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 1rty_1_B DATA FIRST_RESID 2 DATA SEQUENCE KLYTXXXXXX XXXXXXXXXX XDSLRVESYG TIDELNSFIG LALAELSGQP DATA SEQUENCE GFEDLTAELL TIQHELFDCG GDLAIVTERK DYKLTEESVS FLETRIDAYT DATA SEQUENCE AEAPELKKFI LPGGSKCASL LHIARTITRR AERRVVALXK SEEIHETVLR DATA SEQUENCE YLNRLSDYFF AGARVVNARS GIGDVEYER 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 2 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 2 K C 0.000 175.851 176.600 -1.249 0.000 0.988 2 K CA 0.000 55.870 56.287 -0.695 0.000 0.838 2 K CB 0.000 32.307 32.500 -0.321 0.000 1.064 3 L N 2.118 122.922 121.223 -0.699 0.000 2.281 3 L HA 0.329 4.666 4.340 -0.005 0.000 0.285 3 L C -0.294 176.307 176.870 -0.449 0.000 1.074 3 L CA -0.641 53.925 54.840 -0.456 0.000 0.817 3 L CB 0.322 42.303 42.059 -0.130 0.000 1.168 3 L HN 0.550 8.780 8.230 -0.000 0.000 0.434 4 Y N 1.154 121.351 120.300 -0.171 0.000 2.493 4 Y HA 0.099 4.646 4.550 -0.005 0.000 0.275 4 Y C 1.154 177.015 175.900 -0.066 0.000 1.183 4 Y CA -0.208 57.827 58.100 -0.108 0.000 1.258 4 Y CB -0.049 38.344 38.460 -0.112 0.000 1.108 4 Y HN 0.772 9.052 8.280 -0.000 0.000 0.521 24 S N 0.264 115.971 115.700 0.011 0.000 2.428 24 S HA -0.054 4.413 4.470 -0.005 0.000 0.230 24 S C 2.164 176.777 174.600 0.022 0.000 1.014 24 S CA 0.531 58.740 58.200 0.015 0.000 0.957 24 S CB -0.286 62.922 63.200 0.013 0.000 0.784 24 S HN 0.520 8.830 8.310 -0.000 0.000 0.499 25 L N 0.546 121.781 121.223 0.020 0.000 2.131 25 L HA -0.023 4.314 4.340 -0.005 0.000 0.210 25 L C 3.138 180.028 176.870 0.034 0.000 1.092 25 L CA 1.300 56.154 54.840 0.023 0.000 0.759 25 L CB -0.412 41.657 42.059 0.018 0.000 0.903 25 L HN 0.293 8.523 8.230 -0.000 0.000 0.435 26 R N -0.124 120.396 120.500 0.033 0.000 2.057 26 R HA -0.126 4.211 4.340 -0.005 0.000 0.229 26 R C 2.321 178.662 176.300 0.068 0.000 1.136 26 R CA 1.664 57.790 56.100 0.043 0.000 0.952 26 R CB -0.283 30.031 30.300 0.024 0.000 0.848 26 R HN 0.345 8.615 8.270 -0.000 0.000 0.430 27 V N -0.843 119.102 119.914 0.052 0.000 2.720 27 V HA -0.149 3.968 4.120 -0.005 0.000 0.256 27 V C 1.845 178.003 176.094 0.108 0.000 1.082 27 V CA 2.050 64.397 62.300 0.078 0.000 1.101 27 V CB -0.406 31.441 31.823 0.041 0.000 0.693 27 V HN 0.228 8.418 8.190 -0.000 0.000 0.479 28 E N 1.412 121.656 120.200 0.073 0.000 2.112 28 E HA -0.067 4.280 4.350 -0.005 0.000 0.190 28 E C 2.222 178.861 176.600 0.064 0.000 0.979 28 E CA 1.607 58.043 56.400 0.061 0.000 0.814 28 E CB -0.364 29.359 29.700 0.038 0.000 0.762 28 E HN 0.663 9.023 8.360 -0.000 0.000 0.460 29 S N -0.471 115.272 115.700 0.073 0.000 2.355 29 S HA -0.126 4.340 4.470 -0.005 0.000 0.222 29 S C 1.654 176.301 174.600 0.077 0.000 1.031 29 S CA 1.071 59.310 58.200 0.065 0.000 0.993 29 S CB -0.596 62.642 63.200 0.064 0.000 0.859 29 S HN 0.452 8.762 8.310 -0.000 0.000 0.453 30 Y N 2.469 122.769 120.300 0.000 0.000 2.181 30 Y HA -0.096 4.451 4.550 -0.005 0.000 0.288 30 Y C 2.400 178.303 175.900 0.005 0.000 1.146 30 Y CA 1.344 59.438 58.100 -0.009 0.000 1.164 30 Y CB -0.952 37.495 38.460 -0.022 0.000 0.982 30 Y HN 0.233 8.513 8.280 -0.000 0.000 0.515 31 G N -1.438 107.421 108.800 0.098 0.000 2.418 31 G HA2 -0.240 3.716 3.960 -0.005 0.000 0.217 31 G HA3 -0.240 3.716 3.960 -0.005 0.000 0.217 31 G C 1.625 176.515 174.900 -0.016 0.000 1.158 31 G CA 1.469 46.592 45.100 0.037 0.000 0.771 31 G HN 0.425 8.715 8.290 -0.000 0.000 0.545 32 T N 1.134 115.688 114.554 -0.000 0.000 2.904 32 T HA 0.049 4.396 4.350 -0.005 0.000 0.267 32 T C 2.365 177.060 174.700 -0.008 0.000 1.059 32 T CA 0.573 62.675 62.100 0.005 0.000 1.137 32 T CB -0.052 68.822 68.868 0.010 0.000 0.879 32 T HN 0.229 8.469 8.240 -0.000 0.000 0.467 33 I N 1.333 121.875 120.570 -0.047 0.000 2.315 33 I HA -0.150 4.017 4.170 -0.005 0.000 0.248 33 I C 2.545 178.614 176.117 -0.081 0.000 1.117 33 I CA 1.144 62.413 61.300 -0.051 0.000 1.404 33 I CB -0.260 37.684 38.000 -0.092 0.000 1.071 33 I HN 0.160 8.370 8.210 -0.000 0.000 0.419 34 D N 0.990 121.281 120.400 -0.182 0.000 2.097 34 D HA -0.256 4.381 4.640 -0.005 0.000 0.195 34 D C 2.062 178.355 176.300 -0.011 0.000 0.989 34 D CA 1.464 55.371 54.000 -0.155 0.000 0.827 34 D CB -0.008 40.665 40.800 -0.211 0.000 0.966 34 D HN 0.311 8.681 8.370 -0.000 0.000 0.456 35 E N -0.637 119.582 120.200 0.032 0.000 2.051 35 E HA -0.192 4.155 4.350 -0.005 0.000 0.192 35 E C 2.282 179.023 176.600 0.235 0.000 0.991 35 E CA 0.843 57.325 56.400 0.138 0.000 0.799 35 E CB -0.220 29.564 29.700 0.140 0.000 0.748 35 E HN 0.266 8.626 8.360 -0.000 0.000 0.449 36 L N 1.652 122.961 121.223 0.144 0.000 2.079 36 L HA -0.179 4.158 4.340 -0.005 0.000 0.210 36 L C 1.918 178.895 176.870 0.178 0.000 1.081 36 L CA 1.834 56.765 54.840 0.151 0.000 0.752 36 L CB -0.730 41.390 42.059 0.102 0.000 0.896 36 L HN 0.104 8.334 8.230 -0.000 0.000 0.433 37 N N -0.574 118.204 118.700 0.130 0.000 2.188 37 N HA -0.148 4.589 4.740 -0.005 0.000 0.184 37 N C 1.831 177.397 175.510 0.094 0.000 1.018 37 N CA 1.457 54.579 53.050 0.120 0.000 0.858 37 N CB -0.102 38.434 38.487 0.082 0.000 0.989 37 N HN 0.478 8.858 8.380 -0.000 0.000 0.426 38 S N -0.314 115.426 115.700 0.066 0.000 2.382 38 S HA -0.022 4.444 4.470 -0.005 0.000 0.228 38 S C 1.632 176.164 174.600 -0.113 0.000 1.027 38 S CA 0.688 58.862 58.200 -0.042 0.000 0.991 38 S CB -0.304 62.830 63.200 -0.110 0.000 0.823 38 S HN 0.332 8.642 8.310 -0.000 0.000 0.469 39 F N 1.108 121.044 119.950 -0.023 0.000 2.407 39 F HA 0.189 4.713 4.527 -0.006 0.000 0.299 39 F C 1.831 177.594 175.800 -0.062 0.000 1.097 39 F CA 0.376 58.346 58.000 -0.050 0.000 1.422 39 F CB -0.354 38.600 39.000 -0.077 0.000 1.067 39 F HN 0.158 8.458 8.300 -0.000 0.000 0.539 40 I N -0.706 119.936 120.570 0.121 0.000 2.439 40 I HA -0.139 4.028 4.170 -0.005 0.000 0.251 40 I C 2.668 178.836 176.117 0.085 0.000 1.139 40 I CA 1.103 62.465 61.300 0.104 0.000 1.438 40 I CB -0.868 37.258 38.000 0.210 0.000 1.085 40 I HN 0.160 8.370 8.210 -0.000 0.000 0.427 41 G N 1.123 109.951 108.800 0.048 0.000 2.418 41 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.217 41 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.217 41 G C 1.624 176.521 174.900 -0.005 0.000 1.158 41 G CA 0.443 45.554 45.100 0.019 0.000 0.771 41 G HN 0.253 8.543 8.290 -0.000 0.000 0.545 42 L N 1.288 122.486 121.223 -0.042 0.000 2.093 42 L HA 0.237 4.574 4.340 -0.005 0.000 0.208 42 L C 2.935 179.795 176.870 -0.017 0.000 1.085 42 L CA 1.983 56.792 54.840 -0.052 0.000 0.755 42 L CB -0.575 41.422 42.059 -0.103 0.000 0.904 42 L HN 0.213 8.443 8.230 -0.000 0.000 0.435 43 A N -0.937 121.884 122.820 0.001 0.000 2.014 43 A HA -0.109 4.207 4.320 -0.005 0.000 0.218 43 A C 2.315 179.903 177.584 0.007 0.000 1.163 43 A CA 1.576 53.610 52.037 -0.006 0.000 0.652 43 A CB -0.703 18.290 19.000 -0.011 0.000 0.808 43 A HN 0.504 8.654 8.150 -0.000 0.000 0.449 44 L N -0.859 120.387 121.223 0.037 0.000 2.044 44 L HA -0.082 4.255 4.340 -0.005 0.000 0.205 44 L C 2.900 179.789 176.870 0.032 0.000 1.075 44 L CA 1.187 56.059 54.840 0.054 0.000 0.747 44 L CB -0.366 41.740 42.059 0.078 0.000 0.903 44 L HN 0.396 8.626 8.230 -0.000 0.000 0.435 45 A N -0.416 122.414 122.820 0.017 0.000 1.940 45 A HA -0.284 4.033 4.320 -0.005 0.000 0.219 45 A C 2.065 179.651 177.584 0.005 0.000 1.176 45 A CA 2.017 54.060 52.037 0.010 0.000 0.631 45 A CB -0.491 18.507 19.000 -0.004 0.000 0.814 45 A HN 0.522 8.672 8.150 -0.000 0.000 0.446 46 E N -0.057 120.138 120.200 -0.009 0.000 2.072 46 E HA -0.026 4.320 4.350 -0.005 0.000 0.190 46 E C 1.785 178.367 176.600 -0.029 0.000 0.982 46 E CA 0.889 57.276 56.400 -0.021 0.000 0.803 46 E CB -0.360 29.318 29.700 -0.036 0.000 0.755 46 E HN 0.546 8.906 8.360 -0.000 0.000 0.453 47 L N 0.087 121.281 121.223 -0.048 0.000 2.275 47 L HA -0.094 4.243 4.340 -0.005 0.000 0.215 47 L C 2.250 179.152 176.870 0.053 0.000 1.119 47 L CA 0.881 55.675 54.840 -0.077 0.000 0.790 47 L CB -0.130 41.861 42.059 -0.113 0.000 0.919 47 L HN 0.124 8.354 8.230 -0.000 0.000 0.443 48 S N -0.189 115.545 115.700 0.057 0.000 2.368 48 S HA -0.105 4.362 4.470 -0.005 0.000 0.224 48 S C 1.890 176.539 174.600 0.081 0.000 1.029 48 S CA 1.150 59.398 58.200 0.080 0.000 0.988 48 S CB -0.420 62.815 63.200 0.058 0.000 0.838 48 S HN 0.595 8.905 8.310 -0.000 0.000 0.462 49 G N 0.214 109.050 108.800 0.060 0.000 2.708 49 G HA2 -0.012 3.945 3.960 -0.005 0.000 0.210 49 G HA3 -0.012 3.945 3.960 -0.005 0.000 0.210 49 G C 0.291 175.240 174.900 0.082 0.000 1.141 49 G CA 0.326 45.459 45.100 0.056 0.000 0.788 49 G HN 0.320 8.610 8.290 -0.000 0.000 0.531 50 Q N 0.334 120.215 119.800 0.134 0.000 2.330 50 Q HA 0.394 4.731 4.340 -0.005 0.000 0.269 50 Q C -2.432 173.718 176.000 0.251 0.000 1.022 50 Q CA -2.044 53.886 55.803 0.212 0.000 0.796 50 Q CB 3.328 32.253 28.738 0.312 0.000 1.271 50 Q HN 0.053 8.323 8.270 -0.000 0.000 0.450 51 P HA 0.333 4.753 4.420 -0.000 0.000 0.281 51 P C 0.080 177.269 177.300 -0.185 0.000 1.249 51 P CA 0.025 63.132 63.100 0.013 0.000 0.810 51 P CB 1.341 33.037 31.700 -0.006 0.000 1.008 52 G N 0.576 109.226 108.800 -0.250 0.000 2.176 52 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.232 52 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.232 52 G C -0.107 174.349 174.900 -0.740 0.000 0.986 52 G CA -0.374 44.429 45.100 -0.496 0.000 0.643 52 G HN 0.402 8.692 8.290 -0.000 0.000 0.522 53 F N 0.966 120.934 119.950 0.029 0.000 2.818 53 F HA 0.490 5.013 4.527 -0.007 0.000 0.369 53 F C 1.349 177.186 175.800 0.062 0.000 1.327 53 F CA -0.515 57.508 58.000 0.039 0.000 1.211 53 F CB 0.758 39.772 39.000 0.023 0.000 1.036 53 F HN 0.026 8.326 8.300 -0.000 0.000 0.510 54 E N 0.450 120.730 120.200 0.132 0.000 2.028 54 E HA -0.151 4.196 4.350 -0.005 0.000 0.191 54 E C 1.598 178.289 176.600 0.151 0.000 0.988 54 E CA 1.609 58.082 56.400 0.122 0.000 0.799 54 E CB -0.061 29.680 29.700 0.068 0.000 0.755 54 E HN 0.199 8.559 8.360 -0.000 0.000 0.447 55 D N 0.083 120.581 120.400 0.164 0.000 2.084 55 D HA -0.148 4.489 4.640 -0.005 0.000 0.194 55 D C 1.971 178.432 176.300 0.268 0.000 0.990 55 D CA 0.648 54.768 54.000 0.201 0.000 0.826 55 D CB -0.401 40.526 40.800 0.212 0.000 0.971 55 D HN 0.044 8.414 8.370 -0.000 0.000 0.453 56 L N 1.061 122.472 121.223 0.313 0.000 2.013 56 L HA -0.210 4.127 4.340 -0.005 0.000 0.212 56 L C 2.434 179.470 176.870 0.276 0.000 1.073 56 L CA 2.387 57.427 54.840 0.334 0.000 0.753 56 L CB -1.266 40.953 42.059 0.267 0.000 0.890 56 L HN 0.178 8.408 8.230 -0.000 0.000 0.432 57 T N -3.139 111.552 114.554 0.228 0.000 2.833 57 T HA -0.100 4.246 4.350 -0.005 0.000 0.269 57 T C 1.841 176.641 174.700 0.168 0.000 1.054 57 T CA 1.015 63.224 62.100 0.183 0.000 1.135 57 T CB -0.834 68.127 68.868 0.155 0.000 0.869 57 T HN 0.395 8.635 8.240 -0.000 0.000 0.466 58 A N 1.939 124.857 122.820 0.164 0.000 1.872 58 A HA 0.002 4.319 4.320 -0.005 0.000 0.214 58 A C 2.320 179.988 177.584 0.140 0.000 1.187 58 A CA 1.312 53.423 52.037 0.124 0.000 0.614 58 A CB -0.594 18.470 19.000 0.106 0.000 0.826 58 A HN 0.601 8.751 8.150 -0.000 0.000 0.442 59 E N 0.073 120.406 120.200 0.222 0.000 2.058 59 E HA -0.170 4.177 4.350 -0.005 0.000 0.194 59 E C 1.960 178.694 176.600 0.223 0.000 0.997 59 E CA 1.239 57.801 56.400 0.271 0.000 0.801 59 E CB -0.345 29.620 29.700 0.442 0.000 0.746 59 E HN 0.597 8.957 8.360 -0.000 0.000 0.450 60 L N 0.478 121.860 121.223 0.266 0.000 2.012 60 L HA -0.220 4.117 4.340 -0.005 0.000 0.210 60 L C 2.596 179.598 176.870 0.221 0.000 1.073 60 L CA 0.649 55.653 54.840 0.273 0.000 0.748 60 L CB -0.414 41.811 42.059 0.278 0.000 0.891 60 L HN 0.208 8.438 8.230 -0.000 0.000 0.431 61 L N -0.459 120.875 121.223 0.185 0.000 2.131 61 L HA -0.176 4.160 4.340 -0.005 0.000 0.210 61 L C 2.414 179.423 176.870 0.232 0.000 1.092 61 L CA 1.975 56.934 54.840 0.198 0.000 0.759 61 L CB -0.690 41.457 42.059 0.147 0.000 0.903 61 L HN 0.159 8.389 8.230 -0.000 0.000 0.435 62 T N -0.217 114.403 114.554 0.110 0.000 2.867 62 T HA -0.079 4.268 4.350 -0.005 0.000 0.268 62 T C 1.924 176.701 174.700 0.128 0.000 1.057 62 T CA 1.266 63.385 62.100 0.031 0.000 1.136 62 T CB -0.144 68.676 68.868 -0.080 0.000 0.874 62 T HN 0.160 8.400 8.240 -0.000 0.000 0.466 63 I N 1.791 122.460 120.570 0.166 0.000 2.252 63 I HA -0.114 4.053 4.170 -0.005 0.000 0.245 63 I C 2.526 178.789 176.117 0.244 0.000 1.102 63 I CA 1.306 62.736 61.300 0.218 0.000 1.385 63 I CB -1.337 36.778 38.000 0.191 0.000 1.064 63 I HN 0.365 8.575 8.210 -0.000 0.000 0.414 64 Q N -0.272 119.671 119.800 0.238 0.000 2.124 64 Q HA -0.232 4.105 4.340 -0.005 0.000 0.202 64 Q C 2.206 178.292 176.000 0.144 0.000 0.977 64 Q CA 1.605 57.516 55.803 0.180 0.000 0.850 64 Q CB -0.245 28.563 28.738 0.117 0.000 0.901 64 Q HN 0.611 8.881 8.270 -0.000 0.000 0.429 65 H N 0.430 119.547 119.070 0.078 0.000 2.363 65 H HA -0.034 4.518 4.556 -0.006 0.000 0.301 65 H C 1.825 177.218 175.328 0.107 0.000 1.074 65 H CA 1.208 57.295 56.048 0.065 0.000 1.354 65 H CB 0.105 29.865 29.762 -0.004 0.000 1.397 65 H HN 0.272 8.552 8.280 -0.000 0.000 0.516 66 E N 0.322 120.621 120.200 0.166 0.000 2.077 66 E HA -0.140 4.207 4.350 -0.005 0.000 0.193 66 E C 2.023 178.590 176.600 -0.056 0.000 0.989 66 E CA 0.908 57.290 56.400 -0.029 0.000 0.800 66 E CB -0.077 29.528 29.700 -0.158 0.000 0.746 66 E HN 0.383 8.743 8.360 -0.000 0.000 0.452 67 L N 0.038 121.311 121.223 0.084 0.000 2.093 67 L HA -0.144 4.192 4.340 -0.005 0.000 0.208 67 L C 2.369 179.282 176.870 0.072 0.000 1.085 67 L CA 0.672 55.569 54.840 0.096 0.000 0.755 67 L CB -0.309 41.852 42.059 0.171 0.000 0.904 67 L HN 0.140 8.370 8.230 -0.000 0.000 0.435 68 F N 1.311 121.251 119.950 -0.016 0.000 2.161 68 F HA -0.262 4.261 4.527 -0.006 0.000 0.300 68 F C 2.116 177.932 175.800 0.026 0.000 1.089 68 F CA 1.734 59.725 58.000 -0.015 0.000 1.282 68 F CB -0.124 38.852 39.000 -0.040 0.000 1.010 68 F HN 0.126 8.426 8.300 -0.000 0.000 0.485 69 D N -0.375 120.100 120.400 0.125 0.000 2.117 69 D HA -0.157 4.479 4.640 -0.005 0.000 0.198 69 D C 2.538 178.830 176.300 -0.015 0.000 0.982 69 D CA 1.449 55.481 54.000 0.054 0.000 0.828 69 D CB -0.883 39.960 40.800 0.071 0.000 0.967 69 D HN 0.329 8.699 8.370 -0.000 0.000 0.464 70 C N 0.874 120.144 119.300 -0.050 0.000 2.413 70 C HA -0.078 4.379 4.460 -0.005 0.000 0.276 70 C C 2.787 177.778 174.990 0.003 0.000 1.248 70 C CA 1.066 60.057 59.018 -0.045 0.000 1.742 70 C CB -1.241 26.471 27.740 -0.045 0.000 2.017 70 C HN 0.452 8.682 8.230 -0.000 0.000 0.481 71 G N 0.434 109.223 108.800 -0.018 0.000 2.459 71 G HA2 -0.048 3.909 3.960 -0.005 0.000 0.217 71 G HA3 -0.048 3.909 3.960 -0.005 0.000 0.217 71 G C 1.821 176.847 174.900 0.211 0.000 1.183 71 G CA 1.244 46.425 45.100 0.136 0.000 0.776 71 G HN 0.578 8.868 8.290 -0.000 0.000 0.552 72 G N 0.804 109.624 108.800 0.034 0.000 2.446 72 G HA2 -0.219 3.738 3.960 -0.005 0.000 0.217 72 G HA3 -0.219 3.738 3.960 -0.005 0.000 0.217 72 G C 1.484 176.426 174.900 0.070 0.000 1.168 72 G CA 1.416 46.513 45.100 -0.005 0.000 0.771 72 G HN 0.353 8.643 8.290 -0.000 0.000 0.551 73 D N 0.275 120.736 120.400 0.101 0.000 2.149 73 D HA -0.057 4.580 4.640 -0.005 0.000 0.198 73 D C 2.574 178.951 176.300 0.129 0.000 0.990 73 D CA 0.537 54.636 54.000 0.164 0.000 0.839 73 D CB -0.161 40.681 40.800 0.070 0.000 0.948 73 D HN 0.345 8.715 8.370 -0.000 0.000 0.460 74 L N -0.686 120.588 121.223 0.084 0.000 2.209 74 L HA 0.136 4.472 4.340 -0.005 0.000 0.207 74 L C 1.919 178.832 176.870 0.072 0.000 1.094 74 L CA 0.703 55.590 54.840 0.078 0.000 0.790 74 L CB -0.099 42.007 42.059 0.079 0.000 0.932 74 L HN -0.001 8.229 8.230 -0.000 0.000 0.447 75 A N 0.198 123.044 122.820 0.043 0.000 2.113 75 A HA 0.199 4.516 4.320 -0.005 0.000 0.211 75 A C 1.884 179.426 177.584 -0.069 0.000 2.359 75 A CA -0.155 51.852 52.037 -0.050 0.000 1.274 75 A CB -0.596 18.282 19.000 -0.203 0.000 1.160 75 A HN 0.023 8.173 8.150 -0.000 0.000 0.585 76 I N 1.014 121.500 120.570 -0.140 0.000 2.151 76 I HA -0.267 3.900 4.170 -0.005 0.000 0.236 76 I C 0.808 176.900 176.117 -0.041 0.000 1.000 76 I CA 1.150 62.385 61.300 -0.109 0.000 1.285 76 I CB -0.872 37.057 38.000 -0.118 0.000 0.994 76 I HN 0.102 8.312 8.210 -0.000 0.000 0.396 77 V N 1.044 120.960 119.914 0.004 0.000 2.720 77 V HA -0.124 3.992 4.120 -0.005 0.000 0.307 77 V C 0.962 177.062 176.094 0.011 0.000 1.071 77 V CA 1.444 63.756 62.300 0.020 0.000 1.199 77 V CB 0.716 32.606 31.823 0.113 0.000 0.900 77 V HN 0.527 8.717 8.190 -0.000 0.000 0.494 78 T N 3.649 118.170 114.554 -0.055 0.000 3.460 78 T HA 0.236 4.582 4.350 -0.005 0.000 0.304 78 T C -0.239 174.383 174.700 -0.130 0.000 0.991 78 T CA -0.186 61.878 62.100 -0.060 0.000 0.975 78 T CB -0.367 68.475 68.868 -0.043 0.000 1.196 78 T HN 0.753 8.993 8.240 -0.000 0.000 0.490 79 E N 0.925 120.971 120.200 -0.257 0.000 2.307 79 E HA 0.241 4.588 4.350 -0.005 0.000 0.280 79 E C 0.285 176.470 176.600 -0.692 0.000 0.900 79 E CA -0.466 55.735 56.400 -0.332 0.000 0.790 79 E CB 1.837 31.407 29.700 -0.217 0.000 1.261 79 E HN 0.200 8.560 8.360 -0.000 0.000 0.405 80 R N 2.580 122.629 120.500 -0.751 0.000 2.105 80 R HA -0.141 4.196 4.340 -0.005 0.000 0.239 80 R C 1.282 177.200 176.300 -0.637 0.000 1.135 80 R CA 1.809 57.255 56.100 -1.090 0.000 0.967 80 R CB 0.174 30.265 30.300 -0.349 0.000 0.861 80 R HN 0.272 8.542 8.270 -0.000 0.000 0.442 81 K N -0.071 120.118 120.400 -0.352 0.000 2.281 81 K HA -0.125 4.192 4.320 -0.005 0.000 0.203 81 K C 0.702 177.189 176.600 -0.188 0.000 1.046 81 K CA 1.372 57.539 56.287 -0.199 0.000 0.938 81 K CB 0.089 32.508 32.500 -0.135 0.000 0.737 81 K HN 0.328 8.578 8.250 -0.000 0.000 0.458 82 D N -0.445 119.790 120.400 -0.275 0.000 2.349 82 D HA -0.017 4.620 4.640 -0.005 0.000 0.214 82 D C -0.255 175.989 176.300 -0.094 0.000 1.063 82 D CA 0.109 54.010 54.000 -0.165 0.000 0.847 82 D CB 0.078 40.792 40.800 -0.143 0.000 0.933 82 D HN 0.042 8.412 8.370 -0.000 0.000 0.513 83 Y N 2.054 122.266 120.300 -0.146 0.000 2.721 83 Y HA -0.026 4.520 4.550 -0.005 0.000 0.329 83 Y C 1.784 177.636 175.900 -0.080 0.000 1.211 83 Y CA -0.138 57.841 58.100 -0.201 0.000 1.512 83 Y CB 0.468 38.548 38.460 -0.633 0.000 1.249 83 Y HN -0.192 8.088 8.280 -0.000 0.000 0.549 84 K N 2.262 122.770 120.400 0.179 0.000 2.128 84 K HA 0.007 4.324 4.320 -0.005 0.000 0.202 84 K C 0.286 176.958 176.600 0.121 0.000 1.050 84 K CA 0.001 56.362 56.287 0.124 0.000 0.966 84 K CB 0.053 32.621 32.500 0.113 0.000 0.759 84 K HN 0.372 8.622 8.250 -0.000 0.000 0.454 85 L N 2.848 124.155 121.223 0.139 0.000 2.540 85 L HA -0.022 4.314 4.340 -0.005 0.000 0.276 85 L C 0.056 176.999 176.870 0.122 0.000 1.212 85 L CA 0.749 55.616 54.840 0.046 0.000 0.893 85 L CB 0.424 42.431 42.059 -0.087 0.000 1.138 85 L HN 0.234 8.464 8.230 -0.000 0.000 0.491 86 T N 0.728 115.299 114.554 0.028 0.000 2.952 86 T HA 0.402 4.749 4.350 -0.005 0.000 0.286 86 T C 0.726 175.445 174.700 0.031 0.000 1.024 86 T CA -0.782 61.351 62.100 0.056 0.000 1.029 86 T CB 1.260 70.150 68.868 0.037 0.000 1.094 86 T HN 0.593 8.833 8.240 -0.000 0.000 0.515 87 E N 0.525 120.756 120.200 0.052 0.000 2.204 87 E HA -0.090 4.257 4.350 -0.005 0.000 0.194 87 E C 1.723 178.362 176.600 0.064 0.000 0.989 87 E CA 0.897 57.326 56.400 0.049 0.000 0.824 87 E CB -0.085 29.646 29.700 0.051 0.000 0.756 87 E HN 0.681 9.041 8.360 -0.000 0.000 0.477 88 E N 0.500 120.736 120.200 0.059 0.000 2.204 88 E HA -0.072 4.274 4.350 -0.005 0.000 0.195 88 E C 2.049 178.718 176.600 0.116 0.000 0.990 88 E CA 0.683 57.127 56.400 0.073 0.000 0.821 88 E CB -0.246 29.483 29.700 0.047 0.000 0.750 88 E HN 0.023 8.383 8.360 -0.000 0.000 0.477 89 S N -0.324 115.438 115.700 0.103 0.000 2.382 89 S HA -0.109 4.357 4.470 -0.005 0.000 0.228 89 S C 2.041 176.830 174.600 0.315 0.000 1.027 89 S CA 0.961 59.269 58.200 0.180 0.000 0.991 89 S CB -0.141 63.095 63.200 0.061 0.000 0.823 89 S HN 0.088 8.398 8.310 -0.000 0.000 0.469 90 V N 1.565 121.629 119.914 0.249 0.000 2.379 90 V HA -0.111 4.006 4.120 -0.005 0.000 0.245 90 V C 2.363 178.514 176.094 0.095 0.000 1.044 90 V CA 1.713 64.123 62.300 0.184 0.000 1.036 90 V CB -0.863 31.037 31.823 0.128 0.000 0.664 90 V HN 0.418 8.608 8.190 -0.000 0.000 0.453 91 S N -0.046 115.715 115.700 0.102 0.000 2.368 91 S HA -0.183 4.284 4.470 -0.005 0.000 0.225 91 S C 1.791 176.435 174.600 0.073 0.000 1.030 91 S CA 1.723 59.966 58.200 0.071 0.000 0.999 91 S CB -0.473 62.772 63.200 0.075 0.000 0.844 91 S HN 0.578 8.888 8.310 -0.000 0.000 0.459 92 F N 2.130 122.073 119.950 -0.012 0.000 2.102 92 F HA -0.101 4.423 4.527 -0.005 0.000 0.298 92 F C 1.848 177.606 175.800 -0.070 0.000 1.105 92 F CA 0.977 58.955 58.000 -0.036 0.000 1.239 92 F CB -0.489 38.494 39.000 -0.030 0.000 0.991 92 F HN 0.069 8.369 8.300 -0.000 0.000 0.474 93 L N 0.803 122.005 121.223 -0.035 0.000 2.042 93 L HA -0.230 4.106 4.340 -0.005 0.000 0.210 93 L C 2.347 179.130 176.870 -0.145 0.000 1.076 93 L CA 1.885 56.605 54.840 -0.200 0.000 0.749 93 L CB -1.104 40.810 42.059 -0.242 0.000 0.893 93 L HN 0.239 8.469 8.230 -0.000 0.000 0.432 94 E N -1.849 118.294 120.200 -0.096 0.000 2.077 94 E HA -0.244 4.103 4.350 -0.005 0.000 0.193 94 E C 2.101 178.638 176.600 -0.105 0.000 0.989 94 E CA 1.629 57.988 56.400 -0.069 0.000 0.800 94 E CB -0.230 29.448 29.700 -0.036 0.000 0.746 94 E HN 0.449 8.809 8.360 -0.000 0.000 0.452 95 T N 0.178 114.630 114.554 -0.170 0.000 2.904 95 T HA -0.083 4.263 4.350 -0.005 0.000 0.267 95 T C 1.793 176.318 174.700 -0.292 0.000 1.059 95 T CA 0.729 62.708 62.100 -0.202 0.000 1.137 95 T CB 0.086 68.835 68.868 -0.198 0.000 0.879 95 T HN -0.057 8.183 8.240 -0.000 0.000 0.467 96 R N 0.781 121.036 120.500 -0.408 0.000 2.075 96 R HA 0.161 4.498 4.340 -0.005 0.000 0.232 96 R C 2.416 178.558 176.300 -0.263 0.000 1.126 96 R CA 0.863 56.672 56.100 -0.485 0.000 0.963 96 R CB -1.197 28.858 30.300 -0.409 0.000 0.858 96 R HN 0.481 8.751 8.270 -0.000 0.000 0.435 97 I N 1.456 121.997 120.570 -0.048 0.000 2.118 97 I HA -0.323 3.844 4.170 -0.005 0.000 0.241 97 I C 1.758 177.879 176.117 0.007 0.000 1.070 97 I CA 1.698 63.023 61.300 0.042 0.000 1.327 97 I CB -0.383 37.649 38.000 0.052 0.000 1.034 97 I HN 0.088 8.298 8.210 -0.000 0.000 0.405 98 D N 0.811 121.187 120.400 -0.040 0.000 2.144 98 D HA -0.152 4.484 4.640 -0.005 0.000 0.199 98 D C 2.229 178.501 176.300 -0.045 0.000 0.984 98 D CA 1.613 55.594 54.000 -0.032 0.000 0.834 98 D CB -0.180 40.594 40.800 -0.044 0.000 0.955 98 D HN 0.407 8.777 8.370 -0.000 0.000 0.465 99 A N 0.239 122.986 122.820 -0.122 0.000 1.873 99 A HA -0.177 4.140 4.320 -0.005 0.000 0.215 99 A C 2.131 179.690 177.584 -0.042 0.000 1.186 99 A CA 1.027 52.980 52.037 -0.140 0.000 0.616 99 A CB -1.172 17.657 19.000 -0.285 0.000 0.823 99 A HN 0.320 8.470 8.150 -0.000 0.000 0.442 100 Y N 0.089 120.365 120.300 -0.040 0.000 2.293 100 Y HA -0.164 4.383 4.550 -0.005 0.000 0.291 100 Y C 2.918 178.796 175.900 -0.037 0.000 1.137 100 Y CA 1.032 59.104 58.100 -0.047 0.000 1.202 100 Y CB -0.235 38.170 38.460 -0.091 0.000 0.990 100 Y HN 0.300 8.580 8.280 -0.000 0.000 0.537 101 T N -0.187 114.445 114.554 0.130 0.000 2.737 101 T HA -0.170 4.177 4.350 -0.005 0.000 0.265 101 T C 2.184 176.917 174.700 0.054 0.000 1.038 101 T CA 1.088 63.237 62.100 0.082 0.000 1.144 101 T CB -0.450 68.460 68.868 0.071 0.000 0.866 101 T HN 0.447 8.687 8.240 -0.000 0.000 0.434 102 A N 1.359 124.203 122.820 0.040 0.000 1.908 102 A HA -0.170 4.147 4.320 -0.005 0.000 0.218 102 A C 2.186 179.790 177.584 0.033 0.000 1.181 102 A CA 1.977 54.029 52.037 0.025 0.000 0.627 102 A CB -0.618 18.388 19.000 0.009 0.000 0.818 102 A HN 0.613 8.763 8.150 -0.000 0.000 0.445 103 E N 0.199 120.433 120.200 0.057 0.000 2.001 103 E HA 0.013 4.360 4.350 -0.005 0.000 0.195 103 E C 1.204 177.827 176.600 0.038 0.000 1.002 103 E CA 0.528 56.964 56.400 0.060 0.000 0.819 103 E CB -0.304 29.463 29.700 0.112 0.000 0.769 103 E HN 0.572 8.932 8.360 -0.000 0.000 0.454 104 A N 2.132 124.973 122.820 0.036 0.000 2.583 104 A HA 0.037 4.354 4.320 -0.005 0.000 0.231 104 A C -2.127 175.460 177.584 0.006 0.000 1.065 104 A CA -0.614 51.426 52.037 0.005 0.000 0.760 104 A CB -0.416 18.573 19.000 -0.018 0.000 1.001 104 A HN 0.262 8.412 8.150 -0.000 0.000 0.509 105 P HA 0.120 4.540 4.420 -0.000 0.000 0.271 105 P C -0.571 176.730 177.300 0.002 0.000 1.218 105 P CA -0.237 62.862 63.100 -0.001 0.000 0.780 105 P CB 0.474 32.171 31.700 -0.005 0.000 0.901 106 E N 2.190 122.392 120.200 0.003 0.000 2.465 106 E HA 0.021 4.368 4.350 -0.005 0.000 0.260 106 E C 0.262 176.863 176.600 0.001 0.000 0.980 106 E CA 0.190 56.593 56.400 0.005 0.000 0.927 106 E CB 0.008 29.708 29.700 -0.000 0.000 0.934 106 E HN 0.424 8.784 8.360 -0.000 0.000 0.459 107 L N 0.821 122.050 121.223 0.010 0.000 2.282 107 L HA 0.416 4.753 4.340 -0.005 0.000 0.288 107 L C 0.617 177.475 176.870 -0.021 0.000 1.033 107 L CA -0.679 54.165 54.840 0.007 0.000 0.807 107 L CB 1.005 43.090 42.059 0.044 0.000 1.209 107 L HN 0.297 8.527 8.230 -0.000 0.000 0.423 108 K N 2.232 122.605 120.400 -0.045 0.000 2.455 108 K HA 0.402 4.719 4.320 -0.005 0.000 0.206 108 K C -0.507 176.006 176.600 -0.144 0.000 1.027 108 K CA -0.333 55.902 56.287 -0.087 0.000 1.113 108 K CB 0.525 32.987 32.500 -0.064 0.000 0.850 108 K HN 0.667 8.917 8.250 -0.000 0.000 0.503 109 K N 0.649 120.973 120.400 -0.126 0.000 2.480 109 K HA 0.430 4.746 4.320 -0.005 0.000 0.258 109 K C -0.966 175.570 176.600 -0.108 0.000 0.990 109 K CA -0.847 55.344 56.287 -0.160 0.000 0.857 109 K CB 1.522 34.003 32.500 -0.031 0.000 1.384 109 K HN -0.128 8.122 8.250 -0.000 0.000 0.446 110 F N 1.478 121.490 119.950 0.104 0.000 2.399 110 F HA 0.255 4.780 4.527 -0.005 0.000 0.342 110 F C 0.739 176.624 175.800 0.142 0.000 1.106 110 F CA -0.885 57.175 58.000 0.101 0.000 1.196 110 F CB 0.676 39.702 39.000 0.044 0.000 1.163 110 F HN 0.040 8.340 8.300 -0.000 0.000 0.547 111 I N 3.792 124.603 120.570 0.402 0.000 2.498 111 I HA 0.355 4.522 4.170 -0.005 0.000 0.301 111 I C -0.170 176.061 176.117 0.190 0.000 0.984 111 I CA -0.657 60.808 61.300 0.276 0.000 1.204 111 I CB 1.529 39.715 38.000 0.309 0.000 1.362 111 I HN 0.429 8.639 8.210 -0.000 0.000 0.471 112 L N 5.655 126.929 121.223 0.084 0.000 2.334 112 L HA 0.430 4.767 4.340 -0.005 0.000 0.276 112 L C -2.292 174.462 176.870 -0.192 0.000 1.014 112 L CA -1.819 53.021 54.840 -0.001 0.000 0.815 112 L CB 1.824 43.913 42.059 0.050 0.000 1.268 112 L HN 0.289 8.519 8.230 -0.000 0.000 0.428 113 P HA 0.213 4.633 4.420 -0.000 0.000 0.260 113 P C 0.014 177.142 177.300 -0.287 0.000 1.207 113 P CA 0.317 63.068 63.100 -0.582 0.000 0.780 113 P CB 0.593 32.112 31.700 -0.302 0.000 0.789 114 G N 1.247 109.918 108.800 -0.214 0.000 2.368 114 G HA2 0.499 4.456 3.960 -0.005 0.000 0.269 114 G HA3 0.499 4.456 3.960 -0.005 0.000 0.269 114 G C -0.289 174.625 174.900 0.024 0.000 1.291 114 G CA 0.632 45.714 45.100 -0.030 0.000 0.903 114 G HN 0.791 9.081 8.290 -0.000 0.000 0.483 115 G N -0.947 107.856 108.800 0.006 0.000 2.715 115 G HA2 0.382 4.339 3.960 -0.005 0.000 0.221 115 G HA3 0.382 4.339 3.960 -0.005 0.000 0.221 115 G C 0.739 175.638 174.900 -0.001 0.000 1.204 115 G CA 0.934 46.036 45.100 0.004 0.000 1.063 115 G HN 2.514 10.804 8.290 -0.000 0.000 0.586 116 S N 0.694 116.388 115.700 -0.011 0.000 2.584 116 S HA 0.442 4.909 4.470 -0.005 0.000 0.270 116 S C 1.323 175.907 174.600 -0.026 0.000 1.346 116 S CA 0.885 59.072 58.200 -0.021 0.000 1.018 116 S CB 1.751 64.930 63.200 -0.036 0.000 0.899 116 S HN 1.013 9.323 8.310 -0.000 0.000 0.542 117 K N 0.371 120.755 120.400 -0.027 0.000 2.044 117 K HA -0.155 4.162 4.320 -0.005 0.000 0.210 117 K C 2.082 178.653 176.600 -0.048 0.000 1.049 117 K CA 2.082 58.353 56.287 -0.026 0.000 0.927 117 K CB -0.722 31.765 32.500 -0.022 0.000 0.713 117 K HN 0.801 9.051 8.250 -0.000 0.000 0.443 118 C N 0.062 119.308 119.300 -0.091 0.000 2.429 118 C HA -0.076 4.381 4.460 -0.005 0.000 0.277 118 C C 2.830 177.734 174.990 -0.145 0.000 1.262 118 C CA 0.799 59.728 59.018 -0.147 0.000 1.733 118 C CB -1.068 26.506 27.740 -0.277 0.000 2.010 118 C HN 0.645 8.875 8.230 -0.000 0.000 0.483 119 A N 0.462 123.206 122.820 -0.126 0.000 1.930 119 A HA -0.125 4.192 4.320 -0.005 0.000 0.217 119 A C 2.255 179.837 177.584 -0.003 0.000 1.175 119 A CA 2.149 54.119 52.037 -0.110 0.000 0.627 119 A CB -0.662 18.297 19.000 -0.068 0.000 0.815 119 A HN 0.559 8.709 8.150 -0.000 0.000 0.443 120 S N 0.010 115.729 115.700 0.032 0.000 2.355 120 S HA -0.080 4.387 4.470 -0.005 0.000 0.222 120 S C 1.808 176.431 174.600 0.039 0.000 1.031 120 S CA 1.405 59.649 58.200 0.073 0.000 0.993 120 S CB -0.455 62.763 63.200 0.029 0.000 0.859 120 S HN 0.516 8.826 8.310 -0.000 0.000 0.453 121 L N 0.950 122.169 121.223 -0.008 0.000 2.131 121 L HA -0.071 4.266 4.340 -0.005 0.000 0.210 121 L C 2.178 178.996 176.870 -0.087 0.000 1.092 121 L CA 0.941 55.771 54.840 -0.016 0.000 0.759 121 L CB -0.482 41.567 42.059 -0.017 0.000 0.903 121 L HN 0.286 8.516 8.230 -0.000 0.000 0.435 122 L N -1.416 119.731 121.223 -0.126 0.000 2.156 122 L HA -0.200 4.137 4.340 -0.005 0.000 0.208 122 L C 2.360 179.088 176.870 -0.237 0.000 1.095 122 L CA 0.995 55.701 54.840 -0.223 0.000 0.770 122 L CB -0.429 41.528 42.059 -0.172 0.000 0.914 122 L HN 0.292 8.522 8.230 -0.000 0.000 0.439 123 H N -0.767 118.245 119.070 -0.097 0.000 2.395 123 H HA -0.066 4.486 4.556 -0.006 0.000 0.299 123 H C 2.318 177.592 175.328 -0.090 0.000 1.070 123 H CA 1.211 57.236 56.048 -0.040 0.000 1.356 123 H CB 0.251 30.004 29.762 -0.015 0.000 1.401 123 H HN 0.191 8.471 8.280 -0.000 0.000 0.524 124 I N 0.222 120.788 120.570 -0.006 0.000 2.226 124 I HA -0.281 3.886 4.170 -0.005 0.000 0.245 124 I C 2.549 178.527 176.117 -0.231 0.000 1.100 124 I CA 1.013 62.241 61.300 -0.120 0.000 1.374 124 I CB -0.252 37.678 38.000 -0.117 0.000 1.057 124 I HN 0.332 8.542 8.210 -0.000 0.000 0.413 125 A N 0.584 123.212 122.820 -0.320 0.000 2.015 125 A HA -0.221 4.096 4.320 -0.005 0.000 0.219 125 A C 2.410 179.752 177.584 -0.404 0.000 1.163 125 A CA 1.468 53.193 52.037 -0.520 0.000 0.646 125 A CB -0.589 17.765 19.000 -1.075 0.000 0.806 125 A HN 0.388 8.538 8.150 -0.000 0.000 0.448 126 R N 0.064 120.435 120.500 -0.215 0.000 2.073 126 R HA -0.146 4.191 4.340 -0.005 0.000 0.234 126 R C 2.311 178.658 176.300 0.078 0.000 1.134 126 R CA 2.366 58.542 56.100 0.127 0.000 0.952 126 R CB -0.678 29.765 30.300 0.238 0.000 0.850 126 R HN 0.594 8.864 8.270 -0.000 0.000 0.433 127 T N -1.214 113.343 114.554 0.006 0.000 2.904 127 T HA -0.029 4.317 4.350 -0.005 0.000 0.267 127 T C 2.017 176.677 174.700 -0.067 0.000 1.059 127 T CA 1.179 63.263 62.100 -0.027 0.000 1.137 127 T CB -0.284 68.552 68.868 -0.052 0.000 0.879 127 T HN 0.260 8.500 8.240 -0.000 0.000 0.467 128 I N 1.506 122.001 120.570 -0.124 0.000 2.546 128 I HA -0.096 4.071 4.170 -0.005 0.000 0.255 128 I C 2.685 178.784 176.117 -0.030 0.000 1.163 128 I CA 1.026 62.249 61.300 -0.128 0.000 1.457 128 I CB -0.610 37.243 38.000 -0.245 0.000 1.092 128 I HN 0.301 8.511 8.210 -0.000 0.000 0.434 129 T N 0.579 115.151 114.554 0.030 0.000 2.737 129 T HA -0.107 4.239 4.350 -0.005 0.000 0.265 129 T C 2.017 176.751 174.700 0.057 0.000 1.038 129 T CA 1.092 63.257 62.100 0.108 0.000 1.144 129 T CB -0.176 68.843 68.868 0.251 0.000 0.866 129 T HN 0.307 8.547 8.240 -0.000 0.000 0.434 130 R N 0.701 121.221 120.500 0.033 0.000 2.120 130 R HA -0.025 4.312 4.340 -0.005 0.000 0.234 130 R C 2.637 178.924 176.300 -0.022 0.000 1.123 130 R CA 1.155 57.251 56.100 -0.007 0.000 0.975 130 R CB -0.226 30.054 30.300 -0.033 0.000 0.866 130 R HN 0.314 8.584 8.270 -0.000 0.000 0.446 131 R N 1.006 121.490 120.500 -0.025 0.000 2.066 131 R HA -0.075 4.262 4.340 -0.005 0.000 0.232 131 R C 2.200 178.493 176.300 -0.012 0.000 1.131 131 R CA 1.497 57.579 56.100 -0.030 0.000 0.955 131 R CB -0.303 29.970 30.300 -0.045 0.000 0.851 131 R HN 0.175 8.445 8.270 -0.000 0.000 0.432 132 A N 0.950 123.772 122.820 0.003 0.000 1.940 132 A HA -0.250 4.067 4.320 -0.005 0.000 0.219 132 A C 2.087 179.681 177.584 0.017 0.000 1.176 132 A CA 1.820 53.868 52.037 0.017 0.000 0.631 132 A CB -0.708 18.316 19.000 0.039 0.000 0.814 132 A HN 0.675 8.825 8.150 -0.000 0.000 0.446 133 E N -0.412 119.796 120.200 0.014 0.000 2.110 133 E HA -0.209 4.138 4.350 -0.005 0.000 0.193 133 E C 2.233 178.828 176.600 -0.007 0.000 0.988 133 E CA 0.998 57.401 56.400 0.005 0.000 0.804 133 E CB -0.126 29.573 29.700 -0.003 0.000 0.745 133 E HN 0.603 8.963 8.360 -0.000 0.000 0.458 134 R N -0.164 120.327 120.500 -0.016 0.000 2.081 134 R HA -0.079 4.258 4.340 -0.005 0.000 0.235 134 R C 2.441 178.734 176.300 -0.010 0.000 1.131 134 R CA 1.320 57.407 56.100 -0.021 0.000 0.960 134 R CB -0.076 30.207 30.300 -0.029 0.000 0.856 134 R HN -0.018 8.252 8.270 -0.000 0.000 0.436 135 R N 0.060 120.558 120.500 -0.003 0.000 2.096 135 R HA -0.057 4.280 4.340 -0.005 0.000 0.235 135 R C 2.058 178.364 176.300 0.010 0.000 1.127 135 R CA 0.904 57.007 56.100 0.005 0.000 0.968 135 R CB -0.658 29.649 30.300 0.011 0.000 0.861 135 R HN 0.090 8.360 8.270 -0.000 0.000 0.440 136 V N -0.332 119.587 119.914 0.010 0.000 2.548 136 V HA -0.136 3.981 4.120 -0.005 0.000 0.249 136 V C 2.196 178.292 176.094 0.004 0.000 1.055 136 V CA 1.209 63.515 62.300 0.010 0.000 1.065 136 V CB -0.324 31.505 31.823 0.010 0.000 0.681 136 V HN 0.032 8.222 8.190 -0.000 0.000 0.462 137 V N 0.575 120.487 119.914 -0.002 0.000 2.490 137 V HA -0.226 3.890 4.120 -0.005 0.000 0.250 137 V C 2.654 178.747 176.094 -0.003 0.000 1.061 137 V CA 1.928 64.225 62.300 -0.006 0.000 1.064 137 V CB -0.972 30.843 31.823 -0.013 0.000 0.670 137 V HN 0.559 8.749 8.190 -0.000 0.000 0.461 138 A N -0.543 122.277 122.820 -0.001 0.000 1.968 138 A HA 0.033 4.350 4.320 -0.005 0.000 0.217 138 A C 1.339 178.927 177.584 0.007 0.000 1.169 138 A CA 0.765 52.803 52.037 0.001 0.000 0.638 138 A CB -0.267 18.733 19.000 0.001 0.000 0.812 138 A HN 0.418 8.568 8.150 -0.000 0.000 0.446 142 S N 0.996 116.702 115.700 0.010 0.000 2.517 142 S HA 0.088 4.555 4.470 -0.005 0.000 0.214 142 S C 0.201 174.809 174.600 0.014 0.000 0.991 142 S CA 0.055 58.262 58.200 0.011 0.000 0.906 142 S CB 0.021 63.227 63.200 0.010 0.000 0.789 142 S HN 0.346 8.655 8.310 -0.000 0.000 0.513 143 E N -0.306 119.905 120.200 0.018 0.000 2.422 143 E HA 0.342 4.689 4.350 -0.005 0.000 0.280 143 E C -1.849 174.770 176.600 0.031 0.000 1.091 143 E CA -1.119 55.296 56.400 0.024 0.000 0.849 143 E CB 0.252 29.968 29.700 0.026 0.000 1.353 143 E HN 0.180 8.540 8.360 -0.000 0.000 0.449 144 E N 1.108 121.333 120.200 0.041 0.000 2.338 144 E HA 0.404 4.751 4.350 -0.005 0.000 0.272 144 E C -0.019 176.624 176.600 0.072 0.000 1.029 144 E CA -0.125 56.307 56.400 0.055 0.000 0.872 144 E CB 0.983 30.721 29.700 0.064 0.000 1.015 144 E HN 0.418 8.778 8.360 -0.000 0.000 0.417 145 I N -1.792 118.816 120.570 0.063 0.000 3.457 145 I HA 0.335 4.502 4.170 -0.005 0.000 0.307 145 I C -0.327 175.803 176.117 0.021 0.000 1.138 145 I CA -1.074 60.256 61.300 0.050 0.000 0.974 145 I CB 1.941 39.949 38.000 0.013 0.000 1.324 145 I HN 0.471 8.681 8.210 -0.000 0.000 0.485 146 H N 2.752 121.638 119.070 -0.306 0.000 3.118 146 H HA 0.127 4.679 4.556 -0.005 0.000 0.266 146 H C 0.531 175.715 175.328 -0.240 0.000 1.465 146 H CA -0.448 55.289 56.048 -0.518 0.000 1.460 146 H CB 0.776 29.855 29.762 -1.139 0.000 1.661 146 H HN 0.686 8.966 8.280 -0.000 0.000 0.516 147 E N 2.348 122.499 120.200 -0.082 0.000 2.301 147 E HA -0.205 4.142 4.350 -0.005 0.000 0.202 147 E C 1.202 177.684 176.600 -0.197 0.000 1.017 147 E CA 1.302 57.641 56.400 -0.101 0.000 0.831 147 E CB -0.454 29.231 29.700 -0.024 0.000 0.742 147 E HN 0.562 8.922 8.360 -0.000 0.000 0.491 148 T N 1.488 115.778 114.554 -0.440 0.000 2.746 148 T HA -0.089 4.258 4.350 -0.005 0.000 0.267 148 T C 2.166 176.692 174.700 -0.290 0.000 1.039 148 T CA 1.557 63.405 62.100 -0.419 0.000 1.142 148 T CB -0.325 68.119 68.868 -0.708 0.000 0.866 148 T HN 0.085 8.325 8.240 -0.000 0.000 0.444 149 V N 2.290 121.973 119.914 -0.384 0.000 2.252 149 V HA -0.169 3.947 4.120 -0.005 0.000 0.249 149 V C 2.483 178.567 176.094 -0.018 0.000 1.056 149 V CA 1.450 63.656 62.300 -0.157 0.000 1.022 149 V CB -0.869 30.866 31.823 -0.147 0.000 0.641 149 V HN 0.407 8.597 8.190 -0.000 0.000 0.445 150 L N 0.149 121.342 121.223 -0.050 0.000 1.989 150 L HA -0.217 4.119 4.340 -0.005 0.000 0.211 150 L C 2.731 179.604 176.870 0.005 0.000 1.071 150 L CA 2.202 57.035 54.840 -0.013 0.000 0.749 150 L CB -0.780 41.264 42.059 -0.024 0.000 0.890 150 L HN 0.310 8.540 8.230 -0.000 0.000 0.431 151 R N -1.739 118.759 120.500 -0.004 0.000 2.120 151 R HA -0.231 4.106 4.340 -0.005 0.000 0.234 151 R C 2.165 178.483 176.300 0.031 0.000 1.123 151 R CA 1.673 57.776 56.100 0.006 0.000 0.975 151 R CB -0.456 29.843 30.300 -0.001 0.000 0.866 151 R HN 0.409 8.679 8.270 -0.000 0.000 0.446 152 Y N 1.308 121.568 120.300 -0.065 0.000 2.145 152 Y HA -0.194 4.353 4.550 -0.005 0.000 0.286 152 Y C 1.887 177.772 175.900 -0.026 0.000 1.145 152 Y CA 1.539 59.609 58.100 -0.051 0.000 1.148 152 Y CB -0.218 38.203 38.460 -0.065 0.000 0.981 152 Y HN -0.046 8.234 8.280 -0.000 0.000 0.507 153 L N 0.441 121.708 121.223 0.074 0.000 2.083 153 L HA -0.254 4.083 4.340 -0.005 0.000 0.209 153 L C 2.544 179.393 176.870 -0.035 0.000 1.083 153 L CA 1.578 56.428 54.840 0.017 0.000 0.752 153 L CB -0.770 41.334 42.059 0.075 0.000 0.899 153 L HN 0.412 8.642 8.230 -0.000 0.000 0.433 154 N N 0.650 119.333 118.700 -0.028 0.000 2.120 154 N HA -0.214 4.522 4.740 -0.005 0.000 0.188 154 N C 2.008 177.496 175.510 -0.036 0.000 1.024 154 N CA 1.435 54.471 53.050 -0.025 0.000 0.852 154 N CB 0.144 38.621 38.487 -0.017 0.000 1.003 154 N HN 0.149 8.529 8.380 -0.000 0.000 0.424 155 R N 0.608 121.057 120.500 -0.084 0.000 2.090 155 R HA 0.051 4.388 4.340 -0.005 0.000 0.228 155 R C 2.035 178.260 176.300 -0.126 0.000 1.110 155 R CA 0.227 56.270 56.100 -0.094 0.000 0.973 155 R CB -0.990 29.232 30.300 -0.131 0.000 0.869 155 R HN 0.236 8.506 8.270 -0.000 0.000 0.440 156 L N 0.677 121.748 121.223 -0.253 0.000 2.042 156 L HA -0.205 4.132 4.340 -0.005 0.000 0.210 156 L C 1.960 178.813 176.870 -0.029 0.000 1.076 156 L CA 2.306 56.976 54.840 -0.283 0.000 0.749 156 L CB -0.971 40.880 42.059 -0.347 0.000 0.893 156 L HN 0.338 8.568 8.230 -0.000 0.000 0.432 157 S N -1.768 113.996 115.700 0.107 0.000 2.356 157 S HA -0.205 4.262 4.470 -0.005 0.000 0.223 157 S C 1.864 176.610 174.600 0.243 0.000 1.032 157 S CA 1.178 59.530 58.200 0.254 0.000 1.005 157 S CB -0.846 62.452 63.200 0.163 0.000 0.867 157 S HN 0.491 8.801 8.310 -0.000 0.000 0.449 158 D N 0.362 120.854 120.400 0.153 0.000 2.218 158 D HA -0.065 4.571 4.640 -0.005 0.000 0.204 158 D C 1.554 177.965 176.300 0.185 0.000 0.976 158 D CA 1.004 55.100 54.000 0.160 0.000 0.853 158 D CB -0.438 40.416 40.800 0.091 0.000 0.939 158 D HN 0.660 9.030 8.370 -0.000 0.000 0.481 159 Y N 0.121 120.410 120.300 -0.020 0.000 2.181 159 Y HA -0.221 4.327 4.550 -0.004 0.000 0.288 159 Y C 1.839 177.730 175.900 -0.016 0.000 1.146 159 Y CA 1.411 59.464 58.100 -0.078 0.000 1.164 159 Y CB -0.511 37.778 38.460 -0.284 0.000 0.982 159 Y HN -0.167 8.113 8.280 -0.000 0.000 0.515 160 F N -0.715 119.238 119.950 0.005 0.000 2.216 160 F HA -0.139 4.384 4.527 -0.006 0.000 0.300 160 F C 2.200 177.888 175.800 -0.188 0.000 1.085 160 F CA 1.249 59.171 58.000 -0.130 0.000 1.326 160 F CB -1.266 37.754 39.000 0.033 0.000 1.027 160 F HN 0.205 8.505 8.300 -0.000 0.000 0.497 161 F N 0.635 120.579 119.950 -0.010 0.000 2.084 161 F HA -0.106 4.418 4.527 -0.005 0.000 0.296 161 F C 2.401 178.119 175.800 -0.136 0.000 1.111 161 F CA 1.451 59.407 58.000 -0.074 0.000 1.224 161 F CB -0.817 38.217 39.000 0.056 0.000 0.991 161 F HN -0.092 8.208 8.300 -0.000 0.000 0.471 162 A N 0.440 123.308 122.820 0.080 0.000 1.873 162 A HA -0.131 4.186 4.320 -0.005 0.000 0.218 162 A C 2.497 179.908 177.584 -0.289 0.000 1.193 162 A CA 2.013 54.028 52.037 -0.038 0.000 0.629 162 A CB -1.881 17.175 19.000 0.094 0.000 0.826 162 A HN 0.548 8.698 8.150 -0.000 0.000 0.447 163 G N -0.604 107.915 108.800 -0.468 0.000 2.459 163 G HA2 -0.056 3.901 3.960 -0.005 0.000 0.217 163 G HA3 -0.056 3.901 3.960 -0.005 0.000 0.217 163 G C 1.797 176.403 174.900 -0.489 0.000 1.183 163 G CA 1.772 46.463 45.100 -0.682 0.000 0.776 163 G HN 0.923 9.213 8.290 -0.000 0.000 0.552 164 A N 0.472 123.034 122.820 -0.429 0.000 1.940 164 A HA -0.055 4.262 4.320 -0.005 0.000 0.219 164 A C 2.461 179.834 177.584 -0.351 0.000 1.176 164 A CA 1.669 53.450 52.037 -0.427 0.000 0.631 164 A CB -0.367 18.200 19.000 -0.722 0.000 0.814 164 A HN 0.337 8.487 8.150 -0.000 0.000 0.446 165 R N -0.901 119.363 120.500 -0.394 0.000 2.092 165 R HA -0.052 4.284 4.340 -0.005 0.000 0.231 165 R C 2.081 178.264 176.300 -0.196 0.000 1.119 165 R CA 1.363 57.290 56.100 -0.288 0.000 0.970 165 R CB -0.632 29.468 30.300 -0.335 0.000 0.864 165 R HN 0.420 8.690 8.270 -0.000 0.000 0.440 166 V N 0.684 120.453 119.914 -0.240 0.000 2.358 166 V HA -0.188 3.928 4.120 -0.005 0.000 0.246 166 V C 2.404 178.438 176.094 -0.100 0.000 1.047 166 V CA 1.399 63.591 62.300 -0.180 0.000 1.035 166 V CB -0.171 31.449 31.823 -0.338 0.000 0.658 166 V HN 0.083 8.273 8.190 -0.000 0.000 0.452 167 V N 0.570 120.385 119.914 -0.164 0.000 2.392 167 V HA -0.246 3.871 4.120 -0.005 0.000 0.249 167 V C 2.297 178.370 176.094 -0.035 0.000 1.059 167 V CA 2.043 64.281 62.300 -0.103 0.000 1.051 167 V CB -0.800 30.835 31.823 -0.313 0.000 0.658 167 V HN 0.572 8.762 8.190 -0.000 0.000 0.455 168 N N 0.380 119.038 118.700 -0.070 0.000 2.109 168 N HA -0.073 4.663 4.740 -0.005 0.000 0.188 168 N C 1.996 177.508 175.510 0.003 0.000 1.034 168 N CA 1.646 54.677 53.050 -0.031 0.000 0.846 168 N CB -0.483 37.978 38.487 -0.043 0.000 1.010 168 N HN 0.449 8.829 8.380 -0.000 0.000 0.425 169 A N 1.437 124.251 122.820 -0.010 0.000 1.873 169 A HA -0.160 4.157 4.320 -0.005 0.000 0.218 169 A C 2.256 179.857 177.584 0.028 0.000 1.193 169 A CA 1.609 53.648 52.037 0.002 0.000 0.629 169 A CB -0.632 18.362 19.000 -0.009 0.000 0.826 169 A HN 0.228 8.378 8.150 -0.000 0.000 0.447 170 R N -0.257 120.280 120.500 0.061 0.000 2.241 170 R HA -0.008 4.329 4.340 -0.005 0.000 0.224 170 R C 1.681 178.042 176.300 0.100 0.000 1.101 170 R CA 1.230 57.373 56.100 0.072 0.000 0.995 170 R CB -0.120 30.246 30.300 0.110 0.000 0.870 170 R HN 0.499 8.768 8.270 -0.000 0.000 0.463 171 S N -1.299 114.479 115.700 0.129 0.000 2.556 171 S HA 0.175 4.642 4.470 -0.005 0.000 0.216 171 S C 1.088 175.720 174.600 0.055 0.000 0.970 171 S CA 0.476 58.747 58.200 0.118 0.000 0.912 171 S CB 1.215 64.481 63.200 0.111 0.000 0.790 171 S HN 0.606 8.916 8.310 -0.000 0.000 0.504 172 G N 1.662 110.483 108.800 0.035 0.000 2.162 172 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.260 172 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.260 172 G C 0.038 174.945 174.900 0.013 0.000 0.976 172 G CA -0.026 45.085 45.100 0.018 0.000 0.655 172 G HN 0.522 8.812 8.290 -0.000 0.000 0.533 173 I N 1.929 122.507 120.570 0.013 0.000 2.312 173 I HA 0.496 4.663 4.170 -0.005 0.000 0.290 173 I C 1.378 177.494 176.117 -0.002 0.000 1.008 173 I CA -0.415 60.888 61.300 0.005 0.000 1.226 173 I CB 1.313 39.316 38.000 0.005 0.000 1.371 173 I HN 0.143 8.353 8.210 -0.000 0.000 0.468 174 G N 4.975 113.773 108.800 -0.003 0.000 2.664 174 G HA2 0.043 4.000 3.960 -0.005 0.000 0.242 174 G HA3 0.043 4.000 3.960 -0.005 0.000 0.242 174 G C -0.203 174.692 174.900 -0.008 0.000 1.225 174 G CA -0.443 44.653 45.100 -0.006 0.000 0.849 174 G HN 0.549 8.839 8.290 -0.000 0.000 0.581 175 D N -0.934 119.460 120.400 -0.011 0.000 2.344 175 D HA 0.199 4.835 4.640 -0.005 0.000 0.244 175 D C 0.403 176.707 176.300 0.006 0.000 1.134 175 D CA -0.047 53.949 54.000 -0.008 0.000 0.930 175 D CB 1.706 42.495 40.800 -0.019 0.000 1.175 175 D HN 0.011 8.381 8.370 -0.000 0.000 0.437 176 V N 1.835 121.754 119.914 0.008 0.000 2.530 176 V HA 0.118 4.235 4.120 -0.005 0.000 0.282 176 V C 0.495 176.617 176.094 0.047 0.000 1.048 176 V CA -0.037 62.272 62.300 0.015 0.000 0.997 176 V CB 0.744 32.566 31.823 -0.001 0.000 0.987 176 V HN 0.383 8.573 8.190 -0.000 0.000 0.477 177 E N 2.451 122.687 120.200 0.060 0.000 2.244 177 E HA 0.388 4.735 4.350 -0.005 0.000 0.266 177 E C -1.406 175.282 176.600 0.145 0.000 0.914 177 E CA -0.840 55.626 56.400 0.110 0.000 0.794 177 E CB 2.344 32.089 29.700 0.075 0.000 1.210 177 E HN 0.669 9.029 8.360 -0.000 0.000 0.414 178 Y N 1.866 122.221 120.300 0.092 0.000 2.404 178 Y HA 0.169 4.717 4.550 -0.002 0.000 0.344 178 Y C -0.642 175.308 175.900 0.083 0.000 0.995 178 Y CA -0.024 58.133 58.100 0.095 0.000 1.201 178 Y CB 0.585 39.135 38.460 0.149 0.000 1.151 178 Y HN 0.410 8.690 8.280 -0.000 0.000 0.517 179 E N 7.940 127.912 120.200 -0.380 0.000 2.267 179 E HA 0.404 4.751 4.350 -0.005 0.000 0.248 179 E C -0.917 175.434 176.600 -0.414 0.000 0.899 179 E CA -0.726 55.505 56.400 -0.282 0.000 0.764 179 E CB 1.780 31.402 29.700 -0.130 0.000 1.227 179 E HN 0.710 9.070 8.360 -0.000 0.000 0.421 180 R N 0.000 120.271 120.500 -0.382 0.000 2.786 180 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 180 R CA 0.000 55.950 56.100 -0.249 0.000 0.921 180 R CB 0.000 30.071 30.300 -0.381 0.000 0.687 180 R HN 0.000 8.270 8.270 -0.000 0.000 0.535