For BMRB entry 19152: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.257 4.257 4.566 -0.309 RESID 2 (A): C 173.331 173.331 176.046 -2.715 RESID 2 (A): CA 51.641 51.641 52.310 -0.670 RESID 2 (A): CB 20.315 20.315 20.383 -0.068 RESID 3 (E): N 122.603 122.603 117.905 4.698 RESID 3 (E): HA 5.295 5.295 4.805 0.490 RESID 3 (E): C 174.634 174.634 175.082 -0.448 RESID 3 (E): CA 55.952 55.952 55.252 0.700 RESID 3 (E): CB 31.825 31.825 32.851 -1.026 RESID 4 (I): N 121.108 121.108 122.867 -1.759 RESID 4 (I): HA 5.092 5.092 4.871 0.221 RESID 4 (I): C 175.485 175.485 175.600 -0.115 RESID 4 (I): CA 59.930 59.930 58.191 1.739 RESID 4 (I): CB 43.739 43.739 39.222 4.516 RESID 4 (I): H 8.850 8.850 8.587 0.263 RESID 5 (G): N 120.022 120.022 114.051 5.971 RESID 5 (G): C 171.252 171.252 172.255 -1.003 RESID 5 (G): CA 43.910 43.910 43.670 0.240 RESID 5 (G): H 8.366 8.366 7.665 0.701 RESID 6 (I): N 127.376 127.376 125.605 1.771 RESID 6 (I): HA 5.249 5.249 4.687 0.562 RESID 6 (I): C 173.960 173.960 174.469 -0.509 RESID 6 (I): CA 60.061 60.061 59.869 0.192 RESID 6 (I): CB 38.103 38.103 38.295 -0.192 RESID 6 (I): H 9.039 9.039 8.623 0.416 RESID 7 (F): N 127.723 127.723 126.886 0.837 RESID 7 (F): HA 4.728 4.728 4.912 -0.184 RESID 7 (F): C 174.461 174.461 174.906 -0.445 RESID 7 (F): CA 58.422 58.422 57.293 1.129 RESID 7 (F): CB 42.067 42.067 40.493 1.574 RESID 7 (F): H 8.921 8.921 8.968 -0.047 RESID 8 (V): N 122.014 122.014 121.305 0.709 RESID 8 (V): HA 4.867 4.867 5.131 -0.264 RESID 8 (V): C 175.511 175.511 176.090 -0.579 RESID 8 (V): CA 62.310 62.310 60.150 2.160 RESID 8 (V): CB 34.160 34.160 34.604 -0.444 RESID 8 (V): H 7.255 7.255 8.266 -1.011 RESID 9 (G): N 117.003 117.003 114.750 2.253 RESID 9 (G): C 171.067 171.067 172.533 -1.466 RESID 9 (G): CA 44.730 44.730 44.410 0.320 RESID 9 (G): H 9.405 9.405 8.527 0.878 RESID 10 (T): N 117.936 117.936 118.610 -0.674 RESID 10 (T): HA 5.116 5.116 4.940 0.176 RESID 10 (T): C 171.636 171.636 173.479 -1.843 RESID 10 (T): CA 59.660 59.660 60.186 -0.526 RESID 10 (T): CB 71.876 71.876 71.079 0.797 RESID 10 (T): H 7.467 7.467 8.224 -0.757 RESID 11 (M): N 130.850 130.850 121.457 9.393 RESID 11 (M): HA 4.596 4.596 4.784 -0.188 RESID 11 (M): C 177.484 177.484 175.309 2.175 RESID 11 (M): CA 55.740 55.740 56.002 -0.262 RESID 11 (M): CB 32.470 32.470 34.014 -1.544 RESID 11 (M): H 11.078 11.078 9.061 2.017 RESID 12 (Y): N 119.681 119.681 117.510 2.171 RESID 12 (Y): HA 4.936 4.936 4.694 0.242 RESID 12 (Y): C 176.883 176.883 176.742 0.141 RESID 12 (Y): CA 56.400 56.400 58.461 -2.061 RESID 12 (Y): CB 38.390 38.390 39.951 -1.561 RESID 12 (Y): H 8.626 8.626 8.037 0.589 RESID 13 (G): N 110.685 110.685 108.170 2.515 RESID 13 (G): C 176.800 176.800 175.350 1.450 RESID 13 (G): CA 46.048 46.048 45.560 0.488 RESID 13 (G): H 8.392 8.392 8.421 -0.029 RESID 14 (N): N 130.657 130.657 120.220 10.437 RESID 14 (N): HA 4.432 4.432 4.581 -0.149 RESID 14 (N): C 178.769 178.769 177.190 1.579 RESID 14 (N): CA 58.504 58.504 56.205 2.299 RESID 14 (N): CB 38.367 38.367 38.500 -0.133 RESID 14 (N): H 11.051 11.051 8.489 2.562 RESID 15 (S): N 119.853 119.853 115.101 4.752 RESID 15 (S): HA 3.833 3.833 4.163 -0.330 RESID 15 (S): C 175.973 175.973 175.885 0.088 RESID 15 (S): CA 62.590 62.590 60.824 1.766 RESID 15 (S): CB 63.883 63.883 62.984 0.899 RESID 15 (S): H 11.191 11.191 8.264 2.927 RESID 16 (L): N 119.295 119.295 123.906 -4.611 RESID 16 (L): HA 4.018 4.018 4.118 -0.100 RESID 16 (L): C 176.898 176.898 177.989 -1.091 RESID 16 (L): CA 57.352 57.352 57.242 0.110 RESID 16 (L): CB 41.722 41.722 41.785 -0.063 RESID 16 (L): H 6.422 6.422 7.749 -1.327 RESID 17 (L): N 122.509 122.509 119.672 2.837 RESID 17 (L): HA 4.232 4.232 4.010 0.222 RESID 17 (L): C 179.688 179.688 178.733 0.955 RESID 17 (L): CA 58.723 58.723 57.868 0.855 RESID 17 (L): CB 40.829 40.829 41.735 -0.906 RESID 17 (L): H 7.549 7.549 7.984 -0.435 RESID 18 (V): N 118.755 118.755 118.725 0.030 RESID 18 (V): HA 3.289 3.289 3.647 -0.358 RESID 18 (V): C 178.607 178.607 177.760 0.847 RESID 18 (V): CA 67.060 67.060 66.239 0.821 RESID 18 (V): CB 31.220 31.220 31.074 0.146 RESID 18 (V): H 7.888 7.888 7.444 0.444 RESID 19 (A): N 123.221 123.221 122.253 0.968 RESID 19 (A): HA 3.788 3.788 3.955 -0.167 RESID 19 (A): C 178.395 178.395 179.709 -1.314 RESID 19 (A): CA 55.590 55.590 55.411 0.179 RESID 19 (A): CB 20.480 20.480 18.051 2.429 RESID 19 (A): H 8.225 8.225 8.168 0.057 RESID 20 (E): N 119.581 119.581 118.978 0.603 RESID 20 (E): HA 4.033 4.033 3.902 0.131 RESID 20 (E): C 181.070 181.070 179.277 1.793 RESID 20 (E): CA 59.740 59.740 59.728 0.012 RESID 20 (E): CB 29.030 29.030 29.462 -0.431 RESID 21 (E): N 122.380 122.380 119.182 3.198 RESID 21 (E): HA 4.032 4.032 4.059 -0.027 RESID 21 (E): C 179.510 179.510 178.941 0.569 RESID 21 (E): CA 59.445 59.445 59.153 0.292 RESID 21 (E): CB 29.231 29.231 29.242 -0.011 RESID 22 (A): N 122.395 122.395 122.674 -0.279 RESID 22 (A): HA 4.059 4.059 3.995 0.064 RESID 22 (A): C 178.942 178.942 179.272 -0.330 RESID 22 (A): CA 54.750 54.750 55.553 -0.804 RESID 22 (A): CB 18.000 18.000 18.069 -0.069 RESID 22 (A): H 8.434 8.434 8.571 -0.137 RESID 23 (E): N 120.013 120.013 118.997 1.016 RESID 23 (E): HA 3.426 3.426 3.929 -0.503 RESID 23 (E): C 178.413 178.413 178.806 -0.393 RESID 23 (E): CA 60.410 60.410 59.483 0.927 RESID 23 (E): CB 28.910 28.910 29.618 -0.708 RESID 24 (A): N 122.821 122.821 122.666 0.155 RESID 24 (A): HA 4.058 4.058 4.061 -0.003 RESID 24 (A): C 181.090 181.090 179.865 1.225 RESID 24 (A): CA 55.550 55.550 55.212 0.338 RESID 24 (A): CB 18.070 18.070 18.247 -0.177 RESID 24 (A): H 7.451 7.451 7.943 -0.492 RESID 25 (I): N 121.721 121.721 119.209 2.512 RESID 25 (I): HA 3.684 3.684 3.625 0.059 RESID 25 (I): C 178.484 178.484 178.081 0.403 RESID 25 (I): CA 65.173 65.173 65.808 -0.635 RESID 25 (I): CB 39.134 39.134 38.016 1.118 RESID 25 (I): H 7.683 7.683 8.324 -0.641 RESID 26 (L): N 120.008 120.008 120.715 -0.707 RESID 26 (L): HA 4.175 4.175 4.230 -0.055 RESID 26 (L): C 179.957 179.957 179.539 0.418 RESID 26 (L): CA 58.030 58.030 57.943 0.087 RESID 26 (L): CB 41.210 41.210 42.045 -0.835 RESID 26 (L): H 8.626 8.626 8.023 0.603 RESID 27 (T): N 118.391 118.391 115.808 2.583 RESID 27 (T): HA 4.545 4.545 4.166 0.379 RESID 27 (T): C 179.074 179.074 176.463 2.611 RESID 27 (T): CA 65.946 65.946 66.690 -0.744 RESID 27 (T): CB 68.620 68.620 68.552 0.068 RESID 27 (T): H 8.782 8.782 8.273 0.509 RESID 28 (A): N 126.965 126.965 122.497 4.468 RESID 28 (A): HA 4.212 4.212 4.144 0.068 RESID 28 (A): C 179.423 179.423 179.308 0.115 RESID 28 (A): CA 54.860 54.860 54.308 0.552 RESID 28 (A): CB 17.650 17.650 18.306 -0.656 RESID 28 (A): H 7.787 7.787 8.048 -0.261 RESID 29 (Q): N 116.223 116.223 116.621 -0.398 RESID 29 (Q): HA 4.132 4.132 4.128 0.004 RESID 29 (Q): C 176.526 176.526 177.019 -0.493 RESID 29 (Q): CA 56.660 56.660 56.994 -0.334 RESID 29 (Q): CB 29.336 29.336 29.496 -0.160 RESID 29 (Q): H 7.359 7.359 8.097 -0.738 RESID 30 (G): N 106.607 106.607 105.082 1.525 RESID 30 (G): C 174.813 174.813 174.403 0.410 RESID 30 (G): CA 44.470 44.470 44.529 -0.059 RESID 30 (G): H 7.900 7.900 7.698 0.202 RESID 31 (H): N 120.071 120.071 119.982 0.089 RESID 31 (H): HA 4.835 4.835 4.637 0.198 RESID 31 (H): C 174.690 174.690 175.369 -0.679 RESID 31 (H): CA 55.940 55.940 56.186 -0.246 RESID 31 (H): CB 32.220 32.220 30.282 1.938 RESID 31 (H): H 7.556 7.556 7.990 -0.434 RESID 32 (K): N 122.416 122.416 125.269 -2.853 RESID 32 (K): HA 4.729 4.729 4.301 0.428 RESID 32 (K): C 174.518 174.518 175.371 -0.853 RESID 32 (K): CA 54.906 54.906 54.901 0.005 RESID 32 (K): CB 32.927 32.927 30.998 1.929 RESID 33 (A): N 130.747 130.747 128.435 2.312 RESID 33 (A): HA 5.841 5.841 4.976 0.865 RESID 33 (A): C 175.582 175.582 177.132 -1.550 RESID 33 (A): CA 50.024 50.024 51.581 -1.556 RESID 33 (A): CB 22.439 22.439 20.184 2.255 RESID 33 (A): H 8.813 8.813 8.084 0.729 RESID 34 (T): N 117.711 117.711 116.772 0.939 RESID 34 (T): HA 4.360 4.360 4.565 -0.205 RESID 34 (T): C 171.283 171.283 172.853 -1.570 RESID 34 (T): CA 61.832 61.832 62.024 -0.192 RESID 34 (T): CB 71.968 71.968 71.065 0.903 RESID 34 (T): H 7.793 7.793 8.609 -0.816 RESID 35 (V): N 127.185 127.185 125.875 1.310 RESID 35 (V): HA 4.159 4.159 4.436 -0.277 RESID 35 (V): C 174.646 174.646 174.466 0.180 RESID 35 (V): CA 62.061 62.061 60.921 1.140 RESID 35 (V): CB 32.673 32.673 32.966 -0.293 RESID 35 (V): H 8.468 8.468 8.783 -0.315 RESID 36 (F): N 128.203 128.203 126.297 1.906 RESID 36 (F): HA 4.551 4.551 4.875 -0.324 RESID 36 (F): C 174.274 174.274 175.162 -0.888 RESID 36 (F): CA 57.868 57.868 56.853 1.015 RESID 36 (F): CB 40.423 40.423 39.721 0.702 RESID 36 (F): H 9.135 9.135 8.929 0.206 RESID 37 (E): N 124.111 124.111 121.611 2.500 RESID 37 (E): HA 4.450 4.450 4.098 0.352 RESID 37 (E): C 176.015 176.015 175.986 0.029 RESID 37 (E): CA 55.617 55.617 58.099 -2.482 RESID 37 (E): CB 31.744 31.744 30.007 1.737 RESID 38 (D): N 121.124 121.124 119.757 1.367 RESID 38 (D): HA 4.897 4.897 5.045 -0.148 RESID 38 (D): C 174.013 174.013 174.329 -0.316 RESID 38 (D): CA 54.494 54.494 50.802 3.692 RESID 38 (D): CB 40.735 40.735 41.237 -0.502 RESID 39 (P): HA 4.646 4.646 4.589 0.057 RESID 39 (P): C 176.323 176.323 176.009 0.314 RESID 39 (P): CA 63.233 63.233 63.007 0.226 RESID 39 (P): CB 34.473 34.473 33.408 1.065 RESID 40 (E): N 119.725 119.725 117.978 1.747 RESID 40 (E): HA 4.719 4.719 4.537 0.182 RESID 40 (E): C 177.896 177.896 177.218 0.678 RESID 40 (E): CA 53.830 53.830 55.001 -1.171 RESID 40 (E): CB 33.505 33.505 32.897 0.608 RESID 41 (L): N 124.500 124.500 124.770 -0.270 RESID 41 (L): HA 3.899 3.899 4.008 -0.109 RESID 41 (L): C 178.785 178.785 177.998 0.787 RESID 41 (L): CA 58.544 58.544 58.684 -0.140 RESID 41 (L): CB 41.674 41.674 42.176 -0.502 RESID 41 (L): H 9.202 9.202 9.051 0.151 RESID 42 (S): N 111.207 111.207 113.912 -2.705 RESID 42 (S): HA 4.013 4.013 4.200 -0.187 RESID 42 (S): C 176.393 176.393 175.122 1.271 RESID 42 (S): CA 61.564 61.564 61.074 0.490 RESID 42 (S): CB 60.532 60.532 62.714 -2.182 RESID 42 (S): H 8.412 8.412 8.532 -0.120 RESID 43 (D): N 120.569 120.569 120.247 0.322 RESID 43 (D): HA 4.460 4.460 4.746 -0.286 RESID 43 (D): C 176.219 176.219 176.526 -0.307 RESID 43 (D): CA 56.920 56.920 55.310 1.610 RESID 43 (D): CB 42.830 42.830 41.135 1.696 RESID 44 (W): N 119.197 119.197 122.081 -2.884 RESID 44 (W): HA 4.215 4.215 4.333 -0.118 RESID 44 (W): C 177.212 177.212 178.117 -0.905 RESID 44 (W): CA 59.458 59.458 59.313 0.145 RESID 44 (W): CB 30.394 30.394 30.512 -0.118 RESID 44 (W): H 7.441 7.441 7.645 -0.204 RESID 45 (L): N 115.001 115.001 122.708 -7.707 RESID 45 (L): HA 4.175 4.175 4.599 -0.424 RESID 45 (L): C 176.359 176.359 175.757 0.602 RESID 45 (L): CA 59.501 59.501 59.219 0.282 RESID 45 (L): CB 39.363 39.363 38.927 0.436 RESID 45 (L): H 7.590 7.590 8.525 -0.935 RESID 46 (P): HA 4.373 4.373 4.145 0.228 RESID 46 (P): C 176.821 176.821 177.236 -0.415 RESID 46 (P): CA 65.173 65.173 65.240 -0.067 RESID 46 (P): CB 31.628 31.628 30.698 0.930 RESID 47 (Y): N 114.318 114.318 113.913 0.405 RESID 47 (Y): HA 4.147 4.147 4.645 -0.498 RESID 47 (Y): C 175.807 175.807 177.291 -1.484 RESID 47 (Y): CA 59.193 59.193 57.638 1.555 RESID 47 (Y): CB 38.091 38.091 38.129 -0.038 RESID 47 (Y): H 8.276 8.276 7.595 0.681 RESID 48 (Q): N 117.482 117.482 120.450 -2.968 RESID 48 (Q): HA 3.875 3.875 4.006 -0.131 RESID 48 (Q): C 174.396 174.396 177.072 -2.676 RESID 48 (Q): CA 60.000 60.000 59.235 0.765 RESID 48 (Q): CB 30.961 30.961 28.443 2.518 RESID 48 (Q): H 7.313 7.313 7.483 -0.170 RESID 49 (D): N 115.298 115.298 115.306 -0.008 RESID 49 (D): HA 4.703 4.703 4.583 0.120 RESID 49 (D): C 176.365 176.365 176.052 0.313 RESID 49 (D): CA 51.804 51.804 54.578 -2.774 RESID 49 (D): CB 40.204 40.204 40.883 -0.679 RESID 50 (K): N 124.506 124.506 118.110 6.396 RESID 50 (K): HA 4.593 4.593 4.699 -0.106 RESID 50 (K): C 173.073 173.073 175.354 -2.281 RESID 50 (K): CA 54.603 54.603 55.530 -0.927 RESID 50 (K): CB 33.504 33.504 35.237 -1.733 RESID 51 (Y): N 119.088 119.088 115.797 3.291 RESID 51 (Y): HA 6.079 6.079 5.616 0.463 RESID 51 (Y): C 175.893 175.893 175.076 0.817 RESID 51 (Y): CA 56.407 56.407 57.110 -0.703 RESID 51 (Y): CB 42.658 42.658 43.108 -0.449 RESID 51 (Y): H 7.772 7.772 8.014 -0.242 RESID 52 (V): N 112.744 112.744 113.721 -0.977 RESID 52 (V): HA 5.485 5.485 5.202 0.283 RESID 52 (V): C 173.932 173.932 173.632 0.300 RESID 52 (V): CA 58.843 58.843 59.422 -0.579 RESID 52 (V): CB 36.318 36.318 35.922 0.396 RESID 52 (V): H 8.636 8.636 8.863 -0.227 RESID 53 (L): N 124.951 124.951 120.277 4.674 RESID 53 (L): HA 4.902 4.902 5.477 -0.575 RESID 53 (L): C 175.011 175.011 174.110 0.901 RESID 53 (L): CA 52.768 52.768 54.417 -1.649 RESID 53 (L): CB 45.254 45.254 46.568 -1.314 RESID 53 (L): H 9.163 9.163 9.003 0.160 RESID 54 (V): N 128.590 128.590 122.249 6.341 RESID 54 (V): HA 4.427 4.427 4.953 -0.526 RESID 54 (V): C 173.920 173.920 174.572 -0.652 RESID 54 (V): CA 62.000 62.000 61.176 0.824 RESID 54 (V): CB 32.659 32.659 34.881 -2.222 RESID 54 (V): H 8.635 8.635 8.712 -0.077 RESID 55 (V): N 128.366 128.366 127.496 0.870 RESID 55 (V): HA 5.130 5.130 4.916 0.214 RESID 55 (V): C 174.780 174.780 174.953 -0.173 RESID 55 (V): CA 59.759 59.759 60.963 -1.204 RESID 55 (V): CB 32.870 32.870 32.181 0.689 RESID 55 (V): H 8.592 8.592 9.033 -0.441 RESID 56 (T): N 117.480 117.480 123.246 -5.766 RESID 56 (T): HA 6.170 6.170 5.239 0.931 RESID 56 (T): C 172.940 172.940 173.491 -0.551 RESID 56 (T): CA 58.470 58.470 60.530 -2.060 RESID 56 (T): CB 70.116 70.116 72.403 -2.287 RESID 56 (T): H 8.400 8.400 8.853 -0.453 RESID 57 (S): N 127.922 127.922 115.584 12.338 RESID 57 (S): HA 5.474 5.474 5.309 0.165 RESID 57 (S): C 173.902 173.902 173.095 0.807 RESID 57 (S): CA 56.692 56.692 56.822 -0.130 RESID 57 (S): CB 64.142 64.142 65.603 -1.461 RESID 57 (S): H 8.061 8.061 8.396 -0.335 RESID 58 (T): N 108.858 108.858 115.999 -7.141 RESID 58 (T): HA 4.441 4.441 5.172 -0.731 RESID 58 (T): C 172.910 172.910 174.156 -1.246 RESID 58 (T): CA 62.079 62.079 61.399 0.680 RESID 58 (T): CB 72.387 72.387 71.980 0.407 RESID 58 (T): H 6.312 6.312 8.369 -2.057 RESID 59 (T): N 122.985 122.985 116.230 6.755 RESID 59 (T): HA 3.349 3.349 4.658 -1.309 RESID 59 (T): C 172.660 172.660 173.838 -1.178 RESID 59 (T): CA 58.528 58.528 60.503 -1.975 RESID 59 (T): CB 69.981 69.981 71.199 -1.218 RESID 59 (T): H 8.799 8.799 8.811 -0.012 RESID 60 (G): N 107.060 107.060 109.273 -2.213 RESID 60 (G): C 175.153 175.153 175.025 0.128 RESID 60 (G): CA 47.536 47.536 46.776 0.760 RESID 60 (G): H 8.141 8.141 8.386 -0.245 RESID 61 (Q): N 121.782 121.782 123.148 -1.366 RESID 61 (Q): HA 4.443 4.443 4.263 0.180 RESID 61 (Q): C 175.766 175.766 176.054 -0.288 RESID 61 (Q): CA 55.634 55.634 55.330 0.304 RESID 61 (Q): CB 27.455 27.455 28.689 -1.234 RESID 61 (Q): H 8.979 8.979 8.712 0.267 RESID 62 (G): N 107.952 107.952 108.053 -0.101 RESID 62 (G): C 173.048 173.048 173.759 -0.711 RESID 62 (G): CA 46.231 46.231 44.589 1.642 RESID 62 (G): H 8.212 8.212 8.111 0.101 RESID 63 (D): N 120.902 120.902 120.261 0.641 RESID 63 (D): HA 4.626 4.626 4.699 -0.073 RESID 63 (D): C 175.914 175.914 176.136 -0.222 RESID 63 (D): CA 53.562 53.562 52.791 0.771 RESID 63 (D): CB 43.298 43.298 42.697 0.601 RESID 64 (L): N 120.919 120.919 122.158 -1.239 RESID 64 (L): HA 4.270 4.270 4.297 -0.027 RESID 64 (L): C 173.858 173.858 175.514 -1.656 RESID 64 (L): CA 52.798 52.798 54.711 -1.913 RESID 64 (L): CB 42.116 42.116 41.367 0.749 RESID 64 (L): H 8.228 8.228 8.372 -0.144 RESID 65 (P): HA 4.101 4.101 4.176 -0.075 RESID 65 (P): C 176.766 176.766 177.222 -0.456 RESID 65 (P): CA 62.595 62.595 63.284 -0.689 RESID 65 (P): CB 32.509 32.509 32.323 0.186 RESID 66 (D): N 122.708 122.708 123.410 -0.702 RESID 66 (D): HA 4.163 4.163 4.358 -0.195 RESID 66 (D): C 178.411 178.411 176.897 1.514 RESID 66 (D): CA 57.800 57.800 56.009 1.791 RESID 66 (D): CB 40.476 40.476 40.920 -0.444 RESID 67 (S): N 112.123 112.123 112.904 -0.781 RESID 67 (S): HA 4.295 4.295 4.223 0.072 RESID 67 (S): C 175.629 175.629 174.562 1.067 RESID 67 (S): CA 60.793 60.793 60.728 0.065 RESID 67 (S): CB 64.140 64.140 63.537 0.603 RESID 67 (S): H 8.516 8.516 8.308 0.208 RESID 68 (I): N 121.520 121.520 119.286 2.234 RESID 68 (I): HA 5.116 5.116 4.281 0.835 RESID 68 (I): C 174.838 174.838 175.963 -1.125 RESID 68 (I): CA 60.748 60.748 60.959 -0.211 RESID 68 (I): CB 43.018 43.018 38.954 4.064 RESID 68 (I): H 7.964 7.964 8.031 -0.067 RESID 69 (V): N 126.643 126.643 123.268 3.375 RESID 69 (V): HA 3.690 3.690 3.849 -0.159 RESID 69 (V): C 174.622 174.622 175.017 -0.395 RESID 69 (V): CA 68.856 68.856 68.902 -0.046 RESID 69 (V): CB 29.982 29.982 28.750 1.232 RESID 69 (V): H 7.385 7.385 8.051 -0.666 RESID 70 (P): HA 4.278 4.278 4.416 -0.138 RESID 70 (P): C 180.963 180.963 178.844 2.119 RESID 70 (P): CA 66.590 66.590 65.563 1.027 RESID 70 (P): CB 30.902 30.902 31.207 -0.305 RESID 71 (L): N 119.953 119.953 120.755 -0.802 RESID 71 (L): HA 3.817 3.817 4.172 -0.355 RESID 71 (L): C 176.465 176.465 178.043 -1.578 RESID 71 (L): CA 158.320 158.320 57.705 100.615 RESID 71 (L): CB 41.354 41.354 42.036 -0.682 RESID 71 (L): H 7.927 7.927 7.757 0.170 RESID 72 (F): N 120.155 120.155 120.487 -0.332 RESID 72 (F): HA 3.179 3.179 3.809 -0.630 RESID 72 (F): C 176.121 176.121 177.099 -0.978 RESID 72 (F): CA 62.036 62.036 62.053 -0.017 RESID 72 (F): CB 39.907 39.907 39.246 0.661 RESID 72 (F): H 7.990 7.990 8.734 -0.744 RESID 73 (Q): N 116.352 116.352 116.907 -0.555 RESID 73 (Q): HA 3.539 3.539 3.839 -0.300 RESID 73 (Q): C 177.978 177.978 178.758 -0.780 RESID 73 (Q): CA 58.269 58.269 58.534 -0.265 RESID 73 (Q): CB 28.275 28.275 27.706 0.569 RESID 73 (Q): H 9.016 9.016 8.957 0.059 RESID 74 (G): N 107.774 107.774 108.438 -0.664 RESID 74 (G): C 175.863 175.863 176.209 -0.346 RESID 74 (G): CA 47.371 47.371 46.838 0.533 RESID 74 (G): H 8.024 8.024 7.647 0.377 RESID 75 (I): N 124.254 124.254 122.301 1.953 RESID 75 (I): HA 3.050 3.050 3.450 -0.400 RESID 75 (I): C 178.632 178.632 177.239 1.393 RESID 75 (I): CA 65.480 65.480 64.880 0.600 RESID 75 (I): CB 38.040 38.040 37.410 0.631 RESID 75 (I): H 8.212 8.212 8.137 0.075 RESID 76 (K): N 119.953 119.953 119.516 0.437 RESID 76 (K): HA 3.304 3.304 3.717 -0.413 RESID 76 (K): C 177.897 177.897 178.300 -0.403 RESID 76 (K): CA 59.880 59.880 59.686 0.194 RESID 76 (K): CB 32.340 32.340 32.107 0.233 RESID 77 (D): N 115.846 115.846 115.723 0.123 RESID 77 (D): HA 4.485 4.485 4.688 -0.203 RESID 77 (D): C 178.849 178.849 177.318 1.531 RESID 77 (D): CA 56.370 56.370 54.870 1.500 RESID 77 (D): CB 41.310 41.310 41.938 -0.627 RESID 78 (S): N 113.177 113.177 114.456 -1.279 RESID 78 (S): HA 4.743 4.743 4.547 0.196 RESID 78 (S): C 174.649 174.649 173.875 0.774 RESID 78 (S): CA 64.730 64.730 58.449 6.281 RESID 78 (S): CB 60.090 60.090 64.420 -4.330 RESID 78 (S): H 8.277 8.277 8.358 -0.081 RESID 79 (L): N 121.498 121.498 121.422 0.076 RESID 79 (L): HA 4.834 4.834 4.534 0.300 RESID 79 (L): C 176.270 176.270 177.838 -1.568 RESID 79 (L): CA 54.140 54.140 55.288 -1.148 RESID 79 (L): CB 39.170 39.170 43.402 -4.232 RESID 79 (L): H 7.010 7.010 7.499 -0.489 RESID 80 (G): N 109.713 109.713 108.494 1.219 RESID 80 (G): C 173.710 173.710 173.695 0.015 RESID 80 (G): CA 46.360 46.360 46.869 -0.509 RESID 80 (G): H 7.500 7.500 8.268 -0.768 RESID 81 (F): N 122.163 122.163 120.228 1.935 RESID 81 (F): HA 5.052 5.052 4.639 0.413 RESID 81 (F): C 174.406 174.406 172.763 1.643 RESID 81 (F): CA 57.290 57.290 57.644 -0.354 RESID 81 (F): CB 40.680 40.680 41.360 -0.680 RESID 81 (F): H 8.005 8.005 7.708 0.297 RESID 82 (Q): N 126.999 126.999 122.609 4.390 RESID 82 (Q): HA 4.886 4.886 4.677 0.209 RESID 82 (Q): C 172.761 172.761 174.220 -1.459 RESID 82 (Q): CA 54.270 54.270 53.596 0.674 RESID 82 (Q): CB 32.570 32.570 30.259 2.311 RESID 82 (Q): H 9.563 9.563 8.463 1.100 RESID 83 (P): HA 4.374 4.374 4.377 -0.003 RESID 83 (P): C 178.201 178.201 176.461 1.740 RESID 83 (P): CA 63.796 63.796 64.505 -0.709 RESID 83 (P): CB 31.883 31.883 31.481 0.402 RESID 84 (N): N 117.556 117.556 112.952 4.604 RESID 84 (N): HA 4.782 4.782 4.686 0.096 RESID 84 (N): C 173.437 173.437 174.404 -0.967 RESID 84 (N): CA 52.580 52.580 51.758 0.822 RESID 84 (N): CB 39.390 39.390 37.906 1.484 RESID 84 (N): H 8.535 8.535 8.033 0.502 RESID 85 (L): N 125.064 125.064 123.575 1.489 RESID 85 (L): HA 4.041 4.041 4.399 -0.358 RESID 85 (L): C 175.826 175.826 175.529 0.297 RESID 85 (L): CA 55.888 55.888 55.671 0.217 RESID 85 (L): CB 42.451 42.451 41.767 0.684 RESID 85 (L): H 7.241 7.241 7.378 -0.137 RESID 86 (R): N 129.319 129.319 125.284 4.035 RESID 86 (R): HA 5.776 5.776 5.309 0.467 RESID 86 (R): C 175.521 175.521 175.800 -0.279 RESID 86 (R): CA 54.547 54.547 54.880 -0.333 RESID 86 (R): CB 32.947 32.947 33.307 -0.360 RESID 87 (Y): N 118.245 118.245 119.686 -1.441 RESID 87 (Y): HA 6.749 6.749 6.125 0.624 RESID 87 (Y): C 172.904 172.904 173.905 -1.001 RESID 87 (Y): CA 55.258 55.258 56.362 -1.105 RESID 87 (Y): CB 44.978 44.978 41.064 3.914 RESID 87 (Y): H 8.870 8.870 8.133 0.737 RESID 88 (G): N 108.645 108.645 104.812 3.833 RESID 88 (G): C 172.706 172.706 171.876 0.830 RESID 88 (G): CA 43.718 43.718 44.403 -0.685 RESID 88 (G): H 8.960 8.960 8.193 0.767 RESID 89 (V): N 118.644 118.644 120.448 -1.804 RESID 89 (V): HA 5.062 5.062 4.857 0.205 RESID 89 (V): C 173.120 173.120 174.345 -1.225 RESID 89 (V): CA 60.900 60.900 61.520 -0.620 RESID 89 (V): CB 36.482 36.482 35.830 0.652 RESID 89 (V): H 7.542 7.542 8.620 -1.078 RESID 90 (I): N 125.753 125.753 125.370 0.383 RESID 90 (I): HA 3.872 3.872 4.354 -0.482 RESID 90 (I): C 172.415 172.415 173.899 -1.484 RESID 90 (I): CA 60.913 60.913 59.452 1.461 RESID 90 (I): CB 39.908 39.908 40.448 -0.540 RESID 90 (I): H 8.791 8.791 8.872 -0.081 RESID 91 (A): N 130.575 130.575 129.145 1.430 RESID 91 (A): HA 5.085 5.085 5.608 -0.523 RESID 91 (A): C 174.101 174.101 174.863 -0.762 RESID 91 (A): CA 48.820 48.820 49.259 -0.439 RESID 91 (A): CB 22.050 22.050 22.995 -0.945 RESID 91 (A): H 9.323 9.323 8.969 0.354 RESID 92 (L): N 125.621 125.621 123.225 2.396 RESID 92 (L): HA 4.746 4.746 5.183 -0.437 RESID 92 (L): C 178.320 178.320 175.195 3.125 RESID 92 (L): CA 56.910 56.910 53.674 3.236 RESID 92 (L): CB 43.450 43.450 45.928 -2.478 RESID 92 (L): H 8.038 8.038 8.502 -0.464 RESID 93 (G): N 112.841 112.841 111.715 1.126 RESID 93 (G): C 174.247 174.247 171.596 2.651 RESID 93 (G): CA 46.810 46.810 45.455 1.355 RESID 93 (G): H 8.693 8.693 8.703 -0.010 RESID 94 (D): N 123.084 123.084 119.686 3.398 RESID 94 (D): HA 5.598 5.598 5.016 0.582 RESID 94 (D): C 176.405 176.405 177.715 -1.310 RESID 94 (D): CA 54.740 54.740 52.883 1.857 RESID 94 (D): CB 43.760 43.760 41.967 1.793 RESID 95 (S): N 126.113 126.113 121.544 4.569 RESID 95 (S): HA 3.913 3.913 3.793 0.120 RESID 95 (S): C 175.379 175.379 175.055 0.324 RESID 95 (S): CA 60.450 60.450 59.585 0.865 RESID 95 (S): CB 61.450 61.450 62.709 -1.259 RESID 95 (S): H 9.350 9.350 8.751 0.599 RESID 96 (S): N 120.350 120.350 116.438 3.912 RESID 96 (S): HA 4.095 4.095 4.186 -0.091 RESID 96 (S): C 174.154 174.154 173.903 0.251 RESID 96 (S): CA 60.532 60.532 60.191 0.341 RESID 96 (S): CB 62.714 62.714 63.276 -0.562 RESID 96 (S): H 9.232 9.232 8.241 0.991 RESID 97 (Y): N 121.261 121.261 118.081 3.180 RESID 97 (Y): HA 4.317 4.317 4.589 -0.272 RESID 97 (Y): C 175.741 175.741 176.181 -0.440 RESID 97 (Y): CA 57.308 57.308 57.282 0.025 RESID 97 (Y): CB 38.578 38.578 41.059 -2.481 RESID 97 (Y): H 7.867 7.867 7.316 0.551 RESID 98 (V): N 119.295 119.295 121.603 -2.308 RESID 98 (V): HA 3.880 3.880 3.858 0.022 RESID 98 (V): C 177.551 177.551 177.054 0.497 RESID 98 (V): CA 65.000 65.000 65.017 -0.017 RESID 98 (V): CB 31.975 31.975 31.830 0.145 RESID 98 (V): H 8.287 8.287 8.668 -0.381 RESID 99 (N): N 118.985 118.985 118.870 0.115 RESID 99 (N): HA 5.057 5.057 4.657 0.400 RESID 99 (N): C 177.463 177.463 174.273 3.190 RESID 99 (N): CA 52.526 52.526 52.845 -0.319 RESID 99 (N): CB 37.406 37.406 36.433 0.973 RESID 99 (N): H 8.312 8.312 8.628 -0.316 RESID 100 (F): N 127.036 127.036 123.968 3.068 RESID 100 (F): HA 5.103 5.103 4.374 0.729 RESID 100 (F): C 175.806 175.806 175.902 -0.096 RESID 100 (F): CA 57.180 57.180 58.908 -1.728 RESID 100 (F): CB 39.179 39.179 38.680 0.499 RESID 100 (F): H 8.144 8.144 7.868 0.276 RESID 101 (C): N 120.536 120.536 123.198 -2.662 RESID 101 (C): HA 3.505 3.505 3.715 -0.210 RESID 101 (C): C 175.061 175.061 175.215 -0.154 RESID 101 (C): CA 63.460 63.460 59.933 3.527 RESID 101 (C): CB 25.123 25.123 25.090 0.033 RESID 101 (C): H 9.459 9.459 8.655 0.804 RESID 102 (N): N 115.763 115.763 119.112 -3.349 RESID 102 (N): HA 4.222 4.222 4.420 -0.198 RESID 102 (N): C 177.024 177.024 176.894 0.130 RESID 102 (N): CA 56.919 56.919 56.129 0.790 RESID 102 (N): CB 39.207 39.207 38.646 0.561 RESID 102 (N): H 7.188 7.188 8.249 -1.061 RESID 103 (G): N 109.259 109.259 106.357 2.902 RESID 103 (G): C 174.936 174.936 175.883 -0.947 RESID 103 (G): CA 46.868 46.868 46.821 0.047 RESID 103 (G): H 9.310 9.310 8.331 0.979 RESID 104 (G): N 107.133 107.133 110.175 -3.042 RESID 104 (G): C 174.918 174.918 176.220 -1.302 RESID 104 (G): CA 47.125 47.125 46.390 0.735 RESID 104 (G): H 6.864 6.864 7.484 -0.620 RESID 105 (K): N 120.477 120.477 122.894 -2.417 RESID 105 (K): HA 3.909 3.909 4.088 -0.179 RESID 105 (K): C 179.483 179.483 179.310 0.173 RESID 105 (K): CA 60.559 60.559 59.620 0.939 RESID 105 (K): CB 32.086 32.086 32.349 -0.263 RESID 106 (Q): N 119.776 119.776 118.434 1.342 RESID 106 (Q): HA 4.176 4.176 4.062 0.114 RESID 106 (Q): C 179.395 179.395 178.211 1.184 RESID 106 (Q): CA 59.116 59.116 59.123 -0.007 RESID 106 (Q): CB 29.337 29.337 28.590 0.747 RESID 106 (Q): H 8.516 8.516 7.990 0.526 RESID 107 (F): N 123.271 123.271 119.974 3.297 RESID 107 (F): HA 4.212 4.212 4.321 -0.109 RESID 107 (F): C 178.316 178.316 177.296 1.020 RESID 107 (F): CA 62.570 62.570 61.036 1.534 RESID 107 (F): CB 39.919 39.919 39.247 0.672 RESID 107 (F): H 7.746 7.746 7.648 0.098 RESID 108 (D): N 117.940 117.940 120.332 -2.392 RESID 108 (D): HA 4.377 4.377 4.503 -0.126 RESID 108 (D): C 177.416 177.416 178.182 -0.766 RESID 108 (D): CA 58.469 58.469 57.304 1.165 RESID 108 (D): CB 44.090 44.090 41.184 2.906 RESID 109 (A): N 118.985 118.985 122.833 -3.848 RESID 109 (A): HA 4.060 4.060 4.017 0.043 RESID 109 (A): C 180.599 180.599 179.233 1.366 RESID 109 (A): CA 55.118 55.118 55.314 -0.196 RESID 109 (A): CB 18.137 18.137 18.622 -0.485 RESID 109 (A): H 8.290 8.290 8.337 -0.047 RESID 110 (L): N 120.842 120.842 117.965 2.877 RESID 110 (L): HA 4.086 4.086 3.841 0.245 RESID 110 (L): C 177.909 177.909 177.251 0.658 RESID 110 (L): CA 57.797 57.797 57.398 0.399 RESID 110 (L): CB 41.679 41.679 41.661 0.018 RESID 110 (L): H 7.749 7.749 7.859 -0.110 RESID 111 (L): N 117.658 117.658 114.455 3.203 RESID 111 (L): HA 3.713 3.713 4.127 -0.414 RESID 111 (L): C 179.924 179.924 178.923 1.001 RESID 111 (L): CA 58.212 58.212 56.307 1.905 RESID 111 (L): CB 38.962 38.962 41.925 -2.963 RESID 111 (L): H 7.737 7.737 7.269 0.468 RESID 112 (Q): N 119.073 119.073 119.745 -0.672 RESID 112 (Q): HA 4.142 4.142 4.185 -0.043 RESID 112 (Q): C 181.257 181.257 179.252 2.005 RESID 112 (Q): CA 58.985 58.985 58.016 0.969 RESID 112 (Q): CB 29.368 29.368 28.139 1.230 RESID 112 (Q): H 8.462 8.462 8.230 0.232 RESID 113 (E): N 123.470 123.470 120.356 3.114 RESID 113 (E): HA 4.193 4.193 4.128 0.065 RESID 113 (E): C 178.068 178.068 177.584 0.484 RESID 113 (E): CA 59.243 59.243 58.308 0.935 RESID 113 (E): CB 29.288 29.288 29.491 -0.203 RESID 114 (Q): N 117.862 117.862 117.146 0.716 RESID 114 (Q): HA 4.599 4.599 4.714 -0.115 RESID 114 (Q): C 174.545 174.545 174.931 -0.386 RESID 114 (Q): CA 56.487 56.487 55.047 1.440 RESID 114 (Q): CB 25.764 25.764 29.803 -4.039 RESID 114 (Q): H 7.510 7.510 7.501 0.009 RESID 115 (S): N 109.754 109.754 113.649 -3.895 RESID 115 (S): HA 4.193 4.193 4.109 0.084 RESID 115 (S): C 172.384 172.384 173.992 -1.608 RESID 115 (S): CA 60.405 60.405 59.356 1.049 RESID 115 (S): CB 61.365 61.365 62.382 -1.017 RESID 115 (S): H 7.942 7.942 8.052 -0.110 RESID 116 (A): N 121.647 121.647 123.456 -1.809 RESID 116 (A): HA 4.803 4.803 4.494 0.309 RESID 116 (A): C 176.827 176.827 177.402 -0.575 RESID 116 (A): CA 51.772 51.772 53.021 -1.249 RESID 116 (A): CB 21.370 21.370 19.647 1.723 RESID 116 (A): H 7.798 7.798 7.885 -0.087 RESID 117 (Q): N 118.679 118.679 119.173 -0.494 RESID 117 (Q): HA 4.611 4.611 4.638 -0.027 RESID 117 (Q): C 173.863 173.863 175.064 -1.201 RESID 117 (Q): CA 54.672 54.672 54.604 0.068 RESID 117 (Q): CB 30.843 30.843 30.761 0.082 RESID 117 (Q): H 8.591 8.591 8.898 -0.307 RESID 118 (R): N 128.711 128.711 125.552 3.159 RESID 118 (R): HA 3.359 3.359 3.838 -0.479 RESID 118 (R): C 176.859 176.859 175.998 0.861 RESID 118 (R): CA 56.149 56.149 56.983 -0.834 RESID 118 (R): CB 30.320 30.320 30.322 -0.002 RESID 119 (V): N 132.609 132.609 124.978 7.631 RESID 119 (V): HA 4.128 4.128 4.263 -0.135 RESID 119 (V): C 176.801 176.801 174.933 1.868 RESID 119 (V): CA 62.278 62.278 61.521 0.757 RESID 119 (V): CB 32.689 32.689 30.725 1.964 RESID 119 (V): H 9.568 9.568 8.874 0.694 RESID 120 (G): N 116.879 116.879 107.466 9.413 RESID 120 (G): C 172.806 172.806 172.362 0.444 RESID 120 (G): CA 44.087 44.087 45.169 -1.082 RESID 120 (G): H 8.771 8.771 7.571 1.200 RESID 121 (E): N 119.353 119.353 119.646 -0.293 RESID 121 (E): HA 4.671 4.671 4.803 -0.132 RESID 121 (E): C 177.354 177.354 175.837 1.517 RESID 121 (E): CA 54.568 54.568 54.744 -0.176 RESID 121 (E): CB 31.658 31.658 33.190 -1.532 RESID 122 (M): N 123.600 123.600 124.756 -1.156 RESID 122 (M): HA 4.469 4.469 4.754 -0.285 RESID 122 (M): C 175.555 175.555 175.403 0.152 RESID 122 (M): CA 56.925 56.925 56.045 0.879 RESID 122 (M): CB 34.256 34.256 33.298 0.958 RESID 122 (M): H 8.917 8.917 8.704 0.213 RESID 123 (L): N 130.351 130.351 127.946 2.405 RESID 123 (L): HA 4.348 4.348 4.497 -0.149 RESID 123 (L): C 173.492 173.492 174.556 -1.064 RESID 123 (L): CA 53.800 53.800 53.894 -0.094 RESID 123 (L): CB 41.185 41.185 42.659 -1.474 RESID 123 (L): H 7.667 7.667 8.458 -0.791 RESID 124 (L): N 127.925 127.925 127.357 0.568 RESID 124 (L): HA 5.059 5.059 4.714 0.345 RESID 124 (L): C 176.395 176.395 176.287 0.108 RESID 124 (L): CA 54.190 54.190 53.400 0.790 RESID 124 (L): CB 41.240 41.240 42.204 -0.964 RESID 124 (L): H 8.385 8.385 8.384 0.001 RESID 125 (I): N 125.353 125.353 125.251 0.102 RESID 125 (I): HA 4.168 4.168 4.227 -0.059 RESID 125 (I): C 173.620 173.620 175.364 -1.744 RESID 125 (I): CA 61.563 61.563 61.323 0.240 RESID 125 (I): CB 39.350 39.350 39.539 -0.189 RESID 125 (I): H 8.991 8.991 8.947 0.044 RESID 126 (D): N 126.912 126.912 126.946 -0.034 RESID 126 (D): HA 5.057 5.057 5.414 -0.357 RESID 126 (D): C 177.281 177.281 176.802 0.479 RESID 126 (D): CA 51.650 51.650 51.623 0.027 RESID 126 (D): CB 42.040 42.040 39.243 2.797 RESID 127 (A): N 131.253 131.253 126.010 5.243 RESID 127 (A): HA 4.319 4.319 4.215 0.104 RESID 127 (A): C 178.727 178.727 179.550 -0.823 RESID 127 (A): CA 54.820 54.820 55.025 -0.205 RESID 127 (A): CB 19.130 19.130 18.464 0.666 RESID 127 (A): H 10.021 10.021 8.405 1.616 RESID 128 (S): N 111.765 111.765 113.507 -1.742 RESID 128 (S): HA 4.208 4.208 4.214 -0.006 RESID 128 (S): C 174.873 174.873 175.716 -0.843 RESID 128 (S): CA 62.010 62.010 60.521 1.489 RESID 128 (S): CB 63.330 63.330 63.356 -0.026 RESID 128 (S): H 8.402 8.402 8.579 -0.177 RESID 129 (E): N 119.983 119.983 116.549 3.434 RESID 129 (E): HA 4.474 4.474 4.472 0.002 RESID 129 (E): C 176.030 176.030 175.594 0.436 RESID 129 (E): CA 56.407 56.407 55.958 0.449 RESID 129 (E): CB 32.430 32.430 30.431 1.999 RESID 130 (N): N 116.806 116.806 119.588 -2.782 RESID 130 (N): HA 5.245 5.245 5.090 0.155 RESID 130 (N): C 171.685 171.685 174.118 -2.433 RESID 130 (N): CA 51.020 51.020 50.481 0.539 RESID 130 (N): CB 40.180 40.180 40.036 0.144 RESID 130 (N): H 8.440 8.440 7.669 0.771 RESID 131 (P): HA 4.564 4.564 4.606 -0.042 RESID 131 (P): C 176.382 176.382 176.416 -0.034 RESID 131 (P): CA 63.853 63.853 63.589 0.264 RESID 131 (P): CB 32.247 32.247 31.549 0.698 RESID 132 (E): N 120.155 120.155 118.326 1.829 RESID 132 (E): HA 5.107 5.107 4.831 0.276 RESID 132 (E): C 174.629 174.629 174.897 -0.268 RESID 132 (E): CA 53.055 53.055 53.291 -0.236 RESID 132 (E): CB 29.318 29.318 28.936 0.382 RESID 133 (P): HA 4.000 4.000 4.191 -0.191 RESID 133 (P): C 177.798 177.798 178.672 -0.874 RESID 133 (P): CA 65.684 65.684 64.871 0.813 RESID 133 (P): CB 31.833 31.833 32.036 -0.203 RESID 134 (E): N 123.048 123.048 120.498 2.550 RESID 134 (E): HA 5.300 5.300 4.032 1.268 RESID 134 (E): C 178.429 178.429 178.764 -0.335 RESID 134 (E): CA 57.494 57.494 60.242 -2.748 RESID 134 (E): CB 26.760 26.760 29.331 -2.571 RESID 135 (T): N 113.971 113.971 109.280 4.691 RESID 135 (T): HA 4.176 4.176 4.229 -0.053 RESID 135 (T): C 176.490 176.490 176.052 0.438 RESID 135 (T): CA 64.979 64.979 64.937 0.042 RESID 135 (T): CB 69.064 69.064 68.696 0.368 RESID 135 (T): H 8.025 8.025 8.169 -0.144 RESID 136 (E): N 119.297 119.297 120.728 -1.431 RESID 136 (E): HA 4.600 4.600 4.422 0.178 RESID 136 (E): C 178.528 178.528 176.746 1.782 RESID 136 (E): CA 56.407 56.407 56.903 -0.496 RESID 136 (E): CB 32.221 32.221 30.155 2.066 RESID 137 (S): N 117.339 117.339 113.132 4.207 RESID 137 (S): HA 4.019 4.019 4.641 -0.622 RESID 137 (S): C 175.727 175.727 176.314 -0.587 RESID 137 (S): CA 62.337 62.337 59.647 2.690 RESID 137 (S): CB 61.527 61.527 65.535 -4.008 RESID 137 (S): H 8.905 8.905 7.698 1.207 RESID 138 (N): N 124.278 124.278 122.476 1.802 RESID 138 (N): HA 4.621 4.621 4.714 -0.093 RESID 138 (N): C 175.787 175.787 175.301 0.486 RESID 138 (N): CA 57.690 57.690 57.657 0.033 RESID 138 (N): CB 34.196 34.196 36.207 -2.011 RESID 138 (N): H 8.481 8.481 8.923 -0.442 RESID 139 (P): HA 4.469 4.469 4.398 0.071 RESID 139 (P): C 180.133 180.133 178.520 1.613 RESID 139 (P): CA 65.698 65.698 65.449 0.249 RESID 139 (P): CB 30.591 30.591 31.444 -0.853 RESID 140 (W): N 120.294 120.294 121.073 -0.779 RESID 140 (W): HA 4.341 4.341 4.425 -0.084 RESID 140 (W): C 179.336 179.336 177.954 1.382 RESID 140 (W): CA 62.303 62.303 60.954 1.349 RESID 140 (W): CB 30.884 30.884 29.425 1.459 RESID 140 (W): H 7.067 7.067 7.976 -0.909 RESID 141 (V): N 123.735 123.735 118.194 5.541 RESID 141 (V): HA 3.763 3.763 3.705 0.058 RESID 141 (V): C 177.493 177.493 178.540 -1.047 RESID 141 (V): CA 66.720 66.720 66.865 -0.145 RESID 141 (V): CB 31.420 31.420 31.181 0.239 RESID 141 (V): H 9.699 9.699 8.717 0.982 RESID 142 (E): N 120.710 120.710 120.019 0.691 RESID 142 (E): HA 3.752 3.752 3.999 -0.247 RESID 142 (E): C 178.906 178.906 179.000 -0.094 RESID 142 (E): CA 59.516 59.516 59.648 -0.132 RESID 142 (E): CB 29.579 29.579 29.483 0.096 RESID 143 (Q): N 115.452 115.452 120.877 -5.425 RESID 143 (Q): HA 4.333 4.333 4.019 0.314 RESID 143 (Q): C 177.691 177.691 177.598 0.093 RESID 143 (Q): CA 59.232 59.232 59.426 -0.194 RESID 143 (Q): CB 28.564 28.564 28.907 -0.343 RESID 144 (W): N 127.610 127.610 122.174 5.436 RESID 144 (W): HA 3.355 3.355 4.086 -0.731 RESID 144 (W): C 178.191 178.191 178.987 -0.796 RESID 144 (W): CA 62.853 62.853 60.415 2.438 RESID 144 (W): CB 28.564 28.564 28.956 -0.393 RESID 144 (W): H 9.263 9.263 8.652 0.611 RESID 145 (G): N 129.700 129.700 105.144 24.556 RESID 145 (G): C 177.335 177.335 174.874 2.461 RESID 145 (G): CA 46.801 46.801 46.965 -0.164 RESID 145 (G): H 8.841 8.841 8.804 0.037 RESID 146 (T): N 111.360 111.360 113.914 -2.554 RESID 146 (T): HA 4.329 4.329 4.123 0.206 RESID 146 (T): C 175.550 175.550 175.421 0.129 RESID 146 (T): CA 63.380 63.380 64.579 -1.199 RESID 146 (T): CB 69.764 69.764 68.551 1.213 RESID 146 (T): H 7.543 7.543 7.626 -0.083 RESID 147 (L): N 121.255 121.255 119.436 1.819 RESID 147 (L): HA 4.070 4.070 4.165 -0.095 RESID 147 (L): C 177.137 177.137 176.584 0.553 RESID 147 (L): CA 54.603 54.603 54.403 0.200 RESID 147 (L): CB 41.165 41.165 41.818 -0.653 RESID 147 (L): H 7.471 7.471 7.119 0.352 RESID 148 (L): N 117.751 117.751 119.335 -1.584 RESID 148 (L): HA 3.726 3.726 3.522 0.204 RESID 148 (L): C 175.594 175.594 177.523 -1.929 RESID 148 (L): CA 53.829 53.829 54.496 -0.667 RESID 148 (L): CB 39.700 39.700 41.407 -1.707 RESID 148 (L): H 6.483 6.483 6.907 -0.424 N HA C CA CB H RESID 3 (E): 4.698 0.490 -0.448 0.700 -1.026 ----- RESID 4 (I): -1.759 0.221 -0.115 1.739 4.516 0.263 RESID 5 (G): 5.971 ----- -1.003 0.240 ----- 0.701 RESID 6 (I): 1.771 0.562 -0.509 0.192 -0.192 0.416 RESID 7 (F): 0.837 -0.184 -0.445 1.129 1.574 -0.047 RESID 8 (V): 0.709 -0.264 -0.579 2.160 -0.444 -1.011 RESID 9 (G): 2.253 ----- -1.466 0.320 ----- 0.878 RESID 10 (T): -0.674 0.176 -1.843 -0.526 0.797 -0.757 RESID 11 (M): 9.393 -0.188 2.175 -0.262 -1.544 2.017 RESID 12 (Y): 2.171 0.242 0.141 -2.061 -1.561 0.589 RESID 13 (G): 2.515 ----- 1.450 0.488 ----- -0.029 RESID 14 (N): 10.437 -0.149 1.579 2.299 -0.133 2.562 RESID 15 (S): 4.752 -0.330 0.088 1.766 0.899 2.927 RESID 16 (L): -4.611 -0.100 -1.091 0.110 -0.063 -1.327 RESID 17 (L): 2.837 0.222 0.955 0.855 -0.906 -0.435 RESID 18 (V): 0.030 -0.358 0.847 0.821 0.146 0.444 RESID 19 (A): 0.968 -0.167 -1.314 0.179 2.429 0.057 RESID 20 (E): 0.603 0.131 1.793 0.012 -0.431 ----- RESID 21 (E): 3.198 -0.027 0.569 0.292 -0.011 ----- RESID 22 (A): -0.279 0.064 -0.330 -0.804 -0.069 -0.137 RESID 23 (E): 1.016 -0.503 -0.393 0.927 -0.708 ----- RESID 24 (A): 0.155 -0.003 1.225 0.338 -0.177 -0.492 RESID 25 (I): 2.512 0.059 0.403 -0.635 1.118 -0.641 RESID 26 (L): -0.707 -0.055 0.418 0.087 -0.835 0.603 RESID 27 (T): 2.583 0.379 2.611 -0.744 0.068 0.509 RESID 28 (A): 4.468 0.068 0.115 0.552 -0.656 -0.261 RESID 29 (Q): -0.398 0.004 -0.493 -0.334 -0.160 -0.738 RESID 30 (G): 1.525 ----- 0.410 -0.059 ----- 0.202 RESID 31 (H): 0.089 0.198 -0.679 -0.246 1.938 -0.434 RESID 32 (K): -2.853 0.428 -0.853 0.005 1.929 ----- RESID 33 (A): 2.312 0.865 -1.550 -1.556 2.255 0.729 RESID 34 (T): 0.939 -0.205 -1.570 -0.192 0.903 -0.816 RESID 35 (V): 1.310 -0.277 0.180 1.140 -0.293 -0.315 RESID 36 (F): 1.906 -0.324 -0.888 1.015 0.702 0.206 RESID 37 (E): 2.500 0.352 0.029 -2.482 1.737 ----- RESID 38 (D): 1.367 -0.148 -0.316 3.692 -0.502 ----- RESID 39 (P): ----- 0.057 0.314 0.226 1.065 ----- RESID 40 (E): 1.747 0.182 0.678 -1.171 0.608 ----- RESID 41 (L): -0.270 -0.109 0.787 -0.140 -0.502 0.151 RESID 42 (S): -2.705 -0.187 1.271 0.490 -2.182 -0.120 RESID 43 (D): 0.322 -0.286 -0.307 1.610 1.696 ----- RESID 44 (W): -2.884 -0.118 -0.905 0.145 -0.118 -0.204 RESID 45 (L): -7.707 -0.424 0.602 0.282 0.436 -0.935 RESID 46 (P): ----- 0.228 -0.415 -0.067 0.930 ----- RESID 47 (Y): 0.405 -0.498 -1.484 1.555 -0.038 0.681 RESID 48 (Q): -2.968 -0.131 -2.676 0.765 2.518 -0.170 RESID 49 (D): -0.008 0.120 0.313 -2.774 -0.679 ----- RESID 50 (K): 6.396 -0.106 -2.281 -0.927 -1.733 ----- RESID 51 (Y): 3.291 0.463 0.817 -0.703 -0.449 -0.242 RESID 52 (V): -0.977 0.283 0.300 -0.579 0.396 -0.227 RESID 53 (L): 4.674 -0.575 0.901 -1.649 -1.314 0.160 RESID 54 (V): 6.341 -0.526 -0.652 0.824 -2.222 -0.077 RESID 55 (V): 0.870 0.214 -0.173 -1.204 0.689 -0.441 RESID 56 (T): -5.766 0.931 -0.551 -2.060 -2.287 -0.453 RESID 57 (S): 12.338 0.165 0.807 -0.130 -1.461 -0.335 RESID 58 (T): -7.141 -0.731 -1.246 0.680 0.407 -2.057 RESID 59 (T): 6.755 -1.309 -1.178 -1.975 -1.218 -0.012 RESID 60 (G): -2.213 ----- 0.128 0.760 ----- -0.245 RESID 61 (Q): -1.366 0.180 -0.288 0.304 -1.234 0.267 RESID 62 (G): -0.101 ----- -0.711 1.642 ----- 0.101 RESID 63 (D): 0.641 -0.073 -0.222 0.771 0.601 ----- RESID 64 (L): -1.239 -0.027 -1.656 -1.913 0.749 -0.144 RESID 65 (P): ----- -0.075 -0.456 -0.689 0.186 ----- RESID 66 (D): -0.702 -0.195 1.514 1.791 -0.444 ----- RESID 67 (S): -0.781 0.072 1.067 0.065 0.603 0.208 RESID 68 (I): 2.234 0.835 -1.125 -0.211 4.064 -0.067 RESID 69 (V): 3.375 -0.159 -0.395 -0.046 1.232 -0.666 RESID 70 (P): ----- -0.138 2.119 1.027 -0.305 ----- RESID 71 (L): -0.802 -0.355 -1.578 100.615 -0.682 0.170 RESID 72 (F): -0.332 -0.630 -0.978 -0.017 0.661 -0.744 RESID 73 (Q): -0.555 -0.300 -0.780 -0.265 0.569 0.059 RESID 74 (G): -0.664 ----- -0.346 0.533 ----- 0.377 RESID 75 (I): 1.953 -0.400 1.393 0.600 0.631 0.075 RESID 76 (K): 0.437 -0.413 -0.403 0.194 0.233 ----- RESID 77 (D): 0.123 -0.203 1.531 1.500 -0.627 ----- RESID 78 (S): -1.279 0.196 0.774 6.281 -4.330 -0.081 RESID 79 (L): 0.076 0.300 -1.568 -1.148 -4.232 -0.489 RESID 80 (G): 1.219 ----- 0.015 -0.509 ----- -0.768 RESID 81 (F): 1.935 0.413 1.643 -0.354 -0.680 0.297 RESID 82 (Q): 4.390 0.209 -1.459 0.674 2.311 1.100 RESID 83 (P): ----- -0.003 1.740 -0.709 0.402 ----- RESID 84 (N): 4.604 0.096 -0.967 0.822 1.484 0.502 RESID 85 (L): 1.489 -0.358 0.297 0.217 0.684 -0.137 RESID 86 (R): 4.035 0.467 -0.279 -0.333 -0.360 ----- RESID 87 (Y): -1.441 0.624 -1.001 -1.105 3.914 0.737 RESID 88 (G): 3.833 ----- 0.830 -0.685 ----- 0.767 RESID 89 (V): -1.804 0.205 -1.225 -0.620 0.652 -1.078 RESID 90 (I): 0.383 -0.482 -1.484 1.461 -0.540 -0.081 RESID 91 (A): 1.430 -0.523 -0.762 -0.439 -0.945 0.354 RESID 92 (L): 2.396 -0.437 3.125 3.236 -2.478 -0.464 RESID 93 (G): 1.126 ----- 2.651 1.355 ----- -0.010 RESID 94 (D): 3.398 0.582 -1.310 1.857 1.793 ----- RESID 95 (S): 4.569 0.120 0.324 0.865 -1.259 0.599 RESID 96 (S): 3.912 -0.091 0.251 0.341 -0.562 0.991 RESID 97 (Y): 3.180 -0.272 -0.440 0.025 -2.481 0.551 RESID 98 (V): -2.308 0.022 0.497 -0.017 0.145 -0.381 RESID 99 (N): 0.115 0.400 3.190 -0.319 0.973 -0.316 RESID 100 (F): 3.068 0.729 -0.096 -1.728 0.499 0.276 RESID 101 (C): -2.662 -0.210 -0.154 3.527 0.033 0.804 RESID 102 (N): -3.349 -0.198 0.130 0.790 0.561 -1.061 RESID 103 (G): 2.902 ----- -0.947 0.047 ----- 0.979 RESID 104 (G): -3.042 ----- -1.302 0.735 ----- -0.620 RESID 105 (K): -2.417 -0.179 0.173 0.939 -0.263 ----- RESID 106 (Q): 1.342 0.114 1.184 -0.007 0.747 0.526 RESID 107 (F): 3.297 -0.109 1.020 1.534 0.672 0.098 RESID 108 (D): -2.392 -0.126 -0.766 1.165 2.906 ----- RESID 109 (A): -3.848 0.043 1.366 -0.196 -0.485 -0.047 RESID 110 (L): 2.877 0.245 0.658 0.399 0.018 -0.110 RESID 111 (L): 3.203 -0.414 1.001 1.905 -2.963 0.468 RESID 112 (Q): -0.672 -0.043 2.005 0.969 1.230 0.232 RESID 113 (E): 3.114 0.065 0.484 0.935 -0.203 ----- RESID 114 (Q): 0.716 -0.115 -0.386 1.440 -4.039 0.009 RESID 115 (S): -3.895 0.084 -1.608 1.049 -1.017 -0.110 RESID 116 (A): -1.809 0.309 -0.575 -1.249 1.723 -0.087 RESID 117 (Q): -0.494 -0.027 -1.201 0.068 0.082 -0.307 RESID 118 (R): 3.159 -0.479 0.861 -0.834 -0.002 ----- RESID 119 (V): 7.631 -0.135 1.868 0.757 1.964 0.694 RESID 120 (G): 9.413 ----- 0.444 -1.082 ----- 1.200 RESID 121 (E): -0.293 -0.132 1.517 -0.176 -1.532 ----- RESID 122 (M): -1.156 -0.285 0.152 0.879 0.958 0.213 RESID 123 (L): 2.405 -0.149 -1.064 -0.094 -1.474 -0.791 RESID 124 (L): 0.568 0.345 0.108 0.790 -0.964 0.001 RESID 125 (I): 0.102 -0.059 -1.744 0.240 -0.189 0.044 RESID 126 (D): -0.034 -0.357 0.479 0.027 2.797 ----- RESID 127 (A): 5.243 0.104 -0.823 -0.205 0.666 1.616 RESID 128 (S): -1.742 -0.006 -0.843 1.489 -0.026 -0.177 RESID 129 (E): 3.434 0.002 0.436 0.449 1.999 ----- RESID 130 (N): -2.782 0.155 -2.433 0.539 0.144 0.771 RESID 131 (P): ----- -0.042 -0.034 0.264 0.698 ----- RESID 132 (E): 1.829 0.276 -0.268 -0.236 0.382 ----- RESID 133 (P): ----- -0.191 -0.874 0.813 -0.203 ----- RESID 134 (E): 2.550 1.268 -0.335 -2.748 -2.571 ----- RESID 135 (T): 4.691 -0.053 0.438 0.042 0.368 -0.144 RESID 136 (E): -1.431 0.178 1.782 -0.496 2.066 ----- RESID 137 (S): 4.207 -0.622 -0.587 2.690 -4.008 1.207 RESID 138 (N): 1.802 -0.093 0.486 0.033 -2.011 -0.442 RESID 139 (P): ----- 0.071 1.613 0.249 -0.853 ----- RESID 140 (W): -0.779 -0.084 1.382 1.349 1.459 -0.909 RESID 141 (V): 5.541 0.058 -1.047 -0.145 0.239 0.982 RESID 142 (E): 0.691 -0.247 -0.094 -0.132 0.096 ----- RESID 143 (Q): -5.425 0.314 0.093 -0.194 -0.343 ----- RESID 144 (W): 5.436 -0.731 -0.796 2.438 -0.393 0.611 RESID 145 (G): 24.556 ----- 2.461 -0.164 ----- 0.037 RESID 146 (T): -2.554 0.206 0.129 -1.199 1.213 -0.083 RESID 147 (L): 1.819 -0.095 0.553 0.200 -0.653 0.352 RESID 148 (L): -1.584 0.204 -1.929 -0.667 -1.707 -0.424 DATA CS_STAT_INFO N RMS: 3.983 ppm Count: 138 Average Difference: -1.274 +/- 3.788 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 161 Average Difference: -0.009 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 1.167 ppm Count: 147 Average Difference: 0.014 +/- 1.170 ppm DATA CS_STAT_INFO CA RMS: 8.391 ppm Count: 147 Average Difference: -0.942 +/- 8.366 ppm DATA CS_STAT_INFO CB RMS: 1.506 ppm Count: 133 Average Difference: -0.031 +/- 1.511 ppm DATA CS_STAT_INFO HN RMS: 0.722 ppm Count: 109 Average Difference: -0.080 +/- 0.721 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.257 4.257 4.860 -0.603 RESID 2 (A): C 173.331 173.331 174.493 -1.162 RESID 2 (A): CA 51.641 51.641 51.044 0.597 RESID 2 (A): CB 20.315 20.315 22.088 -1.774 RESID 3 (E): N 122.603 122.603 118.312 4.291 RESID 3 (E): HA 5.295 5.295 5.471 -0.176 RESID 3 (E): C 174.634 174.634 175.301 -0.667 RESID 3 (E): CA 55.952 55.952 55.445 0.507 RESID 3 (E): CB 31.825 31.825 32.776 -0.951 RESID 4 (I): N 121.108 121.108 122.058 -0.950 RESID 4 (I): HA 5.092 5.092 4.880 0.212 RESID 4 (I): C 175.485 175.485 174.774 0.711 RESID 4 (I): CA 59.930 59.930 59.517 0.413 RESID 4 (I): CB 43.739 43.739 41.229 2.510 RESID 4 (I): H 8.850 8.850 9.086 -0.236 RESID 5 (G): N 120.022 120.022 112.689 7.333 RESID 5 (G): C 171.252 171.252 172.409 -1.157 RESID 5 (G): CA 43.910 43.910 43.313 0.597 RESID 5 (G): H 8.366 8.366 7.601 0.765 RESID 6 (I): N 127.376 127.376 125.184 2.192 RESID 6 (I): HA 5.249 5.249 4.698 0.551 RESID 6 (I): C 173.960 173.960 174.530 -0.570 RESID 6 (I): CA 60.061 60.061 59.913 0.148 RESID 6 (I): CB 38.103 38.103 38.055 0.048 RESID 6 (I): H 9.039 9.039 8.424 0.615 RESID 7 (F): N 127.723 127.723 126.792 0.931 RESID 7 (F): HA 4.728 4.728 5.062 -0.334 RESID 7 (F): C 174.461 174.461 174.944 -0.483 RESID 7 (F): CA 58.422 58.422 57.019 1.403 RESID 7 (F): CB 42.067 42.067 41.070 0.997 RESID 7 (F): H 8.921 8.921 8.925 -0.004 RESID 8 (V): N 122.014 122.014 120.243 1.771 RESID 8 (V): HA 4.867 4.867 4.905 -0.038 RESID 8 (V): C 175.511 175.511 175.513 -0.002 RESID 8 (V): CA 62.310 62.310 60.857 1.453 RESID 8 (V): CB 34.160 34.160 34.006 0.154 RESID 8 (V): H 7.255 7.255 8.423 -1.168 RESID 9 (G): N 117.003 117.003 115.591 1.412 RESID 9 (G): C 171.067 171.067 172.611 -1.544 RESID 9 (G): CA 44.730 44.730 44.557 0.173 RESID 9 (G): H 9.405 9.405 9.120 0.285 RESID 10 (T): N 117.936 117.936 117.267 0.669 RESID 10 (T): HA 5.116 5.116 4.842 0.274 RESID 10 (T): C 171.636 171.636 172.609 -0.973 RESID 10 (T): CA 59.660 59.660 60.093 -0.433 RESID 10 (T): CB 71.876 71.876 71.736 0.140 RESID 10 (T): H 7.467 7.467 8.156 -0.689 RESID 11 (M): N 130.850 130.850 119.944 10.906 RESID 11 (M): HA 4.596 4.596 4.510 0.086 RESID 11 (M): C 177.484 177.484 175.910 1.574 RESID 11 (M): CA 55.740 55.740 56.579 -0.839 RESID 11 (M): CB 32.470 32.470 34.070 -1.600 RESID 11 (M): H 11.078 11.078 8.701 2.377 RESID 12 (Y): N 119.681 119.681 116.548 3.133 RESID 12 (Y): HA 4.936 4.936 4.789 0.147 RESID 12 (Y): C 176.883 176.883 176.856 0.027 RESID 12 (Y): CA 56.400 56.400 58.052 -1.652 RESID 12 (Y): CB 38.390 38.390 39.887 -1.497 RESID 12 (Y): H 8.626 8.626 8.177 0.449 RESID 13 (G): N 110.685 110.685 107.718 2.967 RESID 13 (G): C 176.800 176.800 174.922 1.878 RESID 13 (G): CA 46.048 46.048 44.969 1.079 RESID 13 (G): H 8.392 8.392 7.993 0.399 RESID 14 (N): N 130.657 130.657 120.381 10.276 RESID 14 (N): HA 4.432 4.432 4.545 -0.113 RESID 14 (N): C 178.769 178.769 176.843 1.926 RESID 14 (N): CA 58.504 58.504 55.744 2.760 RESID 14 (N): CB 38.367 38.367 38.509 -0.142 RESID 14 (N): H 11.051 11.051 8.728 2.323 RESID 15 (S): N 119.853 119.853 114.135 5.718 RESID 15 (S): HA 3.833 3.833 4.302 -0.469 RESID 15 (S): C 175.973 175.973 175.779 0.194 RESID 15 (S): CA 62.590 62.590 60.388 2.202 RESID 15 (S): CB 63.883 63.883 63.518 0.365 RESID 15 (S): H 11.191 11.191 7.668 3.523 RESID 16 (L): N 119.295 119.295 124.272 -4.977 RESID 16 (L): HA 4.018 4.018 4.079 -0.061 RESID 16 (L): C 176.898 176.898 177.991 -1.093 RESID 16 (L): CA 57.352 57.352 57.155 0.197 RESID 16 (L): CB 41.722 41.722 41.667 0.055 RESID 16 (L): H 6.422 6.422 7.412 -0.990 RESID 17 (L): N 122.509 122.509 119.383 3.126 RESID 17 (L): HA 4.232 4.232 4.060 0.172 RESID 17 (L): C 179.688 179.688 178.377 1.311 RESID 17 (L): CA 58.723 58.723 58.033 0.689 RESID 17 (L): CB 40.829 40.829 41.327 -0.498 RESID 17 (L): H 7.549 7.549 7.994 -0.445 RESID 18 (V): N 118.755 118.755 118.114 0.641 RESID 18 (V): HA 3.289 3.289 3.705 -0.416 RESID 18 (V): C 178.607 178.607 177.667 0.940 RESID 18 (V): CA 67.060 67.060 66.313 0.747 RESID 18 (V): CB 31.220 31.220 30.907 0.313 RESID 18 (V): H 7.888 7.888 7.513 0.375 RESID 19 (A): N 123.221 123.221 122.688 0.533 RESID 19 (A): HA 3.788 3.788 4.003 -0.215 RESID 19 (A): C 178.395 178.395 179.831 -1.436 RESID 19 (A): CA 55.590 55.590 55.312 0.278 RESID 19 (A): CB 20.480 20.480 17.986 2.494 RESID 19 (A): H 8.225 8.225 7.417 0.808 RESID 20 (E): N 119.581 119.581 118.782 0.799 RESID 20 (E): HA 4.033 4.033 3.907 0.126 RESID 20 (E): C 181.070 181.070 179.340 1.730 RESID 20 (E): CA 59.740 59.740 59.656 0.084 RESID 20 (E): CB 29.030 29.030 29.429 -0.399 RESID 21 (E): N 122.380 122.380 119.230 3.150 RESID 21 (E): HA 4.032 4.032 4.068 -0.036 RESID 21 (E): C 179.510 179.510 178.938 0.572 RESID 21 (E): CA 59.445 59.445 59.184 0.261 RESID 21 (E): CB 29.231 29.231 29.434 -0.203 RESID 22 (A): N 122.395 122.395 122.588 -0.193 RESID 22 (A): HA 4.059 4.059 4.000 0.059 RESID 22 (A): C 178.942 178.942 179.205 -0.263 RESID 22 (A): CA 54.750 54.750 55.631 -0.881 RESID 22 (A): CB 18.000 18.000 18.142 -0.142 RESID 22 (A): H 8.434 8.434 8.530 -0.096 RESID 23 (E): N 120.013 120.013 118.986 1.027 RESID 23 (E): HA 3.426 3.426 3.921 -0.495 RESID 23 (E): C 178.413 178.413 178.607 -0.194 RESID 23 (E): CA 60.410 60.410 59.612 0.798 RESID 23 (E): CB 28.910 28.910 29.592 -0.682 RESID 24 (A): N 122.821 122.821 122.341 0.480 RESID 24 (A): HA 4.058 4.058 4.085 -0.027 RESID 24 (A): C 181.090 181.090 179.853 1.237 RESID 24 (A): CA 55.550 55.550 55.184 0.365 RESID 24 (A): CB 18.070 18.070 18.258 -0.188 RESID 24 (A): H 7.451 7.451 7.511 -0.060 RESID 25 (I): N 121.721 121.721 119.345 2.376 RESID 25 (I): HA 3.684 3.684 3.625 0.059 RESID 25 (I): C 178.484 178.484 178.330 0.154 RESID 25 (I): CA 65.173 65.173 65.991 -0.818 RESID 25 (I): CB 39.134 39.134 38.034 1.100 RESID 25 (I): H 7.683 7.683 8.153 -0.470 RESID 26 (L): N 120.008 120.008 119.965 0.043 RESID 26 (L): HA 4.175 4.175 4.161 0.014 RESID 26 (L): C 179.957 179.957 179.408 0.549 RESID 26 (L): CA 58.030 58.030 57.903 0.127 RESID 26 (L): CB 41.210 41.210 41.873 -0.663 RESID 26 (L): H 8.626 8.626 8.516 0.110 RESID 27 (T): N 118.391 118.391 116.255 2.136 RESID 27 (T): HA 4.545 4.545 4.242 0.303 RESID 27 (T): C 179.074 179.074 177.412 1.662 RESID 27 (T): CA 65.946 65.946 66.595 -0.649 RESID 27 (T): CB 68.620 68.620 68.594 0.026 RESID 27 (T): H 8.782 8.782 8.110 0.672 RESID 28 (A): N 126.965 126.965 124.115 2.850 RESID 28 (A): HA 4.212 4.212 4.145 0.067 RESID 28 (A): C 179.423 179.423 179.018 0.405 RESID 28 (A): CA 54.860 54.860 54.418 0.442 RESID 28 (A): CB 17.650 17.650 18.238 -0.588 RESID 28 (A): H 7.787 7.787 8.130 -0.343 RESID 29 (Q): N 116.223 116.223 115.261 0.962 RESID 29 (Q): HA 4.132 4.132 4.126 0.006 RESID 29 (Q): C 176.526 176.526 176.439 0.087 RESID 29 (Q): CA 56.660 56.660 56.219 0.441 RESID 29 (Q): CB 29.336 29.336 29.222 0.114 RESID 29 (Q): H 7.359 7.359 7.802 -0.443 RESID 30 (G): N 106.607 106.607 104.844 1.763 RESID 30 (G): C 174.813 174.813 174.847 -0.034 RESID 30 (G): CA 44.470 44.470 44.663 -0.193 RESID 30 (G): H 7.900 7.900 7.463 0.437 RESID 31 (H): N 120.071 120.071 120.527 -0.456 RESID 31 (H): HA 4.835 4.835 4.677 0.158 RESID 31 (H): C 174.690 174.690 174.246 0.444 RESID 31 (H): CA 55.940 55.940 56.007 -0.067 RESID 31 (H): CB 32.220 32.220 30.789 1.431 RESID 31 (H): H 7.556 7.556 7.907 -0.351 RESID 32 (K): N 122.416 122.416 121.630 0.786 RESID 32 (K): HA 4.729 4.729 4.426 0.303 RESID 32 (K): C 174.518 174.518 174.824 -0.306 RESID 32 (K): CA 54.906 54.906 56.443 -1.537 RESID 32 (K): CB 32.927 32.927 33.526 -0.599 RESID 33 (A): N 130.747 130.747 127.515 3.232 RESID 33 (A): HA 5.841 5.841 5.642 0.199 RESID 33 (A): C 175.582 175.582 176.273 -0.691 RESID 33 (A): CA 50.024 50.024 50.832 -0.808 RESID 33 (A): CB 22.439 22.439 22.459 -0.020 RESID 33 (A): H 8.813 8.813 8.527 0.286 RESID 34 (T): N 117.711 117.711 118.556 -0.845 RESID 34 (T): HA 4.360 4.360 4.703 -0.343 RESID 34 (T): C 171.283 171.283 173.461 -2.178 RESID 34 (T): CA 61.832 61.832 61.723 0.109 RESID 34 (T): CB 71.968 71.968 70.741 1.227 RESID 34 (T): H 7.793 7.793 8.217 -0.424 RESID 35 (V): N 127.185 127.185 121.872 5.313 RESID 35 (V): HA 4.159 4.159 4.641 -0.482 RESID 35 (V): C 174.646 174.646 174.564 0.082 RESID 35 (V): CA 62.061 62.061 60.850 1.211 RESID 35 (V): CB 32.673 32.673 32.390 0.283 RESID 35 (V): H 8.468 8.468 8.655 -0.187 RESID 36 (F): N 128.203 128.203 124.481 3.722 RESID 36 (F): HA 4.551 4.551 4.849 -0.298 RESID 36 (F): C 174.274 174.274 175.449 -1.175 RESID 36 (F): CA 57.868 57.868 57.224 0.644 RESID 36 (F): CB 40.423 40.423 40.061 0.362 RESID 36 (F): H 9.135 9.135 8.623 0.512 RESID 37 (E): N 124.111 124.111 123.226 0.885 RESID 37 (E): HA 4.450 4.450 4.157 0.293 RESID 37 (E): C 176.015 176.015 175.804 0.211 RESID 37 (E): CA 55.617 55.617 58.822 -3.205 RESID 37 (E): CB 31.744 31.744 30.306 1.438 RESID 38 (D): N 121.124 121.124 117.529 3.595 RESID 38 (D): HA 4.897 4.897 5.119 -0.222 RESID 38 (D): C 174.013 174.013 174.034 -0.021 RESID 38 (D): CA 54.494 54.494 51.164 3.330 RESID 38 (D): CB 40.735 40.735 41.476 -0.741 RESID 39 (P): HA 4.646 4.646 4.804 -0.158 RESID 39 (P): C 176.323 176.323 176.274 0.049 RESID 39 (P): CA 63.233 63.233 63.102 0.131 RESID 39 (P): CB 34.473 34.473 33.787 0.686 RESID 40 (E): N 119.725 119.725 117.130 2.595 RESID 40 (E): HA 4.719 4.719 4.807 -0.088 RESID 40 (E): C 177.896 177.896 177.510 0.386 RESID 40 (E): CA 53.830 53.830 54.229 -0.399 RESID 40 (E): CB 33.505 33.505 33.220 0.285 RESID 41 (L): N 124.500 124.500 123.705 0.795 RESID 41 (L): HA 3.899 3.899 3.983 -0.084 RESID 41 (L): C 178.785 178.785 177.716 1.069 RESID 41 (L): CA 58.544 58.544 58.382 0.162 RESID 41 (L): CB 41.674 41.674 41.925 -0.251 RESID 41 (L): H 9.202 9.202 9.016 0.186 RESID 42 (S): N 111.207 111.207 112.725 -1.518 RESID 42 (S): HA 4.013 4.013 4.184 -0.171 RESID 42 (S): C 176.393 176.393 175.185 1.208 RESID 42 (S): CA 61.564 61.564 60.649 0.915 RESID 42 (S): CB 60.532 60.532 62.678 -2.146 RESID 42 (S): H 8.412 8.412 8.320 0.092 RESID 43 (D): N 120.569 120.569 120.450 0.119 RESID 43 (D): HA 4.460 4.460 4.651 -0.191 RESID 43 (D): C 176.219 176.219 176.271 -0.052 RESID 43 (D): CA 56.920 56.920 55.862 1.058 RESID 43 (D): CB 42.830 42.830 40.805 2.025 RESID 44 (W): N 119.197 119.197 121.285 -2.088 RESID 44 (W): HA 4.215 4.215 4.546 -0.331 RESID 44 (W): C 177.212 177.212 178.157 -0.945 RESID 44 (W): CA 59.458 59.458 58.717 0.741 RESID 44 (W): CB 30.394 30.394 30.681 -0.287 RESID 44 (W): H 7.441 7.441 7.540 -0.099 RESID 45 (L): N 115.001 115.001 122.957 -7.956 RESID 45 (L): HA 4.175 4.175 4.201 -0.026 RESID 45 (L): C 176.359 176.359 175.646 0.713 RESID 45 (L): CA 59.501 59.501 59.731 -0.230 RESID 45 (L): CB 39.363 39.363 39.358 0.005 RESID 45 (L): H 7.590 7.590 8.809 -1.219 RESID 46 (P): HA 4.373 4.373 4.127 0.246 RESID 46 (P): C 176.821 176.821 176.756 0.065 RESID 46 (P): CA 65.173 65.173 65.336 -0.163 RESID 46 (P): CB 31.628 31.628 31.060 0.568 RESID 47 (Y): N 114.318 114.318 113.403 0.915 RESID 47 (Y): HA 4.147 4.147 4.708 -0.561 RESID 47 (Y): C 175.807 175.807 177.166 -1.359 RESID 47 (Y): CA 59.193 59.193 57.471 1.722 RESID 47 (Y): CB 38.091 38.091 38.930 -0.839 RESID 47 (Y): H 8.276 8.276 8.156 0.119 RESID 48 (Q): N 117.482 117.482 121.963 -4.481 RESID 48 (Q): HA 3.875 3.875 3.946 -0.071 RESID 48 (Q): C 174.396 174.396 176.371 -1.975 RESID 48 (Q): CA 60.000 60.000 59.441 0.559 RESID 48 (Q): CB 30.961 30.961 29.117 1.844 RESID 48 (Q): H 7.313 7.313 7.611 -0.298 RESID 49 (D): N 115.298 115.298 113.559 1.739 RESID 49 (D): HA 4.703 4.703 4.544 0.159 RESID 49 (D): C 176.365 176.365 176.233 0.132 RESID 49 (D): CA 51.804 51.804 54.316 -2.512 RESID 49 (D): CB 40.204 40.204 40.042 0.161 RESID 50 (K): N 124.506 124.506 117.959 6.547 RESID 50 (K): HA 4.593 4.593 4.555 0.038 RESID 50 (K): C 173.073 173.073 175.064 -1.991 RESID 50 (K): CA 54.603 54.603 55.672 -1.069 RESID 50 (K): CB 33.504 33.504 34.888 -1.384 RESID 51 (Y): N 119.088 119.088 116.548 2.540 RESID 51 (Y): HA 6.079 6.079 5.764 0.315 RESID 51 (Y): C 175.893 175.893 175.374 0.519 RESID 51 (Y): CA 56.407 56.407 57.066 -0.659 RESID 51 (Y): CB 42.658 42.658 42.771 -0.113 RESID 51 (Y): H 7.772 7.772 8.008 -0.236 RESID 52 (V): N 112.744 112.744 115.251 -2.507 RESID 52 (V): HA 5.485 5.485 5.020 0.465 RESID 52 (V): C 173.932 173.932 173.600 0.332 RESID 52 (V): CA 58.843 58.843 59.918 -1.075 RESID 52 (V): CB 36.318 36.318 35.936 0.382 RESID 52 (V): H 8.636 8.636 8.631 0.005 RESID 53 (L): N 124.951 124.951 120.052 4.899 RESID 53 (L): HA 4.902 4.902 5.402 -0.500 RESID 53 (L): C 175.011 175.011 174.498 0.513 RESID 53 (L): CA 52.768 52.768 54.242 -1.474 RESID 53 (L): CB 45.254 45.254 46.340 -1.086 RESID 53 (L): H 9.163 9.163 8.791 0.372 RESID 54 (V): N 128.590 128.590 122.288 6.302 RESID 54 (V): HA 4.427 4.427 5.032 -0.605 RESID 54 (V): C 173.920 173.920 174.101 -0.181 RESID 54 (V): CA 62.000 62.000 60.399 1.601 RESID 54 (V): CB 32.659 32.659 36.079 -3.420 RESID 54 (V): H 8.635 8.635 8.131 0.504 RESID 55 (V): N 128.366 128.366 121.863 6.503 RESID 55 (V): HA 5.130 5.130 5.200 -0.070 RESID 55 (V): C 174.780 174.780 174.665 0.115 RESID 55 (V): CA 59.759 59.759 59.764 -0.005 RESID 55 (V): CB 32.870 32.870 34.624 -1.754 RESID 55 (V): H 8.592 8.592 9.030 -0.438 RESID 56 (T): N 117.480 117.480 123.019 -5.539 RESID 56 (T): HA 6.170 6.170 4.986 1.184 RESID 56 (T): C 172.940 172.940 173.116 -0.176 RESID 56 (T): CA 58.470 58.470 61.347 -2.877 RESID 56 (T): CB 70.116 70.116 72.599 -2.483 RESID 56 (T): H 8.400 8.400 8.489 -0.089 RESID 57 (S): N 127.922 127.922 116.396 11.526 RESID 57 (S): HA 5.474 5.474 5.323 0.151 RESID 57 (S): C 173.902 173.902 173.645 0.257 RESID 57 (S): CA 56.692 56.692 56.992 -0.300 RESID 57 (S): CB 64.142 64.142 66.770 -2.628 RESID 57 (S): H 8.061 8.061 8.965 -0.904 RESID 58 (T): N 108.858 108.858 116.859 -8.001 RESID 58 (T): HA 4.441 4.441 5.134 -0.693 RESID 58 (T): C 172.910 172.910 173.940 -1.030 RESID 58 (T): CA 62.079 62.079 61.401 0.678 RESID 58 (T): CB 72.387 72.387 70.889 1.498 RESID 58 (T): H 6.312 6.312 8.489 -2.177 RESID 59 (T): N 122.985 122.985 118.044 4.941 RESID 59 (T): HA 3.349 3.349 4.459 -1.110 RESID 59 (T): C 172.660 172.660 173.743 -1.083 RESID 59 (T): CA 58.528 58.528 60.718 -2.190 RESID 59 (T): CB 69.981 69.981 70.299 -0.318 RESID 59 (T): H 8.799 8.799 8.821 -0.022 RESID 60 (G): N 107.060 107.060 109.316 -2.256 RESID 60 (G): C 175.153 175.153 174.684 0.469 RESID 60 (G): CA 47.536 47.536 47.240 0.295 RESID 60 (G): H 8.141 8.141 8.543 -0.402 RESID 61 (Q): N 121.782 121.782 122.338 -0.556 RESID 61 (Q): HA 4.443 4.443 4.436 0.007 RESID 61 (Q): C 175.766 175.766 175.156 0.610 RESID 61 (Q): CA 55.634 55.634 55.094 0.540 RESID 61 (Q): CB 27.455 27.455 29.879 -2.424 RESID 61 (Q): H 8.979 8.979 8.053 0.926 RESID 62 (G): N 107.952 107.952 108.741 -0.789 RESID 62 (G): C 173.048 173.048 173.481 -0.433 RESID 62 (G): CA 46.231 46.231 45.206 1.025 RESID 62 (G): H 8.212 8.212 7.887 0.325 RESID 63 (D): N 120.902 120.902 119.297 1.605 RESID 63 (D): HA 4.626 4.626 4.935 -0.309 RESID 63 (D): C 175.914 175.914 174.535 1.379 RESID 63 (D): CA 53.562 53.562 51.645 1.917 RESID 63 (D): CB 43.298 43.298 44.217 -0.918 RESID 64 (L): N 120.919 120.919 118.918 2.001 RESID 64 (L): HA 4.270 4.270 5.014 -0.745 RESID 64 (L): C 173.858 173.858 175.468 -1.610 RESID 64 (L): CA 52.798 52.798 52.279 0.519 RESID 64 (L): CB 42.116 42.116 40.995 1.121 RESID 64 (L): H 8.228 8.228 8.306 -0.078 RESID 65 (P): HA 4.101 4.101 4.452 -0.351 RESID 65 (P): C 176.766 176.766 176.926 -0.160 RESID 65 (P): CA 62.595 62.595 61.738 0.857 RESID 65 (P): CB 32.509 32.509 33.236 -0.727 RESID 66 (D): N 122.708 122.708 119.830 2.878 RESID 66 (D): HA 4.163 4.163 4.363 -0.200 RESID 66 (D): C 178.411 178.411 177.329 1.082 RESID 66 (D): CA 57.800 57.800 56.321 1.480 RESID 66 (D): CB 40.476 40.476 40.621 -0.145 RESID 67 (S): N 112.123 112.123 113.953 -1.830 RESID 67 (S): HA 4.295 4.295 4.413 -0.118 RESID 67 (S): C 175.629 175.629 175.121 0.508 RESID 67 (S): CA 60.793 60.793 60.747 0.046 RESID 67 (S): CB 64.140 64.140 63.735 0.405 RESID 67 (S): H 8.516 8.516 8.278 0.237 RESID 68 (I): N 121.520 121.520 119.448 2.072 RESID 68 (I): HA 5.116 5.116 4.397 0.719 RESID 68 (I): C 174.838 174.838 175.743 -0.905 RESID 68 (I): CA 60.748 60.748 60.873 -0.125 RESID 68 (I): CB 43.018 43.018 38.789 4.229 RESID 68 (I): H 7.964 7.964 7.775 0.189 RESID 69 (V): N 126.643 126.643 123.551 3.092 RESID 69 (V): HA 3.690 3.690 3.725 -0.035 RESID 69 (V): C 174.622 174.622 175.024 -0.402 RESID 69 (V): CA 68.856 68.856 69.121 -0.265 RESID 69 (V): CB 29.982 29.982 29.214 0.768 RESID 69 (V): H 7.385 7.385 7.851 -0.466 RESID 70 (P): HA 4.278 4.278 4.389 -0.111 RESID 70 (P): C 180.963 180.963 177.164 3.799 RESID 70 (P): CA 66.590 66.590 64.761 1.829 RESID 70 (P): CB 30.902 30.902 31.267 -0.365 RESID 71 (L): N 119.953 119.953 120.056 -0.103 RESID 71 (L): HA 3.817 3.817 4.226 -0.409 RESID 71 (L): C 176.465 176.465 177.952 -1.487 RESID 71 (L): CA 158.320 158.320 57.181 101.139 RESID 71 (L): CB 41.354 41.354 42.131 -0.777 RESID 71 (L): H 7.927 7.927 7.668 0.259 RESID 72 (F): N 120.155 120.155 120.892 -0.737 RESID 72 (F): HA 3.179 3.179 3.826 -0.647 RESID 72 (F): C 176.121 176.121 177.102 -0.981 RESID 72 (F): CA 62.036 62.036 62.244 -0.208 RESID 72 (F): CB 39.907 39.907 39.272 0.635 RESID 72 (F): H 7.990 7.990 8.809 -0.819 RESID 73 (Q): N 116.352 116.352 117.074 -0.722 RESID 73 (Q): HA 3.539 3.539 3.935 -0.396 RESID 73 (Q): C 177.978 177.978 178.795 -0.817 RESID 73 (Q): CA 58.269 58.269 58.819 -0.550 RESID 73 (Q): CB 28.275 28.275 27.676 0.599 RESID 73 (Q): H 9.016 9.016 8.817 0.199 RESID 74 (G): N 107.774 107.774 108.333 -0.559 RESID 74 (G): C 175.863 175.863 176.253 -0.390 RESID 74 (G): CA 47.371 47.371 46.408 0.963 RESID 74 (G): H 8.024 8.024 7.695 0.329 RESID 75 (I): N 124.254 124.254 123.657 0.597 RESID 75 (I): HA 3.050 3.050 3.448 -0.398 RESID 75 (I): C 178.632 178.632 177.836 0.796 RESID 75 (I): CA 65.480 65.480 64.922 0.558 RESID 75 (I): CB 38.040 38.040 37.487 0.553 RESID 75 (I): H 8.212 8.212 8.160 0.052 RESID 76 (K): N 119.953 119.953 119.748 0.205 RESID 76 (K): HA 3.304 3.304 3.611 -0.307 RESID 76 (K): C 177.897 177.897 178.135 -0.238 RESID 76 (K): CA 59.880 59.880 59.579 0.301 RESID 76 (K): CB 32.340 32.340 32.061 0.279 RESID 77 (D): N 115.846 115.846 116.283 -0.437 RESID 77 (D): HA 4.485 4.485 4.457 0.028 RESID 77 (D): C 178.849 178.849 177.884 0.965 RESID 77 (D): CA 56.370 56.370 56.447 -0.077 RESID 77 (D): CB 41.310 41.310 41.437 -0.127 RESID 78 (S): N 113.177 113.177 114.008 -0.831 RESID 78 (S): HA 4.743 4.743 4.344 0.399 RESID 78 (S): C 174.649 174.649 175.482 -0.833 RESID 78 (S): CA 64.730 64.730 60.202 4.528 RESID 78 (S): CB 60.090 60.090 64.234 -4.144 RESID 78 (S): H 8.277 8.277 8.062 0.215 RESID 79 (L): N 121.498 121.498 120.962 0.536 RESID 79 (L): HA 4.834 4.834 4.510 0.324 RESID 79 (L): C 176.270 176.270 178.872 -2.602 RESID 79 (L): CA 54.140 54.140 55.401 -1.261 RESID 79 (L): CB 39.170 39.170 42.711 -3.541 RESID 79 (L): H 7.010 7.010 7.533 -0.523 RESID 80 (G): N 109.713 109.713 107.638 2.075 RESID 80 (G): C 173.710 173.710 173.861 -0.151 RESID 80 (G): CA 46.360 46.360 46.654 -0.294 RESID 80 (G): H 7.500 7.500 8.121 -0.621 RESID 81 (F): N 122.163 122.163 119.412 2.751 RESID 81 (F): HA 5.052 5.052 4.838 0.214 RESID 81 (F): C 174.406 174.406 174.296 0.110 RESID 81 (F): CA 57.290 57.290 57.359 -0.069 RESID 81 (F): CB 40.680 40.680 42.715 -2.035 RESID 81 (F): H 8.005 8.005 7.827 0.178 RESID 82 (Q): N 126.999 126.999 119.131 7.868 RESID 82 (Q): HA 4.886 4.886 5.060 -0.174 RESID 82 (Q): C 172.761 172.761 174.218 -1.457 RESID 82 (Q): CA 54.270 54.270 54.166 0.104 RESID 82 (Q): CB 32.570 32.570 30.748 1.822 RESID 82 (Q): H 9.563 9.563 9.193 0.370 RESID 83 (P): HA 4.374 4.374 4.617 -0.243 RESID 83 (P): C 178.201 178.201 177.128 1.073 RESID 83 (P): CA 63.796 63.796 65.100 -1.304 RESID 83 (P): CB 31.883 31.883 31.710 0.172 RESID 84 (N): N 117.556 117.556 114.195 3.361 RESID 84 (N): HA 4.782 4.782 4.555 0.227 RESID 84 (N): C 173.437 173.437 175.261 -1.824 RESID 84 (N): CA 52.580 52.580 53.253 -0.673 RESID 84 (N): CB 39.390 39.390 37.944 1.446 RESID 84 (N): H 8.535 8.535 8.441 0.094 RESID 85 (L): N 125.064 125.064 122.705 2.359 RESID 85 (L): HA 4.041 4.041 4.484 -0.443 RESID 85 (L): C 175.826 175.826 175.473 0.353 RESID 85 (L): CA 55.888 55.888 54.809 1.079 RESID 85 (L): CB 42.451 42.451 41.538 0.913 RESID 85 (L): H 7.241 7.241 7.907 -0.666 RESID 86 (R): N 129.319 129.319 126.657 2.662 RESID 86 (R): HA 5.776 5.776 5.421 0.355 RESID 86 (R): C 175.521 175.521 175.730 -0.209 RESID 86 (R): CA 54.547 54.547 54.428 0.119 RESID 86 (R): CB 32.947 32.947 32.985 -0.038 RESID 87 (Y): N 118.245 118.245 120.716 -2.471 RESID 87 (Y): HA 6.749 6.749 5.858 0.891 RESID 87 (Y): C 172.904 172.904 173.619 -0.715 RESID 87 (Y): CA 55.258 55.258 56.118 -0.860 RESID 87 (Y): CB 44.978 44.978 41.638 3.341 RESID 87 (Y): H 8.870 8.870 8.776 0.094 RESID 88 (G): N 108.645 108.645 104.732 3.913 RESID 88 (G): C 172.706 172.706 171.674 1.032 RESID 88 (G): CA 43.718 43.718 43.822 -0.103 RESID 88 (G): H 8.960 8.960 8.066 0.894 RESID 89 (V): N 118.644 118.644 118.304 0.340 RESID 89 (V): HA 5.062 5.062 4.680 0.382 RESID 89 (V): C 173.120 173.120 173.900 -0.780 RESID 89 (V): CA 60.900 60.900 59.826 1.074 RESID 89 (V): CB 36.482 36.482 34.593 1.889 RESID 89 (V): H 7.542 7.542 8.100 -0.558 RESID 90 (I): N 125.753 125.753 123.710 2.043 RESID 90 (I): HA 3.872 3.872 4.292 -0.420 RESID 90 (I): C 172.415 172.415 173.852 -1.437 RESID 90 (I): CA 60.913 60.913 59.719 1.194 RESID 90 (I): CB 39.908 39.908 40.390 -0.482 RESID 90 (I): H 8.791 8.791 8.677 0.114 RESID 91 (A): N 130.575 130.575 128.897 1.678 RESID 91 (A): HA 5.085 5.085 5.565 -0.480 RESID 91 (A): C 174.101 174.101 174.739 -0.638 RESID 91 (A): CA 48.820 48.820 49.245 -0.425 RESID 91 (A): CB 22.050 22.050 23.197 -1.147 RESID 91 (A): H 9.323 9.323 8.921 0.402 RESID 92 (L): N 125.621 125.621 122.151 3.470 RESID 92 (L): HA 4.746 4.746 5.268 -0.522 RESID 92 (L): C 178.320 178.320 175.293 3.027 RESID 92 (L): CA 56.910 56.910 53.536 3.374 RESID 92 (L): CB 43.450 43.450 45.637 -2.187 RESID 92 (L): H 8.038 8.038 8.416 -0.378 RESID 93 (G): N 112.841 112.841 111.480 1.361 RESID 93 (G): C 174.247 174.247 171.394 2.853 RESID 93 (G): CA 46.810 46.810 46.024 0.786 RESID 93 (G): H 8.693 8.693 8.768 -0.075 RESID 94 (D): N 123.084 123.084 120.471 2.613 RESID 94 (D): HA 5.598 5.598 5.593 0.005 RESID 94 (D): C 176.405 176.405 176.842 -0.437 RESID 94 (D): CA 54.740 54.740 53.261 1.479 RESID 94 (D): CB 43.760 43.760 43.699 0.061 RESID 95 (S): N 126.113 126.113 120.532 5.581 RESID 95 (S): HA 3.913 3.913 4.192 -0.279 RESID 95 (S): C 175.379 175.379 175.316 0.063 RESID 95 (S): CA 60.450 60.450 60.396 0.054 RESID 95 (S): CB 61.450 61.450 63.142 -1.692 RESID 95 (S): H 9.350 9.350 9.136 0.214 RESID 96 (S): N 120.350 120.350 115.986 4.364 RESID 96 (S): HA 4.095 4.095 4.223 -0.128 RESID 96 (S): C 174.154 174.154 174.353 -0.199 RESID 96 (S): CA 60.532 60.532 60.380 0.152 RESID 96 (S): CB 62.714 62.714 63.251 -0.537 RESID 96 (S): H 9.232 9.232 8.429 0.803 RESID 97 (Y): N 121.261 121.261 119.065 2.196 RESID 97 (Y): HA 4.317 4.317 4.649 -0.332 RESID 97 (Y): C 175.741 175.741 176.658 -0.917 RESID 97 (Y): CA 57.308 57.308 57.175 0.133 RESID 97 (Y): CB 38.578 38.578 40.552 -1.974 RESID 97 (Y): H 7.867 7.867 7.693 0.174 RESID 98 (V): N 119.295 119.295 124.051 -4.756 RESID 98 (V): HA 3.880 3.880 3.788 0.091 RESID 98 (V): C 177.551 177.551 176.278 1.273 RESID 98 (V): CA 65.000 65.000 64.906 0.094 RESID 98 (V): CB 31.975 31.975 31.810 0.165 RESID 98 (V): H 8.287 8.287 8.727 -0.440 RESID 99 (N): N 118.985 118.985 116.211 2.774 RESID 99 (N): HA 5.057 5.057 4.731 0.326 RESID 99 (N): C 177.463 177.463 176.266 1.197 RESID 99 (N): CA 52.526 52.526 53.498 -0.972 RESID 99 (N): CB 37.406 37.406 38.533 -1.127 RESID 99 (N): H 8.312 8.312 8.161 0.151 RESID 100 (F): N 127.036 127.036 119.781 7.255 RESID 100 (F): HA 5.103 5.103 4.000 1.103 RESID 100 (F): C 175.806 175.806 175.719 0.087 RESID 100 (F): CA 57.180 57.180 61.052 -3.872 RESID 100 (F): CB 39.179 39.179 37.894 1.285 RESID 100 (F): H 8.144 8.144 8.078 0.066 RESID 101 (C): N 120.536 120.536 121.448 -0.912 RESID 101 (C): HA 3.505 3.505 4.111 -0.606 RESID 101 (C): C 175.061 175.061 176.029 -0.968 RESID 101 (C): CA 63.460 63.460 58.934 4.526 RESID 101 (C): CB 25.123 25.123 25.924 -0.801 RESID 101 (C): H 9.459 9.459 8.130 1.329 RESID 102 (N): N 115.763 115.763 121.636 -5.873 RESID 102 (N): HA 4.222 4.222 4.308 -0.086 RESID 102 (N): C 177.024 177.024 177.190 -0.166 RESID 102 (N): CA 56.919 56.919 56.915 0.004 RESID 102 (N): CB 39.207 39.207 38.405 0.802 RESID 102 (N): H 7.188 7.188 8.288 -1.100 RESID 103 (G): N 109.259 109.259 106.499 2.760 RESID 103 (G): C 174.936 174.936 175.864 -0.928 RESID 103 (G): CA 46.868 46.868 46.912 -0.044 RESID 103 (G): H 9.310 9.310 8.389 0.921 RESID 104 (G): N 107.133 107.133 109.807 -2.674 RESID 104 (G): C 174.918 174.918 176.165 -1.247 RESID 104 (G): CA 47.125 47.125 46.218 0.907 RESID 104 (G): H 6.864 6.864 7.615 -0.751 RESID 105 (K): N 120.477 120.477 122.701 -2.224 RESID 105 (K): HA 3.909 3.909 3.955 -0.046 RESID 105 (K): C 179.483 179.483 179.187 0.296 RESID 105 (K): CA 60.559 60.559 59.744 0.815 RESID 105 (K): CB 32.086 32.086 32.274 -0.188 RESID 106 (Q): N 119.776 119.776 118.248 1.528 RESID 106 (Q): HA 4.176 4.176 4.083 0.093 RESID 106 (Q): C 179.395 179.395 178.425 0.970 RESID 106 (Q): CA 59.116 59.116 58.926 0.190 RESID 106 (Q): CB 29.337 29.337 28.554 0.783 RESID 106 (Q): H 8.516 8.516 8.494 0.022 RESID 107 (F): N 123.271 123.271 118.617 4.654 RESID 107 (F): HA 4.212 4.212 4.362 -0.150 RESID 107 (F): C 178.316 178.316 176.979 1.337 RESID 107 (F): CA 62.570 62.570 60.968 1.602 RESID 107 (F): CB 39.919 39.919 39.207 0.712 RESID 107 (F): H 7.746 7.746 7.811 -0.065 RESID 108 (D): N 117.940 117.940 120.098 -2.158 RESID 108 (D): HA 4.377 4.377 4.654 -0.277 RESID 108 (D): C 177.416 177.416 178.114 -0.698 RESID 108 (D): CA 58.469 58.469 56.746 1.723 RESID 108 (D): CB 44.090 44.090 41.140 2.950 RESID 109 (A): N 118.985 118.985 123.228 -4.243 RESID 109 (A): HA 4.060 4.060 4.058 0.002 RESID 109 (A): C 180.599 180.599 179.555 1.044 RESID 109 (A): CA 55.118 55.118 55.174 -0.056 RESID 109 (A): CB 18.137 18.137 18.329 -0.192 RESID 109 (A): H 8.290 8.290 8.361 -0.071 RESID 110 (L): N 120.842 120.842 118.004 2.838 RESID 110 (L): HA 4.086 4.086 3.708 0.378 RESID 110 (L): C 177.909 177.909 177.510 0.399 RESID 110 (L): CA 57.797 57.797 57.408 0.389 RESID 110 (L): CB 41.679 41.679 41.562 0.117 RESID 110 (L): H 7.749 7.749 7.996 -0.247 RESID 111 (L): N 117.658 117.658 114.701 2.957 RESID 111 (L): HA 3.713 3.713 4.122 -0.409 RESID 111 (L): C 179.924 179.924 179.070 0.854 RESID 111 (L): CA 58.212 58.212 56.213 1.999 RESID 111 (L): CB 38.962 38.962 42.102 -3.140 RESID 111 (L): H 7.737 7.737 7.182 0.555 RESID 112 (Q): N 119.073 119.073 119.586 -0.513 RESID 112 (Q): HA 4.142 4.142 4.160 -0.018 RESID 112 (Q): C 181.257 181.257 179.217 2.040 RESID 112 (Q): CA 58.985 58.985 57.968 1.017 RESID 112 (Q): CB 29.368 29.368 28.053 1.315 RESID 112 (Q): H 8.462 8.462 8.749 -0.287 RESID 113 (E): N 123.470 123.470 120.394 3.076 RESID 113 (E): HA 4.193 4.193 4.102 0.091 RESID 113 (E): C 178.068 178.068 177.318 0.750 RESID 113 (E): CA 59.243 59.243 58.116 1.127 RESID 113 (E): CB 29.288 29.288 29.129 0.159 RESID 114 (Q): N 117.862 117.862 117.298 0.564 RESID 114 (Q): HA 4.599 4.599 4.276 0.323 RESID 114 (Q): C 174.545 174.545 174.789 -0.244 RESID 114 (Q): CA 56.487 56.487 54.959 1.528 RESID 114 (Q): CB 25.764 25.764 29.439 -3.675 RESID 114 (Q): H 7.510 7.510 7.393 0.117 RESID 115 (S): N 109.754 109.754 112.015 -2.261 RESID 115 (S): HA 4.193 4.193 4.056 0.137 RESID 115 (S): C 172.384 172.384 174.120 -1.736 RESID 115 (S): CA 60.405 60.405 59.762 0.643 RESID 115 (S): CB 61.365 61.365 61.690 -0.325 RESID 115 (S): H 7.942 7.942 8.169 -0.227 RESID 116 (A): N 121.647 121.647 123.701 -2.054 RESID 116 (A): HA 4.803 4.803 4.537 0.266 RESID 116 (A): C 176.827 176.827 177.440 -0.613 RESID 116 (A): CA 51.772 51.772 52.732 -0.960 RESID 116 (A): CB 21.370 21.370 19.883 1.487 RESID 116 (A): H 7.798 7.798 7.888 -0.090 RESID 117 (Q): N 118.679 118.679 117.823 0.856 RESID 117 (Q): HA 4.611 4.611 4.798 -0.187 RESID 117 (Q): C 173.863 173.863 174.759 -0.896 RESID 117 (Q): CA 54.672 54.672 54.993 -0.321 RESID 117 (Q): CB 30.843 30.843 33.537 -2.694 RESID 117 (Q): H 8.591 8.591 8.670 -0.079 RESID 118 (R): N 128.711 128.711 121.509 7.202 RESID 118 (R): HA 3.359 3.359 5.063 -1.704 RESID 118 (R): C 176.859 176.859 175.598 1.261 RESID 118 (R): CA 56.149 56.149 55.374 0.775 RESID 118 (R): CB 30.320 30.320 33.135 -2.815 RESID 119 (V): N 132.609 132.609 120.899 11.710 RESID 119 (V): HA 4.128 4.128 4.384 -0.256 RESID 119 (V): C 176.801 176.801 174.822 1.979 RESID 119 (V): CA 62.278 62.278 61.177 1.101 RESID 119 (V): CB 32.689 32.689 30.843 1.846 RESID 119 (V): H 9.568 9.568 9.135 0.433 RESID 120 (G): N 116.879 116.879 107.061 9.818 RESID 120 (G): C 172.806 172.806 172.144 0.662 RESID 120 (G): CA 44.087 44.087 45.007 -0.920 RESID 120 (G): H 8.771 8.771 7.709 1.062 RESID 121 (E): N 119.353 119.353 118.253 1.100 RESID 121 (E): HA 4.671 4.671 4.547 0.124 RESID 121 (E): C 177.354 177.354 176.069 1.285 RESID 121 (E): CA 54.568 54.568 55.222 -0.654 RESID 121 (E): CB 31.658 31.658 31.397 0.261 RESID 122 (M): N 123.600 123.600 122.170 1.430 RESID 122 (M): HA 4.469 4.469 4.473 -0.004 RESID 122 (M): C 175.555 175.555 175.849 -0.294 RESID 122 (M): CA 56.925 56.925 55.853 1.072 RESID 122 (M): CB 34.256 34.256 33.278 0.978 RESID 122 (M): H 8.917 8.917 8.466 0.451 RESID 123 (L): N 130.351 130.351 127.755 2.596 RESID 123 (L): HA 4.348 4.348 4.417 -0.069 RESID 123 (L): C 173.492 173.492 174.850 -1.358 RESID 123 (L): CA 53.800 53.800 54.427 -0.627 RESID 123 (L): CB 41.185 41.185 42.918 -1.733 RESID 123 (L): H 7.667 7.667 8.422 -0.755 RESID 124 (L): N 127.925 127.925 127.042 0.883 RESID 124 (L): HA 5.059 5.059 4.768 0.291 RESID 124 (L): C 176.395 176.395 176.367 0.028 RESID 124 (L): CA 54.190 54.190 53.344 0.846 RESID 124 (L): CB 41.240 41.240 42.162 -0.922 RESID 124 (L): H 8.385 8.385 8.314 0.071 RESID 125 (I): N 125.353 125.353 123.977 1.376 RESID 125 (I): HA 4.168 4.168 4.221 -0.053 RESID 125 (I): C 173.620 173.620 174.739 -1.119 RESID 125 (I): CA 61.563 61.563 61.344 0.219 RESID 125 (I): CB 39.350 39.350 39.467 -0.117 RESID 125 (I): H 8.991 8.991 8.764 0.227 RESID 126 (D): N 126.912 126.912 127.581 -0.669 RESID 126 (D): HA 5.057 5.057 5.463 -0.406 RESID 126 (D): C 177.281 177.281 176.194 1.087 RESID 126 (D): CA 51.650 51.650 52.670 -1.020 RESID 126 (D): CB 42.040 42.040 42.825 -0.784 RESID 127 (A): N 131.253 131.253 129.817 1.436 RESID 127 (A): HA 4.319 4.319 4.533 -0.214 RESID 127 (A): C 178.727 178.727 178.232 0.495 RESID 127 (A): CA 54.820 54.820 53.942 0.878 RESID 127 (A): CB 19.130 19.130 18.888 0.242 RESID 127 (A): H 10.021 10.021 8.901 1.120 RESID 128 (S): N 111.765 111.765 112.539 -0.774 RESID 128 (S): HA 4.208 4.208 4.332 -0.124 RESID 128 (S): C 174.873 174.873 175.181 -0.308 RESID 128 (S): CA 62.010 62.010 60.332 1.678 RESID 128 (S): CB 63.330 63.330 64.002 -0.672 RESID 128 (S): H 8.402 8.402 8.376 0.026 RESID 129 (E): N 119.983 119.983 117.457 2.526 RESID 129 (E): HA 4.474 4.474 4.497 -0.023 RESID 129 (E): C 176.030 176.030 176.067 -0.037 RESID 129 (E): CA 56.407 56.407 55.978 0.429 RESID 129 (E): CB 32.430 32.430 31.258 1.172 RESID 130 (N): N 116.806 116.806 120.169 -3.363 RESID 130 (N): HA 5.245 5.245 5.121 0.124 RESID 130 (N): C 171.685 171.685 173.695 -2.010 RESID 130 (N): CA 51.020 51.020 50.007 1.013 RESID 130 (N): CB 40.180 40.180 40.029 0.151 RESID 130 (N): H 8.440 8.440 8.074 0.366 RESID 131 (P): HA 4.564 4.564 4.642 -0.078 RESID 131 (P): C 176.382 176.382 176.530 -0.148 RESID 131 (P): CA 63.853 63.853 63.607 0.246 RESID 131 (P): CB 32.247 32.247 32.088 0.159 RESID 132 (E): N 120.155 120.155 119.860 0.295 RESID 132 (E): HA 5.107 5.107 4.780 0.327 RESID 132 (E): C 174.629 174.629 174.646 -0.017 RESID 132 (E): CA 53.055 53.055 53.169 -0.113 RESID 132 (E): CB 29.318 29.318 30.593 -1.275 RESID 133 (P): HA 4.000 4.000 4.136 -0.136 RESID 133 (P): C 177.798 177.798 178.653 -0.855 RESID 133 (P): CA 65.684 65.684 65.481 0.203 RESID 133 (P): CB 31.833 31.833 31.977 -0.144 RESID 134 (E): N 123.048 123.048 118.185 4.863 RESID 134 (E): HA 5.300 5.300 4.033 1.267 RESID 134 (E): C 178.429 178.429 178.553 -0.124 RESID 134 (E): CA 57.494 57.494 59.837 -2.342 RESID 134 (E): CB 26.760 26.760 29.322 -2.562 RESID 135 (T): N 113.971 113.971 111.511 2.460 RESID 135 (T): HA 4.176 4.176 4.234 -0.058 RESID 135 (T): C 176.490 176.490 175.940 0.550 RESID 135 (T): CA 64.979 64.979 64.977 0.002 RESID 135 (T): CB 69.064 69.064 68.580 0.484 RESID 135 (T): H 8.025 8.025 8.073 -0.048 RESID 136 (E): N 119.297 119.297 119.952 -0.655 RESID 136 (E): HA 4.600 4.600 4.561 0.039 RESID 136 (E): C 178.528 178.528 176.592 1.936 RESID 136 (E): CA 56.407 56.407 56.606 -0.199 RESID 136 (E): CB 32.221 32.221 31.031 1.190 RESID 137 (S): N 117.339 117.339 114.093 3.246 RESID 137 (S): HA 4.019 4.019 4.680 -0.661 RESID 137 (S): C 175.727 175.727 175.678 0.049 RESID 137 (S): CA 62.337 62.337 59.608 2.729 RESID 137 (S): CB 61.527 61.527 65.658 -4.131 RESID 137 (S): H 8.905 8.905 8.033 0.872 RESID 138 (N): N 124.278 124.278 122.723 1.555 RESID 138 (N): HA 4.621 4.621 4.672 -0.051 RESID 138 (N): C 175.787 175.787 174.892 0.895 RESID 138 (N): CA 57.690 57.690 57.836 -0.146 RESID 138 (N): CB 34.196 34.196 37.291 -3.095 RESID 138 (N): H 8.481 8.481 8.794 -0.313 RESID 139 (P): HA 4.469 4.469 4.502 -0.033 RESID 139 (P): C 180.133 180.133 178.698 1.435 RESID 139 (P): CA 65.698 65.698 64.854 0.844 RESID 139 (P): CB 30.591 30.591 31.429 -0.838 RESID 140 (W): N 120.294 120.294 121.227 -0.933 RESID 140 (W): HA 4.341 4.341 4.395 -0.054 RESID 140 (W): C 179.336 179.336 177.951 1.385 RESID 140 (W): CA 62.303 62.303 61.089 1.214 RESID 140 (W): CB 30.884 30.884 29.313 1.571 RESID 140 (W): H 7.067 7.067 7.878 -0.811 RESID 141 (V): N 123.735 123.735 118.433 5.302 RESID 141 (V): HA 3.763 3.763 3.739 0.024 RESID 141 (V): C 177.493 177.493 178.365 -0.872 RESID 141 (V): CA 66.720 66.720 67.284 -0.564 RESID 141 (V): CB 31.420 31.420 31.561 -0.141 RESID 141 (V): H 9.699 9.699 8.706 0.993 RESID 142 (E): N 120.710 120.710 119.477 1.233 RESID 142 (E): HA 3.752 3.752 3.995 -0.243 RESID 142 (E): C 178.906 178.906 178.681 0.225 RESID 142 (E): CA 59.516 59.516 59.652 -0.136 RESID 142 (E): CB 29.579 29.579 29.594 -0.015 RESID 143 (Q): N 115.452 115.452 121.006 -5.554 RESID 143 (Q): HA 4.333 4.333 4.100 0.233 RESID 143 (Q): C 177.691 177.691 177.302 0.389 RESID 143 (Q): CA 59.232 59.232 59.226 0.006 RESID 143 (Q): CB 28.564 28.564 29.119 -0.555 RESID 144 (W): N 127.610 127.610 121.964 5.646 RESID 144 (W): HA 3.355 3.355 4.032 -0.677 RESID 144 (W): C 178.191 178.191 178.913 -0.722 RESID 144 (W): CA 62.853 62.853 60.336 2.517 RESID 144 (W): CB 28.564 28.564 28.877 -0.313 RESID 144 (W): H 9.263 9.263 8.650 0.613 RESID 145 (G): N 129.700 129.700 106.072 23.628 RESID 145 (G): C 177.335 177.335 175.559 1.776 RESID 145 (G): CA 46.801 46.801 47.312 -0.511 RESID 145 (G): H 8.841 8.841 8.826 0.015 RESID 146 (T): N 111.360 111.360 115.652 -4.292 RESID 146 (T): HA 4.329 4.329 4.090 0.239 RESID 146 (T): C 175.550 175.550 175.721 -0.171 RESID 146 (T): CA 63.380 63.380 64.855 -1.475 RESID 146 (T): CB 69.764 69.764 68.346 1.418 RESID 146 (T): H 7.543 7.543 7.688 -0.145 RESID 147 (L): N 121.255 121.255 120.211 1.044 RESID 147 (L): HA 4.070 4.070 4.098 -0.028 RESID 147 (L): C 177.137 177.137 177.679 -0.542 RESID 147 (L): CA 54.603 54.603 55.577 -0.974 RESID 147 (L): CB 41.165 41.165 41.468 -0.303 RESID 147 (L): H 7.471 7.471 7.164 0.307 RESID 148 (L): N 117.751 117.751 117.293 0.458 RESID 148 (L): HA 3.726 3.726 3.429 0.297 RESID 148 (L): C 175.594 175.594 176.788 -1.194 RESID 148 (L): CA 53.829 53.829 56.123 -2.294 RESID 148 (L): CB 39.700 39.700 41.448 -1.748 RESID 148 (L): H 6.483 6.483 7.057 -0.574 N HA C CA CB H RESID 3 (E): 4.291 -0.176 -0.667 0.507 -0.951 ----- RESID 4 (I): -0.950 0.212 0.711 0.413 2.510 -0.236 RESID 5 (G): 7.333 ----- -1.157 0.597 ----- 0.765 RESID 6 (I): 2.192 0.551 -0.570 0.148 0.048 0.615 RESID 7 (F): 0.931 -0.334 -0.483 1.403 0.997 -0.004 RESID 8 (V): 1.771 -0.038 -0.002 1.453 0.154 -1.168 RESID 9 (G): 1.412 ----- -1.544 0.173 ----- 0.285 RESID 10 (T): 0.669 0.274 -0.973 -0.433 0.140 -0.689 RESID 11 (M): 10.906 0.086 1.574 -0.839 -1.600 2.377 RESID 12 (Y): 3.133 0.147 0.027 -1.652 -1.497 0.449 RESID 13 (G): 2.967 ----- 1.878 1.079 ----- 0.399 RESID 14 (N): 10.276 -0.113 1.926 2.760 -0.142 2.323 RESID 15 (S): 5.718 -0.469 0.194 2.202 0.365 3.523 RESID 16 (L): -4.977 -0.061 -1.093 0.197 0.055 -0.990 RESID 17 (L): 3.126 0.172 1.311 0.689 -0.498 -0.445 RESID 18 (V): 0.641 -0.416 0.940 0.747 0.313 0.375 RESID 19 (A): 0.533 -0.215 -1.436 0.278 2.494 0.808 RESID 20 (E): 0.799 0.126 1.730 0.084 -0.399 ----- RESID 21 (E): 3.150 -0.036 0.572 0.261 -0.203 ----- RESID 22 (A): -0.193 0.059 -0.263 -0.881 -0.142 -0.096 RESID 23 (E): 1.027 -0.495 -0.194 0.798 -0.682 ----- RESID 24 (A): 0.480 -0.027 1.237 0.365 -0.188 -0.060 RESID 25 (I): 2.376 0.059 0.154 -0.818 1.100 -0.470 RESID 26 (L): 0.043 0.014 0.549 0.127 -0.663 0.110 RESID 27 (T): 2.136 0.303 1.662 -0.649 0.026 0.672 RESID 28 (A): 2.850 0.067 0.405 0.442 -0.588 -0.343 RESID 29 (Q): 0.962 0.006 0.087 0.441 0.114 -0.443 RESID 30 (G): 1.763 ----- -0.034 -0.193 ----- 0.437 RESID 31 (H): -0.456 0.158 0.444 -0.067 1.431 -0.351 RESID 32 (K): 0.786 0.303 -0.306 -1.537 -0.599 ----- RESID 33 (A): 3.232 0.199 -0.691 -0.808 -0.020 0.286 RESID 34 (T): -0.845 -0.343 -2.178 0.109 1.227 -0.424 RESID 35 (V): 5.313 -0.482 0.082 1.211 0.283 -0.187 RESID 36 (F): 3.722 -0.298 -1.175 0.644 0.362 0.512 RESID 37 (E): 0.885 0.293 0.211 -3.205 1.438 ----- RESID 38 (D): 3.595 -0.222 -0.021 3.330 -0.741 ----- RESID 39 (P): ----- -0.158 0.049 0.131 0.686 ----- RESID 40 (E): 2.595 -0.088 0.386 -0.399 0.285 ----- RESID 41 (L): 0.795 -0.084 1.069 0.162 -0.251 0.186 RESID 42 (S): -1.518 -0.171 1.208 0.915 -2.146 0.092 RESID 43 (D): 0.119 -0.191 -0.052 1.058 2.025 ----- RESID 44 (W): -2.088 -0.331 -0.945 0.741 -0.287 -0.099 RESID 45 (L): -7.956 -0.026 0.713 -0.230 0.005 -1.219 RESID 46 (P): ----- 0.246 0.065 -0.163 0.568 ----- RESID 47 (Y): 0.915 -0.561 -1.359 1.722 -0.839 0.119 RESID 48 (Q): -4.481 -0.071 -1.975 0.559 1.844 -0.298 RESID 49 (D): 1.739 0.159 0.132 -2.512 0.161 ----- RESID 50 (K): 6.547 0.038 -1.991 -1.069 -1.384 ----- RESID 51 (Y): 2.540 0.315 0.519 -0.659 -0.113 -0.236 RESID 52 (V): -2.507 0.465 0.332 -1.075 0.382 0.005 RESID 53 (L): 4.899 -0.500 0.513 -1.474 -1.086 0.372 RESID 54 (V): 6.302 -0.605 -0.181 1.601 -3.420 0.504 RESID 55 (V): 6.503 -0.070 0.115 -0.005 -1.754 -0.438 RESID 56 (T): -5.539 1.184 -0.176 -2.877 -2.483 -0.089 RESID 57 (S): 11.526 0.151 0.257 -0.300 -2.628 -0.904 RESID 58 (T): -8.001 -0.693 -1.030 0.678 1.498 -2.177 RESID 59 (T): 4.941 -1.110 -1.083 -2.190 -0.318 -0.022 RESID 60 (G): -2.256 ----- 0.469 0.295 ----- -0.402 RESID 61 (Q): -0.556 0.007 0.610 0.540 -2.424 0.926 RESID 62 (G): -0.789 ----- -0.433 1.025 ----- 0.325 RESID 63 (D): 1.605 -0.309 1.379 1.917 -0.918 ----- RESID 64 (L): 2.001 -0.745 -1.610 0.519 1.121 -0.078 RESID 65 (P): ----- -0.351 -0.160 0.857 -0.727 ----- RESID 66 (D): 2.878 -0.200 1.082 1.480 -0.145 ----- RESID 67 (S): -1.830 -0.118 0.508 0.046 0.405 0.237 RESID 68 (I): 2.072 0.719 -0.905 -0.125 4.229 0.189 RESID 69 (V): 3.092 -0.035 -0.402 -0.265 0.768 -0.466 RESID 70 (P): ----- -0.111 3.799 1.829 -0.365 ----- RESID 71 (L): -0.103 -0.409 -1.487 101.139 -0.777 0.259 RESID 72 (F): -0.737 -0.647 -0.981 -0.208 0.635 -0.819 RESID 73 (Q): -0.722 -0.396 -0.817 -0.550 0.599 0.199 RESID 74 (G): -0.559 ----- -0.390 0.963 ----- 0.329 RESID 75 (I): 0.597 -0.398 0.796 0.558 0.553 0.052 RESID 76 (K): 0.205 -0.307 -0.238 0.301 0.279 ----- RESID 77 (D): -0.437 0.028 0.965 -0.077 -0.127 ----- RESID 78 (S): -0.831 0.399 -0.833 4.528 -4.144 0.215 RESID 79 (L): 0.536 0.324 -2.602 -1.261 -3.541 -0.523 RESID 80 (G): 2.075 ----- -0.151 -0.294 ----- -0.621 RESID 81 (F): 2.751 0.214 0.110 -0.069 -2.035 0.178 RESID 82 (Q): 7.868 -0.174 -1.457 0.104 1.822 0.370 RESID 83 (P): ----- -0.243 1.073 -1.304 0.172 ----- RESID 84 (N): 3.361 0.227 -1.824 -0.673 1.446 0.094 RESID 85 (L): 2.359 -0.443 0.353 1.079 0.913 -0.666 RESID 86 (R): 2.662 0.355 -0.209 0.119 -0.038 ----- RESID 87 (Y): -2.471 0.891 -0.715 -0.860 3.341 0.094 RESID 88 (G): 3.913 ----- 1.032 -0.103 ----- 0.894 RESID 89 (V): 0.340 0.382 -0.780 1.074 1.889 -0.558 RESID 90 (I): 2.043 -0.420 -1.437 1.194 -0.482 0.114 RESID 91 (A): 1.678 -0.480 -0.638 -0.425 -1.147 0.402 RESID 92 (L): 3.470 -0.522 3.027 3.374 -2.187 -0.378 RESID 93 (G): 1.361 ----- 2.853 0.786 ----- -0.075 RESID 94 (D): 2.613 0.005 -0.437 1.479 0.061 ----- RESID 95 (S): 5.581 -0.279 0.063 0.054 -1.692 0.214 RESID 96 (S): 4.364 -0.128 -0.199 0.152 -0.537 0.803 RESID 97 (Y): 2.196 -0.332 -0.917 0.133 -1.974 0.174 RESID 98 (V): -4.756 0.091 1.273 0.094 0.165 -0.440 RESID 99 (N): 2.774 0.326 1.197 -0.972 -1.127 0.151 RESID 100 (F): 7.255 1.103 0.087 -3.872 1.285 0.066 RESID 101 (C): -0.912 -0.606 -0.968 4.526 -0.801 1.329 RESID 102 (N): -5.873 -0.086 -0.166 0.004 0.802 -1.100 RESID 103 (G): 2.760 ----- -0.928 -0.044 ----- 0.921 RESID 104 (G): -2.674 ----- -1.247 0.907 ----- -0.751 RESID 105 (K): -2.224 -0.046 0.296 0.815 -0.188 ----- RESID 106 (Q): 1.528 0.093 0.970 0.190 0.783 0.022 RESID 107 (F): 4.654 -0.150 1.337 1.602 0.712 -0.065 RESID 108 (D): -2.158 -0.277 -0.698 1.723 2.950 ----- RESID 109 (A): -4.243 0.002 1.044 -0.056 -0.192 -0.071 RESID 110 (L): 2.838 0.378 0.399 0.389 0.117 -0.247 RESID 111 (L): 2.957 -0.409 0.854 1.999 -3.140 0.555 RESID 112 (Q): -0.513 -0.018 2.040 1.017 1.315 -0.287 RESID 113 (E): 3.076 0.091 0.750 1.127 0.159 ----- RESID 114 (Q): 0.564 0.323 -0.244 1.528 -3.675 0.117 RESID 115 (S): -2.261 0.137 -1.736 0.643 -0.325 -0.227 RESID 116 (A): -2.054 0.266 -0.613 -0.960 1.487 -0.090 RESID 117 (Q): 0.856 -0.187 -0.896 -0.321 -2.694 -0.079 RESID 118 (R): 7.202 -1.704 1.261 0.775 -2.815 ----- RESID 119 (V): 11.710 -0.256 1.979 1.101 1.846 0.433 RESID 120 (G): 9.818 ----- 0.662 -0.920 ----- 1.062 RESID 121 (E): 1.100 0.124 1.285 -0.654 0.261 ----- RESID 122 (M): 1.430 -0.004 -0.294 1.072 0.978 0.451 RESID 123 (L): 2.596 -0.069 -1.358 -0.627 -1.733 -0.755 RESID 124 (L): 0.883 0.291 0.028 0.846 -0.922 0.071 RESID 125 (I): 1.376 -0.053 -1.119 0.219 -0.117 0.227 RESID 126 (D): -0.669 -0.406 1.087 -1.020 -0.784 ----- RESID 127 (A): 1.436 -0.214 0.495 0.878 0.242 1.120 RESID 128 (S): -0.774 -0.124 -0.308 1.678 -0.672 0.026 RESID 129 (E): 2.526 -0.023 -0.037 0.429 1.172 ----- RESID 130 (N): -3.363 0.124 -2.010 1.013 0.151 0.366 RESID 131 (P): ----- -0.078 -0.148 0.246 0.159 ----- RESID 132 (E): 0.295 0.327 -0.017 -0.113 -1.275 ----- RESID 133 (P): ----- -0.136 -0.855 0.203 -0.144 ----- RESID 134 (E): 4.863 1.267 -0.124 -2.342 -2.562 ----- RESID 135 (T): 2.460 -0.058 0.550 0.002 0.484 -0.048 RESID 136 (E): -0.655 0.039 1.936 -0.199 1.190 ----- RESID 137 (S): 3.246 -0.661 0.049 2.729 -4.131 0.872 RESID 138 (N): 1.555 -0.051 0.895 -0.146 -3.095 -0.313 RESID 139 (P): ----- -0.033 1.435 0.844 -0.838 ----- RESID 140 (W): -0.933 -0.054 1.385 1.214 1.571 -0.811 RESID 141 (V): 5.302 0.024 -0.872 -0.564 -0.141 0.993 RESID 142 (E): 1.233 -0.243 0.225 -0.136 -0.015 ----- RESID 143 (Q): -5.554 0.233 0.389 0.006 -0.555 ----- RESID 144 (W): 5.646 -0.677 -0.722 2.517 -0.313 0.613 RESID 145 (G): 23.628 ----- 1.776 -0.511 ----- 0.015 RESID 146 (T): -4.292 0.239 -0.171 -1.475 1.418 -0.145 RESID 147 (L): 1.044 -0.028 -0.542 -0.974 -0.303 0.307 RESID 148 (L): 0.458 0.297 -1.194 -2.294 -1.748 -0.574 DATA CS_STAT_INFO N RMS: 4.265 ppm Count: 138 Average Difference: -1.626 +/- 3.957 ppm DATA CS_STAT_INFO HA RMS: 0.449 ppm Count: 161 Average Difference: 0.025 +/- 0.450 ppm DATA CS_STAT_INFO C RMS: 1.086 ppm Count: 147 Average Difference: -0.036 +/- 1.089 ppm DATA CS_STAT_INFO CA RMS: 8.439 ppm Count: 147 Average Difference: -0.939 +/- 8.415 ppm DATA CS_STAT_INFO CB RMS: 1.476 ppm Count: 133 Average Difference: 0.203 +/- 1.468 ppm DATA CS_STAT_INFO HN RMS: 0.719 ppm Count: 109 Average Difference: -0.083 +/- 0.717 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.257 4.257 4.933 -0.676 RESID 2 (A): C 173.331 173.331 174.415 -1.084 RESID 2 (A): CA 51.641 51.641 51.187 0.454 RESID 2 (A): CB 20.315 20.315 22.826 -2.511 RESID 3 (E): N 122.603 122.603 120.066 2.537 RESID 3 (E): HA 5.295 5.295 5.285 0.010 RESID 3 (E): C 174.634 174.634 175.174 -0.540 RESID 3 (E): CA 55.952 55.952 55.587 0.365 RESID 3 (E): CB 31.825 31.825 32.336 -0.510 RESID 4 (I): N 121.108 121.108 125.518 -4.410 RESID 4 (I): HA 5.092 5.092 5.104 -0.012 RESID 4 (I): C 175.485 175.485 175.373 0.112 RESID 4 (I): CA 59.930 59.930 57.730 2.200 RESID 4 (I): CB 43.739 43.739 39.559 4.180 RESID 4 (I): H 8.850 8.850 8.991 -0.141 RESID 5 (G): N 120.022 120.022 112.537 7.485 RESID 5 (G): C 171.252 171.252 172.084 -0.832 RESID 5 (G): CA 43.910 43.910 43.113 0.797 RESID 5 (G): H 8.366 8.366 7.956 0.410 RESID 6 (I): N 127.376 127.376 125.325 2.051 RESID 6 (I): HA 5.249 5.249 4.774 0.475 RESID 6 (I): C 173.960 173.960 174.153 -0.193 RESID 6 (I): CA 60.061 60.061 59.853 0.208 RESID 6 (I): CB 38.103 38.103 39.047 -0.944 RESID 6 (I): H 9.039 9.039 8.515 0.524 RESID 7 (F): N 127.723 127.723 126.817 0.906 RESID 7 (F): HA 4.728 4.728 4.987 -0.259 RESID 7 (F): C 174.461 174.461 175.267 -0.806 RESID 7 (F): CA 58.422 58.422 56.632 1.790 RESID 7 (F): CB 42.067 42.067 40.013 2.054 RESID 7 (F): H 8.921 8.921 9.030 -0.109 RESID 8 (V): N 122.014 122.014 123.676 -1.662 RESID 8 (V): HA 4.867 4.867 4.719 0.148 RESID 8 (V): C 175.511 175.511 175.845 -0.334 RESID 8 (V): CA 62.310 62.310 61.704 0.606 RESID 8 (V): CB 34.160 34.160 32.759 1.401 RESID 8 (V): H 7.255 7.255 8.494 -1.239 RESID 9 (G): N 117.003 117.003 113.107 3.896 RESID 9 (G): C 171.067 171.067 172.257 -1.190 RESID 9 (G): CA 44.730 44.730 44.365 0.365 RESID 9 (G): H 9.405 9.405 8.575 0.830 RESID 10 (T): N 117.936 117.936 116.537 1.399 RESID 10 (T): HA 5.116 5.116 4.770 0.346 RESID 10 (T): C 171.636 171.636 174.173 -2.537 RESID 10 (T): CA 59.660 59.660 59.197 0.463 RESID 10 (T): CB 71.876 71.876 71.200 0.676 RESID 10 (T): H 7.467 7.467 7.898 -0.431 RESID 11 (M): N 130.850 130.850 125.103 5.747 RESID 11 (M): HA 4.596 4.596 4.275 0.321 RESID 11 (M): C 177.484 177.484 175.633 1.851 RESID 11 (M): CA 55.740 55.740 56.712 -0.972 RESID 11 (M): CB 32.470 32.470 32.851 -0.381 RESID 11 (M): H 11.078 11.078 8.914 2.164 RESID 12 (Y): N 119.681 119.681 113.770 5.911 RESID 12 (Y): HA 4.936 4.936 4.701 0.235 RESID 12 (Y): C 176.883 176.883 176.458 0.425 RESID 12 (Y): CA 56.400 56.400 58.060 -1.660 RESID 12 (Y): CB 38.390 38.390 40.056 -1.666 RESID 12 (Y): H 8.626 8.626 7.667 0.959 RESID 13 (G): N 110.685 110.685 107.560 3.125 RESID 13 (G): C 176.800 176.800 175.121 1.679 RESID 13 (G): CA 46.048 46.048 45.427 0.621 RESID 13 (G): H 8.392 8.392 8.340 0.052 RESID 14 (N): N 130.657 130.657 120.943 9.714 RESID 14 (N): HA 4.432 4.432 4.524 -0.092 RESID 14 (N): C 178.769 178.769 177.252 1.517 RESID 14 (N): CA 58.504 58.504 55.832 2.672 RESID 14 (N): CB 38.367 38.367 38.187 0.180 RESID 14 (N): H 11.051 11.051 8.684 2.367 RESID 15 (S): N 119.853 119.853 113.963 5.890 RESID 15 (S): HA 3.833 3.833 4.238 -0.405 RESID 15 (S): C 175.973 175.973 175.538 0.435 RESID 15 (S): CA 62.590 62.590 60.632 1.958 RESID 15 (S): CB 63.883 63.883 63.144 0.739 RESID 15 (S): H 11.191 11.191 8.080 3.111 RESID 16 (L): N 119.295 119.295 124.385 -5.090 RESID 16 (L): HA 4.018 4.018 4.087 -0.069 RESID 16 (L): C 176.898 176.898 177.986 -1.088 RESID 16 (L): CA 57.352 57.352 57.477 -0.125 RESID 16 (L): CB 41.722 41.722 41.721 0.001 RESID 16 (L): H 6.422 6.422 7.557 -1.135 RESID 17 (L): N 122.509 122.509 119.371 3.138 RESID 17 (L): HA 4.232 4.232 4.071 0.161 RESID 17 (L): C 179.688 179.688 178.579 1.109 RESID 17 (L): CA 58.723 58.723 57.859 0.864 RESID 17 (L): CB 40.829 40.829 41.439 -0.610 RESID 17 (L): H 7.549 7.549 7.901 -0.352 RESID 18 (V): N 118.755 118.755 118.730 0.025 RESID 18 (V): HA 3.289 3.289 3.617 -0.328 RESID 18 (V): C 178.607 178.607 178.149 0.458 RESID 18 (V): CA 67.060 67.060 66.338 0.722 RESID 18 (V): CB 31.220 31.220 30.720 0.500 RESID 18 (V): H 7.888 7.888 7.422 0.466 RESID 19 (A): N 123.221 123.221 122.456 0.765 RESID 19 (A): HA 3.788 3.788 3.930 -0.142 RESID 19 (A): C 178.395 178.395 179.633 -1.238 RESID 19 (A): CA 55.590 55.590 55.461 0.129 RESID 19 (A): CB 20.480 20.480 18.086 2.394 RESID 19 (A): H 8.225 8.225 7.929 0.296 RESID 20 (E): N 119.581 119.581 118.897 0.684 RESID 20 (E): HA 4.033 4.033 3.898 0.135 RESID 20 (E): C 181.070 181.070 179.297 1.773 RESID 20 (E): CA 59.740 59.740 59.705 0.035 RESID 20 (E): CB 29.030 29.030 29.466 -0.436 RESID 21 (E): N 122.380 122.380 119.129 3.251 RESID 21 (E): HA 4.032 4.032 4.064 -0.032 RESID 21 (E): C 179.510 179.510 178.953 0.557 RESID 21 (E): CA 59.445 59.445 59.135 0.311 RESID 21 (E): CB 29.231 29.231 29.292 -0.061 RESID 22 (A): N 122.395 122.395 122.800 -0.405 RESID 22 (A): HA 4.059 4.059 3.989 0.070 RESID 22 (A): C 178.942 178.942 179.212 -0.270 RESID 22 (A): CA 54.750 54.750 55.610 -0.860 RESID 22 (A): CB 18.000 18.000 18.047 -0.046 RESID 22 (A): H 8.434 8.434 8.561 -0.127 RESID 23 (E): N 120.013 120.013 118.935 1.078 RESID 23 (E): HA 3.426 3.426 3.914 -0.488 RESID 23 (E): C 178.413 178.413 178.692 -0.279 RESID 23 (E): CA 60.410 60.410 59.563 0.847 RESID 23 (E): CB 28.910 28.910 29.612 -0.702 RESID 24 (A): N 122.821 122.821 122.459 0.362 RESID 24 (A): HA 4.058 4.058 4.075 -0.017 RESID 24 (A): C 181.090 181.090 179.873 1.217 RESID 24 (A): CA 55.550 55.550 55.224 0.326 RESID 24 (A): CB 18.070 18.070 18.271 -0.201 RESID 24 (A): H 7.451 7.451 7.739 -0.288 RESID 25 (I): N 121.721 121.721 119.245 2.476 RESID 25 (I): HA 3.684 3.684 3.617 0.067 RESID 25 (I): C 178.484 178.484 178.119 0.365 RESID 25 (I): CA 65.173 65.173 65.761 -0.588 RESID 25 (I): CB 39.134 39.134 38.009 1.125 RESID 25 (I): H 7.683 7.683 8.320 -0.637 RESID 26 (L): N 120.008 120.008 120.312 -0.304 RESID 26 (L): HA 4.175 4.175 4.121 0.054 RESID 26 (L): C 179.957 179.957 179.392 0.565 RESID 26 (L): CA 58.030 58.030 58.351 -0.321 RESID 26 (L): CB 41.210 41.210 41.868 -0.658 RESID 26 (L): H 8.626 8.626 8.157 0.469 RESID 27 (T): N 118.391 118.391 114.897 3.494 RESID 27 (T): HA 4.545 4.545 4.190 0.355 RESID 27 (T): C 179.074 179.074 176.059 3.015 RESID 27 (T): CA 65.946 65.946 66.057 -0.111 RESID 27 (T): CB 68.620 68.620 69.043 -0.423 RESID 27 (T): H 8.782 8.782 7.883 0.899 RESID 28 (A): N 126.965 126.965 121.616 5.349 RESID 28 (A): HA 4.212 4.212 4.166 0.046 RESID 28 (A): C 179.423 179.423 178.846 0.577 RESID 28 (A): CA 54.860 54.860 54.172 0.688 RESID 28 (A): CB 17.650 17.650 18.665 -1.015 RESID 28 (A): H 7.787 7.787 7.991 -0.204 RESID 29 (Q): N 116.223 116.223 118.338 -2.115 RESID 29 (Q): HA 4.132 4.132 4.119 0.013 RESID 29 (Q): C 176.526 176.526 177.029 -0.503 RESID 29 (Q): CA 56.660 56.660 57.192 -0.532 RESID 29 (Q): CB 29.336 29.336 29.919 -0.583 RESID 29 (Q): H 7.359 7.359 8.157 -0.798 RESID 30 (G): N 106.607 106.607 105.211 1.396 RESID 30 (G): C 174.813 174.813 172.709 2.104 RESID 30 (G): CA 44.470 44.470 45.062 -0.592 RESID 30 (G): H 7.900 7.900 7.651 0.249 RESID 31 (H): N 120.071 120.071 118.043 2.028 RESID 31 (H): HA 4.835 4.835 5.263 -0.428 RESID 31 (H): C 174.690 174.690 173.372 1.318 RESID 31 (H): CA 55.940 55.940 54.535 1.405 RESID 31 (H): CB 32.220 32.220 33.634 -1.414 RESID 31 (H): H 7.556 7.556 8.147 -0.591 RESID 32 (K): N 122.416 122.416 119.750 2.666 RESID 32 (K): HA 4.729 4.729 4.734 -0.005 RESID 32 (K): C 174.518 174.518 174.262 0.256 RESID 32 (K): CA 54.906 54.906 54.749 0.157 RESID 32 (K): CB 32.927 32.927 35.712 -2.785 RESID 33 (A): N 130.747 130.747 126.559 4.188 RESID 33 (A): HA 5.841 5.841 5.503 0.338 RESID 33 (A): C 175.582 175.582 176.043 -0.461 RESID 33 (A): CA 50.024 50.024 51.038 -1.014 RESID 33 (A): CB 22.439 22.439 22.470 -0.031 RESID 33 (A): H 8.813 8.813 8.530 0.283 RESID 34 (T): N 117.711 117.711 117.334 0.377 RESID 34 (T): HA 4.360 4.360 4.641 -0.281 RESID 34 (T): C 171.283 171.283 172.933 -1.650 RESID 34 (T): CA 61.832 61.832 61.562 0.270 RESID 34 (T): CB 71.968 71.968 71.074 0.894 RESID 34 (T): H 7.793 7.793 8.504 -0.711 RESID 35 (V): N 127.185 127.185 127.030 0.155 RESID 35 (V): HA 4.159 4.159 4.312 -0.153 RESID 35 (V): C 174.646 174.646 174.591 0.055 RESID 35 (V): CA 62.061 62.061 61.442 0.619 RESID 35 (V): CB 32.673 32.673 32.932 -0.259 RESID 35 (V): H 8.468 8.468 8.718 -0.250 RESID 36 (F): N 128.203 128.203 127.410 0.793 RESID 36 (F): HA 4.551 4.551 4.813 -0.262 RESID 36 (F): C 174.274 174.274 175.460 -1.186 RESID 36 (F): CA 57.868 57.868 57.282 0.585 RESID 36 (F): CB 40.423 40.423 40.463 -0.040 RESID 36 (F): H 9.135 9.135 8.864 0.271 RESID 37 (E): N 124.111 124.111 123.576 0.535 RESID 37 (E): HA 4.450 4.450 4.084 0.366 RESID 37 (E): C 176.015 176.015 176.434 -0.419 RESID 37 (E): CA 55.617 55.617 58.888 -3.271 RESID 37 (E): CB 31.744 31.744 30.182 1.562 RESID 38 (D): N 121.124 121.124 117.793 3.331 RESID 38 (D): HA 4.897 4.897 4.989 -0.092 RESID 38 (D): C 174.013 174.013 174.048 -0.035 RESID 38 (D): CA 54.494 54.494 51.157 3.337 RESID 38 (D): CB 40.735 40.735 41.286 -0.551 RESID 39 (P): HA 4.646 4.646 4.807 -0.161 RESID 39 (P): C 176.323 176.323 176.396 -0.073 RESID 39 (P): CA 63.233 63.233 63.095 0.138 RESID 39 (P): CB 34.473 34.473 33.537 0.936 RESID 40 (E): N 119.725 119.725 116.824 2.901 RESID 40 (E): HA 4.719 4.719 4.691 0.028 RESID 40 (E): C 177.896 177.896 177.627 0.269 RESID 40 (E): CA 53.830 53.830 54.572 -0.742 RESID 40 (E): CB 33.505 33.505 32.397 1.108 RESID 41 (L): N 124.500 124.500 121.315 3.185 RESID 41 (L): HA 3.899 3.899 4.047 -0.148 RESID 41 (L): C 178.785 178.785 178.263 0.522 RESID 41 (L): CA 58.544 58.544 58.020 0.524 RESID 41 (L): CB 41.674 41.674 42.036 -0.362 RESID 41 (L): H 9.202 9.202 8.963 0.239 RESID 42 (S): N 111.207 111.207 114.336 -3.129 RESID 42 (S): HA 4.013 4.013 4.173 -0.160 RESID 42 (S): C 176.393 176.393 175.500 0.893 RESID 42 (S): CA 61.564 61.564 61.237 0.327 RESID 42 (S): CB 60.532 60.532 62.860 -2.328 RESID 42 (S): H 8.412 8.412 8.460 -0.048 RESID 43 (D): N 120.569 120.569 120.972 -0.403 RESID 43 (D): HA 4.460 4.460 4.580 -0.120 RESID 43 (D): C 176.219 176.219 177.160 -0.941 RESID 43 (D): CA 56.920 56.920 56.105 0.814 RESID 43 (D): CB 42.830 42.830 40.603 2.227 RESID 44 (W): N 119.197 119.197 122.034 -2.837 RESID 44 (W): HA 4.215 4.215 4.239 -0.024 RESID 44 (W): C 177.212 177.212 178.398 -1.186 RESID 44 (W): CA 59.458 59.458 59.030 0.428 RESID 44 (W): CB 30.394 30.394 29.843 0.551 RESID 44 (W): H 7.441 7.441 7.250 0.191 RESID 45 (L): N 115.001 115.001 121.301 -6.300 RESID 45 (L): HA 4.175 4.175 4.145 0.030 RESID 45 (L): C 176.359 176.359 176.392 -0.033 RESID 45 (L): CA 59.501 59.501 59.946 -0.445 RESID 45 (L): CB 39.363 39.363 39.071 0.292 RESID 45 (L): H 7.590 7.590 8.485 -0.895 RESID 46 (P): HA 4.373 4.373 4.298 0.075 RESID 46 (P): C 176.821 176.821 178.932 -2.111 RESID 46 (P): CA 65.173 65.173 65.188 -0.015 RESID 46 (P): CB 31.628 31.628 31.084 0.544 RESID 47 (Y): N 114.318 114.318 118.069 -3.751 RESID 47 (Y): HA 4.147 4.147 4.333 -0.186 RESID 47 (Y): C 175.807 175.807 177.990 -2.183 RESID 47 (Y): CA 59.193 59.193 59.892 -0.699 RESID 47 (Y): CB 38.091 38.091 37.305 0.786 RESID 47 (Y): H 8.276 8.276 7.699 0.577 RESID 48 (Q): N 117.482 117.482 119.415 -1.933 RESID 48 (Q): HA 3.875 3.875 3.895 -0.020 RESID 48 (Q): C 174.396 174.396 177.029 -2.633 RESID 48 (Q): CA 60.000 60.000 58.872 1.128 RESID 48 (Q): CB 30.961 30.961 28.440 2.521 RESID 48 (Q): H 7.313 7.313 7.642 -0.329 RESID 49 (D): N 115.298 115.298 116.471 -1.173 RESID 49 (D): HA 4.703 4.703 4.462 0.241 RESID 49 (D): C 176.365 176.365 176.089 0.276 RESID 49 (D): CA 51.804 51.804 55.052 -3.248 RESID 49 (D): CB 40.204 40.204 40.804 -0.600 RESID 50 (K): N 124.506 124.506 116.502 8.004 RESID 50 (K): HA 4.593 4.593 4.590 0.003 RESID 50 (K): C 173.073 173.073 175.228 -2.155 RESID 50 (K): CA 54.603 54.603 55.817 -1.214 RESID 50 (K): CB 33.504 33.504 34.899 -1.395 RESID 51 (Y): N 119.088 119.088 115.654 3.434 RESID 51 (Y): HA 6.079 6.079 5.594 0.485 RESID 51 (Y): C 175.893 175.893 174.779 1.114 RESID 51 (Y): CA 56.407 56.407 57.195 -0.788 RESID 51 (Y): CB 42.658 42.658 43.065 -0.407 RESID 51 (Y): H 7.772 7.772 8.034 -0.262 RESID 52 (V): N 112.744 112.744 115.511 -2.767 RESID 52 (V): HA 5.485 5.485 5.208 0.277 RESID 52 (V): C 173.932 173.932 173.748 0.184 RESID 52 (V): CA 58.843 58.843 59.631 -0.788 RESID 52 (V): CB 36.318 36.318 35.900 0.418 RESID 52 (V): H 8.636 8.636 8.766 -0.130 RESID 53 (L): N 124.951 124.951 120.659 4.292 RESID 53 (L): HA 4.902 4.902 5.406 -0.504 RESID 53 (L): C 175.011 175.011 174.324 0.687 RESID 53 (L): CA 52.768 52.768 54.460 -1.692 RESID 53 (L): CB 45.254 45.254 46.071 -0.817 RESID 53 (L): H 9.163 9.163 8.991 0.172 RESID 54 (V): N 128.590 128.590 123.609 4.981 RESID 54 (V): HA 4.427 4.427 4.691 -0.264 RESID 54 (V): C 173.920 173.920 174.684 -0.764 RESID 54 (V): CA 62.000 62.000 60.770 1.230 RESID 54 (V): CB 32.659 32.659 33.505 -0.846 RESID 54 (V): H 8.635 8.635 8.885 -0.250 RESID 55 (V): N 128.366 128.366 127.837 0.529 RESID 55 (V): HA 5.130 5.130 4.908 0.222 RESID 55 (V): C 174.780 174.780 174.660 0.120 RESID 55 (V): CA 59.759 59.759 60.987 -1.228 RESID 55 (V): CB 32.870 32.870 33.536 -0.666 RESID 55 (V): H 8.592 8.592 8.930 -0.338 RESID 56 (T): N 117.480 117.480 122.503 -5.023 RESID 56 (T): HA 6.170 6.170 4.795 1.375 RESID 56 (T): C 172.940 172.940 172.785 0.155 RESID 56 (T): CA 58.470 58.470 61.307 -2.837 RESID 56 (T): CB 70.116 70.116 72.450 -2.334 RESID 56 (T): H 8.400 8.400 8.842 -0.442 RESID 57 (S): N 127.922 127.922 117.234 10.688 RESID 57 (S): HA 5.474 5.474 5.280 0.194 RESID 57 (S): C 173.902 173.902 173.541 0.361 RESID 57 (S): CA 56.692 56.692 57.102 -0.410 RESID 57 (S): CB 64.142 64.142 65.412 -1.270 RESID 57 (S): H 8.061 8.061 9.080 -1.019 RESID 58 (T): N 108.858 108.858 115.519 -6.661 RESID 58 (T): HA 4.441 4.441 5.139 -0.698 RESID 58 (T): C 172.910 172.910 173.816 -0.906 RESID 58 (T): CA 62.079 62.079 61.364 0.715 RESID 58 (T): CB 72.387 72.387 71.386 1.001 RESID 58 (T): H 6.312 6.312 8.030 -1.718 RESID 59 (T): N 122.985 122.985 117.424 5.561 RESID 59 (T): HA 3.349 3.349 4.563 -1.214 RESID 59 (T): C 172.660 172.660 173.842 -1.182 RESID 59 (T): CA 58.528 58.528 60.299 -1.771 RESID 59 (T): CB 69.981 69.981 70.755 -0.774 RESID 59 (T): H 8.799 8.799 8.906 -0.107 RESID 60 (G): N 107.060 107.060 109.565 -2.505 RESID 60 (G): C 175.153 175.153 174.679 0.474 RESID 60 (G): CA 47.536 47.536 46.649 0.887 RESID 60 (G): H 8.141 8.141 8.780 -0.639 RESID 61 (Q): N 121.782 121.782 113.879 7.903 RESID 61 (Q): HA 4.443 4.443 3.901 0.542 RESID 61 (Q): C 175.766 175.766 175.578 0.188 RESID 61 (Q): CA 55.634 55.634 56.615 -0.982 RESID 61 (Q): CB 27.455 27.455 27.786 -0.331 RESID 61 (Q): H 8.979 8.979 8.404 0.575 RESID 62 (G): N 107.952 107.952 103.671 4.281 RESID 62 (G): C 173.048 173.048 173.086 -0.038 RESID 62 (G): CA 46.231 46.231 44.893 1.338 RESID 62 (G): H 8.212 8.212 8.137 0.075 RESID 63 (D): N 120.902 120.902 119.726 1.176 RESID 63 (D): HA 4.626 4.626 4.976 -0.350 RESID 63 (D): C 175.914 175.914 174.881 1.033 RESID 63 (D): CA 53.562 53.562 51.518 2.044 RESID 63 (D): CB 43.298 43.298 44.267 -0.969 RESID 64 (L): N 120.919 120.919 122.197 -1.278 RESID 64 (L): HA 4.270 4.270 4.309 -0.039 RESID 64 (L): C 173.858 173.858 175.487 -1.629 RESID 64 (L): CA 52.798 52.798 54.032 -1.234 RESID 64 (L): CB 42.116 42.116 41.730 0.386 RESID 64 (L): H 8.228 8.228 8.348 -0.120 RESID 65 (P): HA 4.101 4.101 4.485 -0.384 RESID 65 (P): C 176.766 176.766 176.919 -0.153 RESID 65 (P): CA 62.595 62.595 61.850 0.745 RESID 65 (P): CB 32.509 32.509 33.002 -0.492 RESID 66 (D): N 122.708 122.708 121.883 0.825 RESID 66 (D): HA 4.163 4.163 4.326 -0.163 RESID 66 (D): C 178.411 178.411 177.068 1.343 RESID 66 (D): CA 57.800 57.800 56.140 1.660 RESID 66 (D): CB 40.476 40.476 40.636 -0.160 RESID 67 (S): N 112.123 112.123 112.954 -0.831 RESID 67 (S): HA 4.295 4.295 4.209 0.086 RESID 67 (S): C 175.629 175.629 174.536 1.093 RESID 67 (S): CA 60.793 60.793 60.590 0.202 RESID 67 (S): CB 64.140 64.140 63.444 0.695 RESID 67 (S): H 8.516 8.516 8.277 0.239 RESID 68 (I): N 121.520 121.520 118.802 2.718 RESID 68 (I): HA 5.116 5.116 4.272 0.844 RESID 68 (I): C 174.838 174.838 175.708 -0.870 RESID 68 (I): CA 60.748 60.748 60.745 0.003 RESID 68 (I): CB 43.018 43.018 38.780 4.238 RESID 68 (I): H 7.964 7.964 7.870 0.094 RESID 69 (V): N 126.643 126.643 123.502 3.141 RESID 69 (V): HA 3.690 3.690 3.887 -0.197 RESID 69 (V): C 174.622 174.622 174.807 -0.185 RESID 69 (V): CA 68.856 68.856 69.474 -0.618 RESID 69 (V): CB 29.982 29.982 29.435 0.547 RESID 69 (V): H 7.385 7.385 7.592 -0.207 RESID 70 (P): HA 4.278 4.278 4.338 -0.060 RESID 70 (P): C 180.963 180.963 177.969 2.994 RESID 70 (P): CA 66.590 66.590 65.551 1.039 RESID 70 (P): CB 30.902 30.902 31.150 -0.248 RESID 71 (L): N 119.953 119.953 118.967 0.986 RESID 71 (L): HA 3.817 3.817 4.212 -0.395 RESID 71 (L): C 176.465 176.465 178.785 -2.320 RESID 71 (L): CA 158.320 158.320 57.404 100.916 RESID 71 (L): CB 41.354 41.354 41.615 -0.261 RESID 71 (L): H 7.927 7.927 7.820 0.107 RESID 72 (F): N 120.155 120.155 120.902 -0.747 RESID 72 (F): HA 3.179 3.179 3.734 -0.555 RESID 72 (F): C 176.121 176.121 177.467 -1.346 RESID 72 (F): CA 62.036 62.036 61.636 0.400 RESID 72 (F): CB 39.907 39.907 39.096 0.811 RESID 72 (F): H 7.990 7.990 8.732 -0.742 RESID 73 (Q): N 116.352 116.352 116.084 0.268 RESID 73 (Q): HA 3.539 3.539 3.810 -0.271 RESID 73 (Q): C 177.978 177.978 178.656 -0.678 RESID 73 (Q): CA 58.269 58.269 57.880 0.389 RESID 73 (Q): CB 28.275 28.275 27.948 0.327 RESID 73 (Q): H 9.016 9.016 8.573 0.443 RESID 74 (G): N 107.774 107.774 108.505 -0.731 RESID 74 (G): C 175.863 175.863 175.664 0.199 RESID 74 (G): CA 47.371 47.371 46.154 1.217 RESID 74 (G): H 8.024 8.024 7.813 0.211 RESID 75 (I): N 124.254 124.254 122.178 2.076 RESID 75 (I): HA 3.050 3.050 3.502 -0.452 RESID 75 (I): C 178.632 178.632 177.116 1.516 RESID 75 (I): CA 65.480 65.480 65.124 0.356 RESID 75 (I): CB 38.040 38.040 37.549 0.491 RESID 75 (I): H 8.212 8.212 8.280 -0.068 RESID 76 (K): N 119.953 119.953 119.038 0.915 RESID 76 (K): HA 3.304 3.304 3.993 -0.689 RESID 76 (K): C 177.897 177.897 178.096 -0.199 RESID 76 (K): CA 59.880 59.880 59.461 0.419 RESID 76 (K): CB 32.340 32.340 32.168 0.172 RESID 77 (D): N 115.846 115.846 115.794 0.052 RESID 77 (D): HA 4.485 4.485 4.676 -0.191 RESID 77 (D): C 178.849 178.849 177.828 1.021 RESID 77 (D): CA 56.370 56.370 55.326 1.044 RESID 77 (D): CB 41.310 41.310 41.575 -0.265 RESID 78 (S): N 113.177 113.177 115.689 -2.512 RESID 78 (S): HA 4.743 4.743 4.392 0.351 RESID 78 (S): C 174.649 174.649 174.907 -0.258 RESID 78 (S): CA 64.730 64.730 60.574 4.156 RESID 78 (S): CB 60.090 60.090 63.796 -3.706 RESID 78 (S): H 8.277 8.277 8.510 -0.233 RESID 79 (L): N 121.498 121.498 119.123 2.375 RESID 79 (L): HA 4.834 4.834 4.491 0.343 RESID 79 (L): C 176.270 176.270 178.287 -2.017 RESID 79 (L): CA 54.140 54.140 55.377 -1.237 RESID 79 (L): CB 39.170 39.170 43.109 -3.939 RESID 79 (L): H 7.010 7.010 7.317 -0.307 RESID 80 (G): N 109.713 109.713 108.306 1.407 RESID 80 (G): C 173.710 173.710 173.987 -0.277 RESID 80 (G): CA 46.360 46.360 46.887 -0.527 RESID 80 (G): H 7.500 7.500 8.351 -0.851 RESID 81 (F): N 122.163 122.163 120.058 2.105 RESID 81 (F): HA 5.052 5.052 5.005 0.047 RESID 81 (F): C 174.406 174.406 172.867 1.539 RESID 81 (F): CA 57.290 57.290 57.579 -0.289 RESID 81 (F): CB 40.680 40.680 41.506 -0.826 RESID 81 (F): H 8.005 8.005 7.792 0.213 RESID 82 (Q): N 126.999 126.999 125.282 1.717 RESID 82 (Q): HA 4.886 4.886 4.538 0.347 RESID 82 (Q): C 172.761 172.761 173.926 -1.165 RESID 82 (Q): CA 54.270 54.270 53.995 0.275 RESID 82 (Q): CB 32.570 32.570 29.932 2.638 RESID 82 (Q): H 9.563 9.563 8.579 0.984 RESID 83 (P): HA 4.374 4.374 4.457 -0.083 RESID 83 (P): C 178.201 178.201 177.000 1.201 RESID 83 (P): CA 63.796 63.796 64.359 -0.563 RESID 83 (P): CB 31.883 31.883 31.665 0.218 RESID 84 (N): N 117.556 117.556 115.280 2.276 RESID 84 (N): HA 4.782 4.782 4.499 0.283 RESID 84 (N): C 173.437 173.437 174.985 -1.548 RESID 84 (N): CA 52.580 52.580 53.274 -0.694 RESID 84 (N): CB 39.390 39.390 37.783 1.607 RESID 84 (N): H 8.535 8.535 8.499 0.036 RESID 85 (L): N 125.064 125.064 121.925 3.139 RESID 85 (L): HA 4.041 4.041 4.438 -0.397 RESID 85 (L): C 175.826 175.826 175.897 -0.071 RESID 85 (L): CA 55.888 55.888 55.656 0.232 RESID 85 (L): CB 42.451 42.451 42.815 -0.364 RESID 85 (L): H 7.241 7.241 7.510 -0.269 RESID 86 (R): N 129.319 129.319 124.370 4.949 RESID 86 (R): HA 5.776 5.776 5.366 0.410 RESID 86 (R): C 175.521 175.521 175.602 -0.081 RESID 86 (R): CA 54.547 54.547 54.897 -0.350 RESID 86 (R): CB 32.947 32.947 33.692 -0.745 RESID 87 (Y): N 118.245 118.245 118.825 -0.580 RESID 87 (Y): HA 6.749 6.749 6.135 0.614 RESID 87 (Y): C 172.904 172.904 173.896 -0.992 RESID 87 (Y): CA 55.258 55.258 56.418 -1.160 RESID 87 (Y): CB 44.978 44.978 41.336 3.642 RESID 87 (Y): H 8.870 8.870 8.147 0.723 RESID 88 (G): N 108.645 108.645 104.596 4.049 RESID 88 (G): C 172.706 172.706 171.659 1.047 RESID 88 (G): CA 43.718 43.718 44.564 -0.846 RESID 88 (G): H 8.960 8.960 8.204 0.756 RESID 89 (V): N 118.644 118.644 119.919 -1.275 RESID 89 (V): HA 5.062 5.062 4.830 0.232 RESID 89 (V): C 173.120 173.120 173.957 -0.837 RESID 89 (V): CA 60.900 60.900 60.911 -0.011 RESID 89 (V): CB 36.482 36.482 35.871 0.611 RESID 89 (V): H 7.542 7.542 8.489 -0.947 RESID 90 (I): N 125.753 125.753 125.448 0.305 RESID 90 (I): HA 3.872 3.872 4.214 -0.342 RESID 90 (I): C 172.415 172.415 173.700 -1.285 RESID 90 (I): CA 60.913 60.913 59.610 1.303 RESID 90 (I): CB 39.908 39.908 39.974 -0.066 RESID 90 (I): H 8.791 8.791 8.914 -0.123 RESID 91 (A): N 130.575 130.575 129.915 0.660 RESID 91 (A): HA 5.085 5.085 5.605 -0.520 RESID 91 (A): C 174.101 174.101 174.980 -0.879 RESID 91 (A): CA 48.820 48.820 49.021 -0.201 RESID 91 (A): CB 22.050 22.050 22.639 -0.589 RESID 91 (A): H 9.323 9.323 8.892 0.431 RESID 92 (L): N 125.621 125.621 121.974 3.647 RESID 92 (L): HA 4.746 4.746 5.131 -0.385 RESID 92 (L): C 178.320 178.320 175.375 2.945 RESID 92 (L): CA 56.910 56.910 53.336 3.574 RESID 92 (L): CB 43.450 43.450 46.108 -2.658 RESID 92 (L): H 8.038 8.038 8.386 -0.348 RESID 93 (G): N 112.841 112.841 110.162 2.679 RESID 93 (G): C 174.247 174.247 171.582 2.665 RESID 93 (G): CA 46.810 46.810 45.821 0.990 RESID 93 (G): H 8.693 8.693 8.213 0.480 RESID 94 (D): N 123.084 123.084 120.631 2.453 RESID 94 (D): HA 5.598 5.598 5.396 0.202 RESID 94 (D): C 176.405 176.405 176.484 -0.079 RESID 94 (D): CA 54.740 54.740 53.157 1.583 RESID 94 (D): CB 43.760 43.760 43.501 0.259 RESID 95 (S): N 126.113 126.113 119.879 6.234 RESID 95 (S): HA 3.913 3.913 4.233 -0.320 RESID 95 (S): C 175.379 175.379 176.111 -0.732 RESID 95 (S): CA 60.450 60.450 59.803 0.646 RESID 95 (S): CB 61.450 61.450 62.764 -1.315 RESID 95 (S): H 9.350 9.350 9.104 0.246 RESID 96 (S): N 120.350 120.350 117.731 2.619 RESID 96 (S): HA 4.095 4.095 4.178 -0.083 RESID 96 (S): C 174.154 174.154 174.669 -0.515 RESID 96 (S): CA 60.532 60.532 60.665 -0.133 RESID 96 (S): CB 62.714 62.714 62.793 -0.079 RESID 96 (S): H 9.232 9.232 8.809 0.423 RESID 97 (Y): N 121.261 121.261 118.225 3.036 RESID 97 (Y): HA 4.317 4.317 4.680 -0.363 RESID 97 (Y): C 175.741 175.741 175.911 -0.170 RESID 97 (Y): CA 57.308 57.308 57.889 -0.581 RESID 97 (Y): CB 38.578 38.578 38.983 -0.405 RESID 97 (Y): H 7.867 7.867 7.676 0.191 RESID 98 (V): N 119.295 119.295 118.042 1.253 RESID 98 (V): HA 3.880 3.880 3.601 0.279 RESID 98 (V): C 177.551 177.551 176.573 0.978 RESID 98 (V): CA 65.000 65.000 65.338 -0.338 RESID 98 (V): CB 31.975 31.975 30.148 1.827 RESID 98 (V): H 8.287 8.287 7.873 0.414 RESID 99 (N): N 118.985 118.985 120.429 -1.444 RESID 99 (N): HA 5.057 5.057 4.681 0.376 RESID 99 (N): C 177.463 177.463 174.124 3.339 RESID 99 (N): CA 52.526 52.526 52.903 -0.377 RESID 99 (N): CB 37.406 37.406 36.818 0.588 RESID 99 (N): H 8.312 8.312 8.138 0.174 RESID 100 (F): N 127.036 127.036 122.954 4.082 RESID 100 (F): HA 5.103 5.103 4.463 0.640 RESID 100 (F): C 175.806 175.806 175.954 -0.148 RESID 100 (F): CA 57.180 57.180 59.389 -2.209 RESID 100 (F): CB 39.179 39.179 39.403 -0.224 RESID 100 (F): H 8.144 8.144 8.009 0.135 RESID 101 (C): N 120.536 120.536 123.946 -3.410 RESID 101 (C): HA 3.505 3.505 3.702 -0.197 RESID 101 (C): C 175.061 175.061 175.347 -0.286 RESID 101 (C): CA 63.460 63.460 59.911 3.549 RESID 101 (C): CB 25.123 25.123 25.284 -0.161 RESID 101 (C): H 9.459 9.459 8.791 0.668 RESID 102 (N): N 115.763 115.763 118.660 -2.897 RESID 102 (N): HA 4.222 4.222 4.425 -0.203 RESID 102 (N): C 177.024 177.024 176.719 0.305 RESID 102 (N): CA 56.919 56.919 55.480 1.439 RESID 102 (N): CB 39.207 39.207 38.639 0.568 RESID 102 (N): H 7.188 7.188 8.049 -0.861 RESID 103 (G): N 109.259 109.259 107.654 1.605 RESID 103 (G): C 174.936 174.936 175.647 -0.711 RESID 103 (G): CA 46.868 46.868 46.744 0.124 RESID 103 (G): H 9.310 9.310 7.957 1.353 RESID 104 (G): N 107.133 107.133 109.805 -2.672 RESID 104 (G): C 174.918 174.918 176.340 -1.422 RESID 104 (G): CA 47.125 47.125 46.623 0.502 RESID 104 (G): H 6.864 6.864 7.658 -0.794 RESID 105 (K): N 120.477 120.477 122.065 -1.588 RESID 105 (K): HA 3.909 3.909 4.057 -0.148 RESID 105 (K): C 179.483 179.483 179.165 0.318 RESID 105 (K): CA 60.559 60.559 59.523 1.036 RESID 105 (K): CB 32.086 32.086 32.268 -0.182 RESID 106 (Q): N 119.776 119.776 117.932 1.844 RESID 106 (Q): HA 4.176 4.176 4.038 0.138 RESID 106 (Q): C 179.395 179.395 178.111 1.284 RESID 106 (Q): CA 59.116 59.116 58.915 0.201 RESID 106 (Q): CB 29.337 29.337 28.537 0.800 RESID 106 (Q): H 8.516 8.516 7.792 0.724 RESID 107 (F): N 123.271 123.271 119.862 3.409 RESID 107 (F): HA 4.212 4.212 4.248 -0.036 RESID 107 (F): C 178.316 178.316 177.251 1.065 RESID 107 (F): CA 62.570 62.570 60.670 1.899 RESID 107 (F): CB 39.919 39.919 39.037 0.882 RESID 107 (F): H 7.746 7.746 7.424 0.322 RESID 108 (D): N 117.940 117.940 120.776 -2.836 RESID 108 (D): HA 4.377 4.377 4.468 -0.091 RESID 108 (D): C 177.416 177.416 178.174 -0.758 RESID 108 (D): CA 58.469 58.469 57.346 1.123 RESID 108 (D): CB 44.090 44.090 41.063 3.027 RESID 109 (A): N 118.985 118.985 122.290 -3.305 RESID 109 (A): HA 4.060 4.060 4.036 0.024 RESID 109 (A): C 180.599 180.599 179.360 1.239 RESID 109 (A): CA 55.118 55.118 55.044 0.074 RESID 109 (A): CB 18.137 18.137 18.577 -0.440 RESID 109 (A): H 8.290 8.290 8.075 0.215 RESID 110 (L): N 120.842 120.842 119.312 1.530 RESID 110 (L): HA 4.086 4.086 3.837 0.249 RESID 110 (L): C 177.909 177.909 178.381 -0.472 RESID 110 (L): CA 57.797 57.797 57.952 -0.155 RESID 110 (L): CB 41.679 41.679 41.647 0.032 RESID 110 (L): H 7.749 7.749 8.002 -0.253 RESID 111 (L): N 117.658 117.658 116.209 1.449 RESID 111 (L): HA 3.713 3.713 3.843 -0.130 RESID 111 (L): C 179.924 179.924 179.149 0.775 RESID 111 (L): CA 58.212 58.212 56.933 1.279 RESID 111 (L): CB 38.962 38.962 41.078 -2.116 RESID 111 (L): H 7.737 7.737 7.260 0.477 RESID 112 (Q): N 119.073 119.073 119.523 -0.450 RESID 112 (Q): HA 4.142 4.142 4.079 0.063 RESID 112 (Q): C 181.257 181.257 178.475 2.782 RESID 112 (Q): CA 58.985 58.985 58.734 0.251 RESID 112 (Q): CB 29.368 29.368 28.253 1.115 RESID 112 (Q): H 8.462 8.462 7.870 0.592 RESID 113 (E): N 123.470 123.470 118.226 5.244 RESID 113 (E): HA 4.193 4.193 4.084 0.109 RESID 113 (E): C 178.068 178.068 178.044 0.024 RESID 113 (E): CA 59.243 59.243 58.419 0.824 RESID 113 (E): CB 29.288 29.288 29.427 -0.139 RESID 114 (Q): N 117.862 117.862 115.169 2.693 RESID 114 (Q): HA 4.599 4.599 4.524 0.075 RESID 114 (Q): C 174.545 174.545 175.971 -1.426 RESID 114 (Q): CA 56.487 56.487 56.289 0.198 RESID 114 (Q): CB 25.764 25.764 29.484 -3.720 RESID 114 (Q): H 7.510 7.510 7.544 -0.034 RESID 115 (S): N 109.754 109.754 110.413 -0.659 RESID 115 (S): HA 4.193 4.193 4.188 0.005 RESID 115 (S): C 172.384 172.384 173.478 -1.094 RESID 115 (S): CA 60.405 60.405 58.874 1.531 RESID 115 (S): CB 61.365 61.365 61.807 -0.442 RESID 115 (S): H 7.942 7.942 7.885 0.057 RESID 116 (A): N 121.647 121.647 124.046 -2.399 RESID 116 (A): HA 4.803 4.803 4.320 0.483 RESID 116 (A): C 176.827 176.827 177.386 -0.559 RESID 116 (A): CA 51.772 51.772 52.900 -1.128 RESID 116 (A): CB 21.370 21.370 19.633 1.737 RESID 116 (A): H 7.798 7.798 8.007 -0.209 RESID 117 (Q): N 118.679 118.679 120.236 -1.557 RESID 117 (Q): HA 4.611 4.611 4.534 0.077 RESID 117 (Q): C 173.863 173.863 175.171 -1.308 RESID 117 (Q): CA 54.672 54.672 54.170 0.502 RESID 117 (Q): CB 30.843 30.843 29.870 0.973 RESID 117 (Q): H 8.591 8.591 8.865 -0.274 RESID 118 (R): N 128.711 128.711 125.311 3.400 RESID 118 (R): HA 3.359 3.359 3.891 -0.532 RESID 118 (R): C 176.859 176.859 176.419 0.440 RESID 118 (R): CA 56.149 56.149 56.985 -0.836 RESID 118 (R): CB 30.320 30.320 30.340 -0.020 RESID 119 (V): N 132.609 132.609 125.558 7.051 RESID 119 (V): HA 4.128 4.128 4.278 -0.150 RESID 119 (V): C 176.801 176.801 174.517 2.284 RESID 119 (V): CA 62.278 62.278 61.608 0.669 RESID 119 (V): CB 32.689 32.689 29.859 2.830 RESID 119 (V): H 9.568 9.568 8.706 0.862 RESID 120 (G): N 116.879 116.879 106.978 9.901 RESID 120 (G): C 172.806 172.806 172.371 0.435 RESID 120 (G): CA 44.087 44.087 45.094 -1.007 RESID 120 (G): H 8.771 8.771 7.236 1.535 RESID 121 (E): N 119.353 119.353 119.355 -0.002 RESID 121 (E): HA 4.671 4.671 4.781 -0.110 RESID 121 (E): C 177.354 177.354 175.711 1.643 RESID 121 (E): CA 54.568 54.568 54.861 -0.293 RESID 121 (E): CB 31.658 31.658 33.289 -1.631 RESID 122 (M): N 123.600 123.600 124.631 -1.031 RESID 122 (M): HA 4.469 4.469 4.724 -0.255 RESID 122 (M): C 175.555 175.555 175.563 -0.008 RESID 122 (M): CA 56.925 56.925 56.242 0.683 RESID 122 (M): CB 34.256 34.256 33.272 0.984 RESID 122 (M): H 8.917 8.917 8.698 0.219 RESID 123 (L): N 130.351 130.351 127.689 2.662 RESID 123 (L): HA 4.348 4.348 4.478 -0.130 RESID 123 (L): C 173.492 173.492 174.863 -1.371 RESID 123 (L): CA 53.800 53.800 54.438 -0.638 RESID 123 (L): CB 41.185 41.185 42.880 -1.695 RESID 123 (L): H 7.667 7.667 8.401 -0.734 RESID 124 (L): N 127.925 127.925 126.599 1.326 RESID 124 (L): HA 5.059 5.059 4.708 0.351 RESID 124 (L): C 176.395 176.395 176.311 0.084 RESID 124 (L): CA 54.190 54.190 53.280 0.910 RESID 124 (L): CB 41.240 41.240 42.114 -0.874 RESID 124 (L): H 8.385 8.385 8.330 0.055 RESID 125 (I): N 125.353 125.353 123.852 1.501 RESID 125 (I): HA 4.168 4.168 4.192 -0.024 RESID 125 (I): C 173.620 173.620 174.887 -1.267 RESID 125 (I): CA 61.563 61.563 61.714 -0.151 RESID 125 (I): CB 39.350 39.350 39.282 0.068 RESID 125 (I): H 8.991 8.991 8.647 0.344 RESID 126 (D): N 126.912 126.912 128.050 -1.138 RESID 126 (D): HA 5.057 5.057 5.365 -0.308 RESID 126 (D): C 177.281 177.281 176.171 1.110 RESID 126 (D): CA 51.650 51.650 52.472 -0.822 RESID 126 (D): CB 42.040 42.040 42.279 -0.239 RESID 127 (A): N 131.253 131.253 129.734 1.519 RESID 127 (A): HA 4.319 4.319 4.527 -0.208 RESID 127 (A): C 178.727 178.727 178.169 0.558 RESID 127 (A): CA 54.820 54.820 53.950 0.870 RESID 127 (A): CB 19.130 19.130 18.844 0.286 RESID 127 (A): H 10.021 10.021 8.785 1.236 RESID 128 (S): N 111.765 111.765 112.617 -0.852 RESID 128 (S): HA 4.208 4.208 4.324 -0.116 RESID 128 (S): C 174.873 174.873 175.134 -0.261 RESID 128 (S): CA 62.010 62.010 60.276 1.734 RESID 128 (S): CB 63.330 63.330 63.993 -0.663 RESID 128 (S): H 8.402 8.402 8.284 0.118 RESID 129 (E): N 119.983 119.983 117.566 2.417 RESID 129 (E): HA 4.474 4.474 4.481 -0.007 RESID 129 (E): C 176.030 176.030 176.074 -0.044 RESID 129 (E): CA 56.407 56.407 55.983 0.424 RESID 129 (E): CB 32.430 32.430 31.243 1.187 RESID 130 (N): N 116.806 116.806 120.214 -3.408 RESID 130 (N): HA 5.245 5.245 5.120 0.125 RESID 130 (N): C 171.685 171.685 173.760 -2.075 RESID 130 (N): CA 51.020 51.020 49.982 1.038 RESID 130 (N): CB 40.180 40.180 39.949 0.231 RESID 130 (N): H 8.440 8.440 8.097 0.343 RESID 131 (P): HA 4.564 4.564 4.698 -0.134 RESID 131 (P): C 176.382 176.382 176.282 0.100 RESID 131 (P): CA 63.853 63.853 63.546 0.307 RESID 131 (P): CB 32.247 32.247 31.994 0.253 RESID 132 (E): N 120.155 120.155 119.475 0.680 RESID 132 (E): HA 5.107 5.107 4.831 0.276 RESID 132 (E): C 174.629 174.629 174.723 -0.094 RESID 132 (E): CA 53.055 53.055 53.148 -0.093 RESID 132 (E): CB 29.318 29.318 29.519 -0.201 RESID 133 (P): HA 4.000 4.000 4.127 -0.127 RESID 133 (P): C 177.798 177.798 178.344 -0.546 RESID 133 (P): CA 65.684 65.684 65.866 -0.182 RESID 133 (P): CB 31.833 31.833 31.885 -0.052 RESID 134 (E): N 123.048 123.048 116.871 6.177 RESID 134 (E): HA 5.300 5.300 3.907 1.393 RESID 134 (E): C 178.429 178.429 178.244 0.185 RESID 134 (E): CA 57.494 57.494 59.705 -2.211 RESID 134 (E): CB 26.760 26.760 29.160 -2.400 RESID 135 (T): N 113.971 113.971 111.051 2.920 RESID 135 (T): HA 4.176 4.176 4.226 -0.050 RESID 135 (T): C 176.490 176.490 176.249 0.241 RESID 135 (T): CA 64.979 64.979 65.182 -0.203 RESID 135 (T): CB 69.064 69.064 68.504 0.561 RESID 135 (T): H 8.025 8.025 7.919 0.106 RESID 136 (E): N 119.297 119.297 119.834 -0.537 RESID 136 (E): HA 4.600 4.600 4.539 0.061 RESID 136 (E): C 178.528 178.528 176.590 1.938 RESID 136 (E): CA 56.407 56.407 57.050 -0.643 RESID 136 (E): CB 32.221 32.221 30.489 1.732 RESID 137 (S): N 117.339 117.339 114.523 2.816 RESID 137 (S): HA 4.019 4.019 4.712 -0.693 RESID 137 (S): C 175.727 175.727 175.686 0.041 RESID 137 (S): CA 62.337 62.337 60.331 2.006 RESID 137 (S): CB 61.527 61.527 64.826 -3.299 RESID 137 (S): H 8.905 8.905 7.858 1.047 RESID 138 (N): N 124.278 124.278 121.318 2.960 RESID 138 (N): HA 4.621 4.621 4.663 -0.042 RESID 138 (N): C 175.787 175.787 175.153 0.634 RESID 138 (N): CA 57.690 57.690 57.680 0.010 RESID 138 (N): CB 34.196 34.196 36.227 -2.031 RESID 138 (N): H 8.481 8.481 8.738 -0.257 RESID 139 (P): HA 4.469 4.469 4.399 0.070 RESID 139 (P): C 180.133 180.133 178.680 1.453 RESID 139 (P): CA 65.698 65.698 65.523 0.175 RESID 139 (P): CB 30.591 30.591 31.556 -0.965 RESID 140 (W): N 120.294 120.294 120.948 -0.654 RESID 140 (W): HA 4.341 4.341 4.421 -0.080 RESID 140 (W): C 179.336 179.336 177.987 1.349 RESID 140 (W): CA 62.303 62.303 61.072 1.231 RESID 140 (W): CB 30.884 30.884 29.445 1.439 RESID 140 (W): H 7.067 7.067 7.753 -0.686 RESID 141 (V): N 123.735 123.735 118.687 5.048 RESID 141 (V): HA 3.763 3.763 3.696 0.067 RESID 141 (V): C 177.493 177.493 178.278 -0.785 RESID 141 (V): CA 66.720 66.720 67.341 -0.621 RESID 141 (V): CB 31.420 31.420 31.576 -0.156 RESID 141 (V): H 9.699 9.699 8.612 1.087 RESID 142 (E): N 120.710 120.710 118.593 2.117 RESID 142 (E): HA 3.752 3.752 4.048 -0.296 RESID 142 (E): C 178.906 178.906 178.109 0.797 RESID 142 (E): CA 59.516 59.516 59.431 0.085 RESID 142 (E): CB 29.579 29.579 29.608 -0.029 RESID 143 (Q): N 115.452 115.452 119.981 -4.529 RESID 143 (Q): HA 4.333 4.333 4.145 0.188 RESID 143 (Q): C 177.691 177.691 177.020 0.671 RESID 143 (Q): CA 59.232 59.232 58.984 0.248 RESID 143 (Q): CB 28.564 28.564 29.239 -0.676 RESID 144 (W): N 127.610 127.610 122.672 4.938 RESID 144 (W): HA 3.355 3.355 3.994 -0.639 RESID 144 (W): C 178.191 178.191 178.796 -0.605 RESID 144 (W): CA 62.853 62.853 60.821 2.032 RESID 144 (W): CB 28.564 28.564 28.770 -0.206 RESID 144 (W): H 9.263 9.263 8.723 0.540 RESID 145 (G): N 129.700 129.700 104.908 24.792 RESID 145 (G): C 177.335 177.335 175.324 2.011 RESID 145 (G): CA 46.801 46.801 47.391 -0.590 RESID 145 (G): H 8.841 8.841 8.680 0.161 RESID 146 (T): N 111.360 111.360 114.191 -2.831 RESID 146 (T): HA 4.329 4.329 4.095 0.234 RESID 146 (T): C 175.550 175.550 175.414 0.136 RESID 146 (T): CA 63.380 63.380 64.750 -1.370 RESID 146 (T): CB 69.764 69.764 68.534 1.230 RESID 146 (T): H 7.543 7.543 7.621 -0.078 RESID 147 (L): N 121.255 121.255 119.055 2.200 RESID 147 (L): HA 4.070 4.070 4.319 -0.249 RESID 147 (L): C 177.137 177.137 176.237 0.900 RESID 147 (L): CA 54.603 54.603 54.563 0.040 RESID 147 (L): CB 41.165 41.165 42.054 -0.889 RESID 147 (L): H 7.471 7.471 7.308 0.163 RESID 148 (L): N 117.751 117.751 119.483 -1.732 RESID 148 (L): HA 3.726 3.726 3.538 0.188 RESID 148 (L): C 175.594 175.594 177.199 -1.605 RESID 148 (L): CA 53.829 53.829 54.639 -0.810 RESID 148 (L): CB 39.700 39.700 40.764 -1.063 RESID 148 (L): H 6.483 6.483 6.957 -0.474 N HA C CA CB H RESID 3 (E): 2.537 0.010 -0.540 0.365 -0.510 ----- RESID 4 (I): -4.410 -0.012 0.112 2.200 4.180 -0.141 RESID 5 (G): 7.485 ----- -0.832 0.797 ----- 0.410 RESID 6 (I): 2.051 0.475 -0.193 0.208 -0.944 0.524 RESID 7 (F): 0.906 -0.259 -0.806 1.790 2.054 -0.109 RESID 8 (V): -1.662 0.148 -0.334 0.606 1.401 -1.239 RESID 9 (G): 3.896 ----- -1.190 0.365 ----- 0.830 RESID 10 (T): 1.399 0.346 -2.537 0.463 0.676 -0.431 RESID 11 (M): 5.747 0.321 1.851 -0.972 -0.381 2.164 RESID 12 (Y): 5.911 0.235 0.425 -1.660 -1.666 0.959 RESID 13 (G): 3.125 ----- 1.679 0.621 ----- 0.052 RESID 14 (N): 9.714 -0.092 1.517 2.672 0.180 2.367 RESID 15 (S): 5.890 -0.405 0.435 1.958 0.739 3.111 RESID 16 (L): -5.090 -0.069 -1.088 -0.125 0.001 -1.135 RESID 17 (L): 3.138 0.161 1.109 0.864 -0.610 -0.352 RESID 18 (V): 0.025 -0.328 0.458 0.722 0.500 0.466 RESID 19 (A): 0.765 -0.142 -1.238 0.129 2.394 0.296 RESID 20 (E): 0.684 0.135 1.773 0.035 -0.436 ----- RESID 21 (E): 3.251 -0.032 0.557 0.311 -0.061 ----- RESID 22 (A): -0.405 0.070 -0.270 -0.860 -0.046 -0.127 RESID 23 (E): 1.078 -0.488 -0.279 0.847 -0.702 ----- RESID 24 (A): 0.362 -0.017 1.217 0.326 -0.201 -0.288 RESID 25 (I): 2.476 0.067 0.365 -0.588 1.125 -0.637 RESID 26 (L): -0.304 0.054 0.565 -0.321 -0.658 0.469 RESID 27 (T): 3.494 0.355 3.015 -0.111 -0.423 0.899 RESID 28 (A): 5.349 0.046 0.577 0.688 -1.015 -0.204 RESID 29 (Q): -2.115 0.013 -0.503 -0.532 -0.583 -0.798 RESID 30 (G): 1.396 ----- 2.104 -0.592 ----- 0.249 RESID 31 (H): 2.028 -0.428 1.318 1.405 -1.414 -0.591 RESID 32 (K): 2.666 -0.005 0.256 0.157 -2.785 ----- RESID 33 (A): 4.188 0.338 -0.461 -1.014 -0.031 0.283 RESID 34 (T): 0.377 -0.281 -1.650 0.270 0.894 -0.711 RESID 35 (V): 0.155 -0.153 0.055 0.619 -0.259 -0.250 RESID 36 (F): 0.793 -0.262 -1.186 0.585 -0.040 0.271 RESID 37 (E): 0.535 0.366 -0.419 -3.271 1.562 ----- RESID 38 (D): 3.331 -0.092 -0.035 3.337 -0.551 ----- RESID 39 (P): ----- -0.161 -0.073 0.138 0.936 ----- RESID 40 (E): 2.901 0.028 0.269 -0.742 1.108 ----- RESID 41 (L): 3.185 -0.148 0.522 0.524 -0.362 0.239 RESID 42 (S): -3.129 -0.160 0.893 0.327 -2.328 -0.048 RESID 43 (D): -0.403 -0.120 -0.941 0.814 2.227 ----- RESID 44 (W): -2.837 -0.024 -1.186 0.428 0.551 0.191 RESID 45 (L): -6.300 0.030 -0.033 -0.445 0.292 -0.895 RESID 46 (P): ----- 0.075 -2.111 -0.015 0.544 ----- RESID 47 (Y): -3.751 -0.186 -2.183 -0.699 0.786 0.577 RESID 48 (Q): -1.933 -0.020 -2.633 1.128 2.521 -0.329 RESID 49 (D): -1.173 0.241 0.276 -3.248 -0.600 ----- RESID 50 (K): 8.004 0.003 -2.155 -1.214 -1.395 ----- RESID 51 (Y): 3.434 0.485 1.114 -0.788 -0.407 -0.262 RESID 52 (V): -2.767 0.277 0.184 -0.788 0.418 -0.130 RESID 53 (L): 4.292 -0.504 0.687 -1.692 -0.817 0.172 RESID 54 (V): 4.981 -0.264 -0.764 1.230 -0.846 -0.250 RESID 55 (V): 0.529 0.222 0.120 -1.228 -0.666 -0.338 RESID 56 (T): -5.023 1.375 0.155 -2.837 -2.334 -0.442 RESID 57 (S): 10.688 0.194 0.361 -0.410 -1.270 -1.019 RESID 58 (T): -6.661 -0.698 -0.906 0.715 1.001 -1.718 RESID 59 (T): 5.561 -1.214 -1.182 -1.771 -0.774 -0.107 RESID 60 (G): -2.505 ----- 0.474 0.887 ----- -0.639 RESID 61 (Q): 7.903 0.542 0.188 -0.982 -0.331 0.575 RESID 62 (G): 4.281 ----- -0.038 1.338 ----- 0.075 RESID 63 (D): 1.176 -0.350 1.033 2.044 -0.969 ----- RESID 64 (L): -1.278 -0.039 -1.629 -1.234 0.386 -0.120 RESID 65 (P): ----- -0.384 -0.153 0.745 -0.492 ----- RESID 66 (D): 0.825 -0.163 1.343 1.660 -0.160 ----- RESID 67 (S): -0.831 0.086 1.093 0.202 0.695 0.239 RESID 68 (I): 2.718 0.844 -0.870 0.003 4.238 0.094 RESID 69 (V): 3.141 -0.197 -0.185 -0.618 0.547 -0.207 RESID 70 (P): ----- -0.060 2.994 1.039 -0.248 ----- RESID 71 (L): 0.986 -0.395 -2.320 100.916 -0.261 0.107 RESID 72 (F): -0.747 -0.555 -1.346 0.400 0.811 -0.742 RESID 73 (Q): 0.268 -0.271 -0.678 0.389 0.327 0.443 RESID 74 (G): -0.731 ----- 0.199 1.217 ----- 0.211 RESID 75 (I): 2.076 -0.452 1.516 0.356 0.491 -0.068 RESID 76 (K): 0.915 -0.689 -0.199 0.419 0.172 ----- RESID 77 (D): 0.052 -0.191 1.021 1.044 -0.265 ----- RESID 78 (S): -2.512 0.351 -0.258 4.156 -3.706 -0.233 RESID 79 (L): 2.375 0.343 -2.017 -1.237 -3.939 -0.307 RESID 80 (G): 1.407 ----- -0.277 -0.527 ----- -0.851 RESID 81 (F): 2.105 0.047 1.539 -0.289 -0.826 0.213 RESID 82 (Q): 1.717 0.347 -1.165 0.275 2.638 0.984 RESID 83 (P): ----- -0.083 1.201 -0.563 0.218 ----- RESID 84 (N): 2.276 0.283 -1.548 -0.694 1.607 0.036 RESID 85 (L): 3.139 -0.397 -0.071 0.232 -0.364 -0.269 RESID 86 (R): 4.949 0.410 -0.081 -0.350 -0.745 ----- RESID 87 (Y): -0.580 0.614 -0.992 -1.160 3.642 0.723 RESID 88 (G): 4.049 ----- 1.047 -0.846 ----- 0.756 RESID 89 (V): -1.275 0.232 -0.837 -0.011 0.611 -0.947 RESID 90 (I): 0.305 -0.342 -1.285 1.303 -0.066 -0.123 RESID 91 (A): 0.660 -0.520 -0.879 -0.201 -0.589 0.431 RESID 92 (L): 3.647 -0.385 2.945 3.574 -2.658 -0.348 RESID 93 (G): 2.679 ----- 2.665 0.990 ----- 0.480 RESID 94 (D): 2.453 0.202 -0.079 1.583 0.259 ----- RESID 95 (S): 6.234 -0.320 -0.732 0.646 -1.315 0.246 RESID 96 (S): 2.619 -0.083 -0.515 -0.133 -0.079 0.423 RESID 97 (Y): 3.036 -0.363 -0.170 -0.581 -0.405 0.191 RESID 98 (V): 1.253 0.279 0.978 -0.338 1.827 0.414 RESID 99 (N): -1.444 0.376 3.339 -0.377 0.588 0.174 RESID 100 (F): 4.082 0.640 -0.148 -2.209 -0.224 0.135 RESID 101 (C): -3.410 -0.197 -0.286 3.549 -0.161 0.668 RESID 102 (N): -2.897 -0.203 0.305 1.439 0.568 -0.861 RESID 103 (G): 1.605 ----- -0.711 0.124 ----- 1.353 RESID 104 (G): -2.672 ----- -1.422 0.502 ----- -0.794 RESID 105 (K): -1.588 -0.148 0.318 1.036 -0.182 ----- RESID 106 (Q): 1.844 0.138 1.284 0.201 0.800 0.724 RESID 107 (F): 3.409 -0.036 1.065 1.899 0.882 0.322 RESID 108 (D): -2.836 -0.091 -0.758 1.123 3.027 ----- RESID 109 (A): -3.305 0.024 1.239 0.074 -0.440 0.215 RESID 110 (L): 1.530 0.249 -0.472 -0.155 0.032 -0.253 RESID 111 (L): 1.449 -0.130 0.775 1.279 -2.116 0.477 RESID 112 (Q): -0.450 0.063 2.782 0.251 1.115 0.592 RESID 113 (E): 5.244 0.109 0.024 0.824 -0.139 ----- RESID 114 (Q): 2.693 0.075 -1.426 0.198 -3.720 -0.034 RESID 115 (S): -0.659 0.005 -1.094 1.531 -0.442 0.057 RESID 116 (A): -2.399 0.483 -0.559 -1.128 1.737 -0.209 RESID 117 (Q): -1.557 0.077 -1.308 0.502 0.973 -0.274 RESID 118 (R): 3.400 -0.532 0.440 -0.836 -0.020 ----- RESID 119 (V): 7.051 -0.150 2.284 0.669 2.830 0.862 RESID 120 (G): 9.901 ----- 0.435 -1.007 ----- 1.535 RESID 121 (E): -0.002 -0.110 1.643 -0.293 -1.631 ----- RESID 122 (M): -1.031 -0.255 -0.008 0.683 0.984 0.219 RESID 123 (L): 2.662 -0.130 -1.371 -0.638 -1.695 -0.734 RESID 124 (L): 1.326 0.351 0.084 0.910 -0.874 0.055 RESID 125 (I): 1.501 -0.024 -1.267 -0.151 0.068 0.344 RESID 126 (D): -1.138 -0.308 1.110 -0.822 -0.239 ----- RESID 127 (A): 1.519 -0.208 0.558 0.870 0.286 1.236 RESID 128 (S): -0.852 -0.116 -0.261 1.734 -0.663 0.118 RESID 129 (E): 2.417 -0.007 -0.044 0.424 1.187 ----- RESID 130 (N): -3.408 0.125 -2.075 1.038 0.231 0.343 RESID 131 (P): ----- -0.134 0.100 0.307 0.253 ----- RESID 132 (E): 0.680 0.276 -0.094 -0.093 -0.201 ----- RESID 133 (P): ----- -0.127 -0.546 -0.182 -0.052 ----- RESID 134 (E): 6.177 1.393 0.185 -2.211 -2.400 ----- RESID 135 (T): 2.920 -0.050 0.241 -0.203 0.561 0.106 RESID 136 (E): -0.537 0.061 1.938 -0.643 1.732 ----- RESID 137 (S): 2.816 -0.693 0.041 2.006 -3.299 1.047 RESID 138 (N): 2.960 -0.042 0.634 0.010 -2.031 -0.257 RESID 139 (P): ----- 0.070 1.453 0.175 -0.965 ----- RESID 140 (W): -0.654 -0.080 1.349 1.231 1.439 -0.686 RESID 141 (V): 5.048 0.067 -0.785 -0.621 -0.156 1.087 RESID 142 (E): 2.117 -0.296 0.797 0.085 -0.029 ----- RESID 143 (Q): -4.529 0.188 0.671 0.248 -0.676 ----- RESID 144 (W): 4.938 -0.639 -0.605 2.032 -0.206 0.540 RESID 145 (G): 24.792 ----- 2.011 -0.590 ----- 0.161 RESID 146 (T): -2.831 0.234 0.136 -1.370 1.230 -0.078 RESID 147 (L): 2.200 -0.249 0.900 0.040 -0.889 0.163 RESID 148 (L): -1.732 0.188 -1.605 -0.810 -1.063 -0.474 DATA CS_STAT_INFO N RMS: 4.055 ppm Count: 138 Average Difference: -1.489 +/- 3.785 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 161 Average Difference: 0.001 +/- 0.416 ppm DATA CS_STAT_INFO C RMS: 1.194 ppm Count: 147 Average Difference: -0.057 +/- 1.197 ppm DATA CS_STAT_INFO CA RMS: 8.408 ppm Count: 147 Average Difference: -0.888 +/- 8.390 ppm DATA CS_STAT_INFO CB RMS: 1.409 ppm Count: 133 Average Difference: 0.034 +/- 1.414 ppm DATA CS_STAT_INFO HN RMS: 0.712 ppm Count: 109 Average Difference: -0.107 +/- 0.707 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.257 4.257 4.784 -0.527 RESID 2 (A): C 173.331 173.331 174.916 -1.585 RESID 2 (A): CA 51.641 51.641 50.528 1.113 RESID 2 (A): CB 20.315 20.315 22.180 -1.865 RESID 3 (E): N 122.603 122.603 118.614 3.989 RESID 3 (E): HA 5.295 5.295 5.297 -0.002 RESID 3 (E): C 174.634 174.634 175.295 -0.661 RESID 3 (E): CA 55.952 55.952 55.260 0.692 RESID 3 (E): CB 31.825 31.825 31.677 0.148 RESID 4 (I): N 121.108 121.108 123.581 -2.473 RESID 4 (I): HA 5.092 5.092 4.821 0.271 RESID 4 (I): C 175.485 175.485 175.542 -0.057 RESID 4 (I): CA 59.930 59.930 58.136 1.794 RESID 4 (I): CB 43.739 43.739 39.109 4.630 RESID 4 (I): H 8.850 8.850 9.095 -0.245 RESID 5 (G): N 120.022 120.022 113.780 6.242 RESID 5 (G): C 171.252 171.252 172.120 -0.868 RESID 5 (G): CA 43.910 43.910 43.287 0.623 RESID 5 (G): H 8.366 8.366 7.837 0.529 RESID 6 (I): N 127.376 127.376 125.432 1.944 RESID 6 (I): HA 5.249 5.249 4.714 0.535 RESID 6 (I): C 173.960 173.960 174.387 -0.427 RESID 6 (I): CA 60.061 60.061 59.809 0.253 RESID 6 (I): CB 38.103 38.103 38.278 -0.175 RESID 6 (I): H 9.039 9.039 8.559 0.480 RESID 7 (F): N 127.723 127.723 126.652 1.071 RESID 7 (F): HA 4.728 4.728 5.165 -0.437 RESID 7 (F): C 174.461 174.461 174.913 -0.452 RESID 7 (F): CA 58.422 58.422 56.754 1.668 RESID 7 (F): CB 42.067 42.067 41.158 0.909 RESID 7 (F): H 8.921 8.921 8.866 0.055 RESID 8 (V): N 122.014 122.014 119.315 2.699 RESID 8 (V): HA 4.867 4.867 5.148 -0.281 RESID 8 (V): C 175.511 175.511 175.081 0.430 RESID 8 (V): CA 62.310 62.310 60.226 2.084 RESID 8 (V): CB 34.160 34.160 35.373 -1.213 RESID 8 (V): H 7.255 7.255 8.147 -0.892 RESID 9 (G): N 117.003 117.003 112.230 4.773 RESID 9 (G): C 171.067 171.067 172.283 -1.216 RESID 9 (G): CA 44.730 44.730 44.287 0.443 RESID 9 (G): H 9.405 9.405 8.362 1.043 RESID 10 (T): N 117.936 117.936 118.114 -0.178 RESID 10 (T): HA 5.116 5.116 4.566 0.550 RESID 10 (T): C 171.636 171.636 174.029 -2.393 RESID 10 (T): CA 59.660 59.660 60.296 -0.636 RESID 10 (T): CB 71.876 71.876 71.180 0.696 RESID 10 (T): H 7.467 7.467 8.136 -0.669 RESID 11 (M): N 130.850 130.850 120.633 10.217 RESID 11 (M): HA 4.596 4.596 4.532 0.064 RESID 11 (M): C 177.484 177.484 175.708 1.776 RESID 11 (M): CA 55.740 55.740 55.635 0.105 RESID 11 (M): CB 32.470 32.470 32.448 0.022 RESID 11 (M): H 11.078 11.078 8.747 2.331 RESID 12 (Y): N 119.681 119.681 116.252 3.429 RESID 12 (Y): HA 4.936 4.936 4.680 0.256 RESID 12 (Y): C 176.883 176.883 176.670 0.213 RESID 12 (Y): CA 56.400 56.400 58.239 -1.839 RESID 12 (Y): CB 38.390 38.390 40.050 -1.660 RESID 12 (Y): H 8.626 8.626 7.747 0.879 RESID 13 (G): N 110.685 110.685 107.787 2.898 RESID 13 (G): C 176.800 176.800 175.207 1.593 RESID 13 (G): CA 46.048 46.048 45.177 0.871 RESID 13 (G): H 8.392 8.392 8.252 0.140 RESID 14 (N): N 130.657 130.657 120.581 10.076 RESID 14 (N): HA 4.432 4.432 4.487 -0.055 RESID 14 (N): C 178.769 178.769 176.892 1.877 RESID 14 (N): CA 58.504 58.504 56.161 2.343 RESID 14 (N): CB 38.367 38.367 38.456 -0.089 RESID 14 (N): H 11.051 11.051 8.601 2.450 RESID 15 (S): N 119.853 119.853 115.290 4.563 RESID 15 (S): HA 3.833 3.833 4.242 -0.409 RESID 15 (S): C 175.973 175.973 176.145 -0.172 RESID 15 (S): CA 62.590 62.590 60.579 2.011 RESID 15 (S): CB 63.883 63.883 63.070 0.813 RESID 15 (S): H 11.191 11.191 7.866 3.325 RESID 16 (L): N 119.295 119.295 124.727 -5.432 RESID 16 (L): HA 4.018 4.018 4.054 -0.036 RESID 16 (L): C 176.898 176.898 178.022 -1.124 RESID 16 (L): CA 57.352 57.352 57.442 -0.090 RESID 16 (L): CB 41.722 41.722 41.524 0.198 RESID 16 (L): H 6.422 6.422 7.666 -1.244 RESID 17 (L): N 122.509 122.509 119.898 2.611 RESID 17 (L): HA 4.232 4.232 3.985 0.247 RESID 17 (L): C 179.688 179.688 178.826 0.862 RESID 17 (L): CA 58.723 58.723 58.033 0.690 RESID 17 (L): CB 40.829 40.829 41.678 -0.849 RESID 17 (L): H 7.549 7.549 7.917 -0.368 RESID 18 (V): N 118.755 118.755 117.424 1.331 RESID 18 (V): HA 3.289 3.289 3.592 -0.303 RESID 18 (V): C 178.607 178.607 177.727 0.880 RESID 18 (V): CA 67.060 67.060 65.732 1.328 RESID 18 (V): CB 31.220 31.220 31.418 -0.198 RESID 18 (V): H 7.888 7.888 7.456 0.432 RESID 19 (A): N 123.221 123.221 123.118 0.103 RESID 19 (A): HA 3.788 3.788 3.864 -0.076 RESID 19 (A): C 178.395 178.395 179.282 -0.887 RESID 19 (A): CA 55.590 55.590 55.442 0.148 RESID 19 (A): CB 20.480 20.480 17.998 2.482 RESID 19 (A): H 8.225 8.225 7.633 0.592 RESID 20 (E): N 119.581 119.581 118.614 0.967 RESID 20 (E): HA 4.033 4.033 3.868 0.165 RESID 20 (E): C 181.070 181.070 179.339 1.731 RESID 20 (E): CA 59.740 59.740 59.561 0.179 RESID 20 (E): CB 29.030 29.030 29.415 -0.385 RESID 21 (E): N 122.380 122.380 119.228 3.152 RESID 21 (E): HA 4.032 4.032 4.041 -0.009 RESID 21 (E): C 179.510 179.510 178.908 0.602 RESID 21 (E): CA 59.445 59.445 59.241 0.204 RESID 21 (E): CB 29.231 29.231 29.387 -0.157 RESID 22 (A): N 122.395 122.395 122.493 -0.098 RESID 22 (A): HA 4.059 4.059 3.960 0.099 RESID 22 (A): C 178.942 178.942 179.310 -0.368 RESID 22 (A): CA 54.750 54.750 55.602 -0.852 RESID 22 (A): CB 18.000 18.000 18.111 -0.111 RESID 22 (A): H 8.434 8.434 8.476 -0.042 RESID 23 (E): N 120.013 120.013 118.811 1.202 RESID 23 (E): HA 3.426 3.426 3.901 -0.475 RESID 23 (E): C 178.413 178.413 178.668 -0.255 RESID 23 (E): CA 60.410 60.410 59.533 0.877 RESID 23 (E): CB 28.910 28.910 29.607 -0.697 RESID 24 (A): N 122.821 122.821 122.593 0.228 RESID 24 (A): HA 4.058 4.058 4.065 -0.007 RESID 24 (A): C 181.090 181.090 179.844 1.246 RESID 24 (A): CA 55.550 55.550 55.205 0.346 RESID 24 (A): CB 18.070 18.070 18.243 -0.173 RESID 24 (A): H 7.451 7.451 7.543 -0.092 RESID 25 (I): N 121.721 121.721 119.267 2.454 RESID 25 (I): HA 3.684 3.684 3.635 0.049 RESID 25 (I): C 178.484 178.484 178.305 0.179 RESID 25 (I): CA 65.173 65.173 66.049 -0.876 RESID 25 (I): CB 39.134 39.134 38.015 1.119 RESID 25 (I): H 7.683 7.683 8.342 -0.659 RESID 26 (L): N 120.008 120.008 120.240 -0.232 RESID 26 (L): HA 4.175 4.175 4.144 0.031 RESID 26 (L): C 179.957 179.957 179.360 0.597 RESID 26 (L): CA 58.030 58.030 58.164 -0.135 RESID 26 (L): CB 41.210 41.210 41.908 -0.698 RESID 26 (L): H 8.626 8.626 8.230 0.396 RESID 27 (T): N 118.391 118.391 115.816 2.575 RESID 27 (T): HA 4.545 4.545 4.140 0.405 RESID 27 (T): C 179.074 179.074 176.639 2.435 RESID 27 (T): CA 65.946 65.946 66.585 -0.639 RESID 27 (T): CB 68.620 68.620 68.922 -0.302 RESID 27 (T): H 8.782 8.782 8.018 0.764 RESID 28 (A): N 126.965 126.965 122.255 4.710 RESID 28 (A): HA 4.212 4.212 4.138 0.074 RESID 28 (A): C 179.423 179.423 179.223 0.200 RESID 28 (A): CA 54.860 54.860 54.323 0.537 RESID 28 (A): CB 17.650 17.650 18.406 -0.756 RESID 28 (A): H 7.787 7.787 8.094 -0.307 RESID 29 (Q): N 116.223 116.223 118.108 -1.885 RESID 29 (Q): HA 4.132 4.132 4.128 0.003 RESID 29 (Q): C 176.526 176.526 177.040 -0.514 RESID 29 (Q): CA 56.660 56.660 56.903 -0.243 RESID 29 (Q): CB 29.336 29.336 29.524 -0.188 RESID 29 (Q): H 7.359 7.359 8.128 -0.769 RESID 30 (G): N 106.607 106.607 103.815 2.792 RESID 30 (G): C 174.813 174.813 174.351 0.462 RESID 30 (G): CA 44.470 44.470 44.619 -0.149 RESID 30 (G): H 7.900 7.900 7.818 0.082 RESID 31 (H): N 120.071 120.071 120.947 -0.876 RESID 31 (H): HA 4.835 4.835 4.539 0.296 RESID 31 (H): C 174.690 174.690 174.056 0.634 RESID 31 (H): CA 55.940 55.940 56.844 -0.904 RESID 31 (H): CB 32.220 32.220 30.781 1.439 RESID 31 (H): H 7.556 7.556 8.013 -0.457 RESID 32 (K): N 122.416 122.416 122.385 0.031 RESID 32 (K): HA 4.729 4.729 4.376 0.353 RESID 32 (K): C 174.518 174.518 174.472 0.046 RESID 32 (K): CA 54.906 54.906 56.569 -1.663 RESID 32 (K): CB 32.927 32.927 33.454 -0.527 RESID 33 (A): N 130.747 130.747 128.367 2.380 RESID 33 (A): HA 5.841 5.841 5.462 0.379 RESID 33 (A): C 175.582 175.582 176.166 -0.584 RESID 33 (A): CA 50.024 50.024 51.096 -1.072 RESID 33 (A): CB 22.439 22.439 22.558 -0.119 RESID 33 (A): H 8.813 8.813 8.475 0.338 RESID 34 (T): N 117.711 117.711 118.382 -0.671 RESID 34 (T): HA 4.360 4.360 4.632 -0.272 RESID 34 (T): C 171.283 171.283 172.915 -1.632 RESID 34 (T): CA 61.832 61.832 61.550 0.282 RESID 34 (T): CB 71.968 71.968 71.190 0.778 RESID 34 (T): H 7.793 7.793 8.412 -0.619 RESID 35 (V): N 127.185 127.185 126.107 1.078 RESID 35 (V): HA 4.159 4.159 4.270 -0.111 RESID 35 (V): C 174.646 174.646 174.558 0.088 RESID 35 (V): CA 62.061 62.061 61.221 0.840 RESID 35 (V): CB 32.673 32.673 32.810 -0.137 RESID 35 (V): H 8.468 8.468 8.803 -0.335 RESID 36 (F): N 128.203 128.203 126.438 1.765 RESID 36 (F): HA 4.551 4.551 4.834 -0.283 RESID 36 (F): C 174.274 174.274 175.206 -0.932 RESID 36 (F): CA 57.868 57.868 57.159 0.709 RESID 36 (F): CB 40.423 40.423 39.187 1.236 RESID 36 (F): H 9.135 9.135 8.874 0.261 RESID 37 (E): N 124.111 124.111 121.845 2.266 RESID 37 (E): HA 4.450 4.450 4.099 0.351 RESID 37 (E): C 176.015 176.015 176.184 -0.169 RESID 37 (E): CA 55.617 55.617 58.476 -2.859 RESID 37 (E): CB 31.744 31.744 30.304 1.440 RESID 38 (D): N 121.124 121.124 117.724 3.400 RESID 38 (D): HA 4.897 4.897 4.979 -0.082 RESID 38 (D): C 174.013 174.013 173.963 0.050 RESID 38 (D): CA 54.494 54.494 51.091 3.403 RESID 38 (D): CB 40.735 40.735 41.716 -0.981 RESID 39 (P): HA 4.646 4.646 4.811 -0.165 RESID 39 (P): C 176.323 176.323 175.971 0.352 RESID 39 (P): CA 63.233 63.233 63.022 0.211 RESID 39 (P): CB 34.473 34.473 34.001 0.472 RESID 40 (E): N 119.725 119.725 118.615 1.110 RESID 40 (E): HA 4.719 4.719 4.834 -0.115 RESID 40 (E): C 177.896 177.896 177.722 0.174 RESID 40 (E): CA 53.830 53.830 53.704 0.126 RESID 40 (E): CB 33.505 33.505 33.533 -0.028 RESID 41 (L): N 124.500 124.500 124.149 0.351 RESID 41 (L): HA 3.899 3.899 3.920 -0.021 RESID 41 (L): C 178.785 178.785 178.238 0.547 RESID 41 (L): CA 58.544 58.544 58.432 0.112 RESID 41 (L): CB 41.674 41.674 42.205 -0.531 RESID 41 (L): H 9.202 9.202 8.476 0.726 RESID 42 (S): N 111.207 111.207 114.677 -3.470 RESID 42 (S): HA 4.013 4.013 4.185 -0.172 RESID 42 (S): C 176.393 176.393 175.887 0.506 RESID 42 (S): CA 61.564 61.564 61.489 0.075 RESID 42 (S): CB 60.532 60.532 62.820 -2.288 RESID 42 (S): H 8.412 8.412 8.910 -0.498 RESID 43 (D): N 120.569 120.569 120.794 -0.225 RESID 43 (D): HA 4.460 4.460 4.493 -0.033 RESID 43 (D): C 176.219 176.219 176.634 -0.415 RESID 43 (D): CA 56.920 56.920 56.138 0.782 RESID 43 (D): CB 42.830 42.830 40.628 2.202 RESID 44 (W): N 119.197 119.197 121.454 -2.257 RESID 44 (W): HA 4.215 4.215 4.720 -0.505 RESID 44 (W): C 177.212 177.212 178.067 -0.855 RESID 44 (W): CA 59.458 59.458 58.315 1.143 RESID 44 (W): CB 30.394 30.394 30.525 -0.131 RESID 44 (W): H 7.441 7.441 7.700 -0.259 RESID 45 (L): N 115.001 115.001 122.342 -7.341 RESID 45 (L): HA 4.175 4.175 4.111 0.064 RESID 45 (L): C 176.359 176.359 176.261 0.098 RESID 45 (L): CA 59.501 59.501 60.156 -0.655 RESID 45 (L): CB 39.363 39.363 39.852 -0.489 RESID 45 (L): H 7.590 7.590 8.609 -1.019 RESID 46 (P): HA 4.373 4.373 4.299 0.074 RESID 46 (P): C 176.821 176.821 177.886 -1.065 RESID 46 (P): CA 65.173 65.173 64.539 0.634 RESID 46 (P): CB 31.628 31.628 31.260 0.368 RESID 47 (Y): N 114.318 114.318 118.071 -3.753 RESID 47 (Y): HA 4.147 4.147 4.452 -0.305 RESID 47 (Y): C 175.807 175.807 177.315 -1.508 RESID 47 (Y): CA 59.193 59.193 58.885 0.308 RESID 47 (Y): CB 38.091 38.091 37.530 0.561 RESID 47 (Y): H 8.276 8.276 8.260 0.016 RESID 48 (Q): N 117.482 117.482 118.207 -0.725 RESID 48 (Q): HA 3.875 3.875 4.235 -0.360 RESID 48 (Q): C 174.396 174.396 176.349 -1.953 RESID 48 (Q): CA 60.000 60.000 58.304 1.696 RESID 48 (Q): CB 30.961 30.961 28.255 2.706 RESID 48 (Q): H 7.313 7.313 7.753 -0.440 RESID 49 (D): N 115.298 115.298 117.687 -2.389 RESID 49 (D): HA 4.703 4.703 4.746 -0.043 RESID 49 (D): C 176.365 176.365 175.598 0.767 RESID 49 (D): CA 51.804 51.804 54.279 -2.475 RESID 49 (D): CB 40.204 40.204 41.127 -0.923 RESID 50 (K): N 124.506 124.506 118.035 6.471 RESID 50 (K): HA 4.593 4.593 4.461 0.132 RESID 50 (K): C 173.073 173.073 174.349 -1.276 RESID 50 (K): CA 54.603 54.603 55.684 -1.081 RESID 50 (K): CB 33.504 33.504 35.253 -1.749 RESID 51 (Y): N 119.088 119.088 115.816 3.272 RESID 51 (Y): HA 6.079 6.079 5.770 0.309 RESID 51 (Y): C 175.893 175.893 175.179 0.714 RESID 51 (Y): CA 56.407 56.407 56.664 -0.257 RESID 51 (Y): CB 42.658 42.658 42.216 0.442 RESID 51 (Y): H 7.772 7.772 8.039 -0.267 RESID 52 (V): N 112.744 112.744 115.473 -2.729 RESID 52 (V): HA 5.485 5.485 5.215 0.270 RESID 52 (V): C 173.932 173.932 173.581 0.351 RESID 52 (V): CA 58.843 58.843 59.815 -0.972 RESID 52 (V): CB 36.318 36.318 36.132 0.186 RESID 52 (V): H 8.636 8.636 8.985 -0.349 RESID 53 (L): N 124.951 124.951 120.608 4.343 RESID 53 (L): HA 4.902 4.902 5.563 -0.661 RESID 53 (L): C 175.011 175.011 174.291 0.720 RESID 53 (L): CA 52.768 52.768 54.346 -1.578 RESID 53 (L): CB 45.254 45.254 46.008 -0.754 RESID 53 (L): H 9.163 9.163 8.946 0.217 RESID 54 (V): N 128.590 128.590 120.753 7.837 RESID 54 (V): HA 4.427 4.427 5.063 -0.636 RESID 54 (V): C 173.920 173.920 173.587 0.333 RESID 54 (V): CA 62.000 62.000 60.501 1.499 RESID 54 (V): CB 32.659 32.659 35.661 -3.002 RESID 54 (V): H 8.635 8.635 8.418 0.218 RESID 55 (V): N 128.366 128.366 125.965 2.401 RESID 55 (V): HA 5.130 5.130 5.042 0.088 RESID 55 (V): C 174.780 174.780 174.000 0.780 RESID 55 (V): CA 59.759 59.759 60.103 -0.344 RESID 55 (V): CB 32.870 32.870 34.055 -1.185 RESID 55 (V): H 8.592 8.592 8.816 -0.224 RESID 56 (T): N 117.480 117.480 125.300 -7.820 RESID 56 (T): HA 6.170 6.170 5.060 1.110 RESID 56 (T): C 172.940 172.940 173.847 -0.907 RESID 56 (T): CA 58.470 58.470 61.022 -2.552 RESID 56 (T): CB 70.116 70.116 72.021 -1.905 RESID 56 (T): H 8.400 8.400 8.236 0.164 RESID 57 (S): N 127.922 127.922 119.050 8.872 RESID 57 (S): HA 5.474 5.474 5.043 0.431 RESID 57 (S): C 173.902 173.902 173.615 0.287 RESID 57 (S): CA 56.692 56.692 57.778 -1.086 RESID 57 (S): CB 64.142 64.142 65.189 -1.048 RESID 57 (S): H 8.061 8.061 8.757 -0.696 RESID 58 (T): N 108.858 108.858 115.962 -7.104 RESID 58 (T): HA 4.441 4.441 5.182 -0.741 RESID 58 (T): C 172.910 172.910 173.818 -0.908 RESID 58 (T): CA 62.079 62.079 60.472 1.607 RESID 58 (T): CB 72.387 72.387 72.192 0.195 RESID 58 (T): H 6.312 6.312 8.258 -1.946 RESID 59 (T): N 122.985 122.985 112.980 10.005 RESID 59 (T): HA 3.349 3.349 4.468 -1.119 RESID 59 (T): C 172.660 172.660 174.915 -2.255 RESID 59 (T): CA 58.528 58.528 60.764 -2.236 RESID 59 (T): CB 69.981 69.981 71.212 -1.231 RESID 59 (T): H 8.799 8.799 8.669 0.130 RESID 60 (G): N 107.060 107.060 108.853 -1.793 RESID 60 (G): C 175.153 175.153 174.602 0.551 RESID 60 (G): CA 47.536 47.536 46.529 1.007 RESID 60 (G): H 8.141 8.141 8.503 -0.362 RESID 61 (Q): N 121.782 121.782 115.952 5.830 RESID 61 (Q): HA 4.443 4.443 3.790 0.653 RESID 61 (Q): C 175.766 175.766 174.985 0.781 RESID 61 (Q): CA 55.634 55.634 56.375 -0.741 RESID 61 (Q): CB 27.455 27.455 27.985 -0.530 RESID 61 (Q): H 8.979 8.979 8.018 0.961 RESID 62 (G): N 107.952 107.952 103.965 3.987 RESID 62 (G): C 173.048 173.048 173.267 -0.219 RESID 62 (G): CA 46.231 46.231 44.903 1.328 RESID 62 (G): H 8.212 8.212 8.081 0.131 RESID 63 (D): N 120.902 120.902 120.194 0.708 RESID 63 (D): HA 4.626 4.626 4.915 -0.289 RESID 63 (D): C 175.914 175.914 175.023 0.891 RESID 63 (D): CA 53.562 53.562 51.813 1.749 RESID 63 (D): CB 43.298 43.298 44.139 -0.841 RESID 64 (L): N 120.919 120.919 121.922 -1.003 RESID 64 (L): HA 4.270 4.270 4.536 -0.266 RESID 64 (L): C 173.858 173.858 175.484 -1.626 RESID 64 (L): CA 52.798 52.798 53.207 -0.409 RESID 64 (L): CB 42.116 42.116 42.043 0.073 RESID 64 (L): H 8.228 8.228 8.425 -0.197 RESID 65 (P): HA 4.101 4.101 4.399 -0.298 RESID 65 (P): C 176.766 176.766 177.199 -0.433 RESID 65 (P): CA 62.595 62.595 62.485 0.110 RESID 65 (P): CB 32.509 32.509 32.522 -0.013 RESID 66 (D): N 122.708 122.708 123.940 -1.232 RESID 66 (D): HA 4.163 4.163 4.319 -0.156 RESID 66 (D): C 178.411 178.411 178.110 0.301 RESID 66 (D): CA 57.800 57.800 56.844 0.956 RESID 66 (D): CB 40.476 40.476 40.745 -0.269 RESID 67 (S): N 112.123 112.123 114.598 -2.475 RESID 67 (S): HA 4.295 4.295 4.323 -0.028 RESID 67 (S): C 175.629 175.629 175.018 0.611 RESID 67 (S): CA 60.793 60.793 61.443 -0.650 RESID 67 (S): CB 64.140 64.140 63.337 0.803 RESID 67 (S): H 8.516 8.516 8.307 0.209 RESID 68 (I): N 121.520 121.520 119.520 2.000 RESID 68 (I): HA 5.116 5.116 4.414 0.702 RESID 68 (I): C 174.838 174.838 175.764 -0.926 RESID 68 (I): CA 60.748 60.748 60.474 0.274 RESID 68 (I): CB 43.018 43.018 38.743 4.275 RESID 68 (I): H 7.964 7.964 8.185 -0.221 RESID 69 (V): N 126.643 126.643 123.295 3.348 RESID 69 (V): HA 3.690 3.690 3.773 -0.083 RESID 69 (V): C 174.622 174.622 174.852 -0.230 RESID 69 (V): CA 68.856 68.856 68.995 -0.139 RESID 69 (V): CB 29.982 29.982 29.300 0.682 RESID 69 (V): H 7.385 7.385 7.522 -0.137 RESID 70 (P): HA 4.278 4.278 4.443 -0.165 RESID 70 (P): C 180.963 180.963 177.155 3.808 RESID 70 (P): CA 66.590 66.590 64.889 1.701 RESID 70 (P): CB 30.902 30.902 30.999 -0.097 RESID 71 (L): N 119.953 119.953 120.344 -0.391 RESID 71 (L): HA 3.817 3.817 4.333 -0.516 RESID 71 (L): C 176.465 176.465 177.706 -1.241 RESID 71 (L): CA 158.320 158.320 57.264 101.056 RESID 71 (L): CB 41.354 41.354 42.625 -1.271 RESID 71 (L): H 7.927 7.927 7.800 0.127 RESID 72 (F): N 120.155 120.155 121.109 -0.954 RESID 72 (F): HA 3.179 3.179 3.688 -0.509 RESID 72 (F): C 176.121 176.121 177.051 -0.930 RESID 72 (F): CA 62.036 62.036 62.413 -0.377 RESID 72 (F): CB 39.907 39.907 39.256 0.651 RESID 72 (F): H 7.990 7.990 8.841 -0.851 RESID 73 (Q): N 116.352 116.352 117.074 -0.722 RESID 73 (Q): HA 3.539 3.539 4.011 -0.472 RESID 73 (Q): C 177.978 177.978 178.766 -0.788 RESID 73 (Q): CA 58.269 58.269 58.693 -0.424 RESID 73 (Q): CB 28.275 28.275 27.668 0.607 RESID 73 (Q): H 9.016 9.016 8.466 0.550 RESID 74 (G): N 107.774 107.774 108.461 -0.687 RESID 74 (G): C 175.863 175.863 176.100 -0.237 RESID 74 (G): CA 47.371 47.371 46.611 0.760 RESID 74 (G): H 8.024 8.024 8.194 -0.170 RESID 75 (I): N 124.254 124.254 122.618 1.636 RESID 75 (I): HA 3.050 3.050 3.354 -0.304 RESID 75 (I): C 178.632 178.632 177.180 1.452 RESID 75 (I): CA 65.480 65.480 64.982 0.498 RESID 75 (I): CB 38.040 38.040 37.258 0.782 RESID 75 (I): H 8.212 8.212 7.948 0.264 RESID 76 (K): N 119.953 119.953 120.714 -0.761 RESID 76 (K): HA 3.304 3.304 3.922 -0.618 RESID 76 (K): C 177.897 177.897 178.700 -0.803 RESID 76 (K): CA 59.880 59.880 59.446 0.434 RESID 76 (K): CB 32.340 32.340 32.178 0.162 RESID 77 (D): N 115.846 115.846 116.298 -0.452 RESID 77 (D): HA 4.485 4.485 4.563 -0.078 RESID 77 (D): C 178.849 178.849 177.776 1.073 RESID 77 (D): CA 56.370 56.370 55.780 0.590 RESID 77 (D): CB 41.310 41.310 41.395 -0.085 RESID 78 (S): N 113.177 113.177 113.836 -0.659 RESID 78 (S): HA 4.743 4.743 4.513 0.230 RESID 78 (S): C 174.649 174.649 174.272 0.377 RESID 78 (S): CA 64.730 64.730 58.499 6.231 RESID 78 (S): CB 60.090 60.090 64.501 -4.411 RESID 78 (S): H 8.277 8.277 8.245 0.032 RESID 79 (L): N 121.498 121.498 120.892 0.606 RESID 79 (L): HA 4.834 4.834 4.540 0.294 RESID 79 (L): C 176.270 176.270 178.427 -2.157 RESID 79 (L): CA 54.140 54.140 55.340 -1.200 RESID 79 (L): CB 39.170 39.170 42.903 -3.732 RESID 79 (L): H 7.010 7.010 7.413 -0.403 RESID 80 (G): N 109.713 109.713 107.867 1.846 RESID 80 (G): C 173.710 173.710 173.824 -0.114 RESID 80 (G): CA 46.360 46.360 46.840 -0.480 RESID 80 (G): H 7.500 7.500 8.278 -0.778 RESID 81 (F): N 122.163 122.163 120.104 2.059 RESID 81 (F): HA 5.052 5.052 4.618 0.434 RESID 81 (F): C 174.406 174.406 172.654 1.752 RESID 81 (F): CA 57.290 57.290 57.616 -0.326 RESID 81 (F): CB 40.680 40.680 41.404 -0.724 RESID 81 (F): H 8.005 8.005 7.719 0.286 RESID 82 (Q): N 126.999 126.999 121.966 5.033 RESID 82 (Q): HA 4.886 4.886 4.660 0.226 RESID 82 (Q): C 172.761 172.761 174.204 -1.443 RESID 82 (Q): CA 54.270 54.270 53.742 0.528 RESID 82 (Q): CB 32.570 32.570 30.568 2.002 RESID 82 (Q): H 9.563 9.563 8.287 1.276 RESID 83 (P): HA 4.374 4.374 4.389 -0.015 RESID 83 (P): C 178.201 178.201 176.921 1.280 RESID 83 (P): CA 63.796 63.796 64.153 -0.357 RESID 83 (P): CB 31.883 31.883 31.308 0.575 RESID 84 (N): N 117.556 117.556 115.900 1.656 RESID 84 (N): HA 4.782 4.782 4.547 0.235 RESID 84 (N): C 173.437 173.437 174.511 -1.074 RESID 84 (N): CA 52.580 52.580 53.956 -1.375 RESID 84 (N): CB 39.390 39.390 38.395 0.995 RESID 84 (N): H 8.535 8.535 8.390 0.145 RESID 85 (L): N 125.064 125.064 122.848 2.216 RESID 85 (L): HA 4.041 4.041 4.645 -0.604 RESID 85 (L): C 175.826 175.826 175.458 0.368 RESID 85 (L): CA 55.888 55.888 55.231 0.657 RESID 85 (L): CB 42.451 42.451 43.108 -0.657 RESID 85 (L): H 7.241 7.241 7.660 -0.419 RESID 86 (R): N 129.319 129.319 123.850 5.469 RESID 86 (R): HA 5.776 5.776 5.593 0.183 RESID 86 (R): C 175.521 175.521 175.363 0.158 RESID 86 (R): CA 54.547 54.547 54.644 -0.097 RESID 86 (R): CB 32.947 32.947 33.948 -1.001 RESID 87 (Y): N 118.245 118.245 119.061 -0.816 RESID 87 (Y): HA 6.749 6.749 6.167 0.582 RESID 87 (Y): C 172.904 172.904 173.805 -0.901 RESID 87 (Y): CA 55.258 55.258 56.168 -0.910 RESID 87 (Y): CB 44.978 44.978 41.717 3.261 RESID 87 (Y): H 8.870 8.870 8.502 0.368 RESID 88 (G): N 108.645 108.645 104.973 3.672 RESID 88 (G): C 172.706 172.706 171.896 0.810 RESID 88 (G): CA 43.718 43.718 44.408 -0.691 RESID 88 (G): H 8.960 8.960 8.287 0.673 RESID 89 (V): N 118.644 118.644 121.951 -3.307 RESID 89 (V): HA 5.062 5.062 4.888 0.174 RESID 89 (V): C 173.120 173.120 174.286 -1.166 RESID 89 (V): CA 60.900 60.900 61.092 -0.192 RESID 89 (V): CB 36.482 36.482 35.517 0.965 RESID 89 (V): H 7.542 7.542 8.613 -1.071 RESID 90 (I): N 125.753 125.753 125.728 0.025 RESID 90 (I): HA 3.872 3.872 4.323 -0.451 RESID 90 (I): C 172.415 172.415 174.399 -1.984 RESID 90 (I): CA 60.913 60.913 59.407 1.506 RESID 90 (I): CB 39.908 39.908 40.032 -0.124 RESID 90 (I): H 8.791 8.791 8.844 -0.053 RESID 91 (A): N 130.575 130.575 127.765 2.810 RESID 91 (A): HA 5.085 5.085 5.524 -0.439 RESID 91 (A): C 174.101 174.101 174.813 -0.712 RESID 91 (A): CA 48.820 48.820 49.598 -0.778 RESID 91 (A): CB 22.050 22.050 23.209 -1.159 RESID 91 (A): H 9.323 9.323 9.012 0.311 RESID 92 (L): N 125.621 125.621 121.019 4.602 RESID 92 (L): HA 4.746 4.746 5.251 -0.505 RESID 92 (L): C 178.320 178.320 175.340 2.980 RESID 92 (L): CA 56.910 56.910 53.282 3.628 RESID 92 (L): CB 43.450 43.450 46.298 -2.848 RESID 92 (L): H 8.038 8.038 8.348 -0.310 RESID 93 (G): N 112.841 112.841 109.520 3.321 RESID 93 (G): C 174.247 174.247 171.516 2.731 RESID 93 (G): CA 46.810 46.810 45.855 0.956 RESID 93 (G): H 8.693 8.693 8.314 0.379 RESID 94 (D): N 123.084 123.084 120.625 2.459 RESID 94 (D): HA 5.598 5.598 5.588 0.010 RESID 94 (D): C 176.405 176.405 176.904 -0.499 RESID 94 (D): CA 54.740 54.740 53.043 1.697 RESID 94 (D): CB 43.760 43.760 43.757 0.003 RESID 95 (S): N 126.113 126.113 119.800 6.313 RESID 95 (S): HA 3.913 3.913 4.150 -0.237 RESID 95 (S): C 175.379 175.379 175.275 0.104 RESID 95 (S): CA 60.450 60.450 60.174 0.276 RESID 95 (S): CB 61.450 61.450 63.158 -1.708 RESID 95 (S): H 9.350 9.350 9.216 0.134 RESID 96 (S): N 120.350 120.350 115.107 5.243 RESID 96 (S): HA 4.095 4.095 4.202 -0.107 RESID 96 (S): C 174.154 174.154 173.887 0.267 RESID 96 (S): CA 60.532 60.532 60.198 0.334 RESID 96 (S): CB 62.714 62.714 63.094 -0.381 RESID 96 (S): H 9.232 9.232 8.458 0.774 RESID 97 (Y): N 121.261 121.261 117.824 3.437 RESID 97 (Y): HA 4.317 4.317 4.605 -0.288 RESID 97 (Y): C 175.741 175.741 175.898 -0.157 RESID 97 (Y): CA 57.308 57.308 56.879 0.429 RESID 97 (Y): CB 38.578 38.578 40.385 -1.807 RESID 97 (Y): H 7.867 7.867 7.575 0.292 RESID 98 (V): N 119.295 119.295 121.327 -2.032 RESID 98 (V): HA 3.880 3.880 3.898 -0.018 RESID 98 (V): C 177.551 177.551 177.024 0.527 RESID 98 (V): CA 65.000 65.000 64.549 0.451 RESID 98 (V): CB 31.975 31.975 31.689 0.286 RESID 98 (V): H 8.287 8.287 8.403 -0.116 RESID 99 (N): N 118.985 118.985 119.182 -0.197 RESID 99 (N): HA 5.057 5.057 4.745 0.312 RESID 99 (N): C 177.463 177.463 174.122 3.341 RESID 99 (N): CA 52.526 52.526 52.705 -0.179 RESID 99 (N): CB 37.406 37.406 37.082 0.324 RESID 99 (N): H 8.312 8.312 8.358 -0.046 RESID 100 (F): N 127.036 127.036 122.787 4.249 RESID 100 (F): HA 5.103 5.103 4.378 0.725 RESID 100 (F): C 175.806 175.806 175.799 0.007 RESID 100 (F): CA 57.180 57.180 59.073 -1.893 RESID 100 (F): CB 39.179 39.179 39.186 -0.007 RESID 100 (F): H 8.144 8.144 7.874 0.270 RESID 101 (C): N 120.536 120.536 124.194 -3.658 RESID 101 (C): HA 3.505 3.505 3.716 -0.211 RESID 101 (C): C 175.061 175.061 175.722 -0.661 RESID 101 (C): CA 63.460 63.460 60.035 3.425 RESID 101 (C): CB 25.123 25.123 25.497 -0.374 RESID 101 (C): H 9.459 9.459 8.906 0.553 RESID 102 (N): N 115.763 115.763 119.161 -3.398 RESID 102 (N): HA 4.222 4.222 4.368 -0.146 RESID 102 (N): C 177.024 177.024 176.784 0.240 RESID 102 (N): CA 56.919 56.919 56.413 0.506 RESID 102 (N): CB 39.207 39.207 38.752 0.455 RESID 102 (N): H 7.188 7.188 8.215 -1.027 RESID 103 (G): N 109.259 109.259 106.712 2.547 RESID 103 (G): C 174.936 174.936 175.700 -0.764 RESID 103 (G): CA 46.868 46.868 46.928 -0.060 RESID 103 (G): H 9.310 9.310 8.222 1.089 RESID 104 (G): N 107.133 107.133 109.370 -2.237 RESID 104 (G): C 174.918 174.918 176.034 -1.116 RESID 104 (G): CA 47.125 47.125 45.950 1.175 RESID 104 (G): H 6.864 6.864 7.700 -0.836 RESID 105 (K): N 120.477 120.477 123.325 -2.848 RESID 105 (K): HA 3.909 3.909 4.129 -0.220 RESID 105 (K): C 179.483 179.483 179.269 0.214 RESID 105 (K): CA 60.559 60.559 59.603 0.956 RESID 105 (K): CB 32.086 32.086 32.293 -0.207 RESID 106 (Q): N 119.776 119.776 118.780 0.996 RESID 106 (Q): HA 4.176 4.176 4.084 0.092 RESID 106 (Q): C 179.395 179.395 178.599 0.796 RESID 106 (Q): CA 59.116 59.116 58.953 0.163 RESID 106 (Q): CB 29.337 29.337 28.607 0.730 RESID 106 (Q): H 8.516 8.516 8.335 0.181 RESID 107 (F): N 123.271 123.271 119.746 3.525 RESID 107 (F): HA 4.212 4.212 4.340 -0.128 RESID 107 (F): C 178.316 178.316 177.280 1.036 RESID 107 (F): CA 62.570 62.570 60.970 1.600 RESID 107 (F): CB 39.919 39.919 39.255 0.664 RESID 107 (F): H 7.746 7.746 7.601 0.145 RESID 108 (D): N 117.940 117.940 119.954 -2.014 RESID 108 (D): HA 4.377 4.377 4.443 -0.066 RESID 108 (D): C 177.416 177.416 178.283 -0.867 RESID 108 (D): CA 58.469 58.469 57.402 1.067 RESID 108 (D): CB 44.090 44.090 41.184 2.906 RESID 109 (A): N 118.985 118.985 122.431 -3.446 RESID 109 (A): HA 4.060 4.060 4.015 0.045 RESID 109 (A): C 180.599 180.599 179.168 1.431 RESID 109 (A): CA 55.118 55.118 55.157 -0.039 RESID 109 (A): CB 18.137 18.137 18.632 -0.495 RESID 109 (A): H 8.290 8.290 8.286 0.004 RESID 110 (L): N 120.842 120.842 117.278 3.564 RESID 110 (L): HA 4.086 4.086 3.743 0.343 RESID 110 (L): C 177.909 177.909 176.996 0.913 RESID 110 (L): CA 57.797 57.797 57.057 0.740 RESID 110 (L): CB 41.679 41.679 41.441 0.238 RESID 110 (L): H 7.749 7.749 7.528 0.221 RESID 111 (L): N 117.658 117.658 114.766 2.892 RESID 111 (L): HA 3.713 3.713 4.103 -0.390 RESID 111 (L): C 179.924 179.924 178.634 1.290 RESID 111 (L): CA 58.212 58.212 55.968 2.244 RESID 111 (L): CB 38.962 38.962 41.817 -2.855 RESID 111 (L): H 7.737 7.737 7.293 0.444 RESID 112 (Q): N 119.073 119.073 120.022 -0.949 RESID 112 (Q): HA 4.142 4.142 4.136 0.006 RESID 112 (Q): C 181.257 181.257 178.946 2.311 RESID 112 (Q): CA 58.985 58.985 58.776 0.209 RESID 112 (Q): CB 29.368 29.368 28.444 0.924 RESID 112 (Q): H 8.462 8.462 7.913 0.549 RESID 113 (E): N 123.470 123.470 119.579 3.891 RESID 113 (E): HA 4.193 4.193 4.042 0.151 RESID 113 (E): C 178.068 178.068 177.510 0.558 RESID 113 (E): CA 59.243 59.243 58.805 0.438 RESID 113 (E): CB 29.288 29.288 29.519 -0.231 RESID 114 (Q): N 117.862 117.862 116.292 1.570 RESID 114 (Q): HA 4.599 4.599 4.797 -0.198 RESID 114 (Q): C 174.545 174.545 174.945 -0.400 RESID 114 (Q): CA 56.487 56.487 54.532 1.955 RESID 114 (Q): CB 25.764 25.764 29.792 -4.028 RESID 114 (Q): H 7.510 7.510 7.527 -0.017 RESID 115 (S): N 109.754 109.754 114.101 -4.347 RESID 115 (S): HA 4.193 4.193 4.097 0.096 RESID 115 (S): C 172.384 172.384 173.918 -1.534 RESID 115 (S): CA 60.405 60.405 59.570 0.835 RESID 115 (S): CB 61.365 61.365 62.559 -1.194 RESID 115 (S): H 7.942 7.942 7.846 0.096 RESID 116 (A): N 121.647 121.647 123.028 -1.381 RESID 116 (A): HA 4.803 4.803 4.400 0.403 RESID 116 (A): C 176.827 176.827 177.123 -0.296 RESID 116 (A): CA 51.772 51.772 52.701 -0.929 RESID 116 (A): CB 21.370 21.370 19.662 1.708 RESID 116 (A): H 7.798 7.798 7.605 0.193 RESID 117 (Q): N 118.679 118.679 120.998 -2.319 RESID 117 (Q): HA 4.611 4.611 4.546 0.065 RESID 117 (Q): C 173.863 173.863 175.101 -1.238 RESID 117 (Q): CA 54.672 54.672 54.464 0.208 RESID 117 (Q): CB 30.843 30.843 30.233 0.610 RESID 117 (Q): H 8.591 8.591 8.566 0.025 RESID 118 (R): N 128.711 128.711 126.775 1.936 RESID 118 (R): HA 3.359 3.359 3.801 -0.442 RESID 118 (R): C 176.859 176.859 177.173 -0.314 RESID 118 (R): CA 56.149 56.149 56.098 0.051 RESID 118 (R): CB 30.320 30.320 30.381 -0.061 RESID 119 (V): N 132.609 132.609 127.316 5.293 RESID 119 (V): HA 4.128 4.128 4.081 0.047 RESID 119 (V): C 176.801 176.801 174.153 2.648 RESID 119 (V): CA 62.278 62.278 61.830 0.448 RESID 119 (V): CB 32.689 32.689 29.854 2.835 RESID 119 (V): H 9.568 9.568 8.660 0.908 RESID 120 (G): N 116.879 116.879 106.172 10.707 RESID 120 (G): C 172.806 172.806 172.215 0.591 RESID 120 (G): CA 44.087 44.087 44.976 -0.889 RESID 120 (G): H 8.771 8.771 7.479 1.292 RESID 121 (E): N 119.353 119.353 119.550 -0.197 RESID 121 (E): HA 4.671 4.671 4.856 -0.185 RESID 121 (E): C 177.354 177.354 176.594 0.760 RESID 121 (E): CA 54.568 54.568 55.118 -0.550 RESID 121 (E): CB 31.658 31.658 32.770 -1.112 RESID 122 (M): N 123.600 123.600 120.588 3.012 RESID 122 (M): HA 4.469 4.469 5.082 -0.613 RESID 122 (M): C 175.555 175.555 176.734 -1.179 RESID 122 (M): CA 56.925 56.925 56.673 0.252 RESID 122 (M): CB 34.256 34.256 33.933 0.323 RESID 122 (M): H 8.917 8.917 8.635 0.282 RESID 123 (L): N 130.351 130.351 123.679 6.672 RESID 123 (L): HA 4.348 4.348 4.747 -0.399 RESID 123 (L): C 173.492 173.492 174.175 -0.683 RESID 123 (L): CA 53.800 53.800 53.535 0.265 RESID 123 (L): CB 41.185 41.185 44.839 -3.654 RESID 123 (L): H 7.667 7.667 8.098 -0.431 RESID 124 (L): N 127.925 127.925 127.131 0.794 RESID 124 (L): HA 5.059 5.059 4.700 0.359 RESID 124 (L): C 176.395 176.395 176.346 0.049 RESID 124 (L): CA 54.190 54.190 53.585 0.605 RESID 124 (L): CB 41.240 41.240 41.959 -0.719 RESID 124 (L): H 8.385 8.385 8.473 -0.088 RESID 125 (I): N 125.353 125.353 124.302 1.051 RESID 125 (I): HA 4.168 4.168 4.076 0.092 RESID 125 (I): C 173.620 173.620 174.514 -0.894 RESID 125 (I): CA 61.563 61.563 61.278 0.285 RESID 125 (I): CB 39.350 39.350 39.450 -0.100 RESID 125 (I): H 8.991 8.991 8.677 0.314 RESID 126 (D): N 126.912 126.912 126.733 0.179 RESID 126 (D): HA 5.057 5.057 5.399 -0.342 RESID 126 (D): C 177.281 177.281 176.348 0.933 RESID 126 (D): CA 51.650 51.650 52.442 -0.792 RESID 126 (D): CB 42.040 42.040 42.548 -0.508 RESID 127 (A): N 131.253 131.253 130.110 1.143 RESID 127 (A): HA 4.319 4.319 4.475 -0.156 RESID 127 (A): C 178.727 178.727 178.026 0.701 RESID 127 (A): CA 54.820 54.820 54.050 0.770 RESID 127 (A): CB 19.130 19.130 18.943 0.187 RESID 127 (A): H 10.021 10.021 8.874 1.147 RESID 128 (S): N 111.765 111.765 111.454 0.311 RESID 128 (S): HA 4.208 4.208 4.376 -0.168 RESID 128 (S): C 174.873 174.873 174.785 0.088 RESID 128 (S): CA 62.010 62.010 60.090 1.920 RESID 128 (S): CB 63.330 63.330 63.956 -0.626 RESID 128 (S): H 8.402 8.402 8.362 0.040 RESID 129 (E): N 119.983 119.983 120.542 -0.559 RESID 129 (E): HA 4.474 4.474 4.486 -0.012 RESID 129 (E): C 176.030 176.030 175.644 0.386 RESID 129 (E): CA 56.407 56.407 56.617 -0.210 RESID 129 (E): CB 32.430 32.430 31.925 0.505 RESID 130 (N): N 116.806 116.806 118.587 -1.781 RESID 130 (N): HA 5.245 5.245 5.152 0.093 RESID 130 (N): C 171.685 171.685 173.760 -2.075 RESID 130 (N): CA 51.020 51.020 50.471 0.549 RESID 130 (N): CB 40.180 40.180 39.841 0.339 RESID 130 (N): H 8.440 8.440 8.166 0.274 RESID 131 (P): HA 4.564 4.564 4.488 0.076 RESID 131 (P): C 176.382 176.382 176.238 0.144 RESID 131 (P): CA 63.853 63.853 63.280 0.573 RESID 131 (P): CB 32.247 32.247 32.178 0.069 RESID 132 (E): N 120.155 120.155 119.862 0.293 RESID 132 (E): HA 5.107 5.107 4.769 0.338 RESID 132 (E): C 174.629 174.629 174.941 -0.312 RESID 132 (E): CA 53.055 53.055 53.528 -0.473 RESID 132 (E): CB 29.318 29.318 30.369 -1.051 RESID 133 (P): HA 4.000 4.000 4.264 -0.264 RESID 133 (P): C 177.798 177.798 178.018 -0.220 RESID 133 (P): CA 65.684 65.684 64.838 0.846 RESID 133 (P): CB 31.833 31.833 32.000 -0.167 RESID 134 (E): N 123.048 123.048 118.636 4.412 RESID 134 (E): HA 5.300 5.300 4.070 1.230 RESID 134 (E): C 178.429 178.429 178.386 0.043 RESID 134 (E): CA 57.494 57.494 59.058 -1.564 RESID 134 (E): CB 26.760 26.760 27.838 -1.078 RESID 135 (T): N 113.971 113.971 110.442 3.529 RESID 135 (T): HA 4.176 4.176 4.205 -0.029 RESID 135 (T): C 176.490 176.490 176.196 0.294 RESID 135 (T): CA 64.979 64.979 64.516 0.463 RESID 135 (T): CB 69.064 69.064 68.525 0.539 RESID 135 (T): H 8.025 8.025 8.040 -0.015 RESID 136 (E): N 119.297 119.297 120.234 -0.937 RESID 136 (E): HA 4.600 4.600 4.566 0.034 RESID 136 (E): C 178.528 178.528 176.396 2.132 RESID 136 (E): CA 56.407 56.407 56.590 -0.183 RESID 136 (E): CB 32.221 32.221 30.988 1.233 RESID 137 (S): N 117.339 117.339 113.904 3.435 RESID 137 (S): HA 4.019 4.019 4.638 -0.619 RESID 137 (S): C 175.727 175.727 175.608 0.119 RESID 137 (S): CA 62.337 62.337 59.494 2.843 RESID 137 (S): CB 61.527 61.527 65.645 -4.118 RESID 137 (S): H 8.905 8.905 8.105 0.800 RESID 138 (N): N 124.278 124.278 122.798 1.480 RESID 138 (N): HA 4.621 4.621 4.587 0.034 RESID 138 (N): C 175.787 175.787 174.784 1.003 RESID 138 (N): CA 57.690 57.690 57.757 -0.067 RESID 138 (N): CB 34.196 34.196 37.206 -3.010 RESID 138 (N): H 8.481 8.481 8.775 -0.294 RESID 139 (P): HA 4.469 4.469 4.495 -0.027 RESID 139 (P): C 180.133 180.133 178.608 1.525 RESID 139 (P): CA 65.698 65.698 64.875 0.823 RESID 139 (P): CB 30.591 30.591 31.487 -0.896 RESID 140 (W): N 120.294 120.294 120.928 -0.634 RESID 140 (W): HA 4.341 4.341 3.991 0.350 RESID 140 (W): C 179.336 179.336 177.738 1.598 RESID 140 (W): CA 62.303 62.303 60.751 1.552 RESID 140 (W): CB 30.884 30.884 29.305 1.579 RESID 140 (W): H 7.067 7.067 7.975 -0.908 RESID 141 (V): N 123.735 123.735 117.784 5.951 RESID 141 (V): HA 3.763 3.763 3.560 0.203 RESID 141 (V): C 177.493 177.493 178.386 -0.893 RESID 141 (V): CA 66.720 66.720 66.261 0.459 RESID 141 (V): CB 31.420 31.420 30.656 0.764 RESID 141 (V): H 9.699 9.699 8.710 0.989 RESID 142 (E): N 120.710 120.710 119.383 1.327 RESID 142 (E): HA 3.752 3.752 4.003 -0.251 RESID 142 (E): C 178.906 178.906 178.246 0.660 RESID 142 (E): CA 59.516 59.516 59.708 -0.192 RESID 142 (E): CB 29.579 29.579 29.708 -0.129 RESID 143 (Q): N 115.452 115.452 116.390 -0.938 RESID 143 (Q): HA 4.333 4.333 4.283 0.050 RESID 143 (Q): C 177.691 177.691 177.592 0.099 RESID 143 (Q): CA 59.232 59.232 57.011 2.221 RESID 143 (Q): CB 28.564 28.564 28.997 -0.433 RESID 144 (W): N 127.610 127.610 124.166 3.444 RESID 144 (W): HA 3.355 3.355 4.169 -0.814 RESID 144 (W): C 178.191 178.191 178.130 0.061 RESID 144 (W): CA 62.853 62.853 60.685 2.168 RESID 144 (W): CB 28.564 28.564 28.880 -0.316 RESID 144 (W): H 9.263 9.263 8.192 1.071 RESID 145 (G): N 129.700 129.700 103.508 26.192 RESID 145 (G): C 177.335 177.335 175.092 2.243 RESID 145 (G): CA 46.801 46.801 47.391 -0.590 RESID 145 (G): H 8.841 8.841 8.815 0.026 RESID 146 (T): N 111.360 111.360 112.086 -0.726 RESID 146 (T): HA 4.329 4.329 4.412 -0.083 RESID 146 (T): C 175.550 175.550 174.995 0.555 RESID 146 (T): CA 63.380 63.380 62.412 0.968 RESID 146 (T): CB 69.764 69.764 69.644 0.120 RESID 146 (T): H 7.543 7.543 7.627 -0.084 RESID 147 (L): N 121.255 121.255 121.077 0.178 RESID 147 (L): HA 4.070 4.070 4.188 -0.118 RESID 147 (L): C 177.137 177.137 177.331 -0.194 RESID 147 (L): CA 54.603 54.603 55.754 -1.151 RESID 147 (L): CB 41.165 41.165 42.320 -1.155 RESID 147 (L): H 7.471 7.471 7.300 0.171 RESID 148 (L): N 117.751 117.751 119.678 -1.927 RESID 148 (L): HA 3.726 3.726 3.885 -0.159 RESID 148 (L): C 175.594 175.594 176.824 -1.230 RESID 148 (L): CA 53.829 53.829 55.147 -1.318 RESID 148 (L): CB 39.700 39.700 41.313 -1.613 RESID 148 (L): H 6.483 6.483 7.314 -0.831 N HA C CA CB H RESID 3 (E): 3.989 -0.002 -0.661 0.692 0.148 ----- RESID 4 (I): -2.473 0.271 -0.057 1.794 4.630 -0.245 RESID 5 (G): 6.242 ----- -0.868 0.623 ----- 0.529 RESID 6 (I): 1.944 0.535 -0.427 0.253 -0.175 0.480 RESID 7 (F): 1.071 -0.437 -0.452 1.668 0.909 0.055 RESID 8 (V): 2.699 -0.281 0.430 2.084 -1.213 -0.892 RESID 9 (G): 4.773 ----- -1.216 0.443 ----- 1.043 RESID 10 (T): -0.178 0.550 -2.393 -0.636 0.696 -0.669 RESID 11 (M): 10.217 0.064 1.776 0.105 0.022 2.331 RESID 12 (Y): 3.429 0.256 0.213 -1.839 -1.660 0.879 RESID 13 (G): 2.898 ----- 1.593 0.871 ----- 0.140 RESID 14 (N): 10.076 -0.055 1.877 2.343 -0.089 2.450 RESID 15 (S): 4.563 -0.409 -0.172 2.011 0.813 3.325 RESID 16 (L): -5.432 -0.036 -1.124 -0.090 0.198 -1.244 RESID 17 (L): 2.611 0.247 0.862 0.690 -0.849 -0.368 RESID 18 (V): 1.331 -0.303 0.880 1.328 -0.198 0.432 RESID 19 (A): 0.103 -0.076 -0.887 0.148 2.482 0.592 RESID 20 (E): 0.967 0.165 1.731 0.179 -0.385 ----- RESID 21 (E): 3.152 -0.009 0.602 0.204 -0.157 ----- RESID 22 (A): -0.098 0.099 -0.368 -0.852 -0.111 -0.042 RESID 23 (E): 1.202 -0.475 -0.255 0.877 -0.697 ----- RESID 24 (A): 0.228 -0.007 1.246 0.346 -0.173 -0.092 RESID 25 (I): 2.454 0.049 0.179 -0.876 1.119 -0.659 RESID 26 (L): -0.232 0.031 0.597 -0.135 -0.698 0.396 RESID 27 (T): 2.575 0.405 2.435 -0.639 -0.302 0.764 RESID 28 (A): 4.710 0.074 0.200 0.537 -0.756 -0.307 RESID 29 (Q): -1.885 0.003 -0.514 -0.243 -0.188 -0.769 RESID 30 (G): 2.792 ----- 0.462 -0.149 ----- 0.082 RESID 31 (H): -0.876 0.296 0.634 -0.904 1.439 -0.457 RESID 32 (K): 0.031 0.353 0.046 -1.663 -0.527 ----- RESID 33 (A): 2.380 0.379 -0.584 -1.072 -0.119 0.338 RESID 34 (T): -0.671 -0.272 -1.632 0.282 0.778 -0.619 RESID 35 (V): 1.078 -0.111 0.088 0.840 -0.137 -0.335 RESID 36 (F): 1.765 -0.283 -0.932 0.709 1.236 0.261 RESID 37 (E): 2.266 0.351 -0.169 -2.859 1.440 ----- RESID 38 (D): 3.400 -0.082 0.050 3.403 -0.981 ----- RESID 39 (P): ----- -0.165 0.352 0.211 0.472 ----- RESID 40 (E): 1.110 -0.115 0.174 0.126 -0.028 ----- RESID 41 (L): 0.351 -0.021 0.547 0.112 -0.531 0.726 RESID 42 (S): -3.470 -0.172 0.506 0.075 -2.288 -0.498 RESID 43 (D): -0.225 -0.033 -0.415 0.782 2.202 ----- RESID 44 (W): -2.257 -0.505 -0.855 1.143 -0.131 -0.259 RESID 45 (L): -7.341 0.064 0.098 -0.655 -0.489 -1.019 RESID 46 (P): ----- 0.074 -1.065 0.634 0.368 ----- RESID 47 (Y): -3.753 -0.305 -1.508 0.308 0.561 0.016 RESID 48 (Q): -0.725 -0.360 -1.953 1.696 2.706 -0.440 RESID 49 (D): -2.389 -0.043 0.767 -2.475 -0.923 ----- RESID 50 (K): 6.471 0.132 -1.276 -1.081 -1.749 ----- RESID 51 (Y): 3.272 0.309 0.714 -0.257 0.442 -0.267 RESID 52 (V): -2.729 0.270 0.351 -0.972 0.186 -0.349 RESID 53 (L): 4.343 -0.661 0.720 -1.578 -0.754 0.217 RESID 54 (V): 7.837 -0.636 0.333 1.499 -3.002 0.218 RESID 55 (V): 2.401 0.088 0.780 -0.344 -1.185 -0.224 RESID 56 (T): -7.820 1.110 -0.907 -2.552 -1.905 0.164 RESID 57 (S): 8.872 0.431 0.287 -1.086 -1.048 -0.696 RESID 58 (T): -7.104 -0.741 -0.908 1.607 0.195 -1.946 RESID 59 (T): 10.005 -1.119 -2.255 -2.236 -1.231 0.130 RESID 60 (G): -1.793 ----- 0.551 1.007 ----- -0.362 RESID 61 (Q): 5.830 0.653 0.781 -0.741 -0.530 0.961 RESID 62 (G): 3.987 ----- -0.219 1.328 ----- 0.131 RESID 63 (D): 0.708 -0.289 0.891 1.749 -0.841 ----- RESID 64 (L): -1.003 -0.266 -1.626 -0.409 0.073 -0.197 RESID 65 (P): ----- -0.298 -0.433 0.110 -0.013 ----- RESID 66 (D): -1.232 -0.156 0.301 0.956 -0.269 ----- RESID 67 (S): -2.475 -0.028 0.611 -0.650 0.803 0.209 RESID 68 (I): 2.000 0.702 -0.926 0.274 4.275 -0.221 RESID 69 (V): 3.348 -0.083 -0.230 -0.139 0.682 -0.137 RESID 70 (P): ----- -0.165 3.808 1.701 -0.097 ----- RESID 71 (L): -0.391 -0.516 -1.241 101.056 -1.271 0.127 RESID 72 (F): -0.954 -0.509 -0.930 -0.377 0.651 -0.851 RESID 73 (Q): -0.722 -0.472 -0.788 -0.424 0.607 0.550 RESID 74 (G): -0.687 ----- -0.237 0.760 ----- -0.170 RESID 75 (I): 1.636 -0.304 1.452 0.498 0.782 0.264 RESID 76 (K): -0.761 -0.618 -0.803 0.434 0.162 ----- RESID 77 (D): -0.452 -0.078 1.073 0.590 -0.085 ----- RESID 78 (S): -0.659 0.230 0.377 6.231 -4.411 0.032 RESID 79 (L): 0.606 0.294 -2.157 -1.200 -3.732 -0.403 RESID 80 (G): 1.846 ----- -0.114 -0.480 ----- -0.778 RESID 81 (F): 2.059 0.434 1.752 -0.326 -0.724 0.286 RESID 82 (Q): 5.033 0.226 -1.443 0.528 2.002 1.276 RESID 83 (P): ----- -0.015 1.280 -0.357 0.575 ----- RESID 84 (N): 1.656 0.235 -1.074 -1.375 0.995 0.145 RESID 85 (L): 2.216 -0.604 0.368 0.657 -0.657 -0.419 RESID 86 (R): 5.469 0.183 0.158 -0.097 -1.001 ----- RESID 87 (Y): -0.816 0.582 -0.901 -0.910 3.261 0.368 RESID 88 (G): 3.672 ----- 0.810 -0.691 ----- 0.673 RESID 89 (V): -3.307 0.174 -1.166 -0.192 0.965 -1.071 RESID 90 (I): 0.025 -0.451 -1.984 1.506 -0.124 -0.053 RESID 91 (A): 2.810 -0.439 -0.712 -0.778 -1.159 0.311 RESID 92 (L): 4.602 -0.505 2.980 3.628 -2.848 -0.310 RESID 93 (G): 3.321 ----- 2.731 0.956 ----- 0.379 RESID 94 (D): 2.459 0.010 -0.499 1.697 0.003 ----- RESID 95 (S): 6.313 -0.237 0.104 0.276 -1.708 0.134 RESID 96 (S): 5.243 -0.107 0.267 0.334 -0.381 0.774 RESID 97 (Y): 3.437 -0.288 -0.157 0.429 -1.807 0.292 RESID 98 (V): -2.032 -0.018 0.527 0.451 0.286 -0.116 RESID 99 (N): -0.197 0.312 3.341 -0.179 0.324 -0.046 RESID 100 (F): 4.249 0.725 0.007 -1.893 -0.007 0.270 RESID 101 (C): -3.658 -0.211 -0.661 3.425 -0.374 0.553 RESID 102 (N): -3.398 -0.146 0.240 0.506 0.455 -1.027 RESID 103 (G): 2.547 ----- -0.764 -0.060 ----- 1.089 RESID 104 (G): -2.237 ----- -1.116 1.175 ----- -0.836 RESID 105 (K): -2.848 -0.220 0.214 0.956 -0.207 ----- RESID 106 (Q): 0.996 0.092 0.796 0.163 0.730 0.181 RESID 107 (F): 3.525 -0.128 1.036 1.600 0.664 0.145 RESID 108 (D): -2.014 -0.066 -0.867 1.067 2.906 ----- RESID 109 (A): -3.446 0.045 1.431 -0.039 -0.495 0.004 RESID 110 (L): 3.564 0.343 0.913 0.740 0.238 0.221 RESID 111 (L): 2.892 -0.390 1.290 2.244 -2.855 0.444 RESID 112 (Q): -0.949 0.006 2.311 0.209 0.924 0.549 RESID 113 (E): 3.891 0.151 0.558 0.438 -0.231 ----- RESID 114 (Q): 1.570 -0.198 -0.400 1.955 -4.028 -0.017 RESID 115 (S): -4.347 0.096 -1.534 0.835 -1.194 0.096 RESID 116 (A): -1.381 0.403 -0.296 -0.929 1.708 0.193 RESID 117 (Q): -2.319 0.065 -1.238 0.208 0.610 0.025 RESID 118 (R): 1.936 -0.442 -0.314 0.051 -0.061 ----- RESID 119 (V): 5.293 0.047 2.648 0.448 2.835 0.908 RESID 120 (G): 10.707 ----- 0.591 -0.889 ----- 1.292 RESID 121 (E): -0.197 -0.185 0.760 -0.550 -1.112 ----- RESID 122 (M): 3.012 -0.613 -1.179 0.252 0.323 0.282 RESID 123 (L): 6.672 -0.399 -0.683 0.265 -3.654 -0.431 RESID 124 (L): 0.794 0.359 0.049 0.605 -0.719 -0.088 RESID 125 (I): 1.051 0.092 -0.894 0.285 -0.100 0.314 RESID 126 (D): 0.179 -0.342 0.933 -0.792 -0.508 ----- RESID 127 (A): 1.143 -0.156 0.701 0.770 0.187 1.147 RESID 128 (S): 0.311 -0.168 0.088 1.920 -0.626 0.040 RESID 129 (E): -0.559 -0.012 0.386 -0.210 0.505 ----- RESID 130 (N): -1.781 0.093 -2.075 0.549 0.339 0.274 RESID 131 (P): ----- 0.076 0.144 0.573 0.069 ----- RESID 132 (E): 0.293 0.338 -0.312 -0.473 -1.051 ----- RESID 133 (P): ----- -0.264 -0.220 0.846 -0.167 ----- RESID 134 (E): 4.412 1.230 0.043 -1.564 -1.078 ----- RESID 135 (T): 3.529 -0.029 0.294 0.463 0.539 -0.015 RESID 136 (E): -0.937 0.034 2.132 -0.183 1.233 ----- RESID 137 (S): 3.435 -0.619 0.119 2.843 -4.118 0.800 RESID 138 (N): 1.480 0.034 1.003 -0.067 -3.010 -0.294 RESID 139 (P): ----- -0.027 1.525 0.823 -0.896 ----- RESID 140 (W): -0.634 0.350 1.598 1.552 1.579 -0.908 RESID 141 (V): 5.951 0.203 -0.893 0.459 0.764 0.989 RESID 142 (E): 1.327 -0.251 0.660 -0.192 -0.129 ----- RESID 143 (Q): -0.938 0.050 0.099 2.221 -0.433 ----- RESID 144 (W): 3.444 -0.814 0.061 2.168 -0.316 1.071 RESID 145 (G): 26.192 ----- 2.243 -0.590 ----- 0.026 RESID 146 (T): -0.726 -0.083 0.555 0.968 0.120 -0.084 RESID 147 (L): 0.178 -0.118 -0.194 -1.151 -1.155 0.171 RESID 148 (L): -1.927 -0.159 -1.230 -1.318 -1.613 -0.831 DATA CS_STAT_INFO N RMS: 4.220 ppm Count: 138 Average Difference: -1.457 +/- 3.975 ppm DATA CS_STAT_INFO HA RMS: 0.427 ppm Count: 161 Average Difference: 0.018 +/- 0.428 ppm DATA CS_STAT_INFO C RMS: 1.139 ppm Count: 147 Average Difference: -0.090 +/- 1.139 ppm DATA CS_STAT_INFO CA RMS: 8.432 ppm Count: 147 Average Difference: -1.000 +/- 8.401 ppm DATA CS_STAT_INFO CB RMS: 1.459 ppm Count: 133 Average Difference: 0.166 +/- 1.455 ppm DATA CS_STAT_INFO HN RMS: 0.732 ppm Count: 109 Average Difference: -0.106 +/- 0.727 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.257 4.257 4.975 -0.718 RESID 2 (A): C 173.331 173.331 175.125 -1.794 RESID 2 (A): CA 51.641 51.641 50.637 1.004 RESID 2 (A): CB 20.315 20.315 22.153 -1.838 RESID 3 (E): N 122.603 122.603 118.042 4.561 RESID 3 (E): HA 5.295 5.295 5.309 -0.014 RESID 3 (E): C 174.634 174.634 175.230 -0.596 RESID 3 (E): CA 55.952 55.952 55.337 0.615 RESID 3 (E): CB 31.825 31.825 32.178 -0.353 RESID 4 (I): N 121.108 121.108 123.532 -2.424 RESID 4 (I): HA 5.092 5.092 4.973 0.119 RESID 4 (I): C 175.485 175.485 175.786 -0.301 RESID 4 (I): CA 59.930 59.930 58.060 1.870 RESID 4 (I): CB 43.739 43.739 39.146 4.593 RESID 4 (I): H 8.850 8.850 9.065 -0.215 RESID 5 (G): N 120.022 120.022 113.793 6.229 RESID 5 (G): C 171.252 171.252 172.341 -1.089 RESID 5 (G): CA 43.910 43.910 43.499 0.411 RESID 5 (G): H 8.366 8.366 8.086 0.280 RESID 6 (I): N 127.376 127.376 125.491 1.885 RESID 6 (I): HA 5.249 5.249 4.741 0.508 RESID 6 (I): C 173.960 173.960 174.568 -0.608 RESID 6 (I): CA 60.061 60.061 59.913 0.148 RESID 6 (I): CB 38.103 38.103 38.128 -0.025 RESID 6 (I): H 9.039 9.039 8.629 0.410 RESID 7 (F): N 127.723 127.723 126.858 0.865 RESID 7 (F): HA 4.728 4.728 5.107 -0.379 RESID 7 (F): C 174.461 174.461 175.058 -0.597 RESID 7 (F): CA 58.422 58.422 57.153 1.269 RESID 7 (F): CB 42.067 42.067 40.856 1.211 RESID 7 (F): H 8.921 8.921 8.943 -0.022 RESID 8 (V): N 122.014 122.014 120.320 1.694 RESID 8 (V): HA 4.867 4.867 5.103 -0.236 RESID 8 (V): C 175.511 175.511 175.329 0.182 RESID 8 (V): CA 62.310 62.310 60.526 1.784 RESID 8 (V): CB 34.160 34.160 34.772 -0.612 RESID 8 (V): H 7.255 7.255 8.390 -1.135 RESID 9 (G): N 117.003 117.003 113.676 3.327 RESID 9 (G): C 171.067 171.067 172.215 -1.148 RESID 9 (G): CA 44.730 44.730 44.214 0.516 RESID 9 (G): H 9.405 9.405 8.819 0.586 RESID 10 (T): N 117.936 117.936 118.668 -0.732 RESID 10 (T): HA 5.116 5.116 5.058 0.058 RESID 10 (T): C 171.636 171.636 173.995 -2.359 RESID 10 (T): CA 59.660 59.660 59.218 0.442 RESID 10 (T): CB 71.876 71.876 71.460 0.416 RESID 10 (T): H 7.467 7.467 8.111 -0.644 RESID 11 (M): N 130.850 130.850 122.873 7.977 RESID 11 (M): HA 4.596 4.596 4.718 -0.122 RESID 11 (M): C 177.484 177.484 175.584 1.900 RESID 11 (M): CA 55.740 55.740 55.491 0.249 RESID 11 (M): CB 32.470 32.470 33.179 -0.709 RESID 11 (M): H 11.078 11.078 9.108 1.970 RESID 12 (Y): N 119.681 119.681 118.130 1.551 RESID 12 (Y): HA 4.936 4.936 4.660 0.276 RESID 12 (Y): C 176.883 176.883 176.974 -0.091 RESID 12 (Y): CA 56.400 56.400 58.880 -2.480 RESID 12 (Y): CB 38.390 38.390 40.453 -2.063 RESID 12 (Y): H 8.626 8.626 7.944 0.682 RESID 13 (G): N 110.685 110.685 106.718 3.967 RESID 13 (G): C 176.800 176.800 175.112 1.688 RESID 13 (G): CA 46.048 46.048 45.143 0.905 RESID 13 (G): H 8.392 8.392 8.162 0.230 RESID 14 (N): N 130.657 130.657 120.370 10.287 RESID 14 (N): HA 4.432 4.432 4.456 -0.024 RESID 14 (N): C 178.769 178.769 176.792 1.977 RESID 14 (N): CA 58.504 58.504 56.320 2.184 RESID 14 (N): CB 38.367 38.367 38.519 -0.152 RESID 14 (N): H 11.051 11.051 8.725 2.326 RESID 15 (S): N 119.853 119.853 114.927 4.926 RESID 15 (S): HA 3.833 3.833 4.208 -0.375 RESID 15 (S): C 175.973 175.973 175.859 0.114 RESID 15 (S): CA 62.590 62.590 60.357 2.233 RESID 15 (S): CB 63.883 63.883 63.139 0.744 RESID 15 (S): H 11.191 11.191 8.191 3.000 RESID 16 (L): N 119.295 119.295 123.555 -4.260 RESID 16 (L): HA 4.018 4.018 4.123 -0.105 RESID 16 (L): C 176.898 176.898 178.080 -1.182 RESID 16 (L): CA 57.352 57.352 57.065 0.287 RESID 16 (L): CB 41.722 41.722 41.849 -0.127 RESID 16 (L): H 6.422 6.422 7.607 -1.185 RESID 17 (L): N 122.509 122.509 118.995 3.514 RESID 17 (L): HA 4.232 4.232 4.068 0.164 RESID 17 (L): C 179.688 179.688 178.411 1.277 RESID 17 (L): CA 58.723 58.723 57.919 0.804 RESID 17 (L): CB 40.829 40.829 41.300 -0.471 RESID 17 (L): H 7.549 7.549 7.910 -0.361 RESID 18 (V): N 118.755 118.755 117.944 0.811 RESID 18 (V): HA 3.289 3.289 3.678 -0.389 RESID 18 (V): C 178.607 178.607 177.653 0.954 RESID 18 (V): CA 67.060 67.060 66.418 0.642 RESID 18 (V): CB 31.220 31.220 30.957 0.263 RESID 18 (V): H 7.888 7.888 7.482 0.406 RESID 19 (A): N 123.221 123.221 122.298 0.923 RESID 19 (A): HA 3.788 3.788 3.966 -0.178 RESID 19 (A): C 178.395 178.395 179.735 -1.340 RESID 19 (A): CA 55.590 55.590 55.304 0.286 RESID 19 (A): CB 20.480 20.480 17.990 2.490 RESID 19 (A): H 8.225 8.225 7.613 0.612 RESID 20 (E): N 119.581 119.581 118.746 0.835 RESID 20 (E): HA 4.033 4.033 3.901 0.132 RESID 20 (E): C 181.070 181.070 179.416 1.654 RESID 20 (E): CA 59.740 59.740 59.681 0.059 RESID 20 (E): CB 29.030 29.030 29.435 -0.405 RESID 21 (E): N 122.380 122.380 118.992 3.388 RESID 21 (E): HA 4.032 4.032 4.102 -0.070 RESID 21 (E): C 179.510 179.510 178.951 0.559 RESID 21 (E): CA 59.445 59.445 58.959 0.486 RESID 21 (E): CB 29.231 29.231 29.320 -0.089 RESID 22 (A): N 122.395 122.395 122.999 -0.604 RESID 22 (A): HA 4.059 4.059 3.998 0.061 RESID 22 (A): C 178.942 178.942 179.224 -0.282 RESID 22 (A): CA 54.750 54.750 55.600 -0.850 RESID 22 (A): CB 18.000 18.000 18.104 -0.103 RESID 22 (A): H 8.434 8.434 8.562 -0.128 RESID 23 (E): N 120.013 120.013 118.964 1.049 RESID 23 (E): HA 3.426 3.426 3.934 -0.508 RESID 23 (E): C 178.413 178.413 178.673 -0.260 RESID 23 (E): CA 60.410 60.410 59.569 0.841 RESID 23 (E): CB 28.910 28.910 29.594 -0.684 RESID 24 (A): N 122.821 122.821 122.505 0.316 RESID 24 (A): HA 4.058 4.058 4.077 -0.019 RESID 24 (A): C 181.090 181.090 179.876 1.214 RESID 24 (A): CA 55.550 55.550 55.148 0.402 RESID 24 (A): CB 18.070 18.070 18.245 -0.175 RESID 24 (A): H 7.451 7.451 7.503 -0.052 RESID 25 (I): N 121.721 121.721 119.341 2.380 RESID 25 (I): HA 3.684 3.684 3.613 0.071 RESID 25 (I): C 178.484 178.484 178.114 0.370 RESID 25 (I): CA 65.173 65.173 65.785 -0.612 RESID 25 (I): CB 39.134 39.134 38.017 1.117 RESID 25 (I): H 7.683 7.683 8.268 -0.585 RESID 26 (L): N 120.008 120.008 120.494 -0.486 RESID 26 (L): HA 4.175 4.175 4.230 -0.055 RESID 26 (L): C 179.957 179.957 179.555 0.402 RESID 26 (L): CA 58.030 58.030 57.912 0.118 RESID 26 (L): CB 41.210 41.210 42.027 -0.817 RESID 26 (L): H 8.626 8.626 8.354 0.272 RESID 27 (T): N 118.391 118.391 115.872 2.519 RESID 27 (T): HA 4.545 4.545 4.160 0.385 RESID 27 (T): C 179.074 179.074 176.498 2.576 RESID 27 (T): CA 65.946 65.946 66.688 -0.742 RESID 27 (T): CB 68.620 68.620 68.573 0.047 RESID 27 (T): H 8.782 8.782 8.210 0.572 RESID 28 (A): N 126.965 126.965 122.340 4.625 RESID 28 (A): HA 4.212 4.212 4.132 0.080 RESID 28 (A): C 179.423 179.423 179.324 0.099 RESID 28 (A): CA 54.860 54.860 54.320 0.540 RESID 28 (A): CB 17.650 17.650 18.308 -0.658 RESID 28 (A): H 7.787 7.787 8.025 -0.238 RESID 29 (Q): N 116.223 116.223 116.762 -0.539 RESID 29 (Q): HA 4.132 4.132 4.113 0.019 RESID 29 (Q): C 176.526 176.526 177.116 -0.590 RESID 29 (Q): CA 56.660 56.660 57.123 -0.463 RESID 29 (Q): CB 29.336 29.336 29.584 -0.248 RESID 29 (Q): H 7.359 7.359 8.011 -0.652 RESID 30 (G): N 106.607 106.607 104.569 2.038 RESID 30 (G): C 174.813 174.813 174.388 0.425 RESID 30 (G): CA 44.470 44.470 44.552 -0.082 RESID 30 (G): H 7.900 7.900 7.854 0.046 RESID 31 (H): N 120.071 120.071 120.286 -0.215 RESID 31 (H): HA 4.835 4.835 4.649 0.186 RESID 31 (H): C 174.690 174.690 174.632 0.058 RESID 31 (H): CA 55.940 55.940 56.312 -0.372 RESID 31 (H): CB 32.220 32.220 30.579 1.641 RESID 31 (H): H 7.556 7.556 7.952 -0.396 RESID 32 (K): N 122.416 122.416 122.085 0.331 RESID 32 (K): HA 4.729 4.729 4.362 0.367 RESID 32 (K): C 174.518 174.518 174.970 -0.452 RESID 32 (K): CA 54.906 54.906 56.132 -1.226 RESID 32 (K): CB 32.927 32.927 33.401 -0.475 RESID 33 (A): N 130.747 130.747 126.883 3.864 RESID 33 (A): HA 5.841 5.841 5.506 0.335 RESID 33 (A): C 175.582 175.582 176.245 -0.663 RESID 33 (A): CA 50.024 50.024 51.270 -1.246 RESID 33 (A): CB 22.439 22.439 22.428 0.011 RESID 33 (A): H 8.813 8.813 8.360 0.453 RESID 34 (T): N 117.711 117.711 118.621 -0.910 RESID 34 (T): HA 4.360 4.360 4.603 -0.243 RESID 34 (T): C 171.283 171.283 173.312 -2.029 RESID 34 (T): CA 61.832 61.832 61.544 0.289 RESID 34 (T): CB 71.968 71.968 71.171 0.798 RESID 34 (T): H 7.793 7.793 8.405 -0.612 RESID 35 (V): N 127.185 127.185 126.707 0.478 RESID 35 (V): HA 4.159 4.159 4.186 -0.027 RESID 35 (V): C 174.646 174.646 175.489 -0.843 RESID 35 (V): CA 62.061 62.061 62.840 -0.779 RESID 35 (V): CB 32.673 32.673 32.191 0.482 RESID 35 (V): H 8.468 8.468 8.726 -0.258 RESID 36 (F): N 128.203 128.203 127.580 0.623 RESID 36 (F): HA 4.551 4.551 4.781 -0.230 RESID 36 (F): C 174.274 174.274 175.450 -1.176 RESID 36 (F): CA 57.868 57.868 56.946 0.923 RESID 36 (F): CB 40.423 40.423 39.498 0.925 RESID 36 (F): H 9.135 9.135 8.940 0.195 RESID 37 (E): N 124.111 124.111 123.021 1.090 RESID 37 (E): HA 4.450 4.450 4.040 0.410 RESID 37 (E): C 176.015 176.015 176.483 -0.468 RESID 37 (E): CA 55.617 55.617 58.933 -3.316 RESID 37 (E): CB 31.744 31.744 30.073 1.671 RESID 38 (D): N 121.124 121.124 117.507 3.617 RESID 38 (D): HA 4.897 4.897 4.988 -0.091 RESID 38 (D): C 174.013 174.013 173.986 0.027 RESID 38 (D): CA 54.494 54.494 51.050 3.444 RESID 38 (D): CB 40.735 40.735 41.484 -0.749 RESID 39 (P): HA 4.646 4.646 4.798 -0.152 RESID 39 (P): C 176.323 176.323 175.966 0.357 RESID 39 (P): CA 63.233 63.233 63.028 0.205 RESID 39 (P): CB 34.473 34.473 34.031 0.442 RESID 40 (E): N 119.725 119.725 118.479 1.246 RESID 40 (E): HA 4.719 4.719 4.814 -0.095 RESID 40 (E): C 177.896 177.896 177.926 -0.030 RESID 40 (E): CA 53.830 53.830 53.638 0.192 RESID 40 (E): CB 33.505 33.505 33.548 -0.043 RESID 41 (L): N 124.500 124.500 125.048 -0.548 RESID 41 (L): HA 3.899 3.899 3.873 0.026 RESID 41 (L): C 178.785 178.785 178.220 0.565 RESID 41 (L): CA 58.544 58.544 58.512 0.032 RESID 41 (L): CB 41.674 41.674 42.160 -0.486 RESID 41 (L): H 9.202 9.202 8.451 0.751 RESID 42 (S): N 111.207 111.207 114.321 -3.114 RESID 42 (S): HA 4.013 4.013 4.235 -0.222 RESID 42 (S): C 176.393 176.393 176.038 0.355 RESID 42 (S): CA 61.564 61.564 61.459 0.105 RESID 42 (S): CB 60.532 60.532 62.872 -2.340 RESID 42 (S): H 8.412 8.412 8.881 -0.469 RESID 43 (D): N 120.569 120.569 121.102 -0.533 RESID 43 (D): HA 4.460 4.460 4.521 -0.061 RESID 43 (D): C 176.219 176.219 176.748 -0.529 RESID 43 (D): CA 56.920 56.920 56.463 0.457 RESID 43 (D): CB 42.830 42.830 40.609 2.221 RESID 44 (W): N 119.197 119.197 121.276 -2.079 RESID 44 (W): HA 4.215 4.215 4.572 -0.357 RESID 44 (W): C 177.212 177.212 178.092 -0.880 RESID 44 (W): CA 59.458 59.458 58.489 0.969 RESID 44 (W): CB 30.394 30.394 30.373 0.021 RESID 44 (W): H 7.441 7.441 7.547 -0.106 RESID 45 (L): N 115.001 115.001 121.869 -6.868 RESID 45 (L): HA 4.175 4.175 4.106 0.070 RESID 45 (L): C 176.359 176.359 176.231 0.128 RESID 45 (L): CA 59.501 59.501 59.995 -0.494 RESID 45 (L): CB 39.363 39.363 39.797 -0.434 RESID 45 (L): H 7.590 7.590 8.415 -0.825 RESID 46 (P): HA 4.373 4.373 4.293 0.080 RESID 46 (P): C 176.821 176.821 178.642 -1.821 RESID 46 (P): CA 65.173 65.173 65.082 0.091 RESID 46 (P): CB 31.628 31.628 31.199 0.429 RESID 47 (Y): N 114.318 114.318 118.419 -4.101 RESID 47 (Y): HA 4.147 4.147 4.212 -0.065 RESID 47 (Y): C 175.807 175.807 177.817 -2.010 RESID 47 (Y): CA 59.193 59.193 60.094 -0.901 RESID 47 (Y): CB 38.091 38.091 37.211 0.880 RESID 47 (Y): H 8.276 8.276 8.192 0.084 RESID 48 (Q): N 117.482 117.482 119.715 -2.233 RESID 48 (Q): HA 3.875 3.875 3.943 -0.068 RESID 48 (Q): C 174.396 174.396 176.933 -2.537 RESID 48 (Q): CA 60.000 60.000 58.396 1.604 RESID 48 (Q): CB 30.961 30.961 27.972 2.989 RESID 48 (Q): H 7.313 7.313 7.984 -0.671 RESID 49 (D): N 115.298 115.298 118.955 -3.657 RESID 49 (D): HA 4.703 4.703 4.511 0.192 RESID 49 (D): C 176.365 176.365 176.104 0.261 RESID 49 (D): CA 51.804 51.804 55.414 -3.610 RESID 49 (D): CB 40.204 40.204 41.317 -1.113 RESID 50 (K): N 124.506 124.506 117.645 6.861 RESID 50 (K): HA 4.593 4.593 4.683 -0.090 RESID 50 (K): C 173.073 173.073 175.646 -2.573 RESID 50 (K): CA 54.603 54.603 55.717 -1.114 RESID 50 (K): CB 33.504 33.504 35.459 -1.955 RESID 51 (Y): N 119.088 119.088 116.018 3.070 RESID 51 (Y): HA 6.079 6.079 5.635 0.444 RESID 51 (Y): C 175.893 175.893 175.117 0.776 RESID 51 (Y): CA 56.407 56.407 57.389 -0.982 RESID 51 (Y): CB 42.658 42.658 43.231 -0.573 RESID 51 (Y): H 7.772 7.772 8.003 -0.231 RESID 52 (V): N 112.744 112.744 114.578 -1.834 RESID 52 (V): HA 5.485 5.485 5.248 0.237 RESID 52 (V): C 173.932 173.932 173.684 0.248 RESID 52 (V): CA 58.843 58.843 60.089 -1.246 RESID 52 (V): CB 36.318 36.318 35.996 0.322 RESID 52 (V): H 8.636 8.636 8.634 0.002 RESID 53 (L): N 124.951 124.951 120.403 4.548 RESID 53 (L): HA 4.902 4.902 5.484 -0.582 RESID 53 (L): C 175.011 175.011 174.399 0.612 RESID 53 (L): CA 52.768 52.768 54.448 -1.680 RESID 53 (L): CB 45.254 45.254 46.524 -1.270 RESID 53 (L): H 9.163 9.163 8.774 0.389 RESID 54 (V): N 128.590 128.590 122.102 6.488 RESID 54 (V): HA 4.427 4.427 5.133 -0.706 RESID 54 (V): C 173.920 173.920 173.595 0.325 RESID 54 (V): CA 62.000 62.000 60.381 1.619 RESID 54 (V): CB 32.659 32.659 35.798 -3.139 RESID 54 (V): H 8.635 8.635 8.184 0.451 RESID 55 (V): N 128.366 128.366 126.524 1.842 RESID 55 (V): HA 5.130 5.130 5.032 0.098 RESID 55 (V): C 174.780 174.780 173.928 0.852 RESID 55 (V): CA 59.759 59.759 60.127 -0.368 RESID 55 (V): CB 32.870 32.870 35.056 -2.186 RESID 55 (V): H 8.592 8.592 8.925 -0.333 RESID 56 (T): N 117.480 117.480 125.310 -7.830 RESID 56 (T): HA 6.170 6.170 5.267 0.903 RESID 56 (T): C 172.940 172.940 172.819 0.121 RESID 56 (T): CA 58.470 58.470 61.022 -2.552 RESID 56 (T): CB 70.116 70.116 72.499 -2.384 RESID 56 (T): H 8.400 8.400 8.082 0.318 RESID 57 (S): N 127.922 127.922 118.366 9.556 RESID 57 (S): HA 5.474 5.474 5.359 0.115 RESID 57 (S): C 173.902 173.902 174.131 -0.229 RESID 57 (S): CA 56.692 56.692 56.556 0.136 RESID 57 (S): CB 64.142 64.142 66.464 -2.322 RESID 57 (S): H 8.061 8.061 8.859 -0.798 RESID 58 (T): N 108.858 108.858 120.848 -11.990 RESID 58 (T): HA 4.441 4.441 4.642 -0.201 RESID 58 (T): C 172.910 172.910 174.688 -1.778 RESID 58 (T): CA 62.079 62.079 63.727 -1.648 RESID 58 (T): CB 72.387 72.387 69.442 2.945 RESID 58 (T): H 6.312 6.312 8.027 -1.715 RESID 59 (T): N 122.985 122.985 115.005 7.980 RESID 59 (T): HA 3.349 3.349 4.610 -1.261 RESID 59 (T): C 172.660 172.660 174.721 -2.061 RESID 59 (T): CA 58.528 58.528 60.059 -1.531 RESID 59 (T): CB 69.981 69.981 71.267 -1.286 RESID 59 (T): H 8.799 8.799 8.579 0.220 RESID 60 (G): N 107.060 107.060 110.132 -3.072 RESID 60 (G): C 175.153 175.153 174.728 0.425 RESID 60 (G): CA 47.536 47.536 47.443 0.093 RESID 60 (G): H 8.141 8.141 8.660 -0.519 RESID 61 (Q): N 121.782 121.782 122.689 -0.907 RESID 61 (Q): HA 4.443 4.443 4.471 -0.028 RESID 61 (Q): C 175.766 175.766 175.790 -0.024 RESID 61 (Q): CA 55.634 55.634 54.812 0.822 RESID 61 (Q): CB 27.455 27.455 28.774 -1.319 RESID 61 (Q): H 8.979 8.979 8.100 0.879 RESID 62 (G): N 107.952 107.952 109.095 -1.143 RESID 62 (G): C 173.048 173.048 173.453 -0.405 RESID 62 (G): CA 46.231 46.231 44.853 1.378 RESID 62 (G): H 8.212 8.212 8.542 -0.330 RESID 63 (D): N 120.902 120.902 120.027 0.875 RESID 63 (D): HA 4.626 4.626 4.875 -0.249 RESID 63 (D): C 175.914 175.914 176.466 -0.552 RESID 63 (D): CA 53.562 53.562 51.971 1.591 RESID 63 (D): CB 43.298 43.298 43.006 0.292 RESID 64 (L): N 120.919 120.919 122.451 -1.532 RESID 64 (L): HA 4.270 4.270 4.263 0.007 RESID 64 (L): C 173.858 173.858 175.391 -1.533 RESID 64 (L): CA 52.798 52.798 53.979 -1.181 RESID 64 (L): CB 42.116 42.116 41.519 0.597 RESID 64 (L): H 8.228 8.228 8.418 -0.190 RESID 65 (P): HA 4.101 4.101 4.447 -0.346 RESID 65 (P): C 176.766 176.766 177.302 -0.536 RESID 65 (P): CA 62.595 62.595 61.968 0.627 RESID 65 (P): CB 32.509 32.509 32.544 -0.035 RESID 66 (D): N 122.708 122.708 123.340 -0.632 RESID 66 (D): HA 4.163 4.163 4.377 -0.214 RESID 66 (D): C 178.411 178.411 177.155 1.256 RESID 66 (D): CA 57.800 57.800 56.705 1.095 RESID 66 (D): CB 40.476 40.476 40.464 0.012 RESID 67 (S): N 112.123 112.123 113.197 -1.074 RESID 67 (S): HA 4.295 4.295 4.389 -0.094 RESID 67 (S): C 175.629 175.629 175.127 0.502 RESID 67 (S): CA 60.793 60.793 60.858 -0.065 RESID 67 (S): CB 64.140 64.140 63.824 0.316 RESID 67 (S): H 8.516 8.516 7.802 0.714 RESID 68 (I): N 121.520 121.520 120.281 1.239 RESID 68 (I): HA 5.116 5.116 4.425 0.691 RESID 68 (I): C 174.838 174.838 176.037 -1.199 RESID 68 (I): CA 60.748 60.748 60.712 0.035 RESID 68 (I): CB 43.018 43.018 39.682 3.336 RESID 68 (I): H 7.964 7.964 8.023 -0.059 RESID 69 (V): N 126.643 126.643 123.296 3.347 RESID 69 (V): HA 3.690 3.690 3.856 -0.166 RESID 69 (V): C 174.622 174.622 174.789 -0.167 RESID 69 (V): CA 68.856 68.856 68.699 0.157 RESID 69 (V): CB 29.982 29.982 28.773 1.209 RESID 69 (V): H 7.385 7.385 7.720 -0.335 RESID 70 (P): HA 4.278 4.278 4.458 -0.180 RESID 70 (P): C 180.963 180.963 177.348 3.615 RESID 70 (P): CA 66.590 66.590 64.959 1.631 RESID 70 (P): CB 30.902 30.902 30.817 0.085 RESID 71 (L): N 119.953 119.953 120.350 -0.397 RESID 71 (L): HA 3.817 3.817 4.381 -0.564 RESID 71 (L): C 176.465 176.465 177.619 -1.154 RESID 71 (L): CA 158.320 158.320 57.174 101.146 RESID 71 (L): CB 41.354 41.354 42.704 -1.350 RESID 71 (L): H 7.927 7.927 7.881 0.046 RESID 72 (F): N 120.155 120.155 121.357 -1.202 RESID 72 (F): HA 3.179 3.179 3.759 -0.580 RESID 72 (F): C 176.121 176.121 177.024 -0.903 RESID 72 (F): CA 62.036 62.036 62.486 -0.450 RESID 72 (F): CB 39.907 39.907 39.307 0.600 RESID 72 (F): H 7.990 7.990 8.926 -0.936 RESID 73 (Q): N 116.352 116.352 117.239 -0.887 RESID 73 (Q): HA 3.539 3.539 3.968 -0.429 RESID 73 (Q): C 177.978 177.978 178.766 -0.788 RESID 73 (Q): CA 58.269 58.269 58.808 -0.539 RESID 73 (Q): CB 28.275 28.275 27.708 0.567 RESID 73 (Q): H 9.016 9.016 8.562 0.454 RESID 74 (G): N 107.774 107.774 108.169 -0.395 RESID 74 (G): C 175.863 175.863 176.175 -0.312 RESID 74 (G): CA 47.371 47.371 46.606 0.765 RESID 74 (G): H 8.024 8.024 8.208 -0.184 RESID 75 (I): N 124.254 124.254 122.695 1.559 RESID 75 (I): HA 3.050 3.050 3.381 -0.331 RESID 75 (I): C 178.632 178.632 177.189 1.443 RESID 75 (I): CA 65.480 65.480 65.098 0.382 RESID 75 (I): CB 38.040 38.040 37.382 0.658 RESID 75 (I): H 8.212 8.212 8.102 0.110 RESID 76 (K): N 119.953 119.953 119.479 0.474 RESID 76 (K): HA 3.304 3.304 3.688 -0.384 RESID 76 (K): C 177.897 177.897 178.631 -0.734 RESID 76 (K): CA 59.880 59.880 59.699 0.181 RESID 76 (K): CB 32.340 32.340 32.113 0.227 RESID 77 (D): N 115.846 115.846 115.730 0.116 RESID 77 (D): HA 4.485 4.485 4.601 -0.116 RESID 77 (D): C 178.849 178.849 177.781 1.068 RESID 77 (D): CA 56.370 56.370 55.800 0.570 RESID 77 (D): CB 41.310 41.310 41.517 -0.207 RESID 78 (S): N 113.177 113.177 114.330 -1.153 RESID 78 (S): HA 4.743 4.743 4.563 0.180 RESID 78 (S): C 174.649 174.649 175.297 -0.648 RESID 78 (S): CA 64.730 64.730 58.729 6.001 RESID 78 (S): CB 60.090 60.090 65.171 -5.081 RESID 78 (S): H 8.277 8.277 8.269 0.008 RESID 79 (L): N 121.498 121.498 121.887 -0.389 RESID 79 (L): HA 4.834 4.834 4.210 0.624 RESID 79 (L): C 176.270 176.270 178.557 -2.287 RESID 79 (L): CA 54.140 54.140 56.078 -1.938 RESID 79 (L): CB 39.170 39.170 42.114 -2.944 RESID 79 (L): H 7.010 7.010 7.528 -0.518 RESID 80 (G): N 109.713 109.713 107.390 2.323 RESID 80 (G): C 173.710 173.710 173.840 -0.130 RESID 80 (G): CA 46.360 46.360 46.762 -0.402 RESID 80 (G): H 7.500 7.500 8.113 -0.613 RESID 81 (F): N 122.163 122.163 120.550 1.613 RESID 81 (F): HA 5.052 5.052 4.584 0.468 RESID 81 (F): C 174.406 174.406 172.591 1.815 RESID 81 (F): CA 57.290 57.290 57.933 -0.643 RESID 81 (F): CB 40.680 40.680 41.809 -1.129 RESID 81 (F): H 8.005 8.005 7.933 0.072 RESID 82 (Q): N 126.999 126.999 121.178 5.821 RESID 82 (Q): HA 4.886 4.886 4.918 -0.032 RESID 82 (Q): C 172.761 172.761 174.325 -1.564 RESID 82 (Q): CA 54.270 54.270 53.674 0.596 RESID 82 (Q): CB 32.570 32.570 30.235 2.335 RESID 82 (Q): H 9.563 9.563 8.299 1.264 RESID 83 (P): HA 4.374 4.374 4.385 -0.011 RESID 83 (P): C 178.201 178.201 177.206 0.995 RESID 83 (P): CA 63.796 63.796 65.098 -1.302 RESID 83 (P): CB 31.883 31.883 31.530 0.353 RESID 84 (N): N 117.556 117.556 114.649 2.907 RESID 84 (N): HA 4.782 4.782 4.480 0.302 RESID 84 (N): C 173.437 173.437 174.913 -1.476 RESID 84 (N): CA 52.580 52.580 53.106 -0.526 RESID 84 (N): CB 39.390 39.390 37.201 2.189 RESID 84 (N): H 8.535 8.535 8.155 0.380 RESID 85 (L): N 125.064 125.064 122.181 2.883 RESID 85 (L): HA 4.041 4.041 4.287 -0.246 RESID 85 (L): C 175.826 175.826 175.680 0.146 RESID 85 (L): CA 55.888 55.888 55.765 0.123 RESID 85 (L): CB 42.451 42.451 42.909 -0.458 RESID 85 (L): H 7.241 7.241 7.558 -0.317 RESID 86 (R): N 129.319 129.319 123.997 5.322 RESID 86 (R): HA 5.776 5.776 5.299 0.477 RESID 86 (R): C 175.521 175.521 175.355 0.166 RESID 86 (R): CA 54.547 54.547 55.081 -0.534 RESID 86 (R): CB 32.947 32.947 33.129 -0.182 RESID 87 (Y): N 118.245 118.245 120.849 -2.604 RESID 87 (Y): HA 6.749 6.749 6.043 0.706 RESID 87 (Y): C 172.904 172.904 173.663 -0.759 RESID 87 (Y): CA 55.258 55.258 56.135 -0.877 RESID 87 (Y): CB 44.978 44.978 41.672 3.306 RESID 87 (Y): H 8.870 8.870 8.857 0.013 RESID 88 (G): N 108.645 108.645 104.843 3.802 RESID 88 (G): C 172.706 172.706 171.758 0.948 RESID 88 (G): CA 43.718 43.718 44.161 -0.443 RESID 88 (G): H 8.960 8.960 8.137 0.823 RESID 89 (V): N 118.644 118.644 117.631 1.013 RESID 89 (V): HA 5.062 5.062 4.818 0.244 RESID 89 (V): C 173.120 173.120 174.168 -1.048 RESID 89 (V): CA 60.900 60.900 60.509 0.391 RESID 89 (V): CB 36.482 36.482 35.353 1.129 RESID 89 (V): H 7.542 7.542 8.293 -0.751 RESID 90 (I): N 125.753 125.753 122.037 3.716 RESID 90 (I): HA 3.872 3.872 4.569 -0.697 RESID 90 (I): C 172.415 172.415 174.406 -1.991 RESID 90 (I): CA 60.913 60.913 59.448 1.465 RESID 90 (I): CB 39.908 39.908 41.333 -1.425 RESID 90 (I): H 8.791 8.791 8.616 0.175 RESID 91 (A): N 130.575 130.575 127.528 3.047 RESID 91 (A): HA 5.085 5.085 5.503 -0.418 RESID 91 (A): C 174.101 174.101 174.650 -0.549 RESID 91 (A): CA 48.820 48.820 49.642 -0.822 RESID 91 (A): CB 22.050 22.050 23.312 -1.262 RESID 91 (A): H 9.323 9.323 8.979 0.344 RESID 92 (L): N 125.621 125.621 120.941 4.680 RESID 92 (L): HA 4.746 4.746 5.312 -0.566 RESID 92 (L): C 178.320 178.320 175.199 3.121 RESID 92 (L): CA 56.910 56.910 53.364 3.546 RESID 92 (L): CB 43.450 43.450 46.166 -2.716 RESID 92 (L): H 8.038 8.038 8.106 -0.068 RESID 93 (G): N 112.841 112.841 109.421 3.420 RESID 93 (G): C 174.247 174.247 171.517 2.730 RESID 93 (G): CA 46.810 46.810 45.936 0.874 RESID 93 (G): H 8.693 8.693 7.976 0.717 RESID 94 (D): N 123.084 123.084 120.388 2.696 RESID 94 (D): HA 5.598 5.598 5.633 -0.035 RESID 94 (D): C 176.405 176.405 177.745 -1.340 RESID 94 (D): CA 54.740 54.740 52.210 2.530 RESID 94 (D): CB 43.760 43.760 42.590 1.170 RESID 95 (S): N 126.113 126.113 121.779 4.334 RESID 95 (S): HA 3.913 3.913 4.187 -0.274 RESID 95 (S): C 175.379 175.379 175.312 0.067 RESID 95 (S): CA 60.450 60.450 60.818 -0.368 RESID 95 (S): CB 61.450 61.450 62.770 -1.320 RESID 95 (S): H 9.350 9.350 9.472 -0.122 RESID 96 (S): N 120.350 120.350 117.154 3.196 RESID 96 (S): HA 4.095 4.095 4.112 -0.017 RESID 96 (S): C 174.154 174.154 173.989 0.165 RESID 96 (S): CA 60.532 60.532 60.530 0.002 RESID 96 (S): CB 62.714 62.714 63.183 -0.469 RESID 96 (S): H 9.232 9.232 8.303 0.929 RESID 97 (Y): N 121.261 121.261 118.853 2.408 RESID 97 (Y): HA 4.317 4.317 4.692 -0.375 RESID 97 (Y): C 175.741 175.741 176.690 -0.949 RESID 97 (Y): CA 57.308 57.308 57.119 0.189 RESID 97 (Y): CB 38.578 38.578 40.509 -1.931 RESID 97 (Y): H 7.867 7.867 7.627 0.240 RESID 98 (V): N 119.295 119.295 121.276 -1.981 RESID 98 (V): HA 3.880 3.880 3.857 0.023 RESID 98 (V): C 177.551 177.551 176.468 1.083 RESID 98 (V): CA 65.000 65.000 64.726 0.274 RESID 98 (V): CB 31.975 31.975 31.726 0.249 RESID 98 (V): H 8.287 8.287 8.690 -0.403 RESID 99 (N): N 118.985 118.985 117.367 1.618 RESID 99 (N): HA 5.057 5.057 4.765 0.292 RESID 99 (N): C 177.463 177.463 176.118 1.345 RESID 99 (N): CA 52.526 52.526 53.503 -0.977 RESID 99 (N): CB 37.406 37.406 38.453 -1.047 RESID 99 (N): H 8.312 8.312 8.283 0.029 RESID 100 (F): N 127.036 127.036 121.551 5.485 RESID 100 (F): HA 5.103 5.103 4.047 1.056 RESID 100 (F): C 175.806 175.806 175.252 0.554 RESID 100 (F): CA 57.180 57.180 60.296 -3.116 RESID 100 (F): CB 39.179 39.179 37.833 1.346 RESID 100 (F): H 8.144 8.144 8.335 -0.191 RESID 101 (C): N 120.536 120.536 118.756 1.780 RESID 101 (C): HA 3.505 3.505 4.066 -0.561 RESID 101 (C): C 175.061 175.061 175.586 -0.525 RESID 101 (C): CA 63.460 63.460 59.459 4.001 RESID 101 (C): CB 25.123 25.123 25.513 -0.390 RESID 101 (C): H 9.459 9.459 7.770 1.689 RESID 102 (N): N 115.763 115.763 120.558 -4.795 RESID 102 (N): HA 4.222 4.222 4.403 -0.181 RESID 102 (N): C 177.024 177.024 176.940 0.084 RESID 102 (N): CA 56.919 56.919 56.483 0.436 RESID 102 (N): CB 39.207 39.207 38.134 1.073 RESID 102 (N): H 7.188 7.188 7.747 -0.559 RESID 103 (G): N 109.259 109.259 105.853 3.406 RESID 103 (G): C 174.936 174.936 175.869 -0.933 RESID 103 (G): CA 46.868 46.868 46.801 0.067 RESID 103 (G): H 9.310 9.310 8.272 1.038 RESID 104 (G): N 107.133 107.133 109.422 -2.289 RESID 104 (G): C 174.918 174.918 176.126 -1.208 RESID 104 (G): CA 47.125 47.125 45.871 1.254 RESID 104 (G): H 6.864 6.864 7.651 -0.787 RESID 105 (K): N 120.477 120.477 122.738 -2.261 RESID 105 (K): HA 3.909 3.909 4.074 -0.165 RESID 105 (K): C 179.483 179.483 179.109 0.374 RESID 105 (K): CA 60.559 60.559 59.434 1.125 RESID 105 (K): CB 32.086 32.086 32.285 -0.199 RESID 106 (Q): N 119.776 119.776 118.391 1.385 RESID 106 (Q): HA 4.176 4.176 4.089 0.087 RESID 106 (Q): C 179.395 179.395 178.190 1.205 RESID 106 (Q): CA 59.116 59.116 59.142 -0.026 RESID 106 (Q): CB 29.337 29.337 28.649 0.688 RESID 106 (Q): H 8.516 8.516 8.015 0.501 RESID 107 (F): N 123.271 123.271 119.619 3.652 RESID 107 (F): HA 4.212 4.212 4.353 -0.141 RESID 107 (F): C 178.316 178.316 176.910 1.406 RESID 107 (F): CA 62.570 62.570 60.805 1.765 RESID 107 (F): CB 39.919 39.919 39.300 0.619 RESID 107 (F): H 7.746 7.746 7.914 -0.168 RESID 108 (D): N 117.940 117.940 121.187 -3.247 RESID 108 (D): HA 4.377 4.377 4.573 -0.196 RESID 108 (D): C 177.416 177.416 178.178 -0.762 RESID 108 (D): CA 58.469 58.469 57.372 1.097 RESID 108 (D): CB 44.090 44.090 41.520 2.570 RESID 109 (A): N 118.985 118.985 123.106 -4.121 RESID 109 (A): HA 4.060 4.060 4.036 0.024 RESID 109 (A): C 180.599 180.599 179.449 1.150 RESID 109 (A): CA 55.118 55.118 55.240 -0.122 RESID 109 (A): CB 18.137 18.137 18.412 -0.275 RESID 109 (A): H 8.290 8.290 8.076 0.214 RESID 110 (L): N 120.842 120.842 117.528 3.314 RESID 110 (L): HA 4.086 4.086 3.733 0.353 RESID 110 (L): C 177.909 177.909 177.238 0.671 RESID 110 (L): CA 57.797 57.797 57.425 0.372 RESID 110 (L): CB 41.679 41.679 41.535 0.144 RESID 110 (L): H 7.749 7.749 7.908 -0.159 RESID 111 (L): N 117.658 117.658 114.038 3.620 RESID 111 (L): HA 3.713 3.713 4.216 -0.503 RESID 111 (L): C 179.924 179.924 178.913 1.011 RESID 111 (L): CA 58.212 58.212 56.007 2.205 RESID 111 (L): CB 38.962 38.962 42.053 -3.091 RESID 111 (L): H 7.737 7.737 7.348 0.389 RESID 112 (Q): N 119.073 119.073 120.207 -1.134 RESID 112 (Q): HA 4.142 4.142 4.163 -0.021 RESID 112 (Q): C 181.257 181.257 179.168 2.089 RESID 112 (Q): CA 58.985 58.985 58.435 0.549 RESID 112 (Q): CB 29.368 29.368 28.327 1.041 RESID 112 (Q): H 8.462 8.462 8.479 -0.017 RESID 113 (E): N 123.470 123.470 119.247 4.223 RESID 113 (E): HA 4.193 4.193 4.188 0.005 RESID 113 (E): C 178.068 178.068 177.617 0.451 RESID 113 (E): CA 59.243 59.243 58.495 0.748 RESID 113 (E): CB 29.288 29.288 29.261 0.028 RESID 114 (Q): N 117.862 117.862 117.695 0.167 RESID 114 (Q): HA 4.599 4.599 4.760 -0.161 RESID 114 (Q): C 174.545 174.545 174.937 -0.392 RESID 114 (Q): CA 56.487 56.487 54.857 1.630 RESID 114 (Q): CB 25.764 25.764 29.448 -3.684 RESID 114 (Q): H 7.510 7.510 7.454 0.056 RESID 115 (S): N 109.754 109.754 114.102 -4.348 RESID 115 (S): HA 4.193 4.193 3.993 0.200 RESID 115 (S): C 172.384 172.384 173.799 -1.415 RESID 115 (S): CA 60.405 60.405 59.310 1.095 RESID 115 (S): CB 61.365 61.365 62.074 -0.709 RESID 115 (S): H 7.942 7.942 7.759 0.183 RESID 116 (A): N 121.647 121.647 122.814 -1.167 RESID 116 (A): HA 4.803 4.803 4.430 0.373 RESID 116 (A): C 176.827 176.827 177.448 -0.621 RESID 116 (A): CA 51.772 51.772 52.883 -1.111 RESID 116 (A): CB 21.370 21.370 19.632 1.738 RESID 116 (A): H 7.798 7.798 7.661 0.137 RESID 117 (Q): N 118.679 118.679 118.585 0.094 RESID 117 (Q): HA 4.611 4.611 4.720 -0.109 RESID 117 (Q): C 173.863 173.863 175.213 -1.350 RESID 117 (Q): CA 54.672 54.672 54.473 0.199 RESID 117 (Q): CB 30.843 30.843 31.722 -0.879 RESID 117 (Q): H 8.591 8.591 8.642 -0.051 RESID 118 (R): N 128.711 128.711 121.118 7.593 RESID 118 (R): HA 3.359 3.359 5.052 -1.693 RESID 118 (R): C 176.859 176.859 175.904 0.955 RESID 118 (R): CA 56.149 56.149 55.133 1.016 RESID 118 (R): CB 30.320 30.320 33.223 -2.903 RESID 119 (V): N 132.609 132.609 119.665 12.944 RESID 119 (V): HA 4.128 4.128 4.344 -0.216 RESID 119 (V): C 176.801 176.801 174.289 2.512 RESID 119 (V): CA 62.278 62.278 62.013 0.265 RESID 119 (V): CB 32.689 32.689 31.206 1.483 RESID 119 (V): H 9.568 9.568 9.004 0.564 RESID 120 (G): N 116.879 116.879 106.598 10.281 RESID 120 (G): C 172.806 172.806 171.986 0.820 RESID 120 (G): CA 44.087 44.087 45.255 -1.168 RESID 120 (G): H 8.771 8.771 7.638 1.133 RESID 121 (E): N 119.353 119.353 119.040 0.313 RESID 121 (E): HA 4.671 4.671 4.766 -0.095 RESID 121 (E): C 177.354 177.354 175.275 2.079 RESID 121 (E): CA 54.568 54.568 54.878 -0.310 RESID 121 (E): CB 31.658 31.658 34.127 -2.469 RESID 122 (M): N 123.600 123.600 123.645 -0.045 RESID 122 (M): HA 4.469 4.469 4.544 -0.075 RESID 122 (M): C 175.555 175.555 175.237 0.318 RESID 122 (M): CA 56.925 56.925 55.949 0.976 RESID 122 (M): CB 34.256 34.256 33.020 1.236 RESID 122 (M): H 8.917 8.917 8.607 0.310 RESID 123 (L): N 130.351 130.351 128.111 2.240 RESID 123 (L): HA 4.348 4.348 4.475 -0.127 RESID 123 (L): C 173.492 173.492 174.582 -1.090 RESID 123 (L): CA 53.800 53.800 53.908 -0.108 RESID 123 (L): CB 41.185 41.185 42.672 -1.487 RESID 123 (L): H 7.667 7.667 8.393 -0.726 RESID 124 (L): N 127.925 127.925 127.045 0.880 RESID 124 (L): HA 5.059 5.059 4.741 0.318 RESID 124 (L): C 176.395 176.395 176.410 -0.015 RESID 124 (L): CA 54.190 54.190 53.412 0.778 RESID 124 (L): CB 41.240 41.240 42.207 -0.967 RESID 124 (L): H 8.385 8.385 8.363 0.022 RESID 125 (I): N 125.353 125.353 124.077 1.276 RESID 125 (I): HA 4.168 4.168 4.141 0.027 RESID 125 (I): C 173.620 173.620 174.848 -1.228 RESID 125 (I): CA 61.563 61.563 61.185 0.378 RESID 125 (I): CB 39.350 39.350 39.462 -0.112 RESID 125 (I): H 8.991 8.991 8.566 0.425 RESID 126 (D): N 126.912 126.912 125.858 1.054 RESID 126 (D): HA 5.057 5.057 5.312 -0.255 RESID 126 (D): C 177.281 177.281 176.437 0.844 RESID 126 (D): CA 51.650 51.650 52.636 -0.986 RESID 126 (D): CB 42.040 42.040 42.911 -0.871 RESID 127 (A): N 131.253 131.253 130.339 0.914 RESID 127 (A): HA 4.319 4.319 4.488 -0.169 RESID 127 (A): C 178.727 178.727 178.247 0.480 RESID 127 (A): CA 54.820 54.820 54.293 0.527 RESID 127 (A): CB 19.130 19.130 19.118 0.012 RESID 127 (A): H 10.021 10.021 8.811 1.210 RESID 128 (S): N 111.765 111.765 111.764 0.001 RESID 128 (S): HA 4.208 4.208 4.421 -0.213 RESID 128 (S): C 174.873 174.873 175.022 -0.149 RESID 128 (S): CA 62.010 62.010 60.256 1.754 RESID 128 (S): CB 63.330 63.330 63.489 -0.159 RESID 128 (S): H 8.402 8.402 8.287 0.115 RESID 129 (E): N 119.983 119.983 120.124 -0.141 RESID 129 (E): HA 4.474 4.474 4.449 0.025 RESID 129 (E): C 176.030 176.030 175.718 0.312 RESID 129 (E): CA 56.407 56.407 56.625 -0.218 RESID 129 (E): CB 32.430 32.430 31.854 0.576 RESID 130 (N): N 116.806 116.806 118.126 -1.320 RESID 130 (N): HA 5.245 5.245 5.142 0.103 RESID 130 (N): C 171.685 171.685 173.572 -1.887 RESID 130 (N): CA 51.020 51.020 50.481 0.539 RESID 130 (N): CB 40.180 40.180 39.976 0.204 RESID 130 (N): H 8.440 8.440 8.264 0.176 RESID 131 (P): HA 4.564 4.564 4.509 0.055 RESID 131 (P): C 176.382 176.382 176.321 0.061 RESID 131 (P): CA 63.853 63.853 63.344 0.509 RESID 131 (P): CB 32.247 32.247 32.264 -0.017 RESID 132 (E): N 120.155 120.155 119.699 0.456 RESID 132 (E): HA 5.107 5.107 4.719 0.388 RESID 132 (E): C 174.629 174.629 174.613 0.016 RESID 132 (E): CA 53.055 53.055 53.901 -0.846 RESID 132 (E): CB 29.318 29.318 29.725 -0.407 RESID 133 (P): HA 4.000 4.000 4.079 -0.079 RESID 133 (P): C 177.798 177.798 178.443 -0.645 RESID 133 (P): CA 65.684 65.684 65.930 -0.246 RESID 133 (P): CB 31.833 31.833 31.750 0.083 RESID 134 (E): N 123.048 123.048 117.128 5.920 RESID 134 (E): HA 5.300 5.300 4.133 1.167 RESID 134 (E): C 178.429 178.429 178.738 -0.309 RESID 134 (E): CA 57.494 57.494 59.448 -1.954 RESID 134 (E): CB 26.760 26.760 28.575 -1.815 RESID 135 (T): N 113.971 113.971 110.216 3.755 RESID 135 (T): HA 4.176 4.176 4.250 -0.074 RESID 135 (T): C 176.490 176.490 176.114 0.376 RESID 135 (T): CA 64.979 64.979 64.554 0.425 RESID 135 (T): CB 69.064 69.064 68.645 0.419 RESID 135 (T): H 8.025 8.025 8.054 -0.029 RESID 136 (E): N 119.297 119.297 120.369 -1.072 RESID 136 (E): HA 4.600 4.600 4.582 0.018 RESID 136 (E): C 178.528 178.528 176.321 2.207 RESID 136 (E): CA 56.407 56.407 56.691 -0.284 RESID 136 (E): CB 32.221 32.221 30.993 1.228 RESID 137 (S): N 117.339 117.339 114.079 3.260 RESID 137 (S): HA 4.019 4.019 4.708 -0.689 RESID 137 (S): C 175.727 175.727 176.052 -0.325 RESID 137 (S): CA 62.337 62.337 59.598 2.739 RESID 137 (S): CB 61.527 61.527 65.767 -4.240 RESID 137 (S): H 8.905 8.905 8.027 0.878 RESID 138 (N): N 124.278 124.278 122.666 1.612 RESID 138 (N): HA 4.621 4.621 4.698 -0.077 RESID 138 (N): C 175.787 175.787 175.297 0.490 RESID 138 (N): CA 57.690 57.690 57.673 0.017 RESID 138 (N): CB 34.196 34.196 36.140 -1.944 RESID 138 (N): H 8.481 8.481 8.819 -0.338 RESID 139 (P): HA 4.469 4.469 4.396 0.073 RESID 139 (P): C 180.133 180.133 178.505 1.628 RESID 139 (P): CA 65.698 65.698 65.445 0.252 RESID 139 (P): CB 30.591 30.591 31.442 -0.851 RESID 140 (W): N 120.294 120.294 120.913 -0.619 RESID 140 (W): HA 4.341 4.341 4.350 -0.009 RESID 140 (W): C 179.336 179.336 177.720 1.616 RESID 140 (W): CA 62.303 62.303 61.492 0.811 RESID 140 (W): CB 30.884 30.884 29.241 1.643 RESID 140 (W): H 7.067 7.067 7.920 -0.853 RESID 141 (V): N 123.735 123.735 118.788 4.947 RESID 141 (V): HA 3.763 3.763 3.628 0.135 RESID 141 (V): C 177.493 177.493 178.233 -0.740 RESID 141 (V): CA 66.720 66.720 67.343 -0.623 RESID 141 (V): CB 31.420 31.420 31.527 -0.107 RESID 141 (V): H 9.699 9.699 8.735 0.964 RESID 142 (E): N 120.710 120.710 120.030 0.680 RESID 142 (E): HA 3.752 3.752 3.981 -0.229 RESID 142 (E): C 178.906 178.906 178.933 -0.027 RESID 142 (E): CA 59.516 59.516 59.691 -0.175 RESID 142 (E): CB 29.579 29.579 29.600 -0.021 RESID 143 (Q): N 115.452 115.452 120.782 -5.330 RESID 143 (Q): HA 4.333 4.333 4.010 0.323 RESID 143 (Q): C 177.691 177.691 177.511 0.180 RESID 143 (Q): CA 59.232 59.232 59.448 -0.216 RESID 143 (Q): CB 28.564 28.564 28.899 -0.335 RESID 144 (W): N 127.610 127.610 122.223 5.387 RESID 144 (W): HA 3.355 3.355 4.051 -0.696 RESID 144 (W): C 178.191 178.191 178.875 -0.684 RESID 144 (W): CA 62.853 62.853 60.742 2.111 RESID 144 (W): CB 28.564 28.564 28.818 -0.254 RESID 144 (W): H 9.263 9.263 8.659 0.604 RESID 145 (G): N 129.700 129.700 104.668 25.032 RESID 145 (G): C 177.335 177.335 175.440 1.895 RESID 145 (G): CA 46.801 46.801 47.286 -0.485 RESID 145 (G): H 8.841 8.841 8.885 -0.044 RESID 146 (T): N 111.360 111.360 114.289 -2.929 RESID 146 (T): HA 4.329 4.329 4.155 0.174 RESID 146 (T): C 175.550 175.550 175.232 0.318 RESID 146 (T): CA 63.380 63.380 64.647 -1.267 RESID 146 (T): CB 69.764 69.764 68.490 1.274 RESID 146 (T): H 7.543 7.543 7.618 -0.075 RESID 147 (L): N 121.255 121.255 119.908 1.347 RESID 147 (L): HA 4.070 4.070 4.282 -0.212 RESID 147 (L): C 177.137 177.137 176.503 0.634 RESID 147 (L): CA 54.603 54.603 54.434 0.169 RESID 147 (L): CB 41.165 41.165 42.337 -1.172 RESID 147 (L): H 7.471 7.471 7.307 0.164 RESID 148 (L): N 117.751 117.751 119.446 -1.695 RESID 148 (L): HA 3.726 3.726 3.684 0.042 RESID 148 (L): C 175.594 175.594 177.383 -1.789 RESID 148 (L): CA 53.829 53.829 54.744 -0.915 RESID 148 (L): CB 39.700 39.700 41.020 -1.320 RESID 148 (L): H 6.483 6.483 7.103 -0.620 N HA C CA CB H RESID 3 (E): 4.561 -0.014 -0.596 0.615 -0.353 ----- RESID 4 (I): -2.424 0.119 -0.301 1.870 4.593 -0.215 RESID 5 (G): 6.229 ----- -1.089 0.411 ----- 0.280 RESID 6 (I): 1.885 0.508 -0.608 0.148 -0.025 0.410 RESID 7 (F): 0.865 -0.379 -0.597 1.269 1.211 -0.022 RESID 8 (V): 1.694 -0.236 0.182 1.784 -0.612 -1.135 RESID 9 (G): 3.327 ----- -1.148 0.516 ----- 0.586 RESID 10 (T): -0.732 0.058 -2.359 0.442 0.416 -0.644 RESID 11 (M): 7.977 -0.122 1.900 0.249 -0.709 1.970 RESID 12 (Y): 1.551 0.276 -0.091 -2.480 -2.063 0.682 RESID 13 (G): 3.967 ----- 1.688 0.905 ----- 0.230 RESID 14 (N): 10.287 -0.024 1.977 2.184 -0.152 2.326 RESID 15 (S): 4.926 -0.375 0.114 2.233 0.744 3.000 RESID 16 (L): -4.260 -0.105 -1.182 0.287 -0.127 -1.185 RESID 17 (L): 3.514 0.164 1.277 0.804 -0.471 -0.361 RESID 18 (V): 0.811 -0.389 0.954 0.642 0.263 0.406 RESID 19 (A): 0.923 -0.178 -1.340 0.286 2.490 0.612 RESID 20 (E): 0.835 0.132 1.654 0.059 -0.405 ----- RESID 21 (E): 3.388 -0.070 0.559 0.486 -0.089 ----- RESID 22 (A): -0.604 0.061 -0.282 -0.850 -0.103 -0.128 RESID 23 (E): 1.049 -0.508 -0.260 0.841 -0.684 ----- RESID 24 (A): 0.316 -0.019 1.214 0.402 -0.175 -0.052 RESID 25 (I): 2.380 0.071 0.370 -0.612 1.117 -0.585 RESID 26 (L): -0.486 -0.055 0.402 0.118 -0.817 0.272 RESID 27 (T): 2.519 0.385 2.576 -0.742 0.047 0.572 RESID 28 (A): 4.625 0.080 0.099 0.540 -0.658 -0.238 RESID 29 (Q): -0.539 0.019 -0.590 -0.463 -0.248 -0.652 RESID 30 (G): 2.038 ----- 0.425 -0.082 ----- 0.046 RESID 31 (H): -0.215 0.186 0.058 -0.372 1.641 -0.396 RESID 32 (K): 0.331 0.367 -0.452 -1.226 -0.475 ----- RESID 33 (A): 3.864 0.335 -0.663 -1.246 0.011 0.453 RESID 34 (T): -0.910 -0.243 -2.029 0.289 0.798 -0.612 RESID 35 (V): 0.478 -0.027 -0.843 -0.779 0.482 -0.258 RESID 36 (F): 0.623 -0.230 -1.176 0.923 0.925 0.195 RESID 37 (E): 1.090 0.410 -0.468 -3.316 1.671 ----- RESID 38 (D): 3.617 -0.091 0.027 3.444 -0.749 ----- RESID 39 (P): ----- -0.152 0.357 0.205 0.442 ----- RESID 40 (E): 1.246 -0.095 -0.030 0.192 -0.043 ----- RESID 41 (L): -0.548 0.026 0.565 0.032 -0.486 0.751 RESID 42 (S): -3.114 -0.222 0.355 0.105 -2.340 -0.469 RESID 43 (D): -0.533 -0.061 -0.529 0.457 2.221 ----- RESID 44 (W): -2.079 -0.357 -0.880 0.969 0.021 -0.106 RESID 45 (L): -6.868 0.070 0.128 -0.494 -0.434 -0.825 RESID 46 (P): ----- 0.080 -1.821 0.091 0.429 ----- RESID 47 (Y): -4.101 -0.065 -2.010 -0.901 0.880 0.084 RESID 48 (Q): -2.233 -0.068 -2.537 1.604 2.989 -0.671 RESID 49 (D): -3.657 0.192 0.261 -3.610 -1.113 ----- RESID 50 (K): 6.861 -0.090 -2.573 -1.114 -1.955 ----- RESID 51 (Y): 3.070 0.444 0.776 -0.982 -0.573 -0.231 RESID 52 (V): -1.834 0.237 0.248 -1.246 0.322 0.002 RESID 53 (L): 4.548 -0.582 0.612 -1.680 -1.270 0.389 RESID 54 (V): 6.488 -0.706 0.325 1.619 -3.139 0.451 RESID 55 (V): 1.842 0.098 0.852 -0.368 -2.186 -0.333 RESID 56 (T): -7.830 0.903 0.121 -2.552 -2.384 0.318 RESID 57 (S): 9.556 0.115 -0.229 0.136 -2.322 -0.798 RESID 58 (T): -11.990 -0.201 -1.778 -1.648 2.945 -1.715 RESID 59 (T): 7.980 -1.261 -2.061 -1.531 -1.286 0.220 RESID 60 (G): -3.072 ----- 0.425 0.093 ----- -0.519 RESID 61 (Q): -0.907 -0.028 -0.024 0.822 -1.319 0.879 RESID 62 (G): -1.143 ----- -0.405 1.378 ----- -0.330 RESID 63 (D): 0.875 -0.249 -0.552 1.591 0.292 ----- RESID 64 (L): -1.532 0.007 -1.533 -1.181 0.597 -0.190 RESID 65 (P): ----- -0.346 -0.536 0.627 -0.035 ----- RESID 66 (D): -0.632 -0.214 1.256 1.095 0.012 ----- RESID 67 (S): -1.074 -0.094 0.502 -0.065 0.316 0.714 RESID 68 (I): 1.239 0.691 -1.199 0.035 3.336 -0.059 RESID 69 (V): 3.347 -0.166 -0.167 0.157 1.209 -0.335 RESID 70 (P): ----- -0.180 3.615 1.631 0.085 ----- RESID 71 (L): -0.397 -0.564 -1.154 101.146 -1.350 0.046 RESID 72 (F): -1.202 -0.580 -0.903 -0.450 0.600 -0.936 RESID 73 (Q): -0.887 -0.429 -0.788 -0.539 0.567 0.454 RESID 74 (G): -0.395 ----- -0.312 0.765 ----- -0.184 RESID 75 (I): 1.559 -0.331 1.443 0.382 0.658 0.110 RESID 76 (K): 0.474 -0.384 -0.734 0.181 0.227 ----- RESID 77 (D): 0.116 -0.116 1.068 0.570 -0.207 ----- RESID 78 (S): -1.153 0.180 -0.648 6.001 -5.081 0.008 RESID 79 (L): -0.389 0.624 -2.287 -1.938 -2.944 -0.518 RESID 80 (G): 2.323 ----- -0.130 -0.402 ----- -0.613 RESID 81 (F): 1.613 0.468 1.815 -0.643 -1.129 0.072 RESID 82 (Q): 5.821 -0.032 -1.564 0.596 2.335 1.264 RESID 83 (P): ----- -0.011 0.995 -1.302 0.353 ----- RESID 84 (N): 2.907 0.302 -1.476 -0.526 2.189 0.380 RESID 85 (L): 2.883 -0.246 0.146 0.123 -0.458 -0.317 RESID 86 (R): 5.322 0.477 0.166 -0.534 -0.182 ----- RESID 87 (Y): -2.604 0.706 -0.759 -0.877 3.306 0.013 RESID 88 (G): 3.802 ----- 0.948 -0.443 ----- 0.823 RESID 89 (V): 1.013 0.244 -1.048 0.391 1.129 -0.751 RESID 90 (I): 3.716 -0.697 -1.991 1.465 -1.425 0.175 RESID 91 (A): 3.047 -0.418 -0.549 -0.822 -1.262 0.344 RESID 92 (L): 4.680 -0.566 3.121 3.546 -2.716 -0.068 RESID 93 (G): 3.420 ----- 2.730 0.874 ----- 0.717 RESID 94 (D): 2.696 -0.035 -1.340 2.530 1.170 ----- RESID 95 (S): 4.334 -0.274 0.067 -0.368 -1.320 -0.122 RESID 96 (S): 3.196 -0.017 0.165 0.002 -0.469 0.929 RESID 97 (Y): 2.408 -0.375 -0.949 0.189 -1.931 0.240 RESID 98 (V): -1.981 0.023 1.083 0.274 0.249 -0.403 RESID 99 (N): 1.618 0.292 1.345 -0.977 -1.047 0.029 RESID 100 (F): 5.485 1.056 0.554 -3.116 1.346 -0.191 RESID 101 (C): 1.780 -0.561 -0.525 4.001 -0.390 1.689 RESID 102 (N): -4.795 -0.181 0.084 0.436 1.073 -0.559 RESID 103 (G): 3.406 ----- -0.933 0.067 ----- 1.038 RESID 104 (G): -2.289 ----- -1.208 1.254 ----- -0.787 RESID 105 (K): -2.261 -0.165 0.374 1.125 -0.199 ----- RESID 106 (Q): 1.385 0.087 1.205 -0.026 0.688 0.501 RESID 107 (F): 3.652 -0.141 1.406 1.765 0.619 -0.168 RESID 108 (D): -3.247 -0.196 -0.762 1.097 2.570 ----- RESID 109 (A): -4.121 0.024 1.150 -0.122 -0.275 0.214 RESID 110 (L): 3.314 0.353 0.671 0.372 0.144 -0.159 RESID 111 (L): 3.620 -0.503 1.011 2.205 -3.091 0.389 RESID 112 (Q): -1.134 -0.021 2.089 0.549 1.041 -0.017 RESID 113 (E): 4.223 0.005 0.451 0.748 0.028 ----- RESID 114 (Q): 0.167 -0.161 -0.392 1.630 -3.684 0.056 RESID 115 (S): -4.348 0.200 -1.415 1.095 -0.709 0.183 RESID 116 (A): -1.167 0.373 -0.621 -1.111 1.738 0.137 RESID 117 (Q): 0.094 -0.109 -1.350 0.199 -0.879 -0.051 RESID 118 (R): 7.593 -1.693 0.955 1.016 -2.903 ----- RESID 119 (V): 12.944 -0.216 2.512 0.265 1.483 0.564 RESID 120 (G): 10.281 ----- 0.820 -1.168 ----- 1.133 RESID 121 (E): 0.313 -0.095 2.079 -0.310 -2.469 ----- RESID 122 (M): -0.045 -0.075 0.318 0.976 1.236 0.310 RESID 123 (L): 2.240 -0.127 -1.090 -0.108 -1.487 -0.726 RESID 124 (L): 0.880 0.318 -0.015 0.778 -0.967 0.022 RESID 125 (I): 1.276 0.027 -1.228 0.378 -0.112 0.425 RESID 126 (D): 1.054 -0.255 0.844 -0.986 -0.871 ----- RESID 127 (A): 0.914 -0.169 0.480 0.527 0.012 1.210 RESID 128 (S): 0.001 -0.213 -0.149 1.754 -0.159 0.115 RESID 129 (E): -0.141 0.025 0.312 -0.218 0.576 ----- RESID 130 (N): -1.320 0.103 -1.887 0.539 0.204 0.176 RESID 131 (P): ----- 0.055 0.061 0.509 -0.017 ----- RESID 132 (E): 0.456 0.388 0.016 -0.846 -0.407 ----- RESID 133 (P): ----- -0.079 -0.645 -0.246 0.083 ----- RESID 134 (E): 5.920 1.167 -0.309 -1.954 -1.815 ----- RESID 135 (T): 3.755 -0.074 0.376 0.425 0.419 -0.029 RESID 136 (E): -1.072 0.018 2.207 -0.284 1.228 ----- RESID 137 (S): 3.260 -0.689 -0.325 2.739 -4.240 0.878 RESID 138 (N): 1.612 -0.077 0.490 0.017 -1.944 -0.338 RESID 139 (P): ----- 0.073 1.628 0.252 -0.851 ----- RESID 140 (W): -0.619 -0.009 1.616 0.811 1.643 -0.853 RESID 141 (V): 4.947 0.135 -0.740 -0.623 -0.107 0.964 RESID 142 (E): 0.680 -0.229 -0.027 -0.175 -0.021 ----- RESID 143 (Q): -5.330 0.323 0.180 -0.216 -0.335 ----- RESID 144 (W): 5.387 -0.696 -0.684 2.111 -0.254 0.604 RESID 145 (G): 25.032 ----- 1.895 -0.485 ----- -0.044 RESID 146 (T): -2.929 0.174 0.318 -1.267 1.274 -0.075 RESID 147 (L): 1.347 -0.212 0.634 0.169 -1.172 0.164 RESID 148 (L): -1.695 0.042 -1.789 -0.915 -1.320 -0.620 DATA CS_STAT_INFO N RMS: 4.306 ppm Count: 138 Average Difference: -1.390 +/- 4.090 ppm DATA CS_STAT_INFO HA RMS: 0.438 ppm Count: 161 Average Difference: 0.019 +/- 0.439 ppm DATA CS_STAT_INFO C RMS: 1.189 ppm Count: 147 Average Difference: 0.012 +/- 1.193 ppm DATA CS_STAT_INFO CA RMS: 8.445 ppm Count: 147 Average Difference: -0.890 +/- 8.426 ppm DATA CS_STAT_INFO CB RMS: 1.518 ppm Count: 133 Average Difference: 0.159 +/- 1.515 ppm DATA CS_STAT_INFO HN RMS: 0.695 ppm Count: 109 Average Difference: -0.098 +/- 0.691 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.257 4.257 4.918 -0.661 RESID 2 (A): C 173.331 173.331 174.674 -1.343 RESID 2 (A): CA 51.641 51.641 50.714 0.927 RESID 2 (A): CB 20.315 20.315 22.490 -2.175 RESID 3 (E): N 122.603 122.603 119.770 2.833 RESID 3 (E): HA 5.295 5.295 5.378 -0.083 RESID 3 (E): C 174.634 174.634 175.016 -0.382 RESID 3 (E): CA 55.952 55.952 55.289 0.663 RESID 3 (E): CB 31.825 31.825 32.669 -0.844 RESID 4 (I): N 121.108 121.108 125.548 -4.440 RESID 4 (I): HA 5.092 5.092 5.014 0.078 RESID 4 (I): C 175.485 175.485 175.303 0.182 RESID 4 (I): CA 59.930 59.930 57.852 2.078 RESID 4 (I): CB 43.739 43.739 39.331 4.408 RESID 4 (I): H 8.850 8.850 8.978 -0.128 RESID 5 (G): N 120.022 120.022 113.488 6.534 RESID 5 (G): C 171.252 171.252 172.317 -1.065 RESID 5 (G): CA 43.910 43.910 43.411 0.499 RESID 5 (G): H 8.366 8.366 7.934 0.432 RESID 6 (I): N 127.376 127.376 125.264 2.112 RESID 6 (I): HA 5.249 5.249 4.694 0.555 RESID 6 (I): C 173.960 173.960 174.503 -0.543 RESID 6 (I): CA 60.061 60.061 59.928 0.133 RESID 6 (I): CB 38.103 38.103 38.248 -0.145 RESID 6 (I): H 9.039 9.039 8.602 0.437 RESID 7 (F): N 127.723 127.723 127.037 0.686 RESID 7 (F): HA 4.728 4.728 5.071 -0.343 RESID 7 (F): C 174.461 174.461 174.906 -0.445 RESID 7 (F): CA 58.422 58.422 57.221 1.201 RESID 7 (F): CB 42.067 42.067 40.597 1.470 RESID 7 (F): H 8.921 8.921 8.963 -0.042 RESID 8 (V): N 122.014 122.014 120.932 1.082 RESID 8 (V): HA 4.867 4.867 5.067 -0.200 RESID 8 (V): C 175.511 175.511 175.936 -0.425 RESID 8 (V): CA 62.310 62.310 60.130 2.180 RESID 8 (V): CB 34.160 34.160 35.000 -0.840 RESID 8 (V): H 7.255 7.255 8.336 -1.081 RESID 9 (G): N 117.003 117.003 113.752 3.251 RESID 9 (G): C 171.067 171.067 172.741 -1.674 RESID 9 (G): CA 44.730 44.730 44.484 0.246 RESID 9 (G): H 9.405 9.405 8.175 1.230 RESID 10 (T): N 117.936 117.936 120.087 -2.151 RESID 10 (T): HA 5.116 5.116 4.979 0.137 RESID 10 (T): C 171.636 171.636 173.669 -2.033 RESID 10 (T): CA 59.660 59.660 60.242 -0.582 RESID 10 (T): CB 71.876 71.876 71.082 0.794 RESID 10 (T): H 7.467 7.467 8.660 -1.193 RESID 11 (M): N 130.850 130.850 123.071 7.779 RESID 11 (M): HA 4.596 4.596 4.662 -0.066 RESID 11 (M): C 177.484 177.484 175.923 1.561 RESID 11 (M): CA 55.740 55.740 55.644 0.096 RESID 11 (M): CB 32.470 32.470 33.273 -0.803 RESID 11 (M): H 11.078 11.078 9.002 2.076 RESID 12 (Y): N 119.681 119.681 117.356 2.325 RESID 12 (Y): HA 4.936 4.936 4.713 0.223 RESID 12 (Y): C 176.883 176.883 176.734 0.149 RESID 12 (Y): CA 56.400 56.400 58.039 -1.639 RESID 12 (Y): CB 38.390 38.390 39.397 -1.007 RESID 12 (Y): H 8.626 8.626 7.814 0.812 RESID 13 (G): N 110.685 110.685 108.622 2.063 RESID 13 (G): C 176.800 176.800 175.463 1.337 RESID 13 (G): CA 46.048 46.048 45.598 0.450 RESID 13 (G): H 8.392 8.392 8.217 0.175 RESID 14 (N): N 130.657 130.657 120.171 10.486 RESID 14 (N): HA 4.432 4.432 4.491 -0.059 RESID 14 (N): C 178.769 178.769 177.237 1.532 RESID 14 (N): CA 58.504 58.504 56.399 2.105 RESID 14 (N): CB 38.367 38.367 38.448 -0.081 RESID 14 (N): H 11.051 11.051 8.624 2.427 RESID 15 (S): N 119.853 119.853 114.448 5.405 RESID 15 (S): HA 3.833 3.833 4.225 -0.392 RESID 15 (S): C 175.973 175.973 175.904 0.069 RESID 15 (S): CA 62.590 62.590 60.521 2.069 RESID 15 (S): CB 63.883 63.883 63.166 0.717 RESID 15 (S): H 11.191 11.191 8.167 3.024 RESID 16 (L): N 119.295 119.295 123.945 -4.650 RESID 16 (L): HA 4.018 4.018 4.090 -0.072 RESID 16 (L): C 176.898 176.898 178.111 -1.213 RESID 16 (L): CA 57.352 57.352 57.335 0.017 RESID 16 (L): CB 41.722 41.722 41.718 0.004 RESID 16 (L): H 6.422 6.422 7.680 -1.258 RESID 17 (L): N 122.509 122.509 119.922 2.587 RESID 17 (L): HA 4.232 4.232 4.087 0.145 RESID 17 (L): C 179.688 179.688 178.486 1.202 RESID 17 (L): CA 58.723 58.723 58.064 0.659 RESID 17 (L): CB 40.829 40.829 41.302 -0.473 RESID 17 (L): H 7.549 7.549 7.981 -0.432 RESID 18 (V): N 118.755 118.755 118.386 0.369 RESID 18 (V): HA 3.289 3.289 3.655 -0.366 RESID 18 (V): C 178.607 178.607 178.252 0.355 RESID 18 (V): CA 67.060 67.060 66.046 1.014 RESID 18 (V): CB 31.220 31.220 30.674 0.546 RESID 18 (V): H 7.888 7.888 7.303 0.585 RESID 19 (A): N 123.221 123.221 122.675 0.546 RESID 19 (A): HA 3.788 3.788 3.942 -0.154 RESID 19 (A): C 178.395 178.395 179.578 -1.183 RESID 19 (A): CA 55.590 55.590 55.518 0.072 RESID 19 (A): CB 20.480 20.480 18.077 2.403 RESID 19 (A): H 8.225 8.225 7.887 0.338 RESID 20 (E): N 119.581 119.581 118.821 0.760 RESID 20 (E): HA 4.033 4.033 3.902 0.131 RESID 20 (E): C 181.070 181.070 179.371 1.699 RESID 20 (E): CA 59.740 59.740 59.689 0.051 RESID 20 (E): CB 29.030 29.030 29.477 -0.447 RESID 21 (E): N 122.380 122.380 119.042 3.338 RESID 21 (E): HA 4.032 4.032 4.087 -0.055 RESID 21 (E): C 179.510 179.510 178.952 0.558 RESID 21 (E): CA 59.445 59.445 59.070 0.375 RESID 21 (E): CB 29.231 29.231 29.287 -0.056 RESID 22 (A): N 122.395 122.395 122.964 -0.569 RESID 22 (A): HA 4.059 4.059 4.012 0.047 RESID 22 (A): C 178.942 178.942 179.223 -0.281 RESID 22 (A): CA 54.750 54.750 55.613 -0.863 RESID 22 (A): CB 18.000 18.000 18.107 -0.107 RESID 22 (A): H 8.434 8.434 8.552 -0.117 RESID 23 (E): N 120.013 120.013 119.029 0.984 RESID 23 (E): HA 3.426 3.426 3.931 -0.505 RESID 23 (E): C 178.413 178.413 178.659 -0.246 RESID 23 (E): CA 60.410 60.410 59.591 0.819 RESID 23 (E): CB 28.910 28.910 29.593 -0.683 RESID 24 (A): N 122.821 122.821 122.388 0.433 RESID 24 (A): HA 4.058 4.058 4.091 -0.033 RESID 24 (A): C 181.090 181.090 179.924 1.166 RESID 24 (A): CA 55.550 55.550 55.181 0.369 RESID 24 (A): CB 18.070 18.070 18.294 -0.224 RESID 24 (A): H 7.451 7.451 7.638 -0.187 RESID 25 (I): N 121.721 121.721 119.313 2.408 RESID 25 (I): HA 3.684 3.684 3.643 0.041 RESID 25 (I): C 178.484 178.484 178.121 0.363 RESID 25 (I): CA 65.173 65.173 65.717 -0.544 RESID 25 (I): CB 39.134 39.134 38.056 1.078 RESID 25 (I): H 7.683 7.683 8.374 -0.691 RESID 26 (L): N 120.008 120.008 120.540 -0.532 RESID 26 (L): HA 4.175 4.175 4.102 0.073 RESID 26 (L): C 179.957 179.957 179.309 0.648 RESID 26 (L): CA 58.030 58.030 58.291 -0.261 RESID 26 (L): CB 41.210 41.210 41.769 -0.559 RESID 26 (L): H 8.626 8.626 8.531 0.095 RESID 27 (T): N 118.391 118.391 115.856 2.535 RESID 27 (T): HA 4.545 4.545 4.237 0.308 RESID 27 (T): C 179.074 179.074 177.402 1.672 RESID 27 (T): CA 65.946 65.946 66.517 -0.571 RESID 27 (T): CB 68.620 68.620 68.569 0.051 RESID 27 (T): H 8.782 8.782 8.133 0.649 RESID 28 (A): N 126.965 126.965 124.286 2.679 RESID 28 (A): HA 4.212 4.212 4.133 0.079 RESID 28 (A): C 179.423 179.423 179.225 0.198 RESID 28 (A): CA 54.860 54.860 54.471 0.389 RESID 28 (A): CB 17.650 17.650 18.200 -0.550 RESID 28 (A): H 7.787 7.787 8.136 -0.349 RESID 29 (Q): N 116.223 116.223 115.092 1.131 RESID 29 (Q): HA 4.132 4.132 4.146 -0.014 RESID 29 (Q): C 176.526 176.526 176.770 -0.244 RESID 29 (Q): CA 56.660 56.660 56.166 0.494 RESID 29 (Q): CB 29.336 29.336 29.185 0.151 RESID 29 (Q): H 7.359 7.359 8.048 -0.689 RESID 30 (G): N 106.607 106.607 105.019 1.588 RESID 30 (G): C 174.813 174.813 174.727 0.086 RESID 30 (G): CA 44.470 44.470 44.759 -0.289 RESID 30 (G): H 7.900 7.900 7.513 0.387 RESID 31 (H): N 120.071 120.071 120.206 -0.135 RESID 31 (H): HA 4.835 4.835 4.574 0.261 RESID 31 (H): C 174.690 174.690 174.122 0.568 RESID 31 (H): CA 55.940 55.940 56.332 -0.392 RESID 31 (H): CB 32.220 32.220 30.787 1.433 RESID 31 (H): H 7.556 7.556 7.719 -0.163 RESID 32 (K): N 122.416 122.416 119.630 2.786 RESID 32 (K): HA 4.729 4.729 4.709 0.020 RESID 32 (K): C 174.518 174.518 174.742 -0.224 RESID 32 (K): CA 54.906 54.906 55.130 -0.224 RESID 32 (K): CB 32.927 32.927 34.797 -1.870 RESID 33 (A): N 130.747 130.747 125.819 4.928 RESID 33 (A): HA 5.841 5.841 5.543 0.298 RESID 33 (A): C 175.582 175.582 175.899 -0.317 RESID 33 (A): CA 50.024 50.024 51.038 -1.014 RESID 33 (A): CB 22.439 22.439 22.447 -0.008 RESID 33 (A): H 8.813 8.813 8.387 0.426 RESID 34 (T): N 117.711 117.711 116.019 1.692 RESID 34 (T): HA 4.360 4.360 4.619 -0.259 RESID 34 (T): C 171.283 171.283 173.173 -1.890 RESID 34 (T): CA 61.832 61.832 61.902 -0.070 RESID 34 (T): CB 71.968 71.968 70.943 1.025 RESID 34 (T): H 7.793 7.793 8.416 -0.623 RESID 35 (V): N 127.185 127.185 126.614 0.571 RESID 35 (V): HA 4.159 4.159 4.174 -0.015 RESID 35 (V): C 174.646 174.646 175.270 -0.624 RESID 35 (V): CA 62.061 62.061 62.683 -0.622 RESID 35 (V): CB 32.673 32.673 32.359 0.314 RESID 35 (V): H 8.468 8.468 8.675 -0.207 RESID 36 (F): N 128.203 128.203 126.229 1.974 RESID 36 (F): HA 4.551 4.551 4.764 -0.213 RESID 36 (F): C 174.274 174.274 175.174 -0.900 RESID 36 (F): CA 57.868 57.868 56.799 1.069 RESID 36 (F): CB 40.423 40.423 40.485 -0.062 RESID 36 (F): H 9.135 9.135 8.831 0.304 RESID 37 (E): N 124.111 124.111 121.693 2.418 RESID 37 (E): HA 4.450 4.450 4.234 0.216 RESID 37 (E): C 176.015 176.015 175.778 0.237 RESID 37 (E): CA 55.617 55.617 57.199 -1.582 RESID 37 (E): CB 31.744 31.744 30.524 1.220 RESID 38 (D): N 121.124 121.124 120.127 0.997 RESID 38 (D): HA 4.897 4.897 5.031 -0.134 RESID 38 (D): C 174.013 174.013 174.242 -0.229 RESID 38 (D): CA 54.494 54.494 51.002 3.492 RESID 38 (D): CB 40.735 40.735 41.284 -0.549 RESID 39 (P): HA 4.646 4.646 4.653 -0.007 RESID 39 (P): C 176.323 176.323 176.062 0.261 RESID 39 (P): CA 63.233 63.233 63.285 -0.052 RESID 39 (P): CB 34.473 34.473 33.889 0.584 RESID 40 (E): N 119.725 119.725 117.137 2.588 RESID 40 (E): HA 4.719 4.719 4.634 0.085 RESID 40 (E): C 177.896 177.896 176.646 1.250 RESID 40 (E): CA 53.830 53.830 57.239 -3.409 RESID 40 (E): CB 33.505 33.505 33.512 -0.007 RESID 41 (L): N 124.500 124.500 117.480 7.020 RESID 41 (L): HA 3.899 3.899 4.524 -0.625 RESID 41 (L): C 178.785 178.785 176.027 2.758 RESID 41 (L): CA 58.544 58.544 56.809 1.735 RESID 41 (L): CB 41.674 41.674 43.250 -1.576 RESID 41 (L): H 9.202 9.202 8.783 0.419 RESID 42 (S): N 111.207 111.207 116.666 -5.459 RESID 42 (S): HA 4.013 4.013 4.287 -0.274 RESID 42 (S): C 176.393 176.393 174.019 2.374 RESID 42 (S): CA 61.564 61.564 60.686 0.878 RESID 42 (S): CB 60.532 60.532 62.784 -2.252 RESID 42 (S): H 8.412 8.412 8.494 -0.082 RESID 43 (D): N 120.569 120.569 120.987 -0.418 RESID 43 (D): HA 4.460 4.460 4.278 0.182 RESID 43 (D): C 176.219 176.219 177.175 -0.956 RESID 43 (D): CA 56.920 56.920 55.687 1.233 RESID 43 (D): CB 42.830 42.830 39.594 3.236 RESID 44 (W): N 119.197 119.197 121.059 -1.862 RESID 44 (W): HA 4.215 4.215 4.491 -0.276 RESID 44 (W): C 177.212 177.212 178.092 -0.880 RESID 44 (W): CA 59.458 59.458 58.550 0.908 RESID 44 (W): CB 30.394 30.394 29.773 0.621 RESID 44 (W): H 7.441 7.441 7.774 -0.333 RESID 45 (L): N 115.001 115.001 121.617 -6.616 RESID 45 (L): HA 4.175 4.175 4.120 0.055 RESID 45 (L): C 176.359 176.359 176.212 0.147 RESID 45 (L): CA 59.501 59.501 59.968 -0.467 RESID 45 (L): CB 39.363 39.363 39.023 0.341 RESID 45 (L): H 7.590 7.590 8.661 -1.071 RESID 46 (P): HA 4.373 4.373 4.274 0.099 RESID 46 (P): C 176.821 176.821 178.902 -2.081 RESID 46 (P): CA 65.173 65.173 65.018 0.155 RESID 46 (P): CB 31.628 31.628 31.036 0.592 RESID 47 (Y): N 114.318 114.318 118.362 -4.044 RESID 47 (Y): HA 4.147 4.147 4.323 -0.176 RESID 47 (Y): C 175.807 175.807 177.935 -2.128 RESID 47 (Y): CA 59.193 59.193 59.709 -0.516 RESID 47 (Y): CB 38.091 38.091 37.113 0.978 RESID 47 (Y): H 8.276 8.276 8.026 0.250 RESID 48 (Q): N 117.482 117.482 119.110 -1.628 RESID 48 (Q): HA 3.875 3.875 3.957 -0.082 RESID 48 (Q): C 174.396 174.396 176.612 -2.216 RESID 48 (Q): CA 60.000 60.000 58.975 1.025 RESID 48 (Q): CB 30.961 30.961 28.449 2.512 RESID 48 (Q): H 7.313 7.313 7.529 -0.216 RESID 49 (D): N 115.298 115.298 115.344 -0.046 RESID 49 (D): HA 4.703 4.703 4.594 0.109 RESID 49 (D): C 176.365 176.365 175.852 0.513 RESID 49 (D): CA 51.804 51.804 54.516 -2.712 RESID 49 (D): CB 40.204 40.204 41.087 -0.882 RESID 50 (K): N 124.506 124.506 116.372 8.134 RESID 50 (K): HA 4.593 4.593 4.700 -0.107 RESID 50 (K): C 173.073 173.073 175.290 -2.217 RESID 50 (K): CA 54.603 54.603 55.464 -0.861 RESID 50 (K): CB 33.504 33.504 34.912 -1.408 RESID 51 (Y): N 119.088 119.088 116.171 2.917 RESID 51 (Y): HA 6.079 6.079 5.617 0.462 RESID 51 (Y): C 175.893 175.893 175.288 0.605 RESID 51 (Y): CA 56.407 56.407 57.315 -0.908 RESID 51 (Y): CB 42.658 42.658 42.740 -0.082 RESID 51 (Y): H 7.772 7.772 7.886 -0.114 RESID 52 (V): N 112.744 112.744 114.364 -1.620 RESID 52 (V): HA 5.485 5.485 5.196 0.289 RESID 52 (V): C 173.932 173.932 173.713 0.219 RESID 52 (V): CA 58.843 58.843 60.134 -1.291 RESID 52 (V): CB 36.318 36.318 35.990 0.328 RESID 52 (V): H 8.636 8.636 8.948 -0.312 RESID 53 (L): N 124.951 124.951 120.122 4.829 RESID 53 (L): HA 4.902 4.902 5.448 -0.546 RESID 53 (L): C 175.011 175.011 174.169 0.842 RESID 53 (L): CA 52.768 52.768 54.554 -1.786 RESID 53 (L): CB 45.254 45.254 46.575 -1.321 RESID 53 (L): H 9.163 9.163 8.997 0.166 RESID 54 (V): N 128.590 128.590 123.476 5.114 RESID 54 (V): HA 4.427 4.427 4.789 -0.362 RESID 54 (V): C 173.920 173.920 174.653 -0.733 RESID 54 (V): CA 62.000 62.000 61.622 0.378 RESID 54 (V): CB 32.659 32.659 34.115 -1.456 RESID 54 (V): H 8.635 8.635 8.873 -0.238 RESID 55 (V): N 128.366 128.366 128.987 -0.621 RESID 55 (V): HA 5.130 5.130 4.812 0.318 RESID 55 (V): C 174.780 174.780 175.012 -0.232 RESID 55 (V): CA 59.759 59.759 61.405 -1.646 RESID 55 (V): CB 32.870 32.870 32.376 0.494 RESID 55 (V): H 8.592 8.592 9.172 -0.580 RESID 56 (T): N 117.480 117.480 122.898 -5.418 RESID 56 (T): HA 6.170 6.170 5.094 1.076 RESID 56 (T): C 172.940 172.940 173.270 -0.330 RESID 56 (T): CA 58.470 58.470 60.425 -1.955 RESID 56 (T): CB 70.116 70.116 72.316 -2.200 RESID 56 (T): H 8.400 8.400 8.779 -0.379 RESID 57 (S): N 127.922 127.922 116.106 11.816 RESID 57 (S): HA 5.474 5.474 5.483 -0.009 RESID 57 (S): C 173.902 173.902 173.353 0.549 RESID 57 (S): CA 56.692 56.692 56.422 0.270 RESID 57 (S): CB 64.142 64.142 66.100 -1.958 RESID 57 (S): H 8.061 8.061 8.524 -0.463 RESID 58 (T): N 108.858 108.858 116.115 -7.257 RESID 58 (T): HA 4.441 4.441 5.230 -0.789 RESID 58 (T): C 172.910 172.910 173.800 -0.890 RESID 58 (T): CA 62.079 62.079 61.743 0.336 RESID 58 (T): CB 72.387 72.387 71.665 0.722 RESID 58 (T): H 6.312 6.312 8.067 -1.755 RESID 59 (T): N 122.985 122.985 117.493 5.492 RESID 59 (T): HA 3.349 3.349 4.479 -1.130 RESID 59 (T): C 172.660 172.660 174.331 -1.671 RESID 59 (T): CA 58.528 58.528 60.877 -2.349 RESID 59 (T): CB 69.981 69.981 70.732 -0.751 RESID 59 (T): H 8.799 8.799 8.621 0.178 RESID 60 (G): N 107.060 107.060 109.279 -2.219 RESID 60 (G): C 175.153 175.153 174.116 1.037 RESID 60 (G): CA 47.536 47.536 46.885 0.651 RESID 60 (G): H 8.141 8.141 8.639 -0.498 RESID 61 (Q): N 121.782 121.782 122.134 -0.352 RESID 61 (Q): HA 4.443 4.443 4.501 -0.058 RESID 61 (Q): C 175.766 175.766 175.881 -0.115 RESID 61 (Q): CA 55.634 55.634 54.595 1.039 RESID 61 (Q): CB 27.455 27.455 30.004 -2.549 RESID 61 (Q): H 8.979 8.979 8.100 0.879 RESID 62 (G): N 107.952 107.952 108.885 -0.933 RESID 62 (G): C 173.048 173.048 173.380 -0.332 RESID 62 (G): CA 46.231 46.231 45.181 1.050 RESID 62 (G): H 8.212 8.212 7.735 0.477 RESID 63 (D): N 120.902 120.902 119.489 1.413 RESID 63 (D): HA 4.626 4.626 4.936 -0.310 RESID 63 (D): C 175.914 175.914 174.759 1.155 RESID 63 (D): CA 53.562 53.562 52.124 1.438 RESID 63 (D): CB 43.298 43.298 44.576 -1.278 RESID 64 (L): N 120.919 120.919 122.524 -1.605 RESID 64 (L): HA 4.270 4.270 4.174 0.096 RESID 64 (L): C 173.858 173.858 175.343 -1.485 RESID 64 (L): CA 52.798 52.798 54.876 -2.078 RESID 64 (L): CB 42.116 42.116 41.483 0.633 RESID 64 (L): H 8.228 8.228 8.337 -0.109 RESID 65 (P): HA 4.101 4.101 4.328 -0.227 RESID 65 (P): C 176.766 176.766 176.902 -0.136 RESID 65 (P): CA 62.595 62.595 62.957 -0.362 RESID 65 (P): CB 32.509 32.509 32.410 0.099 RESID 66 (D): N 122.708 122.708 124.116 -1.408 RESID 66 (D): HA 4.163 4.163 4.401 -0.238 RESID 66 (D): C 178.411 178.411 176.902 1.509 RESID 66 (D): CA 57.800 57.800 56.151 1.649 RESID 66 (D): CB 40.476 40.476 40.758 -0.282 RESID 67 (S): N 112.123 112.123 112.409 -0.286 RESID 67 (S): HA 4.295 4.295 4.203 0.092 RESID 67 (S): C 175.629 175.629 174.858 0.771 RESID 67 (S): CA 60.793 60.793 60.615 0.178 RESID 67 (S): CB 64.140 64.140 63.849 0.291 RESID 67 (S): H 8.516 8.516 7.921 0.595 RESID 68 (I): N 121.520 121.520 120.707 0.813 RESID 68 (I): HA 5.116 5.116 4.421 0.695 RESID 68 (I): C 174.838 174.838 175.984 -1.146 RESID 68 (I): CA 60.748 60.748 60.941 -0.194 RESID 68 (I): CB 43.018 43.018 39.492 3.526 RESID 68 (I): H 7.964 7.964 7.978 -0.014 RESID 69 (V): N 126.643 126.643 123.309 3.334 RESID 69 (V): HA 3.690 3.690 3.745 -0.055 RESID 69 (V): C 174.622 174.622 174.826 -0.204 RESID 69 (V): CA 68.856 68.856 69.671 -0.815 RESID 69 (V): CB 29.982 29.982 29.299 0.683 RESID 69 (V): H 7.385 7.385 8.154 -0.769 RESID 70 (P): HA 4.278 4.278 4.360 -0.082 RESID 70 (P): C 180.963 180.963 178.643 2.320 RESID 70 (P): CA 66.590 66.590 65.880 0.710 RESID 70 (P): CB 30.902 30.902 31.248 -0.346 RESID 71 (L): N 119.953 119.953 120.841 -0.888 RESID 71 (L): HA 3.817 3.817 4.479 -0.662 RESID 71 (L): C 176.465 176.465 178.358 -1.893 RESID 71 (L): CA 158.320 158.320 57.558 100.762 RESID 71 (L): CB 41.354 41.354 41.931 -0.577 RESID 71 (L): H 7.927 7.927 7.760 0.167 RESID 72 (F): N 120.155 120.155 120.238 -0.083 RESID 72 (F): HA 3.179 3.179 3.782 -0.603 RESID 72 (F): C 176.121 176.121 177.100 -0.979 RESID 72 (F): CA 62.036 62.036 61.981 0.055 RESID 72 (F): CB 39.907 39.907 39.163 0.744 RESID 72 (F): H 7.990 7.990 8.737 -0.747 RESID 73 (Q): N 116.352 116.352 117.223 -0.871 RESID 73 (Q): HA 3.539 3.539 3.838 -0.299 RESID 73 (Q): C 177.978 177.978 178.714 -0.736 RESID 73 (Q): CA 58.269 58.269 58.356 -0.087 RESID 73 (Q): CB 28.275 28.275 27.820 0.455 RESID 73 (Q): H 9.016 9.016 8.776 0.240 RESID 74 (G): N 107.774 107.774 108.603 -0.829 RESID 74 (G): C 175.863 175.863 176.216 -0.353 RESID 74 (G): CA 47.371 47.371 46.906 0.465 RESID 74 (G): H 8.024 8.024 8.084 -0.060 RESID 75 (I): N 124.254 124.254 122.392 1.862 RESID 75 (I): HA 3.050 3.050 3.395 -0.345 RESID 75 (I): C 178.632 178.632 177.705 0.927 RESID 75 (I): CA 65.480 65.480 65.004 0.476 RESID 75 (I): CB 38.040 38.040 37.362 0.678 RESID 75 (I): H 8.212 8.212 8.200 0.012 RESID 76 (K): N 119.953 119.953 119.939 0.014 RESID 76 (K): HA 3.304 3.304 3.627 -0.323 RESID 76 (K): C 177.897 177.897 178.271 -0.374 RESID 76 (K): CA 59.880 59.880 59.663 0.217 RESID 76 (K): CB 32.340 32.340 31.992 0.348 RESID 77 (D): N 115.846 115.846 115.974 -0.128 RESID 77 (D): HA 4.485 4.485 4.520 -0.035 RESID 77 (D): C 178.849 178.849 177.812 1.037 RESID 77 (D): CA 56.370 56.370 56.050 0.320 RESID 77 (D): CB 41.310 41.310 41.222 0.088 RESID 78 (S): N 113.177 113.177 114.777 -1.600 RESID 78 (S): HA 4.743 4.743 4.425 0.318 RESID 78 (S): C 174.649 174.649 175.396 -0.747 RESID 78 (S): CA 64.730 64.730 60.099 4.631 RESID 78 (S): CB 60.090 60.090 64.156 -4.066 RESID 78 (S): H 8.277 8.277 8.159 0.118 RESID 79 (L): N 121.498 121.498 120.773 0.725 RESID 79 (L): HA 4.834 4.834 4.388 0.446 RESID 79 (L): C 176.270 176.270 178.364 -2.094 RESID 79 (L): CA 54.140 54.140 55.475 -1.335 RESID 79 (L): CB 39.170 39.170 42.399 -3.229 RESID 79 (L): H 7.010 7.010 7.612 -0.602 RESID 80 (G): N 109.713 109.713 108.295 1.418 RESID 80 (G): C 173.710 173.710 173.680 0.030 RESID 80 (G): CA 46.360 46.360 46.705 -0.345 RESID 80 (G): H 7.500 7.500 7.917 -0.417 RESID 81 (F): N 122.163 122.163 120.395 1.768 RESID 81 (F): HA 5.052 5.052 4.934 0.118 RESID 81 (F): C 174.406 174.406 172.875 1.531 RESID 81 (F): CA 57.290 57.290 57.838 -0.548 RESID 81 (F): CB 40.680 40.680 42.045 -1.365 RESID 81 (F): H 8.005 8.005 8.051 -0.046 RESID 82 (Q): N 126.999 126.999 124.272 2.727 RESID 82 (Q): HA 4.886 4.886 4.659 0.227 RESID 82 (Q): C 172.761 172.761 173.207 -0.446 RESID 82 (Q): CA 54.270 54.270 53.259 1.011 RESID 82 (Q): CB 32.570 32.570 31.412 1.159 RESID 82 (Q): H 9.563 9.563 8.471 1.092 RESID 83 (P): HA 4.374 4.374 4.380 -0.006 RESID 83 (P): C 178.201 178.201 176.143 2.058 RESID 83 (P): CA 63.796 63.796 63.578 0.218 RESID 83 (P): CB 31.883 31.883 32.326 -0.443 RESID 84 (N): N 117.556 117.556 114.285 3.271 RESID 84 (N): HA 4.782 4.782 4.718 0.064 RESID 84 (N): C 173.437 173.437 174.032 -0.595 RESID 84 (N): CA 52.580 52.580 51.694 0.886 RESID 84 (N): CB 39.390 39.390 37.901 1.489 RESID 84 (N): H 8.535 8.535 8.269 0.266 RESID 85 (L): N 125.064 125.064 123.149 1.915 RESID 85 (L): HA 4.041 4.041 4.254 -0.213 RESID 85 (L): C 175.826 175.826 175.647 0.179 RESID 85 (L): CA 55.888 55.888 55.545 0.343 RESID 85 (L): CB 42.451 42.451 42.659 -0.208 RESID 85 (L): H 7.241 7.241 7.415 -0.174 RESID 86 (R): N 129.319 129.319 124.257 5.062 RESID 86 (R): HA 5.776 5.776 5.497 0.279 RESID 86 (R): C 175.521 175.521 175.502 0.019 RESID 86 (R): CA 54.547 54.547 54.738 -0.191 RESID 86 (R): CB 32.947 32.947 33.769 -0.822 RESID 87 (Y): N 118.245 118.245 119.387 -1.142 RESID 87 (Y): HA 6.749 6.749 6.131 0.618 RESID 87 (Y): C 172.904 172.904 173.796 -0.892 RESID 87 (Y): CA 55.258 55.258 56.365 -1.107 RESID 87 (Y): CB 44.978 44.978 41.257 3.721 RESID 87 (Y): H 8.870 8.870 8.237 0.633 RESID 88 (G): N 108.645 108.645 104.845 3.800 RESID 88 (G): C 172.706 172.706 171.780 0.926 RESID 88 (G): CA 43.718 43.718 44.293 -0.575 RESID 88 (G): H 8.960 8.960 8.181 0.779 RESID 89 (V): N 118.644 118.644 120.176 -1.532 RESID 89 (V): HA 5.062 5.062 4.876 0.186 RESID 89 (V): C 173.120 173.120 174.293 -1.173 RESID 89 (V): CA 60.900 60.900 61.463 -0.563 RESID 89 (V): CB 36.482 36.482 35.912 0.570 RESID 89 (V): H 7.542 7.542 8.652 -1.110 RESID 90 (I): N 125.753 125.753 125.286 0.467 RESID 90 (I): HA 3.872 3.872 4.313 -0.441 RESID 90 (I): C 172.415 172.415 173.806 -1.391 RESID 90 (I): CA 60.913 60.913 59.575 1.338 RESID 90 (I): CB 39.908 39.908 40.258 -0.350 RESID 90 (I): H 8.791 8.791 8.884 -0.093 RESID 91 (A): N 130.575 130.575 129.456 1.119 RESID 91 (A): HA 5.085 5.085 5.630 -0.545 RESID 91 (A): C 174.101 174.101 174.917 -0.816 RESID 91 (A): CA 48.820 48.820 49.085 -0.265 RESID 91 (A): CB 22.050 22.050 22.939 -0.889 RESID 91 (A): H 9.323 9.323 8.950 0.373 RESID 92 (L): N 125.621 125.621 122.186 3.435 RESID 92 (L): HA 4.746 4.746 5.245 -0.499 RESID 92 (L): C 178.320 178.320 175.506 2.814 RESID 92 (L): CA 56.910 56.910 53.395 3.515 RESID 92 (L): CB 43.450 43.450 45.955 -2.505 RESID 92 (L): H 8.038 8.038 8.175 -0.137 RESID 93 (G): N 112.841 112.841 110.639 2.202 RESID 93 (G): C 174.247 174.247 171.620 2.627 RESID 93 (G): CA 46.810 46.810 45.879 0.931 RESID 93 (G): H 8.693 8.693 8.617 0.076 RESID 94 (D): N 123.084 123.084 120.771 2.313 RESID 94 (D): HA 5.598 5.598 5.498 0.100 RESID 94 (D): C 176.405 176.405 176.520 -0.115 RESID 94 (D): CA 54.740 54.740 52.966 1.774 RESID 94 (D): CB 43.760 43.760 43.815 -0.055 RESID 95 (S): N 126.113 126.113 119.685 6.428 RESID 95 (S): HA 3.913 3.913 3.968 -0.055 RESID 95 (S): C 175.379 175.379 175.497 -0.118 RESID 95 (S): CA 60.450 60.450 59.370 1.080 RESID 95 (S): CB 61.450 61.450 62.892 -1.442 RESID 95 (S): H 9.350 9.350 9.414 -0.064 RESID 96 (S): N 120.350 120.350 116.511 3.839 RESID 96 (S): HA 4.095 4.095 4.249 -0.154 RESID 96 (S): C 174.154 174.154 173.956 0.198 RESID 96 (S): CA 60.532 60.532 60.127 0.405 RESID 96 (S): CB 62.714 62.714 63.128 -0.414 RESID 96 (S): H 9.232 9.232 8.369 0.863 RESID 97 (Y): N 121.261 121.261 118.627 2.634 RESID 97 (Y): HA 4.317 4.317 4.623 -0.306 RESID 97 (Y): C 175.741 175.741 176.465 -0.724 RESID 97 (Y): CA 57.308 57.308 57.094 0.214 RESID 97 (Y): CB 38.578 38.578 41.354 -2.776 RESID 97 (Y): H 7.867 7.867 7.425 0.442 RESID 98 (V): N 119.295 119.295 119.547 -0.252 RESID 98 (V): HA 3.880 3.880 4.060 -0.180 RESID 98 (V): C 177.551 177.551 175.588 1.963 RESID 98 (V): CA 65.000 65.000 64.031 0.968 RESID 98 (V): CB 31.975 31.975 31.551 0.424 RESID 98 (V): H 8.287 8.287 8.616 -0.329 RESID 99 (N): N 118.985 118.985 118.866 0.119 RESID 99 (N): HA 5.057 5.057 4.882 0.175 RESID 99 (N): C 177.463 177.463 173.890 3.573 RESID 99 (N): CA 52.526 52.526 52.298 0.228 RESID 99 (N): CB 37.406 37.406 38.992 -1.586 RESID 99 (N): H 8.312 8.312 7.744 0.568 RESID 100 (F): N 127.036 127.036 123.572 3.464 RESID 100 (F): HA 5.103 5.103 4.378 0.725 RESID 100 (F): C 175.806 175.806 175.670 0.136 RESID 100 (F): CA 57.180 57.180 59.176 -1.996 RESID 100 (F): CB 39.179 39.179 39.231 -0.052 RESID 100 (F): H 8.144 8.144 7.999 0.145 RESID 101 (C): N 120.536 120.536 123.937 -3.401 RESID 101 (C): HA 3.505 3.505 3.688 -0.183 RESID 101 (C): C 175.061 175.061 175.585 -0.524 RESID 101 (C): CA 63.460 63.460 59.934 3.526 RESID 101 (C): CB 25.123 25.123 25.506 -0.383 RESID 101 (C): H 9.459 9.459 8.906 0.553 RESID 102 (N): N 115.763 115.763 119.115 -3.352 RESID 102 (N): HA 4.222 4.222 4.397 -0.175 RESID 102 (N): C 177.024 177.024 176.849 0.175 RESID 102 (N): CA 56.919 56.919 55.858 1.061 RESID 102 (N): CB 39.207 39.207 38.528 0.679 RESID 102 (N): H 7.188 7.188 8.259 -1.071 RESID 103 (G): N 109.259 109.259 106.649 2.610 RESID 103 (G): C 174.936 174.936 175.848 -0.912 RESID 103 (G): CA 46.868 46.868 46.917 -0.049 RESID 103 (G): H 9.310 9.310 8.369 0.941 RESID 104 (G): N 107.133 107.133 110.129 -2.996 RESID 104 (G): C 174.918 174.918 176.236 -1.318 RESID 104 (G): CA 47.125 47.125 46.410 0.716 RESID 104 (G): H 6.864 6.864 7.516 -0.652 RESID 105 (K): N 120.477 120.477 122.851 -2.374 RESID 105 (K): HA 3.909 3.909 4.081 -0.172 RESID 105 (K): C 179.483 179.483 179.287 0.196 RESID 105 (K): CA 60.559 60.559 59.654 0.904 RESID 105 (K): CB 32.086 32.086 32.328 -0.242 RESID 106 (Q): N 119.776 119.776 118.583 1.193 RESID 106 (Q): HA 4.176 4.176 4.038 0.138 RESID 106 (Q): C 179.395 179.395 178.226 1.169 RESID 106 (Q): CA 59.116 59.116 59.107 0.009 RESID 106 (Q): CB 29.337 29.337 28.616 0.721 RESID 106 (Q): H 8.516 8.516 8.008 0.508 RESID 107 (F): N 123.271 123.271 119.674 3.597 RESID 107 (F): HA 4.212 4.212 4.309 -0.097 RESID 107 (F): C 178.316 178.316 177.254 1.062 RESID 107 (F): CA 62.570 62.570 61.000 1.570 RESID 107 (F): CB 39.919 39.919 39.233 0.686 RESID 107 (F): H 7.746 7.746 7.687 0.059 RESID 108 (D): N 117.940 117.940 120.244 -2.304 RESID 108 (D): HA 4.377 4.377 4.509 -0.132 RESID 108 (D): C 177.416 177.416 178.132 -0.716 RESID 108 (D): CA 58.469 58.469 57.246 1.223 RESID 108 (D): CB 44.090 44.090 41.246 2.844 RESID 109 (A): N 118.985 118.985 122.871 -3.886 RESID 109 (A): HA 4.060 4.060 3.999 0.061 RESID 109 (A): C 180.599 180.599 179.233 1.366 RESID 109 (A): CA 55.118 55.118 55.285 -0.167 RESID 109 (A): CB 18.137 18.137 18.622 -0.485 RESID 109 (A): H 8.290 8.290 8.234 0.056 RESID 110 (L): N 120.842 120.842 118.079 2.763 RESID 110 (L): HA 4.086 4.086 3.818 0.268 RESID 110 (L): C 177.909 177.909 177.305 0.604 RESID 110 (L): CA 57.797 57.797 57.428 0.369 RESID 110 (L): CB 41.679 41.679 41.647 0.032 RESID 110 (L): H 7.749 7.749 7.874 -0.125 RESID 111 (L): N 117.658 117.658 114.377 3.281 RESID 111 (L): HA 3.713 3.713 4.086 -0.373 RESID 111 (L): C 179.924 179.924 178.923 1.001 RESID 111 (L): CA 58.212 58.212 56.157 2.055 RESID 111 (L): CB 38.962 38.962 41.803 -2.841 RESID 111 (L): H 7.737 7.737 7.299 0.438 RESID 112 (Q): N 119.073 119.073 119.500 -0.427 RESID 112 (Q): HA 4.142 4.142 4.116 0.026 RESID 112 (Q): C 181.257 181.257 178.661 2.596 RESID 112 (Q): CA 58.985 58.985 57.711 1.274 RESID 112 (Q): CB 29.368 29.368 28.198 1.170 RESID 112 (Q): H 8.462 8.462 7.955 0.507 RESID 113 (E): N 123.470 123.470 118.970 4.500 RESID 113 (E): HA 4.193 4.193 4.107 0.086 RESID 113 (E): C 178.068 178.068 177.886 0.182 RESID 113 (E): CA 59.243 59.243 58.140 1.103 RESID 113 (E): CB 29.288 29.288 29.585 -0.297 RESID 114 (Q): N 117.862 117.862 116.366 1.496 RESID 114 (Q): HA 4.599 4.599 4.553 0.046 RESID 114 (Q): C 174.545 174.545 175.141 -0.596 RESID 114 (Q): CA 56.487 56.487 55.531 0.956 RESID 114 (Q): CB 25.764 25.764 30.936 -5.172 RESID 114 (Q): H 7.510 7.510 7.481 0.029 RESID 115 (S): N 109.754 109.754 112.462 -2.708 RESID 115 (S): HA 4.193 4.193 4.115 0.078 RESID 115 (S): C 172.384 172.384 173.356 -0.972 RESID 115 (S): CA 60.405 60.405 58.714 1.691 RESID 115 (S): CB 61.365 61.365 62.000 -0.635 RESID 115 (S): H 7.942 7.942 7.949 -0.007 RESID 116 (A): N 121.647 121.647 123.593 -1.946 RESID 116 (A): HA 4.803 4.803 4.265 0.538 RESID 116 (A): C 176.827 176.827 176.639 0.188 RESID 116 (A): CA 51.772 51.772 52.949 -1.177 RESID 116 (A): CB 21.370 21.370 19.744 1.626 RESID 116 (A): H 7.798 7.798 7.701 0.097 RESID 117 (Q): N 118.679 118.679 119.351 -0.672 RESID 117 (Q): HA 4.611 4.611 4.682 -0.071 RESID 117 (Q): C 173.863 173.863 175.045 -1.182 RESID 117 (Q): CA 54.672 54.672 54.312 0.360 RESID 117 (Q): CB 30.843 30.843 31.194 -0.351 RESID 117 (Q): H 8.591 8.591 8.747 -0.156 RESID 118 (R): N 128.711 128.711 126.463 2.248 RESID 118 (R): HA 3.359 3.359 3.843 -0.484 RESID 118 (R): C 176.859 176.859 176.595 0.264 RESID 118 (R): CA 56.149 56.149 56.749 -0.600 RESID 118 (R): CB 30.320 30.320 30.350 -0.030 RESID 119 (V): N 132.609 132.609 127.622 4.987 RESID 119 (V): HA 4.128 4.128 4.217 -0.089 RESID 119 (V): C 176.801 176.801 174.514 2.287 RESID 119 (V): CA 62.278 62.278 62.283 -0.005 RESID 119 (V): CB 32.689 32.689 30.649 2.040 RESID 119 (V): H 9.568 9.568 8.792 0.776 RESID 120 (G): N 116.879 116.879 106.970 9.909 RESID 120 (G): C 172.806 172.806 172.050 0.756 RESID 120 (G): CA 44.087 44.087 44.824 -0.737 RESID 120 (G): H 8.771 8.771 7.274 1.497 RESID 121 (E): N 119.353 119.353 118.536 0.817 RESID 121 (E): HA 4.671 4.671 4.761 -0.090 RESID 121 (E): C 177.354 177.354 175.812 1.542 RESID 121 (E): CA 54.568 54.568 54.623 -0.055 RESID 121 (E): CB 31.658 31.658 32.245 -0.587 RESID 122 (M): N 123.600 123.600 124.457 -0.857 RESID 122 (M): HA 4.469 4.469 4.702 -0.233 RESID 122 (M): C 175.555 175.555 175.439 0.116 RESID 122 (M): CA 56.925 56.925 55.980 0.945 RESID 122 (M): CB 34.256 34.256 33.118 1.138 RESID 122 (M): H 8.917 8.917 8.726 0.191 RESID 123 (L): N 130.351 130.351 128.135 2.216 RESID 123 (L): HA 4.348 4.348 4.477 -0.129 RESID 123 (L): C 173.492 173.492 174.723 -1.231 RESID 123 (L): CA 53.800 53.800 54.051 -0.251 RESID 123 (L): CB 41.185 41.185 43.061 -1.876 RESID 123 (L): H 7.667 7.667 8.343 -0.676 RESID 124 (L): N 127.925 127.925 127.250 0.675 RESID 124 (L): HA 5.059 5.059 4.748 0.311 RESID 124 (L): C 176.395 176.395 176.437 -0.042 RESID 124 (L): CA 54.190 54.190 53.268 0.922 RESID 124 (L): CB 41.240 41.240 42.017 -0.777 RESID 124 (L): H 8.385 8.385 8.344 0.041 RESID 125 (I): N 125.353 125.353 124.588 0.765 RESID 125 (I): HA 4.168 4.168 4.158 0.010 RESID 125 (I): C 173.620 173.620 174.756 -1.136 RESID 125 (I): CA 61.563 61.563 61.402 0.161 RESID 125 (I): CB 39.350 39.350 39.383 -0.033 RESID 125 (I): H 8.991 8.991 8.694 0.297 RESID 126 (D): N 126.912 126.912 127.174 -0.262 RESID 126 (D): HA 5.057 5.057 5.356 -0.299 RESID 126 (D): C 177.281 177.281 176.446 0.835 RESID 126 (D): CA 51.650 51.650 52.494 -0.844 RESID 126 (D): CB 42.040 42.040 42.583 -0.543 RESID 127 (A): N 131.253 131.253 130.323 0.930 RESID 127 (A): HA 4.319 4.319 4.508 -0.189 RESID 127 (A): C 178.727 178.727 178.264 0.463 RESID 127 (A): CA 54.820 54.820 54.249 0.571 RESID 127 (A): CB 19.130 19.130 19.062 0.068 RESID 127 (A): H 10.021 10.021 8.766 1.255 RESID 128 (S): N 111.765 111.765 112.280 -0.515 RESID 128 (S): HA 4.208 4.208 4.440 -0.232 RESID 128 (S): C 174.873 174.873 174.627 0.246 RESID 128 (S): CA 62.010 62.010 60.361 1.649 RESID 128 (S): CB 63.330 63.330 63.460 -0.130 RESID 128 (S): H 8.402 8.402 8.209 0.193 RESID 129 (E): N 119.983 119.983 119.818 0.165 RESID 129 (E): HA 4.474 4.474 4.391 0.083 RESID 129 (E): C 176.030 176.030 175.845 0.185 RESID 129 (E): CA 56.407 56.407 56.497 -0.090 RESID 129 (E): CB 32.430 32.430 31.758 0.672 RESID 130 (N): N 116.806 116.806 118.237 -1.431 RESID 130 (N): HA 5.245 5.245 5.117 0.128 RESID 130 (N): C 171.685 171.685 173.833 -2.148 RESID 130 (N): CA 51.020 51.020 50.337 0.682 RESID 130 (N): CB 40.180 40.180 40.577 -0.397 RESID 130 (N): H 8.440 8.440 8.193 0.247 RESID 131 (P): HA 4.564 4.564 4.689 -0.125 RESID 131 (P): C 176.382 176.382 176.310 0.072 RESID 131 (P): CA 63.853 63.853 63.617 0.236 RESID 131 (P): CB 32.247 32.247 32.100 0.147 RESID 132 (E): N 120.155 120.155 119.711 0.444 RESID 132 (E): HA 5.107 5.107 4.896 0.211 RESID 132 (E): C 174.629 174.629 174.944 -0.315 RESID 132 (E): CA 53.055 53.055 52.715 0.340 RESID 132 (E): CB 29.318 29.318 30.547 -1.229 RESID 133 (P): HA 4.000 4.000 4.063 -0.063 RESID 133 (P): C 177.798 177.798 178.474 -0.676 RESID 133 (P): CA 65.684 65.684 65.999 -0.315 RESID 133 (P): CB 31.833 31.833 31.784 0.049 RESID 134 (E): N 123.048 123.048 118.092 4.956 RESID 134 (E): HA 5.300 5.300 3.936 1.364 RESID 134 (E): C 178.429 178.429 178.323 0.106 RESID 134 (E): CA 57.494 57.494 59.743 -2.249 RESID 134 (E): CB 26.760 26.760 29.089 -2.329 RESID 135 (T): N 113.971 113.971 110.123 3.848 RESID 135 (T): HA 4.176 4.176 4.242 -0.066 RESID 135 (T): C 176.490 176.490 176.286 0.204 RESID 135 (T): CA 64.979 64.979 64.606 0.372 RESID 135 (T): CB 69.064 69.064 68.748 0.317 RESID 135 (T): H 8.025 8.025 7.992 0.033 RESID 136 (E): N 119.297 119.297 120.506 -1.209 RESID 136 (E): HA 4.600 4.600 4.607 -0.007 RESID 136 (E): C 178.528 178.528 176.217 2.311 RESID 136 (E): CA 56.407 56.407 56.372 0.035 RESID 136 (E): CB 32.221 32.221 30.606 1.615 RESID 137 (S): N 117.339 117.339 114.073 3.266 RESID 137 (S): HA 4.019 4.019 4.667 -0.648 RESID 137 (S): C 175.727 175.727 175.995 -0.268 RESID 137 (S): CA 62.337 62.337 59.565 2.772 RESID 137 (S): CB 61.527 61.527 65.734 -4.207 RESID 137 (S): H 8.905 8.905 8.016 0.889 RESID 138 (N): N 124.278 124.278 123.195 1.083 RESID 138 (N): HA 4.621 4.621 4.796 -0.175 RESID 138 (N): C 175.787 175.787 175.145 0.642 RESID 138 (N): CA 57.690 57.690 57.622 0.068 RESID 138 (N): CB 34.196 34.196 36.154 -1.958 RESID 138 (N): H 8.481 8.481 8.834 -0.353 RESID 139 (P): HA 4.469 4.469 4.304 0.165 RESID 139 (P): C 180.133 180.133 178.491 1.642 RESID 139 (P): CA 65.698 65.698 65.883 -0.186 RESID 139 (P): CB 30.591 30.591 31.494 -0.902 RESID 140 (W): N 120.294 120.294 119.201 1.093 RESID 140 (W): HA 4.341 4.341 4.416 -0.075 RESID 140 (W): C 179.336 179.336 177.947 1.389 RESID 140 (W): CA 62.303 62.303 60.862 1.441 RESID 140 (W): CB 30.884 30.884 29.470 1.414 RESID 140 (W): H 7.067 7.067 7.986 -0.919 RESID 141 (V): N 123.735 123.735 118.116 5.619 RESID 141 (V): HA 3.763 3.763 3.752 0.011 RESID 141 (V): C 177.493 177.493 178.542 -1.049 RESID 141 (V): CA 66.720 66.720 66.763 -0.043 RESID 141 (V): CB 31.420 31.420 31.162 0.258 RESID 141 (V): H 9.699 9.699 8.566 1.133 RESID 142 (E): N 120.710 120.710 119.881 0.829 RESID 142 (E): HA 3.752 3.752 3.993 -0.241 RESID 142 (E): C 178.906 178.906 178.739 0.167 RESID 142 (E): CA 59.516 59.516 59.795 -0.279 RESID 142 (E): CB 29.579 29.579 29.542 0.037 RESID 143 (Q): N 115.452 115.452 120.351 -4.899 RESID 143 (Q): HA 4.333 4.333 4.052 0.281 RESID 143 (Q): C 177.691 177.691 177.409 0.282 RESID 143 (Q): CA 59.232 59.232 59.316 -0.084 RESID 143 (Q): CB 28.564 28.564 29.036 -0.472 RESID 144 (W): N 127.610 127.610 122.297 5.313 RESID 144 (W): HA 3.355 3.355 4.068 -0.713 RESID 144 (W): C 178.191 178.191 178.848 -0.657 RESID 144 (W): CA 62.853 62.853 60.895 1.958 RESID 144 (W): CB 28.564 28.564 28.846 -0.283 RESID 144 (W): H 9.263 9.263 8.696 0.567 RESID 145 (G): N 129.700 129.700 105.058 24.642 RESID 145 (G): C 177.335 177.335 175.252 2.083 RESID 145 (G): CA 46.801 46.801 47.261 -0.460 RESID 145 (G): H 8.841 8.841 8.767 0.074 RESID 146 (T): N 111.360 111.360 112.991 -1.631 RESID 146 (T): HA 4.329 4.329 4.105 0.224 RESID 146 (T): C 175.550 175.550 175.737 -0.187 RESID 146 (T): CA 63.380 63.380 64.521 -1.141 RESID 146 (T): CB 69.764 69.764 68.694 1.070 RESID 146 (T): H 7.543 7.543 7.640 -0.097 RESID 147 (L): N 121.255 121.255 120.042 1.213 RESID 147 (L): HA 4.070 4.070 4.255 -0.185 RESID 147 (L): C 177.137 177.137 176.329 0.808 RESID 147 (L): CA 54.603 54.603 54.532 0.071 RESID 147 (L): CB 41.165 41.165 42.138 -0.973 RESID 147 (L): H 7.471 7.471 7.376 0.095 RESID 148 (L): N 117.751 117.751 119.339 -1.588 RESID 148 (L): HA 3.726 3.726 3.689 0.037 RESID 148 (L): C 175.594 175.594 177.216 -1.622 RESID 148 (L): CA 53.829 53.829 54.607 -0.778 RESID 148 (L): CB 39.700 39.700 40.811 -1.111 RESID 148 (L): H 6.483 6.483 7.010 -0.527 N HA C CA CB H RESID 3 (E): 2.833 -0.083 -0.382 0.663 -0.844 ----- RESID 4 (I): -4.440 0.078 0.182 2.078 4.408 -0.128 RESID 5 (G): 6.534 ----- -1.065 0.499 ----- 0.432 RESID 6 (I): 2.112 0.555 -0.543 0.133 -0.145 0.437 RESID 7 (F): 0.686 -0.343 -0.445 1.201 1.470 -0.042 RESID 8 (V): 1.082 -0.200 -0.425 2.180 -0.840 -1.081 RESID 9 (G): 3.251 ----- -1.674 0.246 ----- 1.230 RESID 10 (T): -2.151 0.137 -2.033 -0.582 0.794 -1.193 RESID 11 (M): 7.779 -0.066 1.561 0.096 -0.803 2.076 RESID 12 (Y): 2.325 0.223 0.149 -1.639 -1.007 0.812 RESID 13 (G): 2.063 ----- 1.337 0.450 ----- 0.175 RESID 14 (N): 10.486 -0.059 1.532 2.105 -0.081 2.427 RESID 15 (S): 5.405 -0.392 0.069 2.069 0.717 3.024 RESID 16 (L): -4.650 -0.072 -1.213 0.017 0.004 -1.258 RESID 17 (L): 2.587 0.145 1.202 0.659 -0.473 -0.432 RESID 18 (V): 0.369 -0.366 0.355 1.014 0.546 0.585 RESID 19 (A): 0.546 -0.154 -1.183 0.072 2.403 0.338 RESID 20 (E): 0.760 0.131 1.699 0.051 -0.447 ----- RESID 21 (E): 3.338 -0.055 0.558 0.375 -0.056 ----- RESID 22 (A): -0.569 0.047 -0.281 -0.863 -0.107 -0.117 RESID 23 (E): 0.984 -0.505 -0.246 0.819 -0.683 ----- RESID 24 (A): 0.433 -0.033 1.166 0.369 -0.224 -0.187 RESID 25 (I): 2.408 0.041 0.363 -0.544 1.078 -0.691 RESID 26 (L): -0.532 0.073 0.648 -0.261 -0.559 0.095 RESID 27 (T): 2.535 0.308 1.672 -0.571 0.051 0.649 RESID 28 (A): 2.679 0.079 0.198 0.389 -0.550 -0.349 RESID 29 (Q): 1.131 -0.014 -0.244 0.494 0.151 -0.689 RESID 30 (G): 1.588 ----- 0.086 -0.289 ----- 0.387 RESID 31 (H): -0.135 0.261 0.568 -0.392 1.433 -0.163 RESID 32 (K): 2.786 0.020 -0.224 -0.224 -1.870 ----- RESID 33 (A): 4.928 0.298 -0.317 -1.014 -0.008 0.426 RESID 34 (T): 1.692 -0.259 -1.890 -0.070 1.025 -0.623 RESID 35 (V): 0.571 -0.015 -0.624 -0.622 0.314 -0.207 RESID 36 (F): 1.974 -0.213 -0.900 1.069 -0.062 0.304 RESID 37 (E): 2.418 0.216 0.237 -1.582 1.220 ----- RESID 38 (D): 0.997 -0.134 -0.229 3.492 -0.549 ----- RESID 39 (P): ----- -0.007 0.261 -0.052 0.584 ----- RESID 40 (E): 2.588 0.085 1.250 -3.409 -0.007 ----- RESID 41 (L): 7.020 -0.625 2.758 1.735 -1.576 0.419 RESID 42 (S): -5.459 -0.274 2.374 0.878 -2.252 -0.082 RESID 43 (D): -0.418 0.182 -0.956 1.233 3.236 ----- RESID 44 (W): -1.862 -0.276 -0.880 0.908 0.621 -0.333 RESID 45 (L): -6.616 0.055 0.147 -0.467 0.341 -1.071 RESID 46 (P): ----- 0.099 -2.081 0.155 0.592 ----- RESID 47 (Y): -4.044 -0.176 -2.128 -0.516 0.978 0.250 RESID 48 (Q): -1.628 -0.082 -2.216 1.025 2.512 -0.216 RESID 49 (D): -0.046 0.109 0.513 -2.712 -0.882 ----- RESID 50 (K): 8.134 -0.107 -2.217 -0.861 -1.408 ----- RESID 51 (Y): 2.917 0.462 0.605 -0.908 -0.082 -0.114 RESID 52 (V): -1.620 0.289 0.219 -1.291 0.328 -0.312 RESID 53 (L): 4.829 -0.546 0.842 -1.786 -1.321 0.166 RESID 54 (V): 5.114 -0.362 -0.733 0.378 -1.456 -0.238 RESID 55 (V): -0.621 0.318 -0.232 -1.646 0.494 -0.580 RESID 56 (T): -5.418 1.076 -0.330 -1.955 -2.200 -0.379 RESID 57 (S): 11.816 -0.009 0.549 0.270 -1.958 -0.463 RESID 58 (T): -7.257 -0.789 -0.890 0.336 0.722 -1.755 RESID 59 (T): 5.492 -1.130 -1.671 -2.349 -0.751 0.178 RESID 60 (G): -2.219 ----- 1.037 0.651 ----- -0.498 RESID 61 (Q): -0.352 -0.058 -0.115 1.039 -2.549 0.879 RESID 62 (G): -0.933 ----- -0.332 1.050 ----- 0.477 RESID 63 (D): 1.413 -0.310 1.155 1.438 -1.278 ----- RESID 64 (L): -1.605 0.096 -1.485 -2.078 0.633 -0.109 RESID 65 (P): ----- -0.227 -0.136 -0.362 0.099 ----- RESID 66 (D): -1.408 -0.238 1.509 1.649 -0.282 ----- RESID 67 (S): -0.286 0.092 0.771 0.178 0.291 0.595 RESID 68 (I): 0.813 0.695 -1.146 -0.194 3.526 -0.014 RESID 69 (V): 3.334 -0.055 -0.204 -0.815 0.683 -0.769 RESID 70 (P): ----- -0.082 2.320 0.710 -0.346 ----- RESID 71 (L): -0.888 -0.662 -1.893 100.762 -0.577 0.167 RESID 72 (F): -0.083 -0.603 -0.979 0.055 0.744 -0.747 RESID 73 (Q): -0.871 -0.299 -0.736 -0.087 0.455 0.240 RESID 74 (G): -0.829 ----- -0.353 0.465 ----- -0.060 RESID 75 (I): 1.862 -0.345 0.927 0.476 0.678 0.012 RESID 76 (K): 0.014 -0.323 -0.374 0.217 0.348 ----- RESID 77 (D): -0.128 -0.035 1.037 0.320 0.088 ----- RESID 78 (S): -1.600 0.318 -0.747 4.631 -4.066 0.118 RESID 79 (L): 0.725 0.446 -2.094 -1.335 -3.229 -0.602 RESID 80 (G): 1.418 ----- 0.030 -0.345 ----- -0.417 RESID 81 (F): 1.768 0.118 1.531 -0.548 -1.365 -0.046 RESID 82 (Q): 2.727 0.227 -0.446 1.011 1.159 1.092 RESID 83 (P): ----- -0.006 2.058 0.218 -0.443 ----- RESID 84 (N): 3.271 0.064 -0.595 0.886 1.489 0.266 RESID 85 (L): 1.915 -0.213 0.179 0.343 -0.208 -0.174 RESID 86 (R): 5.062 0.279 0.019 -0.191 -0.822 ----- RESID 87 (Y): -1.142 0.618 -0.892 -1.107 3.721 0.633 RESID 88 (G): 3.800 ----- 0.926 -0.575 ----- 0.779 RESID 89 (V): -1.532 0.186 -1.173 -0.563 0.570 -1.110 RESID 90 (I): 0.467 -0.441 -1.391 1.338 -0.350 -0.093 RESID 91 (A): 1.119 -0.545 -0.816 -0.265 -0.889 0.373 RESID 92 (L): 3.435 -0.499 2.814 3.515 -2.505 -0.137 RESID 93 (G): 2.202 ----- 2.627 0.931 ----- 0.076 RESID 94 (D): 2.313 0.100 -0.115 1.774 -0.055 ----- RESID 95 (S): 6.428 -0.055 -0.118 1.080 -1.442 -0.064 RESID 96 (S): 3.839 -0.154 0.198 0.405 -0.414 0.863 RESID 97 (Y): 2.634 -0.306 -0.724 0.214 -2.776 0.442 RESID 98 (V): -0.252 -0.180 1.963 0.968 0.424 -0.329 RESID 99 (N): 0.119 0.175 3.573 0.228 -1.586 0.568 RESID 100 (F): 3.464 0.725 0.136 -1.996 -0.052 0.145 RESID 101 (C): -3.401 -0.183 -0.524 3.526 -0.383 0.553 RESID 102 (N): -3.352 -0.175 0.175 1.061 0.679 -1.071 RESID 103 (G): 2.610 ----- -0.912 -0.049 ----- 0.941 RESID 104 (G): -2.996 ----- -1.318 0.716 ----- -0.652 RESID 105 (K): -2.374 -0.172 0.196 0.904 -0.242 ----- RESID 106 (Q): 1.193 0.138 1.169 0.009 0.721 0.508 RESID 107 (F): 3.597 -0.097 1.062 1.570 0.686 0.059 RESID 108 (D): -2.304 -0.132 -0.716 1.223 2.844 ----- RESID 109 (A): -3.886 0.061 1.366 -0.167 -0.485 0.056 RESID 110 (L): 2.763 0.268 0.604 0.369 0.032 -0.125 RESID 111 (L): 3.281 -0.373 1.001 2.055 -2.841 0.438 RESID 112 (Q): -0.427 0.026 2.596 1.274 1.170 0.507 RESID 113 (E): 4.500 0.086 0.182 1.103 -0.297 ----- RESID 114 (Q): 1.496 0.046 -0.596 0.956 -5.172 0.029 RESID 115 (S): -2.708 0.078 -0.972 1.691 -0.635 -0.007 RESID 116 (A): -1.946 0.538 0.188 -1.177 1.626 0.097 RESID 117 (Q): -0.672 -0.071 -1.182 0.360 -0.351 -0.156 RESID 118 (R): 2.248 -0.484 0.264 -0.600 -0.030 ----- RESID 119 (V): 4.987 -0.089 2.287 -0.005 2.040 0.776 RESID 120 (G): 9.909 ----- 0.756 -0.737 ----- 1.497 RESID 121 (E): 0.817 -0.090 1.542 -0.055 -0.587 ----- RESID 122 (M): -0.857 -0.233 0.116 0.945 1.138 0.191 RESID 123 (L): 2.216 -0.129 -1.231 -0.251 -1.876 -0.676 RESID 124 (L): 0.675 0.311 -0.042 0.922 -0.777 0.041 RESID 125 (I): 0.765 0.010 -1.136 0.161 -0.033 0.297 RESID 126 (D): -0.262 -0.299 0.835 -0.844 -0.543 ----- RESID 127 (A): 0.930 -0.189 0.463 0.571 0.068 1.255 RESID 128 (S): -0.515 -0.232 0.246 1.649 -0.130 0.193 RESID 129 (E): 0.165 0.083 0.185 -0.090 0.672 ----- RESID 130 (N): -1.431 0.128 -2.148 0.682 -0.397 0.247 RESID 131 (P): ----- -0.125 0.072 0.236 0.147 ----- RESID 132 (E): 0.444 0.211 -0.315 0.340 -1.229 ----- RESID 133 (P): ----- -0.063 -0.676 -0.315 0.049 ----- RESID 134 (E): 4.956 1.364 0.106 -2.249 -2.329 ----- RESID 135 (T): 3.848 -0.066 0.204 0.372 0.317 0.033 RESID 136 (E): -1.209 -0.007 2.311 0.035 1.615 ----- RESID 137 (S): 3.266 -0.648 -0.268 2.772 -4.207 0.889 RESID 138 (N): 1.083 -0.175 0.642 0.068 -1.958 -0.353 RESID 139 (P): ----- 0.165 1.642 -0.186 -0.902 ----- RESID 140 (W): 1.093 -0.075 1.389 1.441 1.414 -0.919 RESID 141 (V): 5.619 0.011 -1.049 -0.043 0.258 1.133 RESID 142 (E): 0.829 -0.241 0.167 -0.279 0.037 ----- RESID 143 (Q): -4.899 0.281 0.282 -0.084 -0.472 ----- RESID 144 (W): 5.313 -0.713 -0.657 1.958 -0.283 0.567 RESID 145 (G): 24.642 ----- 2.083 -0.460 ----- 0.074 RESID 146 (T): -1.631 0.224 -0.187 -1.141 1.070 -0.097 RESID 147 (L): 1.213 -0.185 0.808 0.071 -0.973 0.095 RESID 148 (L): -1.588 0.037 -1.622 -0.778 -1.111 -0.527 DATA CS_STAT_INFO N RMS: 3.964 ppm Count: 138 Average Difference: -1.288 +/- 3.763 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 161 Average Difference: 0.006 +/- 0.413 ppm DATA CS_STAT_INFO C RMS: 1.177 ppm Count: 147 Average Difference: -0.074 +/- 1.179 ppm DATA CS_STAT_INFO CA RMS: 8.399 ppm Count: 147 Average Difference: -0.935 +/- 8.375 ppm DATA CS_STAT_INFO CB RMS: 1.451 ppm Count: 133 Average Difference: 0.160 +/- 1.447 ppm DATA CS_STAT_INFO HN RMS: 0.714 ppm Count: 109 Average Difference: -0.093 +/- 0.711 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.257 4.257 4.387 -0.130 RESID 2 (A): C 173.331 173.331 175.861 -2.530 RESID 2 (A): CA 51.641 51.641 51.434 0.207 RESID 2 (A): CB 20.315 20.315 20.176 0.139 RESID 3 (E): N 122.603 122.603 118.676 3.927 RESID 3 (E): HA 5.295 5.295 5.262 0.033 RESID 3 (E): C 174.634 174.634 174.861 -0.227 RESID 3 (E): CA 55.952 55.952 54.932 1.020 RESID 3 (E): CB 31.825 31.825 32.435 -0.610 RESID 4 (I): N 121.108 121.108 123.562 -2.454 RESID 4 (I): HA 5.092 5.092 4.725 0.367 RESID 4 (I): C 175.485 175.485 175.405 0.080 RESID 4 (I): CA 59.930 59.930 58.033 1.897 RESID 4 (I): CB 43.739 43.739 38.962 4.777 RESID 4 (I): H 8.850 8.850 8.991 -0.141 RESID 5 (G): N 120.022 120.022 113.662 6.360 RESID 5 (G): C 171.252 171.252 172.221 -0.969 RESID 5 (G): CA 43.910 43.910 43.354 0.556 RESID 5 (G): H 8.366 8.366 7.825 0.541 RESID 6 (I): N 127.376 127.376 125.300 2.076 RESID 6 (I): HA 5.249 5.249 4.657 0.592 RESID 6 (I): C 173.960 173.960 174.387 -0.427 RESID 6 (I): CA 60.061 60.061 59.876 0.185 RESID 6 (I): CB 38.103 38.103 38.303 -0.200 RESID 6 (I): H 9.039 9.039 8.588 0.451 RESID 7 (F): N 127.723 127.723 126.812 0.911 RESID 7 (F): HA 4.728 4.728 4.978 -0.250 RESID 7 (F): C 174.461 174.461 174.774 -0.313 RESID 7 (F): CA 58.422 58.422 56.907 1.515 RESID 7 (F): CB 42.067 42.067 40.698 1.369 RESID 7 (F): H 8.921 8.921 8.783 0.138 RESID 8 (V): N 122.014 122.014 120.926 1.088 RESID 8 (V): HA 4.867 4.867 5.116 -0.249 RESID 8 (V): C 175.511 175.511 176.174 -0.663 RESID 8 (V): CA 62.310 62.310 60.042 2.268 RESID 8 (V): CB 34.160 34.160 34.352 -0.192 RESID 8 (V): H 7.255 7.255 8.486 -1.231 RESID 9 (G): N 117.003 117.003 114.086 2.917 RESID 9 (G): C 171.067 171.067 172.483 -1.416 RESID 9 (G): CA 44.730 44.730 44.763 -0.033 RESID 9 (G): H 9.405 9.405 8.654 0.751 RESID 10 (T): N 117.936 117.936 119.431 -1.495 RESID 10 (T): HA 5.116 5.116 4.987 0.129 RESID 10 (T): C 171.636 171.636 173.622 -1.986 RESID 10 (T): CA 59.660 59.660 58.700 0.960 RESID 10 (T): CB 71.876 71.876 70.802 1.075 RESID 10 (T): H 7.467 7.467 8.258 -0.791 RESID 11 (M): N 130.850 130.850 118.572 12.278 RESID 11 (M): HA 4.596 4.596 4.743 -0.147 RESID 11 (M): C 177.484 177.484 175.415 2.069 RESID 11 (M): CA 55.740 55.740 56.543 -0.803 RESID 11 (M): CB 32.470 32.470 34.158 -1.688 RESID 11 (M): H 11.078 11.078 8.613 2.465 RESID 12 (Y): N 119.681 119.681 118.700 0.981 RESID 12 (Y): HA 4.936 4.936 4.901 0.035 RESID 12 (Y): C 176.883 176.883 176.792 0.091 RESID 12 (Y): CA 56.400 56.400 56.957 -0.557 RESID 12 (Y): CB 38.390 38.390 39.001 -0.611 RESID 12 (Y): H 8.626 8.626 7.876 0.750 RESID 13 (G): N 110.685 110.685 108.652 2.033 RESID 13 (G): C 176.800 176.800 175.489 1.311 RESID 13 (G): CA 46.048 46.048 45.408 0.640 RESID 13 (G): H 8.392 8.392 8.100 0.292 RESID 14 (N): N 130.657 130.657 120.202 10.455 RESID 14 (N): HA 4.432 4.432 4.483 -0.051 RESID 14 (N): C 178.769 178.769 177.266 1.503 RESID 14 (N): CA 58.504 58.504 56.381 2.123 RESID 14 (N): CB 38.367 38.367 38.414 -0.047 RESID 14 (N): H 11.051 11.051 8.586 2.465 RESID 15 (S): N 119.853 119.853 114.618 5.235 RESID 15 (S): HA 3.833 3.833 4.210 -0.377 RESID 15 (S): C 175.973 175.973 175.892 0.081 RESID 15 (S): CA 62.590 62.590 60.540 2.050 RESID 15 (S): CB 63.883 63.883 63.134 0.749 RESID 15 (S): H 11.191 11.191 8.060 3.131 RESID 16 (L): N 119.295 119.295 123.999 -4.704 RESID 16 (L): HA 4.018 4.018 4.086 -0.068 RESID 16 (L): C 176.898 176.898 178.061 -1.163 RESID 16 (L): CA 57.352 57.352 57.358 -0.006 RESID 16 (L): CB 41.722 41.722 41.709 0.013 RESID 16 (L): H 6.422 6.422 7.724 -1.302 RESID 17 (L): N 122.509 122.509 119.740 2.769 RESID 17 (L): HA 4.232 4.232 4.086 0.146 RESID 17 (L): C 179.688 179.688 178.434 1.254 RESID 17 (L): CA 58.723 58.723 58.104 0.619 RESID 17 (L): CB 40.829 40.829 41.200 -0.371 RESID 17 (L): H 7.549 7.549 7.721 -0.172 RESID 18 (V): N 118.755 118.755 118.672 0.083 RESID 18 (V): HA 3.289 3.289 3.645 -0.356 RESID 18 (V): C 178.607 178.607 177.954 0.653 RESID 18 (V): CA 67.060 67.060 66.464 0.596 RESID 18 (V): CB 31.220 31.220 30.980 0.240 RESID 18 (V): H 7.888 7.888 7.314 0.574 RESID 19 (A): N 123.221 123.221 122.450 0.771 RESID 19 (A): HA 3.788 3.788 3.928 -0.140 RESID 19 (A): C 178.395 178.395 179.664 -1.269 RESID 19 (A): CA 55.590 55.590 55.476 0.114 RESID 19 (A): CB 20.480 20.480 17.995 2.485 RESID 19 (A): H 8.225 8.225 7.802 0.423 RESID 20 (E): N 119.581 119.581 118.833 0.748 RESID 20 (E): HA 4.033 4.033 3.900 0.133 RESID 20 (E): C 181.070 181.070 179.363 1.707 RESID 20 (E): CA 59.740 59.740 59.693 0.048 RESID 20 (E): CB 29.030 29.030 29.486 -0.456 RESID 21 (E): N 122.380 122.380 119.066 3.314 RESID 21 (E): HA 4.032 4.032 4.068 -0.036 RESID 21 (E): C 179.510 179.510 178.945 0.565 RESID 21 (E): CA 59.445 59.445 59.112 0.333 RESID 21 (E): CB 29.231 29.231 29.246 -0.015 RESID 22 (A): N 122.395 122.395 123.007 -0.612 RESID 22 (A): HA 4.059 4.059 4.004 0.055 RESID 22 (A): C 178.942 178.942 179.177 -0.235 RESID 22 (A): CA 54.750 54.750 55.612 -0.862 RESID 22 (A): CB 18.000 18.000 18.100 -0.100 RESID 22 (A): H 8.434 8.434 8.542 -0.108 RESID 23 (E): N 120.013 120.013 119.090 0.923 RESID 23 (E): HA 3.426 3.426 3.919 -0.493 RESID 23 (E): C 178.413 178.413 178.688 -0.275 RESID 23 (E): CA 60.410 60.410 59.545 0.865 RESID 23 (E): CB 28.910 28.910 29.586 -0.676 RESID 24 (A): N 122.821 122.821 122.481 0.340 RESID 24 (A): HA 4.058 4.058 4.066 -0.008 RESID 24 (A): C 181.090 181.090 179.869 1.221 RESID 24 (A): CA 55.550 55.550 55.187 0.363 RESID 24 (A): CB 18.070 18.070 18.253 -0.183 RESID 24 (A): H 7.451 7.451 7.775 -0.324 RESID 25 (I): N 121.721 121.721 119.269 2.452 RESID 25 (I): HA 3.684 3.684 3.610 0.074 RESID 25 (I): C 178.484 178.484 178.113 0.371 RESID 25 (I): CA 65.173 65.173 65.703 -0.530 RESID 25 (I): CB 39.134 39.134 38.025 1.109 RESID 25 (I): H 7.683 7.683 8.293 -0.610 RESID 26 (L): N 120.008 120.008 120.645 -0.637 RESID 26 (L): HA 4.175 4.175 4.161 0.014 RESID 26 (L): C 179.957 179.957 179.499 0.458 RESID 26 (L): CA 58.030 58.030 57.849 0.180 RESID 26 (L): CB 41.210 41.210 41.981 -0.771 RESID 26 (L): H 8.626 8.626 8.438 0.188 RESID 27 (T): N 118.391 118.391 115.642 2.749 RESID 27 (T): HA 4.545 4.545 4.131 0.414 RESID 27 (T): C 179.074 179.074 176.641 2.433 RESID 27 (T): CA 65.946 65.946 66.662 -0.716 RESID 27 (T): CB 68.620 68.620 68.686 -0.066 RESID 27 (T): H 8.782 8.782 8.194 0.588 RESID 28 (A): N 126.965 126.965 122.680 4.285 RESID 28 (A): HA 4.212 4.212 4.139 0.073 RESID 28 (A): C 179.423 179.423 179.382 0.041 RESID 28 (A): CA 54.860 54.860 54.222 0.638 RESID 28 (A): CB 17.650 17.650 18.228 -0.578 RESID 28 (A): H 7.787 7.787 7.978 -0.191 RESID 29 (Q): N 116.223 116.223 116.653 -0.430 RESID 29 (Q): HA 4.132 4.132 4.064 0.068 RESID 29 (Q): C 176.526 176.526 177.009 -0.483 RESID 29 (Q): CA 56.660 56.660 56.971 -0.311 RESID 29 (Q): CB 29.336 29.336 29.355 -0.019 RESID 29 (Q): H 7.359 7.359 8.036 -0.677 RESID 30 (G): N 106.607 106.607 104.254 2.353 RESID 30 (G): C 174.813 174.813 174.463 0.350 RESID 30 (G): CA 44.470 44.470 44.614 -0.144 RESID 30 (G): H 7.900 7.900 7.745 0.155 RESID 31 (H): N 120.071 120.071 121.028 -0.957 RESID 31 (H): HA 4.835 4.835 4.536 0.299 RESID 31 (H): C 174.690 174.690 174.310 0.380 RESID 31 (H): CA 55.940 55.940 56.224 -0.284 RESID 31 (H): CB 32.220 32.220 30.433 1.787 RESID 31 (H): H 7.556 7.556 7.778 -0.222 RESID 32 (K): N 122.416 122.416 122.013 0.403 RESID 32 (K): HA 4.729 4.729 4.318 0.411 RESID 32 (K): C 174.518 174.518 174.956 -0.438 RESID 32 (K): CA 54.906 54.906 56.995 -2.089 RESID 32 (K): CB 32.927 32.927 33.477 -0.550 RESID 33 (A): N 130.747 130.747 126.618 4.129 RESID 33 (A): HA 5.841 5.841 5.566 0.275 RESID 33 (A): C 175.582 175.582 176.053 -0.471 RESID 33 (A): CA 50.024 50.024 50.970 -0.946 RESID 33 (A): CB 22.439 22.439 22.574 -0.135 RESID 33 (A): H 8.813 8.813 8.392 0.421 RESID 34 (T): N 117.711 117.711 116.955 0.756 RESID 34 (T): HA 4.360 4.360 4.584 -0.224 RESID 34 (T): C 171.283 171.283 173.258 -1.975 RESID 34 (T): CA 61.832 61.832 61.790 0.042 RESID 34 (T): CB 71.968 71.968 70.843 1.125 RESID 34 (T): H 7.793 7.793 8.409 -0.616 RESID 35 (V): N 127.185 127.185 126.623 0.562 RESID 35 (V): HA 4.159 4.159 4.187 -0.028 RESID 35 (V): C 174.646 174.646 175.255 -0.609 RESID 35 (V): CA 62.061 62.061 62.633 -0.572 RESID 35 (V): CB 32.673 32.673 32.398 0.275 RESID 35 (V): H 8.468 8.468 8.705 -0.237 RESID 36 (F): N 128.203 128.203 126.052 2.151 RESID 36 (F): HA 4.551 4.551 4.802 -0.251 RESID 36 (F): C 174.274 174.274 175.348 -1.074 RESID 36 (F): CA 57.868 57.868 56.774 1.094 RESID 36 (F): CB 40.423 40.423 40.547 -0.124 RESID 36 (F): H 9.135 9.135 8.907 0.228 RESID 37 (E): N 124.111 124.111 121.895 2.216 RESID 37 (E): HA 4.450 4.450 4.169 0.281 RESID 37 (E): C 176.015 176.015 175.814 0.201 RESID 37 (E): CA 55.617 55.617 57.705 -2.088 RESID 37 (E): CB 31.744 31.744 30.323 1.421 RESID 38 (D): N 121.124 121.124 119.741 1.383 RESID 38 (D): HA 4.897 4.897 5.164 -0.267 RESID 38 (D): C 174.013 174.013 174.184 -0.171 RESID 38 (D): CA 54.494 54.494 50.992 3.502 RESID 38 (D): CB 40.735 40.735 41.319 -0.584 RESID 39 (P): HA 4.646 4.646 4.795 -0.149 RESID 39 (P): C 176.323 176.323 176.171 0.152 RESID 39 (P): CA 63.233 63.233 63.090 0.143 RESID 39 (P): CB 34.473 34.473 33.828 0.645 RESID 40 (E): N 119.725 119.725 118.823 0.902 RESID 40 (E): HA 4.719 4.719 4.713 0.006 RESID 40 (E): C 177.896 177.896 177.342 0.554 RESID 40 (E): CA 53.830 53.830 53.761 0.069 RESID 40 (E): CB 33.505 33.505 33.286 0.219 RESID 41 (L): N 124.500 124.500 124.326 0.174 RESID 41 (L): HA 3.899 3.899 3.966 -0.067 RESID 41 (L): C 178.785 178.785 177.989 0.796 RESID 41 (L): CA 58.544 58.544 58.529 0.015 RESID 41 (L): CB 41.674 41.674 42.220 -0.546 RESID 41 (L): H 9.202 9.202 9.092 0.110 RESID 42 (S): N 111.207 111.207 111.477 -0.270 RESID 42 (S): HA 4.013 4.013 4.150 -0.137 RESID 42 (S): C 176.393 176.393 175.501 0.892 RESID 42 (S): CA 61.564 61.564 60.596 0.967 RESID 42 (S): CB 60.532 60.532 62.571 -2.039 RESID 42 (S): H 8.412 8.412 8.216 0.196 RESID 43 (D): N 120.569 120.569 121.642 -1.073 RESID 43 (D): HA 4.460 4.460 4.528 -0.068 RESID 43 (D): C 176.219 176.219 176.697 -0.478 RESID 43 (D): CA 56.920 56.920 56.041 0.879 RESID 43 (D): CB 42.830 42.830 40.519 2.311 RESID 44 (W): N 119.197 119.197 121.443 -2.246 RESID 44 (W): HA 4.215 4.215 4.521 -0.306 RESID 44 (W): C 177.212 177.212 178.276 -1.064 RESID 44 (W): CA 59.458 59.458 58.725 0.733 RESID 44 (W): CB 30.394 30.394 30.267 0.126 RESID 44 (W): H 7.441 7.441 7.593 -0.152 RESID 45 (L): N 115.001 115.001 121.946 -6.945 RESID 45 (L): HA 4.175 4.175 4.079 0.096 RESID 45 (L): C 176.359 176.359 175.619 0.740 RESID 45 (L): CA 59.501 59.501 59.606 -0.105 RESID 45 (L): CB 39.363 39.363 39.808 -0.445 RESID 45 (L): H 7.590 7.590 8.388 -0.798 RESID 46 (P): HA 4.373 4.373 4.317 0.056 RESID 46 (P): C 176.821 176.821 178.544 -1.723 RESID 46 (P): CA 65.173 65.173 64.897 0.275 RESID 46 (P): CB 31.628 31.628 31.611 0.017 RESID 47 (Y): N 114.318 114.318 118.898 -4.580 RESID 47 (Y): HA 4.147 4.147 4.367 -0.220 RESID 47 (Y): C 175.807 175.807 177.709 -1.902 RESID 47 (Y): CA 59.193 59.193 60.027 -0.834 RESID 47 (Y): CB 38.091 38.091 37.737 0.354 RESID 47 (Y): H 8.276 8.276 7.838 0.438 RESID 48 (Q): N 117.482 117.482 119.539 -2.057 RESID 48 (Q): HA 3.875 3.875 3.875 -0.000 RESID 48 (Q): C 174.396 174.396 176.695 -2.299 RESID 48 (Q): CA 60.000 60.000 58.668 1.332 RESID 48 (Q): CB 30.961 30.961 28.059 2.902 RESID 48 (Q): H 7.313 7.313 7.581 -0.268 RESID 49 (D): N 115.298 115.298 117.636 -2.338 RESID 49 (D): HA 4.703 4.703 4.719 -0.016 RESID 49 (D): C 176.365 176.365 175.820 0.545 RESID 49 (D): CA 51.804 51.804 54.390 -2.586 RESID 49 (D): CB 40.204 40.204 41.167 -0.963 RESID 50 (K): N 124.506 124.506 116.794 7.712 RESID 50 (K): HA 4.593 4.593 4.249 0.344 RESID 50 (K): C 173.073 173.073 174.885 -1.812 RESID 50 (K): CA 54.603 54.603 55.989 -1.386 RESID 50 (K): CB 33.504 33.504 35.043 -1.539 RESID 51 (Y): N 119.088 119.088 114.833 4.255 RESID 51 (Y): HA 6.079 6.079 5.667 0.412 RESID 51 (Y): C 175.893 175.893 175.069 0.824 RESID 51 (Y): CA 56.407 56.407 56.537 -0.130 RESID 51 (Y): CB 42.658 42.658 42.432 0.226 RESID 51 (Y): H 7.772 7.772 8.005 -0.233 RESID 52 (V): N 112.744 112.744 113.682 -0.938 RESID 52 (V): HA 5.485 5.485 5.300 0.185 RESID 52 (V): C 173.932 173.932 173.576 0.356 RESID 52 (V): CA 58.843 58.843 59.643 -0.800 RESID 52 (V): CB 36.318 36.318 36.139 0.179 RESID 52 (V): H 8.636 8.636 9.049 -0.413 RESID 53 (L): N 124.951 124.951 120.395 4.556 RESID 53 (L): HA 4.902 4.902 5.463 -0.561 RESID 53 (L): C 175.011 175.011 174.056 0.955 RESID 53 (L): CA 52.768 52.768 54.566 -1.798 RESID 53 (L): CB 45.254 45.254 46.647 -1.393 RESID 53 (L): H 9.163 9.163 8.982 0.181 RESID 54 (V): N 128.590 128.590 123.073 5.517 RESID 54 (V): HA 4.427 4.427 4.759 -0.332 RESID 54 (V): C 173.920 173.920 174.588 -0.668 RESID 54 (V): CA 62.000 62.000 61.317 0.683 RESID 54 (V): CB 32.659 32.659 34.202 -1.543 RESID 54 (V): H 8.635 8.635 8.803 -0.168 RESID 55 (V): N 128.366 128.366 127.719 0.647 RESID 55 (V): HA 5.130 5.130 4.878 0.252 RESID 55 (V): C 174.780 174.780 174.908 -0.128 RESID 55 (V): CA 59.759 59.759 60.878 -1.119 RESID 55 (V): CB 32.870 32.870 31.819 1.051 RESID 55 (V): H 8.592 8.592 8.906 -0.314 RESID 56 (T): N 117.480 117.480 123.067 -5.587 RESID 56 (T): HA 6.170 6.170 5.142 1.028 RESID 56 (T): C 172.940 172.940 173.282 -0.342 RESID 56 (T): CA 58.470 58.470 60.583 -2.113 RESID 56 (T): CB 70.116 70.116 72.349 -2.233 RESID 56 (T): H 8.400 8.400 8.600 -0.200 RESID 57 (S): N 127.922 127.922 116.239 11.683 RESID 57 (S): HA 5.474 5.474 5.510 -0.036 RESID 57 (S): C 173.902 173.902 173.418 0.484 RESID 57 (S): CA 56.692 56.692 56.571 0.121 RESID 57 (S): CB 64.142 64.142 66.242 -2.100 RESID 57 (S): H 8.061 8.061 8.691 -0.630 RESID 58 (T): N 108.858 108.858 115.444 -6.586 RESID 58 (T): HA 4.441 4.441 5.026 -0.585 RESID 58 (T): C 172.910 172.910 173.786 -0.876 RESID 58 (T): CA 62.079 62.079 61.574 0.505 RESID 58 (T): CB 72.387 72.387 71.284 1.103 RESID 58 (T): H 6.312 6.312 8.212 -1.900 RESID 59 (T): N 122.985 122.985 116.659 6.326 RESID 59 (T): HA 3.349 3.349 4.512 -1.163 RESID 59 (T): C 172.660 172.660 174.101 -1.441 RESID 59 (T): CA 58.528 58.528 60.407 -1.879 RESID 59 (T): CB 69.981 69.981 71.156 -1.175 RESID 59 (T): H 8.799 8.799 8.759 0.040 RESID 60 (G): N 107.060 107.060 109.653 -2.593 RESID 60 (G): C 175.153 175.153 174.490 0.663 RESID 60 (G): CA 47.536 47.536 46.719 0.817 RESID 60 (G): H 8.141 8.141 8.786 -0.645 RESID 61 (Q): N 121.782 121.782 115.619 6.163 RESID 61 (Q): HA 4.443 4.443 3.861 0.582 RESID 61 (Q): C 175.766 175.766 175.268 0.498 RESID 61 (Q): CA 55.634 55.634 56.336 -0.702 RESID 61 (Q): CB 27.455 27.455 28.214 -0.759 RESID 61 (Q): H 8.979 8.979 8.264 0.715 RESID 62 (G): N 107.952 107.952 103.287 4.665 RESID 62 (G): C 173.048 173.048 173.424 -0.376 RESID 62 (G): CA 46.231 46.231 44.977 1.254 RESID 62 (G): H 8.212 8.212 8.030 0.182 RESID 63 (D): N 120.902 120.902 119.931 0.971 RESID 63 (D): HA 4.626 4.626 5.380 -0.754 RESID 63 (D): C 175.914 175.914 175.772 0.142 RESID 63 (D): CA 53.562 53.562 53.290 0.272 RESID 63 (D): CB 43.298 43.298 44.968 -1.670 RESID 64 (L): N 120.919 120.919 119.538 1.381 RESID 64 (L): HA 4.270 4.270 4.838 -0.568 RESID 64 (L): C 173.858 173.858 175.390 -1.532 RESID 64 (L): CA 52.798 52.798 53.051 -0.253 RESID 64 (L): CB 42.116 42.116 40.681 1.435 RESID 64 (L): H 8.228 8.228 7.993 0.235 RESID 65 (P): HA 4.101 4.101 4.518 -0.417 RESID 65 (P): C 176.766 176.766 176.882 -0.116 RESID 65 (P): CA 62.595 62.595 61.563 1.032 RESID 65 (P): CB 32.509 32.509 32.801 -0.292 RESID 66 (D): N 122.708 122.708 120.087 2.621 RESID 66 (D): HA 4.163 4.163 4.410 -0.247 RESID 66 (D): C 178.411 178.411 177.025 1.386 RESID 66 (D): CA 57.800 57.800 56.295 1.505 RESID 66 (D): CB 40.476 40.476 40.801 -0.325 RESID 67 (S): N 112.123 112.123 112.259 -0.136 RESID 67 (S): HA 4.295 4.295 4.371 -0.076 RESID 67 (S): C 175.629 175.629 174.809 0.820 RESID 67 (S): CA 60.793 60.793 60.455 0.339 RESID 67 (S): CB 64.140 64.140 63.769 0.371 RESID 67 (S): H 8.516 8.516 8.246 0.270 RESID 68 (I): N 121.520 121.520 119.914 1.606 RESID 68 (I): HA 5.116 5.116 4.459 0.657 RESID 68 (I): C 174.838 174.838 175.912 -1.074 RESID 68 (I): CA 60.748 60.748 60.627 0.121 RESID 68 (I): CB 43.018 43.018 39.725 3.293 RESID 68 (I): H 7.964 7.964 7.945 0.019 RESID 69 (V): N 126.643 126.643 123.281 3.362 RESID 69 (V): HA 3.690 3.690 3.920 -0.230 RESID 69 (V): C 174.622 174.622 174.998 -0.376 RESID 69 (V): CA 68.856 68.856 68.947 -0.091 RESID 69 (V): CB 29.982 29.982 28.725 1.257 RESID 69 (V): H 7.385 7.385 7.815 -0.430 RESID 70 (P): HA 4.278 4.278 4.393 -0.115 RESID 70 (P): C 180.963 180.963 178.945 2.018 RESID 70 (P): CA 66.590 66.590 65.708 0.882 RESID 70 (P): CB 30.902 30.902 31.239 -0.337 RESID 71 (L): N 119.953 119.953 120.813 -0.860 RESID 71 (L): HA 3.817 3.817 4.097 -0.280 RESID 71 (L): C 176.465 176.465 178.212 -1.747 RESID 71 (L): CA 158.320 158.320 57.893 100.427 RESID 71 (L): CB 41.354 41.354 41.902 -0.548 RESID 71 (L): H 7.927 7.927 7.620 0.307 RESID 72 (F): N 120.155 120.155 119.916 0.239 RESID 72 (F): HA 3.179 3.179 3.719 -0.540 RESID 72 (F): C 176.121 176.121 177.218 -1.097 RESID 72 (F): CA 62.036 62.036 61.711 0.325 RESID 72 (F): CB 39.907 39.907 38.996 0.911 RESID 72 (F): H 7.990 7.990 8.723 -0.733 RESID 73 (Q): N 116.352 116.352 116.755 -0.403 RESID 73 (Q): HA 3.539 3.539 3.669 -0.130 RESID 73 (Q): C 177.978 177.978 178.617 -0.639 RESID 73 (Q): CA 58.269 58.269 58.611 -0.341 RESID 73 (Q): CB 28.275 28.275 28.021 0.254 RESID 73 (Q): H 9.016 9.016 8.815 0.201 RESID 74 (G): N 107.774 107.774 108.332 -0.558 RESID 74 (G): C 175.863 175.863 176.236 -0.373 RESID 74 (G): CA 47.371 47.371 46.858 0.513 RESID 74 (G): H 8.024 8.024 7.732 0.292 RESID 75 (I): N 124.254 124.254 122.470 1.784 RESID 75 (I): HA 3.050 3.050 3.392 -0.342 RESID 75 (I): C 178.632 178.632 177.260 1.372 RESID 75 (I): CA 65.480 65.480 65.177 0.303 RESID 75 (I): CB 38.040 38.040 37.353 0.687 RESID 75 (I): H 8.212 8.212 8.146 0.066 RESID 76 (K): N 119.953 119.953 120.000 -0.047 RESID 76 (K): HA 3.304 3.304 3.696 -0.392 RESID 76 (K): C 177.897 177.897 178.622 -0.725 RESID 76 (K): CA 59.880 59.880 59.869 0.011 RESID 76 (K): CB 32.340 32.340 31.998 0.342 RESID 77 (D): N 115.846 115.846 117.575 -1.729 RESID 77 (D): HA 4.485 4.485 4.438 0.047 RESID 77 (D): C 178.849 178.849 178.056 0.793 RESID 77 (D): CA 56.370 56.370 56.291 0.079 RESID 77 (D): CB 41.310 41.310 41.091 0.219 RESID 78 (S): N 113.177 113.177 113.563 -0.386 RESID 78 (S): HA 4.743 4.743 4.556 0.187 RESID 78 (S): C 174.649 174.649 174.125 0.524 RESID 78 (S): CA 64.730 64.730 58.995 5.734 RESID 78 (S): CB 60.090 60.090 64.531 -4.441 RESID 78 (S): H 8.277 8.277 8.159 0.118 RESID 79 (L): N 121.498 121.498 120.622 0.876 RESID 79 (L): HA 4.834 4.834 4.525 0.309 RESID 79 (L): C 176.270 176.270 178.269 -1.999 RESID 79 (L): CA 54.140 54.140 55.415 -1.275 RESID 79 (L): CB 39.170 39.170 42.963 -3.793 RESID 79 (L): H 7.010 7.010 7.732 -0.722 RESID 80 (G): N 109.713 109.713 108.278 1.435 RESID 80 (G): C 173.710 173.710 173.947 -0.237 RESID 80 (G): CA 46.360 46.360 46.891 -0.531 RESID 80 (G): H 7.500 7.500 8.516 -1.016 RESID 81 (F): N 122.163 122.163 120.533 1.630 RESID 81 (F): HA 5.052 5.052 5.129 -0.077 RESID 81 (F): C 174.406 174.406 172.779 1.627 RESID 81 (F): CA 57.290 57.290 57.273 0.017 RESID 81 (F): CB 40.680 40.680 41.940 -1.260 RESID 81 (F): H 8.005 8.005 7.851 0.154 RESID 82 (Q): N 126.999 126.999 125.593 1.406 RESID 82 (Q): HA 4.886 4.886 4.405 0.481 RESID 82 (Q): C 172.761 172.761 172.818 -0.057 RESID 82 (Q): CA 54.270 54.270 53.042 1.228 RESID 82 (Q): CB 32.570 32.570 31.713 0.857 RESID 82 (Q): H 9.563 9.563 8.329 1.234 RESID 83 (P): HA 4.374 4.374 4.380 -0.006 RESID 83 (P): C 178.201 178.201 175.992 2.209 RESID 83 (P): CA 63.796 63.796 64.029 -0.234 RESID 83 (P): CB 31.883 31.883 32.400 -0.517 RESID 84 (N): N 117.556 117.556 114.464 3.092 RESID 84 (N): HA 4.782 4.782 4.692 0.090 RESID 84 (N): C 173.437 173.437 174.162 -0.725 RESID 84 (N): CA 52.580 52.580 51.709 0.871 RESID 84 (N): CB 39.390 39.390 37.291 2.099 RESID 84 (N): H 8.535 8.535 8.345 0.190 RESID 85 (L): N 125.064 125.064 123.040 2.024 RESID 85 (L): HA 4.041 4.041 4.643 -0.602 RESID 85 (L): C 175.826 175.826 175.848 -0.022 RESID 85 (L): CA 55.888 55.888 55.290 0.598 RESID 85 (L): CB 42.451 42.451 42.901 -0.450 RESID 85 (L): H 7.241 7.241 7.541 -0.300 RESID 86 (R): N 129.319 129.319 124.862 4.457 RESID 86 (R): HA 5.776 5.776 5.604 0.172 RESID 86 (R): C 175.521 175.521 175.525 -0.004 RESID 86 (R): CA 54.547 54.547 54.690 -0.143 RESID 86 (R): CB 32.947 32.947 33.760 -0.813 RESID 87 (Y): N 118.245 118.245 119.606 -1.361 RESID 87 (Y): HA 6.749 6.749 6.184 0.565 RESID 87 (Y): C 172.904 172.904 173.875 -0.971 RESID 87 (Y): CA 55.258 55.258 56.182 -0.924 RESID 87 (Y): CB 44.978 44.978 41.677 3.301 RESID 87 (Y): H 8.870 8.870 8.278 0.592 RESID 88 (G): N 108.645 108.645 104.338 4.307 RESID 88 (G): C 172.706 172.706 171.822 0.884 RESID 88 (G): CA 43.718 43.718 44.414 -0.696 RESID 88 (G): H 8.960 8.960 8.334 0.626 RESID 89 (V): N 118.644 118.644 120.551 -1.907 RESID 89 (V): HA 5.062 5.062 4.771 0.291 RESID 89 (V): C 173.120 173.120 174.022 -0.902 RESID 89 (V): CA 60.900 60.900 60.831 0.069 RESID 89 (V): CB 36.482 36.482 35.166 1.316 RESID 89 (V): H 7.542 7.542 8.626 -1.084 RESID 90 (I): N 125.753 125.753 125.993 -0.240 RESID 90 (I): HA 3.872 3.872 4.308 -0.436 RESID 90 (I): C 172.415 172.415 173.740 -1.325 RESID 90 (I): CA 60.913 60.913 59.499 1.414 RESID 90 (I): CB 39.908 39.908 39.992 -0.084 RESID 90 (I): H 8.791 8.791 8.937 -0.146 RESID 91 (A): N 130.575 130.575 129.383 1.192 RESID 91 (A): HA 5.085 5.085 5.597 -0.512 RESID 91 (A): C 174.101 174.101 174.860 -0.759 RESID 91 (A): CA 48.820 48.820 49.032 -0.212 RESID 91 (A): CB 22.050 22.050 22.945 -0.895 RESID 91 (A): H 9.323 9.323 9.033 0.290 RESID 92 (L): N 125.621 125.621 122.395 3.226 RESID 92 (L): HA 4.746 4.746 5.220 -0.474 RESID 92 (L): C 178.320 178.320 175.315 3.005 RESID 92 (L): CA 56.910 56.910 53.398 3.512 RESID 92 (L): CB 43.450 43.450 45.710 -2.260 RESID 92 (L): H 8.038 8.038 8.283 -0.245 RESID 93 (G): N 112.841 112.841 111.739 1.102 RESID 93 (G): C 174.247 174.247 171.607 2.640 RESID 93 (G): CA 46.810 46.810 46.129 0.681 RESID 93 (G): H 8.693 8.693 8.770 -0.077 RESID 94 (D): N 123.084 123.084 121.024 2.060 RESID 94 (D): HA 5.598 5.598 5.640 -0.042 RESID 94 (D): C 176.405 176.405 177.542 -1.137 RESID 94 (D): CA 54.740 54.740 52.294 2.446 RESID 94 (D): CB 43.760 43.760 43.086 0.674 RESID 95 (S): N 126.113 126.113 120.825 5.288 RESID 95 (S): HA 3.913 3.913 3.863 0.050 RESID 95 (S): C 175.379 175.379 175.173 0.206 RESID 95 (S): CA 60.450 60.450 60.240 0.210 RESID 95 (S): CB 61.450 61.450 62.657 -1.207 RESID 95 (S): H 9.350 9.350 9.276 0.074 RESID 96 (S): N 120.350 120.350 116.943 3.407 RESID 96 (S): HA 4.095 4.095 4.184 -0.089 RESID 96 (S): C 174.154 174.154 173.745 0.409 RESID 96 (S): CA 60.532 60.532 60.322 0.210 RESID 96 (S): CB 62.714 62.714 63.177 -0.463 RESID 96 (S): H 9.232 9.232 8.306 0.926 RESID 97 (Y): N 121.261 121.261 117.557 3.704 RESID 97 (Y): HA 4.317 4.317 4.654 -0.337 RESID 97 (Y): C 175.741 175.741 176.276 -0.535 RESID 97 (Y): CA 57.308 57.308 57.169 0.139 RESID 97 (Y): CB 38.578 38.578 41.088 -2.510 RESID 97 (Y): H 7.867 7.867 7.369 0.498 RESID 98 (V): N 119.295 119.295 121.955 -2.660 RESID 98 (V): HA 3.880 3.880 3.884 -0.004 RESID 98 (V): C 177.551 177.551 176.976 0.575 RESID 98 (V): CA 65.000 65.000 64.763 0.237 RESID 98 (V): CB 31.975 31.975 32.022 -0.047 RESID 98 (V): H 8.287 8.287 8.641 -0.354 RESID 99 (N): N 118.985 118.985 117.841 1.144 RESID 99 (N): HA 5.057 5.057 4.716 0.341 RESID 99 (N): C 177.463 177.463 174.063 3.400 RESID 99 (N): CA 52.526 52.526 52.634 -0.108 RESID 99 (N): CB 37.406 37.406 36.895 0.511 RESID 99 (N): H 8.312 8.312 8.571 -0.259 RESID 100 (F): N 127.036 127.036 123.946 3.090 RESID 100 (F): HA 5.103 5.103 4.383 0.720 RESID 100 (F): C 175.806 175.806 175.922 -0.116 RESID 100 (F): CA 57.180 57.180 58.677 -1.497 RESID 100 (F): CB 39.179 39.179 38.775 0.404 RESID 100 (F): H 8.144 8.144 7.793 0.351 RESID 101 (C): N 120.536 120.536 123.137 -2.601 RESID 101 (C): HA 3.505 3.505 3.730 -0.225 RESID 101 (C): C 175.061 175.061 175.279 -0.218 RESID 101 (C): CA 63.460 63.460 59.899 3.561 RESID 101 (C): CB 25.123 25.123 25.123 -0.000 RESID 101 (C): H 9.459 9.459 8.650 0.809 RESID 102 (N): N 115.763 115.763 119.169 -3.406 RESID 102 (N): HA 4.222 4.222 4.394 -0.172 RESID 102 (N): C 177.024 177.024 176.793 0.231 RESID 102 (N): CA 56.919 56.919 56.008 0.910 RESID 102 (N): CB 39.207 39.207 38.608 0.599 RESID 102 (N): H 7.188 7.188 8.184 -0.996 RESID 103 (G): N 109.259 109.259 106.334 2.925 RESID 103 (G): C 174.936 174.936 175.853 -0.917 RESID 103 (G): CA 46.868 46.868 46.909 -0.041 RESID 103 (G): H 9.310 9.310 8.263 1.047 RESID 104 (G): N 107.133 107.133 109.726 -2.593 RESID 104 (G): C 174.918 174.918 176.083 -1.165 RESID 104 (G): CA 47.125 47.125 46.256 0.869 RESID 104 (G): H 6.864 6.864 7.642 -0.778 RESID 105 (K): N 120.477 120.477 122.941 -2.464 RESID 105 (K): HA 3.909 3.909 4.014 -0.105 RESID 105 (K): C 179.483 179.483 179.201 0.282 RESID 105 (K): CA 60.559 60.559 59.622 0.937 RESID 105 (K): CB 32.086 32.086 32.241 -0.155 RESID 106 (Q): N 119.776 119.776 117.973 1.803 RESID 106 (Q): HA 4.176 4.176 4.018 0.158 RESID 106 (Q): C 179.395 179.395 178.210 1.185 RESID 106 (Q): CA 59.116 59.116 59.071 0.046 RESID 106 (Q): CB 29.337 29.337 28.550 0.787 RESID 106 (Q): H 8.516 8.516 8.532 -0.016 RESID 107 (F): N 123.271 123.271 119.892 3.379 RESID 107 (F): HA 4.212 4.212 4.348 -0.136 RESID 107 (F): C 178.316 178.316 177.220 1.096 RESID 107 (F): CA 62.570 62.570 60.706 1.864 RESID 107 (F): CB 39.919 39.919 39.267 0.652 RESID 107 (F): H 7.746 7.746 7.524 0.222 RESID 108 (D): N 117.940 117.940 120.985 -3.045 RESID 108 (D): HA 4.377 4.377 4.440 -0.063 RESID 108 (D): C 177.416 177.416 178.236 -0.820 RESID 108 (D): CA 58.469 58.469 57.718 0.751 RESID 108 (D): CB 44.090 44.090 40.946 3.144 RESID 109 (A): N 118.985 118.985 122.315 -3.330 RESID 109 (A): HA 4.060 4.060 4.010 0.050 RESID 109 (A): C 180.599 180.599 179.211 1.388 RESID 109 (A): CA 55.118 55.118 55.395 -0.277 RESID 109 (A): CB 18.137 18.137 18.646 -0.509 RESID 109 (A): H 8.290 8.290 8.280 0.010 RESID 110 (L): N 120.842 120.842 119.911 0.931 RESID 110 (L): HA 4.086 4.086 3.787 0.299 RESID 110 (L): C 177.909 177.909 178.677 -0.768 RESID 110 (L): CA 57.797 57.797 58.002 -0.205 RESID 110 (L): CB 41.679 41.679 41.651 0.028 RESID 110 (L): H 7.749 7.749 7.542 0.207 RESID 111 (L): N 117.658 117.658 116.995 0.663 RESID 111 (L): HA 3.713 3.713 3.794 -0.081 RESID 111 (L): C 179.924 179.924 179.241 0.683 RESID 111 (L): CA 58.212 58.212 57.415 0.797 RESID 111 (L): CB 38.962 38.962 41.029 -2.067 RESID 111 (L): H 7.737 7.737 7.403 0.334 RESID 112 (Q): N 119.073 119.073 118.585 0.488 RESID 112 (Q): HA 4.142 4.142 4.154 -0.012 RESID 112 (Q): C 181.257 181.257 178.937 2.320 RESID 112 (Q): CA 58.985 58.985 57.736 1.249 RESID 112 (Q): CB 29.368 29.368 28.111 1.257 RESID 112 (Q): H 8.462 8.462 8.259 0.203 RESID 113 (E): N 123.470 123.470 118.780 4.690 RESID 113 (E): HA 4.193 4.193 4.093 0.100 RESID 113 (E): C 178.068 178.068 178.363 -0.295 RESID 113 (E): CA 59.243 59.243 58.330 0.913 RESID 113 (E): CB 29.288 29.288 29.377 -0.089 RESID 114 (Q): N 117.862 117.862 115.569 2.293 RESID 114 (Q): HA 4.599 4.599 4.408 0.191 RESID 114 (Q): C 174.545 174.545 176.282 -1.737 RESID 114 (Q): CA 56.487 56.487 56.761 -0.274 RESID 114 (Q): CB 25.764 25.764 29.181 -3.417 RESID 114 (Q): H 7.510 7.510 7.374 0.136 RESID 115 (S): N 109.754 109.754 110.066 -0.312 RESID 115 (S): HA 4.193 4.193 4.099 0.094 RESID 115 (S): C 172.384 172.384 173.338 -0.954 RESID 115 (S): CA 60.405 60.405 58.998 1.407 RESID 115 (S): CB 61.365 61.365 61.817 -0.452 RESID 115 (S): H 7.942 7.942 8.084 -0.142 RESID 116 (A): N 121.647 121.647 123.676 -2.029 RESID 116 (A): HA 4.803 4.803 4.313 0.490 RESID 116 (A): C 176.827 176.827 176.821 0.006 RESID 116 (A): CA 51.772 51.772 52.819 -1.047 RESID 116 (A): CB 21.370 21.370 19.868 1.502 RESID 116 (A): H 7.798 7.798 7.660 0.138 RESID 117 (Q): N 118.679 118.679 119.626 -0.947 RESID 117 (Q): HA 4.611 4.611 4.730 -0.119 RESID 117 (Q): C 173.863 173.863 174.850 -0.987 RESID 117 (Q): CA 54.672 54.672 54.726 -0.054 RESID 117 (Q): CB 30.843 30.843 31.472 -0.629 RESID 117 (Q): H 8.591 8.591 8.805 -0.214 RESID 118 (R): N 128.711 128.711 126.523 2.188 RESID 118 (R): HA 3.359 3.359 3.873 -0.514 RESID 118 (R): C 176.859 176.859 176.541 0.318 RESID 118 (R): CA 56.149 56.149 56.681 -0.532 RESID 118 (R): CB 30.320 30.320 30.331 -0.011 RESID 119 (V): N 132.609 132.609 127.037 5.572 RESID 119 (V): HA 4.128 4.128 4.207 -0.079 RESID 119 (V): C 176.801 176.801 174.657 2.144 RESID 119 (V): CA 62.278 62.278 61.735 0.543 RESID 119 (V): CB 32.689 32.689 29.775 2.914 RESID 119 (V): H 9.568 9.568 8.714 0.854 RESID 120 (G): N 116.879 116.879 106.882 9.997 RESID 120 (G): C 172.806 172.806 172.350 0.456 RESID 120 (G): CA 44.087 44.087 45.049 -0.962 RESID 120 (G): H 8.771 8.771 7.225 1.546 RESID 121 (E): N 119.353 119.353 119.406 -0.053 RESID 121 (E): HA 4.671 4.671 4.760 -0.089 RESID 121 (E): C 177.354 177.354 175.920 1.434 RESID 121 (E): CA 54.568 54.568 54.941 -0.374 RESID 121 (E): CB 31.658 31.658 32.742 -1.084 RESID 122 (M): N 123.600 123.600 123.925 -0.325 RESID 122 (M): HA 4.469 4.469 4.799 -0.330 RESID 122 (M): C 175.555 175.555 175.492 0.063 RESID 122 (M): CA 56.925 56.925 56.152 0.773 RESID 122 (M): CB 34.256 34.256 33.551 0.705 RESID 122 (M): H 8.917 8.917 8.626 0.291 RESID 123 (L): N 130.351 130.351 127.179 3.172 RESID 123 (L): HA 4.348 4.348 4.520 -0.172 RESID 123 (L): C 173.492 173.492 174.459 -0.967 RESID 123 (L): CA 53.800 53.800 53.486 0.314 RESID 123 (L): CB 41.185 41.185 42.667 -1.482 RESID 123 (L): H 7.667 7.667 8.218 -0.551 RESID 124 (L): N 127.925 127.925 127.238 0.687 RESID 124 (L): HA 5.059 5.059 4.719 0.340 RESID 124 (L): C 176.395 176.395 176.415 -0.020 RESID 124 (L): CA 54.190 54.190 53.250 0.940 RESID 124 (L): CB 41.240 41.240 41.997 -0.757 RESID 124 (L): H 8.385 8.385 8.405 -0.020 RESID 125 (I): N 125.353 125.353 124.274 1.079 RESID 125 (I): HA 4.168 4.168 4.167 0.001 RESID 125 (I): C 173.620 173.620 174.916 -1.296 RESID 125 (I): CA 61.563 61.563 61.697 -0.134 RESID 125 (I): CB 39.350 39.350 39.313 0.037 RESID 125 (I): H 8.991 8.991 8.734 0.257 RESID 126 (D): N 126.912 126.912 127.498 -0.586 RESID 126 (D): HA 5.057 5.057 5.423 -0.366 RESID 126 (D): C 177.281 177.281 176.258 1.023 RESID 126 (D): CA 51.650 51.650 52.483 -0.833 RESID 126 (D): CB 42.040 42.040 43.077 -1.037 RESID 127 (A): N 131.253 131.253 130.442 0.811 RESID 127 (A): HA 4.319 4.319 4.498 -0.179 RESID 127 (A): C 178.727 178.727 178.177 0.550 RESID 127 (A): CA 54.820 54.820 54.234 0.585 RESID 127 (A): CB 19.130 19.130 19.098 0.032 RESID 127 (A): H 10.021 10.021 8.813 1.208 RESID 128 (S): N 111.765 111.765 111.858 -0.093 RESID 128 (S): HA 4.208 4.208 4.435 -0.227 RESID 128 (S): C 174.873 174.873 174.961 -0.088 RESID 128 (S): CA 62.010 62.010 60.117 1.893 RESID 128 (S): CB 63.330 63.330 63.540 -0.210 RESID 128 (S): H 8.402 8.402 8.253 0.149 RESID 129 (E): N 119.983 119.983 120.145 -0.162 RESID 129 (E): HA 4.474 4.474 4.443 0.031 RESID 129 (E): C 176.030 176.030 175.646 0.384 RESID 129 (E): CA 56.407 56.407 56.733 -0.326 RESID 129 (E): CB 32.430 32.430 31.945 0.485 RESID 130 (N): N 116.806 116.806 118.057 -1.251 RESID 130 (N): HA 5.245 5.245 5.121 0.124 RESID 130 (N): C 171.685 171.685 173.784 -2.099 RESID 130 (N): CA 51.020 51.020 50.376 0.645 RESID 130 (N): CB 40.180 40.180 40.343 -0.163 RESID 130 (N): H 8.440 8.440 8.285 0.155 RESID 131 (P): HA 4.564 4.564 4.721 -0.157 RESID 131 (P): C 176.382 176.382 176.514 -0.132 RESID 131 (P): CA 63.853 63.853 63.344 0.509 RESID 131 (P): CB 32.247 32.247 32.092 0.155 RESID 132 (E): N 120.155 120.155 119.769 0.386 RESID 132 (E): HA 5.107 5.107 4.846 0.261 RESID 132 (E): C 174.629 174.629 175.087 -0.458 RESID 132 (E): CA 53.055 53.055 53.224 -0.169 RESID 132 (E): CB 29.318 29.318 31.056 -1.738 RESID 133 (P): HA 4.000 4.000 4.305 -0.305 RESID 133 (P): C 177.798 177.798 178.203 -0.405 RESID 133 (P): CA 65.684 65.684 64.968 0.716 RESID 133 (P): CB 31.833 31.833 32.245 -0.412 RESID 134 (E): N 123.048 123.048 118.119 4.929 RESID 134 (E): HA 5.300 5.300 4.157 1.143 RESID 134 (E): C 178.429 178.429 178.801 -0.372 RESID 134 (E): CA 57.494 57.494 59.523 -2.029 RESID 134 (E): CB 26.760 26.760 28.230 -1.470 RESID 135 (T): N 113.971 113.971 113.993 -0.022 RESID 135 (T): HA 4.176 4.176 4.191 -0.015 RESID 135 (T): C 176.490 176.490 175.348 1.142 RESID 135 (T): CA 64.979 64.979 64.858 0.121 RESID 135 (T): CB 69.064 69.064 68.760 0.304 RESID 135 (T): H 8.025 8.025 7.596 0.429 RESID 136 (E): N 119.297 119.297 119.326 -0.029 RESID 136 (E): HA 4.600 4.600 4.462 0.138 RESID 136 (E): C 178.528 178.528 176.554 1.974 RESID 136 (E): CA 56.407 56.407 56.552 -0.145 RESID 136 (E): CB 32.221 32.221 30.706 1.515 RESID 137 (S): N 117.339 117.339 113.463 3.876 RESID 137 (S): HA 4.019 4.019 4.682 -0.663 RESID 137 (S): C 175.727 175.727 176.176 -0.449 RESID 137 (S): CA 62.337 62.337 59.436 2.901 RESID 137 (S): CB 61.527 61.527 65.726 -4.199 RESID 137 (S): H 8.905 8.905 7.793 1.112 RESID 138 (N): N 124.278 124.278 123.225 1.053 RESID 138 (N): HA 4.621 4.621 4.808 -0.187 RESID 138 (N): C 175.787 175.787 175.149 0.638 RESID 138 (N): CA 57.690 57.690 57.438 0.251 RESID 138 (N): CB 34.196 34.196 36.134 -1.938 RESID 138 (N): H 8.481 8.481 8.832 -0.351 RESID 139 (P): HA 4.469 4.469 4.360 0.109 RESID 139 (P): C 180.133 180.133 178.431 1.702 RESID 139 (P): CA 65.698 65.698 65.612 0.086 RESID 139 (P): CB 30.591 30.591 31.583 -0.992 RESID 140 (W): N 120.294 120.294 119.758 0.536 RESID 140 (W): HA 4.341 4.341 4.409 -0.068 RESID 140 (W): C 179.336 179.336 177.946 1.390 RESID 140 (W): CA 62.303 62.303 60.858 1.445 RESID 140 (W): CB 30.884 30.884 29.291 1.593 RESID 140 (W): H 7.067 7.067 7.918 -0.851 RESID 141 (V): N 123.735 123.735 118.643 5.092 RESID 141 (V): HA 3.763 3.763 3.722 0.041 RESID 141 (V): C 177.493 177.493 178.323 -0.830 RESID 141 (V): CA 66.720 66.720 67.266 -0.546 RESID 141 (V): CB 31.420 31.420 31.513 -0.093 RESID 141 (V): H 9.699 9.699 8.561 1.138 RESID 142 (E): N 120.710 120.710 120.398 0.312 RESID 142 (E): HA 3.752 3.752 3.926 -0.174 RESID 142 (E): C 178.906 178.906 178.568 0.338 RESID 142 (E): CA 59.516 59.516 60.201 -0.685 RESID 142 (E): CB 29.579 29.579 29.612 -0.033 RESID 143 (Q): N 115.452 115.452 121.491 -6.039 RESID 143 (Q): HA 4.333 4.333 4.000 0.333 RESID 143 (Q): C 177.691 177.691 177.527 0.164 RESID 143 (Q): CA 59.232 59.232 59.200 0.032 RESID 143 (Q): CB 28.564 28.564 28.921 -0.357 RESID 144 (W): N 127.610 127.610 120.656 6.954 RESID 144 (W): HA 3.355 3.355 4.072 -0.717 RESID 144 (W): C 178.191 178.191 178.756 -0.565 RESID 144 (W): CA 62.853 62.853 60.144 2.709 RESID 144 (W): CB 28.564 28.564 29.002 -0.438 RESID 144 (W): H 9.263 9.263 8.510 0.753 RESID 145 (G): N 129.700 129.700 105.655 24.045 RESID 145 (G): C 177.335 177.335 175.837 1.498 RESID 145 (G): CA 46.801 46.801 47.424 -0.623 RESID 145 (G): H 8.841 8.841 8.815 0.026 RESID 146 (T): N 111.360 111.360 117.629 -6.269 RESID 146 (T): HA 4.329 4.329 4.049 0.280 RESID 146 (T): C 175.550 175.550 175.265 0.285 RESID 146 (T): CA 63.380 63.380 66.091 -2.712 RESID 146 (T): CB 69.764 69.764 68.531 1.232 RESID 146 (T): H 7.543 7.543 7.439 0.104 RESID 147 (L): N 121.255 121.255 117.866 3.389 RESID 147 (L): HA 4.070 4.070 4.234 -0.164 RESID 147 (L): C 177.137 177.137 177.276 -0.139 RESID 147 (L): CA 54.603 54.603 54.917 -0.314 RESID 147 (L): CB 41.165 41.165 41.977 -0.812 RESID 147 (L): H 7.471 7.471 7.482 -0.011 RESID 148 (L): N 117.751 117.751 118.859 -1.108 RESID 148 (L): HA 3.726 3.726 3.742 -0.016 RESID 148 (L): C 175.594 175.594 176.629 -1.035 RESID 148 (L): CA 53.829 53.829 56.227 -2.398 RESID 148 (L): CB 39.700 39.700 41.080 -1.380 RESID 148 (L): H 6.483 6.483 6.962 -0.479 N HA C CA CB H RESID 3 (E): 3.927 0.033 -0.227 1.020 -0.610 ----- RESID 4 (I): -2.454 0.367 0.080 1.897 4.777 -0.141 RESID 5 (G): 6.360 ----- -0.969 0.556 ----- 0.541 RESID 6 (I): 2.076 0.592 -0.427 0.185 -0.200 0.451 RESID 7 (F): 0.911 -0.250 -0.313 1.515 1.369 0.138 RESID 8 (V): 1.088 -0.249 -0.663 2.268 -0.192 -1.231 RESID 9 (G): 2.917 ----- -1.416 -0.033 ----- 0.751 RESID 10 (T): -1.495 0.129 -1.986 0.960 1.075 -0.791 RESID 11 (M): 12.278 -0.147 2.069 -0.803 -1.688 2.465 RESID 12 (Y): 0.981 0.035 0.091 -0.557 -0.611 0.750 RESID 13 (G): 2.033 ----- 1.311 0.640 ----- 0.292 RESID 14 (N): 10.455 -0.051 1.503 2.123 -0.047 2.465 RESID 15 (S): 5.235 -0.377 0.081 2.050 0.749 3.131 RESID 16 (L): -4.704 -0.068 -1.163 -0.006 0.013 -1.302 RESID 17 (L): 2.769 0.146 1.254 0.619 -0.371 -0.172 RESID 18 (V): 0.083 -0.356 0.653 0.596 0.240 0.574 RESID 19 (A): 0.771 -0.140 -1.269 0.114 2.485 0.423 RESID 20 (E): 0.748 0.133 1.707 0.048 -0.456 ----- RESID 21 (E): 3.314 -0.036 0.565 0.333 -0.015 ----- RESID 22 (A): -0.612 0.055 -0.235 -0.862 -0.100 -0.108 RESID 23 (E): 0.923 -0.493 -0.275 0.865 -0.676 ----- RESID 24 (A): 0.340 -0.008 1.221 0.363 -0.183 -0.324 RESID 25 (I): 2.452 0.074 0.371 -0.530 1.109 -0.610 RESID 26 (L): -0.637 0.014 0.458 0.180 -0.771 0.188 RESID 27 (T): 2.749 0.414 2.433 -0.716 -0.066 0.588 RESID 28 (A): 4.285 0.073 0.041 0.638 -0.578 -0.191 RESID 29 (Q): -0.430 0.068 -0.483 -0.311 -0.019 -0.677 RESID 30 (G): 2.353 ----- 0.350 -0.144 ----- 0.155 RESID 31 (H): -0.957 0.299 0.380 -0.284 1.787 -0.222 RESID 32 (K): 0.403 0.411 -0.438 -2.089 -0.550 ----- RESID 33 (A): 4.129 0.275 -0.471 -0.946 -0.135 0.421 RESID 34 (T): 0.756 -0.224 -1.975 0.042 1.125 -0.616 RESID 35 (V): 0.562 -0.028 -0.609 -0.572 0.275 -0.237 RESID 36 (F): 2.151 -0.251 -1.074 1.094 -0.124 0.228 RESID 37 (E): 2.216 0.281 0.201 -2.088 1.421 ----- RESID 38 (D): 1.383 -0.267 -0.171 3.502 -0.584 ----- RESID 39 (P): ----- -0.149 0.152 0.143 0.645 ----- RESID 40 (E): 0.902 0.006 0.554 0.069 0.219 ----- RESID 41 (L): 0.174 -0.067 0.796 0.015 -0.546 0.110 RESID 42 (S): -0.270 -0.137 0.892 0.967 -2.039 0.196 RESID 43 (D): -1.073 -0.068 -0.478 0.879 2.311 ----- RESID 44 (W): -2.246 -0.306 -1.064 0.733 0.126 -0.152 RESID 45 (L): -6.945 0.096 0.740 -0.105 -0.445 -0.798 RESID 46 (P): ----- 0.056 -1.723 0.275 0.017 ----- RESID 47 (Y): -4.580 -0.220 -1.902 -0.834 0.354 0.438 RESID 48 (Q): -2.057 -0.000 -2.299 1.332 2.902 -0.268 RESID 49 (D): -2.338 -0.016 0.545 -2.586 -0.963 ----- RESID 50 (K): 7.712 0.344 -1.812 -1.386 -1.539 ----- RESID 51 (Y): 4.255 0.412 0.824 -0.130 0.226 -0.233 RESID 52 (V): -0.938 0.185 0.356 -0.800 0.179 -0.413 RESID 53 (L): 4.556 -0.561 0.955 -1.798 -1.393 0.181 RESID 54 (V): 5.517 -0.332 -0.668 0.683 -1.543 -0.168 RESID 55 (V): 0.647 0.252 -0.128 -1.119 1.051 -0.314 RESID 56 (T): -5.587 1.028 -0.342 -2.113 -2.233 -0.200 RESID 57 (S): 11.683 -0.036 0.484 0.121 -2.100 -0.630 RESID 58 (T): -6.586 -0.585 -0.876 0.505 1.103 -1.900 RESID 59 (T): 6.326 -1.163 -1.441 -1.879 -1.175 0.040 RESID 60 (G): -2.593 ----- 0.663 0.817 ----- -0.645 RESID 61 (Q): 6.163 0.582 0.498 -0.702 -0.759 0.715 RESID 62 (G): 4.665 ----- -0.376 1.254 ----- 0.182 RESID 63 (D): 0.971 -0.754 0.142 0.272 -1.670 ----- RESID 64 (L): 1.381 -0.568 -1.532 -0.253 1.435 0.235 RESID 65 (P): ----- -0.417 -0.116 1.032 -0.292 ----- RESID 66 (D): 2.621 -0.247 1.386 1.505 -0.325 ----- RESID 67 (S): -0.136 -0.076 0.820 0.339 0.371 0.270 RESID 68 (I): 1.606 0.657 -1.074 0.121 3.293 0.019 RESID 69 (V): 3.362 -0.230 -0.376 -0.091 1.257 -0.430 RESID 70 (P): ----- -0.115 2.018 0.882 -0.337 ----- RESID 71 (L): -0.860 -0.280 -1.747 100.427 -0.548 0.307 RESID 72 (F): 0.239 -0.540 -1.097 0.325 0.911 -0.733 RESID 73 (Q): -0.403 -0.130 -0.639 -0.341 0.254 0.201 RESID 74 (G): -0.558 ----- -0.373 0.513 ----- 0.292 RESID 75 (I): 1.784 -0.342 1.372 0.303 0.687 0.066 RESID 76 (K): -0.047 -0.392 -0.725 0.011 0.342 ----- RESID 77 (D): -1.729 0.047 0.793 0.079 0.219 ----- RESID 78 (S): -0.386 0.187 0.524 5.734 -4.441 0.118 RESID 79 (L): 0.876 0.309 -1.999 -1.275 -3.793 -0.722 RESID 80 (G): 1.435 ----- -0.237 -0.531 ----- -1.016 RESID 81 (F): 1.630 -0.077 1.627 0.017 -1.260 0.154 RESID 82 (Q): 1.406 0.481 -0.057 1.228 0.857 1.234 RESID 83 (P): ----- -0.006 2.209 -0.234 -0.517 ----- RESID 84 (N): 3.092 0.090 -0.725 0.871 2.099 0.190 RESID 85 (L): 2.024 -0.602 -0.022 0.598 -0.450 -0.300 RESID 86 (R): 4.457 0.172 -0.004 -0.143 -0.813 ----- RESID 87 (Y): -1.361 0.565 -0.971 -0.924 3.301 0.592 RESID 88 (G): 4.307 ----- 0.884 -0.696 ----- 0.626 RESID 89 (V): -1.907 0.291 -0.902 0.069 1.316 -1.084 RESID 90 (I): -0.240 -0.436 -1.325 1.414 -0.084 -0.146 RESID 91 (A): 1.192 -0.512 -0.759 -0.212 -0.895 0.290 RESID 92 (L): 3.226 -0.474 3.005 3.512 -2.260 -0.245 RESID 93 (G): 1.102 ----- 2.640 0.681 ----- -0.077 RESID 94 (D): 2.060 -0.042 -1.137 2.446 0.674 ----- RESID 95 (S): 5.288 0.050 0.206 0.210 -1.207 0.074 RESID 96 (S): 3.407 -0.089 0.409 0.210 -0.463 0.926 RESID 97 (Y): 3.704 -0.337 -0.535 0.139 -2.510 0.498 RESID 98 (V): -2.660 -0.004 0.575 0.237 -0.047 -0.354 RESID 99 (N): 1.144 0.341 3.400 -0.108 0.511 -0.259 RESID 100 (F): 3.090 0.720 -0.116 -1.497 0.404 0.351 RESID 101 (C): -2.601 -0.225 -0.218 3.561 -0.000 0.809 RESID 102 (N): -3.406 -0.172 0.231 0.910 0.599 -0.996 RESID 103 (G): 2.925 ----- -0.917 -0.041 ----- 1.047 RESID 104 (G): -2.593 ----- -1.165 0.869 ----- -0.778 RESID 105 (K): -2.464 -0.105 0.282 0.937 -0.155 ----- RESID 106 (Q): 1.803 0.158 1.185 0.046 0.787 -0.016 RESID 107 (F): 3.379 -0.136 1.096 1.864 0.652 0.222 RESID 108 (D): -3.045 -0.063 -0.820 0.751 3.144 ----- RESID 109 (A): -3.330 0.050 1.388 -0.277 -0.509 0.010 RESID 110 (L): 0.931 0.299 -0.768 -0.205 0.028 0.207 RESID 111 (L): 0.663 -0.081 0.683 0.797 -2.067 0.334 RESID 112 (Q): 0.488 -0.012 2.320 1.249 1.257 0.203 RESID 113 (E): 4.690 0.100 -0.295 0.913 -0.089 ----- RESID 114 (Q): 2.293 0.191 -1.737 -0.274 -3.417 0.136 RESID 115 (S): -0.312 0.094 -0.954 1.407 -0.452 -0.142 RESID 116 (A): -2.029 0.490 0.006 -1.047 1.502 0.138 RESID 117 (Q): -0.947 -0.119 -0.987 -0.054 -0.629 -0.214 RESID 118 (R): 2.188 -0.514 0.318 -0.532 -0.011 ----- RESID 119 (V): 5.572 -0.079 2.144 0.543 2.914 0.854 RESID 120 (G): 9.997 ----- 0.456 -0.962 ----- 1.546 RESID 121 (E): -0.053 -0.089 1.434 -0.374 -1.084 ----- RESID 122 (M): -0.325 -0.330 0.063 0.773 0.705 0.291 RESID 123 (L): 3.172 -0.172 -0.967 0.314 -1.482 -0.551 RESID 124 (L): 0.687 0.340 -0.020 0.940 -0.757 -0.020 RESID 125 (I): 1.079 0.001 -1.296 -0.134 0.037 0.257 RESID 126 (D): -0.586 -0.366 1.023 -0.833 -1.037 ----- RESID 127 (A): 0.811 -0.179 0.550 0.585 0.032 1.208 RESID 128 (S): -0.093 -0.227 -0.088 1.893 -0.210 0.149 RESID 129 (E): -0.162 0.031 0.384 -0.326 0.485 ----- RESID 130 (N): -1.251 0.124 -2.099 0.645 -0.163 0.155 RESID 131 (P): ----- -0.157 -0.132 0.509 0.155 ----- RESID 132 (E): 0.386 0.261 -0.458 -0.169 -1.738 ----- RESID 133 (P): ----- -0.305 -0.405 0.716 -0.412 ----- RESID 134 (E): 4.929 1.143 -0.372 -2.029 -1.470 ----- RESID 135 (T): -0.022 -0.015 1.142 0.121 0.304 0.429 RESID 136 (E): -0.029 0.138 1.974 -0.145 1.515 ----- RESID 137 (S): 3.876 -0.663 -0.449 2.901 -4.199 1.112 RESID 138 (N): 1.053 -0.187 0.638 0.251 -1.938 -0.351 RESID 139 (P): ----- 0.109 1.702 0.086 -0.992 ----- RESID 140 (W): 0.536 -0.068 1.390 1.445 1.593 -0.851 RESID 141 (V): 5.092 0.041 -0.830 -0.546 -0.093 1.138 RESID 142 (E): 0.312 -0.174 0.338 -0.685 -0.033 ----- RESID 143 (Q): -6.039 0.333 0.164 0.032 -0.357 ----- RESID 144 (W): 6.954 -0.717 -0.565 2.709 -0.438 0.753 RESID 145 (G): 24.045 ----- 1.498 -0.623 ----- 0.026 RESID 146 (T): -6.269 0.280 0.285 -2.712 1.232 0.104 RESID 147 (L): 3.389 -0.164 -0.139 -0.314 -0.812 -0.011 RESID 148 (L): -1.108 -0.016 -1.035 -2.398 -1.380 -0.479 DATA CS_STAT_INFO N RMS: 4.031 ppm Count: 138 Average Difference: -1.351 +/- 3.812 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 161 Average Difference: 0.006 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 1.123 ppm Count: 147 Average Difference: -0.027 +/- 1.127 ppm DATA CS_STAT_INFO CA RMS: 8.372 ppm Count: 147 Average Difference: -0.926 +/- 8.350 ppm DATA CS_STAT_INFO CB RMS: 1.396 ppm Count: 133 Average Difference: 0.075 +/- 1.399 ppm DATA CS_STAT_INFO HN RMS: 0.726 ppm Count: 109 Average Difference: -0.100 +/- 0.723 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.257 4.257 4.930 -0.673 RESID 2 (A): C 173.331 173.331 174.563 -1.232 RESID 2 (A): CA 51.641 51.641 50.812 0.829 RESID 2 (A): CB 20.315 20.315 22.986 -2.671 RESID 3 (E): N 122.603 122.603 120.551 2.052 RESID 3 (E): HA 5.295 5.295 5.311 -0.016 RESID 3 (E): C 174.634 174.634 175.186 -0.552 RESID 3 (E): CA 55.952 55.952 54.869 1.083 RESID 3 (E): CB 31.825 31.825 32.477 -0.652 RESID 4 (I): N 121.108 121.108 126.196 -5.088 RESID 4 (I): HA 5.092 5.092 4.975 0.117 RESID 4 (I): C 175.485 175.485 175.585 -0.100 RESID 4 (I): CA 59.930 59.930 57.763 2.167 RESID 4 (I): CB 43.739 43.739 38.603 5.136 RESID 4 (I): H 8.850 8.850 8.958 -0.108 RESID 5 (G): N 120.022 120.022 114.843 5.179 RESID 5 (G): C 171.252 171.252 172.160 -0.908 RESID 5 (G): CA 43.910 43.910 43.664 0.246 RESID 5 (G): H 8.366 8.366 8.471 -0.105 RESID 6 (I): N 127.376 127.376 125.182 2.194 RESID 6 (I): HA 5.249 5.249 4.602 0.647 RESID 6 (I): C 173.960 173.960 173.970 -0.010 RESID 6 (I): CA 60.061 60.061 59.943 0.118 RESID 6 (I): CB 38.103 38.103 39.545 -1.442 RESID 6 (I): H 9.039 9.039 8.449 0.590 RESID 7 (F): N 127.723 127.723 127.501 0.222 RESID 7 (F): HA 4.728 4.728 4.942 -0.214 RESID 7 (F): C 174.461 174.461 174.780 -0.319 RESID 7 (F): CA 58.422 58.422 56.411 2.011 RESID 7 (F): CB 42.067 42.067 39.799 2.268 RESID 7 (F): H 8.921 8.921 9.000 -0.079 RESID 8 (V): N 122.014 122.014 123.973 -1.959 RESID 8 (V): HA 4.867 4.867 4.881 -0.014 RESID 8 (V): C 175.511 175.511 175.869 -0.358 RESID 8 (V): CA 62.310 62.310 60.903 1.407 RESID 8 (V): CB 34.160 34.160 32.572 1.588 RESID 8 (V): H 7.255 7.255 8.280 -1.025 RESID 9 (G): N 117.003 117.003 111.940 5.063 RESID 9 (G): C 171.067 171.067 172.597 -1.530 RESID 9 (G): CA 44.730 44.730 44.061 0.669 RESID 9 (G): H 9.405 9.405 8.497 0.908 RESID 10 (T): N 117.936 117.936 116.543 1.393 RESID 10 (T): HA 5.116 5.116 4.574 0.542 RESID 10 (T): C 171.636 171.636 173.166 -1.530 RESID 10 (T): CA 59.660 59.660 60.372 -0.712 RESID 10 (T): CB 71.876 71.876 70.630 1.246 RESID 10 (T): H 7.467 7.467 7.993 -0.526 RESID 11 (M): N 130.850 130.850 118.490 12.360 RESID 11 (M): HA 4.596 4.596 4.878 -0.282 RESID 11 (M): C 177.484 177.484 174.398 3.086 RESID 11 (M): CA 55.740 55.740 55.963 -0.223 RESID 11 (M): CB 32.470 32.470 34.211 -1.740 RESID 11 (M): H 11.078 11.078 8.588 2.490 RESID 12 (Y): N 119.681 119.681 118.650 1.031 RESID 12 (Y): HA 4.936 4.936 4.849 0.087 RESID 12 (Y): C 176.883 176.883 176.824 0.059 RESID 12 (Y): CA 56.400 56.400 58.820 -2.420 RESID 12 (Y): CB 38.390 38.390 40.379 -1.989 RESID 12 (Y): H 8.626 8.626 8.038 0.588 RESID 13 (G): N 110.685 110.685 106.091 4.594 RESID 13 (G): C 176.800 176.800 174.143 2.657 RESID 13 (G): CA 46.048 46.048 45.502 0.546 RESID 13 (G): H 8.392 8.392 8.148 0.244 RESID 14 (N): N 130.657 130.657 121.006 9.651 RESID 14 (N): HA 4.432 4.432 4.473 -0.041 RESID 14 (N): C 178.769 178.769 176.377 2.392 RESID 14 (N): CA 58.504 58.504 56.418 2.086 RESID 14 (N): CB 38.367 38.367 38.703 -0.336 RESID 14 (N): H 11.051 11.051 8.397 2.654 RESID 15 (S): N 119.853 119.853 115.364 4.489 RESID 15 (S): HA 3.833 3.833 4.264 -0.431 RESID 15 (S): C 175.973 175.973 176.239 -0.266 RESID 15 (S): CA 62.590 62.590 60.938 1.652 RESID 15 (S): CB 63.883 63.883 62.999 0.884 RESID 15 (S): H 11.191 11.191 7.654 3.537 RESID 16 (L): N 119.295 119.295 124.820 -5.525 RESID 16 (L): HA 4.018 4.018 4.036 -0.018 RESID 16 (L): C 176.898 176.898 178.110 -1.212 RESID 16 (L): CA 57.352 57.352 57.627 -0.275 RESID 16 (L): CB 41.722 41.722 41.547 0.175 RESID 16 (L): H 6.422 6.422 7.857 -1.435 RESID 17 (L): N 122.509 122.509 118.869 3.640 RESID 17 (L): HA 4.232 4.232 4.054 0.178 RESID 17 (L): C 179.688 179.688 178.532 1.156 RESID 17 (L): CA 58.723 58.723 57.855 0.868 RESID 17 (L): CB 40.829 40.829 41.845 -1.016 RESID 17 (L): H 7.549 7.549 8.211 -0.662 RESID 18 (V): N 118.755 118.755 118.423 0.332 RESID 18 (V): HA 3.289 3.289 3.696 -0.407 RESID 18 (V): C 178.607 178.607 178.042 0.565 RESID 18 (V): CA 67.060 67.060 65.381 1.679 RESID 18 (V): CB 31.220 31.220 30.750 0.470 RESID 18 (V): H 7.888 7.888 7.392 0.496 RESID 19 (A): N 123.221 123.221 122.955 0.266 RESID 19 (A): HA 3.788 3.788 3.879 -0.091 RESID 19 (A): C 178.395 178.395 179.574 -1.179 RESID 19 (A): CA 55.590 55.590 55.655 -0.065 RESID 19 (A): CB 20.480 20.480 18.005 2.475 RESID 19 (A): H 8.225 8.225 8.115 0.110 RESID 20 (E): N 119.581 119.581 118.357 1.224 RESID 20 (E): HA 4.033 4.033 3.893 0.140 RESID 20 (E): C 181.070 181.070 179.359 1.711 RESID 20 (E): CA 59.740 59.740 59.537 0.203 RESID 20 (E): CB 29.030 29.030 29.456 -0.426 RESID 21 (E): N 122.380 122.380 119.342 3.038 RESID 21 (E): HA 4.032 4.032 4.047 -0.015 RESID 21 (E): C 179.510 179.510 178.961 0.549 RESID 21 (E): CA 59.445 59.445 59.260 0.186 RESID 21 (E): CB 29.231 29.231 29.370 -0.139 RESID 22 (A): N 122.395 122.395 122.412 -0.017 RESID 22 (A): HA 4.059 4.059 4.004 0.055 RESID 22 (A): C 178.942 178.942 179.304 -0.362 RESID 22 (A): CA 54.750 54.750 55.617 -0.867 RESID 22 (A): CB 18.000 18.000 18.154 -0.154 RESID 22 (A): H 8.434 8.434 8.601 -0.167 RESID 23 (E): N 120.013 120.013 118.930 1.083 RESID 23 (E): HA 3.426 3.426 3.935 -0.509 RESID 23 (E): C 178.413 178.413 178.662 -0.249 RESID 23 (E): CA 60.410 60.410 59.535 0.875 RESID 23 (E): CB 28.910 28.910 29.622 -0.712 RESID 24 (A): N 122.821 122.821 122.470 0.351 RESID 24 (A): HA 4.058 4.058 4.097 -0.039 RESID 24 (A): C 181.090 181.090 179.876 1.214 RESID 24 (A): CA 55.550 55.550 55.206 0.343 RESID 24 (A): CB 18.070 18.070 18.294 -0.225 RESID 24 (A): H 7.451 7.451 7.714 -0.263 RESID 25 (I): N 121.721 121.721 119.489 2.232 RESID 25 (I): HA 3.684 3.684 3.649 0.035 RESID 25 (I): C 178.484 178.484 178.231 0.253 RESID 25 (I): CA 65.173 65.173 66.052 -0.879 RESID 25 (I): CB 39.134 39.134 38.069 1.065 RESID 25 (I): H 7.683 7.683 8.384 -0.701 RESID 26 (L): N 120.008 120.008 120.539 -0.531 RESID 26 (L): HA 4.175 4.175 4.176 -0.001 RESID 26 (L): C 179.957 179.957 179.468 0.489 RESID 26 (L): CA 58.030 58.030 58.016 0.014 RESID 26 (L): CB 41.210 41.210 41.923 -0.713 RESID 26 (L): H 8.626 8.626 8.286 0.340 RESID 27 (T): N 118.391 118.391 115.700 2.691 RESID 27 (T): HA 4.545 4.545 4.161 0.384 RESID 27 (T): C 179.074 179.074 177.460 1.614 RESID 27 (T): CA 65.946 65.946 66.475 -0.529 RESID 27 (T): CB 68.620 68.620 68.811 -0.191 RESID 27 (T): H 8.782 8.782 8.034 0.748 RESID 28 (A): N 126.965 126.965 123.741 3.224 RESID 28 (A): HA 4.212 4.212 4.142 0.070 RESID 28 (A): C 179.423 179.423 178.976 0.447 RESID 28 (A): CA 54.860 54.860 54.422 0.438 RESID 28 (A): CB 17.650 17.650 18.302 -0.652 RESID 28 (A): H 7.787 7.787 8.155 -0.368 RESID 29 (Q): N 116.223 116.223 116.086 0.137 RESID 29 (Q): HA 4.132 4.132 4.138 -0.006 RESID 29 (Q): C 176.526 176.526 176.614 -0.088 RESID 29 (Q): CA 56.660 56.660 56.249 0.411 RESID 29 (Q): CB 29.336 29.336 29.261 0.075 RESID 29 (Q): H 7.359 7.359 8.018 -0.659 RESID 30 (G): N 106.607 106.607 105.541 1.066 RESID 30 (G): C 174.813 174.813 174.787 0.026 RESID 30 (G): CA 44.470 44.470 44.779 -0.309 RESID 30 (G): H 7.900 7.900 7.540 0.360 RESID 31 (H): N 120.071 120.071 120.233 -0.162 RESID 31 (H): HA 4.835 4.835 4.511 0.324 RESID 31 (H): C 174.690 174.690 173.979 0.711 RESID 31 (H): CA 55.940 55.940 56.547 -0.607 RESID 31 (H): CB 32.220 32.220 30.889 1.331 RESID 31 (H): H 7.556 7.556 7.919 -0.363 RESID 32 (K): N 122.416 122.416 119.219 3.197 RESID 32 (K): HA 4.729 4.729 4.704 0.025 RESID 32 (K): C 174.518 174.518 174.361 0.157 RESID 32 (K): CA 54.906 54.906 55.000 -0.094 RESID 32 (K): CB 32.927 32.927 35.111 -2.184 RESID 33 (A): N 130.747 130.747 125.926 4.821 RESID 33 (A): HA 5.841 5.841 5.437 0.404 RESID 33 (A): C 175.582 175.582 175.986 -0.404 RESID 33 (A): CA 50.024 50.024 51.323 -1.299 RESID 33 (A): CB 22.439 22.439 22.457 -0.018 RESID 33 (A): H 8.813 8.813 8.588 0.225 RESID 34 (T): N 117.711 117.711 117.290 0.421 RESID 34 (T): HA 4.360 4.360 4.500 -0.140 RESID 34 (T): C 171.283 171.283 173.406 -2.123 RESID 34 (T): CA 61.832 61.832 61.861 -0.029 RESID 34 (T): CB 71.968 71.968 70.053 1.915 RESID 34 (T): H 7.793 7.793 8.773 -0.980 RESID 35 (V): N 127.185 127.185 126.845 0.340 RESID 35 (V): HA 4.159 4.159 4.143 0.016 RESID 35 (V): C 174.646 174.646 175.314 -0.668 RESID 35 (V): CA 62.061 62.061 62.978 -0.917 RESID 35 (V): CB 32.673 32.673 32.225 0.448 RESID 35 (V): H 8.468 8.468 8.661 -0.193 RESID 36 (F): N 128.203 128.203 126.942 1.261 RESID 36 (F): HA 4.551 4.551 4.762 -0.211 RESID 36 (F): C 174.274 174.274 175.572 -1.298 RESID 36 (F): CA 57.868 57.868 56.689 1.179 RESID 36 (F): CB 40.423 40.423 40.643 -0.220 RESID 36 (F): H 9.135 9.135 8.968 0.167 RESID 37 (E): N 124.111 124.111 122.136 1.975 RESID 37 (E): HA 4.450 4.450 4.148 0.302 RESID 37 (E): C 176.015 176.015 175.709 0.306 RESID 37 (E): CA 55.617 55.617 57.862 -2.245 RESID 37 (E): CB 31.744 31.744 30.208 1.536 RESID 38 (D): N 121.124 121.124 119.601 1.523 RESID 38 (D): HA 4.897 4.897 5.150 -0.253 RESID 38 (D): C 174.013 174.013 174.155 -0.142 RESID 38 (D): CA 54.494 54.494 50.981 3.513 RESID 38 (D): CB 40.735 40.735 41.371 -0.636 RESID 39 (P): HA 4.646 4.646 4.763 -0.117 RESID 39 (P): C 176.323 176.323 175.873 0.450 RESID 39 (P): CA 63.233 63.233 63.036 0.197 RESID 39 (P): CB 34.473 34.473 33.841 0.632 RESID 40 (E): N 119.725 119.725 118.769 0.956 RESID 40 (E): HA 4.719 4.719 4.834 -0.115 RESID 40 (E): C 177.896 177.896 177.635 0.261 RESID 40 (E): CA 53.830 53.830 53.367 0.463 RESID 40 (E): CB 33.505 33.505 33.456 0.049 RESID 41 (L): N 124.500 124.500 124.646 -0.146 RESID 41 (L): HA 3.899 3.899 3.917 -0.018 RESID 41 (L): C 178.785 178.785 178.097 0.688 RESID 41 (L): CA 58.544 58.544 58.297 0.247 RESID 41 (L): CB 41.674 41.674 42.156 -0.482 RESID 41 (L): H 9.202 9.202 8.760 0.442 RESID 42 (S): N 111.207 111.207 113.898 -2.691 RESID 42 (S): HA 4.013 4.013 4.211 -0.198 RESID 42 (S): C 176.393 176.393 176.037 0.356 RESID 42 (S): CA 61.564 61.564 61.125 0.439 RESID 42 (S): CB 60.532 60.532 62.602 -2.070 RESID 42 (S): H 8.412 8.412 8.769 -0.357 RESID 43 (D): N 120.569 120.569 120.959 -0.390 RESID 43 (D): HA 4.460 4.460 4.565 -0.105 RESID 43 (D): C 176.219 176.219 175.985 0.234 RESID 43 (D): CA 56.920 56.920 55.941 0.979 RESID 43 (D): CB 42.830 42.830 40.579 2.251 RESID 44 (W): N 119.197 119.197 121.011 -1.814 RESID 44 (W): HA 4.215 4.215 4.602 -0.387 RESID 44 (W): C 177.212 177.212 178.270 -1.058 RESID 44 (W): CA 59.458 59.458 58.218 1.240 RESID 44 (W): CB 30.394 30.394 30.889 -0.495 RESID 44 (W): H 7.441 7.441 7.528 -0.087 RESID 45 (L): N 115.001 115.001 122.573 -7.572 RESID 45 (L): HA 4.175 4.175 4.185 -0.010 RESID 45 (L): C 176.359 176.359 175.760 0.599 RESID 45 (L): CA 59.501 59.501 59.876 -0.375 RESID 45 (L): CB 39.363 39.363 39.031 0.332 RESID 45 (L): H 7.590 7.590 8.701 -1.111 RESID 46 (P): HA 4.373 4.373 4.365 0.008 RESID 46 (P): C 176.821 176.821 177.425 -0.604 RESID 46 (P): CA 65.173 65.173 64.123 1.050 RESID 46 (P): CB 31.628 31.628 30.678 0.950 RESID 47 (Y): N 114.318 114.318 118.176 -3.858 RESID 47 (Y): HA 4.147 4.147 4.652 -0.505 RESID 47 (Y): C 175.807 175.807 177.394 -1.587 RESID 47 (Y): CA 59.193 59.193 58.028 1.165 RESID 47 (Y): CB 38.091 38.091 38.164 -0.073 RESID 47 (Y): H 8.276 8.276 8.327 -0.051 RESID 48 (Q): N 117.482 117.482 118.750 -1.268 RESID 48 (Q): HA 3.875 3.875 4.031 -0.156 RESID 48 (Q): C 174.396 174.396 175.751 -1.355 RESID 48 (Q): CA 60.000 60.000 59.080 0.920 RESID 48 (Q): CB 30.961 30.961 28.824 2.137 RESID 48 (Q): H 7.313 7.313 7.652 -0.339 RESID 49 (D): N 115.298 115.298 112.684 2.614 RESID 49 (D): HA 4.703 4.703 4.592 0.111 RESID 49 (D): C 176.365 176.365 175.720 0.645 RESID 49 (D): CA 51.804 51.804 53.610 -1.806 RESID 49 (D): CB 40.204 40.204 40.407 -0.203 RESID 50 (K): N 124.506 124.506 118.126 6.380 RESID 50 (K): HA 4.593 4.593 4.657 -0.064 RESID 50 (K): C 173.073 173.073 174.952 -1.879 RESID 50 (K): CA 54.603 54.603 55.365 -0.762 RESID 50 (K): CB 33.504 33.504 35.885 -2.381 RESID 51 (Y): N 119.088 119.088 116.284 2.804 RESID 51 (Y): HA 6.079 6.079 5.727 0.352 RESID 51 (Y): C 175.893 175.893 176.102 -0.209 RESID 51 (Y): CA 56.407 56.407 57.294 -0.887 RESID 51 (Y): CB 42.658 42.658 41.562 1.096 RESID 51 (Y): H 7.772 7.772 7.975 -0.203 RESID 52 (V): N 112.744 112.744 113.494 -0.750 RESID 52 (V): HA 5.485 5.485 5.343 0.142 RESID 52 (V): C 173.932 173.932 173.911 0.021 RESID 52 (V): CA 58.843 58.843 60.310 -1.468 RESID 52 (V): CB 36.318 36.318 36.520 -0.202 RESID 52 (V): H 8.636 8.636 8.900 -0.264 RESID 53 (L): N 124.951 124.951 120.072 4.879 RESID 53 (L): HA 4.902 4.902 5.404 -0.502 RESID 53 (L): C 175.011 175.011 174.123 0.888 RESID 53 (L): CA 52.768 52.768 54.048 -1.280 RESID 53 (L): CB 45.254 45.254 46.241 -0.987 RESID 53 (L): H 9.163 9.163 8.961 0.202 RESID 54 (V): N 128.590 128.590 125.480 3.110 RESID 54 (V): HA 4.427 4.427 4.480 -0.053 RESID 54 (V): C 173.920 173.920 174.158 -0.238 RESID 54 (V): CA 62.000 62.000 62.138 -0.138 RESID 54 (V): CB 32.659 32.659 33.343 -0.684 RESID 54 (V): H 8.635 8.635 8.817 -0.182 RESID 55 (V): N 128.366 128.366 128.679 -0.313 RESID 55 (V): HA 5.130 5.130 5.091 0.039 RESID 55 (V): C 174.780 174.780 173.862 0.918 RESID 55 (V): CA 59.759 59.759 60.150 -0.391 RESID 55 (V): CB 32.870 32.870 33.205 -0.335 RESID 55 (V): H 8.592 8.592 8.605 -0.013 RESID 56 (T): N 117.480 117.480 124.450 -6.970 RESID 56 (T): HA 6.170 6.170 5.059 1.111 RESID 56 (T): C 172.940 172.940 174.295 -1.355 RESID 56 (T): CA 58.470 58.470 61.155 -2.685 RESID 56 (T): CB 70.116 70.116 72.103 -1.987 RESID 56 (T): H 8.400 8.400 8.387 0.013 RESID 57 (S): N 127.922 127.922 121.428 6.494 RESID 57 (S): HA 5.474 5.474 4.744 0.730 RESID 57 (S): C 173.902 173.902 174.196 -0.294 RESID 57 (S): CA 56.692 56.692 58.439 -1.747 RESID 57 (S): CB 64.142 64.142 64.023 0.119 RESID 57 (S): H 8.061 8.061 9.011 -0.950 RESID 58 (T): N 108.858 108.858 114.847 -5.989 RESID 58 (T): HA 4.441 4.441 5.172 -0.731 RESID 58 (T): C 172.910 172.910 174.099 -1.189 RESID 58 (T): CA 62.079 62.079 60.779 1.300 RESID 58 (T): CB 72.387 72.387 71.239 1.148 RESID 58 (T): H 6.312 6.312 8.131 -1.819 RESID 59 (T): N 122.985 122.985 114.327 8.658 RESID 59 (T): HA 3.349 3.349 4.574 -1.225 RESID 59 (T): C 172.660 172.660 174.520 -1.860 RESID 59 (T): CA 58.528 58.528 59.841 -1.313 RESID 59 (T): CB 69.981 69.981 71.289 -1.308 RESID 59 (T): H 8.799 8.799 8.631 0.168 RESID 60 (G): N 107.060 107.060 107.928 -0.868 RESID 60 (G): C 175.153 175.153 175.003 0.150 RESID 60 (G): CA 47.536 47.536 46.371 1.165 RESID 60 (G): H 8.141 8.141 8.638 -0.497 RESID 61 (Q): N 121.782 121.782 115.587 6.195 RESID 61 (Q): HA 4.443 4.443 3.699 0.744 RESID 61 (Q): C 175.766 175.766 174.995 0.771 RESID 61 (Q): CA 55.634 55.634 56.500 -0.866 RESID 61 (Q): CB 27.455 27.455 28.235 -0.780 RESID 61 (Q): H 8.979 8.979 8.353 0.626 RESID 62 (G): N 107.952 107.952 103.934 4.018 RESID 62 (G): C 173.048 173.048 173.207 -0.159 RESID 62 (G): CA 46.231 46.231 44.753 1.478 RESID 62 (G): H 8.212 8.212 8.153 0.059 RESID 63 (D): N 120.902 120.902 119.810 1.092 RESID 63 (D): HA 4.626 4.626 5.113 -0.487 RESID 63 (D): C 175.914 175.914 175.473 0.441 RESID 63 (D): CA 53.562 53.562 51.211 2.351 RESID 63 (D): CB 43.298 43.298 44.333 -1.035 RESID 64 (L): N 120.919 120.919 122.785 -1.866 RESID 64 (L): HA 4.270 4.270 4.255 0.015 RESID 64 (L): C 173.858 173.858 175.355 -1.497 RESID 64 (L): CA 52.798 52.798 54.605 -1.807 RESID 64 (L): CB 42.116 42.116 41.627 0.489 RESID 64 (L): H 8.228 8.228 8.359 -0.131 RESID 65 (P): HA 4.101 4.101 4.308 -0.207 RESID 65 (P): C 176.766 176.766 177.333 -0.567 RESID 65 (P): CA 62.595 62.595 62.652 -0.057 RESID 65 (P): CB 32.509 32.509 32.543 -0.034 RESID 66 (D): N 122.708 122.708 122.933 -0.225 RESID 66 (D): HA 4.163 4.163 4.335 -0.172 RESID 66 (D): C 178.411 178.411 178.147 0.264 RESID 66 (D): CA 57.800 57.800 56.880 0.920 RESID 66 (D): CB 40.476 40.476 40.932 -0.456 RESID 67 (S): N 112.123 112.123 115.381 -3.258 RESID 67 (S): HA 4.295 4.295 4.378 -0.083 RESID 67 (S): C 175.629 175.629 175.029 0.600 RESID 67 (S): CA 60.793 60.793 61.068 -0.275 RESID 67 (S): CB 64.140 64.140 63.402 0.738 RESID 67 (S): H 8.516 8.516 7.620 0.896 RESID 68 (I): N 121.520 121.520 119.670 1.850 RESID 68 (I): HA 5.116 5.116 4.358 0.758 RESID 68 (I): C 174.838 174.838 175.549 -0.711 RESID 68 (I): CA 60.748 60.748 60.424 0.324 RESID 68 (I): CB 43.018 43.018 39.123 3.896 RESID 68 (I): H 7.964 7.964 8.160 -0.196 RESID 69 (V): N 126.643 126.643 122.946 3.697 RESID 69 (V): HA 3.690 3.690 3.891 -0.201 RESID 69 (V): C 174.622 174.622 174.850 -0.228 RESID 69 (V): CA 68.856 68.856 68.616 0.240 RESID 69 (V): CB 29.982 29.982 28.606 1.376 RESID 69 (V): H 7.385 7.385 7.379 0.006 RESID 70 (P): HA 4.278 4.278 4.290 -0.012 RESID 70 (P): C 180.963 180.963 177.450 3.513 RESID 70 (P): CA 66.590 66.590 65.459 1.131 RESID 70 (P): CB 30.902 30.902 30.949 -0.047 RESID 71 (L): N 119.953 119.953 118.511 1.442 RESID 71 (L): HA 3.817 3.817 4.343 -0.526 RESID 71 (L): C 176.465 176.465 177.709 -1.244 RESID 71 (L): CA 158.320 158.320 57.053 101.267 RESID 71 (L): CB 41.354 41.354 42.553 -1.199 RESID 71 (L): H 7.927 7.927 7.812 0.115 RESID 72 (F): N 120.155 120.155 121.141 -0.986 RESID 72 (F): HA 3.179 3.179 3.738 -0.559 RESID 72 (F): C 176.121 176.121 177.021 -0.900 RESID 72 (F): CA 62.036 62.036 62.309 -0.273 RESID 72 (F): CB 39.907 39.907 39.282 0.625 RESID 72 (F): H 7.990 7.990 8.877 -0.887 RESID 73 (Q): N 116.352 116.352 117.350 -0.998 RESID 73 (Q): HA 3.539 3.539 3.937 -0.398 RESID 73 (Q): C 177.978 177.978 178.692 -0.714 RESID 73 (Q): CA 58.269 58.269 59.049 -0.780 RESID 73 (Q): CB 28.275 28.275 27.689 0.586 RESID 73 (Q): H 9.016 9.016 8.432 0.584 RESID 74 (G): N 107.774 107.774 108.167 -0.393 RESID 74 (G): C 175.863 175.863 176.110 -0.247 RESID 74 (G): CA 47.371 47.371 46.261 1.110 RESID 74 (G): H 8.024 8.024 8.064 -0.040 RESID 75 (I): N 124.254 124.254 122.538 1.716 RESID 75 (I): HA 3.050 3.050 3.350 -0.300 RESID 75 (I): C 178.632 178.632 177.707 0.925 RESID 75 (I): CA 65.480 65.480 64.857 0.623 RESID 75 (I): CB 38.040 38.040 37.315 0.725 RESID 75 (I): H 8.212 8.212 7.948 0.264 RESID 76 (K): N 119.953 119.953 119.879 0.074 RESID 76 (K): HA 3.304 3.304 3.562 -0.258 RESID 76 (K): C 177.897 177.897 178.227 -0.330 RESID 76 (K): CA 59.880 59.880 59.563 0.317 RESID 76 (K): CB 32.340 32.340 32.017 0.323 RESID 77 (D): N 115.846 115.846 116.302 -0.456 RESID 77 (D): HA 4.485 4.485 4.442 0.043 RESID 77 (D): C 178.849 178.849 177.819 1.030 RESID 77 (D): CA 56.370 56.370 56.093 0.277 RESID 77 (D): CB 41.310 41.310 41.170 0.140 RESID 78 (S): N 113.177 113.177 113.767 -0.590 RESID 78 (S): HA 4.743 4.743 4.525 0.218 RESID 78 (S): C 174.649 174.649 174.803 -0.154 RESID 78 (S): CA 64.730 64.730 58.776 5.954 RESID 78 (S): CB 60.090 60.090 64.748 -4.658 RESID 78 (S): H 8.277 8.277 8.087 0.190 RESID 79 (L): N 121.498 121.498 121.545 -0.047 RESID 79 (L): HA 4.834 4.834 4.400 0.434 RESID 79 (L): C 176.270 176.270 178.408 -2.138 RESID 79 (L): CA 54.140 54.140 55.616 -1.476 RESID 79 (L): CB 39.170 39.170 42.205 -3.035 RESID 79 (L): H 7.010 7.010 7.609 -0.599 RESID 80 (G): N 109.713 109.713 108.095 1.618 RESID 80 (G): C 173.710 173.710 173.512 0.198 RESID 80 (G): CA 46.360 46.360 46.708 -0.348 RESID 80 (G): H 7.500 7.500 7.790 -0.290 RESID 81 (F): N 122.163 122.163 118.075 4.088 RESID 81 (F): HA 5.052 5.052 4.802 0.250 RESID 81 (F): C 174.406 174.406 173.630 0.776 RESID 81 (F): CA 57.290 57.290 57.906 -0.616 RESID 81 (F): CB 40.680 40.680 42.332 -1.652 RESID 81 (F): H 8.005 8.005 7.906 0.099 RESID 82 (Q): N 126.999 126.999 119.429 7.570 RESID 82 (Q): HA 4.886 4.886 5.151 -0.265 RESID 82 (Q): C 172.761 172.761 174.173 -1.412 RESID 82 (Q): CA 54.270 54.270 54.292 -0.022 RESID 82 (Q): CB 32.570 32.570 29.721 2.849 RESID 82 (Q): H 9.563 9.563 9.175 0.388 RESID 83 (P): HA 4.374 4.374 4.505 -0.131 RESID 83 (P): C 178.201 178.201 177.228 0.973 RESID 83 (P): CA 63.796 63.796 65.375 -1.579 RESID 83 (P): CB 31.883 31.883 31.585 0.298 RESID 84 (N): N 117.556 117.556 113.609 3.947 RESID 84 (N): HA 4.782 4.782 4.559 0.223 RESID 84 (N): C 173.437 173.437 174.597 -1.160 RESID 84 (N): CA 52.580 52.580 53.135 -0.555 RESID 84 (N): CB 39.390 39.390 37.620 1.770 RESID 84 (N): H 8.535 8.535 8.456 0.079 RESID 85 (L): N 125.064 125.064 119.987 5.077 RESID 85 (L): HA 4.041 4.041 4.838 -0.797 RESID 85 (L): C 175.826 175.826 174.788 1.038 RESID 85 (L): CA 55.888 55.888 53.857 2.031 RESID 85 (L): CB 42.451 42.451 45.109 -2.658 RESID 85 (L): H 7.241 7.241 7.840 -0.599 RESID 86 (R): N 129.319 129.319 122.807 6.512 RESID 86 (R): HA 5.776 5.776 5.691 0.085 RESID 86 (R): C 175.521 175.521 175.506 0.015 RESID 86 (R): CA 54.547 54.547 54.737 -0.190 RESID 86 (R): CB 32.947 32.947 34.270 -1.323 RESID 87 (Y): N 118.245 118.245 119.158 -0.913 RESID 87 (Y): HA 6.749 6.749 6.123 0.626 RESID 87 (Y): C 172.904 172.904 173.810 -0.906 RESID 87 (Y): CA 55.258 55.258 56.450 -1.192 RESID 87 (Y): CB 44.978 44.978 41.156 3.822 RESID 87 (Y): H 8.870 8.870 8.379 0.491 RESID 88 (G): N 108.645 108.645 104.668 3.977 RESID 88 (G): C 172.706 172.706 171.731 0.975 RESID 88 (G): CA 43.718 43.718 44.200 -0.482 RESID 88 (G): H 8.960 8.960 8.231 0.729 RESID 89 (V): N 118.644 118.644 119.887 -1.243 RESID 89 (V): HA 5.062 5.062 4.739 0.323 RESID 89 (V): C 173.120 173.120 174.114 -0.994 RESID 89 (V): CA 60.900 60.900 61.204 -0.304 RESID 89 (V): CB 36.482 36.482 35.422 1.060 RESID 89 (V): H 7.542 7.542 8.636 -1.094 RESID 90 (I): N 125.753 125.753 126.752 -0.999 RESID 90 (I): HA 3.872 3.872 4.329 -0.457 RESID 90 (I): C 172.415 172.415 173.991 -1.576 RESID 90 (I): CA 60.913 60.913 59.457 1.456 RESID 90 (I): CB 39.908 39.908 38.986 0.922 RESID 90 (I): H 8.791 8.791 8.916 -0.125 RESID 91 (A): N 130.575 130.575 130.239 0.336 RESID 91 (A): HA 5.085 5.085 5.304 -0.219 RESID 91 (A): C 174.101 174.101 175.458 -1.357 RESID 91 (A): CA 48.820 48.820 49.633 -0.813 RESID 91 (A): CB 22.050 22.050 21.697 0.353 RESID 91 (A): H 9.323 9.323 9.007 0.316 RESID 92 (L): N 125.621 125.621 121.031 4.590 RESID 92 (L): HA 4.746 4.746 5.178 -0.432 RESID 92 (L): C 178.320 178.320 176.830 1.490 RESID 92 (L): CA 56.910 56.910 53.772 3.138 RESID 92 (L): CB 43.450 43.450 45.900 -2.450 RESID 92 (L): H 8.038 8.038 8.617 -0.579 RESID 93 (G): N 112.841 112.841 108.166 4.675 RESID 93 (G): C 174.247 174.247 171.887 2.360 RESID 93 (G): CA 46.810 46.810 46.169 0.641 RESID 93 (G): H 8.693 8.693 8.584 0.109 RESID 94 (D): N 123.084 123.084 121.277 1.807 RESID 94 (D): HA 5.598 5.598 5.551 0.047 RESID 94 (D): C 176.405 176.405 177.026 -0.621 RESID 94 (D): CA 54.740 54.740 52.962 1.778 RESID 94 (D): CB 43.760 43.760 44.021 -0.261 RESID 95 (S): N 126.113 126.113 120.032 6.081 RESID 95 (S): HA 3.913 3.913 4.045 -0.132 RESID 95 (S): C 175.379 175.379 175.231 0.148 RESID 95 (S): CA 60.450 60.450 59.946 0.504 RESID 95 (S): CB 61.450 61.450 62.676 -1.226 RESID 95 (S): H 9.350 9.350 9.320 0.030 RESID 96 (S): N 120.350 120.350 116.248 4.102 RESID 96 (S): HA 4.095 4.095 4.208 -0.113 RESID 96 (S): C 174.154 174.154 173.522 0.632 RESID 96 (S): CA 60.532 60.532 60.225 0.307 RESID 96 (S): CB 62.714 62.714 63.117 -0.403 RESID 96 (S): H 9.232 9.232 8.564 0.668 RESID 97 (Y): N 121.261 121.261 117.660 3.601 RESID 97 (Y): HA 4.317 4.317 4.576 -0.259 RESID 97 (Y): C 175.741 175.741 175.865 -0.124 RESID 97 (Y): CA 57.308 57.308 56.740 0.568 RESID 97 (Y): CB 38.578 38.578 40.386 -1.808 RESID 97 (Y): H 7.867 7.867 7.516 0.351 RESID 98 (V): N 119.295 119.295 121.365 -2.070 RESID 98 (V): HA 3.880 3.880 3.867 0.013 RESID 98 (V): C 177.551 177.551 176.869 0.682 RESID 98 (V): CA 65.000 65.000 64.632 0.368 RESID 98 (V): CB 31.975 31.975 31.640 0.335 RESID 98 (V): H 8.287 8.287 8.420 -0.133 RESID 99 (N): N 118.985 118.985 118.233 0.752 RESID 99 (N): HA 5.057 5.057 4.682 0.375 RESID 99 (N): C 177.463 177.463 173.948 3.515 RESID 99 (N): CA 52.526 52.526 52.597 -0.071 RESID 99 (N): CB 37.406 37.406 36.783 0.622 RESID 99 (N): H 8.312 8.312 8.592 -0.280 RESID 100 (F): N 127.036 127.036 123.593 3.443 RESID 100 (F): HA 5.103 5.103 4.421 0.682 RESID 100 (F): C 175.806 175.806 176.042 -0.236 RESID 100 (F): CA 57.180 57.180 57.998 -0.818 RESID 100 (F): CB 39.179 39.179 38.663 0.516 RESID 100 (F): H 8.144 8.144 7.952 0.192 RESID 101 (C): N 120.536 120.536 123.231 -2.695 RESID 101 (C): HA 3.505 3.505 3.890 -0.385 RESID 101 (C): C 175.061 175.061 175.526 -0.465 RESID 101 (C): CA 63.460 63.460 59.264 4.196 RESID 101 (C): CB 25.123 25.123 24.942 0.181 RESID 101 (C): H 9.459 9.459 8.745 0.714 RESID 102 (N): N 115.763 115.763 119.596 -3.833 RESID 102 (N): HA 4.222 4.222 4.411 -0.189 RESID 102 (N): C 177.024 177.024 176.664 0.360 RESID 102 (N): CA 56.919 56.919 56.027 0.892 RESID 102 (N): CB 39.207 39.207 38.458 0.749 RESID 102 (N): H 7.188 7.188 8.247 -1.059 RESID 103 (G): N 109.259 109.259 106.070 3.189 RESID 103 (G): C 174.936 174.936 175.894 -0.958 RESID 103 (G): CA 46.868 46.868 47.000 -0.132 RESID 103 (G): H 9.310 9.310 8.079 1.231 RESID 104 (G): N 107.133 107.133 108.992 -1.859 RESID 104 (G): C 174.918 174.918 175.958 -1.040 RESID 104 (G): CA 47.125 47.125 45.708 1.417 RESID 104 (G): H 6.864 6.864 7.755 -0.891 RESID 105 (K): N 120.477 120.477 123.264 -2.787 RESID 105 (K): HA 3.909 3.909 4.025 -0.116 RESID 105 (K): C 179.483 179.483 179.141 0.342 RESID 105 (K): CA 60.559 60.559 59.641 0.918 RESID 105 (K): CB 32.086 32.086 32.212 -0.126 RESID 106 (Q): N 119.776 119.776 118.378 1.398 RESID 106 (Q): HA 4.176 4.176 4.035 0.141 RESID 106 (Q): C 179.395 179.395 178.290 1.105 RESID 106 (Q): CA 59.116 59.116 59.396 -0.280 RESID 106 (Q): CB 29.337 29.337 28.634 0.704 RESID 106 (Q): H 8.516 8.516 8.626 -0.110 RESID 107 (F): N 123.271 123.271 119.317 3.954 RESID 107 (F): HA 4.212 4.212 4.405 -0.193 RESID 107 (F): C 178.316 178.316 177.365 0.951 RESID 107 (F): CA 62.570 62.570 60.443 2.127 RESID 107 (F): CB 39.919 39.919 39.153 0.766 RESID 107 (F): H 7.746 7.746 7.589 0.157 RESID 108 (D): N 117.940 117.940 120.810 -2.870 RESID 108 (D): HA 4.377 4.377 4.508 -0.131 RESID 108 (D): C 177.416 177.416 178.130 -0.714 RESID 108 (D): CA 58.469 58.469 57.423 1.046 RESID 108 (D): CB 44.090 44.090 41.106 2.984 RESID 109 (A): N 118.985 118.985 122.953 -3.968 RESID 109 (A): HA 4.060 4.060 3.999 0.061 RESID 109 (A): C 180.599 180.599 179.222 1.377 RESID 109 (A): CA 55.118 55.118 55.428 -0.310 RESID 109 (A): CB 18.137 18.137 18.634 -0.497 RESID 109 (A): H 8.290 8.290 8.407 -0.117 RESID 110 (L): N 120.842 120.842 117.894 2.948 RESID 110 (L): HA 4.086 4.086 3.754 0.332 RESID 110 (L): C 177.909 177.909 177.298 0.611 RESID 110 (L): CA 57.797 57.797 57.415 0.382 RESID 110 (L): CB 41.679 41.679 41.577 0.102 RESID 110 (L): H 7.749 7.749 7.878 -0.129 RESID 111 (L): N 117.658 117.658 114.825 2.833 RESID 111 (L): HA 3.713 3.713 4.030 -0.317 RESID 111 (L): C 179.924 179.924 178.992 0.932 RESID 111 (L): CA 58.212 58.212 56.376 1.836 RESID 111 (L): CB 38.962 38.962 41.874 -2.912 RESID 111 (L): H 7.737 7.737 7.202 0.535 RESID 112 (Q): N 119.073 119.073 119.618 -0.545 RESID 112 (Q): HA 4.142 4.142 4.212 -0.070 RESID 112 (Q): C 181.257 181.257 179.281 1.976 RESID 112 (Q): CA 58.985 58.985 57.870 1.115 RESID 112 (Q): CB 29.368 29.368 28.170 1.198 RESID 112 (Q): H 8.462 8.462 8.481 -0.019 RESID 113 (E): N 123.470 123.470 119.724 3.746 RESID 113 (E): HA 4.193 4.193 4.126 0.067 RESID 113 (E): C 178.068 178.068 177.386 0.682 RESID 113 (E): CA 59.243 59.243 58.191 1.052 RESID 113 (E): CB 29.288 29.288 29.309 -0.021 RESID 114 (Q): N 117.862 117.862 117.318 0.544 RESID 114 (Q): HA 4.599 4.599 4.469 0.130 RESID 114 (Q): C 174.545 174.545 174.796 -0.251 RESID 114 (Q): CA 56.487 56.487 55.040 1.447 RESID 114 (Q): CB 25.764 25.764 29.473 -3.709 RESID 114 (Q): H 7.510 7.510 7.368 0.142 RESID 115 (S): N 109.754 109.754 112.621 -2.867 RESID 115 (S): HA 4.193 4.193 4.052 0.141 RESID 115 (S): C 172.384 172.384 173.852 -1.468 RESID 115 (S): CA 60.405 60.405 58.857 1.548 RESID 115 (S): CB 61.365 61.365 62.243 -0.878 RESID 115 (S): H 7.942 7.942 8.185 -0.243 RESID 116 (A): N 121.647 121.647 123.612 -1.965 RESID 116 (A): HA 4.803 4.803 4.505 0.298 RESID 116 (A): C 176.827 176.827 177.521 -0.694 RESID 116 (A): CA 51.772 51.772 52.662 -0.890 RESID 116 (A): CB 21.370 21.370 19.808 1.562 RESID 116 (A): H 7.798 7.798 7.770 0.028 RESID 117 (Q): N 118.679 118.679 119.218 -0.539 RESID 117 (Q): HA 4.611 4.611 4.674 -0.063 RESID 117 (Q): C 173.863 173.863 175.078 -1.215 RESID 117 (Q): CA 54.672 54.672 54.524 0.148 RESID 117 (Q): CB 30.843 30.843 30.807 0.036 RESID 117 (Q): H 8.591 8.591 8.677 -0.086 RESID 118 (R): N 128.711 128.711 126.295 2.416 RESID 118 (R): HA 3.359 3.359 3.875 -0.516 RESID 118 (R): C 176.859 176.859 176.995 -0.136 RESID 118 (R): CA 56.149 56.149 56.662 -0.513 RESID 118 (R): CB 30.320 30.320 30.434 -0.114 RESID 119 (V): N 132.609 132.609 128.503 4.106 RESID 119 (V): HA 4.128 4.128 4.117 0.011 RESID 119 (V): C 176.801 176.801 174.565 2.236 RESID 119 (V): CA 62.278 62.278 62.138 0.140 RESID 119 (V): CB 32.689 32.689 30.161 2.528 RESID 119 (V): H 9.568 9.568 8.725 0.843 RESID 120 (G): N 116.879 116.879 106.796 10.083 RESID 120 (G): C 172.806 172.806 172.177 0.629 RESID 120 (G): CA 44.087 44.087 44.965 -0.878 RESID 120 (G): H 8.771 8.771 7.371 1.400 RESID 121 (E): N 119.353 119.353 119.550 -0.197 RESID 121 (E): HA 4.671 4.671 4.729 -0.058 RESID 121 (E): C 177.354 177.354 176.073 1.281 RESID 121 (E): CA 54.568 54.568 55.125 -0.557 RESID 121 (E): CB 31.658 31.658 32.212 -0.554 RESID 122 (M): N 123.600 123.600 123.348 0.252 RESID 122 (M): HA 4.469 4.469 4.805 -0.336 RESID 122 (M): C 175.555 175.555 175.456 0.099 RESID 122 (M): CA 56.925 56.925 56.072 0.853 RESID 122 (M): CB 34.256 34.256 33.688 0.568 RESID 122 (M): H 8.917 8.917 8.569 0.348 RESID 123 (L): N 130.351 130.351 126.584 3.767 RESID 123 (L): HA 4.348 4.348 4.571 -0.223 RESID 123 (L): C 173.492 173.492 174.349 -0.857 RESID 123 (L): CA 53.800 53.800 53.184 0.617 RESID 123 (L): CB 41.185 41.185 43.025 -1.840 RESID 123 (L): H 7.667 7.667 8.427 -0.760 RESID 124 (L): N 127.925 127.925 126.811 1.114 RESID 124 (L): HA 5.059 5.059 4.835 0.224 RESID 124 (L): C 176.395 176.395 176.392 0.003 RESID 124 (L): CA 54.190 54.190 53.100 1.090 RESID 124 (L): CB 41.240 41.240 41.943 -0.703 RESID 124 (L): H 8.385 8.385 8.365 0.020 RESID 125 (I): N 125.353 125.353 124.716 0.637 RESID 125 (I): HA 4.168 4.168 4.088 0.080 RESID 125 (I): C 173.620 173.620 175.083 -1.463 RESID 125 (I): CA 61.563 61.563 61.631 -0.068 RESID 125 (I): CB 39.350 39.350 39.151 0.199 RESID 125 (I): H 8.991 8.991 8.343 0.648 RESID 126 (D): N 126.912 126.912 127.166 -0.254 RESID 126 (D): HA 5.057 5.057 5.266 -0.209 RESID 126 (D): C 177.281 177.281 176.402 0.879 RESID 126 (D): CA 51.650 51.650 52.650 -1.000 RESID 126 (D): CB 42.040 42.040 41.805 0.235 RESID 127 (A): N 131.253 131.253 130.083 1.170 RESID 127 (A): HA 4.319 4.319 4.460 -0.141 RESID 127 (A): C 178.727 178.727 178.124 0.603 RESID 127 (A): CA 54.820 54.820 54.024 0.796 RESID 127 (A): CB 19.130 19.130 18.820 0.310 RESID 127 (A): H 10.021 10.021 8.823 1.198 RESID 128 (S): N 111.765 111.765 112.857 -1.092 RESID 128 (S): HA 4.208 4.208 4.324 -0.116 RESID 128 (S): C 174.873 174.873 175.107 -0.234 RESID 128 (S): CA 62.010 62.010 60.338 1.672 RESID 128 (S): CB 63.330 63.330 63.995 -0.665 RESID 128 (S): H 8.402 8.402 8.255 0.147 RESID 129 (E): N 119.983 119.983 117.537 2.446 RESID 129 (E): HA 4.474 4.474 4.487 -0.013 RESID 129 (E): C 176.030 176.030 176.218 -0.188 RESID 129 (E): CA 56.407 56.407 56.045 0.362 RESID 129 (E): CB 32.430 32.430 31.449 0.981 RESID 130 (N): N 116.806 116.806 120.037 -3.231 RESID 130 (N): HA 5.245 5.245 5.209 0.036 RESID 130 (N): C 171.685 171.685 174.031 -2.346 RESID 130 (N): CA 51.020 51.020 50.088 0.932 RESID 130 (N): CB 40.180 40.180 40.963 -0.783 RESID 130 (N): H 8.440 8.440 8.095 0.345 RESID 131 (P): HA 4.564 4.564 4.503 0.061 RESID 131 (P): C 176.382 176.382 176.421 -0.039 RESID 131 (P): CA 63.853 63.853 63.279 0.574 RESID 131 (P): CB 32.247 32.247 32.064 0.183 RESID 132 (E): N 120.155 120.155 119.828 0.327 RESID 132 (E): HA 5.107 5.107 4.738 0.369 RESID 132 (E): C 174.629 174.629 174.579 0.050 RESID 132 (E): CA 53.055 53.055 53.897 -0.842 RESID 132 (E): CB 29.318 29.318 29.508 -0.189 RESID 133 (P): HA 4.000 4.000 4.036 -0.036 RESID 133 (P): C 177.798 177.798 178.188 -0.390 RESID 133 (P): CA 65.684 65.684 65.628 0.056 RESID 133 (P): CB 31.833 31.833 31.688 0.145 RESID 134 (E): N 123.048 123.048 116.687 6.361 RESID 134 (E): HA 5.300 5.300 4.026 1.274 RESID 134 (E): C 178.429 178.429 178.342 0.087 RESID 134 (E): CA 57.494 57.494 59.221 -1.728 RESID 134 (E): CB 26.760 26.760 28.046 -1.286 RESID 135 (T): N 113.971 113.971 110.095 3.876 RESID 135 (T): HA 4.176 4.176 4.237 -0.061 RESID 135 (T): C 176.490 176.490 175.578 0.912 RESID 135 (T): CA 64.979 64.979 64.458 0.521 RESID 135 (T): CB 69.064 69.064 68.443 0.621 RESID 135 (T): H 8.025 8.025 8.243 -0.218 RESID 136 (E): N 119.297 119.297 120.236 -0.939 RESID 136 (E): HA 4.600 4.600 4.520 0.080 RESID 136 (E): C 178.528 178.528 176.490 2.038 RESID 136 (E): CA 56.407 56.407 56.533 -0.126 RESID 136 (E): CB 32.221 32.221 30.823 1.398 RESID 137 (S): N 117.339 117.339 113.201 4.138 RESID 137 (S): HA 4.019 4.019 4.662 -0.643 RESID 137 (S): C 175.727 175.727 175.862 -0.135 RESID 137 (S): CA 62.337 62.337 59.459 2.878 RESID 137 (S): CB 61.527 61.527 65.549 -4.022 RESID 137 (S): H 8.905 8.905 7.865 1.040 RESID 138 (N): N 124.278 124.278 122.739 1.539 RESID 138 (N): HA 4.621 4.621 4.666 -0.045 RESID 138 (N): C 175.787 175.787 174.925 0.862 RESID 138 (N): CA 57.690 57.690 57.829 -0.139 RESID 138 (N): CB 34.196 34.196 37.337 -3.141 RESID 138 (N): H 8.481 8.481 8.777 -0.296 RESID 139 (P): HA 4.469 4.469 4.533 -0.064 RESID 139 (P): C 180.133 180.133 178.670 1.463 RESID 139 (P): CA 65.698 65.698 64.786 0.912 RESID 139 (P): CB 30.591 30.591 31.471 -0.880 RESID 140 (W): N 120.294 120.294 121.135 -0.841 RESID 140 (W): HA 4.341 4.341 4.366 -0.025 RESID 140 (W): C 179.336 179.336 177.695 1.641 RESID 140 (W): CA 62.303 62.303 61.589 0.715 RESID 140 (W): CB 30.884 30.884 29.228 1.656 RESID 140 (W): H 7.067 7.067 7.853 -0.786 RESID 141 (V): N 123.735 123.735 118.435 5.300 RESID 141 (V): HA 3.763 3.763 3.607 0.157 RESID 141 (V): C 177.493 177.493 178.268 -0.775 RESID 141 (V): CA 66.720 66.720 67.188 -0.468 RESID 141 (V): CB 31.420 31.420 31.688 -0.268 RESID 141 (V): H 9.699 9.699 8.771 0.928 RESID 142 (E): N 120.710 120.710 119.985 0.725 RESID 142 (E): HA 3.752 3.752 4.130 -0.378 RESID 142 (E): C 178.906 178.906 179.020 -0.114 RESID 142 (E): CA 59.516 59.516 59.612 -0.096 RESID 142 (E): CB 29.579 29.579 29.568 0.011 RESID 143 (Q): N 115.452 115.452 120.762 -5.310 RESID 143 (Q): HA 4.333 4.333 4.017 0.316 RESID 143 (Q): C 177.691 177.691 177.491 0.200 RESID 143 (Q): CA 59.232 59.232 59.499 -0.267 RESID 143 (Q): CB 28.564 28.564 28.917 -0.353 RESID 144 (W): N 127.610 127.610 122.125 5.485 RESID 144 (W): HA 3.355 3.355 4.037 -0.682 RESID 144 (W): C 178.191 178.191 178.847 -0.656 RESID 144 (W): CA 62.853 62.853 60.793 2.060 RESID 144 (W): CB 28.564 28.564 28.799 -0.235 RESID 144 (W): H 9.263 9.263 8.690 0.573 RESID 145 (G): N 129.700 129.700 104.978 24.722 RESID 145 (G): C 177.335 177.335 175.461 1.874 RESID 145 (G): CA 46.801 46.801 47.390 -0.589 RESID 145 (G): H 8.841 8.841 8.851 -0.010 RESID 146 (T): N 111.360 111.360 114.498 -3.138 RESID 146 (T): HA 4.329 4.329 4.151 0.178 RESID 146 (T): C 175.550 175.550 175.308 0.242 RESID 146 (T): CA 63.380 63.380 64.690 -1.310 RESID 146 (T): CB 69.764 69.764 68.457 1.307 RESID 146 (T): H 7.543 7.543 7.635 -0.092 RESID 147 (L): N 121.255 121.255 120.096 1.159 RESID 147 (L): HA 4.070 4.070 4.222 -0.152 RESID 147 (L): C 177.137 177.137 176.653 0.484 RESID 147 (L): CA 54.603 54.603 54.591 0.012 RESID 147 (L): CB 41.165 41.165 42.134 -0.969 RESID 147 (L): H 7.471 7.471 7.318 0.153 RESID 148 (L): N 117.751 117.751 119.393 -1.642 RESID 148 (L): HA 3.726 3.726 3.664 0.062 RESID 148 (L): C 175.594 175.594 177.153 -1.559 RESID 148 (L): CA 53.829 53.829 54.668 -0.839 RESID 148 (L): CB 39.700 39.700 40.917 -1.217 RESID 148 (L): H 6.483 6.483 7.041 -0.558 N HA C CA CB H RESID 3 (E): 2.052 -0.016 -0.552 1.083 -0.652 ----- RESID 4 (I): -5.088 0.117 -0.100 2.167 5.136 -0.108 RESID 5 (G): 5.179 ----- -0.908 0.246 ----- -0.105 RESID 6 (I): 2.194 0.647 -0.010 0.118 -1.442 0.590 RESID 7 (F): 0.222 -0.214 -0.319 2.011 2.268 -0.079 RESID 8 (V): -1.959 -0.014 -0.358 1.407 1.588 -1.025 RESID 9 (G): 5.063 ----- -1.530 0.669 ----- 0.908 RESID 10 (T): 1.393 0.542 -1.530 -0.712 1.246 -0.526 RESID 11 (M): 12.360 -0.282 3.086 -0.223 -1.740 2.490 RESID 12 (Y): 1.031 0.087 0.059 -2.420 -1.989 0.588 RESID 13 (G): 4.594 ----- 2.657 0.546 ----- 0.244 RESID 14 (N): 9.651 -0.041 2.392 2.086 -0.336 2.654 RESID 15 (S): 4.489 -0.431 -0.266 1.652 0.884 3.537 RESID 16 (L): -5.525 -0.018 -1.212 -0.275 0.175 -1.435 RESID 17 (L): 3.640 0.178 1.156 0.868 -1.016 -0.662 RESID 18 (V): 0.332 -0.407 0.565 1.679 0.470 0.496 RESID 19 (A): 0.266 -0.091 -1.179 -0.065 2.475 0.110 RESID 20 (E): 1.224 0.140 1.711 0.203 -0.426 ----- RESID 21 (E): 3.038 -0.015 0.549 0.186 -0.139 ----- RESID 22 (A): -0.017 0.055 -0.362 -0.867 -0.154 -0.167 RESID 23 (E): 1.083 -0.509 -0.249 0.875 -0.712 ----- RESID 24 (A): 0.351 -0.039 1.214 0.343 -0.225 -0.263 RESID 25 (I): 2.232 0.035 0.253 -0.879 1.065 -0.701 RESID 26 (L): -0.531 -0.001 0.489 0.014 -0.713 0.340 RESID 27 (T): 2.691 0.384 1.614 -0.529 -0.191 0.748 RESID 28 (A): 3.224 0.070 0.447 0.438 -0.652 -0.368 RESID 29 (Q): 0.137 -0.006 -0.088 0.411 0.075 -0.659 RESID 30 (G): 1.066 ----- 0.026 -0.309 ----- 0.360 RESID 31 (H): -0.162 0.324 0.711 -0.607 1.331 -0.363 RESID 32 (K): 3.197 0.025 0.157 -0.094 -2.184 ----- RESID 33 (A): 4.821 0.404 -0.404 -1.299 -0.018 0.225 RESID 34 (T): 0.421 -0.140 -2.123 -0.029 1.915 -0.980 RESID 35 (V): 0.340 0.016 -0.668 -0.917 0.448 -0.193 RESID 36 (F): 1.261 -0.211 -1.298 1.179 -0.220 0.167 RESID 37 (E): 1.975 0.302 0.306 -2.245 1.536 ----- RESID 38 (D): 1.523 -0.253 -0.142 3.513 -0.636 ----- RESID 39 (P): ----- -0.117 0.450 0.197 0.632 ----- RESID 40 (E): 0.956 -0.115 0.261 0.463 0.049 ----- RESID 41 (L): -0.146 -0.018 0.688 0.247 -0.482 0.442 RESID 42 (S): -2.691 -0.198 0.356 0.439 -2.070 -0.357 RESID 43 (D): -0.390 -0.105 0.234 0.979 2.251 ----- RESID 44 (W): -1.814 -0.387 -1.058 1.240 -0.495 -0.087 RESID 45 (L): -7.572 -0.010 0.599 -0.375 0.332 -1.111 RESID 46 (P): ----- 0.008 -0.604 1.050 0.950 ----- RESID 47 (Y): -3.858 -0.505 -1.587 1.165 -0.073 -0.051 RESID 48 (Q): -1.268 -0.156 -1.355 0.920 2.137 -0.339 RESID 49 (D): 2.614 0.111 0.645 -1.806 -0.203 ----- RESID 50 (K): 6.380 -0.064 -1.879 -0.762 -2.381 ----- RESID 51 (Y): 2.804 0.352 -0.209 -0.887 1.096 -0.203 RESID 52 (V): -0.750 0.142 0.021 -1.468 -0.202 -0.264 RESID 53 (L): 4.879 -0.502 0.888 -1.280 -0.987 0.202 RESID 54 (V): 3.110 -0.053 -0.238 -0.138 -0.684 -0.182 RESID 55 (V): -0.313 0.039 0.918 -0.391 -0.335 -0.013 RESID 56 (T): -6.970 1.111 -1.355 -2.685 -1.987 0.013 RESID 57 (S): 6.494 0.730 -0.294 -1.747 0.119 -0.950 RESID 58 (T): -5.989 -0.731 -1.189 1.300 1.148 -1.819 RESID 59 (T): 8.658 -1.225 -1.860 -1.313 -1.308 0.168 RESID 60 (G): -0.868 ----- 0.150 1.165 ----- -0.497 RESID 61 (Q): 6.195 0.744 0.771 -0.866 -0.780 0.626 RESID 62 (G): 4.018 ----- -0.159 1.478 ----- 0.059 RESID 63 (D): 1.092 -0.487 0.441 2.351 -1.035 ----- RESID 64 (L): -1.866 0.015 -1.497 -1.807 0.489 -0.131 RESID 65 (P): ----- -0.207 -0.567 -0.057 -0.034 ----- RESID 66 (D): -0.225 -0.172 0.264 0.920 -0.456 ----- RESID 67 (S): -3.258 -0.083 0.600 -0.275 0.738 0.896 RESID 68 (I): 1.850 0.758 -0.711 0.324 3.896 -0.196 RESID 69 (V): 3.697 -0.201 -0.228 0.240 1.376 0.006 RESID 70 (P): ----- -0.012 3.513 1.131 -0.047 ----- RESID 71 (L): 1.442 -0.526 -1.244 101.267 -1.199 0.115 RESID 72 (F): -0.986 -0.559 -0.900 -0.273 0.625 -0.887 RESID 73 (Q): -0.998 -0.398 -0.714 -0.780 0.586 0.584 RESID 74 (G): -0.393 ----- -0.247 1.110 ----- -0.040 RESID 75 (I): 1.716 -0.300 0.925 0.623 0.725 0.264 RESID 76 (K): 0.074 -0.258 -0.330 0.317 0.323 ----- RESID 77 (D): -0.456 0.043 1.030 0.277 0.140 ----- RESID 78 (S): -0.590 0.218 -0.154 5.954 -4.658 0.190 RESID 79 (L): -0.047 0.434 -2.138 -1.476 -3.035 -0.599 RESID 80 (G): 1.618 ----- 0.198 -0.348 ----- -0.290 RESID 81 (F): 4.088 0.250 0.776 -0.616 -1.652 0.099 RESID 82 (Q): 7.570 -0.265 -1.412 -0.022 2.849 0.388 RESID 83 (P): ----- -0.131 0.973 -1.579 0.298 ----- RESID 84 (N): 3.947 0.223 -1.160 -0.555 1.770 0.079 RESID 85 (L): 5.077 -0.797 1.038 2.031 -2.658 -0.599 RESID 86 (R): 6.512 0.085 0.015 -0.190 -1.323 ----- RESID 87 (Y): -0.913 0.626 -0.906 -1.192 3.822 0.491 RESID 88 (G): 3.977 ----- 0.975 -0.482 ----- 0.729 RESID 89 (V): -1.243 0.323 -0.994 -0.304 1.060 -1.094 RESID 90 (I): -0.999 -0.457 -1.576 1.456 0.922 -0.125 RESID 91 (A): 0.336 -0.219 -1.357 -0.813 0.353 0.316 RESID 92 (L): 4.590 -0.432 1.490 3.138 -2.450 -0.579 RESID 93 (G): 4.675 ----- 2.360 0.641 ----- 0.109 RESID 94 (D): 1.807 0.047 -0.621 1.778 -0.261 ----- RESID 95 (S): 6.081 -0.132 0.148 0.504 -1.226 0.030 RESID 96 (S): 4.102 -0.113 0.632 0.307 -0.403 0.668 RESID 97 (Y): 3.601 -0.259 -0.124 0.568 -1.808 0.351 RESID 98 (V): -2.070 0.013 0.682 0.368 0.335 -0.133 RESID 99 (N): 0.752 0.375 3.515 -0.071 0.622 -0.280 RESID 100 (F): 3.443 0.682 -0.236 -0.818 0.516 0.192 RESID 101 (C): -2.695 -0.385 -0.465 4.196 0.181 0.714 RESID 102 (N): -3.833 -0.189 0.360 0.892 0.749 -1.059 RESID 103 (G): 3.189 ----- -0.958 -0.132 ----- 1.231 RESID 104 (G): -1.859 ----- -1.040 1.417 ----- -0.891 RESID 105 (K): -2.787 -0.116 0.342 0.918 -0.126 ----- RESID 106 (Q): 1.398 0.141 1.105 -0.280 0.704 -0.110 RESID 107 (F): 3.954 -0.193 0.951 2.127 0.766 0.157 RESID 108 (D): -2.870 -0.131 -0.714 1.046 2.984 ----- RESID 109 (A): -3.968 0.061 1.377 -0.310 -0.497 -0.117 RESID 110 (L): 2.948 0.332 0.611 0.382 0.102 -0.129 RESID 111 (L): 2.833 -0.317 0.932 1.836 -2.912 0.535 RESID 112 (Q): -0.545 -0.070 1.976 1.115 1.198 -0.019 RESID 113 (E): 3.746 0.067 0.682 1.052 -0.021 ----- RESID 114 (Q): 0.544 0.130 -0.251 1.447 -3.709 0.142 RESID 115 (S): -2.867 0.141 -1.468 1.548 -0.878 -0.243 RESID 116 (A): -1.965 0.298 -0.694 -0.890 1.562 0.028 RESID 117 (Q): -0.539 -0.063 -1.215 0.148 0.036 -0.086 RESID 118 (R): 2.416 -0.516 -0.136 -0.513 -0.114 ----- RESID 119 (V): 4.106 0.011 2.236 0.140 2.528 0.843 RESID 120 (G): 10.083 ----- 0.629 -0.878 ----- 1.400 RESID 121 (E): -0.197 -0.058 1.281 -0.557 -0.554 ----- RESID 122 (M): 0.252 -0.336 0.099 0.853 0.568 0.348 RESID 123 (L): 3.767 -0.223 -0.857 0.617 -1.840 -0.760 RESID 124 (L): 1.114 0.224 0.003 1.090 -0.703 0.020 RESID 125 (I): 0.637 0.080 -1.463 -0.068 0.199 0.648 RESID 126 (D): -0.254 -0.209 0.879 -1.000 0.235 ----- RESID 127 (A): 1.170 -0.141 0.603 0.796 0.310 1.198 RESID 128 (S): -1.092 -0.116 -0.234 1.672 -0.665 0.147 RESID 129 (E): 2.446 -0.013 -0.188 0.362 0.981 ----- RESID 130 (N): -3.231 0.036 -2.346 0.932 -0.783 0.345 RESID 131 (P): ----- 0.061 -0.039 0.574 0.183 ----- RESID 132 (E): 0.327 0.369 0.050 -0.842 -0.189 ----- RESID 133 (P): ----- -0.036 -0.390 0.056 0.145 ----- RESID 134 (E): 6.361 1.274 0.087 -1.728 -1.286 ----- RESID 135 (T): 3.876 -0.061 0.912 0.521 0.621 -0.218 RESID 136 (E): -0.939 0.080 2.038 -0.126 1.398 ----- RESID 137 (S): 4.138 -0.643 -0.135 2.878 -4.022 1.040 RESID 138 (N): 1.539 -0.045 0.862 -0.139 -3.141 -0.296 RESID 139 (P): ----- -0.064 1.463 0.912 -0.880 ----- RESID 140 (W): -0.841 -0.025 1.641 0.715 1.656 -0.786 RESID 141 (V): 5.300 0.157 -0.775 -0.468 -0.268 0.928 RESID 142 (E): 0.725 -0.378 -0.114 -0.096 0.011 ----- RESID 143 (Q): -5.310 0.316 0.200 -0.267 -0.353 ----- RESID 144 (W): 5.485 -0.682 -0.656 2.060 -0.235 0.573 RESID 145 (G): 24.722 ----- 1.874 -0.589 ----- -0.010 RESID 146 (T): -3.138 0.178 0.242 -1.310 1.307 -0.092 RESID 147 (L): 1.159 -0.152 0.484 0.012 -0.969 0.153 RESID 148 (L): -1.642 0.062 -1.559 -0.839 -1.217 -0.558 DATA CS_STAT_INFO N RMS: 4.136 ppm Count: 138 Average Difference: -1.427 +/- 3.897 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 161 Average Difference: 0.004 +/- 0.423 ppm DATA CS_STAT_INFO C RMS: 1.112 ppm Count: 147 Average Difference: -0.053 +/- 1.115 ppm DATA CS_STAT_INFO CA RMS: 8.448 ppm Count: 147 Average Difference: -0.972 +/- 8.420 ppm DATA CS_STAT_INFO CB RMS: 1.506 ppm Count: 133 Average Difference: 0.049 +/- 1.511 ppm DATA CS_STAT_INFO HN RMS: 0.746 ppm Count: 109 Average Difference: -0.065 +/- 0.747 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.257 4.257 4.922 -0.665 RESID 2 (A): C 173.331 173.331 174.993 -1.662 RESID 2 (A): CA 51.641 51.641 50.506 1.135 RESID 2 (A): CB 20.315 20.315 22.077 -1.762 RESID 3 (E): N 122.603 122.603 118.051 4.552 RESID 3 (E): HA 5.295 5.295 5.248 0.047 RESID 3 (E): C 174.634 174.634 175.163 -0.529 RESID 3 (E): CA 55.952 55.952 55.456 0.495 RESID 3 (E): CB 31.825 31.825 32.111 -0.286 RESID 4 (I): N 121.108 121.108 123.497 -2.389 RESID 4 (I): HA 5.092 5.092 4.983 0.109 RESID 4 (I): C 175.485 175.485 175.563 -0.078 RESID 4 (I): CA 59.930 59.930 58.151 1.779 RESID 4 (I): CB 43.739 43.739 39.660 4.079 RESID 4 (I): H 8.850 8.850 9.123 -0.273 RESID 5 (G): N 120.022 120.022 113.359 6.663 RESID 5 (G): C 171.252 171.252 172.048 -0.796 RESID 5 (G): CA 43.910 43.910 43.082 0.828 RESID 5 (G): H 8.366 8.366 8.084 0.282 RESID 6 (I): N 127.376 127.376 124.866 2.510 RESID 6 (I): HA 5.249 5.249 4.720 0.529 RESID 6 (I): C 173.960 173.960 174.079 -0.119 RESID 6 (I): CA 60.061 60.061 59.828 0.233 RESID 6 (I): CB 38.103 38.103 39.151 -1.048 RESID 6 (I): H 9.039 9.039 8.534 0.505 RESID 7 (F): N 127.723 127.723 127.058 0.665 RESID 7 (F): HA 4.728 4.728 4.950 -0.222 RESID 7 (F): C 174.461 174.461 175.125 -0.664 RESID 7 (F): CA 58.422 58.422 56.544 1.878 RESID 7 (F): CB 42.067 42.067 39.955 2.112 RESID 7 (F): H 8.921 8.921 8.765 0.156 RESID 8 (V): N 122.014 122.014 124.182 -2.168 RESID 8 (V): HA 4.867 4.867 4.828 0.039 RESID 8 (V): C 175.511 175.511 176.770 -1.259 RESID 8 (V): CA 62.310 62.310 61.282 1.028 RESID 8 (V): CB 34.160 34.160 32.435 1.725 RESID 8 (V): H 7.255 7.255 8.418 -1.163 RESID 9 (G): N 117.003 117.003 115.512 1.491 RESID 9 (G): C 171.067 171.067 172.442 -1.375 RESID 9 (G): CA 44.730 44.730 44.501 0.229 RESID 9 (G): H 9.405 9.405 8.488 0.917 RESID 10 (T): N 117.936 117.936 118.770 -0.834 RESID 10 (T): HA 5.116 5.116 4.857 0.259 RESID 10 (T): C 171.636 171.636 173.440 -1.804 RESID 10 (T): CA 59.660 59.660 59.258 0.402 RESID 10 (T): CB 71.876 71.876 70.525 1.351 RESID 10 (T): H 7.467 7.467 8.190 -0.723 RESID 11 (M): N 130.850 130.850 120.396 10.454 RESID 11 (M): HA 4.596 4.596 4.734 -0.138 RESID 11 (M): C 177.484 177.484 175.329 2.155 RESID 11 (M): CA 55.740 55.740 54.505 1.235 RESID 11 (M): CB 32.470 32.470 32.304 0.166 RESID 11 (M): H 11.078 11.078 9.003 2.075 RESID 12 (Y): N 119.681 119.681 118.395 1.286 RESID 12 (Y): HA 4.936 4.936 4.719 0.217 RESID 12 (Y): C 176.883 176.883 177.022 -0.139 RESID 12 (Y): CA 56.400 56.400 58.975 -2.575 RESID 12 (Y): CB 38.390 38.390 40.080 -1.690 RESID 12 (Y): H 8.626 8.626 7.868 0.758 RESID 13 (G): N 110.685 110.685 105.551 5.134 RESID 13 (G): C 176.800 176.800 174.809 1.991 RESID 13 (G): CA 46.048 46.048 45.603 0.445 RESID 13 (G): H 8.392 8.392 8.199 0.193 RESID 14 (N): N 130.657 130.657 120.630 10.027 RESID 14 (N): HA 4.432 4.432 4.465 -0.033 RESID 14 (N): C 178.769 178.769 176.652 2.117 RESID 14 (N): CA 58.504 58.504 56.601 1.903 RESID 14 (N): CB 38.367 38.367 38.772 -0.405 RESID 14 (N): H 11.051 11.051 8.773 2.278 RESID 15 (S): N 119.853 119.853 114.219 5.634 RESID 15 (S): HA 3.833 3.833 4.241 -0.408 RESID 15 (S): C 175.973 175.973 175.908 0.065 RESID 15 (S): CA 62.590 62.590 60.485 2.105 RESID 15 (S): CB 63.883 63.883 63.163 0.720 RESID 15 (S): H 11.191 11.191 8.246 2.945 RESID 16 (L): N 119.295 119.295 124.292 -4.997 RESID 16 (L): HA 4.018 4.018 4.083 -0.065 RESID 16 (L): C 176.898 176.898 178.066 -1.168 RESID 16 (L): CA 57.352 57.352 57.504 -0.152 RESID 16 (L): CB 41.722 41.722 41.736 -0.014 RESID 16 (L): H 6.422 6.422 7.667 -1.245 RESID 17 (L): N 122.509 122.509 119.457 3.052 RESID 17 (L): HA 4.232 4.232 4.060 0.172 RESID 17 (L): C 179.688 179.688 178.618 1.070 RESID 17 (L): CA 58.723 58.723 57.894 0.829 RESID 17 (L): CB 40.829 40.829 41.546 -0.717 RESID 17 (L): H 7.549 7.549 8.104 -0.555 RESID 18 (V): N 118.755 118.755 118.593 0.162 RESID 18 (V): HA 3.289 3.289 3.581 -0.292 RESID 18 (V): C 178.607 178.607 177.718 0.889 RESID 18 (V): CA 67.060 67.060 66.625 0.435 RESID 18 (V): CB 31.220 31.220 31.376 -0.156 RESID 18 (V): H 7.888 7.888 7.287 0.601 RESID 19 (A): N 123.221 123.221 122.438 0.783 RESID 19 (A): HA 3.788 3.788 3.900 -0.112 RESID 19 (A): C 178.395 178.395 179.532 -1.137 RESID 19 (A): CA 55.590 55.590 55.481 0.109 RESID 19 (A): CB 20.480 20.480 17.891 2.589 RESID 19 (A): H 8.225 8.225 8.166 0.059 RESID 20 (E): N 119.581 119.581 118.770 0.811 RESID 20 (E): HA 4.033 4.033 3.893 0.140 RESID 20 (E): C 181.070 181.070 179.321 1.749 RESID 20 (E): CA 59.740 59.740 59.713 0.027 RESID 20 (E): CB 29.030 29.030 29.460 -0.430 RESID 21 (E): N 122.380 122.380 119.015 3.365 RESID 21 (E): HA 4.032 4.032 4.033 -0.001 RESID 21 (E): C 179.510 179.510 178.930 0.580 RESID 21 (E): CA 59.445 59.445 59.128 0.317 RESID 21 (E): CB 29.231 29.231 29.297 -0.066 RESID 22 (A): N 122.395 122.395 122.713 -0.318 RESID 22 (A): HA 4.059 4.059 3.996 0.063 RESID 22 (A): C 178.942 178.942 179.266 -0.324 RESID 22 (A): CA 54.750 54.750 55.593 -0.843 RESID 22 (A): CB 18.000 18.000 18.087 -0.087 RESID 22 (A): H 8.434 8.434 8.624 -0.190 RESID 23 (E): N 120.013 120.013 118.954 1.059 RESID 23 (E): HA 3.426 3.426 3.924 -0.498 RESID 23 (E): C 178.413 178.413 178.738 -0.325 RESID 23 (E): CA 60.410 60.410 59.565 0.845 RESID 23 (E): CB 28.910 28.910 29.625 -0.715 RESID 24 (A): N 122.821 122.821 122.551 0.270 RESID 24 (A): HA 4.058 4.058 4.074 -0.016 RESID 24 (A): C 181.090 181.090 179.858 1.232 RESID 24 (A): CA 55.550 55.550 55.230 0.320 RESID 24 (A): CB 18.070 18.070 18.267 -0.197 RESID 24 (A): H 7.451 7.451 7.795 -0.344 RESID 25 (I): N 121.721 121.721 119.150 2.571 RESID 25 (I): HA 3.684 3.684 3.615 0.069 RESID 25 (I): C 178.484 178.484 178.216 0.268 RESID 25 (I): CA 65.173 65.173 65.972 -0.799 RESID 25 (I): CB 39.134 39.134 38.071 1.063 RESID 25 (I): H 7.683 7.683 8.349 -0.666 RESID 26 (L): N 120.008 120.008 120.439 -0.431 RESID 26 (L): HA 4.175 4.175 4.208 -0.033 RESID 26 (L): C 179.957 179.957 179.440 0.517 RESID 26 (L): CA 58.030 58.030 57.874 0.155 RESID 26 (L): CB 41.210 41.210 42.042 -0.832 RESID 26 (L): H 8.626 8.626 8.182 0.444 RESID 27 (T): N 118.391 118.391 115.552 2.839 RESID 27 (T): HA 4.545 4.545 4.090 0.455 RESID 27 (T): C 179.074 179.074 176.553 2.521 RESID 27 (T): CA 65.946 65.946 66.565 -0.619 RESID 27 (T): CB 68.620 68.620 68.922 -0.302 RESID 27 (T): H 8.782 8.782 8.098 0.684 RESID 28 (A): N 126.965 126.965 122.334 4.631 RESID 28 (A): HA 4.212 4.212 4.118 0.094 RESID 28 (A): C 179.423 179.423 179.216 0.207 RESID 28 (A): CA 54.860 54.860 54.233 0.627 RESID 28 (A): CB 17.650 17.650 18.349 -0.699 RESID 28 (A): H 7.787 7.787 8.031 -0.244 RESID 29 (Q): N 116.223 116.223 115.323 0.900 RESID 29 (Q): HA 4.132 4.132 4.130 0.002 RESID 29 (Q): C 176.526 176.526 176.417 0.109 RESID 29 (Q): CA 56.660 56.660 56.292 0.368 RESID 29 (Q): CB 29.336 29.336 29.240 0.096 RESID 29 (Q): H 7.359 7.359 7.922 -0.563 RESID 30 (G): N 106.607 106.607 105.065 1.542 RESID 30 (G): C 174.813 174.813 174.831 -0.018 RESID 30 (G): CA 44.470 44.470 44.683 -0.213 RESID 30 (G): H 7.900 7.900 7.536 0.364 RESID 31 (H): N 120.071 120.071 120.558 -0.487 RESID 31 (H): HA 4.835 4.835 4.516 0.319 RESID 31 (H): C 174.690 174.690 174.935 -0.245 RESID 31 (H): CA 55.940 55.940 56.649 -0.709 RESID 31 (H): CB 32.220 32.220 30.187 2.033 RESID 31 (H): H 7.556 7.556 7.685 -0.129 RESID 32 (K): N 122.416 122.416 123.034 -0.618 RESID 32 (K): HA 4.729 4.729 4.268 0.461 RESID 32 (K): C 174.518 174.518 174.859 -0.341 RESID 32 (K): CA 54.906 54.906 57.165 -2.259 RESID 32 (K): CB 32.927 32.927 33.456 -0.529 RESID 33 (A): N 130.747 130.747 127.854 2.893 RESID 33 (A): HA 5.841 5.841 5.495 0.346 RESID 33 (A): C 175.582 175.582 176.235 -0.653 RESID 33 (A): CA 50.024 50.024 51.063 -1.039 RESID 33 (A): CB 22.439 22.439 22.662 -0.223 RESID 33 (A): H 8.813 8.813 8.391 0.422 RESID 34 (T): N 117.711 117.711 118.334 -0.623 RESID 34 (T): HA 4.360 4.360 4.657 -0.296 RESID 34 (T): C 171.283 171.283 172.847 -1.564 RESID 34 (T): CA 61.832 61.832 61.492 0.340 RESID 34 (T): CB 71.968 71.968 71.426 0.542 RESID 34 (T): H 7.793 7.793 8.446 -0.653 RESID 35 (V): N 127.185 127.185 126.369 0.816 RESID 35 (V): HA 4.159 4.159 4.460 -0.301 RESID 35 (V): C 174.646 174.646 174.663 -0.017 RESID 35 (V): CA 62.061 62.061 60.724 1.337 RESID 35 (V): CB 32.673 32.673 32.748 -0.075 RESID 35 (V): H 8.468 8.468 8.709 -0.241 RESID 36 (F): N 128.203 128.203 126.488 1.715 RESID 36 (F): HA 4.551 4.551 4.787 -0.236 RESID 36 (F): C 174.274 174.274 175.494 -1.220 RESID 36 (F): CA 57.868 57.868 57.229 0.639 RESID 36 (F): CB 40.423 40.423 39.880 0.543 RESID 36 (F): H 9.135 9.135 8.836 0.299 RESID 37 (E): N 124.111 124.111 122.688 1.423 RESID 37 (E): HA 4.450 4.450 4.130 0.320 RESID 37 (E): C 176.015 176.015 176.100 -0.085 RESID 37 (E): CA 55.617 55.617 58.568 -2.951 RESID 37 (E): CB 31.744 31.744 30.331 1.413 RESID 38 (D): N 121.124 121.124 117.946 3.178 RESID 38 (D): HA 4.897 4.897 4.982 -0.085 RESID 38 (D): C 174.013 174.013 173.991 0.022 RESID 38 (D): CA 54.494 54.494 51.046 3.448 RESID 38 (D): CB 40.735 40.735 41.443 -0.708 RESID 39 (P): HA 4.646 4.646 4.944 -0.298 RESID 39 (P): C 176.323 176.323 176.171 0.152 RESID 39 (P): CA 63.233 63.233 62.945 0.288 RESID 39 (P): CB 34.473 34.473 33.913 0.560 RESID 40 (E): N 119.725 119.725 117.245 2.480 RESID 40 (E): HA 4.719 4.719 4.861 -0.142 RESID 40 (E): C 177.896 177.896 177.501 0.395 RESID 40 (E): CA 53.830 53.830 54.715 -0.885 RESID 40 (E): CB 33.505 33.505 32.244 1.261 RESID 41 (L): N 124.500 124.500 121.194 3.306 RESID 41 (L): HA 3.899 3.899 3.891 0.008 RESID 41 (L): C 178.785 178.785 178.242 0.543 RESID 41 (L): CA 58.544 58.544 58.469 0.075 RESID 41 (L): CB 41.674 41.674 42.215 -0.541 RESID 41 (L): H 9.202 9.202 8.296 0.906 RESID 42 (S): N 111.207 111.207 114.313 -3.106 RESID 42 (S): HA 4.013 4.013 4.221 -0.208 RESID 42 (S): C 176.393 176.393 175.866 0.527 RESID 42 (S): CA 61.564 61.564 61.383 0.180 RESID 42 (S): CB 60.532 60.532 62.865 -2.333 RESID 42 (S): H 8.412 8.412 8.708 -0.296 RESID 43 (D): N 120.569 120.569 120.962 -0.393 RESID 43 (D): HA 4.460 4.460 4.521 -0.061 RESID 43 (D): C 176.219 176.219 176.683 -0.464 RESID 43 (D): CA 56.920 56.920 56.303 0.617 RESID 43 (D): CB 42.830 42.830 40.703 2.127 RESID 44 (W): N 119.197 119.197 121.462 -2.265 RESID 44 (W): HA 4.215 4.215 4.525 -0.310 RESID 44 (W): C 177.212 177.212 178.085 -0.873 RESID 44 (W): CA 59.458 59.458 58.495 0.963 RESID 44 (W): CB 30.394 30.394 30.266 0.128 RESID 44 (W): H 7.441 7.441 7.601 -0.160 RESID 45 (L): N 115.001 115.001 121.683 -6.682 RESID 45 (L): HA 4.175 4.175 4.101 0.074 RESID 45 (L): C 176.359 176.359 175.966 0.393 RESID 45 (L): CA 59.501 59.501 60.120 -0.619 RESID 45 (L): CB 39.363 39.363 39.848 -0.485 RESID 45 (L): H 7.590 7.590 8.469 -0.879 RESID 46 (P): HA 4.373 4.373 4.219 0.154 RESID 46 (P): C 176.821 176.821 178.650 -1.829 RESID 46 (P): CA 65.173 65.173 65.404 -0.231 RESID 46 (P): CB 31.628 31.628 31.199 0.429 RESID 47 (Y): N 114.318 114.318 116.003 -1.685 RESID 47 (Y): HA 4.147 4.147 4.336 -0.189 RESID 47 (Y): C 175.807 175.807 177.481 -1.674 RESID 47 (Y): CA 59.193 59.193 59.395 -0.202 RESID 47 (Y): CB 38.091 38.091 37.383 0.708 RESID 47 (Y): H 8.276 8.276 8.226 0.050 RESID 48 (Q): N 117.482 117.482 119.498 -2.016 RESID 48 (Q): HA 3.875 3.875 3.997 -0.122 RESID 48 (Q): C 174.396 174.396 176.369 -1.973 RESID 48 (Q): CA 60.000 60.000 58.591 1.409 RESID 48 (Q): CB 30.961 30.961 28.155 2.806 RESID 48 (Q): H 7.313 7.313 7.773 -0.460 RESID 49 (D): N 115.298 115.298 117.226 -1.928 RESID 49 (D): HA 4.703 4.703 4.641 0.062 RESID 49 (D): C 176.365 176.365 176.042 0.323 RESID 49 (D): CA 51.804 51.804 54.244 -2.440 RESID 49 (D): CB 40.204 40.204 41.190 -0.986 RESID 50 (K): N 124.506 124.506 117.745 6.761 RESID 50 (K): HA 4.593 4.593 4.490 0.103 RESID 50 (K): C 173.073 173.073 175.029 -1.956 RESID 50 (K): CA 54.603 54.603 54.744 -0.141 RESID 50 (K): CB 33.504 33.504 34.438 -0.934 RESID 51 (Y): N 119.088 119.088 115.588 3.500 RESID 51 (Y): HA 6.079 6.079 5.487 0.592 RESID 51 (Y): C 175.893 175.893 175.269 0.624 RESID 51 (Y): CA 56.407 56.407 56.947 -0.539 RESID 51 (Y): CB 42.658 42.658 42.346 0.312 RESID 51 (Y): H 7.772 7.772 7.984 -0.212 RESID 52 (V): N 112.744 112.744 114.669 -1.925 RESID 52 (V): HA 5.485 5.485 5.227 0.258 RESID 52 (V): C 173.932 173.932 173.717 0.215 RESID 52 (V): CA 58.843 58.843 59.904 -1.061 RESID 52 (V): CB 36.318 36.318 36.040 0.278 RESID 52 (V): H 8.636 8.636 9.064 -0.428 RESID 53 (L): N 124.951 124.951 120.415 4.536 RESID 53 (L): HA 4.902 4.902 5.354 -0.452 RESID 53 (L): C 175.011 175.011 174.254 0.757 RESID 53 (L): CA 52.768 52.768 54.704 -1.936 RESID 53 (L): CB 45.254 45.254 46.003 -0.749 RESID 53 (L): H 9.163 9.163 8.918 0.245 RESID 54 (V): N 128.590 128.590 124.297 4.293 RESID 54 (V): HA 4.427 4.427 4.622 -0.195 RESID 54 (V): C 173.920 173.920 173.949 -0.029 RESID 54 (V): CA 62.000 62.000 61.343 0.657 RESID 54 (V): CB 32.659 32.659 33.703 -1.044 RESID 54 (V): H 8.635 8.635 9.108 -0.473 RESID 55 (V): N 128.366 128.366 128.631 -0.265 RESID 55 (V): HA 5.130 5.130 4.945 0.185 RESID 55 (V): C 174.780 174.780 173.907 0.873 RESID 55 (V): CA 59.759 59.759 60.370 -0.611 RESID 55 (V): CB 32.870 32.870 32.769 0.101 RESID 55 (V): H 8.592 8.592 8.592 0.000 RESID 56 (T): N 117.480 117.480 124.573 -7.093 RESID 56 (T): HA 6.170 6.170 5.100 1.070 RESID 56 (T): C 172.940 172.940 173.074 -0.134 RESID 56 (T): CA 58.470 58.470 60.669 -2.199 RESID 56 (T): CB 70.116 70.116 71.733 -1.617 RESID 56 (T): H 8.400 8.400 8.566 -0.166 RESID 57 (S): N 127.922 127.922 115.959 11.963 RESID 57 (S): HA 5.474 5.474 5.549 -0.075 RESID 57 (S): C 173.902 173.902 173.372 0.530 RESID 57 (S): CA 56.692 56.692 56.287 0.405 RESID 57 (S): CB 64.142 64.142 66.291 -2.149 RESID 57 (S): H 8.061 8.061 8.459 -0.398 RESID 58 (T): N 108.858 108.858 116.018 -7.160 RESID 58 (T): HA 4.441 4.441 5.184 -0.743 RESID 58 (T): C 172.910 172.910 173.620 -0.710 RESID 58 (T): CA 62.079 62.079 61.715 0.363 RESID 58 (T): CB 72.387 72.387 71.243 1.144 RESID 58 (T): H 6.312 6.312 8.085 -1.773 RESID 59 (T): N 122.985 122.985 117.929 5.056 RESID 59 (T): HA 3.349 3.349 4.459 -1.110 RESID 59 (T): C 172.660 172.660 174.389 -1.729 RESID 59 (T): CA 58.528 58.528 60.668 -2.140 RESID 59 (T): CB 69.981 69.981 70.632 -0.651 RESID 59 (T): H 8.799 8.799 8.564 0.235 RESID 60 (G): N 107.060 107.060 109.266 -2.206 RESID 60 (G): C 175.153 175.153 174.127 1.026 RESID 60 (G): CA 47.536 47.536 46.920 0.616 RESID 60 (G): H 8.141 8.141 8.634 -0.493 RESID 61 (Q): N 121.782 121.782 122.027 -0.245 RESID 61 (Q): HA 4.443 4.443 4.495 -0.052 RESID 61 (Q): C 175.766 175.766 175.892 -0.126 RESID 61 (Q): CA 55.634 55.634 54.623 1.011 RESID 61 (Q): CB 27.455 27.455 30.022 -2.567 RESID 61 (Q): H 8.979 8.979 8.098 0.881 RESID 62 (G): N 107.952 107.952 108.910 -0.958 RESID 62 (G): C 173.048 173.048 173.388 -0.340 RESID 62 (G): CA 46.231 46.231 45.187 1.044 RESID 62 (G): H 8.212 8.212 7.740 0.472 RESID 63 (D): N 120.902 120.902 119.299 1.603 RESID 63 (D): HA 4.626 4.626 4.932 -0.306 RESID 63 (D): C 175.914 175.914 174.829 1.085 RESID 63 (D): CA 53.562 53.562 51.737 1.825 RESID 63 (D): CB 43.298 43.298 44.326 -1.028 RESID 64 (L): N 120.919 120.919 122.075 -1.156 RESID 64 (L): HA 4.270 4.270 4.209 0.061 RESID 64 (L): C 173.858 173.858 175.158 -1.300 RESID 64 (L): CA 52.798 52.798 54.801 -2.003 RESID 64 (L): CB 42.116 42.116 41.568 0.548 RESID 64 (L): H 8.228 8.228 8.466 -0.238 RESID 65 (P): HA 4.101 4.101 4.345 -0.244 RESID 65 (P): C 176.766 176.766 176.791 -0.025 RESID 65 (P): CA 62.595 62.595 62.928 -0.333 RESID 65 (P): CB 32.509 32.509 32.424 0.085 RESID 66 (D): N 122.708 122.708 124.017 -1.309 RESID 66 (D): HA 4.163 4.163 4.392 -0.229 RESID 66 (D): C 178.411 178.411 177.432 0.979 RESID 66 (D): CA 57.800 57.800 56.322 1.478 RESID 66 (D): CB 40.476 40.476 40.903 -0.427 RESID 67 (S): N 112.123 112.123 114.053 -1.930 RESID 67 (S): HA 4.295 4.295 4.357 -0.062 RESID 67 (S): C 175.629 175.629 174.571 1.058 RESID 67 (S): CA 60.793 60.793 60.762 0.031 RESID 67 (S): CB 64.140 64.140 63.593 0.548 RESID 67 (S): H 8.516 8.516 7.669 0.847 RESID 68 (I): N 121.520 121.520 119.782 1.738 RESID 68 (I): HA 5.116 5.116 4.363 0.753 RESID 68 (I): C 174.838 174.838 175.686 -0.848 RESID 68 (I): CA 60.748 60.748 60.849 -0.101 RESID 68 (I): CB 43.018 43.018 39.449 3.570 RESID 68 (I): H 7.964 7.964 7.995 -0.031 RESID 69 (V): N 126.643 126.643 123.213 3.430 RESID 69 (V): HA 3.690 3.690 3.866 -0.176 RESID 69 (V): C 174.622 174.622 174.811 -0.189 RESID 69 (V): CA 68.856 68.856 68.648 0.208 RESID 69 (V): CB 29.982 29.982 28.786 1.196 RESID 69 (V): H 7.385 7.385 7.664 -0.279 RESID 70 (P): HA 4.278 4.278 4.459 -0.181 RESID 70 (P): C 180.963 180.963 177.399 3.564 RESID 70 (P): CA 66.590 66.590 64.956 1.634 RESID 70 (P): CB 30.902 30.902 30.896 0.006 RESID 71 (L): N 119.953 119.953 120.216 -0.263 RESID 71 (L): HA 3.817 3.817 4.368 -0.551 RESID 71 (L): C 176.465 176.465 177.655 -1.190 RESID 71 (L): CA 158.320 158.320 57.147 101.173 RESID 71 (L): CB 41.354 41.354 42.718 -1.364 RESID 71 (L): H 7.927 7.927 7.865 0.062 RESID 72 (F): N 120.155 120.155 121.281 -1.126 RESID 72 (F): HA 3.179 3.179 3.746 -0.567 RESID 72 (F): C 176.121 176.121 177.022 -0.901 RESID 72 (F): CA 62.036 62.036 62.359 -0.323 RESID 72 (F): CB 39.907 39.907 39.362 0.545 RESID 72 (F): H 7.990 7.990 8.859 -0.869 RESID 73 (Q): N 116.352 116.352 117.265 -0.913 RESID 73 (Q): HA 3.539 3.539 3.923 -0.384 RESID 73 (Q): C 177.978 177.978 178.754 -0.776 RESID 73 (Q): CA 58.269 58.269 58.728 -0.459 RESID 73 (Q): CB 28.275 28.275 27.651 0.624 RESID 73 (Q): H 9.016 9.016 8.400 0.616 RESID 74 (G): N 107.774 107.774 108.195 -0.421 RESID 74 (G): C 175.863 175.863 176.076 -0.213 RESID 74 (G): CA 47.371 47.371 46.357 1.014 RESID 74 (G): H 8.024 8.024 8.221 -0.197 RESID 75 (I): N 124.254 124.254 122.634 1.620 RESID 75 (I): HA 3.050 3.050 3.335 -0.285 RESID 75 (I): C 178.632 178.632 177.544 1.088 RESID 75 (I): CA 65.480 65.480 64.992 0.488 RESID 75 (I): CB 38.040 38.040 37.320 0.720 RESID 75 (I): H 8.212 8.212 8.023 0.189 RESID 76 (K): N 119.953 119.953 119.945 0.008 RESID 76 (K): HA 3.304 3.304 3.606 -0.302 RESID 76 (K): C 177.897 177.897 178.206 -0.309 RESID 76 (K): CA 59.880 59.880 59.679 0.201 RESID 76 (K): CB 32.340 32.340 32.017 0.323 RESID 77 (D): N 115.846 115.846 116.544 -0.698 RESID 77 (D): HA 4.485 4.485 4.457 0.028 RESID 77 (D): C 178.849 178.849 177.886 0.963 RESID 77 (D): CA 56.370 56.370 56.345 0.025 RESID 77 (D): CB 41.310 41.310 41.178 0.132 RESID 78 (S): N 113.177 113.177 113.550 -0.373 RESID 78 (S): HA 4.743 4.743 4.346 0.397 RESID 78 (S): C 174.649 174.649 176.308 -1.659 RESID 78 (S): CA 64.730 64.730 59.854 4.876 RESID 78 (S): CB 60.090 60.090 63.826 -3.736 RESID 78 (S): H 8.277 8.277 7.978 0.299 RESID 79 (L): N 121.498 121.498 120.269 1.229 RESID 79 (L): HA 4.834 4.834 4.253 0.581 RESID 79 (L): C 176.270 176.270 178.745 -2.475 RESID 79 (L): CA 54.140 54.140 56.105 -1.964 RESID 79 (L): CB 39.170 39.170 42.546 -3.376 RESID 79 (L): H 7.010 7.010 7.547 -0.537 RESID 80 (G): N 109.713 109.713 107.218 2.495 RESID 80 (G): C 173.710 173.710 173.888 -0.178 RESID 80 (G): CA 46.360 46.360 46.608 -0.248 RESID 80 (G): H 7.500 7.500 8.003 -0.503 RESID 81 (F): N 122.163 122.163 120.489 1.674 RESID 81 (F): HA 5.052 5.052 4.765 0.287 RESID 81 (F): C 174.406 174.406 172.710 1.696 RESID 81 (F): CA 57.290 57.290 57.880 -0.590 RESID 81 (F): CB 40.680 40.680 41.219 -0.539 RESID 81 (F): H 8.005 8.005 7.911 0.094 RESID 82 (Q): N 126.999 126.999 123.751 3.248 RESID 82 (Q): HA 4.886 4.886 4.672 0.214 RESID 82 (Q): C 172.761 172.761 174.077 -1.316 RESID 82 (Q): CA 54.270 54.270 53.784 0.486 RESID 82 (Q): CB 32.570 32.570 29.853 2.717 RESID 82 (Q): H 9.563 9.563 8.721 0.842 RESID 83 (P): HA 4.374 4.374 4.443 -0.069 RESID 83 (P): C 178.201 178.201 176.470 1.731 RESID 83 (P): CA 63.796 63.796 64.521 -0.725 RESID 83 (P): CB 31.883 31.883 31.535 0.348 RESID 84 (N): N 117.556 117.556 114.409 3.147 RESID 84 (N): HA 4.782 4.782 4.572 0.210 RESID 84 (N): C 173.437 173.437 174.730 -1.293 RESID 84 (N): CA 52.580 52.580 52.375 0.205 RESID 84 (N): CB 39.390 39.390 37.589 1.801 RESID 84 (N): H 8.535 8.535 8.107 0.428 RESID 85 (L): N 125.064 125.064 123.039 2.025 RESID 85 (L): HA 4.041 4.041 4.464 -0.423 RESID 85 (L): C 175.826 175.826 175.650 0.176 RESID 85 (L): CA 55.888 55.888 55.064 0.824 RESID 85 (L): CB 42.451 42.451 43.430 -0.979 RESID 85 (L): H 7.241 7.241 7.613 -0.372 RESID 86 (R): N 129.319 129.319 123.436 5.883 RESID 86 (R): HA 5.776 5.776 5.634 0.142 RESID 86 (R): C 175.521 175.521 175.456 0.065 RESID 86 (R): CA 54.547 54.547 54.870 -0.323 RESID 86 (R): CB 32.947 32.947 34.055 -1.108 RESID 87 (Y): N 118.245 118.245 119.720 -1.475 RESID 87 (Y): HA 6.749 6.749 6.188 0.561 RESID 87 (Y): C 172.904 172.904 173.841 -0.937 RESID 87 (Y): CA 55.258 55.258 56.144 -0.886 RESID 87 (Y): CB 44.978 44.978 41.637 3.341 RESID 87 (Y): H 8.870 8.870 8.832 0.038 RESID 88 (G): N 108.645 108.645 104.680 3.965 RESID 88 (G): C 172.706 172.706 171.688 1.018 RESID 88 (G): CA 43.718 43.718 44.484 -0.766 RESID 88 (G): H 8.960 8.960 8.251 0.709 RESID 89 (V): N 118.644 118.644 120.531 -1.887 RESID 89 (V): HA 5.062 5.062 4.828 0.234 RESID 89 (V): C 173.120 173.120 174.099 -0.979 RESID 89 (V): CA 60.900 60.900 60.981 -0.081 RESID 89 (V): CB 36.482 36.482 35.459 1.023 RESID 89 (V): H 7.542 7.542 8.614 -1.072 RESID 90 (I): N 125.753 125.753 126.102 -0.349 RESID 90 (I): HA 3.872 3.872 4.276 -0.404 RESID 90 (I): C 172.415 172.415 173.799 -1.384 RESID 90 (I): CA 60.913 60.913 59.414 1.499 RESID 90 (I): CB 39.908 39.908 40.118 -0.210 RESID 90 (I): H 8.791 8.791 8.831 -0.040 RESID 91 (A): N 130.575 130.575 129.471 1.104 RESID 91 (A): HA 5.085 5.085 5.622 -0.537 RESID 91 (A): C 174.101 174.101 174.929 -0.828 RESID 91 (A): CA 48.820 48.820 49.155 -0.335 RESID 91 (A): CB 22.050 22.050 22.985 -0.935 RESID 91 (A): H 9.323 9.323 8.990 0.333 RESID 92 (L): N 125.621 125.621 122.348 3.273 RESID 92 (L): HA 4.746 4.746 5.316 -0.570 RESID 92 (L): C 178.320 178.320 175.483 2.837 RESID 92 (L): CA 56.910 56.910 53.359 3.551 RESID 92 (L): CB 43.450 43.450 46.018 -2.568 RESID 92 (L): H 8.038 8.038 8.051 -0.013 RESID 93 (G): N 112.841 112.841 110.590 2.251 RESID 93 (G): C 174.247 174.247 171.514 2.733 RESID 93 (G): CA 46.810 46.810 45.812 0.999 RESID 93 (G): H 8.693 8.693 8.585 0.108 RESID 94 (D): N 123.084 123.084 121.028 2.056 RESID 94 (D): HA 5.598 5.598 5.702 -0.104 RESID 94 (D): C 176.405 176.405 177.469 -1.064 RESID 94 (D): CA 54.740 54.740 52.438 2.302 RESID 94 (D): CB 43.760 43.760 44.234 -0.474 RESID 95 (S): N 126.113 126.113 120.564 5.549 RESID 95 (S): HA 3.913 3.913 4.120 -0.207 RESID 95 (S): C 175.379 175.379 175.396 -0.017 RESID 95 (S): CA 60.450 60.450 60.323 0.127 RESID 95 (S): CB 61.450 61.450 62.728 -1.278 RESID 95 (S): H 9.350 9.350 9.402 -0.052 RESID 96 (S): N 120.350 120.350 117.650 2.700 RESID 96 (S): HA 4.095 4.095 4.271 -0.176 RESID 96 (S): C 174.154 174.154 173.665 0.489 RESID 96 (S): CA 60.532 60.532 60.302 0.230 RESID 96 (S): CB 62.714 62.714 63.261 -0.547 RESID 96 (S): H 9.232 9.232 8.526 0.706 RESID 97 (Y): N 121.261 121.261 118.507 2.754 RESID 97 (Y): HA 4.317 4.317 4.647 -0.330 RESID 97 (Y): C 175.741 175.741 176.336 -0.595 RESID 97 (Y): CA 57.308 57.308 57.349 -0.041 RESID 97 (Y): CB 38.578 38.578 41.280 -2.702 RESID 97 (Y): H 7.867 7.867 7.442 0.425 RESID 98 (V): N 119.295 119.295 119.018 0.277 RESID 98 (V): HA 3.880 3.880 4.065 -0.185 RESID 98 (V): C 177.551 177.551 175.863 1.688 RESID 98 (V): CA 65.000 65.000 64.300 0.700 RESID 98 (V): CB 31.975 31.975 31.869 0.106 RESID 98 (V): H 8.287 8.287 8.583 -0.296 RESID 99 (N): N 118.985 118.985 118.848 0.137 RESID 99 (N): HA 5.057 5.057 4.866 0.191 RESID 99 (N): C 177.463 177.463 174.111 3.352 RESID 99 (N): CA 52.526 52.526 52.308 0.218 RESID 99 (N): CB 37.406 37.406 38.649 -1.243 RESID 99 (N): H 8.312 8.312 7.815 0.497 RESID 100 (F): N 127.036 127.036 123.491 3.545 RESID 100 (F): HA 5.103 5.103 4.376 0.727 RESID 100 (F): C 175.806 175.806 175.630 0.176 RESID 100 (F): CA 57.180 57.180 59.261 -2.080 RESID 100 (F): CB 39.179 39.179 39.277 -0.098 RESID 100 (F): H 8.144 8.144 7.987 0.157 RESID 101 (C): N 120.536 120.536 124.449 -3.913 RESID 101 (C): HA 3.505 3.505 3.702 -0.197 RESID 101 (C): C 175.061 175.061 175.787 -0.726 RESID 101 (C): CA 63.460 63.460 59.988 3.472 RESID 101 (C): CB 25.123 25.123 25.553 -0.430 RESID 101 (C): H 9.459 9.459 8.850 0.609 RESID 102 (N): N 115.763 115.763 119.334 -3.571 RESID 102 (N): HA 4.222 4.222 4.329 -0.107 RESID 102 (N): C 177.024 177.024 176.770 0.254 RESID 102 (N): CA 56.919 56.919 56.598 0.321 RESID 102 (N): CB 39.207 39.207 38.692 0.515 RESID 102 (N): H 7.188 7.188 8.301 -1.113 RESID 103 (G): N 109.259 109.259 106.706 2.553 RESID 103 (G): C 174.936 174.936 175.820 -0.884 RESID 103 (G): CA 46.868 46.868 47.042 -0.174 RESID 103 (G): H 9.310 9.310 8.409 0.901 RESID 104 (G): N 107.133 107.133 110.057 -2.924 RESID 104 (G): C 174.918 174.918 176.243 -1.325 RESID 104 (G): CA 47.125 47.125 46.473 0.652 RESID 104 (G): H 6.864 6.864 7.541 -0.677 RESID 105 (K): N 120.477 120.477 122.906 -2.429 RESID 105 (K): HA 3.909 3.909 4.034 -0.125 RESID 105 (K): C 179.483 179.483 179.268 0.215 RESID 105 (K): CA 60.559 60.559 59.726 0.833 RESID 105 (K): CB 32.086 32.086 32.267 -0.181 RESID 106 (Q): N 119.776 119.776 119.140 0.636 RESID 106 (Q): HA 4.176 4.176 4.093 0.083 RESID 106 (Q): C 179.395 179.395 178.572 0.823 RESID 106 (Q): CA 59.116 59.116 59.033 0.083 RESID 106 (Q): CB 29.337 29.337 28.665 0.672 RESID 106 (Q): H 8.516 8.516 8.476 0.040 RESID 107 (F): N 123.271 123.271 119.706 3.565 RESID 107 (F): HA 4.212 4.212 4.378 -0.166 RESID 107 (F): C 178.316 178.316 177.230 1.086 RESID 107 (F): CA 62.570 62.570 60.999 1.571 RESID 107 (F): CB 39.919 39.919 39.313 0.606 RESID 107 (F): H 7.746 7.746 7.954 -0.208 RESID 108 (D): N 117.940 117.940 120.809 -2.869 RESID 108 (D): HA 4.377 4.377 4.533 -0.156 RESID 108 (D): C 177.416 177.416 178.071 -0.655 RESID 108 (D): CA 58.469 58.469 57.617 0.852 RESID 108 (D): CB 44.090 44.090 41.559 2.531 RESID 109 (A): N 118.985 118.985 123.586 -4.601 RESID 109 (A): HA 4.060 4.060 4.013 0.047 RESID 109 (A): C 180.599 180.599 179.400 1.199 RESID 109 (A): CA 55.118 55.118 55.314 -0.196 RESID 109 (A): CB 18.137 18.137 18.483 -0.346 RESID 109 (A): H 8.290 8.290 8.305 -0.015 RESID 110 (L): N 120.842 120.842 117.872 2.970 RESID 110 (L): HA 4.086 4.086 3.739 0.347 RESID 110 (L): C 177.909 177.909 177.361 0.548 RESID 110 (L): CA 57.797 57.797 57.551 0.246 RESID 110 (L): CB 41.679 41.679 41.579 0.100 RESID 110 (L): H 7.749 7.749 8.082 -0.333 RESID 111 (L): N 117.658 117.658 114.564 3.094 RESID 111 (L): HA 3.713 3.713 4.118 -0.405 RESID 111 (L): C 179.924 179.924 178.948 0.976 RESID 111 (L): CA 58.212 58.212 55.906 2.306 RESID 111 (L): CB 38.962 38.962 41.842 -2.880 RESID 111 (L): H 7.737 7.737 7.274 0.463 RESID 112 (Q): N 119.073 119.073 120.817 -1.744 RESID 112 (Q): HA 4.142 4.142 4.179 -0.037 RESID 112 (Q): C 181.257 181.257 179.099 2.158 RESID 112 (Q): CA 58.985 58.985 59.036 -0.051 RESID 112 (Q): CB 29.368 29.368 28.663 0.706 RESID 112 (Q): H 8.462 8.462 8.594 -0.132 RESID 113 (E): N 123.470 123.470 119.328 4.142 RESID 113 (E): HA 4.193 4.193 4.163 0.030 RESID 113 (E): C 178.068 178.068 177.398 0.670 RESID 113 (E): CA 59.243 59.243 58.229 1.014 RESID 113 (E): CB 29.288 29.288 29.549 -0.261 RESID 114 (Q): N 117.862 117.862 117.049 0.813 RESID 114 (Q): HA 4.599 4.599 4.671 -0.072 RESID 114 (Q): C 174.545 174.545 175.072 -0.527 RESID 114 (Q): CA 56.487 56.487 55.115 1.372 RESID 114 (Q): CB 25.764 25.764 29.422 -3.658 RESID 114 (Q): H 7.510 7.510 7.461 0.049 RESID 115 (S): N 109.754 109.754 111.752 -1.998 RESID 115 (S): HA 4.193 4.193 4.118 0.075 RESID 115 (S): C 172.384 172.384 174.058 -1.674 RESID 115 (S): CA 60.405 60.405 59.833 0.572 RESID 115 (S): CB 61.365 61.365 61.886 -0.521 RESID 115 (S): H 7.942 7.942 8.151 -0.209 RESID 116 (A): N 121.647 121.647 124.007 -2.360 RESID 116 (A): HA 4.803 4.803 4.395 0.408 RESID 116 (A): C 176.827 176.827 177.143 -0.316 RESID 116 (A): CA 51.772 51.772 52.860 -1.088 RESID 116 (A): CB 21.370 21.370 19.475 1.895 RESID 116 (A): H 7.798 7.798 7.692 0.106 RESID 117 (Q): N 118.679 118.679 122.295 -3.616 RESID 117 (Q): HA 4.611 4.611 4.491 0.120 RESID 117 (Q): C 173.863 173.863 175.451 -1.588 RESID 117 (Q): CA 54.672 54.672 54.370 0.302 RESID 117 (Q): CB 30.843 30.843 30.124 0.719 RESID 117 (Q): H 8.591 8.591 8.771 -0.180 RESID 118 (R): N 128.711 128.711 127.138 1.573 RESID 118 (R): HA 3.359 3.359 4.055 -0.696 RESID 118 (R): C 176.859 176.859 177.095 -0.236 RESID 118 (R): CA 56.149 56.149 56.346 -0.197 RESID 118 (R): CB 30.320 30.320 30.431 -0.111 RESID 119 (V): N 132.609 132.609 129.035 3.574 RESID 119 (V): HA 4.128 4.128 4.049 0.079 RESID 119 (V): C 176.801 176.801 174.790 2.011 RESID 119 (V): CA 62.278 62.278 61.824 0.454 RESID 119 (V): CB 32.689 32.689 28.952 3.737 RESID 119 (V): H 9.568 9.568 8.812 0.756 RESID 120 (G): N 116.879 116.879 107.072 9.807 RESID 120 (G): C 172.806 172.806 172.185 0.621 RESID 120 (G): CA 44.087 44.087 45.225 -1.138 RESID 120 (G): H 8.771 8.771 7.612 1.159 RESID 121 (E): N 119.353 119.353 119.354 -0.001 RESID 121 (E): HA 4.671 4.671 4.830 -0.159 RESID 121 (E): C 177.354 177.354 175.409 1.945 RESID 121 (E): CA 54.568 54.568 54.896 -0.328 RESID 121 (E): CB 31.658 31.658 33.720 -2.062 RESID 122 (M): N 123.600 123.600 123.551 0.049 RESID 122 (M): HA 4.469 4.469 4.733 -0.264 RESID 122 (M): C 175.555 175.555 175.288 0.267 RESID 122 (M): CA 56.925 56.925 55.891 1.034 RESID 122 (M): CB 34.256 34.256 33.382 0.874 RESID 122 (M): H 8.917 8.917 8.636 0.281 RESID 123 (L): N 130.351 130.351 127.111 3.240 RESID 123 (L): HA 4.348 4.348 4.493 -0.145 RESID 123 (L): C 173.492 173.492 174.569 -1.077 RESID 123 (L): CA 53.800 53.800 53.791 0.009 RESID 123 (L): CB 41.185 41.185 42.704 -1.519 RESID 123 (L): H 7.667 7.667 8.334 -0.667 RESID 124 (L): N 127.925 127.925 127.096 0.829 RESID 124 (L): HA 5.059 5.059 4.786 0.273 RESID 124 (L): C 176.395 176.395 176.313 0.082 RESID 124 (L): CA 54.190 54.190 53.416 0.774 RESID 124 (L): CB 41.240 41.240 42.237 -0.997 RESID 124 (L): H 8.385 8.385 8.413 -0.028 RESID 125 (I): N 125.353 125.353 125.158 0.195 RESID 125 (I): HA 4.168 4.168 4.179 -0.011 RESID 125 (I): C 173.620 173.620 174.891 -1.271 RESID 125 (I): CA 61.563 61.563 61.317 0.246 RESID 125 (I): CB 39.350 39.350 39.343 0.007 RESID 125 (I): H 8.991 8.991 8.652 0.339 RESID 126 (D): N 126.912 126.912 127.170 -0.258 RESID 126 (D): HA 5.057 5.057 5.384 -0.327 RESID 126 (D): C 177.281 177.281 176.421 0.860 RESID 126 (D): CA 51.650 51.650 52.528 -0.878 RESID 126 (D): CB 42.040 42.040 42.626 -0.586 RESID 127 (A): N 131.253 131.253 130.344 0.909 RESID 127 (A): HA 4.319 4.319 4.485 -0.166 RESID 127 (A): C 178.727 178.727 178.228 0.499 RESID 127 (A): CA 54.820 54.820 54.224 0.596 RESID 127 (A): CB 19.130 19.130 19.060 0.070 RESID 127 (A): H 10.021 10.021 8.766 1.255 RESID 128 (S): N 111.765 111.765 111.706 0.059 RESID 128 (S): HA 4.208 4.208 4.466 -0.258 RESID 128 (S): C 174.873 174.873 174.691 0.182 RESID 128 (S): CA 62.010 62.010 60.238 1.772 RESID 128 (S): CB 63.330 63.330 63.479 -0.149 RESID 128 (S): H 8.402 8.402 8.273 0.129 RESID 129 (E): N 119.983 119.983 120.156 -0.173 RESID 129 (E): HA 4.474 4.474 4.460 0.014 RESID 129 (E): C 176.030 176.030 175.665 0.365 RESID 129 (E): CA 56.407 56.407 56.676 -0.269 RESID 129 (E): CB 32.430 32.430 32.000 0.430 RESID 130 (N): N 116.806 116.806 117.940 -1.134 RESID 130 (N): HA 5.245 5.245 5.130 0.115 RESID 130 (N): C 171.685 171.685 173.693 -2.008 RESID 130 (N): CA 51.020 51.020 50.480 0.540 RESID 130 (N): CB 40.180 40.180 40.796 -0.616 RESID 130 (N): H 8.440 8.440 8.321 0.119 RESID 131 (P): HA 4.564 4.564 4.485 0.079 RESID 131 (P): C 176.382 176.382 176.333 0.049 RESID 131 (P): CA 63.853 63.853 63.390 0.463 RESID 131 (P): CB 32.247 32.247 32.067 0.180 RESID 132 (E): N 120.155 120.155 119.934 0.221 RESID 132 (E): HA 5.107 5.107 4.709 0.398 RESID 132 (E): C 174.629 174.629 174.957 -0.328 RESID 132 (E): CA 53.055 53.055 53.552 -0.497 RESID 132 (E): CB 29.318 29.318 29.598 -0.280 RESID 133 (P): HA 4.000 4.000 4.019 -0.019 RESID 133 (P): C 177.798 177.798 178.359 -0.561 RESID 133 (P): CA 65.684 65.684 65.838 -0.154 RESID 133 (P): CB 31.833 31.833 31.793 0.041 RESID 134 (E): N 123.048 123.048 117.766 5.282 RESID 134 (E): HA 5.300 5.300 3.936 1.364 RESID 134 (E): C 178.429 178.429 178.311 0.118 RESID 134 (E): CA 57.494 57.494 59.865 -2.371 RESID 134 (E): CB 26.760 26.760 29.002 -2.242 RESID 135 (T): N 113.971 113.971 111.725 2.246 RESID 135 (T): HA 4.176 4.176 4.212 -0.036 RESID 135 (T): C 176.490 176.490 176.247 0.243 RESID 135 (T): CA 64.979 64.979 65.481 -0.502 RESID 135 (T): CB 69.064 69.064 68.609 0.455 RESID 135 (T): H 8.025 8.025 8.193 -0.168 RESID 136 (E): N 119.297 119.297 120.408 -1.111 RESID 136 (E): HA 4.600 4.600 4.371 0.229 RESID 136 (E): C 178.528 178.528 177.745 0.783 RESID 136 (E): CA 56.407 56.407 58.221 -1.814 RESID 136 (E): CB 32.221 32.221 29.964 2.257 RESID 137 (S): N 117.339 117.339 113.812 3.527 RESID 137 (S): HA 4.019 4.019 4.576 -0.557 RESID 137 (S): C 175.727 175.727 176.013 -0.286 RESID 137 (S): CA 62.337 62.337 60.296 2.041 RESID 137 (S): CB 61.527 61.527 65.031 -3.504 RESID 137 (S): H 8.905 8.905 7.814 1.091 RESID 138 (N): N 124.278 124.278 122.435 1.843 RESID 138 (N): HA 4.621 4.621 4.560 0.061 RESID 138 (N): C 175.787 175.787 175.299 0.488 RESID 138 (N): CA 57.690 57.690 58.647 -0.957 RESID 138 (N): CB 34.196 34.196 37.070 -2.874 RESID 138 (N): H 8.481 8.481 8.518 -0.037 RESID 139 (P): HA 4.469 4.469 4.499 -0.030 RESID 139 (P): C 180.133 180.133 178.718 1.415 RESID 139 (P): CA 65.698 65.698 65.240 0.458 RESID 139 (P): CB 30.591 30.591 31.576 -0.985 RESID 140 (W): N 120.294 120.294 121.472 -1.178 RESID 140 (W): HA 4.341 4.341 4.436 -0.095 RESID 140 (W): C 179.336 179.336 178.099 1.237 RESID 140 (W): CA 62.303 62.303 61.320 0.983 RESID 140 (W): CB 30.884 30.884 29.535 1.349 RESID 140 (W): H 7.067 7.067 7.892 -0.825 RESID 141 (V): N 123.735 123.735 118.109 5.626 RESID 141 (V): HA 3.763 3.763 3.676 0.087 RESID 141 (V): C 177.493 177.493 178.547 -1.054 RESID 141 (V): CA 66.720 66.720 66.881 -0.161 RESID 141 (V): CB 31.420 31.420 31.129 0.291 RESID 141 (V): H 9.699 9.699 8.774 0.925 RESID 142 (E): N 120.710 120.710 119.876 0.834 RESID 142 (E): HA 3.752 3.752 3.995 -0.243 RESID 142 (E): C 178.906 178.906 178.937 -0.031 RESID 142 (E): CA 59.516 59.516 59.608 -0.092 RESID 142 (E): CB 29.579 29.579 29.499 0.080 RESID 143 (Q): N 115.452 115.452 120.696 -5.244 RESID 143 (Q): HA 4.333 4.333 4.023 0.310 RESID 143 (Q): C 177.691 177.691 177.498 0.193 RESID 143 (Q): CA 59.232 59.232 59.432 -0.201 RESID 143 (Q): CB 28.564 28.564 28.920 -0.356 RESID 144 (W): N 127.610 127.610 122.348 5.262 RESID 144 (W): HA 3.355 3.355 4.048 -0.693 RESID 144 (W): C 178.191 178.191 178.860 -0.669 RESID 144 (W): CA 62.853 62.853 60.781 2.072 RESID 144 (W): CB 28.564 28.564 28.789 -0.225 RESID 144 (W): H 9.263 9.263 8.689 0.574 RESID 145 (G): N 129.700 129.700 104.645 25.055 RESID 145 (G): C 177.335 177.335 175.217 2.118 RESID 145 (G): CA 46.801 46.801 46.982 -0.181 RESID 145 (G): H 8.841 8.841 8.707 0.134 RESID 146 (T): N 111.360 111.360 113.482 -2.122 RESID 146 (T): HA 4.329 4.329 4.112 0.217 RESID 146 (T): C 175.550 175.550 175.502 0.048 RESID 146 (T): CA 63.380 63.380 64.662 -1.282 RESID 146 (T): CB 69.764 69.764 68.676 1.088 RESID 146 (T): H 7.543 7.543 7.661 -0.118 RESID 147 (L): N 121.255 121.255 120.146 1.109 RESID 147 (L): HA 4.070 4.070 4.253 -0.183 RESID 147 (L): C 177.137 177.137 176.231 0.906 RESID 147 (L): CA 54.603 54.603 54.573 0.030 RESID 147 (L): CB 41.165 41.165 42.458 -1.293 RESID 147 (L): H 7.471 7.471 7.303 0.168 RESID 148 (L): N 117.751 117.751 120.114 -2.363 RESID 148 (L): HA 3.726 3.726 3.782 -0.056 RESID 148 (L): C 175.594 175.594 177.104 -1.510 RESID 148 (L): CA 53.829 53.829 54.848 -1.019 RESID 148 (L): CB 39.700 39.700 40.627 -0.927 RESID 148 (L): H 6.483 6.483 7.187 -0.704 N HA C CA CB H RESID 3 (E): 4.552 0.047 -0.529 0.495 -0.286 ----- RESID 4 (I): -2.389 0.109 -0.078 1.779 4.079 -0.273 RESID 5 (G): 6.663 ----- -0.796 0.828 ----- 0.282 RESID 6 (I): 2.510 0.529 -0.119 0.233 -1.048 0.505 RESID 7 (F): 0.665 -0.222 -0.664 1.878 2.112 0.156 RESID 8 (V): -2.168 0.039 -1.259 1.028 1.725 -1.163 RESID 9 (G): 1.491 ----- -1.375 0.229 ----- 0.917 RESID 10 (T): -0.834 0.259 -1.804 0.402 1.351 -0.723 RESID 11 (M): 10.454 -0.138 2.155 1.235 0.166 2.075 RESID 12 (Y): 1.286 0.217 -0.139 -2.575 -1.690 0.758 RESID 13 (G): 5.134 ----- 1.991 0.445 ----- 0.193 RESID 14 (N): 10.027 -0.033 2.117 1.903 -0.405 2.278 RESID 15 (S): 5.634 -0.408 0.065 2.105 0.720 2.945 RESID 16 (L): -4.997 -0.065 -1.168 -0.152 -0.014 -1.245 RESID 17 (L): 3.052 0.172 1.070 0.829 -0.717 -0.555 RESID 18 (V): 0.162 -0.292 0.889 0.435 -0.156 0.601 RESID 19 (A): 0.783 -0.112 -1.137 0.109 2.589 0.059 RESID 20 (E): 0.811 0.140 1.749 0.027 -0.430 ----- RESID 21 (E): 3.365 -0.001 0.580 0.317 -0.066 ----- RESID 22 (A): -0.318 0.063 -0.324 -0.843 -0.087 -0.190 RESID 23 (E): 1.059 -0.498 -0.325 0.845 -0.715 ----- RESID 24 (A): 0.270 -0.016 1.232 0.320 -0.197 -0.344 RESID 25 (I): 2.571 0.069 0.268 -0.799 1.063 -0.666 RESID 26 (L): -0.431 -0.033 0.517 0.155 -0.832 0.444 RESID 27 (T): 2.839 0.455 2.521 -0.619 -0.302 0.684 RESID 28 (A): 4.631 0.094 0.207 0.627 -0.699 -0.244 RESID 29 (Q): 0.900 0.002 0.109 0.368 0.096 -0.563 RESID 30 (G): 1.542 ----- -0.018 -0.213 ----- 0.364 RESID 31 (H): -0.487 0.319 -0.245 -0.709 2.033 -0.129 RESID 32 (K): -0.618 0.461 -0.341 -2.259 -0.529 ----- RESID 33 (A): 2.893 0.346 -0.653 -1.039 -0.223 0.422 RESID 34 (T): -0.623 -0.296 -1.564 0.340 0.542 -0.653 RESID 35 (V): 0.816 -0.301 -0.017 1.337 -0.075 -0.241 RESID 36 (F): 1.715 -0.236 -1.220 0.639 0.543 0.299 RESID 37 (E): 1.423 0.320 -0.085 -2.951 1.413 ----- RESID 38 (D): 3.178 -0.085 0.022 3.448 -0.708 ----- RESID 39 (P): ----- -0.298 0.152 0.288 0.560 ----- RESID 40 (E): 2.480 -0.142 0.395 -0.885 1.261 ----- RESID 41 (L): 3.306 0.008 0.543 0.075 -0.541 0.906 RESID 42 (S): -3.106 -0.208 0.527 0.180 -2.333 -0.296 RESID 43 (D): -0.393 -0.061 -0.464 0.617 2.127 ----- RESID 44 (W): -2.265 -0.310 -0.873 0.963 0.128 -0.160 RESID 45 (L): -6.682 0.074 0.393 -0.619 -0.485 -0.879 RESID 46 (P): ----- 0.154 -1.829 -0.231 0.429 ----- RESID 47 (Y): -1.685 -0.189 -1.674 -0.202 0.708 0.050 RESID 48 (Q): -2.016 -0.122 -1.973 1.409 2.806 -0.460 RESID 49 (D): -1.928 0.062 0.323 -2.440 -0.986 ----- RESID 50 (K): 6.761 0.103 -1.956 -0.141 -0.934 ----- RESID 51 (Y): 3.500 0.592 0.624 -0.539 0.312 -0.212 RESID 52 (V): -1.925 0.258 0.215 -1.061 0.278 -0.428 RESID 53 (L): 4.536 -0.452 0.757 -1.936 -0.749 0.245 RESID 54 (V): 4.293 -0.195 -0.029 0.657 -1.044 -0.473 RESID 55 (V): -0.265 0.185 0.873 -0.611 0.101 0.000 RESID 56 (T): -7.093 1.070 -0.134 -2.199 -1.617 -0.166 RESID 57 (S): 11.963 -0.075 0.530 0.405 -2.149 -0.398 RESID 58 (T): -7.160 -0.743 -0.710 0.363 1.144 -1.773 RESID 59 (T): 5.056 -1.110 -1.729 -2.140 -0.651 0.235 RESID 60 (G): -2.206 ----- 1.026 0.616 ----- -0.493 RESID 61 (Q): -0.245 -0.052 -0.126 1.011 -2.567 0.881 RESID 62 (G): -0.958 ----- -0.340 1.044 ----- 0.472 RESID 63 (D): 1.603 -0.306 1.085 1.825 -1.028 ----- RESID 64 (L): -1.156 0.061 -1.300 -2.003 0.548 -0.238 RESID 65 (P): ----- -0.244 -0.025 -0.333 0.085 ----- RESID 66 (D): -1.309 -0.229 0.979 1.478 -0.427 ----- RESID 67 (S): -1.930 -0.062 1.058 0.031 0.548 0.847 RESID 68 (I): 1.738 0.753 -0.848 -0.101 3.570 -0.031 RESID 69 (V): 3.430 -0.176 -0.189 0.208 1.196 -0.279 RESID 70 (P): ----- -0.181 3.564 1.634 0.006 ----- RESID 71 (L): -0.263 -0.551 -1.190 101.173 -1.364 0.062 RESID 72 (F): -1.126 -0.567 -0.901 -0.323 0.545 -0.869 RESID 73 (Q): -0.913 -0.384 -0.776 -0.459 0.624 0.616 RESID 74 (G): -0.421 ----- -0.213 1.014 ----- -0.197 RESID 75 (I): 1.620 -0.285 1.088 0.488 0.720 0.189 RESID 76 (K): 0.008 -0.302 -0.309 0.201 0.323 ----- RESID 77 (D): -0.698 0.028 0.963 0.025 0.132 ----- RESID 78 (S): -0.373 0.397 -1.659 4.876 -3.736 0.299 RESID 79 (L): 1.229 0.581 -2.475 -1.964 -3.376 -0.537 RESID 80 (G): 2.495 ----- -0.178 -0.248 ----- -0.503 RESID 81 (F): 1.674 0.287 1.696 -0.590 -0.539 0.094 RESID 82 (Q): 3.248 0.214 -1.316 0.486 2.717 0.842 RESID 83 (P): ----- -0.069 1.731 -0.725 0.348 ----- RESID 84 (N): 3.147 0.210 -1.293 0.205 1.801 0.428 RESID 85 (L): 2.025 -0.423 0.176 0.824 -0.979 -0.372 RESID 86 (R): 5.883 0.142 0.065 -0.323 -1.108 ----- RESID 87 (Y): -1.475 0.561 -0.937 -0.886 3.341 0.038 RESID 88 (G): 3.965 ----- 1.018 -0.766 ----- 0.709 RESID 89 (V): -1.887 0.234 -0.979 -0.081 1.023 -1.072 RESID 90 (I): -0.349 -0.404 -1.384 1.499 -0.210 -0.040 RESID 91 (A): 1.104 -0.537 -0.828 -0.335 -0.935 0.333 RESID 92 (L): 3.273 -0.570 2.837 3.551 -2.568 -0.013 RESID 93 (G): 2.251 ----- 2.733 0.999 ----- 0.108 RESID 94 (D): 2.056 -0.104 -1.064 2.302 -0.474 ----- RESID 95 (S): 5.549 -0.207 -0.017 0.127 -1.278 -0.052 RESID 96 (S): 2.700 -0.176 0.489 0.230 -0.547 0.706 RESID 97 (Y): 2.754 -0.330 -0.595 -0.041 -2.702 0.425 RESID 98 (V): 0.277 -0.185 1.688 0.700 0.106 -0.296 RESID 99 (N): 0.137 0.191 3.352 0.218 -1.243 0.497 RESID 100 (F): 3.545 0.727 0.176 -2.080 -0.098 0.157 RESID 101 (C): -3.913 -0.197 -0.726 3.472 -0.430 0.609 RESID 102 (N): -3.571 -0.107 0.254 0.321 0.515 -1.113 RESID 103 (G): 2.553 ----- -0.884 -0.174 ----- 0.901 RESID 104 (G): -2.924 ----- -1.325 0.652 ----- -0.677 RESID 105 (K): -2.429 -0.125 0.215 0.833 -0.181 ----- RESID 106 (Q): 0.636 0.083 0.823 0.083 0.672 0.040 RESID 107 (F): 3.565 -0.166 1.086 1.571 0.606 -0.208 RESID 108 (D): -2.869 -0.156 -0.655 0.852 2.531 ----- RESID 109 (A): -4.601 0.047 1.199 -0.196 -0.346 -0.015 RESID 110 (L): 2.970 0.347 0.548 0.246 0.100 -0.333 RESID 111 (L): 3.094 -0.405 0.976 2.306 -2.880 0.463 RESID 112 (Q): -1.744 -0.037 2.158 -0.051 0.706 -0.132 RESID 113 (E): 4.142 0.030 0.670 1.014 -0.261 ----- RESID 114 (Q): 0.813 -0.072 -0.527 1.372 -3.658 0.049 RESID 115 (S): -1.998 0.075 -1.674 0.572 -0.521 -0.209 RESID 116 (A): -2.360 0.408 -0.316 -1.088 1.895 0.106 RESID 117 (Q): -3.616 0.120 -1.588 0.302 0.719 -0.180 RESID 118 (R): 1.573 -0.696 -0.236 -0.197 -0.111 ----- RESID 119 (V): 3.574 0.079 2.011 0.454 3.737 0.756 RESID 120 (G): 9.807 ----- 0.621 -1.138 ----- 1.159 RESID 121 (E): -0.001 -0.159 1.945 -0.328 -2.062 ----- RESID 122 (M): 0.049 -0.264 0.267 1.034 0.874 0.281 RESID 123 (L): 3.240 -0.145 -1.077 0.009 -1.519 -0.667 RESID 124 (L): 0.829 0.273 0.082 0.774 -0.997 -0.028 RESID 125 (I): 0.195 -0.011 -1.271 0.246 0.007 0.339 RESID 126 (D): -0.258 -0.327 0.860 -0.878 -0.586 ----- RESID 127 (A): 0.909 -0.166 0.499 0.596 0.070 1.255 RESID 128 (S): 0.059 -0.258 0.182 1.772 -0.149 0.129 RESID 129 (E): -0.173 0.014 0.365 -0.269 0.430 ----- RESID 130 (N): -1.134 0.115 -2.008 0.540 -0.616 0.119 RESID 131 (P): ----- 0.079 0.049 0.463 0.180 ----- RESID 132 (E): 0.221 0.398 -0.328 -0.497 -0.280 ----- RESID 133 (P): ----- -0.019 -0.561 -0.154 0.041 ----- RESID 134 (E): 5.282 1.364 0.118 -2.371 -2.242 ----- RESID 135 (T): 2.246 -0.036 0.243 -0.502 0.455 -0.168 RESID 136 (E): -1.111 0.229 0.783 -1.814 2.257 ----- RESID 137 (S): 3.527 -0.557 -0.286 2.041 -3.504 1.091 RESID 138 (N): 1.843 0.061 0.488 -0.957 -2.874 -0.037 RESID 139 (P): ----- -0.030 1.415 0.458 -0.985 ----- RESID 140 (W): -1.178 -0.095 1.237 0.983 1.349 -0.825 RESID 141 (V): 5.626 0.087 -1.054 -0.161 0.291 0.925 RESID 142 (E): 0.834 -0.243 -0.031 -0.092 0.080 ----- RESID 143 (Q): -5.244 0.310 0.193 -0.201 -0.356 ----- RESID 144 (W): 5.262 -0.693 -0.669 2.072 -0.225 0.574 RESID 145 (G): 25.055 ----- 2.118 -0.181 ----- 0.134 RESID 146 (T): -2.122 0.217 0.048 -1.282 1.088 -0.118 RESID 147 (L): 1.109 -0.183 0.906 0.030 -1.293 0.168 RESID 148 (L): -2.363 -0.056 -1.510 -1.019 -0.927 -0.704 DATA CS_STAT_INFO N RMS: 3.982 ppm Count: 138 Average Difference: -1.165 +/- 3.822 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 161 Average Difference: 0.008 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 1.153 ppm Count: 147 Average Difference: -0.043 +/- 1.157 ppm DATA CS_STAT_INFO CA RMS: 8.433 ppm Count: 147 Average Difference: -0.886 +/- 8.415 ppm DATA CS_STAT_INFO CB RMS: 1.440 ppm Count: 133 Average Difference: 0.076 +/- 1.444 ppm DATA CS_STAT_INFO HN RMS: 0.687 ppm Count: 109 Average Difference: -0.079 +/- 0.686 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.257 4.257 4.835 -0.578 RESID 2 (A): C 173.331 173.331 174.422 -1.091 RESID 2 (A): CA 51.641 51.641 50.877 0.764 RESID 2 (A): CB 20.315 20.315 21.896 -1.581 RESID 3 (E): N 122.603 122.603 119.981 2.622 RESID 3 (E): HA 5.295 5.295 5.368 -0.073 RESID 3 (E): C 174.634 174.634 175.066 -0.432 RESID 3 (E): CA 55.952 55.952 55.004 0.948 RESID 3 (E): CB 31.825 31.825 32.652 -0.827 RESID 4 (I): N 121.108 121.108 125.671 -4.563 RESID 4 (I): HA 5.092 5.092 4.886 0.206 RESID 4 (I): C 175.485 175.485 175.332 0.153 RESID 4 (I): CA 59.930 59.930 57.921 2.009 RESID 4 (I): CB 43.739 43.739 39.051 4.688 RESID 4 (I): H 8.850 8.850 8.963 -0.113 RESID 5 (G): N 120.022 120.022 114.147 5.875 RESID 5 (G): C 171.252 171.252 172.202 -0.950 RESID 5 (G): CA 43.910 43.910 43.519 0.391 RESID 5 (G): H 8.366 8.366 8.409 -0.043 RESID 6 (I): N 127.376 127.376 125.143 2.233 RESID 6 (I): HA 5.249 5.249 4.722 0.527 RESID 6 (I): C 173.960 173.960 174.056 -0.096 RESID 6 (I): CA 60.061 60.061 59.957 0.104 RESID 6 (I): CB 38.103 38.103 39.362 -1.259 RESID 6 (I): H 9.039 9.039 8.459 0.581 RESID 7 (F): N 127.723 127.723 127.002 0.721 RESID 7 (F): HA 4.728 4.728 5.090 -0.362 RESID 7 (F): C 174.461 174.461 174.622 -0.161 RESID 7 (F): CA 58.422 58.422 56.382 2.040 RESID 7 (F): CB 42.067 42.067 41.499 0.568 RESID 7 (F): H 8.921 8.921 9.175 -0.254 RESID 8 (V): N 122.014 122.014 122.152 -0.138 RESID 8 (V): HA 4.867 4.867 5.117 -0.250 RESID 8 (V): C 175.511 175.511 176.091 -0.580 RESID 8 (V): CA 62.310 62.310 60.053 2.257 RESID 8 (V): CB 34.160 34.160 34.227 -0.067 RESID 8 (V): H 7.255 7.255 8.248 -0.993 RESID 9 (G): N 117.003 117.003 114.195 2.808 RESID 9 (G): C 171.067 171.067 172.403 -1.336 RESID 9 (G): CA 44.730 44.730 44.064 0.666 RESID 9 (G): H 9.405 9.405 8.703 0.702 RESID 10 (T): N 117.936 117.936 118.605 -0.669 RESID 10 (T): HA 5.116 5.116 4.708 0.408 RESID 10 (T): C 171.636 171.636 173.458 -1.822 RESID 10 (T): CA 59.660 59.660 59.665 -0.005 RESID 10 (T): CB 71.876 71.876 70.324 1.552 RESID 10 (T): H 7.467 7.467 8.321 -0.854 RESID 11 (M): N 130.850 130.850 120.931 9.919 RESID 11 (M): HA 4.596 4.596 4.717 -0.121 RESID 11 (M): C 177.484 177.484 176.002 1.482 RESID 11 (M): CA 55.740 55.740 55.430 0.310 RESID 11 (M): CB 32.470 32.470 33.141 -0.671 RESID 11 (M): H 11.078 11.078 9.042 2.036 RESID 12 (Y): N 119.681 119.681 117.101 2.580 RESID 12 (Y): HA 4.936 4.936 4.711 0.225 RESID 12 (Y): C 176.883 176.883 176.732 0.151 RESID 12 (Y): CA 56.400 56.400 58.075 -1.675 RESID 12 (Y): CB 38.390 38.390 39.848 -1.458 RESID 12 (Y): H 8.626 8.626 7.880 0.746 RESID 13 (G): N 110.685 110.685 108.324 2.361 RESID 13 (G): C 176.800 176.800 175.409 1.391 RESID 13 (G): CA 46.048 46.048 45.288 0.760 RESID 13 (G): H 8.392 8.392 8.317 0.075 RESID 14 (N): N 130.657 130.657 120.850 9.807 RESID 14 (N): HA 4.432 4.432 4.493 -0.061 RESID 14 (N): C 178.769 178.769 177.364 1.405 RESID 14 (N): CA 58.504 58.504 56.109 2.395 RESID 14 (N): CB 38.367 38.367 38.132 0.235 RESID 14 (N): H 11.051 11.051 8.578 2.473 RESID 15 (S): N 119.853 119.853 115.426 4.427 RESID 15 (S): HA 3.833 3.833 4.208 -0.375 RESID 15 (S): C 175.973 175.973 176.104 -0.131 RESID 15 (S): CA 62.590 62.590 60.642 1.948 RESID 15 (S): CB 63.883 63.883 62.979 0.904 RESID 15 (S): H 11.191 11.191 8.025 3.166 RESID 16 (L): N 119.295 119.295 124.151 -4.856 RESID 16 (L): HA 4.018 4.018 4.103 -0.085 RESID 16 (L): C 176.898 176.898 177.966 -1.068 RESID 16 (L): CA 57.352 57.352 57.381 -0.029 RESID 16 (L): CB 41.722 41.722 41.789 -0.067 RESID 16 (L): H 6.422 6.422 7.594 -1.172 RESID 17 (L): N 122.509 122.509 119.772 2.737 RESID 17 (L): HA 4.232 4.232 4.008 0.224 RESID 17 (L): C 179.688 179.688 178.741 0.947 RESID 17 (L): CA 58.723 58.723 57.757 0.966 RESID 17 (L): CB 40.829 40.829 41.883 -1.054 RESID 17 (L): H 7.549 7.549 8.276 -0.727 RESID 18 (V): N 118.755 118.755 118.293 0.462 RESID 18 (V): HA 3.289 3.289 3.670 -0.381 RESID 18 (V): C 178.607 178.607 178.069 0.538 RESID 18 (V): CA 67.060 67.060 65.757 1.303 RESID 18 (V): CB 31.220 31.220 30.719 0.501 RESID 18 (V): H 7.888 7.888 7.572 0.316 RESID 19 (A): N 123.221 123.221 122.468 0.753 RESID 19 (A): HA 3.788 3.788 3.936 -0.148 RESID 19 (A): C 178.395 178.395 179.575 -1.180 RESID 19 (A): CA 55.590 55.590 55.466 0.124 RESID 19 (A): CB 20.480 20.480 18.107 2.373 RESID 19 (A): H 8.225 8.225 8.021 0.204 RESID 20 (E): N 119.581 119.581 118.819 0.762 RESID 20 (E): HA 4.033 4.033 3.908 0.125 RESID 20 (E): C 181.070 181.070 179.301 1.769 RESID 20 (E): CA 59.740 59.740 59.671 0.069 RESID 20 (E): CB 29.030 29.030 29.447 -0.417 RESID 21 (E): N 122.380 122.380 119.156 3.224 RESID 21 (E): HA 4.032 4.032 4.037 -0.005 RESID 21 (E): C 179.510 179.510 178.831 0.679 RESID 21 (E): CA 59.445 59.445 59.168 0.277 RESID 21 (E): CB 29.231 29.231 29.317 -0.086 RESID 22 (A): N 122.395 122.395 122.532 -0.137 RESID 22 (A): HA 4.059 4.059 4.017 0.042 RESID 22 (A): C 178.942 178.942 179.282 -0.340 RESID 22 (A): CA 54.750 54.750 55.619 -0.869 RESID 22 (A): CB 18.000 18.000 18.132 -0.132 RESID 22 (A): H 8.434 8.434 8.302 0.132 RESID 23 (E): N 120.013 120.013 118.967 1.046 RESID 23 (E): HA 3.426 3.426 3.937 -0.511 RESID 23 (E): C 178.413 178.413 178.710 -0.297 RESID 23 (E): CA 60.410 60.410 59.512 0.898 RESID 23 (E): CB 28.910 28.910 29.612 -0.702 RESID 24 (A): N 122.821 122.821 122.563 0.258 RESID 24 (A): HA 4.058 4.058 4.076 -0.018 RESID 24 (A): C 181.090 181.090 179.862 1.228 RESID 24 (A): CA 55.550 55.550 55.231 0.319 RESID 24 (A): CB 18.070 18.070 18.270 -0.200 RESID 24 (A): H 7.451 7.451 7.877 -0.426 RESID 25 (I): N 121.721 121.721 119.037 2.684 RESID 25 (I): HA 3.684 3.684 3.640 0.044 RESID 25 (I): C 178.484 178.484 178.243 0.241 RESID 25 (I): CA 65.173 65.173 65.905 -0.732 RESID 25 (I): CB 39.134 39.134 38.010 1.124 RESID 25 (I): H 7.683 7.683 8.266 -0.583 RESID 26 (L): N 120.008 120.008 120.879 -0.871 RESID 26 (L): HA 4.175 4.175 4.148 0.027 RESID 26 (L): C 179.957 179.957 179.462 0.495 RESID 26 (L): CA 58.030 58.030 58.358 -0.328 RESID 26 (L): CB 41.210 41.210 41.804 -0.594 RESID 26 (L): H 8.626 8.626 8.257 0.369 RESID 27 (T): N 118.391 118.391 115.564 2.827 RESID 27 (T): HA 4.545 4.545 4.182 0.363 RESID 27 (T): C 179.074 179.074 176.557 2.517 RESID 27 (T): CA 65.946 65.946 66.528 -0.582 RESID 27 (T): CB 68.620 68.620 68.568 0.052 RESID 27 (T): H 8.782 8.782 8.115 0.667 RESID 28 (A): N 126.965 126.965 122.224 4.741 RESID 28 (A): HA 4.212 4.212 4.137 0.075 RESID 28 (A): C 179.423 179.423 178.980 0.443 RESID 28 (A): CA 54.860 54.860 54.396 0.464 RESID 28 (A): CB 17.650 17.650 18.295 -0.645 RESID 28 (A): H 7.787 7.787 8.060 -0.273 RESID 29 (Q): N 116.223 116.223 117.723 -1.500 RESID 29 (Q): HA 4.132 4.132 4.095 0.037 RESID 29 (Q): C 176.526 176.526 177.004 -0.478 RESID 29 (Q): CA 56.660 56.660 56.963 -0.303 RESID 29 (Q): CB 29.336 29.336 29.614 -0.278 RESID 29 (Q): H 7.359 7.359 8.117 -0.758 RESID 30 (G): N 106.607 106.607 104.359 2.248 RESID 30 (G): C 174.813 174.813 174.601 0.212 RESID 30 (G): CA 44.470 44.470 44.562 -0.092 RESID 30 (G): H 7.900 7.900 7.690 0.210 RESID 31 (H): N 120.071 120.071 120.385 -0.314 RESID 31 (H): HA 4.835 4.835 4.593 0.242 RESID 31 (H): C 174.690 174.690 173.964 0.726 RESID 31 (H): CA 55.940 55.940 56.663 -0.723 RESID 31 (H): CB 32.220 32.220 30.890 1.330 RESID 31 (H): H 7.556 7.556 7.975 -0.419 RESID 32 (K): N 122.416 122.416 119.574 2.842 RESID 32 (K): HA 4.729 4.729 4.718 0.011 RESID 32 (K): C 174.518 174.518 174.562 -0.044 RESID 32 (K): CA 54.906 54.906 55.000 -0.094 RESID 32 (K): CB 32.927 32.927 34.955 -2.028 RESID 33 (A): N 130.747 130.747 126.016 4.731 RESID 33 (A): HA 5.841 5.841 5.510 0.331 RESID 33 (A): C 175.582 175.582 175.872 -0.290 RESID 33 (A): CA 50.024 50.024 51.023 -0.999 RESID 33 (A): CB 22.439 22.439 22.421 0.018 RESID 33 (A): H 8.813 8.813 8.392 0.421 RESID 34 (T): N 117.711 117.711 116.078 1.633 RESID 34 (T): HA 4.360 4.360 4.606 -0.246 RESID 34 (T): C 171.283 171.283 173.119 -1.836 RESID 34 (T): CA 61.832 61.832 61.939 -0.107 RESID 34 (T): CB 71.968 71.968 70.696 1.272 RESID 34 (T): H 7.793 7.793 8.309 -0.516 RESID 35 (V): N 127.185 127.185 126.637 0.548 RESID 35 (V): HA 4.159 4.159 4.126 0.033 RESID 35 (V): C 174.646 174.646 175.304 -0.658 RESID 35 (V): CA 62.061 62.061 62.732 -0.671 RESID 35 (V): CB 32.673 32.673 32.369 0.304 RESID 35 (V): H 8.468 8.468 8.749 -0.281 RESID 36 (F): N 128.203 128.203 125.861 2.342 RESID 36 (F): HA 4.551 4.551 4.850 -0.299 RESID 36 (F): C 174.274 174.274 175.298 -1.024 RESID 36 (F): CA 57.868 57.868 56.774 1.094 RESID 36 (F): CB 40.423 40.423 40.093 0.330 RESID 36 (F): H 9.135 9.135 8.995 0.140 RESID 37 (E): N 124.111 124.111 121.963 2.148 RESID 37 (E): HA 4.450 4.450 4.121 0.329 RESID 37 (E): C 176.015 176.015 175.912 0.103 RESID 37 (E): CA 55.617 55.617 57.984 -2.367 RESID 37 (E): CB 31.744 31.744 30.102 1.643 RESID 38 (D): N 121.124 121.124 119.624 1.500 RESID 38 (D): HA 4.897 4.897 5.183 -0.286 RESID 38 (D): C 174.013 174.013 174.184 -0.171 RESID 38 (D): CA 54.494 54.494 50.837 3.657 RESID 38 (D): CB 40.735 40.735 41.409 -0.674 RESID 39 (P): HA 4.646 4.646 4.845 -0.199 RESID 39 (P): C 176.323 176.323 176.230 0.093 RESID 39 (P): CA 63.233 63.233 63.003 0.230 RESID 39 (P): CB 34.473 34.473 33.949 0.524 RESID 40 (E): N 119.725 119.725 117.139 2.586 RESID 40 (E): HA 4.719 4.719 4.711 0.008 RESID 40 (E): C 177.896 177.896 177.669 0.227 RESID 40 (E): CA 53.830 53.830 54.357 -0.527 RESID 40 (E): CB 33.505 33.505 33.343 0.162 RESID 41 (L): N 124.500 124.500 123.617 0.883 RESID 41 (L): HA 3.899 3.899 3.917 -0.018 RESID 41 (L): C 178.785 178.785 177.645 1.140 RESID 41 (L): CA 58.544 58.544 59.117 -0.573 RESID 41 (L): CB 41.674 41.674 42.148 -0.473 RESID 41 (L): H 9.202 9.202 8.887 0.315 RESID 42 (S): N 111.207 111.207 112.454 -1.247 RESID 42 (S): HA 4.013 4.013 4.172 -0.159 RESID 42 (S): C 176.393 176.393 175.434 0.959 RESID 42 (S): CA 61.564 61.564 61.070 0.494 RESID 42 (S): CB 60.532 60.532 62.296 -1.764 RESID 42 (S): H 8.412 8.412 8.232 0.180 RESID 43 (D): N 120.569 120.569 120.713 -0.144 RESID 43 (D): HA 4.460 4.460 4.525 -0.065 RESID 43 (D): C 176.219 176.219 176.607 -0.388 RESID 43 (D): CA 56.920 56.920 56.264 0.656 RESID 43 (D): CB 42.830 42.830 40.640 2.190 RESID 44 (W): N 119.197 119.197 121.278 -2.081 RESID 44 (W): HA 4.215 4.215 4.495 -0.280 RESID 44 (W): C 177.212 177.212 178.123 -0.911 RESID 44 (W): CA 59.458 59.458 58.420 1.038 RESID 44 (W): CB 30.394 30.394 30.485 -0.091 RESID 44 (W): H 7.441 7.441 7.596 -0.155 RESID 45 (L): N 115.001 115.001 122.172 -7.171 RESID 45 (L): HA 4.175 4.175 4.080 0.095 RESID 45 (L): C 176.359 176.359 176.166 0.193 RESID 45 (L): CA 59.501 59.501 60.225 -0.724 RESID 45 (L): CB 39.363 39.363 39.801 -0.438 RESID 45 (L): H 7.590 7.590 8.551 -0.961 RESID 46 (P): HA 4.373 4.373 4.261 0.112 RESID 46 (P): C 176.821 176.821 178.438 -1.617 RESID 46 (P): CA 65.173 65.173 64.917 0.256 RESID 46 (P): CB 31.628 31.628 31.096 0.532 RESID 47 (Y): N 114.318 114.318 118.434 -4.116 RESID 47 (Y): HA 4.147 4.147 4.452 -0.305 RESID 47 (Y): C 175.807 175.807 177.731 -1.924 RESID 47 (Y): CA 59.193 59.193 58.912 0.281 RESID 47 (Y): CB 38.091 38.091 37.266 0.825 RESID 47 (Y): H 8.276 8.276 8.088 0.188 RESID 48 (Q): N 117.482 117.482 119.607 -2.125 RESID 48 (Q): HA 3.875 3.875 3.920 -0.045 RESID 48 (Q): C 174.396 174.396 177.061 -2.665 RESID 48 (Q): CA 60.000 60.000 59.109 0.891 RESID 48 (Q): CB 30.961 30.961 28.382 2.579 RESID 48 (Q): H 7.313 7.313 7.648 -0.335 RESID 49 (D): N 115.298 115.298 116.721 -1.423 RESID 49 (D): HA 4.703 4.703 4.468 0.235 RESID 49 (D): C 176.365 176.365 176.370 -0.005 RESID 49 (D): CA 51.804 51.804 55.144 -3.340 RESID 49 (D): CB 40.204 40.204 41.172 -0.968 RESID 50 (K): N 124.506 124.506 117.679 6.827 RESID 50 (K): HA 4.593 4.593 4.452 0.141 RESID 50 (K): C 173.073 173.073 174.910 -1.837 RESID 50 (K): CA 54.603 54.603 55.366 -0.763 RESID 50 (K): CB 33.504 33.504 35.576 -2.072 RESID 51 (Y): N 119.088 119.088 114.191 4.897 RESID 51 (Y): HA 6.079 6.079 5.446 0.633 RESID 51 (Y): C 175.893 175.893 175.127 0.766 RESID 51 (Y): CA 56.407 56.407 56.648 -0.240 RESID 51 (Y): CB 42.658 42.658 42.541 0.117 RESID 51 (Y): H 7.772 7.772 7.964 -0.192 RESID 52 (V): N 112.744 112.744 113.059 -0.315 RESID 52 (V): HA 5.485 5.485 5.398 0.087 RESID 52 (V): C 173.932 173.932 173.759 0.173 RESID 52 (V): CA 58.843 58.843 59.550 -0.707 RESID 52 (V): CB 36.318 36.318 36.263 0.055 RESID 52 (V): H 8.636 8.636 8.932 -0.296 RESID 53 (L): N 124.951 124.951 120.140 4.811 RESID 53 (L): HA 4.902 4.902 5.521 -0.619 RESID 53 (L): C 175.011 175.011 174.137 0.874 RESID 53 (L): CA 52.768 52.768 53.741 -0.973 RESID 53 (L): CB 45.254 45.254 46.550 -1.296 RESID 53 (L): H 9.163 9.163 8.942 0.221 RESID 54 (V): N 128.590 128.590 123.659 4.931 RESID 54 (V): HA 4.427 4.427 4.923 -0.496 RESID 54 (V): C 173.920 173.920 174.648 -0.728 RESID 54 (V): CA 62.000 62.000 61.292 0.708 RESID 54 (V): CB 32.659 32.659 34.162 -1.503 RESID 54 (V): H 8.635 8.635 8.354 0.281 RESID 55 (V): N 128.366 128.366 128.266 0.100 RESID 55 (V): HA 5.130 5.130 4.997 0.133 RESID 55 (V): C 174.780 174.780 174.978 -0.198 RESID 55 (V): CA 59.759 59.759 61.183 -1.424 RESID 55 (V): CB 32.870 32.870 32.872 -0.002 RESID 55 (V): H 8.592 8.592 9.098 -0.506 RESID 56 (T): N 117.480 117.480 122.311 -4.831 RESID 56 (T): HA 6.170 6.170 5.320 0.850 RESID 56 (T): C 172.940 172.940 173.730 -0.790 RESID 56 (T): CA 58.470 58.470 60.644 -2.174 RESID 56 (T): CB 70.116 70.116 72.499 -2.383 RESID 56 (T): H 8.400 8.400 8.204 0.196 RESID 57 (S): N 127.922 127.922 117.904 10.018 RESID 57 (S): HA 5.474 5.474 5.367 0.107 RESID 57 (S): C 173.902 173.902 173.793 0.109 RESID 57 (S): CA 56.692 56.692 56.543 0.149 RESID 57 (S): CB 64.142 64.142 65.258 -1.116 RESID 57 (S): H 8.061 8.061 8.391 -0.330 RESID 58 (T): N 108.858 108.858 116.252 -7.394 RESID 58 (T): HA 4.441 4.441 5.243 -0.802 RESID 58 (T): C 172.910 172.910 174.293 -1.383 RESID 58 (T): CA 62.079 62.079 61.360 0.719 RESID 58 (T): CB 72.387 72.387 71.606 0.781 RESID 58 (T): H 6.312 6.312 8.291 -1.979 RESID 59 (T): N 122.985 122.985 115.775 7.210 RESID 59 (T): HA 3.349 3.349 4.485 -1.136 RESID 59 (T): C 172.660 172.660 173.842 -1.182 RESID 59 (T): CA 58.528 58.528 61.650 -3.122 RESID 59 (T): CB 69.981 69.981 71.529 -1.548 RESID 59 (T): H 8.799 8.799 8.619 0.180 RESID 60 (G): N 107.060 107.060 109.349 -2.289 RESID 60 (G): C 175.153 175.153 174.734 0.419 RESID 60 (G): CA 47.536 47.536 46.370 1.166 RESID 60 (G): H 8.141 8.141 8.556 -0.415 RESID 61 (Q): N 121.782 121.782 115.883 5.899 RESID 61 (Q): HA 4.443 4.443 3.929 0.514 RESID 61 (Q): C 175.766 175.766 175.682 0.084 RESID 61 (Q): CA 55.634 55.634 56.215 -0.581 RESID 61 (Q): CB 27.455 27.455 28.251 -0.796 RESID 61 (Q): H 8.979 8.979 8.473 0.506 RESID 62 (G): N 107.952 107.952 104.573 3.379 RESID 62 (G): C 173.048 173.048 173.649 -0.601 RESID 62 (G): CA 46.231 46.231 44.688 1.544 RESID 62 (G): H 8.212 8.212 8.313 -0.101 RESID 63 (D): N 120.902 120.902 120.718 0.184 RESID 63 (D): HA 4.626 4.626 4.805 -0.179 RESID 63 (D): C 175.914 175.914 175.594 0.320 RESID 63 (D): CA 53.562 53.562 53.847 -0.285 RESID 63 (D): CB 43.298 43.298 42.467 0.831 RESID 64 (L): N 120.919 120.919 113.937 6.982 RESID 64 (L): HA 4.270 4.270 4.871 -0.601 RESID 64 (L): C 173.858 173.858 174.681 -0.823 RESID 64 (L): CA 52.798 52.798 51.395 1.403 RESID 64 (L): CB 42.116 42.116 42.233 -0.116 RESID 64 (L): H 8.228 8.228 7.889 0.339 RESID 65 (P): HA 4.101 4.101 4.390 -0.289 RESID 65 (P): C 176.766 176.766 177.266 -0.500 RESID 65 (P): CA 62.595 62.595 62.851 -0.256 RESID 65 (P): CB 32.509 32.509 32.536 -0.027 RESID 66 (D): N 122.708 122.708 123.846 -1.138 RESID 66 (D): HA 4.163 4.163 4.385 -0.222 RESID 66 (D): C 178.411 178.411 177.505 0.906 RESID 66 (D): CA 57.800 57.800 56.404 1.396 RESID 66 (D): CB 40.476 40.476 40.936 -0.460 RESID 67 (S): N 112.123 112.123 114.183 -2.060 RESID 67 (S): HA 4.295 4.295 4.366 -0.071 RESID 67 (S): C 175.629 175.629 174.652 0.977 RESID 67 (S): CA 60.793 60.793 60.882 -0.089 RESID 67 (S): CB 64.140 64.140 63.553 0.587 RESID 67 (S): H 8.516 8.516 8.136 0.380 RESID 68 (I): N 121.520 121.520 119.895 1.625 RESID 68 (I): HA 5.116 5.116 4.406 0.710 RESID 68 (I): C 174.838 174.838 175.587 -0.749 RESID 68 (I): CA 60.748 60.748 60.791 -0.043 RESID 68 (I): CB 43.018 43.018 38.874 4.144 RESID 68 (I): H 7.964 7.964 8.005 -0.041 RESID 69 (V): N 126.643 126.643 123.593 3.050 RESID 69 (V): HA 3.690 3.690 3.805 -0.115 RESID 69 (V): C 174.622 174.622 174.996 -0.374 RESID 69 (V): CA 68.856 68.856 69.263 -0.407 RESID 69 (V): CB 29.982 29.982 29.344 0.638 RESID 69 (V): H 7.385 7.385 7.815 -0.430 RESID 70 (P): HA 4.278 4.278 4.445 -0.167 RESID 70 (P): C 180.963 180.963 177.501 3.462 RESID 70 (P): CA 66.590 66.590 65.000 1.590 RESID 70 (P): CB 30.902 30.902 31.190 -0.288 RESID 71 (L): N 119.953 119.953 120.097 -0.144 RESID 71 (L): HA 3.817 3.817 4.288 -0.471 RESID 71 (L): C 176.465 176.465 177.920 -1.455 RESID 71 (L): CA 158.320 158.320 57.203 101.117 RESID 71 (L): CB 41.354 41.354 42.420 -1.067 RESID 71 (L): H 7.927 7.927 7.761 0.166 RESID 72 (F): N 120.155 120.155 120.931 -0.776 RESID 72 (F): HA 3.179 3.179 3.784 -0.605 RESID 72 (F): C 176.121 176.121 177.141 -1.020 RESID 72 (F): CA 62.036 62.036 62.147 -0.111 RESID 72 (F): CB 39.907 39.907 39.333 0.574 RESID 72 (F): H 7.990 7.990 8.835 -0.845 RESID 73 (Q): N 116.352 116.352 117.410 -1.058 RESID 73 (Q): HA 3.539 3.539 3.887 -0.348 RESID 73 (Q): C 177.978 177.978 178.652 -0.674 RESID 73 (Q): CA 58.269 58.269 58.810 -0.541 RESID 73 (Q): CB 28.275 28.275 27.622 0.653 RESID 73 (Q): H 9.016 9.016 8.819 0.197 RESID 74 (G): N 107.774 107.774 108.486 -0.712 RESID 74 (G): C 175.863 175.863 176.231 -0.368 RESID 74 (G): CA 47.371 47.371 46.596 0.774 RESID 74 (G): H 8.024 8.024 7.815 0.209 RESID 75 (I): N 124.254 124.254 122.424 1.830 RESID 75 (I): HA 3.050 3.050 3.419 -0.369 RESID 75 (I): C 178.632 178.632 177.188 1.444 RESID 75 (I): CA 65.480 65.480 65.012 0.468 RESID 75 (I): CB 38.040 38.040 37.378 0.662 RESID 75 (I): H 8.212 8.212 8.034 0.178 RESID 76 (K): N 119.953 119.953 119.776 0.177 RESID 76 (K): HA 3.304 3.304 3.668 -0.364 RESID 76 (K): C 177.897 177.897 178.503 -0.606 RESID 76 (K): CA 59.880 59.880 59.717 0.163 RESID 76 (K): CB 32.340 32.340 32.017 0.323 RESID 77 (D): N 115.846 115.846 116.942 -1.096 RESID 77 (D): HA 4.485 4.485 4.507 -0.022 RESID 77 (D): C 178.849 178.849 177.998 0.851 RESID 77 (D): CA 56.370 56.370 56.158 0.212 RESID 77 (D): CB 41.310 41.310 41.279 0.031 RESID 78 (S): N 113.177 113.177 113.743 -0.566 RESID 78 (S): HA 4.743 4.743 4.566 0.177 RESID 78 (S): C 174.649 174.649 174.242 0.407 RESID 78 (S): CA 64.730 64.730 58.872 5.858 RESID 78 (S): CB 60.090 60.090 64.426 -4.336 RESID 78 (S): H 8.277 8.277 8.245 0.032 RESID 79 (L): N 121.498 121.498 120.985 0.513 RESID 79 (L): HA 4.834 4.834 4.487 0.347 RESID 79 (L): C 176.270 176.270 178.387 -2.117 RESID 79 (L): CA 54.140 54.140 55.503 -1.363 RESID 79 (L): CB 39.170 39.170 42.793 -3.623 RESID 79 (L): H 7.010 7.010 7.536 -0.526 RESID 80 (G): N 109.713 109.713 107.888 1.825 RESID 80 (G): C 173.710 173.710 173.849 -0.139 RESID 80 (G): CA 46.360 46.360 46.820 -0.460 RESID 80 (G): H 7.500 7.500 8.076 -0.576 RESID 81 (F): N 122.163 122.163 120.333 1.830 RESID 81 (F): HA 5.052 5.052 4.642 0.410 RESID 81 (F): C 174.406 174.406 172.658 1.748 RESID 81 (F): CA 57.290 57.290 57.615 -0.326 RESID 81 (F): CB 40.680 40.680 41.374 -0.694 RESID 81 (F): H 8.005 8.005 7.761 0.244 RESID 82 (Q): N 126.999 126.999 122.490 4.509 RESID 82 (Q): HA 4.886 4.886 4.702 0.184 RESID 82 (Q): C 172.761 172.761 174.128 -1.367 RESID 82 (Q): CA 54.270 54.270 53.462 0.808 RESID 82 (Q): CB 32.570 32.570 30.557 2.013 RESID 82 (Q): H 9.563 9.563 8.428 1.135 RESID 83 (P): HA 4.374 4.374 4.408 -0.034 RESID 83 (P): C 178.201 178.201 176.100 2.101 RESID 83 (P): CA 63.796 63.796 64.345 -0.549 RESID 83 (P): CB 31.883 31.883 31.498 0.385 RESID 84 (N): N 117.556 117.556 112.064 5.492 RESID 84 (N): HA 4.782 4.782 4.714 0.068 RESID 84 (N): C 173.437 173.437 173.896 -0.459 RESID 84 (N): CA 52.580 52.580 51.845 0.735 RESID 84 (N): CB 39.390 39.390 38.269 1.121 RESID 84 (N): H 8.535 8.535 7.879 0.656 RESID 85 (L): N 125.064 125.064 124.184 0.880 RESID 85 (L): HA 4.041 4.041 4.435 -0.394 RESID 85 (L): C 175.826 175.826 175.367 0.459 RESID 85 (L): CA 55.888 55.888 55.304 0.584 RESID 85 (L): CB 42.451 42.451 41.377 1.074 RESID 85 (L): H 7.241 7.241 7.476 -0.235 RESID 86 (R): N 129.319 129.319 126.239 3.080 RESID 86 (R): HA 5.776 5.776 5.376 0.400 RESID 86 (R): C 175.521 175.521 175.654 -0.133 RESID 86 (R): CA 54.547 54.547 54.903 -0.356 RESID 86 (R): CB 32.947 32.947 33.571 -0.624 RESID 87 (Y): N 118.245 118.245 119.513 -1.268 RESID 87 (Y): HA 6.749 6.749 6.088 0.661 RESID 87 (Y): C 172.904 172.904 173.813 -0.909 RESID 87 (Y): CA 55.258 55.258 56.505 -1.248 RESID 87 (Y): CB 44.978 44.978 40.998 3.980 RESID 87 (Y): H 8.870 8.870 8.185 0.685 RESID 88 (G): N 108.645 108.645 104.694 3.951 RESID 88 (G): C 172.706 172.706 171.630 1.076 RESID 88 (G): CA 43.718 43.718 44.408 -0.690 RESID 88 (G): H 8.960 8.960 8.215 0.745 RESID 89 (V): N 118.644 118.644 119.407 -0.763 RESID 89 (V): HA 5.062 5.062 4.634 0.428 RESID 89 (V): C 173.120 173.120 173.928 -0.808 RESID 89 (V): CA 60.900 60.900 61.074 -0.174 RESID 89 (V): CB 36.482 36.482 35.584 0.898 RESID 89 (V): H 7.542 7.542 8.408 -0.866 RESID 90 (I): N 125.753 125.753 125.842 -0.089 RESID 90 (I): HA 3.872 3.872 4.329 -0.457 RESID 90 (I): C 172.415 172.415 173.889 -1.474 RESID 90 (I): CA 60.913 60.913 59.354 1.559 RESID 90 (I): CB 39.908 39.908 40.243 -0.335 RESID 90 (I): H 8.791 8.791 8.819 -0.028 RESID 91 (A): N 130.575 130.575 128.937 1.638 RESID 91 (A): HA 5.085 5.085 5.580 -0.495 RESID 91 (A): C 174.101 174.101 174.842 -0.741 RESID 91 (A): CA 48.820 48.820 49.101 -0.281 RESID 91 (A): CB 22.050 22.050 23.099 -1.049 RESID 91 (A): H 9.323 9.323 8.981 0.342 RESID 92 (L): N 125.621 125.621 121.942 3.679 RESID 92 (L): HA 4.746 4.746 5.212 -0.466 RESID 92 (L): C 178.320 178.320 175.305 3.015 RESID 92 (L): CA 56.910 56.910 53.611 3.299 RESID 92 (L): CB 43.450 43.450 45.772 -2.322 RESID 92 (L): H 8.038 8.038 8.015 0.023 RESID 93 (G): N 112.841 112.841 110.640 2.201 RESID 93 (G): C 174.247 174.247 171.474 2.773 RESID 93 (G): CA 46.810 46.810 46.291 0.519 RESID 93 (G): H 8.693 8.693 8.548 0.145 RESID 94 (D): N 123.084 123.084 121.264 1.820 RESID 94 (D): HA 5.598 5.598 5.569 0.029 RESID 94 (D): C 176.405 176.405 177.288 -0.883 RESID 94 (D): CA 54.740 54.740 52.584 2.156 RESID 94 (D): CB 43.760 43.760 42.674 1.086 RESID 95 (S): N 126.113 126.113 121.308 4.805 RESID 95 (S): HA 3.913 3.913 3.939 -0.026 RESID 95 (S): C 175.379 175.379 175.223 0.156 RESID 95 (S): CA 60.450 60.450 60.705 -0.255 RESID 95 (S): CB 61.450 61.450 62.668 -1.218 RESID 95 (S): H 9.350 9.350 9.411 -0.061 RESID 96 (S): N 120.350 120.350 117.067 3.283 RESID 96 (S): HA 4.095 4.095 4.040 0.055 RESID 96 (S): C 174.154 174.154 173.922 0.232 RESID 96 (S): CA 60.532 60.532 60.530 0.002 RESID 96 (S): CB 62.714 62.714 63.064 -0.350 RESID 96 (S): H 9.232 9.232 8.234 0.998 RESID 97 (Y): N 121.261 121.261 118.535 2.726 RESID 97 (Y): HA 4.317 4.317 4.701 -0.384 RESID 97 (Y): C 175.741 175.741 176.764 -1.023 RESID 97 (Y): CA 57.308 57.308 56.842 0.466 RESID 97 (Y): CB 38.578 38.578 40.281 -1.703 RESID 97 (Y): H 7.867 7.867 7.523 0.344 RESID 98 (V): N 119.295 119.295 121.301 -2.006 RESID 98 (V): HA 3.880 3.880 3.843 0.037 RESID 98 (V): C 177.551 177.551 176.339 1.212 RESID 98 (V): CA 65.000 65.000 64.944 0.056 RESID 98 (V): CB 31.975 31.975 31.844 0.131 RESID 98 (V): H 8.287 8.287 8.784 -0.497 RESID 99 (N): N 118.985 118.985 117.165 1.820 RESID 99 (N): HA 5.057 5.057 4.713 0.344 RESID 99 (N): C 177.463 177.463 176.364 1.099 RESID 99 (N): CA 52.526 52.526 53.155 -0.629 RESID 99 (N): CB 37.406 37.406 38.940 -1.534 RESID 99 (N): H 8.312 8.312 7.706 0.606 RESID 100 (F): N 127.036 127.036 121.967 5.069 RESID 100 (F): HA 5.103 5.103 4.061 1.042 RESID 100 (F): C 175.806 175.806 175.261 0.545 RESID 100 (F): CA 57.180 57.180 60.297 -3.117 RESID 100 (F): CB 39.179 39.179 37.765 1.414 RESID 100 (F): H 8.144 8.144 8.516 -0.372 RESID 101 (C): N 120.536 120.536 119.405 1.131 RESID 101 (C): HA 3.505 3.505 4.098 -0.593 RESID 101 (C): C 175.061 175.061 175.774 -0.713 RESID 101 (C): CA 63.460 63.460 59.526 3.934 RESID 101 (C): CB 25.123 25.123 25.806 -0.683 RESID 101 (C): H 9.459 9.459 7.837 1.622 RESID 102 (N): N 115.763 115.763 121.171 -5.408 RESID 102 (N): HA 4.222 4.222 4.367 -0.145 RESID 102 (N): C 177.024 177.024 176.781 0.243 RESID 102 (N): CA 56.919 56.919 56.731 0.188 RESID 102 (N): CB 39.207 39.207 38.244 0.963 RESID 102 (N): H 7.188 7.188 8.158 -0.970 RESID 103 (G): N 109.259 109.259 106.029 3.230 RESID 103 (G): C 174.936 174.936 175.895 -0.959 RESID 103 (G): CA 46.868 46.868 46.857 0.011 RESID 103 (G): H 9.310 9.310 8.170 1.140 RESID 104 (G): N 107.133 107.133 109.760 -2.627 RESID 104 (G): C 174.918 174.918 176.071 -1.153 RESID 104 (G): CA 47.125 47.125 46.274 0.851 RESID 104 (G): H 6.864 6.864 7.766 -0.902 RESID 105 (K): N 120.477 120.477 122.879 -2.402 RESID 105 (K): HA 3.909 3.909 3.994 -0.085 RESID 105 (K): C 179.483 179.483 179.200 0.283 RESID 105 (K): CA 60.559 60.559 59.733 0.825 RESID 105 (K): CB 32.086 32.086 32.239 -0.153 RESID 106 (Q): N 119.776 119.776 118.588 1.188 RESID 106 (Q): HA 4.176 4.176 4.042 0.134 RESID 106 (Q): C 179.395 179.395 178.202 1.193 RESID 106 (Q): CA 59.116 59.116 59.248 -0.132 RESID 106 (Q): CB 29.337 29.337 28.602 0.735 RESID 106 (Q): H 8.516 8.516 8.494 0.022 RESID 107 (F): N 123.271 123.271 119.214 4.057 RESID 107 (F): HA 4.212 4.212 4.372 -0.160 RESID 107 (F): C 178.316 178.316 177.177 1.139 RESID 107 (F): CA 62.570 62.570 60.771 1.799 RESID 107 (F): CB 39.919 39.919 39.254 0.665 RESID 107 (F): H 7.746 7.746 7.597 0.149 RESID 108 (D): N 117.940 117.940 120.085 -2.145 RESID 108 (D): HA 4.377 4.377 4.554 -0.177 RESID 108 (D): C 177.416 177.416 178.749 -1.333 RESID 108 (D): CA 58.469 58.469 57.221 1.248 RESID 108 (D): CB 44.090 44.090 41.228 2.862 RESID 109 (A): N 118.985 118.985 123.070 -4.085 RESID 109 (A): HA 4.060 4.060 4.063 -0.003 RESID 109 (A): C 180.599 180.599 179.199 1.400 RESID 109 (A): CA 55.118 55.118 55.000 0.118 RESID 109 (A): CB 18.137 18.137 18.556 -0.419 RESID 109 (A): H 8.290 8.290 8.326 -0.036 RESID 110 (L): N 120.842 120.842 118.165 2.677 RESID 110 (L): HA 4.086 4.086 3.793 0.293 RESID 110 (L): C 177.909 177.909 177.536 0.373 RESID 110 (L): CA 57.797 57.797 57.225 0.572 RESID 110 (L): CB 41.679 41.679 41.538 0.141 RESID 110 (L): H 7.749 7.749 7.717 0.032 RESID 111 (L): N 117.658 117.658 114.711 2.947 RESID 111 (L): HA 3.713 3.713 4.162 -0.449 RESID 111 (L): C 179.924 179.924 179.077 0.847 RESID 111 (L): CA 58.212 58.212 56.258 1.954 RESID 111 (L): CB 38.962 38.962 41.967 -3.005 RESID 111 (L): H 7.737 7.737 7.393 0.344 RESID 112 (Q): N 119.073 119.073 120.241 -1.168 RESID 112 (Q): HA 4.142 4.142 4.151 -0.009 RESID 112 (Q): C 181.257 181.257 178.998 2.259 RESID 112 (Q): CA 58.985 58.985 58.749 0.236 RESID 112 (Q): CB 29.368 29.368 28.258 1.110 RESID 112 (Q): H 8.462 8.462 7.944 0.518 RESID 113 (E): N 123.470 123.470 120.046 3.424 RESID 113 (E): HA 4.193 4.193 4.152 0.041 RESID 113 (E): C 178.068 178.068 177.367 0.701 RESID 113 (E): CA 59.243 59.243 58.335 0.908 RESID 113 (E): CB 29.288 29.288 29.337 -0.049 RESID 114 (Q): N 117.862 117.862 116.650 1.212 RESID 114 (Q): HA 4.599 4.599 4.792 -0.193 RESID 114 (Q): C 174.545 174.545 174.708 -0.163 RESID 114 (Q): CA 56.487 56.487 55.004 1.483 RESID 114 (Q): CB 25.764 25.764 29.547 -3.784 RESID 114 (Q): H 7.510 7.510 7.498 0.012 RESID 115 (S): N 109.754 109.754 113.198 -3.444 RESID 115 (S): HA 4.193 4.193 4.045 0.148 RESID 115 (S): C 172.384 172.384 173.787 -1.403 RESID 115 (S): CA 60.405 60.405 58.863 1.542 RESID 115 (S): CB 61.365 61.365 62.220 -0.855 RESID 115 (S): H 7.942 7.942 8.049 -0.107 RESID 116 (A): N 121.647 121.647 123.156 -1.509 RESID 116 (A): HA 4.803 4.803 4.455 0.348 RESID 116 (A): C 176.827 176.827 177.332 -0.505 RESID 116 (A): CA 51.772 51.772 52.865 -1.093 RESID 116 (A): CB 21.370 21.370 19.739 1.631 RESID 116 (A): H 7.798 7.798 7.835 -0.037 RESID 117 (Q): N 118.679 118.679 119.893 -1.214 RESID 117 (Q): HA 4.611 4.611 4.565 0.046 RESID 117 (Q): C 173.863 173.863 175.020 -1.157 RESID 117 (Q): CA 54.672 54.672 54.514 0.158 RESID 117 (Q): CB 30.843 30.843 30.106 0.737 RESID 117 (Q): H 8.591 8.591 8.862 -0.271 RESID 118 (R): N 128.711 128.711 125.518 3.193 RESID 118 (R): HA 3.359 3.359 3.912 -0.553 RESID 118 (R): C 176.859 176.859 176.251 0.608 RESID 118 (R): CA 56.149 56.149 57.055 -0.906 RESID 118 (R): CB 30.320 30.320 30.315 0.005 RESID 119 (V): N 132.609 132.609 124.940 7.669 RESID 119 (V): HA 4.128 4.128 4.255 -0.127 RESID 119 (V): C 176.801 176.801 174.852 1.949 RESID 119 (V): CA 62.278 62.278 62.041 0.237 RESID 119 (V): CB 32.689 32.689 31.580 1.109 RESID 119 (V): H 9.568 9.568 8.768 0.800 RESID 120 (G): N 116.879 116.879 106.834 10.045 RESID 120 (G): C 172.806 172.806 172.482 0.324 RESID 120 (G): CA 44.087 44.087 45.216 -1.129 RESID 120 (G): H 8.771 8.771 7.560 1.211 RESID 121 (E): N 119.353 119.353 119.106 0.247 RESID 121 (E): HA 4.671 4.671 4.762 -0.091 RESID 121 (E): C 177.354 177.354 175.820 1.534 RESID 121 (E): CA 54.568 54.568 54.924 -0.356 RESID 121 (E): CB 31.658 31.658 32.997 -1.339 RESID 122 (M): N 123.600 123.600 123.171 0.429 RESID 122 (M): HA 4.469 4.469 4.820 -0.351 RESID 122 (M): C 175.555 175.555 175.482 0.073 RESID 122 (M): CA 56.925 56.925 56.088 0.837 RESID 122 (M): CB 34.256 34.256 33.633 0.623 RESID 122 (M): H 8.917 8.917 8.632 0.285 RESID 123 (L): N 130.351 130.351 126.814 3.537 RESID 123 (L): HA 4.348 4.348 4.535 -0.187 RESID 123 (L): C 173.492 173.492 174.547 -1.055 RESID 123 (L): CA 53.800 53.800 53.792 0.008 RESID 123 (L): CB 41.185 41.185 42.769 -1.584 RESID 123 (L): H 7.667 7.667 8.402 -0.735 RESID 124 (L): N 127.925 127.925 127.160 0.765 RESID 124 (L): HA 5.059 5.059 4.653 0.406 RESID 124 (L): C 176.395 176.395 176.308 0.087 RESID 124 (L): CA 54.190 54.190 53.334 0.856 RESID 124 (L): CB 41.240 41.240 41.836 -0.596 RESID 124 (L): H 8.385 8.385 8.463 -0.078 RESID 125 (I): N 125.353 125.353 123.834 1.519 RESID 125 (I): HA 4.168 4.168 4.192 -0.024 RESID 125 (I): C 173.620 173.620 174.859 -1.239 RESID 125 (I): CA 61.563 61.563 61.703 -0.140 RESID 125 (I): CB 39.350 39.350 39.023 0.327 RESID 125 (I): H 8.991 8.991 8.702 0.289 RESID 126 (D): N 126.912 126.912 127.759 -0.847 RESID 126 (D): HA 5.057 5.057 5.448 -0.391 RESID 126 (D): C 177.281 177.281 176.061 1.220 RESID 126 (D): CA 51.650 51.650 52.410 -0.760 RESID 126 (D): CB 42.040 42.040 43.512 -1.472 RESID 127 (A): N 131.253 131.253 130.150 1.103 RESID 127 (A): HA 4.319 4.319 4.258 0.061 RESID 127 (A): C 178.727 178.727 178.132 0.595 RESID 127 (A): CA 54.820 54.820 54.235 0.585 RESID 127 (A): CB 19.130 19.130 19.004 0.126 RESID 127 (A): H 10.021 10.021 8.731 1.290 RESID 128 (S): N 111.765 111.765 111.926 -0.161 RESID 128 (S): HA 4.208 4.208 4.366 -0.158 RESID 128 (S): C 174.873 174.873 175.243 -0.370 RESID 128 (S): CA 62.010 62.010 60.584 1.426 RESID 128 (S): CB 63.330 63.330 63.488 -0.158 RESID 128 (S): H 8.402 8.402 8.247 0.155 RESID 129 (E): N 119.983 119.983 120.362 -0.379 RESID 129 (E): HA 4.474 4.474 4.473 0.001 RESID 129 (E): C 176.030 176.030 176.038 -0.008 RESID 129 (E): CA 56.407 56.407 56.309 0.099 RESID 129 (E): CB 32.430 32.430 32.143 0.287 RESID 130 (N): N 116.806 116.806 119.063 -2.257 RESID 130 (N): HA 5.245 5.245 5.176 0.069 RESID 130 (N): C 171.685 171.685 174.202 -2.517 RESID 130 (N): CA 51.020 51.020 50.877 0.143 RESID 130 (N): CB 40.180 40.180 38.657 1.523 RESID 130 (N): H 8.440 8.440 8.556 -0.116 RESID 131 (P): HA 4.564 4.564 4.431 0.133 RESID 131 (P): C 176.382 176.382 176.788 -0.406 RESID 131 (P): CA 63.853 63.853 64.016 -0.163 RESID 131 (P): CB 32.247 32.247 32.111 0.136 RESID 132 (E): N 120.155 120.155 118.651 1.504 RESID 132 (E): HA 5.107 5.107 4.861 0.246 RESID 132 (E): C 174.629 174.629 174.815 -0.186 RESID 132 (E): CA 53.055 53.055 53.309 -0.253 RESID 132 (E): CB 29.318 29.318 30.695 -1.377 RESID 133 (P): HA 4.000 4.000 4.222 -0.222 RESID 133 (P): C 177.798 177.798 178.247 -0.449 RESID 133 (P): CA 65.684 65.684 65.103 0.581 RESID 133 (P): CB 31.833 31.833 32.039 -0.207 RESID 134 (E): N 123.048 123.048 117.842 5.206 RESID 134 (E): HA 5.300 5.300 4.121 1.179 RESID 134 (E): C 178.429 178.429 178.457 -0.028 RESID 134 (E): CA 57.494 57.494 59.136 -1.642 RESID 134 (E): CB 26.760 26.760 28.548 -1.788 RESID 135 (T): N 113.971 113.971 110.351 3.620 RESID 135 (T): HA 4.176 4.176 4.228 -0.052 RESID 135 (T): C 176.490 176.490 175.541 0.949 RESID 135 (T): CA 64.979 64.979 64.533 0.446 RESID 135 (T): CB 69.064 69.064 68.589 0.475 RESID 135 (T): H 8.025 8.025 7.963 0.062 RESID 136 (E): N 119.297 119.297 121.340 -2.043 RESID 136 (E): HA 4.600 4.600 4.566 0.034 RESID 136 (E): C 178.528 178.528 177.595 0.933 RESID 136 (E): CA 56.407 56.407 57.177 -0.770 RESID 136 (E): CB 32.221 32.221 30.687 1.534 RESID 137 (S): N 117.339 117.339 116.267 1.072 RESID 137 (S): HA 4.019 4.019 4.263 -0.244 RESID 137 (S): C 175.727 175.727 176.626 -0.899 RESID 137 (S): CA 62.337 62.337 61.132 1.205 RESID 137 (S): CB 61.527 61.527 63.439 -1.912 RESID 137 (S): H 8.905 8.905 7.708 1.197 RESID 138 (N): N 124.278 124.278 121.473 2.805 RESID 138 (N): HA 4.621 4.621 4.529 0.092 RESID 138 (N): C 175.787 175.787 175.757 0.030 RESID 138 (N): CA 57.690 57.690 58.431 -0.741 RESID 138 (N): CB 34.196 34.196 36.966 -2.770 RESID 138 (N): H 8.481 8.481 8.402 0.079 RESID 139 (P): HA 4.469 4.469 4.457 0.012 RESID 139 (P): C 180.133 180.133 178.681 1.452 RESID 139 (P): CA 65.698 65.698 65.273 0.425 RESID 139 (P): CB 30.591 30.591 31.498 -0.907 RESID 140 (W): N 120.294 120.294 121.532 -1.238 RESID 140 (W): HA 4.341 4.341 4.385 -0.044 RESID 140 (W): C 179.336 179.336 178.151 1.185 RESID 140 (W): CA 62.303 62.303 61.493 0.810 RESID 140 (W): CB 30.884 30.884 29.573 1.310 RESID 140 (W): H 7.067 7.067 7.687 -0.620 RESID 141 (V): N 123.735 123.735 117.950 5.785 RESID 141 (V): HA 3.763 3.763 3.729 0.034 RESID 141 (V): C 177.493 177.493 178.627 -1.134 RESID 141 (V): CA 66.720 66.720 66.808 -0.088 RESID 141 (V): CB 31.420 31.420 31.172 0.247 RESID 141 (V): H 9.699 9.699 8.740 0.959 RESID 142 (E): N 120.710 120.710 119.232 1.478 RESID 142 (E): HA 3.752 3.752 4.014 -0.262 RESID 142 (E): C 178.906 178.906 178.711 0.195 RESID 142 (E): CA 59.516 59.516 59.615 -0.099 RESID 142 (E): CB 29.579 29.579 29.555 0.024 RESID 143 (Q): N 115.452 115.452 120.643 -5.191 RESID 143 (Q): HA 4.333 4.333 4.083 0.250 RESID 143 (Q): C 177.691 177.691 177.243 0.448 RESID 143 (Q): CA 59.232 59.232 59.221 0.011 RESID 143 (Q): CB 28.564 28.564 29.129 -0.565 RESID 144 (W): N 127.610 127.610 122.246 5.364 RESID 144 (W): HA 3.355 3.355 4.004 -0.649 RESID 144 (W): C 178.191 178.191 178.756 -0.565 RESID 144 (W): CA 62.853 62.853 60.841 2.012 RESID 144 (W): CB 28.564 28.564 28.602 -0.038 RESID 144 (W): H 9.263 9.263 8.709 0.554 RESID 145 (G): N 129.700 129.700 104.822 24.878 RESID 145 (G): C 177.335 177.335 175.694 1.641 RESID 145 (G): CA 46.801 46.801 47.235 -0.434 RESID 145 (G): H 8.841 8.841 8.301 0.540 RESID 146 (T): N 111.360 111.360 114.832 -3.472 RESID 146 (T): HA 4.329 4.329 4.020 0.309 RESID 146 (T): C 175.550 175.550 175.440 0.110 RESID 146 (T): CA 63.380 63.380 64.363 -0.983 RESID 146 (T): CB 69.764 69.764 68.464 1.300 RESID 146 (T): H 7.543 7.543 7.493 0.050 RESID 147 (L): N 121.255 121.255 118.537 2.718 RESID 147 (L): HA 4.070 4.070 4.231 -0.161 RESID 147 (L): C 177.137 177.137 177.429 -0.292 RESID 147 (L): CA 54.603 54.603 54.649 -0.046 RESID 147 (L): CB 41.165 41.165 42.001 -0.836 RESID 147 (L): H 7.471 7.471 7.340 0.131 RESID 148 (L): N 117.751 117.751 118.376 -0.625 RESID 148 (L): HA 3.726 3.726 3.672 0.054 RESID 148 (L): C 175.594 175.594 176.629 -1.035 RESID 148 (L): CA 53.829 53.829 56.608 -2.779 RESID 148 (L): CB 39.700 39.700 41.106 -1.406 RESID 148 (L): H 6.483 6.483 7.129 -0.646 N HA C CA CB H RESID 3 (E): 2.622 -0.073 -0.432 0.948 -0.827 ----- RESID 4 (I): -4.563 0.206 0.153 2.009 4.688 -0.113 RESID 5 (G): 5.875 ----- -0.950 0.391 ----- -0.043 RESID 6 (I): 2.233 0.527 -0.096 0.104 -1.259 0.581 RESID 7 (F): 0.721 -0.362 -0.161 2.040 0.568 -0.254 RESID 8 (V): -0.138 -0.250 -0.580 2.257 -0.067 -0.993 RESID 9 (G): 2.808 ----- -1.336 0.666 ----- 0.702 RESID 10 (T): -0.669 0.408 -1.822 -0.005 1.552 -0.854 RESID 11 (M): 9.919 -0.121 1.482 0.310 -0.671 2.036 RESID 12 (Y): 2.580 0.225 0.151 -1.675 -1.458 0.746 RESID 13 (G): 2.361 ----- 1.391 0.760 ----- 0.075 RESID 14 (N): 9.807 -0.061 1.405 2.395 0.235 2.473 RESID 15 (S): 4.427 -0.375 -0.131 1.948 0.904 3.166 RESID 16 (L): -4.856 -0.085 -1.068 -0.029 -0.067 -1.172 RESID 17 (L): 2.737 0.224 0.947 0.966 -1.054 -0.727 RESID 18 (V): 0.462 -0.381 0.538 1.303 0.501 0.316 RESID 19 (A): 0.753 -0.148 -1.180 0.124 2.373 0.204 RESID 20 (E): 0.762 0.125 1.769 0.069 -0.417 ----- RESID 21 (E): 3.224 -0.005 0.679 0.277 -0.086 ----- RESID 22 (A): -0.137 0.042 -0.340 -0.869 -0.132 0.132 RESID 23 (E): 1.046 -0.511 -0.297 0.898 -0.702 ----- RESID 24 (A): 0.258 -0.018 1.228 0.319 -0.200 -0.426 RESID 25 (I): 2.684 0.044 0.241 -0.732 1.124 -0.583 RESID 26 (L): -0.871 0.027 0.495 -0.328 -0.594 0.369 RESID 27 (T): 2.827 0.363 2.517 -0.582 0.052 0.667 RESID 28 (A): 4.741 0.075 0.443 0.464 -0.645 -0.273 RESID 29 (Q): -1.500 0.037 -0.478 -0.303 -0.278 -0.758 RESID 30 (G): 2.248 ----- 0.212 -0.092 ----- 0.210 RESID 31 (H): -0.314 0.242 0.726 -0.723 1.330 -0.419 RESID 32 (K): 2.842 0.011 -0.044 -0.094 -2.028 ----- RESID 33 (A): 4.731 0.331 -0.290 -0.999 0.018 0.421 RESID 34 (T): 1.633 -0.246 -1.836 -0.107 1.272 -0.516 RESID 35 (V): 0.548 0.033 -0.658 -0.671 0.304 -0.281 RESID 36 (F): 2.342 -0.299 -1.024 1.094 0.330 0.140 RESID 37 (E): 2.148 0.329 0.103 -2.367 1.643 ----- RESID 38 (D): 1.500 -0.286 -0.171 3.657 -0.674 ----- RESID 39 (P): ----- -0.199 0.093 0.230 0.524 ----- RESID 40 (E): 2.586 0.008 0.227 -0.527 0.162 ----- RESID 41 (L): 0.883 -0.018 1.140 -0.573 -0.473 0.315 RESID 42 (S): -1.247 -0.159 0.959 0.494 -1.764 0.180 RESID 43 (D): -0.144 -0.065 -0.388 0.656 2.190 ----- RESID 44 (W): -2.081 -0.280 -0.911 1.038 -0.091 -0.155 RESID 45 (L): -7.171 0.095 0.193 -0.724 -0.438 -0.961 RESID 46 (P): ----- 0.112 -1.617 0.256 0.532 ----- RESID 47 (Y): -4.116 -0.305 -1.924 0.281 0.825 0.188 RESID 48 (Q): -2.125 -0.045 -2.665 0.891 2.579 -0.335 RESID 49 (D): -1.423 0.235 -0.005 -3.340 -0.968 ----- RESID 50 (K): 6.827 0.141 -1.837 -0.763 -2.072 ----- RESID 51 (Y): 4.897 0.633 0.766 -0.240 0.117 -0.192 RESID 52 (V): -0.315 0.087 0.173 -0.707 0.055 -0.296 RESID 53 (L): 4.811 -0.619 0.874 -0.973 -1.296 0.221 RESID 54 (V): 4.931 -0.496 -0.728 0.708 -1.503 0.281 RESID 55 (V): 0.100 0.133 -0.198 -1.424 -0.002 -0.506 RESID 56 (T): -4.831 0.850 -0.790 -2.174 -2.383 0.196 RESID 57 (S): 10.018 0.107 0.109 0.149 -1.116 -0.330 RESID 58 (T): -7.394 -0.802 -1.383 0.719 0.781 -1.979 RESID 59 (T): 7.210 -1.136 -1.182 -3.122 -1.548 0.180 RESID 60 (G): -2.289 ----- 0.419 1.166 ----- -0.415 RESID 61 (Q): 5.899 0.514 0.084 -0.581 -0.796 0.506 RESID 62 (G): 3.379 ----- -0.601 1.544 ----- -0.101 RESID 63 (D): 0.184 -0.179 0.320 -0.285 0.831 ----- RESID 64 (L): 6.982 -0.601 -0.823 1.403 -0.116 0.339 RESID 65 (P): ----- -0.289 -0.500 -0.256 -0.027 ----- RESID 66 (D): -1.138 -0.222 0.906 1.396 -0.460 ----- RESID 67 (S): -2.060 -0.071 0.977 -0.089 0.587 0.380 RESID 68 (I): 1.625 0.710 -0.749 -0.043 4.144 -0.041 RESID 69 (V): 3.050 -0.115 -0.374 -0.407 0.638 -0.430 RESID 70 (P): ----- -0.167 3.462 1.590 -0.288 ----- RESID 71 (L): -0.144 -0.471 -1.455 101.117 -1.067 0.166 RESID 72 (F): -0.776 -0.605 -1.020 -0.111 0.574 -0.845 RESID 73 (Q): -1.058 -0.348 -0.674 -0.541 0.653 0.197 RESID 74 (G): -0.712 ----- -0.368 0.774 ----- 0.209 RESID 75 (I): 1.830 -0.369 1.444 0.468 0.662 0.178 RESID 76 (K): 0.177 -0.364 -0.606 0.163 0.323 ----- RESID 77 (D): -1.096 -0.022 0.851 0.212 0.031 ----- RESID 78 (S): -0.566 0.177 0.407 5.858 -4.336 0.032 RESID 79 (L): 0.513 0.347 -2.117 -1.363 -3.623 -0.526 RESID 80 (G): 1.825 ----- -0.139 -0.460 ----- -0.576 RESID 81 (F): 1.830 0.410 1.748 -0.326 -0.694 0.244 RESID 82 (Q): 4.509 0.184 -1.367 0.808 2.013 1.135 RESID 83 (P): ----- -0.034 2.101 -0.549 0.385 ----- RESID 84 (N): 5.492 0.068 -0.459 0.735 1.121 0.656 RESID 85 (L): 0.880 -0.394 0.459 0.584 1.074 -0.235 RESID 86 (R): 3.080 0.400 -0.133 -0.356 -0.624 ----- RESID 87 (Y): -1.268 0.661 -0.909 -1.248 3.980 0.685 RESID 88 (G): 3.951 ----- 1.076 -0.690 ----- 0.745 RESID 89 (V): -0.763 0.428 -0.808 -0.174 0.898 -0.866 RESID 90 (I): -0.089 -0.457 -1.474 1.559 -0.335 -0.028 RESID 91 (A): 1.638 -0.495 -0.741 -0.281 -1.049 0.342 RESID 92 (L): 3.679 -0.466 3.015 3.299 -2.322 0.023 RESID 93 (G): 2.201 ----- 2.773 0.519 ----- 0.145 RESID 94 (D): 1.820 0.029 -0.883 2.156 1.086 ----- RESID 95 (S): 4.805 -0.026 0.156 -0.255 -1.218 -0.061 RESID 96 (S): 3.283 0.055 0.232 0.002 -0.350 0.998 RESID 97 (Y): 2.726 -0.384 -1.023 0.466 -1.703 0.344 RESID 98 (V): -2.006 0.037 1.212 0.056 0.131 -0.497 RESID 99 (N): 1.820 0.344 1.099 -0.629 -1.534 0.606 RESID 100 (F): 5.069 1.042 0.545 -3.117 1.414 -0.372 RESID 101 (C): 1.131 -0.593 -0.713 3.934 -0.683 1.622 RESID 102 (N): -5.408 -0.145 0.243 0.188 0.963 -0.970 RESID 103 (G): 3.230 ----- -0.959 0.011 ----- 1.140 RESID 104 (G): -2.627 ----- -1.153 0.851 ----- -0.902 RESID 105 (K): -2.402 -0.085 0.283 0.825 -0.153 ----- RESID 106 (Q): 1.188 0.134 1.193 -0.132 0.735 0.022 RESID 107 (F): 4.057 -0.160 1.139 1.799 0.665 0.149 RESID 108 (D): -2.145 -0.177 -1.333 1.248 2.862 ----- RESID 109 (A): -4.085 -0.003 1.400 0.118 -0.419 -0.036 RESID 110 (L): 2.677 0.293 0.373 0.572 0.141 0.032 RESID 111 (L): 2.947 -0.449 0.847 1.954 -3.005 0.344 RESID 112 (Q): -1.168 -0.009 2.259 0.236 1.110 0.518 RESID 113 (E): 3.424 0.041 0.701 0.908 -0.049 ----- RESID 114 (Q): 1.212 -0.193 -0.163 1.483 -3.784 0.012 RESID 115 (S): -3.444 0.148 -1.403 1.542 -0.855 -0.107 RESID 116 (A): -1.509 0.348 -0.505 -1.093 1.631 -0.037 RESID 117 (Q): -1.214 0.046 -1.157 0.158 0.737 -0.271 RESID 118 (R): 3.193 -0.553 0.608 -0.906 0.005 ----- RESID 119 (V): 7.669 -0.127 1.949 0.237 1.109 0.800 RESID 120 (G): 10.045 ----- 0.324 -1.129 ----- 1.211 RESID 121 (E): 0.247 -0.091 1.534 -0.356 -1.339 ----- RESID 122 (M): 0.429 -0.351 0.073 0.837 0.623 0.285 RESID 123 (L): 3.537 -0.187 -1.055 0.008 -1.584 -0.735 RESID 124 (L): 0.765 0.406 0.087 0.856 -0.596 -0.078 RESID 125 (I): 1.519 -0.024 -1.239 -0.140 0.327 0.289 RESID 126 (D): -0.847 -0.391 1.220 -0.760 -1.472 ----- RESID 127 (A): 1.103 0.061 0.595 0.585 0.126 1.290 RESID 128 (S): -0.161 -0.158 -0.370 1.426 -0.158 0.155 RESID 129 (E): -0.379 0.001 -0.008 0.099 0.287 ----- RESID 130 (N): -2.257 0.069 -2.517 0.143 1.523 -0.116 RESID 131 (P): ----- 0.133 -0.406 -0.163 0.136 ----- RESID 132 (E): 1.504 0.246 -0.186 -0.253 -1.377 ----- RESID 133 (P): ----- -0.222 -0.449 0.581 -0.207 ----- RESID 134 (E): 5.206 1.179 -0.028 -1.642 -1.788 ----- RESID 135 (T): 3.620 -0.052 0.949 0.446 0.475 0.062 RESID 136 (E): -2.043 0.034 0.933 -0.770 1.534 ----- RESID 137 (S): 1.072 -0.244 -0.899 1.205 -1.912 1.197 RESID 138 (N): 2.805 0.092 0.030 -0.741 -2.770 0.079 RESID 139 (P): ----- 0.012 1.452 0.425 -0.907 ----- RESID 140 (W): -1.238 -0.044 1.185 0.810 1.310 -0.620 RESID 141 (V): 5.785 0.034 -1.134 -0.088 0.247 0.959 RESID 142 (E): 1.478 -0.262 0.195 -0.099 0.024 ----- RESID 143 (Q): -5.191 0.250 0.448 0.011 -0.565 ----- RESID 144 (W): 5.364 -0.649 -0.565 2.012 -0.038 0.554 RESID 145 (G): 24.878 ----- 1.641 -0.434 ----- 0.540 RESID 146 (T): -3.472 0.309 0.110 -0.983 1.300 0.050 RESID 147 (L): 2.718 -0.161 -0.292 -0.046 -0.836 0.131 RESID 148 (L): -0.625 0.054 -1.035 -2.779 -1.406 -0.646 DATA CS_STAT_INFO N RMS: 4.085 ppm Count: 138 Average Difference: -1.450 +/- 3.833 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 161 Average Difference: 0.002 +/- 0.419 ppm DATA CS_STAT_INFO C RMS: 1.092 ppm Count: 147 Average Difference: -0.011 +/- 1.095 ppm DATA CS_STAT_INFO CA RMS: 8.434 ppm Count: 147 Average Difference: -0.899 +/- 8.414 ppm DATA CS_STAT_INFO CB RMS: 1.399 ppm Count: 133 Average Difference: 0.073 +/- 1.402 ppm DATA CS_STAT_INFO HN RMS: 0.719 ppm Count: 109 Average Difference: -0.105 +/- 0.714 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.257 4.257 4.928 -0.671 RESID 2 (A): C 173.331 173.331 174.679 -1.348 RESID 2 (A): CA 51.641 51.641 50.509 1.132 RESID 2 (A): CB 20.315 20.315 22.312 -1.997 RESID 3 (E): N 122.603 122.603 119.187 3.416 RESID 3 (E): HA 5.295 5.295 5.338 -0.043 RESID 3 (E): C 174.634 174.634 174.793 -0.159 RESID 3 (E): CA 55.952 55.952 55.371 0.581 RESID 3 (E): CB 31.825 31.825 32.711 -0.886 RESID 4 (I): N 121.108 121.108 122.807 -1.699 RESID 4 (I): HA 5.092 5.092 4.810 0.282 RESID 4 (I): C 175.485 175.485 175.064 0.421 RESID 4 (I): CA 59.930 59.930 59.520 0.410 RESID 4 (I): CB 43.739 43.739 41.398 2.341 RESID 4 (I): H 8.850 8.850 9.003 -0.153 RESID 5 (G): N 120.022 120.022 113.106 6.916 RESID 5 (G): C 171.252 171.252 172.278 -1.026 RESID 5 (G): CA 43.910 43.910 43.328 0.582 RESID 5 (G): H 8.366 8.366 7.557 0.809 RESID 6 (I): N 127.376 127.376 124.739 2.637 RESID 6 (I): HA 5.249 5.249 4.650 0.599 RESID 6 (I): C 173.960 173.960 174.416 -0.456 RESID 6 (I): CA 60.061 60.061 59.855 0.206 RESID 6 (I): CB 38.103 38.103 38.277 -0.174 RESID 6 (I): H 9.039 9.039 8.474 0.565 RESID 7 (F): N 127.723 127.723 126.815 0.908 RESID 7 (F): HA 4.728 4.728 4.937 -0.209 RESID 7 (F): C 174.461 174.461 174.876 -0.415 RESID 7 (F): CA 58.422 58.422 57.084 1.338 RESID 7 (F): CB 42.067 42.067 40.451 1.616 RESID 7 (F): H 8.921 8.921 8.722 0.199 RESID 8 (V): N 122.014 122.014 121.156 0.858 RESID 8 (V): HA 4.867 4.867 5.080 -0.213 RESID 8 (V): C 175.511 175.511 176.120 -0.609 RESID 8 (V): CA 62.310 62.310 60.195 2.115 RESID 8 (V): CB 34.160 34.160 34.689 -0.529 RESID 8 (V): H 7.255 7.255 8.351 -1.096 RESID 9 (G): N 117.003 117.003 114.803 2.200 RESID 9 (G): C 171.067 171.067 172.362 -1.295 RESID 9 (G): CA 44.730 44.730 44.320 0.410 RESID 9 (G): H 9.405 9.405 8.561 0.844 RESID 10 (T): N 117.936 117.936 116.997 0.939 RESID 10 (T): HA 5.116 5.116 4.639 0.477 RESID 10 (T): C 171.636 171.636 173.784 -2.148 RESID 10 (T): CA 59.660 59.660 59.546 0.114 RESID 10 (T): CB 71.876 71.876 70.597 1.280 RESID 10 (T): H 7.467 7.467 8.008 -0.541 RESID 11 (M): N 130.850 130.850 121.562 9.288 RESID 11 (M): HA 4.596 4.596 4.685 -0.089 RESID 11 (M): C 177.484 177.484 175.393 2.091 RESID 11 (M): CA 55.740 55.740 55.323 0.417 RESID 11 (M): CB 32.470 32.470 32.803 -0.333 RESID 11 (M): H 11.078 11.078 8.751 2.327 RESID 12 (Y): N 119.681 119.681 116.540 3.141 RESID 12 (Y): HA 4.936 4.936 4.662 0.274 RESID 12 (Y): C 176.883 176.883 176.745 0.138 RESID 12 (Y): CA 56.400 56.400 58.463 -2.063 RESID 12 (Y): CB 38.390 38.390 40.335 -1.945 RESID 12 (Y): H 8.626 8.626 7.898 0.728 RESID 13 (G): N 110.685 110.685 107.348 3.337 RESID 13 (G): C 176.800 176.800 175.075 1.725 RESID 13 (G): CA 46.048 46.048 45.331 0.717 RESID 13 (G): H 8.392 8.392 8.431 -0.039 RESID 14 (N): N 130.657 130.657 121.226 9.431 RESID 14 (N): HA 4.432 4.432 4.474 -0.042 RESID 14 (N): C 178.769 178.769 177.361 1.408 RESID 14 (N): CA 58.504 58.504 55.976 2.528 RESID 14 (N): CB 38.367 38.367 38.006 0.361 RESID 14 (N): H 11.051 11.051 8.490 2.561 RESID 15 (S): N 119.853 119.853 115.368 4.485 RESID 15 (S): HA 3.833 3.833 4.274 -0.441 RESID 15 (S): C 175.973 175.973 176.087 -0.114 RESID 15 (S): CA 62.590 62.590 60.689 1.901 RESID 15 (S): CB 63.883 63.883 63.062 0.821 RESID 15 (S): H 11.191 11.191 7.798 3.393 RESID 16 (L): N 119.295 119.295 125.133 -5.838 RESID 16 (L): HA 4.018 4.018 4.048 -0.030 RESID 16 (L): C 176.898 176.898 178.055 -1.157 RESID 16 (L): CA 57.352 57.352 57.573 -0.221 RESID 16 (L): CB 41.722 41.722 41.496 0.226 RESID 16 (L): H 6.422 6.422 7.809 -1.387 RESID 17 (L): N 122.509 122.509 119.484 3.025 RESID 17 (L): HA 4.232 4.232 4.014 0.218 RESID 17 (L): C 179.688 179.688 178.789 0.899 RESID 17 (L): CA 58.723 58.723 58.011 0.712 RESID 17 (L): CB 40.829 40.829 41.790 -0.961 RESID 17 (L): H 7.549 7.549 8.209 -0.660 RESID 18 (V): N 118.755 118.755 117.902 0.853 RESID 18 (V): HA 3.289 3.289 3.612 -0.323 RESID 18 (V): C 178.607 178.607 177.636 0.971 RESID 18 (V): CA 67.060 67.060 65.915 1.145 RESID 18 (V): CB 31.220 31.220 31.515 -0.295 RESID 18 (V): H 7.888 7.888 7.230 0.658 RESID 19 (A): N 123.221 123.221 122.805 0.416 RESID 19 (A): HA 3.788 3.788 3.917 -0.129 RESID 19 (A): C 178.395 178.395 179.461 -1.066 RESID 19 (A): CA 55.590 55.590 55.492 0.098 RESID 19 (A): CB 20.480 20.480 17.906 2.574 RESID 19 (A): H 8.225 8.225 7.809 0.416 RESID 20 (E): N 119.581 119.581 118.650 0.931 RESID 20 (E): HA 4.033 4.033 3.900 0.133 RESID 20 (E): C 181.070 181.070 179.323 1.747 RESID 20 (E): CA 59.740 59.740 59.643 0.097 RESID 20 (E): CB 29.030 29.030 29.418 -0.388 RESID 21 (E): N 122.380 122.380 119.254 3.126 RESID 21 (E): HA 4.032 4.032 4.058 -0.026 RESID 21 (E): C 179.510 179.510 178.919 0.591 RESID 21 (E): CA 59.445 59.445 59.228 0.216 RESID 21 (E): CB 29.231 29.231 29.437 -0.206 RESID 22 (A): N 122.395 122.395 122.443 -0.048 RESID 22 (A): HA 4.059 4.059 4.004 0.055 RESID 22 (A): C 178.942 178.942 179.287 -0.345 RESID 22 (A): CA 54.750 54.750 55.628 -0.878 RESID 22 (A): CB 18.000 18.000 18.182 -0.182 RESID 22 (A): H 8.434 8.434 8.476 -0.042 RESID 23 (E): N 120.013 120.013 118.896 1.117 RESID 23 (E): HA 3.426 3.426 3.925 -0.499 RESID 23 (E): C 178.413 178.413 178.643 -0.230 RESID 23 (E): CA 60.410 60.410 59.571 0.839 RESID 23 (E): CB 28.910 28.910 29.584 -0.674 RESID 24 (A): N 122.821 122.821 122.491 0.330 RESID 24 (A): HA 4.058 4.058 4.090 -0.032 RESID 24 (A): C 181.090 181.090 179.855 1.235 RESID 24 (A): CA 55.550 55.550 55.207 0.343 RESID 24 (A): CB 18.070 18.070 18.317 -0.247 RESID 24 (A): H 7.451 7.451 7.523 -0.072 RESID 25 (I): N 121.721 121.721 118.614 3.107 RESID 25 (I): HA 3.684 3.684 3.699 -0.015 RESID 25 (I): C 178.484 178.484 178.368 0.116 RESID 25 (I): CA 65.173 65.173 65.606 -0.433 RESID 25 (I): CB 39.134 39.134 37.979 1.155 RESID 25 (I): H 7.683 7.683 8.204 -0.521 RESID 26 (L): N 120.008 120.008 120.605 -0.597 RESID 26 (L): HA 4.175 4.175 4.230 -0.055 RESID 26 (L): C 179.957 179.957 179.279 0.678 RESID 26 (L): CA 58.030 58.030 57.917 0.113 RESID 26 (L): CB 41.210 41.210 41.908 -0.699 RESID 26 (L): H 8.626 8.626 8.433 0.193 RESID 27 (T): N 118.391 118.391 117.007 1.384 RESID 27 (T): HA 4.545 4.545 4.220 0.325 RESID 27 (T): C 179.074 179.074 177.178 1.896 RESID 27 (T): CA 65.946 65.946 66.702 -0.756 RESID 27 (T): CB 68.620 68.620 68.475 0.145 RESID 27 (T): H 8.782 8.782 8.294 0.488 RESID 28 (A): N 126.965 126.965 123.793 3.172 RESID 28 (A): HA 4.212 4.212 4.146 0.066 RESID 28 (A): C 179.423 179.423 178.963 0.460 RESID 28 (A): CA 54.860 54.860 54.644 0.216 RESID 28 (A): CB 17.650 17.650 18.076 -0.426 RESID 28 (A): H 7.787 7.787 8.406 -0.619 RESID 29 (Q): N 116.223 116.223 115.461 0.762 RESID 29 (Q): HA 4.132 4.132 4.113 0.019 RESID 29 (Q): C 176.526 176.526 176.054 0.472 RESID 29 (Q): CA 56.660 56.660 55.575 1.085 RESID 29 (Q): CB 29.336 29.336 29.078 0.258 RESID 29 (Q): H 7.359 7.359 7.530 -0.171 RESID 30 (G): N 106.607 106.607 106.148 0.459 RESID 30 (G): C 174.813 174.813 173.827 0.986 RESID 30 (G): CA 44.470 44.470 44.881 -0.411 RESID 30 (G): H 7.900 7.900 7.535 0.365 RESID 31 (H): N 120.071 120.071 118.465 1.606 RESID 31 (H): HA 4.835 4.835 5.071 -0.236 RESID 31 (H): C 174.690 174.690 173.921 0.769 RESID 31 (H): CA 55.940 55.940 53.768 2.172 RESID 31 (H): CB 32.220 32.220 32.245 -0.025 RESID 31 (H): H 7.556 7.556 8.177 -0.621 RESID 32 (K): N 122.416 122.416 122.204 0.212 RESID 32 (K): HA 4.729 4.729 4.396 0.333 RESID 32 (K): C 174.518 174.518 174.787 -0.269 RESID 32 (K): CA 54.906 54.906 56.646 -1.740 RESID 32 (K): CB 32.927 32.927 33.462 -0.534 RESID 33 (A): N 130.747 130.747 127.511 3.236 RESID 33 (A): HA 5.841 5.841 5.600 0.241 RESID 33 (A): C 175.582 175.582 176.096 -0.514 RESID 33 (A): CA 50.024 50.024 50.785 -0.761 RESID 33 (A): CB 22.439 22.439 22.663 -0.224 RESID 33 (A): H 8.813 8.813 8.413 0.400 RESID 34 (T): N 117.711 117.711 116.750 0.961 RESID 34 (T): HA 4.360 4.360 4.577 -0.217 RESID 34 (T): C 171.283 171.283 173.082 -1.799 RESID 34 (T): CA 61.832 61.832 61.896 -0.064 RESID 34 (T): CB 71.968 71.968 70.639 1.329 RESID 34 (T): H 7.793 7.793 8.217 -0.424 RESID 35 (V): N 127.185 127.185 126.653 0.532 RESID 35 (V): HA 4.159 4.159 4.186 -0.027 RESID 35 (V): C 174.646 174.646 175.422 -0.776 RESID 35 (V): CA 62.061 62.061 62.707 -0.646 RESID 35 (V): CB 32.673 32.673 32.338 0.335 RESID 35 (V): H 8.468 8.468 8.706 -0.238 RESID 36 (F): N 128.203 128.203 126.226 1.977 RESID 36 (F): HA 4.551 4.551 4.863 -0.312 RESID 36 (F): C 174.274 174.274 175.335 -1.061 RESID 36 (F): CA 57.868 57.868 56.773 1.095 RESID 36 (F): CB 40.423 40.423 39.670 0.753 RESID 36 (F): H 9.135 9.135 8.901 0.234 RESID 37 (E): N 124.111 124.111 121.792 2.319 RESID 37 (E): HA 4.450 4.450 4.078 0.372 RESID 37 (E): C 176.015 176.015 175.983 0.032 RESID 37 (E): CA 55.617 55.617 58.209 -2.592 RESID 37 (E): CB 31.744 31.744 30.077 1.667 RESID 38 (D): N 121.124 121.124 119.434 1.690 RESID 38 (D): HA 4.897 4.897 5.038 -0.141 RESID 38 (D): C 174.013 174.013 174.214 -0.201 RESID 38 (D): CA 54.494 54.494 50.680 3.814 RESID 38 (D): CB 40.735 40.735 41.206 -0.471 RESID 39 (P): HA 4.646 4.646 4.809 -0.163 RESID 39 (P): C 176.323 176.323 175.767 0.556 RESID 39 (P): CA 63.233 63.233 63.336 -0.103 RESID 39 (P): CB 34.473 34.473 33.763 0.710 RESID 40 (E): N 119.725 119.725 119.729 -0.004 RESID 40 (E): HA 4.719 4.719 4.566 0.153 RESID 40 (E): C 177.896 177.896 177.788 0.108 RESID 40 (E): CA 53.830 53.830 54.393 -0.563 RESID 40 (E): CB 33.505 33.505 33.191 0.314 RESID 41 (L): N 124.500 124.500 124.747 -0.247 RESID 41 (L): HA 3.899 3.899 4.067 -0.168 RESID 41 (L): C 178.785 178.785 178.263 0.522 RESID 41 (L): CA 58.544 58.544 57.946 0.598 RESID 41 (L): CB 41.674 41.674 41.871 -0.197 RESID 41 (L): H 9.202 9.202 8.976 0.226 RESID 42 (S): N 111.207 111.207 115.215 -4.008 RESID 42 (S): HA 4.013 4.013 4.196 -0.183 RESID 42 (S): C 176.393 176.393 175.839 0.554 RESID 42 (S): CA 61.564 61.564 61.442 0.122 RESID 42 (S): CB 60.532 60.532 62.865 -2.333 RESID 42 (S): H 8.412 8.412 8.913 -0.501 RESID 43 (D): N 120.569 120.569 120.713 -0.144 RESID 43 (D): HA 4.460 4.460 4.579 -0.119 RESID 43 (D): C 176.219 176.219 176.881 -0.662 RESID 43 (D): CA 56.920 56.920 56.129 0.791 RESID 43 (D): CB 42.830 42.830 40.521 2.309 RESID 44 (W): N 119.197 119.197 121.628 -2.431 RESID 44 (W): HA 4.215 4.215 4.462 -0.247 RESID 44 (W): C 177.212 177.212 178.239 -1.027 RESID 44 (W): CA 59.458 59.458 58.850 0.608 RESID 44 (W): CB 30.394 30.394 30.044 0.350 RESID 44 (W): H 7.441 7.441 7.475 -0.034 RESID 45 (L): N 115.001 115.001 121.989 -6.988 RESID 45 (L): HA 4.175 4.175 4.155 0.020 RESID 45 (L): C 176.359 176.359 176.121 0.238 RESID 45 (L): CA 59.501 59.501 59.737 -0.236 RESID 45 (L): CB 39.363 39.363 39.686 -0.323 RESID 45 (L): H 7.590 7.590 8.522 -0.932 RESID 46 (P): HA 4.373 4.373 4.277 0.096 RESID 46 (P): C 176.821 176.821 178.474 -1.653 RESID 46 (P): CA 65.173 65.173 65.136 0.036 RESID 46 (P): CB 31.628 31.628 31.342 0.286 RESID 47 (Y): N 114.318 114.318 119.401 -5.083 RESID 47 (Y): HA 4.147 4.147 4.353 -0.206 RESID 47 (Y): C 175.807 175.807 178.012 -2.205 RESID 47 (Y): CA 59.193 59.193 59.909 -0.716 RESID 47 (Y): CB 38.091 38.091 37.660 0.431 RESID 47 (Y): H 8.276 8.276 7.781 0.495 RESID 48 (Q): N 117.482 117.482 120.102 -2.620 RESID 48 (Q): HA 3.875 3.875 3.850 0.025 RESID 48 (Q): C 174.396 174.396 176.989 -2.593 RESID 48 (Q): CA 60.000 60.000 58.923 1.077 RESID 48 (Q): CB 30.961 30.961 27.910 3.051 RESID 48 (Q): H 7.313 7.313 7.786 -0.473 RESID 49 (D): N 115.298 115.298 118.208 -2.910 RESID 49 (D): HA 4.703 4.703 4.475 0.228 RESID 49 (D): C 176.365 176.365 176.211 0.154 RESID 49 (D): CA 51.804 51.804 55.159 -3.355 RESID 49 (D): CB 40.204 40.204 41.042 -0.838 RESID 50 (K): N 124.506 124.506 117.092 7.414 RESID 50 (K): HA 4.593 4.593 4.252 0.342 RESID 50 (K): C 173.073 173.073 175.257 -2.184 RESID 50 (K): CA 54.603 54.603 55.944 -1.341 RESID 50 (K): CB 33.504 33.504 34.894 -1.390 RESID 51 (Y): N 119.088 119.088 115.239 3.849 RESID 51 (Y): HA 6.079 6.079 5.633 0.446 RESID 51 (Y): C 175.893 175.893 175.465 0.428 RESID 51 (Y): CA 56.407 56.407 56.847 -0.440 RESID 51 (Y): CB 42.658 42.658 43.029 -0.371 RESID 51 (Y): H 7.772 7.772 7.909 -0.137 RESID 52 (V): N 112.744 112.744 113.587 -0.843 RESID 52 (V): HA 5.485 5.485 5.123 0.362 RESID 52 (V): C 173.932 173.932 173.591 0.341 RESID 52 (V): CA 58.843 58.843 59.916 -1.073 RESID 52 (V): CB 36.318 36.318 36.082 0.236 RESID 52 (V): H 8.636 8.636 8.600 0.036 RESID 53 (L): N 124.951 124.951 119.947 5.004 RESID 53 (L): HA 4.902 4.902 5.495 -0.593 RESID 53 (L): C 175.011 175.011 174.204 0.807 RESID 53 (L): CA 52.768 52.768 54.663 -1.895 RESID 53 (L): CB 45.254 45.254 46.514 -1.260 RESID 53 (L): H 9.163 9.163 8.751 0.412 RESID 54 (V): N 128.590 128.590 121.982 6.608 RESID 54 (V): HA 4.427 4.427 5.007 -0.580 RESID 54 (V): C 173.920 173.920 174.276 -0.356 RESID 54 (V): CA 62.000 62.000 60.472 1.528 RESID 54 (V): CB 32.659 32.659 35.203 -2.544 RESID 54 (V): H 8.635 8.635 8.404 0.231 RESID 55 (V): N 128.366 128.366 126.852 1.514 RESID 55 (V): HA 5.130 5.130 4.795 0.335 RESID 55 (V): C 174.780 174.780 174.778 0.002 RESID 55 (V): CA 59.759 59.759 60.710 -0.951 RESID 55 (V): CB 32.870 32.870 32.208 0.662 RESID 55 (V): H 8.592 8.592 9.062 -0.470 RESID 56 (T): N 117.480 117.480 123.308 -5.828 RESID 56 (T): HA 6.170 6.170 5.018 1.152 RESID 56 (T): C 172.940 172.940 173.988 -1.048 RESID 56 (T): CA 58.470 58.470 61.309 -2.840 RESID 56 (T): CB 70.116 70.116 72.165 -2.049 RESID 56 (T): H 8.400 8.400 8.681 -0.281 RESID 57 (S): N 127.922 127.922 120.989 6.933 RESID 57 (S): HA 5.474 5.474 5.151 0.323 RESID 57 (S): C 173.902 173.902 173.944 -0.042 RESID 57 (S): CA 56.692 56.692 57.761 -1.069 RESID 57 (S): CB 64.142 64.142 64.586 -0.444 RESID 57 (S): H 8.061 8.061 9.140 -1.079 RESID 58 (T): N 108.858 108.858 115.389 -6.531 RESID 58 (T): HA 4.441 4.441 5.123 -0.682 RESID 58 (T): C 172.910 172.910 173.772 -0.862 RESID 58 (T): CA 62.079 62.079 61.375 0.704 RESID 58 (T): CB 72.387 72.387 71.321 1.066 RESID 58 (T): H 6.312 6.312 8.034 -1.722 RESID 59 (T): N 122.985 122.985 116.929 6.056 RESID 59 (T): HA 3.349 3.349 4.460 -1.111 RESID 59 (T): C 172.660 172.660 174.285 -1.625 RESID 59 (T): CA 58.528 58.528 60.844 -2.316 RESID 59 (T): CB 69.981 69.981 70.741 -0.760 RESID 59 (T): H 8.799 8.799 8.514 0.285 RESID 60 (G): N 107.060 107.060 109.572 -2.512 RESID 60 (G): C 175.153 175.153 174.159 0.994 RESID 60 (G): CA 47.536 47.536 46.803 0.733 RESID 60 (G): H 8.141 8.141 8.541 -0.400 RESID 61 (Q): N 121.782 121.782 122.321 -0.539 RESID 61 (Q): HA 4.443 4.443 4.437 0.006 RESID 61 (Q): C 175.766 175.766 175.130 0.636 RESID 61 (Q): CA 55.634 55.634 55.006 0.628 RESID 61 (Q): CB 27.455 27.455 29.784 -2.329 RESID 61 (Q): H 8.979 8.979 8.019 0.960 RESID 62 (G): N 107.952 107.952 108.543 -0.591 RESID 62 (G): C 173.048 173.048 173.534 -0.486 RESID 62 (G): CA 46.231 46.231 45.219 1.012 RESID 62 (G): H 8.212 8.212 7.799 0.413 RESID 63 (D): N 120.902 120.902 119.519 1.383 RESID 63 (D): HA 4.626 4.626 5.057 -0.431 RESID 63 (D): C 175.914 175.914 175.357 0.557 RESID 63 (D): CA 53.562 53.562 51.750 1.812 RESID 63 (D): CB 43.298 43.298 43.769 -0.471 RESID 64 (L): N 120.919 120.919 120.905 0.014 RESID 64 (L): HA 4.270 4.270 4.145 0.125 RESID 64 (L): C 173.858 173.858 175.474 -1.616 RESID 64 (L): CA 52.798 52.798 54.413 -1.615 RESID 64 (L): CB 42.116 42.116 41.627 0.489 RESID 64 (L): H 8.228 8.228 8.172 0.056 RESID 65 (P): HA 4.101 4.101 4.469 -0.368 RESID 65 (P): C 176.766 176.766 176.940 -0.174 RESID 65 (P): CA 62.595 62.595 62.150 0.445 RESID 65 (P): CB 32.509 32.509 32.699 -0.190 RESID 66 (D): N 122.708 122.708 123.427 -0.719 RESID 66 (D): HA 4.163 4.163 4.340 -0.177 RESID 66 (D): C 178.411 178.411 177.118 1.293 RESID 66 (D): CA 57.800 57.800 56.359 1.441 RESID 66 (D): CB 40.476 40.476 40.664 -0.188 RESID 67 (S): N 112.123 112.123 113.082 -0.959 RESID 67 (S): HA 4.295 4.295 4.232 0.063 RESID 67 (S): C 175.629 175.629 174.792 0.837 RESID 67 (S): CA 60.793 60.793 60.765 0.028 RESID 67 (S): CB 64.140 64.140 63.645 0.495 RESID 67 (S): H 8.516 8.516 7.607 0.909 RESID 68 (I): N 121.520 121.520 119.329 2.191 RESID 68 (I): HA 5.116 5.116 4.323 0.793 RESID 68 (I): C 174.838 174.838 175.659 -0.821 RESID 68 (I): CA 60.748 60.748 61.124 -0.376 RESID 68 (I): CB 43.018 43.018 39.264 3.753 RESID 68 (I): H 7.964 7.964 8.138 -0.174 RESID 69 (V): N 126.643 126.643 122.883 3.760 RESID 69 (V): HA 3.690 3.690 3.813 -0.123 RESID 69 (V): C 174.622 174.622 175.044 -0.422 RESID 69 (V): CA 68.856 68.856 68.798 0.058 RESID 69 (V): CB 29.982 29.982 28.752 1.230 RESID 69 (V): H 7.385 7.385 7.789 -0.404 RESID 70 (P): HA 4.278 4.278 4.464 -0.186 RESID 70 (P): C 180.963 180.963 178.793 2.170 RESID 70 (P): CA 66.590 66.590 65.585 1.005 RESID 70 (P): CB 30.902 30.902 31.310 -0.408 RESID 71 (L): N 119.953 119.953 121.054 -1.101 RESID 71 (L): HA 3.817 3.817 4.079 -0.262 RESID 71 (L): C 176.465 176.465 178.226 -1.761 RESID 71 (L): CA 158.320 158.320 57.831 100.489 RESID 71 (L): CB 41.354 41.354 41.754 -0.400 RESID 71 (L): H 7.927 7.927 7.623 0.304 RESID 72 (F): N 120.155 120.155 119.908 0.247 RESID 72 (F): HA 3.179 3.179 3.577 -0.398 RESID 72 (F): C 176.121 176.121 177.148 -1.027 RESID 72 (F): CA 62.036 62.036 62.152 -0.116 RESID 72 (F): CB 39.907 39.907 38.905 1.002 RESID 72 (F): H 7.990 7.990 8.866 -0.876 RESID 73 (Q): N 116.352 116.352 117.386 -1.034 RESID 73 (Q): HA 3.539 3.539 3.686 -0.147 RESID 73 (Q): C 177.978 177.978 178.623 -0.645 RESID 73 (Q): CA 58.269 58.269 58.806 -0.537 RESID 73 (Q): CB 28.275 28.275 28.489 -0.214 RESID 73 (Q): H 9.016 9.016 8.227 0.789 RESID 74 (G): N 107.774 107.774 108.899 -1.125 RESID 74 (G): C 175.863 175.863 175.812 0.051 RESID 74 (G): CA 47.371 47.371 46.985 0.386 RESID 74 (G): H 8.024 8.024 8.001 0.023 RESID 75 (I): N 124.254 124.254 122.453 1.801 RESID 75 (I): HA 3.050 3.050 3.376 -0.326 RESID 75 (I): C 178.632 178.632 177.281 1.351 RESID 75 (I): CA 65.480 65.480 64.887 0.593 RESID 75 (I): CB 38.040 38.040 37.272 0.769 RESID 75 (I): H 8.212 8.212 8.144 0.068 RESID 76 (K): N 119.953 119.953 119.457 0.496 RESID 76 (K): HA 3.304 3.304 3.690 -0.386 RESID 76 (K): C 177.897 177.897 178.389 -0.492 RESID 76 (K): CA 59.880 59.880 59.801 0.079 RESID 76 (K): CB 32.340 32.340 32.122 0.218 RESID 77 (D): N 115.846 115.846 115.756 0.090 RESID 77 (D): HA 4.485 4.485 4.681 -0.196 RESID 77 (D): C 178.849 178.849 177.507 1.342 RESID 77 (D): CA 56.370 56.370 55.039 1.331 RESID 77 (D): CB 41.310 41.310 41.891 -0.581 RESID 78 (S): N 113.177 113.177 114.733 -1.556 RESID 78 (S): HA 4.743 4.743 4.509 0.234 RESID 78 (S): C 174.649 174.649 174.360 0.289 RESID 78 (S): CA 64.730 64.730 58.846 5.884 RESID 78 (S): CB 60.090 60.090 64.316 -4.226 RESID 78 (S): H 8.277 8.277 8.386 -0.109 RESID 79 (L): N 121.498 121.498 120.040 1.458 RESID 79 (L): HA 4.834 4.834 4.609 0.225 RESID 79 (L): C 176.270 176.270 178.343 -2.073 RESID 79 (L): CA 54.140 54.140 55.444 -1.304 RESID 79 (L): CB 39.170 39.170 43.388 -4.218 RESID 79 (L): H 7.010 7.010 7.437 -0.427 RESID 80 (G): N 109.713 109.713 108.237 1.476 RESID 80 (G): C 173.710 173.710 173.789 -0.079 RESID 80 (G): CA 46.360 46.360 46.820 -0.460 RESID 80 (G): H 7.500 7.500 8.320 -0.820 RESID 81 (F): N 122.163 122.163 120.634 1.529 RESID 81 (F): HA 5.052 5.052 4.646 0.406 RESID 81 (F): C 174.406 174.406 172.989 1.417 RESID 81 (F): CA 57.290 57.290 56.818 0.472 RESID 81 (F): CB 40.680 40.680 41.702 -1.022 RESID 81 (F): H 8.005 8.005 7.657 0.348 RESID 82 (Q): N 126.999 126.999 123.395 3.604 RESID 82 (Q): HA 4.886 4.886 4.713 0.173 RESID 82 (Q): C 172.761 172.761 173.946 -1.185 RESID 82 (Q): CA 54.270 54.270 53.869 0.401 RESID 82 (Q): CB 32.570 32.570 30.168 2.402 RESID 82 (Q): H 9.563 9.563 8.529 1.034 RESID 83 (P): HA 4.374 4.374 4.306 0.068 RESID 83 (P): C 178.201 178.201 176.112 2.089 RESID 83 (P): CA 63.796 63.796 64.348 -0.552 RESID 83 (P): CB 31.883 31.883 31.374 0.509 RESID 84 (N): N 117.556 117.556 112.327 5.229 RESID 84 (N): HA 4.782 4.782 4.705 0.077 RESID 84 (N): C 173.437 173.437 173.995 -0.558 RESID 84 (N): CA 52.580 52.580 52.420 0.160 RESID 84 (N): CB 39.390 39.390 37.950 1.440 RESID 84 (N): H 8.535 8.535 8.053 0.482 RESID 85 (L): N 125.064 125.064 123.173 1.891 RESID 85 (L): HA 4.041 4.041 4.411 -0.370 RESID 85 (L): C 175.826 175.826 175.333 0.493 RESID 85 (L): CA 55.888 55.888 55.368 0.520 RESID 85 (L): CB 42.451 42.451 42.267 0.184 RESID 85 (L): H 7.241 7.241 7.671 -0.430 RESID 86 (R): N 129.319 129.319 124.933 4.386 RESID 86 (R): HA 5.776 5.776 5.552 0.224 RESID 86 (R): C 175.521 175.521 175.793 -0.272 RESID 86 (R): CA 54.547 54.547 54.969 -0.422 RESID 86 (R): CB 32.947 32.947 33.378 -0.431 RESID 87 (Y): N 118.245 118.245 120.224 -1.979 RESID 87 (Y): HA 6.749 6.749 6.109 0.640 RESID 87 (Y): C 172.904 172.904 173.841 -0.937 RESID 87 (Y): CA 55.258 55.258 55.971 -0.713 RESID 87 (Y): CB 44.978 44.978 41.646 3.332 RESID 87 (Y): H 8.870 8.870 8.890 -0.020 RESID 88 (G): N 108.645 108.645 104.721 3.924 RESID 88 (G): C 172.706 172.706 171.780 0.926 RESID 88 (G): CA 43.718 43.718 44.158 -0.440 RESID 88 (G): H 8.960 8.960 8.289 0.671 RESID 89 (V): N 118.644 118.644 117.263 1.381 RESID 89 (V): HA 5.062 5.062 4.937 0.125 RESID 89 (V): C 173.120 173.120 174.026 -0.906 RESID 89 (V): CA 60.900 60.900 60.152 0.748 RESID 89 (V): CB 36.482 36.482 34.667 1.815 RESID 89 (V): H 7.542 7.542 8.366 -0.824 RESID 90 (I): N 125.753 125.753 125.101 0.652 RESID 90 (I): HA 3.872 3.872 4.292 -0.420 RESID 90 (I): C 172.415 172.415 174.046 -1.631 RESID 90 (I): CA 60.913 60.913 59.672 1.241 RESID 90 (I): CB 39.908 39.908 40.236 -0.328 RESID 90 (I): H 8.791 8.791 8.795 -0.004 RESID 91 (A): N 130.575 130.575 128.549 2.026 RESID 91 (A): HA 5.085 5.085 5.586 -0.501 RESID 91 (A): C 174.101 174.101 175.125 -1.024 RESID 91 (A): CA 48.820 48.820 49.642 -0.822 RESID 91 (A): CB 22.050 22.050 23.063 -1.013 RESID 91 (A): H 9.323 9.323 8.819 0.504 RESID 92 (L): N 125.621 125.621 116.075 9.546 RESID 92 (L): HA 4.746 4.746 5.403 -0.657 RESID 92 (L): C 178.320 178.320 175.624 2.696 RESID 92 (L): CA 56.910 56.910 53.314 3.596 RESID 92 (L): CB 43.450 43.450 45.553 -2.103 RESID 92 (L): H 8.038 8.038 8.182 -0.144 RESID 93 (G): N 112.841 112.841 106.180 6.661 RESID 93 (G): C 174.247 174.247 172.024 2.223 RESID 93 (G): CA 46.810 46.810 46.104 0.706 RESID 93 (G): H 8.693 8.693 8.380 0.313 RESID 94 (D): N 123.084 123.084 121.310 1.774 RESID 94 (D): HA 5.598 5.598 5.463 0.135 RESID 94 (D): C 176.405 176.405 176.477 -0.072 RESID 94 (D): CA 54.740 54.740 53.141 1.599 RESID 94 (D): CB 43.760 43.760 43.668 0.092 RESID 95 (S): N 126.113 126.113 120.931 5.182 RESID 95 (S): HA 3.913 3.913 3.846 0.067 RESID 95 (S): C 175.379 175.379 175.507 -0.128 RESID 95 (S): CA 60.450 60.450 59.373 1.077 RESID 95 (S): CB 61.450 61.450 62.746 -1.296 RESID 95 (S): H 9.350 9.350 9.456 -0.106 RESID 96 (S): N 120.350 120.350 116.064 4.286 RESID 96 (S): HA 4.095 4.095 4.197 -0.102 RESID 96 (S): C 174.154 174.154 175.093 -0.939 RESID 96 (S): CA 60.532 60.532 60.012 0.520 RESID 96 (S): CB 62.714 62.714 63.458 -0.744 RESID 96 (S): H 9.232 9.232 8.393 0.839 RESID 97 (Y): N 121.261 121.261 121.150 0.111 RESID 97 (Y): HA 4.317 4.317 4.551 -0.234 RESID 97 (Y): C 175.741 175.741 176.857 -1.116 RESID 97 (Y): CA 57.308 57.308 57.818 -0.510 RESID 97 (Y): CB 38.578 38.578 39.680 -1.102 RESID 97 (Y): H 7.867 7.867 7.629 0.238 RESID 98 (V): N 119.295 119.295 122.089 -2.794 RESID 98 (V): HA 3.880 3.880 3.838 0.042 RESID 98 (V): C 177.551 177.551 177.274 0.277 RESID 98 (V): CA 65.000 65.000 65.248 -0.248 RESID 98 (V): CB 31.975 31.975 31.783 0.192 RESID 98 (V): H 8.287 8.287 8.644 -0.357 RESID 99 (N): N 118.985 118.985 119.557 -0.572 RESID 99 (N): HA 5.057 5.057 4.755 0.302 RESID 99 (N): C 177.463 177.463 174.482 2.981 RESID 99 (N): CA 52.526 52.526 52.745 -0.219 RESID 99 (N): CB 37.406 37.406 36.360 1.046 RESID 99 (N): H 8.312 8.312 8.544 -0.232 RESID 100 (F): N 127.036 127.036 122.723 4.313 RESID 100 (F): HA 5.103 5.103 4.378 0.725 RESID 100 (F): C 175.806 175.806 175.763 0.043 RESID 100 (F): CA 57.180 57.180 58.913 -1.733 RESID 100 (F): CB 39.179 39.179 39.120 0.059 RESID 100 (F): H 8.144 8.144 7.806 0.338 RESID 101 (C): N 120.536 120.536 123.795 -3.259 RESID 101 (C): HA 3.505 3.505 3.706 -0.201 RESID 101 (C): C 175.061 175.061 175.698 -0.637 RESID 101 (C): CA 63.460 63.460 59.882 3.578 RESID 101 (C): CB 25.123 25.123 25.444 -0.321 RESID 101 (C): H 9.459 9.459 8.939 0.520 RESID 102 (N): N 115.763 115.763 119.287 -3.524 RESID 102 (N): HA 4.222 4.222 4.382 -0.160 RESID 102 (N): C 177.024 177.024 176.812 0.212 RESID 102 (N): CA 56.919 56.919 56.033 0.886 RESID 102 (N): CB 39.207 39.207 38.512 0.695 RESID 102 (N): H 7.188 7.188 8.286 -1.098 RESID 103 (G): N 109.259 109.259 105.966 3.293 RESID 103 (G): C 174.936 174.936 175.925 -0.989 RESID 103 (G): CA 46.868 46.868 46.957 -0.089 RESID 103 (G): H 9.310 9.310 8.215 1.095 RESID 104 (G): N 107.133 107.133 109.352 -2.219 RESID 104 (G): C 174.918 174.918 175.999 -1.081 RESID 104 (G): CA 47.125 47.125 45.897 1.228 RESID 104 (G): H 6.864 6.864 7.638 -0.774 RESID 105 (K): N 120.477 120.477 123.080 -2.603 RESID 105 (K): HA 3.909 3.909 3.948 -0.039 RESID 105 (K): C 179.483 179.483 179.151 0.332 RESID 105 (K): CA 60.559 60.559 59.869 0.690 RESID 105 (K): CB 32.086 32.086 32.250 -0.164 RESID 106 (Q): N 119.776 119.776 118.234 1.542 RESID 106 (Q): HA 4.176 4.176 4.037 0.139 RESID 106 (Q): C 179.395 179.395 178.259 1.136 RESID 106 (Q): CA 59.116 59.116 59.241 -0.125 RESID 106 (Q): CB 29.337 29.337 28.637 0.700 RESID 106 (Q): H 8.516 8.516 8.669 -0.153 RESID 107 (F): N 123.271 123.271 119.675 3.596 RESID 107 (F): HA 4.212 4.212 4.393 -0.181 RESID 107 (F): C 178.316 178.316 177.266 1.050 RESID 107 (F): CA 62.570 62.570 60.422 2.148 RESID 107 (F): CB 39.919 39.919 39.201 0.718 RESID 107 (F): H 7.746 7.746 7.545 0.201 RESID 108 (D): N 117.940 117.940 120.784 -2.844 RESID 108 (D): HA 4.377 4.377 4.502 -0.125 RESID 108 (D): C 177.416 177.416 178.115 -0.699 RESID 108 (D): CA 58.469 58.469 57.331 1.139 RESID 108 (D): CB 44.090 44.090 41.188 2.902 RESID 109 (A): N 118.985 118.985 122.771 -3.786 RESID 109 (A): HA 4.060 4.060 4.030 0.030 RESID 109 (A): C 180.599 180.599 179.243 1.356 RESID 109 (A): CA 55.118 55.118 55.444 -0.326 RESID 109 (A): CB 18.137 18.137 18.675 -0.538 RESID 109 (A): H 8.290 8.290 8.405 -0.115 RESID 110 (L): N 120.842 120.842 117.784 3.058 RESID 110 (L): HA 4.086 4.086 3.875 0.211 RESID 110 (L): C 177.909 177.909 177.195 0.714 RESID 110 (L): CA 57.797 57.797 57.384 0.413 RESID 110 (L): CB 41.679 41.679 41.715 -0.036 RESID 110 (L): H 7.749 7.749 7.764 -0.015 RESID 111 (L): N 117.658 117.658 115.113 2.545 RESID 111 (L): HA 3.713 3.713 4.147 -0.434 RESID 111 (L): C 179.924 179.924 179.106 0.818 RESID 111 (L): CA 58.212 58.212 56.385 1.827 RESID 111 (L): CB 38.962 38.962 42.124 -3.162 RESID 111 (L): H 7.737 7.737 7.194 0.543 RESID 112 (Q): N 119.073 119.073 120.106 -1.033 RESID 112 (Q): HA 4.142 4.142 4.159 -0.017 RESID 112 (Q): C 181.257 181.257 179.083 2.174 RESID 112 (Q): CA 58.985 58.985 58.845 0.140 RESID 112 (Q): CB 29.368 29.368 28.510 0.858 RESID 112 (Q): H 8.462 8.462 8.263 0.199 RESID 113 (E): N 123.470 123.470 119.688 3.782 RESID 113 (E): HA 4.193 4.193 4.138 0.055 RESID 113 (E): C 178.068 178.068 177.625 0.443 RESID 113 (E): CA 59.243 59.243 58.469 0.774 RESID 113 (E): CB 29.288 29.288 29.498 -0.210 RESID 114 (Q): N 117.862 117.862 117.343 0.519 RESID 114 (Q): HA 4.599 4.599 4.729 -0.130 RESID 114 (Q): C 174.545 174.545 174.886 -0.341 RESID 114 (Q): CA 56.487 56.487 55.181 1.306 RESID 114 (Q): CB 25.764 25.764 29.260 -3.496 RESID 114 (Q): H 7.510 7.510 7.506 0.004 RESID 115 (S): N 109.754 109.754 112.798 -3.044 RESID 115 (S): HA 4.193 4.193 4.039 0.154 RESID 115 (S): C 172.384 172.384 174.059 -1.675 RESID 115 (S): CA 60.405 60.405 59.103 1.302 RESID 115 (S): CB 61.365 61.365 62.373 -1.008 RESID 115 (S): H 7.942 7.942 8.189 -0.247 RESID 116 (A): N 121.647 121.647 123.878 -2.231 RESID 116 (A): HA 4.803 4.803 4.488 0.315 RESID 116 (A): C 176.827 176.827 177.018 -0.191 RESID 116 (A): CA 51.772 51.772 52.889 -1.117 RESID 116 (A): CB 21.370 21.370 19.977 1.393 RESID 116 (A): H 7.798 7.798 7.776 0.022 RESID 117 (Q): N 118.679 118.679 119.005 -0.326 RESID 117 (Q): HA 4.611 4.611 4.769 -0.158 RESID 117 (Q): C 173.863 173.863 174.956 -1.093 RESID 117 (Q): CA 54.672 54.672 54.159 0.513 RESID 117 (Q): CB 30.843 30.843 32.331 -1.488 RESID 117 (Q): H 8.591 8.591 9.003 -0.412 RESID 118 (R): N 128.711 128.711 121.215 7.496 RESID 118 (R): HA 3.359 3.359 4.825 -1.466 RESID 118 (R): C 176.859 176.859 175.710 1.149 RESID 118 (R): CA 56.149 56.149 54.840 1.308 RESID 118 (R): CB 30.320 30.320 32.686 -2.366 RESID 119 (V): N 132.609 132.609 120.082 12.527 RESID 119 (V): HA 4.128 4.128 4.369 -0.241 RESID 119 (V): C 176.801 176.801 174.446 2.355 RESID 119 (V): CA 62.278 62.278 61.256 1.022 RESID 119 (V): CB 32.689 32.689 30.817 1.872 RESID 119 (V): H 9.568 9.568 8.813 0.755 RESID 120 (G): N 116.879 116.879 106.491 10.388 RESID 120 (G): C 172.806 172.806 172.390 0.416 RESID 120 (G): CA 44.087 44.087 45.184 -1.097 RESID 120 (G): H 8.771 8.771 7.597 1.174 RESID 121 (E): N 119.353 119.353 119.178 0.175 RESID 121 (E): HA 4.671 4.671 4.746 -0.075 RESID 121 (E): C 177.354 177.354 175.872 1.482 RESID 121 (E): CA 54.568 54.568 55.214 -0.645 RESID 121 (E): CB 31.658 31.658 33.160 -1.502 RESID 122 (M): N 123.600 123.600 122.925 0.675 RESID 122 (M): HA 4.469 4.469 4.769 -0.300 RESID 122 (M): C 175.555 175.555 175.766 -0.211 RESID 122 (M): CA 56.925 56.925 56.096 0.829 RESID 122 (M): CB 34.256 34.256 33.380 0.876 RESID 122 (M): H 8.917 8.917 8.650 0.267 RESID 123 (L): N 130.351 130.351 127.703 2.648 RESID 123 (L): HA 4.348 4.348 4.501 -0.153 RESID 123 (L): C 173.492 173.492 174.539 -1.047 RESID 123 (L): CA 53.800 53.800 54.055 -0.255 RESID 123 (L): CB 41.185 41.185 42.578 -1.393 RESID 123 (L): H 7.667 7.667 8.346 -0.679 RESID 124 (L): N 127.925 127.925 127.265 0.660 RESID 124 (L): HA 5.059 5.059 4.757 0.302 RESID 124 (L): C 176.395 176.395 176.210 0.185 RESID 124 (L): CA 54.190 54.190 53.448 0.742 RESID 124 (L): CB 41.240 41.240 42.421 -1.181 RESID 124 (L): H 8.385 8.385 8.411 -0.026 RESID 125 (I): N 125.353 125.353 123.585 1.768 RESID 125 (I): HA 4.168 4.168 4.300 -0.132 RESID 125 (I): C 173.620 173.620 174.624 -1.004 RESID 125 (I): CA 61.563 61.563 60.766 0.797 RESID 125 (I): CB 39.350 39.350 39.769 -0.419 RESID 125 (I): H 8.991 8.991 8.436 0.555 RESID 126 (D): N 126.912 126.912 126.248 0.664 RESID 126 (D): HA 5.057 5.057 5.287 -0.230 RESID 126 (D): C 177.281 177.281 176.504 0.777 RESID 126 (D): CA 51.650 51.650 52.442 -0.792 RESID 126 (D): CB 42.040 42.040 42.570 -0.530 RESID 127 (A): N 131.253 131.253 130.576 0.677 RESID 127 (A): HA 4.319 4.319 4.456 -0.137 RESID 127 (A): C 178.727 178.727 178.219 0.508 RESID 127 (A): CA 54.820 54.820 54.328 0.492 RESID 127 (A): CB 19.130 19.130 19.019 0.111 RESID 127 (A): H 10.021 10.021 8.702 1.319 RESID 128 (S): N 111.765 111.765 112.182 -0.417 RESID 128 (S): HA 4.208 4.208 4.450 -0.242 RESID 128 (S): C 174.873 174.873 174.865 0.008 RESID 128 (S): CA 62.010 62.010 60.358 1.652 RESID 128 (S): CB 63.330 63.330 63.564 -0.234 RESID 128 (S): H 8.402 8.402 8.216 0.186 RESID 129 (E): N 119.983 119.983 119.697 0.286 RESID 129 (E): HA 4.474 4.474 4.402 0.072 RESID 129 (E): C 176.030 176.030 175.766 0.264 RESID 129 (E): CA 56.407 56.407 56.602 -0.195 RESID 129 (E): CB 32.430 32.430 31.973 0.457 RESID 130 (N): N 116.806 116.806 118.581 -1.775 RESID 130 (N): HA 5.245 5.245 5.175 0.070 RESID 130 (N): C 171.685 171.685 173.879 -2.194 RESID 130 (N): CA 51.020 51.020 50.407 0.613 RESID 130 (N): CB 40.180 40.180 40.745 -0.565 RESID 130 (N): H 8.440 8.440 8.336 0.104 RESID 131 (P): HA 4.564 4.564 4.707 -0.143 RESID 131 (P): C 176.382 176.382 176.658 -0.276 RESID 131 (P): CA 63.853 63.853 63.439 0.414 RESID 131 (P): CB 32.247 32.247 32.146 0.101 RESID 132 (E): N 120.155 120.155 119.455 0.700 RESID 132 (E): HA 5.107 5.107 4.899 0.208 RESID 132 (E): C 174.629 174.629 174.920 -0.291 RESID 132 (E): CA 53.055 53.055 53.344 -0.289 RESID 132 (E): CB 29.318 29.318 30.530 -1.212 RESID 133 (P): HA 4.000 4.000 4.131 -0.131 RESID 133 (P): C 177.798 177.798 178.285 -0.487 RESID 133 (P): CA 65.684 65.684 65.294 0.390 RESID 133 (P): CB 31.833 31.833 31.847 -0.014 RESID 134 (E): N 123.048 123.048 118.953 4.095 RESID 134 (E): HA 5.300 5.300 4.058 1.242 RESID 134 (E): C 178.429 178.429 178.359 0.070 RESID 134 (E): CA 57.494 57.494 59.221 -1.728 RESID 134 (E): CB 26.760 26.760 27.847 -1.087 RESID 135 (T): N 113.971 113.971 109.182 4.789 RESID 135 (T): HA 4.176 4.176 4.213 -0.037 RESID 135 (T): C 176.490 176.490 175.784 0.706 RESID 135 (T): CA 64.979 64.979 64.227 0.752 RESID 135 (T): CB 69.064 69.064 68.659 0.405 RESID 135 (T): H 8.025 8.025 8.247 -0.222 RESID 136 (E): N 119.297 119.297 120.148 -0.851 RESID 136 (E): HA 4.600 4.600 4.548 0.052 RESID 136 (E): C 178.528 178.528 176.501 2.027 RESID 136 (E): CA 56.407 56.407 55.824 0.584 RESID 136 (E): CB 32.221 32.221 30.943 1.278 RESID 137 (S): N 117.339 117.339 111.937 5.402 RESID 137 (S): HA 4.019 4.019 4.641 -0.622 RESID 137 (S): C 175.727 175.727 175.711 0.016 RESID 137 (S): CA 62.337 62.337 58.773 3.564 RESID 137 (S): CB 61.527 61.527 65.314 -3.787 RESID 137 (S): H 8.905 8.905 7.738 1.167 RESID 138 (N): N 124.278 124.278 122.769 1.509 RESID 138 (N): HA 4.621 4.621 4.598 0.023 RESID 138 (N): C 175.787 175.787 174.811 0.976 RESID 138 (N): CA 57.690 57.690 57.771 -0.081 RESID 138 (N): CB 34.196 34.196 37.179 -2.983 RESID 138 (N): H 8.481 8.481 8.763 -0.282 RESID 139 (P): HA 4.469 4.469 4.483 -0.014 RESID 139 (P): C 180.133 180.133 178.438 1.695 RESID 139 (P): CA 65.698 65.698 64.785 0.913 RESID 139 (P): CB 30.591 30.591 31.434 -0.843 RESID 140 (W): N 120.294 120.294 121.114 -0.820 RESID 140 (W): HA 4.341 4.341 4.400 -0.059 RESID 140 (W): C 179.336 179.336 177.886 1.450 RESID 140 (W): CA 62.303 62.303 60.775 1.528 RESID 140 (W): CB 30.884 30.884 29.381 1.503 RESID 140 (W): H 7.067 7.067 7.776 -0.709 RESID 141 (V): N 123.735 123.735 117.929 5.806 RESID 141 (V): HA 3.763 3.763 3.744 0.019 RESID 141 (V): C 177.493 177.493 178.516 -1.023 RESID 141 (V): CA 66.720 66.720 66.784 -0.063 RESID 141 (V): CB 31.420 31.420 31.729 -0.309 RESID 141 (V): H 9.699 9.699 8.480 1.219 RESID 142 (E): N 120.710 120.710 117.452 3.258 RESID 142 (E): HA 3.752 3.752 4.137 -0.385 RESID 142 (E): C 178.906 178.906 177.374 1.532 RESID 142 (E): CA 59.516 59.516 58.691 0.825 RESID 142 (E): CB 29.579 29.579 29.546 0.033 RESID 143 (Q): N 115.452 115.452 120.427 -4.975 RESID 143 (Q): HA 4.333 4.333 4.281 0.052 RESID 143 (Q): C 177.691 177.691 176.902 0.789 RESID 143 (Q): CA 59.232 59.232 58.642 0.590 RESID 143 (Q): CB 28.564 28.564 29.611 -1.047 RESID 144 (W): N 127.610 127.610 123.193 4.417 RESID 144 (W): HA 3.355 3.355 4.077 -0.722 RESID 144 (W): C 178.191 178.191 178.643 -0.452 RESID 144 (W): CA 62.853 62.853 60.881 1.972 RESID 144 (W): CB 28.564 28.564 28.879 -0.315 RESID 144 (W): H 9.263 9.263 8.793 0.470 RESID 145 (G): N 129.700 129.700 104.928 24.772 RESID 145 (G): C 177.335 177.335 175.145 2.190 RESID 145 (G): CA 46.801 46.801 46.974 -0.173 RESID 145 (G): H 8.841 8.841 8.124 0.717 RESID 146 (T): N 111.360 111.360 112.836 -1.476 RESID 146 (T): HA 4.329 4.329 4.176 0.153 RESID 146 (T): C 175.550 175.550 175.365 0.185 RESID 146 (T): CA 63.380 63.380 64.330 -0.950 RESID 146 (T): CB 69.764 69.764 68.680 1.084 RESID 146 (T): H 7.543 7.543 7.687 -0.144 RESID 147 (L): N 121.255 121.255 119.611 1.644 RESID 147 (L): HA 4.070 4.070 4.403 -0.333 RESID 147 (L): C 177.137 177.137 175.664 1.473 RESID 147 (L): CA 54.603 54.603 54.347 0.256 RESID 147 (L): CB 41.165 41.165 42.428 -1.263 RESID 147 (L): H 7.471 7.471 7.313 0.158 RESID 148 (L): N 117.751 117.751 116.282 1.469 RESID 148 (L): HA 3.726 3.726 4.333 -0.607 RESID 148 (L): C 175.594 175.594 175.386 0.208 RESID 148 (L): CA 53.829 53.829 53.899 -0.070 RESID 148 (L): CB 39.700 39.700 42.411 -2.711 RESID 148 (L): H 6.483 6.483 6.861 -0.378 N HA C CA CB H RESID 3 (E): 3.416 -0.043 -0.159 0.581 -0.886 ----- RESID 4 (I): -1.699 0.282 0.421 0.410 2.341 -0.153 RESID 5 (G): 6.916 ----- -1.026 0.582 ----- 0.809 RESID 6 (I): 2.637 0.599 -0.456 0.206 -0.174 0.565 RESID 7 (F): 0.908 -0.209 -0.415 1.338 1.616 0.199 RESID 8 (V): 0.858 -0.213 -0.609 2.115 -0.529 -1.096 RESID 9 (G): 2.200 ----- -1.295 0.410 ----- 0.844 RESID 10 (T): 0.939 0.477 -2.148 0.114 1.280 -0.541 RESID 11 (M): 9.288 -0.089 2.091 0.417 -0.333 2.327 RESID 12 (Y): 3.141 0.274 0.138 -2.063 -1.945 0.728 RESID 13 (G): 3.337 ----- 1.725 0.717 ----- -0.039 RESID 14 (N): 9.431 -0.042 1.408 2.528 0.361 2.561 RESID 15 (S): 4.485 -0.441 -0.114 1.901 0.821 3.393 RESID 16 (L): -5.838 -0.030 -1.157 -0.221 0.226 -1.387 RESID 17 (L): 3.025 0.218 0.899 0.712 -0.961 -0.660 RESID 18 (V): 0.853 -0.323 0.971 1.145 -0.295 0.658 RESID 19 (A): 0.416 -0.129 -1.066 0.098 2.574 0.416 RESID 20 (E): 0.931 0.133 1.747 0.097 -0.388 ----- RESID 21 (E): 3.126 -0.026 0.591 0.216 -0.206 ----- RESID 22 (A): -0.048 0.055 -0.345 -0.878 -0.182 -0.042 RESID 23 (E): 1.117 -0.499 -0.230 0.839 -0.674 ----- RESID 24 (A): 0.330 -0.032 1.235 0.343 -0.247 -0.072 RESID 25 (I): 3.107 -0.015 0.116 -0.433 1.155 -0.521 RESID 26 (L): -0.597 -0.055 0.678 0.113 -0.699 0.193 RESID 27 (T): 1.384 0.325 1.896 -0.756 0.145 0.488 RESID 28 (A): 3.172 0.066 0.460 0.216 -0.426 -0.619 RESID 29 (Q): 0.762 0.019 0.472 1.085 0.258 -0.171 RESID 30 (G): 0.459 ----- 0.986 -0.411 ----- 0.365 RESID 31 (H): 1.606 -0.236 0.769 2.172 -0.025 -0.621 RESID 32 (K): 0.212 0.333 -0.269 -1.740 -0.534 ----- RESID 33 (A): 3.236 0.241 -0.514 -0.761 -0.224 0.400 RESID 34 (T): 0.961 -0.217 -1.799 -0.064 1.329 -0.424 RESID 35 (V): 0.532 -0.027 -0.776 -0.646 0.335 -0.238 RESID 36 (F): 1.977 -0.312 -1.061 1.095 0.753 0.234 RESID 37 (E): 2.319 0.372 0.032 -2.592 1.667 ----- RESID 38 (D): 1.690 -0.141 -0.201 3.814 -0.471 ----- RESID 39 (P): ----- -0.163 0.556 -0.103 0.710 ----- RESID 40 (E): -0.004 0.153 0.108 -0.563 0.314 ----- RESID 41 (L): -0.247 -0.168 0.522 0.598 -0.197 0.226 RESID 42 (S): -4.008 -0.183 0.554 0.122 -2.333 -0.501 RESID 43 (D): -0.144 -0.119 -0.662 0.791 2.309 ----- RESID 44 (W): -2.431 -0.247 -1.027 0.608 0.350 -0.034 RESID 45 (L): -6.988 0.020 0.238 -0.236 -0.323 -0.932 RESID 46 (P): ----- 0.096 -1.653 0.036 0.286 ----- RESID 47 (Y): -5.083 -0.206 -2.205 -0.716 0.431 0.495 RESID 48 (Q): -2.620 0.025 -2.593 1.077 3.051 -0.473 RESID 49 (D): -2.910 0.228 0.154 -3.355 -0.838 ----- RESID 50 (K): 7.414 0.342 -2.184 -1.341 -1.390 ----- RESID 51 (Y): 3.849 0.446 0.428 -0.440 -0.371 -0.137 RESID 52 (V): -0.843 0.362 0.341 -1.073 0.236 0.036 RESID 53 (L): 5.004 -0.593 0.807 -1.895 -1.260 0.412 RESID 54 (V): 6.608 -0.580 -0.356 1.528 -2.544 0.231 RESID 55 (V): 1.514 0.335 0.002 -0.951 0.662 -0.470 RESID 56 (T): -5.828 1.152 -1.048 -2.840 -2.049 -0.281 RESID 57 (S): 6.933 0.323 -0.042 -1.069 -0.444 -1.079 RESID 58 (T): -6.531 -0.682 -0.862 0.704 1.066 -1.722 RESID 59 (T): 6.056 -1.111 -1.625 -2.316 -0.760 0.285 RESID 60 (G): -2.512 ----- 0.994 0.733 ----- -0.400 RESID 61 (Q): -0.539 0.006 0.636 0.628 -2.329 0.960 RESID 62 (G): -0.591 ----- -0.486 1.012 ----- 0.413 RESID 63 (D): 1.383 -0.431 0.557 1.812 -0.471 ----- RESID 64 (L): 0.014 0.125 -1.616 -1.615 0.489 0.056 RESID 65 (P): ----- -0.368 -0.174 0.445 -0.190 ----- RESID 66 (D): -0.719 -0.177 1.293 1.441 -0.188 ----- RESID 67 (S): -0.959 0.063 0.837 0.028 0.495 0.909 RESID 68 (I): 2.191 0.793 -0.821 -0.376 3.753 -0.174 RESID 69 (V): 3.760 -0.123 -0.422 0.058 1.230 -0.404 RESID 70 (P): ----- -0.186 2.170 1.005 -0.408 ----- RESID 71 (L): -1.101 -0.262 -1.761 100.489 -0.400 0.304 RESID 72 (F): 0.247 -0.398 -1.027 -0.116 1.002 -0.876 RESID 73 (Q): -1.034 -0.147 -0.645 -0.537 -0.214 0.789 RESID 74 (G): -1.125 ----- 0.051 0.386 ----- 0.023 RESID 75 (I): 1.801 -0.326 1.351 0.593 0.769 0.068 RESID 76 (K): 0.496 -0.386 -0.492 0.079 0.218 ----- RESID 77 (D): 0.090 -0.196 1.342 1.331 -0.581 ----- RESID 78 (S): -1.556 0.234 0.289 5.884 -4.226 -0.109 RESID 79 (L): 1.458 0.225 -2.073 -1.304 -4.218 -0.427 RESID 80 (G): 1.476 ----- -0.079 -0.460 ----- -0.820 RESID 81 (F): 1.529 0.406 1.417 0.472 -1.022 0.348 RESID 82 (Q): 3.604 0.173 -1.185 0.401 2.402 1.034 RESID 83 (P): ----- 0.068 2.089 -0.552 0.509 ----- RESID 84 (N): 5.229 0.077 -0.558 0.160 1.440 0.482 RESID 85 (L): 1.891 -0.370 0.493 0.520 0.184 -0.430 RESID 86 (R): 4.386 0.224 -0.272 -0.422 -0.431 ----- RESID 87 (Y): -1.979 0.640 -0.937 -0.713 3.332 -0.020 RESID 88 (G): 3.924 ----- 0.926 -0.440 ----- 0.671 RESID 89 (V): 1.381 0.125 -0.906 0.748 1.815 -0.824 RESID 90 (I): 0.652 -0.420 -1.631 1.241 -0.328 -0.004 RESID 91 (A): 2.026 -0.501 -1.024 -0.822 -1.013 0.504 RESID 92 (L): 9.546 -0.657 2.696 3.596 -2.103 -0.144 RESID 93 (G): 6.661 ----- 2.223 0.706 ----- 0.313 RESID 94 (D): 1.774 0.135 -0.072 1.599 0.092 ----- RESID 95 (S): 5.182 0.067 -0.128 1.077 -1.296 -0.106 RESID 96 (S): 4.286 -0.102 -0.939 0.520 -0.744 0.839 RESID 97 (Y): 0.111 -0.234 -1.116 -0.510 -1.102 0.238 RESID 98 (V): -2.794 0.042 0.277 -0.248 0.192 -0.357 RESID 99 (N): -0.572 0.302 2.981 -0.219 1.046 -0.232 RESID 100 (F): 4.313 0.725 0.043 -1.733 0.059 0.338 RESID 101 (C): -3.259 -0.201 -0.637 3.578 -0.321 0.520 RESID 102 (N): -3.524 -0.160 0.212 0.886 0.695 -1.098 RESID 103 (G): 3.293 ----- -0.989 -0.089 ----- 1.095 RESID 104 (G): -2.219 ----- -1.081 1.228 ----- -0.774 RESID 105 (K): -2.603 -0.039 0.332 0.690 -0.164 ----- RESID 106 (Q): 1.542 0.139 1.136 -0.125 0.700 -0.153 RESID 107 (F): 3.596 -0.181 1.050 2.148 0.718 0.201 RESID 108 (D): -2.844 -0.125 -0.699 1.139 2.902 ----- RESID 109 (A): -3.786 0.030 1.356 -0.326 -0.538 -0.115 RESID 110 (L): 3.058 0.211 0.714 0.413 -0.036 -0.015 RESID 111 (L): 2.545 -0.434 0.818 1.827 -3.162 0.543 RESID 112 (Q): -1.033 -0.017 2.174 0.140 0.858 0.199 RESID 113 (E): 3.782 0.055 0.443 0.774 -0.210 ----- RESID 114 (Q): 0.519 -0.130 -0.341 1.306 -3.496 0.004 RESID 115 (S): -3.044 0.154 -1.675 1.302 -1.008 -0.247 RESID 116 (A): -2.231 0.315 -0.191 -1.117 1.393 0.022 RESID 117 (Q): -0.326 -0.158 -1.093 0.513 -1.488 -0.412 RESID 118 (R): 7.496 -1.466 1.149 1.308 -2.366 ----- RESID 119 (V): 12.527 -0.241 2.355 1.022 1.872 0.755 RESID 120 (G): 10.388 ----- 0.416 -1.097 ----- 1.174 RESID 121 (E): 0.175 -0.075 1.482 -0.645 -1.502 ----- RESID 122 (M): 0.675 -0.300 -0.211 0.829 0.876 0.267 RESID 123 (L): 2.648 -0.153 -1.047 -0.255 -1.393 -0.679 RESID 124 (L): 0.660 0.302 0.185 0.742 -1.181 -0.026 RESID 125 (I): 1.768 -0.132 -1.004 0.797 -0.419 0.555 RESID 126 (D): 0.664 -0.230 0.777 -0.792 -0.530 ----- RESID 127 (A): 0.677 -0.137 0.508 0.492 0.111 1.319 RESID 128 (S): -0.417 -0.242 0.008 1.652 -0.234 0.186 RESID 129 (E): 0.286 0.072 0.264 -0.195 0.457 ----- RESID 130 (N): -1.775 0.070 -2.194 0.613 -0.565 0.104 RESID 131 (P): ----- -0.143 -0.276 0.414 0.101 ----- RESID 132 (E): 0.700 0.208 -0.291 -0.289 -1.212 ----- RESID 133 (P): ----- -0.131 -0.487 0.390 -0.014 ----- RESID 134 (E): 4.095 1.242 0.070 -1.728 -1.087 ----- RESID 135 (T): 4.789 -0.037 0.706 0.752 0.405 -0.222 RESID 136 (E): -0.851 0.052 2.027 0.584 1.278 ----- RESID 137 (S): 5.402 -0.622 0.016 3.564 -3.787 1.167 RESID 138 (N): 1.509 0.023 0.976 -0.081 -2.983 -0.282 RESID 139 (P): ----- -0.014 1.695 0.913 -0.843 ----- RESID 140 (W): -0.820 -0.059 1.450 1.528 1.503 -0.709 RESID 141 (V): 5.806 0.019 -1.023 -0.063 -0.309 1.219 RESID 142 (E): 3.258 -0.385 1.532 0.825 0.033 ----- RESID 143 (Q): -4.975 0.052 0.789 0.590 -1.047 ----- RESID 144 (W): 4.417 -0.722 -0.452 1.972 -0.315 0.470 RESID 145 (G): 24.772 ----- 2.190 -0.173 ----- 0.717 RESID 146 (T): -1.476 0.153 0.185 -0.950 1.084 -0.144 RESID 147 (L): 1.644 -0.333 1.473 0.256 -1.263 0.158 RESID 148 (L): 1.469 -0.607 0.208 -0.070 -2.711 -0.378 DATA CS_STAT_INFO N RMS: 4.175 ppm Count: 138 Average Difference: -1.473 +/- 3.921 ppm DATA CS_STAT_INFO HA RMS: 0.427 ppm Count: 161 Average Difference: 0.013 +/- 0.428 ppm DATA CS_STAT_INFO C RMS: 1.130 ppm Count: 147 Average Difference: -0.071 +/- 1.132 ppm DATA CS_STAT_INFO CA RMS: 8.387 ppm Count: 147 Average Difference: -0.997 +/- 8.356 ppm DATA CS_STAT_INFO CB RMS: 1.412 ppm Count: 133 Average Difference: 0.157 +/- 1.409 ppm DATA CS_STAT_INFO HN RMS: 0.744 ppm Count: 109 Average Difference: -0.110 +/- 0.739 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.257 4.257 4.955 -0.698 RESID 2 (A): C 173.331 173.331 175.112 -1.781 RESID 2 (A): CA 51.641 51.641 50.678 0.963 RESID 2 (A): CB 20.315 20.315 22.104 -1.788 RESID 3 (E): N 122.603 122.603 118.229 4.374 RESID 3 (E): HA 5.295 5.295 5.373 -0.078 RESID 3 (E): C 174.634 174.634 175.328 -0.694 RESID 3 (E): CA 55.952 55.952 55.261 0.691 RESID 3 (E): CB 31.825 31.825 32.283 -0.458 RESID 4 (I): N 121.108 121.108 123.369 -2.261 RESID 4 (I): HA 5.092 5.092 4.958 0.134 RESID 4 (I): C 175.485 175.485 175.401 0.084 RESID 4 (I): CA 59.930 59.930 58.141 1.789 RESID 4 (I): CB 43.739 43.739 39.447 4.292 RESID 4 (I): H 8.850 8.850 9.122 -0.272 RESID 5 (G): N 120.022 120.022 113.490 6.532 RESID 5 (G): C 171.252 171.252 172.134 -0.882 RESID 5 (G): CA 43.910 43.910 43.195 0.715 RESID 5 (G): H 8.366 8.366 7.857 0.509 RESID 6 (I): N 127.376 127.376 125.322 2.054 RESID 6 (I): HA 5.249 5.249 4.645 0.604 RESID 6 (I): C 173.960 173.960 174.261 -0.301 RESID 6 (I): CA 60.061 60.061 59.850 0.211 RESID 6 (I): CB 38.103 38.103 38.326 -0.223 RESID 6 (I): H 9.039 9.039 8.494 0.545 RESID 7 (F): N 127.723 127.723 126.686 1.037 RESID 7 (F): HA 4.728 4.728 4.872 -0.144 RESID 7 (F): C 174.461 174.461 174.714 -0.253 RESID 7 (F): CA 58.422 58.422 57.077 1.345 RESID 7 (F): CB 42.067 42.067 40.518 1.549 RESID 7 (F): H 8.921 8.921 8.745 0.176 RESID 8 (V): N 122.014 122.014 121.136 0.878 RESID 8 (V): HA 4.867 4.867 5.174 -0.307 RESID 8 (V): C 175.511 175.511 176.124 -0.613 RESID 8 (V): CA 62.310 62.310 60.036 2.274 RESID 8 (V): CB 34.160 34.160 34.320 -0.160 RESID 8 (V): H 7.255 7.255 8.255 -1.000 RESID 9 (G): N 117.003 117.003 113.909 3.094 RESID 9 (G): C 171.067 171.067 172.305 -1.238 RESID 9 (G): CA 44.730 44.730 44.492 0.238 RESID 9 (G): H 9.405 9.405 8.483 0.922 RESID 10 (T): N 117.936 117.936 116.914 1.022 RESID 10 (T): HA 5.116 5.116 4.679 0.437 RESID 10 (T): C 171.636 171.636 173.733 -2.097 RESID 10 (T): CA 59.660 59.660 58.969 0.691 RESID 10 (T): CB 71.876 71.876 70.528 1.348 RESID 10 (T): H 7.467 7.467 8.137 -0.670 RESID 11 (M): N 130.850 130.850 120.341 10.509 RESID 11 (M): HA 4.596 4.596 4.592 0.004 RESID 11 (M): C 177.484 177.484 175.165 2.319 RESID 11 (M): CA 55.740 55.740 56.648 -0.908 RESID 11 (M): CB 32.470 32.470 33.999 -1.529 RESID 11 (M): H 11.078 11.078 8.814 2.264 RESID 12 (Y): N 119.681 119.681 116.682 2.999 RESID 12 (Y): HA 4.936 4.936 4.669 0.267 RESID 12 (Y): C 176.883 176.883 176.784 0.099 RESID 12 (Y): CA 56.400 56.400 58.632 -2.232 RESID 12 (Y): CB 38.390 38.390 40.418 -2.028 RESID 12 (Y): H 8.626 8.626 7.867 0.759 RESID 13 (G): N 110.685 110.685 106.870 3.815 RESID 13 (G): C 176.800 176.800 174.421 2.379 RESID 13 (G): CA 46.048 46.048 45.296 0.752 RESID 13 (G): H 8.392 8.392 8.307 0.085 RESID 14 (N): N 130.657 130.657 120.943 9.714 RESID 14 (N): HA 4.432 4.432 4.473 -0.041 RESID 14 (N): C 178.769 178.769 176.534 2.235 RESID 14 (N): CA 58.504 58.504 56.522 1.982 RESID 14 (N): CB 38.367 38.367 38.741 -0.374 RESID 14 (N): H 11.051 11.051 8.376 2.675 RESID 15 (S): N 119.853 119.853 115.332 4.521 RESID 15 (S): HA 3.833 3.833 4.213 -0.380 RESID 15 (S): C 175.973 175.973 176.014 -0.041 RESID 15 (S): CA 62.590 62.590 61.156 1.434 RESID 15 (S): CB 63.883 63.883 62.979 0.904 RESID 15 (S): H 11.191 11.191 7.704 3.487 RESID 16 (L): N 119.295 119.295 125.030 -5.735 RESID 16 (L): HA 4.018 4.018 4.042 -0.024 RESID 16 (L): C 176.898 176.898 178.040 -1.142 RESID 16 (L): CA 57.352 57.352 57.520 -0.168 RESID 16 (L): CB 41.722 41.722 41.443 0.279 RESID 16 (L): H 6.422 6.422 7.784 -1.362 RESID 17 (L): N 122.509 122.509 119.278 3.231 RESID 17 (L): HA 4.232 4.232 4.030 0.202 RESID 17 (L): C 179.688 179.688 178.666 1.022 RESID 17 (L): CA 58.723 58.723 57.994 0.729 RESID 17 (L): CB 40.829 40.829 41.625 -0.796 RESID 17 (L): H 7.549 7.549 8.047 -0.498 RESID 18 (V): N 118.755 118.755 118.637 0.118 RESID 18 (V): HA 3.289 3.289 3.653 -0.364 RESID 18 (V): C 178.607 178.607 177.876 0.731 RESID 18 (V): CA 67.060 67.060 66.147 0.913 RESID 18 (V): CB 31.220 31.220 31.164 0.056 RESID 18 (V): H 7.888 7.888 7.433 0.455 RESID 19 (A): N 123.221 123.221 122.292 0.929 RESID 19 (A): HA 3.788 3.788 3.940 -0.152 RESID 19 (A): C 178.395 178.395 179.742 -1.347 RESID 19 (A): CA 55.590 55.590 55.392 0.198 RESID 19 (A): CB 20.480 20.480 18.013 2.467 RESID 19 (A): H 8.225 8.225 7.844 0.381 RESID 20 (E): N 119.581 119.581 118.899 0.682 RESID 20 (E): HA 4.033 4.033 3.899 0.134 RESID 20 (E): C 181.070 181.070 179.270 1.800 RESID 20 (E): CA 59.740 59.740 59.731 0.009 RESID 20 (E): CB 29.030 29.030 29.451 -0.421 RESID 21 (E): N 122.380 122.380 119.145 3.235 RESID 21 (E): HA 4.032 4.032 4.066 -0.034 RESID 21 (E): C 179.510 179.510 178.954 0.556 RESID 21 (E): CA 59.445 59.445 59.110 0.335 RESID 21 (E): CB 29.231 29.231 29.268 -0.037 RESID 22 (A): N 122.395 122.395 122.905 -0.510 RESID 22 (A): HA 4.059 4.059 4.002 0.057 RESID 22 (A): C 178.942 178.942 179.227 -0.285 RESID 22 (A): CA 54.750 54.750 55.631 -0.881 RESID 22 (A): CB 18.000 18.000 18.059 -0.059 RESID 22 (A): H 8.434 8.434 8.636 -0.202 RESID 23 (E): N 120.013 120.013 118.960 1.053 RESID 23 (E): HA 3.426 3.426 3.920 -0.494 RESID 23 (E): C 178.413 178.413 178.731 -0.318 RESID 23 (E): CA 60.410 60.410 59.564 0.846 RESID 23 (E): CB 28.910 28.910 29.612 -0.702 RESID 24 (A): N 122.821 122.821 122.552 0.269 RESID 24 (A): HA 4.058 4.058 4.069 -0.011 RESID 24 (A): C 181.090 181.090 179.878 1.212 RESID 24 (A): CA 55.550 55.550 55.233 0.317 RESID 24 (A): CB 18.070 18.070 18.263 -0.193 RESID 24 (A): H 7.451 7.451 7.854 -0.403 RESID 25 (I): N 121.721 121.721 119.293 2.428 RESID 25 (I): HA 3.684 3.684 3.614 0.070 RESID 25 (I): C 178.484 178.484 178.097 0.387 RESID 25 (I): CA 65.173 65.173 65.778 -0.605 RESID 25 (I): CB 39.134 39.134 38.020 1.114 RESID 25 (I): H 7.683 7.683 8.373 -0.690 RESID 26 (L): N 120.008 120.008 120.595 -0.587 RESID 26 (L): HA 4.175 4.175 4.179 -0.004 RESID 26 (L): C 179.957 179.957 179.552 0.405 RESID 26 (L): CA 58.030 58.030 57.952 0.078 RESID 26 (L): CB 41.210 41.210 41.972 -0.762 RESID 26 (L): H 8.626 8.626 8.301 0.325 RESID 27 (T): N 118.391 118.391 115.759 2.632 RESID 27 (T): HA 4.545 4.545 4.143 0.402 RESID 27 (T): C 179.074 179.074 176.629 2.445 RESID 27 (T): CA 65.946 65.946 66.581 -0.635 RESID 27 (T): CB 68.620 68.620 68.699 -0.079 RESID 27 (T): H 8.782 8.782 8.084 0.698 RESID 28 (A): N 126.965 126.965 122.570 4.395 RESID 28 (A): HA 4.212 4.212 4.131 0.081 RESID 28 (A): C 179.423 179.423 179.533 -0.110 RESID 28 (A): CA 54.860 54.860 54.277 0.583 RESID 28 (A): CB 17.650 17.650 18.270 -0.620 RESID 28 (A): H 7.787 7.787 8.016 -0.229 RESID 29 (Q): N 116.223 116.223 116.732 -0.509 RESID 29 (Q): HA 4.132 4.132 4.102 0.030 RESID 29 (Q): C 176.526 176.526 177.097 -0.571 RESID 29 (Q): CA 56.660 56.660 57.131 -0.471 RESID 29 (Q): CB 29.336 29.336 29.566 -0.230 RESID 29 (Q): H 7.359 7.359 8.100 -0.740 RESID 30 (G): N 106.607 106.607 104.620 1.987 RESID 30 (G): C 174.813 174.813 174.340 0.473 RESID 30 (G): CA 44.470 44.470 44.546 -0.076 RESID 30 (G): H 7.900 7.900 7.751 0.149 RESID 31 (H): N 120.071 120.071 120.522 -0.451 RESID 31 (H): HA 4.835 4.835 4.668 0.167 RESID 31 (H): C 174.690 174.690 174.681 0.009 RESID 31 (H): CA 55.940 55.940 56.342 -0.402 RESID 31 (H): CB 32.220 32.220 30.548 1.672 RESID 31 (H): H 7.556 7.556 7.860 -0.304 RESID 32 (K): N 122.416 122.416 122.516 -0.100 RESID 32 (K): HA 4.729 4.729 4.297 0.432 RESID 32 (K): C 174.518 174.518 174.831 -0.313 RESID 32 (K): CA 54.906 54.906 57.037 -2.131 RESID 32 (K): CB 32.927 32.927 33.489 -0.562 RESID 33 (A): N 130.747 130.747 127.368 3.379 RESID 33 (A): HA 5.841 5.841 5.417 0.424 RESID 33 (A): C 175.582 175.582 176.172 -0.590 RESID 33 (A): CA 50.024 50.024 51.105 -1.081 RESID 33 (A): CB 22.439 22.439 22.604 -0.165 RESID 33 (A): H 8.813 8.813 8.343 0.470 RESID 34 (T): N 117.711 117.711 118.437 -0.726 RESID 34 (T): HA 4.360 4.360 4.618 -0.258 RESID 34 (T): C 171.283 171.283 173.094 -1.811 RESID 34 (T): CA 61.832 61.832 61.810 0.022 RESID 34 (T): CB 71.968 71.968 71.342 0.626 RESID 34 (T): H 7.793 7.793 8.486 -0.693 RESID 35 (V): N 127.185 127.185 126.212 0.973 RESID 35 (V): HA 4.159 4.159 4.445 -0.286 RESID 35 (V): C 174.646 174.646 174.546 0.100 RESID 35 (V): CA 62.061 62.061 61.076 0.985 RESID 35 (V): CB 32.673 32.673 33.128 -0.455 RESID 35 (V): H 8.468 8.468 8.659 -0.191 RESID 36 (F): N 128.203 128.203 126.483 1.720 RESID 36 (F): HA 4.551 4.551 4.779 -0.228 RESID 36 (F): C 174.274 174.274 175.430 -1.156 RESID 36 (F): CA 57.868 57.868 57.390 0.478 RESID 36 (F): CB 40.423 40.423 40.279 0.144 RESID 36 (F): H 9.135 9.135 8.680 0.455 RESID 37 (E): N 124.111 124.111 122.502 1.609 RESID 37 (E): HA 4.450 4.450 4.079 0.371 RESID 37 (E): C 176.015 176.015 176.089 -0.074 RESID 37 (E): CA 55.617 55.617 58.903 -3.286 RESID 37 (E): CB 31.744 31.744 30.319 1.425 RESID 38 (D): N 121.124 121.124 117.357 3.767 RESID 38 (D): HA 4.897 4.897 5.130 -0.233 RESID 38 (D): C 174.013 174.013 173.977 0.036 RESID 38 (D): CA 54.494 54.494 50.911 3.583 RESID 38 (D): CB 40.735 40.735 41.357 -0.622 RESID 39 (P): HA 4.646 4.646 4.815 -0.169 RESID 39 (P): C 176.323 176.323 176.285 0.038 RESID 39 (P): CA 63.233 63.233 63.036 0.197 RESID 39 (P): CB 34.473 34.473 33.792 0.681 RESID 40 (E): N 119.725 119.725 118.148 1.577 RESID 40 (E): HA 4.719 4.719 4.651 0.068 RESID 40 (E): C 177.896 177.896 177.522 0.374 RESID 40 (E): CA 53.830 53.830 54.754 -0.924 RESID 40 (E): CB 33.505 33.505 33.096 0.409 RESID 41 (L): N 124.500 124.500 123.514 0.986 RESID 41 (L): HA 3.899 3.899 4.065 -0.166 RESID 41 (L): C 178.785 178.785 177.908 0.877 RESID 41 (L): CA 58.544 58.544 58.646 -0.102 RESID 41 (L): CB 41.674 41.674 41.763 -0.089 RESID 41 (L): H 9.202 9.202 8.993 0.209 RESID 42 (S): N 111.207 111.207 112.490 -1.283 RESID 42 (S): HA 4.013 4.013 4.256 -0.243 RESID 42 (S): C 176.393 176.393 175.376 1.017 RESID 42 (S): CA 61.564 61.564 60.515 1.049 RESID 42 (S): CB 60.532 60.532 62.628 -2.096 RESID 42 (S): H 8.412 8.412 8.365 0.047 RESID 43 (D): N 120.569 120.569 121.494 -0.925 RESID 43 (D): HA 4.460 4.460 4.573 -0.113 RESID 43 (D): C 176.219 176.219 176.342 -0.123 RESID 43 (D): CA 56.920 56.920 55.699 1.221 RESID 43 (D): CB 42.830 42.830 40.630 2.200 RESID 44 (W): N 119.197 119.197 121.265 -2.068 RESID 44 (W): HA 4.215 4.215 4.519 -0.304 RESID 44 (W): C 177.212 177.212 178.258 -1.046 RESID 44 (W): CA 59.458 59.458 58.520 0.938 RESID 44 (W): CB 30.394 30.394 30.312 0.082 RESID 44 (W): H 7.441 7.441 7.399 0.042 RESID 45 (L): N 115.001 115.001 122.461 -7.460 RESID 45 (L): HA 4.175 4.175 4.124 0.051 RESID 45 (L): C 176.359 176.359 176.040 0.319 RESID 45 (L): CA 59.501 59.501 59.979 -0.478 RESID 45 (L): CB 39.363 39.363 39.642 -0.279 RESID 45 (L): H 7.590 7.590 8.664 -1.074 RESID 46 (P): HA 4.373 4.373 4.229 0.144 RESID 46 (P): C 176.821 176.821 176.742 0.079 RESID 46 (P): CA 65.173 65.173 64.490 0.683 RESID 46 (P): CB 31.628 31.628 30.888 0.740 RESID 47 (Y): N 114.318 114.318 115.774 -1.456 RESID 47 (Y): HA 4.147 4.147 4.721 -0.574 RESID 47 (Y): C 175.807 175.807 177.089 -1.282 RESID 47 (Y): CA 59.193 59.193 57.383 1.810 RESID 47 (Y): CB 38.091 38.091 38.907 -0.816 RESID 47 (Y): H 8.276 8.276 8.170 0.106 RESID 48 (Q): N 117.482 117.482 121.061 -3.579 RESID 48 (Q): HA 3.875 3.875 4.054 -0.179 RESID 48 (Q): C 174.396 174.396 176.223 -1.827 RESID 48 (Q): CA 60.000 60.000 58.544 1.456 RESID 48 (Q): CB 30.961 30.961 28.468 2.493 RESID 48 (Q): H 7.313 7.313 7.604 -0.291 RESID 49 (D): N 115.298 115.298 115.017 0.281 RESID 49 (D): HA 4.703 4.703 4.910 -0.207 RESID 49 (D): C 176.365 176.365 174.964 1.401 RESID 49 (D): CA 51.804 51.804 52.887 -1.083 RESID 49 (D): CB 40.204 40.204 40.956 -0.753 RESID 50 (K): N 124.506 124.506 118.775 5.731 RESID 50 (K): HA 4.593 4.593 4.794 -0.201 RESID 50 (K): C 173.073 173.073 175.219 -2.146 RESID 50 (K): CA 54.603 54.603 55.206 -0.603 RESID 50 (K): CB 33.504 33.504 34.483 -0.980 RESID 51 (Y): N 119.088 119.088 116.655 2.433 RESID 51 (Y): HA 6.079 6.079 5.542 0.537 RESID 51 (Y): C 175.893 175.893 175.549 0.344 RESID 51 (Y): CA 56.407 56.407 57.355 -0.948 RESID 51 (Y): CB 42.658 42.658 42.496 0.162 RESID 51 (Y): H 7.772 7.772 7.860 -0.088 RESID 52 (V): N 112.744 112.744 114.560 -1.816 RESID 52 (V): HA 5.485 5.485 5.098 0.387 RESID 52 (V): C 173.932 173.932 173.693 0.239 RESID 52 (V): CA 58.843 58.843 60.223 -1.380 RESID 52 (V): CB 36.318 36.318 36.025 0.293 RESID 52 (V): H 8.636 8.636 8.874 -0.238 RESID 53 (L): N 124.951 124.951 120.399 4.552 RESID 53 (L): HA 4.902 4.902 5.442 -0.540 RESID 53 (L): C 175.011 175.011 174.155 0.856 RESID 53 (L): CA 52.768 52.768 54.459 -1.691 RESID 53 (L): CB 45.254 45.254 46.494 -1.240 RESID 53 (L): H 9.163 9.163 8.976 0.187 RESID 54 (V): N 128.590 128.590 123.380 5.210 RESID 54 (V): HA 4.427 4.427 4.696 -0.269 RESID 54 (V): C 173.920 173.920 174.517 -0.597 RESID 54 (V): CA 62.000 62.000 61.467 0.533 RESID 54 (V): CB 32.659 32.659 34.075 -1.416 RESID 54 (V): H 8.635 8.635 8.733 -0.098 RESID 55 (V): N 128.366 128.366 127.928 0.438 RESID 55 (V): HA 5.130 5.130 4.888 0.242 RESID 55 (V): C 174.780 174.780 174.778 0.002 RESID 55 (V): CA 59.759 59.759 60.783 -1.024 RESID 55 (V): CB 32.870 32.870 31.969 0.901 RESID 55 (V): H 8.592 8.592 9.043 -0.451 RESID 56 (T): N 117.480 117.480 123.181 -5.701 RESID 56 (T): HA 6.170 6.170 5.038 1.132 RESID 56 (T): C 172.940 172.940 174.122 -1.182 RESID 56 (T): CA 58.470 58.470 61.281 -2.811 RESID 56 (T): CB 70.116 70.116 72.121 -2.005 RESID 56 (T): H 8.400 8.400 8.688 -0.288 RESID 57 (S): N 127.922 127.922 120.995 6.927 RESID 57 (S): HA 5.474 5.474 4.824 0.650 RESID 57 (S): C 173.902 173.902 173.688 0.214 RESID 57 (S): CA 56.692 56.692 57.955 -1.263 RESID 57 (S): CB 64.142 64.142 64.205 -0.063 RESID 57 (S): H 8.061 8.061 9.121 -1.060 RESID 58 (T): N 108.858 108.858 114.248 -5.390 RESID 58 (T): HA 4.441 4.441 5.014 -0.573 RESID 58 (T): C 172.910 172.910 173.874 -0.964 RESID 58 (T): CA 62.079 62.079 61.353 0.726 RESID 58 (T): CB 72.387 72.387 71.395 0.992 RESID 58 (T): H 6.312 6.312 8.018 -1.706 RESID 59 (T): N 122.985 122.985 116.501 6.484 RESID 59 (T): HA 3.349 3.349 4.613 -1.264 RESID 59 (T): C 172.660 172.660 174.121 -1.461 RESID 59 (T): CA 58.528 58.528 60.260 -1.732 RESID 59 (T): CB 69.981 69.981 71.047 -1.066 RESID 59 (T): H 8.799 8.799 8.865 -0.066 RESID 60 (G): N 107.060 107.060 109.811 -2.751 RESID 60 (G): C 175.153 175.153 174.399 0.754 RESID 60 (G): CA 47.536 47.536 46.680 0.856 RESID 60 (G): H 8.141 8.141 8.800 -0.659 RESID 61 (Q): N 121.782 121.782 115.649 6.133 RESID 61 (Q): HA 4.443 4.443 3.819 0.624 RESID 61 (Q): C 175.766 175.766 175.192 0.574 RESID 61 (Q): CA 55.634 55.634 56.174 -0.540 RESID 61 (Q): CB 27.455 27.455 28.192 -0.737 RESID 61 (Q): H 8.979 8.979 8.220 0.759 RESID 62 (G): N 107.952 107.952 103.616 4.336 RESID 62 (G): C 173.048 173.048 173.509 -0.461 RESID 62 (G): CA 46.231 46.231 44.858 1.373 RESID 62 (G): H 8.212 8.212 8.030 0.182 RESID 63 (D): N 120.902 120.902 119.526 1.376 RESID 63 (D): HA 4.626 4.626 5.205 -0.579 RESID 63 (D): C 175.914 175.914 175.560 0.354 RESID 63 (D): CA 53.562 53.562 52.970 0.592 RESID 63 (D): CB 43.298 43.298 45.001 -1.702 RESID 64 (L): N 120.919 120.919 122.395 -1.476 RESID 64 (L): HA 4.270 4.270 4.125 0.145 RESID 64 (L): C 173.858 173.858 174.829 -0.971 RESID 64 (L): CA 52.798 52.798 55.257 -2.459 RESID 64 (L): CB 42.116 42.116 41.293 0.823 RESID 64 (L): H 8.228 8.228 7.968 0.260 RESID 65 (P): HA 4.101 4.101 4.267 -0.166 RESID 65 (P): C 176.766 176.766 177.140 -0.374 RESID 65 (P): CA 62.595 62.595 62.874 -0.279 RESID 65 (P): CB 32.509 32.509 32.358 0.151 RESID 66 (D): N 122.708 122.708 121.993 0.715 RESID 66 (D): HA 4.163 4.163 4.340 -0.177 RESID 66 (D): C 178.411 178.411 177.029 1.382 RESID 66 (D): CA 57.800 57.800 56.184 1.616 RESID 66 (D): CB 40.476 40.476 40.779 -0.303 RESID 67 (S): N 112.123 112.123 112.981 -0.858 RESID 67 (S): HA 4.295 4.295 4.383 -0.088 RESID 67 (S): C 175.629 175.629 174.616 1.013 RESID 67 (S): CA 60.793 60.793 60.539 0.254 RESID 67 (S): CB 64.140 64.140 63.531 0.609 RESID 67 (S): H 8.516 8.516 8.148 0.368 RESID 68 (I): N 121.520 121.520 119.689 1.831 RESID 68 (I): HA 5.116 5.116 4.356 0.760 RESID 68 (I): C 174.838 174.838 175.661 -0.823 RESID 68 (I): CA 60.748 60.748 60.918 -0.170 RESID 68 (I): CB 43.018 43.018 39.298 3.720 RESID 68 (I): H 7.964 7.964 8.068 -0.104 RESID 69 (V): N 126.643 126.643 123.078 3.565 RESID 69 (V): HA 3.690 3.690 3.825 -0.135 RESID 69 (V): C 174.622 174.622 174.971 -0.349 RESID 69 (V): CA 68.856 68.856 68.777 0.079 RESID 69 (V): CB 29.982 29.982 28.666 1.316 RESID 69 (V): H 7.385 7.385 7.626 -0.241 RESID 70 (P): HA 4.278 4.278 4.423 -0.145 RESID 70 (P): C 180.963 180.963 178.799 2.164 RESID 70 (P): CA 66.590 66.590 65.561 1.029 RESID 70 (P): CB 30.902 30.902 31.196 -0.294 RESID 71 (L): N 119.953 119.953 120.834 -0.881 RESID 71 (L): HA 3.817 3.817 4.127 -0.310 RESID 71 (L): C 176.465 176.465 178.036 -1.571 RESID 71 (L): CA 158.320 158.320 57.717 100.604 RESID 71 (L): CB 41.354 41.354 41.872 -0.518 RESID 71 (L): H 7.927 7.927 7.683 0.244 RESID 72 (F): N 120.155 120.155 120.265 -0.110 RESID 72 (F): HA 3.179 3.179 3.729 -0.550 RESID 72 (F): C 176.121 176.121 177.088 -0.967 RESID 72 (F): CA 62.036 62.036 61.898 0.139 RESID 72 (F): CB 39.907 39.907 39.129 0.778 RESID 72 (F): H 7.990 7.990 8.707 -0.717 RESID 73 (Q): N 116.352 116.352 117.001 -0.649 RESID 73 (Q): HA 3.539 3.539 3.857 -0.318 RESID 73 (Q): C 177.978 177.978 178.751 -0.773 RESID 73 (Q): CA 58.269 58.269 58.468 -0.199 RESID 73 (Q): CB 28.275 28.275 27.819 0.456 RESID 73 (Q): H 9.016 9.016 8.807 0.209 RESID 74 (G): N 107.774 107.774 108.329 -0.555 RESID 74 (G): C 175.863 175.863 176.307 -0.444 RESID 74 (G): CA 47.371 47.371 46.670 0.701 RESID 74 (G): H 8.024 8.024 7.648 0.376 RESID 75 (I): N 124.254 124.254 122.710 1.544 RESID 75 (I): HA 3.050 3.050 3.352 -0.302 RESID 75 (I): C 178.632 178.632 177.160 1.472 RESID 75 (I): CA 65.480 65.480 64.898 0.582 RESID 75 (I): CB 38.040 38.040 37.325 0.715 RESID 75 (I): H 8.212 8.212 8.180 0.032 RESID 76 (K): N 119.953 119.953 120.008 -0.055 RESID 76 (K): HA 3.304 3.304 3.604 -0.300 RESID 76 (K): C 177.897 177.897 178.255 -0.358 RESID 76 (K): CA 59.880 59.880 59.770 0.110 RESID 76 (K): CB 32.340 32.340 31.944 0.396 RESID 77 (D): N 115.846 115.846 116.336 -0.490 RESID 77 (D): HA 4.485 4.485 4.485 0.000 RESID 77 (D): C 178.849 178.849 177.933 0.916 RESID 77 (D): CA 56.370 56.370 56.198 0.172 RESID 77 (D): CB 41.310 41.310 41.108 0.202 RESID 78 (S): N 113.177 113.177 115.224 -2.047 RESID 78 (S): HA 4.743 4.743 4.381 0.362 RESID 78 (S): C 174.649 174.649 175.366 -0.717 RESID 78 (S): CA 64.730 64.730 60.612 4.117 RESID 78 (S): CB 60.090 60.090 63.880 -3.790 RESID 78 (S): H 8.277 8.277 8.077 0.200 RESID 79 (L): N 121.498 121.498 120.985 0.513 RESID 79 (L): HA 4.834 4.834 4.410 0.424 RESID 79 (L): C 176.270 176.270 179.135 -2.865 RESID 79 (L): CA 54.140 54.140 55.972 -1.832 RESID 79 (L): CB 39.170 39.170 42.589 -3.419 RESID 79 (L): H 7.010 7.010 7.903 -0.893 RESID 80 (G): N 109.713 109.713 108.206 1.507 RESID 80 (G): C 173.710 173.710 174.350 -0.640 RESID 80 (G): CA 46.360 46.360 46.508 -0.148 RESID 80 (G): H 7.500 7.500 8.025 -0.525 RESID 81 (F): N 122.163 122.163 120.197 1.966 RESID 81 (F): HA 5.052 5.052 4.657 0.395 RESID 81 (F): C 174.406 174.406 172.709 1.697 RESID 81 (F): CA 57.290 57.290 58.171 -0.881 RESID 81 (F): CB 40.680 40.680 41.175 -0.495 RESID 81 (F): H 8.005 8.005 7.796 0.209 RESID 82 (Q): N 126.999 126.999 124.992 2.007 RESID 82 (Q): HA 4.886 4.886 4.672 0.214 RESID 82 (Q): C 172.761 172.761 174.222 -1.461 RESID 82 (Q): CA 54.270 54.270 53.921 0.349 RESID 82 (Q): CB 32.570 32.570 29.831 2.740 RESID 82 (Q): H 9.563 9.563 8.829 0.734 RESID 83 (P): HA 4.374 4.374 4.350 0.024 RESID 83 (P): C 178.201 178.201 177.013 1.188 RESID 83 (P): CA 63.796 63.796 64.309 -0.513 RESID 83 (P): CB 31.883 31.883 31.580 0.303 RESID 84 (N): N 117.556 117.556 115.556 2.000 RESID 84 (N): HA 4.782 4.782 4.466 0.316 RESID 84 (N): C 173.437 173.437 174.882 -1.445 RESID 84 (N): CA 52.580 52.580 53.729 -1.149 RESID 84 (N): CB 39.390 39.390 38.721 0.669 RESID 84 (N): H 8.535 8.535 7.869 0.666 RESID 85 (L): N 125.064 125.064 120.501 4.563 RESID 85 (L): HA 4.041 4.041 4.358 -0.317 RESID 85 (L): C 175.826 175.826 175.321 0.505 RESID 85 (L): CA 55.888 55.888 55.241 0.647 RESID 85 (L): CB 42.451 42.451 43.055 -0.604 RESID 85 (L): H 7.241 7.241 7.701 -0.460 RESID 86 (R): N 129.319 129.319 123.071 6.248 RESID 86 (R): HA 5.776 5.776 5.250 0.526 RESID 86 (R): C 175.521 175.521 175.190 0.331 RESID 86 (R): CA 54.547 54.547 54.980 -0.433 RESID 86 (R): CB 32.947 32.947 34.017 -1.070 RESID 87 (Y): N 118.245 118.245 118.754 -0.509 RESID 87 (Y): HA 6.749 6.749 6.167 0.582 RESID 87 (Y): C 172.904 172.904 173.802 -0.898 RESID 87 (Y): CA 55.258 55.258 56.534 -1.276 RESID 87 (Y): CB 44.978 44.978 41.259 3.719 RESID 87 (Y): H 8.870 8.870 8.115 0.755 RESID 88 (G): N 108.645 108.645 104.155 4.490 RESID 88 (G): C 172.706 172.706 171.768 0.938 RESID 88 (G): CA 43.718 43.718 44.409 -0.691 RESID 88 (G): H 8.960 8.960 8.284 0.676 RESID 89 (V): N 118.644 118.644 120.106 -1.462 RESID 89 (V): HA 5.062 5.062 4.816 0.246 RESID 89 (V): C 173.120 173.120 174.021 -0.901 RESID 89 (V): CA 60.900 60.900 60.733 0.167 RESID 89 (V): CB 36.482 36.482 35.496 0.986 RESID 89 (V): H 7.542 7.542 8.614 -1.072 RESID 90 (I): N 125.753 125.753 125.915 -0.162 RESID 90 (I): HA 3.872 3.872 4.175 -0.303 RESID 90 (I): C 172.415 172.415 173.638 -1.223 RESID 90 (I): CA 60.913 60.913 59.719 1.194 RESID 90 (I): CB 39.908 39.908 39.426 0.482 RESID 90 (I): H 8.791 8.791 8.978 -0.187 RESID 91 (A): N 130.575 130.575 129.835 0.740 RESID 91 (A): HA 5.085 5.085 5.559 -0.474 RESID 91 (A): C 174.101 174.101 174.893 -0.792 RESID 91 (A): CA 48.820 48.820 49.094 -0.274 RESID 91 (A): CB 22.050 22.050 22.788 -0.738 RESID 91 (A): H 9.323 9.323 9.023 0.300 RESID 92 (L): N 125.621 125.621 122.109 3.512 RESID 92 (L): HA 4.746 4.746 5.149 -0.403 RESID 92 (L): C 178.320 178.320 175.283 3.037 RESID 92 (L): CA 56.910 56.910 53.231 3.679 RESID 92 (L): CB 43.450 43.450 46.068 -2.618 RESID 92 (L): H 8.038 8.038 8.475 -0.437 RESID 93 (G): N 112.841 112.841 109.971 2.870 RESID 93 (G): C 174.247 174.247 171.564 2.683 RESID 93 (G): CA 46.810 46.810 45.974 0.836 RESID 93 (G): H 8.693 8.693 8.404 0.289 RESID 94 (D): N 123.084 123.084 121.032 2.052 RESID 94 (D): HA 5.598 5.598 5.651 -0.053 RESID 94 (D): C 176.405 176.405 177.301 -0.896 RESID 94 (D): CA 54.740 54.740 52.620 2.120 RESID 94 (D): CB 43.760 43.760 44.253 -0.493 RESID 95 (S): N 126.113 126.113 119.957 6.156 RESID 95 (S): HA 3.913 3.913 4.016 -0.103 RESID 95 (S): C 175.379 175.379 175.312 0.067 RESID 95 (S): CA 60.450 60.450 60.260 0.190 RESID 95 (S): CB 61.450 61.450 62.819 -1.369 RESID 95 (S): H 9.350 9.350 9.492 -0.142 RESID 96 (S): N 120.350 120.350 117.172 3.178 RESID 96 (S): HA 4.095 4.095 4.226 -0.131 RESID 96 (S): C 174.154 174.154 173.681 0.473 RESID 96 (S): CA 60.532 60.532 60.255 0.277 RESID 96 (S): CB 62.714 62.714 63.162 -0.448 RESID 96 (S): H 9.232 9.232 8.463 0.769 RESID 97 (Y): N 121.261 121.261 117.550 3.711 RESID 97 (Y): HA 4.317 4.317 4.657 -0.340 RESID 97 (Y): C 175.741 175.741 176.107 -0.366 RESID 97 (Y): CA 57.308 57.308 57.049 0.259 RESID 97 (Y): CB 38.578 38.578 40.797 -2.219 RESID 97 (Y): H 7.867 7.867 7.369 0.498 RESID 98 (V): N 119.295 119.295 122.404 -3.109 RESID 98 (V): HA 3.880 3.880 3.910 -0.030 RESID 98 (V): C 177.551 177.551 176.609 0.942 RESID 98 (V): CA 65.000 65.000 64.123 0.877 RESID 98 (V): CB 31.975 31.975 32.078 -0.103 RESID 98 (V): H 8.287 8.287 8.705 -0.418 RESID 99 (N): N 118.985 118.985 118.491 0.494 RESID 99 (N): HA 5.057 5.057 4.757 0.300 RESID 99 (N): C 177.463 177.463 174.107 3.356 RESID 99 (N): CA 52.526 52.526 52.528 -0.002 RESID 99 (N): CB 37.406 37.406 36.600 0.806 RESID 99 (N): H 8.312 8.312 8.614 -0.302 RESID 100 (F): N 127.036 127.036 123.314 3.722 RESID 100 (F): HA 5.103 5.103 4.463 0.640 RESID 100 (F): C 175.806 175.806 175.987 -0.181 RESID 100 (F): CA 57.180 57.180 59.227 -2.047 RESID 100 (F): CB 39.179 39.179 39.363 -0.184 RESID 100 (F): H 8.144 8.144 7.766 0.378 RESID 101 (C): N 120.536 120.536 123.573 -3.037 RESID 101 (C): HA 3.505 3.505 3.882 -0.377 RESID 101 (C): C 175.061 175.061 175.437 -0.376 RESID 101 (C): CA 63.460 63.460 59.884 3.576 RESID 101 (C): CB 25.123 25.123 25.221 -0.098 RESID 101 (C): H 9.459 9.459 8.890 0.569 RESID 102 (N): N 115.763 115.763 119.070 -3.307 RESID 102 (N): HA 4.222 4.222 4.424 -0.202 RESID 102 (N): C 177.024 177.024 176.788 0.236 RESID 102 (N): CA 56.919 56.919 55.848 1.071 RESID 102 (N): CB 39.207 39.207 38.573 0.634 RESID 102 (N): H 7.188 7.188 8.196 -1.008 RESID 103 (G): N 109.259 109.259 105.873 3.386 RESID 103 (G): C 174.936 174.936 175.955 -1.019 RESID 103 (G): CA 46.868 46.868 46.767 0.101 RESID 103 (G): H 9.310 9.310 8.046 1.264 RESID 104 (G): N 107.133 107.133 109.431 -2.298 RESID 104 (G): C 174.918 174.918 175.791 -0.873 RESID 104 (G): CA 47.125 47.125 45.760 1.365 RESID 104 (G): H 6.864 6.864 7.776 -0.912 RESID 105 (K): N 120.477 120.477 123.203 -2.726 RESID 105 (K): HA 3.909 3.909 4.041 -0.132 RESID 105 (K): C 179.483 179.483 179.145 0.338 RESID 105 (K): CA 60.559 60.559 59.637 0.922 RESID 105 (K): CB 32.086 32.086 32.231 -0.145 RESID 106 (Q): N 119.776 119.776 118.054 1.722 RESID 106 (Q): HA 4.176 4.176 4.056 0.120 RESID 106 (Q): C 179.395 179.395 178.183 1.212 RESID 106 (Q): CA 59.116 59.116 59.062 0.054 RESID 106 (Q): CB 29.337 29.337 28.602 0.735 RESID 106 (Q): H 8.516 8.516 8.531 -0.015 RESID 107 (F): N 123.271 123.271 120.223 3.048 RESID 107 (F): HA 4.212 4.212 4.395 -0.183 RESID 107 (F): C 178.316 178.316 177.248 1.068 RESID 107 (F): CA 62.570 62.570 60.806 1.764 RESID 107 (F): CB 39.919 39.919 39.261 0.658 RESID 107 (F): H 7.746 7.746 7.778 -0.032 RESID 108 (D): N 117.940 117.940 120.868 -2.928 RESID 108 (D): HA 4.377 4.377 4.457 -0.080 RESID 108 (D): C 177.416 177.416 178.327 -0.911 RESID 108 (D): CA 58.469 58.469 57.528 0.941 RESID 108 (D): CB 44.090 44.090 41.008 3.082 RESID 109 (A): N 118.985 118.985 122.291 -3.306 RESID 109 (A): HA 4.060 4.060 4.038 0.022 RESID 109 (A): C 180.599 180.599 179.383 1.216 RESID 109 (A): CA 55.118 55.118 55.123 -0.005 RESID 109 (A): CB 18.137 18.137 18.632 -0.495 RESID 109 (A): H 8.290 8.290 8.186 0.104 RESID 110 (L): N 120.842 120.842 120.061 0.781 RESID 110 (L): HA 4.086 4.086 3.771 0.315 RESID 110 (L): C 177.909 177.909 178.615 -0.706 RESID 110 (L): CA 57.797 57.797 57.645 0.152 RESID 110 (L): CB 41.679 41.679 41.589 0.090 RESID 110 (L): H 7.749 7.749 7.828 -0.079 RESID 111 (L): N 117.658 117.658 115.277 2.381 RESID 111 (L): HA 3.713 3.713 3.844 -0.131 RESID 111 (L): C 179.924 179.924 179.009 0.915 RESID 111 (L): CA 58.212 58.212 57.011 1.202 RESID 111 (L): CB 38.962 38.962 41.029 -2.067 RESID 111 (L): H 7.737 7.737 7.335 0.402 RESID 112 (Q): N 119.073 119.073 119.314 -0.241 RESID 112 (Q): HA 4.142 4.142 4.176 -0.034 RESID 112 (Q): C 181.257 181.257 179.113 2.144 RESID 112 (Q): CA 58.985 58.985 58.810 0.175 RESID 112 (Q): CB 29.368 29.368 28.392 0.976 RESID 112 (Q): H 8.462 8.462 7.909 0.553 RESID 113 (E): N 123.470 123.470 118.984 4.486 RESID 113 (E): HA 4.193 4.193 4.071 0.122 RESID 113 (E): C 178.068 178.068 177.286 0.782 RESID 113 (E): CA 59.243 59.243 58.889 0.354 RESID 113 (E): CB 29.288 29.288 29.376 -0.088 RESID 114 (Q): N 117.862 117.862 115.449 2.413 RESID 114 (Q): HA 4.599 4.599 4.435 0.164 RESID 114 (Q): C 174.545 174.545 175.643 -1.098 RESID 114 (Q): CA 56.487 56.487 54.604 1.883 RESID 114 (Q): CB 25.764 25.764 27.911 -2.147 RESID 114 (Q): H 7.510 7.510 7.397 0.113 RESID 115 (S): N 109.754 109.754 113.181 -3.427 RESID 115 (S): HA 4.193 4.193 4.073 0.120 RESID 115 (S): C 172.384 172.384 173.827 -1.443 RESID 115 (S): CA 60.405 60.405 59.043 1.362 RESID 115 (S): CB 61.365 61.365 62.079 -0.714 RESID 115 (S): H 7.942 7.942 8.146 -0.204 RESID 116 (A): N 121.647 121.647 123.469 -1.822 RESID 116 (A): HA 4.803 4.803 4.325 0.478 RESID 116 (A): C 176.827 176.827 177.240 -0.413 RESID 116 (A): CA 51.772 51.772 52.788 -1.016 RESID 116 (A): CB 21.370 21.370 19.800 1.570 RESID 116 (A): H 7.798 7.798 7.894 -0.096 RESID 117 (Q): N 118.679 118.679 121.078 -2.399 RESID 117 (Q): HA 4.611 4.611 4.623 -0.012 RESID 117 (Q): C 173.863 173.863 175.059 -1.196 RESID 117 (Q): CA 54.672 54.672 54.588 0.084 RESID 117 (Q): CB 30.843 30.843 29.774 1.069 RESID 117 (Q): H 8.591 8.591 8.891 -0.300 RESID 118 (R): N 128.711 128.711 125.811 2.900 RESID 118 (R): HA 3.359 3.359 3.949 -0.590 RESID 118 (R): C 176.859 176.859 176.031 0.828 RESID 118 (R): CA 56.149 56.149 57.015 -0.866 RESID 118 (R): CB 30.320 30.320 30.115 0.205 RESID 119 (V): N 132.609 132.609 128.508 4.101 RESID 119 (V): HA 4.128 4.128 4.332 -0.204 RESID 119 (V): C 176.801 176.801 174.391 2.410 RESID 119 (V): CA 62.278 62.278 61.315 0.963 RESID 119 (V): CB 32.689 32.689 30.001 2.688 RESID 119 (V): H 9.568 9.568 8.706 0.862 RESID 120 (G): N 116.879 116.879 107.923 8.956 RESID 120 (G): C 172.806 172.806 172.313 0.493 RESID 120 (G): CA 44.087 44.087 45.227 -1.140 RESID 120 (G): H 8.771 8.771 7.299 1.472 RESID 121 (E): N 119.353 119.353 119.583 -0.230 RESID 121 (E): HA 4.671 4.671 4.762 -0.091 RESID 121 (E): C 177.354 177.354 175.914 1.440 RESID 121 (E): CA 54.568 54.568 55.096 -0.527 RESID 121 (E): CB 31.658 31.658 32.714 -1.056 RESID 122 (M): N 123.600 123.600 124.526 -0.926 RESID 122 (M): HA 4.469 4.469 4.834 -0.365 RESID 122 (M): C 175.555 175.555 175.497 0.058 RESID 122 (M): CA 56.925 56.925 56.112 0.813 RESID 122 (M): CB 34.256 34.256 33.538 0.718 RESID 122 (M): H 8.917 8.917 8.663 0.254 RESID 123 (L): N 130.351 130.351 127.157 3.194 RESID 123 (L): HA 4.348 4.348 4.491 -0.143 RESID 123 (L): C 173.492 173.492 174.626 -1.134 RESID 123 (L): CA 53.800 53.800 54.050 -0.249 RESID 123 (L): CB 41.185 41.185 42.647 -1.462 RESID 123 (L): H 7.667 7.667 8.274 -0.607 RESID 124 (L): N 127.925 127.925 127.094 0.831 RESID 124 (L): HA 5.059 5.059 4.696 0.363 RESID 124 (L): C 176.395 176.395 176.208 0.187 RESID 124 (L): CA 54.190 54.190 53.340 0.850 RESID 124 (L): CB 41.240 41.240 42.190 -0.950 RESID 124 (L): H 8.385 8.385 8.417 -0.032 RESID 125 (I): N 125.353 125.353 124.161 1.192 RESID 125 (I): HA 4.168 4.168 4.125 0.043 RESID 125 (I): C 173.620 173.620 174.484 -0.864 RESID 125 (I): CA 61.563 61.563 61.218 0.345 RESID 125 (I): CB 39.350 39.350 39.564 -0.214 RESID 125 (I): H 8.991 8.991 8.581 0.410 RESID 126 (D): N 126.912 126.912 127.550 -0.638 RESID 126 (D): HA 5.057 5.057 5.364 -0.307 RESID 126 (D): C 177.281 177.281 176.413 0.868 RESID 126 (D): CA 51.650 51.650 52.408 -0.758 RESID 126 (D): CB 42.040 42.040 42.725 -0.685 RESID 127 (A): N 131.253 131.253 130.351 0.902 RESID 127 (A): HA 4.319 4.319 4.445 -0.126 RESID 127 (A): C 178.727 178.727 178.164 0.563 RESID 127 (A): CA 54.820 54.820 54.216 0.604 RESID 127 (A): CB 19.130 19.130 19.036 0.094 RESID 127 (A): H 10.021 10.021 8.662 1.359 RESID 128 (S): N 111.765 111.765 112.344 -0.579 RESID 128 (S): HA 4.208 4.208 4.462 -0.254 RESID 128 (S): C 174.873 174.873 174.618 0.255 RESID 128 (S): CA 62.010 62.010 60.337 1.673 RESID 128 (S): CB 63.330 63.330 63.561 -0.231 RESID 128 (S): H 8.402 8.402 8.278 0.124 RESID 129 (E): N 119.983 119.983 119.694 0.289 RESID 129 (E): HA 4.474 4.474 4.405 0.069 RESID 129 (E): C 176.030 176.030 175.816 0.214 RESID 129 (E): CA 56.407 56.407 56.523 -0.116 RESID 129 (E): CB 32.430 32.430 31.841 0.589 RESID 130 (N): N 116.806 116.806 118.325 -1.519 RESID 130 (N): HA 5.245 5.245 5.087 0.158 RESID 130 (N): C 171.685 171.685 173.559 -1.874 RESID 130 (N): CA 51.020 51.020 50.576 0.444 RESID 130 (N): CB 40.180 40.180 39.895 0.285 RESID 130 (N): H 8.440 8.440 8.144 0.296 RESID 131 (P): HA 4.564 4.564 4.486 0.078 RESID 131 (P): C 176.382 176.382 176.123 0.259 RESID 131 (P): CA 63.853 63.853 63.243 0.610 RESID 131 (P): CB 32.247 32.247 32.230 0.017 RESID 132 (E): N 120.155 120.155 119.737 0.418 RESID 132 (E): HA 5.107 5.107 4.753 0.354 RESID 132 (E): C 174.629 174.629 174.997 -0.368 RESID 132 (E): CA 53.055 53.055 53.424 -0.369 RESID 132 (E): CB 29.318 29.318 30.618 -1.300 RESID 133 (P): HA 4.000 4.000 4.399 -0.399 RESID 133 (P): C 177.798 177.798 178.605 -0.807 RESID 133 (P): CA 65.684 65.684 64.549 1.135 RESID 133 (P): CB 31.833 31.833 32.130 -0.297 RESID 134 (E): N 123.048 123.048 120.207 2.841 RESID 134 (E): HA 5.300 5.300 3.991 1.309 RESID 134 (E): C 178.429 178.429 178.553 -0.124 RESID 134 (E): CA 57.494 57.494 60.025 -2.531 RESID 134 (E): CB 26.760 26.760 29.395 -2.635 RESID 135 (T): N 113.971 113.971 111.102 2.869 RESID 135 (T): HA 4.176 4.176 4.220 -0.044 RESID 135 (T): C 176.490 176.490 176.212 0.278 RESID 135 (T): CA 64.979 64.979 65.170 -0.191 RESID 135 (T): CB 69.064 69.064 68.487 0.577 RESID 135 (T): H 8.025 8.025 7.818 0.207 RESID 136 (E): N 119.297 119.297 120.129 -0.832 RESID 136 (E): HA 4.600 4.600 4.491 0.109 RESID 136 (E): C 178.528 178.528 177.171 1.357 RESID 136 (E): CA 56.407 56.407 57.612 -1.205 RESID 136 (E): CB 32.221 32.221 30.693 1.528 RESID 137 (S): N 117.339 117.339 114.526 2.813 RESID 137 (S): HA 4.019 4.019 4.737 -0.718 RESID 137 (S): C 175.727 175.727 175.631 0.096 RESID 137 (S): CA 62.337 62.337 60.479 1.858 RESID 137 (S): CB 61.527 61.527 64.459 -2.932 RESID 137 (S): H 8.905 8.905 7.871 1.034 RESID 138 (N): N 124.278 124.278 121.397 2.881 RESID 138 (N): HA 4.621 4.621 4.683 -0.062 RESID 138 (N): C 175.787 175.787 175.143 0.644 RESID 138 (N): CA 57.690 57.690 57.642 0.048 RESID 138 (N): CB 34.196 34.196 36.211 -2.015 RESID 138 (N): H 8.481 8.481 8.733 -0.252 RESID 139 (P): HA 4.469 4.469 4.396 0.073 RESID 139 (P): C 180.133 180.133 178.710 1.423 RESID 139 (P): CA 65.698 65.698 65.564 0.134 RESID 139 (P): CB 30.591 30.591 31.532 -0.941 RESID 140 (W): N 120.294 120.294 121.170 -0.876 RESID 140 (W): HA 4.341 4.341 4.427 -0.086 RESID 140 (W): C 179.336 179.336 178.081 1.255 RESID 140 (W): CA 62.303 62.303 61.169 1.135 RESID 140 (W): CB 30.884 30.884 29.518 1.366 RESID 140 (W): H 7.067 7.067 7.870 -0.803 RESID 141 (V): N 123.735 123.735 118.092 5.643 RESID 141 (V): HA 3.763 3.763 3.752 0.011 RESID 141 (V): C 177.493 177.493 178.562 -1.069 RESID 141 (V): CA 66.720 66.720 66.879 -0.159 RESID 141 (V): CB 31.420 31.420 31.191 0.229 RESID 141 (V): H 9.699 9.699 8.608 1.091 RESID 142 (E): N 120.710 120.710 119.362 1.348 RESID 142 (E): HA 3.752 3.752 4.179 -0.427 RESID 142 (E): C 178.906 178.906 178.628 0.278 RESID 142 (E): CA 59.516 59.516 59.479 0.037 RESID 142 (E): CB 29.579 29.579 29.510 0.069 RESID 143 (Q): N 115.452 115.452 120.118 -4.666 RESID 143 (Q): HA 4.333 4.333 4.065 0.268 RESID 143 (Q): C 177.691 177.691 177.252 0.439 RESID 143 (Q): CA 59.232 59.232 59.219 0.013 RESID 143 (Q): CB 28.564 28.564 29.071 -0.507 RESID 144 (W): N 127.610 127.610 122.331 5.279 RESID 144 (W): HA 3.355 3.355 4.022 -0.667 RESID 144 (W): C 178.191 178.191 178.822 -0.631 RESID 144 (W): CA 62.853 62.853 60.913 1.940 RESID 144 (W): CB 28.564 28.564 28.788 -0.224 RESID 144 (W): H 9.263 9.263 8.696 0.567 RESID 145 (G): N 129.700 129.700 104.876 24.824 RESID 145 (G): C 177.335 177.335 175.174 2.161 RESID 145 (G): CA 46.801 46.801 47.360 -0.559 RESID 145 (G): H 8.841 8.841 8.809 0.032 RESID 146 (T): N 111.360 111.360 114.339 -2.979 RESID 146 (T): HA 4.329 4.329 4.057 0.272 RESID 146 (T): C 175.550 175.550 175.570 -0.020 RESID 146 (T): CA 63.380 63.380 64.369 -0.989 RESID 146 (T): CB 69.764 69.764 68.563 1.201 RESID 146 (T): H 7.543 7.543 7.521 0.022 RESID 147 (L): N 121.255 121.255 119.328 1.927 RESID 147 (L): HA 4.070 4.070 4.176 -0.106 RESID 147 (L): C 177.137 177.137 176.945 0.192 RESID 147 (L): CA 54.603 54.603 54.513 0.090 RESID 147 (L): CB 41.165 41.165 41.969 -0.804 RESID 147 (L): H 7.471 7.471 7.402 0.069 RESID 148 (L): N 117.751 117.751 120.322 -2.571 RESID 148 (L): HA 3.726 3.726 3.410 0.316 RESID 148 (L): C 175.594 175.594 177.095 -1.501 RESID 148 (L): CA 53.829 53.829 54.672 -0.843 RESID 148 (L): CB 39.700 39.700 40.887 -1.187 RESID 148 (L): H 6.483 6.483 7.020 -0.537 N HA C CA CB H RESID 3 (E): 4.374 -0.078 -0.694 0.691 -0.458 ----- RESID 4 (I): -2.261 0.134 0.084 1.789 4.292 -0.272 RESID 5 (G): 6.532 ----- -0.882 0.715 ----- 0.509 RESID 6 (I): 2.054 0.604 -0.301 0.211 -0.223 0.545 RESID 7 (F): 1.037 -0.144 -0.253 1.345 1.549 0.176 RESID 8 (V): 0.878 -0.307 -0.613 2.274 -0.160 -1.000 RESID 9 (G): 3.094 ----- -1.238 0.238 ----- 0.922 RESID 10 (T): 1.022 0.437 -2.097 0.691 1.348 -0.670 RESID 11 (M): 10.509 0.004 2.319 -0.908 -1.529 2.264 RESID 12 (Y): 2.999 0.267 0.099 -2.232 -2.028 0.759 RESID 13 (G): 3.815 ----- 2.379 0.752 ----- 0.085 RESID 14 (N): 9.714 -0.041 2.235 1.982 -0.374 2.675 RESID 15 (S): 4.521 -0.380 -0.041 1.434 0.904 3.487 RESID 16 (L): -5.735 -0.024 -1.142 -0.168 0.279 -1.362 RESID 17 (L): 3.231 0.202 1.022 0.729 -0.796 -0.498 RESID 18 (V): 0.118 -0.364 0.731 0.913 0.056 0.455 RESID 19 (A): 0.929 -0.152 -1.347 0.198 2.467 0.381 RESID 20 (E): 0.682 0.134 1.800 0.009 -0.421 ----- RESID 21 (E): 3.235 -0.034 0.556 0.335 -0.037 ----- RESID 22 (A): -0.510 0.057 -0.285 -0.881 -0.059 -0.202 RESID 23 (E): 1.053 -0.494 -0.318 0.846 -0.702 ----- RESID 24 (A): 0.269 -0.011 1.212 0.317 -0.193 -0.403 RESID 25 (I): 2.428 0.070 0.387 -0.605 1.114 -0.690 RESID 26 (L): -0.587 -0.004 0.405 0.078 -0.762 0.325 RESID 27 (T): 2.632 0.402 2.445 -0.635 -0.079 0.698 RESID 28 (A): 4.395 0.081 -0.110 0.583 -0.620 -0.229 RESID 29 (Q): -0.509 0.030 -0.571 -0.471 -0.230 -0.740 RESID 30 (G): 1.987 ----- 0.473 -0.076 ----- 0.149 RESID 31 (H): -0.451 0.167 0.009 -0.402 1.672 -0.304 RESID 32 (K): -0.100 0.432 -0.313 -2.131 -0.562 ----- RESID 33 (A): 3.379 0.424 -0.590 -1.081 -0.165 0.470 RESID 34 (T): -0.726 -0.258 -1.811 0.022 0.626 -0.693 RESID 35 (V): 0.973 -0.286 0.100 0.985 -0.455 -0.191 RESID 36 (F): 1.720 -0.228 -1.156 0.478 0.144 0.455 RESID 37 (E): 1.609 0.371 -0.074 -3.286 1.425 ----- RESID 38 (D): 3.767 -0.233 0.036 3.583 -0.622 ----- RESID 39 (P): ----- -0.169 0.038 0.197 0.681 ----- RESID 40 (E): 1.577 0.068 0.374 -0.924 0.409 ----- RESID 41 (L): 0.986 -0.166 0.877 -0.102 -0.089 0.209 RESID 42 (S): -1.283 -0.243 1.017 1.049 -2.096 0.047 RESID 43 (D): -0.925 -0.113 -0.123 1.221 2.200 ----- RESID 44 (W): -2.068 -0.304 -1.046 0.938 0.082 0.042 RESID 45 (L): -7.460 0.051 0.319 -0.478 -0.279 -1.074 RESID 46 (P): ----- 0.144 0.079 0.683 0.740 ----- RESID 47 (Y): -1.456 -0.574 -1.282 1.810 -0.816 0.106 RESID 48 (Q): -3.579 -0.179 -1.827 1.456 2.493 -0.291 RESID 49 (D): 0.281 -0.207 1.401 -1.083 -0.753 ----- RESID 50 (K): 5.731 -0.201 -2.146 -0.603 -0.980 ----- RESID 51 (Y): 2.433 0.537 0.344 -0.948 0.162 -0.088 RESID 52 (V): -1.816 0.387 0.239 -1.380 0.293 -0.238 RESID 53 (L): 4.552 -0.540 0.856 -1.691 -1.240 0.187 RESID 54 (V): 5.210 -0.269 -0.597 0.533 -1.416 -0.098 RESID 55 (V): 0.438 0.242 0.002 -1.024 0.901 -0.451 RESID 56 (T): -5.701 1.132 -1.182 -2.811 -2.005 -0.288 RESID 57 (S): 6.927 0.650 0.214 -1.263 -0.063 -1.060 RESID 58 (T): -5.390 -0.573 -0.964 0.726 0.992 -1.706 RESID 59 (T): 6.484 -1.264 -1.461 -1.732 -1.066 -0.066 RESID 60 (G): -2.751 ----- 0.754 0.856 ----- -0.659 RESID 61 (Q): 6.133 0.624 0.574 -0.540 -0.737 0.759 RESID 62 (G): 4.336 ----- -0.461 1.373 ----- 0.182 RESID 63 (D): 1.376 -0.579 0.354 0.592 -1.702 ----- RESID 64 (L): -1.476 0.145 -0.971 -2.459 0.823 0.260 RESID 65 (P): ----- -0.166 -0.374 -0.279 0.151 ----- RESID 66 (D): 0.715 -0.177 1.382 1.616 -0.303 ----- RESID 67 (S): -0.858 -0.088 1.013 0.254 0.609 0.368 RESID 68 (I): 1.831 0.760 -0.823 -0.170 3.720 -0.104 RESID 69 (V): 3.565 -0.135 -0.349 0.079 1.316 -0.241 RESID 70 (P): ----- -0.145 2.164 1.029 -0.294 ----- RESID 71 (L): -0.881 -0.310 -1.571 100.604 -0.518 0.244 RESID 72 (F): -0.110 -0.550 -0.967 0.139 0.778 -0.717 RESID 73 (Q): -0.649 -0.318 -0.773 -0.199 0.456 0.209 RESID 74 (G): -0.555 ----- -0.444 0.701 ----- 0.376 RESID 75 (I): 1.544 -0.302 1.472 0.582 0.715 0.032 RESID 76 (K): -0.055 -0.300 -0.358 0.110 0.396 ----- RESID 77 (D): -0.490 0.000 0.916 0.172 0.202 ----- RESID 78 (S): -2.047 0.362 -0.717 4.117 -3.790 0.200 RESID 79 (L): 0.513 0.424 -2.865 -1.832 -3.419 -0.893 RESID 80 (G): 1.507 ----- -0.640 -0.148 ----- -0.525 RESID 81 (F): 1.966 0.395 1.697 -0.881 -0.495 0.209 RESID 82 (Q): 2.007 0.214 -1.461 0.349 2.740 0.734 RESID 83 (P): ----- 0.024 1.188 -0.513 0.303 ----- RESID 84 (N): 2.000 0.316 -1.445 -1.149 0.669 0.666 RESID 85 (L): 4.563 -0.317 0.505 0.647 -0.604 -0.460 RESID 86 (R): 6.248 0.526 0.331 -0.433 -1.070 ----- RESID 87 (Y): -0.509 0.582 -0.898 -1.276 3.719 0.755 RESID 88 (G): 4.490 ----- 0.938 -0.691 ----- 0.676 RESID 89 (V): -1.462 0.246 -0.901 0.167 0.986 -1.072 RESID 90 (I): -0.162 -0.303 -1.223 1.194 0.482 -0.187 RESID 91 (A): 0.740 -0.474 -0.792 -0.274 -0.738 0.300 RESID 92 (L): 3.512 -0.403 3.037 3.679 -2.618 -0.437 RESID 93 (G): 2.870 ----- 2.683 0.836 ----- 0.289 RESID 94 (D): 2.052 -0.053 -0.896 2.120 -0.493 ----- RESID 95 (S): 6.156 -0.103 0.067 0.190 -1.369 -0.142 RESID 96 (S): 3.178 -0.131 0.473 0.277 -0.448 0.769 RESID 97 (Y): 3.711 -0.340 -0.366 0.259 -2.219 0.498 RESID 98 (V): -3.109 -0.030 0.942 0.877 -0.103 -0.418 RESID 99 (N): 0.494 0.300 3.356 -0.002 0.806 -0.302 RESID 100 (F): 3.722 0.640 -0.181 -2.047 -0.184 0.378 RESID 101 (C): -3.037 -0.377 -0.376 3.576 -0.098 0.569 RESID 102 (N): -3.307 -0.202 0.236 1.071 0.634 -1.008 RESID 103 (G): 3.386 ----- -1.019 0.101 ----- 1.264 RESID 104 (G): -2.298 ----- -0.873 1.365 ----- -0.912 RESID 105 (K): -2.726 -0.132 0.338 0.922 -0.145 ----- RESID 106 (Q): 1.722 0.120 1.212 0.054 0.735 -0.015 RESID 107 (F): 3.048 -0.183 1.068 1.764 0.658 -0.032 RESID 108 (D): -2.928 -0.080 -0.911 0.941 3.082 ----- RESID 109 (A): -3.306 0.022 1.216 -0.005 -0.495 0.104 RESID 110 (L): 0.781 0.315 -0.706 0.152 0.090 -0.079 RESID 111 (L): 2.381 -0.131 0.915 1.202 -2.067 0.402 RESID 112 (Q): -0.241 -0.034 2.144 0.175 0.976 0.553 RESID 113 (E): 4.486 0.122 0.782 0.354 -0.088 ----- RESID 114 (Q): 2.413 0.164 -1.098 1.883 -2.147 0.113 RESID 115 (S): -3.427 0.120 -1.443 1.362 -0.714 -0.204 RESID 116 (A): -1.822 0.478 -0.413 -1.016 1.570 -0.096 RESID 117 (Q): -2.399 -0.012 -1.196 0.084 1.069 -0.300 RESID 118 (R): 2.900 -0.590 0.828 -0.866 0.205 ----- RESID 119 (V): 4.101 -0.204 2.410 0.963 2.688 0.862 RESID 120 (G): 8.956 ----- 0.493 -1.140 ----- 1.472 RESID 121 (E): -0.230 -0.091 1.440 -0.527 -1.056 ----- RESID 122 (M): -0.926 -0.365 0.058 0.813 0.718 0.254 RESID 123 (L): 3.194 -0.143 -1.134 -0.249 -1.462 -0.607 RESID 124 (L): 0.831 0.363 0.187 0.850 -0.950 -0.032 RESID 125 (I): 1.192 0.043 -0.864 0.345 -0.214 0.410 RESID 126 (D): -0.638 -0.307 0.868 -0.758 -0.685 ----- RESID 127 (A): 0.902 -0.126 0.563 0.604 0.094 1.359 RESID 128 (S): -0.579 -0.254 0.255 1.673 -0.231 0.124 RESID 129 (E): 0.289 0.069 0.214 -0.116 0.589 ----- RESID 130 (N): -1.519 0.158 -1.874 0.444 0.285 0.296 RESID 131 (P): ----- 0.078 0.259 0.610 0.017 ----- RESID 132 (E): 0.418 0.354 -0.368 -0.369 -1.300 ----- RESID 133 (P): ----- -0.399 -0.807 1.135 -0.297 ----- RESID 134 (E): 2.841 1.309 -0.124 -2.531 -2.635 ----- RESID 135 (T): 2.869 -0.044 0.278 -0.191 0.577 0.207 RESID 136 (E): -0.832 0.109 1.357 -1.205 1.528 ----- RESID 137 (S): 2.813 -0.718 0.096 1.858 -2.932 1.034 RESID 138 (N): 2.881 -0.062 0.644 0.048 -2.015 -0.252 RESID 139 (P): ----- 0.073 1.423 0.134 -0.941 ----- RESID 140 (W): -0.876 -0.086 1.255 1.135 1.366 -0.803 RESID 141 (V): 5.643 0.011 -1.069 -0.159 0.229 1.091 RESID 142 (E): 1.348 -0.427 0.278 0.037 0.069 ----- RESID 143 (Q): -4.666 0.268 0.439 0.013 -0.507 ----- RESID 144 (W): 5.279 -0.667 -0.631 1.940 -0.224 0.567 RESID 145 (G): 24.824 ----- 2.161 -0.559 ----- 0.032 RESID 146 (T): -2.979 0.272 -0.020 -0.989 1.201 0.022 RESID 147 (L): 1.927 -0.106 0.192 0.090 -0.804 0.069 RESID 148 (L): -2.571 0.316 -1.501 -0.843 -1.187 -0.537 DATA CS_STAT_INFO N RMS: 3.889 ppm Count: 138 Average Difference: -1.313 +/- 3.674 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 161 Average Difference: -0.001 +/- 0.427 ppm DATA CS_STAT_INFO C RMS: 1.135 ppm Count: 147 Average Difference: -0.050 +/- 1.138 ppm DATA CS_STAT_INFO CA RMS: 8.385 ppm Count: 147 Average Difference: -0.884 +/- 8.367 ppm DATA CS_STAT_INFO CB RMS: 1.332 ppm Count: 133 Average Difference: 0.040 +/- 1.337 ppm DATA CS_STAT_INFO HN RMS: 0.747 ppm Count: 109 Average Difference: -0.092 +/- 0.745 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.257 4.257 4.959 -0.702 RESID 2 (A): C 173.331 173.331 174.727 -1.396 RESID 2 (A): CA 51.641 51.641 51.138 0.503 RESID 2 (A): CB 20.315 20.315 22.593 -2.279 RESID 3 (E): N 122.603 122.603 118.253 4.350 RESID 3 (E): HA 5.295 5.295 5.436 -0.141 RESID 3 (E): C 174.634 174.634 175.290 -0.656 RESID 3 (E): CA 55.952 55.952 55.136 0.816 RESID 3 (E): CB 31.825 31.825 32.716 -0.891 RESID 4 (I): N 121.108 121.108 123.072 -1.964 RESID 4 (I): HA 5.092 5.092 4.902 0.190 RESID 4 (I): C 175.485 175.485 175.434 0.051 RESID 4 (I): CA 59.930 59.930 58.015 1.915 RESID 4 (I): CB 43.739 43.739 39.345 4.394 RESID 4 (I): H 8.850 8.850 9.022 -0.172 RESID 5 (G): N 120.022 120.022 113.269 6.753 RESID 5 (G): C 171.252 171.252 172.244 -0.992 RESID 5 (G): CA 43.910 43.910 43.377 0.533 RESID 5 (G): H 8.366 8.366 7.794 0.572 RESID 6 (I): N 127.376 127.376 125.573 1.803 RESID 6 (I): HA 5.249 5.249 4.660 0.589 RESID 6 (I): C 173.960 173.960 174.421 -0.461 RESID 6 (I): CA 60.061 60.061 59.917 0.144 RESID 6 (I): CB 38.103 38.103 38.169 -0.065 RESID 6 (I): H 9.039 9.039 8.470 0.569 RESID 7 (F): N 127.723 127.723 126.949 0.774 RESID 7 (F): HA 4.728 4.728 4.993 -0.265 RESID 7 (F): C 174.461 174.461 174.793 -0.332 RESID 7 (F): CA 58.422 58.422 56.865 1.557 RESID 7 (F): CB 42.067 42.067 40.748 1.319 RESID 7 (F): H 8.921 8.921 9.007 -0.086 RESID 8 (V): N 122.014 122.014 120.926 1.088 RESID 8 (V): HA 4.867 4.867 5.098 -0.231 RESID 8 (V): C 175.511 175.511 176.266 -0.755 RESID 8 (V): CA 62.310 62.310 60.075 2.235 RESID 8 (V): CB 34.160 34.160 34.253 -0.093 RESID 8 (V): H 7.255 7.255 8.543 -1.288 RESID 9 (G): N 117.003 117.003 114.315 2.688 RESID 9 (G): C 171.067 171.067 172.820 -1.753 RESID 9 (G): CA 44.730 44.730 44.852 -0.122 RESID 9 (G): H 9.405 9.405 8.910 0.495 RESID 10 (T): N 117.936 117.936 118.662 -0.726 RESID 10 (T): HA 5.116 5.116 5.076 0.040 RESID 10 (T): C 171.636 171.636 173.418 -1.782 RESID 10 (T): CA 59.660 59.660 59.550 0.111 RESID 10 (T): CB 71.876 71.876 71.653 0.223 RESID 10 (T): H 7.467 7.467 7.892 -0.425 RESID 11 (M): N 130.850 130.850 123.492 7.358 RESID 11 (M): HA 4.596 4.596 4.646 -0.050 RESID 11 (M): C 177.484 177.484 175.124 2.360 RESID 11 (M): CA 55.740 55.740 55.881 -0.141 RESID 11 (M): CB 32.470 32.470 34.099 -1.629 RESID 11 (M): H 11.078 11.078 8.928 2.150 RESID 12 (Y): N 119.681 119.681 116.966 2.715 RESID 12 (Y): HA 4.936 4.936 4.736 0.200 RESID 12 (Y): C 176.883 176.883 176.898 -0.015 RESID 12 (Y): CA 56.400 56.400 58.825 -2.425 RESID 12 (Y): CB 38.390 38.390 40.454 -2.064 RESID 12 (Y): H 8.626 8.626 7.780 0.846 RESID 13 (G): N 110.685 110.685 105.833 4.852 RESID 13 (G): C 176.800 176.800 174.855 1.945 RESID 13 (G): CA 46.048 46.048 45.340 0.708 RESID 13 (G): H 8.392 8.392 8.129 0.263 RESID 14 (N): N 130.657 130.657 120.835 9.822 RESID 14 (N): HA 4.432 4.432 4.481 -0.049 RESID 14 (N): C 178.769 178.769 177.243 1.526 RESID 14 (N): CA 58.504 58.504 56.284 2.220 RESID 14 (N): CB 38.367 38.367 38.373 -0.006 RESID 14 (N): H 11.051 11.051 8.769 2.282 RESID 15 (S): N 119.853 119.853 114.761 5.092 RESID 15 (S): HA 3.833 3.833 4.181 -0.348 RESID 15 (S): C 175.973 175.973 175.847 0.126 RESID 15 (S): CA 62.590 62.590 60.690 1.900 RESID 15 (S): CB 63.883 63.883 63.046 0.837 RESID 15 (S): H 11.191 11.191 8.224 2.967 RESID 16 (L): N 119.295 119.295 124.278 -4.983 RESID 16 (L): HA 4.018 4.018 4.105 -0.087 RESID 16 (L): C 176.898 176.898 178.026 -1.128 RESID 16 (L): CA 57.352 57.352 57.273 0.079 RESID 16 (L): CB 41.722 41.722 41.772 -0.050 RESID 16 (L): H 6.422 6.422 7.690 -1.268 RESID 17 (L): N 122.509 122.509 119.346 3.163 RESID 17 (L): HA 4.232 4.232 4.028 0.204 RESID 17 (L): C 179.688 179.688 178.648 1.040 RESID 17 (L): CA 58.723 58.723 57.864 0.859 RESID 17 (L): CB 40.829 40.829 41.750 -0.921 RESID 17 (L): H 7.549 7.549 8.186 -0.637 RESID 18 (V): N 118.755 118.755 118.754 0.001 RESID 18 (V): HA 3.289 3.289 3.666 -0.377 RESID 18 (V): C 178.607 178.607 177.706 0.901 RESID 18 (V): CA 67.060 67.060 66.117 0.943 RESID 18 (V): CB 31.220 31.220 31.015 0.205 RESID 18 (V): H 7.888 7.888 7.334 0.554 RESID 19 (A): N 123.221 123.221 122.492 0.729 RESID 19 (A): HA 3.788 3.788 3.944 -0.156 RESID 19 (A): C 178.395 178.395 179.654 -1.259 RESID 19 (A): CA 55.590 55.590 55.482 0.108 RESID 19 (A): CB 20.480 20.480 18.017 2.462 RESID 19 (A): H 8.225 8.225 7.973 0.252 RESID 20 (E): N 119.581 119.581 118.742 0.839 RESID 20 (E): HA 4.033 4.033 3.900 0.133 RESID 20 (E): C 181.070 181.070 179.297 1.773 RESID 20 (E): CA 59.740 59.740 59.667 0.073 RESID 20 (E): CB 29.030 29.030 29.422 -0.392 RESID 21 (E): N 122.380 122.380 119.308 3.072 RESID 21 (E): HA 4.032 4.032 4.068 -0.036 RESID 21 (E): C 179.510 179.510 178.906 0.604 RESID 21 (E): CA 59.445 59.445 59.242 0.203 RESID 21 (E): CB 29.231 29.231 29.419 -0.188 RESID 22 (A): N 122.395 122.395 122.539 -0.144 RESID 22 (A): HA 4.059 4.059 3.996 0.063 RESID 22 (A): C 178.942 178.942 179.222 -0.280 RESID 22 (A): CA 54.750 54.750 55.632 -0.882 RESID 22 (A): CB 18.000 18.000 18.102 -0.102 RESID 22 (A): H 8.434 8.434 8.458 -0.024 RESID 23 (E): N 120.013 120.013 119.017 0.996 RESID 23 (E): HA 3.426 3.426 3.929 -0.503 RESID 23 (E): C 178.413 178.413 178.696 -0.283 RESID 23 (E): CA 60.410 60.410 59.550 0.860 RESID 23 (E): CB 28.910 28.910 29.596 -0.687 RESID 24 (A): N 122.821 122.821 122.482 0.339 RESID 24 (A): HA 4.058 4.058 4.076 -0.018 RESID 24 (A): C 181.090 181.090 179.876 1.214 RESID 24 (A): CA 55.550 55.550 55.184 0.366 RESID 24 (A): CB 18.070 18.070 18.258 -0.188 RESID 24 (A): H 7.451 7.451 7.695 -0.244 RESID 25 (I): N 121.721 121.721 119.379 2.342 RESID 25 (I): HA 3.684 3.684 3.638 0.046 RESID 25 (I): C 178.484 178.484 178.254 0.230 RESID 25 (I): CA 65.173 65.173 66.055 -0.882 RESID 25 (I): CB 39.134 39.134 38.055 1.079 RESID 25 (I): H 7.683 7.683 8.290 -0.607 RESID 26 (L): N 120.008 120.008 120.451 -0.443 RESID 26 (L): HA 4.175 4.175 4.207 -0.032 RESID 26 (L): C 179.957 179.957 179.451 0.506 RESID 26 (L): CA 58.030 58.030 57.958 0.072 RESID 26 (L): CB 41.210 41.210 41.934 -0.725 RESID 26 (L): H 8.626 8.626 8.359 0.267 RESID 27 (T): N 118.391 118.391 116.245 2.146 RESID 27 (T): HA 4.545 4.545 4.260 0.285 RESID 27 (T): C 179.074 179.074 177.336 1.738 RESID 27 (T): CA 65.946 65.946 66.640 -0.694 RESID 27 (T): CB 68.620 68.620 68.513 0.107 RESID 27 (T): H 8.782 8.782 8.213 0.569 RESID 28 (A): N 126.965 126.965 123.665 3.300 RESID 28 (A): HA 4.212 4.212 4.154 0.058 RESID 28 (A): C 179.423 179.423 178.971 0.452 RESID 28 (A): CA 54.860 54.860 54.469 0.391 RESID 28 (A): CB 17.650 17.650 18.278 -0.628 RESID 28 (A): H 7.787 7.787 8.126 -0.339 RESID 29 (Q): N 116.223 116.223 115.337 0.886 RESID 29 (Q): HA 4.132 4.132 4.177 -0.045 RESID 29 (Q): C 176.526 176.526 176.508 0.018 RESID 29 (Q): CA 56.660 56.660 56.175 0.485 RESID 29 (Q): CB 29.336 29.336 29.316 0.021 RESID 29 (Q): H 7.359 7.359 7.899 -0.540 RESID 30 (G): N 106.607 106.607 105.101 1.506 RESID 30 (G): C 174.813 174.813 174.786 0.027 RESID 30 (G): CA 44.470 44.470 44.756 -0.286 RESID 30 (G): H 7.900 7.900 7.506 0.394 RESID 31 (H): N 120.071 120.071 119.741 0.330 RESID 31 (H): HA 4.835 4.835 4.732 0.103 RESID 31 (H): C 174.690 174.690 174.140 0.550 RESID 31 (H): CA 55.940 55.940 55.916 0.023 RESID 31 (H): CB 32.220 32.220 31.052 1.168 RESID 31 (H): H 7.556 7.556 7.914 -0.358 RESID 32 (K): N 122.416 122.416 119.808 2.608 RESID 32 (K): HA 4.729 4.729 4.681 0.048 RESID 32 (K): C 174.518 174.518 174.812 -0.294 RESID 32 (K): CA 54.906 54.906 54.696 0.210 RESID 32 (K): CB 32.927 32.927 34.475 -1.548 RESID 33 (A): N 130.747 130.747 125.723 5.024 RESID 33 (A): HA 5.841 5.841 5.530 0.311 RESID 33 (A): C 175.582 175.582 175.909 -0.327 RESID 33 (A): CA 50.024 50.024 50.941 -0.917 RESID 33 (A): CB 22.439 22.439 22.303 0.136 RESID 33 (A): H 8.813 8.813 8.344 0.469 RESID 34 (T): N 117.711 117.711 115.843 1.868 RESID 34 (T): HA 4.360 4.360 4.627 -0.267 RESID 34 (T): C 171.283 171.283 173.006 -1.723 RESID 34 (T): CA 61.832 61.832 61.718 0.115 RESID 34 (T): CB 71.968 71.968 71.084 0.884 RESID 34 (T): H 7.793 7.793 8.307 -0.514 RESID 35 (V): N 127.185 127.185 125.979 1.206 RESID 35 (V): HA 4.159 4.159 4.331 -0.172 RESID 35 (V): C 174.646 174.646 175.656 -1.010 RESID 35 (V): CA 62.061 62.061 62.590 -0.529 RESID 35 (V): CB 32.673 32.673 31.832 0.841 RESID 35 (V): H 8.468 8.468 8.760 -0.292 RESID 36 (F): N 128.203 128.203 125.787 2.416 RESID 36 (F): HA 4.551 4.551 4.837 -0.286 RESID 36 (F): C 174.274 174.274 175.271 -0.997 RESID 36 (F): CA 57.868 57.868 56.868 1.000 RESID 36 (F): CB 40.423 40.423 40.237 0.186 RESID 36 (F): H 9.135 9.135 8.930 0.205 RESID 37 (E): N 124.111 124.111 121.752 2.359 RESID 37 (E): HA 4.450 4.450 4.165 0.285 RESID 37 (E): C 176.015 176.015 175.999 0.016 RESID 37 (E): CA 55.617 55.617 57.706 -2.089 RESID 37 (E): CB 31.744 31.744 30.167 1.577 RESID 38 (D): N 121.124 121.124 119.563 1.561 RESID 38 (D): HA 4.897 4.897 5.207 -0.310 RESID 38 (D): C 174.013 174.013 174.201 -0.188 RESID 38 (D): CA 54.494 54.494 50.821 3.673 RESID 38 (D): CB 40.735 40.735 41.287 -0.552 RESID 39 (P): HA 4.646 4.646 4.583 0.063 RESID 39 (P): C 176.323 176.323 175.993 0.330 RESID 39 (P): CA 63.233 63.233 63.100 0.133 RESID 39 (P): CB 34.473 34.473 34.091 0.382 RESID 40 (E): N 119.725 119.725 117.642 2.083 RESID 40 (E): HA 4.719 4.719 4.739 -0.020 RESID 40 (E): C 177.896 177.896 177.313 0.583 RESID 40 (E): CA 53.830 53.830 54.370 -0.540 RESID 40 (E): CB 33.505 33.505 33.196 0.309 RESID 41 (L): N 124.500 124.500 123.613 0.887 RESID 41 (L): HA 3.899 3.899 3.984 -0.085 RESID 41 (L): C 178.785 178.785 178.108 0.677 RESID 41 (L): CA 58.544 58.544 58.277 0.267 RESID 41 (L): CB 41.674 41.674 42.246 -0.572 RESID 41 (L): H 9.202 9.202 8.952 0.250 RESID 42 (S): N 111.207 111.207 114.764 -3.557 RESID 42 (S): HA 4.013 4.013 4.191 -0.178 RESID 42 (S): C 176.393 176.393 175.730 0.663 RESID 42 (S): CA 61.564 61.564 61.526 0.038 RESID 42 (S): CB 60.532 60.532 62.895 -2.363 RESID 42 (S): H 8.412 8.412 8.901 -0.489 RESID 43 (D): N 120.569 120.569 120.170 0.399 RESID 43 (D): HA 4.460 4.460 4.686 -0.226 RESID 43 (D): C 176.219 176.219 176.446 -0.227 RESID 43 (D): CA 56.920 56.920 55.468 1.452 RESID 43 (D): CB 42.830 42.830 40.980 1.851 RESID 44 (W): N 119.197 119.197 121.743 -2.546 RESID 44 (W): HA 4.215 4.215 4.262 -0.047 RESID 44 (W): C 177.212 177.212 178.377 -1.165 RESID 44 (W): CA 59.458 59.458 58.695 0.763 RESID 44 (W): CB 30.394 30.394 30.131 0.263 RESID 44 (W): H 7.441 7.441 7.244 0.197 RESID 45 (L): N 115.001 115.001 121.772 -6.771 RESID 45 (L): HA 4.175 4.175 4.150 0.025 RESID 45 (L): C 176.359 176.359 175.867 0.492 RESID 45 (L): CA 59.501 59.501 59.682 -0.181 RESID 45 (L): CB 39.363 39.363 38.997 0.366 RESID 45 (L): H 7.590 7.590 8.673 -1.083 RESID 46 (P): HA 4.373 4.373 4.226 0.147 RESID 46 (P): C 176.821 176.821 177.459 -0.638 RESID 46 (P): CA 65.173 65.173 64.843 0.330 RESID 46 (P): CB 31.628 31.628 30.678 0.950 RESID 47 (Y): N 114.318 114.318 116.074 -1.756 RESID 47 (Y): HA 4.147 4.147 4.628 -0.481 RESID 47 (Y): C 175.807 175.807 177.358 -1.551 RESID 47 (Y): CA 59.193 59.193 58.103 1.089 RESID 47 (Y): CB 38.091 38.091 38.403 -0.312 RESID 47 (Y): H 8.276 8.276 7.643 0.633 RESID 48 (Q): N 117.482 117.482 119.682 -2.200 RESID 48 (Q): HA 3.875 3.875 3.935 -0.060 RESID 48 (Q): C 174.396 174.396 177.219 -2.823 RESID 48 (Q): CA 60.000 60.000 58.459 1.541 RESID 48 (Q): CB 30.961 30.961 28.210 2.751 RESID 48 (Q): H 7.313 7.313 7.737 -0.424 RESID 49 (D): N 115.298 115.298 116.724 -1.426 RESID 49 (D): HA 4.703 4.703 4.499 0.204 RESID 49 (D): C 176.365 176.365 175.927 0.438 RESID 49 (D): CA 51.804 51.804 54.862 -3.058 RESID 49 (D): CB 40.204 40.204 40.929 -0.725 RESID 50 (K): N 124.506 124.506 117.508 6.998 RESID 50 (K): HA 4.593 4.593 4.652 -0.059 RESID 50 (K): C 173.073 173.073 175.491 -2.418 RESID 50 (K): CA 54.603 54.603 55.730 -1.127 RESID 50 (K): CB 33.504 33.504 35.096 -1.592 RESID 51 (Y): N 119.088 119.088 115.752 3.336 RESID 51 (Y): HA 6.079 6.079 5.615 0.464 RESID 51 (Y): C 175.893 175.893 174.888 1.005 RESID 51 (Y): CA 56.407 56.407 57.179 -0.772 RESID 51 (Y): CB 42.658 42.658 42.985 -0.327 RESID 51 (Y): H 7.772 7.772 7.950 -0.178 RESID 52 (V): N 112.744 112.744 115.262 -2.518 RESID 52 (V): HA 5.485 5.485 5.192 0.293 RESID 52 (V): C 173.932 173.932 173.740 0.192 RESID 52 (V): CA 58.843 58.843 59.526 -0.683 RESID 52 (V): CB 36.318 36.318 36.006 0.312 RESID 52 (V): H 8.636 8.636 8.838 -0.202 RESID 53 (L): N 124.951 124.951 120.045 4.906 RESID 53 (L): HA 4.902 4.902 5.418 -0.516 RESID 53 (L): C 175.011 175.011 174.274 0.737 RESID 53 (L): CA 52.768 52.768 54.561 -1.793 RESID 53 (L): CB 45.254 45.254 46.106 -0.852 RESID 53 (L): H 9.163 9.163 8.905 0.258 RESID 54 (V): N 128.590 128.590 122.671 5.919 RESID 54 (V): HA 4.427 4.427 5.012 -0.585 RESID 54 (V): C 173.920 173.920 174.558 -0.638 RESID 54 (V): CA 62.000 62.000 60.302 1.698 RESID 54 (V): CB 32.659 32.659 34.497 -1.838 RESID 54 (V): H 8.635 8.635 8.764 -0.129 RESID 55 (V): N 128.366 128.366 127.898 0.468 RESID 55 (V): HA 5.130 5.130 4.833 0.297 RESID 55 (V): C 174.780 174.780 174.965 -0.185 RESID 55 (V): CA 59.759 59.759 61.414 -1.655 RESID 55 (V): CB 32.870 32.870 32.738 0.132 RESID 55 (V): H 8.592 8.592 8.952 -0.360 RESID 56 (T): N 117.480 117.480 123.453 -5.973 RESID 56 (T): HA 6.170 6.170 5.178 0.992 RESID 56 (T): C 172.940 172.940 172.916 0.024 RESID 56 (T): CA 58.470 58.470 60.390 -1.920 RESID 56 (T): CB 70.116 70.116 72.526 -2.410 RESID 56 (T): H 8.400 8.400 8.696 -0.296 RESID 57 (S): N 127.922 127.922 116.332 11.590 RESID 57 (S): HA 5.474 5.474 5.301 0.173 RESID 57 (S): C 173.902 173.902 173.865 0.037 RESID 57 (S): CA 56.692 56.692 56.656 0.037 RESID 57 (S): CB 64.142 64.142 66.130 -1.988 RESID 57 (S): H 8.061 8.061 8.632 -0.571 RESID 58 (T): N 108.858 108.858 118.253 -9.395 RESID 58 (T): HA 4.441 4.441 5.081 -0.640 RESID 58 (T): C 172.910 172.910 174.615 -1.705 RESID 58 (T): CA 62.079 62.079 62.114 -0.035 RESID 58 (T): CB 72.387 72.387 70.270 2.117 RESID 58 (T): H 6.312 6.312 8.304 -1.992 RESID 59 (T): N 122.985 122.985 112.865 10.120 RESID 59 (T): HA 3.349 3.349 4.484 -1.135 RESID 59 (T): C 172.660 172.660 174.775 -2.115 RESID 59 (T): CA 58.528 58.528 60.914 -2.386 RESID 59 (T): CB 69.981 69.981 71.201 -1.220 RESID 59 (T): H 8.799 8.799 8.633 0.166 RESID 60 (G): N 107.060 107.060 107.719 -0.659 RESID 60 (G): C 175.153 175.153 174.299 0.854 RESID 60 (G): CA 47.536 47.536 46.300 1.236 RESID 60 (G): H 8.141 8.141 8.438 -0.297 RESID 61 (Q): N 121.782 121.782 113.835 7.947 RESID 61 (Q): HA 4.443 4.443 3.911 0.532 RESID 61 (Q): C 175.766 175.766 175.581 0.185 RESID 61 (Q): CA 55.634 55.634 56.550 -0.916 RESID 61 (Q): CB 27.455 27.455 27.534 -0.079 RESID 61 (Q): H 8.979 8.979 8.318 0.661 RESID 62 (G): N 107.952 107.952 103.716 4.236 RESID 62 (G): C 173.048 173.048 172.919 0.129 RESID 62 (G): CA 46.231 46.231 45.130 1.101 RESID 62 (G): H 8.212 8.212 7.900 0.312 RESID 63 (D): N 120.902 120.902 119.780 1.122 RESID 63 (D): HA 4.626 4.626 4.948 -0.322 RESID 63 (D): C 175.914 175.914 174.231 1.683 RESID 63 (D): CA 53.562 53.562 51.828 1.734 RESID 63 (D): CB 43.298 43.298 44.565 -1.267 RESID 64 (L): N 120.919 120.919 120.983 -0.064 RESID 64 (L): HA 4.270 4.270 4.774 -0.504 RESID 64 (L): C 173.858 173.858 175.635 -1.777 RESID 64 (L): CA 52.798 52.798 51.944 0.854 RESID 64 (L): CB 42.116 42.116 43.021 -0.905 RESID 64 (L): H 8.228 8.228 8.313 -0.085 RESID 65 (P): HA 4.101 4.101 4.444 -0.343 RESID 65 (P): C 176.766 176.766 177.383 -0.617 RESID 65 (P): CA 62.595 62.595 62.342 0.253 RESID 65 (P): CB 32.509 32.509 32.717 -0.208 RESID 66 (D): N 122.708 122.708 121.409 1.299 RESID 66 (D): HA 4.163 4.163 4.403 -0.240 RESID 66 (D): C 178.411 178.411 177.134 1.277 RESID 66 (D): CA 57.800 57.800 56.486 1.314 RESID 66 (D): CB 40.476 40.476 40.260 0.216 RESID 67 (S): N 112.123 112.123 113.634 -1.511 RESID 67 (S): HA 4.295 4.295 4.389 -0.094 RESID 67 (S): C 175.629 175.629 175.289 0.340 RESID 67 (S): CA 60.793 60.793 61.021 -0.228 RESID 67 (S): CB 64.140 64.140 63.638 0.502 RESID 67 (S): H 8.516 8.516 8.342 0.174 RESID 68 (I): N 121.520 121.520 120.765 0.755 RESID 68 (I): HA 5.116 5.116 4.442 0.674 RESID 68 (I): C 174.838 174.838 175.935 -1.097 RESID 68 (I): CA 60.748 60.748 60.754 -0.006 RESID 68 (I): CB 43.018 43.018 39.027 3.991 RESID 68 (I): H 7.964 7.964 7.862 0.102 RESID 69 (V): N 126.643 126.643 123.733 2.910 RESID 69 (V): HA 3.690 3.690 3.827 -0.137 RESID 69 (V): C 174.622 174.622 174.852 -0.230 RESID 69 (V): CA 68.856 68.856 69.199 -0.343 RESID 69 (V): CB 29.982 29.982 29.180 0.802 RESID 69 (V): H 7.385 7.385 7.871 -0.486 RESID 70 (P): HA 4.278 4.278 4.269 0.009 RESID 70 (P): C 180.963 180.963 177.937 3.026 RESID 70 (P): CA 66.590 66.590 65.716 0.874 RESID 70 (P): CB 30.902 30.902 31.168 -0.266 RESID 71 (L): N 119.953 119.953 118.883 1.070 RESID 71 (L): HA 3.817 3.817 4.255 -0.438 RESID 71 (L): C 176.465 176.465 177.736 -1.271 RESID 71 (L): CA 158.320 158.320 57.288 101.032 RESID 71 (L): CB 41.354 41.354 42.352 -0.998 RESID 71 (L): H 7.927 7.927 7.862 0.065 RESID 72 (F): N 120.155 120.155 120.803 -0.648 RESID 72 (F): HA 3.179 3.179 3.807 -0.628 RESID 72 (F): C 176.121 176.121 176.949 -0.828 RESID 72 (F): CA 62.036 62.036 62.011 0.025 RESID 72 (F): CB 39.907 39.907 39.392 0.516 RESID 72 (F): H 7.990 7.990 8.750 -0.760 RESID 73 (Q): N 116.352 116.352 117.362 -1.010 RESID 73 (Q): HA 3.539 3.539 3.910 -0.371 RESID 73 (Q): C 177.978 177.978 178.622 -0.644 RESID 73 (Q): CA 58.269 58.269 58.578 -0.309 RESID 73 (Q): CB 28.275 28.275 27.650 0.625 RESID 73 (Q): H 9.016 9.016 8.578 0.438 RESID 74 (G): N 107.774 107.774 108.881 -1.107 RESID 74 (G): C 175.863 175.863 176.132 -0.269 RESID 74 (G): CA 47.371 47.371 46.425 0.946 RESID 74 (G): H 8.024 8.024 7.884 0.140 RESID 75 (I): N 124.254 124.254 122.400 1.854 RESID 75 (I): HA 3.050 3.050 3.441 -0.391 RESID 75 (I): C 178.632 178.632 177.276 1.356 RESID 75 (I): CA 65.480 65.480 65.176 0.304 RESID 75 (I): CB 38.040 38.040 37.408 0.632 RESID 75 (I): H 8.212 8.212 8.053 0.159 RESID 76 (K): N 119.953 119.953 119.681 0.272 RESID 76 (K): HA 3.304 3.304 3.717 -0.413 RESID 76 (K): C 177.897 177.897 178.541 -0.644 RESID 76 (K): CA 59.880 59.880 59.713 0.167 RESID 76 (K): CB 32.340 32.340 32.065 0.275 RESID 77 (D): N 115.846 115.846 116.490 -0.644 RESID 77 (D): HA 4.485 4.485 4.548 -0.063 RESID 77 (D): C 178.849 178.849 177.714 1.135 RESID 77 (D): CA 56.370 56.370 55.770 0.599 RESID 77 (D): CB 41.310 41.310 41.421 -0.111 RESID 78 (S): N 113.177 113.177 113.814 -0.637 RESID 78 (S): HA 4.743 4.743 4.527 0.216 RESID 78 (S): C 174.649 174.649 174.231 0.418 RESID 78 (S): CA 64.730 64.730 58.468 6.262 RESID 78 (S): CB 60.090 60.090 64.437 -4.347 RESID 78 (S): H 8.277 8.277 8.287 -0.010 RESID 79 (L): N 121.498 121.498 120.851 0.647 RESID 79 (L): HA 4.834 4.834 4.569 0.265 RESID 79 (L): C 176.270 176.270 178.357 -2.087 RESID 79 (L): CA 54.140 54.140 55.330 -1.190 RESID 79 (L): CB 39.170 39.170 43.057 -3.887 RESID 79 (L): H 7.010 7.010 7.552 -0.542 RESID 80 (G): N 109.713 109.713 108.211 1.502 RESID 80 (G): C 173.710 173.710 173.935 -0.225 RESID 80 (G): CA 46.360 46.360 46.852 -0.492 RESID 80 (G): H 7.500 7.500 8.070 -0.570 RESID 81 (F): N 122.163 122.163 119.898 2.265 RESID 81 (F): HA 5.052 5.052 4.578 0.474 RESID 81 (F): C 174.406 174.406 172.520 1.886 RESID 81 (F): CA 57.290 57.290 58.206 -0.916 RESID 81 (F): CB 40.680 40.680 41.056 -0.376 RESID 81 (F): H 8.005 8.005 7.785 0.220 RESID 82 (Q): N 126.999 126.999 124.798 2.201 RESID 82 (Q): HA 4.886 4.886 4.622 0.264 RESID 82 (Q): C 172.761 172.761 173.703 -0.942 RESID 82 (Q): CA 54.270 54.270 54.051 0.219 RESID 82 (Q): CB 32.570 32.570 29.438 3.132 RESID 82 (Q): H 9.563 9.563 8.531 1.032 RESID 83 (P): HA 4.374 4.374 4.336 0.038 RESID 83 (P): C 178.201 178.201 177.166 1.035 RESID 83 (P): CA 63.796 63.796 64.781 -0.985 RESID 83 (P): CB 31.883 31.883 31.536 0.347 RESID 84 (N): N 117.556 117.556 114.006 3.550 RESID 84 (N): HA 4.782 4.782 4.495 0.287 RESID 84 (N): C 173.437 173.437 175.076 -1.639 RESID 84 (N): CA 52.580 52.580 53.121 -0.541 RESID 84 (N): CB 39.390 39.390 37.811 1.579 RESID 84 (N): H 8.535 8.535 8.513 0.022 RESID 85 (L): N 125.064 125.064 122.302 2.762 RESID 85 (L): HA 4.041 4.041 4.334 -0.293 RESID 85 (L): C 175.826 175.826 175.672 0.154 RESID 85 (L): CA 55.888 55.888 55.703 0.186 RESID 85 (L): CB 42.451 42.451 42.908 -0.457 RESID 85 (L): H 7.241 7.241 7.608 -0.367 RESID 86 (R): N 129.319 129.319 123.661 5.658 RESID 86 (R): HA 5.776 5.776 5.349 0.427 RESID 86 (R): C 175.521 175.521 175.433 0.088 RESID 86 (R): CA 54.547 54.547 55.040 -0.493 RESID 86 (R): CB 32.947 32.947 33.952 -1.005 RESID 87 (Y): N 118.245 118.245 118.914 -0.669 RESID 87 (Y): HA 6.749 6.749 6.091 0.658 RESID 87 (Y): C 172.904 172.904 173.784 -0.880 RESID 87 (Y): CA 55.258 55.258 56.551 -1.293 RESID 87 (Y): CB 44.978 44.978 41.033 3.945 RESID 87 (Y): H 8.870 8.870 8.187 0.683 RESID 88 (G): N 108.645 108.645 104.225 4.420 RESID 88 (G): C 172.706 172.706 171.739 0.967 RESID 88 (G): CA 43.718 43.718 44.425 -0.707 RESID 88 (G): H 8.960 8.960 8.231 0.729 RESID 89 (V): N 118.644 118.644 120.065 -1.421 RESID 89 (V): HA 5.062 5.062 4.861 0.201 RESID 89 (V): C 173.120 173.120 173.965 -0.845 RESID 89 (V): CA 60.900 60.900 60.841 0.059 RESID 89 (V): CB 36.482 36.482 35.682 0.800 RESID 89 (V): H 7.542 7.542 8.599 -1.057 RESID 90 (I): N 125.753 125.753 124.917 0.836 RESID 90 (I): HA 3.872 3.872 4.285 -0.413 RESID 90 (I): C 172.415 172.415 173.689 -1.274 RESID 90 (I): CA 60.913 60.913 59.503 1.410 RESID 90 (I): CB 39.908 39.908 40.560 -0.652 RESID 90 (I): H 8.791 8.791 8.952 -0.161 RESID 91 (A): N 130.575 130.575 128.923 1.652 RESID 91 (A): HA 5.085 5.085 5.578 -0.493 RESID 91 (A): C 174.101 174.101 174.749 -0.648 RESID 91 (A): CA 48.820 48.820 49.352 -0.532 RESID 91 (A): CB 22.050 22.050 23.044 -0.994 RESID 91 (A): H 9.323 9.323 9.010 0.313 RESID 92 (L): N 125.621 125.621 122.674 2.947 RESID 92 (L): HA 4.746 4.746 5.229 -0.483 RESID 92 (L): C 178.320 178.320 175.190 3.130 RESID 92 (L): CA 56.910 56.910 53.362 3.548 RESID 92 (L): CB 43.450 43.450 45.990 -2.540 RESID 92 (L): H 8.038 8.038 8.470 -0.432 RESID 93 (G): N 112.841 112.841 109.894 2.947 RESID 93 (G): C 174.247 174.247 171.406 2.841 RESID 93 (G): CA 46.810 46.810 46.094 0.716 RESID 93 (G): H 8.693 8.693 8.298 0.395 RESID 94 (D): N 123.084 123.084 120.896 2.188 RESID 94 (D): HA 5.598 5.598 5.562 0.036 RESID 94 (D): C 176.405 176.405 177.280 -0.875 RESID 94 (D): CA 54.740 54.740 52.619 2.121 RESID 94 (D): CB 43.760 43.760 42.672 1.088 RESID 95 (S): N 126.113 126.113 121.083 5.030 RESID 95 (S): HA 3.913 3.913 4.199 -0.286 RESID 95 (S): C 175.379 175.379 175.188 0.191 RESID 95 (S): CA 60.450 60.450 60.576 -0.126 RESID 95 (S): CB 61.450 61.450 62.664 -1.214 RESID 95 (S): H 9.350 9.350 9.420 -0.070 RESID 96 (S): N 120.350 120.350 116.855 3.495 RESID 96 (S): HA 4.095 4.095 4.098 -0.003 RESID 96 (S): C 174.154 174.154 173.932 0.222 RESID 96 (S): CA 60.532 60.532 60.483 0.049 RESID 96 (S): CB 62.714 62.714 63.032 -0.318 RESID 96 (S): H 9.232 9.232 8.251 0.981 RESID 97 (Y): N 121.261 121.261 118.373 2.888 RESID 97 (Y): HA 4.317 4.317 4.669 -0.352 RESID 97 (Y): C 175.741 175.741 177.549 -1.808 RESID 97 (Y): CA 57.308 57.308 56.370 0.938 RESID 97 (Y): CB 38.578 38.578 40.193 -1.615 RESID 97 (Y): H 7.867 7.867 7.461 0.406 RESID 98 (V): N 119.295 119.295 120.611 -1.316 RESID 98 (V): HA 3.880 3.880 3.898 -0.018 RESID 98 (V): C 177.551 177.551 175.982 1.569 RESID 98 (V): CA 65.000 65.000 64.906 0.093 RESID 98 (V): CB 31.975 31.975 31.608 0.367 RESID 98 (V): H 8.287 8.287 8.764 -0.477 RESID 99 (N): N 118.985 118.985 116.019 2.966 RESID 99 (N): HA 5.057 5.057 4.867 0.190 RESID 99 (N): C 177.463 177.463 175.501 1.962 RESID 99 (N): CA 52.526 52.526 52.580 -0.054 RESID 99 (N): CB 37.406 37.406 40.352 -2.946 RESID 99 (N): H 8.312 8.312 7.550 0.762 RESID 100 (F): N 127.036 127.036 121.809 5.227 RESID 100 (F): HA 5.103 5.103 4.033 1.070 RESID 100 (F): C 175.806 175.806 175.051 0.755 RESID 100 (F): CA 57.180 57.180 60.484 -3.304 RESID 100 (F): CB 39.179 39.179 37.785 1.394 RESID 100 (F): H 8.144 8.144 7.928 0.216 RESID 101 (C): N 120.536 120.536 120.363 0.173 RESID 101 (C): HA 3.505 3.505 4.122 -0.617 RESID 101 (C): C 175.061 175.061 175.894 -0.833 RESID 101 (C): CA 63.460 63.460 59.341 4.119 RESID 101 (C): CB 25.123 25.123 26.096 -0.973 RESID 101 (C): H 9.459 9.459 7.719 1.740 RESID 102 (N): N 115.763 115.763 121.614 -5.851 RESID 102 (N): HA 4.222 4.222 4.332 -0.110 RESID 102 (N): C 177.024 177.024 176.578 0.446 RESID 102 (N): CA 56.919 56.919 56.904 0.015 RESID 102 (N): CB 39.207 39.207 38.511 0.696 RESID 102 (N): H 7.188 7.188 8.025 -0.837 RESID 103 (G): N 109.259 109.259 106.752 2.507 RESID 103 (G): C 174.936 174.936 175.768 -0.832 RESID 103 (G): CA 46.868 46.868 46.911 -0.043 RESID 103 (G): H 9.310 9.310 8.362 0.948 RESID 104 (G): N 107.133 107.133 109.879 -2.746 RESID 104 (G): C 174.918 174.918 176.099 -1.181 RESID 104 (G): CA 47.125 47.125 46.382 0.743 RESID 104 (G): H 6.864 6.864 7.760 -0.896 RESID 105 (K): N 120.477 120.477 122.816 -2.339 RESID 105 (K): HA 3.909 3.909 3.985 -0.076 RESID 105 (K): C 179.483 179.483 179.215 0.268 RESID 105 (K): CA 60.559 60.559 59.895 0.664 RESID 105 (K): CB 32.086 32.086 32.302 -0.216 RESID 106 (Q): N 119.776 119.776 118.824 0.952 RESID 106 (Q): HA 4.176 4.176 4.085 0.091 RESID 106 (Q): C 179.395 179.395 178.596 0.799 RESID 106 (Q): CA 59.116 59.116 58.911 0.205 RESID 106 (Q): CB 29.337 29.337 28.614 0.723 RESID 106 (Q): H 8.516 8.516 8.358 0.158 RESID 107 (F): N 123.271 123.271 120.012 3.259 RESID 107 (F): HA 4.212 4.212 4.335 -0.123 RESID 107 (F): C 178.316 178.316 177.321 0.995 RESID 107 (F): CA 62.570 62.570 61.047 1.523 RESID 107 (F): CB 39.919 39.919 39.253 0.666 RESID 107 (F): H 7.746 7.746 7.634 0.112 RESID 108 (D): N 117.940 117.940 119.952 -2.012 RESID 108 (D): HA 4.377 4.377 4.502 -0.125 RESID 108 (D): C 177.416 177.416 178.825 -1.409 RESID 108 (D): CA 58.469 58.469 57.280 1.189 RESID 108 (D): CB 44.090 44.090 41.163 2.927 RESID 109 (A): N 118.985 118.985 122.892 -3.907 RESID 109 (A): HA 4.060 4.060 4.056 0.004 RESID 109 (A): C 180.599 180.599 179.160 1.439 RESID 109 (A): CA 55.118 55.118 54.981 0.137 RESID 109 (A): CB 18.137 18.137 18.538 -0.401 RESID 109 (A): H 8.290 8.290 8.300 -0.010 RESID 110 (L): N 120.842 120.842 117.973 2.869 RESID 110 (L): HA 4.086 4.086 3.840 0.246 RESID 110 (L): C 177.909 177.909 177.236 0.673 RESID 110 (L): CA 57.797 57.797 57.331 0.466 RESID 110 (L): CB 41.679 41.679 41.651 0.028 RESID 110 (L): H 7.749 7.749 7.518 0.231 RESID 111 (L): N 117.658 117.658 114.799 2.859 RESID 111 (L): HA 3.713 3.713 4.090 -0.377 RESID 111 (L): C 179.924 179.924 178.897 1.027 RESID 111 (L): CA 58.212 58.212 55.994 2.218 RESID 111 (L): CB 38.962 38.962 41.780 -2.818 RESID 111 (L): H 7.737 7.737 7.379 0.358 RESID 112 (Q): N 119.073 119.073 120.161 -1.088 RESID 112 (Q): HA 4.142 4.142 4.137 0.005 RESID 112 (Q): C 181.257 181.257 178.998 2.259 RESID 112 (Q): CA 58.985 58.985 58.755 0.230 RESID 112 (Q): CB 29.368 29.368 28.387 0.981 RESID 112 (Q): H 8.462 8.462 7.953 0.509 RESID 113 (E): N 123.470 123.470 119.151 4.319 RESID 113 (E): HA 4.193 4.193 4.097 0.096 RESID 113 (E): C 178.068 178.068 177.184 0.884 RESID 113 (E): CA 59.243 59.243 58.519 0.724 RESID 113 (E): CB 29.288 29.288 29.537 -0.249 RESID 114 (Q): N 117.862 117.862 116.312 1.550 RESID 114 (Q): HA 4.599 4.599 4.737 -0.138 RESID 114 (Q): C 174.545 174.545 174.742 -0.197 RESID 114 (Q): CA 56.487 56.487 54.637 1.850 RESID 114 (Q): CB 25.764 25.764 29.583 -3.819 RESID 114 (Q): H 7.510 7.510 7.452 0.058 RESID 115 (S): N 109.754 109.754 112.699 -2.945 RESID 115 (S): HA 4.193 4.193 3.993 0.200 RESID 115 (S): C 172.384 172.384 173.914 -1.530 RESID 115 (S): CA 60.405 60.405 58.844 1.561 RESID 115 (S): CB 61.365 61.365 62.131 -0.766 RESID 115 (S): H 7.942 7.942 8.166 -0.224 RESID 116 (A): N 121.647 121.647 123.959 -2.312 RESID 116 (A): HA 4.803 4.803 4.284 0.519 RESID 116 (A): C 176.827 176.827 177.269 -0.442 RESID 116 (A): CA 51.772 51.772 52.991 -1.219 RESID 116 (A): CB 21.370 21.370 19.636 1.734 RESID 116 (A): H 7.798 7.798 7.910 -0.112 RESID 117 (Q): N 118.679 118.679 120.900 -2.221 RESID 117 (Q): HA 4.611 4.611 4.516 0.096 RESID 117 (Q): C 173.863 173.863 175.214 -1.351 RESID 117 (Q): CA 54.672 54.672 54.102 0.570 RESID 117 (Q): CB 30.843 30.843 29.763 1.080 RESID 117 (Q): H 8.591 8.591 8.785 -0.194 RESID 118 (R): N 128.711 128.711 125.149 3.562 RESID 118 (R): HA 3.359 3.359 3.916 -0.557 RESID 118 (R): C 176.859 176.859 176.253 0.606 RESID 118 (R): CA 56.149 56.149 57.080 -0.931 RESID 118 (R): CB 30.320 30.320 30.288 0.032 RESID 119 (V): N 132.609 132.609 126.322 6.287 RESID 119 (V): HA 4.128 4.128 4.312 -0.184 RESID 119 (V): C 176.801 176.801 174.628 2.173 RESID 119 (V): CA 62.278 62.278 61.635 0.643 RESID 119 (V): CB 32.689 32.689 30.286 2.403 RESID 119 (V): H 9.568 9.568 8.804 0.764 RESID 120 (G): N 116.879 116.879 106.877 10.002 RESID 120 (G): C 172.806 172.806 172.403 0.403 RESID 120 (G): CA 44.087 44.087 45.077 -0.990 RESID 120 (G): H 8.771 8.771 7.231 1.540 RESID 121 (E): N 119.353 119.353 119.148 0.205 RESID 121 (E): HA 4.671 4.671 4.758 -0.087 RESID 121 (E): C 177.354 177.354 175.751 1.603 RESID 121 (E): CA 54.568 54.568 54.871 -0.303 RESID 121 (E): CB 31.658 31.658 33.331 -1.673 RESID 122 (M): N 123.600 123.600 123.616 -0.016 RESID 122 (M): HA 4.469 4.469 4.617 -0.148 RESID 122 (M): C 175.555 175.555 175.497 0.058 RESID 122 (M): CA 56.925 56.925 56.283 0.642 RESID 122 (M): CB 34.256 34.256 33.311 0.945 RESID 122 (M): H 8.917 8.917 8.632 0.285 RESID 123 (L): N 130.351 130.351 127.685 2.666 RESID 123 (L): HA 4.348 4.348 4.479 -0.131 RESID 123 (L): C 173.492 173.492 174.573 -1.081 RESID 123 (L): CA 53.800 53.800 53.970 -0.170 RESID 123 (L): CB 41.185 41.185 42.579 -1.394 RESID 123 (L): H 7.667 7.667 8.347 -0.680 RESID 124 (L): N 127.925 127.925 127.521 0.404 RESID 124 (L): HA 5.059 5.059 4.760 0.299 RESID 124 (L): C 176.395 176.395 176.404 -0.009 RESID 124 (L): CA 54.190 54.190 53.440 0.750 RESID 124 (L): CB 41.240 41.240 42.267 -1.027 RESID 124 (L): H 8.385 8.385 8.455 -0.070 RESID 125 (I): N 125.353 125.353 125.330 0.023 RESID 125 (I): HA 4.168 4.168 4.122 0.046 RESID 125 (I): C 173.620 173.620 174.909 -1.289 RESID 125 (I): CA 61.563 61.563 61.552 0.011 RESID 125 (I): CB 39.350 39.350 39.052 0.298 RESID 125 (I): H 8.991 8.991 8.733 0.258 RESID 126 (D): N 126.912 126.912 127.578 -0.666 RESID 126 (D): HA 5.057 5.057 5.345 -0.288 RESID 126 (D): C 177.281 177.281 176.315 0.966 RESID 126 (D): CA 51.650 51.650 52.652 -1.002 RESID 126 (D): CB 42.040 42.040 42.454 -0.414 RESID 127 (A): N 131.253 131.253 130.440 0.813 RESID 127 (A): HA 4.319 4.319 4.442 -0.123 RESID 127 (A): C 178.727 178.727 178.590 0.137 RESID 127 (A): CA 54.820 54.820 54.209 0.611 RESID 127 (A): CB 19.130 19.130 18.968 0.162 RESID 127 (A): H 10.021 10.021 8.967 1.054 RESID 128 (S): N 111.765 111.765 113.487 -1.722 RESID 128 (S): HA 4.208 4.208 4.241 -0.033 RESID 128 (S): C 174.873 174.873 175.193 -0.320 RESID 128 (S): CA 62.010 62.010 60.549 1.461 RESID 128 (S): CB 63.330 63.330 63.592 -0.262 RESID 128 (S): H 8.402 8.402 8.308 0.094 RESID 129 (E): N 119.983 119.983 116.509 3.474 RESID 129 (E): HA 4.474 4.474 4.426 0.048 RESID 129 (E): C 176.030 176.030 176.369 -0.339 RESID 129 (E): CA 56.407 56.407 56.359 0.048 RESID 129 (E): CB 32.430 32.430 31.416 1.014 RESID 130 (N): N 116.806 116.806 119.881 -3.075 RESID 130 (N): HA 5.245 5.245 5.081 0.164 RESID 130 (N): C 171.685 171.685 173.735 -2.050 RESID 130 (N): CA 51.020 51.020 50.369 0.651 RESID 130 (N): CB 40.180 40.180 40.007 0.173 RESID 130 (N): H 8.440 8.440 8.285 0.155 RESID 131 (P): HA 4.564 4.564 4.585 -0.021 RESID 131 (P): C 176.382 176.382 176.454 -0.072 RESID 131 (P): CA 63.853 63.853 63.607 0.246 RESID 131 (P): CB 32.247 32.247 32.067 0.180 RESID 132 (E): N 120.155 120.155 120.190 -0.035 RESID 132 (E): HA 5.107 5.107 4.853 0.254 RESID 132 (E): C 174.629 174.629 175.150 -0.521 RESID 132 (E): CA 53.055 53.055 53.050 0.005 RESID 132 (E): CB 29.318 29.318 29.422 -0.103 RESID 133 (P): HA 4.000 4.000 4.185 -0.185 RESID 133 (P): C 177.798 177.798 178.601 -0.803 RESID 133 (P): CA 65.684 65.684 65.290 0.394 RESID 133 (P): CB 31.833 31.833 31.853 -0.020 RESID 134 (E): N 123.048 123.048 118.683 4.365 RESID 134 (E): HA 5.300 5.300 3.990 1.310 RESID 134 (E): C 178.429 178.429 178.365 0.064 RESID 134 (E): CA 57.494 57.494 59.933 -2.439 RESID 134 (E): CB 26.760 26.760 29.096 -2.336 RESID 135 (T): N 113.971 113.971 111.011 2.960 RESID 135 (T): HA 4.176 4.176 4.224 -0.048 RESID 135 (T): C 176.490 176.490 176.023 0.467 RESID 135 (T): CA 64.979 64.979 65.530 -0.551 RESID 135 (T): CB 69.064 69.064 68.442 0.622 RESID 135 (T): H 8.025 8.025 8.072 -0.047 RESID 136 (E): N 119.297 119.297 120.530 -1.233 RESID 136 (E): HA 4.600 4.600 4.419 0.181 RESID 136 (E): C 178.528 178.528 177.036 1.492 RESID 136 (E): CA 56.407 56.407 57.147 -0.740 RESID 136 (E): CB 32.221 32.221 30.323 1.899 RESID 137 (S): N 117.339 117.339 113.291 4.048 RESID 137 (S): HA 4.019 4.019 4.626 -0.607 RESID 137 (S): C 175.727 175.727 176.073 -0.346 RESID 137 (S): CA 62.337 62.337 59.563 2.774 RESID 137 (S): CB 61.527 61.527 65.429 -3.902 RESID 137 (S): H 8.905 8.905 7.718 1.187 RESID 138 (N): N 124.278 124.278 122.620 1.658 RESID 138 (N): HA 4.621 4.621 4.660 -0.039 RESID 138 (N): C 175.787 175.787 174.983 0.804 RESID 138 (N): CA 57.690 57.690 57.823 -0.133 RESID 138 (N): CB 34.196 34.196 37.305 -3.109 RESID 138 (N): H 8.481 8.481 8.918 -0.437 RESID 139 (P): HA 4.469 4.469 4.509 -0.040 RESID 139 (P): C 180.133 180.133 178.669 1.464 RESID 139 (P): CA 65.698 65.698 64.830 0.868 RESID 139 (P): CB 30.591 30.591 31.442 -0.851 RESID 140 (W): N 120.294 120.294 120.958 -0.664 RESID 140 (W): HA 4.341 4.341 4.353 -0.012 RESID 140 (W): C 179.336 179.336 177.717 1.619 RESID 140 (W): CA 62.303 62.303 61.524 0.779 RESID 140 (W): CB 30.884 30.884 29.247 1.637 RESID 140 (W): H 7.067 7.067 7.836 -0.769 RESID 141 (V): N 123.735 123.735 118.618 5.117 RESID 141 (V): HA 3.763 3.763 3.658 0.105 RESID 141 (V): C 177.493 177.493 178.229 -0.736 RESID 141 (V): CA 66.720 66.720 67.351 -0.631 RESID 141 (V): CB 31.420 31.420 31.502 -0.082 RESID 141 (V): H 9.699 9.699 8.673 1.026 RESID 142 (E): N 120.710 120.710 119.775 0.935 RESID 142 (E): HA 3.752 3.752 4.158 -0.406 RESID 142 (E): C 178.906 178.906 178.791 0.115 RESID 142 (E): CA 59.516 59.516 59.459 0.057 RESID 142 (E): CB 29.579 29.579 29.588 -0.009 RESID 143 (Q): N 115.452 115.452 120.522 -5.070 RESID 143 (Q): HA 4.333 4.333 4.033 0.300 RESID 143 (Q): C 177.691 177.691 177.320 0.371 RESID 143 (Q): CA 59.232 59.232 59.330 -0.098 RESID 143 (Q): CB 28.564 28.564 28.965 -0.401 RESID 144 (W): N 127.610 127.610 122.200 5.410 RESID 144 (W): HA 3.355 3.355 4.006 -0.651 RESID 144 (W): C 178.191 178.191 178.833 -0.642 RESID 144 (W): CA 62.853 62.853 60.799 2.054 RESID 144 (W): CB 28.564 28.564 28.799 -0.235 RESID 144 (W): H 9.263 9.263 8.608 0.655 RESID 145 (G): N 129.700 129.700 104.869 24.831 RESID 145 (G): C 177.335 177.335 175.131 2.204 RESID 145 (G): CA 46.801 46.801 47.381 -0.580 RESID 145 (G): H 8.841 8.841 8.794 0.047 RESID 146 (T): N 111.360 111.360 114.499 -3.139 RESID 146 (T): HA 4.329 4.329 4.095 0.234 RESID 146 (T): C 175.550 175.550 175.483 0.067 RESID 146 (T): CA 63.380 63.380 64.904 -1.524 RESID 146 (T): CB 69.764 69.764 68.563 1.201 RESID 146 (T): H 7.543 7.543 7.584 -0.041 RESID 147 (L): N 121.255 121.255 119.376 1.879 RESID 147 (L): HA 4.070 4.070 4.231 -0.161 RESID 147 (L): C 177.137 177.137 176.265 0.872 RESID 147 (L): CA 54.603 54.603 54.617 -0.014 RESID 147 (L): CB 41.165 41.165 41.848 -0.683 RESID 147 (L): H 7.471 7.471 7.338 0.133 RESID 148 (L): N 117.751 117.751 118.846 -1.095 RESID 148 (L): HA 3.726 3.726 3.520 0.206 RESID 148 (L): C 175.594 175.594 177.460 -1.866 RESID 148 (L): CA 53.829 53.829 54.686 -0.857 RESID 148 (L): CB 39.700 39.700 40.752 -1.052 RESID 148 (L): H 6.483 6.483 7.027 -0.544 N HA C CA CB H RESID 3 (E): 4.350 -0.141 -0.656 0.816 -0.891 ----- RESID 4 (I): -1.964 0.190 0.051 1.915 4.394 -0.172 RESID 5 (G): 6.753 ----- -0.992 0.533 ----- 0.572 RESID 6 (I): 1.803 0.589 -0.461 0.144 -0.065 0.569 RESID 7 (F): 0.774 -0.265 -0.332 1.557 1.319 -0.086 RESID 8 (V): 1.088 -0.231 -0.755 2.235 -0.093 -1.288 RESID 9 (G): 2.688 ----- -1.753 -0.122 ----- 0.495 RESID 10 (T): -0.726 0.040 -1.782 0.111 0.223 -0.425 RESID 11 (M): 7.358 -0.050 2.360 -0.141 -1.629 2.150 RESID 12 (Y): 2.715 0.200 -0.015 -2.425 -2.064 0.846 RESID 13 (G): 4.852 ----- 1.945 0.708 ----- 0.263 RESID 14 (N): 9.822 -0.049 1.526 2.220 -0.006 2.282 RESID 15 (S): 5.092 -0.348 0.126 1.900 0.837 2.967 RESID 16 (L): -4.983 -0.087 -1.128 0.079 -0.050 -1.268 RESID 17 (L): 3.163 0.204 1.040 0.859 -0.921 -0.637 RESID 18 (V): 0.001 -0.377 0.901 0.943 0.205 0.554 RESID 19 (A): 0.729 -0.156 -1.259 0.108 2.462 0.252 RESID 20 (E): 0.839 0.133 1.773 0.073 -0.392 ----- RESID 21 (E): 3.072 -0.036 0.604 0.203 -0.188 ----- RESID 22 (A): -0.144 0.063 -0.280 -0.882 -0.102 -0.024 RESID 23 (E): 0.996 -0.503 -0.283 0.860 -0.687 ----- RESID 24 (A): 0.339 -0.018 1.214 0.366 -0.188 -0.244 RESID 25 (I): 2.342 0.046 0.230 -0.882 1.079 -0.607 RESID 26 (L): -0.443 -0.032 0.506 0.072 -0.725 0.267 RESID 27 (T): 2.146 0.285 1.738 -0.694 0.107 0.569 RESID 28 (A): 3.300 0.058 0.452 0.391 -0.628 -0.339 RESID 29 (Q): 0.886 -0.045 0.018 0.485 0.021 -0.540 RESID 30 (G): 1.506 ----- 0.027 -0.286 ----- 0.394 RESID 31 (H): 0.330 0.103 0.550 0.023 1.168 -0.358 RESID 32 (K): 2.608 0.048 -0.294 0.210 -1.548 ----- RESID 33 (A): 5.024 0.311 -0.327 -0.917 0.136 0.469 RESID 34 (T): 1.868 -0.267 -1.723 0.115 0.884 -0.514 RESID 35 (V): 1.206 -0.172 -1.010 -0.529 0.841 -0.292 RESID 36 (F): 2.416 -0.286 -0.997 1.000 0.186 0.205 RESID 37 (E): 2.359 0.285 0.016 -2.089 1.577 ----- RESID 38 (D): 1.561 -0.310 -0.188 3.673 -0.552 ----- RESID 39 (P): ----- 0.063 0.330 0.133 0.382 ----- RESID 40 (E): 2.083 -0.020 0.583 -0.540 0.309 ----- RESID 41 (L): 0.887 -0.085 0.677 0.267 -0.572 0.250 RESID 42 (S): -3.557 -0.178 0.663 0.038 -2.363 -0.489 RESID 43 (D): 0.399 -0.226 -0.227 1.452 1.851 ----- RESID 44 (W): -2.546 -0.047 -1.165 0.763 0.263 0.197 RESID 45 (L): -6.771 0.025 0.492 -0.181 0.366 -1.083 RESID 46 (P): ----- 0.147 -0.638 0.330 0.950 ----- RESID 47 (Y): -1.756 -0.481 -1.551 1.089 -0.312 0.633 RESID 48 (Q): -2.200 -0.060 -2.823 1.541 2.751 -0.424 RESID 49 (D): -1.426 0.204 0.438 -3.058 -0.725 ----- RESID 50 (K): 6.998 -0.059 -2.418 -1.127 -1.592 ----- RESID 51 (Y): 3.336 0.464 1.005 -0.772 -0.327 -0.178 RESID 52 (V): -2.518 0.293 0.192 -0.683 0.312 -0.202 RESID 53 (L): 4.906 -0.516 0.737 -1.793 -0.852 0.258 RESID 54 (V): 5.919 -0.585 -0.638 1.698 -1.838 -0.129 RESID 55 (V): 0.468 0.297 -0.185 -1.655 0.132 -0.360 RESID 56 (T): -5.973 0.992 0.024 -1.920 -2.410 -0.296 RESID 57 (S): 11.590 0.173 0.037 0.037 -1.988 -0.571 RESID 58 (T): -9.395 -0.640 -1.705 -0.035 2.117 -1.992 RESID 59 (T): 10.120 -1.135 -2.115 -2.386 -1.220 0.166 RESID 60 (G): -0.659 ----- 0.854 1.236 ----- -0.297 RESID 61 (Q): 7.947 0.532 0.185 -0.916 -0.079 0.661 RESID 62 (G): 4.236 ----- 0.129 1.101 ----- 0.312 RESID 63 (D): 1.122 -0.322 1.683 1.734 -1.267 ----- RESID 64 (L): -0.064 -0.504 -1.777 0.854 -0.905 -0.085 RESID 65 (P): ----- -0.343 -0.617 0.253 -0.208 ----- RESID 66 (D): 1.299 -0.240 1.277 1.314 0.216 ----- RESID 67 (S): -1.511 -0.094 0.340 -0.228 0.502 0.174 RESID 68 (I): 0.755 0.674 -1.097 -0.006 3.991 0.102 RESID 69 (V): 2.910 -0.137 -0.230 -0.343 0.802 -0.486 RESID 70 (P): ----- 0.009 3.026 0.874 -0.266 ----- RESID 71 (L): 1.070 -0.438 -1.271 101.032 -0.998 0.065 RESID 72 (F): -0.648 -0.628 -0.828 0.025 0.516 -0.760 RESID 73 (Q): -1.010 -0.371 -0.644 -0.309 0.625 0.438 RESID 74 (G): -1.107 ----- -0.269 0.946 ----- 0.140 RESID 75 (I): 1.854 -0.391 1.356 0.304 0.632 0.159 RESID 76 (K): 0.272 -0.413 -0.644 0.167 0.275 ----- RESID 77 (D): -0.644 -0.063 1.135 0.599 -0.111 ----- RESID 78 (S): -0.637 0.216 0.418 6.262 -4.347 -0.010 RESID 79 (L): 0.647 0.265 -2.087 -1.190 -3.887 -0.542 RESID 80 (G): 1.502 ----- -0.225 -0.492 ----- -0.570 RESID 81 (F): 2.265 0.474 1.886 -0.916 -0.376 0.220 RESID 82 (Q): 2.201 0.264 -0.942 0.219 3.132 1.032 RESID 83 (P): ----- 0.038 1.035 -0.985 0.347 ----- RESID 84 (N): 3.550 0.287 -1.639 -0.541 1.579 0.022 RESID 85 (L): 2.762 -0.293 0.154 0.186 -0.457 -0.367 RESID 86 (R): 5.658 0.427 0.088 -0.493 -1.005 ----- RESID 87 (Y): -0.669 0.658 -0.880 -1.293 3.945 0.683 RESID 88 (G): 4.420 ----- 0.967 -0.707 ----- 0.729 RESID 89 (V): -1.421 0.201 -0.845 0.059 0.800 -1.057 RESID 90 (I): 0.836 -0.413 -1.274 1.410 -0.652 -0.161 RESID 91 (A): 1.652 -0.493 -0.648 -0.532 -0.994 0.313 RESID 92 (L): 2.947 -0.483 3.130 3.548 -2.540 -0.432 RESID 93 (G): 2.947 ----- 2.841 0.716 ----- 0.395 RESID 94 (D): 2.188 0.036 -0.875 2.121 1.088 ----- RESID 95 (S): 5.030 -0.286 0.191 -0.126 -1.214 -0.070 RESID 96 (S): 3.495 -0.003 0.222 0.049 -0.318 0.981 RESID 97 (Y): 2.888 -0.352 -1.808 0.938 -1.615 0.406 RESID 98 (V): -1.316 -0.018 1.569 0.093 0.367 -0.477 RESID 99 (N): 2.966 0.190 1.962 -0.054 -2.946 0.762 RESID 100 (F): 5.227 1.070 0.755 -3.304 1.394 0.216 RESID 101 (C): 0.173 -0.617 -0.833 4.119 -0.973 1.740 RESID 102 (N): -5.851 -0.110 0.446 0.015 0.696 -0.837 RESID 103 (G): 2.507 ----- -0.832 -0.043 ----- 0.948 RESID 104 (G): -2.746 ----- -1.181 0.743 ----- -0.896 RESID 105 (K): -2.339 -0.076 0.268 0.664 -0.216 ----- RESID 106 (Q): 0.952 0.091 0.799 0.205 0.723 0.158 RESID 107 (F): 3.259 -0.123 0.995 1.523 0.666 0.112 RESID 108 (D): -2.012 -0.125 -1.409 1.189 2.927 ----- RESID 109 (A): -3.907 0.004 1.439 0.137 -0.401 -0.010 RESID 110 (L): 2.869 0.246 0.673 0.466 0.028 0.231 RESID 111 (L): 2.859 -0.377 1.027 2.218 -2.818 0.358 RESID 112 (Q): -1.088 0.005 2.259 0.230 0.981 0.509 RESID 113 (E): 4.319 0.096 0.884 0.724 -0.249 ----- RESID 114 (Q): 1.550 -0.138 -0.197 1.850 -3.819 0.058 RESID 115 (S): -2.945 0.200 -1.530 1.561 -0.766 -0.224 RESID 116 (A): -2.312 0.519 -0.442 -1.219 1.734 -0.112 RESID 117 (Q): -2.221 0.096 -1.351 0.570 1.080 -0.194 RESID 118 (R): 3.562 -0.557 0.606 -0.931 0.032 ----- RESID 119 (V): 6.287 -0.184 2.173 0.643 2.403 0.764 RESID 120 (G): 10.002 ----- 0.403 -0.990 ----- 1.540 RESID 121 (E): 0.205 -0.087 1.603 -0.303 -1.673 ----- RESID 122 (M): -0.016 -0.148 0.058 0.642 0.945 0.285 RESID 123 (L): 2.666 -0.131 -1.081 -0.170 -1.394 -0.680 RESID 124 (L): 0.404 0.299 -0.009 0.750 -1.027 -0.070 RESID 125 (I): 0.023 0.046 -1.289 0.011 0.298 0.258 RESID 126 (D): -0.666 -0.288 0.966 -1.002 -0.414 ----- RESID 127 (A): 0.813 -0.123 0.137 0.611 0.162 1.054 RESID 128 (S): -1.722 -0.033 -0.320 1.461 -0.262 0.094 RESID 129 (E): 3.474 0.048 -0.339 0.048 1.014 ----- RESID 130 (N): -3.075 0.164 -2.050 0.651 0.173 0.155 RESID 131 (P): ----- -0.021 -0.072 0.246 0.180 ----- RESID 132 (E): -0.035 0.254 -0.521 0.005 -0.103 ----- RESID 133 (P): ----- -0.185 -0.803 0.394 -0.020 ----- RESID 134 (E): 4.365 1.310 0.064 -2.439 -2.336 ----- RESID 135 (T): 2.960 -0.048 0.467 -0.551 0.622 -0.047 RESID 136 (E): -1.233 0.181 1.492 -0.740 1.899 ----- RESID 137 (S): 4.048 -0.607 -0.346 2.774 -3.902 1.187 RESID 138 (N): 1.658 -0.039 0.804 -0.133 -3.109 -0.437 RESID 139 (P): ----- -0.040 1.464 0.868 -0.851 ----- RESID 140 (W): -0.664 -0.012 1.619 0.779 1.637 -0.769 RESID 141 (V): 5.117 0.105 -0.736 -0.631 -0.082 1.026 RESID 142 (E): 0.935 -0.406 0.115 0.057 -0.009 ----- RESID 143 (Q): -5.070 0.300 0.371 -0.098 -0.401 ----- RESID 144 (W): 5.410 -0.651 -0.642 2.054 -0.235 0.655 RESID 145 (G): 24.831 ----- 2.204 -0.580 ----- 0.047 RESID 146 (T): -3.139 0.234 0.067 -1.524 1.201 -0.041 RESID 147 (L): 1.879 -0.161 0.872 -0.014 -0.683 0.133 RESID 148 (L): -1.095 0.206 -1.866 -0.857 -1.052 -0.544 DATA CS_STAT_INFO N RMS: 4.141 ppm Count: 138 Average Difference: -1.494 +/- 3.876 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 161 Average Difference: 0.007 +/- 0.412 ppm DATA CS_STAT_INFO C RMS: 1.160 ppm Count: 147 Average Difference: -0.028 +/- 1.164 ppm DATA CS_STAT_INFO CA RMS: 8.432 ppm Count: 147 Average Difference: -0.925 +/- 8.410 ppm DATA CS_STAT_INFO CB RMS: 1.497 ppm Count: 133 Average Difference: 0.103 +/- 1.499 ppm DATA CS_STAT_INFO HN RMS: 0.719 ppm Count: 109 Average Difference: -0.099 +/- 0.716 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.257 4.257 4.967 -0.710 RESID 2 (A): C 173.331 173.331 174.796 -1.465 RESID 2 (A): CA 51.641 51.641 50.709 0.932 RESID 2 (A): CB 20.315 20.315 22.422 -2.107 RESID 3 (E): N 122.603 122.603 120.386 2.217 RESID 3 (E): HA 5.295 5.295 5.362 -0.067 RESID 3 (E): C 174.634 174.634 175.114 -0.480 RESID 3 (E): CA 55.952 55.952 55.575 0.377 RESID 3 (E): CB 31.825 31.825 32.100 -0.275 RESID 4 (I): N 121.108 121.108 125.939 -4.831 RESID 4 (I): HA 5.092 5.092 5.066 0.026 RESID 4 (I): C 175.485 175.485 174.797 0.688 RESID 4 (I): CA 59.930 59.930 59.456 0.474 RESID 4 (I): CB 43.739 43.739 40.976 2.763 RESID 4 (I): H 8.850 8.850 8.905 -0.055 RESID 5 (G): N 120.022 120.022 113.169 6.853 RESID 5 (G): C 171.252 171.252 172.373 -1.121 RESID 5 (G): CA 43.910 43.910 43.401 0.509 RESID 5 (G): H 8.366 8.366 7.655 0.711 RESID 6 (I): N 127.376 127.376 124.633 2.743 RESID 6 (I): HA 5.249 5.249 4.592 0.657 RESID 6 (I): C 173.960 173.960 174.503 -0.543 RESID 6 (I): CA 60.061 60.061 60.079 -0.018 RESID 6 (I): CB 38.103 38.103 38.230 -0.127 RESID 6 (I): H 9.039 9.039 8.654 0.385 RESID 7 (F): N 127.723 127.723 126.869 0.854 RESID 7 (F): HA 4.728 4.728 5.121 -0.393 RESID 7 (F): C 174.461 174.461 174.878 -0.417 RESID 7 (F): CA 58.422 58.422 57.022 1.400 RESID 7 (F): CB 42.067 42.067 40.915 1.152 RESID 7 (F): H 8.921 8.921 8.993 -0.072 RESID 8 (V): N 122.014 122.014 120.212 1.802 RESID 8 (V): HA 4.867 4.867 5.115 -0.248 RESID 8 (V): C 175.511 175.511 176.004 -0.493 RESID 8 (V): CA 62.310 62.310 59.965 2.345 RESID 8 (V): CB 34.160 34.160 34.904 -0.744 RESID 8 (V): H 7.255 7.255 8.354 -1.099 RESID 9 (G): N 117.003 117.003 113.398 3.605 RESID 9 (G): C 171.067 171.067 172.322 -1.255 RESID 9 (G): CA 44.730 44.730 44.719 0.011 RESID 9 (G): H 9.405 9.405 8.504 0.901 RESID 10 (T): N 117.936 117.936 117.571 0.365 RESID 10 (T): HA 5.116 5.116 4.564 0.552 RESID 10 (T): C 171.636 171.636 173.737 -2.101 RESID 10 (T): CA 59.660 59.660 60.035 -0.375 RESID 10 (T): CB 71.876 71.876 71.051 0.825 RESID 10 (T): H 7.467 7.467 7.965 -0.498 RESID 11 (M): N 130.850 130.850 120.811 10.039 RESID 11 (M): HA 4.596 4.596 4.659 -0.063 RESID 11 (M): C 177.484 177.484 175.919 1.565 RESID 11 (M): CA 55.740 55.740 55.577 0.163 RESID 11 (M): CB 32.470 32.470 33.108 -0.638 RESID 11 (M): H 11.078 11.078 8.789 2.289 RESID 12 (Y): N 119.681 119.681 116.590 3.091 RESID 12 (Y): HA 4.936 4.936 4.741 0.195 RESID 12 (Y): C 176.883 176.883 176.743 0.140 RESID 12 (Y): CA 56.400 56.400 57.549 -1.149 RESID 12 (Y): CB 38.390 38.390 39.209 -0.819 RESID 12 (Y): H 8.626 8.626 7.613 1.013 RESID 13 (G): N 110.685 110.685 108.444 2.241 RESID 13 (G): C 176.800 176.800 175.454 1.346 RESID 13 (G): CA 46.048 46.048 45.373 0.675 RESID 13 (G): H 8.392 8.392 8.141 0.251 RESID 14 (N): N 130.657 130.657 120.356 10.301 RESID 14 (N): HA 4.432 4.432 4.483 -0.051 RESID 14 (N): C 178.769 178.769 177.306 1.463 RESID 14 (N): CA 58.504 58.504 56.535 1.970 RESID 14 (N): CB 38.367 38.367 38.423 -0.056 RESID 14 (N): H 11.051 11.051 8.567 2.484 RESID 15 (S): N 119.853 119.853 115.191 4.662 RESID 15 (S): HA 3.833 3.833 4.221 -0.388 RESID 15 (S): C 175.973 175.973 176.030 -0.057 RESID 15 (S): CA 62.590 62.590 60.622 1.968 RESID 15 (S): CB 63.883 63.883 63.060 0.823 RESID 15 (S): H 11.191 11.191 8.139 3.052 RESID 16 (L): N 119.295 119.295 124.147 -4.852 RESID 16 (L): HA 4.018 4.018 4.086 -0.068 RESID 16 (L): C 176.898 176.898 178.069 -1.171 RESID 16 (L): CA 57.352 57.352 57.343 0.009 RESID 16 (L): CB 41.722 41.722 41.749 -0.027 RESID 16 (L): H 6.422 6.422 7.683 -1.261 RESID 17 (L): N 122.509 122.509 119.369 3.140 RESID 17 (L): HA 4.232 4.232 4.024 0.208 RESID 17 (L): C 179.688 179.688 178.647 1.041 RESID 17 (L): CA 58.723 58.723 57.760 0.964 RESID 17 (L): CB 40.829 40.829 41.889 -1.060 RESID 17 (L): H 7.549 7.549 8.182 -0.633 RESID 18 (V): N 118.755 118.755 118.434 0.321 RESID 18 (V): HA 3.289 3.289 3.655 -0.366 RESID 18 (V): C 178.607 178.607 177.988 0.619 RESID 18 (V): CA 67.060 67.060 65.828 1.232 RESID 18 (V): CB 31.220 31.220 30.689 0.530 RESID 18 (V): H 7.888 7.888 7.352 0.536 RESID 19 (A): N 123.221 123.221 122.830 0.391 RESID 19 (A): HA 3.788 3.788 3.943 -0.155 RESID 19 (A): C 178.395 178.395 179.560 -1.165 RESID 19 (A): CA 55.590 55.590 55.580 0.010 RESID 19 (A): CB 20.480 20.480 18.074 2.406 RESID 19 (A): H 8.225 8.225 8.145 0.080 RESID 20 (E): N 119.581 119.581 118.802 0.779 RESID 20 (E): HA 4.033 4.033 3.911 0.122 RESID 20 (E): C 181.070 181.070 179.281 1.789 RESID 20 (E): CA 59.740 59.740 59.692 0.048 RESID 20 (E): CB 29.030 29.030 29.453 -0.423 RESID 21 (E): N 122.380 122.380 119.344 3.036 RESID 21 (E): HA 4.032 4.032 4.048 -0.016 RESID 21 (E): C 179.510 179.510 178.925 0.585 RESID 21 (E): CA 59.445 59.445 59.358 0.086 RESID 21 (E): CB 29.231 29.231 29.368 -0.137 RESID 22 (A): N 122.395 122.395 122.526 -0.131 RESID 22 (A): HA 4.059 4.059 4.026 0.033 RESID 22 (A): C 178.942 178.942 179.309 -0.367 RESID 22 (A): CA 54.750 54.750 55.678 -0.928 RESID 22 (A): CB 18.000 18.000 18.185 -0.185 RESID 22 (A): H 8.434 8.434 8.441 -0.007 RESID 23 (E): N 120.013 120.013 119.080 0.933 RESID 23 (E): HA 3.426 3.426 3.947 -0.521 RESID 23 (E): C 178.413 178.413 178.732 -0.319 RESID 23 (E): CA 60.410 60.410 59.547 0.862 RESID 23 (E): CB 28.910 28.910 29.625 -0.715 RESID 24 (A): N 122.821 122.821 122.503 0.318 RESID 24 (A): HA 4.058 4.058 4.076 -0.018 RESID 24 (A): C 181.090 181.090 179.879 1.211 RESID 24 (A): CA 55.550 55.550 55.221 0.329 RESID 24 (A): CB 18.070 18.070 18.276 -0.207 RESID 24 (A): H 7.451 7.451 7.893 -0.442 RESID 25 (I): N 121.721 121.721 119.264 2.457 RESID 25 (I): HA 3.684 3.684 3.644 0.040 RESID 25 (I): C 178.484 178.484 178.248 0.236 RESID 25 (I): CA 65.173 65.173 66.040 -0.867 RESID 25 (I): CB 39.134 39.134 38.048 1.086 RESID 25 (I): H 7.683 7.683 8.326 -0.643 RESID 26 (L): N 120.008 120.008 120.572 -0.564 RESID 26 (L): HA 4.175 4.175 4.196 -0.021 RESID 26 (L): C 179.957 179.957 179.487 0.470 RESID 26 (L): CA 58.030 58.030 57.922 0.108 RESID 26 (L): CB 41.210 41.210 41.902 -0.692 RESID 26 (L): H 8.626 8.626 8.335 0.291 RESID 27 (T): N 118.391 118.391 115.804 2.587 RESID 27 (T): HA 4.545 4.545 4.197 0.348 RESID 27 (T): C 179.074 179.074 176.523 2.551 RESID 27 (T): CA 65.946 65.946 66.621 -0.675 RESID 27 (T): CB 68.620 68.620 68.571 0.049 RESID 27 (T): H 8.782 8.782 8.177 0.605 RESID 28 (A): N 126.965 126.965 122.304 4.661 RESID 28 (A): HA 4.212 4.212 4.145 0.067 RESID 28 (A): C 179.423 179.423 179.319 0.104 RESID 28 (A): CA 54.860 54.860 54.279 0.581 RESID 28 (A): CB 17.650 17.650 18.324 -0.674 RESID 28 (A): H 7.787 7.787 8.002 -0.215 RESID 29 (Q): N 116.223 116.223 116.545 -0.322 RESID 29 (Q): HA 4.132 4.132 4.118 0.014 RESID 29 (Q): C 176.526 176.526 176.995 -0.469 RESID 29 (Q): CA 56.660 56.660 56.880 -0.220 RESID 29 (Q): CB 29.336 29.336 29.470 -0.134 RESID 29 (Q): H 7.359 7.359 8.085 -0.726 RESID 30 (G): N 106.607 106.607 104.498 2.109 RESID 30 (G): C 174.813 174.813 174.580 0.233 RESID 30 (G): CA 44.470 44.470 44.648 -0.178 RESID 30 (G): H 7.900 7.900 7.705 0.195 RESID 31 (H): N 120.071 120.071 120.656 -0.585 RESID 31 (H): HA 4.835 4.835 4.491 0.344 RESID 31 (H): C 174.690 174.690 173.939 0.751 RESID 31 (H): CA 55.940 55.940 56.697 -0.757 RESID 31 (H): CB 32.220 32.220 30.803 1.417 RESID 31 (H): H 7.556 7.556 7.950 -0.394 RESID 32 (K): N 122.416 122.416 120.273 2.143 RESID 32 (K): HA 4.729 4.729 4.621 0.108 RESID 32 (K): C 174.518 174.518 174.752 -0.234 RESID 32 (K): CA 54.906 54.906 55.434 -0.528 RESID 32 (K): CB 32.927 32.927 34.212 -1.286 RESID 33 (A): N 130.747 130.747 126.827 3.920 RESID 33 (A): HA 5.841 5.841 5.616 0.225 RESID 33 (A): C 175.582 175.582 176.055 -0.473 RESID 33 (A): CA 50.024 50.024 51.012 -0.988 RESID 33 (A): CB 22.439 22.439 22.388 0.051 RESID 33 (A): H 8.813 8.813 8.481 0.332 RESID 34 (T): N 117.711 117.711 117.074 0.637 RESID 34 (T): HA 4.360 4.360 4.599 -0.239 RESID 34 (T): C 171.283 171.283 173.134 -1.851 RESID 34 (T): CA 61.832 61.832 61.803 0.028 RESID 34 (T): CB 71.968 71.968 70.986 0.982 RESID 34 (T): H 7.793 7.793 8.427 -0.634 RESID 35 (V): N 127.185 127.185 126.548 0.637 RESID 35 (V): HA 4.159 4.159 4.289 -0.130 RESID 35 (V): C 174.646 174.646 175.429 -0.783 RESID 35 (V): CA 62.061 62.061 62.693 -0.632 RESID 35 (V): CB 32.673 32.673 32.272 0.401 RESID 35 (V): H 8.468 8.468 8.683 -0.215 RESID 36 (F): N 128.203 128.203 126.055 2.148 RESID 36 (F): HA 4.551 4.551 4.802 -0.251 RESID 36 (F): C 174.274 174.274 175.282 -1.008 RESID 36 (F): CA 57.868 57.868 57.002 0.866 RESID 36 (F): CB 40.423 40.423 40.254 0.169 RESID 36 (F): H 9.135 9.135 8.881 0.254 RESID 37 (E): N 124.111 124.111 121.861 2.250 RESID 37 (E): HA 4.450 4.450 4.162 0.288 RESID 37 (E): C 176.015 176.015 175.996 0.019 RESID 37 (E): CA 55.617 55.617 57.706 -2.090 RESID 37 (E): CB 31.744 31.744 30.167 1.577 RESID 38 (D): N 121.124 121.124 119.989 1.135 RESID 38 (D): HA 4.897 4.897 5.051 -0.154 RESID 38 (D): C 174.013 174.013 174.305 -0.292 RESID 38 (D): CA 54.494 54.494 50.880 3.614 RESID 38 (D): CB 40.735 40.735 41.235 -0.500 RESID 39 (P): HA 4.646 4.646 4.673 -0.027 RESID 39 (P): C 176.323 176.323 175.872 0.451 RESID 39 (P): CA 63.233 63.233 63.135 0.098 RESID 39 (P): CB 34.473 34.473 34.195 0.278 RESID 40 (E): N 119.725 119.725 118.089 1.636 RESID 40 (E): HA 4.719 4.719 4.526 0.193 RESID 40 (E): C 177.896 177.896 177.597 0.299 RESID 40 (E): CA 53.830 53.830 54.737 -0.907 RESID 40 (E): CB 33.505 33.505 32.983 0.522 RESID 41 (L): N 124.500 124.500 124.912 -0.412 RESID 41 (L): HA 3.899 3.899 4.048 -0.149 RESID 41 (L): C 178.785 178.785 177.640 1.145 RESID 41 (L): CA 58.544 58.544 58.332 0.212 RESID 41 (L): CB 41.674 41.674 41.985 -0.311 RESID 41 (L): H 9.202 9.202 9.123 0.079 RESID 42 (S): N 111.207 111.207 112.730 -1.523 RESID 42 (S): HA 4.013 4.013 4.217 -0.204 RESID 42 (S): C 176.393 176.393 175.030 1.363 RESID 42 (S): CA 61.564 61.564 60.492 1.072 RESID 42 (S): CB 60.532 60.532 62.600 -2.068 RESID 42 (S): H 8.412 8.412 8.267 0.145 RESID 43 (D): N 120.569 120.569 120.098 0.471 RESID 43 (D): HA 4.460 4.460 4.732 -0.272 RESID 43 (D): C 176.219 176.219 175.962 0.257 RESID 43 (D): CA 56.920 56.920 55.620 1.300 RESID 43 (D): CB 42.830 42.830 40.922 1.908 RESID 44 (W): N 119.197 119.197 120.775 -1.578 RESID 44 (W): HA 4.215 4.215 4.459 -0.244 RESID 44 (W): C 177.212 177.212 178.284 -1.072 RESID 44 (W): CA 59.458 59.458 58.327 1.131 RESID 44 (W): CB 30.394 30.394 30.825 -0.431 RESID 44 (W): H 7.441 7.441 7.550 -0.109 RESID 45 (L): N 115.001 115.001 122.015 -7.014 RESID 45 (L): HA 4.175 4.175 4.120 0.055 RESID 45 (L): C 176.359 176.359 175.558 0.801 RESID 45 (L): CA 59.501 59.501 59.601 -0.100 RESID 45 (L): CB 39.363 39.363 39.618 -0.255 RESID 45 (L): H 7.590 7.590 8.654 -1.064 RESID 46 (P): HA 4.373 4.373 4.104 0.269 RESID 46 (P): C 176.821 176.821 177.421 -0.600 RESID 46 (P): CA 65.173 65.173 65.497 -0.324 RESID 46 (P): CB 31.628 31.628 30.894 0.734 RESID 47 (Y): N 114.318 114.318 114.445 -0.127 RESID 47 (Y): HA 4.147 4.147 4.723 -0.576 RESID 47 (Y): C 175.807 175.807 176.750 -0.943 RESID 47 (Y): CA 59.193 59.193 57.546 1.647 RESID 47 (Y): CB 38.091 38.091 38.453 -0.362 RESID 47 (Y): H 8.276 8.276 8.164 0.112 RESID 48 (Q): N 117.482 117.482 119.262 -1.780 RESID 48 (Q): HA 3.875 3.875 4.064 -0.189 RESID 48 (Q): C 174.396 174.396 175.633 -1.237 RESID 48 (Q): CA 60.000 60.000 57.499 2.501 RESID 48 (Q): CB 30.961 30.961 28.237 2.724 RESID 48 (Q): H 7.313 7.313 7.477 -0.164 RESID 49 (D): N 115.298 115.298 115.852 -0.554 RESID 49 (D): HA 4.703 4.703 4.707 -0.004 RESID 49 (D): C 176.365 176.365 175.428 0.937 RESID 49 (D): CA 51.804 51.804 54.119 -2.315 RESID 49 (D): CB 40.204 40.204 40.928 -0.724 RESID 50 (K): N 124.506 124.506 119.654 4.852 RESID 50 (K): HA 4.593 4.593 4.719 -0.126 RESID 50 (K): C 173.073 173.073 175.273 -2.200 RESID 50 (K): CA 54.603 54.603 55.455 -0.852 RESID 50 (K): CB 33.504 33.504 35.193 -1.689 RESID 51 (Y): N 119.088 119.088 116.566 2.522 RESID 51 (Y): HA 6.079 6.079 5.760 0.319 RESID 51 (Y): C 175.893 175.893 175.505 0.388 RESID 51 (Y): CA 56.407 56.407 57.106 -0.699 RESID 51 (Y): CB 42.658 42.658 42.770 -0.112 RESID 51 (Y): H 7.772 7.772 7.975 -0.203 RESID 52 (V): N 112.744 112.744 114.866 -2.122 RESID 52 (V): HA 5.485 5.485 5.182 0.303 RESID 52 (V): C 173.932 173.932 173.960 -0.028 RESID 52 (V): CA 58.843 58.843 59.621 -0.778 RESID 52 (V): CB 36.318 36.318 35.918 0.400 RESID 52 (V): H 8.636 8.636 8.715 -0.079 RESID 53 (L): N 124.951 124.951 119.283 5.668 RESID 53 (L): HA 4.902 4.902 5.340 -0.438 RESID 53 (L): C 175.011 175.011 174.719 0.292 RESID 53 (L): CA 52.768 52.768 53.961 -1.193 RESID 53 (L): CB 45.254 45.254 46.211 -0.957 RESID 53 (L): H 9.163 9.163 8.609 0.554 RESID 54 (V): N 128.590 128.590 122.368 6.222 RESID 54 (V): HA 4.427 4.427 4.918 -0.491 RESID 54 (V): C 173.920 173.920 174.311 -0.391 RESID 54 (V): CA 62.000 62.000 61.417 0.583 RESID 54 (V): CB 32.659 32.659 35.205 -2.546 RESID 54 (V): H 8.635 8.635 8.102 0.533 RESID 55 (V): N 128.366 128.366 127.455 0.911 RESID 55 (V): HA 5.130 5.130 4.864 0.266 RESID 55 (V): C 174.780 174.780 174.828 -0.048 RESID 55 (V): CA 59.759 59.759 60.636 -0.877 RESID 55 (V): CB 32.870 32.870 31.787 1.083 RESID 55 (V): H 8.592 8.592 9.064 -0.472 RESID 56 (T): N 117.480 117.480 123.004 -5.524 RESID 56 (T): HA 6.170 6.170 5.187 0.983 RESID 56 (T): C 172.940 172.940 172.981 -0.041 RESID 56 (T): CA 58.470 58.470 61.372 -2.902 RESID 56 (T): CB 70.116 70.116 72.542 -2.426 RESID 56 (T): H 8.400 8.400 8.204 0.196 RESID 57 (S): N 127.922 127.922 116.021 11.901 RESID 57 (S): HA 5.474 5.474 5.218 0.256 RESID 57 (S): C 173.902 173.902 172.983 0.919 RESID 57 (S): CA 56.692 56.692 55.526 1.167 RESID 57 (S): CB 64.142 64.142 65.088 -0.946 RESID 57 (S): H 8.061 8.061 8.925 -0.865 RESID 58 (T): N 108.858 108.858 115.413 -6.555 RESID 58 (T): HA 4.441 4.441 5.159 -0.718 RESID 58 (T): C 172.910 172.910 173.907 -0.997 RESID 58 (T): CA 62.079 62.079 61.133 0.946 RESID 58 (T): CB 72.387 72.387 71.763 0.624 RESID 58 (T): H 6.312 6.312 8.342 -2.030 RESID 59 (T): N 122.985 122.985 116.656 6.329 RESID 59 (T): HA 3.349 3.349 4.495 -1.146 RESID 59 (T): C 172.660 172.660 174.043 -1.383 RESID 59 (T): CA 58.528 58.528 60.568 -2.040 RESID 59 (T): CB 69.981 69.981 70.985 -1.004 RESID 59 (T): H 8.799 8.799 8.894 -0.095 RESID 60 (G): N 107.060 107.060 109.402 -2.342 RESID 60 (G): C 175.153 175.153 174.686 0.467 RESID 60 (G): CA 47.536 47.536 46.605 0.931 RESID 60 (G): H 8.141 8.141 8.793 -0.652 RESID 61 (Q): N 121.782 121.782 113.612 8.170 RESID 61 (Q): HA 4.443 4.443 3.858 0.585 RESID 61 (Q): C 175.766 175.766 175.481 0.285 RESID 61 (Q): CA 55.634 55.634 56.828 -1.194 RESID 61 (Q): CB 27.455 27.455 27.885 -0.430 RESID 61 (Q): H 8.979 8.979 8.403 0.576 RESID 62 (G): N 107.952 107.952 104.396 3.556 RESID 62 (G): C 173.048 173.048 173.195 -0.147 RESID 62 (G): CA 46.231 46.231 44.941 1.290 RESID 62 (G): H 8.212 8.212 7.999 0.213 RESID 63 (D): N 120.902 120.902 120.131 0.771 RESID 63 (D): HA 4.626 4.626 4.971 -0.345 RESID 63 (D): C 175.914 175.914 174.715 1.199 RESID 63 (D): CA 53.562 53.562 51.970 1.592 RESID 63 (D): CB 43.298 43.298 44.070 -0.772 RESID 64 (L): N 120.919 120.919 119.396 1.523 RESID 64 (L): HA 4.270 4.270 4.740 -0.470 RESID 64 (L): C 173.858 173.858 175.471 -1.613 RESID 64 (L): CA 52.798 52.798 52.132 0.666 RESID 64 (L): CB 42.116 42.116 40.868 1.248 RESID 64 (L): H 8.228 8.228 8.287 -0.059 RESID 65 (P): HA 4.101 4.101 4.433 -0.332 RESID 65 (P): C 176.766 176.766 176.945 -0.179 RESID 65 (P): CA 62.595 62.595 62.002 0.593 RESID 65 (P): CB 32.509 32.509 33.087 -0.579 RESID 66 (D): N 122.708 122.708 121.406 1.302 RESID 66 (D): HA 4.163 4.163 4.362 -0.199 RESID 66 (D): C 178.411 178.411 177.074 1.337 RESID 66 (D): CA 57.800 57.800 56.121 1.679 RESID 66 (D): CB 40.476 40.476 40.561 -0.085 RESID 67 (S): N 112.123 112.123 113.132 -1.009 RESID 67 (S): HA 4.295 4.295 4.185 0.110 RESID 67 (S): C 175.629 175.629 174.590 1.039 RESID 67 (S): CA 60.793 60.793 60.665 0.128 RESID 67 (S): CB 64.140 64.140 63.472 0.668 RESID 67 (S): H 8.516 8.516 8.332 0.184 RESID 68 (I): N 121.520 121.520 118.188 3.332 RESID 68 (I): HA 5.116 5.116 4.340 0.776 RESID 68 (I): C 174.838 174.838 175.516 -0.678 RESID 68 (I): CA 60.748 60.748 60.984 -0.236 RESID 68 (I): CB 43.018 43.018 39.420 3.598 RESID 68 (I): H 7.964 7.964 8.036 -0.072 RESID 69 (V): N 126.643 126.643 123.452 3.191 RESID 69 (V): HA 3.690 3.690 3.898 -0.208 RESID 69 (V): C 174.622 174.622 175.269 -0.647 RESID 69 (V): CA 68.856 68.856 68.993 -0.137 RESID 69 (V): CB 29.982 29.982 28.794 1.188 RESID 69 (V): H 7.385 7.385 7.980 -0.595 RESID 70 (P): HA 4.278 4.278 4.400 -0.122 RESID 70 (P): C 180.963 180.963 178.926 2.037 RESID 70 (P): CA 66.590 66.590 65.716 0.874 RESID 70 (P): CB 30.902 30.902 31.224 -0.322 RESID 71 (L): N 119.953 119.953 120.803 -0.850 RESID 71 (L): HA 3.817 3.817 4.071 -0.254 RESID 71 (L): C 176.465 176.465 178.201 -1.736 RESID 71 (L): CA 158.320 158.320 57.846 100.474 RESID 71 (L): CB 41.354 41.354 41.768 -0.414 RESID 71 (L): H 7.927 7.927 7.524 0.403 RESID 72 (F): N 120.155 120.155 119.998 0.157 RESID 72 (F): HA 3.179 3.179 3.745 -0.566 RESID 72 (F): C 176.121 176.121 177.171 -1.050 RESID 72 (F): CA 62.036 62.036 61.721 0.315 RESID 72 (F): CB 39.907 39.907 38.924 0.983 RESID 72 (F): H 7.990 7.990 8.744 -0.754 RESID 73 (Q): N 116.352 116.352 116.845 -0.493 RESID 73 (Q): HA 3.539 3.539 3.625 -0.086 RESID 73 (Q): C 177.978 177.978 178.676 -0.698 RESID 73 (Q): CA 58.269 58.269 58.605 -0.336 RESID 73 (Q): CB 28.275 28.275 27.915 0.360 RESID 73 (Q): H 9.016 9.016 8.743 0.273 RESID 74 (G): N 107.774 107.774 108.368 -0.594 RESID 74 (G): C 175.863 175.863 176.526 -0.663 RESID 74 (G): CA 47.371 47.371 46.781 0.591 RESID 74 (G): H 8.024 8.024 7.856 0.168 RESID 75 (I): N 124.254 124.254 122.462 1.792 RESID 75 (I): HA 3.050 3.050 3.484 -0.434 RESID 75 (I): C 178.632 178.632 177.649 0.983 RESID 75 (I): CA 65.480 65.480 64.776 0.704 RESID 75 (I): CB 38.040 38.040 37.361 0.679 RESID 75 (I): H 8.212 8.212 8.272 -0.060 RESID 76 (K): N 119.953 119.953 120.168 -0.215 RESID 76 (K): HA 3.304 3.304 3.741 -0.437 RESID 76 (K): C 177.897 177.897 178.043 -0.146 RESID 76 (K): CA 59.880 59.880 59.749 0.131 RESID 76 (K): CB 32.340 32.340 32.174 0.166 RESID 77 (D): N 115.846 115.846 116.587 -0.741 RESID 77 (D): HA 4.485 4.485 4.504 -0.019 RESID 77 (D): C 178.849 178.849 178.120 0.729 RESID 77 (D): CA 56.370 56.370 56.196 0.174 RESID 77 (D): CB 41.310 41.310 41.143 0.167 RESID 78 (S): N 113.177 113.177 114.992 -1.815 RESID 78 (S): HA 4.743 4.743 4.361 0.382 RESID 78 (S): C 174.649 174.649 175.357 -0.708 RESID 78 (S): CA 64.730 64.730 60.517 4.213 RESID 78 (S): CB 60.090 60.090 63.802 -3.712 RESID 78 (S): H 8.277 8.277 8.247 0.030 RESID 79 (L): N 121.498 121.498 119.765 1.733 RESID 79 (L): HA 4.834 4.834 4.445 0.389 RESID 79 (L): C 176.270 176.270 178.853 -2.583 RESID 79 (L): CA 54.140 54.140 55.662 -1.522 RESID 79 (L): CB 39.170 39.170 42.476 -3.306 RESID 79 (L): H 7.010 7.010 7.418 -0.408 RESID 80 (G): N 109.713 109.713 107.841 1.872 RESID 80 (G): C 173.710 173.710 173.992 -0.282 RESID 80 (G): CA 46.360 46.360 46.684 -0.324 RESID 80 (G): H 7.500 7.500 8.243 -0.743 RESID 81 (F): N 122.163 122.163 120.262 1.901 RESID 81 (F): HA 5.052 5.052 5.030 0.022 RESID 81 (F): C 174.406 174.406 172.733 1.673 RESID 81 (F): CA 57.290 57.290 57.402 -0.112 RESID 81 (F): CB 40.680 40.680 41.736 -1.056 RESID 81 (F): H 8.005 8.005 7.831 0.174 RESID 82 (Q): N 126.999 126.999 124.832 2.167 RESID 82 (Q): HA 4.886 4.886 4.498 0.388 RESID 82 (Q): C 172.761 172.761 173.218 -0.457 RESID 82 (Q): CA 54.270 54.270 53.299 0.971 RESID 82 (Q): CB 32.570 32.570 31.191 1.379 RESID 82 (Q): H 9.563 9.563 8.623 0.940 RESID 83 (P): HA 4.374 4.374 4.653 -0.279 RESID 83 (P): C 178.201 178.201 177.051 1.150 RESID 83 (P): CA 63.796 63.796 63.415 0.381 RESID 83 (P): CB 31.883 31.883 32.400 -0.517 RESID 84 (N): N 117.556 117.556 116.975 0.581 RESID 84 (N): HA 4.782 4.782 4.566 0.216 RESID 84 (N): C 173.437 173.437 174.353 -0.916 RESID 84 (N): CA 52.580 52.580 54.319 -1.739 RESID 84 (N): CB 39.390 39.390 38.957 0.433 RESID 84 (N): H 8.535 8.535 8.230 0.305 RESID 85 (L): N 125.064 125.064 121.463 3.601 RESID 85 (L): HA 4.041 4.041 4.194 -0.153 RESID 85 (L): C 175.826 175.826 175.307 0.519 RESID 85 (L): CA 55.888 55.888 55.673 0.215 RESID 85 (L): CB 42.451 42.451 42.759 -0.308 RESID 85 (L): H 7.241 7.241 7.250 -0.009 RESID 86 (R): N 129.319 129.319 123.949 5.370 RESID 86 (R): HA 5.776 5.776 5.093 0.683 RESID 86 (R): C 175.521 175.521 174.917 0.604 RESID 86 (R): CA 54.547 54.547 55.217 -0.670 RESID 86 (R): CB 32.947 32.947 33.608 -0.660 RESID 87 (Y): N 118.245 118.245 120.009 -1.764 RESID 87 (Y): HA 6.749 6.749 5.774 0.975 RESID 87 (Y): C 172.904 172.904 173.456 -0.552 RESID 87 (Y): CA 55.258 55.258 56.878 -1.620 RESID 87 (Y): CB 44.978 44.978 41.363 3.615 RESID 87 (Y): H 8.870 8.870 8.236 0.634 RESID 88 (G): N 108.645 108.645 104.772 3.873 RESID 88 (G): C 172.706 172.706 171.644 1.062 RESID 88 (G): CA 43.718 43.718 44.004 -0.286 RESID 88 (G): H 8.960 8.960 8.246 0.714 RESID 89 (V): N 118.644 118.644 119.109 -0.465 RESID 89 (V): HA 5.062 5.062 4.419 0.643 RESID 89 (V): C 173.120 173.120 174.164 -1.044 RESID 89 (V): CA 60.900 60.900 60.717 0.183 RESID 89 (V): CB 36.482 36.482 34.194 2.288 RESID 89 (V): H 7.542 7.542 8.252 -0.710 RESID 90 (I): N 125.753 125.753 125.832 -0.079 RESID 90 (I): HA 3.872 3.872 3.994 -0.122 RESID 90 (I): C 172.415 172.415 173.796 -1.381 RESID 90 (I): CA 60.913 60.913 59.503 1.410 RESID 90 (I): CB 39.908 39.908 39.599 0.309 RESID 90 (I): H 8.791 8.791 8.701 0.090 RESID 91 (A): N 130.575 130.575 129.047 1.528 RESID 91 (A): HA 5.085 5.085 5.534 -0.449 RESID 91 (A): C 174.101 174.101 174.777 -0.676 RESID 91 (A): CA 48.820 48.820 49.259 -0.439 RESID 91 (A): CB 22.050 22.050 23.149 -1.099 RESID 91 (A): H 9.323 9.323 8.742 0.581 RESID 92 (L): N 125.621 125.621 120.656 4.965 RESID 92 (L): HA 4.746 4.746 5.252 -0.506 RESID 92 (L): C 178.320 178.320 175.813 2.507 RESID 92 (L): CA 56.910 56.910 53.191 3.720 RESID 92 (L): CB 43.450 43.450 46.072 -2.622 RESID 92 (L): H 8.038 8.038 8.410 -0.372 RESID 93 (G): N 112.841 112.841 110.768 2.073 RESID 93 (G): C 174.247 174.247 171.501 2.746 RESID 93 (G): CA 46.810 46.810 45.849 0.961 RESID 93 (G): H 8.693 8.693 8.692 0.001 RESID 94 (D): N 123.084 123.084 121.241 1.843 RESID 94 (D): HA 5.598 5.598 5.538 0.060 RESID 94 (D): C 176.405 176.405 177.222 -0.817 RESID 94 (D): CA 54.740 54.740 52.594 2.146 RESID 94 (D): CB 43.760 43.760 43.836 -0.076 RESID 95 (S): N 126.113 126.113 120.801 5.312 RESID 95 (S): HA 3.913 3.913 3.928 -0.015 RESID 95 (S): C 175.379 175.379 175.271 0.108 RESID 95 (S): CA 60.450 60.450 59.860 0.590 RESID 95 (S): CB 61.450 61.450 62.523 -1.073 RESID 95 (S): H 9.350 9.350 9.147 0.203 RESID 96 (S): N 120.350 120.350 116.741 3.609 RESID 96 (S): HA 4.095 4.095 4.211 -0.116 RESID 96 (S): C 174.154 174.154 173.361 0.793 RESID 96 (S): CA 60.532 60.532 60.179 0.353 RESID 96 (S): CB 62.714 62.714 63.077 -0.363 RESID 96 (S): H 9.232 9.232 8.557 0.675 RESID 97 (Y): N 121.261 121.261 117.620 3.641 RESID 97 (Y): HA 4.317 4.317 4.597 -0.280 RESID 97 (Y): C 175.741 175.741 176.015 -0.274 RESID 97 (Y): CA 57.308 57.308 57.069 0.239 RESID 97 (Y): CB 38.578 38.578 40.042 -1.464 RESID 97 (Y): H 7.867 7.867 7.484 0.383 RESID 98 (V): N 119.295 119.295 121.182 -1.887 RESID 98 (V): HA 3.880 3.880 3.916 -0.036 RESID 98 (V): C 177.551 177.551 176.496 1.055 RESID 98 (V): CA 65.000 65.000 64.482 0.518 RESID 98 (V): CB 31.975 31.975 31.889 0.086 RESID 98 (V): H 8.287 8.287 8.494 -0.207 RESID 99 (N): N 118.985 118.985 118.353 0.632 RESID 99 (N): HA 5.057 5.057 4.883 0.174 RESID 99 (N): C 177.463 177.463 174.245 3.218 RESID 99 (N): CA 52.526 52.526 52.458 0.068 RESID 99 (N): CB 37.406 37.406 38.012 -0.606 RESID 99 (N): H 8.312 8.312 8.369 -0.057 RESID 100 (F): N 127.036 127.036 124.006 3.030 RESID 100 (F): HA 5.103 5.103 4.333 0.770 RESID 100 (F): C 175.806 175.806 175.952 -0.146 RESID 100 (F): CA 57.180 57.180 58.431 -1.251 RESID 100 (F): CB 39.179 39.179 38.695 0.484 RESID 100 (F): H 8.144 8.144 7.820 0.324 RESID 101 (C): N 120.536 120.536 124.055 -3.519 RESID 101 (C): HA 3.505 3.505 3.807 -0.302 RESID 101 (C): C 175.061 175.061 176.052 -0.991 RESID 101 (C): CA 63.460 63.460 59.642 3.818 RESID 101 (C): CB 25.123 25.123 24.710 0.413 RESID 101 (C): H 9.459 9.459 8.657 0.802 RESID 102 (N): N 115.763 115.763 119.981 -4.218 RESID 102 (N): HA 4.222 4.222 4.303 -0.081 RESID 102 (N): C 177.024 177.024 176.578 0.446 RESID 102 (N): CA 56.919 56.919 56.861 0.058 RESID 102 (N): CB 39.207 39.207 38.624 0.583 RESID 102 (N): H 7.188 7.188 8.315 -1.127 RESID 103 (G): N 109.259 109.259 106.452 2.807 RESID 103 (G): C 174.936 174.936 175.792 -0.856 RESID 103 (G): CA 46.868 46.868 46.898 -0.030 RESID 103 (G): H 9.310 9.310 8.355 0.955 RESID 104 (G): N 107.133 107.133 109.828 -2.695 RESID 104 (G): C 174.918 174.918 176.126 -1.208 RESID 104 (G): CA 47.125 47.125 46.233 0.891 RESID 104 (G): H 6.864 6.864 7.449 -0.585 RESID 105 (K): N 120.477 120.477 122.898 -2.421 RESID 105 (K): HA 3.909 3.909 3.977 -0.068 RESID 105 (K): C 179.483 179.483 179.159 0.324 RESID 105 (K): CA 60.559 60.559 59.700 0.859 RESID 105 (K): CB 32.086 32.086 32.243 -0.157 RESID 106 (Q): N 119.776 119.776 118.342 1.434 RESID 106 (Q): HA 4.176 4.176 3.976 0.200 RESID 106 (Q): C 179.395 179.395 178.167 1.228 RESID 106 (Q): CA 59.116 59.116 59.451 -0.335 RESID 106 (Q): CB 29.337 29.337 28.631 0.706 RESID 106 (Q): H 8.516 8.516 8.508 0.008 RESID 107 (F): N 123.271 123.271 119.091 4.180 RESID 107 (F): HA 4.212 4.212 4.244 -0.032 RESID 107 (F): C 178.316 178.316 177.183 1.133 RESID 107 (F): CA 62.570 62.570 60.389 2.181 RESID 107 (F): CB 39.919 39.919 39.005 0.913 RESID 107 (F): H 7.746 7.746 7.500 0.246 RESID 108 (D): N 117.940 117.940 120.881 -2.941 RESID 108 (D): HA 4.377 4.377 4.566 -0.189 RESID 108 (D): C 177.416 177.416 178.360 -0.944 RESID 108 (D): CA 58.469 58.469 57.414 1.055 RESID 108 (D): CB 44.090 44.090 41.444 2.646 RESID 109 (A): N 118.985 118.985 122.410 -3.425 RESID 109 (A): HA 4.060 4.060 4.035 0.025 RESID 109 (A): C 180.599 180.599 179.413 1.186 RESID 109 (A): CA 55.118 55.118 55.271 -0.153 RESID 109 (A): CB 18.137 18.137 18.558 -0.421 RESID 109 (A): H 8.290 8.290 8.037 0.253 RESID 110 (L): N 120.842 120.842 117.644 3.198 RESID 110 (L): HA 4.086 4.086 3.914 0.172 RESID 110 (L): C 177.909 177.909 177.333 0.576 RESID 110 (L): CA 57.797 57.797 57.559 0.239 RESID 110 (L): CB 41.679 41.679 41.772 -0.092 RESID 110 (L): H 7.749 7.749 7.864 -0.115 RESID 111 (L): N 117.658 117.658 114.750 2.908 RESID 111 (L): HA 3.713 3.713 4.225 -0.512 RESID 111 (L): C 179.924 179.924 178.937 0.987 RESID 111 (L): CA 58.212 58.212 56.031 2.181 RESID 111 (L): CB 38.962 38.962 42.099 -3.137 RESID 111 (L): H 7.737 7.737 7.424 0.313 RESID 112 (Q): N 119.073 119.073 119.654 -0.581 RESID 112 (Q): HA 4.142 4.142 4.181 -0.039 RESID 112 (Q): C 181.257 181.257 178.610 2.647 RESID 112 (Q): CA 58.985 58.985 58.094 0.891 RESID 112 (Q): CB 29.368 29.368 28.400 0.968 RESID 112 (Q): H 8.462 8.462 8.348 0.114 RESID 113 (E): N 123.470 123.470 117.470 6.000 RESID 113 (E): HA 4.193 4.193 4.193 0.000 RESID 113 (E): C 178.068 178.068 177.877 0.191 RESID 113 (E): CA 59.243 59.243 58.047 1.196 RESID 113 (E): CB 29.288 29.288 29.449 -0.161 RESID 114 (Q): N 117.862 117.862 115.436 2.426 RESID 114 (Q): HA 4.599 4.599 4.626 -0.027 RESID 114 (Q): C 174.545 174.545 175.280 -0.735 RESID 114 (Q): CA 56.487 56.487 56.102 0.385 RESID 114 (Q): CB 25.764 25.764 30.855 -5.090 RESID 114 (Q): H 7.510 7.510 7.622 -0.112 RESID 115 (S): N 109.754 109.754 111.240 -1.486 RESID 115 (S): HA 4.193 4.193 4.190 0.003 RESID 115 (S): C 172.384 172.384 173.362 -0.978 RESID 115 (S): CA 60.405 60.405 58.658 1.747 RESID 115 (S): CB 61.365 61.365 62.026 -0.661 RESID 115 (S): H 7.942 7.942 8.027 -0.085 RESID 116 (A): N 121.647 121.647 124.347 -2.700 RESID 116 (A): HA 4.803 4.803 4.304 0.499 RESID 116 (A): C 176.827 176.827 177.442 -0.615 RESID 116 (A): CA 51.772 51.772 53.013 -1.241 RESID 116 (A): CB 21.370 21.370 19.539 1.831 RESID 116 (A): H 7.798 7.798 7.702 0.096 RESID 117 (Q): N 118.679 118.679 121.954 -3.275 RESID 117 (Q): HA 4.611 4.611 4.518 0.093 RESID 117 (Q): C 173.863 173.863 175.648 -1.785 RESID 117 (Q): CA 54.672 54.672 54.163 0.508 RESID 117 (Q): CB 30.843 30.843 29.515 1.328 RESID 117 (Q): H 8.591 8.591 8.726 -0.135 RESID 118 (R): N 128.711 128.711 123.964 4.747 RESID 118 (R): HA 3.359 3.359 4.344 -0.985 RESID 118 (R): C 176.859 176.859 176.276 0.583 RESID 118 (R): CA 56.149 56.149 57.480 -1.331 RESID 118 (R): CB 30.320 30.320 30.802 -0.482 RESID 119 (V): N 132.609 132.609 120.734 11.875 RESID 119 (V): HA 4.128 4.128 4.413 -0.285 RESID 119 (V): C 176.801 176.801 174.516 2.285 RESID 119 (V): CA 62.278 62.278 61.032 1.246 RESID 119 (V): CB 32.689 32.689 31.172 1.517 RESID 119 (V): H 9.568 9.568 8.978 0.590 RESID 120 (G): N 116.879 116.879 106.479 10.400 RESID 120 (G): C 172.806 172.806 172.206 0.600 RESID 120 (G): CA 44.087 44.087 45.146 -1.059 RESID 120 (G): H 8.771 8.771 7.617 1.154 RESID 121 (E): N 119.353 119.353 119.227 0.126 RESID 121 (E): HA 4.671 4.671 4.709 -0.038 RESID 121 (E): C 177.354 177.354 175.602 1.752 RESID 121 (E): CA 54.568 54.568 55.112 -0.544 RESID 121 (E): CB 31.658 31.658 33.789 -2.131 RESID 122 (M): N 123.600 123.600 123.210 0.390 RESID 122 (M): HA 4.469 4.469 4.516 -0.047 RESID 122 (M): C 175.555 175.555 175.415 0.140 RESID 122 (M): CA 56.925 56.925 56.072 0.853 RESID 122 (M): CB 34.256 34.256 32.788 1.468 RESID 122 (M): H 8.917 8.917 8.594 0.323 RESID 123 (L): N 130.351 130.351 127.882 2.469 RESID 123 (L): HA 4.348 4.348 4.465 -0.117 RESID 123 (L): C 173.492 173.492 174.804 -1.312 RESID 123 (L): CA 53.800 53.800 54.291 -0.491 RESID 123 (L): CB 41.185 41.185 42.904 -1.719 RESID 123 (L): H 7.667 7.667 8.549 -0.882 RESID 124 (L): N 127.925 127.925 126.593 1.332 RESID 124 (L): HA 5.059 5.059 4.630 0.429 RESID 124 (L): C 176.395 176.395 176.288 0.107 RESID 124 (L): CA 54.190 54.190 53.244 0.946 RESID 124 (L): CB 41.240 41.240 41.887 -0.647 RESID 124 (L): H 8.385 8.385 8.361 0.024 RESID 125 (I): N 125.353 125.353 123.072 2.281 RESID 125 (I): HA 4.168 4.168 4.077 0.091 RESID 125 (I): C 173.620 173.620 174.899 -1.279 RESID 125 (I): CA 61.563 61.563 62.141 -0.578 RESID 125 (I): CB 39.350 39.350 39.012 0.338 RESID 125 (I): H 8.991 8.991 8.417 0.574 RESID 126 (D): N 126.912 126.912 127.675 -0.763 RESID 126 (D): HA 5.057 5.057 5.351 -0.294 RESID 126 (D): C 177.281 177.281 176.203 1.078 RESID 126 (D): CA 51.650 51.650 52.560 -0.910 RESID 126 (D): CB 42.040 42.040 42.441 -0.401 RESID 127 (A): N 131.253 131.253 129.813 1.440 RESID 127 (A): HA 4.319 4.319 4.521 -0.202 RESID 127 (A): C 178.727 178.727 178.145 0.582 RESID 127 (A): CA 54.820 54.820 53.841 0.979 RESID 127 (A): CB 19.130 19.130 18.791 0.339 RESID 127 (A): H 10.021 10.021 8.886 1.135 RESID 128 (S): N 111.765 111.765 112.754 -0.989 RESID 128 (S): HA 4.208 4.208 4.293 -0.085 RESID 128 (S): C 174.873 174.873 175.274 -0.401 RESID 128 (S): CA 62.010 62.010 60.436 1.574 RESID 128 (S): CB 63.330 63.330 64.079 -0.749 RESID 128 (S): H 8.402 8.402 8.277 0.125 RESID 129 (E): N 119.983 119.983 117.334 2.649 RESID 129 (E): HA 4.474 4.474 4.483 -0.009 RESID 129 (E): C 176.030 176.030 176.083 -0.053 RESID 129 (E): CA 56.407 56.407 55.962 0.445 RESID 129 (E): CB 32.430 32.430 31.297 1.133 RESID 130 (N): N 116.806 116.806 119.845 -3.039 RESID 130 (N): HA 5.245 5.245 5.170 0.075 RESID 130 (N): C 171.685 171.685 174.072 -2.387 RESID 130 (N): CA 51.020 51.020 50.081 0.939 RESID 130 (N): CB 40.180 40.180 40.693 -0.513 RESID 130 (N): H 8.440 8.440 7.985 0.455 RESID 131 (P): HA 4.564 4.564 4.727 -0.163 RESID 131 (P): C 176.382 176.382 176.495 -0.113 RESID 131 (P): CA 63.853 63.853 63.346 0.506 RESID 131 (P): CB 32.247 32.247 32.003 0.244 RESID 132 (E): N 120.155 120.155 119.699 0.456 RESID 132 (E): HA 5.107 5.107 4.971 0.136 RESID 132 (E): C 174.629 174.629 175.065 -0.436 RESID 132 (E): CA 53.055 53.055 53.283 -0.228 RESID 132 (E): CB 29.318 29.318 30.706 -1.388 RESID 133 (P): HA 4.000 4.000 4.231 -0.231 RESID 133 (P): C 177.798 177.798 177.704 0.094 RESID 133 (P): CA 65.684 65.684 65.149 0.535 RESID 133 (P): CB 31.833 31.833 32.071 -0.238 RESID 134 (E): N 123.048 123.048 118.338 4.710 RESID 134 (E): HA 5.300 5.300 4.174 1.126 RESID 134 (E): C 178.429 178.429 178.170 0.259 RESID 134 (E): CA 57.494 57.494 58.991 -1.497 RESID 134 (E): CB 26.760 26.760 27.724 -0.964 RESID 135 (T): N 113.971 113.971 111.031 2.940 RESID 135 (T): HA 4.176 4.176 4.236 -0.060 RESID 135 (T): C 176.490 176.490 175.651 0.839 RESID 135 (T): CA 64.979 64.979 64.477 0.502 RESID 135 (T): CB 69.064 69.064 68.474 0.590 RESID 135 (T): H 8.025 8.025 8.090 -0.065 RESID 136 (E): N 119.297 119.297 118.947 0.350 RESID 136 (E): HA 4.600 4.600 4.637 -0.037 RESID 136 (E): C 178.528 178.528 176.472 2.056 RESID 136 (E): CA 56.407 56.407 56.433 -0.026 RESID 136 (E): CB 32.221 32.221 31.461 0.760 RESID 137 (S): N 117.339 117.339 112.953 4.386 RESID 137 (S): HA 4.019 4.019 4.701 -0.682 RESID 137 (S): C 175.727 175.727 175.498 0.229 RESID 137 (S): CA 62.337 62.337 59.007 3.330 RESID 137 (S): CB 61.527 61.527 65.880 -4.354 RESID 137 (S): H 8.905 8.905 7.914 0.991 RESID 138 (N): N 124.278 124.278 122.708 1.570 RESID 138 (N): HA 4.621 4.621 4.635 -0.014 RESID 138 (N): C 175.787 175.787 174.857 0.930 RESID 138 (N): CA 57.690 57.690 57.685 0.005 RESID 138 (N): CB 34.196 34.196 37.124 -2.928 RESID 138 (N): H 8.481 8.481 8.802 -0.321 RESID 139 (P): HA 4.469 4.469 4.498 -0.029 RESID 139 (P): C 180.133 180.133 178.738 1.395 RESID 139 (P): CA 65.698 65.698 64.894 0.804 RESID 139 (P): CB 30.591 30.591 31.434 -0.843 RESID 140 (W): N 120.294 120.294 121.235 -0.941 RESID 140 (W): HA 4.341 4.341 4.372 -0.031 RESID 140 (W): C 179.336 179.336 177.987 1.349 RESID 140 (W): CA 62.303 62.303 61.006 1.297 RESID 140 (W): CB 30.884 30.884 29.282 1.603 RESID 140 (W): H 7.067 7.067 7.896 -0.829 RESID 141 (V): N 123.735 123.735 118.493 5.242 RESID 141 (V): HA 3.763 3.763 3.771 -0.008 RESID 141 (V): C 177.493 177.493 178.323 -0.830 RESID 141 (V): CA 66.720 66.720 67.414 -0.694 RESID 141 (V): CB 31.420 31.420 31.579 -0.159 RESID 141 (V): H 9.699 9.699 8.660 1.039 RESID 142 (E): N 120.710 120.710 119.360 1.350 RESID 142 (E): HA 3.752 3.752 4.009 -0.257 RESID 142 (E): C 178.906 178.906 178.458 0.448 RESID 142 (E): CA 59.516 59.516 59.701 -0.185 RESID 142 (E): CB 29.579 29.579 29.646 -0.067 RESID 143 (Q): N 115.452 115.452 120.214 -4.762 RESID 143 (Q): HA 4.333 4.333 4.087 0.246 RESID 143 (Q): C 177.691 177.691 177.273 0.418 RESID 143 (Q): CA 59.232 59.232 59.251 -0.019 RESID 143 (Q): CB 28.564 28.564 29.108 -0.544 RESID 144 (W): N 127.610 127.610 122.303 5.307 RESID 144 (W): HA 3.355 3.355 4.036 -0.681 RESID 144 (W): C 178.191 178.191 178.810 -0.619 RESID 144 (W): CA 62.853 62.853 60.816 2.038 RESID 144 (W): CB 28.564 28.564 28.743 -0.179 RESID 144 (W): H 9.263 9.263 8.740 0.523 RESID 145 (G): N 129.700 129.700 105.073 24.627 RESID 145 (G): C 177.335 177.335 175.163 2.172 RESID 145 (G): CA 46.801 46.801 47.315 -0.514 RESID 145 (G): H 8.841 8.841 8.801 0.040 RESID 146 (T): N 111.360 111.360 114.453 -3.093 RESID 146 (T): HA 4.329 4.329 4.101 0.228 RESID 146 (T): C 175.550 175.550 175.443 0.107 RESID 146 (T): CA 63.380 63.380 64.823 -1.443 RESID 146 (T): CB 69.764 69.764 68.545 1.219 RESID 146 (T): H 7.543 7.543 7.620 -0.077 RESID 147 (L): N 121.255 121.255 119.413 1.842 RESID 147 (L): HA 4.070 4.070 4.246 -0.176 RESID 147 (L): C 177.137 177.137 176.479 0.658 RESID 147 (L): CA 54.603 54.603 54.660 -0.056 RESID 147 (L): CB 41.165 41.165 42.034 -0.869 RESID 147 (L): H 7.471 7.471 7.349 0.122 RESID 148 (L): N 117.751 117.751 120.047 -2.296 RESID 148 (L): HA 3.726 3.726 3.554 0.172 RESID 148 (L): C 175.594 175.594 177.090 -1.496 RESID 148 (L): CA 53.829 53.829 54.663 -0.834 RESID 148 (L): CB 39.700 39.700 40.941 -1.241 RESID 148 (L): H 6.483 6.483 7.088 -0.605 N HA C CA CB H RESID 3 (E): 2.217 -0.067 -0.480 0.377 -0.275 ----- RESID 4 (I): -4.831 0.026 0.688 0.474 2.763 -0.055 RESID 5 (G): 6.853 ----- -1.121 0.509 ----- 0.711 RESID 6 (I): 2.743 0.657 -0.543 -0.018 -0.127 0.385 RESID 7 (F): 0.854 -0.393 -0.417 1.400 1.152 -0.072 RESID 8 (V): 1.802 -0.248 -0.493 2.345 -0.744 -1.099 RESID 9 (G): 3.605 ----- -1.255 0.011 ----- 0.901 RESID 10 (T): 0.365 0.552 -2.101 -0.375 0.825 -0.498 RESID 11 (M): 10.039 -0.063 1.565 0.163 -0.638 2.289 RESID 12 (Y): 3.091 0.195 0.140 -1.149 -0.819 1.013 RESID 13 (G): 2.241 ----- 1.346 0.675 ----- 0.251 RESID 14 (N): 10.301 -0.051 1.463 1.970 -0.056 2.484 RESID 15 (S): 4.662 -0.388 -0.057 1.968 0.823 3.052 RESID 16 (L): -4.852 -0.068 -1.171 0.009 -0.027 -1.261 RESID 17 (L): 3.140 0.208 1.041 0.964 -1.060 -0.633 RESID 18 (V): 0.321 -0.366 0.619 1.232 0.530 0.536 RESID 19 (A): 0.391 -0.155 -1.165 0.010 2.406 0.080 RESID 20 (E): 0.779 0.122 1.789 0.048 -0.423 ----- RESID 21 (E): 3.036 -0.016 0.585 0.086 -0.137 ----- RESID 22 (A): -0.131 0.033 -0.367 -0.928 -0.185 -0.007 RESID 23 (E): 0.933 -0.521 -0.319 0.862 -0.715 ----- RESID 24 (A): 0.318 -0.018 1.211 0.329 -0.207 -0.442 RESID 25 (I): 2.457 0.040 0.236 -0.867 1.086 -0.643 RESID 26 (L): -0.564 -0.021 0.470 0.108 -0.692 0.291 RESID 27 (T): 2.587 0.348 2.551 -0.675 0.049 0.605 RESID 28 (A): 4.661 0.067 0.104 0.581 -0.674 -0.215 RESID 29 (Q): -0.322 0.014 -0.469 -0.220 -0.134 -0.726 RESID 30 (G): 2.109 ----- 0.233 -0.178 ----- 0.195 RESID 31 (H): -0.585 0.344 0.751 -0.757 1.417 -0.394 RESID 32 (K): 2.143 0.108 -0.234 -0.528 -1.286 ----- RESID 33 (A): 3.920 0.225 -0.473 -0.988 0.051 0.332 RESID 34 (T): 0.637 -0.239 -1.851 0.028 0.982 -0.634 RESID 35 (V): 0.637 -0.130 -0.783 -0.632 0.401 -0.215 RESID 36 (F): 2.148 -0.251 -1.008 0.866 0.169 0.254 RESID 37 (E): 2.250 0.288 0.019 -2.090 1.577 ----- RESID 38 (D): 1.135 -0.154 -0.292 3.614 -0.500 ----- RESID 39 (P): ----- -0.027 0.451 0.098 0.278 ----- RESID 40 (E): 1.636 0.193 0.299 -0.907 0.522 ----- RESID 41 (L): -0.412 -0.149 1.145 0.212 -0.311 0.079 RESID 42 (S): -1.523 -0.204 1.363 1.072 -2.068 0.145 RESID 43 (D): 0.471 -0.272 0.257 1.300 1.908 ----- RESID 44 (W): -1.578 -0.244 -1.072 1.131 -0.431 -0.109 RESID 45 (L): -7.014 0.055 0.801 -0.100 -0.255 -1.064 RESID 46 (P): ----- 0.269 -0.600 -0.324 0.734 ----- RESID 47 (Y): -0.127 -0.576 -0.943 1.647 -0.362 0.112 RESID 48 (Q): -1.780 -0.189 -1.237 2.501 2.724 -0.164 RESID 49 (D): -0.554 -0.004 0.937 -2.315 -0.724 ----- RESID 50 (K): 4.852 -0.126 -2.200 -0.852 -1.689 ----- RESID 51 (Y): 2.522 0.319 0.388 -0.699 -0.112 -0.203 RESID 52 (V): -2.122 0.303 -0.028 -0.778 0.400 -0.079 RESID 53 (L): 5.668 -0.438 0.292 -1.193 -0.957 0.554 RESID 54 (V): 6.222 -0.491 -0.391 0.583 -2.546 0.533 RESID 55 (V): 0.911 0.266 -0.048 -0.877 1.083 -0.472 RESID 56 (T): -5.524 0.983 -0.041 -2.902 -2.426 0.196 RESID 57 (S): 11.901 0.256 0.919 1.167 -0.946 -0.865 RESID 58 (T): -6.555 -0.718 -0.997 0.946 0.624 -2.030 RESID 59 (T): 6.329 -1.146 -1.383 -2.040 -1.004 -0.095 RESID 60 (G): -2.342 ----- 0.467 0.931 ----- -0.652 RESID 61 (Q): 8.170 0.585 0.285 -1.194 -0.430 0.576 RESID 62 (G): 3.556 ----- -0.147 1.290 ----- 0.213 RESID 63 (D): 0.771 -0.345 1.199 1.592 -0.772 ----- RESID 64 (L): 1.523 -0.470 -1.613 0.666 1.248 -0.059 RESID 65 (P): ----- -0.332 -0.179 0.593 -0.579 ----- RESID 66 (D): 1.302 -0.199 1.337 1.679 -0.085 ----- RESID 67 (S): -1.009 0.110 1.039 0.128 0.668 0.184 RESID 68 (I): 3.332 0.776 -0.678 -0.236 3.598 -0.072 RESID 69 (V): 3.191 -0.208 -0.647 -0.137 1.188 -0.595 RESID 70 (P): ----- -0.122 2.037 0.874 -0.322 ----- RESID 71 (L): -0.850 -0.254 -1.736 100.474 -0.414 0.403 RESID 72 (F): 0.157 -0.566 -1.050 0.315 0.983 -0.754 RESID 73 (Q): -0.493 -0.086 -0.698 -0.336 0.360 0.273 RESID 74 (G): -0.594 ----- -0.663 0.591 ----- 0.168 RESID 75 (I): 1.792 -0.434 0.983 0.704 0.679 -0.060 RESID 76 (K): -0.215 -0.437 -0.146 0.131 0.166 ----- RESID 77 (D): -0.741 -0.019 0.729 0.174 0.167 ----- RESID 78 (S): -1.815 0.382 -0.708 4.213 -3.712 0.030 RESID 79 (L): 1.733 0.389 -2.583 -1.522 -3.306 -0.408 RESID 80 (G): 1.872 ----- -0.282 -0.324 ----- -0.743 RESID 81 (F): 1.901 0.022 1.673 -0.112 -1.056 0.174 RESID 82 (Q): 2.167 0.388 -0.457 0.971 1.379 0.940 RESID 83 (P): ----- -0.279 1.150 0.381 -0.517 ----- RESID 84 (N): 0.581 0.216 -0.916 -1.739 0.433 0.305 RESID 85 (L): 3.601 -0.153 0.519 0.215 -0.308 -0.009 RESID 86 (R): 5.370 0.683 0.604 -0.670 -0.660 ----- RESID 87 (Y): -1.764 0.975 -0.552 -1.620 3.615 0.634 RESID 88 (G): 3.873 ----- 1.062 -0.286 ----- 0.714 RESID 89 (V): -0.465 0.643 -1.044 0.183 2.288 -0.710 RESID 90 (I): -0.079 -0.122 -1.381 1.410 0.309 0.090 RESID 91 (A): 1.528 -0.449 -0.676 -0.439 -1.099 0.581 RESID 92 (L): 4.965 -0.506 2.507 3.720 -2.622 -0.372 RESID 93 (G): 2.073 ----- 2.746 0.961 ----- 0.001 RESID 94 (D): 1.843 0.060 -0.817 2.146 -0.076 ----- RESID 95 (S): 5.312 -0.015 0.108 0.590 -1.073 0.203 RESID 96 (S): 3.609 -0.116 0.793 0.353 -0.363 0.675 RESID 97 (Y): 3.641 -0.280 -0.274 0.239 -1.464 0.383 RESID 98 (V): -1.887 -0.036 1.055 0.518 0.086 -0.207 RESID 99 (N): 0.632 0.174 3.218 0.068 -0.606 -0.057 RESID 100 (F): 3.030 0.770 -0.146 -1.251 0.484 0.324 RESID 101 (C): -3.519 -0.302 -0.991 3.818 0.413 0.802 RESID 102 (N): -4.218 -0.081 0.446 0.058 0.583 -1.127 RESID 103 (G): 2.807 ----- -0.856 -0.030 ----- 0.955 RESID 104 (G): -2.695 ----- -1.208 0.891 ----- -0.585 RESID 105 (K): -2.421 -0.068 0.324 0.859 -0.157 ----- RESID 106 (Q): 1.434 0.200 1.228 -0.335 0.706 0.008 RESID 107 (F): 4.180 -0.032 1.133 2.181 0.913 0.246 RESID 108 (D): -2.941 -0.189 -0.944 1.055 2.646 ----- RESID 109 (A): -3.425 0.025 1.186 -0.153 -0.421 0.253 RESID 110 (L): 3.198 0.172 0.576 0.239 -0.092 -0.115 RESID 111 (L): 2.908 -0.512 0.987 2.181 -3.137 0.313 RESID 112 (Q): -0.581 -0.039 2.647 0.891 0.968 0.114 RESID 113 (E): 6.000 0.000 0.191 1.196 -0.161 ----- RESID 114 (Q): 2.426 -0.027 -0.735 0.385 -5.090 -0.112 RESID 115 (S): -1.486 0.003 -0.978 1.747 -0.661 -0.085 RESID 116 (A): -2.700 0.499 -0.615 -1.241 1.831 0.096 RESID 117 (Q): -3.275 0.093 -1.785 0.508 1.328 -0.135 RESID 118 (R): 4.747 -0.985 0.583 -1.331 -0.482 ----- RESID 119 (V): 11.875 -0.285 2.285 1.246 1.517 0.590 RESID 120 (G): 10.400 ----- 0.600 -1.059 ----- 1.154 RESID 121 (E): 0.126 -0.038 1.752 -0.544 -2.131 ----- RESID 122 (M): 0.390 -0.047 0.140 0.853 1.468 0.323 RESID 123 (L): 2.469 -0.117 -1.312 -0.491 -1.719 -0.882 RESID 124 (L): 1.332 0.429 0.107 0.946 -0.647 0.024 RESID 125 (I): 2.281 0.091 -1.279 -0.578 0.338 0.574 RESID 126 (D): -0.763 -0.294 1.078 -0.910 -0.401 ----- RESID 127 (A): 1.440 -0.202 0.582 0.979 0.339 1.135 RESID 128 (S): -0.989 -0.085 -0.401 1.574 -0.749 0.125 RESID 129 (E): 2.649 -0.009 -0.053 0.445 1.133 ----- RESID 130 (N): -3.039 0.075 -2.387 0.939 -0.513 0.455 RESID 131 (P): ----- -0.163 -0.113 0.506 0.244 ----- RESID 132 (E): 0.456 0.136 -0.436 -0.228 -1.388 ----- RESID 133 (P): ----- -0.231 0.094 0.535 -0.238 ----- RESID 134 (E): 4.710 1.126 0.259 -1.497 -0.964 ----- RESID 135 (T): 2.940 -0.060 0.839 0.502 0.590 -0.065 RESID 136 (E): 0.350 -0.037 2.056 -0.026 0.760 ----- RESID 137 (S): 4.386 -0.682 0.229 3.330 -4.354 0.991 RESID 138 (N): 1.570 -0.014 0.930 0.005 -2.928 -0.321 RESID 139 (P): ----- -0.029 1.395 0.804 -0.843 ----- RESID 140 (W): -0.941 -0.031 1.349 1.297 1.603 -0.829 RESID 141 (V): 5.242 -0.008 -0.830 -0.694 -0.159 1.039 RESID 142 (E): 1.350 -0.257 0.448 -0.185 -0.067 ----- RESID 143 (Q): -4.762 0.246 0.418 -0.019 -0.544 ----- RESID 144 (W): 5.307 -0.681 -0.619 2.038 -0.179 0.523 RESID 145 (G): 24.627 ----- 2.172 -0.514 ----- 0.040 RESID 146 (T): -3.093 0.228 0.107 -1.443 1.219 -0.077 RESID 147 (L): 1.842 -0.176 0.658 -0.056 -0.869 0.122 RESID 148 (L): -2.296 0.172 -1.496 -0.834 -1.241 -0.605 DATA CS_STAT_INFO N RMS: 4.183 ppm Count: 138 Average Difference: -1.551 +/- 3.899 ppm DATA CS_STAT_INFO HA RMS: 0.428 ppm Count: 161 Average Difference: 0.005 +/- 0.430 ppm DATA CS_STAT_INFO C RMS: 1.112 ppm Count: 147 Average Difference: -0.085 +/- 1.112 ppm DATA CS_STAT_INFO CA RMS: 8.376 ppm Count: 147 Average Difference: -0.979 +/- 8.347 ppm DATA CS_STAT_INFO CB RMS: 1.385 ppm Count: 133 Average Difference: 0.116 +/- 1.385 ppm DATA CS_STAT_INFO HN RMS: 0.706 ppm Count: 109 Average Difference: -0.093 +/- 0.703 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.257 4.257 4.695 -0.438 RESID 2 (A): C 173.331 173.331 174.668 -1.337 RESID 2 (A): CA 51.641 51.641 50.744 0.897 RESID 2 (A): CB 20.315 20.315 21.752 -1.437 RESID 3 (E): N 122.603 122.603 120.415 2.188 RESID 3 (E): HA 5.295 5.295 5.374 -0.079 RESID 3 (E): C 174.634 174.634 174.759 -0.125 RESID 3 (E): CA 55.952 55.952 55.139 0.813 RESID 3 (E): CB 31.825 31.825 32.425 -0.600 RESID 4 (I): N 121.108 121.108 125.457 -4.349 RESID 4 (I): HA 5.092 5.092 5.126 -0.034 RESID 4 (I): C 175.485 175.485 174.858 0.627 RESID 4 (I): CA 59.930 59.930 59.453 0.477 RESID 4 (I): CB 43.739 43.739 41.356 2.383 RESID 4 (I): H 8.850 8.850 9.014 -0.164 RESID 5 (G): N 120.022 120.022 113.415 6.607 RESID 5 (G): C 171.252 171.252 172.372 -1.120 RESID 5 (G): CA 43.910 43.910 43.411 0.499 RESID 5 (G): H 8.366 8.366 8.012 0.354 RESID 6 (I): N 127.376 127.376 125.142 2.234 RESID 6 (I): HA 5.249 5.249 4.648 0.601 RESID 6 (I): C 173.960 173.960 174.518 -0.558 RESID 6 (I): CA 60.061 60.061 60.005 0.056 RESID 6 (I): CB 38.103 38.103 38.172 -0.070 RESID 6 (I): H 9.039 9.039 8.598 0.441 RESID 7 (F): N 127.723 127.723 126.880 0.843 RESID 7 (F): HA 4.728 4.728 4.853 -0.125 RESID 7 (F): C 174.461 174.461 174.888 -0.427 RESID 7 (F): CA 58.422 58.422 57.267 1.155 RESID 7 (F): CB 42.067 42.067 39.992 2.075 RESID 7 (F): H 8.921 8.921 8.901 0.020 RESID 8 (V): N 122.014 122.014 122.404 -0.390 RESID 8 (V): HA 4.867 4.867 5.096 -0.229 RESID 8 (V): C 175.511 175.511 176.410 -0.899 RESID 8 (V): CA 62.310 62.310 60.225 2.085 RESID 8 (V): CB 34.160 34.160 33.414 0.746 RESID 8 (V): H 7.255 7.255 8.549 -1.294 RESID 9 (G): N 117.003 117.003 113.926 3.077 RESID 9 (G): C 171.067 171.067 172.309 -1.242 RESID 9 (G): CA 44.730 44.730 44.540 0.190 RESID 9 (G): H 9.405 9.405 8.853 0.552 RESID 10 (T): N 117.936 117.936 117.229 0.707 RESID 10 (T): HA 5.116 5.116 4.756 0.360 RESID 10 (T): C 171.636 171.636 173.464 -1.828 RESID 10 (T): CA 59.660 59.660 59.499 0.161 RESID 10 (T): CB 71.876 71.876 70.839 1.037 RESID 10 (T): H 7.467 7.467 8.262 -0.795 RESID 11 (M): N 130.850 130.850 120.032 10.818 RESID 11 (M): HA 4.596 4.596 4.847 -0.251 RESID 11 (M): C 177.484 177.484 174.398 3.086 RESID 11 (M): CA 55.740 55.740 56.064 -0.324 RESID 11 (M): CB 32.470 32.470 33.143 -0.673 RESID 11 (M): H 11.078 11.078 8.625 2.453 RESID 12 (Y): N 119.681 119.681 118.651 1.030 RESID 12 (Y): HA 4.936 4.936 4.762 0.174 RESID 12 (Y): C 176.883 176.883 176.714 0.169 RESID 12 (Y): CA 56.400 56.400 58.476 -2.076 RESID 12 (Y): CB 38.390 38.390 40.468 -2.078 RESID 12 (Y): H 8.626 8.626 7.956 0.670 RESID 13 (G): N 110.685 110.685 107.269 3.416 RESID 13 (G): C 176.800 176.800 175.038 1.762 RESID 13 (G): CA 46.048 46.048 45.320 0.728 RESID 13 (G): H 8.392 8.392 8.373 0.019 RESID 14 (N): N 130.657 130.657 120.965 9.692 RESID 14 (N): HA 4.432 4.432 4.466 -0.034 RESID 14 (N): C 178.769 178.769 176.992 1.777 RESID 14 (N): CA 58.504 58.504 55.948 2.556 RESID 14 (N): CB 38.367 38.367 38.217 0.150 RESID 14 (N): H 11.051 11.051 8.587 2.464 RESID 15 (S): N 119.853 119.853 115.581 4.272 RESID 15 (S): HA 3.833 3.833 4.238 -0.405 RESID 15 (S): C 175.973 175.973 176.164 -0.191 RESID 15 (S): CA 62.590 62.590 60.933 1.657 RESID 15 (S): CB 63.883 63.883 63.015 0.868 RESID 15 (S): H 11.191 11.191 7.711 3.480 RESID 16 (L): N 119.295 119.295 124.986 -5.691 RESID 16 (L): HA 4.018 4.018 4.038 -0.020 RESID 16 (L): C 176.898 176.898 178.098 -1.200 RESID 16 (L): CA 57.352 57.352 57.572 -0.220 RESID 16 (L): CB 41.722 41.722 41.465 0.257 RESID 16 (L): H 6.422 6.422 7.862 -1.440 RESID 17 (L): N 122.509 122.509 118.691 3.818 RESID 17 (L): HA 4.232 4.232 3.939 0.293 RESID 17 (L): C 179.688 179.688 178.473 1.215 RESID 17 (L): CA 58.723 58.723 58.237 0.486 RESID 17 (L): CB 40.829 40.829 41.756 -0.927 RESID 17 (L): H 7.549 7.549 8.260 -0.711 RESID 18 (V): N 118.755 118.755 118.538 0.217 RESID 18 (V): HA 3.289 3.289 3.689 -0.400 RESID 18 (V): C 178.607 178.607 177.600 1.007 RESID 18 (V): CA 67.060 67.060 65.870 1.190 RESID 18 (V): CB 31.220 31.220 31.142 0.078 RESID 18 (V): H 7.888 7.888 7.385 0.503 RESID 19 (A): N 123.221 123.221 122.526 0.695 RESID 19 (A): HA 3.788 3.788 3.948 -0.160 RESID 19 (A): C 178.395 178.395 179.778 -1.383 RESID 19 (A): CA 55.590 55.590 55.554 0.036 RESID 19 (A): CB 20.480 20.480 17.967 2.513 RESID 19 (A): H 8.225 8.225 7.870 0.354 RESID 20 (E): N 119.581 119.581 118.090 1.491 RESID 20 (E): HA 4.033 4.033 3.972 0.061 RESID 20 (E): C 181.070 181.070 179.489 1.581 RESID 20 (E): CA 59.740 59.740 59.541 0.199 RESID 20 (E): CB 29.030 29.030 29.229 -0.199 RESID 21 (E): N 122.380 122.380 119.223 3.157 RESID 21 (E): HA 4.032 4.032 4.130 -0.098 RESID 21 (E): C 179.510 179.510 178.953 0.557 RESID 21 (E): CA 59.445 59.445 58.881 0.564 RESID 21 (E): CB 29.231 29.231 29.376 -0.145 RESID 22 (A): N 122.395 122.395 123.030 -0.635 RESID 22 (A): HA 4.059 4.059 4.016 0.043 RESID 22 (A): C 178.942 178.942 179.240 -0.298 RESID 22 (A): CA 54.750 54.750 55.652 -0.902 RESID 22 (A): CB 18.000 18.000 18.118 -0.118 RESID 22 (A): H 8.434 8.434 8.780 -0.346 RESID 23 (E): N 120.013 120.013 118.892 1.121 RESID 23 (E): HA 3.426 3.426 3.944 -0.518 RESID 23 (E): C 178.413 178.413 178.678 -0.265 RESID 23 (E): CA 60.410 60.410 59.586 0.825 RESID 23 (E): CB 28.910 28.910 29.611 -0.701 RESID 24 (A): N 122.821 122.821 122.461 0.360 RESID 24 (A): HA 4.058 4.058 4.086 -0.028 RESID 24 (A): C 181.090 181.090 179.867 1.223 RESID 24 (A): CA 55.550 55.550 55.184 0.366 RESID 24 (A): CB 18.070 18.070 18.270 -0.200 RESID 24 (A): H 7.451 7.451 7.516 -0.065 RESID 25 (I): N 121.721 121.721 119.318 2.403 RESID 25 (I): HA 3.684 3.684 3.613 0.071 RESID 25 (I): C 178.484 178.484 178.134 0.350 RESID 25 (I): CA 65.173 65.173 65.781 -0.608 RESID 25 (I): CB 39.134 39.134 38.028 1.106 RESID 25 (I): H 7.683 7.683 8.318 -0.635 RESID 26 (L): N 120.008 120.008 120.054 -0.046 RESID 26 (L): HA 4.175 4.175 4.142 0.033 RESID 26 (L): C 179.957 179.957 179.328 0.629 RESID 26 (L): CA 58.030 58.030 57.890 0.140 RESID 26 (L): CB 41.210 41.210 41.830 -0.620 RESID 26 (L): H 8.626 8.626 8.326 0.300 RESID 27 (T): N 118.391 118.391 116.250 2.141 RESID 27 (T): HA 4.545 4.545 4.206 0.339 RESID 27 (T): C 179.074 179.074 177.462 1.612 RESID 27 (T): CA 65.946 65.946 66.513 -0.567 RESID 27 (T): CB 68.620 68.620 68.809 -0.189 RESID 27 (T): H 8.782 8.782 8.212 0.570 RESID 28 (A): N 126.965 126.965 123.793 3.172 RESID 28 (A): HA 4.212 4.212 4.118 0.094 RESID 28 (A): C 179.423 179.423 178.957 0.466 RESID 28 (A): CA 54.860 54.860 54.426 0.434 RESID 28 (A): CB 17.650 17.650 18.253 -0.603 RESID 28 (A): H 7.787 7.787 8.138 -0.351 RESID 29 (Q): N 116.223 116.223 115.221 1.002 RESID 29 (Q): HA 4.132 4.132 4.114 0.018 RESID 29 (Q): C 176.526 176.526 176.437 0.089 RESID 29 (Q): CA 56.660 56.660 56.187 0.473 RESID 29 (Q): CB 29.336 29.336 29.188 0.148 RESID 29 (Q): H 7.359 7.359 7.829 -0.470 RESID 30 (G): N 106.607 106.607 104.803 1.804 RESID 30 (G): C 174.813 174.813 174.789 0.024 RESID 30 (G): CA 44.470 44.470 44.680 -0.210 RESID 30 (G): H 7.900 7.900 7.448 0.452 RESID 31 (H): N 120.071 120.071 119.709 0.362 RESID 31 (H): HA 4.835 4.835 4.704 0.131 RESID 31 (H): C 174.690 174.690 174.168 0.522 RESID 31 (H): CA 55.940 55.940 55.288 0.652 RESID 31 (H): CB 32.220 32.220 31.002 1.218 RESID 31 (H): H 7.556 7.556 7.932 -0.376 RESID 32 (K): N 122.416 122.416 120.739 1.677 RESID 32 (K): HA 4.729 4.729 4.546 0.183 RESID 32 (K): C 174.518 174.518 174.724 -0.206 RESID 32 (K): CA 54.906 54.906 55.221 -0.315 RESID 32 (K): CB 32.927 32.927 33.586 -0.659 RESID 33 (A): N 130.747 130.747 127.891 2.856 RESID 33 (A): HA 5.841 5.841 5.494 0.347 RESID 33 (A): C 175.582 175.582 176.172 -0.590 RESID 33 (A): CA 50.024 50.024 51.202 -1.178 RESID 33 (A): CB 22.439 22.439 22.314 0.125 RESID 33 (A): H 8.813 8.813 8.461 0.352 RESID 34 (T): N 117.711 117.711 118.831 -1.120 RESID 34 (T): HA 4.360 4.360 4.586 -0.226 RESID 34 (T): C 171.283 171.283 173.467 -2.184 RESID 34 (T): CA 61.832 61.832 61.729 0.103 RESID 34 (T): CB 71.968 71.968 70.453 1.515 RESID 34 (T): H 7.793 7.793 8.524 -0.731 RESID 35 (V): N 127.185 127.185 127.115 0.070 RESID 35 (V): HA 4.159 4.159 4.211 -0.052 RESID 35 (V): C 174.646 174.646 175.328 -0.682 RESID 35 (V): CA 62.061 62.061 62.730 -0.669 RESID 35 (V): CB 32.673 32.673 32.482 0.191 RESID 35 (V): H 8.468 8.468 8.850 -0.382 RESID 36 (F): N 128.203 128.203 126.173 2.030 RESID 36 (F): HA 4.551 4.551 4.825 -0.274 RESID 36 (F): C 174.274 174.274 175.370 -1.096 RESID 36 (F): CA 57.868 57.868 57.088 0.780 RESID 36 (F): CB 40.423 40.423 40.717 -0.294 RESID 36 (F): H 9.135 9.135 8.766 0.369 RESID 37 (E): N 124.111 124.111 122.635 1.476 RESID 37 (E): HA 4.450 4.450 4.144 0.306 RESID 37 (E): C 176.015 176.015 176.120 -0.105 RESID 37 (E): CA 55.617 55.617 58.570 -2.953 RESID 37 (E): CB 31.744 31.744 30.441 1.303 RESID 38 (D): N 121.124 121.124 117.750 3.374 RESID 38 (D): HA 4.897 4.897 5.152 -0.255 RESID 38 (D): C 174.013 174.013 174.004 0.009 RESID 38 (D): CA 54.494 54.494 50.900 3.594 RESID 38 (D): CB 40.735 40.735 41.332 -0.597 RESID 39 (P): HA 4.646 4.646 4.727 -0.081 RESID 39 (P): C 176.323 176.323 175.908 0.415 RESID 39 (P): CA 63.233 63.233 63.085 0.148 RESID 39 (P): CB 34.473 34.473 33.842 0.631 RESID 40 (E): N 119.725 119.725 118.835 0.890 RESID 40 (E): HA 4.719 4.719 4.832 -0.113 RESID 40 (E): C 177.896 177.896 177.789 0.107 RESID 40 (E): CA 53.830 53.830 53.585 0.245 RESID 40 (E): CB 33.505 33.505 33.559 -0.055 RESID 41 (L): N 124.500 124.500 124.246 0.254 RESID 41 (L): HA 3.899 3.899 3.924 -0.025 RESID 41 (L): C 178.785 178.785 178.230 0.555 RESID 41 (L): CA 58.544 58.544 58.572 -0.028 RESID 41 (L): CB 41.674 41.674 42.186 -0.512 RESID 41 (L): H 9.202 9.202 8.500 0.702 RESID 42 (S): N 111.207 111.207 114.819 -3.612 RESID 42 (S): HA 4.013 4.013 4.175 -0.162 RESID 42 (S): C 176.393 176.393 176.029 0.364 RESID 42 (S): CA 61.564 61.564 61.602 -0.038 RESID 42 (S): CB 60.532 60.532 62.863 -2.331 RESID 42 (S): H 8.412 8.412 8.912 -0.500 RESID 43 (D): N 120.569 120.569 120.477 0.092 RESID 43 (D): HA 4.460 4.460 4.597 -0.137 RESID 43 (D): C 176.219 176.219 176.743 -0.524 RESID 43 (D): CA 56.920 56.920 56.235 0.685 RESID 43 (D): CB 42.830 42.830 40.683 2.147 RESID 44 (W): N 119.197 119.197 121.667 -2.470 RESID 44 (W): HA 4.215 4.215 4.405 -0.190 RESID 44 (W): C 177.212 177.212 178.228 -1.016 RESID 44 (W): CA 59.458 59.458 58.659 0.799 RESID 44 (W): CB 30.394 30.394 30.430 -0.036 RESID 44 (W): H 7.441 7.441 7.465 -0.024 RESID 45 (L): N 115.001 115.001 121.980 -6.979 RESID 45 (L): HA 4.175 4.175 4.104 0.071 RESID 45 (L): C 176.359 176.359 176.148 0.211 RESID 45 (L): CA 59.501 59.501 60.009 -0.508 RESID 45 (L): CB 39.363 39.363 39.037 0.326 RESID 45 (L): H 7.590 7.590 8.644 -1.054 RESID 46 (P): HA 4.373 4.373 4.312 0.061 RESID 46 (P): C 176.821 176.821 178.520 -1.699 RESID 46 (P): CA 65.173 65.173 64.791 0.382 RESID 46 (P): CB 31.628 31.628 31.129 0.499 RESID 47 (Y): N 114.318 114.318 118.378 -4.060 RESID 47 (Y): HA 4.147 4.147 4.325 -0.178 RESID 47 (Y): C 175.807 175.807 177.789 -1.982 RESID 47 (Y): CA 59.193 59.193 59.378 -0.185 RESID 47 (Y): CB 38.091 38.091 37.078 1.013 RESID 47 (Y): H 8.276 8.276 8.098 0.178 RESID 48 (Q): N 117.482 117.482 119.040 -1.558 RESID 48 (Q): HA 3.875 3.875 4.049 -0.174 RESID 48 (Q): C 174.396 174.396 176.608 -2.212 RESID 48 (Q): CA 60.000 60.000 58.780 1.220 RESID 48 (Q): CB 30.961 30.961 28.611 2.350 RESID 48 (Q): H 7.313 7.313 7.541 -0.228 RESID 49 (D): N 115.298 115.298 115.537 -0.239 RESID 49 (D): HA 4.703 4.703 4.697 0.006 RESID 49 (D): C 176.365 176.365 175.944 0.421 RESID 49 (D): CA 51.804 51.804 54.327 -2.523 RESID 49 (D): CB 40.204 40.204 41.087 -0.883 RESID 50 (K): N 124.506 124.506 119.155 5.351 RESID 50 (K): HA 4.593 4.593 4.486 0.107 RESID 50 (K): C 173.073 173.073 174.645 -1.572 RESID 50 (K): CA 54.603 54.603 54.146 0.457 RESID 50 (K): CB 33.504 33.504 34.595 -1.091 RESID 51 (Y): N 119.088 119.088 115.554 3.534 RESID 51 (Y): HA 6.079 6.079 5.524 0.555 RESID 51 (Y): C 175.893 175.893 175.858 0.035 RESID 51 (Y): CA 56.407 56.407 56.723 -0.316 RESID 51 (Y): CB 42.658 42.658 41.730 0.928 RESID 51 (Y): H 7.772 7.772 8.019 -0.247 RESID 52 (V): N 112.744 112.744 114.551 -1.807 RESID 52 (V): HA 5.485 5.485 5.127 0.358 RESID 52 (V): C 173.932 173.932 173.838 0.094 RESID 52 (V): CA 58.843 58.843 60.351 -1.508 RESID 52 (V): CB 36.318 36.318 36.225 0.093 RESID 52 (V): H 8.636 8.636 9.091 -0.455 RESID 53 (L): N 124.951 124.951 119.994 4.957 RESID 53 (L): HA 4.902 4.902 5.499 -0.597 RESID 53 (L): C 175.011 175.011 174.373 0.638 RESID 53 (L): CA 52.768 52.768 54.757 -1.989 RESID 53 (L): CB 45.254 45.254 46.469 -1.215 RESID 53 (L): H 9.163 9.163 8.830 0.333 RESID 54 (V): N 128.590 128.590 122.991 5.599 RESID 54 (V): HA 4.427 4.427 4.722 -0.295 RESID 54 (V): C 173.920 173.920 174.537 -0.617 RESID 54 (V): CA 62.000 62.000 61.434 0.566 RESID 54 (V): CB 32.659 32.659 33.821 -1.162 RESID 54 (V): H 8.635 8.635 8.947 -0.312 RESID 55 (V): N 128.366 128.366 127.987 0.379 RESID 55 (V): HA 5.130 5.130 4.847 0.283 RESID 55 (V): C 174.780 174.780 174.769 0.011 RESID 55 (V): CA 59.759 59.759 61.270 -1.511 RESID 55 (V): CB 32.870 32.870 32.493 0.377 RESID 55 (V): H 8.592 8.592 8.933 -0.341 RESID 56 (T): N 117.480 117.480 122.673 -5.193 RESID 56 (T): HA 6.170 6.170 5.036 1.134 RESID 56 (T): C 172.940 172.940 173.890 -0.950 RESID 56 (T): CA 58.470 58.470 61.082 -2.612 RESID 56 (T): CB 70.116 70.116 71.742 -1.626 RESID 56 (T): H 8.400 8.400 8.286 0.114 RESID 57 (S): N 127.922 127.922 119.842 8.080 RESID 57 (S): HA 5.474 5.474 4.804 0.670 RESID 57 (S): C 173.902 173.902 173.489 0.413 RESID 57 (S): CA 56.692 56.692 58.352 -1.660 RESID 57 (S): CB 64.142 64.142 64.665 -0.523 RESID 57 (S): H 8.061 8.061 8.868 -0.807 RESID 58 (T): N 108.858 108.858 115.461 -6.603 RESID 58 (T): HA 4.441 4.441 5.083 -0.642 RESID 58 (T): C 172.910 172.910 173.398 -0.488 RESID 58 (T): CA 62.079 62.079 61.222 0.857 RESID 58 (T): CB 72.387 72.387 72.004 0.383 RESID 58 (T): H 6.312 6.312 8.186 -1.874 RESID 59 (T): N 122.985 122.985 117.697 5.288 RESID 59 (T): HA 3.349 3.349 4.491 -1.142 RESID 59 (T): C 172.660 172.660 174.440 -1.780 RESID 59 (T): CA 58.528 58.528 60.463 -1.935 RESID 59 (T): CB 69.981 69.981 70.828 -0.847 RESID 59 (T): H 8.799 8.799 8.680 0.119 RESID 60 (G): N 107.060 107.060 109.944 -2.884 RESID 60 (G): C 175.153 175.153 174.687 0.466 RESID 60 (G): CA 47.536 47.536 47.037 0.499 RESID 60 (G): H 8.141 8.141 8.610 -0.469 RESID 61 (Q): N 121.782 121.782 121.827 -0.045 RESID 61 (Q): HA 4.443 4.443 4.492 -0.049 RESID 61 (Q): C 175.766 175.766 175.261 0.505 RESID 61 (Q): CA 55.634 55.634 54.760 0.874 RESID 61 (Q): CB 27.455 27.455 30.765 -3.311 RESID 61 (Q): H 8.979 8.979 8.060 0.919 RESID 62 (G): N 107.952 107.952 107.801 0.151 RESID 62 (G): C 173.048 173.048 173.506 -0.458 RESID 62 (G): CA 46.231 46.231 45.028 1.203 RESID 62 (G): H 8.212 8.212 8.066 0.146 RESID 63 (D): N 120.902 120.902 119.453 1.449 RESID 63 (D): HA 4.626 4.626 4.922 -0.296 RESID 63 (D): C 175.914 175.914 175.242 0.672 RESID 63 (D): CA 53.562 53.562 52.556 1.006 RESID 63 (D): CB 43.298 43.298 44.724 -1.425 RESID 64 (L): N 120.919 120.919 121.400 -0.481 RESID 64 (L): HA 4.270 4.270 4.200 0.070 RESID 64 (L): C 173.858 173.858 175.481 -1.623 RESID 64 (L): CA 52.798 52.798 54.544 -1.746 RESID 64 (L): CB 42.116 42.116 41.319 0.797 RESID 64 (L): H 8.228 8.228 8.220 0.008 RESID 65 (P): HA 4.101 4.101 4.484 -0.383 RESID 65 (P): C 176.766 176.766 177.296 -0.530 RESID 65 (P): CA 62.595 62.595 62.050 0.545 RESID 65 (P): CB 32.509 32.509 32.770 -0.261 RESID 66 (D): N 122.708 122.708 121.549 1.159 RESID 66 (D): HA 4.163 4.163 4.360 -0.197 RESID 66 (D): C 178.411 178.411 177.983 0.428 RESID 66 (D): CA 57.800 57.800 56.885 0.915 RESID 66 (D): CB 40.476 40.476 40.574 -0.097 RESID 67 (S): N 112.123 112.123 114.956 -2.833 RESID 67 (S): HA 4.295 4.295 4.382 -0.087 RESID 67 (S): C 175.629 175.629 174.854 0.775 RESID 67 (S): CA 60.793 60.793 60.762 0.031 RESID 67 (S): CB 64.140 64.140 63.414 0.726 RESID 67 (S): H 8.516 8.516 8.306 0.210 RESID 68 (I): N 121.520 121.520 119.253 2.267 RESID 68 (I): HA 5.116 5.116 4.358 0.758 RESID 68 (I): C 174.838 174.838 175.659 -0.821 RESID 68 (I): CA 60.748 60.748 60.302 0.446 RESID 68 (I): CB 43.018 43.018 38.952 4.066 RESID 68 (I): H 7.964 7.964 8.099 -0.135 RESID 69 (V): N 126.643 126.643 123.178 3.465 RESID 69 (V): HA 3.690 3.690 3.867 -0.177 RESID 69 (V): C 174.622 174.622 174.585 0.037 RESID 69 (V): CA 68.856 68.856 69.243 -0.387 RESID 69 (V): CB 29.982 29.982 29.480 0.502 RESID 69 (V): H 7.385 7.385 7.301 0.084 RESID 70 (P): HA 4.278 4.278 4.261 0.017 RESID 70 (P): C 180.963 180.963 177.405 3.558 RESID 70 (P): CA 66.590 66.590 65.729 0.861 RESID 70 (P): CB 30.902 30.902 30.950 -0.048 RESID 71 (L): N 119.953 119.953 118.020 1.933 RESID 71 (L): HA 3.817 3.817 4.267 -0.450 RESID 71 (L): C 176.465 176.465 178.227 -1.762 RESID 71 (L): CA 158.320 158.320 57.057 101.263 RESID 71 (L): CB 41.354 41.354 42.658 -1.304 RESID 71 (L): H 7.927 7.927 7.926 0.001 RESID 72 (F): N 120.155 120.155 120.770 -0.615 RESID 72 (F): HA 3.179 3.179 3.749 -0.570 RESID 72 (F): C 176.121 176.121 177.475 -1.354 RESID 72 (F): CA 62.036 62.036 62.078 -0.042 RESID 72 (F): CB 39.907 39.907 39.450 0.457 RESID 72 (F): H 7.990 7.990 8.784 -0.794 RESID 73 (Q): N 116.352 116.352 117.276 -0.924 RESID 73 (Q): HA 3.539 3.539 3.899 -0.360 RESID 73 (Q): C 177.978 177.978 178.586 -0.608 RESID 73 (Q): CA 58.269 58.269 58.696 -0.427 RESID 73 (Q): CB 28.275 28.275 27.882 0.393 RESID 73 (Q): H 9.016 9.016 8.518 0.498 RESID 74 (G): N 107.774 107.774 107.971 -0.197 RESID 74 (G): C 175.863 175.863 176.191 -0.328 RESID 74 (G): CA 47.371 47.371 46.402 0.969 RESID 74 (G): H 8.024 8.024 8.127 -0.103 RESID 75 (I): N 124.254 124.254 122.211 2.043 RESID 75 (I): HA 3.050 3.050 3.408 -0.358 RESID 75 (I): C 178.632 178.632 177.154 1.478 RESID 75 (I): CA 65.480 65.480 65.127 0.353 RESID 75 (I): CB 38.040 38.040 37.353 0.687 RESID 75 (I): H 8.212 8.212 8.248 -0.036 RESID 76 (K): N 119.953 119.953 119.774 0.179 RESID 76 (K): HA 3.304 3.304 3.694 -0.390 RESID 76 (K): C 177.897 177.897 178.516 -0.619 RESID 76 (K): CA 59.880 59.880 59.739 0.141 RESID 76 (K): CB 32.340 32.340 32.018 0.322 RESID 77 (D): N 115.846 115.846 116.496 -0.650 RESID 77 (D): HA 4.485 4.485 4.489 -0.004 RESID 77 (D): C 178.849 178.849 177.844 1.005 RESID 77 (D): CA 56.370 56.370 56.194 0.176 RESID 77 (D): CB 41.310 41.310 41.179 0.131 RESID 78 (S): N 113.177 113.177 113.177 0.000 RESID 78 (S): HA 4.743 4.743 4.463 0.280 RESID 78 (S): C 174.649 174.649 176.000 -1.351 RESID 78 (S): CA 64.730 64.730 58.802 5.928 RESID 78 (S): CB 60.090 60.090 64.219 -4.129 RESID 78 (S): H 8.277 8.277 8.001 0.276 RESID 79 (L): N 121.498 121.498 121.423 0.075 RESID 79 (L): HA 4.834 4.834 4.204 0.630 RESID 79 (L): C 176.270 176.270 178.746 -2.476 RESID 79 (L): CA 54.140 54.140 56.312 -2.172 RESID 79 (L): CB 39.170 39.170 42.369 -3.199 RESID 79 (L): H 7.010 7.010 7.431 -0.421 RESID 80 (G): N 109.713 109.713 106.763 2.950 RESID 80 (G): C 173.710 173.710 173.847 -0.137 RESID 80 (G): CA 46.360 46.360 46.660 -0.300 RESID 80 (G): H 7.500 7.500 8.087 -0.587 RESID 81 (F): N 122.163 122.163 119.831 2.332 RESID 81 (F): HA 5.052 5.052 4.617 0.435 RESID 81 (F): C 174.406 174.406 172.739 1.667 RESID 81 (F): CA 57.290 57.290 57.844 -0.554 RESID 81 (F): CB 40.680 40.680 41.374 -0.694 RESID 81 (F): H 8.005 8.005 7.795 0.210 RESID 82 (Q): N 126.999 126.999 122.175 4.824 RESID 82 (Q): HA 4.886 4.886 4.736 0.150 RESID 82 (Q): C 172.761 172.761 174.087 -1.326 RESID 82 (Q): CA 54.270 54.270 53.896 0.374 RESID 82 (Q): CB 32.570 32.570 30.009 2.561 RESID 82 (Q): H 9.563 9.563 8.431 1.132 RESID 83 (P): HA 4.374 4.374 4.312 0.062 RESID 83 (P): C 178.201 178.201 176.860 1.341 RESID 83 (P): CA 63.796 63.796 64.741 -0.945 RESID 83 (P): CB 31.883 31.883 31.362 0.521 RESID 84 (N): N 117.556 117.556 113.450 4.106 RESID 84 (N): HA 4.782 4.782 4.559 0.223 RESID 84 (N): C 173.437 173.437 174.744 -1.307 RESID 84 (N): CA 52.580 52.580 53.518 -0.938 RESID 84 (N): CB 39.390 39.390 38.258 1.132 RESID 84 (N): H 8.535 8.535 8.239 0.296 RESID 85 (L): N 125.064 125.064 123.302 1.762 RESID 85 (L): HA 4.041 4.041 4.424 -0.383 RESID 85 (L): C 175.826 175.826 175.534 0.292 RESID 85 (L): CA 55.888 55.888 55.447 0.441 RESID 85 (L): CB 42.451 42.451 41.377 1.074 RESID 85 (L): H 7.241 7.241 7.895 -0.654 RESID 86 (R): N 129.319 129.319 125.708 3.611 RESID 86 (R): HA 5.776 5.776 5.422 0.354 RESID 86 (R): C 175.521 175.521 175.818 -0.297 RESID 86 (R): CA 54.547 54.547 54.924 -0.377 RESID 86 (R): CB 32.947 32.947 33.412 -0.465 RESID 87 (Y): N 118.245 118.245 119.764 -1.519 RESID 87 (Y): HA 6.749 6.749 6.079 0.670 RESID 87 (Y): C 172.904 172.904 173.930 -1.026 RESID 87 (Y): CA 55.258 55.258 56.413 -1.155 RESID 87 (Y): CB 44.978 44.978 41.151 3.827 RESID 87 (Y): H 8.870 8.870 8.171 0.699 RESID 88 (G): N 108.645 108.645 105.049 3.596 RESID 88 (G): C 172.706 172.706 171.736 0.970 RESID 88 (G): CA 43.718 43.718 44.413 -0.695 RESID 88 (G): H 8.960 8.960 8.321 0.639 RESID 89 (V): N 118.644 118.644 120.019 -1.375 RESID 89 (V): HA 5.062 5.062 4.701 0.361 RESID 89 (V): C 173.120 173.120 174.242 -1.122 RESID 89 (V): CA 60.900 60.900 61.731 -0.831 RESID 89 (V): CB 36.482 36.482 35.730 0.752 RESID 89 (V): H 7.542 7.542 8.571 -1.029 RESID 90 (I): N 125.753 125.753 126.896 -1.143 RESID 90 (I): HA 3.872 3.872 4.305 -0.433 RESID 90 (I): C 172.415 172.415 174.266 -1.851 RESID 90 (I): CA 60.913 60.913 59.596 1.317 RESID 90 (I): CB 39.908 39.908 38.232 1.676 RESID 90 (I): H 8.791 8.791 8.902 -0.111 RESID 91 (A): N 130.575 130.575 129.838 0.737 RESID 91 (A): HA 5.085 5.085 5.246 -0.161 RESID 91 (A): C 174.101 174.101 175.304 -1.203 RESID 91 (A): CA 48.820 48.820 50.117 -1.298 RESID 91 (A): CB 22.050 22.050 21.209 0.841 RESID 91 (A): H 9.323 9.323 8.844 0.479 RESID 92 (L): N 125.621 125.621 121.213 4.408 RESID 92 (L): HA 4.746 4.746 5.202 -0.456 RESID 92 (L): C 178.320 178.320 175.461 2.859 RESID 92 (L): CA 56.910 56.910 53.535 3.375 RESID 92 (L): CB 43.450 43.450 46.197 -2.747 RESID 92 (L): H 8.038 8.038 8.348 -0.310 RESID 93 (G): N 112.841 112.841 109.870 2.971 RESID 93 (G): C 174.247 174.247 171.621 2.626 RESID 93 (G): CA 46.810 46.810 46.077 0.733 RESID 93 (G): H 8.693 8.693 8.735 -0.042 RESID 94 (D): N 123.084 123.084 120.870 2.214 RESID 94 (D): HA 5.598 5.598 5.586 0.012 RESID 94 (D): C 176.405 176.405 177.024 -0.619 RESID 94 (D): CA 54.740 54.740 52.863 1.877 RESID 94 (D): CB 43.760 43.760 44.282 -0.522 RESID 95 (S): N 126.113 126.113 119.335 6.778 RESID 95 (S): HA 3.913 3.913 4.020 -0.107 RESID 95 (S): C 175.379 175.379 175.312 0.067 RESID 95 (S): CA 60.450 60.450 60.163 0.287 RESID 95 (S): CB 61.450 61.450 62.813 -1.363 RESID 95 (S): H 9.350 9.350 9.481 -0.131 RESID 96 (S): N 120.350 120.350 117.173 3.177 RESID 96 (S): HA 4.095 4.095 4.228 -0.133 RESID 96 (S): C 174.154 174.154 173.664 0.490 RESID 96 (S): CA 60.532 60.532 60.252 0.281 RESID 96 (S): CB 62.714 62.714 63.161 -0.447 RESID 96 (S): H 9.232 9.232 8.446 0.786 RESID 97 (Y): N 121.261 121.261 117.974 3.287 RESID 97 (Y): HA 4.317 4.317 4.601 -0.284 RESID 97 (Y): C 175.741 175.741 176.208 -0.467 RESID 97 (Y): CA 57.308 57.308 57.152 0.156 RESID 97 (Y): CB 38.578 38.578 41.016 -2.438 RESID 97 (Y): H 7.867 7.867 7.388 0.479 RESID 98 (V): N 119.295 119.295 122.025 -2.730 RESID 98 (V): HA 3.880 3.880 3.900 -0.020 RESID 98 (V): C 177.551 177.551 177.160 0.391 RESID 98 (V): CA 65.000 65.000 64.495 0.505 RESID 98 (V): CB 31.975 31.975 31.924 0.051 RESID 98 (V): H 8.287 8.287 8.629 -0.342 RESID 99 (N): N 118.985 118.985 118.440 0.545 RESID 99 (N): HA 5.057 5.057 4.693 0.364 RESID 99 (N): C 177.463 177.463 174.068 3.395 RESID 99 (N): CA 52.526 52.526 52.851 -0.325 RESID 99 (N): CB 37.406 37.406 36.798 0.608 RESID 99 (N): H 8.312 8.312 8.525 -0.213 RESID 100 (F): N 127.036 127.036 122.752 4.284 RESID 100 (F): HA 5.103 5.103 4.371 0.732 RESID 100 (F): C 175.806 175.806 175.928 -0.122 RESID 100 (F): CA 57.180 57.180 58.637 -1.457 RESID 100 (F): CB 39.179 39.179 38.983 0.197 RESID 100 (F): H 8.144 8.144 7.818 0.326 RESID 101 (C): N 120.536 120.536 123.789 -3.253 RESID 101 (C): HA 3.505 3.505 3.718 -0.213 RESID 101 (C): C 175.061 175.061 175.406 -0.345 RESID 101 (C): CA 63.460 63.460 60.044 3.416 RESID 101 (C): CB 25.123 25.123 25.334 -0.211 RESID 101 (C): H 9.459 9.459 9.130 0.329 RESID 102 (N): N 115.763 115.763 118.696 -2.933 RESID 102 (N): HA 4.222 4.222 4.464 -0.242 RESID 102 (N): C 177.024 177.024 176.705 0.319 RESID 102 (N): CA 56.919 56.919 55.257 1.662 RESID 102 (N): CB 39.207 39.207 38.528 0.679 RESID 102 (N): H 7.188 7.188 8.162 -0.974 RESID 103 (G): N 109.259 109.259 106.079 3.180 RESID 103 (G): C 174.936 174.936 175.128 -0.192 RESID 103 (G): CA 46.868 46.868 46.266 0.602 RESID 103 (G): H 9.310 9.310 7.904 1.406 RESID 104 (G): N 107.133 107.133 108.953 -1.820 RESID 104 (G): C 174.918 174.918 175.888 -0.970 RESID 104 (G): CA 47.125 47.125 45.461 1.664 RESID 104 (G): H 6.864 6.864 7.571 -0.707 RESID 105 (K): N 120.477 120.477 122.555 -2.078 RESID 105 (K): HA 3.909 3.909 4.024 -0.115 RESID 105 (K): C 179.483 179.483 179.034 0.449 RESID 105 (K): CA 60.559 60.559 59.621 0.938 RESID 105 (K): CB 32.086 32.086 32.314 -0.228 RESID 106 (Q): N 119.776 119.776 117.837 1.939 RESID 106 (Q): HA 4.176 4.176 4.086 0.090 RESID 106 (Q): C 179.395 179.395 178.184 1.211 RESID 106 (Q): CA 59.116 59.116 58.831 0.285 RESID 106 (Q): CB 29.337 29.337 28.669 0.668 RESID 106 (Q): H 8.516 8.516 7.713 0.803 RESID 107 (F): N 123.271 123.271 118.090 5.181 RESID 107 (F): HA 4.212 4.212 4.409 -0.197 RESID 107 (F): C 178.316 178.316 176.373 1.943 RESID 107 (F): CA 62.570 62.570 60.425 2.145 RESID 107 (F): CB 39.919 39.919 39.246 0.673 RESID 107 (F): H 7.746 7.746 7.833 -0.088 RESID 108 (D): N 117.940 117.940 120.131 -2.191 RESID 108 (D): HA 4.377 4.377 4.606 -0.229 RESID 108 (D): C 177.416 177.416 177.953 -0.537 RESID 108 (D): CA 58.469 58.469 56.970 1.499 RESID 108 (D): CB 44.090 44.090 41.451 2.639 RESID 109 (A): N 118.985 118.985 123.218 -4.233 RESID 109 (A): HA 4.060 4.060 3.998 0.062 RESID 109 (A): C 180.599 180.599 179.215 1.384 RESID 109 (A): CA 55.118 55.118 55.433 -0.315 RESID 109 (A): CB 18.137 18.137 18.605 -0.468 RESID 109 (A): H 8.290 8.290 8.318 -0.028 RESID 110 (L): N 120.842 120.842 117.763 3.079 RESID 110 (L): HA 4.086 4.086 3.798 0.288 RESID 110 (L): C 177.909 177.909 177.396 0.513 RESID 110 (L): CA 57.797 57.797 57.235 0.562 RESID 110 (L): CB 41.679 41.679 41.602 0.077 RESID 110 (L): H 7.749 7.749 7.841 -0.092 RESID 111 (L): N 117.658 117.658 114.772 2.886 RESID 111 (L): HA 3.713 3.713 4.179 -0.466 RESID 111 (L): C 179.924 179.924 179.121 0.803 RESID 111 (L): CA 58.212 58.212 56.296 1.916 RESID 111 (L): CB 38.962 38.962 42.125 -3.163 RESID 111 (L): H 7.737 7.737 7.376 0.361 RESID 112 (Q): N 119.073 119.073 119.756 -0.683 RESID 112 (Q): HA 4.142 4.142 4.217 -0.075 RESID 112 (Q): C 181.257 181.257 179.268 1.989 RESID 112 (Q): CA 58.985 58.985 57.839 1.146 RESID 112 (Q): CB 29.368 29.368 28.172 1.196 RESID 112 (Q): H 8.462 8.462 8.460 0.002 RESID 113 (E): N 123.470 123.470 120.157 3.313 RESID 113 (E): HA 4.193 4.193 4.205 -0.012 RESID 113 (E): C 178.068 178.068 177.324 0.744 RESID 113 (E): CA 59.243 59.243 57.992 1.251 RESID 113 (E): CB 29.288 29.288 29.189 0.099 RESID 114 (Q): N 117.862 117.862 117.239 0.623 RESID 114 (Q): HA 4.599 4.599 4.762 -0.163 RESID 114 (Q): C 174.545 174.545 174.767 -0.222 RESID 114 (Q): CA 56.487 56.487 55.155 1.332 RESID 114 (Q): CB 25.764 25.764 29.433 -3.669 RESID 114 (Q): H 7.510 7.510 7.468 0.042 RESID 115 (S): N 109.754 109.754 112.922 -3.168 RESID 115 (S): HA 4.193 4.193 4.001 0.192 RESID 115 (S): C 172.384 172.384 173.935 -1.551 RESID 115 (S): CA 60.405 60.405 58.825 1.580 RESID 115 (S): CB 61.365 61.365 62.132 -0.767 RESID 115 (S): H 7.942 7.942 8.133 -0.191 RESID 116 (A): N 121.647 121.647 123.767 -2.120 RESID 116 (A): HA 4.803 4.803 4.330 0.473 RESID 116 (A): C 176.827 176.827 177.365 -0.538 RESID 116 (A): CA 51.772 51.772 52.797 -1.025 RESID 116 (A): CB 21.370 21.370 19.741 1.629 RESID 116 (A): H 7.798 7.798 7.745 0.053 RESID 117 (Q): N 118.679 118.679 118.830 -0.151 RESID 117 (Q): HA 4.611 4.611 4.627 -0.016 RESID 117 (Q): C 173.863 173.863 174.956 -1.093 RESID 117 (Q): CA 54.672 54.672 54.541 0.132 RESID 117 (Q): CB 30.843 30.843 30.819 0.024 RESID 117 (Q): H 8.591 8.591 8.844 -0.253 RESID 118 (R): N 128.711 128.711 125.656 3.055 RESID 118 (R): HA 3.359 3.359 3.811 -0.452 RESID 118 (R): C 176.859 176.859 176.358 0.501 RESID 118 (R): CA 56.149 56.149 56.968 -0.819 RESID 118 (R): CB 30.320 30.320 30.218 0.102 RESID 119 (V): N 132.609 132.609 125.786 6.823 RESID 119 (V): HA 4.128 4.128 4.266 -0.138 RESID 119 (V): C 176.801 176.801 174.603 2.198 RESID 119 (V): CA 62.278 62.278 61.703 0.575 RESID 119 (V): CB 32.689 32.689 30.044 2.645 RESID 119 (V): H 9.568 9.568 8.667 0.901 RESID 120 (G): N 116.879 116.879 106.667 10.212 RESID 120 (G): C 172.806 172.806 172.502 0.304 RESID 120 (G): CA 44.087 44.087 45.002 -0.915 RESID 120 (G): H 8.771 8.771 7.231 1.540 RESID 121 (E): N 119.353 119.353 119.523 -0.170 RESID 121 (E): HA 4.671 4.671 4.751 -0.080 RESID 121 (E): C 177.354 177.354 176.058 1.296 RESID 121 (E): CA 54.568 54.568 55.042 -0.474 RESID 121 (E): CB 31.658 31.658 32.347 -0.689 RESID 122 (M): N 123.600 123.600 123.635 -0.035 RESID 122 (M): HA 4.469 4.469 4.816 -0.347 RESID 122 (M): C 175.555 175.555 175.406 0.149 RESID 122 (M): CA 56.925 56.925 56.145 0.780 RESID 122 (M): CB 34.256 34.256 33.681 0.575 RESID 122 (M): H 8.917 8.917 8.616 0.301 RESID 123 (L): N 130.351 130.351 126.490 3.861 RESID 123 (L): HA 4.348 4.348 4.586 -0.238 RESID 123 (L): C 173.492 173.492 174.452 -0.960 RESID 123 (L): CA 53.800 53.800 53.125 0.675 RESID 123 (L): CB 41.185 41.185 43.128 -1.943 RESID 123 (L): H 7.667 7.667 8.385 -0.718 RESID 124 (L): N 127.925 127.925 126.303 1.622 RESID 124 (L): HA 5.059 5.059 4.650 0.409 RESID 124 (L): C 176.395 176.395 176.286 0.109 RESID 124 (L): CA 54.190 54.190 53.316 0.874 RESID 124 (L): CB 41.240 41.240 41.765 -0.525 RESID 124 (L): H 8.385 8.385 8.403 -0.018 RESID 125 (I): N 125.353 125.353 124.337 1.016 RESID 125 (I): HA 4.168 4.168 4.122 0.046 RESID 125 (I): C 173.620 173.620 174.707 -1.087 RESID 125 (I): CA 61.563 61.563 61.505 0.058 RESID 125 (I): CB 39.350 39.350 39.403 -0.053 RESID 125 (I): H 8.991 8.991 8.520 0.471 RESID 126 (D): N 126.912 126.912 126.942 -0.030 RESID 126 (D): HA 5.057 5.057 5.231 -0.174 RESID 126 (D): C 177.281 177.281 176.286 0.995 RESID 126 (D): CA 51.650 51.650 52.633 -0.983 RESID 126 (D): CB 42.040 42.040 42.690 -0.650 RESID 127 (A): N 131.253 131.253 130.257 0.996 RESID 127 (A): HA 4.319 4.319 4.503 -0.184 RESID 127 (A): C 178.727 178.727 178.232 0.495 RESID 127 (A): CA 54.820 54.820 54.204 0.616 RESID 127 (A): CB 19.130 19.130 19.048 0.082 RESID 127 (A): H 10.021 10.021 8.395 1.626 RESID 128 (S): N 111.765 111.765 112.148 -0.383 RESID 128 (S): HA 4.208 4.208 4.449 -0.241 RESID 128 (S): C 174.873 174.873 174.873 0.000 RESID 128 (S): CA 62.010 62.010 60.360 1.650 RESID 128 (S): CB 63.330 63.330 63.532 -0.202 RESID 128 (S): H 8.402 8.402 8.308 0.094 RESID 129 (E): N 119.983 119.983 119.731 0.252 RESID 129 (E): HA 4.474 4.474 4.399 0.075 RESID 129 (E): C 176.030 176.030 175.849 0.181 RESID 129 (E): CA 56.407 56.407 56.526 -0.118 RESID 129 (E): CB 32.430 32.430 31.779 0.651 RESID 130 (N): N 116.806 116.806 118.090 -1.284 RESID 130 (N): HA 5.245 5.245 5.112 0.133 RESID 130 (N): C 171.685 171.685 173.834 -2.149 RESID 130 (N): CA 51.020 51.020 50.392 0.629 RESID 130 (N): CB 40.180 40.180 40.660 -0.480 RESID 130 (N): H 8.440 8.440 8.162 0.278 RESID 131 (P): HA 4.564 4.564 4.514 0.050 RESID 131 (P): C 176.382 176.382 176.335 0.047 RESID 131 (P): CA 63.853 63.853 63.368 0.485 RESID 131 (P): CB 32.247 32.247 32.233 0.014 RESID 132 (E): N 120.155 120.155 119.695 0.460 RESID 132 (E): HA 5.107 5.107 4.725 0.382 RESID 132 (E): C 174.629 174.629 174.639 -0.010 RESID 132 (E): CA 53.055 53.055 53.880 -0.825 RESID 132 (E): CB 29.318 29.318 29.653 -0.335 RESID 133 (P): HA 4.000 4.000 4.073 -0.073 RESID 133 (P): C 177.798 177.798 178.476 -0.678 RESID 133 (P): CA 65.684 65.684 65.927 -0.243 RESID 133 (P): CB 31.833 31.833 31.746 0.087 RESID 134 (E): N 123.048 123.048 117.231 5.817 RESID 134 (E): HA 5.300 5.300 4.055 1.245 RESID 134 (E): C 178.429 178.429 178.811 -0.382 RESID 134 (E): CA 57.494 57.494 59.402 -1.908 RESID 134 (E): CB 26.760 26.760 28.608 -1.849 RESID 135 (T): N 113.971 113.971 110.190 3.781 RESID 135 (T): HA 4.176 4.176 4.250 -0.074 RESID 135 (T): C 176.490 176.490 176.020 0.470 RESID 135 (T): CA 64.979 64.979 64.519 0.460 RESID 135 (T): CB 69.064 69.064 68.639 0.424 RESID 135 (T): H 8.025 8.025 8.047 -0.022 RESID 136 (E): N 119.297 119.297 120.418 -1.121 RESID 136 (E): HA 4.600 4.600 4.616 -0.016 RESID 136 (E): C 178.528 178.528 176.052 2.476 RESID 136 (E): CA 56.407 56.407 56.406 0.001 RESID 136 (E): CB 32.221 32.221 30.791 1.429 RESID 137 (S): N 117.339 117.339 113.743 3.596 RESID 137 (S): HA 4.019 4.019 4.702 -0.683 RESID 137 (S): C 175.727 175.727 175.931 -0.204 RESID 137 (S): CA 62.337 62.337 59.523 2.814 RESID 137 (S): CB 61.527 61.527 65.657 -4.130 RESID 137 (S): H 8.905 8.905 8.159 0.746 RESID 138 (N): N 124.278 124.278 122.732 1.546 RESID 138 (N): HA 4.621 4.621 4.706 -0.085 RESID 138 (N): C 175.787 175.787 175.257 0.530 RESID 138 (N): CA 57.690 57.690 57.678 0.012 RESID 138 (N): CB 34.196 34.196 36.209 -2.013 RESID 138 (N): H 8.481 8.481 8.816 -0.335 RESID 139 (P): HA 4.469 4.469 4.398 0.071 RESID 139 (P): C 180.133 180.133 178.486 1.647 RESID 139 (P): CA 65.698 65.698 65.382 0.316 RESID 139 (P): CB 30.591 30.591 31.439 -0.848 RESID 140 (W): N 120.294 120.294 121.102 -0.808 RESID 140 (W): HA 4.341 4.341 4.422 -0.081 RESID 140 (W): C 179.336 179.336 177.893 1.443 RESID 140 (W): CA 62.303 62.303 61.015 1.288 RESID 140 (W): CB 30.884 30.884 29.376 1.508 RESID 140 (W): H 7.067 7.067 7.874 -0.807 RESID 141 (V): N 123.735 123.735 118.079 5.656 RESID 141 (V): HA 3.763 3.763 3.672 0.091 RESID 141 (V): C 177.493 177.493 178.643 -1.150 RESID 141 (V): CA 66.720 66.720 66.852 -0.132 RESID 141 (V): CB 31.420 31.420 31.164 0.256 RESID 141 (V): H 9.699 9.699 8.610 1.089 RESID 142 (E): N 120.710 120.710 118.686 2.024 RESID 142 (E): HA 3.752 3.752 4.019 -0.267 RESID 142 (E): C 178.906 178.906 178.397 0.509 RESID 142 (E): CA 59.516 59.516 59.527 -0.011 RESID 142 (E): CB 29.579 29.579 29.554 0.025 RESID 143 (Q): N 115.452 115.452 120.372 -4.920 RESID 143 (Q): HA 4.333 4.333 4.119 0.214 RESID 143 (Q): C 177.691 177.691 177.181 0.510 RESID 143 (Q): CA 59.232 59.232 59.060 0.172 RESID 143 (Q): CB 28.564 28.564 29.166 -0.602 RESID 144 (W): N 127.610 127.610 122.333 5.277 RESID 144 (W): HA 3.355 3.355 3.997 -0.642 RESID 144 (W): C 178.191 178.191 178.802 -0.611 RESID 144 (W): CA 62.853 62.853 60.697 2.156 RESID 144 (W): CB 28.564 28.564 28.684 -0.120 RESID 144 (W): H 9.263 9.263 8.700 0.563 RESID 145 (G): N 129.700 129.700 105.076 24.624 RESID 145 (G): C 177.335 177.335 175.241 2.094 RESID 145 (G): CA 46.801 46.801 47.127 -0.326 RESID 145 (G): H 8.841 8.841 8.718 0.123 RESID 146 (T): N 111.360 111.360 114.645 -3.285 RESID 146 (T): HA 4.329 4.329 4.142 0.187 RESID 146 (T): C 175.550 175.550 175.990 -0.440 RESID 146 (T): CA 63.380 63.380 64.354 -0.974 RESID 146 (T): CB 69.764 69.764 68.742 1.022 RESID 146 (T): H 7.543 7.543 7.592 -0.049 RESID 147 (L): N 121.255 121.255 121.785 -0.530 RESID 147 (L): HA 4.070 4.070 4.253 -0.183 RESID 147 (L): C 177.137 177.137 177.329 -0.192 RESID 147 (L): CA 54.603 54.603 55.648 -1.045 RESID 147 (L): CB 41.165 41.165 41.840 -0.675 RESID 147 (L): H 7.471 7.471 7.546 -0.075 RESID 148 (L): N 117.751 117.751 117.770 -0.019 RESID 148 (L): HA 3.726 3.726 3.897 -0.171 RESID 148 (L): C 175.594 175.594 176.461 -0.867 RESID 148 (L): CA 53.829 53.829 55.790 -1.961 RESID 148 (L): CB 39.700 39.700 41.278 -1.577 RESID 148 (L): H 6.483 6.483 7.150 -0.667 N HA C CA CB H RESID 3 (E): 2.188 -0.079 -0.125 0.813 -0.600 ----- RESID 4 (I): -4.349 -0.034 0.627 0.477 2.383 -0.164 RESID 5 (G): 6.607 ----- -1.120 0.499 ----- 0.354 RESID 6 (I): 2.234 0.601 -0.558 0.056 -0.070 0.441 RESID 7 (F): 0.843 -0.125 -0.427 1.155 2.075 0.020 RESID 8 (V): -0.390 -0.229 -0.899 2.085 0.746 -1.294 RESID 9 (G): 3.077 ----- -1.242 0.190 ----- 0.552 RESID 10 (T): 0.707 0.360 -1.828 0.161 1.037 -0.795 RESID 11 (M): 10.818 -0.251 3.086 -0.324 -0.673 2.453 RESID 12 (Y): 1.030 0.174 0.169 -2.076 -2.078 0.670 RESID 13 (G): 3.416 ----- 1.762 0.728 ----- 0.019 RESID 14 (N): 9.692 -0.034 1.777 2.556 0.150 2.464 RESID 15 (S): 4.272 -0.405 -0.191 1.657 0.868 3.480 RESID 16 (L): -5.691 -0.020 -1.200 -0.220 0.257 -1.440 RESID 17 (L): 3.818 0.293 1.215 0.486 -0.927 -0.711 RESID 18 (V): 0.217 -0.400 1.007 1.190 0.078 0.503 RESID 19 (A): 0.695 -0.160 -1.383 0.036 2.513 0.354 RESID 20 (E): 1.491 0.061 1.581 0.199 -0.199 ----- RESID 21 (E): 3.157 -0.098 0.557 0.564 -0.145 ----- RESID 22 (A): -0.635 0.043 -0.298 -0.902 -0.118 -0.346 RESID 23 (E): 1.121 -0.518 -0.265 0.825 -0.701 ----- RESID 24 (A): 0.360 -0.028 1.223 0.366 -0.200 -0.065 RESID 25 (I): 2.403 0.071 0.350 -0.608 1.106 -0.635 RESID 26 (L): -0.046 0.033 0.629 0.140 -0.620 0.300 RESID 27 (T): 2.141 0.339 1.612 -0.567 -0.189 0.570 RESID 28 (A): 3.172 0.094 0.466 0.434 -0.603 -0.351 RESID 29 (Q): 1.002 0.018 0.089 0.473 0.148 -0.470 RESID 30 (G): 1.804 ----- 0.024 -0.210 ----- 0.452 RESID 31 (H): 0.362 0.131 0.522 0.652 1.218 -0.376 RESID 32 (K): 1.677 0.183 -0.206 -0.315 -0.659 ----- RESID 33 (A): 2.856 0.347 -0.590 -1.178 0.125 0.352 RESID 34 (T): -1.120 -0.226 -2.184 0.103 1.515 -0.731 RESID 35 (V): 0.070 -0.052 -0.682 -0.669 0.191 -0.382 RESID 36 (F): 2.030 -0.274 -1.096 0.780 -0.294 0.369 RESID 37 (E): 1.476 0.306 -0.105 -2.953 1.303 ----- RESID 38 (D): 3.374 -0.255 0.009 3.594 -0.597 ----- RESID 39 (P): ----- -0.081 0.415 0.148 0.631 ----- RESID 40 (E): 0.890 -0.113 0.107 0.245 -0.055 ----- RESID 41 (L): 0.254 -0.025 0.555 -0.028 -0.512 0.702 RESID 42 (S): -3.612 -0.162 0.364 -0.038 -2.331 -0.500 RESID 43 (D): 0.092 -0.137 -0.524 0.685 2.147 ----- RESID 44 (W): -2.470 -0.190 -1.016 0.799 -0.036 -0.024 RESID 45 (L): -6.979 0.071 0.211 -0.508 0.326 -1.054 RESID 46 (P): ----- 0.061 -1.699 0.382 0.499 ----- RESID 47 (Y): -4.060 -0.178 -1.982 -0.185 1.013 0.178 RESID 48 (Q): -1.558 -0.174 -2.212 1.220 2.350 -0.228 RESID 49 (D): -0.239 0.006 0.421 -2.523 -0.883 ----- RESID 50 (K): 5.351 0.107 -1.572 0.457 -1.091 ----- RESID 51 (Y): 3.534 0.555 0.035 -0.316 0.928 -0.247 RESID 52 (V): -1.807 0.358 0.094 -1.508 0.093 -0.455 RESID 53 (L): 4.957 -0.597 0.638 -1.989 -1.215 0.333 RESID 54 (V): 5.599 -0.295 -0.617 0.566 -1.162 -0.312 RESID 55 (V): 0.379 0.283 0.011 -1.511 0.377 -0.341 RESID 56 (T): -5.193 1.134 -0.950 -2.612 -1.626 0.114 RESID 57 (S): 8.080 0.670 0.413 -1.660 -0.523 -0.807 RESID 58 (T): -6.603 -0.642 -0.488 0.857 0.383 -1.874 RESID 59 (T): 5.288 -1.142 -1.780 -1.935 -0.847 0.119 RESID 60 (G): -2.884 ----- 0.466 0.499 ----- -0.469 RESID 61 (Q): -0.045 -0.049 0.505 0.874 -3.311 0.919 RESID 62 (G): 0.151 ----- -0.458 1.203 ----- 0.146 RESID 63 (D): 1.449 -0.296 0.672 1.006 -1.425 ----- RESID 64 (L): -0.481 0.070 -1.623 -1.746 0.797 0.008 RESID 65 (P): ----- -0.383 -0.530 0.545 -0.261 ----- RESID 66 (D): 1.159 -0.197 0.428 0.915 -0.097 ----- RESID 67 (S): -2.833 -0.087 0.775 0.031 0.726 0.210 RESID 68 (I): 2.267 0.758 -0.821 0.446 4.066 -0.135 RESID 69 (V): 3.465 -0.177 0.037 -0.387 0.502 0.084 RESID 70 (P): ----- 0.017 3.558 0.861 -0.048 ----- RESID 71 (L): 1.933 -0.450 -1.762 101.263 -1.304 0.001 RESID 72 (F): -0.615 -0.570 -1.354 -0.042 0.457 -0.794 RESID 73 (Q): -0.924 -0.360 -0.608 -0.427 0.393 0.498 RESID 74 (G): -0.197 ----- -0.328 0.969 ----- -0.103 RESID 75 (I): 2.043 -0.358 1.478 0.353 0.687 -0.036 RESID 76 (K): 0.179 -0.390 -0.619 0.141 0.322 ----- RESID 77 (D): -0.650 -0.004 1.005 0.176 0.131 ----- RESID 78 (S): 0.000 0.280 -1.351 5.928 -4.129 0.276 RESID 79 (L): 0.075 0.630 -2.476 -2.172 -3.199 -0.421 RESID 80 (G): 2.950 ----- -0.137 -0.300 ----- -0.587 RESID 81 (F): 2.332 0.435 1.667 -0.554 -0.694 0.210 RESID 82 (Q): 4.824 0.150 -1.326 0.374 2.561 1.132 RESID 83 (P): ----- 0.062 1.341 -0.945 0.521 ----- RESID 84 (N): 4.106 0.223 -1.307 -0.938 1.132 0.296 RESID 85 (L): 1.762 -0.383 0.292 0.441 1.074 -0.654 RESID 86 (R): 3.611 0.354 -0.297 -0.377 -0.465 ----- RESID 87 (Y): -1.519 0.670 -1.026 -1.155 3.827 0.699 RESID 88 (G): 3.596 ----- 0.970 -0.695 ----- 0.639 RESID 89 (V): -1.375 0.361 -1.122 -0.831 0.752 -1.029 RESID 90 (I): -1.143 -0.433 -1.851 1.317 1.676 -0.111 RESID 91 (A): 0.737 -0.161 -1.203 -1.298 0.841 0.479 RESID 92 (L): 4.408 -0.456 2.859 3.375 -2.747 -0.310 RESID 93 (G): 2.971 ----- 2.626 0.733 ----- -0.042 RESID 94 (D): 2.214 0.012 -0.619 1.877 -0.522 ----- RESID 95 (S): 6.778 -0.107 0.067 0.287 -1.363 -0.131 RESID 96 (S): 3.177 -0.133 0.490 0.281 -0.447 0.786 RESID 97 (Y): 3.287 -0.284 -0.467 0.156 -2.438 0.479 RESID 98 (V): -2.730 -0.020 0.391 0.505 0.051 -0.342 RESID 99 (N): 0.545 0.364 3.395 -0.325 0.608 -0.213 RESID 100 (F): 4.284 0.732 -0.122 -1.457 0.197 0.326 RESID 101 (C): -3.253 -0.213 -0.345 3.416 -0.211 0.329 RESID 102 (N): -2.933 -0.242 0.319 1.662 0.679 -0.974 RESID 103 (G): 3.180 ----- -0.192 0.602 ----- 1.406 RESID 104 (G): -1.820 ----- -0.970 1.664 ----- -0.707 RESID 105 (K): -2.078 -0.115 0.449 0.938 -0.228 ----- RESID 106 (Q): 1.939 0.090 1.211 0.285 0.668 0.803 RESID 107 (F): 5.181 -0.197 1.943 2.145 0.673 -0.088 RESID 108 (D): -2.191 -0.229 -0.537 1.499 2.639 ----- RESID 109 (A): -4.233 0.062 1.384 -0.315 -0.468 -0.028 RESID 110 (L): 3.079 0.288 0.513 0.562 0.077 -0.092 RESID 111 (L): 2.886 -0.466 0.803 1.916 -3.163 0.361 RESID 112 (Q): -0.683 -0.075 1.989 1.146 1.196 0.002 RESID 113 (E): 3.313 -0.012 0.744 1.251 0.099 ----- RESID 114 (Q): 0.623 -0.163 -0.222 1.332 -3.669 0.042 RESID 115 (S): -3.168 0.192 -1.551 1.580 -0.767 -0.191 RESID 116 (A): -2.120 0.473 -0.538 -1.025 1.629 0.053 RESID 117 (Q): -0.151 -0.016 -1.093 0.132 0.024 -0.253 RESID 118 (R): 3.055 -0.452 0.501 -0.819 0.102 ----- RESID 119 (V): 6.823 -0.138 2.198 0.575 2.645 0.901 RESID 120 (G): 10.212 ----- 0.304 -0.915 ----- 1.540 RESID 121 (E): -0.170 -0.080 1.296 -0.474 -0.689 ----- RESID 122 (M): -0.035 -0.347 0.149 0.780 0.575 0.301 RESID 123 (L): 3.861 -0.238 -0.960 0.675 -1.943 -0.718 RESID 124 (L): 1.622 0.409 0.109 0.874 -0.525 -0.018 RESID 125 (I): 1.016 0.046 -1.087 0.058 -0.053 0.471 RESID 126 (D): -0.030 -0.174 0.995 -0.983 -0.650 ----- RESID 127 (A): 0.996 -0.184 0.495 0.616 0.082 1.626 RESID 128 (S): -0.383 -0.241 0.000 1.650 -0.202 0.094 RESID 129 (E): 0.252 0.075 0.181 -0.118 0.651 ----- RESID 130 (N): -1.284 0.133 -2.149 0.629 -0.480 0.278 RESID 131 (P): ----- 0.050 0.047 0.485 0.014 ----- RESID 132 (E): 0.460 0.382 -0.010 -0.825 -0.335 ----- RESID 133 (P): ----- -0.073 -0.678 -0.243 0.087 ----- RESID 134 (E): 5.817 1.245 -0.382 -1.908 -1.849 ----- RESID 135 (T): 3.781 -0.074 0.470 0.460 0.424 -0.022 RESID 136 (E): -1.121 -0.016 2.476 0.001 1.429 ----- RESID 137 (S): 3.596 -0.683 -0.204 2.814 -4.130 0.746 RESID 138 (N): 1.546 -0.085 0.530 0.012 -2.013 -0.335 RESID 139 (P): ----- 0.071 1.647 0.316 -0.848 ----- RESID 140 (W): -0.808 -0.081 1.443 1.288 1.508 -0.807 RESID 141 (V): 5.656 0.091 -1.150 -0.132 0.256 1.089 RESID 142 (E): 2.024 -0.267 0.509 -0.011 0.025 ----- RESID 143 (Q): -4.920 0.214 0.510 0.172 -0.602 ----- RESID 144 (W): 5.277 -0.642 -0.611 2.156 -0.120 0.563 RESID 145 (G): 24.624 ----- 2.094 -0.326 ----- 0.123 RESID 146 (T): -3.285 0.187 -0.440 -0.974 1.022 -0.049 RESID 147 (L): -0.530 -0.183 -0.192 -1.045 -0.675 -0.075 RESID 148 (L): -0.019 -0.171 -0.867 -1.961 -1.577 -0.667 DATA CS_STAT_INFO N RMS: 3.940 ppm Count: 138 Average Difference: -1.321 +/- 3.726 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 161 Average Difference: 0.007 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 1.165 ppm Count: 147 Average Difference: -0.028 +/- 1.169 ppm DATA CS_STAT_INFO CA RMS: 8.446 ppm Count: 147 Average Difference: -0.913 +/- 8.425 ppm DATA CS_STAT_INFO CB RMS: 1.379 ppm Count: 133 Average Difference: 0.043 +/- 1.384 ppm DATA CS_STAT_INFO HN RMS: 0.756 ppm Count: 109 Average Difference: -0.080 +/- 0.755 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.257 4.257 5.000 -0.743 RESID 2 (A): C 173.331 173.331 175.089 -1.758 RESID 2 (A): CA 51.641 51.641 50.644 0.997 RESID 2 (A): CB 20.315 20.315 22.333 -2.018 RESID 3 (E): N 122.603 122.603 118.288 4.315 RESID 3 (E): HA 5.295 5.295 5.408 -0.113 RESID 3 (E): C 174.634 174.634 175.215 -0.581 RESID 3 (E): CA 55.952 55.952 55.469 0.483 RESID 3 (E): CB 31.825 31.825 32.389 -0.564 RESID 4 (I): N 121.108 121.108 122.279 -1.171 RESID 4 (I): HA 5.092 5.092 4.764 0.328 RESID 4 (I): C 175.485 175.485 174.575 0.910 RESID 4 (I): CA 59.930 59.930 59.454 0.476 RESID 4 (I): CB 43.739 43.739 41.307 2.432 RESID 4 (I): H 8.850 8.850 8.980 -0.130 RESID 5 (G): N 120.022 120.022 112.445 7.577 RESID 5 (G): C 171.252 171.252 172.357 -1.105 RESID 5 (G): CA 43.910 43.910 43.250 0.660 RESID 5 (G): H 8.366 8.366 7.628 0.738 RESID 6 (I): N 127.376 127.376 125.281 2.095 RESID 6 (I): HA 5.249 5.249 4.591 0.658 RESID 6 (I): C 173.960 173.960 174.354 -0.394 RESID 6 (I): CA 60.061 60.061 59.887 0.174 RESID 6 (I): CB 38.103 38.103 37.909 0.194 RESID 6 (I): H 9.039 9.039 8.328 0.711 RESID 7 (F): N 127.723 127.723 126.581 1.142 RESID 7 (F): HA 4.728 4.728 4.856 -0.128 RESID 7 (F): C 174.461 174.461 174.502 -0.041 RESID 7 (F): CA 58.422 58.422 58.088 0.334 RESID 7 (F): CB 42.067 42.067 40.143 1.924 RESID 7 (F): H 8.921 8.921 8.582 0.339 RESID 8 (V): N 122.014 122.014 120.182 1.832 RESID 8 (V): HA 4.867 4.867 5.063 -0.196 RESID 8 (V): C 175.511 175.511 175.946 -0.435 RESID 8 (V): CA 62.310 62.310 60.951 1.359 RESID 8 (V): CB 34.160 34.160 36.053 -1.893 RESID 8 (V): H 7.255 7.255 8.477 -1.222 RESID 9 (G): N 117.003 117.003 114.189 2.814 RESID 9 (G): C 171.067 171.067 172.711 -1.644 RESID 9 (G): CA 44.730 44.730 44.287 0.443 RESID 9 (G): H 9.405 9.405 8.721 0.684 RESID 10 (T): N 117.936 117.936 120.421 -2.485 RESID 10 (T): HA 5.116 5.116 4.957 0.159 RESID 10 (T): C 171.636 171.636 174.381 -2.745 RESID 10 (T): CA 59.660 59.660 60.380 -0.721 RESID 10 (T): CB 71.876 71.876 71.214 0.662 RESID 10 (T): H 7.467 7.467 8.767 -1.300 RESID 11 (M): N 130.850 130.850 125.400 5.450 RESID 11 (M): HA 4.596 4.596 4.441 0.155 RESID 11 (M): C 177.484 177.484 176.356 1.128 RESID 11 (M): CA 55.740 55.740 56.367 -0.627 RESID 11 (M): CB 32.470 32.470 32.871 -0.401 RESID 11 (M): H 11.078 11.078 9.240 1.838 RESID 12 (Y): N 119.681 119.681 115.371 4.310 RESID 12 (Y): HA 4.936 4.936 4.655 0.281 RESID 12 (Y): C 176.883 176.883 176.586 0.297 RESID 12 (Y): CA 56.400 56.400 58.258 -1.858 RESID 12 (Y): CB 38.390 38.390 40.307 -1.917 RESID 12 (Y): H 8.626 8.626 7.740 0.886 RESID 13 (G): N 110.685 110.685 107.771 2.914 RESID 13 (G): C 176.800 176.800 175.167 1.633 RESID 13 (G): CA 46.048 46.048 45.267 0.782 RESID 13 (G): H 8.392 8.392 8.438 -0.046 RESID 14 (N): N 130.657 130.657 120.812 9.845 RESID 14 (N): HA 4.432 4.432 4.492 -0.060 RESID 14 (N): C 178.769 178.769 177.333 1.436 RESID 14 (N): CA 58.504 58.504 55.975 2.529 RESID 14 (N): CB 38.367 38.367 38.165 0.202 RESID 14 (N): H 11.051 11.051 8.693 2.358 RESID 15 (S): N 119.853 119.853 114.989 4.864 RESID 15 (S): HA 3.833 3.833 4.283 -0.450 RESID 15 (S): C 175.973 175.973 176.013 -0.040 RESID 15 (S): CA 62.590 62.590 60.424 2.166 RESID 15 (S): CB 63.883 63.883 63.228 0.655 RESID 15 (S): H 11.191 11.191 7.859 3.332 RESID 16 (L): N 119.295 119.295 124.188 -4.893 RESID 16 (L): HA 4.018 4.018 4.094 -0.076 RESID 16 (L): C 176.898 176.898 178.155 -1.257 RESID 16 (L): CA 57.352 57.352 57.406 -0.054 RESID 16 (L): CB 41.722 41.722 41.743 -0.021 RESID 16 (L): H 6.422 6.422 7.570 -1.148 RESID 17 (L): N 122.509 122.509 120.099 2.410 RESID 17 (L): HA 4.232 4.232 4.075 0.157 RESID 17 (L): C 179.688 179.688 178.559 1.129 RESID 17 (L): CA 58.723 58.723 58.211 0.512 RESID 17 (L): CB 40.829 40.829 41.193 -0.364 RESID 17 (L): H 7.549 7.549 8.289 -0.740 RESID 18 (V): N 118.755 118.755 118.134 0.621 RESID 18 (V): HA 3.289 3.289 3.673 -0.384 RESID 18 (V): C 178.607 178.607 177.780 0.827 RESID 18 (V): CA 67.060 67.060 66.028 1.032 RESID 18 (V): CB 31.220 31.220 31.056 0.164 RESID 18 (V): H 7.888 7.888 7.446 0.442 RESID 19 (A): N 123.221 123.221 122.928 0.293 RESID 19 (A): HA 3.788 3.788 3.898 -0.110 RESID 19 (A): C 178.395 178.395 179.415 -1.020 RESID 19 (A): CA 55.590 55.590 55.471 0.119 RESID 19 (A): CB 20.480 20.480 18.150 2.330 RESID 19 (A): H 8.225 8.225 7.909 0.316 RESID 20 (E): N 119.581 119.581 119.054 0.527 RESID 20 (E): HA 4.033 4.033 3.878 0.155 RESID 20 (E): C 181.070 181.070 179.209 1.861 RESID 20 (E): CA 59.740 59.740 59.642 0.097 RESID 20 (E): CB 29.030 29.030 29.429 -0.399 RESID 21 (E): N 122.380 122.380 119.389 2.991 RESID 21 (E): HA 4.032 4.032 4.032 0.000 RESID 21 (E): C 179.510 179.510 178.916 0.594 RESID 21 (E): CA 59.445 59.445 59.349 0.096 RESID 21 (E): CB 29.231 29.231 29.355 -0.124 RESID 22 (A): N 122.395 122.395 122.368 0.027 RESID 22 (A): HA 4.059 4.059 3.981 0.078 RESID 22 (A): C 178.942 178.942 179.262 -0.320 RESID 22 (A): CA 54.750 54.750 55.594 -0.844 RESID 22 (A): CB 18.000 18.000 18.087 -0.087 RESID 22 (A): H 8.434 8.434 8.452 -0.018 RESID 23 (E): N 120.013 120.013 119.025 0.988 RESID 23 (E): HA 3.426 3.426 3.906 -0.480 RESID 23 (E): C 178.413 178.413 178.752 -0.339 RESID 23 (E): CA 60.410 60.410 59.514 0.896 RESID 23 (E): CB 28.910 28.910 29.605 -0.695 RESID 24 (A): N 122.821 122.821 122.518 0.303 RESID 24 (A): HA 4.058 4.058 4.061 -0.003 RESID 24 (A): C 181.090 181.090 179.868 1.222 RESID 24 (A): CA 55.550 55.550 55.225 0.325 RESID 24 (A): CB 18.070 18.070 18.268 -0.198 RESID 24 (A): H 7.451 7.451 7.988 -0.537 RESID 25 (I): N 121.721 121.721 119.228 2.493 RESID 25 (I): HA 3.684 3.684 3.627 0.057 RESID 25 (I): C 178.484 178.484 178.252 0.232 RESID 25 (I): CA 65.173 65.173 66.036 -0.863 RESID 25 (I): CB 39.134 39.134 38.046 1.088 RESID 25 (I): H 7.683 7.683 8.333 -0.650 RESID 26 (L): N 120.008 120.008 120.301 -0.293 RESID 26 (L): HA 4.175 4.175 4.194 -0.019 RESID 26 (L): C 179.957 179.957 179.457 0.500 RESID 26 (L): CA 58.030 58.030 57.738 0.292 RESID 26 (L): CB 41.210 41.210 42.012 -0.802 RESID 26 (L): H 8.626 8.626 8.244 0.382 RESID 27 (T): N 118.391 118.391 115.600 2.791 RESID 27 (T): HA 4.545 4.545 4.105 0.440 RESID 27 (T): C 179.074 179.074 176.572 2.502 RESID 27 (T): CA 65.946 65.946 66.537 -0.591 RESID 27 (T): CB 68.620 68.620 68.904 -0.284 RESID 27 (T): H 8.782 8.782 8.159 0.623 RESID 28 (A): N 126.965 126.965 122.327 4.638 RESID 28 (A): HA 4.212 4.212 4.114 0.098 RESID 28 (A): C 179.423 179.423 179.319 0.104 RESID 28 (A): CA 54.860 54.860 54.253 0.607 RESID 28 (A): CB 17.650 17.650 18.305 -0.655 RESID 28 (A): H 7.787 7.787 7.946 -0.159 RESID 29 (Q): N 116.223 116.223 116.568 -0.345 RESID 29 (Q): HA 4.132 4.132 4.091 0.041 RESID 29 (Q): C 176.526 176.526 176.979 -0.453 RESID 29 (Q): CA 56.660 56.660 56.944 -0.284 RESID 29 (Q): CB 29.336 29.336 29.407 -0.071 RESID 29 (Q): H 7.359 7.359 8.054 -0.695 RESID 30 (G): N 106.607 106.607 104.533 2.074 RESID 30 (G): C 174.813 174.813 174.452 0.361 RESID 30 (G): CA 44.470 44.470 44.614 -0.144 RESID 30 (G): H 7.900 7.900 7.682 0.218 RESID 31 (H): N 120.071 120.071 121.404 -1.333 RESID 31 (H): HA 4.835 4.835 4.558 0.277 RESID 31 (H): C 174.690 174.690 174.319 0.371 RESID 31 (H): CA 55.940 55.940 56.410 -0.470 RESID 31 (H): CB 32.220 32.220 30.331 1.889 RESID 31 (H): H 7.556 7.556 7.798 -0.242 RESID 32 (K): N 122.416 122.416 122.725 -0.309 RESID 32 (K): HA 4.729 4.729 4.309 0.420 RESID 32 (K): C 174.518 174.518 174.901 -0.383 RESID 32 (K): CA 54.906 54.906 56.904 -1.998 RESID 32 (K): CB 32.927 32.927 33.480 -0.553 RESID 33 (A): N 130.747 130.747 127.385 3.362 RESID 33 (A): HA 5.841 5.841 5.563 0.278 RESID 33 (A): C 175.582 175.582 176.170 -0.588 RESID 33 (A): CA 50.024 50.024 50.602 -0.578 RESID 33 (A): CB 22.439 22.439 22.769 -0.330 RESID 33 (A): H 8.813 8.813 8.387 0.426 RESID 34 (T): N 117.711 117.711 116.321 1.390 RESID 34 (T): HA 4.360 4.360 4.557 -0.197 RESID 34 (T): C 171.283 171.283 172.526 -1.243 RESID 34 (T): CA 61.832 61.832 61.930 -0.098 RESID 34 (T): CB 71.968 71.968 70.934 1.034 RESID 34 (T): H 7.793 7.793 8.275 -0.482 RESID 35 (V): N 127.185 127.185 127.558 -0.373 RESID 35 (V): HA 4.159 4.159 4.498 -0.339 RESID 35 (V): C 174.646 174.646 174.289 0.357 RESID 35 (V): CA 62.061 62.061 60.950 1.111 RESID 35 (V): CB 32.673 32.673 33.307 -0.634 RESID 35 (V): H 8.468 8.468 8.783 -0.315 RESID 36 (F): N 128.203 128.203 125.840 2.363 RESID 36 (F): HA 4.551 4.551 4.764 -0.213 RESID 36 (F): C 174.274 174.274 174.175 0.099 RESID 36 (F): CA 57.868 57.868 56.883 0.985 RESID 36 (F): CB 40.423 40.423 42.340 -1.917 RESID 36 (F): H 9.135 9.135 7.846 1.289 RESID 37 (E): N 124.111 124.111 118.544 5.567 RESID 37 (E): HA 4.450 4.450 4.471 -0.021 RESID 37 (E): C 176.015 176.015 175.353 0.662 RESID 37 (E): CA 55.617 55.617 56.927 -1.310 RESID 37 (E): CB 31.744 31.744 31.801 -0.057 RESID 38 (D): N 121.124 121.124 118.377 2.747 RESID 38 (D): HA 4.897 4.897 5.221 -0.324 RESID 38 (D): C 174.013 174.013 174.040 -0.027 RESID 38 (D): CA 54.494 54.494 51.653 2.841 RESID 38 (D): CB 40.735 40.735 40.352 0.383 RESID 39 (P): HA 4.646 4.646 4.577 0.069 RESID 39 (P): C 176.323 176.323 176.183 0.140 RESID 39 (P): CA 63.233 63.233 63.265 -0.032 RESID 39 (P): CB 34.473 34.473 33.258 1.215 RESID 40 (E): N 119.725 119.725 117.993 1.732 RESID 40 (E): HA 4.719 4.719 4.712 0.007 RESID 40 (E): C 177.896 177.896 177.509 0.387 RESID 40 (E): CA 53.830 53.830 54.204 -0.374 RESID 40 (E): CB 33.505 33.505 33.097 0.408 RESID 41 (L): N 124.500 124.500 123.505 0.995 RESID 41 (L): HA 3.899 3.899 3.981 -0.082 RESID 41 (L): C 178.785 178.785 177.913 0.872 RESID 41 (L): CA 58.544 58.544 58.615 -0.072 RESID 41 (L): CB 41.674 41.674 42.151 -0.477 RESID 41 (L): H 9.202 9.202 8.907 0.295 RESID 42 (S): N 111.207 111.207 112.788 -1.581 RESID 42 (S): HA 4.013 4.013 4.142 -0.129 RESID 42 (S): C 176.393 176.393 175.178 1.215 RESID 42 (S): CA 61.564 61.564 60.874 0.690 RESID 42 (S): CB 60.532 60.532 62.656 -2.124 RESID 42 (S): H 8.412 8.412 8.357 0.055 RESID 43 (D): N 120.569 120.569 119.771 0.798 RESID 43 (D): HA 4.460 4.460 4.810 -0.350 RESID 43 (D): C 176.219 176.219 176.348 -0.129 RESID 43 (D): CA 56.920 56.920 55.385 1.535 RESID 43 (D): CB 42.830 42.830 40.875 1.955 RESID 44 (W): N 119.197 119.197 121.866 -2.669 RESID 44 (W): HA 4.215 4.215 4.564 -0.349 RESID 44 (W): C 177.212 177.212 178.228 -1.016 RESID 44 (W): CA 59.458 59.458 58.950 0.508 RESID 44 (W): CB 30.394 30.394 30.489 -0.095 RESID 44 (W): H 7.441 7.441 7.404 0.037 RESID 45 (L): N 115.001 115.001 121.680 -6.679 RESID 45 (L): HA 4.175 4.175 4.147 0.028 RESID 45 (L): C 176.359 176.359 176.008 0.351 RESID 45 (L): CA 59.501 59.501 59.644 -0.143 RESID 45 (L): CB 39.363 39.363 38.926 0.437 RESID 45 (L): H 7.590 7.590 8.755 -1.165 RESID 46 (P): HA 4.373 4.373 4.168 0.205 RESID 46 (P): C 176.821 176.821 177.042 -0.221 RESID 46 (P): CA 65.173 65.173 65.121 0.051 RESID 46 (P): CB 31.628 31.628 30.885 0.743 RESID 47 (Y): N 114.318 114.318 113.542 0.776 RESID 47 (Y): HA 4.147 4.147 4.690 -0.543 RESID 47 (Y): C 175.807 175.807 176.865 -1.058 RESID 47 (Y): CA 59.193 59.193 57.401 1.792 RESID 47 (Y): CB 38.091 38.091 38.895 -0.804 RESID 47 (Y): H 8.276 8.276 8.162 0.114 RESID 48 (Q): N 117.482 117.482 121.271 -3.789 RESID 48 (Q): HA 3.875 3.875 4.009 -0.134 RESID 48 (Q): C 174.396 174.396 176.070 -1.674 RESID 48 (Q): CA 60.000 60.000 58.730 1.270 RESID 48 (Q): CB 30.961 30.961 28.585 2.376 RESID 48 (Q): H 7.313 7.313 7.479 -0.166 RESID 49 (D): N 115.298 115.298 115.885 -0.587 RESID 49 (D): HA 4.703 4.703 4.909 -0.206 RESID 49 (D): C 176.365 176.365 175.681 0.684 RESID 49 (D): CA 51.804 51.804 53.561 -1.757 RESID 49 (D): CB 40.204 40.204 40.692 -0.488 RESID 50 (K): N 124.506 124.506 118.424 6.082 RESID 50 (K): HA 4.593 4.593 4.535 0.058 RESID 50 (K): C 173.073 173.073 175.348 -2.275 RESID 50 (K): CA 54.603 54.603 54.789 -0.186 RESID 50 (K): CB 33.504 33.504 35.640 -2.136 RESID 51 (Y): N 119.088 119.088 117.777 1.311 RESID 51 (Y): HA 6.079 6.079 5.388 0.691 RESID 51 (Y): C 175.893 175.893 177.039 -1.146 RESID 51 (Y): CA 56.407 56.407 58.914 -2.507 RESID 51 (Y): CB 42.658 42.658 39.414 3.244 RESID 51 (Y): H 7.772 7.772 8.429 -0.657 RESID 52 (V): N 112.744 112.744 113.295 -0.551 RESID 52 (V): HA 5.485 5.485 5.176 0.309 RESID 52 (V): C 173.932 173.932 173.810 0.122 RESID 52 (V): CA 58.843 58.843 59.749 -0.906 RESID 52 (V): CB 36.318 36.318 36.180 0.138 RESID 52 (V): H 8.636 8.636 8.843 -0.207 RESID 53 (L): N 124.951 124.951 120.125 4.826 RESID 53 (L): HA 4.902 4.902 5.561 -0.659 RESID 53 (L): C 175.011 175.011 174.077 0.934 RESID 53 (L): CA 52.768 52.768 54.520 -1.752 RESID 53 (L): CB 45.254 45.254 46.613 -1.359 RESID 53 (L): H 9.163 9.163 8.915 0.248 RESID 54 (V): N 128.590 128.590 121.416 7.174 RESID 54 (V): HA 4.427 4.427 4.890 -0.463 RESID 54 (V): C 173.920 173.920 174.459 -0.539 RESID 54 (V): CA 62.000 62.000 60.997 1.003 RESID 54 (V): CB 32.659 32.659 34.942 -2.283 RESID 54 (V): H 8.635 8.635 8.533 0.102 RESID 55 (V): N 128.366 128.366 127.364 1.002 RESID 55 (V): HA 5.130 5.130 5.000 0.130 RESID 55 (V): C 174.780 174.780 175.002 -0.222 RESID 55 (V): CA 59.759 59.759 61.323 -1.564 RESID 55 (V): CB 32.870 32.870 33.488 -0.618 RESID 55 (V): H 8.592 8.592 9.147 -0.555 RESID 56 (T): N 117.480 117.480 123.349 -5.869 RESID 56 (T): HA 6.170 6.170 5.234 0.936 RESID 56 (T): C 172.940 172.940 173.617 -0.677 RESID 56 (T): CA 58.470 58.470 60.886 -2.417 RESID 56 (T): CB 70.116 70.116 72.303 -2.187 RESID 56 (T): H 8.400 8.400 8.709 -0.309 RESID 57 (S): N 127.922 127.922 118.787 9.135 RESID 57 (S): HA 5.474 5.474 5.074 0.400 RESID 57 (S): C 173.902 173.902 173.651 0.251 RESID 57 (S): CA 56.692 56.692 56.881 -0.189 RESID 57 (S): CB 64.142 64.142 65.119 -0.977 RESID 57 (S): H 8.061 8.061 8.787 -0.726 RESID 58 (T): N 108.858 108.858 115.206 -6.348 RESID 58 (T): HA 4.441 4.441 5.175 -0.734 RESID 58 (T): C 172.910 172.910 173.741 -0.831 RESID 58 (T): CA 62.079 62.079 61.170 0.909 RESID 58 (T): CB 72.387 72.387 71.422 0.965 RESID 58 (T): H 6.312 6.312 8.196 -1.884 RESID 59 (T): N 122.985 122.985 118.029 4.956 RESID 59 (T): HA 3.349 3.349 4.475 -1.126 RESID 59 (T): C 172.660 172.660 173.915 -1.255 RESID 59 (T): CA 58.528 58.528 60.764 -2.236 RESID 59 (T): CB 69.981 69.981 70.536 -0.555 RESID 59 (T): H 8.799 8.799 8.928 -0.129 RESID 60 (G): N 107.060 107.060 110.261 -3.201 RESID 60 (G): C 175.153 175.153 174.650 0.503 RESID 60 (G): CA 47.536 47.536 46.420 1.116 RESID 60 (G): H 8.141 8.141 8.625 -0.484 RESID 61 (Q): N 121.782 121.782 116.466 5.316 RESID 61 (Q): HA 4.443 4.443 3.994 0.449 RESID 61 (Q): C 175.766 175.766 176.098 -0.332 RESID 61 (Q): CA 55.634 55.634 56.122 -0.488 RESID 61 (Q): CB 27.455 27.455 28.009 -0.554 RESID 61 (Q): H 8.979 8.979 8.238 0.741 RESID 62 (G): N 107.952 107.952 105.698 2.254 RESID 62 (G): C 173.048 173.048 173.198 -0.150 RESID 62 (G): CA 46.231 46.231 44.655 1.576 RESID 62 (G): H 8.212 8.212 8.251 -0.039 RESID 63 (D): N 120.902 120.902 119.296 1.606 RESID 63 (D): HA 4.626 4.626 5.320 -0.694 RESID 63 (D): C 175.914 175.914 174.916 0.998 RESID 63 (D): CA 53.562 53.562 52.832 0.730 RESID 63 (D): CB 43.298 43.298 44.530 -1.232 RESID 64 (L): N 120.919 120.919 117.961 2.958 RESID 64 (L): HA 4.270 4.270 4.886 -0.616 RESID 64 (L): C 173.858 173.858 174.833 -0.975 RESID 64 (L): CA 52.798 52.798 52.181 0.617 RESID 64 (L): CB 42.116 42.116 40.327 1.789 RESID 64 (L): H 8.228 8.228 7.728 0.500 RESID 65 (P): HA 4.101 4.101 4.328 -0.227 RESID 65 (P): C 176.766 176.766 177.485 -0.719 RESID 65 (P): CA 62.595 62.595 63.058 -0.463 RESID 65 (P): CB 32.509 32.509 32.376 0.133 RESID 66 (D): N 122.708 122.708 122.790 -0.082 RESID 66 (D): HA 4.163 4.163 4.397 -0.234 RESID 66 (D): C 178.411 178.411 176.908 1.503 RESID 66 (D): CA 57.800 57.800 56.722 1.078 RESID 66 (D): CB 40.476 40.476 40.290 0.186 RESID 67 (S): N 112.123 112.123 113.296 -1.173 RESID 67 (S): HA 4.295 4.295 4.299 -0.004 RESID 67 (S): C 175.629 175.629 175.356 0.273 RESID 67 (S): CA 60.793 60.793 60.387 0.406 RESID 67 (S): CB 64.140 64.140 63.639 0.501 RESID 67 (S): H 8.516 8.516 8.301 0.215 RESID 68 (I): N 121.520 121.520 120.997 0.523 RESID 68 (I): HA 5.116 5.116 4.513 0.603 RESID 68 (I): C 174.838 174.838 175.815 -0.977 RESID 68 (I): CA 60.748 60.748 60.690 0.058 RESID 68 (I): CB 43.018 43.018 39.164 3.854 RESID 68 (I): H 7.964 7.964 7.911 0.053 RESID 69 (V): N 126.643 126.643 123.594 3.049 RESID 69 (V): HA 3.690 3.690 3.779 -0.089 RESID 69 (V): C 174.622 174.622 175.057 -0.435 RESID 69 (V): CA 68.856 68.856 69.231 -0.375 RESID 69 (V): CB 29.982 29.982 29.340 0.642 RESID 69 (V): H 7.385 7.385 7.802 -0.417 RESID 70 (P): HA 4.278 4.278 4.421 -0.143 RESID 70 (P): C 180.963 180.963 177.837 3.126 RESID 70 (P): CA 66.590 66.590 65.102 1.488 RESID 70 (P): CB 30.902 30.902 31.198 -0.296 RESID 71 (L): N 119.953 119.953 120.394 -0.441 RESID 71 (L): HA 3.817 3.817 4.199 -0.382 RESID 71 (L): C 176.465 176.465 177.974 -1.509 RESID 71 (L): CA 158.320 158.320 57.594 100.726 RESID 71 (L): CB 41.354 41.354 42.313 -0.959 RESID 71 (L): H 7.927 7.927 7.741 0.186 RESID 72 (F): N 120.155 120.155 120.386 -0.231 RESID 72 (F): HA 3.179 3.179 3.680 -0.501 RESID 72 (F): C 176.121 176.121 177.056 -0.935 RESID 72 (F): CA 62.036 62.036 61.976 0.060 RESID 72 (F): CB 39.907 39.907 39.253 0.654 RESID 72 (F): H 7.990 7.990 8.592 -0.602 RESID 73 (Q): N 116.352 116.352 117.195 -0.843 RESID 73 (Q): HA 3.539 3.539 3.819 -0.280 RESID 73 (Q): C 177.978 177.978 178.722 -0.744 RESID 73 (Q): CA 58.269 58.269 58.810 -0.541 RESID 73 (Q): CB 28.275 28.275 27.632 0.643 RESID 73 (Q): H 9.016 9.016 8.604 0.412 RESID 74 (G): N 107.774 107.774 108.097 -0.323 RESID 74 (G): C 175.863 175.863 176.156 -0.293 RESID 74 (G): CA 47.371 47.371 46.201 1.170 RESID 74 (G): H 8.024 8.024 7.941 0.083 RESID 75 (I): N 124.254 124.254 122.746 1.508 RESID 75 (I): HA 3.050 3.050 3.354 -0.304 RESID 75 (I): C 178.632 178.632 177.353 1.279 RESID 75 (I): CA 65.480 65.480 64.962 0.518 RESID 75 (I): CB 38.040 38.040 37.267 0.773 RESID 75 (I): H 8.212 8.212 7.676 0.536 RESID 76 (K): N 119.953 119.953 120.133 -0.180 RESID 76 (K): HA 3.304 3.304 3.589 -0.285 RESID 76 (K): C 177.897 177.897 178.234 -0.337 RESID 76 (K): CA 59.880 59.880 59.720 0.160 RESID 76 (K): CB 32.340 32.340 31.974 0.366 RESID 77 (D): N 115.846 115.846 116.084 -0.238 RESID 77 (D): HA 4.485 4.485 4.454 0.031 RESID 77 (D): C 178.849 178.849 177.826 1.023 RESID 77 (D): CA 56.370 56.370 56.198 0.172 RESID 77 (D): CB 41.310 41.310 41.108 0.202 RESID 78 (S): N 113.177 113.177 114.454 -1.277 RESID 78 (S): HA 4.743 4.743 4.436 0.307 RESID 78 (S): C 174.649 174.649 175.456 -0.807 RESID 78 (S): CA 64.730 64.730 60.185 4.545 RESID 78 (S): CB 60.090 60.090 64.047 -3.957 RESID 78 (S): H 8.277 8.277 8.033 0.244 RESID 79 (L): N 121.498 121.498 120.459 1.039 RESID 79 (L): HA 4.834 4.834 4.343 0.491 RESID 79 (L): C 176.270 176.270 178.614 -2.344 RESID 79 (L): CA 54.140 54.140 55.444 -1.304 RESID 79 (L): CB 39.170 39.170 42.797 -3.627 RESID 79 (L): H 7.010 7.010 7.707 -0.697 RESID 80 (G): N 109.713 109.713 107.613 2.100 RESID 80 (G): C 173.710 173.710 173.885 -0.175 RESID 80 (G): CA 46.360 46.360 46.615 -0.255 RESID 80 (G): H 7.500 7.500 8.013 -0.513 RESID 81 (F): N 122.163 122.163 119.987 2.176 RESID 81 (F): HA 5.052 5.052 4.918 0.134 RESID 81 (F): C 174.406 174.406 172.905 1.501 RESID 81 (F): CA 57.290 57.290 57.913 -0.623 RESID 81 (F): CB 40.680 40.680 41.524 -0.844 RESID 81 (F): H 8.005 8.005 7.959 0.046 RESID 82 (Q): N 126.999 126.999 123.879 3.120 RESID 82 (Q): HA 4.886 4.886 4.637 0.249 RESID 82 (Q): C 172.761 172.761 174.087 -1.326 RESID 82 (Q): CA 54.270 54.270 54.313 -0.043 RESID 82 (Q): CB 32.570 32.570 30.012 2.558 RESID 82 (Q): H 9.563 9.563 8.816 0.747 RESID 83 (P): HA 4.374 4.374 4.488 -0.114 RESID 83 (P): C 178.201 178.201 176.927 1.274 RESID 83 (P): CA 63.796 63.796 64.625 -0.829 RESID 83 (P): CB 31.883 31.883 31.525 0.358 RESID 84 (N): N 117.556 117.556 114.968 2.588 RESID 84 (N): HA 4.782 4.782 4.441 0.341 RESID 84 (N): C 173.437 173.437 174.896 -1.459 RESID 84 (N): CA 52.580 52.580 53.627 -1.047 RESID 84 (N): CB 39.390 39.390 37.973 1.417 RESID 84 (N): H 8.535 8.535 8.345 0.190 RESID 85 (L): N 125.064 125.064 121.564 3.500 RESID 85 (L): HA 4.041 4.041 4.518 -0.477 RESID 85 (L): C 175.826 175.826 175.509 0.317 RESID 85 (L): CA 55.888 55.888 55.116 0.772 RESID 85 (L): CB 42.451 42.451 43.096 -0.645 RESID 85 (L): H 7.241 7.241 7.574 -0.333 RESID 86 (R): N 129.319 129.319 123.542 5.777 RESID 86 (R): HA 5.776 5.776 5.588 0.188 RESID 86 (R): C 175.521 175.521 175.563 -0.042 RESID 86 (R): CA 54.547 54.547 54.684 -0.137 RESID 86 (R): CB 32.947 32.947 34.082 -1.135 RESID 87 (Y): N 118.245 118.245 119.039 -0.794 RESID 87 (Y): HA 6.749 6.749 6.178 0.571 RESID 87 (Y): C 172.904 172.904 173.871 -0.967 RESID 87 (Y): CA 55.258 55.258 56.342 -1.084 RESID 87 (Y): CB 44.978 44.978 41.315 3.663 RESID 87 (Y): H 8.870 8.870 8.204 0.666 RESID 88 (G): N 108.645 108.645 104.735 3.910 RESID 88 (G): C 172.706 172.706 171.897 0.809 RESID 88 (G): CA 43.718 43.718 44.543 -0.825 RESID 88 (G): H 8.960 8.960 8.351 0.609 RESID 89 (V): N 118.644 118.644 120.657 -2.013 RESID 89 (V): HA 5.062 5.062 4.862 0.200 RESID 89 (V): C 173.120 173.120 174.179 -1.059 RESID 89 (V): CA 60.900 60.900 60.910 -0.010 RESID 89 (V): CB 36.482 36.482 36.001 0.481 RESID 89 (V): H 7.542 7.542 8.553 -1.011 RESID 90 (I): N 125.753 125.753 125.618 0.135 RESID 90 (I): HA 3.872 3.872 4.383 -0.511 RESID 90 (I): C 172.415 172.415 174.332 -1.917 RESID 90 (I): CA 60.913 60.913 59.416 1.497 RESID 90 (I): CB 39.908 39.908 38.889 1.020 RESID 90 (I): H 8.791 8.791 8.965 -0.174 RESID 91 (A): N 130.575 130.575 130.274 0.301 RESID 91 (A): HA 5.085 5.085 5.263 -0.178 RESID 91 (A): C 174.101 174.101 175.309 -1.208 RESID 91 (A): CA 48.820 48.820 50.145 -1.325 RESID 91 (A): CB 22.050 22.050 21.138 0.912 RESID 91 (A): H 9.323 9.323 8.998 0.325 RESID 92 (L): N 125.621 125.621 121.323 4.298 RESID 92 (L): HA 4.746 4.746 5.156 -0.410 RESID 92 (L): C 178.320 178.320 175.514 2.806 RESID 92 (L): CA 56.910 56.910 53.447 3.463 RESID 92 (L): CB 43.450 43.450 46.206 -2.756 RESID 92 (L): H 8.038 8.038 8.251 -0.213 RESID 93 (G): N 112.841 112.841 108.940 3.901 RESID 93 (G): C 174.247 174.247 171.583 2.664 RESID 93 (G): CA 46.810 46.810 45.937 0.873 RESID 93 (G): H 8.693 8.693 8.132 0.561 RESID 94 (D): N 123.084 123.084 121.251 1.833 RESID 94 (D): HA 5.598 5.598 5.618 -0.020 RESID 94 (D): C 176.405 176.405 177.252 -0.847 RESID 94 (D): CA 54.740 54.740 52.397 2.343 RESID 94 (D): CB 43.760 43.760 43.764 -0.004 RESID 95 (S): N 126.113 126.113 121.674 4.439 RESID 95 (S): HA 3.913 3.913 3.905 0.008 RESID 95 (S): C 175.379 175.379 175.302 0.077 RESID 95 (S): CA 60.450 60.450 60.262 0.188 RESID 95 (S): CB 61.450 61.450 62.394 -0.944 RESID 95 (S): H 9.350 9.350 9.192 0.158 RESID 96 (S): N 120.350 120.350 117.707 2.643 RESID 96 (S): HA 4.095 4.095 4.213 -0.118 RESID 96 (S): C 174.154 174.154 174.481 -0.327 RESID 96 (S): CA 60.532 60.532 60.726 -0.194 RESID 96 (S): CB 62.714 62.714 63.448 -0.734 RESID 96 (S): H 9.232 9.232 8.395 0.837 RESID 97 (Y): N 121.261 121.261 119.964 1.297 RESID 97 (Y): HA 4.317 4.317 4.523 -0.206 RESID 97 (Y): C 175.741 175.741 177.492 -1.751 RESID 97 (Y): CA 57.308 57.308 58.380 -1.072 RESID 97 (Y): CB 38.578 38.578 39.162 -0.584 RESID 97 (Y): H 7.867 7.867 7.719 0.148 RESID 98 (V): N 119.295 119.295 123.149 -3.854 RESID 98 (V): HA 3.880 3.880 3.824 0.056 RESID 98 (V): C 177.551 177.551 176.641 0.910 RESID 98 (V): CA 65.000 65.000 64.815 0.185 RESID 98 (V): CB 31.975 31.975 31.988 -0.013 RESID 98 (V): H 8.287 8.287 8.645 -0.358 RESID 99 (N): N 118.985 118.985 116.621 2.364 RESID 99 (N): HA 5.057 5.057 4.814 0.243 RESID 99 (N): C 177.463 177.463 175.849 1.614 RESID 99 (N): CA 52.526 52.526 53.301 -0.775 RESID 99 (N): CB 37.406 37.406 38.492 -1.086 RESID 99 (N): H 8.312 8.312 8.218 0.094 RESID 100 (F): N 127.036 127.036 120.781 6.255 RESID 100 (F): HA 5.103 5.103 4.202 0.901 RESID 100 (F): C 175.806 175.806 175.606 0.200 RESID 100 (F): CA 57.180 57.180 60.788 -3.608 RESID 100 (F): CB 39.179 39.179 37.652 1.527 RESID 100 (F): H 8.144 8.144 8.262 -0.118 RESID 101 (C): N 120.536 120.536 114.002 6.534 RESID 101 (C): HA 3.505 3.505 4.476 -0.971 RESID 101 (C): C 175.061 175.061 175.861 -0.800 RESID 101 (C): CA 63.460 63.460 55.490 7.970 RESID 101 (C): CB 25.123 25.123 27.018 -1.895 RESID 101 (C): H 9.459 9.459 7.588 1.871 RESID 102 (N): N 115.763 115.763 122.606 -6.843 RESID 102 (N): HA 4.222 4.222 4.326 -0.104 RESID 102 (N): C 177.024 177.024 176.570 0.454 RESID 102 (N): CA 56.919 56.919 56.757 0.162 RESID 102 (N): CB 39.207 39.207 38.140 1.067 RESID 102 (N): H 7.188 7.188 8.767 -1.579 RESID 103 (G): N 109.259 109.259 106.145 3.114 RESID 103 (G): C 174.936 174.936 175.889 -0.953 RESID 103 (G): CA 46.868 46.868 46.914 -0.046 RESID 103 (G): H 9.310 9.310 8.119 1.191 RESID 104 (G): N 107.133 107.133 109.200 -2.067 RESID 104 (G): C 174.918 174.918 176.018 -1.100 RESID 104 (G): CA 47.125 47.125 45.910 1.215 RESID 104 (G): H 6.864 6.864 7.860 -0.996 RESID 105 (K): N 120.477 120.477 123.155 -2.678 RESID 105 (K): HA 3.909 3.909 4.075 -0.166 RESID 105 (K): C 179.483 179.483 179.299 0.184 RESID 105 (K): CA 60.559 60.559 59.455 1.104 RESID 105 (K): CB 32.086 32.086 32.212 -0.126 RESID 106 (Q): N 119.776 119.776 118.060 1.716 RESID 106 (Q): HA 4.176 4.176 4.050 0.126 RESID 106 (Q): C 179.395 179.395 178.226 1.169 RESID 106 (Q): CA 59.116 59.116 59.101 0.015 RESID 106 (Q): CB 29.337 29.337 28.576 0.761 RESID 106 (Q): H 8.516 8.516 8.552 -0.036 RESID 107 (F): N 123.271 123.271 119.790 3.481 RESID 107 (F): HA 4.212 4.212 4.377 -0.165 RESID 107 (F): C 178.316 178.316 177.335 0.981 RESID 107 (F): CA 62.570 62.570 60.783 1.787 RESID 107 (F): CB 39.919 39.919 39.226 0.693 RESID 107 (F): H 7.746 7.746 7.762 -0.016 RESID 108 (D): N 117.940 117.940 120.856 -2.916 RESID 108 (D): HA 4.377 4.377 4.477 -0.100 RESID 108 (D): C 177.416 177.416 178.211 -0.795 RESID 108 (D): CA 58.469 58.469 57.537 0.932 RESID 108 (D): CB 44.090 44.090 41.042 3.048 RESID 109 (A): N 118.985 118.985 122.639 -3.654 RESID 109 (A): HA 4.060 4.060 4.020 0.040 RESID 109 (A): C 180.599 180.599 179.258 1.341 RESID 109 (A): CA 55.118 55.118 55.391 -0.273 RESID 109 (A): CB 18.137 18.137 18.644 -0.507 RESID 109 (A): H 8.290 8.290 8.366 -0.076 RESID 110 (L): N 120.842 120.842 117.976 2.866 RESID 110 (L): HA 4.086 4.086 3.811 0.275 RESID 110 (L): C 177.909 177.909 177.475 0.434 RESID 110 (L): CA 57.797 57.797 57.603 0.194 RESID 110 (L): CB 41.679 41.679 41.596 0.083 RESID 110 (L): H 7.749 7.749 7.897 -0.148 RESID 111 (L): N 117.658 117.658 115.048 2.610 RESID 111 (L): HA 3.713 3.713 4.075 -0.362 RESID 111 (L): C 179.924 179.924 178.991 0.933 RESID 111 (L): CA 58.212 58.212 56.449 1.763 RESID 111 (L): CB 38.962 38.962 41.683 -2.721 RESID 111 (L): H 7.737 7.737 7.138 0.599 RESID 112 (Q): N 119.073 119.073 119.607 -0.534 RESID 112 (Q): HA 4.142 4.142 4.216 -0.074 RESID 112 (Q): C 181.257 181.257 179.389 1.868 RESID 112 (Q): CA 58.985 58.985 57.739 1.246 RESID 112 (Q): CB 29.368 29.368 28.086 1.282 RESID 112 (Q): H 8.462 8.462 8.362 0.100 RESID 113 (E): N 123.470 123.470 119.395 4.075 RESID 113 (E): HA 4.193 4.193 4.148 0.045 RESID 113 (E): C 178.068 178.068 176.927 1.141 RESID 113 (E): CA 59.243 59.243 57.706 1.537 RESID 113 (E): CB 29.288 29.288 29.350 -0.062 RESID 114 (Q): N 117.862 117.862 116.314 1.548 RESID 114 (Q): HA 4.599 4.599 4.852 -0.253 RESID 114 (Q): C 174.545 174.545 174.953 -0.408 RESID 114 (Q): CA 56.487 56.487 54.957 1.530 RESID 114 (Q): CB 25.764 25.764 29.722 -3.958 RESID 114 (Q): H 7.510 7.510 7.488 0.022 RESID 115 (S): N 109.754 109.754 112.557 -2.803 RESID 115 (S): HA 4.193 4.193 4.035 0.158 RESID 115 (S): C 172.384 172.384 174.001 -1.617 RESID 115 (S): CA 60.405 60.405 58.777 1.628 RESID 115 (S): CB 61.365 61.365 62.291 -0.926 RESID 115 (S): H 7.942 7.942 8.078 -0.136 RESID 116 (A): N 121.647 121.647 124.029 -2.382 RESID 116 (A): HA 4.803 4.803 4.383 0.420 RESID 116 (A): C 176.827 176.827 177.198 -0.371 RESID 116 (A): CA 51.772 51.772 52.800 -1.028 RESID 116 (A): CB 21.370 21.370 19.801 1.569 RESID 116 (A): H 7.798 7.798 7.655 0.143 RESID 117 (Q): N 118.679 118.679 118.822 -0.143 RESID 117 (Q): HA 4.611 4.611 4.635 -0.024 RESID 117 (Q): C 173.863 173.863 174.955 -1.092 RESID 117 (Q): CA 54.672 54.672 54.544 0.128 RESID 117 (Q): CB 30.843 30.843 31.331 -0.488 RESID 117 (Q): H 8.591 8.591 8.680 -0.089 RESID 118 (R): N 128.711 128.711 126.252 2.459 RESID 118 (R): HA 3.359 3.359 3.776 -0.417 RESID 118 (R): C 176.859 176.859 176.470 0.389 RESID 118 (R): CA 56.149 56.149 56.831 -0.682 RESID 118 (R): CB 30.320 30.320 30.286 0.034 RESID 119 (V): N 132.609 132.609 127.141 5.468 RESID 119 (V): HA 4.128 4.128 4.234 -0.106 RESID 119 (V): C 176.801 176.801 174.422 2.379 RESID 119 (V): CA 62.278 62.278 62.207 0.071 RESID 119 (V): CB 32.689 32.689 30.844 1.845 RESID 119 (V): H 9.568 9.568 8.759 0.809 RESID 120 (G): N 116.879 116.879 105.851 11.028 RESID 120 (G): C 172.806 172.806 172.675 0.131 RESID 120 (G): CA 44.087 44.087 44.910 -0.823 RESID 120 (G): H 8.771 8.771 7.211 1.560 RESID 121 (E): N 119.353 119.353 120.352 -0.999 RESID 121 (E): HA 4.671 4.671 4.706 -0.035 RESID 121 (E): C 177.354 177.354 176.290 1.064 RESID 121 (E): CA 54.568 54.568 55.273 -0.705 RESID 121 (E): CB 31.658 31.658 31.686 -0.028 RESID 122 (M): N 123.600 123.600 125.069 -1.469 RESID 122 (M): HA 4.469 4.469 4.672 -0.203 RESID 122 (M): C 175.555 175.555 175.374 0.181 RESID 122 (M): CA 56.925 56.925 56.210 0.715 RESID 122 (M): CB 34.256 34.256 33.240 1.016 RESID 122 (M): H 8.917 8.917 8.722 0.195 RESID 123 (L): N 130.351 130.351 127.639 2.712 RESID 123 (L): HA 4.348 4.348 4.483 -0.135 RESID 123 (L): C 173.492 173.492 174.600 -1.108 RESID 123 (L): CA 53.800 53.800 53.684 0.116 RESID 123 (L): CB 41.185 41.185 42.880 -1.695 RESID 123 (L): H 7.667 7.667 8.454 -0.787 RESID 124 (L): N 127.925 127.925 126.421 1.504 RESID 124 (L): HA 5.059 5.059 4.681 0.378 RESID 124 (L): C 176.395 176.395 176.329 0.066 RESID 124 (L): CA 54.190 54.190 53.195 0.995 RESID 124 (L): CB 41.240 41.240 41.790 -0.550 RESID 124 (L): H 8.385 8.385 8.302 0.083 RESID 125 (I): N 125.353 125.353 123.988 1.365 RESID 125 (I): HA 4.168 4.168 4.056 0.112 RESID 125 (I): C 173.620 173.620 174.786 -1.166 RESID 125 (I): CA 61.563 61.563 61.881 -0.318 RESID 125 (I): CB 39.350 39.350 39.155 0.195 RESID 125 (I): H 8.991 8.991 8.387 0.604 RESID 126 (D): N 126.912 126.912 126.925 -0.013 RESID 126 (D): HA 5.057 5.057 5.327 -0.270 RESID 126 (D): C 177.281 177.281 176.446 0.835 RESID 126 (D): CA 51.650 51.650 52.643 -0.993 RESID 126 (D): CB 42.040 42.040 42.099 -0.059 RESID 127 (A): N 131.253 131.253 130.043 1.210 RESID 127 (A): HA 4.319 4.319 4.458 -0.139 RESID 127 (A): C 178.727 178.727 178.212 0.515 RESID 127 (A): CA 54.820 54.820 54.228 0.592 RESID 127 (A): CB 19.130 19.130 18.976 0.154 RESID 127 (A): H 10.021 10.021 8.863 1.158 RESID 128 (S): N 111.765 111.765 111.812 -0.047 RESID 128 (S): HA 4.208 4.208 4.354 -0.146 RESID 128 (S): C 174.873 174.873 174.809 0.064 RESID 128 (S): CA 62.010 62.010 60.201 1.809 RESID 128 (S): CB 63.330 63.330 63.729 -0.399 RESID 128 (S): H 8.402 8.402 8.323 0.079 RESID 129 (E): N 119.983 119.983 120.347 -0.364 RESID 129 (E): HA 4.474 4.474 4.407 0.067 RESID 129 (E): C 176.030 176.030 175.800 0.230 RESID 129 (E): CA 56.407 56.407 56.504 -0.097 RESID 129 (E): CB 32.430 32.430 31.921 0.509 RESID 130 (N): N 116.806 116.806 118.602 -1.796 RESID 130 (N): HA 5.245 5.245 5.118 0.127 RESID 130 (N): C 171.685 171.685 173.585 -1.900 RESID 130 (N): CA 51.020 51.020 50.510 0.510 RESID 130 (N): CB 40.180 40.180 39.930 0.250 RESID 130 (N): H 8.440 8.440 8.302 0.138 RESID 131 (P): HA 4.564 4.564 4.678 -0.114 RESID 131 (P): C 176.382 176.382 176.371 0.011 RESID 131 (P): CA 63.853 63.853 63.604 0.249 RESID 131 (P): CB 32.247 32.247 32.148 0.099 RESID 132 (E): N 120.155 120.155 119.557 0.598 RESID 132 (E): HA 5.107 5.107 4.840 0.267 RESID 132 (E): C 174.629 174.629 174.787 -0.158 RESID 132 (E): CA 53.055 53.055 53.122 -0.067 RESID 132 (E): CB 29.318 29.318 29.386 -0.068 RESID 133 (P): HA 4.000 4.000 4.078 -0.078 RESID 133 (P): C 177.798 177.798 178.300 -0.502 RESID 133 (P): CA 65.684 65.684 65.961 -0.277 RESID 133 (P): CB 31.833 31.833 31.781 0.052 RESID 134 (E): N 123.048 123.048 117.151 5.897 RESID 134 (E): HA 5.300 5.300 3.939 1.361 RESID 134 (E): C 178.429 178.429 178.362 0.067 RESID 134 (E): CA 57.494 57.494 59.761 -2.267 RESID 134 (E): CB 26.760 26.760 29.128 -2.369 RESID 135 (T): N 113.971 113.971 110.704 3.267 RESID 135 (T): HA 4.176 4.176 4.239 -0.063 RESID 135 (T): C 176.490 176.490 175.959 0.531 RESID 135 (T): CA 64.979 64.979 65.307 -0.328 RESID 135 (T): CB 69.064 69.064 68.450 0.615 RESID 135 (T): H 8.025 8.025 8.154 -0.129 RESID 136 (E): N 119.297 119.297 120.534 -1.237 RESID 136 (E): HA 4.600 4.600 4.435 0.165 RESID 136 (E): C 178.528 178.528 176.670 1.858 RESID 136 (E): CA 56.407 56.407 56.636 -0.229 RESID 136 (E): CB 32.221 32.221 30.326 1.895 RESID 137 (S): N 117.339 117.339 112.871 4.468 RESID 137 (S): HA 4.019 4.019 4.599 -0.580 RESID 137 (S): C 175.727 175.727 175.955 -0.228 RESID 137 (S): CA 62.337 62.337 59.451 2.886 RESID 137 (S): CB 61.527 61.527 65.285 -3.759 RESID 137 (S): H 8.905 8.905 7.815 1.090 RESID 138 (N): N 124.278 124.278 122.774 1.504 RESID 138 (N): HA 4.621 4.621 4.631 -0.010 RESID 138 (N): C 175.787 175.787 174.908 0.879 RESID 138 (N): CA 57.690 57.690 57.876 -0.186 RESID 138 (N): CB 34.196 34.196 37.286 -3.090 RESID 138 (N): H 8.481 8.481 8.904 -0.423 RESID 139 (P): HA 4.469 4.469 4.516 -0.047 RESID 139 (P): C 180.133 180.133 178.689 1.444 RESID 139 (P): CA 65.698 65.698 64.845 0.853 RESID 139 (P): CB 30.591 30.591 31.430 -0.839 RESID 140 (W): N 120.294 120.294 121.219 -0.925 RESID 140 (W): HA 4.341 4.341 4.430 -0.089 RESID 140 (W): C 179.336 179.336 177.923 1.413 RESID 140 (W): CA 62.303 62.303 60.999 1.304 RESID 140 (W): CB 30.884 30.884 29.397 1.487 RESID 140 (W): H 7.067 7.067 7.889 -0.822 RESID 141 (V): N 123.735 123.735 118.157 5.578 RESID 141 (V): HA 3.763 3.763 3.651 0.112 RESID 141 (V): C 177.493 177.493 178.533 -1.040 RESID 141 (V): CA 66.720 66.720 66.901 -0.181 RESID 141 (V): CB 31.420 31.420 31.109 0.311 RESID 141 (V): H 9.699 9.699 8.805 0.894 RESID 142 (E): N 120.710 120.710 119.666 1.044 RESID 142 (E): HA 3.752 3.752 3.997 -0.245 RESID 142 (E): C 178.906 178.906 178.732 0.174 RESID 142 (E): CA 59.516 59.516 59.618 -0.103 RESID 142 (E): CB 29.579 29.579 29.511 0.068 RESID 143 (Q): N 115.452 115.452 120.307 -4.855 RESID 143 (Q): HA 4.333 4.333 4.062 0.271 RESID 143 (Q): C 177.691 177.691 177.353 0.338 RESID 143 (Q): CA 59.232 59.232 59.316 -0.084 RESID 143 (Q): CB 28.564 28.564 29.035 -0.471 RESID 144 (W): N 127.610 127.610 122.272 5.338 RESID 144 (W): HA 3.355 3.355 4.054 -0.699 RESID 144 (W): C 178.191 178.191 178.825 -0.634 RESID 144 (W): CA 62.853 62.853 60.619 2.234 RESID 144 (W): CB 28.564 28.564 28.880 -0.316 RESID 144 (W): H 9.263 9.263 8.686 0.577 RESID 145 (G): N 129.700 129.700 105.086 24.614 RESID 145 (G): C 177.335 177.335 175.076 2.259 RESID 145 (G): CA 46.801 46.801 47.009 -0.208 RESID 145 (G): H 8.841 8.841 8.831 0.010 RESID 146 (T): N 111.360 111.360 113.394 -2.034 RESID 146 (T): HA 4.329 4.329 4.113 0.216 RESID 146 (T): C 175.550 175.550 175.534 0.016 RESID 146 (T): CA 63.380 63.380 64.644 -1.264 RESID 146 (T): CB 69.764 69.764 68.654 1.110 RESID 146 (T): H 7.543 7.543 7.657 -0.114 RESID 147 (L): N 121.255 121.255 120.097 1.158 RESID 147 (L): HA 4.070 4.070 4.183 -0.113 RESID 147 (L): C 177.137 177.137 176.482 0.655 RESID 147 (L): CA 54.603 54.603 54.515 0.088 RESID 147 (L): CB 41.165 41.165 42.190 -1.025 RESID 147 (L): H 7.471 7.471 7.275 0.196 RESID 148 (L): N 117.751 117.751 119.728 -1.977 RESID 148 (L): HA 3.726 3.726 3.470 0.256 RESID 148 (L): C 175.594 175.594 177.077 -1.483 RESID 148 (L): CA 53.829 53.829 54.845 -1.016 RESID 148 (L): CB 39.700 39.700 40.961 -1.261 RESID 148 (L): H 6.483 6.483 7.078 -0.595 N HA C CA CB H RESID 3 (E): 4.315 -0.113 -0.581 0.483 -0.564 ----- RESID 4 (I): -1.171 0.328 0.910 0.476 2.432 -0.130 RESID 5 (G): 7.577 ----- -1.105 0.660 ----- 0.738 RESID 6 (I): 2.095 0.658 -0.394 0.174 0.194 0.711 RESID 7 (F): 1.142 -0.128 -0.041 0.334 1.924 0.339 RESID 8 (V): 1.832 -0.196 -0.435 1.359 -1.893 -1.222 RESID 9 (G): 2.814 ----- -1.644 0.443 ----- 0.684 RESID 10 (T): -2.485 0.159 -2.745 -0.721 0.662 -1.300 RESID 11 (M): 5.450 0.155 1.128 -0.627 -0.401 1.838 RESID 12 (Y): 4.310 0.281 0.297 -1.858 -1.917 0.886 RESID 13 (G): 2.914 ----- 1.633 0.782 ----- -0.046 RESID 14 (N): 9.845 -0.060 1.436 2.529 0.202 2.358 RESID 15 (S): 4.864 -0.450 -0.040 2.166 0.655 3.332 RESID 16 (L): -4.893 -0.076 -1.257 -0.054 -0.021 -1.148 RESID 17 (L): 2.410 0.157 1.129 0.512 -0.364 -0.740 RESID 18 (V): 0.621 -0.384 0.827 1.032 0.164 0.442 RESID 19 (A): 0.293 -0.110 -1.020 0.119 2.330 0.316 RESID 20 (E): 0.527 0.155 1.861 0.097 -0.399 ----- RESID 21 (E): 2.991 0.000 0.594 0.096 -0.124 ----- RESID 22 (A): 0.027 0.078 -0.320 -0.844 -0.087 -0.018 RESID 23 (E): 0.988 -0.480 -0.339 0.896 -0.695 ----- RESID 24 (A): 0.303 -0.003 1.222 0.325 -0.198 -0.537 RESID 25 (I): 2.493 0.057 0.232 -0.863 1.088 -0.650 RESID 26 (L): -0.293 -0.019 0.500 0.292 -0.802 0.382 RESID 27 (T): 2.791 0.440 2.502 -0.591 -0.284 0.623 RESID 28 (A): 4.638 0.098 0.104 0.607 -0.655 -0.159 RESID 29 (Q): -0.345 0.041 -0.453 -0.284 -0.071 -0.695 RESID 30 (G): 2.074 ----- 0.361 -0.144 ----- 0.218 RESID 31 (H): -1.333 0.277 0.371 -0.470 1.889 -0.242 RESID 32 (K): -0.309 0.420 -0.383 -1.998 -0.553 ----- RESID 33 (A): 3.362 0.278 -0.588 -0.578 -0.330 0.426 RESID 34 (T): 1.390 -0.197 -1.243 -0.098 1.034 -0.482 RESID 35 (V): -0.373 -0.339 0.357 1.111 -0.634 -0.315 RESID 36 (F): 2.363 -0.213 0.099 0.985 -1.917 1.289 RESID 37 (E): 5.567 -0.021 0.662 -1.310 -0.057 ----- RESID 38 (D): 2.747 -0.324 -0.027 2.841 0.383 ----- RESID 39 (P): ----- 0.069 0.140 -0.032 1.215 ----- RESID 40 (E): 1.732 0.007 0.387 -0.374 0.408 ----- RESID 41 (L): 0.995 -0.082 0.872 -0.072 -0.477 0.295 RESID 42 (S): -1.581 -0.129 1.215 0.690 -2.124 0.055 RESID 43 (D): 0.798 -0.350 -0.129 1.535 1.955 ----- RESID 44 (W): -2.669 -0.349 -1.016 0.508 -0.095 0.037 RESID 45 (L): -6.679 0.028 0.351 -0.143 0.437 -1.165 RESID 46 (P): ----- 0.205 -0.221 0.051 0.743 ----- RESID 47 (Y): 0.776 -0.543 -1.058 1.792 -0.804 0.114 RESID 48 (Q): -3.789 -0.134 -1.674 1.270 2.376 -0.166 RESID 49 (D): -0.587 -0.206 0.684 -1.757 -0.488 ----- RESID 50 (K): 6.082 0.058 -2.275 -0.186 -2.136 ----- RESID 51 (Y): 1.311 0.691 -1.146 -2.507 3.244 -0.657 RESID 52 (V): -0.551 0.309 0.122 -0.906 0.138 -0.207 RESID 53 (L): 4.826 -0.659 0.934 -1.752 -1.359 0.248 RESID 54 (V): 7.174 -0.463 -0.539 1.003 -2.283 0.102 RESID 55 (V): 1.002 0.130 -0.222 -1.564 -0.618 -0.555 RESID 56 (T): -5.869 0.936 -0.677 -2.417 -2.187 -0.309 RESID 57 (S): 9.135 0.400 0.251 -0.189 -0.977 -0.726 RESID 58 (T): -6.348 -0.734 -0.831 0.909 0.965 -1.884 RESID 59 (T): 4.956 -1.126 -1.255 -2.236 -0.555 -0.129 RESID 60 (G): -3.201 ----- 0.503 1.116 ----- -0.484 RESID 61 (Q): 5.316 0.449 -0.332 -0.488 -0.554 0.741 RESID 62 (G): 2.254 ----- -0.150 1.576 ----- -0.039 RESID 63 (D): 1.606 -0.694 0.998 0.730 -1.232 ----- RESID 64 (L): 2.958 -0.616 -0.975 0.617 1.789 0.500 RESID 65 (P): ----- -0.227 -0.719 -0.463 0.133 ----- RESID 66 (D): -0.082 -0.234 1.503 1.078 0.186 ----- RESID 67 (S): -1.173 -0.004 0.273 0.406 0.501 0.215 RESID 68 (I): 0.523 0.603 -0.977 0.058 3.854 0.053 RESID 69 (V): 3.049 -0.089 -0.435 -0.375 0.642 -0.417 RESID 70 (P): ----- -0.143 3.126 1.488 -0.296 ----- RESID 71 (L): -0.441 -0.382 -1.509 100.726 -0.959 0.186 RESID 72 (F): -0.231 -0.501 -0.935 0.060 0.654 -0.602 RESID 73 (Q): -0.843 -0.280 -0.744 -0.541 0.643 0.412 RESID 74 (G): -0.323 ----- -0.293 1.170 ----- 0.083 RESID 75 (I): 1.508 -0.304 1.279 0.518 0.773 0.536 RESID 76 (K): -0.180 -0.285 -0.337 0.160 0.366 ----- RESID 77 (D): -0.238 0.031 1.023 0.172 0.202 ----- RESID 78 (S): -1.277 0.307 -0.807 4.545 -3.957 0.244 RESID 79 (L): 1.039 0.491 -2.344 -1.304 -3.627 -0.697 RESID 80 (G): 2.100 ----- -0.175 -0.255 ----- -0.513 RESID 81 (F): 2.176 0.134 1.501 -0.623 -0.844 0.046 RESID 82 (Q): 3.120 0.249 -1.326 -0.043 2.558 0.747 RESID 83 (P): ----- -0.114 1.274 -0.829 0.358 ----- RESID 84 (N): 2.588 0.341 -1.459 -1.047 1.417 0.190 RESID 85 (L): 3.500 -0.477 0.317 0.772 -0.645 -0.333 RESID 86 (R): 5.777 0.188 -0.042 -0.137 -1.135 ----- RESID 87 (Y): -0.794 0.571 -0.967 -1.084 3.663 0.666 RESID 88 (G): 3.910 ----- 0.809 -0.825 ----- 0.609 RESID 89 (V): -2.013 0.200 -1.059 -0.010 0.481 -1.011 RESID 90 (I): 0.135 -0.511 -1.917 1.497 1.020 -0.174 RESID 91 (A): 0.301 -0.178 -1.208 -1.325 0.912 0.325 RESID 92 (L): 4.298 -0.410 2.806 3.463 -2.756 -0.213 RESID 93 (G): 3.901 ----- 2.664 0.873 ----- 0.561 RESID 94 (D): 1.833 -0.020 -0.847 2.343 -0.004 ----- RESID 95 (S): 4.439 0.008 0.077 0.188 -0.944 0.158 RESID 96 (S): 2.643 -0.118 -0.327 -0.194 -0.734 0.837 RESID 97 (Y): 1.297 -0.206 -1.751 -1.072 -0.584 0.148 RESID 98 (V): -3.854 0.056 0.910 0.185 -0.013 -0.358 RESID 99 (N): 2.364 0.243 1.614 -0.775 -1.086 0.094 RESID 100 (F): 6.255 0.901 0.200 -3.608 1.527 -0.118 RESID 101 (C): 6.534 -0.971 -0.800 7.970 -1.895 1.871 RESID 102 (N): -6.843 -0.104 0.454 0.162 1.067 -1.579 RESID 103 (G): 3.114 ----- -0.953 -0.046 ----- 1.191 RESID 104 (G): -2.067 ----- -1.100 1.215 ----- -0.996 RESID 105 (K): -2.678 -0.166 0.184 1.104 -0.126 ----- RESID 106 (Q): 1.716 0.126 1.169 0.015 0.761 -0.036 RESID 107 (F): 3.481 -0.165 0.981 1.787 0.693 -0.016 RESID 108 (D): -2.916 -0.100 -0.795 0.932 3.048 ----- RESID 109 (A): -3.654 0.040 1.341 -0.273 -0.507 -0.076 RESID 110 (L): 2.866 0.275 0.434 0.194 0.083 -0.148 RESID 111 (L): 2.610 -0.362 0.933 1.763 -2.721 0.599 RESID 112 (Q): -0.534 -0.074 1.868 1.246 1.282 0.100 RESID 113 (E): 4.075 0.045 1.141 1.537 -0.062 ----- RESID 114 (Q): 1.548 -0.253 -0.408 1.530 -3.958 0.022 RESID 115 (S): -2.803 0.158 -1.617 1.628 -0.926 -0.136 RESID 116 (A): -2.382 0.420 -0.371 -1.028 1.569 0.143 RESID 117 (Q): -0.143 -0.024 -1.092 0.128 -0.488 -0.089 RESID 118 (R): 2.459 -0.417 0.389 -0.682 0.034 ----- RESID 119 (V): 5.468 -0.106 2.379 0.071 1.845 0.809 RESID 120 (G): 11.028 ----- 0.131 -0.823 ----- 1.560 RESID 121 (E): -0.999 -0.035 1.064 -0.705 -0.028 ----- RESID 122 (M): -1.469 -0.203 0.181 0.715 1.016 0.195 RESID 123 (L): 2.712 -0.135 -1.108 0.116 -1.695 -0.787 RESID 124 (L): 1.504 0.378 0.066 0.995 -0.550 0.083 RESID 125 (I): 1.365 0.112 -1.166 -0.318 0.195 0.604 RESID 126 (D): -0.013 -0.270 0.835 -0.993 -0.059 ----- RESID 127 (A): 1.210 -0.139 0.515 0.592 0.154 1.158 RESID 128 (S): -0.047 -0.146 0.064 1.809 -0.399 0.079 RESID 129 (E): -0.364 0.067 0.230 -0.097 0.509 ----- RESID 130 (N): -1.796 0.127 -1.900 0.510 0.250 0.138 RESID 131 (P): ----- -0.114 0.011 0.249 0.099 ----- RESID 132 (E): 0.598 0.267 -0.158 -0.067 -0.068 ----- RESID 133 (P): ----- -0.078 -0.502 -0.277 0.052 ----- RESID 134 (E): 5.897 1.361 0.067 -2.267 -2.369 ----- RESID 135 (T): 3.267 -0.063 0.531 -0.328 0.615 -0.129 RESID 136 (E): -1.237 0.165 1.858 -0.229 1.895 ----- RESID 137 (S): 4.468 -0.580 -0.228 2.886 -3.759 1.090 RESID 138 (N): 1.504 -0.010 0.879 -0.186 -3.090 -0.423 RESID 139 (P): ----- -0.047 1.444 0.853 -0.839 ----- RESID 140 (W): -0.925 -0.089 1.413 1.304 1.487 -0.822 RESID 141 (V): 5.578 0.112 -1.040 -0.181 0.311 0.894 RESID 142 (E): 1.044 -0.245 0.174 -0.103 0.068 ----- RESID 143 (Q): -4.855 0.271 0.338 -0.084 -0.471 ----- RESID 144 (W): 5.338 -0.699 -0.634 2.234 -0.316 0.577 RESID 145 (G): 24.614 ----- 2.259 -0.208 ----- 0.010 RESID 146 (T): -2.034 0.216 0.016 -1.264 1.110 -0.114 RESID 147 (L): 1.158 -0.113 0.655 0.088 -1.025 0.196 RESID 148 (L): -1.977 0.256 -1.483 -1.016 -1.261 -0.595 DATA CS_STAT_INFO N RMS: 4.011 ppm Count: 138 Average Difference: -1.463 +/- 3.748 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 161 Average Difference: 0.006 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 1.099 ppm Count: 147 Average Difference: -0.025 +/- 1.103 ppm DATA CS_STAT_INFO CA RMS: 8.417 ppm Count: 147 Average Difference: -0.910 +/- 8.396 ppm DATA CS_STAT_INFO CB RMS: 1.428 ppm Count: 133 Average Difference: 0.074 +/- 1.431 ppm DATA CS_STAT_INFO HN RMS: 0.761 ppm Count: 109 Average Difference: -0.089 +/- 0.760 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.257 4.257 4.865 -0.608 RESID 2 (A): C 173.331 173.331 174.593 -1.262 RESID 2 (A): CA 51.641 51.641 50.837 0.804 RESID 2 (A): CB 20.315 20.315 22.669 -2.354 RESID 3 (E): N 122.603 122.603 119.605 2.998 RESID 3 (E): HA 5.295 5.295 5.475 -0.180 RESID 3 (E): C 174.634 174.634 174.897 -0.263 RESID 3 (E): CA 55.952 55.952 54.947 1.005 RESID 3 (E): CB 31.825 31.825 32.710 -0.885 RESID 4 (I): N 121.108 121.108 124.611 -3.503 RESID 4 (I): HA 5.092 5.092 5.095 -0.003 RESID 4 (I): C 175.485 175.485 175.534 -0.049 RESID 4 (I): CA 59.930 59.930 57.985 1.945 RESID 4 (I): CB 43.739 43.739 40.301 3.438 RESID 4 (I): H 8.850 8.850 8.954 -0.104 RESID 5 (G): N 120.022 120.022 112.308 7.714 RESID 5 (G): C 171.252 171.252 172.157 -0.905 RESID 5 (G): CA 43.910 43.910 43.171 0.739 RESID 5 (G): H 8.366 8.366 7.868 0.498 RESID 6 (I): N 127.376 127.376 125.259 2.117 RESID 6 (I): HA 5.249 5.249 4.691 0.558 RESID 6 (I): C 173.960 173.960 174.425 -0.465 RESID 6 (I): CA 60.061 60.061 59.899 0.162 RESID 6 (I): CB 38.103 38.103 38.268 -0.165 RESID 6 (I): H 9.039 9.039 8.571 0.468 RESID 7 (F): N 127.723 127.723 127.030 0.693 RESID 7 (F): HA 4.728 4.728 5.083 -0.355 RESID 7 (F): C 174.461 174.461 174.784 -0.323 RESID 7 (F): CA 58.422 58.422 57.043 1.379 RESID 7 (F): CB 42.067 42.067 40.715 1.352 RESID 7 (F): H 8.921 8.921 8.960 -0.039 RESID 8 (V): N 122.014 122.014 120.689 1.325 RESID 8 (V): HA 4.867 4.867 5.115 -0.248 RESID 8 (V): C 175.511 175.511 176.035 -0.524 RESID 8 (V): CA 62.310 62.310 60.049 2.261 RESID 8 (V): CB 34.160 34.160 34.676 -0.516 RESID 8 (V): H 7.255 7.255 8.454 -1.199 RESID 9 (G): N 117.003 117.003 114.601 2.402 RESID 9 (G): C 171.067 171.067 172.838 -1.771 RESID 9 (G): CA 44.730 44.730 44.794 -0.064 RESID 9 (G): H 9.405 9.405 8.361 1.044 RESID 10 (T): N 117.936 117.936 119.394 -1.458 RESID 10 (T): HA 5.116 5.116 4.920 0.196 RESID 10 (T): C 171.636 171.636 173.462 -1.826 RESID 10 (T): CA 59.660 59.660 59.656 0.004 RESID 10 (T): CB 71.876 71.876 71.443 0.433 RESID 10 (T): H 7.467 7.467 8.032 -0.565 RESID 11 (M): N 130.850 130.850 123.215 7.635 RESID 11 (M): HA 4.596 4.596 4.554 0.042 RESID 11 (M): C 177.484 177.484 175.344 2.140 RESID 11 (M): CA 55.740 55.740 56.194 -0.454 RESID 11 (M): CB 32.470 32.470 34.071 -1.601 RESID 11 (M): H 11.078 11.078 8.894 2.184 RESID 12 (Y): N 119.681 119.681 116.001 3.680 RESID 12 (Y): HA 4.936 4.936 4.796 0.140 RESID 12 (Y): C 176.883 176.883 176.430 0.453 RESID 12 (Y): CA 56.400 56.400 57.792 -1.392 RESID 12 (Y): CB 38.390 38.390 39.683 -1.293 RESID 12 (Y): H 8.626 8.626 7.908 0.718 RESID 13 (G): N 110.685 110.685 108.475 2.210 RESID 13 (G): C 176.800 176.800 175.439 1.361 RESID 13 (G): CA 46.048 46.048 45.242 0.806 RESID 13 (G): H 8.392 8.392 8.170 0.222 RESID 14 (N): N 130.657 130.657 120.500 10.157 RESID 14 (N): HA 4.432 4.432 4.465 -0.033 RESID 14 (N): C 178.769 178.769 177.368 1.401 RESID 14 (N): CA 58.504 58.504 56.321 2.183 RESID 14 (N): CB 38.367 38.367 38.268 0.099 RESID 14 (N): H 11.051 11.051 8.609 2.442 RESID 15 (S): N 119.853 119.853 114.602 5.251 RESID 15 (S): HA 3.833 3.833 4.240 -0.407 RESID 15 (S): C 175.973 175.973 175.812 0.161 RESID 15 (S): CA 62.590 62.590 60.480 2.110 RESID 15 (S): CB 63.883 63.883 63.192 0.691 RESID 15 (S): H 11.191 11.191 7.737 3.454 RESID 16 (L): N 119.295 119.295 124.507 -5.212 RESID 16 (L): HA 4.018 4.018 4.071 -0.053 RESID 16 (L): C 176.898 176.898 177.952 -1.054 RESID 16 (L): CA 57.352 57.352 57.325 0.027 RESID 16 (L): CB 41.722 41.722 41.735 -0.013 RESID 16 (L): H 6.422 6.422 7.599 -1.177 RESID 17 (L): N 122.509 122.509 119.303 3.206 RESID 17 (L): HA 4.232 4.232 4.056 0.176 RESID 17 (L): C 179.688 179.688 178.559 1.129 RESID 17 (L): CA 58.723 58.723 57.950 0.773 RESID 17 (L): CB 40.829 40.829 41.648 -0.820 RESID 17 (L): H 7.549 7.549 8.010 -0.461 RESID 18 (V): N 118.755 118.755 118.279 0.476 RESID 18 (V): HA 3.289 3.289 3.686 -0.397 RESID 18 (V): C 178.607 178.607 177.659 0.948 RESID 18 (V): CA 67.060 67.060 65.716 1.343 RESID 18 (V): CB 31.220 31.220 31.035 0.185 RESID 18 (V): H 7.888 7.888 7.273 0.615 RESID 19 (A): N 123.221 123.221 122.696 0.525 RESID 19 (A): HA 3.788 3.788 3.951 -0.163 RESID 19 (A): C 178.395 178.395 179.634 -1.239 RESID 19 (A): CA 55.590 55.590 55.490 0.100 RESID 19 (A): CB 20.480 20.480 18.014 2.466 RESID 19 (A): H 8.225 8.225 7.831 0.394 RESID 20 (E): N 119.581 119.581 118.793 0.788 RESID 20 (E): HA 4.033 4.033 3.901 0.132 RESID 20 (E): C 181.070 181.070 179.285 1.785 RESID 20 (E): CA 59.740 59.740 59.681 0.060 RESID 20 (E): CB 29.030 29.030 29.425 -0.395 RESID 21 (E): N 122.380 122.380 119.304 3.076 RESID 21 (E): HA 4.032 4.032 4.054 -0.022 RESID 21 (E): C 179.510 179.510 178.921 0.589 RESID 21 (E): CA 59.445 59.445 59.283 0.162 RESID 21 (E): CB 29.231 29.231 29.398 -0.167 RESID 22 (A): N 122.395 122.395 122.464 -0.069 RESID 22 (A): HA 4.059 4.059 4.013 0.046 RESID 22 (A): C 178.942 178.942 179.277 -0.335 RESID 22 (A): CA 54.750 54.750 55.656 -0.906 RESID 22 (A): CB 18.000 18.000 18.177 -0.177 RESID 22 (A): H 8.434 8.434 8.454 -0.020 RESID 23 (E): N 120.013 120.013 119.052 0.961 RESID 23 (E): HA 3.426 3.426 3.936 -0.510 RESID 23 (E): C 178.413 178.413 178.704 -0.291 RESID 23 (E): CA 60.410 60.410 59.560 0.850 RESID 23 (E): CB 28.910 28.910 29.603 -0.693 RESID 24 (A): N 122.821 122.821 122.446 0.375 RESID 24 (A): HA 4.058 4.058 4.077 -0.019 RESID 24 (A): C 181.090 181.090 179.875 1.215 RESID 24 (A): CA 55.550 55.550 55.193 0.357 RESID 24 (A): CB 18.070 18.070 18.263 -0.193 RESID 24 (A): H 7.451 7.451 7.713 -0.262 RESID 25 (I): N 121.721 121.721 119.379 2.342 RESID 25 (I): HA 3.684 3.684 3.636 0.048 RESID 25 (I): C 178.484 178.484 178.240 0.244 RESID 25 (I): CA 65.173 65.173 66.046 -0.873 RESID 25 (I): CB 39.134 39.134 38.056 1.078 RESID 25 (I): H 7.683 7.683 8.259 -0.576 RESID 26 (L): N 120.008 120.008 120.412 -0.404 RESID 26 (L): HA 4.175 4.175 4.181 -0.006 RESID 26 (L): C 179.957 179.957 179.588 0.369 RESID 26 (L): CA 58.030 58.030 58.053 -0.023 RESID 26 (L): CB 41.210 41.210 41.884 -0.674 RESID 26 (L): H 8.626 8.626 8.416 0.210 RESID 27 (T): N 118.391 118.391 116.373 2.018 RESID 27 (T): HA 4.545 4.545 4.170 0.375 RESID 27 (T): C 179.074 179.074 177.353 1.721 RESID 27 (T): CA 65.946 65.946 66.660 -0.715 RESID 27 (T): CB 68.620 68.620 68.800 -0.180 RESID 27 (T): H 8.782 8.782 8.300 0.482 RESID 28 (A): N 126.965 126.965 123.562 3.403 RESID 28 (A): HA 4.212 4.212 4.128 0.084 RESID 28 (A): C 179.423 179.423 178.965 0.458 RESID 28 (A): CA 54.860 54.860 54.399 0.461 RESID 28 (A): CB 17.650 17.650 18.332 -0.682 RESID 28 (A): H 7.787 7.787 8.067 -0.280 RESID 29 (Q): N 116.223 116.223 115.445 0.778 RESID 29 (Q): HA 4.132 4.132 4.178 -0.046 RESID 29 (Q): C 176.526 176.526 176.254 0.272 RESID 29 (Q): CA 56.660 56.660 55.903 0.757 RESID 29 (Q): CB 29.336 29.336 29.364 -0.028 RESID 29 (Q): H 7.359 7.359 7.881 -0.522 RESID 30 (G): N 106.607 106.607 106.260 0.347 RESID 30 (G): C 174.813 174.813 173.700 1.113 RESID 30 (G): CA 44.470 44.470 44.893 -0.423 RESID 30 (G): H 7.900 7.900 7.513 0.387 RESID 31 (H): N 120.071 120.071 118.023 2.048 RESID 31 (H): HA 4.835 4.835 5.190 -0.355 RESID 31 (H): C 174.690 174.690 173.868 0.822 RESID 31 (H): CA 55.940 55.940 53.903 2.037 RESID 31 (H): CB 32.220 32.220 32.492 -0.272 RESID 31 (H): H 7.556 7.556 8.238 -0.682 RESID 32 (K): N 122.416 122.416 122.163 0.253 RESID 32 (K): HA 4.729 4.729 4.422 0.307 RESID 32 (K): C 174.518 174.518 174.935 -0.417 RESID 32 (K): CA 54.906 54.906 55.745 -0.839 RESID 32 (K): CB 32.927 32.927 33.440 -0.513 RESID 33 (A): N 130.747 130.747 126.370 4.377 RESID 33 (A): HA 5.841 5.841 5.616 0.225 RESID 33 (A): C 175.582 175.582 176.157 -0.575 RESID 33 (A): CA 50.024 50.024 51.061 -1.037 RESID 33 (A): CB 22.439 22.439 22.377 0.062 RESID 33 (A): H 8.813 8.813 8.397 0.416 RESID 34 (T): N 117.711 117.711 116.906 0.805 RESID 34 (T): HA 4.360 4.360 4.572 -0.212 RESID 34 (T): C 171.283 171.283 173.051 -1.768 RESID 34 (T): CA 61.832 61.832 61.733 0.099 RESID 34 (T): CB 71.968 71.968 70.985 0.983 RESID 34 (T): H 7.793 7.793 8.223 -0.430 RESID 35 (V): N 127.185 127.185 126.466 0.719 RESID 35 (V): HA 4.159 4.159 4.250 -0.091 RESID 35 (V): C 174.646 174.646 175.337 -0.691 RESID 35 (V): CA 62.061 62.061 62.761 -0.700 RESID 35 (V): CB 32.673 32.673 32.227 0.446 RESID 35 (V): H 8.468 8.468 8.613 -0.145 RESID 36 (F): N 128.203 128.203 126.352 1.851 RESID 36 (F): HA 4.551 4.551 4.744 -0.193 RESID 36 (F): C 174.274 174.274 175.387 -1.113 RESID 36 (F): CA 57.868 57.868 56.983 0.885 RESID 36 (F): CB 40.423 40.423 40.305 0.118 RESID 36 (F): H 9.135 9.135 8.909 0.226 RESID 37 (E): N 124.111 124.111 121.797 2.314 RESID 37 (E): HA 4.450 4.450 4.195 0.255 RESID 37 (E): C 176.015 176.015 175.810 0.205 RESID 37 (E): CA 55.617 55.617 57.483 -1.866 RESID 37 (E): CB 31.744 31.744 30.436 1.308 RESID 38 (D): N 121.124 121.124 119.959 1.165 RESID 38 (D): HA 4.897 4.897 5.220 -0.323 RESID 38 (D): C 174.013 174.013 174.187 -0.174 RESID 38 (D): CA 54.494 54.494 50.960 3.534 RESID 38 (D): CB 40.735 40.735 41.296 -0.561 RESID 39 (P): HA 4.646 4.646 4.857 -0.211 RESID 39 (P): C 176.323 176.323 175.916 0.407 RESID 39 (P): CA 63.233 63.233 63.102 0.131 RESID 39 (P): CB 34.473 34.473 34.058 0.415 RESID 40 (E): N 119.725 119.725 117.247 2.478 RESID 40 (E): HA 4.719 4.719 4.716 0.003 RESID 40 (E): C 177.896 177.896 177.605 0.291 RESID 40 (E): CA 53.830 53.830 54.018 -0.188 RESID 40 (E): CB 33.505 33.505 33.377 0.128 RESID 41 (L): N 124.500 124.500 123.161 1.339 RESID 41 (L): HA 3.899 3.899 3.993 -0.094 RESID 41 (L): C 178.785 178.785 178.035 0.750 RESID 41 (L): CA 58.544 58.544 58.933 -0.389 RESID 41 (L): CB 41.674 41.674 42.089 -0.415 RESID 41 (L): H 9.202 9.202 8.970 0.232 RESID 42 (S): N 111.207 111.207 113.617 -2.410 RESID 42 (S): HA 4.013 4.013 4.241 -0.228 RESID 42 (S): C 176.393 176.393 175.371 1.022 RESID 42 (S): CA 61.564 61.564 60.868 0.696 RESID 42 (S): CB 60.532 60.532 62.317 -1.785 RESID 42 (S): H 8.412 8.412 8.537 -0.125 RESID 43 (D): N 120.569 120.569 119.896 0.673 RESID 43 (D): HA 4.460 4.460 4.727 -0.267 RESID 43 (D): C 176.219 176.219 176.074 0.145 RESID 43 (D): CA 56.920 56.920 55.655 1.265 RESID 43 (D): CB 42.830 42.830 41.163 1.667 RESID 44 (W): N 119.197 119.197 121.480 -2.283 RESID 44 (W): HA 4.215 4.215 4.428 -0.213 RESID 44 (W): C 177.212 177.212 178.122 -0.910 RESID 44 (W): CA 59.458 59.458 58.644 0.814 RESID 44 (W): CB 30.394 30.394 30.949 -0.555 RESID 44 (W): H 7.441 7.441 7.488 -0.047 RESID 45 (L): N 115.001 115.001 121.955 -6.954 RESID 45 (L): HA 4.175 4.175 4.134 0.041 RESID 45 (L): C 176.359 176.359 175.609 0.750 RESID 45 (L): CA 59.501 59.501 59.785 -0.284 RESID 45 (L): CB 39.363 39.363 39.003 0.360 RESID 45 (L): H 7.590 7.590 8.665 -1.075 RESID 46 (P): HA 4.373 4.373 4.149 0.224 RESID 46 (P): C 176.821 176.821 176.970 -0.149 RESID 46 (P): CA 65.173 65.173 65.044 0.129 RESID 46 (P): CB 31.628 31.628 30.872 0.756 RESID 47 (Y): N 114.318 114.318 114.501 -0.183 RESID 47 (Y): HA 4.147 4.147 4.677 -0.530 RESID 47 (Y): C 175.807 175.807 177.189 -1.382 RESID 47 (Y): CA 59.193 59.193 57.782 1.411 RESID 47 (Y): CB 38.091 38.091 38.188 -0.097 RESID 47 (Y): H 8.276 8.276 7.932 0.344 RESID 48 (Q): N 117.482 117.482 119.596 -2.114 RESID 48 (Q): HA 3.875 3.875 3.990 -0.115 RESID 48 (Q): C 174.396 174.396 176.213 -1.817 RESID 48 (Q): CA 60.000 60.000 58.347 1.653 RESID 48 (Q): CB 30.961 30.961 28.145 2.816 RESID 48 (Q): H 7.313 7.313 7.505 -0.192 RESID 49 (D): N 115.298 115.298 115.951 -0.653 RESID 49 (D): HA 4.703 4.703 4.674 0.029 RESID 49 (D): C 176.365 176.365 175.904 0.461 RESID 49 (D): CA 51.804 51.804 54.556 -2.752 RESID 49 (D): CB 40.204 40.204 40.799 -0.595 RESID 50 (K): N 124.506 124.506 117.908 6.598 RESID 50 (K): HA 4.593 4.593 4.629 -0.036 RESID 50 (K): C 173.073 173.073 174.990 -1.917 RESID 50 (K): CA 54.603 54.603 55.432 -0.829 RESID 50 (K): CB 33.504 33.504 35.493 -1.989 RESID 51 (Y): N 119.088 119.088 115.625 3.463 RESID 51 (Y): HA 6.079 6.079 5.579 0.500 RESID 51 (Y): C 175.893 175.893 175.530 0.363 RESID 51 (Y): CA 56.407 56.407 57.130 -0.723 RESID 51 (Y): CB 42.658 42.658 42.402 0.256 RESID 51 (Y): H 7.772 7.772 7.843 -0.071 RESID 52 (V): N 112.744 112.744 114.561 -1.817 RESID 52 (V): HA 5.485 5.485 5.141 0.344 RESID 52 (V): C 173.932 173.932 173.743 0.189 RESID 52 (V): CA 58.843 58.843 60.200 -1.357 RESID 52 (V): CB 36.318 36.318 36.011 0.307 RESID 52 (V): H 8.636 8.636 8.861 -0.225 RESID 53 (L): N 124.951 124.951 119.761 5.190 RESID 53 (L): HA 4.902 4.902 5.419 -0.517 RESID 53 (L): C 175.011 175.011 174.215 0.796 RESID 53 (L): CA 52.768 52.768 54.663 -1.895 RESID 53 (L): CB 45.254 45.254 46.477 -1.223 RESID 53 (L): H 9.163 9.163 8.909 0.254 RESID 54 (V): N 128.590 128.590 122.208 6.382 RESID 54 (V): HA 4.427 4.427 4.869 -0.442 RESID 54 (V): C 173.920 173.920 174.682 -0.762 RESID 54 (V): CA 62.000 62.000 60.501 1.500 RESID 54 (V): CB 32.659 32.659 34.426 -1.767 RESID 54 (V): H 8.635 8.635 8.748 -0.113 RESID 55 (V): N 128.366 128.366 127.440 0.926 RESID 55 (V): HA 5.130 5.130 4.710 0.420 RESID 55 (V): C 174.780 174.780 174.800 -0.020 RESID 55 (V): CA 59.759 59.759 61.350 -1.591 RESID 55 (V): CB 32.870 32.870 32.379 0.491 RESID 55 (V): H 8.592 8.592 9.026 -0.434 RESID 56 (T): N 117.480 117.480 123.084 -5.604 RESID 56 (T): HA 6.170 6.170 5.126 1.044 RESID 56 (T): C 172.940 172.940 172.900 0.040 RESID 56 (T): CA 58.470 58.470 60.510 -2.040 RESID 56 (T): CB 70.116 70.116 71.769 -1.653 RESID 56 (T): H 8.400 8.400 8.812 -0.412 RESID 57 (S): N 127.922 127.922 115.643 12.279 RESID 57 (S): HA 5.474 5.474 5.488 -0.014 RESID 57 (S): C 173.902 173.902 173.279 0.623 RESID 57 (S): CA 56.692 56.692 56.651 0.041 RESID 57 (S): CB 64.142 64.142 65.960 -1.818 RESID 57 (S): H 8.061 8.061 8.558 -0.497 RESID 58 (T): N 108.858 108.858 116.019 -7.161 RESID 58 (T): HA 4.441 4.441 5.112 -0.671 RESID 58 (T): C 172.910 172.910 173.968 -1.058 RESID 58 (T): CA 62.079 62.079 61.731 0.348 RESID 58 (T): CB 72.387 72.387 71.552 0.836 RESID 58 (T): H 6.312 6.312 8.240 -1.928 RESID 59 (T): N 122.985 122.985 118.227 4.758 RESID 59 (T): HA 3.349 3.349 4.528 -1.179 RESID 59 (T): C 172.660 172.660 173.612 -0.952 RESID 59 (T): CA 58.528 58.528 60.347 -1.819 RESID 59 (T): CB 69.981 69.981 70.593 -0.612 RESID 59 (T): H 8.799 8.799 8.720 0.079 RESID 60 (G): N 107.060 107.060 109.748 -2.688 RESID 60 (G): C 175.153 175.153 175.227 -0.074 RESID 60 (G): CA 47.536 47.536 47.181 0.355 RESID 60 (G): H 8.141 8.141 8.530 -0.389 RESID 61 (Q): N 121.782 121.782 123.102 -1.320 RESID 61 (Q): HA 4.443 4.443 4.238 0.205 RESID 61 (Q): C 175.766 175.766 176.807 -1.041 RESID 61 (Q): CA 55.634 55.634 56.022 -0.388 RESID 61 (Q): CB 27.455 27.455 28.731 -1.276 RESID 61 (Q): H 8.979 8.979 8.289 0.690 RESID 62 (G): N 107.952 107.952 106.275 1.677 RESID 62 (G): C 173.048 173.048 173.390 -0.342 RESID 62 (G): CA 46.231 46.231 44.751 1.480 RESID 62 (G): H 8.212 8.212 7.709 0.503 RESID 63 (D): N 120.902 120.902 119.591 1.311 RESID 63 (D): HA 4.626 4.626 5.183 -0.557 RESID 63 (D): C 175.914 175.914 175.268 0.646 RESID 63 (D): CA 53.562 53.562 53.003 0.559 RESID 63 (D): CB 43.298 43.298 44.991 -1.693 RESID 64 (L): N 120.919 120.919 121.855 -0.936 RESID 64 (L): HA 4.270 4.270 4.184 0.087 RESID 64 (L): C 173.858 173.858 175.196 -1.338 RESID 64 (L): CA 52.798 52.798 54.489 -1.691 RESID 64 (L): CB 42.116 42.116 41.158 0.958 RESID 64 (L): H 8.228 8.228 7.916 0.312 RESID 65 (P): HA 4.101 4.101 4.368 -0.267 RESID 65 (P): C 176.766 176.766 177.314 -0.548 RESID 65 (P): CA 62.595 62.595 62.573 0.022 RESID 65 (P): CB 32.509 32.509 32.238 0.271 RESID 66 (D): N 122.708 122.708 121.833 0.875 RESID 66 (D): HA 4.163 4.163 4.272 -0.109 RESID 66 (D): C 178.411 178.411 176.695 1.716 RESID 66 (D): CA 57.800 57.800 56.513 1.287 RESID 66 (D): CB 40.476 40.476 39.529 0.947 RESID 67 (S): N 112.123 112.123 114.610 -2.487 RESID 67 (S): HA 4.295 4.295 4.384 -0.089 RESID 67 (S): C 175.629 175.629 174.613 1.016 RESID 67 (S): CA 60.793 60.793 60.465 0.328 RESID 67 (S): CB 64.140 64.140 63.526 0.614 RESID 67 (S): H 8.516 8.516 8.271 0.245 RESID 68 (I): N 121.520 121.520 119.328 2.192 RESID 68 (I): HA 5.116 5.116 4.382 0.734 RESID 68 (I): C 174.838 174.838 175.562 -0.724 RESID 68 (I): CA 60.748 60.748 60.990 -0.242 RESID 68 (I): CB 43.018 43.018 39.304 3.714 RESID 68 (I): H 7.964 7.964 7.975 -0.011 RESID 69 (V): N 126.643 126.643 123.389 3.254 RESID 69 (V): HA 3.690 3.690 3.844 -0.154 RESID 69 (V): C 174.622 174.622 174.863 -0.241 RESID 69 (V): CA 68.856 68.856 69.613 -0.757 RESID 69 (V): CB 29.982 29.982 29.365 0.617 RESID 69 (V): H 7.385 7.385 7.804 -0.419 RESID 70 (P): HA 4.278 4.278 4.356 -0.078 RESID 70 (P): C 180.963 180.963 178.683 2.280 RESID 70 (P): CA 66.590 66.590 65.920 0.670 RESID 70 (P): CB 30.902 30.902 31.191 -0.289 RESID 71 (L): N 119.953 119.953 120.765 -0.812 RESID 71 (L): HA 3.817 3.817 4.061 -0.244 RESID 71 (L): C 176.465 176.465 178.238 -1.773 RESID 71 (L): CA 158.320 158.320 57.902 100.418 RESID 71 (L): CB 41.354 41.354 41.693 -0.339 RESID 71 (L): H 7.927 7.927 7.582 0.345 RESID 72 (F): N 120.155 120.155 119.763 0.392 RESID 72 (F): HA 3.179 3.179 3.752 -0.573 RESID 72 (F): C 176.121 176.121 177.139 -1.018 RESID 72 (F): CA 62.036 62.036 61.669 0.367 RESID 72 (F): CB 39.907 39.907 38.939 0.968 RESID 72 (F): H 7.990 7.990 8.612 -0.622 RESID 73 (Q): N 116.352 116.352 117.361 -1.009 RESID 73 (Q): HA 3.539 3.539 3.620 -0.081 RESID 73 (Q): C 177.978 177.978 178.619 -0.641 RESID 73 (Q): CA 58.269 58.269 58.768 -0.499 RESID 73 (Q): CB 28.275 28.275 27.971 0.304 RESID 73 (Q): H 9.016 9.016 8.850 0.166 RESID 74 (G): N 107.774 107.774 108.082 -0.308 RESID 74 (G): C 175.863 175.863 176.326 -0.463 RESID 74 (G): CA 47.371 47.371 46.864 0.507 RESID 74 (G): H 8.024 8.024 8.054 -0.030 RESID 75 (I): N 124.254 124.254 122.567 1.687 RESID 75 (I): HA 3.050 3.050 3.439 -0.389 RESID 75 (I): C 178.632 178.632 177.268 1.364 RESID 75 (I): CA 65.480 65.480 65.176 0.304 RESID 75 (I): CB 38.040 38.040 37.443 0.597 RESID 75 (I): H 8.212 8.212 8.165 0.047 RESID 76 (K): N 119.953 119.953 119.651 0.302 RESID 76 (K): HA 3.304 3.304 3.716 -0.412 RESID 76 (K): C 177.897 177.897 178.464 -0.567 RESID 76 (K): CA 59.880 59.880 59.675 0.206 RESID 76 (K): CB 32.340 32.340 32.127 0.213 RESID 77 (D): N 115.846 115.846 116.741 -0.895 RESID 77 (D): HA 4.485 4.485 4.485 0.000 RESID 77 (D): C 178.849 178.849 177.946 0.903 RESID 77 (D): CA 56.370 56.370 56.108 0.262 RESID 77 (D): CB 41.310 41.310 41.207 0.103 RESID 78 (S): N 113.177 113.177 113.732 -0.555 RESID 78 (S): HA 4.743 4.743 4.573 0.170 RESID 78 (S): C 174.649 174.649 174.138 0.511 RESID 78 (S): CA 64.730 64.730 58.822 5.908 RESID 78 (S): CB 60.090 60.090 64.293 -4.203 RESID 78 (S): H 8.277 8.277 8.229 0.048 RESID 79 (L): N 121.498 121.498 120.688 0.810 RESID 79 (L): HA 4.834 4.834 4.536 0.298 RESID 79 (L): C 176.270 176.270 178.225 -1.955 RESID 79 (L): CA 54.140 54.140 55.336 -1.196 RESID 79 (L): CB 39.170 39.170 42.896 -3.726 RESID 79 (L): H 7.010 7.010 7.567 -0.557 RESID 80 (G): N 109.713 109.713 108.207 1.506 RESID 80 (G): C 173.710 173.710 173.829 -0.119 RESID 80 (G): CA 46.360 46.360 46.831 -0.471 RESID 80 (G): H 7.500 7.500 7.969 -0.469 RESID 81 (F): N 122.163 122.163 119.870 2.293 RESID 81 (F): HA 5.052 5.052 4.915 0.137 RESID 81 (F): C 174.406 174.406 172.876 1.530 RESID 81 (F): CA 57.290 57.290 57.700 -0.410 RESID 81 (F): CB 40.680 40.680 41.569 -0.889 RESID 81 (F): H 8.005 8.005 7.889 0.116 RESID 82 (Q): N 126.999 126.999 123.560 3.439 RESID 82 (Q): HA 4.886 4.886 4.612 0.274 RESID 82 (Q): C 172.761 172.761 173.562 -0.801 RESID 82 (Q): CA 54.270 54.270 53.738 0.532 RESID 82 (Q): CB 32.570 32.570 30.134 2.436 RESID 82 (Q): H 9.563 9.563 8.730 0.833 RESID 83 (P): HA 4.374 4.374 4.462 -0.088 RESID 83 (P): C 178.201 178.201 176.082 2.119 RESID 83 (P): CA 63.796 63.796 64.328 -0.532 RESID 83 (P): CB 31.883 31.883 31.647 0.236 RESID 84 (N): N 117.556 117.556 113.046 4.510 RESID 84 (N): HA 4.782 4.782 4.703 0.079 RESID 84 (N): C 173.437 173.437 174.037 -0.600 RESID 84 (N): CA 52.580 52.580 51.850 0.730 RESID 84 (N): CB 39.390 39.390 38.519 0.871 RESID 84 (N): H 8.535 8.535 8.142 0.393 RESID 85 (L): N 125.064 125.064 123.543 1.521 RESID 85 (L): HA 4.041 4.041 4.368 -0.327 RESID 85 (L): C 175.826 175.826 175.613 0.213 RESID 85 (L): CA 55.888 55.888 55.501 0.387 RESID 85 (L): CB 42.451 42.451 42.945 -0.494 RESID 85 (L): H 7.241 7.241 7.277 -0.036 RESID 86 (R): N 129.319 129.319 123.937 5.382 RESID 86 (R): HA 5.776 5.776 5.775 0.001 RESID 86 (R): C 175.521 175.521 175.682 -0.161 RESID 86 (R): CA 54.547 54.547 54.884 -0.337 RESID 86 (R): CB 32.947 32.947 33.726 -0.779 RESID 87 (Y): N 118.245 118.245 120.021 -1.776 RESID 87 (Y): HA 6.749 6.749 6.169 0.580 RESID 87 (Y): C 172.904 172.904 174.391 -1.487 RESID 87 (Y): CA 55.258 55.258 55.964 -0.706 RESID 87 (Y): CB 44.978 44.978 41.876 3.102 RESID 87 (Y): H 8.870 8.870 9.170 -0.300 RESID 88 (G): N 108.645 108.645 105.223 3.422 RESID 88 (G): C 172.706 172.706 171.794 0.912 RESID 88 (G): CA 43.718 43.718 44.534 -0.816 RESID 88 (G): H 8.960 8.960 8.302 0.658 RESID 89 (V): N 118.644 118.644 120.569 -1.925 RESID 89 (V): HA 5.062 5.062 4.838 0.224 RESID 89 (V): C 173.120 173.120 174.155 -1.035 RESID 89 (V): CA 60.900 60.900 60.908 -0.008 RESID 89 (V): CB 36.482 36.482 35.664 0.818 RESID 89 (V): H 7.542 7.542 8.506 -0.964 RESID 90 (I): N 125.753 125.753 125.414 0.339 RESID 90 (I): HA 3.872 3.872 4.219 -0.347 RESID 90 (I): C 172.415 172.415 173.711 -1.296 RESID 90 (I): CA 60.913 60.913 59.419 1.494 RESID 90 (I): CB 39.908 39.908 40.385 -0.477 RESID 90 (I): H 8.791 8.791 8.816 -0.025 RESID 91 (A): N 130.575 130.575 129.336 1.239 RESID 91 (A): HA 5.085 5.085 5.605 -0.520 RESID 91 (A): C 174.101 174.101 174.948 -0.847 RESID 91 (A): CA 48.820 48.820 49.191 -0.371 RESID 91 (A): CB 22.050 22.050 22.887 -0.837 RESID 91 (A): H 9.323 9.323 8.886 0.437 RESID 92 (L): N 125.621 125.621 123.233 2.388 RESID 92 (L): HA 4.746 4.746 5.228 -0.482 RESID 92 (L): C 178.320 178.320 175.159 3.161 RESID 92 (L): CA 56.910 56.910 53.536 3.374 RESID 92 (L): CB 43.450 43.450 45.846 -2.396 RESID 92 (L): H 8.038 8.038 8.192 -0.154 RESID 93 (G): N 112.841 112.841 110.923 1.918 RESID 93 (G): C 174.247 174.247 171.534 2.713 RESID 93 (G): CA 46.810 46.810 45.774 1.036 RESID 93 (G): H 8.693 8.693 8.522 0.171 RESID 94 (D): N 123.084 123.084 120.661 2.423 RESID 94 (D): HA 5.598 5.598 5.579 0.019 RESID 94 (D): C 176.405 176.405 177.326 -0.921 RESID 94 (D): CA 54.740 54.740 52.636 2.103 RESID 94 (D): CB 43.760 43.760 43.771 -0.011 RESID 95 (S): N 126.113 126.113 120.822 5.291 RESID 95 (S): HA 3.913 3.913 4.195 -0.282 RESID 95 (S): C 175.379 175.379 175.311 0.068 RESID 95 (S): CA 60.450 60.450 60.213 0.237 RESID 95 (S): CB 61.450 61.450 62.691 -1.241 RESID 95 (S): H 9.350 9.350 9.219 0.131 RESID 96 (S): N 120.350 120.350 117.338 3.012 RESID 96 (S): HA 4.095 4.095 4.228 -0.133 RESID 96 (S): C 174.154 174.154 173.876 0.278 RESID 96 (S): CA 60.532 60.532 60.324 0.208 RESID 96 (S): CB 62.714 62.714 63.211 -0.497 RESID 96 (S): H 9.232 9.232 8.515 0.717 RESID 97 (Y): N 121.261 121.261 118.472 2.789 RESID 97 (Y): HA 4.317 4.317 4.651 -0.334 RESID 97 (Y): C 175.741 175.741 176.002 -0.261 RESID 97 (Y): CA 57.308 57.308 57.334 -0.026 RESID 97 (Y): CB 38.578 38.578 41.299 -2.721 RESID 97 (Y): H 7.867 7.867 7.456 0.411 RESID 98 (V): N 119.295 119.295 118.062 1.233 RESID 98 (V): HA 3.880 3.880 4.123 -0.243 RESID 98 (V): C 177.551 177.551 175.764 1.787 RESID 98 (V): CA 65.000 65.000 63.872 1.128 RESID 98 (V): CB 31.975 31.975 31.683 0.292 RESID 98 (V): H 8.287 8.287 8.599 -0.312 RESID 99 (N): N 118.985 118.985 118.930 0.055 RESID 99 (N): HA 5.057 5.057 4.832 0.225 RESID 99 (N): C 177.463 177.463 174.325 3.138 RESID 99 (N): CA 52.526 52.526 52.334 0.192 RESID 99 (N): CB 37.406 37.406 38.587 -1.181 RESID 99 (N): H 8.312 8.312 7.907 0.405 RESID 100 (F): N 127.036 127.036 123.881 3.155 RESID 100 (F): HA 5.103 5.103 4.391 0.712 RESID 100 (F): C 175.806 175.806 175.636 0.170 RESID 100 (F): CA 57.180 57.180 59.260 -2.080 RESID 100 (F): CB 39.179 39.179 39.380 -0.201 RESID 100 (F): H 8.144 8.144 8.211 -0.067 RESID 101 (C): N 120.536 120.536 124.293 -3.757 RESID 101 (C): HA 3.505 3.505 3.687 -0.182 RESID 101 (C): C 175.061 175.061 175.575 -0.514 RESID 101 (C): CA 63.460 63.460 59.880 3.580 RESID 101 (C): CB 25.123 25.123 25.572 -0.449 RESID 101 (C): H 9.459 9.459 8.844 0.615 RESID 102 (N): N 115.763 115.763 119.202 -3.439 RESID 102 (N): HA 4.222 4.222 4.389 -0.167 RESID 102 (N): C 177.024 177.024 176.817 0.207 RESID 102 (N): CA 56.919 56.919 56.002 0.917 RESID 102 (N): CB 39.207 39.207 38.620 0.587 RESID 102 (N): H 7.188 7.188 8.329 -1.141 RESID 103 (G): N 109.259 109.259 106.854 2.405 RESID 103 (G): C 174.936 174.936 175.893 -0.957 RESID 103 (G): CA 46.868 46.868 47.179 -0.311 RESID 103 (G): H 9.310 9.310 8.375 0.935 RESID 104 (G): N 107.133 107.133 110.297 -3.164 RESID 104 (G): C 174.918 174.918 176.345 -1.427 RESID 104 (G): CA 47.125 47.125 46.714 0.411 RESID 104 (G): H 6.864 6.864 7.605 -0.741 RESID 105 (K): N 120.477 120.477 122.843 -2.366 RESID 105 (K): HA 3.909 3.909 4.070 -0.161 RESID 105 (K): C 179.483 179.483 179.344 0.139 RESID 105 (K): CA 60.559 60.559 59.595 0.964 RESID 105 (K): CB 32.086 32.086 32.299 -0.213 RESID 106 (Q): N 119.776 119.776 118.933 0.843 RESID 106 (Q): HA 4.176 4.176 4.008 0.168 RESID 106 (Q): C 179.395 179.395 178.285 1.110 RESID 106 (Q): CA 59.116 59.116 59.243 -0.127 RESID 106 (Q): CB 29.337 29.337 28.625 0.712 RESID 106 (Q): H 8.516 8.516 8.381 0.135 RESID 107 (F): N 123.271 123.271 119.819 3.452 RESID 107 (F): HA 4.212 4.212 4.204 0.008 RESID 107 (F): C 178.316 178.316 177.371 0.945 RESID 107 (F): CA 62.570 62.570 60.949 1.621 RESID 107 (F): CB 39.919 39.919 39.233 0.686 RESID 107 (F): H 7.746 7.746 8.096 -0.350 RESID 108 (D): N 117.940 117.940 120.581 -2.641 RESID 108 (D): HA 4.377 4.377 4.488 -0.111 RESID 108 (D): C 177.416 177.416 178.184 -0.768 RESID 108 (D): CA 58.469 58.469 57.272 1.197 RESID 108 (D): CB 44.090 44.090 41.080 3.010 RESID 109 (A): N 118.985 118.985 122.831 -3.846 RESID 109 (A): HA 4.060 4.060 4.005 0.055 RESID 109 (A): C 180.599 180.599 179.247 1.352 RESID 109 (A): CA 55.118 55.118 55.403 -0.285 RESID 109 (A): CB 18.137 18.137 18.619 -0.482 RESID 109 (A): H 8.290 8.290 8.354 -0.064 RESID 110 (L): N 120.842 120.842 118.054 2.788 RESID 110 (L): HA 4.086 4.086 3.886 0.200 RESID 110 (L): C 177.909 177.909 177.596 0.313 RESID 110 (L): CA 57.797 57.797 57.378 0.419 RESID 110 (L): CB 41.679 41.679 41.654 0.025 RESID 110 (L): H 7.749 7.749 7.772 -0.023 RESID 111 (L): N 117.658 117.658 114.963 2.695 RESID 111 (L): HA 3.713 3.713 4.181 -0.468 RESID 111 (L): C 179.924 179.924 179.208 0.716 RESID 111 (L): CA 58.212 58.212 56.384 1.828 RESID 111 (L): CB 38.962 38.962 41.996 -3.034 RESID 111 (L): H 7.737 7.737 7.192 0.545 RESID 112 (Q): N 119.073 119.073 119.686 -0.613 RESID 112 (Q): HA 4.142 4.142 4.243 -0.101 RESID 112 (Q): C 181.257 181.257 179.410 1.847 RESID 112 (Q): CA 58.985 58.985 57.718 1.267 RESID 112 (Q): CB 29.368 29.368 28.099 1.269 RESID 112 (Q): H 8.462 8.462 8.302 0.160 RESID 113 (E): N 123.470 123.470 120.382 3.088 RESID 113 (E): HA 4.193 4.193 4.197 -0.004 RESID 113 (E): C 178.068 178.068 177.508 0.560 RESID 113 (E): CA 59.243 59.243 58.252 0.991 RESID 113 (E): CB 29.288 29.288 29.234 0.054 RESID 114 (Q): N 117.862 117.862 116.732 1.130 RESID 114 (Q): HA 4.599 4.599 4.785 -0.186 RESID 114 (Q): C 174.545 174.545 174.927 -0.382 RESID 114 (Q): CA 56.487 56.487 55.349 1.139 RESID 114 (Q): CB 25.764 25.764 29.806 -4.042 RESID 114 (Q): H 7.510 7.510 7.550 -0.040 RESID 115 (S): N 109.754 109.754 112.332 -2.578 RESID 115 (S): HA 4.193 4.193 4.065 0.128 RESID 115 (S): C 172.384 172.384 173.899 -1.515 RESID 115 (S): CA 60.405 60.405 58.761 1.644 RESID 115 (S): CB 61.365 61.365 62.405 -1.040 RESID 115 (S): H 7.942 7.942 8.012 -0.070 RESID 116 (A): N 121.647 121.647 124.089 -2.442 RESID 116 (A): HA 4.803 4.803 4.495 0.308 RESID 116 (A): C 176.827 176.827 176.988 -0.161 RESID 116 (A): CA 51.772 51.772 52.737 -0.965 RESID 116 (A): CB 21.370 21.370 20.071 1.299 RESID 116 (A): H 7.798 7.798 7.592 0.206 RESID 117 (Q): N 118.679 118.679 118.593 0.086 RESID 117 (Q): HA 4.611 4.611 4.738 -0.127 RESID 117 (Q): C 173.863 173.863 174.490 -0.627 RESID 117 (Q): CA 54.672 54.672 54.743 -0.071 RESID 117 (Q): CB 30.843 30.843 33.106 -2.263 RESID 117 (Q): H 8.591 8.591 8.798 -0.207 RESID 118 (R): N 128.711 128.711 123.392 5.319 RESID 118 (R): HA 3.359 3.359 4.656 -1.297 RESID 118 (R): C 176.859 176.859 176.427 0.432 RESID 118 (R): CA 56.149 56.149 55.220 0.929 RESID 118 (R): CB 30.320 30.320 31.635 -1.315 RESID 119 (V): N 132.609 132.609 129.147 3.462 RESID 119 (V): HA 4.128 4.128 4.207 -0.079 RESID 119 (V): C 176.801 176.801 174.915 1.886 RESID 119 (V): CA 62.278 62.278 61.349 0.929 RESID 119 (V): CB 32.689 32.689 28.962 3.727 RESID 119 (V): H 9.568 9.568 8.227 1.341 RESID 120 (G): N 116.879 116.879 107.821 9.058 RESID 120 (G): C 172.806 172.806 172.391 0.415 RESID 120 (G): CA 44.087 44.087 45.301 -1.214 RESID 120 (G): H 8.771 8.771 7.815 0.956 RESID 121 (E): N 119.353 119.353 119.197 0.156 RESID 121 (E): HA 4.671 4.671 4.786 -0.115 RESID 121 (E): C 177.354 177.354 175.728 1.626 RESID 121 (E): CA 54.568 54.568 54.853 -0.285 RESID 121 (E): CB 31.658 31.658 33.669 -2.011 RESID 122 (M): N 123.600 123.600 123.830 -0.230 RESID 122 (M): HA 4.469 4.469 4.766 -0.297 RESID 122 (M): C 175.555 175.555 175.631 -0.076 RESID 122 (M): CA 56.925 56.925 56.061 0.864 RESID 122 (M): CB 34.256 34.256 33.245 1.011 RESID 122 (M): H 8.917 8.917 8.699 0.218 RESID 123 (L): N 130.351 130.351 127.821 2.530 RESID 123 (L): HA 4.348 4.348 4.489 -0.141 RESID 123 (L): C 173.492 173.492 174.744 -1.252 RESID 123 (L): CA 53.800 53.800 54.130 -0.330 RESID 123 (L): CB 41.185 41.185 42.823 -1.638 RESID 123 (L): H 7.667 7.667 8.315 -0.648 RESID 124 (L): N 127.925 127.925 126.857 1.068 RESID 124 (L): HA 5.059 5.059 4.732 0.327 RESID 124 (L): C 176.395 176.395 176.309 0.086 RESID 124 (L): CA 54.190 54.190 53.382 0.808 RESID 124 (L): CB 41.240 41.240 42.063 -0.823 RESID 124 (L): H 8.385 8.385 8.330 0.055 RESID 125 (I): N 125.353 125.353 124.942 0.411 RESID 125 (I): HA 4.168 4.168 4.174 -0.006 RESID 125 (I): C 173.620 173.620 175.108 -1.488 RESID 125 (I): CA 61.563 61.563 61.431 0.132 RESID 125 (I): CB 39.350 39.350 39.439 -0.089 RESID 125 (I): H 8.991 8.991 8.699 0.292 RESID 126 (D): N 126.912 126.912 126.893 0.019 RESID 126 (D): HA 5.057 5.057 5.391 -0.334 RESID 126 (D): C 177.281 177.281 176.461 0.820 RESID 126 (D): CA 51.650 51.650 52.551 -0.901 RESID 126 (D): CB 42.040 42.040 41.974 0.066 RESID 127 (A): N 131.253 131.253 130.215 1.038 RESID 127 (A): HA 4.319 4.319 4.460 -0.141 RESID 127 (A): C 178.727 178.727 178.136 0.591 RESID 127 (A): CA 54.820 54.820 54.179 0.641 RESID 127 (A): CB 19.130 19.130 18.952 0.178 RESID 127 (A): H 10.021 10.021 8.928 1.093 RESID 128 (S): N 111.765 111.765 111.493 0.272 RESID 128 (S): HA 4.208 4.208 4.343 -0.135 RESID 128 (S): C 174.873 174.873 174.899 -0.026 RESID 128 (S): CA 62.010 62.010 60.231 1.779 RESID 128 (S): CB 63.330 63.330 63.852 -0.521 RESID 128 (S): H 8.402 8.402 8.288 0.114 RESID 129 (E): N 119.983 119.983 120.589 -0.606 RESID 129 (E): HA 4.474 4.474 4.478 -0.004 RESID 129 (E): C 176.030 176.030 175.629 0.401 RESID 129 (E): CA 56.407 56.407 56.556 -0.149 RESID 129 (E): CB 32.430 32.430 31.959 0.471 RESID 130 (N): N 116.806 116.806 118.034 -1.228 RESID 130 (N): HA 5.245 5.245 5.140 0.105 RESID 130 (N): C 171.685 171.685 173.705 -2.020 RESID 130 (N): CA 51.020 51.020 50.487 0.533 RESID 130 (N): CB 40.180 40.180 40.690 -0.510 RESID 130 (N): H 8.440 8.440 8.164 0.276 RESID 131 (P): HA 4.564 4.564 4.737 -0.173 RESID 131 (P): C 176.382 176.382 176.605 -0.223 RESID 131 (P): CA 63.853 63.853 63.396 0.457 RESID 131 (P): CB 32.247 32.247 32.164 0.083 RESID 132 (E): N 120.155 120.155 119.710 0.445 RESID 132 (E): HA 5.107 5.107 4.905 0.202 RESID 132 (E): C 174.629 174.629 174.925 -0.296 RESID 132 (E): CA 53.055 53.055 53.362 -0.307 RESID 132 (E): CB 29.318 29.318 30.544 -1.226 RESID 133 (P): HA 4.000 4.000 4.153 -0.153 RESID 133 (P): C 177.798 177.798 178.214 -0.416 RESID 133 (P): CA 65.684 65.684 65.168 0.516 RESID 133 (P): CB 31.833 31.833 31.932 -0.099 RESID 134 (E): N 123.048 123.048 117.957 5.091 RESID 134 (E): HA 5.300 5.300 4.094 1.206 RESID 134 (E): C 178.429 178.429 178.298 0.131 RESID 134 (E): CA 57.494 57.494 59.168 -1.674 RESID 134 (E): CB 26.760 26.760 27.949 -1.189 RESID 135 (T): N 113.971 113.971 110.920 3.051 RESID 135 (T): HA 4.176 4.176 4.230 -0.054 RESID 135 (T): C 176.490 176.490 175.535 0.955 RESID 135 (T): CA 64.979 64.979 64.563 0.416 RESID 135 (T): CB 69.064 69.064 68.398 0.666 RESID 135 (T): H 8.025 8.025 8.155 -0.130 RESID 136 (E): N 119.297 119.297 120.407 -1.110 RESID 136 (E): HA 4.600 4.600 4.564 0.036 RESID 136 (E): C 178.528 178.528 176.731 1.797 RESID 136 (E): CA 56.407 56.407 56.898 -0.491 RESID 136 (E): CB 32.221 32.221 30.890 1.331 RESID 137 (S): N 117.339 117.339 114.009 3.330 RESID 137 (S): HA 4.019 4.019 4.666 -0.647 RESID 137 (S): C 175.727 175.727 175.860 -0.133 RESID 137 (S): CA 62.337 62.337 59.527 2.810 RESID 137 (S): CB 61.527 61.527 65.826 -4.299 RESID 137 (S): H 8.905 8.905 7.861 1.044 RESID 138 (N): N 124.278 124.278 122.662 1.616 RESID 138 (N): HA 4.621 4.621 4.663 -0.042 RESID 138 (N): C 175.787 175.787 175.000 0.787 RESID 138 (N): CA 57.690 57.690 57.811 -0.121 RESID 138 (N): CB 34.196 34.196 37.293 -3.097 RESID 138 (N): H 8.481 8.481 8.791 -0.310 RESID 139 (P): HA 4.469 4.469 4.515 -0.046 RESID 139 (P): C 180.133 180.133 178.678 1.455 RESID 139 (P): CA 65.698 65.698 64.858 0.840 RESID 139 (P): CB 30.591 30.591 31.473 -0.882 RESID 140 (W): N 120.294 120.294 120.891 -0.597 RESID 140 (W): HA 4.341 4.341 4.350 -0.009 RESID 140 (W): C 179.336 179.336 177.768 1.568 RESID 140 (W): CA 62.303 62.303 61.503 0.800 RESID 140 (W): CB 30.884 30.884 29.262 1.622 RESID 140 (W): H 7.067 7.067 7.863 -0.796 RESID 141 (V): N 123.735 123.735 118.602 5.133 RESID 141 (V): HA 3.763 3.763 3.734 0.029 RESID 141 (V): C 177.493 177.493 178.262 -0.769 RESID 141 (V): CA 66.720 66.720 67.352 -0.632 RESID 141 (V): CB 31.420 31.420 31.537 -0.117 RESID 141 (V): H 9.699 9.699 8.774 0.925 RESID 142 (E): N 120.710 120.710 119.422 1.288 RESID 142 (E): HA 3.752 3.752 4.220 -0.468 RESID 142 (E): C 178.906 178.906 178.488 0.418 RESID 142 (E): CA 59.516 59.516 59.291 0.225 RESID 142 (E): CB 29.579 29.579 29.597 -0.018 RESID 143 (Q): N 115.452 115.452 120.156 -4.704 RESID 143 (Q): HA 4.333 4.333 4.080 0.253 RESID 143 (Q): C 177.691 177.691 177.189 0.502 RESID 143 (Q): CA 59.232 59.232 59.180 0.052 RESID 143 (Q): CB 28.564 28.564 29.083 -0.519 RESID 144 (W): N 127.610 127.610 122.328 5.282 RESID 144 (W): HA 3.355 3.355 4.032 -0.677 RESID 144 (W): C 178.191 178.191 178.814 -0.623 RESID 144 (W): CA 62.853 62.853 60.785 2.068 RESID 144 (W): CB 28.564 28.564 28.829 -0.265 RESID 144 (W): H 9.263 9.263 8.648 0.615 RESID 145 (G): N 129.700 129.700 104.985 24.715 RESID 145 (G): C 177.335 177.335 175.510 1.825 RESID 145 (G): CA 46.801 46.801 47.437 -0.636 RESID 145 (G): H 8.841 8.841 8.841 0.000 RESID 146 (T): N 111.360 111.360 115.161 -3.801 RESID 146 (T): HA 4.329 4.329 4.141 0.188 RESID 146 (T): C 175.550 175.550 175.921 -0.371 RESID 146 (T): CA 63.380 63.380 64.853 -1.473 RESID 146 (T): CB 69.764 69.764 68.485 1.279 RESID 146 (T): H 7.543 7.543 7.652 -0.109 RESID 147 (L): N 121.255 121.255 121.280 -0.025 RESID 147 (L): HA 4.070 4.070 4.138 -0.068 RESID 147 (L): C 177.137 177.137 177.773 -0.636 RESID 147 (L): CA 54.603 54.603 55.348 -0.745 RESID 147 (L): CB 41.165 41.165 40.937 0.228 RESID 147 (L): H 7.471 7.471 7.580 -0.109 RESID 148 (L): N 117.751 117.751 116.551 1.200 RESID 148 (L): HA 3.726 3.726 3.385 0.341 RESID 148 (L): C 175.594 175.594 176.783 -1.189 RESID 148 (L): CA 53.829 53.829 55.843 -2.014 RESID 148 (L): CB 39.700 39.700 40.651 -0.951 RESID 148 (L): H 6.483 6.483 7.294 -0.811 N HA C CA CB H RESID 3 (E): 2.998 -0.180 -0.263 1.005 -0.885 ----- RESID 4 (I): -3.503 -0.003 -0.049 1.945 3.438 -0.104 RESID 5 (G): 7.714 ----- -0.905 0.739 ----- 0.498 RESID 6 (I): 2.117 0.558 -0.465 0.162 -0.165 0.468 RESID 7 (F): 0.693 -0.355 -0.323 1.379 1.352 -0.039 RESID 8 (V): 1.325 -0.248 -0.524 2.261 -0.516 -1.199 RESID 9 (G): 2.402 ----- -1.771 -0.064 ----- 1.044 RESID 10 (T): -1.458 0.196 -1.826 0.004 0.433 -0.565 RESID 11 (M): 7.635 0.042 2.140 -0.454 -1.601 2.184 RESID 12 (Y): 3.680 0.140 0.453 -1.392 -1.293 0.718 RESID 13 (G): 2.210 ----- 1.361 0.806 ----- 0.222 RESID 14 (N): 10.157 -0.033 1.401 2.183 0.099 2.442 RESID 15 (S): 5.251 -0.407 0.161 2.110 0.691 3.454 RESID 16 (L): -5.212 -0.053 -1.054 0.027 -0.013 -1.177 RESID 17 (L): 3.206 0.176 1.129 0.773 -0.820 -0.461 RESID 18 (V): 0.476 -0.397 0.948 1.343 0.185 0.615 RESID 19 (A): 0.525 -0.163 -1.239 0.100 2.466 0.394 RESID 20 (E): 0.788 0.132 1.785 0.060 -0.395 ----- RESID 21 (E): 3.076 -0.022 0.589 0.162 -0.167 ----- RESID 22 (A): -0.069 0.046 -0.335 -0.906 -0.177 -0.020 RESID 23 (E): 0.961 -0.510 -0.291 0.850 -0.693 ----- RESID 24 (A): 0.375 -0.019 1.215 0.357 -0.193 -0.262 RESID 25 (I): 2.342 0.048 0.244 -0.873 1.078 -0.576 RESID 26 (L): -0.404 -0.006 0.369 -0.023 -0.674 0.210 RESID 27 (T): 2.018 0.375 1.721 -0.715 -0.180 0.482 RESID 28 (A): 3.403 0.084 0.458 0.461 -0.682 -0.280 RESID 29 (Q): 0.778 -0.046 0.272 0.757 -0.028 -0.522 RESID 30 (G): 0.347 ----- 1.113 -0.423 ----- 0.387 RESID 31 (H): 2.048 -0.355 0.822 2.037 -0.272 -0.682 RESID 32 (K): 0.253 0.307 -0.417 -0.839 -0.513 ----- RESID 33 (A): 4.377 0.225 -0.575 -1.037 0.062 0.416 RESID 34 (T): 0.805 -0.212 -1.768 0.099 0.983 -0.430 RESID 35 (V): 0.719 -0.091 -0.691 -0.700 0.446 -0.145 RESID 36 (F): 1.851 -0.193 -1.113 0.885 0.118 0.226 RESID 37 (E): 2.314 0.255 0.205 -1.866 1.308 ----- RESID 38 (D): 1.165 -0.323 -0.174 3.534 -0.561 ----- RESID 39 (P): ----- -0.211 0.407 0.131 0.415 ----- RESID 40 (E): 2.478 0.003 0.291 -0.188 0.128 ----- RESID 41 (L): 1.339 -0.094 0.750 -0.389 -0.415 0.232 RESID 42 (S): -2.410 -0.228 1.022 0.696 -1.785 -0.125 RESID 43 (D): 0.673 -0.267 0.145 1.265 1.667 ----- RESID 44 (W): -2.283 -0.213 -0.910 0.814 -0.555 -0.047 RESID 45 (L): -6.954 0.041 0.750 -0.284 0.360 -1.075 RESID 46 (P): ----- 0.224 -0.149 0.129 0.756 ----- RESID 47 (Y): -0.183 -0.530 -1.382 1.411 -0.097 0.344 RESID 48 (Q): -2.114 -0.115 -1.817 1.653 2.816 -0.192 RESID 49 (D): -0.653 0.029 0.461 -2.752 -0.595 ----- RESID 50 (K): 6.598 -0.036 -1.917 -0.829 -1.989 ----- RESID 51 (Y): 3.463 0.500 0.363 -0.723 0.256 -0.071 RESID 52 (V): -1.817 0.344 0.189 -1.357 0.307 -0.225 RESID 53 (L): 5.190 -0.517 0.796 -1.895 -1.223 0.254 RESID 54 (V): 6.382 -0.442 -0.762 1.500 -1.767 -0.113 RESID 55 (V): 0.926 0.420 -0.020 -1.591 0.491 -0.434 RESID 56 (T): -5.604 1.044 0.040 -2.040 -1.653 -0.412 RESID 57 (S): 12.279 -0.014 0.623 0.041 -1.818 -0.497 RESID 58 (T): -7.161 -0.671 -1.058 0.348 0.836 -1.928 RESID 59 (T): 4.758 -1.179 -0.952 -1.819 -0.612 0.079 RESID 60 (G): -2.688 ----- -0.074 0.355 ----- -0.389 RESID 61 (Q): -1.320 0.205 -1.041 -0.388 -1.276 0.690 RESID 62 (G): 1.677 ----- -0.342 1.480 ----- 0.503 RESID 63 (D): 1.311 -0.557 0.646 0.559 -1.693 ----- RESID 64 (L): -0.936 0.087 -1.338 -1.691 0.958 0.312 RESID 65 (P): ----- -0.267 -0.548 0.022 0.271 ----- RESID 66 (D): 0.875 -0.109 1.716 1.287 0.947 ----- RESID 67 (S): -2.487 -0.089 1.016 0.328 0.614 0.245 RESID 68 (I): 2.192 0.734 -0.724 -0.242 3.714 -0.011 RESID 69 (V): 3.254 -0.154 -0.241 -0.757 0.617 -0.419 RESID 70 (P): ----- -0.078 2.280 0.670 -0.289 ----- RESID 71 (L): -0.812 -0.244 -1.773 100.418 -0.339 0.345 RESID 72 (F): 0.392 -0.573 -1.018 0.367 0.968 -0.622 RESID 73 (Q): -1.009 -0.081 -0.641 -0.499 0.304 0.166 RESID 74 (G): -0.308 ----- -0.463 0.507 ----- -0.030 RESID 75 (I): 1.687 -0.389 1.364 0.304 0.597 0.047 RESID 76 (K): 0.302 -0.412 -0.567 0.206 0.213 ----- RESID 77 (D): -0.895 0.000 0.903 0.262 0.103 ----- RESID 78 (S): -0.555 0.170 0.511 5.908 -4.203 0.048 RESID 79 (L): 0.810 0.298 -1.955 -1.196 -3.726 -0.557 RESID 80 (G): 1.506 ----- -0.119 -0.471 ----- -0.469 RESID 81 (F): 2.293 0.137 1.530 -0.410 -0.889 0.116 RESID 82 (Q): 3.439 0.274 -0.801 0.532 2.436 0.833 RESID 83 (P): ----- -0.088 2.119 -0.532 0.236 ----- RESID 84 (N): 4.510 0.079 -0.600 0.730 0.871 0.393 RESID 85 (L): 1.521 -0.327 0.213 0.387 -0.494 -0.036 RESID 86 (R): 5.382 0.001 -0.161 -0.337 -0.779 ----- RESID 87 (Y): -1.776 0.580 -1.487 -0.706 3.102 -0.300 RESID 88 (G): 3.422 ----- 0.912 -0.816 ----- 0.658 RESID 89 (V): -1.925 0.224 -1.035 -0.008 0.818 -0.964 RESID 90 (I): 0.339 -0.347 -1.296 1.494 -0.477 -0.025 RESID 91 (A): 1.239 -0.520 -0.847 -0.371 -0.837 0.437 RESID 92 (L): 2.388 -0.482 3.161 3.374 -2.396 -0.154 RESID 93 (G): 1.918 ----- 2.713 1.036 ----- 0.171 RESID 94 (D): 2.423 0.019 -0.921 2.103 -0.011 ----- RESID 95 (S): 5.291 -0.282 0.068 0.237 -1.241 0.131 RESID 96 (S): 3.012 -0.133 0.278 0.208 -0.497 0.717 RESID 97 (Y): 2.789 -0.334 -0.261 -0.026 -2.721 0.411 RESID 98 (V): 1.233 -0.243 1.787 1.128 0.292 -0.312 RESID 99 (N): 0.055 0.225 3.138 0.192 -1.181 0.405 RESID 100 (F): 3.155 0.712 0.170 -2.080 -0.201 -0.067 RESID 101 (C): -3.757 -0.182 -0.514 3.580 -0.449 0.615 RESID 102 (N): -3.439 -0.167 0.207 0.917 0.587 -1.141 RESID 103 (G): 2.405 ----- -0.957 -0.311 ----- 0.935 RESID 104 (G): -3.164 ----- -1.427 0.411 ----- -0.741 RESID 105 (K): -2.366 -0.161 0.139 0.964 -0.213 ----- RESID 106 (Q): 0.843 0.168 1.110 -0.127 0.712 0.135 RESID 107 (F): 3.452 0.008 0.945 1.621 0.686 -0.350 RESID 108 (D): -2.641 -0.111 -0.768 1.197 3.010 ----- RESID 109 (A): -3.846 0.055 1.352 -0.285 -0.482 -0.064 RESID 110 (L): 2.788 0.200 0.313 0.419 0.025 -0.023 RESID 111 (L): 2.695 -0.468 0.716 1.828 -3.034 0.545 RESID 112 (Q): -0.613 -0.101 1.847 1.267 1.269 0.160 RESID 113 (E): 3.088 -0.004 0.560 0.991 0.054 ----- RESID 114 (Q): 1.130 -0.186 -0.382 1.139 -4.042 -0.040 RESID 115 (S): -2.578 0.128 -1.515 1.644 -1.040 -0.070 RESID 116 (A): -2.442 0.308 -0.161 -0.965 1.299 0.206 RESID 117 (Q): 0.086 -0.127 -0.627 -0.071 -2.263 -0.207 RESID 118 (R): 5.319 -1.297 0.432 0.929 -1.315 ----- RESID 119 (V): 3.462 -0.079 1.886 0.929 3.727 1.341 RESID 120 (G): 9.058 ----- 0.415 -1.214 ----- 0.956 RESID 121 (E): 0.156 -0.115 1.626 -0.285 -2.011 ----- RESID 122 (M): -0.230 -0.297 -0.076 0.864 1.011 0.218 RESID 123 (L): 2.530 -0.141 -1.252 -0.330 -1.638 -0.648 RESID 124 (L): 1.068 0.327 0.086 0.808 -0.823 0.055 RESID 125 (I): 0.411 -0.006 -1.488 0.132 -0.089 0.292 RESID 126 (D): 0.019 -0.334 0.820 -0.901 0.066 ----- RESID 127 (A): 1.038 -0.141 0.591 0.641 0.178 1.093 RESID 128 (S): 0.272 -0.135 -0.026 1.779 -0.521 0.114 RESID 129 (E): -0.606 -0.004 0.401 -0.149 0.471 ----- RESID 130 (N): -1.228 0.105 -2.020 0.533 -0.510 0.276 RESID 131 (P): ----- -0.173 -0.223 0.457 0.083 ----- RESID 132 (E): 0.445 0.202 -0.296 -0.307 -1.226 ----- RESID 133 (P): ----- -0.153 -0.416 0.516 -0.099 ----- RESID 134 (E): 5.091 1.206 0.131 -1.674 -1.189 ----- RESID 135 (T): 3.051 -0.054 0.955 0.416 0.666 -0.130 RESID 136 (E): -1.110 0.036 1.797 -0.491 1.331 ----- RESID 137 (S): 3.330 -0.647 -0.133 2.810 -4.299 1.044 RESID 138 (N): 1.616 -0.042 0.787 -0.121 -3.097 -0.310 RESID 139 (P): ----- -0.046 1.455 0.840 -0.882 ----- RESID 140 (W): -0.597 -0.009 1.568 0.800 1.622 -0.796 RESID 141 (V): 5.133 0.029 -0.769 -0.632 -0.117 0.925 RESID 142 (E): 1.288 -0.468 0.418 0.225 -0.018 ----- RESID 143 (Q): -4.704 0.253 0.502 0.052 -0.519 ----- RESID 144 (W): 5.282 -0.677 -0.623 2.068 -0.265 0.615 RESID 145 (G): 24.715 ----- 1.825 -0.636 ----- 0.000 RESID 146 (T): -3.801 0.188 -0.371 -1.473 1.279 -0.109 RESID 147 (L): -0.025 -0.068 -0.636 -0.745 0.228 -0.109 RESID 148 (L): 1.200 0.341 -1.189 -2.014 -0.951 -0.811 DATA CS_STAT_INFO N RMS: 3.882 ppm Count: 138 Average Difference: -1.303 +/- 3.671 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 161 Average Difference: 0.028 +/- 0.418 ppm DATA CS_STAT_INFO C RMS: 1.086 ppm Count: 147 Average Difference: -0.078 +/- 1.087 ppm DATA CS_STAT_INFO CA RMS: 8.375 ppm Count: 147 Average Difference: -0.961 +/- 8.348 ppm DATA CS_STAT_INFO CB RMS: 1.426 ppm Count: 133 Average Difference: 0.173 +/- 1.421 ppm DATA CS_STAT_INFO HN RMS: 0.706 ppm Count: 109 Average Difference: -0.086 +/- 0.704 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.257 4.257 4.855 -0.598 RESID 2 (A): C 173.331 173.331 174.614 -1.283 RESID 2 (A): CA 51.641 51.641 50.547 1.094 RESID 2 (A): CB 20.315 20.315 22.432 -2.117 RESID 3 (E): N 122.603 122.603 119.909 2.694 RESID 3 (E): HA 5.295 5.295 5.356 -0.061 RESID 3 (E): C 174.634 174.634 175.000 -0.366 RESID 3 (E): CA 55.952 55.952 55.184 0.768 RESID 3 (E): CB 31.825 31.825 32.837 -1.012 RESID 4 (I): N 121.108 121.108 125.552 -4.444 RESID 4 (I): HA 5.092 5.092 4.951 0.141 RESID 4 (I): C 175.485 175.485 175.378 0.107 RESID 4 (I): CA 59.930 59.930 57.798 2.132 RESID 4 (I): CB 43.739 43.739 39.061 4.678 RESID 4 (I): H 8.850 8.850 8.933 -0.083 RESID 5 (G): N 120.022 120.022 113.988 6.034 RESID 5 (G): C 171.252 171.252 172.244 -0.992 RESID 5 (G): CA 43.910 43.910 43.461 0.449 RESID 5 (G): H 8.366 8.366 8.549 -0.183 RESID 6 (I): N 127.376 127.376 125.433 1.943 RESID 6 (I): HA 5.249 5.249 4.677 0.572 RESID 6 (I): C 173.960 173.960 174.248 -0.288 RESID 6 (I): CA 60.061 60.061 59.957 0.104 RESID 6 (I): CB 38.103 38.103 38.582 -0.479 RESID 6 (I): H 9.039 9.039 8.529 0.510 RESID 7 (F): N 127.723 127.723 127.000 0.723 RESID 7 (F): HA 4.728 4.728 5.229 -0.501 RESID 7 (F): C 174.461 174.461 174.891 -0.430 RESID 7 (F): CA 58.422 58.422 56.644 1.778 RESID 7 (F): CB 42.067 42.067 40.983 1.083 RESID 7 (F): H 8.921 8.921 9.022 -0.101 RESID 8 (V): N 122.014 122.014 120.652 1.362 RESID 8 (V): HA 4.867 4.867 5.136 -0.269 RESID 8 (V): C 175.511 175.511 175.836 -0.325 RESID 8 (V): CA 62.310 62.310 60.125 2.185 RESID 8 (V): CB 34.160 34.160 35.027 -0.867 RESID 8 (V): H 7.255 7.255 8.428 -1.173 RESID 9 (G): N 117.003 117.003 114.343 2.660 RESID 9 (G): C 171.067 171.067 172.355 -1.288 RESID 9 (G): CA 44.730 44.730 44.506 0.224 RESID 9 (G): H 9.405 9.405 8.645 0.760 RESID 10 (T): N 117.936 117.936 118.763 -0.827 RESID 10 (T): HA 5.116 5.116 4.882 0.234 RESID 10 (T): C 171.636 171.636 173.502 -1.866 RESID 10 (T): CA 59.660 59.660 59.804 -0.144 RESID 10 (T): CB 71.876 71.876 71.000 0.876 RESID 10 (T): H 7.467 7.467 8.203 -0.736 RESID 11 (M): N 130.850 130.850 121.577 9.273 RESID 11 (M): HA 4.596 4.596 4.747 -0.151 RESID 11 (M): C 177.484 177.484 175.218 2.266 RESID 11 (M): CA 55.740 55.740 54.461 1.279 RESID 11 (M): CB 32.470 32.470 32.429 0.041 RESID 11 (M): H 11.078 11.078 9.009 2.069 RESID 12 (Y): N 119.681 119.681 118.267 1.414 RESID 12 (Y): HA 4.936 4.936 4.728 0.208 RESID 12 (Y): C 176.883 176.883 177.009 -0.126 RESID 12 (Y): CA 56.400 56.400 58.941 -2.541 RESID 12 (Y): CB 38.390 38.390 40.041 -1.651 RESID 12 (Y): H 8.626 8.626 7.955 0.671 RESID 13 (G): N 110.685 110.685 105.587 5.098 RESID 13 (G): C 176.800 176.800 174.771 2.029 RESID 13 (G): CA 46.048 46.048 45.482 0.566 RESID 13 (G): H 8.392 8.392 8.157 0.235 RESID 14 (N): N 130.657 130.657 120.519 10.138 RESID 14 (N): HA 4.432 4.432 4.455 -0.023 RESID 14 (N): C 178.769 178.769 176.734 2.035 RESID 14 (N): CA 58.504 58.504 56.622 1.882 RESID 14 (N): CB 38.367 38.367 38.750 -0.383 RESID 14 (N): H 11.051 11.051 8.749 2.302 RESID 15 (S): N 119.853 119.853 114.502 5.351 RESID 15 (S): HA 3.833 3.833 4.283 -0.450 RESID 15 (S): C 175.973 175.973 176.007 -0.034 RESID 15 (S): CA 62.590 62.590 60.378 2.212 RESID 15 (S): CB 63.883 63.883 63.210 0.673 RESID 15 (S): H 11.191 11.191 8.266 2.925 RESID 16 (L): N 119.295 119.295 123.988 -4.693 RESID 16 (L): HA 4.018 4.018 4.101 -0.083 RESID 16 (L): C 176.898 176.898 178.119 -1.221 RESID 16 (L): CA 57.352 57.352 57.393 -0.041 RESID 16 (L): CB 41.722 41.722 41.757 -0.035 RESID 16 (L): H 6.422 6.422 7.659 -1.237 RESID 17 (L): N 122.509 122.509 120.198 2.311 RESID 17 (L): HA 4.232 4.232 4.056 0.176 RESID 17 (L): C 179.688 179.688 178.672 1.016 RESID 17 (L): CA 58.723 58.723 58.109 0.614 RESID 17 (L): CB 40.829 40.829 41.461 -0.632 RESID 17 (L): H 7.549 7.549 8.016 -0.467 RESID 18 (V): N 118.755 118.755 117.686 1.069 RESID 18 (V): HA 3.289 3.289 3.614 -0.325 RESID 18 (V): C 178.607 178.607 177.710 0.897 RESID 18 (V): CA 67.060 67.060 66.089 0.971 RESID 18 (V): CB 31.220 31.220 31.409 -0.189 RESID 18 (V): H 7.888 7.888 7.241 0.647 RESID 19 (A): N 123.221 123.221 122.619 0.602 RESID 19 (A): HA 3.788 3.788 3.911 -0.123 RESID 19 (A): C 178.395 178.395 179.442 -1.047 RESID 19 (A): CA 55.590 55.590 55.493 0.097 RESID 19 (A): CB 20.480 20.480 17.908 2.572 RESID 19 (A): H 8.225 8.225 7.948 0.277 RESID 20 (E): N 119.581 119.581 118.719 0.862 RESID 20 (E): HA 4.033 4.033 3.893 0.140 RESID 20 (E): C 181.070 181.070 179.314 1.756 RESID 20 (E): CA 59.740 59.740 59.653 0.087 RESID 20 (E): CB 29.030 29.030 29.440 -0.410 RESID 21 (E): N 122.380 122.380 119.288 3.092 RESID 21 (E): HA 4.032 4.032 4.047 -0.015 RESID 21 (E): C 179.510 179.510 178.913 0.597 RESID 21 (E): CA 59.445 59.445 59.296 0.149 RESID 21 (E): CB 29.231 29.231 29.383 -0.152 RESID 22 (A): N 122.395 122.395 122.483 -0.088 RESID 22 (A): HA 4.059 4.059 3.988 0.071 RESID 22 (A): C 178.942 178.942 179.250 -0.308 RESID 22 (A): CA 54.750 54.750 55.597 -0.847 RESID 22 (A): CB 18.000 18.000 18.099 -0.099 RESID 22 (A): H 8.434 8.434 8.427 0.007 RESID 23 (E): N 120.013 120.013 118.977 1.036 RESID 23 (E): HA 3.426 3.426 3.920 -0.494 RESID 23 (E): C 178.413 178.413 178.669 -0.256 RESID 23 (E): CA 60.410 60.410 59.540 0.870 RESID 23 (E): CB 28.910 28.910 29.590 -0.680 RESID 24 (A): N 122.821 122.821 122.446 0.375 RESID 24 (A): HA 4.058 4.058 4.078 -0.020 RESID 24 (A): C 181.090 181.090 179.878 1.212 RESID 24 (A): CA 55.550 55.550 55.187 0.363 RESID 24 (A): CB 18.070 18.070 18.266 -0.196 RESID 24 (A): H 7.451 7.451 7.694 -0.243 RESID 25 (I): N 121.721 121.721 119.359 2.362 RESID 25 (I): HA 3.684 3.684 3.644 0.040 RESID 25 (I): C 178.484 178.484 178.239 0.245 RESID 25 (I): CA 65.173 65.173 66.034 -0.861 RESID 25 (I): CB 39.134 39.134 38.045 1.089 RESID 25 (I): H 7.683 7.683 8.291 -0.608 RESID 26 (L): N 120.008 120.008 120.645 -0.637 RESID 26 (L): HA 4.175 4.175 4.201 -0.026 RESID 26 (L): C 179.957 179.957 179.450 0.507 RESID 26 (L): CA 58.030 58.030 58.005 0.025 RESID 26 (L): CB 41.210 41.210 41.905 -0.695 RESID 26 (L): H 8.626 8.626 8.336 0.290 RESID 27 (T): N 118.391 118.391 116.036 2.355 RESID 27 (T): HA 4.545 4.545 4.214 0.331 RESID 27 (T): C 179.074 179.074 177.333 1.741 RESID 27 (T): CA 65.946 65.946 66.625 -0.679 RESID 27 (T): CB 68.620 68.620 68.490 0.131 RESID 27 (T): H 8.782 8.782 8.140 0.642 RESID 28 (A): N 126.965 126.965 123.676 3.289 RESID 28 (A): HA 4.212 4.212 4.163 0.049 RESID 28 (A): C 179.423 179.423 178.920 0.503 RESID 28 (A): CA 54.860 54.860 54.438 0.422 RESID 28 (A): CB 17.650 17.650 18.278 -0.628 RESID 28 (A): H 7.787 7.787 8.121 -0.334 RESID 29 (Q): N 116.223 116.223 115.424 0.799 RESID 29 (Q): HA 4.132 4.132 4.177 -0.045 RESID 29 (Q): C 176.526 176.526 176.522 0.004 RESID 29 (Q): CA 56.660 56.660 56.199 0.461 RESID 29 (Q): CB 29.336 29.336 29.305 0.031 RESID 29 (Q): H 7.359 7.359 7.920 -0.561 RESID 30 (G): N 106.607 106.607 105.214 1.393 RESID 30 (G): C 174.813 174.813 174.910 -0.097 RESID 30 (G): CA 44.470 44.470 44.807 -0.337 RESID 30 (G): H 7.900 7.900 7.488 0.412 RESID 31 (H): N 120.071 120.071 119.652 0.419 RESID 31 (H): HA 4.835 4.835 4.611 0.224 RESID 31 (H): C 174.690 174.690 174.116 0.574 RESID 31 (H): CA 55.940 55.940 56.174 -0.234 RESID 31 (H): CB 32.220 32.220 30.871 1.349 RESID 31 (H): H 7.556 7.556 7.883 -0.327 RESID 32 (K): N 122.416 122.416 119.045 3.371 RESID 32 (K): HA 4.729 4.729 4.688 0.041 RESID 32 (K): C 174.518 174.518 174.460 0.058 RESID 32 (K): CA 54.906 54.906 54.533 0.373 RESID 32 (K): CB 32.927 32.927 35.077 -2.150 RESID 33 (A): N 130.747 130.747 125.629 5.118 RESID 33 (A): HA 5.841 5.841 5.592 0.249 RESID 33 (A): C 175.582 175.582 175.881 -0.299 RESID 33 (A): CA 50.024 50.024 51.168 -1.144 RESID 33 (A): CB 22.439 22.439 22.310 0.129 RESID 33 (A): H 8.813 8.813 8.547 0.266 RESID 34 (T): N 117.711 117.711 116.558 1.153 RESID 34 (T): HA 4.360 4.360 4.605 -0.245 RESID 34 (T): C 171.283 171.283 173.074 -1.791 RESID 34 (T): CA 61.832 61.832 61.648 0.184 RESID 34 (T): CB 71.968 71.968 70.973 0.995 RESID 34 (T): H 7.793 7.793 8.402 -0.609 RESID 35 (V): N 127.185 127.185 125.566 1.619 RESID 35 (V): HA 4.159 4.159 4.305 -0.146 RESID 35 (V): C 174.646 174.646 175.395 -0.749 RESID 35 (V): CA 62.061 62.061 62.314 -0.253 RESID 35 (V): CB 32.673 32.673 32.050 0.623 RESID 35 (V): H 8.468 8.468 8.660 -0.192 RESID 36 (F): N 128.203 128.203 125.122 3.081 RESID 36 (F): HA 4.551 4.551 4.831 -0.280 RESID 36 (F): C 174.274 174.274 175.248 -0.974 RESID 36 (F): CA 57.868 57.868 56.911 0.957 RESID 36 (F): CB 40.423 40.423 40.531 -0.108 RESID 36 (F): H 9.135 9.135 8.934 0.201 RESID 37 (E): N 124.111 124.111 121.659 2.452 RESID 37 (E): HA 4.450 4.450 4.160 0.290 RESID 37 (E): C 176.015 176.015 175.935 0.080 RESID 37 (E): CA 55.617 55.617 57.739 -2.122 RESID 37 (E): CB 31.744 31.744 30.187 1.557 RESID 38 (D): N 121.124 121.124 119.433 1.691 RESID 38 (D): HA 4.897 4.897 5.219 -0.322 RESID 38 (D): C 174.013 174.013 174.152 -0.139 RESID 38 (D): CA 54.494 54.494 50.950 3.544 RESID 38 (D): CB 40.735 40.735 41.293 -0.558 RESID 39 (P): HA 4.646 4.646 4.801 -0.155 RESID 39 (P): C 176.323 176.323 176.175 0.148 RESID 39 (P): CA 63.233 63.233 62.989 0.244 RESID 39 (P): CB 34.473 34.473 34.053 0.420 RESID 40 (E): N 119.725 119.725 117.323 2.402 RESID 40 (E): HA 4.719 4.719 4.770 -0.051 RESID 40 (E): C 177.896 177.896 177.898 -0.002 RESID 40 (E): CA 53.830 53.830 54.510 -0.680 RESID 40 (E): CB 33.505 33.505 33.205 0.300 RESID 41 (L): N 124.500 124.500 123.021 1.479 RESID 41 (L): HA 3.899 3.899 4.031 -0.132 RESID 41 (L): C 178.785 178.785 177.969 0.816 RESID 41 (L): CA 58.544 58.544 59.065 -0.521 RESID 41 (L): CB 41.674 41.674 42.116 -0.442 RESID 41 (L): H 9.202 9.202 9.060 0.142 RESID 42 (S): N 111.207 111.207 113.560 -2.353 RESID 42 (S): HA 4.013 4.013 4.259 -0.246 RESID 42 (S): C 176.393 176.393 175.336 1.057 RESID 42 (S): CA 61.564 61.564 60.853 0.711 RESID 42 (S): CB 60.532 60.532 62.308 -1.776 RESID 42 (S): H 8.412 8.412 8.531 -0.119 RESID 43 (D): N 120.569 120.569 120.872 -0.303 RESID 43 (D): HA 4.460 4.460 4.652 -0.192 RESID 43 (D): C 176.219 176.219 176.562 -0.343 RESID 43 (D): CA 56.920 56.920 55.908 1.012 RESID 43 (D): CB 42.830 42.830 41.087 1.743 RESID 44 (W): N 119.197 119.197 121.735 -2.538 RESID 44 (W): HA 4.215 4.215 4.097 0.118 RESID 44 (W): C 177.212 177.212 178.222 -1.010 RESID 44 (W): CA 59.458 59.458 59.105 0.353 RESID 44 (W): CB 30.394 30.394 30.406 -0.012 RESID 44 (W): H 7.441 7.441 7.498 -0.057 RESID 45 (L): N 115.001 115.001 121.451 -6.450 RESID 45 (L): HA 4.175 4.175 4.084 0.091 RESID 45 (L): C 176.359 176.359 175.641 0.718 RESID 45 (L): CA 59.501 59.501 59.858 -0.357 RESID 45 (L): CB 39.363 39.363 39.527 -0.164 RESID 45 (L): H 7.590 7.590 8.642 -1.052 RESID 46 (P): HA 4.373 4.373 4.055 0.318 RESID 46 (P): C 176.821 176.821 177.748 -0.927 RESID 46 (P): CA 65.173 65.173 65.684 -0.511 RESID 46 (P): CB 31.628 31.628 31.031 0.597 RESID 47 (Y): N 114.318 114.318 113.810 0.508 RESID 47 (Y): HA 4.147 4.147 4.596 -0.449 RESID 47 (Y): C 175.807 175.807 177.423 -1.616 RESID 47 (Y): CA 59.193 59.193 58.106 1.087 RESID 47 (Y): CB 38.091 38.091 38.321 -0.230 RESID 47 (Y): H 8.276 8.276 8.113 0.163 RESID 48 (Q): N 117.482 117.482 119.809 -2.327 RESID 48 (Q): HA 3.875 3.875 3.951 -0.076 RESID 48 (Q): C 174.396 174.396 176.480 -2.084 RESID 48 (Q): CA 60.000 60.000 59.118 0.882 RESID 48 (Q): CB 30.961 30.961 28.488 2.473 RESID 48 (Q): H 7.313 7.313 7.531 -0.218 RESID 49 (D): N 115.298 115.298 115.659 -0.361 RESID 49 (D): HA 4.703 4.703 4.527 0.176 RESID 49 (D): C 176.365 176.365 175.797 0.568 RESID 49 (D): CA 51.804 51.804 54.788 -2.984 RESID 49 (D): CB 40.204 40.204 40.873 -0.669 RESID 50 (K): N 124.506 124.506 116.251 8.255 RESID 50 (K): HA 4.593 4.593 4.544 0.049 RESID 50 (K): C 173.073 173.073 175.165 -2.092 RESID 50 (K): CA 54.603 54.603 55.617 -1.014 RESID 50 (K): CB 33.504 33.504 35.258 -1.754 RESID 51 (Y): N 119.088 119.088 115.189 3.899 RESID 51 (Y): HA 6.079 6.079 5.516 0.563 RESID 51 (Y): C 175.893 175.893 175.049 0.844 RESID 51 (Y): CA 56.407 56.407 56.886 -0.479 RESID 51 (Y): CB 42.658 42.658 42.426 0.232 RESID 51 (Y): H 7.772 7.772 7.915 -0.143 RESID 52 (V): N 112.744 112.744 115.080 -2.336 RESID 52 (V): HA 5.485 5.485 5.434 0.051 RESID 52 (V): C 173.932 173.932 173.806 0.126 RESID 52 (V): CA 58.843 58.843 59.737 -0.894 RESID 52 (V): CB 36.318 36.318 36.254 0.064 RESID 52 (V): H 8.636 8.636 9.100 -0.464 RESID 53 (L): N 124.951 124.951 120.319 4.632 RESID 53 (L): HA 4.902 4.902 5.412 -0.510 RESID 53 (L): C 175.011 175.011 174.231 0.780 RESID 53 (L): CA 52.768 52.768 54.708 -1.940 RESID 53 (L): CB 45.254 45.254 46.163 -0.909 RESID 53 (L): H 9.163 9.163 8.891 0.272 RESID 54 (V): N 128.590 128.590 123.256 5.334 RESID 54 (V): HA 4.427 4.427 4.782 -0.355 RESID 54 (V): C 173.920 173.920 174.572 -0.652 RESID 54 (V): CA 62.000 62.000 60.521 1.479 RESID 54 (V): CB 32.659 32.659 33.625 -0.966 RESID 54 (V): H 8.635 8.635 8.948 -0.313 RESID 55 (V): N 128.366 128.366 127.758 0.608 RESID 55 (V): HA 5.130 5.130 4.855 0.275 RESID 55 (V): C 174.780 174.780 174.931 -0.151 RESID 55 (V): CA 59.759 59.759 61.457 -1.698 RESID 55 (V): CB 32.870 32.870 32.340 0.530 RESID 55 (V): H 8.592 8.592 8.963 -0.371 RESID 56 (T): N 117.480 117.480 123.013 -5.533 RESID 56 (T): HA 6.170 6.170 5.129 1.041 RESID 56 (T): C 172.940 172.940 173.105 -0.165 RESID 56 (T): CA 58.470 58.470 60.412 -1.942 RESID 56 (T): CB 70.116 70.116 71.752 -1.636 RESID 56 (T): H 8.400 8.400 8.056 0.344 RESID 57 (S): N 127.922 127.922 116.615 11.307 RESID 57 (S): HA 5.474 5.474 5.572 -0.098 RESID 57 (S): C 173.902 173.902 173.698 0.204 RESID 57 (S): CA 56.692 56.692 56.338 0.354 RESID 57 (S): CB 64.142 64.142 65.859 -1.718 RESID 57 (S): H 8.061 8.061 8.609 -0.548 RESID 58 (T): N 108.858 108.858 116.376 -7.518 RESID 58 (T): HA 4.441 4.441 5.108 -0.667 RESID 58 (T): C 172.910 172.910 174.411 -1.501 RESID 58 (T): CA 62.079 62.079 61.367 0.712 RESID 58 (T): CB 72.387 72.387 71.646 0.741 RESID 58 (T): H 6.312 6.312 8.275 -1.963 RESID 59 (T): N 122.985 122.985 114.244 8.741 RESID 59 (T): HA 3.349 3.349 4.508 -1.159 RESID 59 (T): C 172.660 172.660 174.663 -2.003 RESID 59 (T): CA 58.528 58.528 60.867 -2.340 RESID 59 (T): CB 69.981 69.981 71.744 -1.763 RESID 59 (T): H 8.799 8.799 8.586 0.213 RESID 60 (G): N 107.060 107.060 109.650 -2.590 RESID 60 (G): C 175.153 175.153 174.056 1.097 RESID 60 (G): CA 47.536 47.536 47.066 0.470 RESID 60 (G): H 8.141 8.141 8.566 -0.425 RESID 61 (Q): N 121.782 121.782 122.525 -0.743 RESID 61 (Q): HA 4.443 4.443 4.454 -0.011 RESID 61 (Q): C 175.766 175.766 175.316 0.450 RESID 61 (Q): CA 55.634 55.634 55.120 0.514 RESID 61 (Q): CB 27.455 27.455 30.550 -3.095 RESID 61 (Q): H 8.979 8.979 8.539 0.440 RESID 62 (G): N 107.952 107.952 108.476 -0.524 RESID 62 (G): C 173.048 173.048 173.480 -0.432 RESID 62 (G): CA 46.231 46.231 44.983 1.248 RESID 62 (G): H 8.212 8.212 8.421 -0.209 RESID 63 (D): N 120.902 120.902 120.860 0.042 RESID 63 (D): HA 4.626 4.626 4.833 -0.207 RESID 63 (D): C 175.914 175.914 175.928 -0.014 RESID 63 (D): CA 53.562 53.562 53.587 -0.025 RESID 63 (D): CB 43.298 43.298 43.185 0.113 RESID 64 (L): N 120.919 120.919 122.212 -1.293 RESID 64 (L): HA 4.270 4.270 4.251 0.019 RESID 64 (L): C 173.858 173.858 175.777 -1.919 RESID 64 (L): CA 52.798 52.798 54.523 -1.725 RESID 64 (L): CB 42.116 42.116 41.352 0.764 RESID 64 (L): H 8.228 8.228 8.328 -0.100 RESID 65 (P): HA 4.101 4.101 4.455 -0.354 RESID 65 (P): C 176.766 176.766 176.965 -0.199 RESID 65 (P): CA 62.595 62.595 62.018 0.577 RESID 65 (P): CB 32.509 32.509 32.822 -0.313 RESID 66 (D): N 122.708 122.708 122.095 0.613 RESID 66 (D): HA 4.163 4.163 4.360 -0.197 RESID 66 (D): C 178.411 178.411 177.065 1.346 RESID 66 (D): CA 57.800 57.800 56.207 1.593 RESID 66 (D): CB 40.476 40.476 40.639 -0.163 RESID 67 (S): N 112.123 112.123 113.076 -0.953 RESID 67 (S): HA 4.295 4.295 4.413 -0.118 RESID 67 (S): C 175.629 175.629 174.713 0.916 RESID 67 (S): CA 60.793 60.793 60.608 0.185 RESID 67 (S): CB 64.140 64.140 63.601 0.539 RESID 67 (S): H 8.516 8.516 8.046 0.470 RESID 68 (I): N 121.520 121.520 119.293 2.227 RESID 68 (I): HA 5.116 5.116 4.405 0.711 RESID 68 (I): C 174.838 174.838 175.503 -0.665 RESID 68 (I): CA 60.748 60.748 60.857 -0.109 RESID 68 (I): CB 43.018 43.018 39.560 3.458 RESID 68 (I): H 7.964 7.964 8.199 -0.235 RESID 69 (V): N 126.643 126.643 123.477 3.166 RESID 69 (V): HA 3.690 3.690 3.860 -0.170 RESID 69 (V): C 174.622 174.622 174.877 -0.255 RESID 69 (V): CA 68.856 68.856 68.863 -0.007 RESID 69 (V): CB 29.982 29.982 28.759 1.224 RESID 69 (V): H 7.385 7.385 7.740 -0.355 RESID 70 (P): HA 4.278 4.278 4.408 -0.130 RESID 70 (P): C 180.963 180.963 178.085 2.878 RESID 70 (P): CA 66.590 66.590 65.242 1.348 RESID 70 (P): CB 30.902 30.902 31.137 -0.235 RESID 71 (L): N 119.953 119.953 119.722 0.231 RESID 71 (L): HA 3.817 3.817 4.203 -0.386 RESID 71 (L): C 176.465 176.465 178.243 -1.778 RESID 71 (L): CA 158.320 158.320 57.080 101.240 RESID 71 (L): CB 41.354 41.354 41.533 -0.179 RESID 71 (L): H 7.927 7.927 7.731 0.196 RESID 72 (F): N 120.155 120.155 120.916 -0.761 RESID 72 (F): HA 3.179 3.179 3.726 -0.547 RESID 72 (F): C 176.121 176.121 177.333 -1.212 RESID 72 (F): CA 62.036 62.036 62.161 -0.125 RESID 72 (F): CB 39.907 39.907 39.300 0.607 RESID 72 (F): H 7.990 7.990 8.737 -0.747 RESID 73 (Q): N 116.352 116.352 117.209 -0.857 RESID 73 (Q): HA 3.539 3.539 3.869 -0.330 RESID 73 (Q): C 177.978 177.978 178.772 -0.794 RESID 73 (Q): CA 58.269 58.269 58.668 -0.399 RESID 73 (Q): CB 28.275 28.275 27.591 0.684 RESID 73 (Q): H 9.016 9.016 8.912 0.104 RESID 74 (G): N 107.774 107.774 108.600 -0.826 RESID 74 (G): C 175.863 175.863 176.172 -0.309 RESID 74 (G): CA 47.371 47.371 46.639 0.732 RESID 74 (G): H 8.024 8.024 7.575 0.449 RESID 75 (I): N 124.254 124.254 122.484 1.770 RESID 75 (I): HA 3.050 3.050 3.450 -0.400 RESID 75 (I): C 178.632 178.632 177.583 1.049 RESID 75 (I): CA 65.480 65.480 64.781 0.699 RESID 75 (I): CB 38.040 38.040 37.475 0.565 RESID 75 (I): H 8.212 8.212 7.946 0.266 RESID 76 (K): N 119.953 119.953 118.253 1.700 RESID 76 (K): HA 3.304 3.304 3.734 -0.430 RESID 76 (K): C 177.897 177.897 177.771 0.126 RESID 76 (K): CA 59.880 59.880 59.204 0.676 RESID 76 (K): CB 32.340 32.340 32.098 0.242 RESID 77 (D): N 115.846 115.846 115.411 0.435 RESID 77 (D): HA 4.485 4.485 4.689 -0.204 RESID 77 (D): C 178.849 178.849 176.999 1.850 RESID 77 (D): CA 56.370 56.370 54.829 1.541 RESID 77 (D): CB 41.310 41.310 41.687 -0.377 RESID 78 (S): N 113.177 113.177 114.787 -1.610 RESID 78 (S): HA 4.743 4.743 4.547 0.196 RESID 78 (S): C 174.649 174.649 173.916 0.733 RESID 78 (S): CA 64.730 64.730 58.780 5.950 RESID 78 (S): CB 60.090 60.090 64.257 -4.167 RESID 78 (S): H 8.277 8.277 8.246 0.031 RESID 79 (L): N 121.498 121.498 119.710 1.788 RESID 79 (L): HA 4.834 4.834 4.471 0.363 RESID 79 (L): C 176.270 176.270 176.449 -0.179 RESID 79 (L): CA 54.140 54.140 53.814 0.326 RESID 79 (L): CB 39.170 39.170 43.119 -3.949 RESID 79 (L): H 7.010 7.010 7.334 -0.324 RESID 80 (G): N 109.713 109.713 105.301 4.412 RESID 80 (G): C 173.710 173.710 173.769 -0.059 RESID 80 (G): CA 46.360 46.360 45.188 1.172 RESID 80 (G): H 7.500 7.500 8.600 -1.100 RESID 81 (F): N 122.163 122.163 120.511 1.652 RESID 81 (F): HA 5.052 5.052 4.628 0.424 RESID 81 (F): C 174.406 174.406 172.635 1.771 RESID 81 (F): CA 57.290 57.290 58.372 -1.082 RESID 81 (F): CB 40.680 40.680 41.432 -0.752 RESID 81 (F): H 8.005 8.005 7.787 0.218 RESID 82 (Q): N 126.999 126.999 125.057 1.942 RESID 82 (Q): HA 4.886 4.886 4.627 0.259 RESID 82 (Q): C 172.761 172.761 174.141 -1.380 RESID 82 (Q): CA 54.270 54.270 53.835 0.435 RESID 82 (Q): CB 32.570 32.570 29.815 2.755 RESID 82 (Q): H 9.563 9.563 8.816 0.747 RESID 83 (P): HA 4.374 4.374 4.482 -0.108 RESID 83 (P): C 178.201 178.201 176.256 1.945 RESID 83 (P): CA 63.796 63.796 64.393 -0.597 RESID 83 (P): CB 31.883 31.883 31.464 0.419 RESID 84 (N): N 117.556 117.556 114.371 3.185 RESID 84 (N): HA 4.782 4.782 4.570 0.212 RESID 84 (N): C 173.437 173.437 174.410 -0.973 RESID 84 (N): CA 52.580 52.580 52.714 -0.134 RESID 84 (N): CB 39.390 39.390 37.434 1.956 RESID 84 (N): H 8.535 8.535 8.240 0.295 RESID 85 (L): N 125.064 125.064 122.842 2.222 RESID 85 (L): HA 4.041 4.041 4.372 -0.331 RESID 85 (L): C 175.826 175.826 175.697 0.129 RESID 85 (L): CA 55.888 55.888 55.242 0.646 RESID 85 (L): CB 42.451 42.451 43.000 -0.549 RESID 85 (L): H 7.241 7.241 7.500 -0.259 RESID 86 (R): N 129.319 129.319 123.923 5.396 RESID 86 (R): HA 5.776 5.776 5.531 0.245 RESID 86 (R): C 175.521 175.521 175.441 0.080 RESID 86 (R): CA 54.547 54.547 54.830 -0.283 RESID 86 (R): CB 32.947 32.947 33.957 -1.010 RESID 87 (Y): N 118.245 118.245 119.573 -1.328 RESID 87 (Y): HA 6.749 6.749 6.195 0.554 RESID 87 (Y): C 172.904 172.904 173.851 -0.947 RESID 87 (Y): CA 55.258 55.258 56.328 -1.070 RESID 87 (Y): CB 44.978 44.978 41.467 3.511 RESID 87 (Y): H 8.870 8.870 8.263 0.607 RESID 88 (G): N 108.645 108.645 104.846 3.799 RESID 88 (G): C 172.706 172.706 171.767 0.939 RESID 88 (G): CA 43.718 43.718 44.358 -0.640 RESID 88 (G): H 8.960 8.960 8.264 0.696 RESID 89 (V): N 118.644 118.644 119.577 -0.933 RESID 89 (V): HA 5.062 5.062 4.790 0.272 RESID 89 (V): C 173.120 173.120 174.266 -1.146 RESID 89 (V): CA 60.900 60.900 61.485 -0.585 RESID 89 (V): CB 36.482 36.482 36.072 0.410 RESID 89 (V): H 7.542 7.542 8.594 -1.052 RESID 90 (I): N 125.753 125.753 125.325 0.428 RESID 90 (I): HA 3.872 3.872 4.324 -0.452 RESID 90 (I): C 172.415 172.415 174.327 -1.912 RESID 90 (I): CA 60.913 60.913 59.726 1.187 RESID 90 (I): CB 39.908 39.908 38.774 1.134 RESID 90 (I): H 8.791 8.791 8.852 -0.061 RESID 91 (A): N 130.575 130.575 129.953 0.622 RESID 91 (A): HA 5.085 5.085 5.312 -0.227 RESID 91 (A): C 174.101 174.101 175.267 -1.166 RESID 91 (A): CA 48.820 48.820 50.011 -1.191 RESID 91 (A): CB 22.050 22.050 21.261 0.789 RESID 91 (A): H 9.323 9.323 8.978 0.345 RESID 92 (L): N 125.621 125.621 121.868 3.753 RESID 92 (L): HA 4.746 4.746 5.104 -0.358 RESID 92 (L): C 178.320 178.320 175.338 2.982 RESID 92 (L): CA 56.910 56.910 53.673 3.237 RESID 92 (L): CB 43.450 43.450 45.786 -2.336 RESID 92 (L): H 8.038 8.038 8.273 -0.235 RESID 93 (G): N 112.841 112.841 111.044 1.797 RESID 93 (G): C 174.247 174.247 171.482 2.765 RESID 93 (G): CA 46.810 46.810 45.796 1.014 RESID 93 (G): H 8.693 8.693 8.764 -0.071 RESID 94 (D): N 123.084 123.084 119.908 3.176 RESID 94 (D): HA 5.598 5.598 5.437 0.161 RESID 94 (D): C 176.405 176.405 176.654 -0.249 RESID 94 (D): CA 54.740 54.740 53.776 0.964 RESID 94 (D): CB 43.760 43.760 44.353 -0.594 RESID 95 (S): N 126.113 126.113 119.016 7.097 RESID 95 (S): HA 3.913 3.913 4.283 -0.370 RESID 95 (S): C 175.379 175.379 175.230 0.149 RESID 95 (S): CA 60.450 60.450 60.052 0.398 RESID 95 (S): CB 61.450 61.450 62.983 -1.533 RESID 95 (S): H 9.350 9.350 9.579 -0.229 RESID 96 (S): N 120.350 120.350 115.399 4.951 RESID 96 (S): HA 4.095 4.095 4.206 -0.111 RESID 96 (S): C 174.154 174.154 173.805 0.349 RESID 96 (S): CA 60.532 60.532 60.185 0.347 RESID 96 (S): CB 62.714 62.714 63.086 -0.372 RESID 96 (S): H 9.232 9.232 8.318 0.914 RESID 97 (Y): N 121.261 121.261 117.536 3.725 RESID 97 (Y): HA 4.317 4.317 4.645 -0.328 RESID 97 (Y): C 175.741 175.741 175.769 -0.028 RESID 97 (Y): CA 57.308 57.308 56.879 0.429 RESID 97 (Y): CB 38.578 38.578 40.417 -1.839 RESID 97 (Y): H 7.867 7.867 7.529 0.338 RESID 98 (V): N 119.295 119.295 121.146 -1.851 RESID 98 (V): HA 3.880 3.880 3.842 0.038 RESID 98 (V): C 177.551 177.551 176.539 1.012 RESID 98 (V): CA 65.000 65.000 64.749 0.251 RESID 98 (V): CB 31.975 31.975 32.109 -0.135 RESID 98 (V): H 8.287 8.287 8.437 -0.150 RESID 99 (N): N 118.985 118.985 119.420 -0.435 RESID 99 (N): HA 5.057 5.057 4.881 0.176 RESID 99 (N): C 177.463 177.463 174.378 3.085 RESID 99 (N): CA 52.526 52.526 52.169 0.357 RESID 99 (N): CB 37.406 37.406 36.606 0.800 RESID 99 (N): H 8.312 8.312 8.444 -0.132 RESID 100 (F): N 127.036 127.036 122.966 4.070 RESID 100 (F): HA 5.103 5.103 4.359 0.744 RESID 100 (F): C 175.806 175.806 175.884 -0.078 RESID 100 (F): CA 57.180 57.180 58.930 -1.750 RESID 100 (F): CB 39.179 39.179 39.061 0.118 RESID 100 (F): H 8.144 8.144 7.668 0.476 RESID 101 (C): N 120.536 120.536 123.991 -3.455 RESID 101 (C): HA 3.505 3.505 3.676 -0.171 RESID 101 (C): C 175.061 175.061 175.562 -0.501 RESID 101 (C): CA 63.460 63.460 59.952 3.508 RESID 101 (C): CB 25.123 25.123 25.516 -0.393 RESID 101 (C): H 9.459 9.459 8.902 0.557 RESID 102 (N): N 115.763 115.763 119.201 -3.438 RESID 102 (N): HA 4.222 4.222 4.404 -0.182 RESID 102 (N): C 177.024 177.024 176.857 0.167 RESID 102 (N): CA 56.919 56.919 56.028 0.891 RESID 102 (N): CB 39.207 39.207 38.565 0.643 RESID 102 (N): H 7.188 7.188 8.278 -1.090 RESID 103 (G): N 109.259 109.259 105.993 3.266 RESID 103 (G): C 174.936 174.936 175.808 -0.872 RESID 103 (G): CA 46.868 46.868 46.795 0.073 RESID 103 (G): H 9.310 9.310 8.206 1.104 RESID 104 (G): N 107.133 107.133 109.557 -2.424 RESID 104 (G): C 174.918 174.918 176.026 -1.108 RESID 104 (G): CA 47.125 47.125 45.908 1.216 RESID 104 (G): H 6.864 6.864 7.625 -0.761 RESID 105 (K): N 120.477 120.477 123.268 -2.791 RESID 105 (K): HA 3.909 3.909 4.099 -0.190 RESID 105 (K): C 179.483 179.483 179.282 0.201 RESID 105 (K): CA 60.559 60.559 59.608 0.951 RESID 105 (K): CB 32.086 32.086 32.326 -0.240 RESID 106 (Q): N 119.776 119.776 117.848 1.928 RESID 106 (Q): HA 4.176 4.176 4.080 0.096 RESID 106 (Q): C 179.395 179.395 178.229 1.166 RESID 106 (Q): CA 59.116 59.116 59.041 0.075 RESID 106 (Q): CB 29.337 29.337 28.629 0.708 RESID 106 (Q): H 8.516 8.516 8.288 0.228 RESID 107 (F): N 123.271 123.271 120.482 2.789 RESID 107 (F): HA 4.212 4.212 4.380 -0.168 RESID 107 (F): C 178.316 178.316 177.250 1.066 RESID 107 (F): CA 62.570 62.570 60.961 1.609 RESID 107 (F): CB 39.919 39.919 39.243 0.676 RESID 107 (F): H 7.746 7.746 7.786 -0.040 RESID 108 (D): N 117.940 117.940 120.934 -2.994 RESID 108 (D): HA 4.377 4.377 4.456 -0.079 RESID 108 (D): C 177.416 177.416 178.337 -0.921 RESID 108 (D): CA 58.469 58.469 57.708 0.762 RESID 108 (D): CB 44.090 44.090 40.925 3.165 RESID 109 (A): N 118.985 118.985 122.248 -3.263 RESID 109 (A): HA 4.060 4.060 4.043 0.017 RESID 109 (A): C 180.599 180.599 179.378 1.221 RESID 109 (A): CA 55.118 55.118 55.244 -0.126 RESID 109 (A): CB 18.137 18.137 18.606 -0.469 RESID 109 (A): H 8.290 8.290 8.217 0.073 RESID 110 (L): N 120.842 120.842 119.759 1.083 RESID 110 (L): HA 4.086 4.086 3.742 0.344 RESID 110 (L): C 177.909 177.909 178.572 -0.663 RESID 110 (L): CA 57.797 57.797 57.801 -0.004 RESID 110 (L): CB 41.679 41.679 41.640 0.039 RESID 110 (L): H 7.749 7.749 7.851 -0.102 RESID 111 (L): N 117.658 117.658 117.072 0.586 RESID 111 (L): HA 3.713 3.713 3.666 0.047 RESID 111 (L): C 179.924 179.924 179.226 0.698 RESID 111 (L): CA 58.212 58.212 57.237 0.975 RESID 111 (L): CB 38.962 38.962 40.970 -2.008 RESID 111 (L): H 7.737 7.737 7.661 0.076 RESID 112 (Q): N 119.073 119.073 119.466 -0.393 RESID 112 (Q): HA 4.142 4.142 4.157 -0.015 RESID 112 (Q): C 181.257 181.257 179.183 2.074 RESID 112 (Q): CA 58.985 58.985 58.719 0.266 RESID 112 (Q): CB 29.368 29.368 28.316 1.052 RESID 112 (Q): H 8.462 8.462 8.108 0.354 RESID 113 (E): N 123.470 123.470 119.003 4.467 RESID 113 (E): HA 4.193 4.193 4.104 0.089 RESID 113 (E): C 178.068 178.068 177.105 0.963 RESID 113 (E): CA 59.243 59.243 58.127 1.116 RESID 113 (E): CB 29.288 29.288 29.384 -0.096 RESID 114 (Q): N 117.862 117.862 115.864 1.998 RESID 114 (Q): HA 4.599 4.599 4.564 0.035 RESID 114 (Q): C 174.545 174.545 175.507 -0.962 RESID 114 (Q): CA 56.487 56.487 54.388 2.099 RESID 114 (Q): CB 25.764 25.764 29.059 -3.295 RESID 114 (Q): H 7.510 7.510 7.372 0.138 RESID 115 (S): N 109.754 109.754 112.334 -2.580 RESID 115 (S): HA 4.193 4.193 4.097 0.096 RESID 115 (S): C 172.384 172.384 173.972 -1.588 RESID 115 (S): CA 60.405 60.405 59.969 0.436 RESID 115 (S): CB 61.365 61.365 61.737 -0.372 RESID 115 (S): H 7.942 7.942 8.320 -0.378 RESID 116 (A): N 121.647 121.647 123.656 -2.009 RESID 116 (A): HA 4.803 4.803 4.315 0.488 RESID 116 (A): C 176.827 176.827 177.181 -0.354 RESID 116 (A): CA 51.772 51.772 52.780 -1.008 RESID 116 (A): CB 21.370 21.370 19.674 1.696 RESID 116 (A): H 7.798 7.798 7.825 -0.027 RESID 117 (Q): N 118.679 118.679 120.587 -1.908 RESID 117 (Q): HA 4.611 4.611 4.556 0.055 RESID 117 (Q): C 173.863 173.863 175.243 -1.380 RESID 117 (Q): CA 54.672 54.672 54.231 0.441 RESID 117 (Q): CB 30.843 30.843 30.251 0.592 RESID 117 (Q): H 8.591 8.591 8.847 -0.256 RESID 118 (R): N 128.711 128.711 126.655 2.056 RESID 118 (R): HA 3.359 3.359 3.882 -0.523 RESID 118 (R): C 176.859 176.859 177.037 -0.178 RESID 118 (R): CA 56.149 56.149 56.614 -0.465 RESID 118 (R): CB 30.320 30.320 30.458 -0.138 RESID 119 (V): N 132.609 132.609 126.734 5.875 RESID 119 (V): HA 4.128 4.128 4.153 -0.025 RESID 119 (V): C 176.801 176.801 174.231 2.570 RESID 119 (V): CA 62.278 62.278 61.882 0.396 RESID 119 (V): CB 32.689 32.689 30.146 2.542 RESID 119 (V): H 9.568 9.568 8.758 0.810 RESID 120 (G): N 116.879 116.879 106.370 10.509 RESID 120 (G): C 172.806 172.806 172.187 0.619 RESID 120 (G): CA 44.087 44.087 44.949 -0.862 RESID 120 (G): H 8.771 8.771 7.349 1.422 RESID 121 (E): N 119.353 119.353 119.232 0.121 RESID 121 (E): HA 4.671 4.671 4.806 -0.135 RESID 121 (E): C 177.354 177.354 175.648 1.706 RESID 121 (E): CA 54.568 54.568 55.001 -0.433 RESID 121 (E): CB 31.658 31.658 33.574 -1.916 RESID 122 (M): N 123.600 123.600 123.606 -0.006 RESID 122 (M): HA 4.469 4.469 4.704 -0.235 RESID 122 (M): C 175.555 175.555 175.670 -0.115 RESID 122 (M): CA 56.925 56.925 56.217 0.708 RESID 122 (M): CB 34.256 34.256 33.287 0.969 RESID 122 (M): H 8.917 8.917 8.679 0.238 RESID 123 (L): N 130.351 130.351 127.861 2.490 RESID 123 (L): HA 4.348 4.348 4.484 -0.136 RESID 123 (L): C 173.492 173.492 174.637 -1.145 RESID 123 (L): CA 53.800 53.800 53.833 -0.033 RESID 123 (L): CB 41.185 41.185 42.857 -1.672 RESID 123 (L): H 7.667 7.667 8.409 -0.742 RESID 124 (L): N 127.925 127.925 126.341 1.584 RESID 124 (L): HA 5.059 5.059 4.681 0.378 RESID 124 (L): C 176.395 176.395 176.347 0.048 RESID 124 (L): CA 54.190 54.190 53.219 0.971 RESID 124 (L): CB 41.240 41.240 41.923 -0.683 RESID 124 (L): H 8.385 8.385 8.314 0.071 RESID 125 (I): N 125.353 125.353 123.917 1.436 RESID 125 (I): HA 4.168 4.168 4.086 0.082 RESID 125 (I): C 173.620 173.620 174.882 -1.262 RESID 125 (I): CA 61.563 61.563 61.688 -0.125 RESID 125 (I): CB 39.350 39.350 39.179 0.171 RESID 125 (I): H 8.991 8.991 8.545 0.446 RESID 126 (D): N 126.912 126.912 127.175 -0.263 RESID 126 (D): HA 5.057 5.057 5.404 -0.347 RESID 126 (D): C 177.281 177.281 176.381 0.900 RESID 126 (D): CA 51.650 51.650 52.877 -1.226 RESID 126 (D): CB 42.040 42.040 43.328 -1.288 RESID 127 (A): N 131.253 131.253 130.578 0.675 RESID 127 (A): HA 4.319 4.319 4.291 0.028 RESID 127 (A): C 178.727 178.727 178.787 -0.060 RESID 127 (A): CA 54.820 54.820 54.785 0.035 RESID 127 (A): CB 19.130 19.130 19.193 -0.063 RESID 127 (A): H 10.021 10.021 9.084 0.937 RESID 128 (S): N 111.765 111.765 113.737 -1.972 RESID 128 (S): HA 4.208 4.208 4.213 -0.005 RESID 128 (S): C 174.873 174.873 176.566 -1.693 RESID 128 (S): CA 62.010 62.010 61.179 0.831 RESID 128 (S): CB 63.330 63.330 63.276 0.054 RESID 128 (S): H 8.402 8.402 8.360 0.042 RESID 129 (E): N 119.983 119.983 120.040 -0.057 RESID 129 (E): HA 4.474 4.474 4.156 0.318 RESID 129 (E): C 176.030 176.030 176.525 -0.495 RESID 129 (E): CA 56.407 56.407 57.702 -1.295 RESID 129 (E): CB 32.430 32.430 30.602 1.829 RESID 130 (N): N 116.806 116.806 116.132 0.674 RESID 130 (N): HA 5.245 5.245 5.038 0.207 RESID 130 (N): C 171.685 171.685 173.487 -1.802 RESID 130 (N): CA 51.020 51.020 50.505 0.514 RESID 130 (N): CB 40.180 40.180 39.345 0.835 RESID 130 (N): H 8.440 8.440 7.963 0.477 RESID 131 (P): HA 4.564 4.564 4.457 0.107 RESID 131 (P): C 176.382 176.382 176.376 0.006 RESID 131 (P): CA 63.853 63.853 63.463 0.390 RESID 131 (P): CB 32.247 32.247 32.073 0.174 RESID 132 (E): N 120.155 120.155 119.403 0.752 RESID 132 (E): HA 5.107 5.107 4.788 0.319 RESID 132 (E): C 174.629 174.629 175.239 -0.610 RESID 132 (E): CA 53.055 53.055 53.237 -0.182 RESID 132 (E): CB 29.318 29.318 28.969 0.349 RESID 133 (P): HA 4.000 4.000 4.183 -0.182 RESID 133 (P): C 177.798 177.798 178.295 -0.497 RESID 133 (P): CA 65.684 65.684 65.151 0.533 RESID 133 (P): CB 31.833 31.833 31.697 0.136 RESID 134 (E): N 123.048 123.048 117.573 5.475 RESID 134 (E): HA 5.300 5.300 4.046 1.254 RESID 134 (E): C 178.429 178.429 178.437 -0.008 RESID 134 (E): CA 57.494 57.494 59.239 -1.744 RESID 134 (E): CB 26.760 26.760 28.211 -1.451 RESID 135 (T): N 113.971 113.971 110.178 3.793 RESID 135 (T): HA 4.176 4.176 4.232 -0.056 RESID 135 (T): C 176.490 176.490 175.520 0.970 RESID 135 (T): CA 64.979 64.979 64.420 0.559 RESID 135 (T): CB 69.064 69.064 68.466 0.599 RESID 135 (T): H 8.025 8.025 8.179 -0.154 RESID 136 (E): N 119.297 119.297 120.194 -0.897 RESID 136 (E): HA 4.600 4.600 4.577 0.023 RESID 136 (E): C 178.528 178.528 176.347 2.181 RESID 136 (E): CA 56.407 56.407 55.620 0.787 RESID 136 (E): CB 32.221 32.221 30.903 1.318 RESID 137 (S): N 117.339 117.339 111.691 5.648 RESID 137 (S): HA 4.019 4.019 4.621 -0.602 RESID 137 (S): C 175.727 175.727 175.575 0.152 RESID 137 (S): CA 62.337 62.337 58.754 3.583 RESID 137 (S): CB 61.527 61.527 65.083 -3.556 RESID 137 (S): H 8.905 8.905 7.799 1.106 RESID 138 (N): N 124.278 124.278 122.850 1.428 RESID 138 (N): HA 4.621 4.621 4.605 0.016 RESID 138 (N): C 175.787 175.787 174.753 1.034 RESID 138 (N): CA 57.690 57.690 57.755 -0.065 RESID 138 (N): CB 34.196 34.196 37.220 -3.024 RESID 138 (N): H 8.481 8.481 8.849 -0.368 RESID 139 (P): HA 4.469 4.469 4.526 -0.057 RESID 139 (P): C 180.133 180.133 178.676 1.457 RESID 139 (P): CA 65.698 65.698 64.806 0.891 RESID 139 (P): CB 30.591 30.591 31.463 -0.872 RESID 140 (W): N 120.294 120.294 120.688 -0.394 RESID 140 (W): HA 4.341 4.341 4.385 -0.043 RESID 140 (W): C 179.336 179.336 177.656 1.680 RESID 140 (W): CA 62.303 62.303 61.398 0.905 RESID 140 (W): CB 30.884 30.884 29.361 1.523 RESID 140 (W): H 7.067 7.067 7.843 -0.776 RESID 141 (V): N 123.735 123.735 118.242 5.493 RESID 141 (V): HA 3.763 3.763 3.673 0.090 RESID 141 (V): C 177.493 177.493 178.511 -1.018 RESID 141 (V): CA 66.720 66.720 66.936 -0.216 RESID 141 (V): CB 31.420 31.420 31.113 0.307 RESID 141 (V): H 9.699 9.699 8.795 0.904 RESID 142 (E): N 120.710 120.710 120.027 0.683 RESID 142 (E): HA 3.752 3.752 3.990 -0.238 RESID 142 (E): C 178.906 178.906 178.965 -0.059 RESID 142 (E): CA 59.516 59.516 59.638 -0.122 RESID 142 (E): CB 29.579 29.579 29.480 0.099 RESID 143 (Q): N 115.452 115.452 120.758 -5.306 RESID 143 (Q): HA 4.333 4.333 4.013 0.320 RESID 143 (Q): C 177.691 177.691 177.499 0.192 RESID 143 (Q): CA 59.232 59.232 59.472 -0.240 RESID 143 (Q): CB 28.564 28.564 28.890 -0.326 RESID 144 (W): N 127.610 127.610 122.259 5.351 RESID 144 (W): HA 3.355 3.355 4.043 -0.688 RESID 144 (W): C 178.191 178.191 178.884 -0.693 RESID 144 (W): CA 62.853 62.853 60.728 2.125 RESID 144 (W): CB 28.564 28.564 28.801 -0.237 RESID 144 (W): H 9.263 9.263 8.677 0.586 RESID 145 (G): N 129.700 129.700 104.791 24.909 RESID 145 (G): C 177.335 177.335 175.256 2.079 RESID 145 (G): CA 46.801 46.801 47.044 -0.243 RESID 145 (G): H 8.841 8.841 8.817 0.024 RESID 146 (T): N 111.360 111.360 113.435 -2.075 RESID 146 (T): HA 4.329 4.329 4.106 0.223 RESID 146 (T): C 175.550 175.550 175.468 0.082 RESID 146 (T): CA 63.380 63.380 64.661 -1.281 RESID 146 (T): CB 69.764 69.764 68.662 1.102 RESID 146 (T): H 7.543 7.543 7.644 -0.101 RESID 147 (L): N 121.255 121.255 119.962 1.293 RESID 147 (L): HA 4.070 4.070 4.243 -0.173 RESID 147 (L): C 177.137 177.137 176.505 0.632 RESID 147 (L): CA 54.603 54.603 54.552 0.051 RESID 147 (L): CB 41.165 41.165 42.648 -1.483 RESID 147 (L): H 7.471 7.471 7.333 0.138 RESID 148 (L): N 117.751 117.751 120.870 -3.119 RESID 148 (L): HA 3.726 3.726 3.851 -0.125 RESID 148 (L): C 175.594 175.594 176.655 -1.061 RESID 148 (L): CA 53.829 53.829 54.661 -0.832 RESID 148 (L): CB 39.700 39.700 40.934 -1.234 RESID 148 (L): H 6.483 6.483 7.194 -0.711 N HA C CA CB H RESID 3 (E): 2.694 -0.061 -0.366 0.768 -1.012 ----- RESID 4 (I): -4.444 0.141 0.107 2.132 4.678 -0.083 RESID 5 (G): 6.034 ----- -0.992 0.449 ----- -0.183 RESID 6 (I): 1.943 0.572 -0.288 0.104 -0.479 0.510 RESID 7 (F): 0.723 -0.501 -0.430 1.778 1.083 -0.101 RESID 8 (V): 1.362 -0.269 -0.325 2.185 -0.867 -1.173 RESID 9 (G): 2.660 ----- -1.288 0.224 ----- 0.760 RESID 10 (T): -0.827 0.234 -1.866 -0.144 0.876 -0.736 RESID 11 (M): 9.273 -0.151 2.266 1.279 0.041 2.069 RESID 12 (Y): 1.414 0.208 -0.126 -2.541 -1.651 0.671 RESID 13 (G): 5.098 ----- 2.029 0.566 ----- 0.235 RESID 14 (N): 10.138 -0.023 2.035 1.882 -0.383 2.302 RESID 15 (S): 5.351 -0.450 -0.034 2.212 0.673 2.925 RESID 16 (L): -4.693 -0.083 -1.221 -0.041 -0.035 -1.237 RESID 17 (L): 2.311 0.176 1.016 0.614 -0.632 -0.467 RESID 18 (V): 1.069 -0.325 0.897 0.971 -0.189 0.647 RESID 19 (A): 0.602 -0.123 -1.047 0.097 2.572 0.277 RESID 20 (E): 0.862 0.140 1.756 0.087 -0.410 ----- RESID 21 (E): 3.092 -0.015 0.597 0.149 -0.152 ----- RESID 22 (A): -0.088 0.071 -0.308 -0.847 -0.099 0.007 RESID 23 (E): 1.036 -0.494 -0.256 0.870 -0.680 ----- RESID 24 (A): 0.375 -0.020 1.212 0.363 -0.196 -0.243 RESID 25 (I): 2.362 0.040 0.245 -0.861 1.089 -0.608 RESID 26 (L): -0.637 -0.026 0.507 0.025 -0.695 0.290 RESID 27 (T): 2.355 0.331 1.741 -0.679 0.131 0.642 RESID 28 (A): 3.289 0.049 0.503 0.422 -0.628 -0.334 RESID 29 (Q): 0.799 -0.045 0.004 0.461 0.031 -0.561 RESID 30 (G): 1.393 ----- -0.097 -0.337 ----- 0.412 RESID 31 (H): 0.419 0.224 0.574 -0.234 1.349 -0.327 RESID 32 (K): 3.371 0.041 0.058 0.373 -2.150 ----- RESID 33 (A): 5.118 0.249 -0.299 -1.144 0.129 0.266 RESID 34 (T): 1.153 -0.245 -1.791 0.184 0.995 -0.609 RESID 35 (V): 1.619 -0.146 -0.749 -0.253 0.623 -0.192 RESID 36 (F): 3.081 -0.280 -0.974 0.957 -0.108 0.201 RESID 37 (E): 2.452 0.290 0.080 -2.122 1.557 ----- RESID 38 (D): 1.691 -0.322 -0.139 3.544 -0.558 ----- RESID 39 (P): ----- -0.155 0.148 0.244 0.420 ----- RESID 40 (E): 2.402 -0.051 -0.002 -0.680 0.300 ----- RESID 41 (L): 1.479 -0.132 0.816 -0.521 -0.442 0.142 RESID 42 (S): -2.353 -0.246 1.057 0.711 -1.776 -0.119 RESID 43 (D): -0.303 -0.192 -0.343 1.012 1.743 ----- RESID 44 (W): -2.538 0.118 -1.010 0.353 -0.012 -0.057 RESID 45 (L): -6.450 0.091 0.718 -0.357 -0.164 -1.052 RESID 46 (P): ----- 0.318 -0.927 -0.511 0.597 ----- RESID 47 (Y): 0.508 -0.449 -1.616 1.087 -0.230 0.163 RESID 48 (Q): -2.327 -0.076 -2.084 0.882 2.473 -0.218 RESID 49 (D): -0.361 0.176 0.568 -2.984 -0.669 ----- RESID 50 (K): 8.255 0.049 -2.092 -1.014 -1.754 ----- RESID 51 (Y): 3.899 0.563 0.844 -0.479 0.232 -0.143 RESID 52 (V): -2.336 0.051 0.126 -0.894 0.064 -0.464 RESID 53 (L): 4.632 -0.510 0.780 -1.940 -0.909 0.272 RESID 54 (V): 5.334 -0.355 -0.652 1.479 -0.966 -0.313 RESID 55 (V): 0.608 0.275 -0.151 -1.698 0.530 -0.371 RESID 56 (T): -5.533 1.041 -0.165 -1.942 -1.636 0.344 RESID 57 (S): 11.307 -0.098 0.204 0.354 -1.718 -0.548 RESID 58 (T): -7.518 -0.667 -1.501 0.712 0.741 -1.963 RESID 59 (T): 8.741 -1.159 -2.003 -2.340 -1.763 0.213 RESID 60 (G): -2.590 ----- 1.097 0.470 ----- -0.425 RESID 61 (Q): -0.743 -0.011 0.450 0.514 -3.095 0.440 RESID 62 (G): -0.524 ----- -0.432 1.248 ----- -0.209 RESID 63 (D): 0.042 -0.207 -0.014 -0.025 0.113 ----- RESID 64 (L): -1.293 0.019 -1.919 -1.725 0.764 -0.100 RESID 65 (P): ----- -0.354 -0.199 0.577 -0.313 ----- RESID 66 (D): 0.613 -0.197 1.346 1.593 -0.163 ----- RESID 67 (S): -0.953 -0.118 0.916 0.185 0.539 0.470 RESID 68 (I): 2.227 0.711 -0.665 -0.109 3.458 -0.235 RESID 69 (V): 3.166 -0.170 -0.255 -0.007 1.224 -0.355 RESID 70 (P): ----- -0.130 2.878 1.348 -0.235 ----- RESID 71 (L): 0.231 -0.386 -1.778 101.240 -0.179 0.196 RESID 72 (F): -0.761 -0.547 -1.212 -0.125 0.607 -0.747 RESID 73 (Q): -0.857 -0.330 -0.794 -0.399 0.684 0.104 RESID 74 (G): -0.826 ----- -0.309 0.732 ----- 0.449 RESID 75 (I): 1.770 -0.400 1.049 0.699 0.565 0.266 RESID 76 (K): 1.700 -0.430 0.126 0.676 0.242 ----- RESID 77 (D): 0.435 -0.204 1.850 1.541 -0.377 ----- RESID 78 (S): -1.610 0.196 0.733 5.950 -4.167 0.031 RESID 79 (L): 1.788 0.363 -0.179 0.326 -3.949 -0.324 RESID 80 (G): 4.412 ----- -0.059 1.172 ----- -1.100 RESID 81 (F): 1.652 0.424 1.771 -1.082 -0.752 0.218 RESID 82 (Q): 1.942 0.259 -1.380 0.435 2.755 0.747 RESID 83 (P): ----- -0.108 1.945 -0.597 0.419 ----- RESID 84 (N): 3.185 0.212 -0.973 -0.134 1.956 0.295 RESID 85 (L): 2.222 -0.331 0.129 0.646 -0.549 -0.259 RESID 86 (R): 5.396 0.245 0.080 -0.283 -1.010 ----- RESID 87 (Y): -1.328 0.554 -0.947 -1.070 3.511 0.607 RESID 88 (G): 3.799 ----- 0.939 -0.640 ----- 0.696 RESID 89 (V): -0.933 0.272 -1.146 -0.585 0.410 -1.052 RESID 90 (I): 0.428 -0.452 -1.912 1.187 1.134 -0.061 RESID 91 (A): 0.622 -0.227 -1.166 -1.191 0.789 0.345 RESID 92 (L): 3.753 -0.358 2.982 3.237 -2.336 -0.235 RESID 93 (G): 1.797 ----- 2.765 1.014 ----- -0.071 RESID 94 (D): 3.176 0.161 -0.249 0.964 -0.594 ----- RESID 95 (S): 7.097 -0.370 0.149 0.398 -1.533 -0.229 RESID 96 (S): 4.951 -0.111 0.349 0.347 -0.372 0.914 RESID 97 (Y): 3.725 -0.328 -0.028 0.429 -1.839 0.338 RESID 98 (V): -1.851 0.038 1.012 0.251 -0.135 -0.150 RESID 99 (N): -0.435 0.176 3.085 0.357 0.800 -0.132 RESID 100 (F): 4.070 0.744 -0.078 -1.750 0.118 0.476 RESID 101 (C): -3.455 -0.171 -0.501 3.508 -0.393 0.557 RESID 102 (N): -3.438 -0.182 0.167 0.891 0.643 -1.090 RESID 103 (G): 3.266 ----- -0.872 0.073 ----- 1.104 RESID 104 (G): -2.424 ----- -1.108 1.216 ----- -0.761 RESID 105 (K): -2.791 -0.190 0.201 0.951 -0.240 ----- RESID 106 (Q): 1.928 0.096 1.166 0.075 0.708 0.228 RESID 107 (F): 2.789 -0.168 1.066 1.609 0.676 -0.040 RESID 108 (D): -2.994 -0.079 -0.921 0.762 3.165 ----- RESID 109 (A): -3.263 0.017 1.221 -0.126 -0.469 0.073 RESID 110 (L): 1.083 0.344 -0.663 -0.004 0.039 -0.102 RESID 111 (L): 0.586 0.047 0.698 0.975 -2.008 0.076 RESID 112 (Q): -0.393 -0.015 2.074 0.266 1.052 0.354 RESID 113 (E): 4.467 0.089 0.963 1.116 -0.096 ----- RESID 114 (Q): 1.998 0.035 -0.962 2.099 -3.295 0.138 RESID 115 (S): -2.580 0.096 -1.588 0.436 -0.372 -0.378 RESID 116 (A): -2.009 0.488 -0.354 -1.008 1.696 -0.027 RESID 117 (Q): -1.908 0.055 -1.380 0.441 0.592 -0.256 RESID 118 (R): 2.056 -0.523 -0.178 -0.465 -0.138 ----- RESID 119 (V): 5.875 -0.025 2.570 0.396 2.542 0.810 RESID 120 (G): 10.509 ----- 0.619 -0.862 ----- 1.422 RESID 121 (E): 0.121 -0.135 1.706 -0.433 -1.916 ----- RESID 122 (M): -0.006 -0.235 -0.115 0.708 0.969 0.238 RESID 123 (L): 2.490 -0.136 -1.145 -0.033 -1.672 -0.742 RESID 124 (L): 1.584 0.378 0.048 0.971 -0.683 0.071 RESID 125 (I): 1.436 0.082 -1.262 -0.125 0.171 0.446 RESID 126 (D): -0.263 -0.347 0.900 -1.226 -1.288 ----- RESID 127 (A): 0.675 0.028 -0.060 0.035 -0.063 0.937 RESID 128 (S): -1.972 -0.005 -1.693 0.831 0.054 0.042 RESID 129 (E): -0.057 0.318 -0.495 -1.295 1.829 ----- RESID 130 (N): 0.674 0.207 -1.802 0.514 0.835 0.477 RESID 131 (P): ----- 0.107 0.006 0.390 0.174 ----- RESID 132 (E): 0.752 0.319 -0.610 -0.182 0.349 ----- RESID 133 (P): ----- -0.182 -0.497 0.533 0.136 ----- RESID 134 (E): 5.475 1.254 -0.008 -1.744 -1.451 ----- RESID 135 (T): 3.793 -0.056 0.970 0.559 0.599 -0.154 RESID 136 (E): -0.897 0.023 2.181 0.787 1.318 ----- RESID 137 (S): 5.648 -0.602 0.152 3.583 -3.556 1.106 RESID 138 (N): 1.428 0.016 1.034 -0.065 -3.024 -0.368 RESID 139 (P): ----- -0.057 1.457 0.891 -0.872 ----- RESID 140 (W): -0.394 -0.043 1.680 0.905 1.523 -0.776 RESID 141 (V): 5.493 0.090 -1.018 -0.216 0.307 0.904 RESID 142 (E): 0.683 -0.238 -0.059 -0.122 0.099 ----- RESID 143 (Q): -5.306 0.320 0.192 -0.240 -0.326 ----- RESID 144 (W): 5.351 -0.688 -0.693 2.125 -0.237 0.586 RESID 145 (G): 24.909 ----- 2.079 -0.243 ----- 0.024 RESID 146 (T): -2.075 0.223 0.082 -1.281 1.102 -0.101 RESID 147 (L): 1.293 -0.173 0.632 0.051 -1.483 0.138 RESID 148 (L): -3.119 -0.125 -1.061 -0.832 -1.234 -0.711 DATA CS_STAT_INFO N RMS: 4.080 ppm Count: 138 Average Difference: -1.438 +/- 3.832 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 161 Average Difference: 0.009 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 1.152 ppm Count: 147 Average Difference: -0.063 +/- 1.154 ppm DATA CS_STAT_INFO CA RMS: 8.441 ppm Count: 147 Average Difference: -0.960 +/- 8.415 ppm DATA CS_STAT_INFO CB RMS: 1.416 ppm Count: 133 Average Difference: 0.059 +/- 1.420 ppm DATA CS_STAT_INFO HN RMS: 0.685 ppm Count: 109 Average Difference: -0.059 +/- 0.685 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.257 4.257 4.940 -0.683 RESID 2 (A): C 173.331 173.331 174.747 -1.416 RESID 2 (A): CA 51.641 51.641 51.020 0.621 RESID 2 (A): CB 20.315 20.315 22.711 -2.396 RESID 3 (E): N 122.603 122.603 118.403 4.200 RESID 3 (E): HA 5.295 5.295 5.250 0.045 RESID 3 (E): C 174.634 174.634 175.131 -0.497 RESID 3 (E): CA 55.952 55.952 55.428 0.524 RESID 3 (E): CB 31.825 31.825 32.199 -0.374 RESID 4 (I): N 121.108 121.108 123.845 -2.737 RESID 4 (I): HA 5.092 5.092 4.953 0.139 RESID 4 (I): C 175.485 175.485 175.406 0.079 RESID 4 (I): CA 59.930 59.930 57.977 1.953 RESID 4 (I): CB 43.739 43.739 39.196 4.543 RESID 4 (I): H 8.850 8.850 9.025 -0.175 RESID 5 (G): N 120.022 120.022 113.372 6.650 RESID 5 (G): C 171.252 171.252 172.187 -0.935 RESID 5 (G): CA 43.910 43.910 43.242 0.667 RESID 5 (G): H 8.366 8.366 8.072 0.294 RESID 6 (I): N 127.376 127.376 125.546 1.830 RESID 6 (I): HA 5.249 5.249 4.616 0.633 RESID 6 (I): C 173.960 173.960 174.395 -0.435 RESID 6 (I): CA 60.061 60.061 59.915 0.146 RESID 6 (I): CB 38.103 38.103 38.058 0.045 RESID 6 (I): H 9.039 9.039 8.413 0.626 RESID 7 (F): N 127.723 127.723 126.718 1.005 RESID 7 (F): HA 4.728 4.728 5.159 -0.430 RESID 7 (F): C 174.461 174.461 174.934 -0.473 RESID 7 (F): CA 58.422 58.422 56.874 1.548 RESID 7 (F): CB 42.067 42.067 40.594 1.473 RESID 7 (F): H 8.921 8.921 8.901 0.020 RESID 8 (V): N 122.014 122.014 120.779 1.235 RESID 8 (V): HA 4.867 4.867 5.087 -0.220 RESID 8 (V): C 175.511 175.511 175.989 -0.478 RESID 8 (V): CA 62.310 62.310 60.245 2.065 RESID 8 (V): CB 34.160 34.160 34.902 -0.742 RESID 8 (V): H 7.255 7.255 8.627 -1.372 RESID 9 (G): N 117.003 117.003 115.074 1.929 RESID 9 (G): C 171.067 171.067 172.623 -1.556 RESID 9 (G): CA 44.730 44.730 44.769 -0.039 RESID 9 (G): H 9.405 9.405 8.596 0.809 RESID 10 (T): N 117.936 117.936 118.004 -0.068 RESID 10 (T): HA 5.116 5.116 5.105 0.011 RESID 10 (T): C 171.636 171.636 173.343 -1.707 RESID 10 (T): CA 59.660 59.660 59.518 0.142 RESID 10 (T): CB 71.876 71.876 71.602 0.274 RESID 10 (T): H 7.467 7.467 7.837 -0.370 RESID 11 (M): N 130.850 130.850 121.464 9.386 RESID 11 (M): HA 4.596 4.596 4.544 0.052 RESID 11 (M): C 177.484 177.484 175.424 2.060 RESID 11 (M): CA 55.740 55.740 56.097 -0.357 RESID 11 (M): CB 32.470 32.470 34.365 -1.895 RESID 11 (M): H 11.078 11.078 8.905 2.173 RESID 12 (Y): N 119.681 119.681 116.500 3.181 RESID 12 (Y): HA 4.936 4.936 4.814 0.122 RESID 12 (Y): C 176.883 176.883 176.424 0.459 RESID 12 (Y): CA 56.400 56.400 57.497 -1.097 RESID 12 (Y): CB 38.390 38.390 39.320 -0.930 RESID 12 (Y): H 8.626 8.626 7.872 0.754 RESID 13 (G): N 110.685 110.685 108.553 2.132 RESID 13 (G): C 176.800 176.800 175.360 1.440 RESID 13 (G): CA 46.048 46.048 45.312 0.736 RESID 13 (G): H 8.392 8.392 8.043 0.349 RESID 14 (N): N 130.657 130.657 120.394 10.263 RESID 14 (N): HA 4.432 4.432 4.509 -0.077 RESID 14 (N): C 178.769 178.769 177.300 1.469 RESID 14 (N): CA 58.504 58.504 56.335 2.169 RESID 14 (N): CB 38.367 38.367 38.422 -0.055 RESID 14 (N): H 11.051 11.051 8.547 2.504 RESID 15 (S): N 119.853 119.853 115.188 4.665 RESID 15 (S): HA 3.833 3.833 4.215 -0.382 RESID 15 (S): C 175.973 175.973 175.869 0.104 RESID 15 (S): CA 62.590 62.590 60.473 2.117 RESID 15 (S): CB 63.883 63.883 63.137 0.746 RESID 15 (S): H 11.191 11.191 7.918 3.273 RESID 16 (L): N 119.295 119.295 123.939 -4.644 RESID 16 (L): HA 4.018 4.018 4.095 -0.077 RESID 16 (L): C 176.898 176.898 178.068 -1.170 RESID 16 (L): CA 57.352 57.352 57.182 0.170 RESID 16 (L): CB 41.722 41.722 41.724 -0.002 RESID 16 (L): H 6.422 6.422 7.611 -1.189 RESID 17 (L): N 122.509 122.509 119.625 2.884 RESID 17 (L): HA 4.232 4.232 4.048 0.184 RESID 17 (L): C 179.688 179.688 178.455 1.233 RESID 17 (L): CA 58.723 58.723 58.020 0.702 RESID 17 (L): CB 40.829 40.829 41.475 -0.646 RESID 17 (L): H 7.549 7.549 7.816 -0.267 RESID 18 (V): N 118.755 118.755 118.274 0.481 RESID 18 (V): HA 3.289 3.289 3.577 -0.288 RESID 18 (V): C 178.607 178.607 177.677 0.930 RESID 18 (V): CA 67.060 67.060 66.348 0.712 RESID 18 (V): CB 31.220 31.220 31.319 -0.099 RESID 18 (V): H 7.888 7.888 7.497 0.391 RESID 19 (A): N 123.221 123.221 122.519 0.702 RESID 19 (A): HA 3.788 3.788 3.906 -0.118 RESID 19 (A): C 178.395 178.395 179.481 -1.086 RESID 19 (A): CA 55.590 55.590 55.471 0.119 RESID 19 (A): CB 20.480 20.480 17.903 2.577 RESID 19 (A): H 8.225 8.225 7.571 0.654 RESID 20 (E): N 119.581 119.581 118.762 0.819 RESID 20 (E): HA 4.033 4.033 3.896 0.137 RESID 20 (E): C 181.070 181.070 179.366 1.704 RESID 20 (E): CA 59.740 59.740 59.690 0.050 RESID 20 (E): CB 29.030 29.030 29.458 -0.428 RESID 21 (E): N 122.380 122.380 119.053 3.327 RESID 21 (E): HA 4.032 4.032 4.078 -0.046 RESID 21 (E): C 179.510 179.510 178.940 0.570 RESID 21 (E): CA 59.445 59.445 59.063 0.382 RESID 21 (E): CB 29.231 29.231 29.265 -0.034 RESID 22 (A): N 122.395 122.395 122.947 -0.552 RESID 22 (A): HA 4.059 4.059 3.992 0.067 RESID 22 (A): C 178.942 178.942 179.208 -0.266 RESID 22 (A): CA 54.750 54.750 55.596 -0.846 RESID 22 (A): CB 18.000 18.000 18.086 -0.086 RESID 22 (A): H 8.434 8.434 8.520 -0.086 RESID 23 (E): N 120.013 120.013 119.021 0.992 RESID 23 (E): HA 3.426 3.426 3.921 -0.495 RESID 23 (E): C 178.413 178.413 178.705 -0.292 RESID 23 (E): CA 60.410 60.410 59.532 0.878 RESID 23 (E): CB 28.910 28.910 29.592 -0.682 RESID 24 (A): N 122.821 122.821 122.587 0.234 RESID 24 (A): HA 4.058 4.058 4.064 -0.006 RESID 24 (A): C 181.090 181.090 179.855 1.235 RESID 24 (A): CA 55.550 55.550 55.186 0.364 RESID 24 (A): CB 18.070 18.070 18.233 -0.163 RESID 24 (A): H 7.451 7.451 7.675 -0.224 RESID 25 (I): N 121.721 121.721 119.282 2.439 RESID 25 (I): HA 3.684 3.684 3.629 0.055 RESID 25 (I): C 178.484 178.484 178.096 0.388 RESID 25 (I): CA 65.173 65.173 66.024 -0.851 RESID 25 (I): CB 39.134 39.134 38.040 1.094 RESID 25 (I): H 7.683 7.683 8.202 -0.519 RESID 26 (L): N 120.008 120.008 120.147 -0.139 RESID 26 (L): HA 4.175 4.175 4.141 0.034 RESID 26 (L): C 179.957 179.957 179.393 0.564 RESID 26 (L): CA 58.030 58.030 58.199 -0.169 RESID 26 (L): CB 41.210 41.210 41.843 -0.633 RESID 26 (L): H 8.626 8.626 8.390 0.236 RESID 27 (T): N 118.391 118.391 116.324 2.067 RESID 27 (T): HA 4.545 4.545 4.258 0.287 RESID 27 (T): C 179.074 179.074 177.329 1.745 RESID 27 (T): CA 65.946 65.946 66.631 -0.685 RESID 27 (T): CB 68.620 68.620 68.517 0.103 RESID 27 (T): H 8.782 8.782 8.302 0.480 RESID 28 (A): N 126.965 126.965 123.730 3.235 RESID 28 (A): HA 4.212 4.212 4.149 0.063 RESID 28 (A): C 179.423 179.423 178.884 0.539 RESID 28 (A): CA 54.860 54.860 54.439 0.421 RESID 28 (A): CB 17.650 17.650 18.218 -0.568 RESID 28 (A): H 7.787 7.787 8.124 -0.337 RESID 29 (Q): N 116.223 116.223 115.354 0.869 RESID 29 (Q): HA 4.132 4.132 4.143 -0.011 RESID 29 (Q): C 176.526 176.526 176.529 -0.003 RESID 29 (Q): CA 56.660 56.660 56.266 0.394 RESID 29 (Q): CB 29.336 29.336 29.273 0.063 RESID 29 (Q): H 7.359 7.359 7.774 -0.415 RESID 30 (G): N 106.607 106.607 104.962 1.645 RESID 30 (G): C 174.813 174.813 174.850 -0.037 RESID 30 (G): CA 44.470 44.470 44.670 -0.201 RESID 30 (G): H 7.900 7.900 7.511 0.389 RESID 31 (H): N 120.071 120.071 120.463 -0.392 RESID 31 (H): HA 4.835 4.835 4.598 0.237 RESID 31 (H): C 174.690 174.690 174.178 0.512 RESID 31 (H): CA 55.940 55.940 56.302 -0.362 RESID 31 (H): CB 32.220 32.220 30.750 1.470 RESID 31 (H): H 7.556 7.556 7.814 -0.258 RESID 32 (K): N 122.416 122.416 121.468 0.948 RESID 32 (K): HA 4.729 4.729 4.417 0.312 RESID 32 (K): C 174.518 174.518 174.833 -0.315 RESID 32 (K): CA 54.906 54.906 56.430 -1.524 RESID 32 (K): CB 32.927 32.927 33.655 -0.728 RESID 33 (A): N 130.747 130.747 127.075 3.672 RESID 33 (A): HA 5.841 5.841 5.591 0.250 RESID 33 (A): C 175.582 175.582 176.098 -0.516 RESID 33 (A): CA 50.024 50.024 50.969 -0.945 RESID 33 (A): CB 22.439 22.439 22.524 -0.085 RESID 33 (A): H 8.813 8.813 8.482 0.331 RESID 34 (T): N 117.711 117.711 117.466 0.245 RESID 34 (T): HA 4.360 4.360 4.607 -0.247 RESID 34 (T): C 171.283 171.283 173.283 -2.000 RESID 34 (T): CA 61.832 61.832 61.797 0.035 RESID 34 (T): CB 71.968 71.968 71.080 0.888 RESID 34 (T): H 7.793 7.793 8.184 -0.391 RESID 35 (V): N 127.185 127.185 126.503 0.682 RESID 35 (V): HA 4.159 4.159 4.238 -0.079 RESID 35 (V): C 174.646 174.646 175.276 -0.630 RESID 35 (V): CA 62.061 62.061 62.627 -0.566 RESID 35 (V): CB 32.673 32.673 32.382 0.291 RESID 35 (V): H 8.468 8.468 8.690 -0.222 RESID 36 (F): N 128.203 128.203 125.737 2.466 RESID 36 (F): HA 4.551 4.551 4.867 -0.316 RESID 36 (F): C 174.274 174.274 175.111 -0.837 RESID 36 (F): CA 57.868 57.868 57.003 0.865 RESID 36 (F): CB 40.423 40.423 40.927 -0.504 RESID 36 (F): H 9.135 9.135 8.937 0.198 RESID 37 (E): N 124.111 124.111 121.529 2.582 RESID 37 (E): HA 4.450 4.450 4.232 0.218 RESID 37 (E): C 176.015 176.015 175.967 0.048 RESID 37 (E): CA 55.617 55.617 57.264 -1.647 RESID 37 (E): CB 31.744 31.744 30.321 1.423 RESID 38 (D): N 121.124 121.124 119.889 1.235 RESID 38 (D): HA 4.897 4.897 5.225 -0.328 RESID 38 (D): C 174.013 174.013 174.229 -0.216 RESID 38 (D): CA 54.494 54.494 50.975 3.519 RESID 38 (D): CB 40.735 40.735 41.231 -0.496 RESID 39 (P): HA 4.646 4.646 4.774 -0.128 RESID 39 (P): C 176.323 176.323 175.851 0.472 RESID 39 (P): CA 63.233 63.233 63.170 0.063 RESID 39 (P): CB 34.473 34.473 33.847 0.626 RESID 40 (E): N 119.725 119.725 118.681 1.044 RESID 40 (E): HA 4.719 4.719 4.618 0.101 RESID 40 (E): C 177.896 177.896 178.033 -0.137 RESID 40 (E): CA 53.830 53.830 53.998 -0.168 RESID 40 (E): CB 33.505 33.505 33.125 0.380 RESID 41 (L): N 124.500 124.500 123.721 0.779 RESID 41 (L): HA 3.899 3.899 3.977 -0.078 RESID 41 (L): C 178.785 178.785 178.170 0.615 RESID 41 (L): CA 58.544 58.544 58.180 0.364 RESID 41 (L): CB 41.674 41.674 41.929 -0.255 RESID 41 (L): H 9.202 9.202 8.943 0.259 RESID 42 (S): N 111.207 111.207 112.110 -0.903 RESID 42 (S): HA 4.013 4.013 4.239 -0.226 RESID 42 (S): C 176.393 176.393 175.226 1.167 RESID 42 (S): CA 61.564 61.564 60.476 1.088 RESID 42 (S): CB 60.532 60.532 62.456 -1.924 RESID 42 (S): H 8.412 8.412 8.378 0.034 RESID 43 (D): N 120.569 120.569 121.457 -0.888 RESID 43 (D): HA 4.460 4.460 4.618 -0.158 RESID 43 (D): C 176.219 176.219 176.460 -0.241 RESID 43 (D): CA 56.920 56.920 55.477 1.442 RESID 43 (D): CB 42.830 42.830 40.878 1.952 RESID 44 (W): N 119.197 119.197 121.676 -2.479 RESID 44 (W): HA 4.215 4.215 4.138 0.076 RESID 44 (W): C 177.212 177.212 177.940 -0.728 RESID 44 (W): CA 59.458 59.458 58.617 0.841 RESID 44 (W): CB 30.394 30.394 30.054 0.340 RESID 44 (W): H 7.441 7.441 7.230 0.211 RESID 45 (L): N 115.001 115.001 121.606 -6.605 RESID 45 (L): HA 4.175 4.175 4.065 0.110 RESID 45 (L): C 176.359 176.359 175.743 0.616 RESID 45 (L): CA 59.501 59.501 59.801 -0.300 RESID 45 (L): CB 39.363 39.363 39.688 -0.325 RESID 45 (L): H 7.590 7.590 8.588 -0.998 RESID 46 (P): HA 4.373 4.373 4.193 0.180 RESID 46 (P): C 176.821 176.821 176.968 -0.147 RESID 46 (P): CA 65.173 65.173 65.148 0.025 RESID 46 (P): CB 31.628 31.628 31.135 0.493 RESID 47 (Y): N 114.318 114.318 115.575 -1.257 RESID 47 (Y): HA 4.147 4.147 4.657 -0.510 RESID 47 (Y): C 175.807 175.807 177.529 -1.722 RESID 47 (Y): CA 59.193 59.193 58.950 0.243 RESID 47 (Y): CB 38.091 38.091 39.730 -1.639 RESID 47 (Y): H 8.276 8.276 7.849 0.427 RESID 48 (Q): N 117.482 117.482 121.238 -3.756 RESID 48 (Q): HA 3.875 3.875 3.812 0.063 RESID 48 (Q): C 174.396 174.396 176.888 -2.492 RESID 48 (Q): CA 60.000 60.000 58.870 1.130 RESID 48 (Q): CB 30.961 30.961 27.686 3.275 RESID 48 (Q): H 7.313 7.313 8.032 -0.719 RESID 49 (D): N 115.298 115.298 117.262 -1.964 RESID 49 (D): HA 4.703 4.703 4.476 0.227 RESID 49 (D): C 176.365 176.365 176.001 0.364 RESID 49 (D): CA 51.804 51.804 54.487 -2.683 RESID 49 (D): CB 40.204 40.204 40.724 -0.520 RESID 50 (K): N 124.506 124.506 117.410 7.096 RESID 50 (K): HA 4.593 4.593 4.482 0.111 RESID 50 (K): C 173.073 173.073 175.372 -2.299 RESID 50 (K): CA 54.603 54.603 55.322 -0.719 RESID 50 (K): CB 33.504 33.504 34.361 -0.857 RESID 51 (Y): N 119.088 119.088 115.737 3.351 RESID 51 (Y): HA 6.079 6.079 5.362 0.717 RESID 51 (Y): C 175.893 175.893 175.020 0.873 RESID 51 (Y): CA 56.407 56.407 57.214 -0.806 RESID 51 (Y): CB 42.658 42.658 42.654 0.004 RESID 51 (Y): H 7.772 7.772 7.863 -0.091 RESID 52 (V): N 112.744 112.744 115.375 -2.631 RESID 52 (V): HA 5.485 5.485 5.246 0.239 RESID 52 (V): C 173.932 173.932 173.741 0.191 RESID 52 (V): CA 58.843 58.843 59.571 -0.728 RESID 52 (V): CB 36.318 36.318 36.053 0.265 RESID 52 (V): H 8.636 8.636 8.980 -0.344 RESID 53 (L): N 124.951 124.951 120.506 4.445 RESID 53 (L): HA 4.902 4.902 5.443 -0.541 RESID 53 (L): C 175.011 175.011 174.158 0.853 RESID 53 (L): CA 52.768 52.768 54.569 -1.801 RESID 53 (L): CB 45.254 45.254 46.162 -0.908 RESID 53 (L): H 9.163 9.163 8.933 0.230 RESID 54 (V): N 128.590 128.590 123.610 4.980 RESID 54 (V): HA 4.427 4.427 4.898 -0.471 RESID 54 (V): C 173.920 173.920 174.646 -0.726 RESID 54 (V): CA 62.000 62.000 61.353 0.647 RESID 54 (V): CB 32.659 32.659 34.269 -1.610 RESID 54 (V): H 8.635 8.635 8.851 -0.216 RESID 55 (V): N 128.366 128.366 127.590 0.776 RESID 55 (V): HA 5.130 5.130 4.923 0.207 RESID 55 (V): C 174.780 174.780 175.004 -0.224 RESID 55 (V): CA 59.759 59.759 60.959 -1.200 RESID 55 (V): CB 32.870 32.870 31.798 1.072 RESID 55 (V): H 8.592 8.592 8.973 -0.381 RESID 56 (T): N 117.480 117.480 123.513 -6.033 RESID 56 (T): HA 6.170 6.170 4.997 1.173 RESID 56 (T): C 172.940 172.940 173.134 -0.194 RESID 56 (T): CA 58.470 58.470 60.941 -2.471 RESID 56 (T): CB 70.116 70.116 71.729 -1.613 RESID 56 (T): H 8.400 8.400 8.397 0.003 RESID 57 (S): N 127.922 127.922 117.489 10.433 RESID 57 (S): HA 5.474 5.474 5.584 -0.110 RESID 57 (S): C 173.902 173.902 173.916 -0.014 RESID 57 (S): CA 56.692 56.692 56.389 0.303 RESID 57 (S): CB 64.142 64.142 66.167 -2.025 RESID 57 (S): H 8.061 8.061 9.146 -1.085 RESID 58 (T): N 108.858 108.858 115.819 -6.961 RESID 58 (T): HA 4.441 4.441 5.085 -0.644 RESID 58 (T): C 172.910 172.910 174.183 -1.273 RESID 58 (T): CA 62.079 62.079 61.530 0.549 RESID 58 (T): CB 72.387 72.387 70.948 1.440 RESID 58 (T): H 6.312 6.312 8.277 -1.965 RESID 59 (T): N 122.985 122.985 116.007 6.978 RESID 59 (T): HA 3.349 3.349 4.553 -1.204 RESID 59 (T): C 172.660 172.660 173.908 -1.248 RESID 59 (T): CA 58.528 58.528 60.522 -1.994 RESID 59 (T): CB 69.981 69.981 71.166 -1.185 RESID 59 (T): H 8.799 8.799 8.880 -0.081 RESID 60 (G): N 107.060 107.060 109.678 -2.618 RESID 60 (G): C 175.153 175.153 174.622 0.531 RESID 60 (G): CA 47.536 47.536 46.666 0.870 RESID 60 (G): H 8.141 8.141 8.801 -0.660 RESID 61 (Q): N 121.782 121.782 115.026 6.756 RESID 61 (Q): HA 4.443 4.443 3.895 0.548 RESID 61 (Q): C 175.766 175.766 176.208 -0.442 RESID 61 (Q): CA 55.634 55.634 56.148 -0.514 RESID 61 (Q): CB 27.455 27.455 27.648 -0.193 RESID 61 (Q): H 8.979 8.979 8.370 0.609 RESID 62 (G): N 107.952 107.952 104.889 3.063 RESID 62 (G): C 173.048 173.048 173.204 -0.156 RESID 62 (G): CA 46.231 46.231 44.776 1.454 RESID 62 (G): H 8.212 8.212 8.198 0.014 RESID 63 (D): N 120.902 120.902 119.958 0.944 RESID 63 (D): HA 4.626 4.626 4.955 -0.329 RESID 63 (D): C 175.914 175.914 175.032 0.882 RESID 63 (D): CA 53.562 53.562 51.376 2.186 RESID 63 (D): CB 43.298 43.298 44.257 -0.959 RESID 64 (L): N 120.919 120.919 122.003 -1.084 RESID 64 (L): HA 4.270 4.270 4.287 -0.017 RESID 64 (L): C 173.858 173.858 175.509 -1.651 RESID 64 (L): CA 52.798 52.798 54.011 -1.213 RESID 64 (L): CB 42.116 42.116 41.753 0.363 RESID 64 (L): H 8.228 8.228 8.260 -0.032 RESID 65 (P): HA 4.101 4.101 4.484 -0.383 RESID 65 (P): C 176.766 176.766 176.874 -0.108 RESID 65 (P): CA 62.595 62.595 61.870 0.725 RESID 65 (P): CB 32.509 32.509 32.995 -0.486 RESID 66 (D): N 122.708 122.708 121.851 0.857 RESID 66 (D): HA 4.163 4.163 4.326 -0.163 RESID 66 (D): C 178.411 178.411 177.150 1.261 RESID 66 (D): CA 57.800 57.800 56.271 1.529 RESID 66 (D): CB 40.476 40.476 40.546 -0.070 RESID 67 (S): N 112.123 112.123 113.005 -0.882 RESID 67 (S): HA 4.295 4.295 4.206 0.089 RESID 67 (S): C 175.629 175.629 174.646 0.983 RESID 67 (S): CA 60.793 60.793 60.681 0.112 RESID 67 (S): CB 64.140 64.140 63.462 0.678 RESID 67 (S): H 8.516 8.516 8.322 0.194 RESID 68 (I): N 121.520 121.520 118.927 2.593 RESID 68 (I): HA 5.116 5.116 4.352 0.764 RESID 68 (I): C 174.838 174.838 175.606 -0.768 RESID 68 (I): CA 60.748 60.748 60.803 -0.055 RESID 68 (I): CB 43.018 43.018 38.996 4.022 RESID 68 (I): H 7.964 7.964 7.915 0.049 RESID 69 (V): N 126.643 126.643 123.453 3.190 RESID 69 (V): HA 3.690 3.690 3.895 -0.205 RESID 69 (V): C 174.622 174.622 174.872 -0.250 RESID 69 (V): CA 68.856 68.856 69.570 -0.714 RESID 69 (V): CB 29.982 29.982 29.369 0.613 RESID 69 (V): H 7.385 7.385 7.633 -0.248 RESID 70 (P): HA 4.278 4.278 4.299 -0.021 RESID 70 (P): C 180.963 180.963 178.813 2.150 RESID 70 (P): CA 66.590 66.590 65.932 0.658 RESID 70 (P): CB 30.902 30.902 31.191 -0.289 RESID 71 (L): N 119.953 119.953 119.531 0.422 RESID 71 (L): HA 3.817 3.817 3.998 -0.181 RESID 71 (L): C 176.465 176.465 178.786 -2.321 RESID 71 (L): CA 158.320 158.320 57.636 100.684 RESID 71 (L): CB 41.354 41.354 41.943 -0.589 RESID 71 (L): H 7.927 7.927 7.668 0.259 RESID 72 (F): N 120.155 120.155 119.589 0.566 RESID 72 (F): HA 3.179 3.179 3.827 -0.648 RESID 72 (F): C 176.121 176.121 177.314 -1.193 RESID 72 (F): CA 62.036 62.036 61.309 0.727 RESID 72 (F): CB 39.907 39.907 39.032 0.875 RESID 72 (F): H 7.990 7.990 8.631 -0.641 RESID 73 (Q): N 116.352 116.352 117.142 -0.790 RESID 73 (Q): HA 3.539 3.539 3.762 -0.223 RESID 73 (Q): C 177.978 177.978 178.513 -0.535 RESID 73 (Q): CA 58.269 58.269 58.304 -0.035 RESID 73 (Q): CB 28.275 28.275 28.230 0.045 RESID 73 (Q): H 9.016 9.016 8.809 0.207 RESID 74 (G): N 107.774 107.774 108.562 -0.788 RESID 74 (G): C 175.863 175.863 176.216 -0.353 RESID 74 (G): CA 47.371 47.371 46.873 0.498 RESID 74 (G): H 8.024 8.024 7.869 0.155 RESID 75 (I): N 124.254 124.254 121.965 2.289 RESID 75 (I): HA 3.050 3.050 3.448 -0.398 RESID 75 (I): C 178.632 178.632 177.262 1.370 RESID 75 (I): CA 65.480 65.480 65.187 0.293 RESID 75 (I): CB 38.040 38.040 37.403 0.637 RESID 75 (I): H 8.212 8.212 8.376 -0.164 RESID 76 (K): N 119.953 119.953 119.788 0.165 RESID 76 (K): HA 3.304 3.304 3.724 -0.420 RESID 76 (K): C 177.897 177.897 178.563 -0.666 RESID 76 (K): CA 59.880 59.880 59.855 0.025 RESID 76 (K): CB 32.340 32.340 31.990 0.350 RESID 77 (D): N 115.846 115.846 117.071 -1.225 RESID 77 (D): HA 4.485 4.485 4.446 0.039 RESID 77 (D): C 178.849 178.849 178.175 0.674 RESID 77 (D): CA 56.370 56.370 56.353 0.017 RESID 77 (D): CB 41.310 41.310 41.119 0.191 RESID 78 (S): N 113.177 113.177 113.602 -0.425 RESID 78 (S): HA 4.743 4.743 4.543 0.200 RESID 78 (S): C 174.649 174.649 174.566 0.083 RESID 78 (S): CA 64.730 64.730 58.987 5.743 RESID 78 (S): CB 60.090 60.090 64.741 -4.651 RESID 78 (S): H 8.277 8.277 8.178 0.099 RESID 79 (L): N 121.498 121.498 123.024 -1.526 RESID 79 (L): HA 4.834 4.834 4.284 0.550 RESID 79 (L): C 176.270 176.270 178.184 -1.914 RESID 79 (L): CA 54.140 54.140 56.684 -2.544 RESID 79 (L): CB 39.170 39.170 42.571 -3.401 RESID 79 (L): H 7.010 7.010 7.532 -0.522 RESID 80 (G): N 109.713 109.713 107.400 2.313 RESID 80 (G): C 173.710 173.710 173.680 0.030 RESID 80 (G): CA 46.360 46.360 46.721 -0.361 RESID 80 (G): H 7.500 7.500 8.154 -0.654 RESID 81 (F): N 122.163 122.163 120.482 1.681 RESID 81 (F): HA 5.052 5.052 4.947 0.105 RESID 81 (F): C 174.406 174.406 172.859 1.547 RESID 81 (F): CA 57.290 57.290 57.659 -0.369 RESID 81 (F): CB 40.680 40.680 41.903 -1.223 RESID 81 (F): H 8.005 8.005 7.969 0.036 RESID 82 (Q): N 126.999 126.999 123.466 3.533 RESID 82 (Q): HA 4.886 4.886 4.538 0.348 RESID 82 (Q): C 172.761 172.761 173.013 -0.252 RESID 82 (Q): CA 54.270 54.270 53.583 0.687 RESID 82 (Q): CB 32.570 32.570 32.013 0.557 RESID 82 (Q): H 9.563 9.563 8.499 1.064 RESID 83 (P): HA 4.374 4.374 4.540 -0.166 RESID 83 (P): C 178.201 178.201 176.983 1.218 RESID 83 (P): CA 63.796 63.796 63.595 0.201 RESID 83 (P): CB 31.883 31.883 32.292 -0.409 RESID 84 (N): N 117.556 117.556 116.263 1.293 RESID 84 (N): HA 4.782 4.782 4.694 0.088 RESID 84 (N): C 173.437 173.437 174.823 -1.386 RESID 84 (N): CA 52.580 52.580 52.464 0.116 RESID 84 (N): CB 39.390 39.390 39.081 0.308 RESID 84 (N): H 8.535 8.535 8.617 -0.082 RESID 85 (L): N 125.064 125.064 123.336 1.728 RESID 85 (L): HA 4.041 4.041 4.169 -0.128 RESID 85 (L): C 175.826 175.826 175.845 -0.019 RESID 85 (L): CA 55.888 55.888 56.084 -0.196 RESID 85 (L): CB 42.451 42.451 42.217 0.234 RESID 85 (L): H 7.241 7.241 7.826 -0.585 RESID 86 (R): N 129.319 129.319 125.746 3.573 RESID 86 (R): HA 5.776 5.776 5.475 0.301 RESID 86 (R): C 175.521 175.521 175.664 -0.143 RESID 86 (R): CA 54.547 54.547 54.764 -0.216 RESID 86 (R): CB 32.947 32.947 33.654 -0.707 RESID 87 (Y): N 118.245 118.245 119.500 -1.255 RESID 87 (Y): HA 6.749 6.749 6.159 0.590 RESID 87 (Y): C 172.904 172.904 173.807 -0.903 RESID 87 (Y): CA 55.258 55.258 56.420 -1.162 RESID 87 (Y): CB 44.978 44.978 41.170 3.808 RESID 87 (Y): H 8.870 8.870 8.198 0.672 RESID 88 (G): N 108.645 108.645 104.699 3.946 RESID 88 (G): C 172.706 172.706 171.781 0.925 RESID 88 (G): CA 43.718 43.718 44.568 -0.850 RESID 88 (G): H 8.960 8.960 8.273 0.687 RESID 89 (V): N 118.644 118.644 120.404 -1.760 RESID 89 (V): HA 5.062 5.062 4.822 0.240 RESID 89 (V): C 173.120 173.120 174.112 -0.992 RESID 89 (V): CA 60.900 60.900 61.034 -0.134 RESID 89 (V): CB 36.482 36.482 35.837 0.645 RESID 89 (V): H 7.542 7.542 8.640 -1.098 RESID 90 (I): N 125.753 125.753 125.803 -0.050 RESID 90 (I): HA 3.872 3.872 4.366 -0.494 RESID 90 (I): C 172.415 172.415 174.372 -1.957 RESID 90 (I): CA 60.913 60.913 59.473 1.440 RESID 90 (I): CB 39.908 39.908 38.759 1.149 RESID 90 (I): H 8.791 8.791 8.931 -0.140 RESID 91 (A): N 130.575 130.575 130.040 0.535 RESID 91 (A): HA 5.085 5.085 5.397 -0.312 RESID 91 (A): C 174.101 174.101 175.374 -1.273 RESID 91 (A): CA 48.820 48.820 49.967 -1.147 RESID 91 (A): CB 22.050 22.050 21.267 0.783 RESID 91 (A): H 9.323 9.323 8.996 0.327 RESID 92 (L): N 125.621 125.621 121.673 3.948 RESID 92 (L): HA 4.746 4.746 5.150 -0.404 RESID 92 (L): C 178.320 178.320 175.410 2.910 RESID 92 (L): CA 56.910 56.910 53.591 3.319 RESID 92 (L): CB 43.450 43.450 45.901 -2.450 RESID 92 (L): H 8.038 8.038 8.144 -0.106 RESID 93 (G): N 112.841 112.841 110.972 1.869 RESID 93 (G): C 174.247 174.247 171.577 2.670 RESID 93 (G): CA 46.810 46.810 45.919 0.891 RESID 93 (G): H 8.693 8.693 8.723 -0.030 RESID 94 (D): N 123.084 123.084 120.192 2.892 RESID 94 (D): HA 5.598 5.598 5.473 0.125 RESID 94 (D): C 176.405 176.405 176.654 -0.249 RESID 94 (D): CA 54.740 54.740 53.156 1.584 RESID 94 (D): CB 43.760 43.760 42.902 0.858 RESID 95 (S): N 126.113 126.113 121.303 4.810 RESID 95 (S): HA 3.913 3.913 4.178 -0.265 RESID 95 (S): C 175.379 175.379 175.290 0.089 RESID 95 (S): CA 60.450 60.450 59.486 0.964 RESID 95 (S): CB 61.450 61.450 62.870 -1.420 RESID 95 (S): H 9.350 9.350 9.348 0.002 RESID 96 (S): N 120.350 120.350 115.774 4.576 RESID 96 (S): HA 4.095 4.095 4.137 -0.042 RESID 96 (S): C 174.154 174.154 174.116 0.038 RESID 96 (S): CA 60.532 60.532 60.405 0.127 RESID 96 (S): CB 62.714 62.714 63.100 -0.386 RESID 96 (S): H 9.232 9.232 8.253 0.979 RESID 97 (Y): N 121.261 121.261 117.665 3.596 RESID 97 (Y): HA 4.317 4.317 4.619 -0.302 RESID 97 (Y): C 175.741 175.741 175.853 -0.112 RESID 97 (Y): CA 57.308 57.308 56.555 0.753 RESID 97 (Y): CB 38.578 38.578 40.691 -2.112 RESID 97 (Y): H 7.867 7.867 7.631 0.236 RESID 98 (V): N 119.295 119.295 117.694 1.601 RESID 98 (V): HA 3.880 3.880 4.129 -0.249 RESID 98 (V): C 177.551 177.551 175.289 2.262 RESID 98 (V): CA 65.000 65.000 63.403 1.597 RESID 98 (V): CB 31.975 31.975 31.424 0.551 RESID 98 (V): H 8.287 8.287 8.456 -0.169 RESID 99 (N): N 118.985 118.985 119.375 -0.390 RESID 99 (N): HA 5.057 5.057 4.862 0.195 RESID 99 (N): C 177.463 177.463 174.094 3.369 RESID 99 (N): CA 52.526 52.526 52.275 0.251 RESID 99 (N): CB 37.406 37.406 38.570 -1.164 RESID 99 (N): H 8.312 8.312 7.865 0.447 RESID 100 (F): N 127.036 127.036 123.614 3.422 RESID 100 (F): HA 5.103 5.103 4.377 0.726 RESID 100 (F): C 175.806 175.806 175.648 0.158 RESID 100 (F): CA 57.180 57.180 59.255 -2.075 RESID 100 (F): CB 39.179 39.179 39.388 -0.209 RESID 100 (F): H 8.144 8.144 8.416 -0.272 RESID 101 (C): N 120.536 120.536 124.129 -3.593 RESID 101 (C): HA 3.505 3.505 3.679 -0.174 RESID 101 (C): C 175.061 175.061 175.454 -0.393 RESID 101 (C): CA 63.460 63.460 59.867 3.593 RESID 101 (C): CB 25.123 25.123 25.632 -0.509 RESID 101 (C): H 9.459 9.459 8.796 0.663 RESID 102 (N): N 115.763 115.763 119.064 -3.301 RESID 102 (N): HA 4.222 4.222 4.416 -0.194 RESID 102 (N): C 177.024 177.024 176.853 0.171 RESID 102 (N): CA 56.919 56.919 55.767 1.153 RESID 102 (N): CB 39.207 39.207 38.650 0.557 RESID 102 (N): H 7.188 7.188 8.244 -1.056 RESID 103 (G): N 109.259 109.259 107.301 1.958 RESID 103 (G): C 174.936 174.936 175.680 -0.744 RESID 103 (G): CA 46.868 46.868 47.050 -0.182 RESID 103 (G): H 9.310 9.310 8.072 1.238 RESID 104 (G): N 107.133 107.133 109.672 -2.539 RESID 104 (G): C 174.918 174.918 176.332 -1.414 RESID 104 (G): CA 47.125 47.125 46.567 0.558 RESID 104 (G): H 6.864 6.864 8.098 -1.234 RESID 105 (K): N 120.477 120.477 122.377 -1.900 RESID 105 (K): HA 3.909 3.909 4.091 -0.182 RESID 105 (K): C 179.483 179.483 179.255 0.228 RESID 105 (K): CA 60.559 60.559 59.547 1.012 RESID 105 (K): CB 32.086 32.086 32.335 -0.249 RESID 106 (Q): N 119.776 119.776 118.035 1.741 RESID 106 (Q): HA 4.176 4.176 4.022 0.154 RESID 106 (Q): C 179.395 179.395 178.256 1.139 RESID 106 (Q): CA 59.116 59.116 59.153 -0.037 RESID 106 (Q): CB 29.337 29.337 28.726 0.611 RESID 106 (Q): H 8.516 8.516 7.739 0.777 RESID 107 (F): N 123.271 123.271 119.212 4.059 RESID 107 (F): HA 4.212 4.212 4.244 -0.032 RESID 107 (F): C 178.316 178.316 177.048 1.268 RESID 107 (F): CA 62.570 62.570 60.477 2.093 RESID 107 (F): CB 39.919 39.919 39.048 0.871 RESID 107 (F): H 7.746 7.746 7.500 0.246 RESID 108 (D): N 117.940 117.940 120.290 -2.350 RESID 108 (D): HA 4.377 4.377 4.518 -0.141 RESID 108 (D): C 177.416 177.416 178.136 -0.720 RESID 108 (D): CA 58.469 58.469 57.221 1.248 RESID 108 (D): CB 44.090 44.090 41.246 2.844 RESID 109 (A): N 118.985 118.985 122.712 -3.727 RESID 109 (A): HA 4.060 4.060 4.010 0.050 RESID 109 (A): C 180.599 180.599 179.223 1.376 RESID 109 (A): CA 55.118 55.118 55.230 -0.112 RESID 109 (A): CB 18.137 18.137 18.600 -0.463 RESID 109 (A): H 8.290 8.290 8.210 0.080 RESID 110 (L): N 120.842 120.842 117.929 2.913 RESID 110 (L): HA 4.086 4.086 3.907 0.179 RESID 110 (L): C 177.909 177.909 177.284 0.625 RESID 110 (L): CA 57.797 57.797 57.449 0.348 RESID 110 (L): CB 41.679 41.679 41.741 -0.062 RESID 110 (L): H 7.749 7.749 7.689 0.060 RESID 111 (L): N 117.658 117.658 114.560 3.098 RESID 111 (L): HA 3.713 3.713 4.196 -0.483 RESID 111 (L): C 179.924 179.924 179.172 0.752 RESID 111 (L): CA 58.212 58.212 56.236 1.976 RESID 111 (L): CB 38.962 38.962 41.995 -3.033 RESID 111 (L): H 7.737 7.737 7.309 0.428 RESID 112 (Q): N 119.073 119.073 119.485 -0.412 RESID 112 (Q): HA 4.142 4.142 4.130 0.012 RESID 112 (Q): C 181.257 181.257 178.595 2.662 RESID 112 (Q): CA 58.985 58.985 57.730 1.255 RESID 112 (Q): CB 29.368 29.368 28.188 1.180 RESID 112 (Q): H 8.462 8.462 7.948 0.514 RESID 113 (E): N 123.470 123.470 118.998 4.472 RESID 113 (E): HA 4.193 4.193 4.117 0.076 RESID 113 (E): C 178.068 178.068 177.965 0.103 RESID 113 (E): CA 59.243 59.243 58.197 1.046 RESID 113 (E): CB 29.288 29.288 29.625 -0.337 RESID 114 (Q): N 117.862 117.862 116.208 1.654 RESID 114 (Q): HA 4.599 4.599 4.622 -0.023 RESID 114 (Q): C 174.545 174.545 175.259 -0.714 RESID 114 (Q): CA 56.487 56.487 55.578 0.909 RESID 114 (Q): CB 25.764 25.764 30.945 -5.181 RESID 114 (Q): H 7.510 7.510 7.588 -0.078 RESID 115 (S): N 109.754 109.754 112.527 -2.773 RESID 115 (S): HA 4.193 4.193 4.199 -0.006 RESID 115 (S): C 172.384 172.384 173.516 -1.132 RESID 115 (S): CA 60.405 60.405 58.837 1.568 RESID 115 (S): CB 61.365 61.365 62.243 -0.878 RESID 115 (S): H 7.942 7.942 7.994 -0.052 RESID 116 (A): N 121.647 121.647 123.716 -2.069 RESID 116 (A): HA 4.803 4.803 4.316 0.487 RESID 116 (A): C 176.827 176.827 177.160 -0.333 RESID 116 (A): CA 51.772 51.772 53.073 -1.301 RESID 116 (A): CB 21.370 21.370 19.580 1.790 RESID 116 (A): H 7.798 7.798 7.733 0.065 RESID 117 (Q): N 118.679 118.679 119.475 -0.796 RESID 117 (Q): HA 4.611 4.611 4.645 -0.034 RESID 117 (Q): C 173.863 173.863 175.001 -1.138 RESID 117 (Q): CA 54.672 54.672 54.582 0.090 RESID 117 (Q): CB 30.843 30.843 31.114 -0.271 RESID 117 (Q): H 8.591 8.591 8.886 -0.295 RESID 118 (R): N 128.711 128.711 125.980 2.731 RESID 118 (R): HA 3.359 3.359 3.843 -0.484 RESID 118 (R): C 176.859 176.859 176.618 0.241 RESID 118 (R): CA 56.149 56.149 56.761 -0.612 RESID 118 (R): CB 30.320 30.320 30.346 -0.026 RESID 119 (V): N 132.609 132.609 127.468 5.141 RESID 119 (V): HA 4.128 4.128 4.190 -0.062 RESID 119 (V): C 176.801 176.801 174.584 2.217 RESID 119 (V): CA 62.278 62.278 61.598 0.680 RESID 119 (V): CB 32.689 32.689 29.516 3.173 RESID 119 (V): H 9.568 9.568 8.700 0.868 RESID 120 (G): N 116.879 116.879 106.842 10.037 RESID 120 (G): C 172.806 172.806 172.496 0.310 RESID 120 (G): CA 44.087 44.087 45.027 -0.940 RESID 120 (G): H 8.771 8.771 7.275 1.496 RESID 121 (E): N 119.353 119.353 120.051 -0.698 RESID 121 (E): HA 4.671 4.671 4.756 -0.085 RESID 121 (E): C 177.354 177.354 176.386 0.968 RESID 121 (E): CA 54.568 54.568 54.977 -0.409 RESID 121 (E): CB 31.658 31.658 31.501 0.157 RESID 122 (M): N 123.600 123.600 124.116 -0.516 RESID 122 (M): HA 4.469 4.469 4.654 -0.185 RESID 122 (M): C 175.555 175.555 175.468 0.087 RESID 122 (M): CA 56.925 56.925 56.255 0.670 RESID 122 (M): CB 34.256 34.256 33.208 1.048 RESID 122 (M): H 8.917 8.917 8.623 0.294 RESID 123 (L): N 130.351 130.351 127.933 2.418 RESID 123 (L): HA 4.348 4.348 4.487 -0.139 RESID 123 (L): C 173.492 173.492 174.636 -1.144 RESID 123 (L): CA 53.800 53.800 53.817 -0.017 RESID 123 (L): CB 41.185 41.185 42.839 -1.654 RESID 123 (L): H 7.667 7.667 8.537 -0.870 RESID 124 (L): N 127.925 127.925 126.402 1.523 RESID 124 (L): HA 5.059 5.059 4.707 0.352 RESID 124 (L): C 176.395 176.395 176.370 0.025 RESID 124 (L): CA 54.190 54.190 53.197 0.993 RESID 124 (L): CB 41.240 41.240 41.936 -0.696 RESID 124 (L): H 8.385 8.385 8.324 0.061 RESID 125 (I): N 125.353 125.353 124.763 0.590 RESID 125 (I): HA 4.168 4.168 4.050 0.118 RESID 125 (I): C 173.620 173.620 175.363 -1.743 RESID 125 (I): CA 61.563 61.563 62.228 -0.665 RESID 125 (I): CB 39.350 39.350 39.013 0.337 RESID 125 (I): H 8.991 8.991 8.603 0.388 RESID 126 (D): N 126.912 126.912 127.019 -0.107 RESID 126 (D): HA 5.057 5.057 5.365 -0.308 RESID 126 (D): C 177.281 177.281 176.305 0.976 RESID 126 (D): CA 51.650 51.650 52.766 -1.116 RESID 126 (D): CB 42.040 42.040 42.236 -0.196 RESID 127 (A): N 131.253 131.253 130.354 0.899 RESID 127 (A): HA 4.319 4.319 4.503 -0.184 RESID 127 (A): C 178.727 178.727 178.576 0.151 RESID 127 (A): CA 54.820 54.820 54.089 0.731 RESID 127 (A): CB 19.130 19.130 19.003 0.127 RESID 127 (A): H 10.021 10.021 9.086 0.935 RESID 128 (S): N 111.765 111.765 113.906 -2.141 RESID 128 (S): HA 4.208 4.208 4.284 -0.076 RESID 128 (S): C 174.873 174.873 175.132 -0.259 RESID 128 (S): CA 62.010 62.010 60.778 1.232 RESID 128 (S): CB 63.330 63.330 63.577 -0.247 RESID 128 (S): H 8.402 8.402 8.391 0.011 RESID 129 (E): N 119.983 119.983 116.266 3.717 RESID 129 (E): HA 4.474 4.474 4.429 0.045 RESID 129 (E): C 176.030 176.030 176.288 -0.258 RESID 129 (E): CA 56.407 56.407 56.340 0.068 RESID 129 (E): CB 32.430 32.430 31.427 1.003 RESID 130 (N): N 116.806 116.806 119.993 -3.187 RESID 130 (N): HA 5.245 5.245 5.112 0.133 RESID 130 (N): C 171.685 171.685 173.659 -1.974 RESID 130 (N): CA 51.020 51.020 50.313 0.707 RESID 130 (N): CB 40.180 40.180 40.373 -0.193 RESID 130 (N): H 8.440 8.440 8.186 0.254 RESID 131 (P): HA 4.564 4.564 4.647 -0.083 RESID 131 (P): C 176.382 176.382 176.615 -0.233 RESID 131 (P): CA 63.853 63.853 63.443 0.410 RESID 131 (P): CB 32.247 32.247 32.109 0.138 RESID 132 (E): N 120.155 120.155 119.502 0.653 RESID 132 (E): HA 5.107 5.107 4.858 0.249 RESID 132 (E): C 174.629 174.629 174.578 0.051 RESID 132 (E): CA 53.055 53.055 53.397 -0.342 RESID 132 (E): CB 29.318 29.318 30.216 -0.898 RESID 133 (P): HA 4.000 4.000 3.998 0.002 RESID 133 (P): C 177.798 177.798 178.145 -0.347 RESID 133 (P): CA 65.684 65.684 65.863 -0.179 RESID 133 (P): CB 31.833 31.833 31.704 0.129 RESID 134 (E): N 123.048 123.048 116.141 6.907 RESID 134 (E): HA 5.300 5.300 4.037 1.263 RESID 134 (E): C 178.429 178.429 178.319 0.110 RESID 134 (E): CA 57.494 57.494 59.162 -1.668 RESID 134 (E): CB 26.760 26.760 28.097 -1.337 RESID 135 (T): N 113.971 113.971 111.555 2.416 RESID 135 (T): HA 4.176 4.176 4.256 -0.080 RESID 135 (T): C 176.490 176.490 175.936 0.554 RESID 135 (T): CA 64.979 64.979 64.582 0.397 RESID 135 (T): CB 69.064 69.064 68.575 0.489 RESID 135 (T): H 8.025 8.025 8.070 -0.045 RESID 136 (E): N 119.297 119.297 120.172 -0.875 RESID 136 (E): HA 4.600 4.600 4.600 0.000 RESID 136 (E): C 178.528 178.528 176.280 2.248 RESID 136 (E): CA 56.407 56.407 55.530 0.877 RESID 136 (E): CB 32.221 32.221 31.012 1.210 RESID 137 (S): N 117.339 117.339 111.464 5.875 RESID 137 (S): HA 4.019 4.019 4.649 -0.630 RESID 137 (S): C 175.727 175.727 175.697 0.030 RESID 137 (S): CA 62.337 62.337 59.027 3.310 RESID 137 (S): CB 61.527 61.527 65.069 -3.542 RESID 137 (S): H 8.905 8.905 7.895 1.010 RESID 138 (N): N 124.278 124.278 122.668 1.610 RESID 138 (N): HA 4.621 4.621 4.703 -0.082 RESID 138 (N): C 175.787 175.787 175.316 0.471 RESID 138 (N): CA 57.690 57.690 57.566 0.124 RESID 138 (N): CB 34.196 34.196 36.236 -2.040 RESID 138 (N): H 8.481 8.481 8.883 -0.402 RESID 139 (P): HA 4.469 4.469 4.418 0.051 RESID 139 (P): C 180.133 180.133 178.478 1.655 RESID 139 (P): CA 65.698 65.698 65.353 0.344 RESID 139 (P): CB 30.591 30.591 31.461 -0.870 RESID 140 (W): N 120.294 120.294 121.013 -0.719 RESID 140 (W): HA 4.341 4.341 4.359 -0.018 RESID 140 (W): C 179.336 179.336 177.688 1.648 RESID 140 (W): CA 62.303 62.303 61.479 0.824 RESID 140 (W): CB 30.884 30.884 29.245 1.639 RESID 140 (W): H 7.067 7.067 7.934 -0.867 RESID 141 (V): N 123.735 123.735 118.967 4.768 RESID 141 (V): HA 3.763 3.763 3.596 0.167 RESID 141 (V): C 177.493 177.493 178.410 -0.917 RESID 141 (V): CA 66.720 66.720 67.225 -0.505 RESID 141 (V): CB 31.420 31.420 31.676 -0.256 RESID 141 (V): H 9.699 9.699 8.770 0.929 RESID 142 (E): N 120.710 120.710 119.324 1.386 RESID 142 (E): HA 3.752 3.752 3.970 -0.218 RESID 142 (E): C 178.906 178.906 178.728 0.178 RESID 142 (E): CA 59.516 59.516 59.732 -0.216 RESID 142 (E): CB 29.579 29.579 29.453 0.126 RESID 143 (Q): N 115.452 115.452 120.996 -5.544 RESID 143 (Q): HA 4.333 4.333 4.045 0.288 RESID 143 (Q): C 177.691 177.691 177.685 0.006 RESID 143 (Q): CA 59.232 59.232 59.444 -0.212 RESID 143 (Q): CB 28.564 28.564 28.953 -0.389 RESID 144 (W): N 127.610 127.610 122.241 5.369 RESID 144 (W): HA 3.355 3.355 4.037 -0.682 RESID 144 (W): C 178.191 178.191 178.882 -0.691 RESID 144 (W): CA 62.853 62.853 60.817 2.036 RESID 144 (W): CB 28.564 28.564 28.831 -0.267 RESID 144 (W): H 9.263 9.263 8.729 0.534 RESID 145 (G): N 129.700 129.700 104.878 24.822 RESID 145 (G): C 177.335 177.335 175.394 1.941 RESID 145 (G): CA 46.801 46.801 47.205 -0.404 RESID 145 (G): H 8.841 8.841 8.763 0.078 RESID 146 (T): N 111.360 111.360 113.229 -1.869 RESID 146 (T): HA 4.329 4.329 4.064 0.265 RESID 146 (T): C 175.550 175.550 175.475 0.075 RESID 146 (T): CA 63.380 63.380 64.565 -1.185 RESID 146 (T): CB 69.764 69.764 68.650 1.114 RESID 146 (T): H 7.543 7.543 7.619 -0.076 RESID 147 (L): N 121.255 121.255 119.757 1.498 RESID 147 (L): HA 4.070 4.070 4.228 -0.158 RESID 147 (L): C 177.137 177.137 176.587 0.550 RESID 147 (L): CA 54.603 54.603 54.568 0.035 RESID 147 (L): CB 41.165 41.165 42.212 -1.047 RESID 147 (L): H 7.471 7.471 7.375 0.096 RESID 148 (L): N 117.751 117.751 119.391 -1.640 RESID 148 (L): HA 3.726 3.726 3.694 0.032 RESID 148 (L): C 175.594 175.594 177.215 -1.621 RESID 148 (L): CA 53.829 53.829 54.593 -0.764 RESID 148 (L): CB 39.700 39.700 40.725 -1.025 RESID 148 (L): H 6.483 6.483 6.969 -0.486 N HA C CA CB H RESID 3 (E): 4.200 0.045 -0.497 0.524 -0.374 ----- RESID 4 (I): -2.737 0.139 0.079 1.953 4.543 -0.175 RESID 5 (G): 6.650 ----- -0.935 0.667 ----- 0.294 RESID 6 (I): 1.830 0.633 -0.435 0.146 0.045 0.626 RESID 7 (F): 1.005 -0.430 -0.473 1.548 1.473 0.020 RESID 8 (V): 1.235 -0.220 -0.478 2.065 -0.742 -1.372 RESID 9 (G): 1.929 ----- -1.556 -0.039 ----- 0.809 RESID 10 (T): -0.068 0.011 -1.707 0.142 0.274 -0.370 RESID 11 (M): 9.386 0.052 2.060 -0.357 -1.895 2.173 RESID 12 (Y): 3.181 0.122 0.459 -1.097 -0.930 0.754 RESID 13 (G): 2.132 ----- 1.440 0.736 ----- 0.349 RESID 14 (N): 10.263 -0.077 1.469 2.169 -0.055 2.504 RESID 15 (S): 4.665 -0.382 0.104 2.117 0.746 3.273 RESID 16 (L): -4.644 -0.077 -1.170 0.170 -0.002 -1.189 RESID 17 (L): 2.884 0.184 1.233 0.702 -0.646 -0.267 RESID 18 (V): 0.481 -0.288 0.930 0.712 -0.099 0.391 RESID 19 (A): 0.702 -0.118 -1.086 0.119 2.577 0.654 RESID 20 (E): 0.819 0.137 1.704 0.050 -0.428 ----- RESID 21 (E): 3.327 -0.046 0.570 0.382 -0.034 ----- RESID 22 (A): -0.552 0.067 -0.266 -0.846 -0.086 -0.086 RESID 23 (E): 0.992 -0.495 -0.292 0.878 -0.682 ----- RESID 24 (A): 0.234 -0.006 1.235 0.364 -0.163 -0.224 RESID 25 (I): 2.439 0.055 0.388 -0.851 1.094 -0.519 RESID 26 (L): -0.139 0.034 0.564 -0.169 -0.633 0.236 RESID 27 (T): 2.067 0.287 1.745 -0.685 0.103 0.480 RESID 28 (A): 3.235 0.063 0.539 0.421 -0.568 -0.337 RESID 29 (Q): 0.869 -0.011 -0.003 0.394 0.063 -0.415 RESID 30 (G): 1.645 ----- -0.037 -0.201 ----- 0.389 RESID 31 (H): -0.392 0.237 0.512 -0.362 1.470 -0.258 RESID 32 (K): 0.948 0.312 -0.315 -1.524 -0.728 ----- RESID 33 (A): 3.672 0.250 -0.516 -0.945 -0.085 0.331 RESID 34 (T): 0.245 -0.247 -2.000 0.035 0.888 -0.391 RESID 35 (V): 0.682 -0.079 -0.630 -0.566 0.291 -0.222 RESID 36 (F): 2.466 -0.316 -0.837 0.865 -0.504 0.198 RESID 37 (E): 2.582 0.218 0.048 -1.647 1.423 ----- RESID 38 (D): 1.235 -0.328 -0.216 3.519 -0.496 ----- RESID 39 (P): ----- -0.128 0.472 0.063 0.626 ----- RESID 40 (E): 1.044 0.101 -0.137 -0.168 0.380 ----- RESID 41 (L): 0.779 -0.078 0.615 0.364 -0.255 0.259 RESID 42 (S): -0.903 -0.226 1.167 1.088 -1.924 0.034 RESID 43 (D): -0.888 -0.158 -0.241 1.442 1.952 ----- RESID 44 (W): -2.479 0.076 -0.728 0.841 0.340 0.211 RESID 45 (L): -6.605 0.110 0.616 -0.300 -0.325 -0.998 RESID 46 (P): ----- 0.180 -0.147 0.025 0.493 ----- RESID 47 (Y): -1.257 -0.510 -1.722 0.243 -1.639 0.427 RESID 48 (Q): -3.756 0.063 -2.492 1.130 3.275 -0.719 RESID 49 (D): -1.964 0.227 0.364 -2.683 -0.520 ----- RESID 50 (K): 7.096 0.111 -2.299 -0.719 -0.857 ----- RESID 51 (Y): 3.351 0.717 0.873 -0.806 0.004 -0.091 RESID 52 (V): -2.631 0.239 0.191 -0.728 0.265 -0.344 RESID 53 (L): 4.445 -0.541 0.853 -1.801 -0.908 0.230 RESID 54 (V): 4.980 -0.471 -0.726 0.647 -1.610 -0.216 RESID 55 (V): 0.776 0.207 -0.224 -1.200 1.072 -0.381 RESID 56 (T): -6.033 1.173 -0.194 -2.471 -1.613 0.003 RESID 57 (S): 10.433 -0.110 -0.014 0.303 -2.025 -1.085 RESID 58 (T): -6.961 -0.644 -1.273 0.549 1.440 -1.965 RESID 59 (T): 6.978 -1.204 -1.248 -1.994 -1.185 -0.081 RESID 60 (G): -2.618 ----- 0.531 0.870 ----- -0.660 RESID 61 (Q): 6.756 0.548 -0.442 -0.514 -0.193 0.609 RESID 62 (G): 3.063 ----- -0.156 1.454 ----- 0.014 RESID 63 (D): 0.944 -0.329 0.882 2.186 -0.959 ----- RESID 64 (L): -1.084 -0.017 -1.651 -1.213 0.363 -0.032 RESID 65 (P): ----- -0.383 -0.108 0.725 -0.486 ----- RESID 66 (D): 0.857 -0.163 1.261 1.529 -0.070 ----- RESID 67 (S): -0.882 0.089 0.983 0.112 0.678 0.194 RESID 68 (I): 2.593 0.764 -0.768 -0.055 4.022 0.049 RESID 69 (V): 3.190 -0.205 -0.250 -0.714 0.613 -0.248 RESID 70 (P): ----- -0.021 2.150 0.658 -0.289 ----- RESID 71 (L): 0.422 -0.181 -2.321 100.684 -0.589 0.259 RESID 72 (F): 0.566 -0.648 -1.193 0.727 0.875 -0.641 RESID 73 (Q): -0.790 -0.223 -0.535 -0.035 0.045 0.207 RESID 74 (G): -0.788 ----- -0.353 0.498 ----- 0.155 RESID 75 (I): 2.289 -0.398 1.370 0.293 0.637 -0.164 RESID 76 (K): 0.165 -0.420 -0.666 0.025 0.350 ----- RESID 77 (D): -1.225 0.039 0.674 0.017 0.191 ----- RESID 78 (S): -0.425 0.200 0.083 5.743 -4.651 0.099 RESID 79 (L): -1.526 0.550 -1.914 -2.544 -3.401 -0.522 RESID 80 (G): 2.313 ----- 0.030 -0.361 ----- -0.654 RESID 81 (F): 1.681 0.105 1.547 -0.369 -1.223 0.036 RESID 82 (Q): 3.533 0.348 -0.252 0.687 0.557 1.064 RESID 83 (P): ----- -0.166 1.218 0.201 -0.409 ----- RESID 84 (N): 1.293 0.088 -1.386 0.116 0.308 -0.082 RESID 85 (L): 1.728 -0.128 -0.019 -0.196 0.234 -0.585 RESID 86 (R): 3.573 0.301 -0.143 -0.216 -0.707 ----- RESID 87 (Y): -1.255 0.590 -0.903 -1.162 3.808 0.672 RESID 88 (G): 3.946 ----- 0.925 -0.850 ----- 0.687 RESID 89 (V): -1.760 0.240 -0.992 -0.134 0.645 -1.098 RESID 90 (I): -0.050 -0.494 -1.957 1.440 1.149 -0.140 RESID 91 (A): 0.535 -0.312 -1.273 -1.147 0.783 0.327 RESID 92 (L): 3.948 -0.404 2.910 3.319 -2.450 -0.106 RESID 93 (G): 1.869 ----- 2.670 0.891 ----- -0.030 RESID 94 (D): 2.892 0.125 -0.249 1.584 0.858 ----- RESID 95 (S): 4.810 -0.265 0.089 0.964 -1.420 0.002 RESID 96 (S): 4.576 -0.042 0.038 0.127 -0.386 0.979 RESID 97 (Y): 3.596 -0.302 -0.112 0.753 -2.112 0.236 RESID 98 (V): 1.601 -0.249 2.262 1.597 0.551 -0.169 RESID 99 (N): -0.390 0.195 3.369 0.251 -1.164 0.447 RESID 100 (F): 3.422 0.726 0.158 -2.075 -0.209 -0.272 RESID 101 (C): -3.593 -0.174 -0.393 3.593 -0.509 0.663 RESID 102 (N): -3.301 -0.194 0.171 1.153 0.557 -1.056 RESID 103 (G): 1.958 ----- -0.744 -0.182 ----- 1.238 RESID 104 (G): -2.539 ----- -1.414 0.558 ----- -1.234 RESID 105 (K): -1.900 -0.182 0.228 1.012 -0.249 ----- RESID 106 (Q): 1.741 0.154 1.139 -0.037 0.611 0.777 RESID 107 (F): 4.059 -0.032 1.268 2.093 0.871 0.246 RESID 108 (D): -2.350 -0.141 -0.720 1.248 2.844 ----- RESID 109 (A): -3.727 0.050 1.376 -0.112 -0.463 0.080 RESID 110 (L): 2.913 0.179 0.625 0.348 -0.062 0.060 RESID 111 (L): 3.098 -0.483 0.752 1.976 -3.033 0.428 RESID 112 (Q): -0.412 0.012 2.662 1.255 1.180 0.514 RESID 113 (E): 4.472 0.076 0.103 1.046 -0.337 ----- RESID 114 (Q): 1.654 -0.023 -0.714 0.909 -5.181 -0.078 RESID 115 (S): -2.773 -0.006 -1.132 1.568 -0.878 -0.052 RESID 116 (A): -2.069 0.487 -0.333 -1.301 1.790 0.065 RESID 117 (Q): -0.796 -0.034 -1.138 0.090 -0.271 -0.295 RESID 118 (R): 2.731 -0.484 0.241 -0.612 -0.026 ----- RESID 119 (V): 5.141 -0.062 2.217 0.680 3.173 0.868 RESID 120 (G): 10.037 ----- 0.310 -0.940 ----- 1.496 RESID 121 (E): -0.698 -0.085 0.968 -0.409 0.157 ----- RESID 122 (M): -0.516 -0.185 0.087 0.670 1.048 0.294 RESID 123 (L): 2.418 -0.139 -1.144 -0.017 -1.654 -0.870 RESID 124 (L): 1.523 0.352 0.025 0.993 -0.696 0.061 RESID 125 (I): 0.590 0.118 -1.743 -0.665 0.337 0.388 RESID 126 (D): -0.107 -0.308 0.976 -1.116 -0.196 ----- RESID 127 (A): 0.899 -0.184 0.151 0.731 0.127 0.935 RESID 128 (S): -2.141 -0.076 -0.259 1.232 -0.247 0.011 RESID 129 (E): 3.717 0.045 -0.258 0.068 1.003 ----- RESID 130 (N): -3.187 0.133 -1.974 0.707 -0.193 0.254 RESID 131 (P): ----- -0.083 -0.233 0.410 0.138 ----- RESID 132 (E): 0.653 0.249 0.051 -0.342 -0.898 ----- RESID 133 (P): ----- 0.002 -0.347 -0.179 0.129 ----- RESID 134 (E): 6.907 1.263 0.110 -1.668 -1.337 ----- RESID 135 (T): 2.416 -0.080 0.554 0.397 0.489 -0.045 RESID 136 (E): -0.875 0.000 2.248 0.877 1.210 ----- RESID 137 (S): 5.875 -0.630 0.030 3.310 -3.542 1.010 RESID 138 (N): 1.610 -0.082 0.471 0.124 -2.040 -0.402 RESID 139 (P): ----- 0.051 1.655 0.344 -0.870 ----- RESID 140 (W): -0.719 -0.018 1.648 0.824 1.639 -0.867 RESID 141 (V): 4.768 0.167 -0.917 -0.505 -0.256 0.929 RESID 142 (E): 1.386 -0.218 0.178 -0.216 0.126 ----- RESID 143 (Q): -5.544 0.288 0.006 -0.212 -0.389 ----- RESID 144 (W): 5.369 -0.682 -0.691 2.036 -0.267 0.534 RESID 145 (G): 24.822 ----- 1.941 -0.404 ----- 0.078 RESID 146 (T): -1.869 0.265 0.075 -1.185 1.114 -0.076 RESID 147 (L): 1.498 -0.158 0.550 0.035 -1.047 0.096 RESID 148 (L): -1.640 0.032 -1.621 -0.764 -1.025 -0.486 DATA CS_STAT_INFO N RMS: 3.984 ppm Count: 138 Average Difference: -1.382 +/- 3.750 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 161 Average Difference: -0.009 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 1.124 ppm Count: 147 Average Difference: -0.044 +/- 1.127 ppm DATA CS_STAT_INFO CA RMS: 8.395 ppm Count: 147 Average Difference: -0.960 +/- 8.368 ppm DATA CS_STAT_INFO CB RMS: 1.428 ppm Count: 133 Average Difference: 0.081 +/- 1.431 ppm DATA CS_STAT_INFO HN RMS: 0.728 ppm Count: 109 Average Difference: -0.084 +/- 0.726 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.257 4.257 4.917 -0.660 RESID 2 (A): C 173.331 173.331 174.859 -1.528 RESID 2 (A): CA 51.641 51.641 51.254 0.387 RESID 2 (A): CB 20.315 20.315 22.733 -2.418 RESID 3 (E): N 122.603 122.603 120.224 2.379 RESID 3 (E): HA 5.295 5.295 5.305 -0.010 RESID 3 (E): C 174.634 174.634 175.228 -0.594 RESID 3 (E): CA 55.952 55.952 55.246 0.706 RESID 3 (E): CB 31.825 31.825 32.349 -0.524 RESID 4 (I): N 121.108 121.108 126.104 -4.996 RESID 4 (I): HA 5.092 5.092 5.018 0.074 RESID 4 (I): C 175.485 175.485 175.555 -0.070 RESID 4 (I): CA 59.930 59.930 57.810 2.120 RESID 4 (I): CB 43.739 43.739 38.826 4.913 RESID 4 (I): H 8.850 8.850 8.890 -0.040 RESID 5 (G): N 120.022 120.022 113.822 6.200 RESID 5 (G): C 171.252 171.252 172.333 -1.081 RESID 5 (G): CA 43.910 43.910 43.605 0.305 RESID 5 (G): H 8.366 8.366 7.953 0.413 RESID 6 (I): N 127.376 127.376 125.514 1.862 RESID 6 (I): HA 5.249 5.249 4.540 0.709 RESID 6 (I): C 173.960 173.960 174.354 -0.394 RESID 6 (I): CA 60.061 60.061 60.002 0.059 RESID 6 (I): CB 38.103 38.103 38.167 -0.064 RESID 6 (I): H 9.039 9.039 8.721 0.318 RESID 7 (F): N 127.723 127.723 126.661 1.062 RESID 7 (F): HA 4.728 4.728 4.932 -0.204 RESID 7 (F): C 174.461 174.461 174.963 -0.502 RESID 7 (F): CA 58.422 58.422 57.322 1.100 RESID 7 (F): CB 42.067 42.067 40.259 1.808 RESID 7 (F): H 8.921 8.921 8.981 -0.060 RESID 8 (V): N 122.014 122.014 121.483 0.531 RESID 8 (V): HA 4.867 4.867 5.115 -0.248 RESID 8 (V): C 175.511 175.511 175.960 -0.449 RESID 8 (V): CA 62.310 62.310 60.179 2.131 RESID 8 (V): CB 34.160 34.160 34.703 -0.543 RESID 8 (V): H 7.255 7.255 8.514 -1.259 RESID 9 (G): N 117.003 117.003 114.304 2.699 RESID 9 (G): C 171.067 171.067 172.127 -1.060 RESID 9 (G): CA 44.730 44.730 44.422 0.308 RESID 9 (G): H 9.405 9.405 8.767 0.638 RESID 10 (T): N 117.936 117.936 116.846 1.090 RESID 10 (T): HA 5.116 5.116 4.722 0.394 RESID 10 (T): C 171.636 171.636 173.820 -2.184 RESID 10 (T): CA 59.660 59.660 59.542 0.118 RESID 10 (T): CB 71.876 71.876 70.343 1.533 RESID 10 (T): H 7.467 7.467 8.095 -0.628 RESID 11 (M): N 130.850 130.850 122.264 8.586 RESID 11 (M): HA 4.596 4.596 4.640 -0.044 RESID 11 (M): C 177.484 177.484 175.798 1.686 RESID 11 (M): CA 55.740 55.740 55.304 0.436 RESID 11 (M): CB 32.470 32.470 31.954 0.516 RESID 11 (M): H 11.078 11.078 8.895 2.183 RESID 12 (Y): N 119.681 119.681 116.530 3.151 RESID 12 (Y): HA 4.936 4.936 4.650 0.286 RESID 12 (Y): C 176.883 176.883 176.779 0.104 RESID 12 (Y): CA 56.400 56.400 58.565 -2.165 RESID 12 (Y): CB 38.390 38.390 40.411 -2.021 RESID 12 (Y): H 8.626 8.626 7.882 0.744 RESID 13 (G): N 110.685 110.685 107.112 3.573 RESID 13 (G): C 176.800 176.800 174.606 2.194 RESID 13 (G): CA 46.048 46.048 45.251 0.797 RESID 13 (G): H 8.392 8.392 8.391 0.001 RESID 14 (N): N 130.657 130.657 120.968 9.689 RESID 14 (N): HA 4.432 4.432 4.458 -0.026 RESID 14 (N): C 178.769 178.769 176.521 2.248 RESID 14 (N): CA 58.504 58.504 56.601 1.903 RESID 14 (N): CB 38.367 38.367 38.677 -0.310 RESID 14 (N): H 11.051 11.051 8.376 2.675 RESID 15 (S): N 119.853 119.853 114.884 4.969 RESID 15 (S): HA 3.833 3.833 4.233 -0.400 RESID 15 (S): C 175.973 175.973 176.005 -0.032 RESID 15 (S): CA 62.590 62.590 60.866 1.724 RESID 15 (S): CB 63.883 63.883 63.074 0.809 RESID 15 (S): H 11.191 11.191 7.837 3.354 RESID 16 (L): N 119.295 119.295 124.763 -5.468 RESID 16 (L): HA 4.018 4.018 4.059 -0.041 RESID 16 (L): C 176.898 176.898 178.083 -1.185 RESID 16 (L): CA 57.352 57.352 57.511 -0.159 RESID 16 (L): CB 41.722 41.722 41.575 0.147 RESID 16 (L): H 6.422 6.422 7.663 -1.241 RESID 17 (L): N 122.509 122.509 119.211 3.298 RESID 17 (L): HA 4.232 4.232 4.096 0.136 RESID 17 (L): C 179.688 179.688 178.501 1.187 RESID 17 (L): CA 58.723 58.723 58.033 0.690 RESID 17 (L): CB 40.829 40.829 41.335 -0.506 RESID 17 (L): H 7.549 7.549 8.101 -0.552 RESID 18 (V): N 118.755 118.755 118.833 -0.078 RESID 18 (V): HA 3.289 3.289 3.675 -0.386 RESID 18 (V): C 178.607 178.607 177.612 0.995 RESID 18 (V): CA 67.060 67.060 66.129 0.931 RESID 18 (V): CB 31.220 31.220 30.730 0.490 RESID 18 (V): H 7.888 7.888 7.481 0.407 RESID 19 (A): N 123.221 123.221 122.538 0.683 RESID 19 (A): HA 3.788 3.788 4.017 -0.229 RESID 19 (A): C 178.395 178.395 179.902 -1.507 RESID 19 (A): CA 55.590 55.590 55.280 0.310 RESID 19 (A): CB 20.480 20.480 18.071 2.409 RESID 19 (A): H 8.225 8.225 7.372 0.853 RESID 20 (E): N 119.581 119.581 118.692 0.889 RESID 20 (E): HA 4.033 4.033 3.899 0.134 RESID 20 (E): C 181.070 181.070 179.355 1.715 RESID 20 (E): CA 59.740 59.740 59.644 0.096 RESID 20 (E): CB 29.030 29.030 29.429 -0.399 RESID 21 (E): N 122.380 122.380 119.194 3.186 RESID 21 (E): HA 4.032 4.032 4.070 -0.038 RESID 21 (E): C 179.510 179.510 178.927 0.583 RESID 21 (E): CA 59.445 59.445 59.199 0.246 RESID 21 (E): CB 29.231 29.231 29.426 -0.195 RESID 22 (A): N 122.395 122.395 122.518 -0.123 RESID 22 (A): HA 4.059 4.059 4.004 0.055 RESID 22 (A): C 178.942 178.942 179.282 -0.340 RESID 22 (A): CA 54.750 54.750 55.577 -0.827 RESID 22 (A): CB 18.000 18.000 18.127 -0.127 RESID 22 (A): H 8.434 8.434 8.519 -0.085 RESID 23 (E): N 120.013 120.013 118.857 1.156 RESID 23 (E): HA 3.426 3.426 3.931 -0.505 RESID 23 (E): C 178.413 178.413 178.594 -0.181 RESID 23 (E): CA 60.410 60.410 59.585 0.825 RESID 23 (E): CB 28.910 28.910 29.593 -0.683 RESID 24 (A): N 122.821 122.821 122.411 0.410 RESID 24 (A): HA 4.058 4.058 4.115 -0.057 RESID 24 (A): C 181.090 181.090 179.888 1.202 RESID 24 (A): CA 55.550 55.550 55.204 0.346 RESID 24 (A): CB 18.070 18.070 18.366 -0.296 RESID 24 (A): H 7.451 7.451 7.522 -0.071 RESID 25 (I): N 121.721 121.721 118.705 3.016 RESID 25 (I): HA 3.684 3.684 3.720 -0.036 RESID 25 (I): C 178.484 178.484 178.353 0.131 RESID 25 (I): CA 65.173 65.173 65.600 -0.427 RESID 25 (I): CB 39.134 39.134 37.970 1.164 RESID 25 (I): H 7.683 7.683 8.371 -0.688 RESID 26 (L): N 120.008 120.008 120.999 -0.991 RESID 26 (L): HA 4.175 4.175 4.187 -0.012 RESID 26 (L): C 179.957 179.957 179.152 0.805 RESID 26 (L): CA 58.030 58.030 58.155 -0.125 RESID 26 (L): CB 41.210 41.210 41.948 -0.738 RESID 26 (L): H 8.626 8.626 8.290 0.336 RESID 27 (T): N 118.391 118.391 116.224 2.167 RESID 27 (T): HA 4.545 4.545 4.214 0.331 RESID 27 (T): C 179.074 179.074 177.413 1.661 RESID 27 (T): CA 65.946 65.946 66.512 -0.566 RESID 27 (T): CB 68.620 68.620 68.797 -0.177 RESID 27 (T): H 8.782 8.782 8.029 0.753 RESID 28 (A): N 126.965 126.965 123.454 3.511 RESID 28 (A): HA 4.212 4.212 4.143 0.069 RESID 28 (A): C 179.423 179.423 178.801 0.622 RESID 28 (A): CA 54.860 54.860 54.427 0.433 RESID 28 (A): CB 17.650 17.650 18.255 -0.605 RESID 28 (A): H 7.787 7.787 8.231 -0.444 RESID 29 (Q): N 116.223 116.223 115.535 0.688 RESID 29 (Q): HA 4.132 4.132 4.199 -0.067 RESID 29 (Q): C 176.526 176.526 176.428 0.098 RESID 29 (Q): CA 56.660 56.660 55.992 0.668 RESID 29 (Q): CB 29.336 29.336 29.290 0.046 RESID 29 (Q): H 7.359 7.359 7.521 -0.162 RESID 30 (G): N 106.607 106.607 105.328 1.279 RESID 30 (G): C 174.813 174.813 174.742 0.071 RESID 30 (G): CA 44.470 44.470 44.836 -0.366 RESID 30 (G): H 7.900 7.900 7.552 0.348 RESID 31 (H): N 120.071 120.071 119.817 0.254 RESID 31 (H): HA 4.835 4.835 4.701 0.134 RESID 31 (H): C 174.690 174.690 174.130 0.560 RESID 31 (H): CA 55.940 55.940 56.029 -0.089 RESID 31 (H): CB 32.220 32.220 31.265 0.955 RESID 31 (H): H 7.556 7.556 7.918 -0.362 RESID 32 (K): N 122.416 122.416 119.025 3.391 RESID 32 (K): HA 4.729 4.729 4.748 -0.019 RESID 32 (K): C 174.518 174.518 174.388 0.130 RESID 32 (K): CA 54.906 54.906 54.926 -0.020 RESID 32 (K): CB 32.927 32.927 35.371 -2.444 RESID 33 (A): N 130.747 130.747 125.295 5.452 RESID 33 (A): HA 5.841 5.841 5.572 0.269 RESID 33 (A): C 175.582 175.582 175.803 -0.221 RESID 33 (A): CA 50.024 50.024 51.234 -1.210 RESID 33 (A): CB 22.439 22.439 22.445 -0.006 RESID 33 (A): H 8.813 8.813 8.537 0.276 RESID 34 (T): N 117.711 117.711 116.302 1.409 RESID 34 (T): HA 4.360 4.360 4.586 -0.226 RESID 34 (T): C 171.283 171.283 173.148 -1.865 RESID 34 (T): CA 61.832 61.832 61.803 0.028 RESID 34 (T): CB 71.968 71.968 70.894 1.074 RESID 34 (T): H 7.793 7.793 8.461 -0.668 RESID 35 (V): N 127.185 127.185 126.521 0.664 RESID 35 (V): HA 4.159 4.159 4.311 -0.152 RESID 35 (V): C 174.646 174.646 175.352 -0.706 RESID 35 (V): CA 62.061 62.061 62.654 -0.593 RESID 35 (V): CB 32.673 32.673 32.355 0.318 RESID 35 (V): H 8.468 8.468 8.545 -0.077 RESID 36 (F): N 128.203 128.203 126.299 1.904 RESID 36 (F): HA 4.551 4.551 4.792 -0.241 RESID 36 (F): C 174.274 174.274 175.566 -1.292 RESID 36 (F): CA 57.868 57.868 57.261 0.607 RESID 36 (F): CB 40.423 40.423 40.831 -0.408 RESID 36 (F): H 9.135 9.135 8.807 0.328 RESID 37 (E): N 124.111 124.111 122.525 1.586 RESID 37 (E): HA 4.450 4.450 4.150 0.300 RESID 37 (E): C 176.015 176.015 176.132 -0.117 RESID 37 (E): CA 55.617 55.617 58.574 -2.957 RESID 37 (E): CB 31.744 31.744 30.469 1.275 RESID 38 (D): N 121.124 121.124 117.710 3.414 RESID 38 (D): HA 4.897 4.897 5.218 -0.321 RESID 38 (D): C 174.013 174.013 174.019 -0.006 RESID 38 (D): CA 54.494 54.494 50.863 3.631 RESID 38 (D): CB 40.735 40.735 41.334 -0.599 RESID 39 (P): HA 4.646 4.646 4.884 -0.238 RESID 39 (P): C 176.323 176.323 176.198 0.125 RESID 39 (P): CA 63.233 63.233 62.978 0.255 RESID 39 (P): CB 34.473 34.473 33.852 0.621 RESID 40 (E): N 119.725 119.725 116.649 3.076 RESID 40 (E): HA 4.719 4.719 4.758 -0.039 RESID 40 (E): C 177.896 177.896 177.446 0.450 RESID 40 (E): CA 53.830 53.830 54.459 -0.629 RESID 40 (E): CB 33.505 33.505 32.465 1.040 RESID 41 (L): N 124.500 124.500 121.298 3.202 RESID 41 (L): HA 3.899 3.899 4.033 -0.134 RESID 41 (L): C 178.785 178.785 177.941 0.844 RESID 41 (L): CA 58.544 58.544 58.014 0.529 RESID 41 (L): CB 41.674 41.674 41.798 -0.124 RESID 41 (L): H 9.202 9.202 8.665 0.537 RESID 42 (S): N 111.207 111.207 114.667 -3.460 RESID 42 (S): HA 4.013 4.013 4.200 -0.187 RESID 42 (S): C 176.393 176.393 175.792 0.601 RESID 42 (S): CA 61.564 61.564 61.331 0.232 RESID 42 (S): CB 60.532 60.532 62.919 -2.387 RESID 42 (S): H 8.412 8.412 8.134 0.278 RESID 43 (D): N 120.569 120.569 120.557 0.012 RESID 43 (D): HA 4.460 4.460 4.635 -0.175 RESID 43 (D): C 176.219 176.219 176.560 -0.341 RESID 43 (D): CA 56.920 56.920 56.101 0.819 RESID 43 (D): CB 42.830 42.830 40.853 1.977 RESID 44 (W): N 119.197 119.197 121.423 -2.226 RESID 44 (W): HA 4.215 4.215 4.404 -0.189 RESID 44 (W): C 177.212 177.212 178.109 -0.897 RESID 44 (W): CA 59.458 59.458 58.540 0.918 RESID 44 (W): CB 30.394 30.394 30.428 -0.034 RESID 44 (W): H 7.441 7.441 7.487 -0.046 RESID 45 (L): N 115.001 115.001 121.728 -6.727 RESID 45 (L): HA 4.175 4.175 4.097 0.078 RESID 45 (L): C 176.359 176.359 175.733 0.626 RESID 45 (L): CA 59.501 59.501 60.045 -0.545 RESID 45 (L): CB 39.363 39.363 39.682 -0.320 RESID 45 (L): H 7.590 7.590 8.624 -1.034 RESID 46 (P): HA 4.373 4.373 4.178 0.195 RESID 46 (P): C 176.821 176.821 178.716 -1.895 RESID 46 (P): CA 65.173 65.173 65.472 -0.299 RESID 46 (P): CB 31.628 31.628 31.132 0.496 RESID 47 (Y): N 114.318 114.318 115.997 -1.679 RESID 47 (Y): HA 4.147 4.147 4.324 -0.177 RESID 47 (Y): C 175.807 175.807 177.669 -1.862 RESID 47 (Y): CA 59.193 59.193 59.345 -0.152 RESID 47 (Y): CB 38.091 38.091 37.040 1.051 RESID 47 (Y): H 8.276 8.276 8.048 0.228 RESID 48 (Q): N 117.482 117.482 119.255 -1.773 RESID 48 (Q): HA 3.875 3.875 4.014 -0.139 RESID 48 (Q): C 174.396 174.396 176.673 -2.277 RESID 48 (Q): CA 60.000 60.000 58.678 1.323 RESID 48 (Q): CB 30.961 30.961 28.378 2.583 RESID 48 (Q): H 7.313 7.313 7.630 -0.317 RESID 49 (D): N 115.298 115.298 115.979 -0.681 RESID 49 (D): HA 4.703 4.703 4.599 0.104 RESID 49 (D): C 176.365 176.365 175.938 0.427 RESID 49 (D): CA 51.804 51.804 54.163 -2.359 RESID 49 (D): CB 40.204 40.204 41.279 -1.075 RESID 50 (K): N 124.506 124.506 117.790 6.716 RESID 50 (K): HA 4.593 4.593 4.646 -0.053 RESID 50 (K): C 173.073 173.073 175.103 -2.030 RESID 50 (K): CA 54.603 54.603 55.382 -0.779 RESID 50 (K): CB 33.504 33.504 35.344 -1.840 RESID 51 (Y): N 119.088 119.088 115.305 3.783 RESID 51 (Y): HA 6.079 6.079 5.607 0.472 RESID 51 (Y): C 175.893 175.893 174.975 0.918 RESID 51 (Y): CA 56.407 56.407 57.059 -0.652 RESID 51 (Y): CB 42.658 42.658 42.619 0.039 RESID 51 (Y): H 7.772 7.772 8.035 -0.263 RESID 52 (V): N 112.744 112.744 114.144 -1.400 RESID 52 (V): HA 5.485 5.485 5.206 0.279 RESID 52 (V): C 173.932 173.932 173.877 0.055 RESID 52 (V): CA 58.843 58.843 59.823 -0.980 RESID 52 (V): CB 36.318 36.318 35.777 0.541 RESID 52 (V): H 8.636 8.636 8.667 -0.031 RESID 53 (L): N 124.951 124.951 119.697 5.254 RESID 53 (L): HA 4.902 4.902 5.290 -0.388 RESID 53 (L): C 175.011 175.011 174.609 0.402 RESID 53 (L): CA 52.768 52.768 53.786 -1.018 RESID 53 (L): CB 45.254 45.254 46.166 -0.912 RESID 53 (L): H 9.163 9.163 8.827 0.336 RESID 54 (V): N 128.590 128.590 123.102 5.488 RESID 54 (V): HA 4.427 4.427 4.916 -0.489 RESID 54 (V): C 173.920 173.920 174.490 -0.570 RESID 54 (V): CA 62.000 62.000 61.196 0.804 RESID 54 (V): CB 32.659 32.659 35.018 -2.359 RESID 54 (V): H 8.635 8.635 8.342 0.293 RESID 55 (V): N 128.366 128.366 127.635 0.731 RESID 55 (V): HA 5.130 5.130 4.763 0.367 RESID 55 (V): C 174.780 174.780 174.692 0.088 RESID 55 (V): CA 59.759 59.759 61.224 -1.465 RESID 55 (V): CB 32.870 32.870 32.347 0.523 RESID 55 (V): H 8.592 8.592 9.070 -0.478 RESID 56 (T): N 117.480 117.480 122.594 -5.114 RESID 56 (T): HA 6.170 6.170 5.116 1.054 RESID 56 (T): C 172.940 172.940 173.928 -0.988 RESID 56 (T): CA 58.470 58.470 60.849 -2.379 RESID 56 (T): CB 70.116 70.116 71.837 -1.721 RESID 56 (T): H 8.400 8.400 8.628 -0.228 RESID 57 (S): N 127.922 127.922 119.965 7.957 RESID 57 (S): HA 5.474 5.474 5.015 0.459 RESID 57 (S): C 173.902 173.902 173.986 -0.084 RESID 57 (S): CA 56.692 56.692 57.249 -0.557 RESID 57 (S): CB 64.142 64.142 64.402 -0.260 RESID 57 (S): H 8.061 8.061 8.995 -0.934 RESID 58 (T): N 108.858 108.858 115.376 -6.518 RESID 58 (T): HA 4.441 4.441 5.077 -0.636 RESID 58 (T): C 172.910 172.910 174.074 -1.164 RESID 58 (T): CA 62.079 62.079 60.862 1.217 RESID 58 (T): CB 72.387 72.387 71.115 1.272 RESID 58 (T): H 6.312 6.312 8.151 -1.839 RESID 59 (T): N 122.985 122.985 113.009 9.976 RESID 59 (T): HA 3.349 3.349 4.482 -1.133 RESID 59 (T): C 172.660 172.660 174.498 -1.838 RESID 59 (T): CA 58.528 58.528 61.076 -2.548 RESID 59 (T): CB 69.981 69.981 70.874 -0.893 RESID 59 (T): H 8.799 8.799 8.849 -0.050 RESID 60 (G): N 107.060 107.060 109.028 -1.968 RESID 60 (G): C 175.153 175.153 174.267 0.886 RESID 60 (G): CA 47.536 47.536 46.304 1.232 RESID 60 (G): H 8.141 8.141 8.613 -0.472 RESID 61 (Q): N 121.782 121.782 115.622 6.160 RESID 61 (Q): HA 4.443 4.443 3.889 0.554 RESID 61 (Q): C 175.766 175.766 176.377 -0.611 RESID 61 (Q): CA 55.634 55.634 55.914 -0.281 RESID 61 (Q): CB 27.455 27.455 27.206 0.249 RESID 61 (Q): H 8.979 8.979 8.404 0.575 RESID 62 (G): N 107.952 107.952 104.128 3.824 RESID 62 (G): C 173.048 173.048 173.707 -0.659 RESID 62 (G): CA 46.231 46.231 44.562 1.669 RESID 62 (G): H 8.212 8.212 8.465 -0.253 RESID 63 (D): N 120.902 120.902 120.653 0.249 RESID 63 (D): HA 4.626 4.626 4.603 0.023 RESID 63 (D): C 175.914 175.914 176.045 -0.131 RESID 63 (D): CA 53.562 53.562 53.344 0.218 RESID 63 (D): CB 43.298 43.298 42.379 0.919 RESID 64 (L): N 120.919 120.919 121.790 -0.871 RESID 64 (L): HA 4.270 4.270 4.422 -0.152 RESID 64 (L): C 173.858 173.858 175.580 -1.722 RESID 64 (L): CA 52.798 52.798 53.623 -0.825 RESID 64 (L): CB 42.116 42.116 41.668 0.448 RESID 64 (L): H 8.228 8.228 8.331 -0.103 RESID 65 (P): HA 4.101 4.101 4.358 -0.257 RESID 65 (P): C 176.766 176.766 177.559 -0.793 RESID 65 (P): CA 62.595 62.595 62.448 0.147 RESID 65 (P): CB 32.509 32.509 32.574 -0.065 RESID 66 (D): N 122.708 122.708 123.797 -1.089 RESID 66 (D): HA 4.163 4.163 4.319 -0.156 RESID 66 (D): C 178.411 178.411 178.422 -0.011 RESID 66 (D): CA 57.800 57.800 56.904 0.896 RESID 66 (D): CB 40.476 40.476 40.837 -0.361 RESID 67 (S): N 112.123 112.123 115.699 -3.576 RESID 67 (S): HA 4.295 4.295 4.331 -0.036 RESID 67 (S): C 175.629 175.629 175.108 0.521 RESID 67 (S): CA 60.793 60.793 61.023 -0.230 RESID 67 (S): CB 64.140 64.140 63.344 0.796 RESID 67 (S): H 8.516 8.516 7.707 0.809 RESID 68 (I): N 121.520 121.520 119.554 1.966 RESID 68 (I): HA 5.116 5.116 4.378 0.739 RESID 68 (I): C 174.838 174.838 175.658 -0.820 RESID 68 (I): CA 60.748 60.748 60.280 0.468 RESID 68 (I): CB 43.018 43.018 38.877 4.141 RESID 68 (I): H 7.964 7.964 8.267 -0.303 RESID 69 (V): N 126.643 126.643 123.745 2.898 RESID 69 (V): HA 3.690 3.690 3.853 -0.163 RESID 69 (V): C 174.622 174.622 174.814 -0.192 RESID 69 (V): CA 68.856 68.856 69.299 -0.443 RESID 69 (V): CB 29.982 29.982 29.450 0.532 RESID 69 (V): H 7.385 7.385 7.598 -0.213 RESID 70 (P): HA 4.278 4.278 4.256 0.022 RESID 70 (P): C 180.963 180.963 177.676 3.287 RESID 70 (P): CA 66.590 66.590 65.848 0.742 RESID 70 (P): CB 30.902 30.902 31.073 -0.171 RESID 71 (L): N 119.953 119.953 118.732 1.221 RESID 71 (L): HA 3.817 3.817 4.300 -0.483 RESID 71 (L): C 176.465 176.465 177.668 -1.203 RESID 71 (L): CA 158.320 158.320 57.201 101.119 RESID 71 (L): CB 41.354 41.354 42.391 -1.037 RESID 71 (L): H 7.927 7.927 7.729 0.198 RESID 72 (F): N 120.155 120.155 120.848 -0.693 RESID 72 (F): HA 3.179 3.179 3.799 -0.620 RESID 72 (F): C 176.121 176.121 177.194 -1.073 RESID 72 (F): CA 62.036 62.036 61.931 0.105 RESID 72 (F): CB 39.907 39.907 39.407 0.500 RESID 72 (F): H 7.990 7.990 8.704 -0.714 RESID 73 (Q): N 116.352 116.352 116.287 0.065 RESID 73 (Q): HA 3.539 3.539 3.934 -0.395 RESID 73 (Q): C 177.978 177.978 178.796 -0.818 RESID 73 (Q): CA 58.269 58.269 58.209 0.060 RESID 73 (Q): CB 28.275 28.275 28.003 0.272 RESID 73 (Q): H 9.016 9.016 8.654 0.362 RESID 74 (G): N 107.774 107.774 107.761 0.013 RESID 74 (G): C 175.863 175.863 175.959 -0.096 RESID 74 (G): CA 47.371 47.371 45.616 1.755 RESID 74 (G): H 8.024 8.024 7.231 0.793 RESID 75 (I): N 124.254 124.254 122.988 1.266 RESID 75 (I): HA 3.050 3.050 3.362 -0.312 RESID 75 (I): C 178.632 178.632 177.141 1.491 RESID 75 (I): CA 65.480 65.480 64.923 0.557 RESID 75 (I): CB 38.040 38.040 37.386 0.654 RESID 75 (I): H 8.212 8.212 8.110 0.102 RESID 76 (K): N 119.953 119.953 119.246 0.707 RESID 76 (K): HA 3.304 3.304 3.665 -0.361 RESID 76 (K): C 177.897 177.897 177.773 0.124 RESID 76 (K): CA 59.880 59.880 59.602 0.278 RESID 76 (K): CB 32.340 32.340 32.066 0.274 RESID 77 (D): N 115.846 115.846 115.474 0.372 RESID 77 (D): HA 4.485 4.485 4.508 -0.023 RESID 77 (D): C 178.849 178.849 177.575 1.274 RESID 77 (D): CA 56.370 56.370 55.864 0.506 RESID 77 (D): CB 41.310 41.310 41.330 -0.020 RESID 78 (S): N 113.177 113.177 114.498 -1.321 RESID 78 (S): HA 4.743 4.743 4.348 0.395 RESID 78 (S): C 174.649 174.649 175.945 -1.296 RESID 78 (S): CA 64.730 64.730 60.537 4.193 RESID 78 (S): CB 60.090 60.090 63.819 -3.729 RESID 78 (S): H 8.277 8.277 8.187 0.090 RESID 79 (L): N 121.498 121.498 119.929 1.569 RESID 79 (L): HA 4.834 4.834 4.252 0.582 RESID 79 (L): C 176.270 176.270 178.842 -2.572 RESID 79 (L): CA 54.140 54.140 56.113 -1.973 RESID 79 (L): CB 39.170 39.170 42.344 -3.174 RESID 79 (L): H 7.010 7.010 7.510 -0.500 RESID 80 (G): N 109.713 109.713 107.438 2.275 RESID 80 (G): C 173.710 173.710 174.260 -0.550 RESID 80 (G): CA 46.360 46.360 46.576 -0.216 RESID 80 (G): H 7.500 7.500 8.403 -0.903 RESID 81 (F): N 122.163 122.163 120.416 1.747 RESID 81 (F): HA 5.052 5.052 4.934 0.118 RESID 81 (F): C 174.406 174.406 172.728 1.678 RESID 81 (F): CA 57.290 57.290 57.767 -0.477 RESID 81 (F): CB 40.680 40.680 41.879 -1.199 RESID 81 (F): H 8.005 8.005 7.964 0.041 RESID 82 (Q): N 126.999 126.999 122.697 4.302 RESID 82 (Q): HA 4.886 4.886 4.652 0.234 RESID 82 (Q): C 172.761 172.761 173.117 -0.356 RESID 82 (Q): CA 54.270 54.270 52.781 1.489 RESID 82 (Q): CB 32.570 32.570 31.635 0.935 RESID 82 (Q): H 9.563 9.563 8.492 1.071 RESID 83 (P): HA 4.374 4.374 4.349 0.025 RESID 83 (P): C 178.201 178.201 176.775 1.426 RESID 83 (P): CA 63.796 63.796 63.534 0.262 RESID 83 (P): CB 31.883 31.883 32.413 -0.530 RESID 84 (N): N 117.556 117.556 115.914 1.642 RESID 84 (N): HA 4.782 4.782 4.696 0.086 RESID 84 (N): C 173.437 173.437 174.284 -0.847 RESID 84 (N): CA 52.580 52.580 52.665 -0.085 RESID 84 (N): CB 39.390 39.390 40.167 -0.777 RESID 84 (N): H 8.535 8.535 8.310 0.225 RESID 85 (L): N 125.064 125.064 123.206 1.858 RESID 85 (L): HA 4.041 4.041 4.293 -0.252 RESID 85 (L): C 175.826 175.826 175.486 0.340 RESID 85 (L): CA 55.888 55.888 56.121 -0.233 RESID 85 (L): CB 42.451 42.451 42.124 0.327 RESID 85 (L): H 7.241 7.241 7.594 -0.353 RESID 86 (R): N 129.319 129.319 125.298 4.021 RESID 86 (R): HA 5.776 5.776 5.528 0.248 RESID 86 (R): C 175.521 175.521 175.500 0.021 RESID 86 (R): CA 54.547 54.547 54.904 -0.357 RESID 86 (R): CB 32.947 32.947 33.299 -0.352 RESID 87 (Y): N 118.245 118.245 121.450 -3.205 RESID 87 (Y): HA 6.749 6.749 5.897 0.852 RESID 87 (Y): C 172.904 172.904 173.514 -0.610 RESID 87 (Y): CA 55.258 55.258 56.259 -1.001 RESID 87 (Y): CB 44.978 44.978 41.723 3.255 RESID 87 (Y): H 8.870 8.870 8.993 -0.123 RESID 88 (G): N 108.645 108.645 104.393 4.252 RESID 88 (G): C 172.706 172.706 171.571 1.135 RESID 88 (G): CA 43.718 43.718 43.765 -0.047 RESID 88 (G): H 8.960 8.960 8.027 0.933 RESID 89 (V): N 118.644 118.644 119.553 -0.909 RESID 89 (V): HA 5.062 5.062 4.629 0.433 RESID 89 (V): C 173.120 173.120 174.022 -0.902 RESID 89 (V): CA 60.900 60.900 59.695 1.205 RESID 89 (V): CB 36.482 36.482 34.140 2.342 RESID 89 (V): H 7.542 7.542 8.346 -0.804 RESID 90 (I): N 125.753 125.753 125.611 0.142 RESID 90 (I): HA 3.872 3.872 4.010 -0.138 RESID 90 (I): C 172.415 172.415 173.585 -1.170 RESID 90 (I): CA 60.913 60.913 59.823 1.090 RESID 90 (I): CB 39.908 39.908 39.319 0.589 RESID 90 (I): H 8.791 8.791 8.922 -0.131 RESID 91 (A): N 130.575 130.575 129.718 0.857 RESID 91 (A): HA 5.085 5.085 5.554 -0.469 RESID 91 (A): C 174.101 174.101 174.786 -0.685 RESID 91 (A): CA 48.820 48.820 49.248 -0.428 RESID 91 (A): CB 22.050 22.050 23.049 -0.999 RESID 91 (A): H 9.323 9.323 8.895 0.428 RESID 92 (L): N 125.621 125.621 122.343 3.278 RESID 92 (L): HA 4.746 4.746 5.171 -0.425 RESID 92 (L): C 178.320 178.320 175.267 3.053 RESID 92 (L): CA 56.910 56.910 53.242 3.668 RESID 92 (L): CB 43.450 43.450 46.092 -2.642 RESID 92 (L): H 8.038 8.038 8.510 -0.472 RESID 93 (G): N 112.841 112.841 110.375 2.466 RESID 93 (G): C 174.247 174.247 171.526 2.721 RESID 93 (G): CA 46.810 46.810 45.908 0.902 RESID 93 (G): H 8.693 8.693 8.426 0.267 RESID 94 (D): N 123.084 123.084 120.526 2.558 RESID 94 (D): HA 5.598 5.598 5.475 0.123 RESID 94 (D): C 176.405 176.405 176.326 0.079 RESID 94 (D): CA 54.740 54.740 53.191 1.548 RESID 94 (D): CB 43.760 43.760 43.373 0.387 RESID 95 (S): N 126.113 126.113 120.948 5.165 RESID 95 (S): HA 3.913 3.913 4.272 -0.359 RESID 95 (S): C 175.379 175.379 175.296 0.083 RESID 95 (S): CA 60.450 60.450 59.078 1.372 RESID 95 (S): CB 61.450 61.450 62.396 -0.946 RESID 95 (S): H 9.350 9.350 9.551 -0.201 RESID 96 (S): N 120.350 120.350 115.836 4.514 RESID 96 (S): HA 4.095 4.095 4.224 -0.129 RESID 96 (S): C 174.154 174.154 173.468 0.686 RESID 96 (S): CA 60.532 60.532 59.334 1.198 RESID 96 (S): CB 62.714 62.714 63.305 -0.591 RESID 96 (S): H 9.232 9.232 8.309 0.923 RESID 97 (Y): N 121.261 121.261 118.239 3.022 RESID 97 (Y): HA 4.317 4.317 4.712 -0.395 RESID 97 (Y): C 175.741 175.741 175.837 -0.096 RESID 97 (Y): CA 57.308 57.308 56.592 0.716 RESID 97 (Y): CB 38.578 38.578 40.540 -1.962 RESID 97 (Y): H 7.867 7.867 7.480 0.387 RESID 98 (V): N 119.295 119.295 117.384 1.911 RESID 98 (V): HA 3.880 3.880 4.061 -0.181 RESID 98 (V): C 177.551 177.551 175.366 2.185 RESID 98 (V): CA 65.000 65.000 63.735 1.265 RESID 98 (V): CB 31.975 31.975 31.621 0.354 RESID 98 (V): H 8.287 8.287 8.478 -0.191 RESID 99 (N): N 118.985 118.985 118.126 0.859 RESID 99 (N): HA 5.057 5.057 4.915 0.142 RESID 99 (N): C 177.463 177.463 174.184 3.279 RESID 99 (N): CA 52.526 52.526 52.054 0.472 RESID 99 (N): CB 37.406 37.406 38.578 -1.172 RESID 99 (N): H 8.312 8.312 7.997 0.315 RESID 100 (F): N 127.036 127.036 123.766 3.270 RESID 100 (F): HA 5.103 5.103 4.384 0.719 RESID 100 (F): C 175.806 175.806 175.568 0.238 RESID 100 (F): CA 57.180 57.180 59.008 -1.828 RESID 100 (F): CB 39.179 39.179 39.299 -0.120 RESID 100 (F): H 8.144 8.144 8.299 -0.155 RESID 101 (C): N 120.536 120.536 123.820 -3.284 RESID 101 (C): HA 3.505 3.505 3.842 -0.337 RESID 101 (C): C 175.061 175.061 175.668 -0.607 RESID 101 (C): CA 63.460 63.460 59.895 3.564 RESID 101 (C): CB 25.123 25.123 25.512 -0.389 RESID 101 (C): H 9.459 9.459 8.943 0.516 RESID 102 (N): N 115.763 115.763 119.197 -3.434 RESID 102 (N): HA 4.222 4.222 4.418 -0.196 RESID 102 (N): C 177.024 177.024 176.840 0.184 RESID 102 (N): CA 56.919 56.919 56.030 0.889 RESID 102 (N): CB 39.207 39.207 38.565 0.642 RESID 102 (N): H 7.188 7.188 8.400 -1.212 RESID 103 (G): N 109.259 109.259 105.767 3.492 RESID 103 (G): C 174.936 174.936 175.234 -0.298 RESID 103 (G): CA 46.868 46.868 46.620 0.248 RESID 103 (G): H 9.310 9.310 8.107 1.203 RESID 104 (G): N 107.133 107.133 108.911 -1.778 RESID 104 (G): C 174.918 174.918 176.397 -1.479 RESID 104 (G): CA 47.125 47.125 45.518 1.607 RESID 104 (G): H 6.864 6.864 7.629 -0.765 RESID 105 (K): N 120.477 120.477 123.601 -3.124 RESID 105 (K): HA 3.909 3.909 4.018 -0.109 RESID 105 (K): C 179.483 179.483 178.846 0.637 RESID 105 (K): CA 60.559 60.559 59.578 0.981 RESID 105 (K): CB 32.086 32.086 32.290 -0.204 RESID 106 (Q): N 119.776 119.776 118.002 1.774 RESID 106 (Q): HA 4.176 4.176 4.077 0.099 RESID 106 (Q): C 179.395 179.395 178.223 1.172 RESID 106 (Q): CA 59.116 59.116 59.038 0.078 RESID 106 (Q): CB 29.337 29.337 28.574 0.763 RESID 106 (Q): H 8.516 8.516 8.269 0.247 RESID 107 (F): N 123.271 123.271 118.762 4.509 RESID 107 (F): HA 4.212 4.212 4.408 -0.196 RESID 107 (F): C 178.316 178.316 176.970 1.346 RESID 107 (F): CA 62.570 62.570 60.744 1.826 RESID 107 (F): CB 39.919 39.919 39.289 0.630 RESID 107 (F): H 7.746 7.746 7.986 -0.240 RESID 108 (D): N 117.940 117.940 121.065 -3.125 RESID 108 (D): HA 4.377 4.377 4.686 -0.309 RESID 108 (D): C 177.416 177.416 178.093 -0.677 RESID 108 (D): CA 58.469 58.469 56.781 1.688 RESID 108 (D): CB 44.090 44.090 41.200 2.889 RESID 109 (A): N 118.985 118.985 123.027 -4.042 RESID 109 (A): HA 4.060 4.060 4.060 -0.000 RESID 109 (A): C 180.599 180.599 179.573 1.026 RESID 109 (A): CA 55.118 55.118 55.221 -0.103 RESID 109 (A): CB 18.137 18.137 18.317 -0.180 RESID 109 (A): H 8.290 8.290 8.247 0.043 RESID 110 (L): N 120.842 120.842 118.206 2.636 RESID 110 (L): HA 4.086 4.086 3.835 0.251 RESID 110 (L): C 177.909 177.909 177.680 0.229 RESID 110 (L): CA 57.797 57.797 57.737 0.060 RESID 110 (L): CB 41.679 41.679 41.637 0.042 RESID 110 (L): H 7.749 7.749 7.923 -0.174 RESID 111 (L): N 117.658 117.658 115.700 1.958 RESID 111 (L): HA 3.713 3.713 4.026 -0.313 RESID 111 (L): C 179.924 179.924 179.194 0.730 RESID 111 (L): CA 58.212 58.212 56.826 1.386 RESID 111 (L): CB 38.962 38.962 41.900 -2.938 RESID 111 (L): H 7.737 7.737 7.110 0.627 RESID 112 (Q): N 119.073 119.073 118.965 0.108 RESID 112 (Q): HA 4.142 4.142 4.111 0.031 RESID 112 (Q): C 181.257 181.257 179.238 2.019 RESID 112 (Q): CA 58.985 58.985 58.039 0.946 RESID 112 (Q): CB 29.368 29.368 27.955 1.413 RESID 112 (Q): H 8.462 8.462 8.681 -0.219 RESID 113 (E): N 123.470 123.470 119.617 3.853 RESID 113 (E): HA 4.193 4.193 4.106 0.087 RESID 113 (E): C 178.068 178.068 177.434 0.634 RESID 113 (E): CA 59.243 59.243 58.511 0.732 RESID 113 (E): CB 29.288 29.288 29.539 -0.251 RESID 114 (Q): N 117.862 117.862 115.643 2.219 RESID 114 (Q): HA 4.599 4.599 4.549 0.050 RESID 114 (Q): C 174.545 174.545 174.995 -0.450 RESID 114 (Q): CA 56.487 56.487 54.635 1.852 RESID 114 (Q): CB 25.764 25.764 29.205 -3.441 RESID 114 (Q): H 7.510 7.510 7.536 -0.026 RESID 115 (S): N 109.754 109.754 111.062 -1.308 RESID 115 (S): HA 4.193 4.193 4.082 0.111 RESID 115 (S): C 172.384 172.384 173.675 -1.291 RESID 115 (S): CA 60.405 60.405 59.524 0.881 RESID 115 (S): CB 61.365 61.365 61.690 -0.325 RESID 115 (S): H 7.942 7.942 8.058 -0.116 RESID 116 (A): N 121.647 121.647 123.511 -1.864 RESID 116 (A): HA 4.803 4.803 4.335 0.468 RESID 116 (A): C 176.827 176.827 177.421 -0.594 RESID 116 (A): CA 51.772 51.772 52.826 -1.054 RESID 116 (A): CB 21.370 21.370 19.857 1.513 RESID 116 (A): H 7.798 7.798 7.530 0.268 RESID 117 (Q): N 118.679 118.679 117.719 0.960 RESID 117 (Q): HA 4.611 4.611 4.790 -0.179 RESID 117 (Q): C 173.863 173.863 174.758 -0.895 RESID 117 (Q): CA 54.672 54.672 54.904 -0.232 RESID 117 (Q): CB 30.843 30.843 33.600 -2.757 RESID 117 (Q): H 8.591 8.591 8.722 -0.131 RESID 118 (R): N 128.711 128.711 121.306 7.405 RESID 118 (R): HA 3.359 3.359 5.080 -1.721 RESID 118 (R): C 176.859 176.859 175.862 0.997 RESID 118 (R): CA 56.149 56.149 55.441 0.708 RESID 118 (R): CB 30.320 30.320 33.059 -2.740 RESID 119 (V): N 132.609 132.609 121.195 11.414 RESID 119 (V): HA 4.128 4.128 4.264 -0.136 RESID 119 (V): C 176.801 176.801 174.387 2.414 RESID 119 (V): CA 62.278 62.278 62.013 0.265 RESID 119 (V): CB 32.689 32.689 31.080 1.609 RESID 119 (V): H 9.568 9.568 9.115 0.453 RESID 120 (G): N 116.879 116.879 106.449 10.430 RESID 120 (G): C 172.806 172.806 172.059 0.747 RESID 120 (G): CA 44.087 44.087 45.155 -1.068 RESID 120 (G): H 8.771 8.771 7.670 1.101 RESID 121 (E): N 119.353 119.353 119.059 0.294 RESID 121 (E): HA 4.671 4.671 4.753 -0.082 RESID 121 (E): C 177.354 177.354 175.742 1.612 RESID 121 (E): CA 54.568 54.568 54.843 -0.275 RESID 121 (E): CB 31.658 31.658 33.181 -1.523 RESID 122 (M): N 123.600 123.600 124.032 -0.432 RESID 122 (M): HA 4.469 4.469 4.576 -0.107 RESID 122 (M): C 175.555 175.555 175.517 0.038 RESID 122 (M): CA 56.925 56.925 56.190 0.735 RESID 122 (M): CB 34.256 34.256 33.132 1.124 RESID 122 (M): H 8.917 8.917 8.665 0.252 RESID 123 (L): N 130.351 130.351 127.798 2.553 RESID 123 (L): HA 4.348 4.348 4.452 -0.104 RESID 123 (L): C 173.492 173.492 174.774 -1.282 RESID 123 (L): CA 53.800 53.800 54.437 -0.637 RESID 123 (L): CB 41.185 41.185 42.698 -1.513 RESID 123 (L): H 7.667 7.667 8.543 -0.876 RESID 124 (L): N 127.925 127.925 127.342 0.583 RESID 124 (L): HA 5.059 5.059 4.670 0.389 RESID 124 (L): C 176.395 176.395 176.316 0.079 RESID 124 (L): CA 54.190 54.190 53.335 0.855 RESID 124 (L): CB 41.240 41.240 42.086 -0.846 RESID 124 (L): H 8.385 8.385 8.421 -0.036 RESID 125 (I): N 125.353 125.353 124.597 0.756 RESID 125 (I): HA 4.168 4.168 4.072 0.096 RESID 125 (I): C 173.620 173.620 175.131 -1.511 RESID 125 (I): CA 61.563 61.563 62.036 -0.473 RESID 125 (I): CB 39.350 39.350 39.070 0.280 RESID 125 (I): H 8.991 8.991 8.540 0.451 RESID 126 (D): N 126.912 126.912 127.535 -0.623 RESID 126 (D): HA 5.057 5.057 5.346 -0.289 RESID 126 (D): C 177.281 177.281 176.431 0.850 RESID 126 (D): CA 51.650 51.650 52.600 -0.950 RESID 126 (D): CB 42.040 42.040 41.988 0.052 RESID 127 (A): N 131.253 131.253 130.372 0.881 RESID 127 (A): HA 4.319 4.319 4.435 -0.116 RESID 127 (A): C 178.727 178.727 178.306 0.421 RESID 127 (A): CA 54.820 54.820 54.042 0.778 RESID 127 (A): CB 19.130 19.130 18.975 0.155 RESID 127 (A): H 10.021 10.021 9.027 0.994 RESID 128 (S): N 111.765 111.765 114.031 -2.266 RESID 128 (S): HA 4.208 4.208 4.253 -0.045 RESID 128 (S): C 174.873 174.873 175.392 -0.519 RESID 128 (S): CA 62.010 62.010 60.695 1.315 RESID 128 (S): CB 63.330 63.330 63.621 -0.291 RESID 128 (S): H 8.402 8.402 8.476 -0.074 RESID 129 (E): N 119.983 119.983 116.009 3.974 RESID 129 (E): HA 4.474 4.474 4.433 0.041 RESID 129 (E): C 176.030 176.030 176.242 -0.212 RESID 129 (E): CA 56.407 56.407 56.223 0.184 RESID 129 (E): CB 32.430 32.430 31.063 1.367 RESID 130 (N): N 116.806 116.806 119.859 -3.053 RESID 130 (N): HA 5.245 5.245 5.172 0.073 RESID 130 (N): C 171.685 171.685 174.098 -2.413 RESID 130 (N): CA 51.020 51.020 50.148 0.872 RESID 130 (N): CB 40.180 40.180 40.685 -0.505 RESID 130 (N): H 8.440 8.440 7.907 0.533 RESID 131 (P): HA 4.564 4.564 4.423 0.141 RESID 131 (P): C 176.382 176.382 176.808 -0.426 RESID 131 (P): CA 63.853 63.853 63.107 0.746 RESID 131 (P): CB 32.247 32.247 32.067 0.180 RESID 132 (E): N 120.155 120.155 120.911 -0.756 RESID 132 (E): HA 5.107 5.107 4.798 0.309 RESID 132 (E): C 174.629 174.629 175.195 -0.566 RESID 132 (E): CA 53.055 53.055 53.854 -0.799 RESID 132 (E): CB 29.318 29.318 29.834 -0.515 RESID 133 (P): HA 4.000 4.000 4.105 -0.105 RESID 133 (P): C 177.798 177.798 178.453 -0.655 RESID 133 (P): CA 65.684 65.684 65.496 0.188 RESID 133 (P): CB 31.833 31.833 32.053 -0.220 RESID 134 (E): N 123.048 123.048 119.879 3.169 RESID 134 (E): HA 5.300 5.300 4.028 1.272 RESID 134 (E): C 178.429 178.429 177.930 0.499 RESID 134 (E): CA 57.494 57.494 59.722 -2.228 RESID 134 (E): CB 26.760 26.760 28.826 -2.066 RESID 135 (T): N 113.971 113.971 111.236 2.735 RESID 135 (T): HA 4.176 4.176 4.214 -0.038 RESID 135 (T): C 176.490 176.490 175.977 0.513 RESID 135 (T): CA 64.979 64.979 65.185 -0.206 RESID 135 (T): CB 69.064 69.064 68.568 0.496 RESID 135 (T): H 8.025 8.025 8.067 -0.042 RESID 136 (E): N 119.297 119.297 118.700 0.597 RESID 136 (E): HA 4.600 4.600 4.582 0.018 RESID 136 (E): C 178.528 178.528 176.742 1.786 RESID 136 (E): CA 56.407 56.407 56.576 -0.169 RESID 136 (E): CB 32.221 32.221 30.735 1.486 RESID 137 (S): N 117.339 117.339 113.562 3.777 RESID 137 (S): HA 4.019 4.019 4.736 -0.717 RESID 137 (S): C 175.727 175.727 175.123 0.604 RESID 137 (S): CA 62.337 62.337 59.405 2.932 RESID 137 (S): CB 61.527 61.527 65.713 -4.186 RESID 137 (S): H 8.905 8.905 7.993 0.912 RESID 138 (N): N 124.278 124.278 122.027 2.251 RESID 138 (N): HA 4.621 4.621 4.678 -0.057 RESID 138 (N): C 175.787 175.787 174.662 1.125 RESID 138 (N): CA 57.690 57.690 57.410 0.280 RESID 138 (N): CB 34.196 34.196 36.728 -2.532 RESID 138 (N): H 8.481 8.481 8.774 -0.293 RESID 139 (P): HA 4.469 4.469 4.333 0.136 RESID 139 (P): C 180.133 180.133 178.293 1.840 RESID 139 (P): CA 65.698 65.698 65.536 0.162 RESID 139 (P): CB 30.591 30.591 31.515 -0.924 RESID 140 (W): N 120.294 120.294 119.339 0.955 RESID 140 (W): HA 4.341 4.341 4.387 -0.046 RESID 140 (W): C 179.336 179.336 177.867 1.469 RESID 140 (W): CA 62.303 62.303 60.862 1.441 RESID 140 (W): CB 30.884 30.884 29.403 1.481 RESID 140 (W): H 7.067 7.067 7.810 -0.743 RESID 141 (V): N 123.735 123.735 117.933 5.802 RESID 141 (V): HA 3.763 3.763 3.656 0.107 RESID 141 (V): C 177.493 177.493 178.451 -0.958 RESID 141 (V): CA 66.720 66.720 66.707 0.013 RESID 141 (V): CB 31.420 31.420 31.690 -0.270 RESID 141 (V): H 9.699 9.699 8.279 1.420 RESID 142 (E): N 120.710 120.710 117.438 3.272 RESID 142 (E): HA 3.752 3.752 4.139 -0.387 RESID 142 (E): C 178.906 178.906 177.341 1.565 RESID 142 (E): CA 59.516 59.516 58.635 0.881 RESID 142 (E): CB 29.579 29.579 29.513 0.066 RESID 143 (Q): N 115.452 115.452 120.406 -4.954 RESID 143 (Q): HA 4.333 4.333 4.271 0.062 RESID 143 (Q): C 177.691 177.691 176.840 0.851 RESID 143 (Q): CA 59.232 59.232 58.664 0.567 RESID 143 (Q): CB 28.564 28.564 29.567 -1.003 RESID 144 (W): N 127.610 127.610 123.190 4.420 RESID 144 (W): HA 3.355 3.355 4.046 -0.691 RESID 144 (W): C 178.191 178.191 178.707 -0.516 RESID 144 (W): CA 62.853 62.853 61.079 1.774 RESID 144 (W): CB 28.564 28.564 28.843 -0.279 RESID 144 (W): H 9.263 9.263 8.780 0.483 RESID 145 (G): N 129.700 129.700 104.712 24.988 RESID 145 (G): C 177.335 177.335 175.568 1.767 RESID 145 (G): CA 46.801 46.801 47.296 -0.495 RESID 145 (G): H 8.841 8.841 8.185 0.656 RESID 146 (T): N 111.360 111.360 114.265 -2.905 RESID 146 (T): HA 4.329 4.329 4.136 0.193 RESID 146 (T): C 175.550 175.550 175.151 0.399 RESID 146 (T): CA 63.380 63.380 64.669 -1.289 RESID 146 (T): CB 69.764 69.764 68.431 1.333 RESID 146 (T): H 7.543 7.543 7.637 -0.094 RESID 147 (L): N 121.255 121.255 118.987 2.268 RESID 147 (L): HA 4.070 4.070 4.356 -0.286 RESID 147 (L): C 177.137 177.137 176.482 0.655 RESID 147 (L): CA 54.603 54.603 54.315 0.288 RESID 147 (L): CB 41.165 41.165 42.204 -1.039 RESID 147 (L): H 7.471 7.471 7.298 0.173 RESID 148 (L): N 117.751 117.751 120.213 -2.462 RESID 148 (L): HA 3.726 3.726 3.680 0.046 RESID 148 (L): C 175.594 175.594 177.007 -1.413 RESID 148 (L): CA 53.829 53.829 54.404 -0.575 RESID 148 (L): CB 39.700 39.700 40.728 -1.028 RESID 148 (L): H 6.483 6.483 7.144 -0.661 N HA C CA CB H RESID 3 (E): 2.379 -0.010 -0.594 0.706 -0.524 ----- RESID 4 (I): -4.996 0.074 -0.070 2.120 4.913 -0.040 RESID 5 (G): 6.200 ----- -1.081 0.305 ----- 0.413 RESID 6 (I): 1.862 0.709 -0.394 0.059 -0.064 0.318 RESID 7 (F): 1.062 -0.204 -0.502 1.100 1.808 -0.060 RESID 8 (V): 0.531 -0.248 -0.449 2.131 -0.543 -1.259 RESID 9 (G): 2.699 ----- -1.060 0.308 ----- 0.638 RESID 10 (T): 1.090 0.394 -2.184 0.118 1.533 -0.628 RESID 11 (M): 8.586 -0.044 1.686 0.436 0.516 2.183 RESID 12 (Y): 3.151 0.286 0.104 -2.165 -2.021 0.744 RESID 13 (G): 3.573 ----- 2.194 0.797 ----- 0.001 RESID 14 (N): 9.689 -0.026 2.248 1.903 -0.310 2.675 RESID 15 (S): 4.969 -0.400 -0.032 1.724 0.809 3.354 RESID 16 (L): -5.468 -0.041 -1.185 -0.159 0.147 -1.241 RESID 17 (L): 3.298 0.136 1.187 0.690 -0.506 -0.552 RESID 18 (V): -0.078 -0.386 0.995 0.931 0.490 0.407 RESID 19 (A): 0.683 -0.229 -1.507 0.310 2.409 0.853 RESID 20 (E): 0.889 0.134 1.715 0.096 -0.399 ----- RESID 21 (E): 3.186 -0.038 0.583 0.246 -0.195 ----- RESID 22 (A): -0.123 0.055 -0.340 -0.827 -0.127 -0.085 RESID 23 (E): 1.156 -0.505 -0.181 0.825 -0.683 ----- RESID 24 (A): 0.410 -0.057 1.202 0.346 -0.296 -0.071 RESID 25 (I): 3.016 -0.036 0.131 -0.427 1.164 -0.688 RESID 26 (L): -0.991 -0.012 0.805 -0.125 -0.738 0.336 RESID 27 (T): 2.167 0.331 1.661 -0.566 -0.177 0.753 RESID 28 (A): 3.511 0.069 0.622 0.433 -0.605 -0.444 RESID 29 (Q): 0.688 -0.067 0.098 0.668 0.046 -0.162 RESID 30 (G): 1.279 ----- 0.071 -0.366 ----- 0.348 RESID 31 (H): 0.254 0.134 0.560 -0.089 0.955 -0.362 RESID 32 (K): 3.391 -0.019 0.130 -0.020 -2.444 ----- RESID 33 (A): 5.452 0.269 -0.221 -1.210 -0.006 0.276 RESID 34 (T): 1.409 -0.226 -1.865 0.028 1.074 -0.668 RESID 35 (V): 0.664 -0.152 -0.706 -0.593 0.318 -0.077 RESID 36 (F): 1.904 -0.241 -1.292 0.607 -0.408 0.328 RESID 37 (E): 1.586 0.300 -0.117 -2.957 1.275 ----- RESID 38 (D): 3.414 -0.321 -0.006 3.631 -0.599 ----- RESID 39 (P): ----- -0.238 0.125 0.255 0.621 ----- RESID 40 (E): 3.076 -0.039 0.450 -0.629 1.040 ----- RESID 41 (L): 3.202 -0.134 0.844 0.529 -0.124 0.537 RESID 42 (S): -3.460 -0.187 0.601 0.232 -2.387 0.278 RESID 43 (D): 0.012 -0.175 -0.341 0.819 1.977 ----- RESID 44 (W): -2.226 -0.189 -0.897 0.918 -0.034 -0.046 RESID 45 (L): -6.727 0.078 0.626 -0.545 -0.320 -1.034 RESID 46 (P): ----- 0.195 -1.895 -0.299 0.496 ----- RESID 47 (Y): -1.679 -0.177 -1.862 -0.152 1.051 0.228 RESID 48 (Q): -1.773 -0.139 -2.277 1.323 2.583 -0.317 RESID 49 (D): -0.681 0.104 0.427 -2.359 -1.075 ----- RESID 50 (K): 6.716 -0.053 -2.030 -0.779 -1.840 ----- RESID 51 (Y): 3.783 0.472 0.918 -0.652 0.039 -0.263 RESID 52 (V): -1.400 0.279 0.055 -0.980 0.541 -0.031 RESID 53 (L): 5.254 -0.388 0.402 -1.018 -0.912 0.336 RESID 54 (V): 5.488 -0.489 -0.570 0.804 -2.359 0.293 RESID 55 (V): 0.731 0.367 0.088 -1.465 0.523 -0.478 RESID 56 (T): -5.114 1.054 -0.988 -2.379 -1.721 -0.228 RESID 57 (S): 7.957 0.459 -0.084 -0.557 -0.260 -0.934 RESID 58 (T): -6.518 -0.636 -1.164 1.217 1.272 -1.839 RESID 59 (T): 9.976 -1.133 -1.838 -2.548 -0.893 -0.050 RESID 60 (G): -1.968 ----- 0.886 1.232 ----- -0.472 RESID 61 (Q): 6.160 0.554 -0.611 -0.281 0.249 0.575 RESID 62 (G): 3.824 ----- -0.659 1.669 ----- -0.253 RESID 63 (D): 0.249 0.023 -0.131 0.218 0.919 ----- RESID 64 (L): -0.871 -0.152 -1.722 -0.825 0.448 -0.103 RESID 65 (P): ----- -0.257 -0.793 0.147 -0.065 ----- RESID 66 (D): -1.089 -0.156 -0.011 0.896 -0.361 ----- RESID 67 (S): -3.576 -0.036 0.521 -0.230 0.796 0.809 RESID 68 (I): 1.966 0.739 -0.820 0.468 4.141 -0.303 RESID 69 (V): 2.898 -0.163 -0.192 -0.443 0.532 -0.213 RESID 70 (P): ----- 0.022 3.287 0.742 -0.171 ----- RESID 71 (L): 1.221 -0.483 -1.203 101.119 -1.037 0.198 RESID 72 (F): -0.693 -0.620 -1.073 0.105 0.500 -0.714 RESID 73 (Q): 0.065 -0.395 -0.818 0.060 0.272 0.362 RESID 74 (G): 0.013 ----- -0.096 1.755 ----- 0.793 RESID 75 (I): 1.266 -0.312 1.491 0.557 0.654 0.102 RESID 76 (K): 0.707 -0.361 0.124 0.278 0.274 ----- RESID 77 (D): 0.372 -0.023 1.274 0.506 -0.020 ----- RESID 78 (S): -1.321 0.395 -1.296 4.193 -3.729 0.090 RESID 79 (L): 1.569 0.582 -2.572 -1.973 -3.174 -0.500 RESID 80 (G): 2.275 ----- -0.550 -0.216 ----- -0.903 RESID 81 (F): 1.747 0.118 1.678 -0.477 -1.199 0.041 RESID 82 (Q): 4.302 0.234 -0.356 1.489 0.935 1.071 RESID 83 (P): ----- 0.025 1.426 0.262 -0.530 ----- RESID 84 (N): 1.642 0.086 -0.847 -0.085 -0.777 0.225 RESID 85 (L): 1.858 -0.252 0.340 -0.233 0.327 -0.353 RESID 86 (R): 4.021 0.248 0.021 -0.357 -0.352 ----- RESID 87 (Y): -3.205 0.852 -0.610 -1.001 3.255 -0.123 RESID 88 (G): 4.252 ----- 1.135 -0.047 ----- 0.933 RESID 89 (V): -0.909 0.433 -0.902 1.205 2.342 -0.804 RESID 90 (I): 0.142 -0.138 -1.170 1.090 0.589 -0.131 RESID 91 (A): 0.857 -0.469 -0.685 -0.428 -0.999 0.428 RESID 92 (L): 3.278 -0.425 3.053 3.668 -2.642 -0.472 RESID 93 (G): 2.466 ----- 2.721 0.902 ----- 0.267 RESID 94 (D): 2.558 0.123 0.079 1.548 0.387 ----- RESID 95 (S): 5.165 -0.359 0.083 1.372 -0.946 -0.201 RESID 96 (S): 4.514 -0.129 0.686 1.198 -0.591 0.923 RESID 97 (Y): 3.022 -0.395 -0.096 0.716 -1.962 0.387 RESID 98 (V): 1.911 -0.181 2.185 1.265 0.354 -0.191 RESID 99 (N): 0.859 0.142 3.279 0.472 -1.172 0.315 RESID 100 (F): 3.270 0.719 0.238 -1.828 -0.120 -0.155 RESID 101 (C): -3.284 -0.337 -0.607 3.564 -0.389 0.516 RESID 102 (N): -3.434 -0.196 0.184 0.889 0.642 -1.212 RESID 103 (G): 3.492 ----- -0.298 0.248 ----- 1.203 RESID 104 (G): -1.778 ----- -1.479 1.607 ----- -0.765 RESID 105 (K): -3.124 -0.109 0.637 0.981 -0.204 ----- RESID 106 (Q): 1.774 0.099 1.172 0.078 0.763 0.247 RESID 107 (F): 4.509 -0.196 1.346 1.826 0.630 -0.240 RESID 108 (D): -3.125 -0.309 -0.677 1.688 2.889 ----- RESID 109 (A): -4.042 -0.000 1.026 -0.103 -0.180 0.043 RESID 110 (L): 2.636 0.251 0.229 0.060 0.042 -0.174 RESID 111 (L): 1.958 -0.313 0.730 1.386 -2.938 0.627 RESID 112 (Q): 0.108 0.031 2.019 0.946 1.413 -0.219 RESID 113 (E): 3.853 0.087 0.634 0.732 -0.251 ----- RESID 114 (Q): 2.219 0.050 -0.450 1.852 -3.441 -0.026 RESID 115 (S): -1.308 0.111 -1.291 0.881 -0.325 -0.116 RESID 116 (A): -1.864 0.468 -0.594 -1.054 1.513 0.268 RESID 117 (Q): 0.960 -0.179 -0.895 -0.232 -2.757 -0.131 RESID 118 (R): 7.405 -1.721 0.997 0.708 -2.740 ----- RESID 119 (V): 11.414 -0.136 2.414 0.265 1.609 0.453 RESID 120 (G): 10.430 ----- 0.747 -1.068 ----- 1.101 RESID 121 (E): 0.294 -0.082 1.612 -0.275 -1.523 ----- RESID 122 (M): -0.432 -0.107 0.038 0.735 1.124 0.252 RESID 123 (L): 2.553 -0.104 -1.282 -0.637 -1.513 -0.876 RESID 124 (L): 0.583 0.389 0.079 0.855 -0.846 -0.036 RESID 125 (I): 0.756 0.096 -1.511 -0.473 0.280 0.451 RESID 126 (D): -0.623 -0.289 0.850 -0.950 0.052 ----- RESID 127 (A): 0.881 -0.116 0.421 0.778 0.155 0.994 RESID 128 (S): -2.266 -0.045 -0.519 1.315 -0.291 -0.074 RESID 129 (E): 3.974 0.041 -0.212 0.184 1.367 ----- RESID 130 (N): -3.053 0.073 -2.413 0.872 -0.505 0.533 RESID 131 (P): ----- 0.141 -0.426 0.746 0.180 ----- RESID 132 (E): -0.756 0.309 -0.566 -0.799 -0.515 ----- RESID 133 (P): ----- -0.105 -0.655 0.188 -0.220 ----- RESID 134 (E): 3.169 1.272 0.499 -2.228 -2.066 ----- RESID 135 (T): 2.735 -0.038 0.513 -0.206 0.496 -0.042 RESID 136 (E): 0.597 0.018 1.786 -0.169 1.486 ----- RESID 137 (S): 3.777 -0.717 0.604 2.932 -4.186 0.912 RESID 138 (N): 2.251 -0.057 1.125 0.280 -2.532 -0.293 RESID 139 (P): ----- 0.136 1.840 0.162 -0.924 ----- RESID 140 (W): 0.955 -0.046 1.469 1.441 1.481 -0.743 RESID 141 (V): 5.802 0.107 -0.958 0.013 -0.270 1.420 RESID 142 (E): 3.272 -0.387 1.565 0.881 0.066 ----- RESID 143 (Q): -4.954 0.062 0.851 0.567 -1.003 ----- RESID 144 (W): 4.420 -0.691 -0.516 1.774 -0.279 0.483 RESID 145 (G): 24.988 ----- 1.767 -0.495 ----- 0.656 RESID 146 (T): -2.905 0.193 0.399 -1.289 1.333 -0.094 RESID 147 (L): 2.268 -0.286 0.655 0.288 -1.039 0.173 RESID 148 (L): -2.462 0.046 -1.413 -0.575 -1.028 -0.661 DATA CS_STAT_INFO N RMS: 4.157 ppm Count: 138 Average Difference: -1.584 +/- 3.858 ppm DATA CS_STAT_INFO HA RMS: 0.439 ppm Count: 161 Average Difference: 0.014 +/- 0.440 ppm DATA CS_STAT_INFO C RMS: 1.179 ppm Count: 147 Average Difference: -0.068 +/- 1.181 ppm DATA CS_STAT_INFO CA RMS: 8.425 ppm Count: 147 Average Difference: -0.987 +/- 8.396 ppm DATA CS_STAT_INFO CB RMS: 1.445 ppm Count: 133 Average Difference: 0.111 +/- 1.446 ppm DATA CS_STAT_INFO HN RMS: 0.736 ppm Count: 109 Average Difference: -0.092 +/- 0.733 ppm