REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3nmm_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGWGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 4.116 4.120 -0.007 0.000 0.244 1 V C 0.000 176.098 176.094 0.007 0.000 1.182 1 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 2 L N 4.643 125.877 121.223 0.019 0.000 2.367 2 L HA 0.153 4.650 4.340 0.034 -0.137 0.275 2 L C 0.481 177.362 176.870 0.019 0.000 1.129 2 L CA -0.657 54.202 54.840 0.032 0.000 0.839 2 L CB 0.248 42.344 42.059 0.061 0.000 1.133 2 L HN 0.293 8.534 8.230 0.018 0.000 0.453 3 S N 3.082 118.790 115.700 0.014 0.000 2.632 3 S HA 0.285 4.758 4.470 0.004 0.000 0.267 3 S C -0.344 174.258 174.600 0.004 0.000 1.276 3 S CA -2.109 56.095 58.200 0.006 0.000 0.998 3 S CB 0.691 63.892 63.200 0.001 0.000 0.953 3 S HN -0.031 8.600 8.310 0.015 -0.311 0.547 4 P HA -0.137 4.283 4.420 -0.002 0.000 0.218 4 P C 1.078 178.374 177.300 -0.006 0.000 1.149 4 P CA 2.722 65.821 63.100 -0.002 0.000 0.817 4 P CB -0.259 31.439 31.700 -0.003 0.000 0.785 5 A N -3.591 119.226 122.820 -0.006 0.000 1.930 5 A HA -0.288 4.027 4.320 -0.009 0.000 0.217 5 A C 1.826 179.404 177.584 -0.010 0.000 1.175 5 A CA 2.668 54.700 52.037 -0.008 0.000 0.627 5 A CB -0.708 18.287 19.000 -0.008 0.000 0.815 5 A HN 0.010 8.154 8.150 -0.005 0.004 0.443 6 D N -0.980 119.418 120.400 -0.004 0.000 2.123 6 D HA -0.279 4.359 4.640 -0.003 0.000 0.196 6 D C 2.562 178.851 176.300 -0.019 0.000 0.992 6 D CA 3.264 57.263 54.000 -0.001 0.000 0.833 6 D CB -0.477 40.336 40.800 0.022 0.000 0.954 6 D HN -0.238 8.131 8.370 -0.001 0.000 0.455 7 K N -0.543 119.847 120.400 -0.018 0.000 2.057 7 K HA -0.302 3.979 4.320 -0.065 0.000 0.207 7 K C 2.568 179.136 176.600 -0.054 0.000 1.049 7 K CA 3.364 59.626 56.287 -0.042 0.000 0.931 7 K CB -0.092 32.395 32.500 -0.022 0.000 0.714 7 K HN -0.516 7.729 8.250 -0.008 0.000 0.440 8 T N 2.226 116.760 114.554 -0.032 0.000 2.746 8 T HA -0.437 3.897 4.350 -0.027 0.000 0.267 8 T C 2.071 176.756 174.700 -0.025 0.000 1.039 8 T CA 4.790 66.875 62.100 -0.026 0.000 1.142 8 T CB -0.279 68.580 68.868 -0.016 0.000 0.866 8 T HN -0.423 7.802 8.240 -0.024 0.000 0.444 9 N N 1.626 120.311 118.700 -0.024 0.000 2.120 9 N HA -0.236 4.500 4.740 -0.006 0.000 0.188 9 N C 2.294 177.790 175.510 -0.022 0.000 1.024 9 N CA 3.102 56.142 53.050 -0.016 0.000 0.852 9 N CB -0.426 38.052 38.487 -0.014 0.000 1.003 9 N HN -0.439 7.926 8.380 -0.024 0.000 0.424 10 V N 1.039 120.907 119.914 -0.076 0.000 2.358 10 V HA -0.553 3.509 4.120 -0.097 0.000 0.246 10 V C 1.509 177.543 176.094 -0.101 0.000 1.047 10 V CA 4.627 66.832 62.300 -0.157 0.000 1.035 10 V CB -0.162 31.414 31.823 -0.412 0.000 0.658 10 V HN 0.126 8.264 8.190 -0.086 0.000 0.452 11 K N -0.673 119.675 120.400 -0.087 0.000 2.097 11 K HA -0.359 3.951 4.320 -0.016 0.000 0.206 11 K C 2.298 178.919 176.600 0.035 0.000 1.049 11 K CA 3.583 59.855 56.287 -0.025 0.000 0.933 11 K CB -0.317 32.160 32.500 -0.038 0.000 0.717 11 K HN -0.333 7.860 8.250 -0.095 0.000 0.442 12 A N -1.264 121.569 122.820 0.022 0.000 1.873 12 A HA -0.174 4.164 4.320 0.030 0.000 0.215 12 A C 1.977 179.599 177.584 0.064 0.000 1.186 12 A CA 2.883 54.941 52.037 0.035 0.000 0.616 12 A CB -0.844 18.169 19.000 0.022 0.000 0.823 12 A HN -0.405 7.748 8.150 0.005 0.000 0.442 13 A N -1.497 121.375 122.820 0.088 0.000 1.898 13 A HA -0.211 4.175 4.320 0.110 0.000 0.216 13 A C 1.716 179.406 177.584 0.178 0.000 1.181 13 A CA 2.758 54.875 52.037 0.132 0.000 0.620 13 A CB -0.669 18.427 19.000 0.160 0.000 0.819 13 A HN -0.365 7.828 8.150 0.072 0.000 0.442 14 W N -1.192 120.099 121.300 -0.015 0.000 2.436 14 W HA -0.257 4.424 4.660 0.035 0.000 0.284 14 W C 1.672 178.190 176.519 -0.001 0.000 1.225 14 W CA 2.268 59.609 57.345 -0.007 0.000 1.271 14 W CB 0.744 30.162 29.460 -0.070 0.000 1.114 14 W HN 0.145 8.502 8.180 0.296 0.000 0.559 15 G N -1.508 107.340 108.800 0.079 0.000 2.422 15 G HA2 -0.511 3.439 3.960 -0.018 0.000 0.218 15 G HA3 -0.511 3.460 3.960 0.018 0.000 0.218 15 G C 0.377 175.240 174.900 -0.061 0.000 1.146 15 G CA 1.842 46.939 45.100 -0.005 0.000 0.769 15 G HN -0.147 8.220 8.290 0.127 0.000 0.547 16 K N 0.507 120.890 120.400 -0.029 0.000 2.097 16 K HA -0.217 4.093 4.320 -0.017 0.000 0.205 16 K C 2.623 179.185 176.600 -0.063 0.000 1.050 16 K CA 1.540 57.814 56.287 -0.021 0.000 0.938 16 K CB -0.486 32.029 32.500 0.025 0.000 0.718 16 K HN -0.786 7.370 8.250 0.007 0.098 0.442 17 V N -1.382 118.441 119.914 -0.152 0.000 2.282 17 V HA -0.506 3.558 4.120 -0.093 0.000 0.249 17 V C 1.131 177.020 176.094 -0.340 0.000 1.057 17 V CA 3.125 65.257 62.300 -0.280 0.000 1.032 17 V CB 0.254 31.692 31.823 -0.641 0.000 0.645 17 V HN -0.623 7.477 8.190 -0.150 0.000 0.447 18 G N -2.424 106.145 108.800 -0.384 0.000 2.634 18 G HA2 -0.490 3.318 3.960 -0.253 0.000 0.309 18 G HA3 -0.490 3.351 3.960 -0.198 0.000 0.309 18 G C 0.180 174.883 174.900 -0.328 0.000 1.265 18 G CA 1.557 46.488 45.100 -0.282 0.000 0.998 18 G HN -0.459 7.569 8.290 -0.436 0.000 0.551 19 A N 3.994 126.634 122.820 -0.300 0.000 2.216 19 A HA -0.074 4.082 4.320 -0.272 0.000 0.214 19 A C 0.990 178.280 177.584 -0.489 0.000 1.160 19 A CA 1.807 53.634 52.037 -0.350 0.000 0.725 19 A CB -0.598 18.199 19.000 -0.339 0.000 0.784 19 A HN 0.410 8.403 8.150 -0.262 0.000 0.472 20 H N -3.152 115.625 119.070 -0.488 0.000 2.539 20 H HA 0.040 4.261 4.556 -0.559 0.000 0.267 20 H C 0.504 175.260 175.328 -0.953 0.000 0.982 20 H CA 0.889 56.481 56.048 -0.759 0.000 1.146 20 H CB -0.126 28.975 29.762 -1.102 0.000 1.382 20 H HN -0.551 7.419 8.280 -0.427 0.053 0.577 21 A N -0.437 122.036 122.820 -0.579 0.000 1.908 21 A HA -0.269 3.686 4.320 -0.609 0.000 0.218 21 A C 1.584 179.066 177.584 -0.170 0.000 1.181 21 A CA 3.566 55.324 52.037 -0.465 0.000 0.627 21 A CB -0.677 18.100 19.000 -0.371 0.000 0.818 21 A HN -0.454 7.333 8.150 -0.494 0.066 0.445 22 G N -2.810 105.911 108.800 -0.131 0.000 2.421 22 G HA2 -0.414 3.724 3.960 0.029 0.000 0.216 22 G HA3 -0.414 3.526 3.960 -0.033 0.000 0.216 22 G C 0.958 175.862 174.900 0.008 0.000 1.171 22 G CA 1.759 46.844 45.100 -0.025 0.000 0.775 22 G HN 0.288 8.475 8.290 -0.172 0.000 0.543 23 E N 2.209 122.372 120.200 -0.060 0.000 2.070 23 E HA -0.400 3.980 4.350 0.051 0.000 0.197 23 E C 1.970 178.669 176.600 0.164 0.000 1.004 23 E CA 2.792 59.205 56.400 0.022 0.000 0.805 23 E CB -0.346 29.344 29.700 -0.016 0.000 0.744 23 E HN -0.121 8.157 8.360 -0.136 0.000 0.451 24 Y N -1.993 118.279 120.300 -0.047 0.000 2.242 24 Y HA -0.257 4.260 4.550 -0.054 0.000 0.291 24 Y C 2.771 178.722 175.900 0.084 0.000 1.137 24 Y CA 0.657 58.738 58.100 -0.032 0.000 1.181 24 Y CB 0.036 38.441 38.460 -0.093 0.000 0.989 24 Y HN -0.147 8.070 8.280 -0.106 0.000 0.527 25 G N -1.851 107.114 108.800 0.276 0.000 2.418 25 G HA2 -0.465 3.679 3.960 0.306 0.000 0.217 25 G HA3 -0.465 3.641 3.960 0.243 0.000 0.217 25 G C 0.472 175.562 174.900 0.318 0.000 1.158 25 G CA 1.691 46.962 45.100 0.284 0.000 0.771 25 G HN -0.121 8.304 8.290 0.224 0.000 0.545 26 A N 2.016 124.985 122.820 0.248 0.000 1.898 26 A HA -0.255 4.216 4.320 0.253 0.000 0.216 26 A C 1.394 179.044 177.584 0.110 0.000 1.181 26 A CA 2.598 54.753 52.037 0.197 0.000 0.620 26 A CB -0.611 18.471 19.000 0.137 0.000 0.819 26 A HN -0.425 7.851 8.150 0.209 0.000 0.442 27 E N -0.515 119.764 120.200 0.132 0.000 2.077 27 E HA -0.367 4.038 4.350 0.092 0.000 0.193 27 E C 1.810 178.442 176.600 0.054 0.000 0.989 27 E CA 2.841 59.304 56.400 0.105 0.000 0.800 27 E CB -0.011 29.781 29.700 0.153 0.000 0.746 27 E HN -0.356 8.105 8.360 0.167 0.000 0.452 28 A N -0.006 122.866 122.820 0.086 0.000 1.902 28 A HA -0.225 4.110 4.320 0.025 0.000 0.217 28 A C 2.077 179.622 177.584 -0.065 0.000 1.181 28 A CA 2.985 55.053 52.037 0.051 0.000 0.623 28 A CB -0.522 18.560 19.000 0.138 0.000 0.818 28 A HN -0.171 8.064 8.150 0.142 0.000 0.443 29 L N -0.865 120.281 121.223 -0.129 0.000 2.017 29 L HA -0.387 3.527 4.340 -0.710 0.000 0.208 29 L C 1.272 177.695 176.870 -0.745 0.000 1.073 29 L CA 3.363 57.836 54.840 -0.611 0.000 0.745 29 L CB -0.285 41.297 42.059 -0.794 0.000 0.894 29 L HN -0.509 7.725 8.230 0.005 0.000 0.432 30 E N -0.915 119.081 120.200 -0.340 0.000 2.051 30 E HA -0.498 3.804 4.350 -0.081 0.000 0.192 30 E C 2.305 178.861 176.600 -0.073 0.000 0.991 30 E CA 3.383 59.709 56.400 -0.123 0.000 0.799 30 E CB -0.055 29.672 29.700 0.044 0.000 0.748 30 E HN -0.443 7.795 8.360 -0.203 0.000 0.449 31 R N -2.089 118.370 120.500 -0.068 0.000 2.103 31 R HA -0.366 3.956 4.340 -0.031 0.000 0.242 31 R C 2.503 178.788 176.300 -0.025 0.000 1.142 31 R CA 3.418 59.494 56.100 -0.040 0.000 0.960 31 R CB -0.171 30.109 30.300 -0.033 0.000 0.858 31 R HN -0.083 8.149 8.270 -0.063 0.000 0.439 32 M N 0.477 120.047 119.600 -0.051 0.000 2.086 32 M HA -0.349 4.320 4.480 0.315 0.000 0.261 32 M C 2.006 178.390 176.300 0.141 0.000 1.067 32 M CA 3.789 59.142 55.300 0.087 0.000 1.116 32 M CB 0.217 32.779 32.600 -0.063 0.000 1.348 32 M HN -0.285 7.922 8.290 -0.139 0.000 0.407 33 F N -1.670 118.262 119.950 -0.031 0.000 2.161 33 F HA -0.205 4.305 4.527 -0.027 0.000 0.300 33 F C 2.770 178.547 175.800 -0.038 0.000 1.089 33 F CA 1.694 59.664 58.000 -0.051 0.000 1.282 33 F CB -1.010 37.921 39.000 -0.114 0.000 1.010 33 F HN -0.305 7.847 8.300 -0.246 0.000 0.485 34 L N -2.476 118.827 121.223 0.134 0.000 2.095 34 L HA -0.325 4.037 4.340 0.037 0.000 0.204 34 L C 2.128 178.946 176.870 -0.085 0.000 1.080 34 L CA 2.705 57.559 54.840 0.024 0.000 0.759 34 L CB -0.180 41.881 42.059 0.004 0.000 0.914 34 L HN -0.348 7.950 8.230 0.112 0.000 0.439 35 S N -1.203 114.375 115.700 -0.203 0.000 2.414 35 S HA -0.178 4.032 4.470 -0.434 0.000 0.227 35 S C 0.260 174.387 174.600 -0.789 0.000 1.022 35 S CA 2.704 60.560 58.200 -0.573 0.000 0.958 35 S CB 1.102 63.778 63.200 -0.874 0.000 0.797 35 S HN -0.461 7.759 8.310 -0.151 0.000 0.493 36 F N -1.217 118.781 119.950 0.080 0.000 2.660 36 F HA 0.476 5.043 4.527 0.068 0.000 0.352 36 F C -2.379 173.482 175.800 0.102 0.000 1.257 36 F CA -3.150 54.900 58.000 0.083 0.000 1.200 36 F CB -0.053 38.999 39.000 0.087 0.000 1.473 36 F HN -0.347 7.934 8.300 -0.031 0.000 0.561 37 P HA -0.034 4.626 4.420 0.126 -0.164 0.222 37 P C 1.419 178.789 177.300 0.117 0.000 1.147 37 P CA 1.805 64.976 63.100 0.118 0.000 0.790 37 P CB 0.028 31.757 31.700 0.049 0.000 0.780 38 T N -5.380 109.259 114.554 0.142 0.000 2.929 38 T HA -0.324 4.057 4.350 0.052 0.000 0.271 38 T C 1.428 176.217 174.700 0.150 0.000 1.085 38 T CA 3.384 65.548 62.100 0.107 0.000 1.125 38 T CB -0.633 68.300 68.868 0.109 0.000 0.874 38 T HN 0.002 8.317 8.240 0.167 0.025 0.494 39 T N -1.697 113.015 114.554 0.264 0.000 2.977 39 T HA -0.198 4.436 4.350 0.473 0.000 0.271 39 T C 1.953 176.911 174.700 0.429 0.000 1.105 39 T CA 2.913 65.255 62.100 0.403 0.000 1.116 39 T CB -0.223 68.885 68.868 0.400 0.000 0.878 39 T HN -0.212 8.176 8.240 0.285 0.023 0.509 40 K N 1.246 121.753 120.400 0.179 0.000 2.362 40 K HA -0.189 4.020 4.320 -0.185 0.000 0.200 40 K C 2.247 178.813 176.600 -0.056 0.000 1.046 40 K CA 2.477 58.715 56.287 -0.082 0.000 0.952 40 K CB -0.216 32.122 32.500 -0.271 0.000 0.753 40 K HN -0.351 7.833 8.250 0.139 0.149 0.466 41 T N -1.796 112.693 114.554 -0.108 0.000 2.897 41 T HA -0.282 3.922 4.350 -0.245 0.000 0.271 41 T C 1.111 175.544 174.700 -0.444 0.000 1.084 41 T CA 2.990 64.909 62.100 -0.303 0.000 1.123 41 T CB -0.289 68.336 68.868 -0.406 0.000 0.865 41 T HN -0.374 7.792 8.240 -0.066 0.034 0.496 42 Y N -1.778 118.485 120.300 -0.061 0.000 2.511 42 Y HA -0.022 4.372 4.550 -0.260 0.000 0.279 42 Y C -0.228 175.302 175.900 -0.616 0.000 1.157 42 Y CA 1.245 59.166 58.100 -0.299 0.000 1.300 42 Y CB 0.833 39.089 38.460 -0.341 0.000 1.052 42 Y HN -0.757 7.512 8.280 0.045 0.039 0.529 43 F N -2.694 117.156 119.950 -0.167 0.000 2.761 43 F HA 0.398 4.763 4.527 -0.269 0.000 0.367 43 F C -1.367 174.297 175.800 -0.226 0.000 1.386 43 F CA -2.339 55.493 58.000 -0.280 0.000 1.177 43 F CB 0.322 39.039 39.000 -0.472 0.000 1.092 43 F HN -0.431 7.736 8.300 0.057 0.167 0.517 44 P HA -0.047 4.222 4.420 -0.252 0.000 0.229 44 P C -0.428 176.643 177.300 -0.382 0.000 1.160 44 P CA 1.770 64.650 63.100 -0.366 0.000 0.777 44 P CB 0.127 31.464 31.700 -0.604 0.000 0.814 45 H N -3.088 116.056 119.070 0.124 0.000 2.567 45 H HA 0.186 4.802 4.556 0.100 0.000 0.267 45 H C -1.416 174.065 175.328 0.254 0.000 1.148 45 H CA -1.512 54.621 56.048 0.141 0.000 1.031 45 H CB 0.421 30.241 29.762 0.097 0.000 1.691 45 H HN -0.236 8.007 8.280 -0.008 0.032 0.588 46 F N 1.197 121.223 119.950 0.127 0.000 2.385 46 F HA -0.116 4.501 4.527 0.150 0.000 0.336 46 F C -0.969 174.866 175.800 0.059 0.000 1.100 46 F CA -0.705 57.373 58.000 0.129 0.000 1.116 46 F CB 2.191 41.303 39.000 0.186 0.000 1.166 46 F HN -0.773 7.723 8.300 0.421 0.057 0.511 47 D N 4.165 124.585 120.400 0.034 0.000 2.359 47 D HA 0.033 4.696 4.640 0.040 0.000 0.250 47 D C 0.204 176.548 176.300 0.074 0.000 1.264 47 D CA -0.675 53.334 54.000 0.016 0.000 0.911 47 D CB -0.177 40.586 40.800 -0.061 0.000 1.056 47 D HN 0.439 9.126 8.370 -0.141 -0.402 0.499 48 L N 4.792 126.066 121.223 0.085 0.000 2.591 48 L HA 0.013 4.469 4.340 0.192 0.000 0.228 48 L C -0.054 176.876 176.870 0.099 0.000 1.133 48 L CA -0.540 54.351 54.840 0.085 0.000 0.880 48 L CB -0.657 41.328 42.059 -0.123 0.000 1.033 48 L HN -0.081 8.180 8.230 0.052 0.000 0.450 49 S N 0.024 115.768 115.700 0.072 0.000 2.572 49 S HA -0.148 4.378 4.470 0.093 0.000 0.279 49 S C -0.400 174.267 174.600 0.112 0.000 1.341 49 S CA -0.491 57.760 58.200 0.086 0.000 1.043 49 S CB 0.860 64.097 63.200 0.061 0.000 0.887 49 S HN -0.807 7.687 8.310 0.055 -0.152 0.516 50 H N 5.106 124.205 119.070 0.048 0.000 3.167 50 H HA -0.278 4.410 4.556 0.061 -0.095 0.306 50 H C 1.302 176.657 175.328 0.045 0.000 0.965 50 H CA 2.422 58.499 56.048 0.049 0.000 1.408 50 H CB 0.350 30.134 29.762 0.037 0.000 1.406 50 H HN -0.010 8.414 8.280 0.240 0.000 0.576 51 G N 4.840 113.362 108.800 -0.463 0.000 2.159 51 G HA2 -0.379 3.383 3.960 -0.331 0.000 0.256 51 G HA3 -0.379 3.399 3.960 -0.303 0.000 0.256 51 G C -0.804 174.033 174.900 -0.106 0.000 0.977 51 G CA 0.057 44.969 45.100 -0.314 0.000 0.652 51 G HN 0.227 8.236 8.290 -0.468 0.000 0.531 52 S N -0.516 115.152 115.700 -0.054 0.000 2.579 52 S HA -0.039 4.414 4.470 -0.028 0.000 0.275 52 S C 0.617 175.198 174.600 -0.030 0.000 1.345 52 S CA -0.373 57.809 58.200 -0.030 0.000 1.031 52 S CB 2.101 65.288 63.200 -0.023 0.000 0.892 52 S HN -0.711 7.540 8.310 -0.043 0.033 0.529 53 A N 3.024 125.822 122.820 -0.038 0.000 1.972 53 A HA -0.305 4.010 4.320 -0.010 0.000 0.219 53 A C 2.208 179.773 177.584 -0.032 0.000 1.169 53 A CA 3.375 55.397 52.037 -0.026 0.000 0.635 53 A CB -0.275 18.709 19.000 -0.027 0.000 0.810 53 A HN 0.911 9.036 8.150 -0.041 0.000 0.446 54 Q N -1.399 118.327 119.800 -0.125 0.000 2.079 54 Q HA -0.330 3.900 4.340 -0.183 0.000 0.200 54 Q C 2.505 178.509 176.000 0.006 0.000 0.974 54 Q CA 2.980 58.622 55.803 -0.268 0.000 0.840 54 Q CB -0.195 28.049 28.738 -0.822 0.000 0.898 54 Q HN -0.118 8.047 8.270 -0.151 0.015 0.430 55 V N 0.706 120.671 119.914 0.086 0.000 2.295 55 V HA -0.565 3.799 4.120 0.408 0.000 0.246 55 V C 1.686 177.926 176.094 0.243 0.000 1.049 55 V CA 4.488 66.938 62.300 0.248 0.000 1.024 55 V CB -0.307 31.607 31.823 0.151 0.000 0.648 55 V HN -0.305 7.890 8.190 0.008 0.000 0.447 56 K N -0.679 119.801 120.400 0.133 0.000 2.057 56 K HA -0.353 4.039 4.320 0.120 0.000 0.207 56 K C 2.810 179.502 176.600 0.154 0.000 1.049 56 K CA 3.775 60.131 56.287 0.115 0.000 0.931 56 K CB -0.439 32.089 32.500 0.047 0.000 0.714 56 K HN -0.032 8.266 8.250 0.080 0.000 0.440 57 G N -1.999 106.898 108.800 0.162 0.000 2.418 57 G HA2 -0.243 3.788 3.960 0.117 0.000 0.217 57 G HA3 -0.243 3.810 3.960 0.154 0.000 0.217 57 G C 0.476 175.531 174.900 0.258 0.000 1.158 57 G CA 1.539 46.739 45.100 0.167 0.000 0.771 57 G HN 0.055 8.428 8.290 0.138 0.000 0.545 58 W N 3.017 124.434 121.300 0.196 0.000 2.355 58 W HA -0.401 4.405 4.660 0.243 0.000 0.309 58 W C 1.613 178.227 176.519 0.158 0.000 1.206 58 W CA 3.771 61.260 57.345 0.240 0.000 1.284 58 W CB 0.228 29.910 29.460 0.369 0.000 1.145 58 W HN -0.064 8.456 8.180 0.566 0.000 0.502 59 G N -2.532 106.547 108.800 0.465 0.000 2.440 59 G HA2 -0.528 3.617 3.960 0.307 0.000 0.218 59 G HA3 -0.528 3.764 3.960 0.287 -0.159 0.218 59 G C 1.154 176.103 174.900 0.083 0.000 1.154 59 G CA 2.145 47.411 45.100 0.277 0.000 0.767 59 G HN 0.020 8.624 8.290 0.523 0.000 0.552 60 K N 1.481 121.928 120.400 0.079 0.000 2.057 60 K HA -0.372 3.967 4.320 0.031 0.000 0.207 60 K C 2.433 179.033 176.600 -0.001 0.000 1.049 60 K CA 3.415 59.723 56.287 0.034 0.000 0.931 60 K CB -0.123 32.399 32.500 0.037 0.000 0.714 60 K HN -0.325 7.993 8.250 0.114 0.000 0.440 61 K N -0.593 119.784 120.400 -0.039 0.000 2.057 61 K HA -0.247 4.051 4.320 -0.036 0.000 0.206 61 K C 2.516 179.019 176.600 -0.160 0.000 1.050 61 K CA 3.325 59.562 56.287 -0.084 0.000 0.935 61 K CB 0.000 32.450 32.500 -0.083 0.000 0.715 61 K HN -0.581 7.657 8.250 -0.021 0.000 0.439 62 V N -0.062 119.655 119.914 -0.328 0.000 2.343 62 V HA -0.511 3.404 4.120 -0.341 0.000 0.247 62 V C 1.470 177.514 176.094 -0.084 0.000 1.051 62 V CA 4.101 66.186 62.300 -0.359 0.000 1.036 62 V CB -0.257 31.123 31.823 -0.739 0.000 0.654 62 V HN -0.119 7.818 8.190 -0.422 0.000 0.451 63 A N -0.340 122.499 122.820 0.032 0.000 1.883 63 A HA -0.432 4.137 4.320 0.414 0.000 0.217 63 A C 1.696 179.416 177.584 0.226 0.000 1.186 63 A CA 3.544 55.727 52.037 0.244 0.000 0.624 63 A CB -0.885 18.232 19.000 0.195 0.000 0.822 63 A HN -0.094 8.054 8.150 -0.004 0.000 0.444 64 D N -1.310 119.154 120.400 0.106 0.000 2.117 64 D HA -0.318 4.401 4.640 0.132 0.000 0.197 64 D C 2.286 178.633 176.300 0.079 0.000 0.987 64 D CA 3.209 57.267 54.000 0.096 0.000 0.829 64 D CB -0.475 40.353 40.800 0.048 0.000 0.961 64 D HN -0.307 8.098 8.370 0.059 0.000 0.460 65 A N -0.209 122.625 122.820 0.024 0.000 1.898 65 A HA -0.306 4.020 4.320 0.010 0.000 0.216 65 A C 1.849 179.427 177.584 -0.010 0.000 1.181 65 A CA 3.213 55.248 52.037 -0.004 0.000 0.620 65 A CB -0.395 18.577 19.000 -0.047 0.000 0.819 65 A HN -0.379 7.770 8.150 -0.002 0.000 0.442 66 L N -2.746 118.456 121.223 -0.035 0.000 2.083 66 L HA -0.469 3.798 4.340 -0.121 0.000 0.209 66 L C 2.390 179.150 176.870 -0.183 0.000 1.083 66 L CA 3.187 57.931 54.840 -0.160 0.000 0.752 66 L CB -0.401 41.422 42.059 -0.392 0.000 0.899 66 L HN -0.054 8.168 8.230 -0.013 0.000 0.433 67 T N 1.227 115.826 114.554 0.075 0.000 2.746 67 T HA -0.514 3.960 4.350 0.206 0.000 0.267 67 T C 1.949 176.723 174.700 0.124 0.000 1.039 67 T CA 5.169 67.400 62.100 0.218 0.000 1.142 67 T CB -0.371 68.725 68.868 0.381 0.000 0.866 67 T HN 0.110 8.469 8.240 0.199 0.000 0.444 68 N N 1.151 119.930 118.700 0.130 0.000 2.069 68 N HA -0.300 4.604 4.740 0.272 0.000 0.191 68 N C 1.957 177.605 175.510 0.230 0.000 1.031 68 N CA 2.942 56.112 53.050 0.200 0.000 0.852 68 N CB -0.234 38.325 38.487 0.119 0.000 1.018 68 N HN -0.381 8.067 8.380 0.114 0.000 0.423 69 A N -0.251 122.644 122.820 0.125 0.000 1.877 69 A HA -0.268 4.141 4.320 0.149 0.000 0.216 69 A C 1.815 179.503 177.584 0.172 0.000 1.186 69 A CA 2.891 55.020 52.037 0.152 0.000 0.620 69 A CB -0.295 18.774 19.000 0.115 0.000 0.822 69 A HN -0.414 7.704 8.150 0.078 0.079 0.443 70 V N -1.819 118.123 119.914 0.048 0.000 2.407 70 V HA -0.589 3.405 4.120 -0.210 0.000 0.248 70 V C 1.814 177.860 176.094 -0.081 0.000 1.055 70 V CA 4.155 66.367 62.300 -0.148 0.000 1.049 70 V CB -0.237 31.389 31.823 -0.328 0.000 0.662 70 V HN -0.086 8.105 8.190 0.001 0.000 0.455 71 A N -1.995 120.786 122.820 -0.066 0.000 2.015 71 A HA -0.217 3.994 4.320 -0.181 0.000 0.219 71 A C 0.911 178.261 177.584 -0.389 0.000 1.163 71 A CA 2.428 54.327 52.037 -0.231 0.000 0.646 71 A CB -0.049 18.767 19.000 -0.308 0.000 0.806 71 A HN -0.464 7.680 8.150 -0.010 0.000 0.448 72 H N -3.780 115.301 119.070 0.017 0.000 2.528 72 H HA 0.267 4.831 4.556 0.014 0.000 0.256 72 H C 0.296 175.639 175.328 0.025 0.000 1.204 72 H CA -1.108 54.950 56.048 0.017 0.000 0.955 72 H CB -0.604 29.167 29.762 0.015 0.000 1.817 72 H HN -0.615 7.573 8.280 0.074 0.137 0.579 73 V N 0.791 120.755 119.914 0.083 0.000 2.594 73 V HA -0.366 3.931 4.120 0.139 -0.094 0.253 73 V C 0.002 176.141 176.094 0.075 0.000 1.069 73 V CA 2.257 64.614 62.300 0.095 0.000 1.082 73 V CB 0.232 32.089 31.823 0.057 0.000 0.680 73 V HN -0.670 7.537 8.190 0.027 0.000 0.469 74 D N -1.950 118.485 120.400 0.059 0.000 2.349 74 D HA -0.063 4.599 4.640 0.036 0.000 0.224 74 D C -0.579 175.748 176.300 0.044 0.000 1.029 74 D CA 1.887 55.913 54.000 0.043 0.000 0.879 74 D CB -0.362 40.457 40.800 0.032 0.000 0.906 74 D HN -0.115 8.268 8.370 0.056 0.021 0.528 75 D N -1.331 119.108 120.400 0.064 0.000 2.837 75 D HA 0.290 4.947 4.640 0.028 0.000 0.340 75 D C -0.547 175.772 176.300 0.032 0.000 1.451 75 D CA -0.729 53.299 54.000 0.046 0.000 0.798 75 D CB 0.241 41.078 40.800 0.060 0.000 1.169 75 D HN -0.465 7.789 8.370 0.088 0.169 0.449 76 M N 0.638 120.255 119.600 0.029 0.000 2.159 76 M HA -0.048 4.447 4.480 0.025 0.000 0.263 76 M C -1.284 175.000 176.300 -0.028 0.000 1.063 76 M CA 6.164 61.468 55.300 0.008 0.000 1.110 76 M CB -1.993 30.605 32.600 -0.003 0.000 1.374 76 M HN -0.117 8.191 8.290 0.030 0.000 0.411 77 P HA -0.274 4.116 4.420 -0.050 0.000 0.215 77 P C 0.942 178.221 177.300 -0.035 0.000 1.153 77 P CA 3.312 66.388 63.100 -0.039 0.000 0.853 77 P CB -0.373 31.306 31.700 -0.033 0.000 0.788 78 N N -3.436 115.245 118.700 -0.031 0.000 2.216 78 N HA -0.282 4.438 4.740 -0.033 0.000 0.183 78 N C 2.468 177.941 175.510 -0.062 0.000 1.017 78 N CA 2.300 55.326 53.050 -0.039 0.000 0.861 78 N CB -0.693 37.772 38.487 -0.037 0.000 0.986 78 N HN -0.690 7.675 8.380 -0.025 0.000 0.428 79 A N 0.301 123.074 122.820 -0.078 0.000 1.933 79 A HA -0.188 4.023 4.320 -0.181 0.000 0.218 79 A C 1.055 178.594 177.584 -0.074 0.000 1.175 79 A CA 2.527 54.491 52.037 -0.122 0.000 0.628 79 A CB -0.114 18.820 19.000 -0.110 0.000 0.814 79 A HN -0.470 7.644 8.150 -0.059 0.000 0.444 80 L N -4.837 116.356 121.223 -0.051 0.000 2.741 80 L HA 0.249 4.569 4.340 -0.034 0.000 0.237 80 L C 0.603 177.456 176.870 -0.028 0.000 1.178 80 L CA -0.938 53.878 54.840 -0.040 0.000 0.973 80 L CB -0.661 41.364 42.059 -0.057 0.000 1.255 80 L HN -0.387 7.795 8.230 -0.049 0.018 0.498 81 S N 1.521 117.205 115.700 -0.027 0.000 2.359 81 S HA -0.378 4.081 4.470 -0.019 0.000 0.224 81 S C 1.916 176.517 174.600 0.001 0.000 1.035 81 S CA 3.589 61.780 58.200 -0.015 0.000 1.018 81 S CB -0.198 62.993 63.200 -0.014 0.000 0.876 81 S HN -0.653 7.572 8.310 -0.035 0.065 0.448 82 A N 0.215 123.039 122.820 0.007 0.000 1.972 82 A HA -0.188 4.147 4.320 0.026 0.000 0.219 82 A C 1.465 179.075 177.584 0.043 0.000 1.169 82 A CA 2.395 54.445 52.037 0.023 0.000 0.635 82 A CB -0.619 18.393 19.000 0.020 0.000 0.810 82 A HN 0.328 8.477 8.150 -0.001 0.000 0.446 83 L N -2.534 118.723 121.223 0.055 0.000 2.179 83 L HA -0.276 4.162 4.340 0.164 0.000 0.208 83 L C 1.982 178.964 176.870 0.186 0.000 1.096 83 L CA 2.254 57.176 54.840 0.136 0.000 0.779 83 L CB -0.228 41.894 42.059 0.106 0.000 0.922 83 L HN -0.587 7.645 8.230 0.034 0.018 0.443 84 S N 0.696 116.434 115.700 0.062 0.000 2.383 84 S HA -0.344 4.161 4.470 0.058 0.000 0.227 84 S C 1.865 176.448 174.600 -0.028 0.000 1.026 84 S CA 3.200 61.417 58.200 0.029 0.000 0.981 84 S CB -0.230 62.953 63.200 -0.029 0.000 0.818 84 S HN -0.019 8.307 8.310 0.025 0.000 0.472 85 D N 2.035 122.399 120.400 -0.061 0.000 2.117 85 D HA -0.254 4.115 4.640 -0.452 0.000 0.197 85 D C 2.243 178.448 176.300 -0.159 0.000 0.987 85 D CA 3.416 57.306 54.000 -0.183 0.000 0.829 85 D CB -0.300 40.515 40.800 0.025 0.000 0.961 85 D HN -0.459 7.900 8.370 -0.018 0.000 0.460 86 L N -0.784 120.432 121.223 -0.011 0.000 2.056 86 L HA -0.335 3.991 4.340 -0.023 0.000 0.207 86 L C 1.612 178.421 176.870 -0.101 0.000 1.078 86 L CA 3.269 58.089 54.840 -0.034 0.000 0.749 86 L CB -0.073 41.966 42.059 -0.033 0.000 0.901 86 L HN -0.424 7.746 8.230 0.037 0.082 0.433 87 H N -1.481 117.589 119.070 -0.000 0.000 2.395 87 H HA -0.245 4.347 4.556 0.061 0.000 0.299 87 H C 2.129 177.360 175.328 -0.163 0.000 1.070 87 H CA 4.235 60.325 56.048 0.069 0.000 1.356 87 H CB -0.213 29.731 29.762 0.304 0.000 1.401 87 H HN -0.260 8.189 8.280 0.282 0.000 0.524 88 A N -0.871 121.840 122.820 -0.183 0.000 1.929 88 A HA -0.198 3.385 4.320 -1.229 0.000 0.216 88 A C 1.334 178.669 177.584 -0.414 0.000 1.176 88 A CA 2.765 54.445 52.037 -0.594 0.000 0.628 88 A CB -0.320 18.425 19.000 -0.424 0.000 0.816 88 A HN -0.439 7.650 8.150 -0.102 0.000 0.444 89 H N -4.111 114.867 119.070 -0.153 0.000 2.639 89 H HA 0.163 4.645 4.556 -0.123 0.000 0.267 89 H C 1.017 176.287 175.328 -0.097 0.000 0.958 89 H CA 0.776 56.758 56.048 -0.110 0.000 1.221 89 H CB 1.156 30.883 29.762 -0.058 0.000 1.446 89 H HN -0.242 7.881 8.280 -0.262 0.000 0.512 90 K N -1.076 119.325 120.400 0.001 0.000 2.378 90 K HA 0.198 4.517 4.320 -0.002 0.000 0.222 90 K C 2.161 178.727 176.600 -0.056 0.000 1.178 90 K CA 1.041 57.316 56.287 -0.020 0.000 0.827 90 K CB 1.901 34.392 32.500 -0.017 0.000 1.412 90 K HN -0.516 7.707 8.250 -0.044 0.000 0.443 91 L N -0.670 120.490 121.223 -0.106 0.000 2.017 91 L HA -0.323 3.971 4.340 -0.076 0.000 0.208 91 L C 0.710 177.561 176.870 -0.032 0.000 1.073 91 L CA 2.336 57.114 54.840 -0.103 0.000 0.745 91 L CB 0.380 42.300 42.059 -0.232 0.000 0.894 91 L HN -0.316 7.829 8.230 -0.142 0.000 0.432 92 R N -6.054 114.404 120.500 -0.070 0.000 3.422 92 R HA -0.419 3.816 4.340 -0.330 -0.093 0.267 92 R C -0.925 175.454 176.300 0.131 0.000 1.074 92 R CA 0.434 56.480 56.100 -0.090 0.000 0.718 92 R CB -2.904 27.346 30.300 -0.083 0.000 1.157 92 R HN -0.231 7.866 8.270 -0.111 0.106 0.440 93 V N -1.391 118.611 119.914 0.148 0.000 2.529 93 V HA -0.269 3.559 4.120 -0.488 0.000 0.292 93 V C -0.201 176.033 176.094 0.233 0.000 1.028 93 V CA 0.570 62.791 62.300 -0.131 0.000 1.074 93 V CB 0.198 31.813 31.823 -0.347 0.000 0.958 93 V HN -0.357 7.932 8.190 0.189 0.014 0.481 94 D N 8.434 128.950 120.400 0.194 0.000 2.488 94 D HA -0.001 4.836 4.640 0.330 0.000 0.238 94 D C -0.076 176.359 176.300 0.226 0.000 1.138 94 D CA -0.929 53.233 54.000 0.270 0.000 0.873 94 D CB 1.893 42.843 40.800 0.250 0.000 1.183 94 D HN -0.423 8.076 8.370 0.216 0.000 0.458 95 P HA -0.180 4.312 4.420 0.120 0.000 0.218 95 P C 1.032 178.426 177.300 0.156 0.000 1.146 95 P CA 2.084 65.224 63.100 0.068 0.000 0.813 95 P CB 0.196 31.795 31.700 -0.168 0.000 0.778 96 V N -4.726 115.246 119.914 0.096 0.000 2.594 96 V HA -0.527 3.610 4.120 0.030 0.000 0.253 96 V C 1.192 177.311 176.094 0.041 0.000 1.069 96 V CA 3.381 65.712 62.300 0.052 0.000 1.082 96 V CB -0.573 31.272 31.823 0.036 0.000 0.680 96 V HN -0.351 8.159 8.190 0.094 -0.263 0.469 97 N N -0.393 118.337 118.700 0.050 0.000 2.396 97 N HA -0.252 4.450 4.740 -0.063 0.000 0.180 97 N C 1.667 177.099 175.510 -0.129 0.000 1.028 97 N CA 2.953 55.965 53.050 -0.064 0.000 0.893 97 N CB 0.165 38.571 38.487 -0.135 0.000 0.967 97 N HN -0.397 8.008 8.380 0.084 0.026 0.440 98 F N -0.591 119.306 119.950 -0.088 0.000 2.216 98 F HA -0.337 4.155 4.527 -0.060 0.000 0.300 98 F C 1.684 177.440 175.800 -0.074 0.000 1.085 98 F CA 4.030 61.978 58.000 -0.087 0.000 1.326 98 F CB -0.321 38.597 39.000 -0.137 0.000 1.027 98 F HN -0.480 7.995 8.300 0.335 0.026 0.497 99 K N -0.770 119.676 120.400 0.076 0.000 2.097 99 K HA -0.359 3.983 4.320 0.037 0.000 0.206 99 K C 1.980 178.553 176.600 -0.044 0.000 1.049 99 K CA 3.496 59.788 56.287 0.008 0.000 0.933 99 K CB -0.315 32.165 32.500 -0.034 0.000 0.717 99 K HN -0.658 7.641 8.250 0.081 0.000 0.442 100 L N -1.542 119.591 121.223 -0.150 0.000 2.005 100 L HA -0.311 3.776 4.340 -0.423 0.000 0.207 100 L C 1.937 178.785 176.870 -0.036 0.000 1.072 100 L CA 2.979 57.642 54.840 -0.296 0.000 0.744 100 L CB -0.456 41.300 42.059 -0.505 0.000 0.895 100 L HN -0.795 7.257 8.230 -0.144 0.092 0.433 101 L N -1.007 120.204 121.223 -0.020 0.000 2.042 101 L HA -0.357 4.015 4.340 0.053 0.000 0.210 101 L C 1.773 178.696 176.870 0.088 0.000 1.076 101 L CA 3.185 58.049 54.840 0.040 0.000 0.749 101 L CB -0.517 41.553 42.059 0.020 0.000 0.893 101 L HN -0.381 7.811 8.230 -0.065 0.000 0.432 102 S N -1.033 114.719 115.700 0.088 0.000 2.368 102 S HA -0.375 4.157 4.470 0.103 0.000 0.225 102 S C 2.206 176.897 174.600 0.152 0.000 1.030 102 S CA 3.740 62.006 58.200 0.110 0.000 0.999 102 S CB -0.772 62.484 63.200 0.094 0.000 0.844 102 S HN -0.209 8.142 8.310 0.069 0.000 0.459 103 H N 3.828 122.940 119.070 0.070 0.000 2.352 103 H HA -0.286 4.338 4.556 0.113 0.000 0.299 103 H C 2.029 177.427 175.328 0.116 0.000 1.097 103 H CA 3.867 59.976 56.048 0.102 0.000 1.311 103 H CB -0.153 29.669 29.762 0.102 0.000 1.377 103 H HN -0.327 8.093 8.280 0.233 0.000 0.504 104 C N -1.130 118.198 119.300 0.045 0.000 2.435 104 C HA -0.342 4.028 4.460 -0.151 0.000 0.279 104 C C 1.839 176.814 174.990 -0.026 0.000 1.321 104 C CA 5.181 64.180 59.018 -0.030 0.000 1.752 104 C CB -0.640 27.148 27.740 0.081 0.000 1.959 104 C HN -0.356 7.896 8.230 0.162 0.075 0.500 105 L N 0.512 121.765 121.223 0.050 0.000 2.056 105 L HA -0.319 4.090 4.340 0.115 0.000 0.207 105 L C 2.216 179.126 176.870 0.067 0.000 1.078 105 L CA 3.321 58.223 54.840 0.104 0.000 0.749 105 L CB -0.401 41.757 42.059 0.166 0.000 0.901 105 L HN 0.050 8.326 8.230 0.077 0.000 0.433 106 L N -0.940 120.310 121.223 0.046 0.000 2.046 106 L HA -0.319 4.100 4.340 0.132 0.000 0.208 106 L C 1.738 178.495 176.870 -0.189 0.000 1.077 106 L CA 3.294 58.158 54.840 0.039 0.000 0.747 106 L CB -0.368 41.764 42.059 0.121 0.000 0.896 106 L HN -0.314 7.949 8.230 0.054 0.000 0.432 107 V N -1.484 118.271 119.914 -0.265 0.000 2.343 107 V HA -0.635 3.254 4.120 -0.385 0.000 0.247 107 V C 1.740 177.651 176.094 -0.304 0.000 1.051 107 V CA 4.875 66.974 62.300 -0.336 0.000 1.036 107 V CB -0.368 31.247 31.823 -0.346 0.000 0.654 107 V HN -0.064 7.961 8.190 -0.275 0.000 0.451 108 T N 1.939 116.375 114.554 -0.196 0.000 2.746 108 T HA -0.381 3.872 4.350 -0.162 0.000 0.267 108 T C 1.860 176.422 174.700 -0.231 0.000 1.039 108 T CA 4.698 66.703 62.100 -0.157 0.000 1.142 108 T CB 0.013 68.852 68.868 -0.047 0.000 0.866 108 T HN -0.474 7.678 8.240 -0.146 0.000 0.444 109 L N 0.335 121.435 121.223 -0.206 0.000 2.027 109 L HA -0.458 3.777 4.340 -0.175 0.000 0.206 109 L C 1.713 178.337 176.870 -0.410 0.000 1.074 109 L CA 3.163 57.894 54.840 -0.182 0.000 0.745 109 L CB -0.579 41.522 42.059 0.070 0.000 0.898 109 L HN -0.386 7.761 8.230 -0.139 0.000 0.433 110 A N -1.626 120.678 122.820 -0.860 0.000 1.917 110 A HA -0.412 2.963 4.320 -1.575 0.000 0.219 110 A C 1.349 178.593 177.584 -0.566 0.000 1.182 110 A CA 2.912 54.219 52.037 -1.217 0.000 0.633 110 A CB -0.691 17.457 19.000 -1.419 0.000 0.819 110 A HN -0.115 7.524 8.150 -0.852 0.000 0.448 111 A N -5.197 117.340 122.820 -0.471 0.000 2.066 111 A HA -0.168 3.929 4.320 -0.372 0.000 0.218 111 A C 1.200 178.473 177.584 -0.519 0.000 1.157 111 A CA 2.136 53.904 52.037 -0.448 0.000 0.670 111 A CB -0.010 18.706 19.000 -0.474 0.000 0.804 111 A HN -0.343 7.528 8.150 -0.466 0.000 0.453 112 H N -5.644 113.209 119.070 -0.361 0.000 2.874 112 H HA 0.147 4.547 4.556 -0.261 0.000 0.264 112 H C 0.169 175.389 175.328 -0.180 0.000 1.007 112 H CA 0.799 56.651 56.048 -0.327 0.000 1.207 112 H CB 2.585 31.955 29.762 -0.653 0.000 1.487 112 H HN -0.628 7.323 8.280 -0.306 0.145 0.505 113 L N 1.016 122.211 121.223 -0.047 0.000 2.892 113 L HA 0.608 5.031 4.340 0.046 -0.055 0.251 113 L C -2.182 174.714 176.870 0.043 0.000 1.339 113 L CA -2.602 52.258 54.840 0.032 0.000 0.900 113 L CB -0.277 41.843 42.059 0.102 0.000 1.246 113 L HN -0.279 7.878 8.230 -0.122 0.000 0.524 114 P HA -0.179 4.251 4.420 0.017 0.000 0.216 114 P C 0.236 177.574 177.300 0.063 0.000 1.150 114 P CA 2.178 65.290 63.100 0.020 0.000 0.843 114 P CB 0.144 31.837 31.700 -0.012 0.000 0.787 115 A N -3.207 119.646 122.820 0.056 0.000 1.929 115 A HA -0.091 4.259 4.320 0.050 0.000 0.216 115 A C 1.455 179.085 177.584 0.077 0.000 1.176 115 A CA 1.734 53.805 52.037 0.056 0.000 0.628 115 A CB -0.268 18.756 19.000 0.041 0.000 0.816 115 A HN 0.241 8.406 8.150 0.046 0.012 0.444 116 E N -2.246 118.016 120.200 0.103 0.000 2.340 116 E HA 0.030 4.428 4.350 0.080 0.000 0.194 116 E C 0.759 177.448 176.600 0.149 0.000 0.996 116 E CA 0.471 56.937 56.400 0.111 0.000 0.869 116 E CB 0.634 30.401 29.700 0.112 0.000 0.835 116 E HN -0.502 7.923 8.360 0.109 0.000 0.493 117 F N 2.357 122.324 119.950 0.028 0.000 2.666 117 F HA 0.027 4.583 4.527 0.048 0.000 0.362 117 F C -0.844 174.990 175.800 0.056 0.000 1.190 117 F CA -0.967 57.054 58.000 0.034 0.000 1.328 117 F CB -0.912 38.084 39.000 -0.006 0.000 1.682 117 F HN -0.737 7.740 8.300 0.296 0.000 0.623 118 T N 0.966 115.495 114.554 -0.042 0.000 2.766 118 T HA 0.277 4.630 4.350 0.006 0.000 0.295 118 T C -0.712 173.909 174.700 -0.132 0.000 1.024 118 T CA -2.303 59.769 62.100 -0.047 0.000 1.018 118 T CB 0.227 69.080 68.868 -0.025 0.000 1.002 118 T HN -0.528 7.634 8.240 -0.020 0.066 0.532 119 P HA -0.202 4.165 4.420 -0.088 0.000 0.216 119 P C 1.374 178.600 177.300 -0.123 0.000 1.153 119 P CA 3.172 66.219 63.100 -0.090 0.000 0.858 119 P CB -0.269 31.398 31.700 -0.054 0.000 0.789 120 A N -4.063 118.705 122.820 -0.087 0.000 1.930 120 A HA -0.094 4.181 4.320 -0.076 0.000 0.217 120 A C 2.457 179.995 177.584 -0.078 0.000 1.175 120 A CA 2.714 54.708 52.037 -0.073 0.000 0.627 120 A CB -0.708 18.265 19.000 -0.046 0.000 0.815 120 A HN 0.148 8.257 8.150 -0.069 0.000 0.443 121 V N -1.001 118.853 119.914 -0.101 0.000 2.453 121 V HA -0.636 3.454 4.120 -0.050 0.000 0.247 121 V C 0.964 176.971 176.094 -0.145 0.000 1.048 121 V CA 4.744 66.986 62.300 -0.096 0.000 1.049 121 V CB -0.018 31.761 31.823 -0.075 0.000 0.672 121 V HN -0.603 7.522 8.190 -0.109 0.000 0.457 122 H N 0.858 119.626 119.070 -0.505 0.000 2.319 122 H HA -0.480 3.635 4.556 -0.734 0.000 0.299 122 H C 1.470 176.690 175.328 -0.179 0.000 1.092 122 H CA 3.704 59.388 56.048 -0.606 0.000 1.302 122 H CB 0.423 29.693 29.762 -0.820 0.000 1.373 122 H HN 0.025 8.101 8.280 -0.340 0.000 0.497 123 A N -2.093 120.685 122.820 -0.070 0.000 1.877 123 A HA -0.386 3.894 4.320 -0.066 0.000 0.216 123 A C 2.342 179.939 177.584 0.023 0.000 1.186 123 A CA 3.236 55.239 52.037 -0.056 0.000 0.620 123 A CB -0.832 18.113 19.000 -0.093 0.000 0.822 123 A HN -0.213 7.863 8.150 -0.124 0.000 0.443 124 S N -0.304 115.407 115.700 0.018 0.000 2.368 124 S HA -0.224 4.397 4.470 0.046 -0.124 0.225 124 S C 2.208 176.874 174.600 0.110 0.000 1.030 124 S CA 3.604 61.831 58.200 0.046 0.000 0.999 124 S CB -0.377 62.832 63.200 0.015 0.000 0.844 124 S HN -0.562 7.743 8.310 -0.008 0.000 0.459 125 L N 1.608 122.908 121.223 0.127 0.000 2.046 125 L HA -0.439 4.043 4.340 0.237 0.000 0.208 125 L C 1.550 178.572 176.870 0.253 0.000 1.077 125 L CA 3.421 58.392 54.840 0.219 0.000 0.747 125 L CB -0.389 41.818 42.059 0.247 0.000 0.896 125 L HN 0.105 8.391 8.230 0.093 0.000 0.432 126 D N -1.022 119.509 120.400 0.220 0.000 2.097 126 D HA -0.308 4.455 4.640 0.205 0.000 0.195 126 D C 2.186 178.561 176.300 0.126 0.000 0.989 126 D CA 3.533 57.648 54.000 0.193 0.000 0.827 126 D CB -0.128 40.793 40.800 0.201 0.000 0.966 126 D HN -0.200 8.299 8.370 0.215 0.000 0.456 127 K N -1.029 119.436 120.400 0.110 0.000 2.057 127 K HA -0.319 4.027 4.320 0.044 0.000 0.207 127 K C 2.348 179.003 176.600 0.091 0.000 1.049 127 K CA 3.114 59.446 56.287 0.075 0.000 0.931 127 K CB -0.035 32.503 32.500 0.063 0.000 0.714 127 K HN -0.501 7.814 8.250 0.109 0.000 0.440 128 F N 1.384 121.331 119.950 -0.005 0.000 2.102 128 F HA -0.375 4.128 4.527 -0.040 0.000 0.298 128 F C 1.212 176.987 175.800 -0.042 0.000 1.105 128 F CA 3.410 61.390 58.000 -0.032 0.000 1.239 128 F CB 0.000 38.975 39.000 -0.042 0.000 0.991 128 F HN -0.314 8.072 8.300 0.284 0.084 0.474 129 L N -2.205 118.946 121.223 -0.121 0.000 2.141 129 L HA -0.474 3.580 4.340 -0.476 0.000 0.209 129 L C 2.086 178.841 176.870 -0.190 0.000 1.094 129 L CA 2.937 57.635 54.840 -0.236 0.000 0.763 129 L CB -0.689 41.366 42.059 -0.007 0.000 0.908 129 L HN -0.179 8.118 8.230 0.111 0.000 0.437 130 A N -1.050 121.710 122.820 -0.100 0.000 1.933 130 A HA -0.371 3.899 4.320 -0.083 0.000 0.218 130 A C 1.913 179.403 177.584 -0.157 0.000 1.175 130 A CA 3.162 55.142 52.037 -0.094 0.000 0.628 130 A CB -0.962 18.012 19.000 -0.043 0.000 0.814 130 A HN -0.158 7.965 8.150 -0.046 0.000 0.444 131 S N -1.127 114.465 115.700 -0.179 0.000 2.368 131 S HA -0.225 4.155 4.470 -0.150 0.000 0.224 131 S C 2.207 176.644 174.600 -0.271 0.000 1.029 131 S CA 3.015 61.101 58.200 -0.190 0.000 0.988 131 S CB -0.473 62.648 63.200 -0.132 0.000 0.838 131 S HN -0.425 7.699 8.310 -0.166 0.087 0.462 132 V N 2.092 121.755 119.914 -0.417 0.000 2.343 132 V HA -0.563 3.340 4.120 -0.361 0.000 0.247 132 V C 1.811 177.718 176.094 -0.311 0.000 1.051 132 V CA 4.550 66.602 62.300 -0.414 0.000 1.036 132 V CB -0.251 31.213 31.823 -0.599 0.000 0.654 132 V HN 0.077 7.945 8.190 -0.537 0.000 0.451 133 S N -0.180 115.352 115.700 -0.280 0.000 2.370 133 S HA -0.287 3.962 4.470 -0.368 0.000 0.226 133 S C 2.547 176.850 174.600 -0.495 0.000 1.033 133 S CA 3.955 61.947 58.200 -0.347 0.000 1.011 133 S CB -0.728 62.362 63.200 -0.183 0.000 0.852 133 S HN -0.091 8.063 8.310 -0.260 0.000 0.457 134 T N 5.393 119.744 114.554 -0.338 0.000 2.708 134 T HA -0.298 3.851 4.350 -0.334 0.000 0.266 134 T C 2.243 176.770 174.700 -0.288 0.000 1.037 134 T CA 4.370 66.290 62.100 -0.299 0.000 1.146 134 T CB 0.023 68.771 68.868 -0.201 0.000 0.865 134 T HN -0.480 7.593 8.240 -0.277 0.000 0.435 135 V N 1.819 121.584 119.914 -0.249 0.000 2.343 135 V HA -0.466 3.558 4.120 -0.161 0.000 0.247 135 V C 1.774 177.733 176.094 -0.224 0.000 1.051 135 V CA 3.911 66.093 62.300 -0.196 0.000 1.036 135 V CB -0.154 31.573 31.823 -0.161 0.000 0.654 135 V HN -0.472 7.571 8.190 -0.246 0.000 0.451 136 L N -3.830 117.203 121.223 -0.318 0.000 2.275 136 L HA -0.217 4.007 4.340 -0.193 0.000 0.215 136 L C 1.497 178.147 176.870 -0.366 0.000 1.119 136 L CA 2.199 56.844 54.840 -0.325 0.000 0.790 136 L CB -0.385 41.441 42.059 -0.387 0.000 0.919 136 L HN -0.238 7.777 8.230 -0.358 0.000 0.443 137 T N -7.220 106.986 114.554 -0.581 0.000 3.092 137 T HA 0.140 4.015 4.350 -0.791 0.000 0.258 137 T C 1.248 175.765 174.700 -0.306 0.000 1.031 137 T CA -0.232 61.427 62.100 -0.734 0.000 0.925 137 T CB 0.211 68.396 68.868 -1.138 0.000 1.036 137 T HN -0.402 7.455 8.240 -0.595 0.026 0.544 138 S N 3.770 119.364 115.700 -0.176 0.000 2.474 138 S HA -0.189 4.211 4.470 -0.115 0.000 0.235 138 S C 1.031 175.628 174.600 -0.006 0.000 0.997 138 S CA 2.856 60.999 58.200 -0.095 0.000 0.949 138 S CB -0.312 62.833 63.200 -0.093 0.000 0.766 138 S HN -0.410 7.733 8.310 -0.189 0.054 0.517 139 K N -1.346 119.087 120.400 0.054 0.000 2.414 139 K HA 0.159 4.513 4.320 0.057 0.000 0.204 139 K C -0.222 176.458 176.600 0.133 0.000 1.026 139 K CA -0.698 55.627 56.287 0.062 0.000 1.108 139 K CB -0.265 32.219 32.500 -0.026 0.000 0.855 139 K HN -0.164 8.089 8.250 0.081 0.046 0.517 140 Y N -0.652 119.614 120.300 -0.057 0.000 2.256 140 Y HA -0.393 4.150 4.550 -0.012 0.000 0.288 140 Y C 0.030 175.942 175.900 0.021 0.000 1.155 140 Y CA 1.797 59.886 58.100 -0.018 0.000 1.203 140 Y CB 0.767 39.209 38.460 -0.031 0.000 0.980 140 Y HN -0.728 7.714 8.280 0.360 0.054 0.530 141 R N 0.000 120.594 120.500 0.157 0.000 2.786 141 R HA 0.000 4.392 4.340 0.087 0.000 0.208 141 R CA 0.000 56.158 56.100 0.096 0.000 0.921 141 R CB 0.000 30.353 30.300 0.088 0.000 0.687 141 R HN 0.000 8.359 8.270 0.148 0.000 0.535