.832 31.832 31.644 0.188 RESID 111 (V): H 8.048 8.048 7.853 0.195 RESID 112 (A): N 124.525 124.525 122.825 1.700 RESID 112 (A): HA 4.142 4.142 3.990 0.152 RESID 112 (A): C 179.412 179.412 179.277 0.135 RESID 112 (A): CA 55.423 55.423 55.297 0.126 RESID 112 (A): CB 18.258 18.258 18.085 0.173 RESID 112 (A): H 8.255 8.255 8.351 -0.096 RESID 113 (A): N 120.490 120.490 120.893 -0.403 RESID 113 (A): HA 4.182 4.182 4.150 0.032 RESID 113 (A): C 179.965 179.965 179.359 0.606 RESID 113 (A): CA 54.970 54.970 54.734 0.236 RESID 113 (A): CB 18.063 18.063 18.472 -0.409 RESID 113 (A): H 7.861 7.861 7.695 0.166 RESID 114 (F): N 120.157 120.157 118.686 1.471 RESID 114 (F): HA 4.057 4.057 4.190 -0.133 RESID 114 (F): C 177.765 177.765 178.019 -0.254 RESID 114 (F): CA 59.933 59.933 60.441 -0.508 RESID 114 (F): CB 39.124 39.124 38.971 0.153 RESID 114 (F): H 8.126 8.126 8.206 -0.080 RESID 115 (T): N 114.478 114.478 116.306 -1.828 RESID 115 (T): HA 3.470 3.470 3.828 -0.358 RESID 115 (T): C 176.924 176.924 176.446 0.478 RESID 115 (T): CA 67.000 67.000 67.181 -0.181 RESID 115 (T): CB 68.320 68.320 68.356 -0.036 RESID 115 (T): H 8.504 8.504 8.447 0.057 RESID 116 (N): N 119.632 119.632 117.675 1.957 RESID 116 (N): HA 4.500 4.500 4.651 -0.151 RESID 116 (N): C 176.009 176.009 175.958 0.051 RESID 116 (N): CA 57.243 57.243 54.763 2.480 RESID 116 (N): CB 38.600 38.600 37.892 0.708 RESID 116 (N): H 8.337 8.337 7.718 0.619 RESID 117 (S): N 112.765 112.765 113.799 -1.034 RESID 117 (S): HA 4.590 4.590 4.590 0.000 RESID 117 (S): C 174.808 174.808 174.256 0.552 RESID 117 (S): CA 59.470 59.470 58.199 1.271 RESID 117 (S): CB 64.474 64.474 63.921 0.553 RESID 117 (S): H 7.424 7.424 7.654 -0.230 RESID 118 (L): N 122.210 122.210 122.910 -0.700 RESID 118 (L): CB 39.650 39.650 39.429 0.221 RESID 118 (L): H 7.195 7.195 7.174 0.021 RESID 119 (P): HA 4.282 4.282 4.154 0.128 RESID 119 (P): C 179.207 179.207 178.622 0.585 RESID 119 (P): CA 66.239 66.239 65.962 0.277 RESID 119 (P): CB 30.970 30.970 31.355 -0.386 RESID 120 (M): N 112.465 112.465 115.287 -2.822 RESID 120 (M): HA 4.005 4.005 4.156 -0.151 RESID 120 (M): C 178.137 178.137 178.390 -0.253 RESID 120 (M): CA 58.747 58.747 57.794 0.953 RESID 120 (M): CB 32.510 32.510 31.396 1.114 RESID 120 (M): H 7.126 7.126 7.838 -0.712 RESID 121 (L): N 118.534 118.534 119.553 -1.019 RESID 121 (L): HA 3.841 3.841 3.933 -0.092 RESID 121 (L): C 180.140 180.140 179.770 0.370 RESID 121 (L): CA 57.379 57.379 57.931 -0.552 RESID 121 (L): CB 42.137 42.137 41.235 0.902 RESID 121 (L): H 7.695 7.695 7.609 0.086 RESID 122 (Q): N 119.537 119.537 119.356 0.181 RESID 122 (Q): HA 3.862 3.862 4.021 -0.159 RESID 122 (Q): C 176.722 176.722 177.850 -1.128 RESID 122 (Q): CA 58.840 58.840 58.226 0.614 RESID 122 (Q): CB 28.791 28.791 28.763 0.028 RESID 122 (Q): H 8.845 8.845 8.275 0.570 RESID 123 (Q): N 113.333 113.333 115.660 -2.327 RESID 123 (Q): HA 4.154 4.154 4.205 -0.051 RESID 123 (Q): C 174.075 174.075 175.122 -1.047 RESID 123 (Q): CA 55.009 55.009 55.567 -0.558 RESID 123 (Q): CB 29.733 29.733 28.883 0.850 RESID 123 (Q): H 6.862 6.862 7.525 -0.663 RESID 124 (K): N 114.431 114.431 114.497 -0.066 RESID 124 (K): HA 4.455 4.455 2.259 2.196 RESID 124 (K): C 174.727 174.727 175.150 -0.423 RESID 124 (K): CA 56.449 56.449 56.419 0.030 RESID 124 (K): CB 28.383 28.383 28.799 -0.416 RESID 124 (K): H 7.238 7.238 7.454 -0.216 RESID 125 (R): N 119.411 119.411 118.619 0.792 RESID 125 (R): HA 4.260 4.260 4.178 0.082 RESID 125 (R): C 177.251 177.251 176.361 0.890 RESID 125 (R): CA 53.573 53.573 54.506 -0.933 RESID 125 (R): CB 28.211 28.211 28.572 -0.360 RESID 125 (R): H 7.651 7.651 7.674 -0.023 RESID 126 (W): N 119.823 119.823 123.548 -3.725 RESID 126 (W): HA 4.322 4.322 4.257 0.065 RESID 126 (W): C 178.830 178.830 177.717 1.113 RESID 126 (W): CA 58.824 58.824 60.463 -1.639 RESID 126 (W): CB 31.461 31.461 29.300 2.161 RESID 126 (W): H 6.865 6.865 7.441 -0.576 RESID 127 (D): N 116.894 116.894 117.861 -0.967 RESID 127 (D): HA 4.400 4.400 4.413 -0.013 RESID 127 (D): C 178.748 178.748 178.560 0.188 RESID 127 (D): CA 57.685 57.685 57.987 -0.302 RESID 127 (D): CB 40.047 40.047 39.842 0.205 RESID 127 (D): H 8.598 8.598 8.843 -0.245 RESID 128 (E): N 120.788 120.788 120.322 0.466 RESID 128 (E): HA 3.974 3.974 4.078 -0.104 RESID 128 (E): C 180.057 180.057 178.424 1.633 RESID 128 (E): CA 59.526 59.526 58.993 0.533 RESID 128 (E): CB 29.871 29.871 28.920 0.951 RESID 128 (E): H 8.191 8.191 8.258 -0.067 RESID 129 (A): N 122.103 122.103 121.982 0.121 RESID 129 (A): HA 3.970 3.970 4.000 -0.030 RESID 129 (A): C 178.495 178.495 179.694 -1.199 RESID 129 (A): CA 55.043 55.043 55.100 -0.057 RESID 129 (A): CB 17.771 17.771 18.175 -0.404 RESID 129 (A): H 8.587 8.587 8.534 0.053 RESID 130 (A): N 119.336 119.336 121.198 -1.862 RESID 130 (A): HA 4.043 4.043 3.954 0.089 RESID 130 (A): C 179.804 179.804 179.648 0.156 RESID 130 (A): CA 55.818 55.818 55.163 0.655 RESID 130 (A): CB 18.896 18.896 18.486 0.410 RESID 130 (A): H 8.235 8.235 8.052 0.183 RESID 131 (V): N 118.685 118.685 118.601 0.084 RESID 131 (V): HA 3.579 3.579 3.425 0.154 RESID 131 (V): C 178.078 178.078 178.266 -0.188 RESID 131 (V): CA 66.319 66.319 66.662 -0.343 RESID 131 (V): CB 32.135 32.135 31.460 0.675 RESID 131 (V): H 7.697 7.697 8.139 -0.442 RESID 132 (N): N 118.648 118.648 117.984 0.664 RESID 132 (N): HA 4.261 4.261 4.459 -0.198 RESID 132 (N): C 178.965 178.965 178.581 0.384 RESID 132 (N): CA 57.172 57.172 56.229 0.943 RESID 132 (N): CB 39.798 39.798 38.446 1.352 RESID 132 (N): H 7.569 7.569 8.069 -0.500 RESID 133 (L): N 120.750 120.750 120.752 -0.002 RESID 133 (L): HA 4.226 4.226 4.262 -0.036 RESID 133 (L): C 179.956 179.956 178.790 1.166 RESID 133 (L): CA 58.077 58.077 57.568 0.509 RESID 133 (L): CB 44.013 44.013 41.939 2.074 RESID 133 (L): H 8.903 8.903 8.220 0.683 RESID 134 (A): N 121.339 121.339 118.660 2.679 RESID 134 (A): HA 3.652 3.652 3.551 0.101 RESID 134 (A): C 176.582 176.582 177.197 -0.615 RESID 134 (A): CA 53.195 53.195 53.356 -0.161 RESID 134 (A): CB 17.536 17.536 18.119 -0.583 RESID 134 (A): H 7.681 7.681 7.394 0.287 RESID 135 (K): N 116.197 116.197 117.079 -0.882 RESID 135 (K): HA 4.370 4.370 4.237 0.133 RESID 135 (K): C 176.573 176.573 176.964 -0.391 RESID 135 (K): CA 55.564 55.564 56.047 -0.483 RESID 135 (K): CB 32.696 32.696 32.529 0.167 RESID 135 (K): H 7.168 7.168 7.436 -0.268 RESID 136 (S): N 115.115 115.115 114.614 0.501 RESID 136 (S): HA 4.503 4.503 4.521 -0.018 RESID 136 (S): C 174.968 174.968 175.294 -0.326 RESID 136 (S): CA 58.565 58.565 57.477 1.088 RESID 136 (S): CB 66.690 66.690 65.580 1.110 RESID 136 (S): H 7.546 7.546 7.751 -0.205 RESID 137 (R): N 122.827 122.827 122.661 0.166 RESID 137 (R): HA 4.197 4.197 4.169 0.028 RESID 137 (R): C 178.570 178.570 178.258 0.312 RESID 137 (R): CA 59.338 59.338 59.482 -0.144 RESID 137 (R): CB 29.792 29.792 30.337 -0.545 RESID 137 (R): H 8.786 8.786 9.048 -0.262 RESID 138 (W): N 119.297 119.297 121.307 -2.010 RESID 138 (W): HA 4.078 4.078 4.438 -0.360 RESID 138 (W): C 176.101 176.101 177.129 -1.028 RESID 138 (W): CA 61.807 61.807 60.167 1.640 RESID 138 (W): CB 28.775 28.775 28.925 -0.150 RESID 138 (W): H 8.256 8.256 8.164 0.092 RESID 139 (Y): N 117.950 117.950 118.622 -0.672 RESID 139 (Y): HA 3.116 3.116 4.189 -1.073 RESID 139 (Y): C 175.615 175.615 176.457 -0.842 RESID 139 (Y): CA 60.801 60.801 61.234 -0.433 RESID 139 (Y): CB 38.816 38.816 38.319 0.497 RESID 139 (Y): H 7.786 7.786 7.980 -0.194 RESID 140 (N): N 111.511 111.511 116.400 -4.889 RESID 140 (N): HA 4.251 4.251 4.520 -0.269 RESID 140 (N): C 176.804 176.804 176.857 -0.053 RESID 140 (N): CA 55.359 55.359 55.050 0.309 RESID 140 (N): CB 39.590 39.590 38.391 1.200 RESID 140 (N): H 7.115 7.115 7.985 -0.870 RESID 141 (Q): N 117.466 117.466 117.167 0.299 RESID 141 (Q): HA 4.113 4.113 4.271 -0.158 RESID 141 (Q): CA 57.729 57.729 56.873 0.856 RESID 141 (Q): CB 29.647 29.647 29.806 -0.159 RESID 141 (Q): H 7.855 7.855 7.580 0.275 RESID 142 (T): N 110.630 110.630 110.448 0.182 RESID 142 (T): CA 56.326 56.326 59.258 -2.932 RESID 142 (T): CB 69.490 69.490 69.440 0.050 RESID 142 (T): H 6.964 6.964 7.852 -0.888 RESID 143 (P): HA 3.661 3.661 3.525 0.136 RESID 143 (P): C 178.494 178.494 177.753 0.741 RESID 143 (P): CA 65.612 65.612 64.998 0.614 RESID 143 (P): CB 31.872 31.872 31.452 0.420 RESID 144 (N): N 116.334 116.334 117.181 -0.847 RESID 144 (N): HA 4.315 4.315 4.341 -0.026 RESID 144 (N): C 177.341 177.341 176.998 0.343 RESID 144 (N): CA 56.668 56.668 56.348 0.320 RESID 144 (N): CB 37.666 37.666 37.556 0.111 RESID 144 (N): H 7.971 7.971 8.459 -0.488 RESID 145 (R): N 121.642 121.642 121.479 0.163 RESID 145 (R): HA 3.930 3.930 4.148 -0.218 RESID 145 (R): C 177.087 177.087 177.922 -0.835 RESID 145 (R): CA 58.135 58.135 59.367 -1.232 RESID 145 (R): CB 31.455 31.455 30.095 1.360 RESID 145 (R): H 7.750 7.750 8.133 -0.383 RESID 146 (A): N 119.316 119.316 122.000 -2.684 RESID 146 (A): HA 3.858 3.858 4.292 -0.434 RESID 146 (A): C 179.664 179.664 178.879 0.785 RESID 146 (A): CA 55.541 55.541 55.409 0.132 RESID 146 (A): CB 20.015 20.015 18.699 1.316 RESID 146 (A): H 8.429 8.429 8.207 0.222 RESID 147 (K): N 116.714 116.714 119.439 -2.725 RESID 147 (K): HA 4.041 4.041 4.084 -0.043 RESID 147 (K): C 179.974 179.974 178.940 1.034 RESID 147 (K): CA 60.729 60.729 59.903 0.826 RESID 147 (K): CB 32.788 32.788 32.343 0.445 RESID 147 (K): H 8.253 8.253 8.156 0.097 RESID 148 (R): N 119.234 119.234 118.719 0.515 RESID 148 (R): HA 3.833 3.833 3.942 -0.109 RESID 148 (R): C 180.146 180.146 178.958 1.188 RESID 148 (R): CA 60.793 60.793 59.344 1.449 RESID 148 (R): CB 30.238 30.238 30.059 0.179 RESID 148 (R): H 7.279 7.279 7.795 -0.516 RESID 149 (V): N 125.307 125.307 120.450 4.857 RESID 149 (V): HA 3.457 3.457 3.737 -0.280 RESID 149 (V): C 178.460 178.460 178.242 0.218 RESID 149 (V): CA 68.168 68.168 66.505 1.663 RESID 149 (V): CB 32.455 32.455 31.902 0.553 RESID 149 (V): H 8.816 8.816 7.582 1.234 RESID 150 (I): N 121.097 121.097 120.913 0.184 RESID 150 (I): HA 3.886 3.886 3.904 -0.018 RESID 150 (I): C 178.378 178.378 178.145 0.233 RESID 150 (I): CA 67.368 67.368 65.839 1.529 RESID 150 (I): CB 37.699 37.699 37.848 -0.149 RESID 150 (I): H 9.547 9.547 8.864 0.683 RESID 151 (T): N 117.959 117.959 116.792 1.167 RESID 151 (T): HA 3.933 3.933 4.033 -0.100 RESID 151 (T): C 176.283 176.283 176.557 -0.274 RESID 151 (T): CA 67.403 67.403 67.645 -0.242 RESID 151 (T): CB 68.172 68.172 68.354 -0.182 RESID 151 (T): H 8.444 8.444 8.524 -0.080 RESID 152 (T): N 122.010 122.010 119.743 2.267 RESID 152 (T): HA 3.944 3.944 4.191 -0.247 RESID 152 (T): C 176.671 176.671 176.303 0.368 RESID 152 (T): CA 67.498 67.498 66.870 0.628 RESID 152 (T): H 7.964 7.964 7.762 0.202 RESID 153 (F): N 120.387 120.387 121.251 -0.864 RESID 153 (F): HA 3.953 3.953 4.108 -0.155 RESID 153 (F): C 178.321 178.321 177.427 0.894 RESID 153 (F): CA 62.709 62.709 61.600 1.109 RESID 153 (F): CB 39.340 39.340 38.380 0.960 RESID 153 (F): H 8.375 8.375 8.232 0.143 RESID 154 (R): N 118.015 118.015 119.608 -1.593 RESID 154 (R): HA 4.070 4.070 4.181 -0.111 RESID 154 (R): C 178.076 178.076 178.505 -0.429 RESID 154 (R): CA 60.362 60.362 59.924 0.438 RESID 154 (R): CB 31.546 31.546 30.580 0.966 RESID 154 (R): H 8.795 8.795 8.424 0.371 RESID 155 (T): N 104.622 104.622 108.823 -4.201 RESID 155 (T): HA 4.252 4.252 4.301 -0.049 RESID 155 (T): C 176.765 176.765 175.750 1.015 RESID 155 (T): CA 62.470 62.470 62.119 0.351 RESID 155 (T): CB 71.330 71.330 69.921 1.409 RESID 155 (T): H 8.169 8.169 7.911 0.258 RESID 156 (G): N 111.689 111.689 112.332 -0.643 RESID 156 (G): C 172.933 172.933 174.175 -1.242 RESID 156 (G): CA 46.167 46.167 45.927 0.240 RESID 156 (G): H 8.491 8.491 8.021 0.470 RESID 157 (T): N 108.301 108.301 110.557 -2.256 RESID 157 (T): HA 4.637 4.637 4.374 0.263 RESID 157 (T): C 174.086 174.086 173.034 1.052 RESID 157 (T): CA 58.748 58.748 59.379 -0.631 RESID 157 (T): CB 72.418 72.418 71.534 0.884 RESID 157 (T): H 7.603 7.603 7.254 0.349 RESID 158 (W): N 118.038 118.038 119.733 -1.695 RESID 158 (W): HA 5.064 5.064 4.934 0.130 RESID 158 (W): C 177.922 177.922 176.878 1.044 RESID 158 (W): CA 56.346 56.346 56.472 -0.126 RESID 158 (W): CB 29.779 29.779 29.358 0.421 RESID 158 (W): H 8.602 8.602 8.600 0.002 RESID 159 (D): N 119.620 119.620 122.154 -2.534 RESID 159 (D): HA 4.193 4.193 4.458 -0.265 RESID 159 (D): C 177.407 177.407 178.106 -0.699 RESID 159 (D): CA 58.779 58.779 57.618 1.161 RESID 159 (D): CB 40.674 40.674 40.242 0.432 RESID 159 (D): H 7.909 7.909 7.857 0.052 RESID 160 (A): N 119.985 119.985 121.162 -1.177 RESID 160 (A): HA 4.201 4.201 4.178 0.023 RESID 160 (A): C 177.362 177.362 177.928 -0.566 RESID 160 (A): CA 53.729 53.729 53.657 0.072 RESID 160 (A): CB 18.618 18.618 18.526 0.092 RESID 160 (A): H 9.187 9.187 8.338 0.849 RESID 161 (Y): N 113.735 113.735 113.350 0.385 RESID 161 (Y): HA 4.247 4.247 4.638 -0.392 RESID 161 (Y): C 175.125 175.125 177.427 -2.302 RESID 161 (Y): CA 58.909 58.909 58.242 0.666 RESID 161 (Y): CB 39.856 39.856 39.419 0.437 RESID 161 (Y): H 8.061 8.061 8.012 0.049 RESID 162 (K): N 119.491 119.491 120.351 -0.860 RESID 162 (K): HA 4.149 4.149 4.231 -0.082 RESID 162 (K): C 176.030 176.030 177.876 -1.846 RESID 162 (K): CA 57.458 57.458 58.405 -0.947 RESID 162 (K): CB 29.128 29.128 32.208 -3.080 RESID 162 (K): H 7.262 7.262 7.668 -0.406 RESID 163 (N): N 117.131 117.131 115.963 1.168 RESID 163 (N): HA 4.590 4.590 4.682 -0.092 RESID 163 (N): C 173.691 173.691 175.324 -1.633 RESID 163 (N): CA 53.884 53.884 53.506 0.378 RESID 163 (N): CB 38.142 38.142 39.061 -0.919 RESID 163 (N): H 8.457 8.457 8.407 0.050 N HA C CA CB H RESID 3 (I): -3.072 0.198 -2.335 -1.360 0.265 0.320 RESID 4 (F): 3.184 -0.163 -0.986 -1.288 -0.236 -0.700 RESID 5 (E): -1.284 -0.129 -0.702 -0.521 0.948 -0.708 RESID 6 (M): -2.391 -0.478 -0.977 -0.273 1.907 -0.449 RESID 7 (L): -1.864 0.036 -0.129 0.120 0.526 -0.268 RESID 8 (R): 0.680 -0.288 1.254 1.916 0.274 0.030 RESID 9 (I): 2.167 -0.212 0.473 0.164 0.351 -0.329 RESID 10 (D): 0.075 -0.251 -0.208 1.256 0.689 0.045 RESID 11 (E): -0.270 0.078 0.702 -0.054 -0.205 0.564 RESID 12 (G): 1.365 ----- -1.838 -0.306 ----- -0.399 RESID 13 (L): -3.913 -0.574 0.450 0.053 -0.762 -0.456 RESID 14 (R): 1.640 0.030 0.076 -0.616 0.385 -0.013 RESID 15 (L): 1.786 -0.039 -2.238 -0.297 -2.534 0.173 RESID 16 (K): -4.305 0.097 -0.681 -0.329 0.733 -0.194 RESID 17 (I): -5.408 -0.186 -1.666 0.478 1.104 -0.703 RESID 18 (Y): 2.037 -0.042 -0.831 0.310 0.602 0.245 RESID 19 (K): 1.662 -0.024 -0.404 0.097 0.346 -0.156 RESID 20 (D): 1.238 -0.167 -0.262 -0.403 -0.724 -0.327 RESID 21 (T): 0.517 -0.072 0.222 0.221 -0.021 -0.661 RESID 22 (E): 0.516 -0.086 -0.952 0.725 1.015 -0.070 RESID 23 (G): -0.116 ----- -0.399 -0.152 ----- -0.028 RESID 24 (Y): 1.075 0.357 1.742 -1.230 -0.781 0.043 RESID 25 (Y): -0.802 0.041 -0.901 -0.221 2.010 -0.207 RESID 26 (T): 2.585 0.114 7.643 -0.269 0.029 0.290 RESID 27 (I): -0.212 0.027 -2.199 0.704 1.150 0.277 RESID 28 (G): -0.634 ----- 0.577 -0.075 ----- -0.247 RESID 29 (I): 8.208 0.415 0.058 -1.556 -0.841 1.498 RESID 30 (G): -4.247 ----- -1.095 1.115 ----- -0.272 RESID 31 (H): -4.355 -0.315 -1.090 1.720 -2.210 -0.145 RESID 32 (L): 3.557 0.083 0.768 0.392 -0.236 -0.781 RESID 33 (L): -0.792 0.053 -0.997 -0.258 0.318 0.271 RESID 34 (T): 0.482 0.089 -0.646 -1.087 -3.961 -0.121 RESID 35 (K): 2.451 0.247 -0.056 0.429 0.087 0.271 RESID 36 (S): 1.705 ----- ----- 0.682 0.277 0.846 RESID 37 (P): ----- 0.251 0.382 0.286 -1.291 ----- RESID 38 (S): 0.232 0.132 -0.916 -0.197 0.016 0.448 RESID 39 (L): 2.301 0.003 0.872 0.114 -0.364 0.123 RESID 40 (N): -0.677 -0.079 0.789 0.360 0.091 0.034 RESID 41 (A): 0.986 0.196 0.939 -0.063 -0.484 0.112 RESID 42 (A): -0.201 -0.129 -0.618 0.425 0.489 -0.289 RESID 43 (K): -0.835 -0.241 -1.411 0.943 0.287 0.124 RESID 44 (S): -1.187 0.089 1.285 0.369 0.168 -0.253 RESID 45 (E): -0.883 0.062 0.184 -0.575 0.016 0.104 RESID 46 (L): 0.521 -0.125 -1.015 -0.520 -0.047 -0.032 RESID 47 (D): 0.539 0.272 1.799 -0.100 -0.223 0.127 RESID 48 (K): 0.736 -0.060 -0.108 0.311 0.111 -0.185 RESID 49 (A): -0.672 -0.064 0.189 -0.081 -0.738 -0.041 RESID 50 (I): -1.139 0.031 -0.003 -1.941 -1.126 0.613 RESID 51 (G): -0.552 ----- -0.006 0.767 ----- -0.039 RESID 52 (R): -1.030 0.035 -1.002 0.266 -0.099 0.025 RESID 53 (N): -4.779 -0.251 0.492 0.323 -1.029 -0.446 RESID 54 (T): 1.552 -0.196 2.585 2.818 -0.033 0.261 RESID 55 (N): 1.570 -0.309 0.093 2.385 -0.079 1.086 RESID 56 (G): -5.242 ----- -0.822 0.015 ----- 0.830 RESID 57 (V): 1.423 -0.162 0.092 1.332 0.528 0.022 RESID 58 (I): -4.611 -0.247 0.165 0.727 -0.051 -0.512 RESID 59 (T): -3.405 -0.028 1.618 -0.286 1.121 -0.374 RESID 60 (K): -0.251 -0.118 -0.092 0.300 -0.249 0.279 RESID 61 (D): -0.901 -0.041 0.588 -0.167 0.345 -0.297 RESID 62 (E): 1.419 -0.177 0.075 -0.062 -0.109 -0.184 RESID 63 (A): -1.527 -0.066 0.950 -0.585 0.094 0.104 RESID 64 (E): 1.919 -0.092 -1.074 0.340 -0.517 0.025 RESID 65 (K): 0.654 0.057 0.592 0.476 -0.095 -0.153 RESID 66 (L): -0.583 -0.010 -1.189 -0.414 0.781 -0.279 RESID 67 (F): -1.195 0.922 -0.118 -0.898 1.050 -0.389 RESID 68 (N): 0.639 -0.121 1.204 0.519 -0.106 -0.064 RESID 69 (Q): -0.378 0.182 0.482 -0.271 -0.161 -0.330 RESID 70 (D): 2.329 0.029 1.107 -0.351 -0.182 0.281 RESID 71 (V): 4.830 0.151 -0.388 1.256 0.370 0.678 RESID 72 (D): -0.757 0.120 0.381 0.019 0.998 -0.541 RESID 73 (A): -1.665 -0.030 0.939 0.030 0.318 0.024 RESID 74 (A): 1.623 0.202 -0.516 -0.068 -0.006 0.215 RESID 75 (V): -0.964 -0.031 0.141 0.100 0.356 0.257 RESID 76 (R): -1.580 -0.090 -0.097 -0.054 0.406 -0.303 RESID 77 (G): -1.585 ----- 0.319 -0.048 ----- -0.116 RESID 78 (I): -0.045 -0.049 -1.075 0.503 0.085 -0.160 RESID 79 (L): -2.338 -0.260 0.558 0.268 -0.179 -0.105 RESID 80 (R): 0.221 -0.057 -0.715 -0.117 -0.229 0.037 RESID 81 (N): 2.202 -0.037 -0.608 0.221 -0.506 0.009 RESID 82 (A): -1.600 -0.097 0.270 0.326 0.145 -0.189 RESID 83 (K): -3.151 -0.005 -1.276 -0.988 -0.172 -0.138 RESID 84 (L): -4.431 -0.008 0.064 -0.605 0.833 -1.031 RESID 85 (K): 0.098 ----- ----- 0.524 -0.530 0.009 RESID 86 (P): ----- 0.137 0.870 0.025 -0.323 ----- RESID 87 (V): -2.707 0.029 0.190 -0.876 -0.284 -0.381 RESID 88 (Y): 1.864 -0.192 -0.834 1.029 1.287 -0.253 RESID 89 (D): -0.569 -0.050 -0.316 -0.659 0.436 0.132 RESID 90 (S): -0.703 0.099 -0.555 -0.013 1.155 -0.257 RESID 91 (L): -0.106 -0.094 -0.414 1.067 -0.325 0.124 RESID 92 (D): -5.820 0.087 -1.352 -1.380 0.697 -1.014 RESID 93 (A): -2.281 -0.303 0.144 1.415 0.450 0.145 RESID 94 (V): 0.551 -0.204 -0.739 -0.061 -0.197 -0.004 RESID 95 (R): 0.456 -0.395 -0.381 1.002 0.441 -0.358 RESID 96 (R): -1.281 -0.330 -0.560 1.260 0.817 0.241 RESID 97 (A): -1.117 -0.021 -0.176 0.153 0.012 -0.431 RESID 98 (A): -1.950 -0.164 -1.797 0.941 -1.622 -0.137 RESID 99 (A): -1.729 -0.554 -1.628 0.192 -0.112 -0.021 RESID 100 (I): -1.392 -0.402 -0.272 -0.515 -0.831 -0.117 RESID 101 (N): -0.359 -0.728 -0.441 1.864 -0.013 0.211 RESID 102 (M): -6.504 -0.319 0.944 3.074 0.591 -0.298 RESID 103 (V): -2.662 0.036 0.186 0.227 -0.778 -0.285 RESID 104 (F): 2.000 -0.272 2.225 2.492 2.015 0.562 RESID 105 (Q): 0.146 -0.234 -0.158 1.281 0.847 -0.049 RESID 106 (M): -1.010 0.192 1.136 -1.511 -2.906 0.843 RESID 107 (G): 2.163 ----- 0.836 2.027 ----- 0.395 RESID 108 (E): 2.471 -0.019 1.239 0.382 0.225 -0.047 RESID 109 (T): -3.275 0.030 1.978 -1.454 -0.261 0.244 RESID 110 (G): 5.695 ----- -0.270 0.553 ----- 0.248 RESID 111 (V): -1.846 -0.190 1.887 0.939 0.188 0.195 RESID 112 (A): 1.700 0.152 0.135 0.126 0.173 -0.096 RESID 113 (A): -0.403 0.032 0.606 0.236 -0.409 0.166 RESID 114 (F): 1.471 -0.133 -0.254 -0.508 0.153 -0.080 RESID 115 (T): -1.828 -0.358 0.478 -0.181 -0.036 0.057 RESID 116 (N): 1.957 -0.151 0.051 2.480 0.708 0.619 RESID 117 (S): -1.034 0.000 0.552 1.271 0.553 -0.230 RESID 118 (L): -0.700 ----- ----- ----- 0.221 0.021 RESID 119 (P): ----- 0.128 0.585 0.277 -0.386 ----- RESID 120 (M): -2.822 -0.151 -0.253 0.953 1.114 -0.712 RESID 121 (L): -1.019 -0.092 0.370 -0.552 0.902 0.086 RESID 122 (Q): 0.181 -0.159 -1.128 0.614 0.028 0.570 RESID 123 (Q): -2.327 -0.051 -1.047 -0.558 0.850 -0.663 RESID 124 (K): -0.066 2.196 -0.423 0.030 -0.416 -0.216 RESID 125 (R): 0.792 0.082 0.890 -0.933 -0.360 -0.023 RESID 126 (W): -3.725 0.065 1.113 -1.639 2.161 -0.576 RESID 127 (D): -0.967 -0.013 0.188 -0.302 0.205 -0.245 RESID 128 (E): 0.466 -0.104 1.633 0.533 0.951 -0.067 RESID 129 (A): 0.121 -0.030 -1.199 -0.057 -0.404 0.053 RESID 130 (A): -1.862 0.089 0.156 0.655 0.410 0.183 RESID 131 (V): 0.084 0.154 -0.188 -0.343 0.675 -0.442 RESID 132 (N): 0.664 -0.198 0.384 0.943 1.352 -0.500 RESID 133 (L): -0.002 -0.036 1.166 0.509 2.074 0.683 RESID 134 (A): 2.679 0.101 -0.615 -0.161 -0.583 0.287 RESID 135 (K): -0.882 0.133 -0.391 -0.483 0.167 -0.268 RESID 136 (S): 0.501 -0.018 -0.326 1.088 1.110 -0.205 RESID 137 (R): 0.166 0.028 0.312 -0.144 -0.545 -0.262 RESID 138 (W): -2.010 -0.360 -1.028 1.640 -0.150 0.092 RESID 139 (Y): -0.672 -1.073 -0.842 -0.433 0.497 -0.194 RESID 140 (N): -4.889 -0.269 -0.053 0.309 1.200 -0.870 RESID 141 (Q): 0.299 -0.158 ----- 0.856 -0.159 0.275 RESID 142 (T): 0.182 ----- ----- -2.932 0.050 -0.888 RESID 143 (P): ----- 0.136 0.741 0.614 0.420 ----- RESID 144 (N): -0.847 -0.026 0.343 0.320 0.111 -0.488 RESID 145 (R): 0.163 -0.218 -0.835 -1.232 1.360 -0.383 RESID 146 (A): -2.684 -0.434 0.785 0.132 1.316 0.222 RESID 147 (K): -2.725 -0.043 1.034 0.826 0.445 0.097 RESID 148 (R): 0.515 -0.109 1.188 1.449 0.179 -0.516 RESID 149 (V): 4.857 -0.280 0.218 1.663 0.553 1.234 RESID 150 (I): 0.184 -0.018 0.233 1.529 -0.149 0.683 RESID 151 (T): 1.167 -0.100 -0.274 -0.242 -0.182 -0.080 RESID 152 (T): 2.267 -0.247 0.368 0.628 ----- 0.202 RESID 153 (F): -0.864 -0.155 0.894 1.109 0.960 0.143 RESID 154 (R): -1.593 -0.111 -0.429 0.438 0.966 0.371 RESID 155 (T): -4.201 -0.049 1.015 0.351 1.409 0.258 RESID 156 (G): -0.643 ----- -1.242 0.240 ----- 0.470 RESID 157 (T): -2.256 0.263 1.052 -0.631 0.884 0.349 RESID 158 (W): -1.695 0.130 1.044 -0.126 0.421 0.002 RESID 159 (D): -2.534 -0.265 -0.699 1.161 0.432 0.052 RESID 160 (A): -1.177 0.023 -0.566 0.072 0.092 0.849 RESID 161 (Y): 0.385 -0.392 -2.302 0.666 0.437 0.049 RESID 162 (K): -0.860 -0.082 -1.846 -0.947 -3.080 -0.406 RESID 163 (N): 1.168 -0.092 -1.633 0.378 -0.919 0.050 DATA CS_STAT_INFO N RMS: 2.265 ppm Count: 158 Average Difference: 0.433 +/- 2.230 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 167 Average Difference: 0.034 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 1.119 ppm Count: 157 Average Difference: -0.001 +/- 1.123 ppm DATA CS_STAT_INFO CA RMS: 0.922 ppm Count: 161 Average Difference: -0.205 +/- 0.902 ppm DATA CS_STAT_INFO CB RMS: 0.889 ppm Count: 151 Average Difference: -0.132 +/- 0.882 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 158 Average Difference: 0.028 +/- 0.413 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (N): N 115.826 115.826 119.794 -3.968 RESID 2 (N): HA 4.467 4.467 4.581 -0.114 RESID 2 (N): C 174.640 174.640 174.594 0.046 RESID 2 (N): CA 51.914 51.914 52.059 -0.145 RESID 2 (N): CB 40.244 40.244 40.065 0.180 RESID 2 (N): H 6.923 6.923 7.738 -0.815 RESID 3 (I): N 116.880 116.880 119.964 -3.084 RESID 3 (I): HA 4.077 4.077 3.880 0.197 RESID 3 (I): C 174.099 174.099 176.438 -2.339 RESID 3 (I): CA 61.631 61.631 62.981 -1.350 RESID 3 (I): CB 38.192 38.192 37.927 0.265 RESID 3 (I): H 8.815 8.815 8.503 0.312 RESID 4 (F): N 121.992 121.992 118.780 3.212 RESID 4 (F): HA 4.029 4.029 4.210 -0.181 RESID 4 (F): C 177.093 177.093 178.085 -0.992 RESID 4 (F): CA 61.008 61.008 62.269 -1.261 RESID 4 (F): CB 38.160 38.160 38.374 -0.214 RESID 4 (F): H 7.336 7.336 8.046 -0.710 RESID 5 (E): N 118.284 118.284 119.564 -1.280 RESID 5 (E): HA 3.781 3.781 3.908 -0.127 RESID 5 (E): C 178.340 178.340 179.048 -0.708 RESID 5 (E): CA 58.649 58.649 59.166 -0.517 RESID 5 (E): CB 30.356 30.356 29.406 0.950 RESID 5 (E): H 7.892 7.892 8.600 -0.708 RESID 6 (M): N 118.546 118.546 120.913 -2.367 RESID 6 (M): HA 3.314 3.314 3.791 -0.477 RESID 6 (M): C 177.078 177.078 178.037 -0.959 RESID 6 (M): CA 58.988 58.988 59.243 -0.255 RESID 6 (M): CB 34.498 34.498 32.593 1.905 RESID 6 (M): H 7.946 7.946 8.386 -0.440 RESID 7 (L): N 116.516 116.516 118.304 -1.788 RESID 7 (L): HA 3.968 3.968 3.932 0.036 RESID 7 (L): C 178.579 178.579 178.737 -0.158 RESID 7 (L): CA 57.605 57.605 57.464 0.141 RESID 7 (L): CB 41.894 41.894 41.270 0.624 RESID 7 (L): H 7.969 7.969 8.228 -0.259 RESID 8 (R): N 120.793 120.793 120.125 0.668 RESID 8 (R): HA 3.559 3.559 3.857 -0.298 RESID 8 (R): C 180.018 180.018 178.765 1.253 RESID 8 (R): CA 60.246 60.246 58.331 1.915 RESID 8 (R): CB 29.518 29.518 29.249 0.269 RESID 8 (R): H 8.161 8.161 8.129 0.032 RESID 9 (I): N 120.805 120.805 118.541 2.264 RESID 9 (I): HA 3.573 3.573 3.784 -0.211 RESID 9 (I): C 177.878 177.878 177.308 0.570 RESID 9 (I): CA 65.276 65.276 64.795 0.481 RESID 9 (I): CB 38.273 38.273 38.075 0.198 RESID 9 (I): H 7.628 7.628 7.966 -0.338 RESID 10 (D): N 118.172 118.172 117.698 0.474 RESID 10 (D): HA 4.406 4.406 4.619 -0.213 RESID 10 (D): C 178.041 178.041 177.887 0.154 RESID 10 (D): CA 58.294 58.294 56.525 1.769 RESID 10 (D): CB 41.871 41.871 41.159 0.712 RESID 10 (D): H 7.999 7.999 8.015 -0.016 RESID 11 (E): N 115.562 115.562 115.978 -0.416 RESID 11 (E): HA 4.641 4.641 4.565 0.076 RESID 11 (E): C 178.197 178.197 177.323 0.874 RESID 11 (E): CA 56.104 56.104 56.188 -0.084 RESID 11 (E): CB 31.095 31.095 31.665 -0.570 RESID 11 (E): H 8.855 8.855 8.231 0.624 RESID 12 (G): N 109.971 109.971 108.591 1.380 RESID 12 (G): C 170.049 170.049 171.885 -1.836 RESID 12 (G): CA 44.694 44.694 45.005 -0.311 RESID 12 (G): H 7.550 7.550 7.951 -0.401 RESID 13 (L): N 117.547 117.547 121.465 -3.918 RESID 13 (L): HA 4.458 4.458 5.037 -0.579 RESID 13 (L): C 175.566 175.566 175.118 0.448 RESID 13 (L): CA 54.572 54.572 54.523 0.049 RESID 13 (L): CB 43.867 43.867 44.632 -0.765 RESID 13 (L): H 7.755 7.755 8.214 -0.459 RESID 14 (R): N 126.722 126.722 125.083 1.639 RESID 14 (R): HA 4.685 4.685 4.657 0.028 RESID 14 (R): C 175.979 175.979 175.903 0.076 RESID 14 (R): CA 54.263 54.263 54.880 -0.617 RESID 14 (R): CB 32.818 32.818 32.434 0.384 RESID 14 (R): H 8.214 8.214 8.229 -0.015 RESID 15 (L): N 123.112 123.112 121.326 1.786 RESID 15 (L): HA 4.345 4.345 4.384 -0.039 RESID 15 (L): C 173.808 173.808 176.045 -2.237 RESID 15 (L): CA 54.773 54.773 55.070 -0.297 RESID 15 (L): CB 39.772 39.772 42.306 -2.534 RESID 15 (L): H 8.823 8.823 8.650 0.173 RESID 16 (K): N 115.048 115.048 119.353 -4.305 RESID 16 (K): HA 5.356 5.356 5.259 0.097 RESID 16 (K): C 176.072 176.072 176.752 -0.680 RESID 16 (K): CA 53.873 53.873 54.201 -0.328 RESID 16 (K): CB 35.961 35.961 35.228 0.733 RESID 16 (K): H 7.124 7.124 7.318 -0.194 RESID 17 (I): N 120.916 120.916 126.323 -5.407 RESID 17 (I): HA 4.108 4.108 4.292 -0.184 RESID 17 (I): C 174.826 174.826 176.491 -1.665 RESID 17 (I): CA 63.946 63.946 63.467 0.479 RESID 17 (I): CB 38.482 38.482 37.377 1.105 RESID 17 (I): H 7.555 7.555 8.257 -0.702 RESID 18 (Y): N 128.021 128.021 125.981 2.040 RESID 18 (Y): HA 5.076 5.076 5.119 -0.043 RESID 18 (Y): C 172.698 172.698 173.530 -0.832 RESID 18 (Y): CA 55.606 55.606 55.296 0.310 RESID 18 (Y): CB 41.514 41.514 40.912 0.602 RESID 18 (Y): H 9.340 9.340 9.093 0.247 RESID 19 (K): N 122.578 122.578 120.919 1.659 RESID 19 (K): HA 4.533 4.533 4.558 -0.025 RESID 19 (K): C 175.823 175.823 176.231 -0.408 RESID 19 (K): CA 55.106 55.106 55.012 0.094 RESID 19 (K): CB 34.220 34.220 33.877 0.343 RESID 19 (K): H 8.260 8.260 8.419 -0.159 RESID 20 (D): N 125.695 125.695 124.389 1.306 RESID 20 (D): HA 4.591 4.591 4.768 -0.177 RESID 20 (D): C 178.065 178.065 178.361 -0.296 RESID 20 (D): CA 52.784 52.784 53.196 -0.412 RESID 20 (D): CB 40.920 40.920 41.630 -0.710 RESID 20 (D): H 8.517 8.517 8.850 -0.333 RESID 21 (T): N 110.206 110.206 109.415 0.791 RESID 21 (T): HA 3.982 3.982 4.081 -0.099 RESID 21 (T): C 175.854 175.854 175.769 0.085 RESID 21 (T): CA 65.025 65.025 64.896 0.129 RESID 21 (T): CB 68.796 68.796 68.896 -0.100 RESID 21 (T): H 7.953 7.953 8.622 -0.669 RESID 22 (E): N 120.359 120.359 120.108 0.251 RESID 22 (E): HA 4.173 4.173 4.258 -0.085 RESID 22 (E): C 175.597 175.597 176.382 -0.785 RESID 22 (E): CA 56.298 56.298 55.629 0.669 RESID 22 (E): CB 30.353 30.353 29.767 0.586 RESID 22 (E): H 8.013 8.013 8.097 -0.084 RESID 23 (G): N 106.729 106.729 106.727 0.002 RESID 23 (G): C 173.526 173.526 174.062 -0.536 RESID 23 (G): CA 44.966 44.966 45.061 -0.095 RESID 23 (G): H 7.841 7.841 7.828 0.013 RESID 24 (Y): N 120.577 120.577 119.517 1.060 RESID 24 (Y): HA 4.875 4.875 4.517 0.358 RESID 24 (Y): C 177.535 177.535 175.791 1.744 RESID 24 (Y): CA 55.243 55.243 56.465 -1.222 RESID 24 (Y): CB 38.301 38.301 39.083 -0.782 RESID 24 (Y): H 8.116 8.116 8.087 0.029 RESID 25 (Y): N 122.385 122.385 123.194 -0.809 RESID 25 (Y): HA 4.935 4.935 4.893 0.042 RESID 25 (Y): C 175.310 175.310 176.204 -0.894 RESID 25 (Y): CA 59.794 59.794 60.015 -0.221 RESID 25 (Y): CB 39.893 39.893 37.885 2.008 RESID 25 (Y): H 8.679 8.679 8.885 -0.206 RESID 26 (T): N 120.628 120.628 118.049 2.579 RESID 26 (T): HA 5.179 5.179 5.058 0.121 RESID 26 (T): C 180.259 180.259 172.608 7.651 RESID 26 (T): CA 61.015 61.015 61.283 -0.268 RESID 26 (T): CB 72.424 72.424 72.393 0.031 RESID 26 (T): H 9.362 9.362 9.069 0.293 RESID 27 (I): N 120.468 120.468 120.683 -0.215 RESID 27 (I): HA 4.546 4.546 4.516 0.030 RESID 27 (I): C 172.440 172.440 174.631 -2.191 RESID 27 (I): CA 60.507 60.507 59.796 0.711 RESID 27 (I): CB 43.183 43.183 42.031 1.153 RESID 27 (I): H 8.814 8.814 8.529 0.285 RESID 28 (G): N 112.172 112.172 112.803 -0.631 RESID 28 (G): C 174.772 174.772 174.198 0.574 RESID 28 (G): CA 45.997 45.997 46.071 -0.074 RESID 28 (G): H 8.553 8.553 8.798 -0.245 RESID 29 (I): N 133.320 133.320 125.117 8.203 RESID 29 (I): HA 4.826 4.826 4.424 0.402 RESID 29 (I): C 176.677 176.677 176.630 0.047 RESID 29 (I): CA 59.212 59.212 60.785 -1.573 RESID 29 (I): CB 35.861 35.861 36.739 -0.878 RESID 29 (I): H 10.142 10.142 8.649 1.493 RESID 30 (G): N 108.192 108.192 112.434 -4.242 RESID 30 (G): C 173.131 173.131 174.187 -1.056 RESID 30 (G): CA 47.191 47.191 46.055 1.136 RESID 30 (G): H 8.121 8.121 8.392 -0.271 RESID 31 (H): N 115.740 115.740 120.061 -4.321 RESID 31 (H): HA 4.301 4.301 4.613 -0.312 RESID 31 (H): C 173.495 173.495 174.490 -0.995 RESID 31 (H): CA 56.674 56.674 54.730 1.944 RESID 31 (H): CB 27.571 27.571 29.850 -2.279 RESID 31 (H): H 8.266 8.266 8.371 -0.105 RESID 32 (L): N 132.140 132.140 128.614 3.526 RESID 32 (L): HA 4.089 4.089 4.003 0.086 RESID 32 (L): C 176.486 176.486 175.643 0.843 RESID 32 (L): CA 55.840 55.840 55.445 0.395 RESID 32 (L): CB 41.934 41.934 42.145 -0.211 RESID 32 (L): H 7.873 7.873 9.140 -1.267 RESID 33 (L): N 125.594 125.594 126.380 -0.786 RESID 33 (L): HA 4.436 4.436 4.378 0.058 RESID 33 (L): C 176.139 176.139 177.132 -0.993 RESID 33 (L): CA 55.682 55.682 55.938 -0.256 RESID 33 (L): CB 43.449 43.449 43.127 0.323 RESID 33 (L): H 9.060 9.060 8.781 0.279 RESID 34 (T): N 109.512 109.512 109.022 0.490 RESID 34 (T): HA 4.485 4.485 4.390 0.095 RESID 34 (T): C 171.666 171.666 172.302 -0.636 RESID 34 (T): CA 60.278 60.278 61.361 -1.083 RESID 34 (T): CB 67.479 67.479 71.438 -3.959 RESID 34 (T): H 7.266 7.266 7.381 -0.115 RESID 35 (K): N 125.041 125.041 122.560 2.481 RESID 35 (K): HA 4.294 4.294 4.021 0.273 RESID 35 (K): C 176.714 176.714 176.758 -0.044 RESID 35 (K): CA 56.355 56.355 55.907 0.448 RESID 35 (K): CB 32.386 32.386 32.283 0.103 RESID 35 (K): H 8.556 8.556 8.281 0.275 RESID 36 (S): N 119.417 119.417 117.702 1.715 RESID 36 (S): CA 57.016 57.016 56.283 0.733 RESID 36 (S): CB 64.053 64.053 63.780 0.273 RESID 36 (S): H 8.671 8.671 7.813 0.858 RESID 37 (P): HA 4.834 4.834 4.581 0.253 RESID 37 (P): C 177.182 177.182 176.813 0.369 RESID 37 (P): CA 63.717 63.717 63.438 0.279 RESID 37 (P): CB 30.652 30.652 31.943 -1.291 RESID 38 (S): N 116.310 116.310 116.117 0.193 RESID 38 (S): HA 4.703 4.703 4.572 0.131 RESID 38 (S): C 174.405 174.405 175.308 -0.903 RESID 38 (S): CA 56.494 56.494 56.686 -0.192 RESID 38 (S): CB 63.608 63.608 63.572 0.036 RESID 38 (S): H 8.189 8.189 7.760 0.429 RESID 39 (L): N 132.784 132.784 130.486 2.298 RESID 39 (L): HA 3.355 3.355 3.352 0.003 RESID 39 (L): C 178.441 178.441 177.571 0.870 RESID 39 (L): CA 57.258 57.258 57.147 0.111 RESID 39 (L): CB 41.485 41.485 41.849 -0.364 RESID 39 (L): H 8.916 8.916 8.793 0.123 RESID 40 (N): N 116.840 116.840 117.514 -0.674 RESID 40 (N): HA 4.263 4.263 4.342 -0.079 RESID 40 (N): C 178.226 178.226 177.434 0.792 RESID 40 (N): CA 56.338 56.338 55.977 0.361 RESID 40 (N): CB 37.723 37.723 37.631 0.092 RESID 40 (N): H 8.255 8.255 8.221 0.034 RESID 41 (A): N 123.964 123.964 122.976 0.988 RESID 41 (A): HA 4.194 4.194 3.996 0.198 RESID 41 (A): C 179.835 179.835 178.894 0.941 RESID 41 (A): CA 54.868 54.868 54.928 -0.060 RESID 41 (A): CB 17.872 17.872 18.354 -0.482 RESID 41 (A): H 7.710 7.710 7.591 0.119 RESID 42 (A): N 121.099 121.099 121.298 -0.199 RESID 42 (A): HA 3.750 3.750 3.876 -0.126 RESID 42 (A): C 178.838 178.838 179.453 -0.615 RESID 42 (A): CA 55.533 55.533 55.105 0.428 RESID 42 (A): CB 18.576 18.576 18.085 0.491 RESID 42 (A): H 7.571 7.571 7.858 -0.287 RESID 43 (K): N 117.308 117.308 118.137 -0.829 RESID 43 (K): HA 3.654 3.654 3.892 -0.238 RESID 43 (K): C 177.511 177.511 178.920 -1.409 RESID 43 (K): CA 60.659 60.659 59.716 0.943 RESID 43 (K): CB 32.427 32.427 32.138 0.289 RESID 43 (K): H 8.377 8.377 8.251 0.126 RESID 44 (S): N 114.066 114.066 115.250 -1.184 RESID 44 (S): HA 4.256 4.256 4.165 0.091 RESID 44 (S): C 177.894 177.894 176.607 1.287 RESID 44 (S): CA 61.764 61.764 61.395 0.369 RESID 44 (S): CB 62.722 62.722 62.553 0.169 RESID 44 (S): H 7.895 7.895 8.146 -0.251 RESID 45 (E): N 120.349 120.349 121.230 -0.881 RESID 45 (E): HA 4.107 4.107 4.042 0.065 RESID 45 (E): C 179.336 179.336 179.148 0.188 RESID 45 (E): CA 58.426 58.426 58.997 -0.571 RESID 45 (E): CB 29.348 29.348 29.327 0.021 RESID 45 (E): H 7.988 7.988 7.881 0.107 RESID 46 (L): N 122.887 122.887 122.361 0.526 RESID 46 (L): HA 3.938 3.938 4.058 -0.120 RESID 46 (L): C 177.291 177.291 178.303 -1.012 RESID 46 (L): CA 57.649 57.649 58.169 -0.520 RESID 46 (L): CB 41.616 41.616 41.660 -0.044 RESID 46 (L): H 8.286 8.286 8.315 -0.029 RESID 47 (D): N 120.418 120.418 119.881 0.537 RESID 47 (D): HA 4.760 4.760 4.486 0.274 RESID 47 (D): C 180.926 180.926 179.126 1.800 RESID 47 (D): CA 57.318 57.318 57.415 -0.097 RESID 47 (D): CB 40.029 40.029 40.250 -0.221 RESID 47 (D): H 8.553 8.553 8.423 0.130 RESID 48 (K): N 120.743 120.743 120.000 0.743 RESID 48 (K): HA 4.003 4.003 4.061 -0.058 RESID 48 (K): C 178.198 178.198 178.304 -0.106 RESID 48 (K): CA 59.181 59.181 58.867 0.314 RESID 48 (K): CB 32.704 32.704 32.592 0.112 RESID 48 (K): H 7.747 7.747 7.929 -0.182 RESID 49 (A): N 121.258 121.258 121.920 -0.662 RESID 49 (A): HA 4.156 4.156 4.216 -0.060 RESID 49 (A): C 179.386 179.386 179.193 0.193 RESID 49 (A): CA 54.472 54.472 54.549 -0.077 RESID 49 (A): CB 18.234 18.234 18.967 -0.733 RESID 49 (A): H 7.925 7.925 7.962 -0.037 RESID 50 (I): N 114.806 114.806 115.941 -1.135 RESID 50 (I): HA 4.078 4.078 4.045 0.033 RESID 50 (I): C 177.205 177.205 177.206 -0.001 RESID 50 (I): CA 59.102 59.102 61.042 -1.940 RESID 50 (I): CB 37.294 37.294 38.418 -1.124 RESID 50 (I): H 8.323 8.323 7.707 0.616 RESID 51 (G): N 109.238 109.238 109.788 -0.550 RESID 51 (G): C 173.771 173.771 173.775 -0.004 RESID 51 (G): CA 45.922 45.922 45.153 0.769 RESID 51 (G): H 8.340 8.340 8.377 -0.037 RESID 52 (R): N 115.526 115.526 116.553 -1.027 RESID 52 (R): HA 4.557 4.557 4.521 0.036 RESID 52 (R): C 172.391 172.391 173.392 -1.001 RESID 52 (R): CA 54.080 54.080 53.813 0.267 RESID 52 (R): CB 32.207 32.207 32.305 -0.098 RESID 52 (R): H 7.656 7.656 7.629 0.027 RESID 53 (N): N 115.684 115.684 120.468 -4.784 RESID 53 (N): HA 4.696 4.696 4.946 -0.250 RESID 53 (N): C 175.491 175.491 174.993 0.498 RESID 53 (N): CA 53.151 53.151 52.822 0.329 RESID 53 (N): CB 37.677 37.677 38.708 -1.030 RESID 53 (N): H 8.241 8.241 8.685 -0.444 RESID 54 (T): N 119.609 119.609 118.027 1.582 RESID 54 (T): HA 4.300 4.300 4.495 -0.195 RESID 54 (T): C 177.264 177.264 174.676 2.588 RESID 54 (T): CA 63.701 63.701 60.887 2.814 RESID 54 (T): CB 70.615 70.615 70.619 -0.004 RESID 54 (T): H 9.034 9.034 8.765 0.269 RESID 55 (N): N 120.027 120.027 118.451 1.576 RESID 55 (N): HA 4.384 4.384 4.692 -0.308 RESID 55 (N): C 175.774 175.774 175.672 0.102 RESID 55 (N): CA 54.426 54.426 52.032 2.394 RESID 55 (N): CB 38.645 38.645 38.716 -0.071 RESID 55 (N): H 9.426 9.426 8.340 1.086 RESID 56 (G): N 103.056 103.056 108.258 -5.202 RESID 56 (G): C 172.072 172.072 172.905 -0.833 RESID 56 (G): CA 46.186 46.186 46.167 0.019 RESID 56 (G): H 8.662 8.662 7.801 0.861 RESID 57 (V): N 119.999 119.999 118.572 1.427 RESID 57 (V): HA 5.129 5.129 5.290 -0.161 RESID 57 (V): C 174.971 174.971 174.879 0.092 RESID 57 (V): CA 61.021 61.021 59.690 1.331 RESID 57 (V): CB 35.171 35.171 34.642 0.529 RESID 57 (V): H 7.444 7.444 7.421 0.023 RESID 58 (I): N 116.746 116.746 121.350 -4.604 RESID 58 (I): HA 4.846 4.846 5.091 -0.245 RESID 58 (I): C 175.376 175.376 175.214 0.162 RESID 58 (I): CA 58.639 58.639 57.912 0.727 RESID 58 (I): CB 41.872 41.872 41.922 -0.049 RESID 58 (I): H 8.562 8.562 9.073 -0.511 RESID 59 (T): N 109.208 109.208 112.607 -3.399 RESID 59 (T): HA 4.632 4.632 4.660 -0.028 RESID 59 (T): C 176.431 176.431 174.811 1.620 RESID 59 (T): CA 59.899 59.899 60.182 -0.283 RESID 59 (T): CB 71.419 71.419 70.281 1.139 RESID 59 (T): H 8.682 8.682 9.056 -0.374 RESID 60 (K): N 121.442 121.442 121.687 -0.245 RESID 60 (K): HA 3.839 3.839 3.957 -0.118 RESID 60 (K): C 178.238 178.238 178.332 -0.094 RESID 60 (K): CA 60.763 60.763 60.459 0.304 RESID 60 (K): CB 32.016 32.016 32.267 -0.251 RESID 60 (K): H 9.097 9.097 8.817 0.280 RESID 61 (D): N 117.513 117.513 118.394 -0.881 RESID 61 (D): HA 4.367 4.367 4.408 -0.041 RESID 61 (D): C 179.613 179.613 179.020 0.593 RESID 61 (D): CA 57.355 57.355 57.524 -0.169 RESID 61 (D): CB 40.521 40.521 40.177 0.344 RESID 61 (D): H 8.234 8.234 8.535 -0.301 RESID 62 (E): N 121.613 121.613 120.192 1.421 RESID 62 (E): HA 3.889 3.889 4.065 -0.176 RESID 62 (E): C 178.900 178.900 178.821 0.079 RESID 62 (E): CA 59.050 59.050 59.108 -0.058 RESID 62 (E): CB 29.483 29.483 29.590 -0.107 RESID 62 (E): H 7.725 7.725 7.890 -0.165 RESID 63 (A): N 121.265 121.265 122.792 -1.527 RESID 63 (A): HA 3.884 3.884 3.949 -0.065 RESID 63 (A): C 180.712 180.712 179.762 0.950 RESID 63 (A): CA 55.102 55.102 55.686 -0.584 RESID 63 (A): CB 18.491 18.491 18.397 0.094 RESID 63 (A): H 8.500 8.500 8.395 0.105 RESID 64 (E): N 120.135 120.135 118.216 1.919 RESID 64 (E): HA 4.094 4.094 4.186 -0.092 RESID 64 (E): C 177.848 177.848 178.924 -1.076 RESID 64 (E): CA 59.757 59.757 59.418 0.339 RESID 64 (E): CB 29.113 29.113 29.631 -0.518 RESID 64 (E): H 8.412 8.412 8.388 0.024 RESID 65 (K): N 122.023 122.023 121.369 0.654 RESID 65 (K): HA 4.152 4.152 4.096 0.056 RESID 65 (K): C 179.601 179.601 179.008 0.593 RESID 65 (K): CA 60.118 60.118 59.642 0.476 RESID 65 (K): CB 32.320 32.320 32.414 -0.094 RESID 65 (K): H 7.853 7.853 8.006 -0.153 RESID 66 (L): N 118.739 118.739 119.314 -0.575 RESID 66 (L): HA 3.933 3.933 3.936 -0.003 RESID 66 (L): C 177.920 177.920 179.109 -1.189 RESID 66 (L): CA 57.502 57.502 57.909 -0.407 RESID 66 (L): CB 42.380 42.380 41.593 0.787 RESID 66 (L): H 7.822 7.822 8.099 -0.277 RESID 67 (F): N 119.050 119.050 120.249 -1.199 RESID 67 (F): HA 5.195 5.195 4.282 0.913 RESID 67 (F): C 177.421 177.421 177.545 -0.124 RESID 67 (F): CA 59.933 59.933 60.898 -0.965 RESID 67 (F): CB 39.975 39.975 38.951 1.024 RESID 67 (F): H 8.075 8.075 8.466 -0.391 RESID 68 (N): N 118.041 118.041 117.401 0.640 RESID 68 (N): HA 4.249 4.249 4.365 -0.116 RESID 68 (N): C 178.777 178.777 177.572 1.205 RESID 68 (N): CA 57.058 57.058 56.539 0.519 RESID 68 (N): CB 38.491 38.491 38.598 -0.107 RESID 68 (N): H 8.505 8.505 8.571 -0.066 RESID 69 (Q): N 118.812 118.812 119.180 -0.368 RESID 69 (Q): HA 4.179 4.179 3.993 0.186 RESID 69 (Q): C 178.938 178.938 178.444 0.494 RESID 69 (Q): CA 58.889 58.889 59.155 -0.266 RESID 69 (Q): CB 28.552 28.552 28.708 -0.156 RESID 69 (Q): H 7.763 7.763 8.090 -0.327 RESID 70 (D): N 123.281 123.281 120.939 2.342 RESID 70 (D): HA 4.499 4.499 4.438 0.061 RESID 70 (D): C 180.101 180.101 178.970 1.131 RESID 70 (D): CA 57.042 57.042 57.354 -0.312 RESID 70 (D): CB 40.440 40.440 40.527 -0.087 RESID 70 (D): H 8.757 8.757 8.464 0.293 RESID 71 (V): N 125.532 125.532 120.750 4.782 RESID 71 (V): HA 3.596 3.596 3.478 0.118 RESID 71 (V): C 177.160 177.160 177.554 -0.394 RESID 71 (V): CA 68.009 68.009 66.758 1.251 RESID 71 (V): CB 31.583 31.583 31.257 0.326 RESID 71 (V): H 9.015 9.015 8.356 0.659 RESID 72 (D): N 119.221 119.221 119.973 -0.752 RESID 72 (D): HA 4.362 4.362 4.241 0.121 RESID 72 (D): C 178.561 178.561 178.176 0.385 RESID 72 (D): CA 57.323 57.323 57.303 0.020 RESID 72 (D): CB 41.083 41.083 40.082 1.001 RESID 72 (D): H 7.599 7.599 8.139 -0.540 RESID 73 (A): N 120.038 120.038 121.697 -1.659 RESID 73 (A): HA 3.999 3.999 4.025 -0.026 RESID 73 (A): C 180.491 180.491 179.547 0.944 RESID 73 (A): CA 55.086 55.086 55.051 0.035 RESID 73 (A): CB 18.522 18.522 18.196 0.326 RESID 73 (A): H 8.276 8.276 8.245 0.031 RESID 74 (A): N 123.435 123.435 121.952 1.483 RESID 74 (A): HA 4.163 4.163 4.010 0.153 RESID 74 (A): C 178.997 178.997 179.567 -0.570 RESID 74 (A): CA 54.827 54.827 54.809 0.018 RESID 74 (A): CB 18.430 18.430 18.452 -0.022 RESID 74 (A): H 7.925 7.925 7.712 0.213 RESID 75 (V): N 118.091 118.091 119.052 -0.961 RESID 75 (V): HA 3.231 3.231 3.260 -0.029 RESID 75 (V): C 178.108 178.108 177.966 0.142 RESID 75 (V): CA 67.042 67.042 66.943 0.099 RESID 75 (V): CB 31.838 31.838 31.481 0.357 RESID 75 (V): H 8.141 8.141 7.883 0.258 RESID 76 (R): N 117.779 117.779 119.357 -1.578 RESID 76 (R): HA 3.801 3.801 3.891 -0.090 RESID 76 (R): C 178.816 178.816 178.912 -0.096 RESID 76 (R): CA 59.912 59.912 59.965 -0.053 RESID 76 (R): CB 30.226 30.226 29.819 0.407 RESID 76 (R): H 8.358 8.358 8.659 -0.301 RESID 77 (G): N 105.669 105.669 107.259 -1.590 RESID 77 (G): C 176.097 176.097 175.780 0.317 RESID 77 (G): CA 46.674 46.674 46.719 -0.045 RESID 77 (G): H 7.999 7.999 8.113 -0.114 RESID 78 (I): N 122.001 122.001 122.047 -0.046 RESID 78 (I): HA 3.643 3.643 3.693 -0.050 RESID 78 (I): C 177.194 177.194 178.270 -1.076 RESID 78 (I): CA 65.222 65.222 64.711 0.511 RESID 78 (I): CB 37.962 37.962 37.878 0.084 RESID 78 (I): H 7.579 7.579 7.739 -0.160 RESID 79 (L): N 115.459 115.459 117.800 -2.341 RESID 79 (L): HA 3.760 3.760 4.022 -0.262 RESID 79 (L): C 178.673 178.673 178.116 0.557 RESID 79 (L): CA 57.217 57.217 56.955 0.262 RESID 79 (L): CB 41.444 41.444 41.626 -0.182 RESID 79 (L): H 7.929 7.929 8.035 -0.106 RESID 80 (R): N 114.830 114.830 114.610 0.220 RESID 80 (R): HA 4.256 4.256 4.314 -0.058 RESID 80 (R): C 175.076 175.076 175.792 -0.716 RESID 80 (R): CA 56.029 56.029 56.147 -0.118 RESID 80 (R): CB 30.375 30.375 30.604 -0.229 RESID 80 (R): H 7.680 7.680 7.644 0.036 RESID 81 (N): N 120.935 120.935 118.734 2.201 RESID 81 (N): HA 4.759 4.759 4.798 -0.039 RESID 81 (N): C 174.612 174.612 175.223 -0.611 RESID 81 (N): CA 52.514 52.514 52.296 0.218 RESID 81 (N): CB 39.799 39.799 40.308 -0.509 RESID 81 (N): H 7.516 7.516 7.509 0.007 RESID 82 (A): N 128.007 128.007 129.609 -1.602 RESID 82 (A): HA 4.072 4.072 4.172 -0.100 RESID 82 (A): C 178.837 178.837 178.571 0.266 RESID 82 (A): CA 54.885 54.885 54.562 0.323 RESID 82 (A): CB 18.977 18.977 18.834 0.143 RESID 82 (A): H 8.784 8.784 8.975 -0.191 RESID 83 (K): N 114.232 114.232 117.397 -3.165 RESID 83 (K): HA 4.231 4.231 4.244 -0.013 RESID 83 (K): C 177.362 177.362 178.651 -1.289 RESID 83 (K): CA 57.565 57.565 58.559 -0.994 RESID 83 (K): CB 32.803 32.803 32.981 -0.178 RESID 83 (K): H 8.075 8.075 8.217 -0.142 RESID 84 (L): N 115.899 115.899 120.344 -4.445 RESID 84 (L): HA 4.179 4.179 4.204 -0.025 RESID 84 (L): C 178.322 178.322 178.267 0.055 RESID 84 (L): CA 56.631 56.631 57.239 -0.608 RESID 84 (L): CB 42.933 42.933 42.104 0.829 RESID 84 (L): H 7.422 7.422 8.473 -1.051 RESID 85 (K): N 120.723 120.723 120.633 0.090 RESID 85 (K): CA 62.536 62.536 62.015 0.521 RESID 85 (K): CB 29.963 29.963 30.498 -0.535 RESID 85 (K): H 8.407 8.407 8.403 0.004 RESID 86 (P): HA 4.461 4.461 4.329 0.132 RESID 86 (P): C 180.075 180.075 179.209 0.866 RESID 86 (P): CA 65.844 65.844 65.826 0.019 RESID 86 (P): CB 30.807 30.807 31.135 -0.328 RESID 87 (V): N 116.002 116.002 118.694 -2.692 RESID 87 (V): HA 3.790 3.790 3.770 0.020 RESID 87 (V): C 178.477 178.477 178.273 0.204 RESID 87 (V): CA 65.433 65.433 66.296 -0.864 RESID 87 (V): CB 31.496 31.496 31.797 -0.300 RESID 87 (V): H 6.903 6.903 7.293 -0.390 RESID 88 (Y): N 123.146 123.146 121.217 1.929 RESID 88 (Y): HA 3.937 3.937 4.133 -0.196 RESID 88 (Y): C 177.346 177.346 178.206 -0.860 RESID 88 (Y): CA 63.012 63.012 61.986 1.026 RESID 88 (Y): CB 39.695 39.695 38.413 1.282 RESID 88 (Y): H 8.454 8.454 8.705 -0.251 RESID 89 (D): N 117.059 117.059 117.613 -0.554 RESID 89 (D): HA 4.308 4.308 4.359 -0.051 RESID 89 (D): C 178.136 178.136 178.433 -0.297 RESID 89 (D): CA 56.625 56.625 57.284 -0.659 RESID 89 (D): CB 40.586 40.586 40.155 0.431 RESID 89 (D): H 9.057 9.057 8.926 0.131 RESID 90 (S): N 113.398 113.398 114.058 -0.660 RESID 90 (S): HA 4.435 4.435 4.341 0.094 RESID 90 (S): C 174.464 174.464 175.023 -0.559 RESID 90 (S): CA 59.549 59.549 59.552 -0.003 RESID 90 (S): CB 64.598 64.598 63.449 1.149 RESID 90 (S): H 7.385 7.385 7.644 -0.259 RESID 91 (L): N 123.580 123.580 123.678 -0.098 RESID 91 (L): HA 4.413 4.413 4.510 -0.097 RESID 91 (L): C 176.375 176.375 176.800 -0.425 RESID 91 (L): CA 55.070 55.070 54.002 1.068 RESID 91 (L): CB 42.810 42.810 43.129 -0.319 RESID 91 (L): H 7.477 7.477 7.359 0.118 RESID 92 (D): N 116.218 116.218 121.991 -5.773 RESID 92 (D): HA 4.566 4.566 4.478 0.088 RESID 92 (D): C 175.360 175.360 176.712 -1.352 RESID 92 (D): CA 52.587 52.587 53.965 -1.377 RESID 92 (D): CB 42.840 42.840 42.149 0.691 RESID 92 (D): H 7.440 7.440 8.453 -1.013 RESID 93 (A): N 119.801 119.801 122.081 -2.280 RESID 93 (A): HA 3.740 3.740 4.041 -0.301 RESID 93 (A): C 179.894 179.894 179.748 0.146 RESID 93 (A): CA 56.229 56.229 54.813 1.416 RESID 93 (A): CB 19.309 19.309 18.857 0.452 RESID 93 (A): H 8.682 8.682 8.537 0.145 RESID 94 (V): N 118.735 118.735 118.185 0.550 RESID 94 (V): HA 3.028 3.028 3.232 -0.203 RESID 94 (V): C 177.116 177.116 177.849 -0.733 RESID 94 (V): CA 65.718 65.718 65.780 -0.062 RESID 94 (V): CB 30.940 30.940 31.139 -0.199 RESID 94 (V): H 7.580 7.580 7.584 -0.004 RESID 95 (R): N 119.108 119.108 118.643 0.465 RESID 95 (R): HA 3.280 3.280 3.652 -0.372 RESID 95 (R): C 178.366 178.366 178.728 -0.362 RESID 95 (R): CA 60.414 60.414 59.394 1.020 RESID 95 (R): CB 30.423 30.423 29.965 0.458 RESID 95 (R): H 7.729 7.729 8.086 -0.357 RESID 96 (R): N 118.307 118.307 119.579 -1.272 RESID 96 (R): HA 3.654 3.654 3.976 -0.322 RESID 96 (R): C 177.841 177.841 178.393 -0.552 RESID 96 (R): CA 60.658 60.658 59.391 1.267 RESID 96 (R): CB 30.511 30.511 29.690 0.821 RESID 96 (R): H 8.638 8.638 8.390 0.248 RESID 97 (A): N 120.196 120.196 121.256 -1.060 RESID 97 (A): HA 3.987 3.987 4.006 -0.019 RESID 97 (A): C 178.768 178.768 178.964 -0.196 RESID 97 (A): CA 55.234 55.234 55.023 0.211 RESID 97 (A): CB 18.254 18.254 18.260 -0.006 RESID 97 (A): H 7.019 7.019 7.435 -0.416 RESID 98 (A): N 119.143 119.143 120.928 -1.785 RESID 98 (A): HA 3.572 3.572 3.753 -0.181 RESID 98 (A): C 177.328 177.328 179.114 -1.786 RESID 98 (A): CA 55.437 55.437 54.476 0.961 RESID 98 (A): CB 15.893 15.893 17.546 -1.653 RESID 98 (A): H 7.097 7.097 7.181 -0.084 RESID 99 (A): N 119.971 119.971 121.659 -1.688 RESID 99 (A): HA 3.596 3.596 4.123 -0.527 RESID 99 (A): C 178.026 178.026 179.728 -1.702 RESID 99 (A): CA 55.384 55.384 55.109 0.275 RESID 99 (A): CB 18.417 18.417 18.620 -0.203 RESID 99 (A): H 7.665 7.665 7.646 0.019 RESID 100 (I): N 116.372 116.372 117.254 -0.882 RESID 100 (I): HA 3.332 3.332 3.715 -0.383 RESID 100 (I): C 177.103 177.103 177.167 -0.064 RESID 100 (I): CA 64.658 64.658 64.863 -0.205 RESID 100 (I): CB 37.011 37.011 37.743 -0.732 RESID 100 (I): H 8.110 8.110 8.195 -0.085 RESID 101 (N): N 116.550 116.550 116.966 -0.416 RESID 101 (N): HA 3.887 3.887 4.619 -0.732 RESID 101 (N): C 177.350 177.350 177.836 -0.486 RESID 101 (N): CA 57.096 57.096 55.304 1.792 RESID 101 (N): CB 38.922 38.922 38.947 -0.025 RESID 101 (N): H 8.098 8.098 7.554 0.544 RESID 102 (M): N 114.177 114.177 117.775 -3.598 RESID 102 (M): HA 3.746 3.746 4.200 -0.454 RESID 102 (M): C 177.507 177.507 176.510 0.997 RESID 102 (M): CA 60.473 60.473 56.575 3.898 RESID 102 (M): CB 33.218 33.218 31.973 1.245 RESID 102 (M): H 7.647 7.647 7.888 -0.241 RESID 103 (V): N 107.836 107.836 109.181 -1.345 RESID 103 (V): HA 4.198 4.198 4.369 -0.171 RESID 103 (V): C 175.893 175.893 174.999 0.894 RESID 103 (V): CA 60.939 60.939 59.803 1.136 RESID 103 (V): CB 31.098 31.098 32.565 -1.467 RESID 103 (V): H 7.332 7.332 7.239 0.093 RESID 104 (F): N 125.985 125.985 124.303 1.682 RESID 104 (F): HA 4.107 4.107 4.458 -0.351 RESID 104 (F): C 176.884 176.884 174.801 2.083 RESID 104 (F): CA 60.915 60.915 57.968 2.947 RESID 104 (F): CB 39.768 39.768 37.592 2.176 RESID 104 (F): H 7.978 7.978 7.346 0.632 RESID 105 (Q): N 120.302 120.302 120.057 0.245 RESID 105 (Q): HA 3.510 3.510 3.756 -0.246 RESID 105 (Q): C 174.976 174.976 175.390 -0.414 RESID 105 (Q): CA 57.730 57.730 56.424 1.306 RESID 105 (Q): CB 27.304 27.304 26.619 0.685 RESID 105 (Q): H 8.448 8.448 8.243 0.205 RESID 106 (M): N 117.189 117.189 118.495 -1.306 RESID 106 (M): HA 4.184 4.184 3.993 0.191 RESID 106 (M): C 176.961 176.961 176.184 0.777 RESID 106 (M): CA 54.873 54.873 55.942 -1.069 RESID 106 (M): CB 30.057 30.057 32.755 -2.698 RESID 106 (M): H 8.987 8.987 7.873 1.114 RESID 107 (G): N 107.787 107.787 105.154 2.633 RESID 107 (G): C 174.999 174.999 174.341 0.658 RESID 107 (G): CA 46.219 46.219 44.161 2.058 RESID 107 (G): H 7.777 7.777 7.286 0.491 RESID 108 (E): N 123.604 123.604 120.719 2.885 RESID 108 (E): HA 3.984 3.984 3.903 0.081 RESID 108 (E): C 179.574 179.574 178.380 1.194 RESID 108 (E): CA 59.944 59.944 59.716 0.228 RESID 108 (E): CB 29.939 29.939 29.608 0.331 RESID 108 (E): H 8.779 8.779 8.837 -0.058 RESID 109 (T): N 111.822 111.822 115.025 -3.203 RESID 109 (T): HA 4.176 4.176 4.166 0.010 RESID 109 (T): C 178.459 178.459 176.493 1.966 RESID 109 (T): CA 65.535 65.535 66.926 -1.391 RESID 109 (T): CB 67.945 67.945 68.183 -0.238 RESID 109 (T): H 8.576 8.576 8.291 0.285 RESID 110 (G): N 115.113 115.113 109.897 5.216 RESID 110 (G): C 175.653 175.653 175.933 -0.280 RESID 110 (G): CA 47.217 47.217 46.657 0.560 RESID 110 (G): H 8.521 8.521 8.094 0.427 RESID 111 (V): N 120.852 120.852 123.231 -2.379 RESID 111 (V): HA 3.521 3.521 3.673 -0.152 RESID 111 (V): C 179.689 179.689 178.122 1.567 RESID 111 (V): CA 67.054 67.054 66.369 0.685 RESID 111 (V): CB 31.832 31.832 31.788 0.045 RESID 111 (V): H 8.048 8.048 8.304 -0.256 RESID 112 (A): N 124.525 124.525 121.530 2.995 RESID 112 (A): HA 4.142 4.142 4.154 -0.012 RESID 112 (A): C 179.412 179.412 179.292 0.120 RESID 112 (A): CA 55.423 55.423 54.631 0.792 RESID 112 (A): CB 18.258 18.258 18.384 -0.126 RESID 112 (A): H 8.255 8.255 8.139 0.116 RESID 113 (A): N 120.490 120.490 121.727 -1.237 RESID 113 (A): HA 4.182 4.182 4.153 0.029 RESID 113 (A): C 179.965 179.965 179.150 0.815 RESID 113 (A): CA 54.970 54.970 54.861 0.109 RESID 113 (A): CB 18.063 18.063 18.476 -0.413 RESID 113 (A): H 7.861 7.861 7.951 -0.090 RESID 114 (F): N 120.157 120.157 118.053 2.104 RESID 114 (F): HA 4.057 4.057 4.229 -0.172 RESID 114 (F): C 177.765 177.765 177.822 -0.057 RESID 114 (F): CA 59.933 59.933 60.283 -0.350 RESID 114 (F): CB 39.124 39.124 39.051 0.073 RESID 114 (F): H 8.126 8.126 8.349 -0.223 RESID 115 (T): N 114.478 114.478 116.432 -1.954 RESID 115 (T): HA 3.470 3.470 3.785 -0.315 RESID 115 (T): C 176.924 176.924 176.800 0.124 RESID 115 (T): CA 67.000 67.000 67.100 -0.100 RESID 115 (T): CB 68.320 68.320 68.348 -0.028 RESID 115 (T): H 8.504 8.504 8.436 0.068 RESID 116 (N): N 119.632 119.632 119.338 0.294 RESID 116 (N): HA 4.500 4.500 4.529 -0.029 RESID 116 (N): C 176.009 176.009 176.343 -0.334 RESID 116 (N): CA 57.243 57.243 55.401 1.842 RESID 116 (N): CB 38.600 38.600 38.124 0.476 RESID 116 (N): H 8.337 8.337 7.863 0.474 RESID 117 (S): N 112.765 112.765 113.597 -0.832 RESID 117 (S): HA 4.590 4.590 4.539 0.051 RESID 117 (S): C 174.808 174.808 174.576 0.232 RESID 117 (S): CA 59.470 59.470 58.699 0.771 RESID 117 (S): CB 64.474 64.474 63.780 0.694 RESID 117 (S): H 7.424 7.424 7.472 -0.048 RESID 118 (L): N 122.210 122.210 122.766 -0.556 RESID 118 (L): CB 39.650 39.650 39.310 0.340 RESID 118 (L): H 7.195 7.195 7.219 -0.024 RESID 119 (P): HA 4.282 4.282 4.106 0.176 RESID 119 (P): C 179.207 179.207 178.823 0.384 RESID 119 (P): CA 66.239 66.239 66.199 0.040 RESID 119 (P): CB 30.970 30.970 31.283 -0.313 RESID 120 (M): N 112.465 112.465 115.175 -2.710 RESID 120 (M): HA 4.005 4.005 4.163 -0.158 RESID 120 (M): C 178.137 178.137 178.451 -0.314 RESID 120 (M): CA 58.747 58.747 57.698 1.049 RESID 120 (M): CB 32.510 32.510 31.447 1.063 RESID 120 (M): H 7.126 7.126 7.438 -0.312 RESID 121 (L): N 118.534 118.534 119.900 -1.366 RESID 121 (L): HA 3.841 3.841 3.940 -0.099 RESID 121 (L): C 180.140 180.140 179.813 0.327 RESID 121 (L): CA 57.379 57.379 57.978 -0.599 RESID 121 (L): CB 42.137 42.137 41.229 0.908 RESID 121 (L): H 7.695 7.695 7.520 0.175 RESID 122 (Q): N 119.537 119.537 119.371 0.166 RESID 122 (Q): HA 3.862 3.862 4.032 -0.170 RESID 122 (Q): C 176.722 176.722 177.816 -1.094 RESID 122 (Q): CA 58.840 58.840 58.234 0.606 RESID 122 (Q): CB 28.791 28.791 28.784 0.007 RESID 122 (Q): H 8.845 8.845 8.319 0.526 RESID 123 (Q): N 113.333 113.333 115.620 -2.287 RESID 123 (Q): HA 4.154 4.154 4.209 -0.055 RESID 123 (Q): C 174.075 174.075 175.085 -1.010 RESID 123 (Q): CA 55.009 55.009 55.559 -0.550 RESID 123 (Q): CB 29.733 29.733 28.884 0.849 RESID 123 (Q): H 6.862 6.862 7.411 -0.549 RESID 124 (K): N 114.431 114.431 114.508 -0.077 RESID 124 (K): HA 4.455 4.455 2.270 2.185 RESID 124 (K): C 174.727 174.727 175.145 -0.418 RESID 124 (K): CA 56.449 56.449 56.411 0.038 RESID 124 (K): CB 28.383 28.383 28.822 -0.439 RESID 124 (K): H 7.238 7.238 7.386 -0.148 RESID 125 (R): N 119.411 119.411 118.686 0.725 RESID 125 (R): HA 4.260 4.260 4.181 0.079 RESID 125 (R): C 177.251 177.251 176.351 0.900 RESID 125 (R): CA 53.573 53.573 54.548 -0.975 RESID 125 (R): CB 28.211 28.211 28.595 -0.383 RESID 125 (R): H 7.651 7.651 7.855 -0.204 RESID 126 (W): N 119.823 119.823 123.551 -3.728 RESID 126 (W): HA 4.322 4.322 4.261 0.061 RESID 126 (W): C 178.830 178.830 177.723 1.107 RESID 126 (W): CA 58.824 58.824 60.457 -1.633 RESID 126 (W): CB 31.461 31.461 29.306 2.155 RESID 126 (W): H 6.865 6.865 7.447 -0.582 RESID 127 (D): N 116.894 116.894 117.699 -0.805 RESID 127 (D): HA 4.400 4.400 4.410 -0.010 RESID 127 (D): C 178.748 178.748 178.545 0.203 RESID 127 (D): CA 57.685 57.685 57.993 -0.308 RESID 127 (D): CB 40.047 40.047 39.866 0.181 RESID 127 (D): H 8.598 8.598 8.860 -0.262 RESID 128 (E): N 120.788 120.788 120.310 0.478 RESID 128 (E): HA 3.974 3.974 4.031 -0.057 RESID 128 (E): C 180.057 180.057 178.246 1.811 RESID 128 (E): CA 59.526 59.526 59.082 0.444 RESID 128 (E): CB 29.871 29.871 28.773 1.098 RESID 128 (E): H 8.191 8.191 8.387 -0.196 RESID 129 (A): N 122.103 122.103 122.493 -0.390 RESID 129 (A): HA 3.970 3.970 3.930 0.040 RESID 129 (A): C 178.495 178.495 179.557 -1.062 RESID 129 (A): CA 55.043 55.043 55.258 -0.215 RESID 129 (A): CB 17.771 17.771 18.301 -0.530 RESID 129 (A): H 8.587 8.587 8.597 -0.010 RESID 130 (A): N 119.336 119.336 121.270 -1.934 RESID 130 (A): HA 4.043 4.043 3.956 0.087 RESID 130 (A): C 179.804 179.804 179.678 0.126 RESID 130 (A): CA 55.818 55.818 55.189 0.629 RESID 130 (A): CB 18.896 18.896 18.490 0.406 RESID 130 (A): H 8.235 8.235 8.094 0.141 RESID 131 (V): N 118.685 118.685 118.565 0.120 RESID 131 (V): HA 3.579 3.579 3.428 0.151 RESID 131 (V): C 178.078 178.078 178.321 -0.243 RESID 131 (V): CA 66.319 66.319 66.648 -0.329 RESID 131 (V): CB 32.135 32.135 31.522 0.613 RESID 131 (V): H 7.697 7.697 8.200 -0.503 RESID 132 (N): N 118.648 118.648 118.000 0.648 RESID 132 (N): HA 4.261 4.261 4.489 -0.228 RESID 132 (N): C 178.965 178.965 178.529 0.436 RESID 132 (N): CA 57.172 57.172 55.719 1.453 RESID 132 (N): CB 39.798 39.798 38.199 1.599 RESID 132 (N): H 7.569 7.569 8.081 -0.512 RESID 133 (L): N 120.750 120.750 120.860 -0.110 RESID 133 (L): HA 4.226 4.226 4.254 -0.028 RESID 133 (L): C 179.956 179.956 178.814 1.142 RESID 133 (L): CA 58.077 58.077 57.522 0.555 RESID 133 (L): CB 44.013 44.013 41.903 2.110 RESID 133 (L): H 8.903 8.903 8.460 0.443 RESID 134 (A): N 121.339 121.339 119.939 1.400 RESID 134 (A): HA 3.652 3.652 3.563 0.089 RESID 134 (A): C 176.582 176.582 177.482 -0.900 RESID 134 (A): CA 53.195 53.195 53.647 -0.452 RESID 134 (A): CB 17.536 17.536 18.023 -0.487 RESID 134 (A): H 7.681 7.681 7.922 -0.241 RESID 135 (K): N 116.197 116.197 117.015 -0.818 RESID 135 (K): HA 4.370 4.370 4.298 0.072 RESID 135 (K): C 176.573 176.573 176.641 -0.068 RESID 135 (K): CA 55.564 55.564 55.824 -0.260 RESID 135 (K): CB 32.696 32.696 32.629 0.067 RESID 135 (K): H 7.168 7.168 7.494 -0.326 RESID 136 (S): N 115.115 115.115 114.981 0.134 RESID 136 (S): HA 4.503 4.503 4.494 0.009 RESID 136 (S): C 174.968 174.968 175.605 -0.637 RESID 136 (S): CA 58.565 58.565 57.669 0.896 RESID 136 (S): CB 66.690 66.690 65.506 1.184 RESID 136 (S): H 7.546 7.546 7.726 -0.180 RESID 137 (R): N 122.827 122.827 122.326 0.501 RESID 137 (R): HA 4.197 4.197 4.214 -0.017 RESID 137 (R): C 178.570 178.570 178.324 0.246 RESID 137 (R): CA 59.338 59.338 59.727 -0.390 RESID 137 (R): CB 29.792 29.792 30.243 -0.451 RESID 137 (R): H 8.786 8.786 9.071 -0.285 RESID 138 (W): N 119.297 119.297 120.789 -1.492 RESID 138 (W): HA 4.078 4.078 4.454 -0.376 RESID 138 (W): C 176.101 176.101 177.640 -1.539 RESID 138 (W): CA 61.807 61.807 58.946 2.861 RESID 138 (W): CB 28.775 28.775 29.498 -0.723 RESID 138 (W): H 8.256 8.256 7.977 0.279 RESID 139 (Y): N 117.950 117.950 121.114 -3.164 RESID 139 (Y): HA 3.116 3.116 3.953 -0.837 RESID 139 (Y): C 175.615 175.615 177.583 -1.968 RESID 139 (Y): CA 60.801 60.801 62.187 -1.386 RESID 139 (Y): CB 38.816 38.816 38.346 0.471 RESID 139 (Y): H 7.786 7.786 7.935 -0.149 RESID 140 (N): N 111.511 111.511 115.952 -4.441 RESID 140 (N): HA 4.251 4.251 4.387 -0.136 RESID 140 (N): C 176.804 176.804 177.051 -0.247 RESID 140 (N): CA 55.359 55.359 55.401 -0.042 RESID 140 (N): CB 39.590 39.590 37.926 1.664 RESID 140 (N): H 7.115 7.115 7.845 -0.730 RESID 141 (Q): N 117.466 117.466 119.525 -2.059 RESID 141 (Q): HA 4.113 4.113 4.081 0.032 RESID 141 (Q): CA 57.729 57.729 57.499 0.230 RESID 141 (Q): CB 29.647 29.647 29.370 0.277 RESID 141 (Q): H 7.855 7.855 7.560 0.295 RESID 142 (T): N 110.630 110.630 109.545 1.085 RESID 142 (T): CA 56.326 56.326 58.956 -2.630 RESID 142 (T): CB 69.490 69.490 68.604 0.886 RESID 142 (T): H 6.964 6.964 7.764 -0.800 RESID 143 (P): HA 3.661 3.661 3.726 -0.065 RESID 143 (P): C 178.494 178.494 177.834 0.660 RESID 143 (P): CA 65.612 65.612 65.062 0.549 RESID 143 (P): CB 31.872 31.872 31.709 0.163 RESID 144 (N): N 116.334 116.334 116.657 -0.323 RESID 144 (N): HA 4.315 4.315 4.360 -0.045 RESID 144 (N): C 177.341 177.341 177.401 -0.060 RESID 144 (N): CA 56.668 56.668 56.302 0.366 RESID 144 (N): CB 37.666 37.666 37.800 -0.134 RESID 144 (N): H 7.971 7.971 8.464 -0.493 RESID 145 (R): N 121.642 121.642 121.032 0.610 RESID 145 (R): HA 3.930 3.930 3.986 -0.057 RESID 145 (R): C 177.087 177.087 178.208 -1.121 RESID 145 (R): CA 58.135 58.135 59.407 -1.272 RESID 145 (R): CB 31.455 31.455 30.284 1.171 RESID 145 (R): H 7.750 7.750 8.179 -0.429 RESID 146 (A): N 119.316 119.316 121.265 -1.949 RESID 146 (A): HA 3.858 3.858 4.154 -0.296 RESID 146 (A): C 179.664 179.664 179.323 0.341 RESID 146 (A): CA 55.541 55.541 55.488 0.053 RESID 146 (A): CB 20.015 20.015 18.272 1.743 RESID 146 (A): H 8.429 8.429 8.126 0.303 RESID 147 (K): N 116.714 116.714 118.216 -1.502 RESID 147 (K): HA 4.041 4.041 4.070 -0.029 RESID 147 (K): C 179.974 179.974 178.890 1.084 RESID 147 (K): CA 60.729 60.729 59.935 0.794 RESID 147 (K): CB 32.788 32.788 32.304 0.484 RESID 147 (K): H 8.253 8.253 8.153 0.100 RESID 148 (R): N 119.234 119.234 119.141 0.093 RESID 148 (R): HA 3.833 3.833 3.936 -0.103 RESID 148 (R): C 180.146 180.146 178.959 1.187 RESID 148 (R): CA 60.793 60.793 59.198 1.595 RESID 148 (R): CB 30.238 30.238 29.999 0.239 RESID 148 (R): H 7.279 7.279 7.816 -0.537 RESID 149 (V): N 125.307 125.307 120.555 4.752 RESID 149 (V): HA 3.457 3.457 3.750 -0.293 RESID 149 (V): C 178.460 178.460 178.286 0.174 RESID 149 (V): CA 68.168 68.168 66.661 1.507 RESID 149 (V): CB 32.455 32.455 31.915 0.540 RESID 149 (V): H 8.816 8.816 8.096 0.720 RESID 150 (I): N 121.097 121.097 120.942 0.155 RESID 150 (I): HA 3.886 3.886 3.925 -0.039 RESID 150 (I): C 178.378 178.378 178.164 0.214 RESID 150 (I): CA 67.368 67.368 65.864 1.504 RESID 150 (I): CB 37.699 37.699 37.864 -0.165 RESID 150 (I): H 9.547 9.547 8.901 0.646 RESID 151 (T): N 117.959 117.959 116.801 1.158 RESID 151 (T): HA 3.933 3.933 4.038 -0.105 RESID 151 (T): C 176.283 176.283 176.562 -0.279 RESID 151 (T): CA 67.403 67.403 67.650 -0.247 RESID 151 (T): CB 68.172 68.172 68.356 -0.184 RESID 151 (T): H 8.444 8.444 8.531 -0.087 RESID 152 (T): N 122.010 122.010 119.753 2.257 RESID 152 (T): HA 3.944 3.944 4.193 -0.249 RESID 152 (T): C 176.671 176.671 176.304 0.367 RESID 152 (T): CA 67.498 67.498 66.880 0.618 RESID 152 (T): H 7.964 7.964 7.771 0.193 RESID 153 (F): N 120.387 120.387 121.266 -0.879 RESID 153 (F): HA 3.953 3.953 4.105 -0.152 RESID 153 (F): C 178.321 178.321 177.422 0.899 RESID 153 (F): CA 62.709 62.709 61.756 0.953 RESID 153 (F): CB 39.340 39.340 38.417 0.923 RESID 153 (F): H 8.375 8.375 8.252 0.123 RESID 154 (R): N 118.015 118.015 119.595 -1.580 RESID 154 (R): HA 4.070 4.070 4.182 -0.112 RESID 154 (R): C 178.076 178.076 178.507 -0.431 RESID 154 (R): CA 60.362 60.362 59.922 0.440 RESID 154 (R): CB 31.546 31.546 30.582 0.964 RESID 154 (R): H 8.795 8.795 8.430 0.365 RESID 155 (T): N 104.622 104.622 108.822 -4.200 RESID 155 (T): HA 4.252 4.252 4.302 -0.050 RESID 155 (T): C 176.765 176.765 175.755 1.010 RESID 155 (T): CA 62.470 62.470 62.125 0.345 RESID 155 (T): CB 71.330 71.330 69.927 1.403 RESID 155 (T): H 8.169 8.169 7.912 0.257 RESID 156 (G): N 111.689 111.689 112.331 -0.642 RESID 156 (G): C 172.933 172.933 174.179 -1.246 RESID 156 (G): CA 46.167 46.167 45.928 0.239 RESID 156 (G): H 8.491 8.491 8.021 0.470 RESID 157 (T): N 108.301 108.301 110.531 -2.230 RESID 157 (T): HA 4.637 4.637 4.377 0.260 RESID 157 (T): C 174.086 174.086 173.026 1.060 RESID 157 (T): CA 58.748 58.748 59.401 -0.652 RESID 157 (T): CB 72.418 72.418 71.516 0.902 RESID 157 (T): H 7.603 7.603 7.259 0.344 RESID 158 (W): N 118.038 118.038 119.679 -1.641 RESID 158 (W): HA 5.064 5.064 4.932 0.132 RESID 158 (W): C 177.922 177.922 176.850 1.072 RESID 158 (W): CA 56.346 56.346 56.453 -0.106 RESID 158 (W): CB 29.779 29.779 29.362 0.417 RESID 158 (W): H 8.602 8.602 8.605 -0.003 RESID 159 (D): N 119.620 119.620 122.121 -2.501 RESID 159 (D): HA 4.193 4.193 4.458 -0.265 RESID 159 (D): C 177.407 177.407 178.079 -0.672 RESID 159 (D): CA 58.779 58.779 57.608 1.171 RESID 159 (D): CB 40.674 40.674 40.254 0.420 RESID 159 (D): H 7.909 7.909 7.817 0.092 RESID 160 (A): N 119.985 119.985 121.162 -1.177 RESID 160 (A): HA 4.201 4.201 4.176 0.025 RESID 160 (A): C 177.362 177.362 177.925 -0.563 RESID 160 (A): CA 53.729 53.729 53.654 0.075 RESID 160 (A): CB 18.618 18.618 18.523 0.095 RESID 160 (A): H 9.187 9.187 8.338 0.849 RESID 161 (Y): N 113.735 113.735 113.334 0.401 RESID 161 (Y): HA 4.247 4.247 4.639 -0.392 RESID 161 (Y): C 175.125 175.125 177.428 -2.303 RESID 161 (Y): CA 58.909 58.909 58.235 0.674 RESID 161 (Y): CB 39.856 39.856 39.416 0.440 RESID 161 (Y): H 8.061 8.061 8.010 0.051 RESID 162 (K): N 119.491 119.491 120.350 -0.859 RESID 162 (K): HA 4.149 4.149 4.230 -0.081 RESID 162 (K): C 176.030 176.030 177.875 -1.845 RESID 162 (K): CA 57.458 57.458 58.403 -0.945 RESID 162 (K): CB 29.128 29.128 32.207 -3.079 RESID 162 (K): H 7.262 7.262 7.667 -0.405 RESID 163 (N): N 117.131 117.131 115.962 1.169 RESID 163 (N): HA 4.590 4.590 4.681 -0.091 RESID 163 (N): C 173.691 173.691 175.322 -1.631 RESID 163 (N): CA 53.884 53.884 53.505 0.379 RESID 163 (N): CB 38.142 38.142 39.060 -0.918 RESID 163 (N): H 8.457 8.457 8.405 0.052 N HA C CA CB H RESID 3 (I): -3.084 0.197 -2.339 -1.350 0.265 0.312 RESID 4 (F): 3.212 -0.181 -0.992 -1.261 -0.214 -0.710 RESID 5 (E): -1.280 -0.127 -0.708 -0.517 0.950 -0.708 RESID 6 (M): -2.367 -0.477 -0.959 -0.255 1.905 -0.440 RESID 7 (L): -1.788 0.036 -0.158 0.141 0.624 -0.259 RESID 8 (R): 0.668 -0.298 1.253 1.915 0.269 0.032 RESID 9 (I): 2.264 -0.211 0.570 0.481 0.198 -0.338 RESID 10 (D): 0.474 -0.213 0.154 1.769 0.712 -0.016 RESID 11 (E): -0.416 0.076 0.874 -0.084 -0.570 0.624 RESID 12 (G): 1.380 ----- -1.836 -0.311 ----- -0.401 RESID 13 (L): -3.918 -0.579 0.448 0.049 -0.765 -0.459 RESID 14 (R): 1.639 0.028 0.076 -0.617 0.384 -0.015 RESID 15 (L): 1.786 -0.039 -2.237 -0.297 -2.534 0.173 RESID 16 (K): -4.305 0.097 -0.680 -0.328 0.733 -0.194 RESID 17 (I): -5.407 -0.184 -1.665 0.479 1.105 -0.702 RESID 18 (Y): 2.040 -0.043 -0.832 0.310 0.602 0.247 RESID 19 (K): 1.659 -0.025 -0.408 0.094 0.343 -0.159 RESID 20 (D): 1.306 -0.177 -0.296 -0.412 -0.710 -0.333 RESID 21 (T): 0.791 -0.099 0.085 0.129 -0.100 -0.669 RESID 22 (E): 0.251 -0.085 -0.785 0.669 0.586 -0.084 RESID 23 (G): 0.002 ----- -0.536 -0.095 ----- 0.013 RESID 24 (Y): 1.060 0.358 1.744 -1.222 -0.782 0.029 RESID 25 (Y): -0.809 0.042 -0.894 -0.221 2.008 -0.206 RESID 26 (T): 2.579 0.121 7.651 -0.268 0.031 0.293 RESID 27 (I): -0.215 0.030 -2.191 0.711 1.153 0.285 RESID 28 (G): -0.631 ----- 0.574 -0.074 ----- -0.245 RESID 29 (I): 8.203 0.402 0.047 -1.573 -0.878 1.493 RESID 30 (G): -4.242 ----- -1.056 1.136 ----- -0.271 RESID 31 (H): -4.321 -0.312 -0.995 1.944 -2.279 -0.105 RESID 32 (L): 3.526 0.086 0.843 0.395 -0.211 -1.267 RESID 33 (L): -0.786 0.058 -0.993 -0.256 0.323 0.279 RESID 34 (T): 0.490 0.095 -0.636 -1.083 -3.959 -0.115 RESID 35 (K): 2.481 0.273 -0.044 0.448 0.103 0.275 RESID 36 (S): 1.715 ----- ----- 0.733 0.273 0.858 RESID 37 (P): ----- 0.253 0.369 0.279 -1.291 ----- RESID 38 (S): 0.193 0.131 -0.903 -0.192 0.036 0.429 RESID 39 (L): 2.298 0.003 0.870 0.111 -0.364 0.123 RESID 40 (N): -0.674 -0.079 0.792 0.361 0.092 0.034 RESID 41 (A): 0.988 0.198 0.941 -0.060 -0.482 0.119 RESID 42 (A): -0.199 -0.126 -0.615 0.428 0.491 -0.287 RESID 43 (K): -0.829 -0.238 -1.409 0.943 0.289 0.126 RESID 44 (S): -1.184 0.091 1.287 0.369 0.169 -0.251 RESID 45 (E): -0.881 0.065 0.188 -0.571 0.021 0.107 RESID 46 (L): 0.526 -0.120 -1.012 -0.520 -0.044 -0.029 RESID 47 (D): 0.537 0.274 1.800 -0.097 -0.221 0.130 RESID 48 (K): 0.743 -0.058 -0.106 0.314 0.112 -0.182 RESID 49 (A): -0.662 -0.060 0.193 -0.077 -0.733 -0.037 RESID 50 (I): -1.135 0.033 -0.001 -1.940 -1.124 0.616 RESID 51 (G): -0.550 ----- -0.004 0.769 ----- -0.037 RESID 52 (R): -1.027 0.036 -1.001 0.267 -0.098 0.027 RESID 53 (N): -4.784 -0.250 0.498 0.329 -1.030 -0.444 RESID 54 (T): 1.582 -0.195 2.588 2.814 -0.004 0.269 RESID 55 (N): 1.576 -0.308 0.102 2.394 -0.071 1.086 RESID 56 (G): -5.202 ----- -0.833 0.019 ----- 0.861 RESID 57 (V): 1.427 -0.161 0.092 1.331 0.529 0.023 RESID 58 (I): -4.604 -0.245 0.162 0.727 -0.049 -0.511 RESID 59 (T): -3.399 -0.028 1.620 -0.283 1.139 -0.374 RESID 60 (K): -0.245 -0.118 -0.094 0.304 -0.251 0.280 RESID 61 (D): -0.881 -0.041 0.593 -0.169 0.344 -0.301 RESID 62 (E): 1.421 -0.176 0.079 -0.058 -0.107 -0.165 RESID 63 (A): -1.527 -0.065 0.950 -0.584 0.094 0.105 RESID 64 (E): 1.919 -0.092 -1.076 0.339 -0.518 0.024 RESID 65 (K): 0.654 0.056 0.593 0.476 -0.094 -0.153 RESID 66 (L): -0.575 -0.003 -1.189 -0.407 0.787 -0.277 RESID 67 (F): -1.199 0.913 -0.124 -0.965 1.024 -0.391 RESID 68 (N): 0.640 -0.116 1.205 0.519 -0.107 -0.066 RESID 69 (Q): -0.368 0.186 0.494 -0.266 -0.156 -0.327 RESID 70 (D): 2.342 0.061 1.131 -0.312 -0.087 0.293 RESID 71 (V): 4.782 0.118 -0.394 1.251 0.326 0.659 RESID 72 (D): -0.752 0.121 0.385 0.020 1.001 -0.540 RESID 73 (A): -1.659 -0.026 0.944 0.035 0.326 0.031 RESID 74 (A): 1.483 0.153 -0.570 0.018 -0.022 0.213 RESID 75 (V): -0.961 -0.029 0.142 0.099 0.357 0.258 RESID 76 (R): -1.578 -0.090 -0.096 -0.053 0.407 -0.301 RESID 77 (G): -1.590 ----- 0.317 -0.045 ----- -0.114 RESID 78 (I): -0.046 -0.050 -1.076 0.511 0.084 -0.160 RESID 79 (L): -2.341 -0.262 0.557 0.262 -0.182 -0.106 RESID 80 (R): 0.220 -0.058 -0.716 -0.118 -0.229 0.036 RESID 81 (N): 2.201 -0.039 -0.611 0.218 -0.509 0.007 RESID 82 (A): -1.602 -0.100 0.266 0.323 0.143 -0.191 RESID 83 (K): -3.165 -0.013 -1.289 -0.994 -0.178 -0.142 RESID 84 (L): -4.445 -0.025 0.055 -0.608 0.829 -1.051 RESID 85 (K): 0.090 ----- ----- 0.521 -0.535 0.004 RESID 86 (P): ----- 0.132 0.866 0.019 -0.328 ----- RESID 87 (V): -2.692 0.020 0.204 -0.864 -0.300 -0.390 RESID 88 (Y): 1.929 -0.196 -0.860 1.026 1.282 -0.251 RESID 89 (D): -0.554 -0.051 -0.297 -0.659 0.431 0.131 RESID 90 (S): -0.660 0.094 -0.559 -0.003 1.149 -0.259 RESID 91 (L): -0.098 -0.097 -0.425 1.068 -0.319 0.118 RESID 92 (D): -5.773 0.088 -1.352 -1.377 0.691 -1.013 RESID 93 (A): -2.280 -0.301 0.146 1.416 0.452 0.145 RESID 94 (V): 0.550 -0.203 -0.733 -0.062 -0.199 -0.004 RESID 95 (R): 0.465 -0.372 -0.362 1.020 0.458 -0.357 RESID 96 (R): -1.272 -0.322 -0.552 1.267 0.821 0.248 RESID 97 (A): -1.060 -0.019 -0.196 0.211 -0.006 -0.416 RESID 98 (A): -1.785 -0.181 -1.786 0.961 -1.653 -0.084 RESID 99 (A): -1.688 -0.527 -1.702 0.275 -0.203 0.019 RESID 100 (I): -0.882 -0.383 -0.064 -0.205 -0.732 -0.085 RESID 101 (N): -0.416 -0.732 -0.486 1.792 -0.025 0.544 RESID 102 (M): -3.598 -0.454 0.997 3.898 1.245 -0.241 RESID 103 (V): -1.345 -0.171 0.894 1.136 -1.467 0.093 RESID 104 (F): 1.682 -0.351 2.083 2.947 2.176 0.632 RESID 105 (Q): 0.245 -0.246 -0.414 1.306 0.685 0.205 RESID 106 (M): -1.306 0.191 0.777 -1.069 -2.698 1.114 RESID 107 (G): 2.633 ----- 0.658 2.058 ----- 0.491 RESID 108 (E): 2.885 0.081 1.194 0.228 0.331 -0.058 RESID 109 (T): -3.203 0.010 1.966 -1.391 -0.238 0.285 RESID 110 (G): 5.216 ----- -0.280 0.560 ----- 0.427 RESID 111 (V): -2.379 -0.152 1.567 0.685 0.045 -0.256 RESID 112 (A): 2.995 -0.012 0.120 0.792 -0.126 0.116 RESID 113 (A): -1.237 0.029 0.815 0.109 -0.413 -0.090 RESID 114 (F): 2.104 -0.172 -0.057 -0.350 0.073 -0.223 RESID 115 (T): -1.954 -0.315 0.124 -0.100 -0.028 0.068 RESID 116 (N): 0.294 -0.029 -0.334 1.842 0.476 0.474 RESID 117 (S): -0.832 0.051 0.232 0.771 0.694 -0.048 RESID 118 (L): -0.556 ----- ----- ----- 0.340 -0.024 RESID 119 (P): ----- 0.176 0.384 0.040 -0.313 ----- RESID 120 (M): -2.710 -0.158 -0.314 1.049 1.063 -0.312 RESID 121 (L): -1.366 -0.099 0.327 -0.599 0.908 0.175 RESID 122 (Q): 0.166 -0.170 -1.094 0.606 0.007 0.526 RESID 123 (Q): -2.287 -0.055 -1.010 -0.550 0.849 -0.549 RESID 124 (K): -0.077 2.185 -0.418 0.038 -0.439 -0.148 RESID 125 (R): 0.725 0.079 0.900 -0.975 -0.383 -0.204 RESID 126 (W): -3.728 0.061 1.107 -1.633 2.155 -0.582 RESID 127 (D): -0.805 -0.010 0.203 -0.308 0.181 -0.262 RESID 128 (E): 0.478 -0.057 1.811 0.444 1.098 -0.196 RESID 129 (A): -0.390 0.040 -1.062 -0.215 -0.530 -0.010 RESID 130 (A): -1.934 0.087 0.126 0.629 0.406 0.141 RESID 131 (V): 0.120 0.151 -0.243 -0.329 0.613 -0.503 RESID 132 (N): 0.648 -0.228 0.436 1.453 1.599 -0.512 RESID 133 (L): -0.110 -0.028 1.142 0.555 2.110 0.443 RESID 134 (A): 1.400 0.089 -0.900 -0.452 -0.487 -0.241 RESID 135 (K): -0.818 0.072 -0.068 -0.260 0.067 -0.326 RESID 136 (S): 0.134 0.009 -0.637 0.896 1.184 -0.180 RESID 137 (R): 0.501 -0.017 0.246 -0.390 -0.451 -0.285 RESID 138 (W): -1.492 -0.376 -1.539 2.861 -0.723 0.279 RESID 139 (Y): -3.164 -0.837 -1.968 -1.386 0.471 -0.149 RESID 140 (N): -4.441 -0.136 -0.247 -0.042 1.664 -0.730 RESID 141 (Q): -2.059 0.032 ----- 0.230 0.277 0.295 RESID 142 (T): 1.085 ----- ----- -2.630 0.886 -0.800 RESID 143 (P): ----- -0.065 0.660 0.549 0.163 ----- RESID 144 (N): -0.323 -0.045 -0.060 0.366 -0.134 -0.493 RESID 145 (R): 0.610 -0.057 -1.121 -1.272 1.171 -0.429 RESID 146 (A): -1.949 -0.296 0.341 0.053 1.743 0.303 RESID 147 (K): -1.502 -0.029 1.084 0.794 0.484 0.100 RESID 148 (R): 0.093 -0.103 1.187 1.595 0.239 -0.537 RESID 149 (V): 4.752 -0.293 0.174 1.507 0.540 0.720 RESID 150 (I): 0.155 -0.039 0.214 1.504 -0.165 0.646 RESID 151 (T): 1.158 -0.105 -0.279 -0.247 -0.184 -0.087 RESID 152 (T): 2.257 -0.249 0.367 0.618 ----- 0.193 RESID 153 (F): -0.879 -0.152 0.899 0.953 0.923 0.123 RESID 154 (R): -1.580 -0.112 -0.431 0.440 0.964 0.365 RESID 155 (T): -4.200 -0.050 1.010 0.345 1.403 0.257 RESID 156 (G): -0.642 ----- -1.246 0.239 ----- 0.470 RESID 157 (T): -2.230 0.260 1.060 -0.652 0.902 0.344 RESID 158 (W): -1.641 0.132 1.072 -0.106 0.417 -0.003 RESID 159 (D): -2.501 -0.265 -0.672 1.171 0.420 0.092 RESID 160 (A): -1.177 0.025 -0.563 0.075 0.095 0.849 RESID 161 (Y): 0.401 -0.392 -2.303 0.674 0.440 0.051 RESID 162 (K): -0.859 -0.081 -1.845 -0.945 -3.079 -0.405 RESID 163 (N): 1.169 -0.091 -1.631 0.379 -0.918 0.052 DATA CS_STAT_INFO N RMS: 2.211 ppm Count: 158 Average Difference: 0.418 +/- 2.178 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 167 Average Difference: 0.032 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 1.129 ppm Count: 157 Average Difference: 0.022 +/- 1.133 ppm DATA CS_STAT_INFO CA RMS: 0.963 ppm Count: 161 Average Difference: -0.220 +/- 0.940 ppm DATA CS_STAT_INFO CB RMS: 0.911 ppm Count: 151 Average Difference: -0.133 +/- 0.905 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 158 Average Difference: 0.028 +/- 0.413 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (N): N 115.826 115.826 119.811 -3.985 RESID 2 (N): HA 4.467 4.467 4.578 -0.111 RESID 2 (N): C 174.640 174.640 174.606 0.034 RESID 2 (N): CA 51.914 51.914 52.055 -0.141 RESID 2 (N): CB 40.244 40.244 40.056 0.188 RESID 2 (N): H 6.923 6.923 7.738 -0.815 RESID 3 (I): N 116.880 116.880 119.961 -3.081 RESID 3 (I): HA 4.077 4.077 3.889 0.188 RESID 3 (I): C 174.099 174.099 176.445 -2.346 RESID 3 (I): CA 61.631 61.631 63.011 -1.380 RESID 3 (I): CB 38.192 38.192 37.946 0.246 RESID 3 (I): H 8.815 8.815 8.503 0.312 RESID 4 (F): N 121.992 121.992 118.809 3.183 RESID 4 (F): HA 4.029 4.029 4.199 -0.170 RESID 4 (F): C 177.093 177.093 178.078 -0.985 RESID 4 (F): CA 61.008 61.008 62.297 -1.289 RESID 4 (F): CB 38.160 38.160 38.398 -0.238 RESID 4 (F): H 7.336 7.336 8.042 -0.706 RESID 5 (E): N 118.284 118.284 119.565 -1.281 RESID 5 (E): HA 3.781 3.781 3.907 -0.126 RESID 5 (E): C 178.340 178.340 179.038 -0.698 RESID 5 (E): CA 58.649 58.649 59.168 -0.519 RESID 5 (E): CB 30.356 30.356 29.409 0.947 RESID 5 (E): H 7.892 7.892 8.601 -0.709 RESID 6 (M): N 118.546 118.546 120.953 -2.407 RESID 6 (M): HA 3.314 3.314 3.788 -0.474 RESID 6 (M): C 177.078 177.078 178.032 -0.954 RESID 6 (M): CA 58.988 58.988 59.247 -0.259 RESID 6 (M): CB 34.498 34.498 32.589 1.909 RESID 6 (M): H 7.946 7.946 8.395 -0.449 RESID 7 (L): N 116.516 116.516 118.420 -1.904 RESID 7 (L): HA 3.968 3.968 3.921 0.047 RESID 7 (L): C 178.579 178.579 178.684 -0.105 RESID 7 (L): CA 57.605 57.605 57.476 0.129 RESID 7 (L): CB 41.894 41.894 41.334 0.560 RESID 7 (L): H 7.969 7.969 8.235 -0.266 RESID 8 (R): N 120.793 120.793 120.096 0.697 RESID 8 (R): HA 3.559 3.559 3.834 -0.275 RESID 8 (R): C 180.018 180.018 178.751 1.267 RESID 8 (R): CA 60.246 60.246 58.317 1.929 RESID 8 (R): CB 29.518 29.518 29.236 0.282 RESID 8 (R): H 8.161 8.161 8.117 0.044 RESID 9 (I): N 120.805 120.805 118.566 2.239 RESID 9 (I): HA 3.573 3.573 3.771 -0.198 RESID 9 (I): C 177.878 177.878 177.304 0.574 RESID 9 (I): CA 65.276 65.276 64.801 0.475 RESID 9 (I): CB 38.273 38.273 38.064 0.209 RESID 9 (I): H 7.628 7.628 7.958 -0.330 RESID 10 (D): N 118.172 118.172 117.683 0.489 RESID 10 (D): HA 4.406 4.406 4.592 -0.186 RESID 10 (D): C 178.041 178.041 177.750 0.291 RESID 10 (D): CA 58.294 58.294 56.346 1.948 RESID 10 (D): CB 41.871 41.871 41.103 0.768 RESID 10 (D): H 7.999 7.999 8.010 -0.011 RESID 11 (E): N 115.562 115.562 116.120 -0.558 RESID 11 (E): HA 4.641 4.641 4.561 0.080 RESID 11 (E): C 178.197 178.197 177.172 1.025 RESID 11 (E): CA 56.104 56.104 56.274 -0.170 RESID 11 (E): CB 31.095 31.095 31.832 -0.738 RESID 11 (E): H 8.855 8.855 8.212 0.643 RESID 12 (G): N 109.971 109.971 108.573 1.398 RESID 12 (G): C 170.049 170.049 171.865 -1.816 RESID 12 (G): CA 44.694 44.694 44.994 -0.300 RESID 12 (G): H 7.550 7.550 7.935 -0.385 RESID 13 (L): N 117.547 117.547 121.456 -3.909 RESID 13 (L): HA 4.458 4.458 5.032 -0.574 RESID 13 (L): C 175.566 175.566 175.115 0.451 RESID 13 (L): CA 54.572 54.572 54.517 0.055 RESID 13 (L): CB 43.867 43.867 44.629 -0.762 RESID 13 (L): H 7.755 7.755 8.207 -0.452 RESID 14 (R): N 126.722 126.722 125.081 1.641 RESID 14 (R): HA 4.685 4.685 4.654 0.031 RESID 14 (R): C 175.979 175.979 175.904 0.075 RESID 14 (R): CA 54.263 54.263 54.878 -0.615 RESID 14 (R): CB 32.818 32.818 32.431 0.387 RESID 14 (R): H 8.214 8.214 8.227 -0.013 RESID 15 (L): N 123.112 123.112 121.327 1.785 RESID 15 (L): HA 4.345 4.345 4.388 -0.043 RESID 15 (L): C 173.808 173.808 176.047 -2.239 RESID 15 (L): CA 54.773 54.773 55.072 -0.299 RESID 15 (L): CB 39.772 39.772 42.308 -2.536 RESID 15 (L): H 8.823 8.823 8.650 0.173 RESID 16 (K): N 115.048 115.048 119.353 -4.305 RESID 16 (K): HA 5.356 5.356 5.260 0.096 RESID 16 (K): C 176.072 176.072 176.751 -0.679 RESID 16 (K): CA 53.873 53.873 54.201 -0.328 RESID 16 (K): CB 35.961 35.961 35.227 0.734 RESID 16 (K): H 7.124 7.124 7.318 -0.194 RESID 17 (I): N 120.916 120.916 126.321 -5.405 RESID 17 (I): HA 4.108 4.108 4.288 -0.180 RESID 17 (I): C 174.826 174.826 176.488 -1.662 RESID 17 (I): CA 63.946 63.946 63.464 0.482 RESID 17 (I): CB 38.482 38.482 37.373 1.109 RESID 17 (I): H 7.555 7.555 8.257 -0.702 RESID 18 (Y): N 128.021 128.021 125.977 2.044 RESID 18 (Y): HA 5.076 5.076 5.113 -0.037 RESID 18 (Y): C 172.698 172.698 173.521 -0.823 RESID 18 (Y): CA 55.606 55.606 55.290 0.316 RESID 18 (Y): CB 41.514 41.514 40.906 0.608 RESID 18 (Y): H 9.340 9.340 9.087 0.253 RESID 19 (K): N 122.578 122.578 120.907 1.671 RESID 19 (K): HA 4.533 4.533 4.547 -0.014 RESID 19 (K): C 175.823 175.823 176.215 -0.392 RESID 19 (K): CA 55.106 55.106 54.999 0.106 RESID 19 (K): CB 34.220 34.220 33.866 0.354 RESID 19 (K): H 8.260 8.260 8.409 -0.149 RESID 20 (D): N 125.695 125.695 124.354 1.341 RESID 20 (D): HA 4.591 4.591 4.737 -0.146 RESID 20 (D): C 178.065 178.065 178.307 -0.242 RESID 20 (D): CA 52.784 52.784 53.181 -0.397 RESID 20 (D): CB 40.920 40.920 41.620 -0.700 RESID 20 (D): H 8.517 8.517 8.827 -0.310 RESID 21 (T): N 110.206 110.206 109.378 0.828 RESID 21 (T): HA 3.982 3.982 4.039 -0.057 RESID 21 (T): C 175.854 175.854 175.710 0.144 RESID 21 (T): CA 65.025 65.025 64.849 0.176 RESID 21 (T): CB 68.796 68.796 68.813 -0.017 RESID 21 (T): H 7.953 7.953 8.535 -0.582 RESID 22 (E): N 120.359 120.359 119.934 0.425 RESID 22 (E): HA 4.173 4.173 4.251 -0.078 RESID 22 (E): C 175.597 175.597 176.339 -0.742 RESID 22 (E): CA 56.298 56.298 55.858 0.440 RESID 22 (E): CB 30.353 30.353 29.947 0.406 RESID 22 (E): H 8.013 8.013 8.098 -0.085 RESID 23 (G): N 106.729 106.729 106.726 0.003 RESID 23 (G): C 173.526 173.526 174.047 -0.521 RESID 23 (G): CA 44.966 44.966 45.041 -0.075 RESID 23 (G): H 7.841 7.841 7.797 0.044 RESID 24 (Y): N 120.577 120.577 119.504 1.073 RESID 24 (Y): HA 4.875 4.875 4.509 0.366 RESID 24 (Y): C 177.535 177.535 175.782 1.753 RESID 24 (Y): CA 55.243 55.243 56.459 -1.216 RESID 24 (Y): CB 38.301 38.301 39.078 -0.777 RESID 24 (Y): H 8.116 8.116 8.064 0.052 RESID 25 (Y): N 122.385 122.385 123.185 -0.800 RESID 25 (Y): HA 4.935 4.935 4.884 0.051 RESID 25 (Y): C 175.310 175.310 176.194 -0.884 RESID 25 (Y): CA 59.794 59.794 60.005 -0.211 RESID 25 (Y): CB 39.893 39.893 37.876 2.017 RESID 25 (Y): H 8.679 8.679 8.878 -0.199 RESID 26 (T): N 120.628 120.628 118.030 2.598 RESID 26 (T): HA 5.179 5.179 5.035 0.144 RESID 26 (T): C 180.259 180.259 172.599 7.660 RESID 26 (T): CA 61.015 61.015 61.265 -0.250 RESID 26 (T): CB 72.424 72.424 72.380 0.044 RESID 26 (T): H 9.362 9.362 9.059 0.303 RESID 27 (I): N 120.468 120.468 120.664 -0.196 RESID 27 (I): HA 4.546 4.546 4.514 0.032 RESID 27 (I): C 172.440 172.440 174.640 -2.200 RESID 27 (I): CA 60.507 60.507 59.797 0.710 RESID 27 (I): CB 43.183 43.183 42.033 1.150 RESID 27 (I): H 8.814 8.814 8.508 0.306 RESID 28 (G): N 112.172 112.172 112.810 -0.638 RESID 28 (G): C 174.772 174.772 174.201 0.571 RESID 28 (G): CA 45.997 45.997 46.080 -0.082 RESID 28 (G): H 8.553 8.553 8.803 -0.250 RESID 29 (I): N 133.320 133.320 125.122 8.198 RESID 29 (I): HA 4.826 4.826 4.416 0.410 RESID 29 (I): C 176.677 176.677 176.637 0.040 RESID 29 (I): CA 59.212 59.212 60.778 -1.565 RESID 29 (I): CB 35.861 35.861 36.721 -0.860 RESID 29 (I): H 10.142 10.142 8.659 1.483 RESID 30 (G): N 108.192 108.192 112.516 -4.324 RESID 30 (G): C 173.131 173.131 174.303 -1.172 RESID 30 (G): CA 47.191 47.191 46.102 1.089 RESID 30 (G): H 8.121 8.121 8.402 -0.281 RESID 31 (H): N 115.740 115.740 120.171 -4.431 RESID 31 (H): HA 4.301 4.301 4.631 -0.330 RESID 31 (H): C 173.495 173.495 174.597 -1.102 RESID 31 (H): CA 56.674 56.674 54.727 1.947 RESID 31 (H): CB 27.571 27.571 29.885 -2.314 RESID 31 (H): H 8.266 8.266 8.414 -0.148 RESID 32 (L): N 132.140 132.140 128.644 3.496 RESID 32 (L): HA 4.089 4.089 3.987 0.102 RESID 32 (L): C 176.486 176.486 175.629 0.857 RESID 32 (L): CA 55.840 55.840 55.441 0.399 RESID 32 (L): CB 41.934 41.934 42.211 -0.277 RESID 32 (L): H 7.873 7.873 8.276 -0.403 RESID 33 (L): N 125.594 125.594 126.265 -0.671 RESID 33 (L): HA 4.436 4.436 4.343 0.093 RESID 33 (L): C 176.139 176.139 177.123 -0.984 RESID 33 (L): CA 55.682 55.682 55.886 -0.204 RESID 33 (L): CB 43.449 43.449 43.084 0.366 RESID 33 (L): H 9.060 9.060 8.764 0.296 RESID 34 (T): N 109.512 109.512 109.026 0.486 RESID 34 (T): HA 4.485 4.485 4.392 0.093 RESID 34 (T): C 171.666 171.666 172.298 -0.632 RESID 34 (T): CA 60.278 60.278 61.373 -1.095 RESID 34 (T): CB 67.479 67.479 71.454 -3.975 RESID 34 (T): H 7.266 7.266 7.373 -0.107 RESID 35 (K): N 125.041 125.041 122.544 2.497 RESID 35 (K): HA 4.294 4.294 4.023 0.271 RESID 35 (K): C 176.714 176.714 176.752 -0.038 RESID 35 (K): CA 56.355 56.355 55.903 0.452 RESID 35 (K): CB 32.386 32.386 32.287 0.099 RESID 35 (K): H 8.556 8.556 8.285 0.271 RESID 36 (S): N 119.417 119.417 117.683 1.734 RESID 36 (S): CA 57.016 57.016 56.292 0.723 RESID 36 (S): CB 64.053 64.053 63.779 0.274 RESID 36 (S): H 8.671 8.671 7.787 0.884 RESID 37 (P): HA 4.834 4.834 4.579 0.255 RESID 37 (P): C 177.182 177.182 176.805 0.377 RESID 37 (P): CA 63.717 63.717 63.432 0.285 RESID 37 (P): CB 30.652 30.652 31.941 -1.289 RESID 38 (S): N 116.310 116.310 116.093 0.217 RESID 38 (S): HA 4.703 4.703 4.569 0.134 RESID 38 (S): C 174.405 174.405 175.314 -0.909 RESID 38 (S): CA 56.494 56.494 56.686 -0.192 RESID 38 (S): CB 63.608 63.608 63.582 0.026 RESID 38 (S): H 8.189 8.189 7.749 0.440 RESID 39 (L): N 132.784 132.784 130.482 2.302 RESID 39 (L): HA 3.355 3.355 3.349 0.006 RESID 39 (L): C 178.441 178.441 177.568 0.873 RESID 39 (L): CA 57.258 57.258 57.142 0.116 RESID 39 (L): CB 41.485 41.485 41.847 -0.362 RESID 39 (L): H 8.916 8.916 8.791 0.125 RESID 40 (N): N 116.840 116.840 117.515 -0.675 RESID 40 (N): HA 4.263 4.263 4.341 -0.078 RESID 40 (N): C 178.226 178.226 177.435 0.791 RESID 40 (N): CA 56.338 56.338 55.976 0.362 RESID 40 (N): CB 37.723 37.723 37.631 0.092 RESID 40 (N): H 8.255 8.255 8.219 0.036 RESID 41 (A): N 123.964 123.964 122.976 0.988 RESID 41 (A): HA 4.194 4.194 3.996 0.198 RESID 41 (A): C 179.835 179.835 178.893 0.942 RESID 41 (A): CA 54.868 54.868 54.928 -0.060 RESID 41 (A): CB 17.872 17.872 18.354 -0.482 RESID 41 (A): H 7.710 7.710 7.595 0.115 RESID 42 (A): N 121.099 121.099 121.296 -0.197 RESID 42 (A): HA 3.750 3.750 3.872 -0.122 RESID 42 (A): C 178.838 178.838 179.451 -0.613 RESID 42 (A): CA 55.533 55.533 55.102 0.431 RESID 42 (A): CB 18.576 18.576 18.080 0.496 RESID 42 (A): H 7.571 7.571 7.856 -0.285 RESID 43 (K): N 117.308 117.308 118.137 -0.829 RESID 43 (K): HA 3.654 3.654 3.892 -0.238 RESID 43 (K): C 177.511 177.511 178.921 -1.410 RESID 43 (K): CA 60.659 60.659 59.715 0.944 RESID 43 (K): CB 32.427 32.427 32.138 0.289 RESID 43 (K): H 8.377 8.377 8.250 0.127 RESID 44 (S): N 114.066 114.066 115.251 -1.185 RESID 44 (S): HA 4.256 4.256 4.166 0.090 RESID 44 (S): C 177.894 177.894 176.608 1.286 RESID 44 (S): CA 61.764 61.764 61.395 0.369 RESID 44 (S): CB 62.722 62.722 62.553 0.169 RESID 44 (S): H 7.895 7.895 8.146 -0.251 RESID 45 (E): N 120.349 120.349 121.230 -0.881 RESID 45 (E): HA 4.107 4.107 4.043 0.063 RESID 45 (E): C 179.336 179.336 179.150 0.186 RESID 45 (E): CA 58.426 58.426 58.999 -0.573 RESID 45 (E): CB 29.348 29.348 29.327 0.021 RESID 45 (E): H 7.988 7.988 7.881 0.107 RESID 46 (L): N 122.887 122.887 122.341 0.546 RESID 46 (L): HA 3.938 3.938 4.063 -0.125 RESID 46 (L): C 177.291 177.291 178.301 -1.010 RESID 46 (L): CA 57.649 57.649 58.187 -0.538 RESID 46 (L): CB 41.616 41.616 41.660 -0.044 RESID 46 (L): H 8.286 8.286 8.318 -0.032 RESID 47 (D): N 120.418 120.418 119.881 0.537 RESID 47 (D): HA 4.760 4.760 4.490 0.270 RESID 47 (D): C 180.926 180.926 179.128 1.798 RESID 47 (D): CA 57.318 57.318 57.420 -0.102 RESID 47 (D): CB 40.029 40.029 40.254 -0.225 RESID 47 (D): H 8.553 8.553 8.426 0.127 RESID 48 (K): N 120.743 120.743 120.007 0.736 RESID 48 (K): HA 4.003 4.003 4.063 -0.060 RESID 48 (K): C 178.198 178.198 178.306 -0.108 RESID 48 (K): CA 59.181 59.181 58.870 0.311 RESID 48 (K): CB 32.704 32.704 32.593 0.111 RESID 48 (K): H 7.747 7.747 7.932 -0.185 RESID 49 (A): N 121.258 121.258 121.930 -0.672 RESID 49 (A): HA 4.156 4.156 4.214 -0.058 RESID 49 (A): C 179.386 179.386 179.199 0.187 RESID 49 (A): CA 54.472 54.472 54.551 -0.079 RESID 49 (A): CB 18.234 18.234 18.974 -0.740 RESID 49 (A): H 7.925 7.925 7.967 -0.042 RESID 50 (I): N 114.806 114.806 115.950 -1.144 RESID 50 (I): HA 4.078 4.078 4.053 0.025 RESID 50 (I): C 177.205 177.205 177.211 -0.006 RESID 50 (I): CA 59.102 59.102 61.050 -1.948 RESID 50 (I): CB 37.294 37.294 38.428 -1.134 RESID 50 (I): H 8.323 8.323 7.715 0.608 RESID 51 (G): N 109.238 109.238 109.793 -0.555 RESID 51 (G): C 173.771 173.771 173.778 -0.007 RESID 51 (G): CA 45.922 45.922 45.156 0.767 RESID 51 (G): H 8.340 8.340 8.381 -0.041 RESID 52 (R): N 115.526 115.526 116.558 -1.032 RESID 52 (R): HA 4.557 4.557 4.523 0.034 RESID 52 (R): C 172.391 172.391 173.394 -1.003 RESID 52 (R): CA 54.080 54.080 53.816 0.264 RESID 52 (R): CB 32.207 32.207 32.308 -0.101 RESID 52 (R): H 7.656 7.656 7.633 0.023 RESID 53 (N): N 115.684 115.684 120.467 -4.783 RESID 53 (N): HA 4.696 4.696 4.948 -0.252 RESID 53 (N): C 175.491 175.491 174.998 0.493 RESID 53 (N): CA 53.151 53.151 52.826 0.325 RESID 53 (N): CB 37.677 37.677 38.708 -1.031 RESID 53 (N): H 8.241 8.241 8.687 -0.446 RESID 54 (T): N 119.609 119.609 118.043 1.566 RESID 54 (T): HA 4.300 4.300 4.498 -0.198 RESID 54 (T): C 177.264 177.264 174.679 2.585 RESID 54 (T): CA 63.701 63.701 60.888 2.813 RESID 54 (T): CB 70.615 70.615 70.635 -0.020 RESID 54 (T): H 9.034 9.034 8.774 0.260 RESID 55 (N): N 120.027 120.027 118.455 1.572 RESID 55 (N): HA 4.384 4.384 4.693 -0.309 RESID 55 (N): C 175.774 175.774 175.677 0.097 RESID 55 (N): CA 54.426 54.426 52.037 2.389 RESID 55 (N): CB 38.645 38.645 38.721 -0.076 RESID 55 (N): H 9.426 9.426 8.342 1.084 RESID 56 (G): N 103.056 103.056 108.276 -5.220 RESID 56 (G): C 172.072 172.072 172.902 -0.830 RESID 56 (G): CA 46.186 46.186 46.169 0.017 RESID 56 (G): H 8.662 8.662 7.815 0.847 RESID 57 (V): N 119.999 119.999 118.575 1.424 RESID 57 (V): HA 5.129 5.129 5.293 -0.164 RESID 57 (V): C 174.971 174.971 174.879 0.092 RESID 57 (V): CA 61.021 61.021 59.692 1.329 RESID 57 (V): CB 35.171 35.171 34.645 0.526 RESID 57 (V): H 7.444 7.444 7.424 0.020 RESID 58 (I): N 116.746 116.746 121.349 -4.603 RESID 58 (I): HA 4.846 4.846 5.097 -0.251 RESID 58 (I): C 175.376 175.376 175.217 0.159 RESID 58 (I): CA 58.639 58.639 57.919 0.720 RESID 58 (I): CB 41.872 41.872 41.932 -0.060 RESID 58 (I): H 8.562 8.562 9.077 -0.515 RESID 59 (T): N 109.208 109.208 112.617 -3.409 RESID 59 (T): HA 4.632 4.632 4.663 -0.031 RESID 59 (T): C 176.431 176.431 174.817 1.614 RESID 59 (T): CA 59.899 59.899 60.188 -0.289 RESID 59 (T): CB 71.419 71.419 70.299 1.120 RESID 59 (T): H 8.682 8.682 9.061 -0.379 RESID 60 (K): N 121.442 121.442 121.695 -0.253 RESID 60 (K): HA 3.839 3.839 3.961 -0.122 RESID 60 (K): C 178.238 178.238 178.334 -0.096 RESID 60 (K): CA 60.763 60.763 60.466 0.297 RESID 60 (K): CB 32.016 32.016 32.267 -0.251 RESID 60 (K): H 9.097 9.097 8.820 0.277 RESID 61 (D): N 117.513 117.513 118.416 -0.903 RESID 61 (D): HA 4.367 4.367 4.411 -0.044 RESID 61 (D): C 179.613 179.613 179.030 0.583 RESID 61 (D): CA 57.355 57.355 57.525 -0.170 RESID 61 (D): CB 40.521 40.521 40.179 0.342 RESID 61 (D): H 8.234 8.234 8.535 -0.301 RESID 62 (E): N 121.613 121.613 120.199 1.414 RESID 62 (E): HA 3.889 3.889 4.072 -0.183 RESID 62 (E): C 178.900 178.900 178.835 0.065 RESID 62 (E): CA 59.050 59.050 59.118 -0.068 RESID 62 (E): CB 29.483 29.483 29.600 -0.117 RESID 62 (E): H 7.725 7.725 7.911 -0.186 RESID 63 (A): N 121.265 121.265 122.803 -1.538 RESID 63 (A): HA 3.884 3.884 3.968 -0.084 RESID 63 (A): C 180.712 180.712 179.772 0.940 RESID 63 (A): CA 55.102 55.102 55.699 -0.597 RESID 63 (A): CB 18.491 18.491 18.406 0.085 RESID 63 (A): H 8.500 8.500 8.404 0.096 RESID 64 (E): N 120.135 120.135 118.223 1.912 RESID 64 (E): HA 4.094 4.094 4.192 -0.098 RESID 64 (E): C 177.848 177.848 178.927 -1.079 RESID 64 (E): CA 59.757 59.757 59.423 0.334 RESID 64 (E): CB 29.113 29.113 29.634 -0.521 RESID 64 (E): H 8.412 8.412 8.394 0.018 RESID 65 (K): N 122.023 122.023 121.373 0.650 RESID 65 (K): HA 4.152 4.152 4.096 0.056 RESID 65 (K): C 179.601 179.601 179.007 0.594 RESID 65 (K): CA 60.118 60.118 59.644 0.474 RESID 65 (K): CB 32.320 32.320 32.417 -0.097 RESID 65 (K): H 7.853 7.853 8.011 -0.158 RESID 66 (L): N 118.739 118.739 119.324 -0.585 RESID 66 (L): HA 3.933 3.933 3.921 0.012 RESID 66 (L): C 177.920 177.920 179.097 -1.177 RESID 66 (L): CA 57.502 57.502 57.906 -0.404 RESID 66 (L): CB 42.380 42.380 41.618 0.762 RESID 66 (L): H 7.822 7.822 8.109 -0.287 RESID 67 (F): N 119.050 119.050 120.251 -1.201 RESID 67 (F): HA 5.195 5.195 4.297 0.898 RESID 67 (F): C 177.421 177.421 177.563 -0.142 RESID 67 (F): CA 59.933 59.933 60.819 -0.886 RESID 67 (F): CB 39.975 39.975 38.944 1.031 RESID 67 (F): H 8.075 8.075 8.473 -0.398 RESID 68 (N): N 118.041 118.041 117.407 0.634 RESID 68 (N): HA 4.249 4.249 4.376 -0.127 RESID 68 (N): C 178.777 178.777 177.572 1.205 RESID 68 (N): CA 57.058 57.058 56.543 0.515 RESID 68 (N): CB 38.491 38.491 38.599 -0.108 RESID 68 (N): H 8.505 8.505 8.572 -0.067 RESID 69 (Q): N 118.812 118.812 119.173 -0.361 RESID 69 (Q): HA 4.179 4.179 3.986 0.193 RESID 69 (Q): C 178.938 178.938 178.429 0.509 RESID 69 (Q): CA 58.889 58.889 59.145 -0.256 RESID 69 (Q): CB 28.552 28.552 28.692 -0.140 RESID 69 (Q): H 7.763 7.763 8.083 -0.320 RESID 70 (D): N 123.281 123.281 120.325 2.956 RESID 70 (D): HA 4.499 4.499 4.409 0.090 RESID 70 (D): C 180.101 180.101 179.036 1.065 RESID 70 (D): CA 57.042 57.042 57.169 -0.127 RESID 70 (D): CB 40.440 40.440 40.471 -0.031 RESID 70 (D): H 8.757 8.757 8.385 0.372 RESID 71 (V): N 125.532 125.532 120.708 4.824 RESID 71 (V): HA 3.596 3.596 3.469 0.127 RESID 71 (V): C 177.160 177.160 177.550 -0.390 RESID 71 (V): CA 68.009 68.009 66.762 1.247 RESID 71 (V): CB 31.583 31.583 31.240 0.343 RESID 71 (V): H 9.015 9.015 8.348 0.667 RESID 72 (D): N 119.221 119.221 119.977 -0.756 RESID 72 (D): HA 4.362 4.362 4.241 0.121 RESID 72 (D): C 178.561 178.561 178.179 0.382 RESID 72 (D): CA 57.323 57.323 57.297 0.026 RESID 72 (D): CB 41.083 41.083 40.079 1.004 RESID 72 (D): H 7.599 7.599 8.139 -0.540 RESID 73 (A): N 120.038 120.038 121.698 -1.660 RESID 73 (A): HA 3.999 3.999 4.026 -0.027 RESID 73 (A): C 180.491 180.491 179.546 0.945 RESID 73 (A): CA 55.086 55.086 55.045 0.041 RESID 73 (A): CB 18.522 18.522 18.198 0.324 RESID 73 (A): H 8.276 8.276 8.240 0.036 RESID 74 (A): N 123.435 123.435 121.952 1.483 RESID 74 (A): HA 4.163 4.163 4.014 0.149 RESID 74 (A): C 178.997 178.997 179.596 -0.599 RESID 74 (A): CA 54.827 54.827 54.827 0.000 RESID 74 (A): CB 18.430 18.430 18.428 0.002 RESID 74 (A): H 7.925 7.925 7.708 0.217 RESID 75 (V): N 118.091 118.091 119.428 -1.337 RESID 75 (V): HA 3.231 3.231 3.298 -0.067 RESID 75 (V): C 178.108 178.108 177.664 0.444 RESID 75 (V): CA 67.042 67.042 66.919 0.123 RESID 75 (V): CB 31.838 31.838 31.411 0.427 RESID 75 (V): H 8.141 8.141 7.875 0.266 RESID 76 (R): N 117.779 117.779 119.913 -2.134 RESID 76 (R): HA 3.801 3.801 3.904 -0.103 RESID 76 (R): C 178.816 178.816 178.666 0.150 RESID 76 (R): CA 59.912 59.912 59.851 0.061 RESID 76 (R): CB 30.226 30.226 29.924 0.302 RESID 76 (R): H 8.358 8.358 8.627 -0.269 RESID 77 (G): N 105.669 105.669 106.954 -1.285 RESID 77 (G): C 176.097 176.097 176.044 0.053 RESID 77 (G): CA 46.674 46.674 46.795 -0.121 RESID 77 (G): H 7.999 7.999 8.110 -0.111 RESID 78 (I): N 122.001 122.001 122.047 -0.046 RESID 78 (I): HA 3.643 3.643 3.695 -0.052 RESID 78 (I): C 177.194 177.194 178.269 -1.075 RESID 78 (I): CA 65.222 65.222 64.718 0.504 RESID 78 (I): CB 37.962 37.962 37.882 0.080 RESID 78 (I): H 7.579 7.579 7.738 -0.159 RESID 79 (L): N 115.459 115.459 117.794 -2.335 RESID 79 (L): HA 3.760 3.760 4.021 -0.261 RESID 79 (L): C 178.673 178.673 178.113 0.560 RESID 79 (L): CA 57.217 57.217 56.953 0.264 RESID 79 (L): CB 41.444 41.444 41.624 -0.180 RESID 79 (L): H 7.929 7.929 8.034 -0.105 RESID 80 (R): N 114.830 114.830 114.606 0.224 RESID 80 (R): HA 4.256 4.256 4.313 -0.057 RESID 80 (R): C 175.076 175.076 175.791 -0.715 RESID 80 (R): CA 56.029 56.029 56.145 -0.116 RESID 80 (R): CB 30.375 30.375 30.607 -0.232 RESID 80 (R): H 7.680 7.680 7.643 0.037 RESID 81 (N): N 120.935 120.935 118.734 2.201 RESID 81 (N): HA 4.759 4.759 4.795 -0.036 RESID 81 (N): C 174.612 174.612 175.216 -0.604 RESID 81 (N): CA 52.514 52.514 52.293 0.221 RESID 81 (N): CB 39.799 39.799 40.304 -0.505 RESID 81 (N): H 7.516 7.516 7.507 0.009 RESID 82 (A): N 128.007 128.007 129.604 -1.597 RESID 82 (A): HA 4.072 4.072 4.167 -0.095 RESID 82 (A): C 178.837 178.837 178.564 0.273 RESID 82 (A): CA 54.885 54.885 54.557 0.328 RESID 82 (A): CB 18.977 18.977 18.830 0.147 RESID 82 (A): H 8.784 8.784 8.971 -0.187 RESID 83 (K): N 114.232 114.232 117.382 -3.150 RESID 83 (K): HA 4.231 4.231 4.231 -0.000 RESID 83 (K): C 177.362 177.362 178.630 -1.268 RESID 83 (K): CA 57.565 57.565 58.547 -0.982 RESID 83 (K): CB 32.803 32.803 32.970 -0.167 RESID 83 (K): H 8.075 8.075 8.211 -0.136 RESID 84 (L): N 115.899 115.899 120.303 -4.404 RESID 84 (L): HA 4.179 4.179 4.182 -0.003 RESID 84 (L): C 178.322 178.322 178.268 0.054 RESID 84 (L): CA 56.631 56.631 57.236 -0.605 RESID 84 (L): CB 42.933 42.933 42.091 0.842 RESID 84 (L): H 7.422 7.422 8.465 -1.043 RESID 85 (K): N 120.723 120.723 120.632 0.091 RESID 85 (K): CA 62.536 62.536 62.009 0.527 RESID 85 (K): CB 29.963 29.963 30.495 -0.532 RESID 85 (K): H 8.407 8.407 8.401 0.006 RESID 86 (P): HA 4.461 4.461 4.325 0.136 RESID 86 (P): C 180.075 180.075 179.204 0.871 RESID 86 (P): CA 65.844 65.844 65.819 0.025 RESID 86 (P): CB 30.807 30.807 31.129 -0.322 RESID 87 (V): N 116.002 116.002 118.701 -2.699 RESID 87 (V): HA 3.790 3.790 3.760 0.030 RESID 87 (V): C 178.477 178.477 178.287 0.190 RESID 87 (V): CA 65.433 65.433 66.303 -0.870 RESID 87 (V): CB 31.496 31.496 31.766 -0.270 RESID 87 (V): H 6.903 6.903 7.281 -0.378 RESID 88 (Y): N 123.146 123.146 121.276 1.870 RESID 88 (Y): HA 3.937 3.937 4.142 -0.205 RESID 88 (Y): C 177.346 177.346 178.189 -0.843 RESID 88 (Y): CA 63.012 63.012 61.992 1.020 RESID 88 (Y): CB 39.695 39.695 38.417 1.278 RESID 88 (Y): H 8.454 8.454 8.713 -0.259 RESID 89 (D): N 117.059 117.059 117.632 -0.573 RESID 89 (D): HA 4.308 4.308 4.359 -0.051 RESID 89 (D): C 178.136 178.136 178.451 -0.315 RESID 89 (D): CA 56.625 56.625 57.285 -0.660 RESID 89 (D): CB 40.586 40.586 40.152 0.434 RESID 89 (D): H 9.057 9.057 8.928 0.129 RESID 90 (S): N 113.398 113.398 114.095 -0.697 RESID 90 (S): HA 4.435 4.435 4.338 0.097 RESID 90 (S): C 174.464 174.464 175.020 -0.556 RESID 90 (S): CA 59.549 59.549 59.562 -0.013 RESID 90 (S): CB 64.598 64.598 63.444 1.154 RESID 90 (S): H 7.385 7.385 7.644 -0.259 RESID 91 (L): N 123.580 123.580 123.688 -0.108 RESID 91 (L): HA 4.413 4.413 4.511 -0.098 RESID 91 (L): C 176.375 176.375 176.807 -0.432 RESID 91 (L): CA 55.070 55.070 54.008 1.062 RESID 91 (L): CB 42.810 42.810 43.125 -0.315 RESID 91 (L): H 7.477 7.477 7.358 0.119 RESID 92 (D): N 116.218 116.218 122.031 -5.813 RESID 92 (D): HA 4.566 4.566 4.480 0.086 RESID 92 (D): C 175.360 175.360 176.714 -1.354 RESID 92 (D): CA 52.587 52.587 53.969 -1.382 RESID 92 (D): CB 42.840 42.840 42.148 0.692 RESID 92 (D): H 7.440 7.440 8.457 -1.017 RESID 93 (A): N 119.801 119.801 122.083 -2.282 RESID 93 (A): HA 3.740 3.740 4.045 -0.305 RESID 93 (A): C 179.894 179.894 179.752 0.142 RESID 93 (A): CA 56.229 56.229 54.815 1.414 RESID 93 (A): CB 19.309 19.309 18.860 0.449 RESID 93 (A): H 8.682 8.682 8.539 0.143 RESID 94 (V): N 118.735 118.735 118.200 0.535 RESID 94 (V): HA 3.028 3.028 3.234 -0.206 RESID 94 (V): C 177.116 177.116 177.860 -0.744 RESID 94 (V): CA 65.718 65.718 65.784 -0.066 RESID 94 (V): CB 30.940 30.940 31.139 -0.199 RESID 94 (V): H 7.580 7.580 7.586 -0.006 RESID 95 (R): N 119.108 119.108 118.656 0.452 RESID 95 (R): HA 3.280 3.280 3.682 -0.402 RESID 95 (R): C 178.366 178.366 178.756 -0.390 RESID 95 (R): CA 60.414 60.414 59.421 0.993 RESID 95 (R): CB 30.423 30.423 29.985 0.438 RESID 95 (R): H 7.729 7.729 8.108 -0.379 RESID 96 (R): N 118.307 118.307 119.593 -1.286 RESID 96 (R): HA 3.654 3.654 3.989 -0.335 RESID 96 (R): C 177.841 177.841 178.401 -0.560 RESID 96 (R): CA 60.658 60.658 59.402 1.256 RESID 96 (R): CB 30.511 30.511 29.698 0.813 RESID 96 (R): H 8.638 8.638 8.401 0.237 RESID 97 (A): N 120.196 120.196 121.345 -1.149 RESID 97 (A): HA 3.987 3.987 4.009 -0.022 RESID 97 (A): C 178.768 178.768 178.938 -0.170 RESID 97 (A): CA 55.234 55.234 55.105 0.129 RESID 97 (A): CB 18.254 18.254 18.236 0.018 RESID 97 (A): H 7.019 7.019 7.458 -0.439 RESID 98 (A): N 119.143 119.143 121.225 -2.082 RESID 98 (A): HA 3.572 3.572 3.739 -0.167 RESID 98 (A): C 177.328 177.328 179.046 -1.718 RESID 98 (A): CA 55.437 55.437 54.539 0.898 RESID 98 (A): CB 15.893 15.893 17.427 -1.534 RESID 98 (A): H 7.097 7.097 7.243 -0.146 RESID 99 (A): N 119.971 119.971 121.241 -1.270 RESID 99 (A): HA 3.596 3.596 3.791 -0.195 RESID 99 (A): C 178.026 178.026 179.434 -1.408 RESID 99 (A): CA 55.384 55.384 55.194 0.190 RESID 99 (A): CB 18.417 18.417 18.805 -0.388 RESID 99 (A): H 7.665 7.665 7.691 -0.026 RESID 100 (I): N 116.372 116.372 117.872 -1.500 RESID 100 (I): HA 3.332 3.332 3.669 -0.337 RESID 100 (I): C 177.103 177.103 177.084 0.019 RESID 100 (I): CA 64.658 64.658 65.168 -0.510 RESID 100 (I): CB 37.011 37.011 37.786 -0.775 RESID 100 (I): H 8.110 8.110 8.148 -0.038 RESID 101 (N): N 116.550 116.550 117.005 -0.455 RESID 101 (N): HA 3.887 3.887 4.460 -0.573 RESID 101 (N): C 177.350 177.350 177.818 -0.468 RESID 101 (N): CA 57.096 57.096 55.704 1.392 RESID 101 (N): CB 38.922 38.922 39.032 -0.111 RESID 101 (N): H 8.098 8.098 7.952 0.146 RESID 102 (M): N 114.177 114.177 118.449 -4.272 RESID 102 (M): HA 3.746 3.746 4.062 -0.316 RESID 102 (M): C 177.507 177.507 177.829 -0.322 RESID 102 (M): CA 60.473 60.473 57.861 2.612 RESID 102 (M): CB 33.218 33.218 32.239 0.979 RESID 102 (M): H 7.647 7.647 8.096 -0.449 RESID 103 (V): N 107.836 107.836 112.199 -4.363 RESID 103 (V): HA 4.198 4.198 4.109 0.089 RESID 103 (V): C 175.893 175.893 175.843 0.050 RESID 103 (V): CA 60.939 60.939 61.034 -0.095 RESID 103 (V): CB 31.098 31.098 31.065 0.033 RESID 103 (V): H 7.332 7.332 7.519 -0.188 RESID 104 (F): N 125.985 125.985 121.010 4.975 RESID 104 (F): HA 4.107 4.107 4.331 -0.224 RESID 104 (F): C 176.884 176.884 176.247 0.637 RESID 104 (F): CA 60.915 60.915 60.708 0.207 RESID 104 (F): CB 39.768 39.768 40.020 -0.251 RESID 104 (F): H 7.978 7.978 7.728 0.250 RESID 105 (Q): N 120.302 120.302 115.871 4.431 RESID 105 (Q): HA 3.510 3.510 4.116 -0.606 RESID 105 (Q): C 174.976 174.976 175.381 -0.405 RESID 105 (Q): CA 57.730 57.730 56.378 1.352 RESID 105 (Q): CB 27.304 27.304 29.698 -2.394 RESID 105 (Q): H 8.448 8.448 8.367 0.081 RESID 106 (M): N 117.189 117.189 115.756 1.433 RESID 106 (M): HA 4.184 4.184 4.054 0.130 RESID 106 (M): C 176.961 176.961 175.895 1.066 RESID 106 (M): CA 54.873 54.873 55.643 -0.770 RESID 106 (M): CB 30.057 30.057 30.715 -0.658 RESID 106 (M): H 8.987 8.987 7.870 1.117 RESID 107 (G): N 107.787 107.787 106.122 1.665 RESID 107 (G): C 174.999 174.999 175.100 -0.101 RESID 107 (G): CA 46.219 46.219 43.851 2.368 RESID 107 (G): H 7.777 7.777 8.033 -0.256 RESID 108 (E): N 123.604 123.604 124.000 -0.396 RESID 108 (E): HA 3.984 3.984 4.003 -0.019 RESID 108 (E): C 179.574 179.574 178.445 1.129 RESID 108 (E): CA 59.944 59.944 60.160 -0.216 RESID 108 (E): CB 29.939 29.939 29.604 0.335 RESID 108 (E): H 8.779 8.779 8.871 -0.092 RESID 109 (T): N 111.822 111.822 114.903 -3.081 RESID 109 (T): HA 4.176 4.176 4.183 -0.007 RESID 109 (T): C 178.459 178.459 176.762 1.697 RESID 109 (T): CA 65.535 65.535 67.421 -1.886 RESID 109 (T): CB 67.945 67.945 68.257 -0.312 RESID 109 (T): H 8.576 8.576 8.574 0.002 RESID 110 (G): N 115.113 115.113 109.992 5.121 RESID 110 (G): C 175.653 175.653 175.603 0.050 RESID 110 (G): CA 47.217 47.217 46.142 1.075 RESID 110 (G): H 8.521 8.521 8.105 0.416 RESID 111 (V): N 120.852 120.852 122.717 -1.865 RESID 111 (V): HA 3.521 3.521 3.618 -0.097 RESID 111 (V): C 179.689 179.689 177.909 1.780 RESID 111 (V): CA 67.054 67.054 66.352 0.702 RESID 111 (V): CB 31.832 31.832 31.715 0.117 RESID 111 (V): H 8.048 8.048 8.172 -0.124 RESID 112 (A): N 124.525 124.525 122.321 2.204 RESID 112 (A): HA 4.142 4.142 3.952 0.190 RESID 112 (A): C 179.412 179.412 179.086 0.326 RESID 112 (A): CA 55.423 55.423 55.193 0.230 RESID 112 (A): CB 18.258 18.258 18.104 0.154 RESID 112 (A): H 8.255 8.255 8.053 0.202 RESID 113 (A): N 120.490 120.490 121.324 -0.834 RESID 113 (A): HA 4.182 4.182 4.137 0.045 RESID 113 (A): C 179.965 179.965 179.910 0.055 RESID 113 (A): CA 54.970 54.970 54.592 0.378 RESID 113 (A): CB 18.063 18.063 18.652 -0.589 RESID 113 (A): H 7.861 7.861 7.989 -0.128 RESID 114 (F): N 120.157 120.157 119.929 0.228 RESID 114 (F): HA 4.057 4.057 4.329 -0.272 RESID 114 (F): C 177.765 177.765 178.086 -0.321 RESID 114 (F): CA 59.933 59.933 59.852 0.081 RESID 114 (F): CB 39.124 39.124 39.090 0.034 RESID 114 (F): H 8.126 8.126 8.363 -0.237 RESID 115 (T): N 114.478 114.478 114.827 -0.349 RESID 115 (T): HA 3.470 3.470 3.870 -0.400 RESID 115 (T): C 176.924 176.924 176.082 0.842 RESID 115 (T): CA 67.000 67.000 66.578 0.422 RESID 115 (T): CB 68.320 68.320 68.446 -0.126 RESID 115 (T): H 8.504 8.504 8.552 -0.048 RESID 116 (N): N 119.632 119.632 118.221 1.411 RESID 116 (N): HA 4.500 4.500 4.729 -0.229 RESID 116 (N): C 176.009 176.009 175.537 0.472 RESID 116 (N): CA 57.243 57.243 54.239 3.004 RESID 116 (N): CB 38.600 38.600 38.535 0.065 RESID 116 (N): H 8.337 8.337 7.712 0.625 RESID 117 (S): N 112.765 112.765 113.643 -0.878 RESID 117 (S): HA 4.590 4.590 4.501 0.089 RESID 117 (S): C 174.808 174.808 175.231 -0.423 RESID 117 (S): CA 59.470 59.470 58.490 0.980 RESID 117 (S): CB 64.474 64.474 64.165 0.310 RESID 117 (S): H 7.424 7.424 7.582 -0.158 RESID 118 (L): N 122.210 122.210 123.061 -0.851 RESID 118 (L): CB 39.650 39.650 39.158 0.492 RESID 118 (L): H 7.195 7.195 6.991 0.204 RESID 119 (P): HA 4.282 4.282 4.175 0.107 RESID 119 (P): C 179.207 179.207 178.676 0.531 RESID 119 (P): CA 66.239 66.239 65.895 0.344 RESID 119 (P): CB 30.970 30.970 31.369 -0.399 RESID 120 (M): N 112.465 112.465 115.818 -3.353 RESID 120 (M): HA 4.005 4.005 4.124 -0.119 RESID 120 (M): C 178.137 178.137 178.525 -0.388 RESID 120 (M): CA 58.747 58.747 57.868 0.879 RESID 120 (M): CB 32.510 32.510 31.399 1.111 RESID 120 (M): H 7.126 7.126 7.853 -0.727 RESID 121 (L): N 118.534 118.534 119.376 -0.842 RESID 121 (L): HA 3.841 3.841 3.940 -0.099 RESID 121 (L): C 180.140 180.140 179.761 0.379 RESID 121 (L): CA 57.379 57.379 57.911 -0.532 RESID 121 (L): CB 42.137 42.137 41.282 0.855 RESID 121 (L): H 7.695 7.695 8.118 -0.423 RESID 122 (Q): N 119.537 119.537 119.369 0.168 RESID 122 (Q): HA 3.862 3.862 4.024 -0.162 RESID 122 (Q): C 176.722 176.722 177.803 -1.081 RESID 122 (Q): CA 58.840 58.840 58.222 0.618 RESID 122 (Q): CB 28.791 28.791 28.763 0.028 RESID 122 (Q): H 8.845 8.845 8.302 0.543 RESID 123 (Q): N 113.333 113.333 115.618 -2.285 RESID 123 (Q): HA 4.154 4.154 4.207 -0.053 RESID 123 (Q): C 174.075 174.075 175.085 -1.010 RESID 123 (Q): CA 55.009 55.009 55.565 -0.556 RESID 123 (Q): CB 29.733 29.733 28.884 0.849 RESID 123 (Q): H 6.862 6.862 7.413 -0.551 RESID 124 (K): N 114.431 114.431 114.498 -0.067 RESID 124 (K): HA 4.455 4.455 2.267 2.188 RESID 124 (K): C 174.727 174.727 175.138 -0.411 RESID 124 (K): CA 56.449 56.449 56.405 0.044 RESID 124 (K): CB 28.383 28.383 28.816 -0.433 RESID 124 (K): H 7.238 7.238 7.389 -0.151 RESID 125 (R): N 119.411 119.411 118.680 0.731 RESID 125 (R): HA 4.260 4.260 4.180 0.080 RESID 125 (R): C 177.251 177.251 176.362 0.889 RESID 125 (R): CA 53.573 53.573 54.533 -0.960 RESID 125 (R): CB 28.211 28.211 28.584 -0.373 RESID 125 (R): H 7.651 7.651 7.741 -0.090 RESID 126 (W): N 119.823 119.823 123.552 -3.729 RESID 126 (W): HA 4.322 4.322 4.261 0.061 RESID 126 (W): C 178.830 178.830 177.721 1.109 RESID 126 (W): CA 58.824 58.824 60.466 -1.642 RESID 126 (W): CB 31.461 31.461 29.301 2.160 RESID 126 (W): H 6.865 6.865 7.443 -0.578 RESID 127 (D): N 116.894 116.894 117.799 -0.905 RESID 127 (D): HA 4.400 4.400 4.408 -0.008 RESID 127 (D): C 178.748 178.748 178.559 0.189 RESID 127 (D): CA 57.685 57.685 57.986 -0.301 RESID 127 (D): CB 40.047 40.047 39.836 0.211 RESID 127 (D): H 8.598 8.598 8.848 -0.250 RESID 128 (E): N 120.788 120.788 120.279 0.509 RESID 128 (E): HA 3.974 3.974 4.078 -0.104 RESID 128 (E): C 180.057 180.057 178.441 1.616 RESID 128 (E): CA 59.526 59.526 58.979 0.547 RESID 128 (E): CB 29.871 29.871 28.922 0.949 RESID 128 (E): H 8.191 8.191 8.283 -0.092 RESID 129 (A): N 122.103 122.103 122.377 -0.274 RESID 129 (A): HA 3.970 3.970 3.910 0.060 RESID 129 (A): C 178.495 178.495 179.302 -0.807 RESID 129 (A): CA 55.043 55.043 55.264 -0.221 RESID 129 (A): CB 17.771 17.771 18.231 -0.460 RESID 129 (A): H 8.587 8.587 8.581 0.006 RESID 130 (A): N 119.336 119.336 121.219 -1.883 RESID 130 (A): HA 4.043 4.043 3.957 0.086 RESID 130 (A): C 179.804 179.804 179.636 0.168 RESID 130 (A): CA 55.818 55.818 55.157 0.661 RESID 130 (A): CB 18.896 18.896 18.492 0.404 RESID 130 (A): H 8.235 8.235 8.063 0.172 RESID 131 (V): N 118.685 118.685 119.015 -0.330 RESID 131 (V): HA 3.579 3.579 3.398 0.181 RESID 131 (V): C 178.078 178.078 177.789 0.289 RESID 131 (V): CA 66.319 66.319 66.810 -0.491 RESID 131 (V): CB 32.135 32.135 31.509 0.626 RESID 131 (V): H 7.697 7.697 8.176 -0.479 RESID 132 (N): N 118.648 118.648 118.285 0.363 RESID 132 (N): HA 4.261 4.261 4.405 -0.144 RESID 132 (N): C 178.965 178.965 177.811 1.154 RESID 132 (N): CA 57.172 57.172 56.497 0.675 RESID 132 (N): CB 39.798 39.798 38.457 1.341 RESID 132 (N): H 7.569 7.569 8.066 -0.497 RESID 133 (L): N 120.750 120.750 119.443 1.307 RESID 133 (L): HA 4.226 4.226 4.319 -0.093 RESID 133 (L): C 179.956 179.956 179.518 0.438 RESID 133 (L): CA 58.077 58.077 57.752 0.325 RESID 133 (L): CB 44.013 44.013 42.042 1.971 RESID 133 (L): H 8.903 8.903 8.054 0.849 RESID 134 (A): N 121.339 121.339 120.740 0.599 RESID 134 (A): HA 3.652 3.652 3.607 0.045 RESID 134 (A): C 176.582 176.582 178.009 -1.427 RESID 134 (A): CA 53.195 53.195 53.961 -0.766 RESID 134 (A): CB 17.536 17.536 18.376 -0.840 RESID 134 (A): H 7.681 7.681 7.809 -0.128 RESID 135 (K): N 116.197 116.197 115.486 0.711 RESID 135 (K): HA 4.370 4.370 4.377 -0.007 RESID 135 (K): C 176.573 176.573 176.191 0.382 RESID 135 (K): CA 55.564 55.564 55.864 -0.300 RESID 135 (K): CB 32.696 32.696 33.017 -0.322 RESID 135 (K): H 7.168 7.168 7.714 -0.546 RESID 136 (S): N 115.115 115.115 115.740 -0.625 RESID 136 (S): HA 4.503 4.503 4.541 -0.038 RESID 136 (S): C 174.968 174.968 175.555 -0.587 RESID 136 (S): CA 58.565 58.565 57.929 0.636 RESID 136 (S): CB 66.690 66.690 65.102 1.588 RESID 136 (S): H 7.546 7.546 7.813 -0.267 RESID 137 (R): N 122.827 122.827 123.388 -0.561 RESID 137 (R): HA 4.197 4.197 4.163 0.034 RESID 137 (R): C 178.570 178.570 177.897 0.673 RESID 137 (R): CA 59.338 59.338 60.220 -0.882 RESID 137 (R): CB 29.792 29.792 30.277 -0.485 RESID 137 (R): H 8.786 8.786 8.957 -0.171 RESID 138 (W): N 119.297 119.297 120.559 -1.262 RESID 138 (W): HA 4.078 4.078 4.379 -0.301 RESID 138 (W): C 176.101 176.101 177.681 -1.580 RESID 138 (W): CA 61.807 61.807 59.852 1.955 RESID 138 (W): CB 28.775 28.775 29.343 -0.568 RESID 138 (W): H 8.256 8.256 8.372 -0.116 RESID 139 (Y): N 117.950 117.950 118.630 -0.680 RESID 139 (Y): HA 3.116 3.116 4.173 -1.057 RESID 139 (Y): C 175.615 175.615 176.692 -1.077 RESID 139 (Y): CA 60.801 60.801 61.120 -0.319 RESID 139 (Y): CB 38.816 38.816 38.369 0.447 RESID 139 (Y): H 7.786 7.786 7.886 -0.100 RESID 140 (N): N 111.511 111.511 116.717 -5.206 RESID 140 (N): HA 4.251 4.251 4.532 -0.281 RESID 140 (N): C 176.804 176.804 176.779 0.025 RESID 140 (N): CA 55.359 55.359 55.072 0.287 RESID 140 (N): CB 39.590 39.590 38.279 1.311 RESID 140 (N): H 7.115 7.115 7.914 -0.799 RESID 141 (Q): N 117.466 117.466 117.290 0.176 RESID 141 (Q): HA 4.113 4.113 4.290 -0.177 RESID 141 (Q): CA 57.729 57.729 56.910 0.819 RESID 141 (Q): CB 29.647 29.647 29.783 -0.136 RESID 141 (Q): H 7.855 7.855 7.717 0.138 RESID 142 (T): N 110.630 110.630 110.298 0.332 RESID 142 (T): CA 56.326 56.326 59.306 -2.980 RESID 142 (T): CB 69.490 69.490 69.427 0.063 RESID 142 (T): H 6.964 6.964 7.643 -0.679 RESID 143 (P): HA 3.661 3.661 3.457 0.204 RESID 143 (P): C 178.494 178.494 177.557 0.937 RESID 143 (P): CA 65.612 65.612 64.620 0.992 RESID 143 (P): CB 31.872 31.872 31.674 0.198 RESID 144 (N): N 116.334 116.334 116.913 -0.579 RESID 144 (N): HA 4.315 4.315 4.386 -0.071 RESID 144 (N): C 177.341 177.341 177.426 -0.085 RESID 144 (N): CA 56.668 56.668 55.942 0.726 RESID 144 (N): CB 37.666 37.666 37.550 0.117 RESID 144 (N): H 7.971 7.971 8.564 -0.593 RESID 145 (R): N 121.642 121.642 119.657 1.985 RESID 145 (R): HA 3.930 3.930 4.089 -0.159 RESID 145 (R): C 177.087 177.087 178.225 -1.138 RESID 145 (R): CA 58.135 58.135 59.103 -0.968 RESID 145 (R): CB 31.455 31.455 30.143 1.312 RESID 145 (R): H 7.750 7.750 8.206 -0.456 RESID 146 (A): N 119.316 119.316 122.237 -2.921 RESID 146 (A): HA 3.858 3.858 4.283 -0.425 RESID 146 (A): C 179.664 179.664 178.818 0.846 RESID 146 (A): CA 55.541 55.541 55.297 0.243 RESID 146 (A): CB 20.015 20.015 18.539 1.476 RESID 146 (A): H 8.429 8.429 8.544 -0.115 RESID 147 (K): N 116.714 116.714 119.409 -2.695 RESID 147 (K): HA 4.041 4.041 4.128 -0.087 RESID 147 (K): C 179.974 179.974 178.918 1.056 RESID 147 (K): CA 60.729 60.729 60.033 0.696 RESID 147 (K): CB 32.788 32.788 32.379 0.409 RESID 147 (K): H 8.253 8.253 7.969 0.284 RESID 148 (R): N 119.234 119.234 118.652 0.582 RESID 148 (R): HA 3.833 3.833 3.946 -0.113 RESID 148 (R): C 180.146 180.146 178.950 1.196 RESID 148 (R): CA 60.793 60.793 59.319 1.474 RESID 148 (R): CB 30.238 30.238 30.037 0.201 RESID 148 (R): H 7.279 7.279 7.591 -0.312 RESID 149 (V): N 125.307 125.307 120.447 4.860 RESID 149 (V): HA 3.457 3.457 3.751 -0.294 RESID 149 (V): C 178.460 178.460 178.279 0.181 RESID 149 (V): CA 68.168 68.168 66.496 1.672 RESID 149 (V): CB 32.455 32.455 31.951 0.504 RESID 149 (V): H 8.816 8.816 7.483 1.333 RESID 150 (I): N 121.097 121.097 120.951 0.146 RESID 150 (I): HA 3.886 3.886 3.937 -0.051 RESID 150 (I): C 178.378 178.378 178.157 0.221 RESID 150 (I): CA 67.368 67.368 65.868 1.500 RESID 150 (I): CB 37.699 37.699 37.862 -0.163 RESID 150 (I): H 9.547 9.547 8.917 0.630 RESID 151 (T): N 117.959 117.959 116.797 1.162 RESID 151 (T): HA 3.933 3.933 4.032 -0.099 RESID 151 (T): C 176.283 176.283 176.557 -0.274 RESID 151 (T): CA 67.403 67.403 67.645 -0.242 RESID 151 (T): CB 68.172 68.172 68.354 -0.182 RESID 151 (T): H 8.444 8.444 8.531 -0.087 RESID 152 (T): N 122.010 122.010 119.731 2.279 RESID 152 (T): HA 3.944 3.944 4.190 -0.246 RESID 152 (T): C 176.671 176.671 176.304 0.367 RESID 152 (T): CA 67.498 67.498 66.868 0.630 RESID 152 (T): H 7.964 7.964 7.764 0.200 RESID 153 (F): N 120.387 120.387 121.188 -0.801 RESID 153 (F): HA 3.953 3.953 4.111 -0.158 RESID 153 (F): C 178.321 178.321 177.441 0.880 RESID 153 (F): CA 62.709 62.709 61.703 1.006 RESID 153 (F): CB 39.340 39.340 38.354 0.986 RESID 153 (F): H 8.375 8.375 8.227 0.148 RESID 154 (R): N 118.015 118.015 119.653 -1.638 RESID 154 (R): HA 4.070 4.070 4.182 -0.112 RESID 154 (R): C 178.076 178.076 178.510 -0.434 RESID 154 (R): CA 60.362 60.362 59.919 0.444 RESID 154 (R): CB 31.546 31.546 30.576 0.970 RESID 154 (R): H 8.795 8.795 8.428 0.367 RESID 155 (T): N 104.622 104.622 108.824 -4.202 RESID 155 (T): HA 4.252 4.252 4.299 -0.047 RESID 155 (T): C 176.765 176.765 175.753 1.012 RESID 155 (T): CA 62.470 62.470 62.121 0.349 RESID 155 (T): CB 71.330 71.330 69.919 1.411 RESID 155 (T): H 8.169 8.169 7.910 0.259 RESID 156 (G): N 111.689 111.689 112.334 -0.645 RESID 156 (G): C 172.933 172.933 174.175 -1.242 RESID 156 (G): CA 46.167 46.167 45.927 0.240 RESID 156 (G): H 8.491 8.491 8.021 0.470 RESID 157 (T): N 108.301 108.301 110.548 -2.247 RESID 157 (T): HA 4.637 4.637 4.375 0.262 RESID 157 (T): C 174.086 174.086 173.033 1.053 RESID 157 (T): CA 58.748 58.748 59.384 -0.636 RESID 157 (T): CB 72.418 72.418 71.529 0.889 RESID 157 (T): H 7.603 7.603 7.255 0.348 RESID 158 (W): N 118.038 118.038 119.723 -1.685 RESID 158 (W): HA 5.064 5.064 4.934 0.130 RESID 158 (W): C 177.922 177.922 176.870 1.052 RESID 158 (W): CA 56.346 56.346 56.467 -0.121 RESID 158 (W): CB 29.779 29.779 29.362 0.417 RESID 158 (W): H 8.602 8.602 8.602 0.000 RESID 159 (D): N 119.620 119.620 122.144 -2.524 RESID 159 (D): HA 4.193 4.193 4.457 -0.264 RESID 159 (D): C 177.407 177.407 178.098 -0.691 RESID 159 (D): CA 58.779 58.779 57.615 1.164 RESID 159 (D): CB 40.674 40.674 40.244 0.430 RESID 159 (D): H 7.909 7.909 7.844 0.065 RESID 160 (A): N 119.985 119.985 121.160 -1.175 RESID 160 (A): HA 4.201 4.201 4.176 0.025 RESID 160 (A): C 177.362 177.362 177.922 -0.560 RESID 160 (A): CA 53.729 53.729 53.658 0.071 RESID 160 (A): CB 18.618 18.618 18.522 0.096 RESID 160 (A): H 9.187 9.187 8.337 0.850 RESID 161 (Y): N 113.735 113.735 113.295 0.440 RESID 161 (Y): HA 4.247 4.247 4.638 -0.391 RESID 161 (Y): C 175.125 175.125 177.430 -2.305 RESID 161 (Y): CA 58.909 58.909 58.234 0.675 RESID 161 (Y): CB 39.856 39.856 39.414 0.442 RESID 161 (Y): H 8.061 8.061 8.011 0.050 RESID 162 (K): N 119.491 119.491 120.351 -0.860 RESID 162 (K): HA 4.149 4.149 4.230 -0.081 RESID 162 (K): C 176.030 176.030 177.876 -1.846 RESID 162 (K): CA 57.458 57.458 58.396 -0.938 RESID 162 (K): CB 29.128 29.128 32.206 -3.078 RESID 162 (K): H 7.262 7.262 7.666 -0.404 RESID 163 (N): N 117.131 117.131 115.962 1.169 RESID 163 (N): HA 4.590 4.590 4.680 -0.090 RESID 163 (N): C 173.691 173.691 175.323 -1.632 RESID 163 (N): CA 53.884 53.884 53.504 0.380 RESID 163 (N): CB 38.142 38.142 39.060 -0.918 RESID 163 (N): H 8.457 8.457 8.405 0.052 N HA C CA CB H RESID 3 (I): -3.081 0.188 -2.346 -1.380 0.246 0.312 RESID 4 (F): 3.183 -0.170 -0.985 -1.289 -0.238 -0.706 RESID 5 (E): -1.281 -0.126 -0.698 -0.519 0.947 -0.709 RESID 6 (M): -2.407 -0.474 -0.954 -0.259 1.909 -0.449 RESID 7 (L): -1.904 0.047 -0.105 0.129 0.560 -0.266 RESID 8 (R): 0.697 -0.275 1.267 1.929 0.282 0.044 RESID 9 (I): 2.239 -0.198 0.574 0.475 0.209 -0.330 RESID 10 (D): 0.489 -0.186 0.291 1.948 0.768 -0.011 RESID 11 (E): -0.558 0.080 1.025 -0.170 -0.738 0.643 RESID 12 (G): 1.398 ----- -1.816 -0.300 ----- -0.385 RESID 13 (L): -3.909 -0.574 0.451 0.055 -0.762 -0.452 RESID 14 (R): 1.641 0.031 0.075 -0.615 0.387 -0.013 RESID 15 (L): 1.785 -0.043 -2.239 -0.299 -2.536 0.173 RESID 16 (K): -4.305 0.096 -0.679 -0.328 0.734 -0.194 RESID 17 (I): -5.405 -0.180 -1.662 0.482 1.109 -0.702 RESID 18 (Y): 2.044 -0.037 -0.823 0.316 0.608 0.253 RESID 19 (K): 1.671 -0.014 -0.392 0.106 0.354 -0.149 RESID 20 (D): 1.341 -0.146 -0.242 -0.397 -0.700 -0.310 RESID 21 (T): 0.828 -0.057 0.144 0.176 -0.017 -0.582 RESID 22 (E): 0.425 -0.078 -0.742 0.440 0.406 -0.085 RESID 23 (G): 0.003 ----- -0.521 -0.075 ----- 0.044 RESID 24 (Y): 1.073 0.366 1.753 -1.216 -0.777 0.052 RESID 25 (Y): -0.800 0.051 -0.884 -0.211 2.017 -0.199 RESID 26 (T): 2.598 0.144 7.660 -0.250 0.044 0.303 RESID 27 (I): -0.196 0.032 -2.200 0.710 1.150 0.306 RESID 28 (G): -0.638 ----- 0.571 -0.082 ----- -0.250 RESID 29 (I): 8.198 0.410 0.040 -1.565 -0.860 1.483 RESID 30 (G): -4.324 ----- -1.172 1.089 ----- -0.281 RESID 31 (H): -4.431 -0.330 -1.102 1.947 -2.314 -0.148 RESID 32 (L): 3.496 0.102 0.857 0.399 -0.277 -0.403 RESID 33 (L): -0.671 0.093 -0.984 -0.204 0.366 0.296 RESID 34 (T): 0.486 0.093 -0.632 -1.095 -3.975 -0.107 RESID 35 (K): 2.497 0.271 -0.038 0.452 0.099 0.271 RESID 36 (S): 1.734 ----- ----- 0.723 0.274 0.884 RESID 37 (P): ----- 0.255 0.377 0.285 -1.289 ----- RESID 38 (S): 0.217 0.134 -0.909 -0.192 0.026 0.440 RESID 39 (L): 2.302 0.006 0.873 0.116 -0.362 0.125 RESID 40 (N): -0.675 -0.078 0.791 0.362 0.092 0.036 RESID 41 (A): 0.988 0.198 0.942 -0.060 -0.482 0.115 RESID 42 (A): -0.197 -0.122 -0.613 0.431 0.496 -0.285 RESID 43 (K): -0.829 -0.238 -1.410 0.944 0.289 0.127 RESID 44 (S): -1.185 0.090 1.286 0.369 0.169 -0.251 RESID 45 (E): -0.881 0.063 0.186 -0.573 0.021 0.107 RESID 46 (L): 0.546 -0.125 -1.010 -0.538 -0.044 -0.032 RESID 47 (D): 0.537 0.270 1.798 -0.102 -0.225 0.127 RESID 48 (K): 0.736 -0.060 -0.108 0.311 0.111 -0.185 RESID 49 (A): -0.672 -0.058 0.187 -0.079 -0.740 -0.042 RESID 50 (I): -1.144 0.025 -0.006 -1.948 -1.134 0.608 RESID 51 (G): -0.555 ----- -0.007 0.767 ----- -0.041 RESID 52 (R): -1.032 0.034 -1.003 0.264 -0.101 0.023 RESID 53 (N): -4.783 -0.252 0.493 0.325 -1.031 -0.446 RESID 54 (T): 1.566 -0.198 2.585 2.813 -0.020 0.260 RESID 55 (N): 1.572 -0.309 0.097 2.389 -0.076 1.084 RESID 56 (G): -5.220 ----- -0.830 0.017 ----- 0.847 RESID 57 (V): 1.424 -0.164 0.092 1.329 0.526 0.020 RESID 58 (I): -4.603 -0.251 0.159 0.720 -0.060 -0.515 RESID 59 (T): -3.409 -0.031 1.614 -0.289 1.120 -0.379 RESID 60 (K): -0.253 -0.122 -0.096 0.297 -0.251 0.277 RESID 61 (D): -0.903 -0.044 0.583 -0.170 0.342 -0.301 RESID 62 (E): 1.414 -0.183 0.065 -0.068 -0.117 -0.186 RESID 63 (A): -1.538 -0.084 0.940 -0.597 0.085 0.096 RESID 64 (E): 1.912 -0.098 -1.079 0.334 -0.521 0.018 RESID 65 (K): 0.650 0.056 0.594 0.474 -0.097 -0.158 RESID 66 (L): -0.585 0.012 -1.177 -0.404 0.762 -0.287 RESID 67 (F): -1.201 0.898 -0.142 -0.886 1.031 -0.398 RESID 68 (N): 0.634 -0.127 1.205 0.515 -0.108 -0.067 RESID 69 (Q): -0.361 0.193 0.509 -0.256 -0.140 -0.320 RESID 70 (D): 2.956 0.090 1.065 -0.127 -0.031 0.372 RESID 71 (V): 4.824 0.127 -0.390 1.247 0.343 0.667 RESID 72 (D): -0.756 0.121 0.382 0.026 1.004 -0.540 RESID 73 (A): -1.660 -0.027 0.945 0.041 0.324 0.036 RESID 74 (A): 1.483 0.149 -0.599 0.000 0.002 0.217 RESID 75 (V): -1.337 -0.067 0.444 0.123 0.427 0.266 RESID 76 (R): -2.134 -0.103 0.150 0.061 0.302 -0.269 RESID 77 (G): -1.285 ----- 0.053 -0.121 ----- -0.111 RESID 78 (I): -0.046 -0.052 -1.075 0.504 0.080 -0.159 RESID 79 (L): -2.335 -0.261 0.560 0.264 -0.180 -0.105 RESID 80 (R): 0.224 -0.057 -0.715 -0.116 -0.232 0.037 RESID 81 (N): 2.201 -0.036 -0.604 0.221 -0.505 0.009 RESID 82 (A): -1.597 -0.095 0.273 0.328 0.147 -0.187 RESID 83 (K): -3.150 -0.000 -1.268 -0.982 -0.167 -0.136 RESID 84 (L): -4.404 -0.003 0.054 -0.605 0.842 -1.043 RESID 85 (K): 0.091 ----- ----- 0.527 -0.532 0.006 RESID 86 (P): ----- 0.136 0.871 0.025 -0.322 ----- RESID 87 (V): -2.699 0.030 0.190 -0.870 -0.270 -0.378 RESID 88 (Y): 1.870 -0.205 -0.843 1.020 1.278 -0.259 RESID 89 (D): -0.573 -0.051 -0.315 -0.660 0.434 0.129 RESID 90 (S): -0.697 0.097 -0.556 -0.013 1.154 -0.259 RESID 91 (L): -0.108 -0.098 -0.432 1.062 -0.315 0.119 RESID 92 (D): -5.813 0.086 -1.354 -1.382 0.692 -1.017 RESID 93 (A): -2.282 -0.305 0.142 1.414 0.449 0.143 RESID 94 (V): 0.535 -0.206 -0.744 -0.066 -0.199 -0.006 RESID 95 (R): 0.452 -0.402 -0.390 0.993 0.438 -0.379 RESID 96 (R): -1.286 -0.335 -0.560 1.256 0.813 0.237 RESID 97 (A): -1.149 -0.022 -0.170 0.129 0.018 -0.439 RESID 98 (A): -2.082 -0.167 -1.718 0.898 -1.534 -0.146 RESID 99 (A): -1.270 -0.195 -1.408 0.190 -0.388 -0.026 RESID 100 (I): -1.500 -0.337 0.019 -0.510 -0.775 -0.038 RESID 101 (N): -0.455 -0.573 -0.468 1.392 -0.111 0.146 RESID 102 (M): -4.272 -0.316 -0.322 2.612 0.979 -0.449 RESID 103 (V): -4.363 0.089 0.050 -0.095 0.033 -0.188 RESID 104 (F): 4.975 -0.224 0.637 0.207 -0.251 0.250 RESID 105 (Q): 4.431 -0.606 -0.405 1.352 -2.394 0.081 RESID 106 (M): 1.433 0.130 1.066 -0.770 -0.658 1.117 RESID 107 (G): 1.665 ----- -0.101 2.368 ----- -0.256 RESID 108 (E): -0.396 -0.019 1.129 -0.216 0.335 -0.092 RESID 109 (T): -3.081 -0.007 1.697 -1.886 -0.312 0.002 RESID 110 (G): 5.121 ----- 0.050 1.075 ----- 0.416 RESID 111 (V): -1.865 -0.097 1.780 0.702 0.117 -0.124 RESID 112 (A): 2.204 0.190 0.326 0.230 0.154 0.202 RESID 113 (A): -0.834 0.045 0.055 0.378 -0.589 -0.128 RESID 114 (F): 0.228 -0.272 -0.321 0.081 0.034 -0.237 RESID 115 (T): -0.349 -0.400 0.842 0.422 -0.126 -0.048 RESID 116 (N): 1.411 -0.229 0.472 3.004 0.065 0.625 RESID 117 (S): -0.878 0.089 -0.423 0.980 0.310 -0.158 RESID 118 (L): -0.851 ----- ----- ----- 0.492 0.204 RESID 119 (P): ----- 0.107 0.531 0.344 -0.399 ----- RESID 120 (M): -3.353 -0.119 -0.388 0.879 1.111 -0.727 RESID 121 (L): -0.842 -0.099 0.379 -0.532 0.855 -0.423 RESID 122 (Q): 0.168 -0.162 -1.081 0.618 0.028 0.543 RESID 123 (Q): -2.285 -0.053 -1.010 -0.556 0.849 -0.551 RESID 124 (K): -0.067 2.188 -0.411 0.044 -0.433 -0.151 RESID 125 (R): 0.731 0.080 0.889 -0.960 -0.373 -0.090 RESID 126 (W): -3.729 0.061 1.109 -1.642 2.160 -0.578 RESID 127 (D): -0.905 -0.008 0.189 -0.301 0.211 -0.250 RESID 128 (E): 0.509 -0.104 1.616 0.547 0.949 -0.092 RESID 129 (A): -0.274 0.060 -0.807 -0.221 -0.460 0.006 RESID 130 (A): -1.883 0.086 0.168 0.661 0.404 0.172 RESID 131 (V): -0.330 0.181 0.289 -0.491 0.626 -0.479 RESID 132 (N): 0.363 -0.144 1.154 0.675 1.341 -0.497 RESID 133 (L): 1.307 -0.093 0.438 0.325 1.971 0.849 RESID 134 (A): 0.599 0.045 -1.427 -0.766 -0.840 -0.128 RESID 135 (K): 0.711 -0.007 0.382 -0.300 -0.322 -0.546 RESID 136 (S): -0.625 -0.038 -0.587 0.636 1.588 -0.267 RESID 137 (R): -0.561 0.034 0.673 -0.882 -0.485 -0.171 RESID 138 (W): -1.262 -0.301 -1.580 1.955 -0.568 -0.116 RESID 139 (Y): -0.680 -1.057 -1.077 -0.319 0.447 -0.100 RESID 140 (N): -5.206 -0.281 0.025 0.287 1.311 -0.799 RESID 141 (Q): 0.176 -0.177 ----- 0.819 -0.136 0.138 RESID 142 (T): 0.332 ----- ----- -2.980 0.063 -0.679 RESID 143 (P): ----- 0.204 0.937 0.992 0.198 ----- RESID 144 (N): -0.579 -0.071 -0.085 0.726 0.117 -0.593 RESID 145 (R): 1.985 -0.159 -1.138 -0.968 1.312 -0.456 RESID 146 (A): -2.921 -0.425 0.846 0.243 1.476 -0.115 RESID 147 (K): -2.695 -0.087 1.056 0.696 0.409 0.284 RESID 148 (R): 0.582 -0.113 1.196 1.474 0.201 -0.312 RESID 149 (V): 4.860 -0.294 0.181 1.672 0.504 1.333 RESID 150 (I): 0.146 -0.051 0.221 1.500 -0.163 0.630 RESID 151 (T): 1.162 -0.099 -0.274 -0.242 -0.182 -0.087 RESID 152 (T): 2.279 -0.246 0.367 0.630 ----- 0.200 RESID 153 (F): -0.801 -0.158 0.880 1.006 0.986 0.148 RESID 154 (R): -1.638 -0.112 -0.434 0.444 0.970 0.367 RESID 155 (T): -4.202 -0.047 1.012 0.349 1.411 0.259 RESID 156 (G): -0.645 ----- -1.242 0.240 ----- 0.470 RESID 157 (T): -2.247 0.262 1.053 -0.636 0.889 0.348 RESID 158 (W): -1.685 0.130 1.052 -0.121 0.417 0.000 RESID 159 (D): -2.524 -0.264 -0.691 1.164 0.430 0.065 RESID 160 (A): -1.175 0.025 -0.560 0.071 0.096 0.850 RESID 161 (Y): 0.440 -0.391 -2.305 0.675 0.442 0.050 RESID 162 (K): -0.860 -0.081 -1.846 -0.938 -3.078 -0.404 RESID 163 (N): 1.169 -0.090 -1.632 0.380 -0.918 0.052 DATA CS_STAT_INFO N RMS: 2.291 ppm Count: 158 Average Difference: 0.389 +/- 2.265 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 167 Average Difference: 0.025 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 1.110 ppm Count: 157 Average Difference: 0.021 +/- 1.113 ppm DATA CS_STAT_INFO CA RMS: 0.914 ppm Count: 161 Average Difference: -0.197 +/- 0.896 ppm DATA CS_STAT_INFO CB RMS: 0.868 ppm Count: 151 Average Difference: -0.096 +/- 0.866 ppm DATA CS_STAT_INFO HN RMS: 0.414 ppm Count: 158 Average Difference: 0.037 +/- 0.414 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (N): N 115.826 115.826 119.798 -3.972 RESID 2 (N): HA 4.467 4.467 4.571 -0.104 RESID 2 (N): C 174.640 174.640 174.601 0.039 RESID 2 (N): CA 51.914 51.914 52.047 -0.133 RESID 2 (N): CB 40.244 40.244 40.049 0.195 RESID 2 (N): H 6.923 6.923 7.739 -0.816 RESID 3 (I): N 116.880 116.880 119.954 -3.074 RESID 3 (I): HA 4.077 4.077 3.877 0.200 RESID 3 (I): C 174.099 174.099 176.432 -2.333 RESID 3 (I): CA 61.631 61.631 62.982 -1.351 RESID 3 (I): CB 38.192 38.192 37.925 0.267 RESID 3 (I): H 8.815 8.815 8.496 0.319 RESID 4 (F): N 121.992 121.992 118.802 3.190 RESID 4 (F): HA 4.029 4.029 4.191 -0.162 RESID 4 (F): C 177.093 177.093 178.079 -0.986 RESID 4 (F): CA 61.008 61.008 62.281 -1.273 RESID 4 (F): CB 38.160 38.160 38.388 -0.228 RESID 4 (F): H 7.336 7.336 8.040 -0.704 RESID 5 (E): N 118.284 118.284 119.565 -1.281 RESID 5 (E): HA 3.781 3.781 3.909 -0.128 RESID 5 (E): C 178.340 178.340 179.045 -0.705 RESID 5 (E): CA 58.649 58.649 59.170 -0.521 RESID 5 (E): CB 30.356 30.356 29.407 0.949 RESID 5 (E): H 7.892 7.892 8.598 -0.706 RESID 6 (M): N 118.546 118.546 120.926 -2.380 RESID 6 (M): HA 3.314 3.314 3.796 -0.482 RESID 6 (M): C 177.078 177.078 178.057 -0.979 RESID 6 (M): CA 58.988 58.988 59.261 -0.273 RESID 6 (M): CB 34.498 34.498 32.594 1.904 RESID 6 (M): H 7.946 7.946 8.390 -0.444 RESID 7 (L): N 116.516 116.516 118.310 -1.794 RESID 7 (L): HA 3.968 3.968 3.968 -0.000 RESID 7 (L): C 178.579 178.579 178.781 -0.202 RESID 7 (L): CA 57.605 57.605 57.466 0.139 RESID 7 (L): CB 41.894 41.894 41.325 0.569 RESID 7 (L): H 7.969 7.969 8.221 -0.252 RESID 8 (R): N 120.793 120.793 120.123 0.670 RESID 8 (R): HA 3.559 3.559 3.856 -0.297 RESID 8 (R): C 180.018 180.018 178.768 1.250 RESID 8 (R): CA 60.246 60.246 58.335 1.911 RESID 8 (R): CB 29.518 29.518 29.248 0.270 RESID 8 (R): H 8.161 8.161 8.132 0.029 RESID 9 (I): N 120.805 120.805 118.529 2.276 RESID 9 (I): HA 3.573 3.573 3.790 -0.217 RESID 9 (I): C 177.878 177.878 177.353 0.525 RESID 9 (I): CA 65.276 65.276 65.070 0.206 RESID 9 (I): CB 38.273 38.273 37.931 0.342 RESID 9 (I): H 7.628 7.628 7.956 -0.328 RESID 10 (D): N 118.172 118.172 117.902 0.270 RESID 10 (D): HA 4.406 4.406 4.675 -0.269 RESID 10 (D): C 178.041 178.041 178.767 -0.726 RESID 10 (D): CA 58.294 58.294 56.899 1.395 RESID 10 (D): CB 41.871 41.871 41.182 0.688 RESID 10 (D): H 7.999 7.999 7.964 0.035 RESID 11 (E): N 115.562 115.562 116.442 -0.880 RESID 11 (E): HA 4.641 4.641 4.560 0.081 RESID 11 (E): C 178.197 178.197 177.451 0.746 RESID 11 (E): CA 56.104 56.104 55.848 0.256 RESID 11 (E): CB 31.095 31.095 31.219 -0.124 RESID 11 (E): H 8.855 8.855 8.336 0.519 RESID 12 (G): N 109.971 109.971 108.562 1.409 RESID 12 (G): C 170.049 170.049 171.934 -1.885 RESID 12 (G): CA 44.694 44.694 44.997 -0.303 RESID 12 (G): H 7.550 7.550 7.944 -0.394 RESID 13 (L): N 117.547 117.547 121.464 -3.917 RESID 13 (L): HA 4.458 4.458 5.036 -0.578 RESID 13 (L): C 175.566 175.566 175.118 0.448 RESID 13 (L): CA 54.572 54.572 54.522 0.050 RESID 13 (L): CB 43.867 43.867 44.632 -0.765 RESID 13 (L): H 7.755 7.755 8.213 -0.458 RESID 14 (R): N 126.722 126.722 125.083 1.639 RESID 14 (R): HA 4.685 4.685 4.656 0.029 RESID 14 (R): C 175.979 175.979 175.904 0.075 RESID 14 (R): CA 54.263 54.263 54.879 -0.616 RESID 14 (R): CB 32.818 32.818 32.432 0.386 RESID 14 (R): H 8.214 8.214 8.230 -0.016 RESID 15 (L): N 123.112 123.112 121.328 1.784 RESID 15 (L): HA 4.345 4.345 4.389 -0.044 RESID 15 (L): C 173.808 173.808 176.048 -2.240 RESID 15 (L): CA 54.773 54.773 55.073 -0.300 RESID 15 (L): CB 39.772 39.772 42.309 -2.537 RESID 15 (L): H 8.823 8.823 8.652 0.171 RESID 16 (K): N 115.048 115.048 119.354 -4.306 RESID 16 (K): HA 5.356 5.356 5.260 0.096 RESID 16 (K): C 176.072 176.072 176.752 -0.680 RESID 16 (K): CA 53.873 53.873 54.202 -0.329 RESID 16 (K): CB 35.961 35.961 35.228 0.733 RESID 16 (K): H 7.124 7.124 7.319 -0.195 RESID 17 (I): N 120.916 120.916 126.321 -5.405 RESID 17 (I): HA 4.108 4.108 4.288 -0.180 RESID 17 (I): C 174.826 174.826 176.488 -1.662 RESID 17 (I): CA 63.946 63.946 63.464 0.482 RESID 17 (I): CB 38.482 38.482 37.373 1.109 RESID 17 (I): H 7.555 7.555 8.257 -0.702 RESID 18 (Y): N 128.021 128.021 125.976 2.045 RESID 18 (Y): HA 5.076 5.076 5.114 -0.038 RESID 18 (Y): C 172.698 172.698 173.522 -0.824 RESID 18 (Y): CA 55.606 55.606 55.291 0.315 RESID 18 (Y): CB 41.514 41.514 40.907 0.607 RESID 18 (Y): H 9.340 9.340 9.087 0.253 RESID 19 (K): N 122.578 122.578 120.909 1.669 RESID 19 (K): HA 4.533 4.533 4.549 -0.016 RESID 19 (K): C 175.823 175.823 176.220 -0.397 RESID 19 (K): CA 55.106 55.106 55.003 0.103 RESID 19 (K): CB 34.220 34.220 33.869 0.351 RESID 19 (K): H 8.260 8.260 8.412 -0.152 RESID 20 (D): N 125.695 125.695 124.503 1.192 RESID 20 (D): HA 4.591 4.591 4.754 -0.163 RESID 20 (D): C 178.065 178.065 178.268 -0.203 RESID 20 (D): CA 52.784 52.784 53.174 -0.390 RESID 20 (D): CB 40.920 40.920 41.585 -0.665 RESID 20 (D): H 8.517 8.517 8.812 -0.295 RESID 21 (T): N 110.206 110.206 109.690 0.516 RESID 21 (T): HA 3.982 3.982 4.068 -0.086 RESID 21 (T): C 175.854 175.854 175.650 0.204 RESID 21 (T): CA 65.025 65.025 64.814 0.211 RESID 21 (T): CB 68.796 68.796 68.853 -0.057 RESID 21 (T): H 7.953 7.953 8.590 -0.637 RESID 22 (E): N 120.359 120.359 119.901 0.458 RESID 22 (E): HA 4.173 4.173 4.310 -0.137 RESID 22 (E): C 175.597 175.597 176.495 -0.898 RESID 22 (E): CA 56.298 56.298 55.652 0.646 RESID 22 (E): CB 30.353 30.353 29.779 0.574 RESID 22 (E): H 8.013 8.013 8.108 -0.095 RESID 23 (G): N 106.729 106.729 106.850 -0.121 RESID 23 (G): C 173.526 173.526 173.917 -0.391 RESID 23 (G): CA 44.966 44.966 45.113 -0.147 RESID 23 (G): H 7.841 7.841 7.865 -0.024 RESID 24 (Y): N 120.577 120.577 119.498 1.079 RESID 24 (Y): HA 4.875 4.875 4.509 0.366 RESID 24 (Y): C 177.535 177.535 175.783 1.752 RESID 24 (Y): CA 55.243 55.243 56.468 -1.225 RESID 24 (Y): CB 38.301 38.301 39.072 -0.771 RESID 24 (Y): H 8.116 8.116 8.053 0.063 RESID 25 (Y): N 122.385 122.385 123.178 -0.793 RESID 25 (Y): HA 4.935 4.935 4.884 0.051 RESID 25 (Y): C 175.310 175.310 176.192 -0.882 RESID 25 (Y): CA 59.794 59.794 60.005 -0.211 RESID 25 (Y): CB 39.893 39.893 37.874 2.018 RESID 25 (Y): H 8.679 8.679 8.877 -0.198 RESID 26 (T): N 120.628 120.628 118.033 2.595 RESID 26 (T): HA 5.179 5.179 5.030 0.149 RESID 26 (T): C 180.259 180.259 172.593 7.666 RESID 26 (T): CA 61.015 61.015 61.264 -0.249 RESID 26 (T): CB 72.424 72.424 72.379 0.045 RESID 26 (T): H 9.362 9.362 9.058 0.304 RESID 27 (I): N 120.468 120.468 120.665 -0.197 RESID 27 (I): HA 4.546 4.546 4.512 0.034 RESID 27 (I): C 172.440 172.440 174.634 -2.194 RESID 27 (I): CA 60.507 60.507 59.792 0.715 RESID 27 (I): CB 43.183 43.183 42.032 1.151 RESID 27 (I): H 8.814 8.814 8.501 0.313 RESID 28 (G): N 112.172 112.172 112.808 -0.636 RESID 28 (G): C 174.772 174.772 174.200 0.572 RESID 28 (G): CA 45.997 45.997 46.078 -0.081 RESID 28 (G): H 8.553 8.553 8.802 -0.249 RESID 29 (I): N 133.320 133.320 125.121 8.199 RESID 29 (I): HA 4.826 4.826 4.421 0.405 RESID 29 (I): C 176.677 176.677 176.631 0.046 RESID 29 (I): CA 59.212 59.212 60.783 -1.571 RESID 29 (I): CB 35.861 35.861 36.726 -0.865 RESID 29 (I): H 10.142 10.142 8.654 1.488 RESID 30 (G): N 108.192 108.192 112.513 -4.321 RESID 30 (G): C 173.131 173.131 174.259 -1.128 RESID 30 (G): CA 47.191 47.191 46.059 1.132 RESID 30 (G): H 8.121 8.121 8.395 -0.274 RESID 31 (H): N 115.740 115.740 120.205 -4.465 RESID 31 (H): HA 4.301 4.301 4.585 -0.284 RESID 31 (H): C 173.495 173.495 174.693 -1.198 RESID 31 (H): CA 56.674 56.674 54.815 1.859 RESID 31 (H): CB 27.571 27.571 29.648 -2.077 RESID 31 (H): H 8.266 8.266 8.369 -0.103 RESID 32 (L): N 132.140 132.140 128.635 3.505 RESID 32 (L): HA 4.089 4.089 3.990 0.099 RESID 32 (L): C 176.486 176.486 175.554 0.932 RESID 32 (L): CA 55.840 55.840 55.431 0.409 RESID 32 (L): CB 41.934 41.934 42.149 -0.215 RESID 32 (L): H 7.873 7.873 8.860 -0.987 RESID 33 (L): N 125.594 125.594 126.210 -0.616 RESID 33 (L): HA 4.436 4.436 4.334 0.102 RESID 33 (L): C 176.139 176.139 177.124 -0.985 RESID 33 (L): CA 55.682 55.682 55.909 -0.227 RESID 33 (L): CB 43.449 43.449 43.068 0.382 RESID 33 (L): H 9.060 9.060 8.761 0.299 RESID 34 (T): N 109.512 109.512 109.037 0.475 RESID 34 (T): HA 4.485 4.485 4.390 0.095 RESID 34 (T): C 171.666 171.666 172.302 -0.636 RESID 34 (T): CA 60.278 60.278 61.358 -1.080 RESID 34 (T): CB 67.479 67.479 71.451 -3.972 RESID 34 (T): H 7.266 7.266 7.371 -0.105 RESID 35 (K): N 125.041 125.041 122.564 2.477 RESID 35 (K): HA 4.294 4.294 4.040 0.254 RESID 35 (K): C 176.714 176.714 176.761 -0.047 RESID 35 (K): CA 56.355 56.355 55.917 0.438 RESID 35 (K): CB 32.386 32.386 32.293 0.093 RESID 35 (K): H 8.556 8.556 8.284 0.272 RESID 36 (S): N 119.417 119.417 117.702 1.715 RESID 36 (S): CA 57.016 57.016 56.277 0.739 RESID 36 (S): CB 64.053 64.053 63.780 0.273 RESID 36 (S): H 8.671 8.671 7.812 0.859 RESID 37 (P): HA 4.834 4.834 4.577 0.257 RESID 37 (P): C 177.182 177.182 176.811 0.371 RESID 37 (P): CA 63.717 63.717 63.435 0.282 RESID 37 (P): CB 30.652 30.652 31.940 -1.288 RESID 38 (S): N 116.310 116.310 116.117 0.193 RESID 38 (S): HA 4.703 4.703 4.571 0.132 RESID 38 (S): C 174.405 174.405 175.306 -0.901 RESID 38 (S): CA 56.494 56.494 56.685 -0.191 RESID 38 (S): CB 63.608 63.608 63.570 0.038 RESID 38 (S): H 8.189 8.189 7.760 0.429 RESID 39 (L): N 132.784 132.784 130.484 2.300 RESID 39 (L): HA 3.355 3.355 3.349 0.006 RESID 39 (L): C 178.441 178.441 177.569 0.872 RESID 39 (L): CA 57.258 57.258 57.145 0.113 RESID 39 (L): CB 41.485 41.485 41.847 -0.362 RESID 39 (L): H 8.916 8.916 8.792 0.124 RESID 40 (N): N 116.840 116.840 117.512 -0.672 RESID 40 (N): HA 4.263 4.263 4.341 -0.078 RESID 40 (N): C 178.226 178.226 177.433 0.793 RESID 40 (N): CA 56.338 56.338 55.977 0.361 RESID 40 (N): CB 37.723 37.723 37.631 0.092 RESID 40 (N): H 8.255 8.255 8.220 0.035 RESID 41 (A): N 123.964 123.964 122.975 0.989 RESID 41 (A): HA 4.194 4.194 3.996 0.198 RESID 41 (A): C 179.835 179.835 178.893 0.942 RESID 41 (A): CA 54.868 54.868 54.927 -0.059 RESID 41 (A): CB 17.872 17.872 18.353 -0.481 RESID 41 (A): H 7.710 7.710 7.590 0.120 RESID 42 (A): N 121.099 121.099 121.295 -0.196 RESID 42 (A): HA 3.750 3.750 3.871 -0.121 RESID 42 (A): C 178.838 178.838 179.450 -0.612 RESID 42 (A): CA 55.533 55.533 55.101 0.432 RESID 42 (A): CB 18.576 18.576 18.079 0.496 RESID 42 (A): H 7.571 7.571 7.856 -0.284 RESID 43 (K): N 117.308 117.308 118.137 -0.829 RESID 43 (K): HA 3.654 3.654 3.892 -0.238 RESID 43 (K): C 177.511 177.511 178.920 -1.409 RESID 43 (K): CA 60.659 60.659 59.715 0.944 RESID 43 (K): CB 32.427 32.427 32.138 0.289 RESID 43 (K): H 8.377 8.377 8.249 0.128 RESID 44 (S): N 114.066 114.066 115.250 -1.184 RESID 44 (S): HA 4.256 4.256 4.166 0.090 RESID 44 (S): C 177.894 177.894 176.608 1.286 RESID 44 (S): CA 61.764 61.764 61.396 0.368 RESID 44 (S): CB 62.722 62.722 62.553 0.169 RESID 44 (S): H 7.895 7.895 8.145 -0.250 RESID 45 (E): N 120.349 120.349 121.230 -0.881 RESID 45 (E): HA 4.107 4.107 4.043 0.064 RESID 45 (E): C 179.336 179.336 179.150 0.186 RESID 45 (E): CA 58.426 58.426 58.997 -0.571 RESID 45 (E): CB 29.348 29.348 29.325 0.023 RESID 45 (E): H 7.988 7.988 7.880 0.108 RESID 46 (L): N 122.887 122.887 122.341 0.546 RESID 46 (L): HA 3.938 3.938 4.063 -0.125 RESID 46 (L): C 177.291 177.291 178.302 -1.011 RESID 46 (L): CA 57.649 57.649 58.187 -0.538 RESID 46 (L): CB 41.616 41.616 41.660 -0.044 RESID 46 (L): H 8.286 8.286 8.318 -0.032 RESID 47 (D): N 120.418 120.418 119.885 0.533 RESID 47 (D): HA 4.760 4.760 4.491 0.269 RESID 47 (D): C 180.926 180.926 179.131 1.795 RESID 47 (D): CA 57.318 57.318 57.420 -0.102 RESID 47 (D): CB 40.029 40.029 40.253 -0.224 RESID 47 (D): H 8.553 8.553 8.427 0.126 RESID 48 (K): N 120.743 120.743 120.003 0.740 RESID 48 (K): HA 4.003 4.003 4.064 -0.061 RESID 48 (K): C 178.198 178.198 178.307 -0.109 RESID 48 (K): CA 59.181 59.181 58.870 0.311 RESID 48 (K): CB 32.704 32.704 32.594 0.110 RESID 48 (K): H 7.747 7.747 7.932 -0.185 RESID 49 (A): N 121.258 121.258 121.926 -0.668 RESID 49 (A): HA 4.156 4.156 4.215 -0.059 RESID 49 (A): C 179.386 179.386 179.201 0.185 RESID 49 (A): CA 54.472 54.472 54.553 -0.081 RESID 49 (A): CB 18.234 18.234 18.978 -0.744 RESID 49 (A): H 7.925 7.925 7.968 -0.043 RESID 50 (I): N 114.806 114.806 115.952 -1.146 RESID 50 (I): HA 4.078 4.078 4.055 0.023 RESID 50 (I): C 177.205 177.205 177.212 -0.007 RESID 50 (I): CA 59.102 59.102 61.054 -1.952 RESID 50 (I): CB 37.294 37.294 38.431 -1.137 RESID 50 (I): H 8.323 8.323 7.717 0.606 RESID 51 (G): N 109.238 109.238 109.794 -0.556 RESID 51 (G): C 173.771 173.771 173.779 -0.008 RESID 51 (G): CA 45.922 45.922 45.156 0.766 RESID 51 (G): H 8.340 8.340 8.382 -0.042 RESID 52 (R): N 115.526 115.526 116.558 -1.032 RESID 52 (R): HA 4.557 4.557 4.524 0.033 RESID 52 (R): C 172.391 172.391 173.395 -1.004 RESID 52 (R): CA 54.080 54.080 53.816 0.264 RESID 52 (R): CB 32.207 32.207 32.308 -0.101 RESID 52 (R): H 7.656 7.656 7.634 0.022 RESID 53 (N): N 115.684 115.684 120.469 -4.785 RESID 53 (N): HA 4.696 4.696 4.948 -0.252 RESID 53 (N): C 175.491 175.491 174.997 0.494 RESID 53 (N): CA 53.151 53.151 52.826 0.325 RESID 53 (N): CB 37.677 37.677 38.708 -1.031 RESID 53 (N): H 8.241 8.241 8.688 -0.447 RESID 54 (T): N 119.609 119.609 118.034 1.575 RESID 54 (T): HA 4.300 4.300 4.498 -0.198 RESID 54 (T): C 177.264 177.264 174.678 2.586 RESID 54 (T): CA 63.701 63.701 60.889 2.812 RESID 54 (T): CB 70.615 70.615 70.632 -0.017 RESID 54 (T): H 9.034 9.034 8.769 0.265 RESID 55 (N): N 120.027 120.027 118.460 1.567 RESID 55 (N): HA 4.384 4.384 4.693 -0.309 RESID 55 (N): C 175.774 175.774 175.677 0.097 RESID 55 (N): CA 54.426 54.426 52.036 2.389 RESID 55 (N): CB 38.645 38.645 38.722 -0.077 RESID 55 (N): H 9.426 9.426 8.343 1.083 RESID 56 (G): N 103.056 103.056 108.273 -5.217 RESID 56 (G): C 172.072 172.072 172.904 -0.832 RESID 56 (G): CA 46.186 46.186 46.170 0.016 RESID 56 (G): H 8.662 8.662 7.812 0.850 RESID 57 (V): N 119.999 119.999 118.576 1.423 RESID 57 (V): HA 5.129 5.129 5.294 -0.165 RESID 57 (V): C 174.971 174.971 174.881 0.090 RESID 57 (V): CA 61.021 61.021 59.693 1.328 RESID 57 (V): CB 35.171 35.171 34.645 0.526 RESID 57 (V): H 7.444 7.444 7.424 0.020 RESID 58 (I): N 116.746 116.746 121.353 -4.607 RESID 58 (I): HA 4.846 4.846 5.098 -0.252 RESID 58 (I): C 175.376 175.376 175.220 0.156 RESID 58 (I): CA 58.639 58.639 57.919 0.720 RESID 58 (I): CB 41.872 41.872 41.932 -0.060 RESID 58 (I): H 8.562 8.562 9.078 -0.516 RESID 59 (T): N 109.208 109.208 112.613 -3.405 RESID 59 (T): HA 4.632 4.632 4.664 -0.032 RESID 59 (T): C 176.431 176.431 174.817 1.614 RESID 59 (T): CA 59.899 59.899 60.188 -0.289 RESID 59 (T): CB 71.419 71.419 70.284 1.135 RESID 59 (T): H 8.682 8.682 9.064 -0.382 RESID 60 (K): N 121.442 121.442 121.691 -0.249 RESID 60 (K): HA 3.839 3.839 3.961 -0.122 RESID 60 (K): C 178.238 178.238 178.337 -0.099 RESID 60 (K): CA 60.763 60.763 60.463 0.300 RESID 60 (K): CB 32.016 32.016 32.270 -0.254 RESID 60 (K): H 9.097 9.097 8.821 0.276 RESID 61 (D): N 117.513 117.513 118.395 -0.882 RESID 61 (D): HA 4.367 4.367 4.412 -0.045 RESID 61 (D): C 179.613 179.613 179.024 0.589 RESID 61 (D): CA 57.355 57.355 57.529 -0.173 RESID 61 (D): CB 40.521 40.521 40.180 0.341 RESID 61 (D): H 8.234 8.234 8.538 -0.304 RESID 62 (E): N 121.613 121.613 120.199 1.414 RESID 62 (E): HA 3.889 3.889 4.073 -0.184 RESID 62 (E): C 178.900 178.900 178.833 0.067 RESID 62 (E): CA 59.050 59.050 59.117 -0.067 RESID 62 (E): CB 29.483 29.483 29.600 -0.117 RESID 62 (E): H 7.725 7.725 7.895 -0.170 RESID 63 (A): N 121.265 121.265 122.803 -1.538 RESID 63 (A): HA 3.884 3.884 3.968 -0.084 RESID 63 (A): C 180.712 180.712 179.771 0.941 RESID 63 (A): CA 55.102 55.102 55.699 -0.597 RESID 63 (A): CB 18.491 18.491 18.406 0.085 RESID 63 (A): H 8.500 8.500 8.404 0.096 RESID 64 (E): N 120.135 120.135 118.222 1.913 RESID 64 (E): HA 4.094 4.094 4.191 -0.097 RESID 64 (E): C 177.848 177.848 178.926 -1.078 RESID 64 (E): CA 59.757 59.757 59.422 0.335 RESID 64 (E): CB 29.113 29.113 29.634 -0.521 RESID 64 (E): H 8.412 8.412 8.394 0.018 RESID 65 (K): N 122.023 122.023 121.372 0.651 RESID 65 (K): HA 4.152 4.152 4.096 0.056 RESID 65 (K): C 179.601 179.601 179.007 0.594 RESID 65 (K): CA 60.118 60.118 59.644 0.474 RESID 65 (K): CB 32.320 32.320 32.417 -0.097 RESID 65 (K): H 7.853 7.853 8.011 -0.158 RESID 66 (L): N 118.739 118.739 119.321 -0.582 RESID 66 (L): HA 3.933 3.933 3.920 0.013 RESID 66 (L): C 177.920 177.920 179.095 -1.175 RESID 66 (L): CA 57.502 57.502 57.905 -0.403 RESID 66 (L): CB 42.380 42.380 41.617 0.763 RESID 66 (L): H 7.822 7.822 8.108 -0.286 RESID 67 (F): N 119.050 119.050 120.247 -1.197 RESID 67 (F): HA 5.195 5.195 4.284 0.911 RESID 67 (F): C 177.421 177.421 177.555 -0.134 RESID 67 (F): CA 59.933 59.933 60.828 -0.895 RESID 67 (F): CB 39.975 39.975 38.942 1.033 RESID 67 (F): H 8.075 8.075 8.470 -0.395 RESID 68 (N): N 118.041 118.041 117.403 0.638 RESID 68 (N): HA 4.249 4.249 4.367 -0.118 RESID 68 (N): C 178.777 178.777 177.572 1.205 RESID 68 (N): CA 57.058 57.058 56.540 0.518 RESID 68 (N): CB 38.491 38.491 38.599 -0.108 RESID 68 (N): H 8.505 8.505 8.570 -0.065 RESID 69 (Q): N 118.812 118.812 119.175 -0.363 RESID 69 (Q): HA 4.179 4.179 3.989 0.190 RESID 69 (Q): C 178.938 178.938 178.437 0.501 RESID 69 (Q): CA 58.889 58.889 59.149 -0.260 RESID 69 (Q): CB 28.552 28.552 28.695 -0.143 RESID 69 (Q): H 7.763 7.763 8.083 -0.320 RESID 70 (D): N 123.281 123.281 120.932 2.349 RESID 70 (D): HA 4.499 4.499 4.449 0.050 RESID 70 (D): C 180.101 180.101 178.999 1.102 RESID 70 (D): CA 57.042 57.042 57.368 -0.326 RESID 70 (D): CB 40.440 40.440 40.549 -0.109 RESID 70 (D): H 8.757 8.757 8.455 0.302 RESID 71 (V): N 125.532 125.532 120.747 4.785 RESID 71 (V): HA 3.596 3.596 3.494 0.102 RESID 71 (V): C 177.160 177.160 177.567 -0.407 RESID 71 (V): CA 68.009 68.009 66.777 1.232 RESID 71 (V): CB 31.583 31.583 31.226 0.357 RESID 71 (V): H 9.015 9.015 8.363 0.652 RESID 72 (D): N 119.221 119.221 119.989 -0.768 RESID 72 (D): HA 4.362 4.362 4.248 0.114 RESID 72 (D): C 178.561 178.561 178.191 0.370 RESID 72 (D): CA 57.323 57.323 57.305 0.018 RESID 72 (D): CB 41.083 41.083 40.084 0.999 RESID 72 (D): H 7.599 7.599 8.146 -0.547 RESID 73 (A): N 120.038 120.038 121.712 -1.674 RESID 73 (A): HA 3.999 3.999 4.035 -0.036 RESID 73 (A): C 180.491 180.491 179.564 0.927 RESID 73 (A): CA 55.086 55.086 55.057 0.029 RESID 73 (A): CB 18.522 18.522 18.209 0.313 RESID 73 (A): H 8.276 8.276 8.254 0.022 RESID 74 (A): N 123.435 123.435 121.797 1.638 RESID 74 (A): HA 4.163 4.163 3.984 0.179 RESID 74 (A): C 178.997 178.997 179.512 -0.515 RESID 74 (A): CA 54.827 54.827 54.893 -0.066 RESID 74 (A): CB 18.430 18.430 18.454 -0.024 RESID 74 (A): H 7.925 7.925 7.716 0.209 RESID 75 (V): N 118.091 118.091 119.451 -1.360 RESID 75 (V): HA 3.231 3.231 3.316 -0.085 RESID 75 (V): C 178.108 178.108 177.676 0.432 RESID 75 (V): CA 67.042 67.042 66.932 0.110 RESID 75 (V): CB 31.838 31.838 31.424 0.414 RESID 75 (V): H 8.141 8.141 7.894 0.247 RESID 76 (R): N 117.779 117.779 119.924 -2.145 RESID 76 (R): HA 3.801 3.801 3.910 -0.109 RESID 76 (R): C 178.816 178.816 178.674 0.142 RESID 76 (R): CA 59.912 59.912 59.858 0.054 RESID 76 (R): CB 30.226 30.226 29.931 0.295 RESID 76 (R): H 8.358 8.358 8.638 -0.280 RESID 77 (G): N 105.669 105.669 106.960 -1.291 RESID 77 (G): C 176.097 176.097 176.052 0.045 RESID 77 (G): CA 46.674 46.674 46.808 -0.134 RESID 77 (G): H 7.999 7.999 8.124 -0.125 RESID 78 (I): N 122.001 122.001 122.059 -0.058 RESID 78 (I): HA 3.643 3.643 3.701 -0.058 RESID 78 (I): C 177.194 177.194 178.272 -1.078 RESID 78 (I): CA 65.222 65.222 64.734 0.488 RESID 78 (I): CB 37.962 37.962 37.900 0.062 RESID 78 (I): H 7.579 7.579 7.756 -0.177 RESID 79 (L): N 115.459 115.459 117.797 -2.338 RESID 79 (L): HA 3.760 3.760 4.021 -0.261 RESID 79 (L): C 178.673 178.673 178.112 0.561 RESID 79 (L): CA 57.217 57.217 56.950 0.267 RESID 79 (L): CB 41.444 41.444 41.625 -0.181 RESID 79 (L): H 7.929 7.929 8.041 -0.112 RESID 80 (R): N 114.830 114.830 114.606 0.224 RESID 80 (R): HA 4.256 4.256 4.311 -0.055 RESID 80 (R): C 175.076 175.076 175.786 -0.710 RESID 80 (R): CA 56.029 56.029 56.143 -0.114 RESID 80 (R): CB 30.375 30.375 30.606 -0.231 RESID 80 (R): H 7.680 7.680 7.644 0.036 RESID 81 (N): N 120.935 120.935 118.727 2.208 RESID 81 (N): HA 4.759 4.759 4.785 -0.026 RESID 81 (N): C 174.612 174.612 175.201 -0.589 RESID 81 (N): CA 52.514 52.514 52.282 0.232 RESID 81 (N): CB 39.799 39.799 40.288 -0.489 RESID 81 (N): H 7.516 7.516 7.500 0.016 RESID 82 (A): N 128.007 128.007 129.593 -1.586 RESID 82 (A): HA 4.072 4.072 4.156 -0.084 RESID 82 (A): C 178.837 178.837 178.547 0.290 RESID 82 (A): CA 54.885 54.885 54.544 0.341 RESID 82 (A): CB 18.977 18.977 18.820 0.157 RESID 82 (A): H 8.784 8.784 8.958 -0.174 RESID 83 (K): N 114.232 114.232 117.367 -3.135 RESID 83 (K): HA 4.231 4.231 4.210 0.021 RESID 83 (K): C 177.362 177.362 178.590 -1.228 RESID 83 (K): CA 57.565 57.565 58.514 -0.949 RESID 83 (K): CB 32.803 32.803 32.929 -0.126 RESID 83 (K): H 8.075 8.075 8.186 -0.111 RESID 84 (L): N 115.899 115.899 120.253 -4.354 RESID 84 (L): HA 4.179 4.179 4.065 0.114 RESID 84 (L): C 178.322 178.322 178.228 0.094 RESID 84 (L): CA 56.631 56.631 57.136 -0.505 RESID 84 (L): CB 42.933 42.933 42.004 0.929 RESID 84 (L): H 7.422 7.422 8.419 -0.997 RESID 85 (K): N 120.723 120.723 120.611 0.112 RESID 85 (K): CA 62.536 62.536 61.989 0.547 RESID 85 (K): CB 29.963 29.963 30.490 -0.527 RESID 85 (K): H 8.407 8.407 8.376 0.031 RESID 86 (P): HA 4.461 4.461 4.319 0.142 RESID 86 (P): C 180.075 180.075 179.198 0.877 RESID 86 (P): CA 65.844 65.844 65.811 0.034 RESID 86 (P): CB 30.807 30.807 31.122 -0.315 RESID 87 (V): N 116.002 116.002 118.681 -2.679 RESID 87 (V): HA 3.790 3.790 3.757 0.033 RESID 87 (V): C 178.477 178.477 178.264 0.213 RESID 87 (V): CA 65.433 65.433 66.283 -0.850 RESID 87 (V): CB 31.496 31.496 31.759 -0.262 RESID 87 (V): H 6.903 6.903 7.260 -0.357 RESID 88 (Y): N 123.146 123.146 121.223 1.923 RESID 88 (Y): HA 3.937 3.937 4.148 -0.211 RESID 88 (Y): C 177.346 177.346 178.207 -0.861 RESID 88 (Y): CA 63.012 63.012 61.991 1.021 RESID 88 (Y): CB 39.695 39.695 38.421 1.274 RESID 88 (Y): H 8.454 8.454 8.686 -0.232 RESID 89 (D): N 117.059 117.059 117.613 -0.554 RESID 89 (D): HA 4.308 4.308 4.361 -0.053 RESID 89 (D): C 178.136 178.136 178.436 -0.300 RESID 89 (D): CA 56.625 56.625 57.285 -0.660 RESID 89 (D): CB 40.586 40.586 40.152 0.434 RESID 89 (D): H 9.057 9.057 8.922 0.135 RESID 90 (S): N 113.398 113.398 114.069 -0.671 RESID 90 (S): HA 4.435 4.435 4.340 0.095 RESID 90 (S): C 174.464 174.464 175.026 -0.562 RESID 90 (S): CA 59.549 59.549 59.553 -0.004 RESID 90 (S): CB 64.598 64.598 63.447 1.151 RESID 90 (S): H 7.385 7.385 7.643 -0.258 RESID 91 (L): N 123.580 123.580 123.678 -0.098 RESID 91 (L): HA 4.413 4.413 4.515 -0.102 RESID 91 (L): C 176.375 176.375 176.801 -0.426 RESID 91 (L): CA 55.070 55.070 54.006 1.064 RESID 91 (L): CB 42.810 42.810 43.156 -0.346 RESID 91 (L): H 7.477 7.477 7.361 0.116 RESID 92 (D): N 116.218 116.218 122.014 -5.796 RESID 92 (D): HA 4.566 4.566 4.481 0.085 RESID 92 (D): C 175.360 175.360 176.720 -1.360 RESID 92 (D): CA 52.587 52.587 53.968 -1.381 RESID 92 (D): CB 42.840 42.840 42.150 0.690 RESID 92 (D): H 7.440 7.440 8.458 -1.018 RESID 93 (A): N 119.801 119.801 122.083 -2.282 RESID 93 (A): HA 3.740 3.740 4.045 -0.305 RESID 93 (A): C 179.894 179.894 179.750 0.144 RESID 93 (A): CA 56.229 56.229 54.817 1.412 RESID 93 (A): CB 19.309 19.309 18.859 0.450 RESID 93 (A): H 8.682 8.682 8.539 0.143 RESID 94 (V): N 118.735 118.735 118.184 0.551 RESID 94 (V): HA 3.028 3.028 3.228 -0.200 RESID 94 (V): C 177.116 177.116 177.847 -0.731 RESID 94 (V): CA 65.718 65.718 65.776 -0.058 RESID 94 (V): CB 30.940 30.940 31.134 -0.194 RESID 94 (V): H 7.580 7.580 7.584 -0.004 RESID 95 (R): N 119.108 119.108 118.646 0.462 RESID 95 (R): HA 3.280 3.280 3.638 -0.358 RESID 95 (R): C 178.366 178.366 178.739 -0.373 RESID 95 (R): CA 60.414 60.414 59.401 1.012 RESID 95 (R): CB 30.423 30.423 29.998 0.425 RESID 95 (R): H 7.729 7.729 8.090 -0.361 RESID 96 (R): N 118.307 118.307 119.590 -1.283 RESID 96 (R): HA 3.654 3.654 3.997 -0.343 RESID 96 (R): C 177.841 177.841 178.399 -0.558 RESID 96 (R): CA 60.658 60.658 59.404 1.254 RESID 96 (R): CB 30.511 30.511 29.699 0.812 RESID 96 (R): H 8.638 8.638 8.400 0.238 RESID 97 (A): N 120.196 120.196 121.283 -1.087 RESID 97 (A): HA 3.987 3.987 4.006 -0.019 RESID 97 (A): C 178.768 178.768 178.948 -0.180 RESID 97 (A): CA 55.234 55.234 55.045 0.189 RESID 97 (A): CB 18.254 18.254 18.249 0.005 RESID 97 (A): H 7.019 7.019 7.440 -0.421 RESID 98 (A): N 119.143 119.143 121.022 -1.879 RESID 98 (A): HA 3.572 3.572 3.735 -0.163 RESID 98 (A): C 177.328 177.328 179.009 -1.681 RESID 98 (A): CA 55.437 55.437 54.507 0.930 RESID 98 (A): CB 15.893 15.893 17.463 -1.570 RESID 98 (A): H 7.097 7.097 7.177 -0.080 RESID 99 (A): N 119.971 119.971 121.222 -1.251 RESID 99 (A): HA 3.596 3.596 3.660 -0.064 RESID 99 (A): C 178.026 178.026 179.506 -1.480 RESID 99 (A): CA 55.384 55.384 55.130 0.254 RESID 99 (A): CB 18.417 18.417 18.906 -0.489 RESID 99 (A): H 7.665 7.665 7.657 0.008 RESID 100 (I): N 116.372 116.372 117.767 -1.395 RESID 100 (I): HA 3.332 3.332 3.677 -0.345 RESID 100 (I): C 177.103 177.103 177.452 -0.349 RESID 100 (I): CA 64.658 64.658 65.154 -0.496 RESID 100 (I): CB 37.011 37.011 37.815 -0.804 RESID 100 (I): H 8.110 8.110 8.272 -0.162 RESID 101 (N): N 116.550 116.550 117.114 -0.564 RESID 101 (N): HA 3.887 3.887 4.599 -0.712 RESID 101 (N): C 177.350 177.350 178.352 -1.002 RESID 101 (N): CA 57.096 57.096 55.610 1.486 RESID 101 (N): CB 38.922 38.922 38.712 0.210 RESID 101 (N): H 8.098 8.098 7.645 0.453 RESID 102 (M): N 114.177 114.177 119.436 -5.259 RESID 102 (M): HA 3.746 3.746 4.035 -0.289 RESID 102 (M): C 177.507 177.507 177.918 -0.411 RESID 102 (M): CA 60.473 60.473 57.542 2.931 RESID 102 (M): CB 33.218 33.218 31.688 1.530 RESID 102 (M): H 7.647 7.647 8.235 -0.588 RESID 103 (V): N 107.836 107.836 115.677 -7.841 RESID 103 (V): HA 4.198 4.198 3.914 0.284 RESID 103 (V): C 175.893 175.893 176.047 -0.154 RESID 103 (V): CA 60.939 60.939 62.791 -1.852 RESID 103 (V): CB 31.098 31.098 32.304 -1.206 RESID 103 (V): H 7.332 7.332 7.558 -0.226 RESID 104 (F): N 125.985 125.985 122.615 3.370 RESID 104 (F): HA 4.107 4.107 4.387 -0.280 RESID 104 (F): C 176.884 176.884 174.250 2.634 RESID 104 (F): CA 60.915 60.915 57.707 3.208 RESID 104 (F): CB 39.768 39.768 37.503 2.265 RESID 104 (F): H 7.978 7.978 7.405 0.573 RESID 105 (Q): N 120.302 120.302 120.647 -0.345 RESID 105 (Q): HA 3.510 3.510 3.829 -0.319 RESID 105 (Q): C 174.976 174.976 175.319 -0.343 RESID 105 (Q): CA 57.730 57.730 56.494 1.236 RESID 105 (Q): CB 27.304 27.304 26.483 0.821 RESID 105 (Q): H 8.448 8.448 8.665 -0.217 RESID 106 (M): N 117.189 117.189 116.783 0.406 RESID 106 (M): HA 4.184 4.184 4.413 -0.229 RESID 106 (M): C 176.961 176.961 176.968 -0.007 RESID 106 (M): CA 54.873 54.873 54.868 0.005 RESID 106 (M): CB 30.057 30.057 32.743 -2.686 RESID 106 (M): H 8.987 8.987 8.274 0.713 RESID 107 (G): N 107.787 107.787 106.912 0.875 RESID 107 (G): C 174.999 174.999 174.451 0.548 RESID 107 (G): CA 46.219 46.219 44.456 1.763 RESID 107 (G): H 7.777 7.777 7.430 0.347 RESID 108 (E): N 123.604 123.604 120.605 2.999 RESID 108 (E): HA 3.984 3.984 4.084 -0.100 RESID 108 (E): C 179.574 179.574 178.386 1.188 RESID 108 (E): CA 59.944 59.944 59.801 0.143 RESID 108 (E): CB 29.939 29.939 29.790 0.149 RESID 108 (E): H 8.779 8.779 8.961 -0.182 RESID 109 (T): N 111.822 111.822 111.287 0.535 RESID 109 (T): HA 4.176 4.176 4.268 -0.092 RESID 109 (T): C 178.459 178.459 176.701 1.758 RESID 109 (T): CA 65.535 65.535 65.691 -0.156 RESID 109 (T): CB 67.945 67.945 68.204 -0.258 RESID 109 (T): H 8.576 8.576 8.401 0.175 RESID 110 (G): N 115.113 115.113 110.501 4.612 RESID 110 (G): C 175.653 175.653 175.562 0.091 RESID 110 (G): CA 47.217 47.217 46.231 0.986 RESID 110 (G): H 8.521 8.521 8.060 0.461 RESID 111 (V): N 120.852 120.852 123.054 -2.202 RESID 111 (V): HA 3.521 3.521 3.632 -0.111 RESID 111 (V): C 179.689 179.689 177.972 1.717 RESID 111 (V): CA 67.054 67.054 66.418 0.636 RESID 111 (V): CB 31.832 31.832 31.718 0.114 RESID 111 (V): H 8.048 8.048 7.833 0.215 RESID 112 (A): N 124.525 124.525 122.146 2.379 RESID 112 (A): HA 4.142 4.142 3.960 0.182 RESID 112 (A): C 179.412 179.412 178.991 0.421 RESID 112 (A): CA 55.423 55.423 55.266 0.157 RESID 112 (A): CB 18.258 18.258 18.136 0.122 RESID 112 (A): H 8.255 8.255 8.095 0.160 RESID 113 (A): N 120.490 120.490 122.140 -1.650 RESID 113 (A): HA 4.182 4.182 4.175 0.007 RESID 113 (A): C 179.965 179.965 179.452 0.513 RESID 113 (A): CA 54.970 54.970 54.708 0.262 RESID 113 (A): CB 18.063 18.063 18.511 -0.448 RESID 113 (A): H 7.861 7.861 8.028 -0.167 RESID 114 (F): N 120.157 120.157 119.412 0.745 RESID 114 (F): HA 4.057 4.057 4.294 -0.237 RESID 114 (F): C 177.765 177.765 178.397 -0.632 RESID 114 (F): CA 59.933 59.933 59.317 0.616 RESID 114 (F): CB 39.124 39.124 38.483 0.641 RESID 114 (F): H 8.126 8.126 8.354 -0.228 RESID 115 (T): N 114.478 114.478 115.621 -1.143 RESID 115 (T): HA 3.470 3.470 3.717 -0.247 RESID 115 (T): C 176.924 176.924 177.028 -0.104 RESID 115 (T): CA 67.000 67.000 67.070 -0.070 RESID 115 (T): CB 68.320 68.320 68.522 -0.202 RESID 115 (T): H 8.504 8.504 8.271 0.233 RESID 116 (N): N 119.632 119.632 118.956 0.676 RESID 116 (N): HA 4.500 4.500 4.490 0.010 RESID 116 (N): C 176.009 176.009 176.378 -0.369 RESID 116 (N): CA 57.243 57.243 55.819 1.424 RESID 116 (N): CB 38.600 38.600 38.184 0.416 RESID 116 (N): H 8.337 8.337 8.204 0.133 RESID 117 (S): N 112.765 112.765 112.322 0.443 RESID 117 (S): HA 4.590 4.590 4.560 0.030 RESID 117 (S): C 174.808 174.808 175.513 -0.705 RESID 117 (S): CA 59.470 59.470 58.790 0.680 RESID 117 (S): CB 64.474 64.474 64.107 0.367 RESID 117 (S): H 7.424 7.424 7.609 -0.185 RESID 118 (L): N 122.210 122.210 123.539 -1.329 RESID 118 (L): CB 39.650 39.650 39.098 0.552 RESID 118 (L): H 7.195 7.195 7.414 -0.219 RESID 119 (P): HA 4.282 4.282 4.140 0.142 RESID 119 (P): C 179.207 179.207 178.671 0.536 RESID 119 (P): CA 66.239 66.239 66.133 0.106 RESID 119 (P): CB 30.970 30.970 31.396 -0.426 RESID 120 (M): N 112.465 112.465 115.178 -2.713 RESID 120 (M): HA 4.005 4.005 4.321 -0.316 RESID 120 (M): C 178.137 178.137 178.350 -0.213 RESID 120 (M): CA 58.747 58.747 56.645 2.102 RESID 120 (M): CB 32.510 32.510 31.812 0.698 RESID 120 (M): H 7.126 7.126 7.392 -0.266 RESID 121 (L): N 118.534 118.534 121.587 -3.053 RESID 121 (L): HA 3.841 3.841 3.903 -0.062 RESID 121 (L): C 180.140 180.140 179.692 0.448 RESID 121 (L): CA 57.379 57.379 58.376 -0.997 RESID 121 (L): CB 42.137 42.137 41.263 0.874 RESID 121 (L): H 7.695 7.695 8.538 -0.843 RESID 122 (Q): N 119.537 119.537 118.823 0.714 RESID 122 (Q): HA 3.862 3.862 4.031 -0.169 RESID 122 (Q): C 176.722 176.722 177.745 -1.023 RESID 122 (Q): CA 58.840 58.840 58.214 0.626 RESID 122 (Q): CB 28.791 28.791 28.741 0.049 RESID 122 (Q): H 8.845 8.845 8.031 0.814 RESID 123 (Q): N 113.333 113.333 115.706 -2.373 RESID 123 (Q): HA 4.154 4.154 4.209 -0.055 RESID 123 (Q): C 174.075 174.075 175.005 -0.930 RESID 123 (Q): CA 55.009 55.009 55.392 -0.383 RESID 123 (Q): CB 29.733 29.733 28.889 0.844 RESID 123 (Q): H 6.862 6.862 7.383 -0.521 RESID 124 (K): N 114.431 114.431 113.868 0.563 RESID 124 (K): HA 4.455 4.455 2.295 2.160 RESID 124 (K): C 174.727 174.727 175.174 -0.447 RESID 124 (K): CA 56.449 56.449 56.284 0.165 RESID 124 (K): CB 28.383 28.383 29.434 -1.051 RESID 124 (K): H 7.238 7.238 7.369 -0.131 RESID 125 (R): N 119.411 119.411 118.778 0.633 RESID 125 (R): HA 4.260 4.260 4.262 -0.002 RESID 125 (R): C 177.251 177.251 176.174 1.077 RESID 125 (R): CA 53.573 53.573 53.886 -0.313 RESID 125 (R): CB 28.211 28.211 27.670 0.541 RESID 125 (R): H 7.651 7.651 7.935 -0.284 RESID 126 (W): N 119.823 119.823 123.355 -3.532 RESID 126 (W): HA 4.322 4.322 4.262 0.060 RESID 126 (W): C 178.830 178.830 177.663 1.167 RESID 126 (W): CA 58.824 58.824 60.328 -1.504 RESID 126 (W): CB 31.461 31.461 29.272 2.189 RESID 126 (W): H 6.865 6.865 7.410 -0.545 RESID 127 (D): N 116.894 116.894 118.417 -1.523 RESID 127 (D): HA 4.400 4.400 4.402 -0.002 RESID 127 (D): C 178.748 178.748 178.448 0.300 RESID 127 (D): CA 57.685 57.685 57.798 -0.113 RESID 127 (D): CB 40.047 40.047 39.821 0.226 RESID 127 (D): H 8.598 8.598 8.778 -0.180 RESID 128 (E): N 120.788 120.788 120.246 0.542 RESID 128 (E): HA 3.974 3.974 4.003 -0.029 RESID 128 (E): C 180.057 180.057 178.688 1.369 RESID 128 (E): CA 59.526 59.526 59.279 0.247 RESID 128 (E): CB 29.871 29.871 29.395 0.476 RESID 128 (E): H 8.191 8.191 8.463 -0.272 RESID 129 (A): N 122.103 122.103 122.311 -0.208 RESID 129 (A): HA 3.970 3.970 3.942 0.028 RESID 129 (A): C 178.495 178.495 179.322 -0.827 RESID 129 (A): CA 55.043 55.043 55.294 -0.251 RESID 129 (A): CB 17.771 17.771 18.310 -0.539 RESID 129 (A): H 8.587 8.587 8.475 0.112 RESID 130 (A): N 119.336 119.336 121.280 -1.944 RESID 130 (A): HA 4.043 4.043 3.951 0.092 RESID 130 (A): C 179.804 179.804 179.619 0.185 RESID 130 (A): CA 55.818 55.818 55.192 0.626 RESID 130 (A): CB 18.896 18.896 18.472 0.424 RESID 130 (A): H 8.235 8.235 8.101 0.134 RESID 131 (V): N 118.685 118.685 118.933 -0.248 RESID 131 (V): HA 3.579 3.579 3.397 0.182 RESID 131 (V): C 178.078 178.078 178.219 -0.141 RESID 131 (V): CA 66.319 66.319 66.857 -0.538 RESID 131 (V): CB 32.135 32.135 31.433 0.702 RESID 131 (V): H 7.697 7.697 8.248 -0.551 RESID 132 (N): N 118.648 118.648 118.468 0.180 RESID 132 (N): HA 4.261 4.261 4.434 -0.173 RESID 132 (N): C 178.965 178.965 178.136 0.829 RESID 132 (N): CA 57.172 57.172 56.221 0.951 RESID 132 (N): CB 39.798 39.798 38.082 1.716 RESID 132 (N): H 7.569 7.569 8.155 -0.586 RESID 133 (L): N 120.750 120.750 121.244 -0.494 RESID 133 (L): HA 4.226 4.226 4.383 -0.157 RESID 133 (L): C 179.956 179.956 179.348 0.608 RESID 133 (L): CA 58.077 58.077 57.333 0.744 RESID 133 (L): CB 44.013 44.013 42.120 1.893 RESID 133 (L): H 8.903 8.903 8.357 0.546 RESID 134 (A): N 121.339 121.339 120.898 0.441 RESID 134 (A): HA 3.652 3.652 3.588 0.064 RESID 134 (A): C 176.582 176.582 178.191 -1.609 RESID 134 (A): CA 53.195 53.195 54.267 -1.072 RESID 134 (A): CB 17.536 17.536 18.289 -0.753 RESID 134 (A): H 7.681 7.681 8.050 -0.369 RESID 135 (K): N 116.197 116.197 114.808 1.389 RESID 135 (K): HA 4.370 4.370 4.391 -0.021 RESID 135 (K): C 176.573 176.573 176.424 0.149 RESID 135 (K): CA 55.564 55.564 55.283 0.281 RESID 135 (K): CB 32.696 32.696 32.188 0.508 RESID 135 (K): H 7.168 7.168 7.731 -0.563 RESID 136 (S): N 115.115 115.115 116.077 -0.962 RESID 136 (S): HA 4.503 4.503 4.638 -0.135 RESID 136 (S): C 174.968 174.968 175.703 -0.735 RESID 136 (S): CA 58.565 58.565 57.754 0.811 RESID 136 (S): CB 66.690 66.690 64.805 1.885 RESID 136 (S): H 7.546 7.546 7.823 -0.277 RESID 137 (R): N 122.827 122.827 123.398 -0.571 RESID 137 (R): HA 4.197 4.197 4.157 0.040 RESID 137 (R): C 178.570 178.570 177.921 0.649 RESID 137 (R): CA 59.338 59.338 60.290 -0.952 RESID 137 (R): CB 29.792 29.792 30.249 -0.457 RESID 137 (R): H 8.786 8.786 9.019 -0.233 RESID 138 (W): N 119.297 119.297 122.170 -2.873 RESID 138 (W): HA 4.078 4.078 4.384 -0.306 RESID 138 (W): C 176.101 176.101 177.804 -1.703 RESID 138 (W): CA 61.807 61.807 60.357 1.450 RESID 138 (W): CB 28.775 28.775 29.210 -0.435 RESID 138 (W): H 8.256 8.256 8.559 -0.303 RESID 139 (Y): N 117.950 117.950 118.492 -0.542 RESID 139 (Y): HA 3.116 3.116 3.983 -0.867 RESID 139 (Y): C 175.615 175.615 176.704 -1.089 RESID 139 (Y): CA 60.801 60.801 61.154 -0.353 RESID 139 (Y): CB 38.816 38.816 38.501 0.315 RESID 139 (Y): H 7.786 7.786 7.831 -0.045 RESID 140 (N): N 111.511 111.511 116.999 -5.488 RESID 140 (N): HA 4.251 4.251 4.539 -0.288 RESID 140 (N): C 176.804 176.804 176.631 0.173 RESID 140 (N): CA 55.359 55.359 55.137 0.222 RESID 140 (N): CB 39.590 39.590 38.433 1.157 RESID 140 (N): H 7.115 7.115 7.847 -0.732 RESID 141 (Q): N 117.466 117.466 117.386 0.080 RESID 141 (Q): HA 4.113 4.113 4.316 -0.203 RESID 141 (Q): CA 57.729 57.729 57.143 0.586 RESID 141 (Q): CB 29.647 29.647 30.011 -0.364 RESID 141 (Q): H 7.855 7.855 8.000 -0.145 RESID 142 (T): N 110.630 110.630 110.458 0.172 RESID 142 (T): CA 56.326 56.326 59.197 -2.871 RESID 142 (T): CB 69.490 69.490 69.480 0.010 RESID 142 (T): H 6.964 6.964 7.787 -0.823 RESID 143 (P): HA 3.661 3.661 3.451 0.210 RESID 143 (P): C 178.494 178.494 177.546 0.948 RESID 143 (P): CA 65.612 65.612 64.600 1.012 RESID 143 (P): CB 31.872 31.872 31.273 0.599 RESID 144 (N): N 116.334 116.334 117.825 -1.491 RESID 144 (N): HA 4.315 4.315 4.302 0.013 RESID 144 (N): C 177.341 177.341 177.018 0.323 RESID 144 (N): CA 56.668 56.668 56.294 0.374 RESID 144 (N): CB 37.666 37.666 37.475 0.191 RESID 144 (N): H 7.971 7.971 8.383 -0.412 RESID 145 (R): N 121.642 121.642 121.269 0.373 RESID 145 (R): HA 3.930 3.930 4.101 -0.171 RESID 145 (R): C 177.087 177.087 177.708 -0.621 RESID 145 (R): CA 58.135 58.135 59.183 -1.048 RESID 145 (R): CB 31.455 31.455 29.981 1.474 RESID 145 (R): H 7.750 7.750 8.093 -0.343 RESID 146 (A): N 119.316 119.316 121.580 -2.264 RESID 146 (A): HA 3.858 3.858 4.391 -0.533 RESID 146 (A): C 179.664 179.664 178.737 0.927 RESID 146 (A): CA 55.541 55.541 54.879 0.662 RESID 146 (A): CB 20.015 20.015 18.537 1.478 RESID 146 (A): H 8.429 8.429 8.171 0.258 RESID 147 (K): N 116.714 116.714 119.647 -2.933 RESID 147 (K): HA 4.041 4.041 4.120 -0.079 RESID 147 (K): C 179.974 179.974 178.900 1.074 RESID 147 (K): CA 60.729 60.729 60.010 0.719 RESID 147 (K): CB 32.788 32.788 32.377 0.411 RESID 147 (K): H 8.253 8.253 8.205 0.048 RESID 148 (R): N 119.234 119.234 118.573 0.661 RESID 148 (R): HA 3.833 3.833 3.941 -0.108 RESID 148 (R): C 180.146 180.146 178.936 1.210 RESID 148 (R): CA 60.793 60.793 59.330 1.463 RESID 148 (R): CB 30.238 30.238 30.041 0.197 RESID 148 (R): H 7.279 7.279 7.652 -0.373 RESID 149 (V): N 125.307 125.307 120.403 4.904 RESID 149 (V): HA 3.457 3.457 3.756 -0.299 RESID 149 (V): C 178.460 178.460 178.242 0.218 RESID 149 (V): CA 68.168 68.168 66.463 1.705 RESID 149 (V): CB 32.455 32.455 31.952 0.503 RESID 149 (V): H 8.816 8.816 7.485 1.331 RESID 150 (I): N 121.097 121.097 120.899 0.198 RESID 150 (I): HA 3.886 3.886 3.860 0.026 RESID 150 (I): C 178.378 178.378 178.129 0.249 RESID 150 (I): CA 67.368 67.368 65.813 1.555 RESID 150 (I): CB 37.699 37.699 37.828 -0.129 RESID 150 (I): H 9.547 9.547 8.852 0.695 RESID 151 (T): N 117.959 117.959 116.782 1.177 RESID 151 (T): HA 3.933 3.933 4.023 -0.090 RESID 151 (T): C 176.283 176.283 176.552 -0.269 RESID 151 (T): CA 67.403 67.403 67.636 -0.233 RESID 151 (T): CB 68.172 68.172 68.347 -0.175 RESID 151 (T): H 8.444 8.444 8.516 -0.072 RESID 152 (T): N 122.010 122.010 119.757 2.253 RESID 152 (T): HA 3.944 3.944 4.185 -0.241 RESID 152 (T): C 176.671 176.671 176.283 0.388 RESID 152 (T): CA 67.498 67.498 66.855 0.643 RESID 152 (T): H 7.964 7.964 7.761 0.203 RESID 153 (F): N 120.387 120.387 121.374 -0.987 RESID 153 (F): HA 3.953 3.953 4.115 -0.162 RESID 153 (F): C 178.321 178.321 177.407 0.914 RESID 153 (F): CA 62.709 62.709 61.165 1.544 RESID 153 (F): CB 39.340 39.340 38.391 0.949 RESID 153 (F): H 8.375 8.375 8.233 0.142 RESID 154 (R): N 118.015 118.015 119.542 -1.527 RESID 154 (R): HA 4.070 4.070 4.179 -0.109 RESID 154 (R): C 178.076 178.076 178.500 -0.424 RESID 154 (R): CA 60.362 60.362 59.935 0.427 RESID 154 (R): CB 31.546 31.546 30.576 0.970 RESID 154 (R): H 8.795 8.795 8.413 0.382 RESID 155 (T): N 104.622 104.622 108.817 -4.195 RESID 155 (T): HA 4.252 4.252 4.296 -0.044 RESID 155 (T): C 176.765 176.765 175.749 1.016 RESID 155 (T): CA 62.470 62.470 62.118 0.352 RESID 155 (T): CB 71.330 71.330 69.922 1.407 RESID 155 (T): H 8.169 8.169 7.906 0.263 RESID 156 (G): N 111.689 111.689 112.329 -0.640 RESID 156 (G): C 172.933 172.933 174.177 -1.244 RESID 156 (G): CA 46.167 46.167 45.925 0.242 RESID 156 (G): H 8.491 8.491 8.020 0.471 RESID 157 (T): N 108.301 108.301 110.526 -2.225 RESID 157 (T): HA 4.637 4.637 4.372 0.265 RESID 157 (T): C 174.086 174.086 173.021 1.065 RESID 157 (T): CA 58.748 58.748 59.397 -0.649 RESID 157 (T): CB 72.418 72.418 71.510 0.908 RESID 157 (T): H 7.603 7.603 7.255 0.348 RESID 158 (W): N 118.038 118.038 119.660 -1.622 RESID 158 (W): HA 5.064 5.064 4.928 0.136 RESID 158 (W): C 177.922 177.922 176.846 1.076 RESID 158 (W): CA 56.346 56.346 56.443 -0.097 RESID 158 (W): CB 29.779 29.779 29.350 0.429 RESID 158 (W): H 8.602 8.602 8.600 0.002 RESID 159 (D): N 119.620 119.620 122.120 -2.500 RESID 159 (D): HA 4.193 4.193 4.456 -0.263 RESID 159 (D): C 177.407 177.407 178.075 -0.668 RESID 159 (D): CA 58.779 58.779 57.604 1.175 RESID 159 (D): CB 40.674 40.674 40.252 0.422 RESID 159 (D): H 7.909 7.909 7.812 0.097 RESID 160 (A): N 119.985 119.985 121.161 -1.176 RESID 160 (A): HA 4.201 4.201 4.175 0.026 RESID 160 (A): C 177.362 177.362 177.927 -0.565 RESID 160 (A): CA 53.729 53.729 53.652 0.077 RESID 160 (A): CB 18.618 18.618 18.526 0.092 RESID 160 (A): H 9.187 9.187 8.336 0.851 RESID 161 (Y): N 113.735 113.735 113.361 0.374 RESID 161 (Y): HA 4.247 4.247 4.635 -0.388 RESID 161 (Y): C 175.125 175.125 177.424 -2.299 RESID 161 (Y): CA 58.909 58.909 58.246 0.663 RESID 161 (Y): CB 39.856 39.856 39.429 0.427 RESID 161 (Y): H 8.061 8.061 8.010 0.051 RESID 162 (K): N 119.491 119.491 120.345 -0.854 RESID 162 (K): HA 4.149 4.149 4.229 -0.080 RESID 162 (K): C 176.030 176.030 177.873 -1.843 RESID 162 (K): CA 57.458 57.458 58.404 -0.946 RESID 162 (K): CB 29.128 29.128 32.206 -3.078 RESID 162 (K): H 7.262 7.262 7.666 -0.404 RESID 163 (N): N 117.131 117.131 115.961 1.170 RESID 163 (N): HA 4.590 4.590 4.679 -0.089 RESID 163 (N): C 173.691 173.691 175.320 -1.629 RESID 163 (N): CA 53.884 53.884 53.503 0.381 RESID 163 (N): CB 38.142 38.142 39.058 -0.916 RESID 163 (N): H 8.457 8.457 8.403 0.054 N HA C CA CB H RESID 3 (I): -3.074 0.200 -2.333 -1.351 0.267 0.319 RESID 4 (F): 3.190 -0.162 -0.986 -1.273 -0.228 -0.704 RESID 5 (E): -1.281 -0.128 -0.705 -0.521 0.949 -0.706 RESID 6 (M): -2.380 -0.482 -0.979 -0.273 1.904 -0.444 RESID 7 (L): -1.794 -0.000 -0.202 0.139 0.569 -0.252 RESID 8 (R): 0.670 -0.297 1.250 1.911 0.270 0.029 RESID 9 (I): 2.276 -0.217 0.525 0.206 0.342 -0.328 RESID 10 (D): 0.270 -0.269 -0.726 1.395 0.688 0.035 RESID 11 (E): -0.880 0.081 0.746 0.256 -0.124 0.519 RESID 12 (G): 1.409 ----- -1.885 -0.303 ----- -0.394 RESID 13 (L): -3.917 -0.578 0.448 0.050 -0.765 -0.458 RESID 14 (R): 1.639 0.029 0.075 -0.616 0.386 -0.016 RESID 15 (L): 1.784 -0.044 -2.240 -0.300 -2.537 0.171 RESID 16 (K): -4.306 0.096 -0.680 -0.329 0.733 -0.195 RESID 17 (I): -5.405 -0.180 -1.662 0.482 1.109 -0.702 RESID 18 (Y): 2.045 -0.038 -0.824 0.315 0.607 0.253 RESID 19 (K): 1.669 -0.016 -0.397 0.103 0.351 -0.152 RESID 20 (D): 1.192 -0.163 -0.203 -0.390 -0.665 -0.295 RESID 21 (T): 0.516 -0.086 0.204 0.211 -0.057 -0.637 RESID 22 (E): 0.458 -0.137 -0.898 0.646 0.574 -0.095 RESID 23 (G): -0.121 ----- -0.391 -0.147 ----- -0.024 RESID 24 (Y): 1.079 0.366 1.752 -1.225 -0.771 0.063 RESID 25 (Y): -0.793 0.051 -0.882 -0.211 2.018 -0.198 RESID 26 (T): 2.595 0.149 7.666 -0.249 0.045 0.304 RESID 27 (I): -0.197 0.034 -2.194 0.715 1.151 0.313 RESID 28 (G): -0.636 ----- 0.572 -0.081 ----- -0.249 RESID 29 (I): 8.199 0.405 0.046 -1.571 -0.865 1.488 RESID 30 (G): -4.321 ----- -1.128 1.132 ----- -0.274 RESID 31 (H): -4.465 -0.284 -1.198 1.859 -2.077 -0.103 RESID 32 (L): 3.505 0.099 0.932 0.409 -0.215 -0.987 RESID 33 (L): -0.616 0.102 -0.985 -0.227 0.382 0.299 RESID 34 (T): 0.475 0.095 -0.636 -1.080 -3.972 -0.105 RESID 35 (K): 2.477 0.254 -0.047 0.438 0.093 0.272 RESID 36 (S): 1.715 ----- ----- 0.739 0.273 0.859 RESID 37 (P): ----- 0.257 0.371 0.282 -1.288 ----- RESID 38 (S): 0.193 0.132 -0.901 -0.191 0.038 0.429 RESID 39 (L): 2.300 0.006 0.872 0.113 -0.362 0.124 RESID 40 (N): -0.672 -0.078 0.793 0.361 0.092 0.035 RESID 41 (A): 0.989 0.198 0.942 -0.059 -0.481 0.120 RESID 42 (A): -0.196 -0.121 -0.612 0.432 0.496 -0.284 RESID 43 (K): -0.829 -0.238 -1.409 0.944 0.289 0.128 RESID 44 (S): -1.184 0.090 1.286 0.368 0.169 -0.250 RESID 45 (E): -0.881 0.064 0.186 -0.571 0.023 0.108 RESID 46 (L): 0.546 -0.125 -1.011 -0.538 -0.044 -0.032 RESID 47 (D): 0.533 0.269 1.795 -0.102 -0.224 0.126 RESID 48 (K): 0.740 -0.061 -0.109 0.311 0.110 -0.185 RESID 49 (A): -0.668 -0.059 0.185 -0.081 -0.744 -0.043 RESID 50 (I): -1.146 0.023 -0.007 -1.952 -1.137 0.606 RESID 51 (G): -0.556 ----- -0.008 0.766 ----- -0.042 RESID 52 (R): -1.032 0.033 -1.004 0.264 -0.101 0.022 RESID 53 (N): -4.785 -0.252 0.494 0.325 -1.031 -0.447 RESID 54 (T): 1.575 -0.198 2.586 2.812 -0.017 0.265 RESID 55 (N): 1.567 -0.309 0.097 2.389 -0.077 1.083 RESID 56 (G): -5.217 ----- -0.832 0.016 ----- 0.850 RESID 57 (V): 1.423 -0.165 0.090 1.328 0.526 0.020 RESID 58 (I): -4.607 -0.252 0.156 0.720 -0.060 -0.516 RESID 59 (T): -3.405 -0.032 1.614 -0.289 1.135 -0.382 RESID 60 (K): -0.249 -0.122 -0.099 0.300 -0.254 0.276 RESID 61 (D): -0.882 -0.045 0.589 -0.173 0.341 -0.304 RESID 62 (E): 1.414 -0.184 0.067 -0.067 -0.117 -0.170 RESID 63 (A): -1.538 -0.084 0.941 -0.597 0.085 0.096 RESID 64 (E): 1.913 -0.097 -1.078 0.335 -0.521 0.018 RESID 65 (K): 0.651 0.056 0.594 0.474 -0.097 -0.158 RESID 66 (L): -0.582 0.013 -1.175 -0.403 0.763 -0.286 RESID 67 (F): -1.197 0.911 -0.134 -0.895 1.033 -0.395 RESID 68 (N): 0.638 -0.118 1.205 0.518 -0.108 -0.065 RESID 69 (Q): -0.363 0.190 0.501 -0.260 -0.143 -0.320 RESID 70 (D): 2.349 0.050 1.102 -0.326 -0.109 0.302 RESID 71 (V): 4.785 0.102 -0.407 1.232 0.357 0.652 RESID 72 (D): -0.768 0.114 0.370 0.018 0.999 -0.547 RESID 73 (A): -1.674 -0.036 0.927 0.029 0.313 0.022 RESID 74 (A): 1.638 0.179 -0.515 -0.066 -0.024 0.209 RESID 75 (V): -1.360 -0.085 0.432 0.110 0.414 0.247 RESID 76 (R): -2.145 -0.109 0.142 0.054 0.295 -0.280 RESID 77 (G): -1.291 ----- 0.045 -0.134 ----- -0.125 RESID 78 (I): -0.058 -0.058 -1.078 0.488 0.062 -0.177 RESID 79 (L): -2.338 -0.261 0.561 0.267 -0.181 -0.112 RESID 80 (R): 0.224 -0.055 -0.710 -0.114 -0.231 0.036 RESID 81 (N): 2.208 -0.026 -0.589 0.232 -0.489 0.016 RESID 82 (A): -1.586 -0.084 0.290 0.341 0.157 -0.174 RESID 83 (K): -3.135 0.021 -1.228 -0.949 -0.126 -0.111 RESID 84 (L): -4.354 0.114 0.094 -0.505 0.929 -0.997 RESID 85 (K): 0.112 ----- ----- 0.547 -0.527 0.031 RESID 86 (P): ----- 0.142 0.877 0.034 -0.315 ----- RESID 87 (V): -2.679 0.033 0.213 -0.850 -0.262 -0.357 RESID 88 (Y): 1.923 -0.211 -0.861 1.021 1.274 -0.232 RESID 89 (D): -0.554 -0.053 -0.300 -0.660 0.434 0.135 RESID 90 (S): -0.671 0.095 -0.562 -0.004 1.151 -0.258 RESID 91 (L): -0.098 -0.102 -0.426 1.064 -0.346 0.116 RESID 92 (D): -5.796 0.085 -1.360 -1.381 0.690 -1.018 RESID 93 (A): -2.282 -0.305 0.144 1.412 0.450 0.143 RESID 94 (V): 0.551 -0.200 -0.731 -0.058 -0.194 -0.004 RESID 95 (R): 0.462 -0.358 -0.373 1.012 0.425 -0.361 RESID 96 (R): -1.283 -0.343 -0.558 1.254 0.812 0.238 RESID 97 (A): -1.087 -0.019 -0.180 0.189 0.005 -0.421 RESID 98 (A): -1.879 -0.163 -1.681 0.930 -1.570 -0.080 RESID 99 (A): -1.251 -0.064 -1.480 0.254 -0.489 0.008 RESID 100 (I): -1.395 -0.345 -0.349 -0.496 -0.804 -0.162 RESID 101 (N): -0.564 -0.712 -1.002 1.486 0.210 0.453 RESID 102 (M): -5.259 -0.289 -0.411 2.931 1.530 -0.588 RESID 103 (V): -7.841 0.284 -0.154 -1.852 -1.206 -0.226 RESID 104 (F): 3.370 -0.280 2.634 3.208 2.265 0.573 RESID 105 (Q): -0.345 -0.319 -0.343 1.236 0.821 -0.217 RESID 106 (M): 0.406 -0.229 -0.007 0.005 -2.686 0.713 RESID 107 (G): 0.875 ----- 0.548 1.763 ----- 0.347 RESID 108 (E): 2.999 -0.100 1.188 0.143 0.149 -0.182 RESID 109 (T): 0.535 -0.092 1.758 -0.156 -0.258 0.175 RESID 110 (G): 4.612 ----- 0.091 0.986 ----- 0.461 RESID 111 (V): -2.202 -0.111 1.717 0.636 0.114 0.215 RESID 112 (A): 2.379 0.182 0.421 0.157 0.122 0.160 RESID 113 (A): -1.650 0.007 0.513 0.262 -0.448 -0.167 RESID 114 (F): 0.745 -0.237 -0.632 0.616 0.641 -0.228 RESID 115 (T): -1.143 -0.247 -0.104 -0.070 -0.202 0.233 RESID 116 (N): 0.676 0.010 -0.369 1.424 0.416 0.133 RESID 117 (S): 0.443 0.030 -0.705 0.680 0.367 -0.185 RESID 118 (L): -1.329 ----- ----- ----- 0.552 -0.219 RESID 119 (P): ----- 0.142 0.536 0.106 -0.426 ----- RESID 120 (M): -2.713 -0.316 -0.213 2.102 0.698 -0.266 RESID 121 (L): -3.053 -0.062 0.448 -0.997 0.874 -0.843 RESID 122 (Q): 0.714 -0.169 -1.023 0.626 0.049 0.814 RESID 123 (Q): -2.373 -0.055 -0.930 -0.383 0.844 -0.521 RESID 124 (K): 0.563 2.160 -0.447 0.165 -1.051 -0.131 RESID 125 (R): 0.633 -0.002 1.077 -0.313 0.541 -0.284 RESID 126 (W): -3.532 0.060 1.167 -1.504 2.189 -0.545 RESID 127 (D): -1.523 -0.002 0.300 -0.113 0.226 -0.180 RESID 128 (E): 0.542 -0.029 1.369 0.247 0.476 -0.272 RESID 129 (A): -0.208 0.028 -0.827 -0.251 -0.539 0.112 RESID 130 (A): -1.944 0.092 0.185 0.626 0.424 0.134 RESID 131 (V): -0.248 0.182 -0.141 -0.538 0.702 -0.551 RESID 132 (N): 0.180 -0.173 0.829 0.951 1.716 -0.586 RESID 133 (L): -0.494 -0.157 0.608 0.744 1.893 0.546 RESID 134 (A): 0.441 0.064 -1.609 -1.072 -0.753 -0.369 RESID 135 (K): 1.389 -0.021 0.149 0.281 0.508 -0.563 RESID 136 (S): -0.962 -0.135 -0.735 0.811 1.885 -0.277 RESID 137 (R): -0.571 0.040 0.649 -0.952 -0.457 -0.233 RESID 138 (W): -2.873 -0.306 -1.703 1.450 -0.435 -0.303 RESID 139 (Y): -0.542 -0.867 -1.089 -0.353 0.315 -0.045 RESID 140 (N): -5.488 -0.288 0.173 0.222 1.157 -0.732 RESID 141 (Q): 0.080 -0.203 ----- 0.586 -0.364 -0.145 RESID 142 (T): 0.172 ----- ----- -2.871 0.010 -0.823 RESID 143 (P): ----- 0.210 0.948 1.012 0.599 ----- RESID 144 (N): -1.491 0.013 0.323 0.374 0.191 -0.412 RESID 145 (R): 0.373 -0.171 -0.621 -1.048 1.474 -0.343 RESID 146 (A): -2.264 -0.533 0.927 0.662 1.478 0.258 RESID 147 (K): -2.933 -0.079 1.074 0.719 0.411 0.048 RESID 148 (R): 0.661 -0.108 1.210 1.463 0.197 -0.373 RESID 149 (V): 4.904 -0.299 0.218 1.705 0.503 1.331 RESID 150 (I): 0.198 0.026 0.249 1.555 -0.129 0.695 RESID 151 (T): 1.177 -0.090 -0.269 -0.233 -0.175 -0.072 RESID 152 (T): 2.253 -0.241 0.388 0.643 ----- 0.203 RESID 153 (F): -0.987 -0.162 0.914 1.544 0.949 0.142 RESID 154 (R): -1.527 -0.109 -0.424 0.427 0.970 0.382 RESID 155 (T): -4.195 -0.044 1.016 0.352 1.407 0.263 RESID 156 (G): -0.640 ----- -1.244 0.242 ----- 0.471 RESID 157 (T): -2.225 0.265 1.065 -0.649 0.908 0.348 RESID 158 (W): -1.622 0.136 1.076 -0.097 0.429 0.002 RESID 159 (D): -2.500 -0.263 -0.668 1.175 0.422 0.097 RESID 160 (A): -1.176 0.026 -0.565 0.077 0.092 0.851 RESID 161 (Y): 0.374 -0.388 -2.299 0.663 0.427 0.051 RESID 162 (K): -0.854 -0.080 -1.843 -0.946 -3.078 -0.404 RESID 163 (N): 1.170 -0.089 -1.629 0.381 -0.916 0.054 DATA CS_STAT_INFO N RMS: 2.320 ppm Count: 158 Average Difference: 0.483 +/- 2.276 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 167 Average Difference: 0.024 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 1.130 ppm Count: 157 Average Difference: 0.034 +/- 1.133 ppm DATA CS_STAT_INFO CA RMS: 0.923 ppm Count: 161 Average Difference: -0.221 +/- 0.899 ppm DATA CS_STAT_INFO CB RMS: 0.910 ppm Count: 151 Average Difference: -0.139 +/- 0.902 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 158 Average Difference: 0.045 +/- 0.418 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (N): N 115.826 115.826 119.803 -3.977 RESID 2 (N): HA 4.467 4.467 4.583 -0.116 RESID 2 (N): C 174.640 174.640 174.602 0.038 RESID 2 (N): CA 51.914 51.914 52.061 -0.147 RESID 2 (N): CB 40.244 40.244 40.061 0.183 RESID 2 (N): H 6.923 6.923 7.740 -0.817 RESID 3 (I): N 116.880 116.880 119.959 -3.079 RESID 3 (I): HA 4.077 4.077 3.891 0.186 RESID 3 (I): C 174.099 174.099 176.444 -2.345 RESID 3 (I): CA 61.631 61.631 63.014 -1.383 RESID 3 (I): CB 38.192 38.192 37.945 0.247 RESID 3 (I): H 8.815 8.815 8.504 0.311 RESID 4 (F): N 121.992 121.992 118.803 3.189 RESID 4 (F): HA 4.029 4.029 4.195 -0.166 RESID 4 (F): C 177.093 177.093 178.080 -0.987 RESID 4 (F): CA 61.008 61.008 62.287 -1.279 RESID 4 (F): CB 38.160 38.160 38.389 -0.229 RESID 4 (F): H 7.336 7.336 8.043 -0.707 RESID 5 (E): N 118.284 118.284 119.567 -1.283 RESID 5 (E): HA 3.781 3.781 3.910 -0.129 RESID 5 (E): C 178.340 178.340 179.050 -0.710 RESID 5 (E): CA 58.649 58.649 59.171 -0.522 RESID 5 (E): CB 30.356 30.356 29.408 0.948 RESID 5 (E): H 7.892 7.892 8.602 -0.710 RESID 6 (M): N 118.546 118.546 120.913 -2.367 RESID 6 (M): HA 3.314 3.314 3.793 -0.479 RESID 6 (M): C 177.078 177.078 178.054 -0.976 RESID 6 (M): CA 58.988 58.988 59.260 -0.272 RESID 6 (M): CB 34.498 34.498 32.606 1.891 RESID 6 (M): H 7.946 7.946 8.393 -0.447 RESID 7 (L): N 116.516 116.516 118.260 -1.744 RESID 7 (L): HA 3.968 3.968 3.959 0.009 RESID 7 (L): C 178.579 178.579 178.772 -0.193 RESID 7 (L): CA 57.605 57.605 57.439 0.166 RESID 7 (L): CB 41.894 41.894 41.309 0.585 RESID 7 (L): H 7.969 7.969 8.230 -0.261 RESID 8 (R): N 120.793 120.793 120.117 0.676 RESID 8 (R): HA 3.559 3.559 3.842 -0.283 RESID 8 (R): C 180.018 180.018 178.761 1.257 RESID 8 (R): CA 60.246 60.246 58.325 1.921 RESID 8 (R): CB 29.518 29.518 29.247 0.271 RESID 8 (R): H 8.161 8.161 8.129 0.032 RESID 9 (I): N 120.805 120.805 118.514 2.291 RESID 9 (I): HA 3.573 3.573 3.779 -0.206 RESID 9 (I): C 177.878 177.878 177.286 0.592 RESID 9 (I): CA 65.276 65.276 64.781 0.495 RESID 9 (I): CB 38.273 38.273 38.074 0.199 RESID 9 (I): H 7.628 7.628 7.963 -0.335 RESID 10 (D): N 118.172 118.172 117.789 0.383 RESID 10 (D): HA 4.406 4.406 4.612 -0.206 RESID 10 (D): C 178.041 178.041 178.110 -0.069 RESID 10 (D): CA 58.294 58.294 56.923 1.371 RESID 10 (D): CB 41.871 41.871 41.123 0.748 RESID 10 (D): H 7.999 7.999 7.985 0.014 RESID 11 (E): N 115.562 115.562 115.788 -0.226 RESID 11 (E): HA 4.641 4.641 4.554 0.087 RESID 11 (E): C 178.197 178.197 177.491 0.706 RESID 11 (E): CA 56.104 56.104 55.920 0.184 RESID 11 (E): CB 31.095 31.095 31.195 -0.100 RESID 11 (E): H 8.855 8.855 8.272 0.583 RESID 12 (G): N 109.971 109.971 108.553 1.418 RESID 12 (G): C 170.049 170.049 171.923 -1.874 RESID 12 (G): CA 44.694 44.694 44.988 -0.294 RESID 12 (G): H 7.550 7.550 7.931 -0.381 RESID 13 (L): N 117.547 117.547 121.456 -3.909 RESID 13 (L): HA 4.458 4.458 5.029 -0.571 RESID 13 (L): C 175.566 175.566 175.113 0.453 RESID 13 (L): CA 54.572 54.572 54.516 0.056 RESID 13 (L): CB 43.867 43.867 44.627 -0.760 RESID 13 (L): H 7.755 7.755 8.207 -0.452 RESID 14 (R): N 126.722 126.722 125.079 1.643 RESID 14 (R): HA 4.685 4.685 4.653 0.032 RESID 14 (R): C 175.979 175.979 175.901 0.078 RESID 14 (R): CA 54.263 54.263 54.877 -0.614 RESID 14 (R): CB 32.818 32.818 32.429 0.389 RESID 14 (R): H 8.214 8.214 8.224 -0.010 RESID 15 (L): N 123.112 123.112 121.325 1.787 RESID 15 (L): HA 4.345 4.345 4.384 -0.039 RESID 15 (L): C 173.808 173.808 176.045 -2.237 RESID 15 (L): CA 54.773 54.773 55.069 -0.296 RESID 15 (L): CB 39.772 39.772 42.305 -2.533 RESID 15 (L): H 8.823 8.823 8.648 0.175 RESID 16 (K): N 115.048 115.048 119.352 -4.304 RESID 16 (K): HA 5.356 5.356 5.258 0.098 RESID 16 (K): C 176.072 176.072 176.751 -0.679 RESID 16 (K): CA 53.873 53.873 54.200 -0.327 RESID 16 (K): CB 35.961 35.961 35.227 0.734 RESID 16 (K): H 7.124 7.124 7.316 -0.192 RESID 17 (I): N 120.916 120.916 126.321 -5.405 RESID 17 (I): HA 4.108 4.108 4.290 -0.182 RESID 17 (I): C 174.826 174.826 176.489 -1.663 RESID 17 (I): CA 63.946 63.946 63.465 0.481 RESID 17 (I): CB 38.482 38.482 37.375 1.107 RESID 17 (I): H 7.555 7.555 8.256 -0.701 RESID 18 (Y): N 128.021 128.021 125.979 2.042 RESID 18 (Y): HA 5.076 5.076 5.114 -0.038 RESID 18 (Y): C 172.698 172.698 173.522 -0.824 RESID 18 (Y): CA 55.606 55.606 55.291 0.315 RESID 18 (Y): CB 41.514 41.514 40.907 0.607 RESID 18 (Y): H 9.340 9.340 9.089 0.251 RESID 19 (K): N 122.578 122.578 120.910 1.668 RESID 19 (K): HA 4.533 4.533 4.548 -0.015 RESID 19 (K): C 175.823 175.823 176.216 -0.393 RESID 19 (K): CA 55.106 55.106 55.001 0.105 RESID 19 (K): CB 34.220 34.220 33.867 0.353 RESID 19 (K): H 8.260 8.260 8.411 -0.151 RESID 20 (D): N 125.695 125.695 124.499 1.196 RESID 20 (D): HA 4.591 4.591 4.745 -0.154 RESID 20 (D): C 178.065 178.065 178.258 -0.193 RESID 20 (D): CA 52.784 52.784 53.166 -0.382 RESID 20 (D): CB 40.920 40.920 41.573 -0.653 RESID 20 (D): H 8.517 8.517 8.808 -0.291 RESID 21 (T): N 110.206 110.206 109.674 0.532 RESID 21 (T): HA 3.982 3.982 4.059 -0.077 RESID 21 (T): C 175.854 175.854 175.633 0.221 RESID 21 (T): CA 65.025 65.025 64.797 0.228 RESID 21 (T): CB 68.796 68.796 68.834 -0.038 RESID 21 (T): H 7.953 7.953 8.567 -0.614 RESID 22 (E): N 120.359 120.359 119.900 0.459 RESID 22 (E): HA 4.173 4.173 4.293 -0.120 RESID 22 (E): C 175.597 175.597 176.489 -0.892 RESID 22 (E): CA 56.298 56.298 55.636 0.662 RESID 22 (E): CB 30.353 30.353 29.768 0.585 RESID 22 (E): H 8.013 8.013 8.079 -0.066 RESID 23 (G): N 106.729 106.729 106.841 -0.112 RESID 23 (G): C 173.526 173.526 173.915 -0.389 RESID 23 (G): CA 44.966 44.966 45.108 -0.142 RESID 23 (G): H 7.841 7.841 7.853 -0.012 RESID 24 (Y): N 120.577 120.577 119.488 1.089 RESID 24 (Y): HA 4.875 4.875 4.508 0.367 RESID 24 (Y): C 177.535 177.535 175.782 1.753 RESID 24 (Y): CA 55.243 55.243 56.461 -1.218 RESID 24 (Y): CB 38.301 38.301 39.068 -0.767 RESID 24 (Y): H 8.116 8.116 8.056 0.060 RESID 25 (Y): N 122.385 122.385 123.179 -0.794 RESID 25 (Y): HA 4.935 4.935 4.887 0.048 RESID 25 (Y): C 175.310 175.310 176.202 -0.892 RESID 25 (Y): CA 59.794 59.794 60.008 -0.214 RESID 25 (Y): CB 39.893 39.893 37.877 2.016 RESID 25 (Y): H 8.679 8.679 8.878 -0.199 RESID 26 (T): N 120.628 120.628 118.036 2.592 RESID 26 (T): HA 5.179 5.179 5.054 0.125 RESID 26 (T): C 180.259 180.259 172.608 7.651 RESID 26 (T): CA 61.015 61.015 61.275 -0.260 RESID 26 (T): CB 72.424 72.424 72.384 0.040 RESID 26 (T): H 9.362 9.362 9.065 0.297 RESID 27 (I): N 120.468 120.468 120.675 -0.207 RESID 27 (I): HA 4.546 4.546 4.515 0.031 RESID 27 (I): C 172.440 172.440 174.637 -2.197 RESID 27 (I): CA 60.507 60.507 59.799 0.708 RESID 27 (I): CB 43.183 43.183 42.032 1.151 RESID 27 (I): H 8.814 8.814 8.529 0.285 RESID 28 (G): N 112.172 112.172 112.805 -0.633 RESID 28 (G): C 174.772 174.772 174.194 0.578 RESID 28 (G): CA 45.997 45.997 46.071 -0.074 RESID 28 (G): H 8.553 8.553 8.798 -0.245 RESID 29 (I): N 133.320 133.320 125.117 8.203 RESID 29 (I): HA 4.826 4.826 4.407 0.418 RESID 29 (I): C 176.677 176.677 176.620 0.057 RESID 29 (I): CA 59.212 59.212 60.770 -1.558 RESID 29 (I): CB 35.861 35.861 36.708 -0.847 RESID 29 (I): H 10.142 10.142 8.646 1.496 RESID 30 (G): N 108.192 108.192 112.457 -4.265 RESID 30 (G): C 173.131 173.131 174.242 -1.111 RESID 30 (G): CA 47.191 47.191 46.071 1.120 RESID 30 (G): H 8.121 8.121 8.388 -0.267 RESID 31 (H): N 115.740 115.740 120.115 -4.375 RESID 31 (H): HA 4.301 4.301 4.644 -0.343 RESID 31 (H): C 173.495 173.495 174.584 -1.089 RESID 31 (H): CA 56.674 56.674 54.874 1.800 RESID 31 (H): CB 27.571 27.571 29.999 -2.428 RESID 31 (H): H 8.266 8.266 8.420 -0.154 RESID 32 (L): N 132.140 132.140 128.641 3.499 RESID 32 (L): HA 4.089 4.089 3.999 0.090 RESID 32 (L): C 176.486 176.486 175.660 0.826 RESID 32 (L): CA 55.840 55.840 55.492 0.348 RESID 32 (L): CB 41.934 41.934 42.204 -0.270 RESID 32 (L): H 7.873 7.873 8.284 -0.411 RESID 33 (L): N 125.594 125.594 126.366 -0.772 RESID 33 (L): HA 4.436 4.436 4.368 0.068 RESID 33 (L): C 176.139 176.139 177.130 -0.991 RESID 33 (L): CA 55.682 55.682 55.929 -0.247 RESID 33 (L): CB 43.449 43.449 43.106 0.343 RESID 33 (L): H 9.060 9.060 8.781 0.279 RESID 34 (T): N 109.512 109.512 109.021 0.491 RESID 34 (T): HA 4.485 4.485 4.393 0.092 RESID 34 (T): C 171.666 171.666 172.301 -0.635 RESID 34 (T): CA 60.278 60.278 61.377 -1.099 RESID 34 (T): CB 67.479 67.479 71.448 -3.969 RESID 34 (T): H 7.266 7.266 7.380 -0.114 RESID 35 (K): N 125.041 125.041 122.552 2.489 RESID 35 (K): HA 4.294 4.294 4.039 0.255 RESID 35 (K): C 176.714 176.714 176.754 -0.040 RESID 35 (K): CA 56.355 56.355 55.915 0.440 RESID 35 (K): CB 32.386 32.386 32.294 0.093 RESID 35 (K): H 8.556 8.556 8.286 0.270 RESID 36 (S): N 119.417 119.417 117.687 1.730 RESID 36 (S): CA 57.016 57.016 56.297 0.719 RESID 36 (S): CB 64.053 64.053 63.779 0.274 RESID 36 (S): H 8.671 8.671 7.787 0.884 RESID 37 (P): HA 4.834 4.834 4.579 0.255 RESID 37 (P): C 177.182 177.182 176.802 0.380 RESID 37 (P): CA 63.717 63.717 63.430 0.287 RESID 37 (P): CB 30.652 30.652 31.940 -1.288 RESID 38 (S): N 116.310 116.310 116.087 0.223 RESID 38 (S): HA 4.703 4.703 4.569 0.134 RESID 38 (S): C 174.405 174.405 175.315 -0.910 RESID 38 (S): CA 56.494 56.494 56.687 -0.193 RESID 38 (S): CB 63.608 63.608 63.584 0.024 RESID 38 (S): H 8.189 8.189 7.745 0.444 RESID 39 (L): N 132.784 132.784 130.482 2.302 RESID 39 (L): HA 3.355 3.355 3.350 0.005 RESID 39 (L): C 178.441 178.441 177.568 0.873 RESID 39 (L): CA 57.258 57.258 57.142 0.116 RESID 39 (L): CB 41.485 41.485 41.847 -0.362 RESID 39 (L): H 8.916 8.916 8.791 0.125 RESID 40 (N): N 116.840 116.840 117.515 -0.675 RESID 40 (N): HA 4.263 4.263 4.341 -0.078 RESID 40 (N): C 178.226 178.226 177.435 0.791 RESID 40 (N): CA 56.338 56.338 55.976 0.362 RESID 40 (N): CB 37.723 37.723 37.631 0.092 RESID 40 (N): H 8.255 8.255 8.219 0.036 RESID 41 (A): N 123.964 123.964 122.976 0.988 RESID 41 (A): HA 4.194 4.194 3.997 0.197 RESID 41 (A): C 179.835 179.835 178.894 0.941 RESID 41 (A): CA 54.868 54.868 54.929 -0.061 RESID 41 (A): CB 17.872 17.872 18.354 -0.482 RESID 41 (A): H 7.710 7.710 7.595 0.115 RESID 42 (A): N 121.099 121.099 121.297 -0.198 RESID 42 (A): HA 3.750 3.750 3.875 -0.125 RESID 42 (A): C 178.838 178.838 179.453 -0.615 RESID 42 (A): CA 55.533 55.533 55.105 0.428 RESID 42 (A): CB 18.576 18.576 18.083 0.493 RESID 42 (A): H 7.571 7.571 7.857 -0.286 RESID 43 (K): N 117.308 117.308 118.141 -0.833 RESID 43 (K): HA 3.654 3.654 3.893 -0.239 RESID 43 (K): C 177.511 177.511 178.921 -1.410 RESID 43 (K): CA 60.659 60.659 59.715 0.944 RESID 43 (K): CB 32.427 32.427 32.139 0.288 RESID 43 (K): H 8.377 8.377 8.251 0.126 RESID 44 (S): N 114.066 114.066 115.252 -1.186 RESID 44 (S): HA 4.256 4.256 4.166 0.090 RESID 44 (S): C 177.894 177.894 176.609 1.285 RESID 44 (S): CA 61.764 61.764 61.395 0.369 RESID 44 (S): CB 62.722 62.722 62.553 0.168 RESID 44 (S): H 7.895 7.895 8.146 -0.251 RESID 45 (E): N 120.349 120.349 121.231 -0.882 RESID 45 (E): HA 4.107 4.107 4.044 0.063 RESID 45 (E): C 179.336 179.336 179.151 0.185 RESID 45 (E): CA 58.426 58.426 59.000 -0.574 RESID 45 (E): CB 29.348 29.348 29.329 0.019 RESID 45 (E): H 7.988 7.988 7.882 0.106 RESID 46 (L): N 122.887 122.887 122.366 0.521 RESID 46 (L): HA 3.938 3.938 4.065 -0.127 RESID 46 (L): C 177.291 177.291 178.308 -1.017 RESID 46 (L): CA 57.649 57.649 58.170 -0.521 RESID 46 (L): CB 41.616 41.616 41.663 -0.047 RESID 46 (L): H 8.286 8.286 8.318 -0.032 RESID 47 (D): N 120.418 120.418 119.880 0.538 RESID 47 (D): HA 4.760 4.760 4.489 0.271 RESID 47 (D): C 180.926 180.926 179.127 1.799 RESID 47 (D): CA 57.318 57.318 57.418 -0.100 RESID 47 (D): CB 40.029 40.029 40.253 -0.224 RESID 47 (D): H 8.553 8.553 8.426 0.127 RESID 48 (K): N 120.743 120.743 120.008 0.735 RESID 48 (K): HA 4.003 4.003 4.064 -0.061 RESID 48 (K): C 178.198 178.198 178.307 -0.109 RESID 48 (K): CA 59.181 59.181 58.871 0.310 RESID 48 (K): CB 32.704 32.704 32.594 0.110 RESID 48 (K): H 7.747 7.747 7.932 -0.185 RESID 49 (A): N 121.258 121.258 121.933 -0.675 RESID 49 (A): HA 4.156 4.156 4.222 -0.066 RESID 49 (A): C 179.386 179.386 179.199 0.187 RESID 49 (A): CA 54.472 54.472 54.556 -0.083 RESID 49 (A): CB 18.234 18.234 18.979 -0.745 RESID 49 (A): H 7.925 7.925 7.968 -0.043 RESID 50 (I): N 114.806 114.806 115.948 -1.142 RESID 50 (I): HA 4.078 4.078 4.049 0.029 RESID 50 (I): C 177.205 177.205 177.209 -0.004 RESID 50 (I): CA 59.102 59.102 61.047 -1.946 RESID 50 (I): CB 37.294 37.294 38.423 -1.129 RESID 50 (I): H 8.323 8.323 7.713 0.610 RESID 51 (G): N 109.238 109.238 109.792 -0.554 RESID 51 (G): C 173.771 173.771 173.777 -0.006 RESID 51 (G): CA 45.922 45.922 45.155 0.767 RESID 51 (G): H 8.340 8.340 8.380 -0.040 RESID 52 (R): N 115.526 115.526 116.557 -1.031 RESID 52 (R): HA 4.557 4.557 4.523 0.034 RESID 52 (R): C 172.391 172.391 173.393 -1.002 RESID 52 (R): CA 54.080 54.080 53.815 0.265 RESID 52 (R): CB 32.207 32.207 32.307 -0.100 RESID 52 (R): H 7.656 7.656 7.632 0.024 RESID 53 (N): N 115.684 115.684 120.463 -4.779 RESID 53 (N): HA 4.696 4.696 4.947 -0.251 RESID 53 (N): C 175.491 175.491 174.999 0.492 RESID 53 (N): CA 53.151 53.151 52.828 0.323 RESID 53 (N): CB 37.677 37.677 38.706 -1.029 RESID 53 (N): H 8.241 8.241 8.687 -0.446 RESID 54 (T): N 119.609 119.609 118.054 1.555 RESID 54 (T): HA 4.300 4.300 4.496 -0.196 RESID 54 (T): C 177.264 177.264 174.678 2.586 RESID 54 (T): CA 63.701 63.701 60.884 2.817 RESID 54 (T): CB 70.615 70.615 70.645 -0.030 RESID 54 (T): H 9.034 9.034 8.773 0.261 RESID 55 (N): N 120.027 120.027 118.457 1.570 RESID 55 (N): HA 4.384 4.384 4.693 -0.309 RESID 55 (N): C 175.774 175.774 175.680 0.094 RESID 55 (N): CA 54.426 54.426 52.040 2.386 RESID 55 (N): CB 38.645 38.645 38.723 -0.078 RESID 55 (N): H 9.426 9.426 8.340 1.086 RESID 56 (G): N 103.056 103.056 108.293 -5.237 RESID 56 (G): C 172.072 172.072 172.895 -0.823 RESID 56 (G): CA 46.186 46.186 46.170 0.016 RESID 56 (G): H 8.662 8.662 7.828 0.834 RESID 57 (V): N 119.999 119.999 118.575 1.424 RESID 57 (V): HA 5.129 5.129 5.291 -0.162 RESID 57 (V): C 174.971 174.971 174.878 0.093 RESID 57 (V): CA 61.021 61.021 59.689 1.332 RESID 57 (V): CB 35.171 35.171 34.643 0.528 RESID 57 (V): H 7.444 7.444 7.422 0.022 RESID 58 (I): N 116.746 116.746 121.354 -4.608 RESID 58 (I): HA 4.846 4.846 5.093 -0.247 RESID 58 (I): C 175.376 175.376 175.213 0.163 RESID 58 (I): CA 58.639 58.639 57.913 0.726 RESID 58 (I): CB 41.872 41.872 41.924 -0.052 RESID 58 (I): H 8.562 8.562 9.074 -0.512 RESID 59 (T): N 109.208 109.208 112.613 -3.405 RESID 59 (T): HA 4.632 4.632 4.660 -0.028 RESID 59 (T): C 176.431 176.431 174.813 1.618 RESID 59 (T): CA 59.899 59.899 60.185 -0.286 RESID 59 (T): CB 71.419 71.419 70.297 1.122 RESID 59 (T): H 8.682 8.682 9.056 -0.374 RESID 60 (K): N 121.442 121.442 121.692 -0.250 RESID 60 (K): HA 3.839 3.839 3.957 -0.118 RESID 60 (K): C 178.238 178.238 178.331 -0.093 RESID 60 (K): CA 60.763 60.763 60.463 0.300 RESID 60 (K): CB 32.016 32.016 32.265 -0.249 RESID 60 (K): H 9.097 9.097 8.818 0.279 RESID 61 (D): N 117.513 117.513 118.414 -0.901 RESID 61 (D): HA 4.367 4.367 4.409 -0.042 RESID 61 (D): C 179.613 179.613 179.027 0.586 RESID 61 (D): CA 57.355 57.355 57.523 -0.168 RESID 61 (D): CB 40.521 40.521 40.177 0.344 RESID 61 (D): H 8.234 8.234 8.532 -0.298 RESID 62 (E): N 121.613 121.613 120.195 1.418 RESID 62 (E): HA 3.889 3.889 4.067 -0.178 RESID 62 (E): C 178.900 178.900 178.826 0.074 RESID 62 (E): CA 59.050 59.050 59.113 -0.063 RESID 62 (E): CB 29.483 29.483 29.593 -0.110 RESID 62 (E): H 7.725 7.725 7.908 -0.183 RESID 63 (A): N 121.265 121.265 122.794 -1.529 RESID 63 (A): HA 3.884 3.884 3.953 -0.069 RESID 63 (A): C 180.712 180.712 179.764 0.948 RESID 63 (A): CA 55.102 55.102 55.688 -0.586 RESID 63 (A): CB 18.491 18.491 18.398 0.093 RESID 63 (A): H 8.500 8.500 8.397 0.103 RESID 64 (E): N 120.135 120.135 118.218 1.917 RESID 64 (E): HA 4.094 4.094 4.189 -0.095 RESID 64 (E): C 177.848 177.848 178.924 -1.076 RESID 64 (E): CA 59.757 59.757 59.420 0.337 RESID 64 (E): CB 29.113 29.113 29.632 -0.519 RESID 64 (E): H 8.412 8.412 8.389 0.023 RESID 65 (K): N 122.023 122.023 121.370 0.653 RESID 65 (K): HA 4.152 4.152 4.096 0.056 RESID 65 (K): C 179.601 179.601 179.010 0.591 RESID 65 (K): CA 60.118 60.118 59.643 0.475 RESID 65 (K): CB 32.320 32.320 32.416 -0.096 RESID 65 (K): H 7.853 7.853 8.007 -0.154 RESID 66 (L): N 118.739 118.739 119.321 -0.582 RESID 66 (L): HA 3.933 3.933 3.937 -0.004 RESID 66 (L): C 177.920 177.920 179.112 -1.192 RESID 66 (L): CA 57.502 57.502 57.913 -0.411 RESID 66 (L): CB 42.380 42.380 41.595 0.785 RESID 66 (L): H 7.822 7.822 8.102 -0.280 RESID 67 (F): N 119.050 119.050 120.252 -1.202 RESID 67 (F): HA 5.195 5.195 4.290 0.905 RESID 67 (F): C 177.421 177.421 177.545 -0.124 RESID 67 (F): CA 59.933 59.933 60.809 -0.877 RESID 67 (F): CB 39.975 39.975 38.926 1.049 RESID 67 (F): H 8.075 8.075 8.466 -0.391 RESID 68 (N): N 118.041 118.041 117.409 0.632 RESID 68 (N): HA 4.249 4.249 4.367 -0.118 RESID 68 (N): C 178.777 178.777 177.575 1.202 RESID 68 (N): CA 57.058 57.058 56.541 0.517 RESID 68 (N): CB 38.491 38.491 38.598 -0.107 RESID 68 (N): H 8.505 8.505 8.570 -0.065 RESID 69 (Q): N 118.812 118.812 119.190 -0.378 RESID 69 (Q): HA 4.179 4.179 3.998 0.181 RESID 69 (Q): C 178.938 178.938 178.457 0.481 RESID 69 (Q): CA 58.889 58.889 59.161 -0.272 RESID 69 (Q): CB 28.552 28.552 28.713 -0.161 RESID 69 (Q): H 7.763 7.763 8.094 -0.331 RESID 70 (D): N 123.281 123.281 120.955 2.326 RESID 70 (D): HA 4.499 4.499 4.463 0.036 RESID 70 (D): C 180.101 180.101 178.995 1.106 RESID 70 (D): CA 57.042 57.042 57.388 -0.346 RESID 70 (D): CB 40.440 40.440 40.602 -0.162 RESID 70 (D): H 8.757 8.757 8.481 0.276 RESID 71 (V): N 125.532 125.532 120.748 4.784 RESID 71 (V): HA 3.596 3.596 3.489 0.107 RESID 71 (V): C 177.160 177.160 177.571 -0.411 RESID 71 (V): CA 68.009 68.009 66.760 1.249 RESID 71 (V): CB 31.583 31.583 31.237 0.346 RESID 71 (V): H 9.015 9.015 8.369 0.646 RESID 72 (D): N 119.221 119.221 119.985 -0.764 RESID 72 (D): HA 4.362 4.362 4.247 0.115 RESID 72 (D): C 178.561 178.561 178.185 0.376 RESID 72 (D): CA 57.323 57.323 57.310 0.013 RESID 72 (D): CB 41.083 41.083 40.088 0.995 RESID 72 (D): H 7.599 7.599 8.147 -0.548 RESID 73 (A): N 120.038 120.038 121.706 -1.668 RESID 73 (A): HA 3.999 3.999 4.032 -0.033 RESID 73 (A): C 180.491 180.491 179.555 0.936 RESID 73 (A): CA 55.086 55.086 55.060 0.026 RESID 73 (A): CB 18.522 18.522 18.206 0.316 RESID 73 (A): H 8.276 8.276 8.255 0.021 RESID 74 (A): N 123.435 123.435 121.720 1.715 RESID 74 (A): HA 4.163 4.163 3.955 0.208 RESID 74 (A): C 178.997 178.997 179.460 -0.463 RESID 74 (A): CA 54.827 54.827 54.884 -0.057 RESID 74 (A): CB 18.430 18.430 18.424 0.006 RESID 74 (A): H 7.925 7.925 7.698 0.227 RESID 75 (V): N 118.091 118.091 119.054 -0.963 RESID 75 (V): HA 3.231 3.231 3.266 -0.035 RESID 75 (V): C 178.108 178.108 177.970 0.138 RESID 75 (V): CA 67.042 67.042 66.951 0.091 RESID 75 (V): CB 31.838 31.838 31.485 0.353 RESID 75 (V): H 8.141 8.141 7.891 0.250 RESID 76 (R): N 117.779 117.779 119.362 -1.583 RESID 76 (R): HA 3.801 3.801 3.893 -0.092 RESID 76 (R): C 178.816 178.816 178.916 -0.100 RESID 76 (R): CA 59.912 59.912 59.969 -0.057 RESID 76 (R): CB 30.226 30.226 29.822 0.404 RESID 76 (R): H 8.358 8.358 8.665 -0.307 RESID 77 (G): N 105.669 105.669 107.253 -1.584 RESID 77 (G): C 176.097 176.097 175.779 0.318 RESID 77 (G): CA 46.674 46.674 46.727 -0.053 RESID 77 (G): H 7.999 7.999 8.118 -0.119 RESID 78 (I): N 122.001 122.001 122.045 -0.044 RESID 78 (I): HA 3.643 3.643 3.693 -0.050 RESID 78 (I): C 177.194 177.194 178.270 -1.076 RESID 78 (I): CA 65.222 65.222 64.725 0.497 RESID 78 (I): CB 37.962 37.962 37.877 0.085 RESID 78 (I): H 7.579 7.579 7.740 -0.161 RESID 79 (L): N 115.459 115.459 117.797 -2.338 RESID 79 (L): HA 3.760 3.760 4.021 -0.261 RESID 79 (L): C 178.673 178.673 178.116 0.557 RESID 79 (L): CA 57.217 57.217 56.948 0.269 RESID 79 (L): CB 41.444 41.444 41.623 -0.179 RESID 79 (L): H 7.929 7.929 8.035 -0.106 RESID 80 (R): N 114.830 114.830 114.609 0.221 RESID 80 (R): HA 4.256 4.256 4.313 -0.057 RESID 80 (R): C 175.076 175.076 175.790 -0.714 RESID 80 (R): CA 56.029 56.029 56.147 -0.117 RESID 80 (R): CB 30.375 30.375 30.604 -0.229 RESID 80 (R): H 7.680 7.680 7.644 0.036 RESID 81 (N): N 120.935 120.935 118.732 2.203 RESID 81 (N): HA 4.759 4.759 4.795 -0.036 RESID 81 (N): C 174.612 174.612 175.218 -0.606 RESID 81 (N): CA 52.514 52.514 52.292 0.222 RESID 81 (N): CB 39.799 39.799 40.303 -0.504 RESID 81 (N): H 7.516 7.516 7.507 0.009 RESID 82 (A): N 128.007 128.007 129.603 -1.596 RESID 82 (A): HA 4.072 4.072 4.167 -0.095 RESID 82 (A): C 178.837 178.837 178.563 0.274 RESID 82 (A): CA 54.885 54.885 54.556 0.329 RESID 82 (A): CB 18.977 18.977 18.829 0.148 RESID 82 (A): H 8.784 8.784 8.970 -0.186 RESID 83 (K): N 114.232 114.232 117.387 -3.155 RESID 83 (K): HA 4.231 4.231 4.231 0.000 RESID 83 (K): C 177.362 177.362 178.632 -1.270 RESID 83 (K): CA 57.565 57.565 58.545 -0.980 RESID 83 (K): CB 32.803 32.803 32.967 -0.164 RESID 83 (K): H 8.075 8.075 8.207 -0.132 RESID 84 (L): N 115.899 115.899 120.323 -4.424 RESID 84 (L): HA 4.179 4.179 4.174 0.005 RESID 84 (L): C 178.322 178.322 178.254 0.068 RESID 84 (L): CA 56.631 56.631 57.224 -0.593 RESID 84 (L): CB 42.933 42.933 42.093 0.840 RESID 84 (L): H 7.422 7.422 8.459 -1.037 RESID 85 (K): N 120.723 120.723 120.624 0.099 RESID 85 (K): CA 62.536 62.536 62.007 0.529 RESID 85 (K): CB 29.963 29.963 30.492 -0.529 RESID 85 (K): H 8.407 8.407 8.395 0.012 RESID 86 (P): HA 4.461 4.461 4.322 0.139 RESID 86 (P): C 180.075 180.075 179.196 0.879 RESID 86 (P): CA 65.844 65.844 65.816 0.028 RESID 86 (P): CB 30.807 30.807 31.125 -0.318 RESID 87 (V): N 116.002 116.002 118.690 -2.688 RESID 87 (V): HA 3.790 3.790 3.752 0.038 RESID 87 (V): C 178.477 178.477 178.280 0.197 RESID 87 (V): CA 65.433 65.433 66.288 -0.855 RESID 87 (V): CB 31.496 31.496 31.749 -0.253 RESID 87 (V): H 6.903 6.903 7.273 -0.370 RESID 88 (Y): N 123.146 123.146 121.261 1.885 RESID 88 (Y): HA 3.937 3.937 4.134 -0.197 RESID 88 (Y): C 177.346 177.346 178.184 -0.838 RESID 88 (Y): CA 63.012 63.012 61.988 1.024 RESID 88 (Y): CB 39.695 39.695 38.412 1.283 RESID 88 (Y): H 8.454 8.454 8.700 -0.246 RESID 89 (D): N 117.059 117.059 117.633 -0.574 RESID 89 (D): HA 4.308 4.308 4.359 -0.051 RESID 89 (D): C 178.136 178.136 178.458 -0.322 RESID 89 (D): CA 56.625 56.625 57.284 -0.659 RESID 89 (D): CB 40.586 40.586 40.149 0.437 RESID 89 (D): H 9.057 9.057 8.925 0.132 RESID 90 (S): N 113.398 113.398 114.114 -0.716 RESID 90 (S): HA 4.435 4.435 4.336 0.099 RESID 90 (S): C 174.464 174.464 175.017 -0.553 RESID 90 (S): CA 59.549 59.549 59.561 -0.012 RESID 90 (S): CB 64.598 64.598 63.441 1.157 RESID 90 (S): H 7.385 7.385 7.642 -0.257 RESID 91 (L): N 123.580 123.580 123.685 -0.105 RESID 91 (L): HA 4.413 4.413 4.510 -0.097 RESID 91 (L): C 176.375 176.375 176.805 -0.430 RESID 91 (L): CA 55.070 55.070 54.008 1.062 RESID 91 (L): CB 42.810 42.810 43.139 -0.329 RESID 91 (L): H 7.477 7.477 7.354 0.123 RESID 92 (D): N 116.218 116.218 122.040 -5.822 RESID 92 (D): HA 4.566 4.566 4.480 0.086 RESID 92 (D): C 175.360 175.360 176.717 -1.357 RESID 92 (D): CA 52.587 52.587 53.964 -1.377 RESID 92 (D): CB 42.840 42.840 42.143 0.697 RESID 92 (D): H 7.440 7.440 8.456 -1.016 RESID 93 (A): N 119.801 119.801 122.082 -2.281 RESID 93 (A): HA 3.740 3.740 4.044 -0.304 RESID 93 (A): C 179.894 179.894 179.750 0.144 RESID 93 (A): CA 56.229 56.229 54.814 1.415 RESID 93 (A): CB 19.309 19.309 18.860 0.449 RESID 93 (A): H 8.682 8.682 8.538 0.144 RESID 94 (V): N 118.735 118.735 118.185 0.550 RESID 94 (V): HA 3.028 3.028 3.234 -0.206 RESID 94 (V): C 177.116 177.116 177.847 -0.731 RESID 94 (V): CA 65.718 65.718 65.779 -0.061 RESID 94 (V): CB 30.940 30.940 31.140 -0.200 RESID 94 (V): H 7.580 7.580 7.584 -0.004 RESID 95 (R): N 119.108 119.108 118.640 0.468 RESID 95 (R): HA 3.280 3.280 3.617 -0.337 RESID 95 (R): C 178.366 178.366 178.722 -0.356 RESID 95 (R): CA 60.414 60.414 59.383 1.031 RESID 95 (R): CB 30.423 30.423 29.973 0.450 RESID 95 (R): H 7.729 7.729 8.082 -0.353 RESID 96 (R): N 118.307 118.307 119.583 -1.276 RESID 96 (R): HA 3.654 3.654 3.989 -0.335 RESID 96 (R): C 177.841 177.841 178.401 -0.560 RESID 96 (R): CA 60.658 60.658 59.400 1.258 RESID 96 (R): CB 30.511 30.511 29.697 0.814 RESID 96 (R): H 8.638 8.638 8.394 0.244 RESID 97 (A): N 120.196 120.196 121.300 -1.104 RESID 97 (A): HA 3.987 3.987 4.017 -0.030 RESID 97 (A): C 178.768 178.768 178.979 -0.211 RESID 97 (A): CA 55.234 55.234 55.063 0.171 RESID 97 (A): CB 18.254 18.254 18.257 -0.003 RESID 97 (A): H 7.019 7.019 7.447 -0.428 RESID 98 (A): N 119.143 119.143 121.072 -1.929 RESID 98 (A): HA 3.572 3.572 3.788 -0.216 RESID 98 (A): C 177.328 177.328 179.187 -1.859 RESID 98 (A): CA 55.437 55.437 54.523 0.914 RESID 98 (A): CB 15.893 15.893 17.538 -1.645 RESID 98 (A): H 7.097 7.097 7.210 -0.113 RESID 99 (A): N 119.971 119.971 121.743 -1.772 RESID 99 (A): HA 3.596 3.596 4.034 -0.438 RESID 99 (A): C 178.026 178.026 179.734 -1.708 RESID 99 (A): CA 55.384 55.384 55.136 0.248 RESID 99 (A): CB 18.417 18.417 18.640 -0.223 RESID 99 (A): H 7.665 7.665 7.697 -0.032 RESID 100 (I): N 116.372 116.372 117.653 -1.281 RESID 100 (I): HA 3.332 3.332 3.606 -0.274 RESID 100 (I): C 177.103 177.103 177.998 -0.895 RESID 100 (I): CA 64.658 64.658 65.290 -0.632 RESID 100 (I): CB 37.011 37.011 37.636 -0.625 RESID 100 (I): H 8.110 8.110 8.357 -0.247 RESID 101 (N): N 116.550 116.550 119.030 -2.480 RESID 101 (N): HA 3.887 3.887 4.586 -0.699 RESID 101 (N): C 177.350 177.350 177.063 0.287 RESID 101 (N): CA 57.096 57.096 55.729 1.367 RESID 101 (N): CB 38.922 38.922 38.492 0.430 RESID 101 (N): H 8.098 8.098 7.948 0.150 RESID 102 (M): N 114.177 114.177 116.578 -2.401 RESID 102 (M): HA 3.746 3.746 4.101 -0.355 RESID 102 (M): C 177.507 177.507 176.870 0.637 RESID 102 (M): CA 60.473 60.473 56.469 4.004 RESID 102 (M): CB 33.218 33.218 31.890 1.328 RESID 102 (M): H 7.647 7.647 7.979 -0.332 RESID 103 (V): N 107.836 107.836 115.086 -7.250 RESID 103 (V): HA 4.198 4.198 3.957 0.241 RESID 103 (V): C 175.893 175.893 176.298 -0.405 RESID 103 (V): CA 60.939 60.939 62.511 -1.571 RESID 103 (V): CB 31.098 31.098 32.881 -1.783 RESID 103 (V): H 7.332 7.332 7.383 -0.051 RESID 104 (F): N 125.985 125.985 123.423 2.562 RESID 104 (F): HA 4.107 4.107 4.231 -0.124 RESID 104 (F): C 176.884 176.884 174.731 2.153 RESID 104 (F): CA 60.915 60.915 59.514 1.401 RESID 104 (F): CB 39.768 39.768 38.614 1.154 RESID 104 (F): H 7.978 7.978 7.721 0.257 RESID 105 (Q): N 120.302 120.302 120.468 -0.166 RESID 105 (Q): HA 3.510 3.510 3.764 -0.254 RESID 105 (Q): C 174.976 174.976 174.629 0.347 RESID 105 (Q): CA 57.730 57.730 56.483 1.247 RESID 105 (Q): CB 27.304 27.304 25.696 1.608 RESID 105 (Q): H 8.448 8.448 8.331 0.117 RESID 106 (M): N 117.189 117.189 119.520 -2.331 RESID 106 (M): HA 4.184 4.184 4.612 -0.428 RESID 106 (M): C 176.961 176.961 176.221 0.740 RESID 106 (M): CA 54.873 54.873 54.850 0.023 RESID 106 (M): CB 30.057 30.057 33.433 -3.376 RESID 106 (M): H 8.987 8.987 7.405 1.582 RESID 107 (G): N 107.787 107.787 113.266 -5.479 RESID 107 (G): C 174.999 174.999 174.942 0.057 RESID 107 (G): CA 46.219 46.219 44.413 1.806 RESID 107 (G): H 7.777 7.777 8.382 -0.605 RESID 108 (E): N 123.604 123.604 119.823 3.781 RESID 108 (E): HA 3.984 3.984 3.999 -0.015 RESID 108 (E): C 179.574 179.574 178.882 0.692 RESID 108 (E): CA 59.944 59.944 59.691 0.253 RESID 108 (E): CB 29.939 29.939 29.564 0.375 RESID 108 (E): H 8.779 8.779 8.955 -0.176 RESID 109 (T): N 111.822 111.822 115.868 -4.046 RESID 109 (T): HA 4.176 4.176 4.147 0.029 RESID 109 (T): C 178.459 178.459 176.553 1.906 RESID 109 (T): CA 65.535 65.535 67.155 -1.620 RESID 109 (T): CB 67.945 67.945 68.222 -0.277 RESID 109 (T): H 8.576 8.576 8.361 0.215 RESID 110 (G): N 115.113 115.113 109.348 5.765 RESID 110 (G): C 175.653 175.653 175.736 -0.083 RESID 110 (G): CA 47.217 47.217 46.500 0.717 RESID 110 (G): H 8.521 8.521 7.664 0.857 RESID 111 (V): N 120.852 120.852 123.320 -2.468 RESID 111 (V): HA 3.521 3.521 3.574 -0.053 RESID 111 (V): C 179.689 179.689 177.981 1.708 RESID 111 (V): CA 67.054 67.054 66.510 0.544 RESID 111 (V): CB 31.832 31.832 31.715 0.117 RESID 111 (V): H 8.048 8.048 7.861 0.187 RESID 112 (A): N 124.525 124.525 122.204 2.321 RESID 112 (A): HA 4.142 4.142 3.954 0.188 RESID 112 (A): C 179.412 179.412 178.986 0.426 RESID 112 (A): CA 55.423 55.423 55.256 0.167 RESID 112 (A): CB 18.258 18.258 18.209 0.049 RESID 112 (A): H 8.255 8.255 8.287 -0.032 RESID 113 (A): N 120.490 120.490 121.016 -0.526 RESID 113 (A): HA 4.182 4.182 4.109 0.073 RESID 113 (A): C 179.965 179.965 179.445 0.520 RESID 113 (A): CA 54.970 54.970 54.636 0.334 RESID 113 (A): CB 18.063 18.063 18.524 -0.461 RESID 113 (A): H 7.861 7.861 7.789 0.072 RESID 114 (F): N 120.157 120.157 119.356 0.801 RESID 114 (F): HA 4.057 4.057 4.308 -0.251 RESID 114 (F): C 177.765 177.765 178.143 -0.378 RESID 114 (F): CA 59.933 59.933 59.655 0.278 RESID 114 (F): CB 39.124 39.124 39.001 0.123 RESID 114 (F): H 8.126 8.126 8.390 -0.264 RESID 115 (T): N 114.478 114.478 116.227 -1.749 RESID 115 (T): HA 3.470 3.470 3.783 -0.313 RESID 115 (T): C 176.924 176.924 176.849 0.075 RESID 115 (T): CA 67.000 67.000 67.016 -0.016 RESID 115 (T): CB 68.320 68.320 68.416 -0.096 RESID 115 (T): H 8.504 8.504 8.187 0.317 RESID 116 (N): N 119.632 119.632 118.115 1.517 RESID 116 (N): HA 4.500 4.500 4.626 -0.126 RESID 116 (N): C 176.009 176.009 175.795 0.214 RESID 116 (N): CA 57.243 57.243 55.060 2.183 RESID 116 (N): CB 38.600 38.600 38.389 0.211 RESID 116 (N): H 8.337 8.337 7.824 0.513 RESID 117 (S): N 112.765 112.765 111.172 1.593 RESID 117 (S): HA 4.590 4.590 4.629 -0.039 RESID 117 (S): C 174.808 174.808 174.537 0.271 RESID 117 (S): CA 59.470 59.470 58.070 1.400 RESID 117 (S): CB 64.474 64.474 64.216 0.258 RESID 117 (S): H 7.424 7.424 7.555 -0.131 RESID 118 (L): N 122.210 122.210 124.082 -1.872 RESID 118 (L): CB 39.650 39.650 39.158 0.492 RESID 118 (L): H 7.195 7.195 7.075 0.120 RESID 119 (P): HA 4.282 4.282 4.131 0.151 RESID 119 (P): C 179.207 179.207 178.667 0.540 RESID 119 (P): CA 66.239 66.239 66.017 0.222 RESID 119 (P): CB 30.970 30.970 31.323 -0.353 RESID 120 (M): N 112.465 112.465 115.368 -2.903 RESID 120 (M): HA 4.005 4.005 4.128 -0.123 RESID 120 (M): C 178.137 178.137 178.497 -0.360 RESID 120 (M): CA 58.747 58.747 57.834 0.913 RESID 120 (M): CB 32.510 32.510 31.408 1.102 RESID 120 (M): H 7.126 7.126 7.864 -0.738 RESID 121 (L): N 118.534 118.534 119.465 -0.931 RESID 121 (L): HA 3.841 3.841 3.924 -0.083 RESID 121 (L): C 180.140 180.140 179.748 0.392 RESID 121 (L): CA 57.379 57.379 57.917 -0.538 RESID 121 (L): CB 42.137 42.137 41.243 0.894 RESID 121 (L): H 7.695 7.695 8.135 -0.440 RESID 122 (Q): N 119.537 119.537 119.434 0.103 RESID 122 (Q): HA 3.862 3.862 4.016 -0.154 RESID 122 (Q): C 176.722 176.722 177.836 -1.114 RESID 122 (Q): CA 58.840 58.840 58.218 0.622 RESID 122 (Q): CB 28.791 28.791 28.771 0.020 RESID 122 (Q): H 8.845 8.845 8.365 0.480 RESID 123 (Q): N 113.333 113.333 115.628 -2.295 RESID 123 (Q): HA 4.154 4.154 4.207 -0.053 RESID 123 (Q): C 174.075 174.075 175.094 -1.019 RESID 123 (Q): CA 55.009 55.009 55.564 -0.555 RESID 123 (Q): CB 29.733 29.733 28.872 0.861 RESID 123 (Q): H 6.862 6.862 7.484 -0.622 RESID 124 (K): N 114.431 114.431 114.476 -0.045 RESID 124 (K): HA 4.455 4.455 2.261 2.194 RESID 124 (K): C 174.727 174.727 175.147 -0.420 RESID 124 (K): CA 56.449 56.449 56.411 0.038 RESID 124 (K): CB 28.383 28.383 28.811 -0.428 RESID 124 (K): H 7.238 7.238 7.400 -0.162 RESID 125 (R): N 119.411 119.411 118.647 0.764 RESID 125 (R): HA 4.260 4.260 4.179 0.081 RESID 125 (R): C 177.251 177.251 176.356 0.895 RESID 125 (R): CA 53.573 53.573 54.530 -0.957 RESID 125 (R): CB 28.211 28.211 28.581 -0.370 RESID 125 (R): H 7.651 7.651 7.795 -0.144 RESID 126 (W): N 119.823 119.823 123.554 -3.731 RESID 126 (W): HA 4.322 4.322 4.263 0.059 RESID 126 (W): C 178.830 178.830 177.725 1.105 RESID 126 (W): CA 58.824 58.824 60.469 -1.645 RESID 126 (W): CB 31.461 31.461 29.302 2.159 RESID 126 (W): H 6.865 6.865 7.443 -0.578 RESID 127 (D): N 116.894 116.894 117.813 -0.919 RESID 127 (D): HA 4.400 4.400 4.412 -0.012 RESID 127 (D): C 178.748 178.748 178.557 0.191 RESID 127 (D): CA 57.685 57.685 57.987 -0.302 RESID 127 (D): CB 40.047 40.047 39.847 0.200 RESID 127 (D): H 8.598 8.598 8.851 -0.253 RESID 128 (E): N 120.788 120.788 120.296 0.492 RESID 128 (E): HA 3.974 3.974 4.082 -0.108 RESID 128 (E): C 180.057 180.057 178.444 1.613 RESID 128 (E): CA 59.526 59.526 58.984 0.542 RESID 128 (E): CB 29.871 29.871 28.922 0.949 RESID 128 (E): H 8.191 8.191 8.279 -0.088 RESID 129 (A): N 122.103 122.103 121.935 0.168 RESID 129 (A): HA 3.970 3.970 4.011 -0.041 RESID 129 (A): C 178.495 178.495 179.681 -1.186 RESID 129 (A): CA 55.043 55.043 55.118 -0.075 RESID 129 (A): CB 17.771 17.771 18.176 -0.405 RESID 129 (A): H 8.587 8.587 8.526 0.061 RESID 130 (A): N 119.336 119.336 121.107 -1.771 RESID 130 (A): HA 4.043 4.043 4.020 0.023 RESID 130 (A): C 179.804 179.804 179.583 0.221 RESID 130 (A): CA 55.818 55.818 55.029 0.789 RESID 130 (A): CB 18.896 18.896 18.542 0.354 RESID 130 (A): H 8.235 8.235 7.991 0.244 RESID 131 (V): N 118.685 118.685 118.959 -0.274 RESID 131 (V): HA 3.579 3.579 3.380 0.199 RESID 131 (V): C 178.078 178.078 177.701 0.377 RESID 131 (V): CA 66.319 66.319 66.904 -0.585 RESID 131 (V): CB 32.135 32.135 31.500 0.635 RESID 131 (V): H 7.697 7.697 8.158 -0.461 RESID 132 (N): N 118.648 118.648 118.314 0.334 RESID 132 (N): HA 4.261 4.261 4.357 -0.096 RESID 132 (N): C 178.965 178.965 177.808 1.157 RESID 132 (N): CA 57.172 57.172 56.730 0.442 RESID 132 (N): CB 39.798 39.798 38.575 1.223 RESID 132 (N): H 7.569 7.569 8.046 -0.477 RESID 133 (L): N 120.750 120.750 119.150 1.600 RESID 133 (L): HA 4.226 4.226 4.370 -0.144 RESID 133 (L): C 179.956 179.956 179.394 0.562 RESID 133 (L): CA 58.077 58.077 57.779 0.298 RESID 133 (L): CB 44.013 44.013 42.215 1.798 RESID 133 (L): H 8.903 8.903 7.801 1.101 RESID 134 (A): N 121.339 121.339 120.669 0.670 RESID 134 (A): HA 3.652 3.652 3.415 0.237 RESID 134 (A): C 176.582 176.582 178.271 -1.689 RESID 134 (A): CA 53.195 53.195 54.251 -1.056 RESID 134 (A): CB 17.536 17.536 18.282 -0.746 RESID 134 (A): H 7.681 7.681 7.789 -0.108 RESID 135 (K): N 116.197 116.197 115.399 0.798 RESID 135 (K): HA 4.370 4.370 4.474 -0.104 RESID 135 (K): C 176.573 176.573 176.152 0.421 RESID 135 (K): CA 55.564 55.564 54.879 0.685 RESID 135 (K): CB 32.696 32.696 32.363 0.333 RESID 135 (K): H 7.168 7.168 7.805 -0.637 RESID 136 (S): N 115.115 115.115 116.212 -1.097 RESID 136 (S): HA 4.503 4.503 4.738 -0.235 RESID 136 (S): C 174.968 174.968 175.082 -0.114 RESID 136 (S): CA 58.565 58.565 56.650 1.915 RESID 136 (S): CB 66.690 66.690 65.537 1.153 RESID 136 (S): H 7.546 7.546 7.917 -0.371 RESID 137 (R): N 122.827 122.827 124.413 -1.586 RESID 137 (R): HA 4.197 4.197 4.096 0.101 RESID 137 (R): C 178.570 178.570 178.081 0.489 RESID 137 (R): CA 59.338 59.338 60.303 -0.966 RESID 137 (R): CB 29.792 29.792 30.229 -0.437 RESID 137 (R): H 8.786 8.786 8.952 -0.166 RESID 138 (W): N 119.297 119.297 120.936 -1.639 RESID 138 (W): HA 4.078 4.078 4.330 -0.252 RESID 138 (W): C 176.101 176.101 177.921 -1.820 RESID 138 (W): CA 61.807 61.807 61.382 0.425 RESID 138 (W): CB 28.775 28.775 28.910 -0.135 RESID 138 (W): H 8.256 8.256 8.363 -0.107 RESID 139 (Y): N 117.950 117.950 118.643 -0.693 RESID 139 (Y): HA 3.116 3.116 3.587 -0.471 RESID 139 (Y): C 175.615 175.615 176.534 -0.919 RESID 139 (Y): CA 60.801 60.801 60.886 -0.085 RESID 139 (Y): CB 38.816 38.816 38.287 0.529 RESID 139 (Y): H 7.786 7.786 7.879 -0.093 RESID 140 (N): N 111.511 111.511 116.502 -4.991 RESID 140 (N): HA 4.251 4.251 4.393 -0.142 RESID 140 (N): C 176.804 176.804 177.255 -0.451 RESID 140 (N): CA 55.359 55.359 55.324 0.035 RESID 140 (N): CB 39.590 39.590 38.160 1.430 RESID 140 (N): H 7.115 7.115 7.791 -0.676 RESID 141 (Q): N 117.466 117.466 117.289 0.177 RESID 141 (Q): HA 4.113 4.113 4.252 -0.139 RESID 141 (Q): CA 57.729 57.729 57.403 0.326 RESID 141 (Q): CB 29.647 29.647 29.737 -0.090 RESID 141 (Q): H 7.855 7.855 7.986 -0.131 RESID 142 (T): N 110.630 110.630 109.649 0.981 RESID 142 (T): CA 56.326 56.326 59.366 -3.040 RESID 142 (T): CB 69.490 69.490 69.672 -0.182 RESID 142 (T): H 6.964 6.964 7.597 -0.633 RESID 143 (P): HA 3.661 3.661 3.458 0.203 RESID 143 (P): C 178.494 178.494 177.536 0.958 RESID 143 (P): CA 65.612 65.612 64.472 1.140 RESID 143 (P): CB 31.872 31.872 31.516 0.356 RESID 144 (N): N 116.334 116.334 117.354 -1.020 RESID 144 (N): HA 4.315 4.315 4.342 -0.027 RESID 144 (N): C 177.341 177.341 177.257 0.084 RESID 144 (N): CA 56.668 56.668 56.178 0.490 RESID 144 (N): CB 37.666 37.666 37.679 -0.013 RESID 144 (N): H 7.971 7.971 8.452 -0.481 RESID 145 (R): N 121.642 121.642 120.495 1.147 RESID 145 (R): HA 3.930 3.930 4.083 -0.153 RESID 145 (R): C 177.087 177.087 177.895 -0.808 RESID 145 (R): CA 58.135 58.135 58.862 -0.727 RESID 145 (R): CB 31.455 31.455 30.288 1.167 RESID 145 (R): H 7.750 7.750 8.198 -0.448 RESID 146 (A): N 119.316 119.316 122.114 -2.798 RESID 146 (A): HA 3.858 3.858 3.880 -0.022 RESID 146 (A): C 179.664 179.664 178.765 0.899 RESID 146 (A): CA 55.541 55.541 55.265 0.276 RESID 146 (A): CB 20.015 20.015 17.640 2.375 RESID 146 (A): H 8.429 8.429 8.294 0.135 RESID 147 (K): N 116.714 116.714 118.935 -2.221 RESID 147 (K): HA 4.041 4.041 4.085 -0.044 RESID 147 (K): C 179.974 179.974 178.922 1.052 RESID 147 (K): CA 60.729 60.729 59.924 0.805 RESID 147 (K): CB 32.788 32.788 32.360 0.428 RESID 147 (K): H 8.253 8.253 8.016 0.237 RESID 148 (R): N 119.234 119.234 118.823 0.411 RESID 148 (R): HA 3.833 3.833 3.942 -0.109 RESID 148 (R): C 180.146 180.146 178.989 1.157 RESID 148 (R): CA 60.793 60.793 59.305 1.488 RESID 148 (R): CB 30.238 30.238 30.050 0.188 RESID 148 (R): H 7.279 7.279 7.567 -0.288 RESID 149 (V): N 125.307 125.307 120.555 4.752 RESID 149 (V): HA 3.457 3.457 3.809 -0.352 RESID 149 (V): C 178.460 178.460 178.350 0.110 RESID 149 (V): CA 68.168 68.168 66.653 1.515 RESID 149 (V): CB 32.455 32.455 32.065 0.391 RESID 149 (V): H 8.816 8.816 7.756 1.060 RESID 150 (I): N 121.097 121.097 121.016 0.081 RESID 150 (I): HA 3.886 3.886 3.947 -0.061 RESID 150 (I): C 178.378 178.378 178.173 0.205 RESID 150 (I): CA 67.368 67.368 65.910 1.458 RESID 150 (I): CB 37.699 37.699 37.901 -0.202 RESID 150 (I): H 9.547 9.547 8.984 0.563 RESID 151 (T): N 117.959 117.959 116.809 1.150 RESID 151 (T): HA 3.933 3.933 4.038 -0.105 RESID 151 (T): C 176.283 176.283 176.569 -0.286 RESID 151 (T): CA 67.403 67.403 67.654 -0.251 RESID 151 (T): CB 68.172 68.172 68.359 -0.187 RESID 151 (T): H 8.444 8.444 8.543 -0.099 RESID 152 (T): N 122.010 122.010 119.783 2.227 RESID 152 (T): HA 3.944 3.944 4.199 -0.255 RESID 152 (T): C 176.671 176.671 176.299 0.372 RESID 152 (T): CA 67.498 67.498 66.883 0.615 RESID 152 (T): H 7.964 7.964 7.790 0.174 RESID 153 (F): N 120.387 120.387 121.398 -1.011 RESID 153 (F): HA 3.953 3.953 4.125 -0.172 RESID 153 (F): C 178.321 178.321 177.417 0.904 RESID 153 (F): CA 62.709 62.709 61.443 1.266 RESID 153 (F): CB 39.340 39.340 38.457 0.883 RESID 153 (F): H 8.375 8.375 8.279 0.096 RESID 154 (R): N 118.015 118.015 119.548 -1.533 RESID 154 (R): HA 4.070 4.070 4.186 -0.116 RESID 154 (R): C 178.076 178.076 178.504 -0.428 RESID 154 (R): CA 60.362 60.362 59.940 0.422 RESID 154 (R): CB 31.546 31.546 30.585 0.961 RESID 154 (R): H 8.795 8.795 8.433 0.362 RESID 155 (T): N 104.622 104.622 108.823 -4.201 RESID 155 (T): HA 4.252 4.252 4.302 -0.050 RESID 155 (T): C 176.765 176.765 175.751 1.014 RESID 155 (T): CA 62.470 62.470 62.122 0.348 RESID 155 (T): CB 71.330 71.330 69.924 1.407 RESID 155 (T): H 8.169 8.169 7.915 0.254 RESID 156 (G): N 111.689 111.689 112.333 -0.644 RESID 156 (G): C 172.933 172.933 174.178 -1.245 RESID 156 (G): CA 46.167 46.167 45.928 0.239 RESID 156 (G): H 8.491 8.491 8.023 0.468 RESID 157 (T): N 108.301 108.301 110.552 -2.251 RESID 157 (T): HA 4.637 4.637 4.378 0.259 RESID 157 (T): C 174.086 174.086 173.036 1.050 RESID 157 (T): CA 58.748 58.748 59.386 -0.638 RESID 157 (T): CB 72.418 72.418 71.532 0.886 RESID 157 (T): H 7.603 7.603 7.257 0.346 RESID 158 (W): N 118.038 118.038 119.736 -1.698 RESID 158 (W): HA 5.064 5.064 4.938 0.126 RESID 158 (W): C 177.922 177.922 176.875 1.047 RESID 158 (W): CA 56.346 56.346 56.473 -0.127 RESID 158 (W): CB 29.779 29.779 29.369 0.410 RESID 158 (W): H 8.602 8.602 8.605 -0.003 RESID 159 (D): N 119.620 119.620 122.146 -2.526 RESID 159 (D): HA 4.193 4.193 4.459 -0.266 RESID 159 (D): C 177.407 177.407 178.102 -0.695 RESID 159 (D): CA 58.779 58.779 57.618 1.161 RESID 159 (D): CB 40.674 40.674 40.245 0.429 RESID 159 (D): H 7.909 7.909 7.850 0.059 RESID 160 (A): N 119.985 119.985 121.163 -1.178 RESID 160 (A): HA 4.201 4.201 4.177 0.024 RESID 160 (A): C 177.362 177.362 177.929 -0.567 RESID 160 (A): CA 53.729 53.729 53.655 0.074 RESID 160 (A): CB 18.618 18.618 18.526 0.092 RESID 160 (A): H 9.187 9.187 8.339 0.848 RESID 161 (Y): N 113.735 113.735 113.346 0.389 RESID 161 (Y): HA 4.247 4.247 4.640 -0.393 RESID 161 (Y): C 175.125 175.125 177.427 -2.302 RESID 161 (Y): CA 58.909 58.909 58.236 0.673 RESID 161 (Y): CB 39.856 39.856 39.418 0.438 RESID 161 (Y): H 8.061 8.061 8.012 0.049 RESID 162 (K): N 119.491 119.491 120.353 -0.862 RESID 162 (K): HA 4.149 4.149 4.232 -0.083 RESID 162 (K): C 176.030 176.030 177.876 -1.846 RESID 162 (K): CA 57.458 57.458 58.396 -0.938 RESID 162 (K): CB 29.128 29.128 32.207 -3.079 RESID 162 (K): H 7.262 7.262 7.668 -0.406 RESID 163 (N): N 117.131 117.131 115.962 1.169 RESID 163 (N): HA 4.590 4.590 4.681 -0.091 RESID 163 (N): C 173.691 173.691 175.323 -1.632 RESID 163 (N): CA 53.884 53.884 53.504 0.380 RESID 163 (N): CB 38.142 38.142 39.060 -0.918 RESID 163 (N): H 8.457 8.457 8.406 0.051 N HA C CA CB H RESID 3 (I): -3.079 0.186 -2.345 -1.383 0.247 0.311 RESID 4 (F): 3.189 -0.166 -0.987 -1.279 -0.229 -0.707 RESID 5 (E): -1.283 -0.129 -0.710 -0.522 0.948 -0.710 RESID 6 (M): -2.367 -0.479 -0.976 -0.272 1.891 -0.447 RESID 7 (L): -1.744 0.009 -0.193 0.166 0.585 -0.261 RESID 8 (R): 0.676 -0.283 1.257 1.921 0.271 0.032 RESID 9 (I): 2.291 -0.206 0.592 0.495 0.199 -0.335 RESID 10 (D): 0.383 -0.206 -0.069 1.371 0.748 0.014 RESID 11 (E): -0.226 0.087 0.706 0.184 -0.100 0.583 RESID 12 (G): 1.418 ----- -1.874 -0.294 ----- -0.381 RESID 13 (L): -3.909 -0.571 0.453 0.056 -0.760 -0.452 RESID 14 (R): 1.643 0.032 0.078 -0.614 0.389 -0.010 RESID 15 (L): 1.787 -0.039 -2.237 -0.296 -2.533 0.175 RESID 16 (K): -4.304 0.098 -0.679 -0.327 0.734 -0.192 RESID 17 (I): -5.405 -0.182 -1.663 0.481 1.107 -0.701 RESID 18 (Y): 2.042 -0.038 -0.824 0.315 0.607 0.251 RESID 19 (K): 1.668 -0.015 -0.393 0.105 0.353 -0.151 RESID 20 (D): 1.196 -0.154 -0.193 -0.382 -0.653 -0.291 RESID 21 (T): 0.532 -0.077 0.221 0.228 -0.038 -0.614 RESID 22 (E): 0.459 -0.120 -0.892 0.662 0.585 -0.066 RESID 23 (G): -0.112 ----- -0.389 -0.142 ----- -0.012 RESID 24 (Y): 1.089 0.367 1.753 -1.218 -0.767 0.060 RESID 25 (Y): -0.794 0.048 -0.892 -0.214 2.016 -0.199 RESID 26 (T): 2.592 0.125 7.651 -0.260 0.040 0.297 RESID 27 (I): -0.207 0.031 -2.197 0.708 1.151 0.285 RESID 28 (G): -0.633 ----- 0.578 -0.074 ----- -0.245 RESID 29 (I): 8.203 0.418 0.057 -1.558 -0.847 1.496 RESID 30 (G): -4.265 ----- -1.111 1.120 ----- -0.267 RESID 31 (H): -4.375 -0.343 -1.089 1.800 -2.428 -0.154 RESID 32 (L): 3.499 0.090 0.826 0.348 -0.270 -0.411 RESID 33 (L): -0.772 0.068 -0.991 -0.247 0.343 0.279 RESID 34 (T): 0.491 0.092 -0.635 -1.099 -3.969 -0.114 RESID 35 (K): 2.489 0.255 -0.040 0.440 0.093 0.270 RESID 36 (S): 1.730 ----- ----- 0.719 0.274 0.884 RESID 37 (P): ----- 0.255 0.380 0.287 -1.288 ----- RESID 38 (S): 0.223 0.134 -0.910 -0.193 0.024 0.444 RESID 39 (L): 2.302 0.005 0.873 0.116 -0.362 0.125 RESID 40 (N): -0.675 -0.078 0.791 0.362 0.092 0.036 RESID 41 (A): 0.988 0.197 0.941 -0.061 -0.482 0.115 RESID 42 (A): -0.198 -0.125 -0.615 0.428 0.493 -0.286 RESID 43 (K): -0.833 -0.239 -1.410 0.944 0.288 0.126 RESID 44 (S): -1.186 0.090 1.285 0.369 0.168 -0.251 RESID 45 (E): -0.882 0.063 0.185 -0.574 0.019 0.106 RESID 46 (L): 0.521 -0.127 -1.017 -0.521 -0.047 -0.032 RESID 47 (D): 0.538 0.271 1.799 -0.100 -0.224 0.127 RESID 48 (K): 0.735 -0.061 -0.109 0.310 0.110 -0.185 RESID 49 (A): -0.675 -0.066 0.187 -0.083 -0.745 -0.043 RESID 50 (I): -1.142 0.029 -0.004 -1.946 -1.129 0.610 RESID 51 (G): -0.554 ----- -0.006 0.767 ----- -0.040 RESID 52 (R): -1.031 0.034 -1.002 0.265 -0.100 0.024 RESID 53 (N): -4.779 -0.251 0.492 0.323 -1.029 -0.446 RESID 54 (T): 1.555 -0.196 2.586 2.817 -0.030 0.261 RESID 55 (N): 1.570 -0.309 0.094 2.386 -0.078 1.086 RESID 56 (G): -5.237 ----- -0.823 0.016 ----- 0.834 RESID 57 (V): 1.424 -0.162 0.093 1.332 0.528 0.022 RESID 58 (I): -4.608 -0.247 0.163 0.726 -0.052 -0.512 RESID 59 (T): -3.405 -0.028 1.618 -0.286 1.122 -0.374 RESID 60 (K): -0.250 -0.118 -0.093 0.300 -0.249 0.279 RESID 61 (D): -0.901 -0.042 0.586 -0.168 0.344 -0.298 RESID 62 (E): 1.418 -0.178 0.074 -0.063 -0.110 -0.183 RESID 63 (A): -1.529 -0.069 0.948 -0.586 0.093 0.103 RESID 64 (E): 1.917 -0.095 -1.076 0.337 -0.519 0.023 RESID 65 (K): 0.653 0.056 0.591 0.475 -0.096 -0.154 RESID 66 (L): -0.582 -0.004 -1.192 -0.411 0.785 -0.280 RESID 67 (F): -1.202 0.905 -0.124 -0.877 1.049 -0.391 RESID 68 (N): 0.632 -0.118 1.202 0.517 -0.107 -0.065 RESID 69 (Q): -0.378 0.181 0.481 -0.272 -0.161 -0.331 RESID 70 (D): 2.326 0.036 1.106 -0.346 -0.162 0.276 RESID 71 (V): 4.784 0.107 -0.411 1.249 0.346 0.646 RESID 72 (D): -0.764 0.115 0.376 0.013 0.995 -0.548 RESID 73 (A): -1.668 -0.033 0.936 0.026 0.316 0.021 RESID 74 (A): 1.715 0.208 -0.463 -0.057 0.006 0.227 RESID 75 (V): -0.963 -0.035 0.138 0.091 0.353 0.250 RESID 76 (R): -1.583 -0.092 -0.100 -0.057 0.404 -0.307 RESID 77 (G): -1.584 ----- 0.318 -0.053 ----- -0.119 RESID 78 (I): -0.044 -0.050 -1.076 0.497 0.085 -0.161 RESID 79 (L): -2.338 -0.261 0.557 0.269 -0.179 -0.106 RESID 80 (R): 0.221 -0.057 -0.714 -0.117 -0.229 0.036 RESID 81 (N): 2.203 -0.036 -0.606 0.222 -0.504 0.009 RESID 82 (A): -1.596 -0.095 0.274 0.329 0.148 -0.186 RESID 83 (K): -3.155 0.000 -1.270 -0.980 -0.164 -0.132 RESID 84 (L): -4.424 0.005 0.068 -0.593 0.840 -1.037 RESID 85 (K): 0.099 ----- ----- 0.529 -0.529 0.012 RESID 86 (P): ----- 0.139 0.879 0.028 -0.318 ----- RESID 87 (V): -2.688 0.038 0.197 -0.855 -0.253 -0.370 RESID 88 (Y): 1.885 -0.197 -0.838 1.024 1.283 -0.246 RESID 89 (D): -0.574 -0.051 -0.322 -0.659 0.437 0.132 RESID 90 (S): -0.716 0.099 -0.553 -0.012 1.157 -0.257 RESID 91 (L): -0.105 -0.097 -0.430 1.062 -0.329 0.123 RESID 92 (D): -5.822 0.086 -1.357 -1.377 0.697 -1.016 RESID 93 (A): -2.281 -0.304 0.144 1.415 0.449 0.144 RESID 94 (V): 0.550 -0.206 -0.731 -0.061 -0.200 -0.004 RESID 95 (R): 0.468 -0.337 -0.356 1.031 0.450 -0.353 RESID 96 (R): -1.276 -0.335 -0.560 1.258 0.814 0.244 RESID 97 (A): -1.104 -0.030 -0.211 0.171 -0.003 -0.428 RESID 98 (A): -1.929 -0.216 -1.859 0.914 -1.645 -0.113 RESID 99 (A): -1.772 -0.438 -1.708 0.248 -0.223 -0.032 RESID 100 (I): -1.281 -0.274 -0.895 -0.632 -0.625 -0.247 RESID 101 (N): -2.480 -0.699 0.287 1.367 0.430 0.150 RESID 102 (M): -2.401 -0.355 0.637 4.004 1.328 -0.332 RESID 103 (V): -7.250 0.241 -0.405 -1.571 -1.783 -0.051 RESID 104 (F): 2.562 -0.124 2.153 1.401 1.154 0.257 RESID 105 (Q): -0.166 -0.254 0.347 1.247 1.608 0.117 RESID 106 (M): -2.331 -0.428 0.740 0.023 -3.376 1.582 RESID 107 (G): -5.479 ----- 0.057 1.806 ----- -0.605 RESID 108 (E): 3.781 -0.015 0.692 0.253 0.375 -0.176 RESID 109 (T): -4.046 0.029 1.906 -1.620 -0.277 0.215 RESID 110 (G): 5.765 ----- -0.083 0.717 ----- 0.857 RESID 111 (V): -2.468 -0.053 1.708 0.544 0.117 0.187 RESID 112 (A): 2.321 0.188 0.426 0.167 0.049 -0.032 RESID 113 (A): -0.526 0.073 0.520 0.334 -0.461 0.072 RESID 114 (F): 0.801 -0.251 -0.378 0.278 0.123 -0.264 RESID 115 (T): -1.749 -0.313 0.075 -0.016 -0.096 0.317 RESID 116 (N): 1.517 -0.126 0.214 2.183 0.211 0.513 RESID 117 (S): 1.593 -0.039 0.271 1.400 0.258 -0.131 RESID 118 (L): -1.872 ----- ----- ----- 0.492 0.120 RESID 119 (P): ----- 0.151 0.540 0.222 -0.353 ----- RESID 120 (M): -2.903 -0.123 -0.360 0.913 1.102 -0.738 RESID 121 (L): -0.931 -0.083 0.392 -0.538 0.894 -0.440 RESID 122 (Q): 0.103 -0.154 -1.114 0.622 0.020 0.480 RESID 123 (Q): -2.295 -0.053 -1.019 -0.555 0.861 -0.622 RESID 124 (K): -0.045 2.194 -0.420 0.038 -0.428 -0.162 RESID 125 (R): 0.764 0.081 0.895 -0.957 -0.370 -0.144 RESID 126 (W): -3.731 0.059 1.105 -1.645 2.159 -0.578 RESID 127 (D): -0.919 -0.012 0.191 -0.302 0.200 -0.253 RESID 128 (E): 0.492 -0.108 1.613 0.542 0.949 -0.088 RESID 129 (A): 0.168 -0.041 -1.186 -0.075 -0.405 0.061 RESID 130 (A): -1.771 0.023 0.221 0.789 0.354 0.244 RESID 131 (V): -0.274 0.199 0.377 -0.585 0.635 -0.461 RESID 132 (N): 0.334 -0.096 1.157 0.442 1.223 -0.477 RESID 133 (L): 1.600 -0.144 0.562 0.298 1.798 1.101 RESID 134 (A): 0.670 0.237 -1.689 -1.056 -0.746 -0.108 RESID 135 (K): 0.798 -0.104 0.421 0.685 0.333 -0.637 RESID 136 (S): -1.097 -0.235 -0.114 1.915 1.153 -0.371 RESID 137 (R): -1.586 0.101 0.489 -0.966 -0.437 -0.166 RESID 138 (W): -1.639 -0.252 -1.820 0.425 -0.135 -0.107 RESID 139 (Y): -0.693 -0.471 -0.919 -0.085 0.529 -0.093 RESID 140 (N): -4.991 -0.142 -0.451 0.035 1.430 -0.676 RESID 141 (Q): 0.177 -0.139 ----- 0.326 -0.090 -0.131 RESID 142 (T): 0.981 ----- ----- -3.040 -0.182 -0.633 RESID 143 (P): ----- 0.203 0.958 1.140 0.356 ----- RESID 144 (N): -1.020 -0.027 0.084 0.490 -0.013 -0.481 RESID 145 (R): 1.147 -0.153 -0.808 -0.727 1.167 -0.448 RESID 146 (A): -2.798 -0.022 0.899 0.276 2.375 0.135 RESID 147 (K): -2.221 -0.044 1.052 0.805 0.428 0.237 RESID 148 (R): 0.411 -0.109 1.157 1.488 0.188 -0.288 RESID 149 (V): 4.752 -0.352 0.110 1.515 0.391 1.060 RESID 150 (I): 0.081 -0.061 0.205 1.458 -0.202 0.563 RESID 151 (T): 1.150 -0.105 -0.286 -0.251 -0.187 -0.099 RESID 152 (T): 2.227 -0.255 0.372 0.615 ----- 0.174 RESID 153 (F): -1.011 -0.172 0.904 1.266 0.883 0.096 RESID 154 (R): -1.533 -0.116 -0.428 0.422 0.961 0.362 RESID 155 (T): -4.201 -0.050 1.014 0.348 1.407 0.254 RESID 156 (G): -0.644 ----- -1.245 0.239 ----- 0.468 RESID 157 (T): -2.251 0.259 1.050 -0.638 0.886 0.346 RESID 158 (W): -1.698 0.126 1.047 -0.127 0.410 -0.003 RESID 159 (D): -2.526 -0.266 -0.695 1.161 0.429 0.059 RESID 160 (A): -1.178 0.024 -0.567 0.074 0.092 0.848 RESID 161 (Y): 0.389 -0.393 -2.302 0.673 0.438 0.049 RESID 162 (K): -0.862 -0.083 -1.846 -0.938 -3.079 -0.406 RESID 163 (N): 1.169 -0.091 -1.632 0.380 -0.918 0.051 DATA CS_STAT_INFO N RMS: 2.355 ppm Count: 158 Average Difference: 0.499 +/- 2.309 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 167 Average Difference: 0.029 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 1.127 ppm Count: 157 Average Difference: 0.016 +/- 1.130 ppm DATA CS_STAT_INFO CA RMS: 0.926 ppm Count: 161 Average Difference: -0.198 +/- 0.907 ppm DATA CS_STAT_INFO CB RMS: 0.919 ppm Count: 151 Average Difference: -0.123 +/- 0.914 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 158 Average Difference: 0.031 +/- 0.425 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (N): N 115.826 115.826 119.797 -3.971 RESID 2 (N): HA 4.467 4.467 4.581 -0.114 RESID 2 (N): C 174.640 174.640 174.600 0.040 RESID 2 (N): CA 51.914 51.914 52.056 -0.142 RESID 2 (N): CB 40.244 40.244 40.060 0.184 RESID 2 (N): H 6.923 6.923 7.739 -0.816 RESID 3 (I): N 116.880 116.880 119.966 -3.086 RESID 3 (I): HA 4.077 4.077 3.887 0.190 RESID 3 (I): C 174.099 174.099 176.439 -2.340 RESID 3 (I): CA 61.631 61.631 62.983 -1.352 RESID 3 (I): CB 38.192 38.192 37.931 0.261 RESID 3 (I): H 8.815 8.815 8.503 0.312 RESID 4 (F): N 121.992 121.992 118.793 3.199 RESID 4 (F): HA 4.029 4.029 4.192 -0.163 RESID 4 (F): C 177.093 177.093 178.078 -0.985 RESID 4 (F): CA 61.008 61.008 62.278 -1.270 RESID 4 (F): CB 38.160 38.160 38.380 -0.220 RESID 4 (F): H 7.336 7.336 8.040 -0.704 RESID 5 (E): N 118.284 118.284 119.563 -1.279 RESID 5 (E): HA 3.781 3.781 3.908 -0.127 RESID 5 (E): C 178.340 178.340 179.046 -0.706 RESID 5 (E): CA 58.649 58.649 59.168 -0.519 RESID 5 (E): CB 30.356 30.356 29.407 0.949 RESID 5 (E): H 7.892 7.892 8.599 -0.707 RESID 6 (M): N 118.546 118.546 120.919 -2.373 RESID 6 (M): HA 3.314 3.314 3.794 -0.480 RESID 6 (M): C 177.078 177.078 178.045 -0.967 RESID 6 (M): CA 58.988 58.988 59.252 -0.264 RESID 6 (M): CB 34.498 34.498 32.601 1.897 RESID 6 (M): H 7.946 7.946 8.389 -0.443 RESID 7 (L): N 116.516 116.516 118.280 -1.764 RESID 7 (L): HA 3.968 3.968 3.966 0.002 RESID 7 (L): C 178.579 178.579 178.782 -0.203 RESID 7 (L): CA 57.605 57.605 57.446 0.159 RESID 7 (L): CB 41.894 41.894 41.293 0.601 RESID 7 (L): H 7.969 7.969 8.223 -0.254 RESID 8 (R): N 120.793 120.793 120.118 0.675 RESID 8 (R): HA 3.559 3.559 3.846 -0.287 RESID 8 (R): C 180.018 180.018 178.762 1.256 RESID 8 (R): CA 60.246 60.246 58.326 1.920 RESID 8 (R): CB 29.518 29.518 29.247 0.272 RESID 8 (R): H 8.161 8.161 8.125 0.036 RESID 9 (I): N 120.805 120.805 118.532 2.273 RESID 9 (I): HA 3.573 3.573 3.781 -0.208 RESID 9 (I): C 177.878 177.878 177.302 0.576 RESID 9 (I): CA 65.276 65.276 64.790 0.486 RESID 9 (I): CB 38.273 38.273 38.075 0.198 RESID 9 (I): H 7.628 7.628 7.965 -0.337 RESID 10 (D): N 118.172 118.172 117.812 0.360 RESID 10 (D): HA 4.406 4.406 4.620 -0.214 RESID 10 (D): C 178.041 178.041 178.162 -0.121 RESID 10 (D): CA 58.294 58.294 56.903 1.391 RESID 10 (D): CB 41.871 41.871 41.134 0.737 RESID 10 (D): H 7.999 7.999 7.994 0.005 RESID 11 (E): N 115.562 115.562 115.810 -0.248 RESID 11 (E): HA 4.641 4.641 4.561 0.080 RESID 11 (E): C 178.197 178.197 177.491 0.706 RESID 11 (E): CA 56.104 56.104 55.929 0.175 RESID 11 (E): CB 31.095 31.095 31.198 -0.103 RESID 11 (E): H 8.855 8.855 8.275 0.580 RESID 12 (G): N 109.971 109.971 108.566 1.405 RESID 12 (G): C 170.049 170.049 171.929 -1.880 RESID 12 (G): CA 44.694 44.694 44.992 -0.298 RESID 12 (G): H 7.550 7.550 7.937 -0.387 RESID 13 (L): N 117.547 117.547 121.459 -3.912 RESID 13 (L): HA 4.458 4.458 5.033 -0.575 RESID 13 (L): C 175.566 175.566 175.116 0.450 RESID 13 (L): CA 54.572 54.572 54.520 0.052 RESID 13 (L): CB 43.867 43.867 44.630 -0.763 RESID 13 (L): H 7.755 7.755 8.210 -0.455 RESID 14 (R): N 126.722 126.722 125.082 1.640 RESID 14 (R): HA 4.685 4.685 4.655 0.030 RESID 14 (R): C 175.979 175.979 175.903 0.076 RESID 14 (R): CA 54.263 54.263 54.879 -0.616 RESID 14 (R): CB 32.818 32.818 32.431 0.387 RESID 14 (R): H 8.214 8.214 8.227 -0.013 RESID 15 (L): N 123.112 123.112 121.327 1.785 RESID 15 (L): HA 4.345 4.345 4.388 -0.043 RESID 15 (L): C 173.808 173.808 176.047 -2.239 RESID 15 (L): CA 54.773 54.773 55.072 -0.299 RESID 15 (L): CB 39.772 39.772 42.308 -2.536 RESID 15 (L): H 8.823 8.823 8.650 0.173 RESID 16 (K): N 115.048 115.048 119.353 -4.305 RESID 16 (K): HA 5.356 5.356 5.260 0.096 RESID 16 (K): C 176.072 176.072 176.751 -0.679 RESID 16 (K): CA 53.873 53.873 54.201 -0.328 RESID 16 (K): CB 35.961 35.961 35.227 0.733 RESID 16 (K): H 7.124 7.124 7.318 -0.194 RESID 17 (I): N 120.916 120.916 126.321 -5.405 RESID 17 (I): HA 4.108 4.108 4.287 -0.179 RESID 17 (I): C 174.826 174.826 176.487 -1.661 RESID 17 (I): CA 63.946 63.946 63.464 0.482 RESID 17 (I): CB 38.482 38.482 37.373 1.109 RESID 17 (I): H 7.555 7.555 8.256 -0.701 RESID 18 (Y): N 128.021 128.021 125.975 2.046 RESID 18 (Y): HA 5.076 5.076 5.113 -0.037 RESID 18 (Y): C 172.698 172.698 173.522 -0.824 RESID 18 (Y): CA 55.606 55.606 55.291 0.315 RESID 18 (Y): CB 41.514 41.514 40.907 0.607 RESID 18 (Y): H 9.340 9.340 9.086 0.254 RESID 19 (K): N 122.578 122.578 120.908 1.670 RESID 19 (K): HA 4.533 4.533 4.548 -0.015 RESID 19 (K): C 175.823 175.823 176.218 -0.395 RESID 19 (K): CA 55.106 55.106 55.001 0.105 RESID 19 (K): CB 34.220 34.220 33.868 0.352 RESID 19 (K): H 8.260 8.260 8.411 -0.151 RESID 20 (D): N 125.695 125.695 124.507 1.188 RESID 20 (D): HA 4.591 4.591 4.751 -0.160 RESID 20 (D): C 178.065 178.065 178.266 -0.201 RESID 20 (D): CA 52.784 52.784 53.173 -0.389 RESID 20 (D): CB 40.920 40.920 41.578 -0.658 RESID 20 (D): H 8.517 8.517 8.810 -0.293 RESID 21 (T): N 110.206 110.206 109.452 0.754 RESID 21 (T): HA 3.982 3.982 4.061 -0.079 RESID 21 (T): C 175.854 175.854 175.751 0.103 RESID 21 (T): CA 65.025 65.025 64.868 0.157 RESID 21 (T): CB 68.796 68.796 68.852 -0.056 RESID 21 (T): H 7.953 7.953 8.565 -0.612 RESID 22 (E): N 120.359 120.359 120.108 0.251 RESID 22 (E): HA 4.173 4.173 4.232 -0.059 RESID 22 (E): C 175.597 175.597 176.356 -0.759 RESID 22 (E): CA 56.298 56.298 55.589 0.709 RESID 22 (E): CB 30.353 30.353 29.732 0.621 RESID 22 (E): H 8.013 8.013 8.060 -0.047 RESID 23 (G): N 106.729 106.729 106.731 -0.002 RESID 23 (G): C 173.526 173.526 174.048 -0.522 RESID 23 (G): CA 44.966 44.966 45.044 -0.077 RESID 23 (G): H 7.841 7.841 7.803 0.038 RESID 24 (Y): N 120.577 120.577 119.505 1.072 RESID 24 (Y): HA 4.875 4.875 4.508 0.367 RESID 24 (Y): C 177.535 177.535 175.781 1.754 RESID 24 (Y): CA 55.243 55.243 56.457 -1.214 RESID 24 (Y): CB 38.301 38.301 39.074 -0.773 RESID 24 (Y): H 8.116 8.116 8.060 0.056 RESID 25 (Y): N 122.385 122.385 123.184 -0.799 RESID 25 (Y): HA 4.935 4.935 4.883 0.052 RESID 25 (Y): C 175.310 175.310 176.191 -0.881 RESID 25 (Y): CA 59.794 59.794 60.003 -0.209 RESID 25 (Y): CB 39.893 39.893 37.875 2.018 RESID 25 (Y): H 8.679 8.679 8.876 -0.197 RESID 26 (T): N 120.628 120.628 118.029 2.599 RESID 26 (T): HA 5.179 5.179 5.032 0.147 RESID 26 (T): C 180.259 180.259 172.596 7.663 RESID 26 (T): CA 61.015 61.015 61.262 -0.247 RESID 26 (T): CB 72.424 72.424 72.377 0.047 RESID 26 (T): H 9.362 9.362 9.058 0.304 RESID 27 (I): N 120.468 120.468 120.662 -0.194 RESID 27 (I): HA 4.546 4.546 4.512 0.034 RESID 27 (I): C 172.440 172.440 174.636 -2.196 RESID 27 (I): CA 60.507 60.507 59.794 0.713 RESID 27 (I): CB 43.183 43.183 42.031 1.152 RESID 27 (I): H 8.814 8.814 8.504 0.310 RESID 28 (G): N 112.172 112.172 112.808 -0.636 RESID 28 (G): C 174.772 174.772 174.198 0.574 RESID 28 (G): CA 45.997 45.997 46.077 -0.080 RESID 28 (G): H 8.553 8.553 8.801 -0.248 RESID 29 (I): N 133.320 133.320 125.123 8.197 RESID 29 (I): HA 4.826 4.826 4.415 0.411 RESID 29 (I): C 176.677 176.677 176.625 0.052 RESID 29 (I): CA 59.212 59.212 60.777 -1.565 RESID 29 (I): CB 35.861 35.861 36.722 -0.861 RESID 29 (I): H 10.142 10.142 8.653 1.489 RESID 30 (G): N 108.192 108.192 112.504 -4.312 RESID 30 (G): C 173.131 173.131 174.267 -1.136 RESID 30 (G): CA 47.191 47.191 46.066 1.125 RESID 30 (G): H 8.121 8.121 8.393 -0.272 RESID 31 (H): N 115.740 115.740 120.033 -4.293 RESID 31 (H): HA 4.301 4.301 4.616 -0.315 RESID 31 (H): C 173.495 173.495 174.509 -1.014 RESID 31 (H): CA 56.674 56.674 54.593 2.081 RESID 31 (H): CB 27.571 27.571 29.763 -2.192 RESID 31 (H): H 8.266 8.266 8.373 -0.107 RESID 32 (L): N 132.140 132.140 128.552 3.588 RESID 32 (L): HA 4.089 4.089 3.972 0.117 RESID 32 (L): C 176.486 176.486 175.722 0.764 RESID 32 (L): CA 55.840 55.840 55.422 0.418 RESID 32 (L): CB 41.934 41.934 42.190 -0.256 RESID 32 (L): H 7.873 7.873 8.078 -0.205 RESID 33 (L): N 125.594 125.594 126.233 -0.639 RESID 33 (L): HA 4.436 4.436 4.340 0.096 RESID 33 (L): C 176.139 176.139 177.121 -0.982 RESID 33 (L): CA 55.682 55.682 55.902 -0.220 RESID 33 (L): CB 43.449 43.449 43.079 0.370 RESID 33 (L): H 9.060 9.060 8.762 0.298 RESID 34 (T): N 109.512 109.512 109.031 0.481 RESID 34 (T): HA 4.485 4.485 4.387 0.098 RESID 34 (T): C 171.666 171.666 172.300 -0.634 RESID 34 (T): CA 60.278 60.278 61.354 -1.076 RESID 34 (T): CB 67.479 67.479 71.446 -3.967 RESID 34 (T): H 7.266 7.266 7.371 -0.105 RESID 35 (K): N 125.041 125.041 122.568 2.473 RESID 35 (K): HA 4.294 4.294 4.021 0.273 RESID 35 (K): C 176.714 176.714 176.758 -0.044 RESID 35 (K): CA 56.355 56.355 55.906 0.449 RESID 35 (K): CB 32.386 32.386 32.283 0.103 RESID 35 (K): H 8.556 8.556 8.279 0.277 RESID 36 (S): N 119.417 119.417 117.701 1.716 RESID 36 (S): CA 57.016 57.016 56.305 0.711 RESID 36 (S): CB 64.053 64.053 63.774 0.279 RESID 36 (S): H 8.671 8.671 7.815 0.856 RESID 37 (P): HA 4.834 4.834 4.578 0.256 RESID 37 (P): C 177.182 177.182 176.805 0.377 RESID 37 (P): CA 63.717 63.717 63.432 0.285 RESID 37 (P): CB 30.652 30.652 31.940 -1.288 RESID 38 (S): N 116.310 116.310 116.096 0.214 RESID 38 (S): HA 4.703 4.703 4.569 0.134 RESID 38 (S): C 174.405 174.405 175.311 -0.906 RESID 38 (S): CA 56.494 56.494 56.685 -0.191 RESID 38 (S): CB 63.608 63.608 63.579 0.029 RESID 38 (S): H 8.189 8.189 7.749 0.440 RESID 39 (L): N 132.784 132.784 130.482 2.302 RESID 39 (L): HA 3.355 3.355 3.348 0.007 RESID 39 (L): C 178.441 178.441 177.567 0.874 RESID 39 (L): CA 57.258 57.258 57.142 0.116 RESID 39 (L): CB 41.485 41.485 41.847 -0.362 RESID 39 (L): H 8.916 8.916 8.791 0.125 RESID 40 (N): N 116.840 116.840 117.513 -0.673 RESID 40 (N): HA 4.263 4.263 4.340 -0.077 RESID 40 (N): C 178.226 178.226 177.434 0.792 RESID 40 (N): CA 56.338 56.338 55.975 0.363 RESID 40 (N): CB 37.723 37.723 37.630 0.093 RESID 40 (N): H 8.255 8.255 8.219 0.036 RESID 41 (A): N 123.964 123.964 122.975 0.989 RESID 41 (A): HA 4.194 4.194 3.995 0.199 RESID 41 (A): C 179.835 179.835 178.892 0.943 RESID 41 (A): CA 54.868 54.868 54.927 -0.059 RESID 41 (A): CB 17.872 17.872 18.353 -0.481 RESID 41 (A): H 7.710 7.710 7.592 0.118 RESID 42 (A): N 121.099 121.099 121.295 -0.196 RESID 42 (A): HA 3.750 3.750 3.871 -0.121 RESID 42 (A): C 178.838 178.838 179.450 -0.612 RESID 42 (A): CA 55.533 55.533 55.101 0.432 RESID 42 (A): CB 18.576 18.576 18.079 0.497 RESID 42 (A): H 7.571 7.571 7.855 -0.284 RESID 43 (K): N 117.308 117.308 118.136 -0.828 RESID 43 (K): HA 3.654 3.654 3.891 -0.237 RESID 43 (K): C 177.511 177.511 178.920 -1.409 RESID 43 (K): CA 60.659 60.659 59.714 0.945 RESID 43 (K): CB 32.427 32.427 32.138 0.289 RESID 43 (K): H 8.377 8.377 8.249 0.128 RESID 44 (S): N 114.066 114.066 115.250 -1.184 RESID 44 (S): HA 4.256 4.256 4.165 0.091 RESID 44 (S): C 177.894 177.894 176.607 1.287 RESID 44 (S): CA 61.764 61.764 61.394 0.370 RESID 44 (S): CB 62.722 62.722 62.553 0.169 RESID 44 (S): H 7.895 7.895 8.145 -0.250 RESID 45 (E): N 120.349 120.349 121.229 -0.880 RESID 45 (E): HA 4.107 4.107 4.042 0.065 RESID 45 (E): C 179.336 179.336 179.148 0.188 RESID 45 (E): CA 58.426 58.426 58.997 -0.571 RESID 45 (E): CB 29.348 29.348 29.326 0.022 RESID 45 (E): H 7.988 7.988 7.879 0.109 RESID 46 (L): N 122.887 122.887 122.337 0.550 RESID 46 (L): HA 3.938 3.938 4.061 -0.123 RESID 46 (L): C 177.291 177.291 178.299 -1.008 RESID 46 (L): CA 57.649 57.649 58.188 -0.539 RESID 46 (L): CB 41.616 41.616 41.659 -0.043 RESID 46 (L): H 8.286 8.286 8.317 -0.031 RESID 47 (D): N 120.418 120.418 119.881 0.537 RESID 47 (D): HA 4.760 4.760 4.490 0.270 RESID 47 (D): C 180.926 180.926 179.127 1.799 RESID 47 (D): CA 57.318 57.318 57.418 -0.100 RESID 47 (D): CB 40.029 40.029 40.252 -0.223 RESID 47 (D): H 8.553 8.553 8.425 0.128 RESID 48 (K): N 120.743 120.743 120.006 0.737 RESID 48 (K): HA 4.003 4.003 4.062 -0.059 RESID 48 (K): C 178.198 178.198 178.304 -0.106 RESID 48 (K): CA 59.181 59.181 58.869 0.312 RESID 48 (K): CB 32.704 32.704 32.592 0.112 RESID 48 (K): H 7.747 7.747 7.931 -0.184 RESID 49 (A): N 121.258 121.258 121.929 -0.671 RESID 49 (A): HA 4.156 4.156 4.213 -0.057 RESID 49 (A): C 179.386 179.386 179.198 0.188 RESID 49 (A): CA 54.472 54.472 54.550 -0.078 RESID 49 (A): CB 18.234 18.234 18.973 -0.739 RESID 49 (A): H 7.925 7.925 7.966 -0.041 RESID 50 (I): N 114.806 114.806 115.949 -1.143 RESID 50 (I): HA 4.078 4.078 4.053 0.025 RESID 50 (I): C 177.205 177.205 177.210 -0.005 RESID 50 (I): CA 59.102 59.102 61.050 -1.948 RESID 50 (I): CB 37.294 37.294 38.428 -1.134 RESID 50 (I): H 8.323 8.323 7.715 0.608 RESID 51 (G): N 109.238 109.238 109.792 -0.554 RESID 51 (G): C 173.771 173.771 173.778 -0.007 RESID 51 (G): CA 45.922 45.922 45.155 0.767 RESID 51 (G): H 8.340 8.340 8.380 -0.040 RESID 52 (R): N 115.526 115.526 116.554 -1.028 RESID 52 (R): HA 4.557 4.557 4.523 0.034 RESID 52 (R): C 172.391 172.391 173.394 -1.003 RESID 52 (R): CA 54.080 54.080 53.815 0.265 RESID 52 (R): CB 32.207 32.207 32.307 -0.100 RESID 52 (R): H 7.656 7.656 7.633 0.023 RESID 53 (N): N 115.684 115.684 120.469 -4.785 RESID 53 (N): HA 4.696 4.696 4.948 -0.252 RESID 53 (N): C 175.491 175.491 174.996 0.495 RESID 53 (N): CA 53.151 53.151 52.824 0.327 RESID 53 (N): CB 37.677 37.677 38.708 -1.031 RESID 53 (N): H 8.241 8.241 8.687 -0.446 RESID 54 (T): N 119.609 119.609 118.034 1.575 RESID 54 (T): HA 4.300 4.300 4.498 -0.198 RESID 54 (T): C 177.264 177.264 174.679 2.585 RESID 54 (T): CA 63.701 63.701 60.889 2.812 RESID 54 (T): CB 70.615 70.615 70.628 -0.013 RESID 54 (T): H 9.034 9.034 8.768 0.266 RESID 55 (N): N 120.027 120.027 118.450 1.577 RESID 55 (N): HA 4.384 4.384 4.693 -0.309 RESID 55 (N): C 175.774 175.774 175.673 0.101 RESID 55 (N): CA 54.426 54.426 52.034 2.392 RESID 55 (N): CB 38.645 38.645 38.717 -0.072 RESID 55 (N): H 9.426 9.426 8.342 1.084 RESID 56 (G): N 103.056 103.056 108.266 -5.210 RESID 56 (G): C 172.072 172.072 172.905 -0.833 RESID 56 (G): CA 46.186 46.186 46.169 0.018 RESID 56 (G): H 8.662 8.662 7.807 0.855 RESID 57 (V): N 119.999 119.999 118.575 1.424 RESID 57 (V): HA 5.129 5.129 5.293 -0.164 RESID 57 (V): C 174.971 174.971 174.887 0.084 RESID 57 (V): CA 61.021 61.021 59.692 1.329 RESID 57 (V): CB 35.171 35.171 34.643 0.528 RESID 57 (V): H 7.444 7.444 7.424 0.020 RESID 58 (I): N 116.746 116.746 121.364 -4.618 RESID 58 (I): HA 4.846 4.846 5.097 -0.251 RESID 58 (I): C 175.376 175.376 175.217 0.159 RESID 58 (I): CA 58.639 58.639 57.917 0.722 RESID 58 (I): CB 41.872 41.872 41.932 -0.060 RESID 58 (I): H 8.562 8.562 9.078 -0.515 RESID 59 (T): N 109.208 109.208 112.615 -3.407 RESID 59 (T): HA 4.632 4.632 4.663 -0.031 RESID 59 (T): C 176.431 176.431 174.816 1.615 RESID 59 (T): CA 59.899 59.899 60.188 -0.289 RESID 59 (T): CB 71.419 71.419 70.296 1.123 RESID 59 (T): H 8.682 8.682 9.059 -0.377 RESID 60 (K): N 121.442 121.442 121.694 -0.252 RESID 60 (K): HA 3.839 3.839 3.960 -0.121 RESID 60 (K): C 178.238 178.238 178.333 -0.095 RESID 60 (K): CA 60.763 60.763 60.465 0.298 RESID 60 (K): CB 32.016 32.016 32.267 -0.251 RESID 60 (K): H 9.097 9.097 8.820 0.277 RESID 61 (D): N 117.513 117.513 118.413 -0.900 RESID 61 (D): HA 4.367 4.367 4.410 -0.043 RESID 61 (D): C 179.613 179.613 179.029 0.584 RESID 61 (D): CA 57.355 57.355 57.525 -0.170 RESID 61 (D): CB 40.521 40.521 40.179 0.342 RESID 61 (D): H 8.234 8.234 8.535 -0.301 RESID 62 (E): N 121.613 121.613 120.198 1.415 RESID 62 (E): HA 3.889 3.889 4.071 -0.182 RESID 62 (E): C 178.900 178.900 178.833 0.067 RESID 62 (E): CA 59.050 59.050 59.117 -0.067 RESID 62 (E): CB 29.483 29.483 29.599 -0.116 RESID 62 (E): H 7.725 7.725 7.907 -0.182 RESID 63 (A): N 121.265 121.265 122.801 -1.536 RESID 63 (A): HA 3.884 3.884 3.966 -0.082 RESID 63 (A): C 180.712 180.712 179.770 0.942 RESID 63 (A): CA 55.102 55.102 55.697 -0.595 RESID 63 (A): CB 18.491 18.491 18.405 0.086 RESID 63 (A): H 8.500 8.500 8.403 0.097 RESID 64 (E): N 120.135 120.135 118.221 1.914 RESID 64 (E): HA 4.094 4.094 4.190 -0.096 RESID 64 (E): C 177.848 177.848 178.924 -1.076 RESID 64 (E): CA 59.757 59.757 59.421 0.336 RESID 64 (E): CB 29.113 29.113 29.633 -0.520 RESID 64 (E): H 8.412 8.412 8.392 0.020 RESID 65 (K): N 122.023 122.023 121.371 0.652 RESID 65 (K): HA 4.152 4.152 4.095 0.057 RESID 65 (K): C 179.601 179.601 179.006 0.595 RESID 65 (K): CA 60.118 60.118 59.642 0.476 RESID 65 (K): CB 32.320 32.320 32.416 -0.096 RESID 65 (K): H 7.853 7.853 8.010 -0.157 RESID 66 (L): N 118.739 118.739 119.321 -0.582 RESID 66 (L): HA 3.933 3.933 3.920 0.013 RESID 66 (L): C 177.920 177.920 179.106 -1.186 RESID 66 (L): CA 57.502 57.502 57.903 -0.401 RESID 66 (L): CB 42.380 42.380 41.616 0.764 RESID 66 (L): H 7.822 7.822 8.110 -0.288 RESID 67 (F): N 119.050 119.050 120.256 -1.206 RESID 67 (F): HA 5.195 5.195 4.295 0.900 RESID 67 (F): C 177.421 177.421 177.565 -0.144 RESID 67 (F): CA 59.933 59.933 60.788 -0.855 RESID 67 (F): CB 39.975 39.975 38.935 1.040 RESID 67 (F): H 8.075 8.075 8.473 -0.398 RESID 68 (N): N 118.041 118.041 117.402 0.639 RESID 68 (N): HA 4.249 4.249 4.362 -0.113 RESID 68 (N): C 178.777 178.777 177.569 1.208 RESID 68 (N): CA 57.058 57.058 56.538 0.520 RESID 68 (N): CB 38.491 38.491 38.594 -0.103 RESID 68 (N): H 8.505 8.505 8.566 -0.061 RESID 69 (Q): N 118.812 118.812 119.165 -0.353 RESID 69 (Q): HA 4.179 4.179 3.986 0.193 RESID 69 (Q): C 178.938 178.938 178.431 0.507 RESID 69 (Q): CA 58.889 58.889 59.147 -0.258 RESID 69 (Q): CB 28.552 28.552 28.695 -0.143 RESID 69 (Q): H 7.763 7.763 8.083 -0.320 RESID 70 (D): N 123.281 123.281 120.932 2.349 RESID 70 (D): HA 4.499 4.499 4.434 0.065 RESID 70 (D): C 180.101 180.101 178.984 1.117 RESID 70 (D): CA 57.042 57.042 57.357 -0.315 RESID 70 (D): CB 40.440 40.440 40.533 -0.094 RESID 70 (D): H 8.757 8.757 8.461 0.296 RESID 71 (V): N 125.532 125.532 120.761 4.771 RESID 71 (V): HA 3.596 3.596 3.506 0.090 RESID 71 (V): C 177.160 177.160 177.552 -0.392 RESID 71 (V): CA 68.009 68.009 66.783 1.226 RESID 71 (V): CB 31.583 31.583 31.251 0.332 RESID 71 (V): H 9.015 9.015 8.371 0.644 RESID 72 (D): N 119.221 119.221 119.975 -0.754 RESID 72 (D): HA 4.362 4.362 4.242 0.120 RESID 72 (D): C 178.561 178.561 178.177 0.384 RESID 72 (D): CA 57.323 57.323 57.306 0.017 RESID 72 (D): CB 41.083 41.083 40.081 1.002 RESID 72 (D): H 7.599 7.599 8.142 -0.543 RESID 73 (A): N 120.038 120.038 121.697 -1.659 RESID 73 (A): HA 3.999 3.999 4.025 -0.026 RESID 73 (A): C 180.491 180.491 179.546 0.945 RESID 73 (A): CA 55.086 55.086 55.051 0.035 RESID 73 (A): CB 18.522 18.522 18.196 0.326 RESID 73 (A): H 8.276 8.276 8.245 0.031 RESID 74 (A): N 123.435 123.435 121.762 1.673 RESID 74 (A): HA 4.163 4.163 3.956 0.207 RESID 74 (A): C 178.997 178.997 179.478 -0.481 RESID 74 (A): CA 54.827 54.827 54.848 -0.021 RESID 74 (A): CB 18.430 18.430 18.410 0.020 RESID 74 (A): H 7.925 7.925 7.693 0.232 RESID 75 (V): N 118.091 118.091 119.049 -0.958 RESID 75 (V): HA 3.231 3.231 3.258 -0.027 RESID 75 (V): C 178.108 178.108 177.964 0.144 RESID 75 (V): CA 67.042 67.042 66.945 0.097 RESID 75 (V): CB 31.838 31.838 31.481 0.357 RESID 75 (V): H 8.141 8.141 7.884 0.257 RESID 76 (R): N 117.779 117.779 119.356 -1.577 RESID 76 (R): HA 3.801 3.801 3.889 -0.088 RESID 76 (R): C 178.816 178.816 178.911 -0.095 RESID 76 (R): CA 59.912 59.912 59.965 -0.053 RESID 76 (R): CB 30.226 30.226 29.817 0.409 RESID 76 (R): H 8.358 8.358 8.659 -0.300 RESID 77 (G): N 105.669 105.669 107.251 -1.582 RESID 77 (G): C 176.097 176.097 175.772 0.325 RESID 77 (G): CA 46.674 46.674 46.718 -0.044 RESID 77 (G): H 7.999 7.999 8.111 -0.112 RESID 78 (I): N 122.001 122.001 122.042 -0.041 RESID 78 (I): HA 3.643 3.643 3.687 -0.044 RESID 78 (I): C 177.194 177.194 178.266 -1.072 RESID 78 (I): CA 65.222 65.222 64.719 0.503 RESID 78 (I): CB 37.962 37.962 37.876 0.087 RESID 78 (I): H 7.579 7.579 7.733 -0.154 RESID 79 (L): N 115.459 115.459 117.795 -2.336 RESID 79 (L): HA 3.760 3.760 4.020 -0.260 RESID 79 (L): C 178.673 178.673 178.115 0.558 RESID 79 (L): CA 57.217 57.217 56.949 0.268 RESID 79 (L): CB 41.444 41.444 41.623 -0.179 RESID 79 (L): H 7.929 7.929 8.031 -0.102 RESID 80 (R): N 114.830 114.830 114.610 0.220 RESID 80 (R): HA 4.256 4.256 4.313 -0.057 RESID 80 (R): C 175.076 175.076 175.792 -0.716 RESID 80 (R): CA 56.029 56.029 56.145 -0.116 RESID 80 (R): CB 30.375 30.375 30.603 -0.228 RESID 80 (R): H 7.680 7.680 7.642 0.038 RESID 81 (N): N 120.935 120.935 118.734 2.201 RESID 81 (N): HA 4.759 4.759 4.797 -0.038 RESID 81 (N): C 174.612 174.612 175.221 -0.609 RESID 81 (N): CA 52.514 52.514 52.304 0.210 RESID 81 (N): CB 39.799 39.799 40.314 -0.515 RESID 81 (N): H 7.516 7.516 7.508 0.008 RESID 82 (A): N 128.007 128.007 129.627 -1.620 RESID 82 (A): HA 4.072 4.072 4.172 -0.100 RESID 82 (A): C 178.837 178.837 178.566 0.271 RESID 82 (A): CA 54.885 54.885 54.561 0.324 RESID 82 (A): CB 18.977 18.977 18.831 0.146 RESID 82 (A): H 8.784 8.784 8.974 -0.190 RESID 83 (K): N 114.232 114.232 117.374 -3.142 RESID 83 (K): HA 4.231 4.231 4.243 -0.012 RESID 83 (K): C 177.362 177.362 178.639 -1.277 RESID 83 (K): CA 57.565 57.565 58.560 -0.995 RESID 83 (K): CB 32.803 32.803 32.979 -0.176 RESID 83 (K): H 8.075 8.075 8.261 -0.186 RESID 84 (L): N 115.899 115.899 120.338 -4.439 RESID 84 (L): HA 4.179 4.179 4.208 -0.029 RESID 84 (L): C 178.322 178.322 178.269 0.053 RESID 84 (L): CA 56.631 56.631 57.237 -0.606 RESID 84 (L): CB 42.933 42.933 42.103 0.830 RESID 84 (L): H 7.422 7.422 8.432 -1.010 RESID 85 (K): N 120.723 120.723 120.633 0.090 RESID 85 (K): CA 62.536 62.536 62.013 0.523 RESID 85 (K): CB 29.963 29.963 30.497 -0.534 RESID 85 (K): H 8.407 8.407 8.402 0.005 RESID 86 (P): HA 4.461 4.461 4.328 0.133 RESID 86 (P): C 180.075 180.075 179.205 0.870 RESID 86 (P): CA 65.844 65.844 65.824 0.020 RESID 86 (P): CB 30.807 30.807 31.133 -0.326 RESID 87 (V): N 116.002 116.002 118.698 -2.696 RESID 87 (V): HA 3.790 3.790 3.763 0.027 RESID 87 (V): C 178.477 178.477 178.284 0.193 RESID 87 (V): CA 65.433 65.433 66.297 -0.864 RESID 87 (V): CB 31.496 31.496 31.777 -0.281 RESID 87 (V): H 6.903 6.903 7.289 -0.386 RESID 88 (Y): N 123.146 123.146 121.252 1.894 RESID 88 (Y): HA 3.937 3.937 4.138 -0.201 RESID 88 (Y): C 177.346 177.346 178.195 -0.849 RESID 88 (Y): CA 63.012 63.012 61.992 1.020 RESID 88 (Y): CB 39.695 39.695 38.414 1.281 RESID 88 (Y): H 8.454 8.454 8.710 -0.256 RESID 89 (D): N 117.059 117.059 117.636 -0.577 RESID 89 (D): HA 4.308 4.308 4.361 -0.053 RESID 89 (D): C 178.136 178.136 178.456 -0.320 RESID 89 (D): CA 56.625 56.625 57.285 -0.660 RESID 89 (D): CB 40.586 40.586 40.152 0.434 RESID 89 (D): H 9.057 9.057 8.929 0.128 RESID 90 (S): N 113.398 113.398 114.109 -0.711 RESID 90 (S): HA 4.435 4.435 4.339 0.096 RESID 90 (S): C 174.464 174.464 175.019 -0.555 RESID 90 (S): CA 59.549 59.549 59.561 -0.012 RESID 90 (S): CB 64.598 64.598 63.444 1.154 RESID 90 (S): H 7.385 7.385 7.646 -0.261 RESID 91 (L): N 123.580 123.580 123.677 -0.097 RESID 91 (L): HA 4.413 4.413 4.513 -0.100 RESID 91 (L): C 176.375 176.375 176.819 -0.444 RESID 91 (L): CA 55.070 55.070 54.008 1.062 RESID 91 (L): CB 42.810 42.810 43.130 -0.320 RESID 91 (L): H 7.477 7.477 7.358 0.119 RESID 92 (D): N 116.218 116.218 122.039 -5.821 RESID 92 (D): HA 4.566 4.566 4.482 0.084 RESID 92 (D): C 175.360 175.360 176.722 -1.362 RESID 92 (D): CA 52.587 52.587 53.968 -1.381 RESID 92 (D): CB 42.840 42.840 42.152 0.688 RESID 92 (D): H 7.440 7.440 8.461 -1.021 RESID 93 (A): N 119.801 119.801 122.084 -2.283 RESID 93 (A): HA 3.740 3.740 4.046 -0.306 RESID 93 (A): C 179.894 179.894 179.753 0.141 RESID 93 (A): CA 56.229 56.229 54.816 1.413 RESID 93 (A): CB 19.309 19.309 18.860 0.449 RESID 93 (A): H 8.682 8.682 8.540 0.142 RESID 94 (V): N 118.735 118.735 118.199 0.536 RESID 94 (V): HA 3.028 3.028 3.235 -0.207 RESID 94 (V): C 177.116 177.116 177.857 -0.741 RESID 94 (V): CA 65.718 65.718 65.785 -0.067 RESID 94 (V): CB 30.940 30.940 31.142 -0.202 RESID 94 (V): H 7.580 7.580 7.587 -0.007 RESID 95 (R): N 119.108 119.108 118.652 0.456 RESID 95 (R): HA 3.280 3.280 3.645 -0.365 RESID 95 (R): C 178.366 178.366 178.746 -0.380 RESID 95 (R): CA 60.414 60.414 59.409 1.005 RESID 95 (R): CB 30.423 30.423 29.996 0.427 RESID 95 (R): H 7.729 7.729 8.108 -0.379 RESID 96 (R): N 118.307 118.307 119.593 -1.286 RESID 96 (R): HA 3.654 3.654 3.994 -0.340 RESID 96 (R): C 177.841 177.841 178.403 -0.562 RESID 96 (R): CA 60.658 60.658 59.406 1.252 RESID 96 (R): CB 30.511 30.511 29.698 0.812 RESID 96 (R): H 8.638 8.638 8.402 0.236 RESID 97 (A): N 120.196 120.196 121.298 -1.102 RESID 97 (A): HA 3.987 3.987 4.012 -0.025 RESID 97 (A): C 178.768 178.768 178.962 -0.194 RESID 97 (A): CA 55.234 55.234 55.067 0.167 RESID 97 (A): CB 18.254 18.254 18.251 0.003 RESID 97 (A): H 7.019 7.019 7.448 -0.429 RESID 98 (A): N 119.143 119.143 121.067 -1.924 RESID 98 (A): HA 3.572 3.572 3.776 -0.204 RESID 98 (A): C 177.328 177.328 179.141 -1.813 RESID 98 (A): CA 55.437 55.437 54.511 0.926 RESID 98 (A): CB 15.893 15.893 17.529 -1.636 RESID 98 (A): H 7.097 7.097 7.208 -0.111 RESID 99 (A): N 119.971 119.971 121.677 -1.706 RESID 99 (A): HA 3.596 3.596 4.015 -0.419 RESID 99 (A): C 178.026 178.026 179.729 -1.703 RESID 99 (A): CA 55.384 55.384 55.081 0.302 RESID 99 (A): CB 18.417 18.417 18.624 -0.207 RESID 99 (A): H 7.665 7.665 7.686 -0.021 RESID 100 (I): N 116.372 116.372 117.803 -1.431 RESID 100 (I): HA 3.332 3.332 3.560 -0.228 RESID 100 (I): C 177.103 177.103 177.912 -0.809 RESID 100 (I): CA 64.658 64.658 65.361 -0.702 RESID 100 (I): CB 37.011 37.011 37.664 -0.653 RESID 100 (I): H 8.110 8.110 8.331 -0.221 RESID 101 (N): N 116.550 116.550 118.977 -2.427 RESID 101 (N): HA 3.887 3.887 4.568 -0.681 RESID 101 (N): C 177.350 177.350 177.068 0.282 RESID 101 (N): CA 57.096 57.096 55.765 1.331 RESID 101 (N): CB 38.922 38.922 38.543 0.379 RESID 101 (N): H 8.098 8.098 7.832 0.266 RESID 102 (M): N 114.177 114.177 115.642 -1.465 RESID 102 (M): HA 3.746 3.746 4.096 -0.350 RESID 102 (M): C 177.507 177.507 176.594 0.913 RESID 102 (M): CA 60.473 60.473 56.316 4.157 RESID 102 (M): CB 33.218 33.218 31.979 1.239 RESID 102 (M): H 7.647 7.647 7.924 -0.277 RESID 103 (V): N 107.836 107.836 115.257 -7.421 RESID 103 (V): HA 4.198 4.198 3.985 0.213 RESID 103 (V): C 175.893 175.893 176.175 -0.282 RESID 103 (V): CA 60.939 60.939 62.176 -1.237 RESID 103 (V): CB 31.098 31.098 32.978 -1.880 RESID 103 (V): H 7.332 7.332 7.225 0.107 RESID 104 (F): N 125.985 125.985 124.004 1.981 RESID 104 (F): HA 4.107 4.107 4.212 -0.105 RESID 104 (F): C 176.884 176.884 174.773 2.111 RESID 104 (F): CA 60.915 60.915 59.647 1.268 RESID 104 (F): CB 39.768 39.768 38.532 1.236 RESID 104 (F): H 7.978 7.978 7.958 0.020 RESID 105 (Q): N 120.302 120.302 120.016 0.286 RESID 105 (Q): HA 3.510 3.510 3.746 -0.236 RESID 105 (Q): C 174.976 174.976 174.702 0.274 RESID 105 (Q): CA 57.730 57.730 56.434 1.296 RESID 105 (Q): CB 27.304 27.304 25.714 1.590 RESID 105 (Q): H 8.448 8.448 8.315 0.133 RESID 106 (M): N 117.189 117.189 119.736 -2.547 RESID 106 (M): HA 4.184 4.184 4.414 -0.230 RESID 106 (M): C 176.961 176.961 176.197 0.764 RESID 106 (M): CA 54.873 54.873 55.162 -0.289 RESID 106 (M): CB 30.057 30.057 33.044 -2.987 RESID 106 (M): H 8.987 8.987 7.412 1.575 RESID 107 (G): N 107.787 107.787 112.337 -4.550 RESID 107 (G): C 174.999 174.999 174.687 0.312 RESID 107 (G): CA 46.219 46.219 44.417 1.802 RESID 107 (G): H 7.777 7.777 8.133 -0.356 RESID 108 (E): N 123.604 123.604 119.809 3.795 RESID 108 (E): HA 3.984 3.984 4.103 -0.119 RESID 108 (E): C 179.574 179.574 178.828 0.746 RESID 108 (E): CA 59.944 59.944 59.762 0.182 RESID 108 (E): CB 29.939 29.939 29.838 0.101 RESID 108 (E): H 8.779 8.779 8.765 0.014 RESID 109 (T): N 111.822 111.822 115.690 -3.868 RESID 109 (T): HA 4.176 4.176 4.169 0.007 RESID 109 (T): C 178.459 178.459 176.700 1.759 RESID 109 (T): CA 65.535 65.535 67.660 -2.125 RESID 109 (T): CB 67.945 67.945 68.314 -0.369 RESID 109 (T): H 8.576 8.576 8.351 0.225 RESID 110 (G): N 115.113 115.113 110.030 5.083 RESID 110 (G): C 175.653 175.653 176.075 -0.422 RESID 110 (G): CA 47.217 47.217 46.820 0.397 RESID 110 (G): H 8.521 8.521 8.408 0.113 RESID 111 (V): N 120.852 120.852 123.121 -2.269 RESID 111 (V): HA 3.521 3.521 3.624 -0.103 RESID 111 (V): C 179.689 179.689 178.008 1.681 RESID 111 (V): CA 67.054 67.054 66.133 0.921 RESID 111 (V): CB 31.832 31.832 31.784 0.048 RESID 111 (V): H 8.048 8.048 7.533 0.515 RESID 112 (A): N 124.525 124.525 122.018 2.507 RESID 112 (A): HA 4.142 4.142 4.029 0.113 RESID 112 (A): C 179.412 179.412 179.431 -0.019 RESID 112 (A): CA 55.423 55.423 54.955 0.469 RESID 112 (A): CB 18.258 18.258 18.202 0.056 RESID 112 (A): H 8.255 8.255 8.199 0.056 RESID 113 (A): N 120.490 120.490 121.986 -1.496 RESID 113 (A): HA 4.182 4.182 4.097 0.085 RESID 113 (A): C 179.965 179.965 179.859 0.106 RESID 113 (A): CA 54.970 54.970 54.813 0.157 RESID 113 (A): CB 18.063 18.063 18.549 -0.486 RESID 113 (A): H 7.861 7.861 8.198 -0.337 RESID 114 (F): N 120.157 120.157 119.703 0.454 RESID 114 (F): HA 4.057 4.057 4.307 -0.250 RESID 114 (F): C 177.765 177.765 177.862 -0.097 RESID 114 (F): CA 59.933 59.933 60.126 -0.193 RESID 114 (F): CB 39.124 39.124 38.992 0.132 RESID 114 (F): H 8.126 8.126 8.442 -0.316 RESID 115 (T): N 114.478 114.478 115.211 -0.733 RESID 115 (T): HA 3.470 3.470 3.847 -0.377 RESID 115 (T): C 176.924 176.924 176.692 0.232 RESID 115 (T): CA 67.000 67.000 66.808 0.191 RESID 115 (T): CB 68.320 68.320 68.356 -0.036 RESID 115 (T): H 8.504 8.504 8.399 0.105 RESID 116 (N): N 119.632 119.632 118.504 1.128 RESID 116 (N): HA 4.500 4.500 4.609 -0.109 RESID 116 (N): C 176.009 176.009 175.974 0.035 RESID 116 (N): CA 57.243 57.243 55.164 2.079 RESID 116 (N): CB 38.600 38.600 38.356 0.244 RESID 116 (N): H 8.337 8.337 7.814 0.523 RESID 117 (S): N 112.765 112.765 113.234 -0.469 RESID 117 (S): HA 4.590 4.590 4.506 0.084 RESID 117 (S): C 174.808 174.808 174.919 -0.111 RESID 117 (S): CA 59.470 59.470 58.727 0.743 RESID 117 (S): CB 64.474 64.474 64.339 0.135 RESID 117 (S): H 7.424 7.424 7.595 -0.171 RESID 118 (L): N 122.210 122.210 123.830 -1.620 RESID 118 (L): CB 39.650 39.650 39.205 0.445 RESID 118 (L): H 7.195 7.195 7.006 0.189 RESID 119 (P): HA 4.282 4.282 4.175 0.107 RESID 119 (P): C 179.207 179.207 178.616 0.591 RESID 119 (P): CA 66.239 66.239 65.940 0.299 RESID 119 (P): CB 30.970 30.970 31.385 -0.415 RESID 120 (M): N 112.465 112.465 115.623 -3.158 RESID 120 (M): HA 4.005 4.005 4.208 -0.203 RESID 120 (M): C 178.137 178.137 178.383 -0.246 RESID 120 (M): CA 58.747 58.747 57.411 1.336 RESID 120 (M): CB 32.510 32.510 31.451 1.060 RESID 120 (M): H 7.126 7.126 7.799 -0.673 RESID 121 (L): N 118.534 118.534 120.290 -1.756 RESID 121 (L): HA 3.841 3.841 3.903 -0.062 RESID 121 (L): C 180.140 180.140 179.757 0.383 RESID 121 (L): CA 57.379 57.379 58.037 -0.658 RESID 121 (L): CB 42.137 42.137 41.204 0.933 RESID 121 (L): H 7.695 7.695 8.083 -0.388 RESID 122 (Q): N 119.537 119.537 119.093 0.444 RESID 122 (Q): HA 3.862 3.862 4.022 -0.160 RESID 122 (Q): C 176.722 176.722 177.746 -1.024 RESID 122 (Q): CA 58.840 58.840 58.212 0.628 RESID 122 (Q): CB 28.791 28.791 28.755 0.036 RESID 122 (Q): H 8.845 8.845 8.357 0.488 RESID 123 (Q): N 113.333 113.333 115.610 -2.277 RESID 123 (Q): HA 4.154 4.154 4.199 -0.045 RESID 123 (Q): C 174.075 174.075 175.070 -0.995 RESID 123 (Q): CA 55.009 55.009 55.540 -0.531 RESID 123 (Q): CB 29.733 29.733 28.901 0.833 RESID 123 (Q): H 6.862 6.862 7.370 -0.508 RESID 124 (K): N 114.431 114.431 114.545 -0.114 RESID 124 (K): HA 4.455 4.455 2.264 2.192 RESID 124 (K): C 174.727 174.727 175.129 -0.402 RESID 124 (K): CA 56.449 56.449 56.400 0.049 RESID 124 (K): CB 28.383 28.383 28.821 -0.438 RESID 124 (K): H 7.238 7.238 7.371 -0.133 RESID 125 (R): N 119.411 119.411 118.721 0.690 RESID 125 (R): HA 4.260 4.260 4.178 0.082 RESID 125 (R): C 177.251 177.251 176.351 0.900 RESID 125 (R): CA 53.573 53.573 54.556 -0.983 RESID 125 (R): CB 28.211 28.211 28.604 -0.393 RESID 125 (R): H 7.651 7.651 7.838 -0.187 RESID 126 (W): N 119.823 119.823 123.550 -3.727 RESID 126 (W): HA 4.322 4.322 4.257 0.065 RESID 126 (W): C 178.830 178.830 177.724 1.106 RESID 126 (W): CA 58.824 58.824 60.452 -1.628 RESID 126 (W): CB 31.461 31.461 29.304 2.157 RESID 126 (W): H 6.865 6.865 7.446 -0.581 RESID 127 (D): N 116.894 116.894 117.651 -0.757 RESID 127 (D): HA 4.400 4.400 4.406 -0.006 RESID 127 (D): C 178.748 178.748 178.528 0.220 RESID 127 (D): CA 57.685 57.685 57.992 -0.307 RESID 127 (D): CB 40.047 40.047 39.880 0.167 RESID 127 (D): H 8.598 8.598 8.865 -0.267 RESID 128 (E): N 120.788 120.788 120.293 0.495 RESID 128 (E): HA 3.974 3.974 4.023 -0.049 RESID 128 (E): C 180.057 180.057 178.243 1.814 RESID 128 (E): CA 59.526 59.526 59.067 0.459 RESID 128 (E): CB 29.871 29.871 28.780 1.091 RESID 128 (E): H 8.191 8.191 8.386 -0.195 RESID 129 (A): N 122.103 122.103 122.321 -0.218 RESID 129 (A): HA 3.970 3.970 3.910 0.060 RESID 129 (A): C 178.495 178.495 179.324 -0.829 RESID 129 (A): CA 55.043 55.043 55.251 -0.208 RESID 129 (A): CB 17.771 17.771 18.206 -0.435 RESID 129 (A): H 8.587 8.587 8.572 0.015 RESID 130 (A): N 119.336 119.336 121.257 -1.921 RESID 130 (A): HA 4.043 4.043 3.968 0.075 RESID 130 (A): C 179.804 179.804 179.604 0.200 RESID 130 (A): CA 55.818 55.818 55.194 0.624 RESID 130 (A): CB 18.896 18.896 18.481 0.415 RESID 130 (A): H 8.235 8.235 8.080 0.155 RESID 131 (V): N 118.685 118.685 119.012 -0.327 RESID 131 (V): HA 3.579 3.579 3.403 0.176 RESID 131 (V): C 178.078 178.078 178.144 -0.066 RESID 131 (V): CA 66.319 66.319 66.895 -0.576 RESID 131 (V): CB 32.135 32.135 31.411 0.724 RESID 131 (V): H 7.697 7.697 8.258 -0.561 RESID 132 (N): N 118.648 118.648 118.719 -0.071 RESID 132 (N): HA 4.261 4.261 4.434 -0.173 RESID 132 (N): C 178.965 178.965 178.155 0.810 RESID 132 (N): CA 57.172 57.172 56.269 0.903 RESID 132 (N): CB 39.798 39.798 38.006 1.792 RESID 132 (N): H 7.569 7.569 8.149 -0.580 RESID 133 (L): N 120.750 120.750 120.558 0.192 RESID 133 (L): HA 4.226 4.226 4.333 -0.107 RESID 133 (L): C 179.956 179.956 179.686 0.270 RESID 133 (L): CA 58.077 58.077 57.796 0.281 RESID 133 (L): CB 44.013 44.013 42.013 2.000 RESID 133 (L): H 8.903 8.903 8.079 0.824 RESID 134 (A): N 121.339 121.339 121.576 -0.237 RESID 134 (A): HA 3.652 3.652 3.645 0.007 RESID 134 (A): C 176.582 176.582 178.582 -2.000 RESID 134 (A): CA 53.195 53.195 54.489 -1.294 RESID 134 (A): CB 17.536 17.536 18.273 -0.737 RESID 134 (A): H 7.681 7.681 8.041 -0.360 RESID 135 (K): N 116.197 116.197 115.458 0.739 RESID 135 (K): HA 4.370 4.370 4.352 0.018 RESID 135 (K): C 176.573 176.573 176.553 0.020 RESID 135 (K): CA 55.564 55.564 55.488 0.076 RESID 135 (K): CB 32.696 32.696 32.246 0.450 RESID 135 (K): H 7.168 7.168 7.933 -0.765 RESID 136 (S): N 115.115 115.115 115.915 -0.800 RESID 136 (S): HA 4.503 4.503 4.628 -0.125 RESID 136 (S): C 174.968 174.968 175.559 -0.591 RESID 136 (S): CA 58.565 58.565 57.797 0.768 RESID 136 (S): CB 66.690 66.690 64.761 1.929 RESID 136 (S): H 7.546 7.546 7.843 -0.297 RESID 137 (R): N 122.827 122.827 123.595 -0.768 RESID 137 (R): HA 4.197 4.197 4.154 0.043 RESID 137 (R): C 178.570 178.570 177.906 0.664 RESID 137 (R): CA 59.338 59.338 60.280 -0.942 RESID 137 (R): CB 29.792 29.792 30.311 -0.519 RESID 137 (R): H 8.786 8.786 9.000 -0.214 RESID 138 (W): N 119.297 119.297 121.209 -1.912 RESID 138 (W): HA 4.078 4.078 4.440 -0.362 RESID 138 (W): C 176.101 176.101 177.616 -1.515 RESID 138 (W): CA 61.807 61.807 59.437 2.370 RESID 138 (W): CB 28.775 28.775 28.965 -0.191 RESID 138 (W): H 8.256 8.256 8.329 -0.073 RESID 139 (Y): N 117.950 117.950 120.177 -2.227 RESID 139 (Y): HA 3.116 3.116 3.805 -0.689 RESID 139 (Y): C 175.615 175.615 177.586 -1.971 RESID 139 (Y): CA 60.801 60.801 61.642 -0.841 RESID 139 (Y): CB 38.816 38.816 38.379 0.437 RESID 139 (Y): H 7.786 7.786 7.750 0.036 RESID 140 (N): N 111.511 111.511 116.660 -5.149 RESID 140 (N): HA 4.251 4.251 4.408 -0.157 RESID 140 (N): C 176.804 176.804 177.345 -0.541 RESID 140 (N): CA 55.359 55.359 55.422 -0.063 RESID 140 (N): CB 39.590 39.590 38.000 1.590 RESID 140 (N): H 7.115 7.115 7.680 -0.565 RESID 141 (Q): N 117.466 117.466 117.766 -0.300 RESID 141 (Q): HA 4.113 4.113 4.113 -0.000 RESID 141 (Q): CA 57.729 57.729 58.270 -0.541 RESID 141 (Q): CB 29.647 29.647 29.802 -0.155 RESID 141 (Q): H 7.855 7.855 8.003 -0.148 RESID 142 (T): N 110.630 110.630 109.252 1.378 RESID 142 (T): CA 56.326 56.326 59.139 -2.813 RESID 142 (T): CB 69.490 69.490 69.161 0.329 RESID 142 (T): H 6.964 6.964 7.479 -0.515 RESID 143 (P): HA 3.661 3.661 3.533 0.128 RESID 143 (P): C 178.494 178.494 177.502 0.992 RESID 143 (P): CA 65.612 65.612 64.656 0.956 RESID 143 (P): CB 31.872 31.872 31.643 0.229 RESID 144 (N): N 116.334 116.334 115.661 0.673 RESID 144 (N): HA 4.315 4.315 4.330 -0.015 RESID 144 (N): C 177.341 177.341 177.169 0.172 RESID 144 (N): CA 56.668 56.668 56.235 0.433 RESID 144 (N): CB 37.666 37.666 37.693 -0.027 RESID 144 (N): H 7.971 7.971 8.474 -0.503 RESID 145 (R): N 121.642 121.642 120.992 0.650 RESID 145 (R): HA 3.930 3.930 4.019 -0.089 RESID 145 (R): C 177.087 177.087 178.168 -1.081 RESID 145 (R): CA 58.135 58.135 59.287 -1.152 RESID 145 (R): CB 31.455 31.455 30.241 1.214 RESID 145 (R): H 7.750 7.750 8.240 -0.490 RESID 146 (A): N 119.316 119.316 121.187 -1.871 RESID 146 (A): HA 3.858 3.858 4.334 -0.476 RESID 146 (A): C 179.664 179.664 178.956 0.708 RESID 146 (A): CA 55.541 55.541 55.252 0.289 RESID 146 (A): CB 20.015 20.015 18.207 1.808 RESID 146 (A): H 8.429 8.429 8.331 0.098 RESID 147 (K): N 116.714 116.714 119.245 -2.531 RESID 147 (K): HA 4.041 4.041 4.107 -0.066 RESID 147 (K): C 179.974 179.974 178.991 0.983 RESID 147 (K): CA 60.729 60.729 59.857 0.872 RESID 147 (K): CB 32.788 32.788 32.364 0.424 RESID 147 (K): H 8.253 8.253 7.926 0.327 RESID 148 (R): N 119.234 119.234 118.835 0.399 RESID 148 (R): HA 3.833 3.833 3.940 -0.107 RESID 148 (R): C 180.146 180.146 178.987 1.159 RESID 148 (R): CA 60.793 60.793 59.383 1.410 RESID 148 (R): CB 30.238 30.238 30.076 0.162 RESID 148 (R): H 7.279 7.279 7.887 -0.608 RESID 149 (V): N 125.307 125.307 120.537 4.770 RESID 149 (V): HA 3.457 3.457 3.783 -0.326 RESID 149 (V): C 178.460 178.460 178.300 0.160 RESID 149 (V): CA 68.168 68.168 66.621 1.547 RESID 149 (V): CB 32.455 32.455 31.996 0.459 RESID 149 (V): H 8.816 8.816 7.792 1.024 RESID 150 (I): N 121.097 121.097 120.952 0.145 RESID 150 (I): HA 3.886 3.886 3.910 -0.024 RESID 150 (I): C 178.378 178.378 178.157 0.221 RESID 150 (I): CA 67.368 67.368 65.870 1.498 RESID 150 (I): CB 37.699 37.699 37.873 -0.174 RESID 150 (I): H 9.547 9.547 8.923 0.624 RESID 151 (T): N 117.959 117.959 116.802 1.157 RESID 151 (T): HA 3.933 3.933 4.036 -0.103 RESID 151 (T): C 176.283 176.283 176.565 -0.282 RESID 151 (T): CA 67.403 67.403 67.650 -0.247 RESID 151 (T): CB 68.172 68.172 68.358 -0.186 RESID 151 (T): H 8.444 8.444 8.536 -0.092 RESID 152 (T): N 122.010 122.010 119.771 2.239 RESID 152 (T): HA 3.944 3.944 4.197 -0.253 RESID 152 (T): C 176.671 176.671 176.298 0.373 RESID 152 (T): CA 67.498 67.498 66.873 0.625 RESID 152 (T): H 7.964 7.964 7.780 0.184 RESID 153 (F): N 120.387 120.387 121.383 -0.996 RESID 153 (F): HA 3.953 3.953 4.125 -0.172 RESID 153 (F): C 178.321 178.321 177.411 0.910 RESID 153 (F): CA 62.709 62.709 61.273 1.436 RESID 153 (F): CB 39.340 39.340 38.422 0.918 RESID 153 (F): H 8.375 8.375 8.263 0.112 RESID 154 (R): N 118.015 118.015 119.563 -1.548 RESID 154 (R): HA 4.070 4.070 4.182 -0.112 RESID 154 (R): C 178.076 178.076 178.507 -0.431 RESID 154 (R): CA 60.362 60.362 59.939 0.423 RESID 154 (R): CB 31.546 31.546 30.582 0.964 RESID 154 (R): H 8.795 8.795 8.428 0.367 RESID 155 (T): N 104.622 104.622 108.827 -4.205 RESID 155 (T): HA 4.252 4.252 4.302 -0.050 RESID 155 (T): C 176.765 176.765 175.759 1.006 RESID 155 (T): CA 62.470 62.470 62.126 0.344 RESID 155 (T): CB 71.330 71.330 69.924 1.406 RESID 155 (T): H 8.169 8.169 7.913 0.256 RESID 156 (G): N 111.689 111.689 112.338 -0.649 RESID 156 (G): C 172.933 172.933 174.180 -1.247 RESID 156 (G): CA 46.167 46.167 45.932 0.235 RESID 156 (G): H 8.491 8.491 8.026 0.465 RESID 157 (T): N 108.301 108.301 110.546 -2.245 RESID 157 (T): HA 4.637 4.637 4.379 0.258 RESID 157 (T): C 174.086 174.086 173.034 1.052 RESID 157 (T): CA 58.748 58.748 59.391 -0.643 RESID 157 (T): CB 72.418 72.418 71.529 0.889 RESID 157 (T): H 7.603 7.603 7.261 0.342 RESID 158 (W): N 118.038 118.038 119.716 -1.678 RESID 158 (W): HA 5.064 5.064 4.937 0.127 RESID 158 (W): C 177.922 177.922 176.868 1.054 RESID 158 (W): CA 56.346 56.346 56.468 -0.122 RESID 158 (W): CB 29.779 29.779 29.366 0.413 RESID 158 (W): H 8.602 8.602 8.606 -0.004 RESID 159 (D): N 119.620 119.620 122.140 -2.520 RESID 159 (D): HA 4.193 4.193 4.459 -0.266 RESID 159 (D): C 177.407 177.407 178.095 -0.688 RESID 159 (D): CA 58.779 58.779 57.615 1.164 RESID 159 (D): CB 40.674 40.674 40.249 0.425 RESID 159 (D): H 7.909 7.909 7.839 0.070 RESID 160 (A): N 119.985 119.985 121.163 -1.178 RESID 160 (A): HA 4.201 4.201 4.178 0.023 RESID 160 (A): C 177.362 177.362 177.928 -0.566 RESID 160 (A): CA 53.729 53.729 53.656 0.073 RESID 160 (A): CB 18.618 18.618 18.526 0.092 RESID 160 (A): H 9.187 9.187 8.339 0.848 RESID 161 (Y): N 113.735 113.735 113.339 0.396 RESID 161 (Y): HA 4.247 4.247 4.641 -0.394 RESID 161 (Y): C 175.125 175.125 177.428 -2.303 RESID 161 (Y): CA 58.909 58.909 58.236 0.673 RESID 161 (Y): CB 39.856 39.856 39.417 0.439 RESID 161 (Y): H 8.061 8.061 8.012 0.049 RESID 162 (K): N 119.491 119.491 120.353 -0.862 RESID 162 (K): HA 4.149 4.149 4.232 -0.083 RESID 162 (K): C 176.030 176.030 177.877 -1.847 RESID 162 (K): CA 57.458 57.458 58.396 -0.938 RESID 162 (K): CB 29.128 29.128 32.207 -3.079 RESID 162 (K): H 7.262 7.262 7.668 -0.406 RESID 163 (N): N 117.131 117.131 115.963 1.168 RESID 163 (N): HA 4.590 4.590 4.681 -0.091 RESID 163 (N): C 173.691 173.691 175.324 -1.633 RESID 163 (N): CA 53.884 53.884 53.505 0.379 RESID 163 (N): CB 38.142 38.142 39.061 -0.919 RESID 163 (N): H 8.457 8.457 8.406 0.051 N HA C CA CB H RESID 3 (I): -3.086 0.190 -2.340 -1.352 0.261 0.312 RESID 4 (F): 3.199 -0.163 -0.985 -1.270 -0.220 -0.704 RESID 5 (E): -1.279 -0.127 -0.706 -0.519 0.949 -0.707 RESID 6 (M): -2.373 -0.480 -0.967 -0.264 1.897 -0.443 RESID 7 (L): -1.764 0.002 -0.203 0.159 0.601 -0.254 RESID 8 (R): 0.675 -0.287 1.256 1.920 0.272 0.036 RESID 9 (I): 2.273 -0.208 0.576 0.486 0.198 -0.337 RESID 10 (D): 0.360 -0.214 -0.121 1.391 0.737 0.005 RESID 11 (E): -0.248 0.080 0.706 0.175 -0.103 0.580 RESID 12 (G): 1.405 ----- -1.880 -0.298 ----- -0.387 RESID 13 (L): -3.912 -0.575 0.450 0.052 -0.763 -0.455 RESID 14 (R): 1.640 0.030 0.076 -0.616 0.387 -0.013 RESID 15 (L): 1.785 -0.043 -2.239 -0.299 -2.536 0.173 RESID 16 (K): -4.305 0.096 -0.679 -0.328 0.733 -0.194 RESID 17 (I): -5.405 -0.179 -1.661 0.482 1.109 -0.701 RESID 18 (Y): 2.046 -0.037 -0.824 0.315 0.607 0.254 RESID 19 (K): 1.670 -0.015 -0.395 0.105 0.352 -0.151 RESID 20 (D): 1.188 -0.160 -0.201 -0.389 -0.658 -0.293 RESID 21 (T): 0.754 -0.079 0.103 0.157 -0.056 -0.612 RESID 22 (E): 0.251 -0.059 -0.759 0.709 0.621 -0.047 RESID 23 (G): -0.002 ----- -0.522 -0.077 ----- 0.038 RESID 24 (Y): 1.072 0.367 1.754 -1.214 -0.773 0.056 RESID 25 (Y): -0.799 0.052 -0.881 -0.209 2.018 -0.197 RESID 26 (T): 2.599 0.147 7.663 -0.247 0.047 0.304 RESID 27 (I): -0.194 0.034 -2.196 0.713 1.152 0.310 RESID 28 (G): -0.636 ----- 0.574 -0.080 ----- -0.248 RESID 29 (I): 8.197 0.411 0.052 -1.565 -0.861 1.489 RESID 30 (G): -4.312 ----- -1.136 1.125 ----- -0.272 RESID 31 (H): -4.293 -0.315 -1.014 2.081 -2.192 -0.107 RESID 32 (L): 3.588 0.117 0.764 0.418 -0.256 -0.205 RESID 33 (L): -0.639 0.096 -0.982 -0.220 0.370 0.298 RESID 34 (T): 0.481 0.098 -0.634 -1.076 -3.967 -0.105 RESID 35 (K): 2.473 0.273 -0.044 0.449 0.103 0.277 RESID 36 (S): 1.716 ----- ----- 0.711 0.279 0.856 RESID 37 (P): ----- 0.256 0.377 0.285 -1.288 ----- RESID 38 (S): 0.214 0.134 -0.906 -0.191 0.029 0.440 RESID 39 (L): 2.302 0.007 0.874 0.116 -0.362 0.125 RESID 40 (N): -0.673 -0.077 0.792 0.363 0.093 0.036 RESID 41 (A): 0.989 0.199 0.943 -0.059 -0.481 0.118 RESID 42 (A): -0.196 -0.121 -0.612 0.432 0.497 -0.284 RESID 43 (K): -0.828 -0.237 -1.409 0.945 0.289 0.128 RESID 44 (S): -1.184 0.091 1.287 0.370 0.169 -0.250 RESID 45 (E): -0.880 0.065 0.188 -0.571 0.022 0.109 RESID 46 (L): 0.550 -0.123 -1.008 -0.539 -0.043 -0.031 RESID 47 (D): 0.537 0.270 1.799 -0.100 -0.223 0.128 RESID 48 (K): 0.737 -0.059 -0.106 0.312 0.112 -0.184 RESID 49 (A): -0.671 -0.057 0.188 -0.078 -0.739 -0.041 RESID 50 (I): -1.143 0.025 -0.005 -1.948 -1.134 0.608 RESID 51 (G): -0.554 ----- -0.007 0.767 ----- -0.040 RESID 52 (R): -1.028 0.034 -1.003 0.265 -0.100 0.023 RESID 53 (N): -4.785 -0.252 0.495 0.327 -1.031 -0.446 RESID 54 (T): 1.575 -0.198 2.585 2.812 -0.013 0.266 RESID 55 (N): 1.577 -0.309 0.101 2.392 -0.072 1.084 RESID 56 (G): -5.210 ----- -0.833 0.018 ----- 0.855 RESID 57 (V): 1.424 -0.164 0.084 1.329 0.528 0.020 RESID 58 (I): -4.618 -0.251 0.159 0.722 -0.060 -0.515 RESID 59 (T): -3.407 -0.031 1.615 -0.289 1.123 -0.377 RESID 60 (K): -0.252 -0.121 -0.095 0.298 -0.251 0.277 RESID 61 (D): -0.900 -0.043 0.584 -0.170 0.342 -0.301 RESID 62 (E): 1.415 -0.182 0.067 -0.067 -0.116 -0.182 RESID 63 (A): -1.536 -0.082 0.942 -0.595 0.086 0.097 RESID 64 (E): 1.914 -0.096 -1.076 0.336 -0.520 0.020 RESID 65 (K): 0.652 0.057 0.595 0.476 -0.096 -0.157 RESID 66 (L): -0.582 0.013 -1.186 -0.401 0.764 -0.288 RESID 67 (F): -1.206 0.900 -0.144 -0.855 1.040 -0.398 RESID 68 (N): 0.639 -0.113 1.208 0.520 -0.103 -0.061 RESID 69 (Q): -0.353 0.193 0.507 -0.258 -0.143 -0.320 RESID 70 (D): 2.349 0.065 1.117 -0.315 -0.094 0.296 RESID 71 (V): 4.771 0.090 -0.392 1.226 0.332 0.644 RESID 72 (D): -0.754 0.120 0.384 0.017 1.002 -0.543 RESID 73 (A): -1.659 -0.026 0.945 0.035 0.326 0.031 RESID 74 (A): 1.673 0.207 -0.481 -0.021 0.020 0.232 RESID 75 (V): -0.958 -0.027 0.144 0.097 0.357 0.257 RESID 76 (R): -1.577 -0.088 -0.095 -0.053 0.409 -0.300 RESID 77 (G): -1.582 ----- 0.325 -0.044 ----- -0.112 RESID 78 (I): -0.041 -0.044 -1.072 0.503 0.087 -0.154 RESID 79 (L): -2.336 -0.260 0.558 0.268 -0.179 -0.102 RESID 80 (R): 0.220 -0.057 -0.716 -0.116 -0.228 0.038 RESID 81 (N): 2.201 -0.038 -0.609 0.210 -0.515 0.008 RESID 82 (A): -1.620 -0.100 0.271 0.324 0.146 -0.190 RESID 83 (K): -3.142 -0.012 -1.277 -0.995 -0.176 -0.186 RESID 84 (L): -4.439 -0.029 0.053 -0.606 0.830 -1.010 RESID 85 (K): 0.090 ----- ----- 0.523 -0.534 0.005 RESID 86 (P): ----- 0.133 0.870 0.020 -0.326 ----- RESID 87 (V): -2.696 0.027 0.193 -0.864 -0.281 -0.386 RESID 88 (Y): 1.894 -0.201 -0.849 1.020 1.281 -0.256 RESID 89 (D): -0.577 -0.053 -0.320 -0.660 0.434 0.128 RESID 90 (S): -0.711 0.096 -0.555 -0.012 1.154 -0.261 RESID 91 (L): -0.097 -0.100 -0.444 1.062 -0.320 0.119 RESID 92 (D): -5.821 0.084 -1.362 -1.381 0.688 -1.021 RESID 93 (A): -2.283 -0.306 0.141 1.413 0.449 0.142 RESID 94 (V): 0.536 -0.207 -0.741 -0.067 -0.202 -0.007 RESID 95 (R): 0.456 -0.365 -0.380 1.005 0.427 -0.379 RESID 96 (R): -1.286 -0.340 -0.562 1.252 0.812 0.236 RESID 97 (A): -1.102 -0.025 -0.194 0.167 0.003 -0.429 RESID 98 (A): -1.924 -0.204 -1.813 0.926 -1.636 -0.111 RESID 99 (A): -1.706 -0.419 -1.703 0.302 -0.207 -0.021 RESID 100 (I): -1.431 -0.228 -0.809 -0.702 -0.653 -0.221 RESID 101 (N): -2.427 -0.681 0.282 1.331 0.379 0.266 RESID 102 (M): -1.465 -0.350 0.913 4.157 1.239 -0.277 RESID 103 (V): -7.421 0.213 -0.282 -1.237 -1.880 0.107 RESID 104 (F): 1.981 -0.105 2.111 1.268 1.236 0.020 RESID 105 (Q): 0.286 -0.236 0.274 1.296 1.590 0.133 RESID 106 (M): -2.547 -0.230 0.764 -0.289 -2.987 1.575 RESID 107 (G): -4.550 ----- 0.312 1.802 ----- -0.356 RESID 108 (E): 3.795 -0.119 0.746 0.182 0.101 0.014 RESID 109 (T): -3.868 0.007 1.759 -2.125 -0.369 0.225 RESID 110 (G): 5.083 ----- -0.422 0.397 ----- 0.113 RESID 111 (V): -2.269 -0.103 1.681 0.921 0.048 0.515 RESID 112 (A): 2.507 0.113 -0.019 0.469 0.056 0.056 RESID 113 (A): -1.496 0.085 0.106 0.157 -0.486 -0.337 RESID 114 (F): 0.454 -0.250 -0.097 -0.193 0.132 -0.316 RESID 115 (T): -0.733 -0.377 0.232 0.191 -0.036 0.105 RESID 116 (N): 1.128 -0.109 0.035 2.079 0.244 0.523 RESID 117 (S): -0.469 0.084 -0.111 0.743 0.135 -0.171 RESID 118 (L): -1.620 ----- ----- ----- 0.445 0.189 RESID 119 (P): ----- 0.107 0.591 0.299 -0.415 ----- RESID 120 (M): -3.158 -0.203 -0.246 1.336 1.060 -0.673 RESID 121 (L): -1.756 -0.062 0.383 -0.658 0.933 -0.388 RESID 122 (Q): 0.444 -0.160 -1.024 0.628 0.036 0.488 RESID 123 (Q): -2.277 -0.045 -0.995 -0.531 0.833 -0.508 RESID 124 (K): -0.114 2.192 -0.402 0.049 -0.438 -0.133 RESID 125 (R): 0.690 0.082 0.900 -0.983 -0.393 -0.187 RESID 126 (W): -3.727 0.065 1.106 -1.628 2.157 -0.581 RESID 127 (D): -0.757 -0.006 0.220 -0.307 0.167 -0.267 RESID 128 (E): 0.495 -0.049 1.814 0.459 1.091 -0.195 RESID 129 (A): -0.218 0.060 -0.829 -0.208 -0.435 0.015 RESID 130 (A): -1.921 0.075 0.200 0.624 0.415 0.155 RESID 131 (V): -0.327 0.176 -0.066 -0.576 0.724 -0.561 RESID 132 (N): -0.071 -0.173 0.810 0.903 1.792 -0.580 RESID 133 (L): 0.192 -0.107 0.270 0.281 2.000 0.824 RESID 134 (A): -0.237 0.007 -2.000 -1.294 -0.737 -0.360 RESID 135 (K): 0.739 0.018 0.020 0.076 0.450 -0.765 RESID 136 (S): -0.800 -0.125 -0.591 0.768 1.929 -0.297 RESID 137 (R): -0.768 0.043 0.664 -0.942 -0.519 -0.214 RESID 138 (W): -1.912 -0.362 -1.515 2.370 -0.191 -0.073 RESID 139 (Y): -2.227 -0.689 -1.971 -0.841 0.437 0.036 RESID 140 (N): -5.149 -0.157 -0.541 -0.063 1.590 -0.565 RESID 141 (Q): -0.300 -0.000 ----- -0.541 -0.155 -0.148 RESID 142 (T): 1.378 ----- ----- -2.813 0.329 -0.515 RESID 143 (P): ----- 0.128 0.992 0.956 0.229 ----- RESID 144 (N): 0.673 -0.015 0.172 0.433 -0.027 -0.503 RESID 145 (R): 0.650 -0.089 -1.081 -1.152 1.214 -0.490 RESID 146 (A): -1.871 -0.476 0.708 0.289 1.808 0.098 RESID 147 (K): -2.531 -0.066 0.983 0.872 0.424 0.327 RESID 148 (R): 0.399 -0.107 1.159 1.410 0.162 -0.608 RESID 149 (V): 4.770 -0.326 0.160 1.547 0.459 1.024 RESID 150 (I): 0.145 -0.024 0.221 1.498 -0.174 0.624 RESID 151 (T): 1.157 -0.103 -0.282 -0.247 -0.186 -0.092 RESID 152 (T): 2.239 -0.253 0.373 0.625 ----- 0.184 RESID 153 (F): -0.996 -0.172 0.910 1.436 0.918 0.112 RESID 154 (R): -1.548 -0.112 -0.431 0.423 0.964 0.367 RESID 155 (T): -4.205 -0.050 1.006 0.344 1.406 0.256 RESID 156 (G): -0.649 ----- -1.247 0.235 ----- 0.465 RESID 157 (T): -2.245 0.258 1.052 -0.643 0.889 0.342 RESID 158 (W): -1.678 0.127 1.054 -0.122 0.413 -0.004 RESID 159 (D): -2.520 -0.266 -0.688 1.164 0.425 0.070 RESID 160 (A): -1.178 0.023 -0.566 0.073 0.092 0.848 RESID 161 (Y): 0.396 -0.394 -2.303 0.673 0.439 0.049 RESID 162 (K): -0.862 -0.083 -1.847 -0.938 -3.079 -0.406 RESID 163 (N): 1.168 -0.091 -1.633 0.379 -0.919 0.051 DATA CS_STAT_INFO N RMS: 2.323 ppm Count: 158 Average Difference: 0.525 +/- 2.270 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 167 Average Difference: 0.032 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 1.130 ppm Count: 157 Average Difference: 0.038 +/- 1.133 ppm DATA CS_STAT_INFO CA RMS: 0.945 ppm Count: 161 Average Difference: -0.184 +/- 0.930 ppm DATA CS_STAT_INFO CB RMS: 0.921 ppm Count: 151 Average Difference: -0.134 +/- 0.914 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 158 Average Difference: 0.036 +/- 0.416 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (N): N 115.826 115.826 119.817 -3.991 RESID 2 (N): HA 4.467 4.467 4.565 -0.098 RESID 2 (N): C 174.640 174.640 174.614 0.026 RESID 2 (N): CA 51.914 51.914 52.036 -0.122 RESID 2 (N): CB 40.244 40.244 40.034 0.210 RESID 2 (N): H 6.923 6.923 7.740 -0.817 RESID 3 (I): N 116.880 116.880 119.931 -3.051 RESID 3 (I): HA 4.077 4.077 3.870 0.207 RESID 3 (I): C 174.099 174.099 176.408 -2.309 RESID 3 (I): CA 61.631 61.631 63.005 -1.374 RESID 3 (I): CB 38.192 38.192 37.918 0.274 RESID 3 (I): H 8.815 8.815 8.486 0.329 RESID 4 (F): N 121.992 121.992 118.786 3.206 RESID 4 (F): HA 4.029 4.029 4.189 -0.160 RESID 4 (F): C 177.093 177.093 178.075 -0.982 RESID 4 (F): CA 61.008 61.008 62.274 -1.266 RESID 4 (F): CB 38.160 38.160 38.378 -0.218 RESID 4 (F): H 7.336 7.336 8.036 -0.700 RESID 5 (E): N 118.284 118.284 119.565 -1.281 RESID 5 (E): HA 3.781 3.781 3.904 -0.123 RESID 5 (E): C 178.340 178.340 179.020 -0.680 RESID 5 (E): CA 58.649 58.649 59.160 -0.512 RESID 5 (E): CB 30.356 30.356 29.407 0.949 RESID 5 (E): H 7.892 7.892 8.595 -0.703 RESID 6 (M): N 118.546 118.546 120.941 -2.395 RESID 6 (M): HA 3.314 3.314 3.763 -0.449 RESID 6 (M): C 177.078 177.078 178.018 -0.940 RESID 6 (M): CA 58.988 58.988 59.243 -0.255 RESID 6 (M): CB 34.498 34.498 32.591 1.907 RESID 6 (M): H 7.946 7.946 8.376 -0.430 RESID 7 (L): N 116.516 116.516 118.271 -1.755 RESID 7 (L): HA 3.968 3.968 3.929 0.039 RESID 7 (L): C 178.579 178.579 178.748 -0.169 RESID 7 (L): CA 57.605 57.605 57.397 0.208 RESID 7 (L): CB 41.894 41.894 41.216 0.678 RESID 7 (L): H 7.969 7.969 8.213 -0.244 RESID 8 (R): N 120.793 120.793 120.126 0.667 RESID 8 (R): HA 3.559 3.559 3.857 -0.298 RESID 8 (R): C 180.018 180.018 178.774 1.244 RESID 8 (R): CA 60.246 60.246 58.333 1.913 RESID 8 (R): CB 29.518 29.518 29.254 0.264 RESID 8 (R): H 8.161 8.161 8.127 0.034 RESID 9 (I): N 120.805 120.805 118.574 2.231 RESID 9 (I): HA 3.573 3.573 3.782 -0.209 RESID 9 (I): C 177.878 177.878 177.321 0.557 RESID 9 (I): CA 65.276 65.276 64.814 0.462 RESID 9 (I): CB 38.273 38.273 38.068 0.205 RESID 9 (I): H 7.628 7.628 7.960 -0.332 RESID 10 (D): N 118.172 118.172 117.683 0.489 RESID 10 (D): HA 4.406 4.406 4.628 -0.222 RESID 10 (D): C 178.041 178.041 177.779 0.262 RESID 10 (D): CA 58.294 58.294 56.376 1.918 RESID 10 (D): CB 41.871 41.871 41.152 0.719 RESID 10 (D): H 7.999 7.999 8.025 -0.026 RESID 11 (E): N 115.562 115.562 116.064 -0.502 RESID 11 (E): HA 4.641 4.641 4.592 0.049 RESID 11 (E): C 178.197 178.197 177.209 0.988 RESID 11 (E): CA 56.104 56.104 56.248 -0.144 RESID 11 (E): CB 31.095 31.095 31.776 -0.681 RESID 11 (E): H 8.855 8.855 8.248 0.607 RESID 12 (G): N 109.971 109.971 108.609 1.362 RESID 12 (G): C 170.049 170.049 171.893 -1.844 RESID 12 (G): CA 44.694 44.694 45.007 -0.313 RESID 12 (G): H 7.550 7.550 7.958 -0.408 RESID 13 (L): N 117.547 117.547 121.463 -3.916 RESID 13 (L): HA 4.458 4.458 5.036 -0.578 RESID 13 (L): C 175.566 175.566 175.117 0.449 RESID 13 (L): CA 54.572 54.572 54.521 0.051 RESID 13 (L): CB 43.867 43.867 44.633 -0.766 RESID 13 (L): H 7.755 7.755 8.214 -0.459 RESID 14 (R): N 126.722 126.722 125.083 1.639 RESID 14 (R): HA 4.685 4.685 4.656 0.029 RESID 14 (R): C 175.979 175.979 175.903 0.076 RESID 14 (R): CA 54.263 54.263 54.879 -0.616 RESID 14 (R): CB 32.818 32.818 32.431 0.387 RESID 14 (R): H 8.214 8.214 8.227 -0.013 RESID 15 (L): N 123.112 123.112 121.326 1.786 RESID 15 (L): HA 4.345 4.345 4.386 -0.041 RESID 15 (L): C 173.808 173.808 176.046 -2.238 RESID 15 (L): CA 54.773 54.773 55.071 -0.298 RESID 15 (L): CB 39.772 39.772 42.307 -2.535 RESID 15 (L): H 8.823 8.823 8.650 0.173 RESID 16 (K): N 115.048 115.048 119.352 -4.304 RESID 16 (K): HA 5.356 5.356 5.258 0.098 RESID 16 (K): C 176.072 176.072 176.749 -0.677 RESID 16 (K): CA 53.873 53.873 54.200 -0.327 RESID 16 (K): CB 35.961 35.961 35.227 0.734 RESID 16 (K): H 7.124 7.124 7.317 -0.193 RESID 17 (I): N 120.916 120.916 126.319 -5.403 RESID 17 (I): HA 4.108 4.108 4.284 -0.176 RESID 17 (I): C 174.826 174.826 176.486 -1.660 RESID 17 (I): CA 63.946 63.946 63.461 0.485 RESID 17 (I): CB 38.482 38.482 37.370 1.112 RESID 17 (I): H 7.555 7.555 8.255 -0.700 RESID 18 (Y): N 128.021 128.021 125.975 2.046 RESID 18 (Y): HA 5.076 5.076 5.113 -0.037 RESID 18 (Y): C 172.698 172.698 173.519 -0.821 RESID 18 (Y): CA 55.606 55.606 55.289 0.317 RESID 18 (Y): CB 41.514 41.514 40.906 0.608 RESID 18 (Y): H 9.340 9.340 9.083 0.257 RESID 19 (K): N 122.578 122.578 120.908 1.670 RESID 19 (K): HA 4.533 4.533 4.545 -0.012 RESID 19 (K): C 175.823 175.823 176.218 -0.395 RESID 19 (K): CA 55.106 55.106 55.000 0.106 RESID 19 (K): CB 34.220 34.220 33.869 0.351 RESID 19 (K): H 8.260 8.260 8.411 -0.151 RESID 20 (D): N 125.695 125.695 124.437 1.258 RESID 20 (D): HA 4.591 4.591 4.742 -0.151 RESID 20 (D): C 178.065 178.065 178.312 -0.247 RESID 20 (D): CA 52.784 52.784 53.158 -0.374 RESID 20 (D): CB 40.920 40.920 41.616 -0.696 RESID 20 (D): H 8.517 8.517 8.827 -0.310 RESID 21 (T): N 110.206 110.206 109.792 0.414 RESID 21 (T): HA 3.982 3.982 4.066 -0.084 RESID 21 (T): C 175.854 175.854 175.648 0.206 RESID 21 (T): CA 65.025 65.025 64.805 0.220 RESID 21 (T): CB 68.796 68.796 68.787 0.009 RESID 21 (T): H 7.953 7.953 8.703 -0.750 RESID 22 (E): N 120.359 120.359 119.831 0.528 RESID 22 (E): HA 4.173 4.173 4.236 -0.063 RESID 22 (E): C 175.597 175.597 176.590 -0.993 RESID 22 (E): CA 56.298 56.298 55.816 0.482 RESID 22 (E): CB 30.353 30.353 30.036 0.317 RESID 22 (E): H 8.013 8.013 8.063 -0.050 RESID 23 (G): N 106.729 106.729 106.713 0.016 RESID 23 (G): C 173.526 173.526 174.048 -0.522 RESID 23 (G): CA 44.966 44.966 45.048 -0.082 RESID 23 (G): H 7.841 7.841 7.811 0.030 RESID 24 (Y): N 120.577 120.577 119.502 1.075 RESID 24 (Y): HA 4.875 4.875 4.503 0.372 RESID 24 (Y): C 177.535 177.535 175.775 1.760 RESID 24 (Y): CA 55.243 55.243 56.452 -1.209 RESID 24 (Y): CB 38.301 38.301 39.065 -0.764 RESID 24 (Y): H 8.116 8.116 8.055 0.061 RESID 25 (Y): N 122.385 122.385 123.178 -0.793 RESID 25 (Y): HA 4.935 4.935 4.879 0.056 RESID 25 (Y): C 175.310 175.310 176.184 -0.874 RESID 25 (Y): CA 59.794 59.794 59.998 -0.204 RESID 25 (Y): CB 39.893 39.893 37.870 2.023 RESID 25 (Y): H 8.679 8.679 8.871 -0.192 RESID 26 (T): N 120.628 120.628 118.020 2.608 RESID 26 (T): HA 5.179 5.179 5.020 0.159 RESID 26 (T): C 180.259 180.259 172.588 7.671 RESID 26 (T): CA 61.015 61.015 61.252 -0.237 RESID 26 (T): CB 72.424 72.424 72.364 0.060 RESID 26 (T): H 9.362 9.362 9.052 0.310 RESID 27 (I): N 120.468 120.468 120.652 -0.184 RESID 27 (I): HA 4.546 4.546 4.507 0.039 RESID 27 (I): C 172.440 172.440 174.628 -2.188 RESID 27 (I): CA 60.507 60.507 59.787 0.720 RESID 27 (I): CB 43.183 43.183 42.025 1.158 RESID 27 (I): H 8.814 8.814 8.492 0.322 RESID 28 (G): N 112.172 112.172 112.803 -0.631 RESID 28 (G): C 174.772 174.772 174.194 0.578 RESID 28 (G): CA 45.997 45.997 46.072 -0.075 RESID 28 (G): H 8.553 8.553 8.797 -0.244 RESID 29 (I): N 133.320 133.320 125.119 8.201 RESID 29 (I): HA 4.826 4.826 4.419 0.407 RESID 29 (I): C 176.677 176.677 176.621 0.056 RESID 29 (I): CA 59.212 59.212 60.781 -1.569 RESID 29 (I): CB 35.861 35.861 36.733 -0.872 RESID 29 (I): H 10.142 10.142 8.647 1.495 RESID 30 (G): N 108.192 108.192 112.507 -4.315 RESID 30 (G): C 173.131 173.131 174.227 -1.096 RESID 30 (G): CA 47.191 47.191 46.032 1.159 RESID 30 (G): H 8.121 8.121 8.385 -0.264 RESID 31 (H): N 115.740 115.740 120.138 -4.398 RESID 31 (H): HA 4.301 4.301 4.602 -0.301 RESID 31 (H): C 173.495 173.495 174.574 -1.079 RESID 31 (H): CA 56.674 56.674 54.694 1.980 RESID 31 (H): CB 27.571 27.571 29.865 -2.294 RESID 31 (H): H 8.266 8.266 8.376 -0.110 RESID 32 (L): N 132.140 132.140 128.617 3.523 RESID 32 (L): HA 4.089 4.089 3.962 0.127 RESID 32 (L): C 176.486 176.486 175.613 0.873 RESID 32 (L): CA 55.840 55.840 55.414 0.426 RESID 32 (L): CB 41.934 41.934 42.180 -0.246 RESID 32 (L): H 7.873 7.873 8.248 -0.375 RESID 33 (L): N 125.594 125.594 126.257 -0.663 RESID 33 (L): HA 4.436 4.436 4.333 0.103 RESID 33 (L): C 176.139 176.139 177.113 -0.974 RESID 33 (L): CA 55.682 55.682 55.873 -0.191 RESID 33 (L): CB 43.449 43.449 43.076 0.373 RESID 33 (L): H 9.060 9.060 8.748 0.312 RESID 34 (T): N 109.512 109.512 109.010 0.502 RESID 34 (T): HA 4.485 4.485 4.382 0.103 RESID 34 (T): C 171.666 171.666 172.283 -0.617 RESID 34 (T): CA 60.278 60.278 61.369 -1.091 RESID 34 (T): CB 67.479 67.479 71.451 -3.972 RESID 34 (T): H 7.266 7.266 7.361 -0.095 RESID 35 (K): N 125.041 125.041 122.522 2.519 RESID 35 (K): HA 4.294 4.294 4.012 0.282 RESID 35 (K): C 176.714 176.714 176.741 -0.027 RESID 35 (K): CA 56.355 56.355 55.893 0.462 RESID 35 (K): CB 32.386 32.386 32.276 0.110 RESID 35 (K): H 8.556 8.556 8.276 0.280 RESID 36 (S): N 119.417 119.417 117.672 1.745 RESID 36 (S): CA 57.016 57.016 56.282 0.734 RESID 36 (S): CB 64.053 64.053 63.776 0.277 RESID 36 (S): H 8.671 8.671 7.766 0.905 RESID 37 (P): HA 4.834 4.834 4.577 0.257 RESID 37 (P): C 177.182 177.182 176.801 0.381 RESID 37 (P): CA 63.717 63.717 63.429 0.288 RESID 37 (P): CB 30.652 30.652 31.939 -1.287 RESID 38 (S): N 116.310 116.310 116.090 0.220 RESID 38 (S): HA 4.703 4.703 4.568 0.135 RESID 38 (S): C 174.405 174.405 175.311 -0.906 RESID 38 (S): CA 56.494 56.494 56.684 -0.190 RESID 38 (S): CB 63.608 63.608 63.580 0.028 RESID 38 (S): H 8.189 8.189 7.744 0.445 RESID 39 (L): N 132.784 132.784 130.480 2.304 RESID 39 (L): HA 3.355 3.355 3.346 0.009 RESID 39 (L): C 178.441 178.441 177.566 0.875 RESID 39 (L): CA 57.258 57.258 57.140 0.118 RESID 39 (L): CB 41.485 41.485 41.845 -0.360 RESID 39 (L): H 8.916 8.916 8.789 0.127 RESID 40 (N): N 116.840 116.840 117.513 -0.673 RESID 40 (N): HA 4.263 4.263 4.339 -0.076 RESID 40 (N): C 178.226 178.226 177.433 0.793 RESID 40 (N): CA 56.338 56.338 55.974 0.364 RESID 40 (N): CB 37.723 37.723 37.629 0.094 RESID 40 (N): H 8.255 8.255 8.217 0.038 RESID 41 (A): N 123.964 123.964 122.973 0.991 RESID 41 (A): HA 4.194 4.194 3.993 0.201 RESID 41 (A): C 179.835 179.835 178.889 0.946 RESID 41 (A): CA 54.868 54.868 54.925 -0.057 RESID 41 (A): CB 17.872 17.872 18.351 -0.478 RESID 41 (A): H 7.710 7.710 7.592 0.118 RESID 42 (A): N 121.099 121.099 121.292 -0.193 RESID 42 (A): HA 3.750 3.750 3.867 -0.117 RESID 42 (A): C 178.838 178.838 179.447 -0.609 RESID 42 (A): CA 55.533 55.533 55.097 0.436 RESID 42 (A): CB 18.576 18.576 18.076 0.500 RESID 42 (A): H 7.571 7.571 7.852 -0.281 RESID 43 (K): N 117.308 117.308 118.132 -0.824 RESID 43 (K): HA 3.654 3.654 3.889 -0.235 RESID 43 (K): C 177.511 177.511 178.917 -1.406 RESID 43 (K): CA 60.659 60.659 59.712 0.947 RESID 43 (K): CB 32.427 32.427 32.136 0.291 RESID 43 (K): H 8.377 8.377 8.247 0.130 RESID 44 (S): N 114.066 114.066 115.248 -1.182 RESID 44 (S): HA 4.256 4.256 4.164 0.092 RESID 44 (S): C 177.894 177.894 176.605 1.289 RESID 44 (S): CA 61.764 61.764 61.392 0.372 RESID 44 (S): CB 62.722 62.722 62.551 0.171 RESID 44 (S): H 7.895 7.895 8.143 -0.248 RESID 45 (E): N 120.349 120.349 121.226 -0.877 RESID 45 (E): HA 4.107 4.107 4.039 0.068 RESID 45 (E): C 179.336 179.336 179.145 0.191 RESID 45 (E): CA 58.426 58.426 58.994 -0.568 RESID 45 (E): CB 29.348 29.348 29.322 0.026 RESID 45 (E): H 7.988 7.988 7.877 0.111 RESID 46 (L): N 122.887 122.887 122.336 0.551 RESID 46 (L): HA 3.938 3.938 4.057 -0.119 RESID 46 (L): C 177.291 177.291 178.297 -1.006 RESID 46 (L): CA 57.649 57.649 58.183 -0.534 RESID 46 (L): CB 41.616 41.616 41.656 -0.040 RESID 46 (L): H 8.286 8.286 8.314 -0.028 RESID 47 (D): N 120.418 120.418 119.877 0.541 RESID 47 (D): HA 4.760 4.760 4.488 0.272 RESID 47 (D): C 180.926 180.926 179.124 1.802 RESID 47 (D): CA 57.318 57.318 57.417 -0.099 RESID 47 (D): CB 40.029 40.029 40.252 -0.223 RESID 47 (D): H 8.553 8.553 8.423 0.130 RESID 48 (K): N 120.743 120.743 120.006 0.737 RESID 48 (K): HA 4.003 4.003 4.060 -0.057 RESID 48 (K): C 178.198 178.198 178.302 -0.104 RESID 48 (K): CA 59.181 59.181 58.867 0.314 RESID 48 (K): CB 32.704 32.704 32.590 0.114 RESID 48 (K): H 7.747 7.747 7.929 -0.182 RESID 49 (A): N 121.258 121.258 121.929 -0.671 RESID 49 (A): HA 4.156 4.156 4.210 -0.054 RESID 49 (A): C 179.386 179.386 179.195 0.191 RESID 49 (A): CA 54.472 54.472 54.547 -0.075 RESID 49 (A): CB 18.234 18.234 18.968 -0.734 RESID 49 (A): H 7.925 7.925 7.964 -0.039 RESID 50 (I): N 114.806 114.806 115.946 -1.140 RESID 50 (I): HA 4.078 4.078 4.050 0.028 RESID 50 (I): C 177.205 177.205 177.208 -0.003 RESID 50 (I): CA 59.102 59.102 61.047 -1.945 RESID 50 (I): CB 37.294 37.294 38.425 -1.131 RESID 50 (I): H 8.323 8.323 7.712 0.611 RESID 51 (G): N 109.238 109.238 109.790 -0.552 RESID 51 (G): C 173.771 173.771 173.776 -0.005 RESID 51 (G): CA 45.922 45.922 45.153 0.769 RESID 51 (G): H 8.340 8.340 8.378 -0.038 RESID 52 (R): N 115.526 115.526 116.555 -1.029 RESID 52 (R): HA 4.557 4.557 4.522 0.035 RESID 52 (R): C 172.391 172.391 173.392 -1.001 RESID 52 (R): CA 54.080 54.080 53.814 0.266 RESID 52 (R): CB 32.207 32.207 32.306 -0.099 RESID 52 (R): H 7.656 7.656 7.631 0.025 RESID 53 (N): N 115.684 115.684 120.468 -4.784 RESID 53 (N): HA 4.696 4.696 4.946 -0.250 RESID 53 (N): C 175.491 175.491 174.994 0.497 RESID 53 (N): CA 53.151 53.151 52.823 0.328 RESID 53 (N): CB 37.677 37.677 38.708 -1.031 RESID 53 (N): H 8.241 8.241 8.686 -0.445 RESID 54 (T): N 119.609 119.609 118.035 1.574 RESID 54 (T): HA 4.300 4.300 4.497 -0.197 RESID 54 (T): C 177.264 177.264 174.678 2.586 RESID 54 (T): CA 63.701 63.701 60.888 2.813 RESID 54 (T): CB 70.615 70.615 70.620 -0.005 RESID 54 (T): H 9.034 9.034 8.774 0.260 RESID 55 (N): N 120.027 120.027 118.445 1.582 RESID 55 (N): HA 4.384 4.384 4.692 -0.308 RESID 55 (N): C 175.774 175.774 175.670 0.104 RESID 55 (N): CA 54.426 54.426 52.031 2.396 RESID 55 (N): CB 38.645 38.645 38.714 -0.069 RESID 55 (N): H 9.426 9.426 8.341 1.085 RESID 56 (G): N 103.056 103.056 108.255 -5.199 RESID 56 (G): C 172.072 172.072 172.906 -0.834 RESID 56 (G): CA 46.186 46.186 46.166 0.020 RESID 56 (G): H 8.662 8.662 7.799 0.863 RESID 57 (V): N 119.999 119.999 118.570 1.429 RESID 57 (V): HA 5.129 5.129 5.292 -0.163 RESID 57 (V): C 174.971 174.971 174.878 0.093 RESID 57 (V): CA 61.021 61.021 59.691 1.329 RESID 57 (V): CB 35.171 35.171 34.643 0.528 RESID 57 (V): H 7.444 7.444 7.422 0.022 RESID 58 (I): N 116.746 116.746 121.342 -4.596 RESID 58 (I): HA 4.846 4.846 5.093 -0.247 RESID 58 (I): C 175.376 175.376 175.214 0.162 RESID 58 (I): CA 58.639 58.639 57.918 0.721 RESID 58 (I): CB 41.872 41.872 41.929 -0.057 RESID 58 (I): H 8.562 8.562 9.075 -0.513 RESID 59 (T): N 109.208 109.208 112.615 -3.407 RESID 59 (T): HA 4.632 4.632 4.662 -0.030 RESID 59 (T): C 176.431 176.431 174.815 1.616 RESID 59 (T): CA 59.899 59.899 60.186 -0.287 RESID 59 (T): CB 71.419 71.419 70.297 1.122 RESID 59 (T): H 8.682 8.682 9.057 -0.375 RESID 60 (K): N 121.442 121.442 121.694 -0.252 RESID 60 (K): HA 3.839 3.839 3.960 -0.121 RESID 60 (K): C 178.238 178.238 178.332 -0.094 RESID 60 (K): CA 60.763 60.763 60.465 0.298 RESID 60 (K): CB 32.016 32.016 32.267 -0.251 RESID 60 (K): H 9.097 9.097 8.819 0.278 RESID 61 (D): N 117.513 117.513 118.415 -0.902 RESID 61 (D): HA 4.367 4.367 4.409 -0.042 RESID 61 (D): C 179.613 179.613 179.029 0.584 RESID 61 (D): CA 57.355 57.355 57.524 -0.169 RESID 61 (D): CB 40.521 40.521 40.178 0.343 RESID 61 (D): H 8.234 8.234 8.534 -0.300 RESID 62 (E): N 121.613 121.613 120.197 1.416 RESID 62 (E): HA 3.889 3.889 4.069 -0.180 RESID 62 (E): C 178.900 178.900 178.830 0.070 RESID 62 (E): CA 59.050 59.050 59.115 -0.065 RESID 62 (E): CB 29.483 29.483 29.597 -0.114 RESID 62 (E): H 7.725 7.725 7.907 -0.182 RESID 63 (A): N 121.265 121.265 122.799 -1.534 RESID 63 (A): HA 3.884 3.884 3.962 -0.078 RESID 63 (A): C 180.712 180.712 179.767 0.945 RESID 63 (A): CA 55.102 55.102 55.694 -0.592 RESID 63 (A): CB 18.491 18.491 18.403 0.088 RESID 63 (A): H 8.500 8.500 8.401 0.099 RESID 64 (E): N 120.135 120.135 118.219 1.916 RESID 64 (E): HA 4.094 4.094 4.188 -0.094 RESID 64 (E): C 177.848 177.848 178.922 -1.074 RESID 64 (E): CA 59.757 59.757 59.419 0.338 RESID 64 (E): CB 29.113 29.113 29.631 -0.518 RESID 64 (E): H 8.412 8.412 8.391 0.021 RESID 65 (K): N 122.023 122.023 121.368 0.655 RESID 65 (K): HA 4.152 4.152 4.092 0.060 RESID 65 (K): C 179.601 179.601 179.001 0.600 RESID 65 (K): CA 60.118 60.118 59.639 0.479 RESID 65 (K): CB 32.320 32.320 32.413 -0.093 RESID 65 (K): H 7.853 7.853 8.007 -0.154 RESID 66 (L): N 118.739 118.739 119.314 -0.575 RESID 66 (L): HA 3.933 3.933 3.915 0.018 RESID 66 (L): C 177.920 177.920 179.087 -1.167 RESID 66 (L): CA 57.502 57.502 57.897 -0.395 RESID 66 (L): CB 42.380 42.380 41.609 0.771 RESID 66 (L): H 7.822 7.822 8.103 -0.281 RESID 67 (F): N 119.050 119.050 120.243 -1.193 RESID 67 (F): HA 5.195 5.195 4.267 0.928 RESID 67 (F): C 177.421 177.421 177.543 -0.122 RESID 67 (F): CA 59.933 59.933 60.802 -0.869 RESID 67 (F): CB 39.975 39.975 38.933 1.042 RESID 67 (F): H 8.075 8.075 8.463 -0.388 RESID 68 (N): N 118.041 118.041 117.395 0.646 RESID 68 (N): HA 4.249 4.249 4.356 -0.107 RESID 68 (N): C 178.777 178.777 177.561 1.216 RESID 68 (N): CA 57.058 57.058 56.529 0.529 RESID 68 (N): CB 38.491 38.491 38.589 -0.098 RESID 68 (N): H 8.505 8.505 8.561 -0.056 RESID 69 (Q): N 118.812 118.812 119.165 -0.353 RESID 69 (Q): HA 4.179 4.179 3.983 0.196 RESID 69 (Q): C 178.938 178.938 178.431 0.507 RESID 69 (Q): CA 58.889 58.889 59.142 -0.253 RESID 69 (Q): CB 28.552 28.552 28.690 -0.138 RESID 69 (Q): H 7.763 7.763 8.076 -0.313 RESID 70 (D): N 123.281 123.281 120.923 2.358 RESID 70 (D): HA 4.499 4.499 4.448 0.051 RESID 70 (D): C 180.101 180.101 178.976 1.125 RESID 70 (D): CA 57.042 57.042 57.360 -0.318 RESID 70 (D): CB 40.440 40.440 40.547 -0.107 RESID 70 (D): H 8.757 8.757 8.446 0.311 RESID 71 (V): N 125.532 125.532 120.686 4.846 RESID 71 (V): HA 3.596 3.596 3.454 0.142 RESID 71 (V): C 177.160 177.160 177.526 -0.366 RESID 71 (V): CA 68.009 68.009 66.778 1.230 RESID 71 (V): CB 31.583 31.583 31.216 0.367 RESID 71 (V): H 9.015 9.015 8.325 0.690 RESID 72 (D): N 119.221 119.221 119.971 -0.750 RESID 72 (D): HA 4.362 4.362 4.239 0.123 RESID 72 (D): C 178.561 178.561 178.177 0.384 RESID 72 (D): CA 57.323 57.323 57.300 0.023 RESID 72 (D): CB 41.083 41.083 40.080 1.003 RESID 72 (D): H 7.599 7.599 8.134 -0.535 RESID 73 (A): N 120.038 120.038 121.700 -1.662 RESID 73 (A): HA 3.999 3.999 4.028 -0.029 RESID 73 (A): C 180.491 180.491 179.553 0.938 RESID 73 (A): CA 55.086 55.086 55.054 0.031 RESID 73 (A): CB 18.522 18.522 18.204 0.318 RESID 73 (A): H 8.276 8.276 8.246 0.030 RESID 74 (A): N 123.435 123.435 121.801 1.634 RESID 74 (A): HA 4.163 4.163 3.964 0.199 RESID 74 (A): C 178.997 178.997 179.505 -0.508 RESID 74 (A): CA 54.827 54.827 54.882 -0.055 RESID 74 (A): CB 18.430 18.430 18.428 0.002 RESID 74 (A): H 7.925 7.925 7.705 0.220 RESID 75 (V): N 118.091 118.091 119.054 -0.963 RESID 75 (V): HA 3.231 3.231 3.261 -0.030 RESID 75 (V): C 178.108 178.108 177.966 0.142 RESID 75 (V): CA 67.042 67.042 66.941 0.101 RESID 75 (V): CB 31.838 31.838 31.481 0.357 RESID 75 (V): H 8.141 8.141 7.883 0.258 RESID 76 (R): N 117.779 117.779 119.358 -1.579 RESID 76 (R): HA 3.801 3.801 3.891 -0.090 RESID 76 (R): C 178.816 178.816 178.913 -0.097 RESID 76 (R): CA 59.912 59.912 59.965 -0.053 RESID 76 (R): CB 30.226 30.226 29.819 0.407 RESID 76 (R): H 8.358 8.358 8.660 -0.302 RESID 77 (G): N 105.669 105.669 107.255 -1.586 RESID 77 (G): C 176.097 176.097 175.779 0.318 RESID 77 (G): CA 46.674 46.674 46.723 -0.049 RESID 77 (G): H 7.999 7.999 8.115 -0.116 RESID 78 (I): N 122.001 122.001 122.045 -0.044 RESID 78 (I): HA 3.643 3.643 3.691 -0.048 RESID 78 (I): C 177.194 177.194 178.270 -1.076 RESID 78 (I): CA 65.222 65.222 64.717 0.505 RESID 78 (I): CB 37.962 37.962 37.875 0.087 RESID 78 (I): H 7.579 7.579 7.738 -0.159 RESID 79 (L): N 115.459 115.459 117.799 -2.340 RESID 79 (L): HA 3.760 3.760 4.022 -0.262 RESID 79 (L): C 178.673 178.673 178.117 0.556 RESID 79 (L): CA 57.217 57.217 56.950 0.266 RESID 79 (L): CB 41.444 41.444 41.624 -0.180 RESID 79 (L): H 7.929 7.929 8.034 -0.105 RESID 80 (R): N 114.830 114.830 114.611 0.219 RESID 80 (R): HA 4.256 4.256 4.315 -0.059 RESID 80 (R): C 175.076 175.076 175.795 -0.719 RESID 80 (R): CA 56.029 56.029 56.147 -0.118 RESID 80 (R): CB 30.375 30.375 30.605 -0.230 RESID 80 (R): H 7.680 7.680 7.645 0.035 RESID 81 (N): N 120.935 120.935 118.737 2.198 RESID 81 (N): HA 4.759 4.759 4.801 -0.042 RESID 81 (N): C 174.612 174.612 175.225 -0.613 RESID 81 (N): CA 52.514 52.514 52.309 0.205 RESID 81 (N): CB 39.799 39.799 40.320 -0.521 RESID 81 (N): H 7.516 7.516 7.511 0.005 RESID 82 (A): N 128.007 128.007 129.628 -1.621 RESID 82 (A): HA 4.072 4.072 4.176 -0.104 RESID 82 (A): C 178.837 178.837 178.568 0.269 RESID 82 (A): CA 54.885 54.885 54.566 0.319 RESID 82 (A): CB 18.977 18.977 18.834 0.142 RESID 82 (A): H 8.784 8.784 8.979 -0.195 RESID 83 (K): N 114.232 114.232 117.385 -3.153 RESID 83 (K): HA 4.231 4.231 4.250 -0.019 RESID 83 (K): C 177.362 177.362 178.647 -1.285 RESID 83 (K): CA 57.565 57.565 58.569 -1.004 RESID 83 (K): CB 32.803 32.803 32.987 -0.184 RESID 83 (K): H 8.075 8.075 8.263 -0.188 RESID 84 (L): N 115.899 115.899 120.345 -4.446 RESID 84 (L): HA 4.179 4.179 4.215 -0.036 RESID 84 (L): C 178.322 178.322 178.271 0.051 RESID 84 (L): CA 56.631 56.631 57.245 -0.614 RESID 84 (L): CB 42.933 42.933 42.102 0.831 RESID 84 (L): H 7.422 7.422 8.447 -1.025 RESID 85 (K): N 120.723 120.723 120.636 0.087 RESID 85 (K): CA 62.536 62.536 62.016 0.520 RESID 85 (K): CB 29.963 29.963 30.499 -0.536 RESID 85 (K): H 8.407 8.407 8.406 0.001 RESID 86 (P): HA 4.461 4.461 4.330 0.131 RESID 86 (P): C 180.075 180.075 179.209 0.866 RESID 86 (P): CA 65.844 65.844 65.827 0.017 RESID 86 (P): CB 30.807 30.807 31.136 -0.329 RESID 87 (V): N 116.002 116.002 118.709 -2.707 RESID 87 (V): HA 3.790 3.790 3.771 0.019 RESID 87 (V): C 178.477 178.477 178.293 0.184 RESID 87 (V): CA 65.433 65.433 66.309 -0.876 RESID 87 (V): CB 31.496 31.496 31.791 -0.295 RESID 87 (V): H 6.903 6.903 7.295 -0.392 RESID 88 (Y): N 123.146 123.146 121.267 1.879 RESID 88 (Y): HA 3.937 3.937 4.132 -0.195 RESID 88 (Y): C 177.346 177.346 178.190 -0.844 RESID 88 (Y): CA 63.012 63.012 61.990 1.022 RESID 88 (Y): CB 39.695 39.695 38.411 1.284 RESID 88 (Y): H 8.454 8.454 8.712 -0.258 RESID 89 (D): N 117.059 117.059 117.633 -0.574 RESID 89 (D): HA 4.308 4.308 4.361 -0.053 RESID 89 (D): C 178.136 178.136 178.454 -0.318 RESID 89 (D): CA 56.625 56.625 57.286 -0.661 RESID 89 (D): CB 40.586 40.586 40.153 0.433 RESID 89 (D): H 9.057 9.057 8.929 0.128 RESID 90 (S): N 113.398 113.398 114.100 -0.702 RESID 90 (S): HA 4.435 4.435 4.340 0.095 RESID 90 (S): C 174.464 174.464 175.021 -0.557 RESID 90 (S): CA 59.549 59.549 59.563 -0.014 RESID 90 (S): CB 64.598 64.598 63.447 1.151 RESID 90 (S): H 7.385 7.385 7.646 -0.261 RESID 91 (L): N 123.580 123.580 123.694 -0.114 RESID 91 (L): HA 4.413 4.413 4.511 -0.098 RESID 91 (L): C 176.375 176.375 176.815 -0.440 RESID 91 (L): CA 55.070 55.070 54.012 1.058 RESID 91 (L): CB 42.810 42.810 43.120 -0.310 RESID 91 (L): H 7.477 7.477 7.359 0.118 RESID 92 (D): N 116.218 116.218 122.033 -5.815 RESID 92 (D): HA 4.566 4.566 4.480 0.086 RESID 92 (D): C 175.360 175.360 176.714 -1.354 RESID 92 (D): CA 52.587 52.587 53.969 -1.382 RESID 92 (D): CB 42.840 42.840 42.149 0.691 RESID 92 (D): H 7.440 7.440 8.457 -1.017 RESID 93 (A): N 119.801 119.801 122.082 -2.281 RESID 93 (A): HA 3.740 3.740 4.044 -0.304 RESID 93 (A): C 179.894 179.894 179.753 0.141 RESID 93 (A): CA 56.229 56.229 54.815 1.414 RESID 93 (A): CB 19.309 19.309 18.860 0.449 RESID 93 (A): H 8.682 8.682 8.539 0.143 RESID 94 (V): N 118.735 118.735 118.197 0.538 RESID 94 (V): HA 3.028 3.028 3.235 -0.207 RESID 94 (V): C 177.116 177.116 177.861 -0.745 RESID 94 (V): CA 65.718 65.718 65.784 -0.066 RESID 94 (V): CB 30.940 30.940 31.137 -0.197 RESID 94 (V): H 7.580 7.580 7.586 -0.006 RESID 95 (R): N 119.108 119.108 118.654 0.454 RESID 95 (R): HA 3.280 3.280 3.665 -0.385 RESID 95 (R): C 178.366 178.366 178.739 -0.373 RESID 95 (R): CA 60.414 60.414 59.407 1.007 RESID 95 (R): CB 30.423 30.423 29.973 0.450 RESID 95 (R): H 7.729 7.729 8.104 -0.375 RESID 96 (R): N 118.307 118.307 119.586 -1.279 RESID 96 (R): HA 3.654 3.654 3.983 -0.329 RESID 96 (R): C 177.841 177.841 178.403 -0.562 RESID 96 (R): CA 60.658 60.658 59.398 1.260 RESID 96 (R): CB 30.511 30.511 29.695 0.816 RESID 96 (R): H 8.638 8.638 8.396 0.242 RESID 97 (A): N 120.196 120.196 121.347 -1.151 RESID 97 (A): HA 3.987 3.987 4.008 -0.021 RESID 97 (A): C 178.768 178.768 178.895 -0.127 RESID 97 (A): CA 55.234 55.234 55.138 0.096 RESID 97 (A): CB 18.254 18.254 18.234 0.020 RESID 97 (A): H 7.019 7.019 7.457 -0.438 RESID 98 (A): N 119.143 119.143 121.201 -2.058 RESID 98 (A): HA 3.572 3.572 3.784 -0.212 RESID 98 (A): C 177.328 177.328 179.136 -1.808 RESID 98 (A): CA 55.437 55.437 54.572 0.865 RESID 98 (A): CB 15.893 15.893 17.537 -1.643 RESID 98 (A): H 7.097 7.097 7.257 -0.160 RESID 99 (A): N 119.971 119.971 121.146 -1.175 RESID 99 (A): HA 3.596 3.596 4.181 -0.585 RESID 99 (A): C 178.026 178.026 179.571 -1.545 RESID 99 (A): CA 55.384 55.384 55.188 0.196 RESID 99 (A): CB 18.417 18.417 18.848 -0.430 RESID 99 (A): H 7.665 7.665 7.647 0.018 RESID 100 (I): N 116.372 116.372 118.452 -2.080 RESID 100 (I): HA 3.332 3.332 3.528 -0.196 RESID 100 (I): C 177.103 177.103 177.950 -0.847 RESID 100 (I): CA 64.658 64.658 65.548 -0.890 RESID 100 (I): CB 37.011 37.011 37.733 -0.721 RESID 100 (I): H 8.110 8.110 8.262 -0.152 RESID 101 (N): N 116.550 116.550 117.885 -1.335 RESID 101 (N): HA 3.887 3.887 4.332 -0.445 RESID 101 (N): C 177.350 177.350 177.332 0.018 RESID 101 (N): CA 57.096 57.096 56.342 0.754 RESID 101 (N): CB 38.922 38.922 38.731 0.191 RESID 101 (N): H 8.098 8.098 8.217 -0.119 RESID 102 (M): N 114.177 114.177 118.795 -4.618 RESID 102 (M): HA 3.746 3.746 4.034 -0.288 RESID 102 (M): C 177.507 177.507 177.593 -0.086 RESID 102 (M): CA 60.473 60.473 57.655 2.818 RESID 102 (M): CB 33.218 33.218 32.568 0.650 RESID 102 (M): H 7.647 7.647 8.010 -0.363 RESID 103 (V): N 107.836 107.836 111.808 -3.972 RESID 103 (V): HA 4.198 4.198 4.560 -0.362 RESID 103 (V): C 175.893 175.893 175.899 -0.006 RESID 103 (V): CA 60.939 60.939 61.529 -0.590 RESID 103 (V): CB 31.098 31.098 31.677 -0.579 RESID 103 (V): H 7.332 7.332 7.349 -0.017 RESID 104 (F): N 125.985 125.985 121.041 4.944 RESID 104 (F): HA 4.107 4.107 4.233 -0.126 RESID 104 (F): C 176.884 176.884 175.885 0.999 RESID 104 (F): CA 60.915 60.915 60.887 0.028 RESID 104 (F): CB 39.768 39.768 40.108 -0.340 RESID 104 (F): H 7.978 7.978 7.573 0.405 RESID 105 (Q): N 120.302 120.302 116.214 4.088 RESID 105 (Q): HA 3.510 3.510 4.231 -0.721 RESID 105 (Q): C 174.976 174.976 176.059 -1.083 RESID 105 (Q): CA 57.730 57.730 56.201 1.529 RESID 105 (Q): CB 27.304 27.304 30.226 -2.921 RESID 105 (Q): H 8.448 8.448 7.419 1.029 RESID 106 (M): N 117.189 117.189 119.740 -2.551 RESID 106 (M): HA 4.184 4.184 4.384 -0.200 RESID 106 (M): C 176.961 176.961 176.650 0.311 RESID 106 (M): CA 54.873 54.873 54.777 0.096 RESID 106 (M): CB 30.057 30.057 32.118 -2.061 RESID 106 (M): H 8.987 8.987 7.701 1.286 RESID 107 (G): N 107.787 107.787 111.178 -3.391 RESID 107 (G): C 174.999 174.999 175.170 -0.171 RESID 107 (G): CA 46.219 46.219 44.477 1.742 RESID 107 (G): H 7.777 7.777 8.364 -0.587 RESID 108 (E): N 123.604 123.604 119.828 3.776 RESID 108 (E): HA 3.984 3.984 3.929 0.055 RESID 108 (E): C 179.574 179.574 178.689 0.885 RESID 108 (E): CA 59.944 59.944 59.976 -0.032 RESID 108 (E): CB 29.939 29.939 29.343 0.596 RESID 108 (E): H 8.779 8.779 8.843 -0.064 RESID 109 (T): N 111.822 111.822 113.827 -2.005 RESID 109 (T): HA 4.176 4.176 4.081 0.095 RESID 109 (T): C 178.459 178.459 176.433 2.026 RESID 109 (T): CA 65.535 65.535 66.562 -1.027 RESID 109 (T): CB 67.945 67.945 68.272 -0.327 RESID 109 (T): H 8.576 8.576 8.161 0.415 RESID 110 (G): N 115.113 115.113 108.595 6.518 RESID 110 (G): C 175.653 175.653 175.662 -0.009 RESID 110 (G): CA 47.217 47.217 46.151 1.066 RESID 110 (G): H 8.521 8.521 7.678 0.843 RESID 111 (V): N 120.852 120.852 123.423 -2.571 RESID 111 (V): HA 3.521 3.521 3.730 -0.209 RESID 111 (V): C 179.689 179.689 177.602 2.087 RESID 111 (V): CA 67.054 67.054 66.178 0.876 RESID 111 (V): CB 31.832 31.832 31.638 0.194 RESID 111 (V): H 8.048 8.048 8.108 -0.060 RESID 112 (A): N 124.525 124.525 122.381 2.144 RESID 112 (A): HA 4.142 4.142 4.056 0.086 RESID 112 (A): C 179.412 179.412 178.534 0.878 RESID 112 (A): CA 55.423 55.423 55.258 0.165 RESID 112 (A): CB 18.258 18.258 18.204 0.053 RESID 112 (A): H 8.255 8.255 8.100 0.155 RESID 113 (A): N 120.490 120.490 120.111 0.379 RESID 113 (A): HA 4.182 4.182 4.345 -0.163 RESID 113 (A): C 179.965 179.965 179.954 0.011 RESID 113 (A): CA 54.970 54.970 54.040 0.930 RESID 113 (A): CB 18.063 18.063 18.844 -0.781 RESID 113 (A): H 7.861 7.861 7.647 0.214 RESID 114 (F): N 120.157 120.157 120.310 -0.153 RESID 114 (F): HA 4.057 4.057 4.272 -0.215 RESID 114 (F): C 177.765 177.765 177.394 0.371 RESID 114 (F): CA 59.933 59.933 60.077 -0.144 RESID 114 (F): CB 39.124 39.124 38.950 0.174 RESID 114 (F): H 8.126 8.126 8.574 -0.448 RESID 115 (T): N 114.478 114.478 115.718 -1.240 RESID 115 (T): HA 3.470 3.470 3.861 -0.391 RESID 115 (T): C 176.924 176.924 176.679 0.245 RESID 115 (T): CA 67.000 67.000 66.810 0.190 RESID 115 (T): CB 68.320 68.320 68.359 -0.039 RESID 115 (T): H 8.504 8.504 8.606 -0.102 RESID 116 (N): N 119.632 119.632 119.242 0.390 RESID 116 (N): HA 4.500 4.500 4.601 -0.101 RESID 116 (N): C 176.009 176.009 176.162 -0.153 RESID 116 (N): CA 57.243 57.243 55.169 2.074 RESID 116 (N): CB 38.600 38.600 38.236 0.364 RESID 116 (N): H 8.337 8.337 7.889 0.448 RESID 117 (S): N 112.765 112.765 113.459 -0.694 RESID 117 (S): HA 4.590 4.590 4.581 0.009 RESID 117 (S): C 174.808 174.808 174.379 0.429 RESID 117 (S): CA 59.470 59.470 58.460 1.010 RESID 117 (S): CB 64.474 64.474 64.045 0.429 RESID 117 (S): H 7.424 7.424 7.615 -0.191 RESID 118 (L): N 122.210 122.210 122.922 -0.712 RESID 118 (L): CB 39.650 39.650 39.365 0.285 RESID 118 (L): H 7.195 7.195 7.039 0.156 RESID 119 (P): HA 4.282 4.282 4.169 0.113 RESID 119 (P): C 179.207 179.207 178.677 0.530 RESID 119 (P): CA 66.239 66.239 65.979 0.260 RESID 119 (P): CB 30.970 30.970 31.357 -0.387 RESID 120 (M): N 112.465 112.465 115.520 -3.055 RESID 120 (M): HA 4.005 4.005 4.166 -0.161 RESID 120 (M): C 178.137 178.137 178.423 -0.286 RESID 120 (M): CA 58.747 58.747 57.701 1.046 RESID 120 (M): CB 32.510 32.510 31.400 1.110 RESID 120 (M): H 7.126 7.126 7.835 -0.709 RESID 121 (L): N 118.534 118.534 119.963 -1.429 RESID 121 (L): HA 3.841 3.841 3.919 -0.078 RESID 121 (L): C 180.140 180.140 179.800 0.340 RESID 121 (L): CA 57.379 57.379 57.969 -0.590 RESID 121 (L): CB 42.137 42.137 41.238 0.899 RESID 121 (L): H 7.695 7.695 7.849 -0.154 RESID 122 (Q): N 119.537 119.537 119.333 0.204 RESID 122 (Q): HA 3.862 3.862 4.028 -0.166 RESID 122 (Q): C 176.722 176.722 177.776 -1.054 RESID 122 (Q): CA 58.840 58.840 58.223 0.617 RESID 122 (Q): CB 28.791 28.791 28.782 0.009 RESID 122 (Q): H 8.845 8.845 8.479 0.366 RESID 123 (Q): N 113.333 113.333 115.598 -2.265 RESID 123 (Q): HA 4.154 4.154 4.206 -0.052 RESID 123 (Q): C 174.075 174.075 175.048 -0.973 RESID 123 (Q): CA 55.009 55.009 55.553 -0.544 RESID 123 (Q): CB 29.733 29.733 28.896 0.837 RESID 123 (Q): H 6.862 6.862 7.417 -0.555 RESID 124 (K): N 114.431 114.431 114.525 -0.094 RESID 124 (K): HA 4.455 4.455 2.269 2.186 RESID 124 (K): C 174.727 174.727 175.136 -0.409 RESID 124 (K): CA 56.449 56.449 56.399 0.050 RESID 124 (K): CB 28.383 28.383 28.833 -0.450 RESID 124 (K): H 7.238 7.238 7.339 -0.101 RESID 125 (R): N 119.411 119.411 118.714 0.697 RESID 125 (R): HA 4.260 4.260 4.178 0.082 RESID 125 (R): C 177.251 177.251 176.345 0.906 RESID 125 (R): CA 53.573 53.573 54.560 -0.987 RESID 125 (R): CB 28.211 28.211 28.599 -0.388 RESID 125 (R): H 7.651 7.651 7.909 -0.258 RESID 126 (W): N 119.823 119.823 123.551 -3.728 RESID 126 (W): HA 4.322 4.322 4.258 0.064 RESID 126 (W): C 178.830 178.830 177.722 1.108 RESID 126 (W): CA 58.824 58.824 60.460 -1.636 RESID 126 (W): CB 31.461 31.461 29.302 2.159 RESID 126 (W): H 6.865 6.865 7.444 -0.579 RESID 127 (D): N 116.894 116.894 117.699 -0.805 RESID 127 (D): HA 4.400 4.400 4.408 -0.008 RESID 127 (D): C 178.748 178.748 178.526 0.222 RESID 127 (D): CA 57.685 57.685 57.991 -0.306 RESID 127 (D): CB 40.047 40.047 39.878 0.169 RESID 127 (D): H 8.598 8.598 8.860 -0.262 RESID 128 (E): N 120.788 120.788 120.335 0.453 RESID 128 (E): HA 3.974 3.974 4.027 -0.053 RESID 128 (E): C 180.057 180.057 178.231 1.826 RESID 128 (E): CA 59.526 59.526 59.081 0.445 RESID 128 (E): CB 29.871 29.871 28.769 1.102 RESID 128 (E): H 8.191 8.191 8.378 -0.187 RESID 129 (A): N 122.103 122.103 121.999 0.104 RESID 129 (A): HA 3.970 3.970 3.990 -0.020 RESID 129 (A): C 178.495 178.495 179.693 -1.198 RESID 129 (A): CA 55.043 55.043 55.105 -0.062 RESID 129 (A): CB 17.771 17.771 18.157 -0.386 RESID 129 (A): H 8.587 8.587 8.541 0.046 RESID 130 (A): N 119.336 119.336 121.226 -1.890 RESID 130 (A): HA 4.043 4.043 3.957 0.086 RESID 130 (A): C 179.804 179.804 179.682 0.122 RESID 130 (A): CA 55.818 55.818 55.160 0.658 RESID 130 (A): CB 18.896 18.896 18.492 0.404 RESID 130 (A): H 8.235 8.235 8.064 0.171 RESID 131 (V): N 118.685 118.685 118.435 0.250 RESID 131 (V): HA 3.579 3.579 3.424 0.155 RESID 131 (V): C 178.078 178.078 178.284 -0.206 RESID 131 (V): CA 66.319 66.319 66.575 -0.256 RESID 131 (V): CB 32.135 32.135 31.526 0.609 RESID 131 (V): H 7.697 7.697 8.171 -0.474 RESID 132 (N): N 118.648 118.648 117.945 0.703 RESID 132 (N): HA 4.261 4.261 4.488 -0.227 RESID 132 (N): C 178.965 178.965 178.577 0.388 RESID 132 (N): CA 57.172 57.172 55.675 1.497 RESID 132 (N): CB 39.798 39.798 38.171 1.627 RESID 132 (N): H 7.569 7.569 8.073 -0.504 RESID 133 (L): N 120.750 120.750 120.983 -0.233 RESID 133 (L): HA 4.226 4.226 4.241 -0.015 RESID 133 (L): C 179.956 179.956 178.878 1.078 RESID 133 (L): CA 58.077 58.077 57.753 0.324 RESID 133 (L): CB 44.013 44.013 41.829 2.184 RESID 133 (L): H 8.903 8.903 8.499 0.404 RESID 134 (A): N 121.339 121.339 118.331 3.008 RESID 134 (A): HA 3.652 3.652 3.375 0.277 RESID 134 (A): C 176.582 176.582 177.062 -0.480 RESID 134 (A): CA 53.195 53.195 53.358 -0.162 RESID 134 (A): CB 17.536 17.536 18.057 -0.521 RESID 134 (A): H 7.681 7.681 7.369 0.312 RESID 135 (K): N 116.197 116.197 116.322 -0.125 RESID 135 (K): HA 4.370 4.370 4.308 0.062 RESID 135 (K): C 176.573 176.573 176.754 -0.181 RESID 135 (K): CA 55.564 55.564 55.737 -0.173 RESID 135 (K): CB 32.696 32.696 32.738 -0.042 RESID 135 (K): H 7.168 7.168 7.378 -0.210 RESID 136 (S): N 115.115 115.115 115.082 0.033 RESID 136 (S): HA 4.503 4.503 4.577 -0.074 RESID 136 (S): C 174.968 174.968 175.763 -0.795 RESID 136 (S): CA 58.565 58.565 56.903 1.662 RESID 136 (S): CB 66.690 66.690 65.663 1.027 RESID 136 (S): H 7.546 7.546 7.723 -0.177 RESID 137 (R): N 122.827 122.827 123.148 -0.321 RESID 137 (R): HA 4.197 4.197 4.184 0.013 RESID 137 (R): C 178.570 178.570 178.136 0.434 RESID 137 (R): CA 59.338 59.338 59.736 -0.398 RESID 137 (R): CB 29.792 29.792 30.137 -0.345 RESID 137 (R): H 8.786 8.786 9.020 -0.234 RESID 138 (W): N 119.297 119.297 121.532 -2.235 RESID 138 (W): HA 4.078 4.078 4.420 -0.342 RESID 138 (W): C 176.101 176.101 177.355 -1.254 RESID 138 (W): CA 61.807 61.807 59.256 2.551 RESID 138 (W): CB 28.775 28.775 29.190 -0.415 RESID 138 (W): H 8.256 8.256 8.048 0.208 RESID 139 (Y): N 117.950 117.950 119.698 -1.748 RESID 139 (Y): HA 3.116 3.116 3.763 -0.647 RESID 139 (Y): C 175.615 175.615 176.955 -1.340 RESID 139 (Y): CA 60.801 60.801 61.295 -0.495 RESID 139 (Y): CB 38.816 38.816 38.473 0.343 RESID 139 (Y): H 7.786 7.786 7.917 -0.131 RESID 140 (N): N 111.511 111.511 116.678 -5.167 RESID 140 (N): HA 4.251 4.251 4.509 -0.258 RESID 140 (N): C 176.804 176.804 176.715 0.089 RESID 140 (N): CA 55.359 55.359 55.329 0.030 RESID 140 (N): CB 39.590 39.590 38.380 1.210 RESID 140 (N): H 7.115 7.115 8.106 -0.991 RESID 141 (Q): N 117.466 117.466 119.499 -2.033 RESID 141 (Q): HA 4.113 4.113 4.225 -0.112 RESID 141 (Q): CA 57.729 57.729 57.811 -0.082 RESID 141 (Q): CB 29.647 29.647 29.928 -0.281 RESID 141 (Q): H 7.855 7.855 7.984 -0.129 RESID 142 (T): N 110.630 110.630 113.255 -2.625 RESID 142 (T): CA 56.326 56.326 59.823 -3.497 RESID 142 (T): CB 69.490 69.490 69.769 -0.279 RESID 142 (T): H 6.964 6.964 7.799 -0.835 RESID 143 (P): HA 3.661 3.661 3.579 0.082 RESID 143 (P): C 178.494 178.494 177.730 0.764 RESID 143 (P): CA 65.612 65.612 64.212 1.400 RESID 143 (P): CB 31.872 31.872 31.524 0.348 RESID 144 (N): N 116.334 116.334 116.518 -0.184 RESID 144 (N): HA 4.315 4.315 4.369 -0.054 RESID 144 (N): C 177.341 177.341 176.199 1.142 RESID 144 (N): CA 56.668 56.668 55.669 0.999 RESID 144 (N): CB 37.666 37.666 37.634 0.032 RESID 144 (N): H 7.971 7.971 8.553 -0.582 RESID 145 (R): N 121.642 121.642 117.504 4.138 RESID 145 (R): HA 3.930 3.930 4.431 -0.501 RESID 145 (R): C 177.087 177.087 177.797 -0.710 RESID 145 (R): CA 58.135 58.135 58.280 -0.145 RESID 145 (R): CB 31.455 31.455 31.165 0.290 RESID 145 (R): H 7.750 7.750 7.291 0.459 RESID 146 (A): N 119.316 119.316 123.290 -3.974 RESID 146 (A): HA 3.858 3.858 4.256 -0.398 RESID 146 (A): C 179.664 179.664 179.033 0.631 RESID 146 (A): CA 55.541 55.541 55.303 0.238 RESID 146 (A): CB 20.015 20.015 18.163 1.852 RESID 146 (A): H 8.429 8.429 7.747 0.682 RESID 147 (K): N 116.714 116.714 118.252 -1.538 RESID 147 (K): HA 4.041 4.041 4.063 -0.022 RESID 147 (K): C 179.974 179.974 179.130 0.844 RESID 147 (K): CA 60.729 60.729 60.205 0.524 RESID 147 (K): CB 32.788 32.788 32.185 0.603 RESID 147 (K): H 8.253 8.253 7.850 0.403 RESID 148 (R): N 119.234 119.234 119.577 -0.343 RESID 148 (R): HA 3.833 3.833 3.935 -0.102 RESID 148 (R): C 180.146 180.146 178.848 1.298 RESID 148 (R): CA 60.793 60.793 59.141 1.652 RESID 148 (R): CB 30.238 30.238 29.932 0.306 RESID 148 (R): H 7.279 7.279 7.672 -0.393 RESID 149 (V): N 125.307 125.307 120.483 4.824 RESID 149 (V): HA 3.457 3.457 3.779 -0.322 RESID 149 (V): C 178.460 178.460 178.303 0.157 RESID 149 (V): CA 68.168 68.168 66.600 1.568 RESID 149 (V): CB 32.455 32.455 31.978 0.477 RESID 149 (V): H 8.816 8.816 7.668 1.148 RESID 150 (I): N 121.097 121.097 120.954 0.143 RESID 150 (I): HA 3.886 3.886 3.935 -0.049 RESID 150 (I): C 178.378 178.378 178.163 0.215 RESID 150 (I): CA 67.368 67.368 65.858 1.510 RESID 150 (I): CB 37.699 37.699 37.861 -0.162 RESID 150 (I): H 9.547 9.547 8.892 0.655 RESID 151 (T): N 117.959 117.959 116.799 1.160 RESID 151 (T): HA 3.933 3.933 4.034 -0.101 RESID 151 (T): C 176.283 176.283 176.561 -0.278 RESID 151 (T): CA 67.403 67.403 67.645 -0.242 RESID 151 (T): CB 68.172 68.172 68.350 -0.178 RESID 151 (T): H 8.444 8.444 8.527 -0.083 RESID 152 (T): N 122.010 122.010 119.758 2.252 RESID 152 (T): HA 3.944 3.944 4.198 -0.254 RESID 152 (T): C 176.671 176.671 176.313 0.358 RESID 152 (T): CA 67.498 67.498 66.887 0.611 RESID 152 (T): H 7.964 7.964 7.772 0.192 RESID 153 (F): N 120.387 120.387 121.288 -0.901 RESID 153 (F): HA 3.953 3.953 4.115 -0.162 RESID 153 (F): C 178.321 178.321 177.426 0.895 RESID 153 (F): CA 62.709 62.709 61.732 0.977 RESID 153 (F): CB 39.340 39.340 38.428 0.912 RESID 153 (F): H 8.375 8.375 8.265 0.110 RESID 154 (R): N 118.015 118.015 119.603 -1.588 RESID 154 (R): HA 4.070 4.070 4.183 -0.113 RESID 154 (R): C 178.076 178.076 178.508 -0.432 RESID 154 (R): CA 60.362 60.362 59.926 0.436 RESID 154 (R): CB 31.546 31.546 30.578 0.968 RESID 154 (R): H 8.795 8.795 8.434 0.361 RESID 155 (T): N 104.622 104.622 108.828 -4.206 RESID 155 (T): HA 4.252 4.252 4.301 -0.049 RESID 155 (T): C 176.765 176.765 175.756 1.009 RESID 155 (T): CA 62.470 62.470 62.124 0.346 RESID 155 (T): CB 71.330 71.330 69.921 1.409 RESID 155 (T): H 8.169 8.169 7.913 0.256 RESID 156 (G): N 111.689 111.689 112.336 -0.647 RESID 156 (G): C 172.933 172.933 174.176 -1.243 RESID 156 (G): CA 46.167 46.167 45.929 0.238 RESID 156 (G): H 8.491 8.491 8.025 0.466 RESID 157 (T): N 108.301 108.301 110.550 -2.249 RESID 157 (T): HA 4.637 4.637 4.374 0.263 RESID 157 (T): C 174.086 174.086 173.035 1.051 RESID 157 (T): CA 58.748 58.748 59.385 -0.637 RESID 157 (T): CB 72.418 72.418 71.529 0.889 RESID 157 (T): H 7.603 7.603 7.257 0.346 RESID 158 (W): N 118.038 118.038 119.702 -1.664 RESID 158 (W): HA 5.064 5.064 4.944 0.120 RESID 158 (W): C 177.922 177.922 176.870 1.052 RESID 158 (W): CA 56.346 56.346 56.467 -0.121 RESID 158 (W): CB 29.779 29.779 29.354 0.425 RESID 158 (W): H 8.602 8.602 8.602 0.000 RESID 159 (D): N 119.620 119.620 122.148 -2.528 RESID 159 (D): HA 4.193 4.193 4.456 -0.263 RESID 159 (D): C 177.407 177.407 178.093 -0.686 RESID 159 (D): CA 58.779 58.779 57.611 1.168 RESID 159 (D): CB 40.674 40.674 40.243 0.431 RESID 159 (D): H 7.909 7.909 7.841 0.068 RESID 160 (A): N 119.985 119.985 121.161 -1.176 RESID 160 (A): HA 4.201 4.201 4.170 0.031 RESID 160 (A): C 177.362 177.362 177.920 -0.558 RESID 160 (A): CA 53.729 53.729 53.650 0.079 RESID 160 (A): CB 18.618 18.618 18.504 0.114 RESID 160 (A): H 9.187 9.187 8.327 0.860 RESID 161 (Y): N 113.735 113.735 113.283 0.452 RESID 161 (Y): HA 4.247 4.247 4.645 -0.398 RESID 161 (Y): C 175.125 175.125 177.435 -2.310 RESID 161 (Y): CA 58.909 58.909 58.193 0.716 RESID 161 (Y): CB 39.856 39.856 39.379 0.477 RESID 161 (Y): H 8.061 8.061 8.001 0.060 RESID 162 (K): N 119.491 119.491 120.363 -0.872 RESID 162 (K): HA 4.149 4.149 4.233 -0.084 RESID 162 (K): C 176.030 176.030 177.881 -1.851 RESID 162 (K): CA 57.458 57.458 58.395 -0.937 RESID 162 (K): CB 29.128 29.128 32.205 -3.077 RESID 162 (K): H 7.262 7.262 7.665 -0.403 RESID 163 (N): N 117.131 117.131 115.965 1.166 RESID 163 (N): HA 4.590 4.590 4.683 -0.093 RESID 163 (N): C 173.691 173.691 175.327 -1.636 RESID 163 (N): CA 53.884 53.884 53.507 0.377 RESID 163 (N): CB 38.142 38.142 39.062 -0.921 RESID 163 (N): H 8.457 8.457 8.408 0.049 N HA C CA CB H RESID 3 (I): -3.051 0.207 -2.309 -1.374 0.274 0.329 RESID 4 (F): 3.206 -0.160 -0.982 -1.266 -0.218 -0.700 RESID 5 (E): -1.281 -0.123 -0.680 -0.512 0.949 -0.703 RESID 6 (M): -2.395 -0.449 -0.940 -0.255 1.907 -0.430 RESID 7 (L): -1.755 0.039 -0.169 0.208 0.678 -0.244 RESID 8 (R): 0.667 -0.298 1.244 1.913 0.264 0.034 RESID 9 (I): 2.231 -0.209 0.557 0.462 0.205 -0.332 RESID 10 (D): 0.489 -0.222 0.262 1.918 0.719 -0.026 RESID 11 (E): -0.502 0.049 0.988 -0.144 -0.681 0.607 RESID 12 (G): 1.362 ----- -1.844 -0.313 ----- -0.408 RESID 13 (L): -3.916 -0.578 0.449 0.051 -0.766 -0.459 RESID 14 (R): 1.639 0.029 0.076 -0.616 0.387 -0.013 RESID 15 (L): 1.786 -0.041 -2.238 -0.298 -2.535 0.173 RESID 16 (K): -4.304 0.098 -0.677 -0.327 0.734 -0.193 RESID 17 (I): -5.403 -0.176 -1.660 0.485 1.112 -0.700 RESID 18 (Y): 2.046 -0.037 -0.821 0.317 0.608 0.257 RESID 19 (K): 1.670 -0.012 -0.395 0.106 0.351 -0.151 RESID 20 (D): 1.258 -0.151 -0.247 -0.374 -0.696 -0.310 RESID 21 (T): 0.414 -0.084 0.206 0.220 0.009 -0.750 RESID 22 (E): 0.528 -0.063 -0.993 0.482 0.317 -0.050 RESID 23 (G): 0.016 ----- -0.522 -0.082 ----- 0.030 RESID 24 (Y): 1.075 0.372 1.760 -1.209 -0.764 0.061 RESID 25 (Y): -0.793 0.056 -0.874 -0.204 2.023 -0.192 RESID 26 (T): 2.608 0.159 7.671 -0.237 0.060 0.310 RESID 27 (I): -0.184 0.039 -2.188 0.720 1.158 0.322 RESID 28 (G): -0.631 ----- 0.578 -0.075 ----- -0.244 RESID 29 (I): 8.201 0.407 0.056 -1.569 -0.872 1.495 RESID 30 (G): -4.315 ----- -1.096 1.159 ----- -0.264 RESID 31 (H): -4.398 -0.301 -1.079 1.980 -2.294 -0.110 RESID 32 (L): 3.523 0.127 0.873 0.426 -0.246 -0.375 RESID 33 (L): -0.663 0.103 -0.974 -0.191 0.373 0.312 RESID 34 (T): 0.502 0.103 -0.617 -1.091 -3.972 -0.095 RESID 35 (K): 2.519 0.282 -0.027 0.462 0.110 0.280 RESID 36 (S): 1.745 ----- ----- 0.734 0.277 0.905 RESID 37 (P): ----- 0.257 0.381 0.288 -1.287 ----- RESID 38 (S): 0.220 0.135 -0.906 -0.190 0.028 0.445 RESID 39 (L): 2.304 0.009 0.875 0.118 -0.360 0.127 RESID 40 (N): -0.673 -0.076 0.793 0.364 0.094 0.038 RESID 41 (A): 0.991 0.201 0.946 -0.057 -0.478 0.118 RESID 42 (A): -0.193 -0.117 -0.609 0.436 0.500 -0.281 RESID 43 (K): -0.824 -0.235 -1.406 0.947 0.291 0.130 RESID 44 (S): -1.182 0.092 1.289 0.372 0.171 -0.248 RESID 45 (E): -0.877 0.068 0.191 -0.568 0.026 0.111 RESID 46 (L): 0.551 -0.119 -1.006 -0.534 -0.040 -0.028 RESID 47 (D): 0.541 0.272 1.802 -0.099 -0.223 0.130 RESID 48 (K): 0.737 -0.057 -0.104 0.314 0.114 -0.182 RESID 49 (A): -0.671 -0.054 0.191 -0.075 -0.734 -0.039 RESID 50 (I): -1.140 0.028 -0.003 -1.945 -1.131 0.611 RESID 51 (G): -0.552 ----- -0.005 0.769 ----- -0.038 RESID 52 (R): -1.029 0.035 -1.001 0.266 -0.099 0.025 RESID 53 (N): -4.784 -0.250 0.497 0.328 -1.031 -0.445 RESID 54 (T): 1.574 -0.197 2.586 2.813 -0.005 0.260 RESID 55 (N): 1.582 -0.308 0.104 2.396 -0.069 1.085 RESID 56 (G): -5.199 ----- -0.834 0.020 ----- 0.863 RESID 57 (V): 1.429 -0.163 0.093 1.329 0.528 0.022 RESID 58 (I): -4.596 -0.247 0.162 0.721 -0.057 -0.513 RESID 59 (T): -3.407 -0.030 1.616 -0.287 1.122 -0.375 RESID 60 (K): -0.252 -0.121 -0.094 0.298 -0.251 0.278 RESID 61 (D): -0.902 -0.042 0.584 -0.169 0.343 -0.300 RESID 62 (E): 1.416 -0.180 0.070 -0.065 -0.114 -0.182 RESID 63 (A): -1.534 -0.078 0.945 -0.592 0.088 0.099 RESID 64 (E): 1.916 -0.094 -1.074 0.338 -0.518 0.021 RESID 65 (K): 0.655 0.060 0.600 0.479 -0.093 -0.154 RESID 66 (L): -0.575 0.018 -1.167 -0.395 0.771 -0.281 RESID 67 (F): -1.193 0.928 -0.122 -0.869 1.042 -0.388 RESID 68 (N): 0.646 -0.107 1.216 0.529 -0.098 -0.056 RESID 69 (Q): -0.353 0.196 0.507 -0.253 -0.138 -0.313 RESID 70 (D): 2.358 0.051 1.125 -0.318 -0.107 0.311 RESID 71 (V): 4.846 0.142 -0.366 1.230 0.367 0.690 RESID 72 (D): -0.750 0.123 0.384 0.023 1.003 -0.535 RESID 73 (A): -1.662 -0.029 0.938 0.031 0.318 0.030 RESID 74 (A): 1.634 0.199 -0.508 -0.055 0.002 0.220 RESID 75 (V): -0.963 -0.030 0.142 0.101 0.357 0.258 RESID 76 (R): -1.579 -0.090 -0.097 -0.053 0.407 -0.302 RESID 77 (G): -1.586 ----- 0.318 -0.049 ----- -0.116 RESID 78 (I): -0.044 -0.048 -1.076 0.505 0.087 -0.159 RESID 79 (L): -2.340 -0.262 0.556 0.266 -0.180 -0.105 RESID 80 (R): 0.219 -0.059 -0.719 -0.118 -0.230 0.035 RESID 81 (N): 2.198 -0.042 -0.613 0.205 -0.521 0.005 RESID 82 (A): -1.621 -0.104 0.269 0.319 0.142 -0.195 RESID 83 (K): -3.153 -0.019 -1.285 -1.004 -0.184 -0.188 RESID 84 (L): -4.446 -0.036 0.051 -0.614 0.831 -1.025 RESID 85 (K): 0.087 ----- ----- 0.520 -0.536 0.001 RESID 86 (P): ----- 0.131 0.866 0.017 -0.329 ----- RESID 87 (V): -2.707 0.019 0.184 -0.876 -0.295 -0.392 RESID 88 (Y): 1.879 -0.195 -0.844 1.022 1.284 -0.258 RESID 89 (D): -0.574 -0.053 -0.318 -0.661 0.433 0.128 RESID 90 (S): -0.702 0.095 -0.557 -0.014 1.151 -0.261 RESID 91 (L): -0.114 -0.098 -0.440 1.058 -0.310 0.118 RESID 92 (D): -5.815 0.086 -1.354 -1.382 0.691 -1.017 RESID 93 (A): -2.281 -0.304 0.141 1.414 0.449 0.143 RESID 94 (V): 0.538 -0.207 -0.745 -0.066 -0.197 -0.006 RESID 95 (R): 0.454 -0.385 -0.373 1.007 0.450 -0.375 RESID 96 (R): -1.279 -0.329 -0.562 1.260 0.816 0.242 RESID 97 (A): -1.151 -0.021 -0.127 0.096 0.020 -0.438 RESID 98 (A): -2.058 -0.212 -1.808 0.865 -1.643 -0.160 RESID 99 (A): -1.175 -0.585 -1.545 0.196 -0.430 0.018 RESID 100 (I): -2.080 -0.196 -0.847 -0.890 -0.721 -0.152 RESID 101 (N): -1.335 -0.445 0.018 0.754 0.191 -0.119 RESID 102 (M): -4.618 -0.288 -0.086 2.818 0.650 -0.363 RESID 103 (V): -3.972 -0.362 -0.006 -0.590 -0.579 -0.017 RESID 104 (F): 4.944 -0.126 0.999 0.028 -0.340 0.405 RESID 105 (Q): 4.088 -0.721 -1.083 1.529 -2.921 1.029 RESID 106 (M): -2.551 -0.200 0.311 0.096 -2.061 1.286 RESID 107 (G): -3.391 ----- -0.171 1.742 ----- -0.587 RESID 108 (E): 3.776 0.055 0.885 -0.032 0.596 -0.064 RESID 109 (T): -2.005 0.095 2.026 -1.027 -0.327 0.415 RESID 110 (G): 6.518 ----- -0.009 1.066 ----- 0.843 RESID 111 (V): -2.571 -0.209 2.087 0.876 0.194 -0.060 RESID 112 (A): 2.144 0.086 0.878 0.165 0.053 0.155 RESID 113 (A): 0.379 -0.163 0.011 0.930 -0.781 0.214 RESID 114 (F): -0.153 -0.215 0.371 -0.144 0.174 -0.448 RESID 115 (T): -1.240 -0.391 0.245 0.190 -0.039 -0.102 RESID 116 (N): 0.390 -0.101 -0.153 2.074 0.364 0.448 RESID 117 (S): -0.694 0.009 0.429 1.010 0.429 -0.191 RESID 118 (L): -0.712 ----- ----- ----- 0.285 0.156 RESID 119 (P): ----- 0.113 0.530 0.260 -0.387 ----- RESID 120 (M): -3.055 -0.161 -0.286 1.046 1.110 -0.709 RESID 121 (L): -1.429 -0.078 0.340 -0.590 0.899 -0.154 RESID 122 (Q): 0.204 -0.166 -1.054 0.617 0.009 0.366 RESID 123 (Q): -2.265 -0.052 -0.973 -0.544 0.837 -0.555 RESID 124 (K): -0.094 2.186 -0.409 0.050 -0.450 -0.101 RESID 125 (R): 0.697 0.082 0.906 -0.987 -0.388 -0.258 RESID 126 (W): -3.728 0.064 1.108 -1.636 2.159 -0.579 RESID 127 (D): -0.805 -0.008 0.222 -0.306 0.169 -0.262 RESID 128 (E): 0.453 -0.053 1.826 0.445 1.102 -0.187 RESID 129 (A): 0.104 -0.020 -1.198 -0.062 -0.386 0.046 RESID 130 (A): -1.890 0.086 0.122 0.658 0.404 0.171 RESID 131 (V): 0.250 0.155 -0.206 -0.256 0.609 -0.474 RESID 132 (N): 0.703 -0.227 0.388 1.497 1.627 -0.504 RESID 133 (L): -0.233 -0.015 1.078 0.324 2.184 0.404 RESID 134 (A): 3.008 0.277 -0.480 -0.162 -0.521 0.312 RESID 135 (K): -0.125 0.062 -0.181 -0.173 -0.042 -0.210 RESID 136 (S): 0.033 -0.074 -0.795 1.662 1.027 -0.177 RESID 137 (R): -0.321 0.013 0.434 -0.398 -0.345 -0.234 RESID 138 (W): -2.235 -0.342 -1.254 2.551 -0.415 0.208 RESID 139 (Y): -1.748 -0.647 -1.340 -0.495 0.343 -0.131 RESID 140 (N): -5.167 -0.258 0.089 0.030 1.210 -0.991 RESID 141 (Q): -2.033 -0.112 ----- -0.082 -0.281 -0.129 RESID 142 (T): -2.625 ----- ----- -3.497 -0.279 -0.835 RESID 143 (P): ----- 0.082 0.764 1.400 0.348 ----- RESID 144 (N): -0.184 -0.054 1.142 0.999 0.032 -0.582 RESID 145 (R): 4.138 -0.501 -0.710 -0.145 0.290 0.459 RESID 146 (A): -3.974 -0.398 0.631 0.238 1.852 0.682 RESID 147 (K): -1.538 -0.022 0.844 0.524 0.603 0.403 RESID 148 (R): -0.343 -0.102 1.298 1.652 0.306 -0.393 RESID 149 (V): 4.824 -0.322 0.157 1.568 0.477 1.148 RESID 150 (I): 0.143 -0.049 0.215 1.510 -0.162 0.655 RESID 151 (T): 1.160 -0.101 -0.278 -0.242 -0.178 -0.083 RESID 152 (T): 2.252 -0.254 0.358 0.611 ----- 0.192 RESID 153 (F): -0.901 -0.162 0.895 0.977 0.912 0.110 RESID 154 (R): -1.588 -0.113 -0.432 0.436 0.968 0.361 RESID 155 (T): -4.206 -0.049 1.009 0.346 1.409 0.256 RESID 156 (G): -0.647 ----- -1.243 0.238 ----- 0.466 RESID 157 (T): -2.249 0.263 1.051 -0.637 0.889 0.346 RESID 158 (W): -1.664 0.120 1.052 -0.121 0.425 0.000 RESID 159 (D): -2.528 -0.263 -0.686 1.168 0.431 0.068 RESID 160 (A): -1.176 0.031 -0.558 0.079 0.114 0.860 RESID 161 (Y): 0.452 -0.398 -2.310 0.716 0.477 0.060 RESID 162 (K): -0.872 -0.084 -1.851 -0.937 -3.077 -0.403 RESID 163 (N): 1.166 -0.093 -1.636 0.377 -0.921 0.049 DATA CS_STAT_INFO N RMS: 2.386 ppm Count: 158 Average Difference: 0.445 +/- 2.352 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 167 Average Difference: 0.040 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 1.116 ppm Count: 157 Average Difference: 0.021 +/- 1.119 ppm DATA CS_STAT_INFO CA RMS: 0.917 ppm Count: 161 Average Difference: -0.215 +/- 0.894 ppm DATA CS_STAT_INFO CB RMS: 0.893 ppm Count: 151 Average Difference: -0.083 +/- 0.893 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 158 Average Difference: 0.017 +/- 0.433 ppm