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 1m6s_1_D DATA FIRST_RESID 0 DATA SEQUENCE MMIDLRSDTV TKPTEEMRKA MAQAEVGDDV YGEDPTINEL ERLAAETFGK DATA SEQUENCE EAALFVPSGT MGNQVSIMAH TQRGDEVILE ADSHIFWYEV GAMAVLSGVM DATA SEQUENCE PHPVPGKNGA MDPDDVRKAI RPRNIHFPRT SLIAIENTHN RSGGRVVPLE DATA SEQUENCE NIKEICTIAK EHGINVHIDG ARIFNASIAS GVPVKEYAGY ADSVMFCLSX DATA SEQUENCE GLCAPVGSVV VGDRDFIERA RKARKMLGGG MRQAGVLAAA GIIALTKMVD DATA SEQUENCE RLKEDHENAR FLALKLKEIG YSVNPEDVKT NMVILRTDNL KVNAHGFIEA DATA SEQUENCE LRNSGVLANA VSDTEIRLVT HKDVSRNDIE EALNIFEKLF RKFS 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.303 176.300 0.004 0.000 1.140 0 M CA 0.000 55.303 55.300 0.006 0.000 0.988 0 M CB 0.000 32.606 32.600 0.011 0.000 1.302 1 M N 2.186 121.788 119.600 0.005 0.000 2.247 1 M HA 0.435 4.915 4.480 -0.000 0.000 0.326 1 M C -0.632 175.675 176.300 0.011 0.000 1.134 1 M CA -0.111 55.190 55.300 0.000 0.000 1.136 1 M CB 0.194 32.792 32.600 -0.004 0.000 1.454 1 M HN 0.576 nan 8.290 nan 0.000 0.467 2 I N 1.789 122.362 120.570 0.004 0.000 2.291 2 I HA 0.062 4.231 4.170 -0.000 0.000 0.292 2 I C 0.059 176.195 176.117 0.032 0.000 1.064 2 I CA -0.211 61.098 61.300 0.016 0.000 1.269 2 I CB 0.273 38.277 38.000 0.007 0.000 1.418 2 I HN 0.477 nan 8.210 nan 0.000 0.485 3 D N 7.778 128.222 120.400 0.073 0.000 2.411 3 D HA 0.257 4.897 4.640 -0.000 0.000 0.225 3 D C 0.285 176.695 176.300 0.185 0.000 1.156 3 D CA -0.048 54.020 54.000 0.114 0.000 0.874 3 D CB 1.010 41.888 40.800 0.131 0.000 1.034 3 D HN 0.448 nan 8.370 nan 0.000 0.502 4 L N 3.633 124.928 121.223 0.120 0.000 2.910 4 L HA 0.284 4.624 4.340 -0.000 0.000 0.252 4 L C 2.092 179.026 176.870 0.107 0.000 1.195 4 L CA -0.260 54.656 54.840 0.128 0.000 1.003 4 L CB 0.338 42.457 42.059 0.100 0.000 1.328 4 L HN 0.134 nan 8.230 nan 0.000 0.540 5 R N -0.275 120.277 120.500 0.087 0.000 2.075 5 R HA 0.035 4.375 4.340 -0.000 0.000 0.232 5 R C 0.812 177.131 176.300 0.033 0.000 1.126 5 R CA 0.888 57.016 56.100 0.046 0.000 0.963 5 R CB 0.108 30.423 30.300 0.024 0.000 0.858 5 R HN 0.225 nan 8.270 nan 0.000 0.435 6 S N -1.118 114.603 115.700 0.036 0.000 2.615 6 S HA 0.042 4.512 4.470 -0.000 0.000 0.268 6 S C -1.346 173.227 174.600 -0.045 0.000 1.146 6 S CA -0.738 57.463 58.200 0.002 0.000 0.818 6 S CB 1.295 64.470 63.200 -0.041 0.000 1.111 6 S HN 0.249 nan 8.310 nan 0.000 0.465 7 D N 0.706 121.085 120.400 -0.034 0.000 2.340 7 D HA 0.052 4.692 4.640 -0.000 0.000 0.220 7 D C 1.633 177.834 176.300 -0.165 0.000 1.039 7 D CA 0.950 54.891 54.000 -0.097 0.000 0.866 7 D CB -0.612 40.223 40.800 0.060 0.000 0.913 7 D HN 0.540 nan 8.370 nan 0.000 0.523 8 T N -1.644 112.830 114.554 -0.132 0.000 3.035 8 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 8 T C 1.851 176.471 174.700 -0.133 0.000 1.109 8 T CA 0.828 62.866 62.100 -0.102 0.000 1.119 8 T CB -0.637 68.189 68.868 -0.070 0.000 0.900 8 T HN 0.181 nan 8.240 nan 0.000 0.503 9 V N 0.973 120.755 119.914 -0.221 0.000 3.573 9 V HA 0.167 4.286 4.120 -0.000 0.000 0.270 9 V C 1.052 177.022 176.094 -0.206 0.000 1.221 9 V CA 0.079 62.261 62.300 -0.198 0.000 1.163 9 V CB -2.125 29.587 31.823 -0.185 0.000 0.847 9 V HN 0.623 nan 8.190 nan 0.000 0.468 10 T N 0.308 114.717 114.554 -0.240 0.000 2.934 10 T HA 0.212 4.562 4.350 -0.000 0.000 0.306 10 T C -0.056 174.621 174.700 -0.039 0.000 1.042 10 T CA -0.135 61.898 62.100 -0.110 0.000 1.145 10 T CB 0.482 69.322 68.868 -0.048 0.000 0.982 10 T HN 0.620 nan 8.240 nan 0.000 0.544 11 K N 3.308 123.706 120.400 -0.002 0.000 2.123 11 K HA 0.439 4.758 4.320 -0.000 0.000 0.248 11 K C -2.636 173.971 176.600 0.012 0.000 0.969 11 K CA -2.319 53.970 56.287 0.005 0.000 0.882 11 K CB 0.983 33.490 32.500 0.011 0.000 1.080 11 K HN 0.392 nan 8.250 nan 0.000 0.441 12 P HA -0.047 nan 4.420 nan 0.000 0.268 12 P C -0.288 177.019 177.300 0.010 0.000 1.205 12 P CA -0.118 62.988 63.100 0.011 0.000 0.771 12 P CB 0.335 32.040 31.700 0.009 0.000 0.858 13 T N -1.730 112.829 114.554 0.009 0.000 2.788 13 T HA 0.351 4.701 4.350 -0.000 0.000 0.287 13 T C 1.616 176.318 174.700 0.004 0.000 1.007 13 T CA 0.118 62.222 62.100 0.007 0.000 1.005 13 T CB 0.113 68.983 68.868 0.004 0.000 1.012 13 T HN 0.388 nan 8.240 nan 0.000 0.530 14 E N 0.001 120.202 120.200 0.002 0.000 2.085 14 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 14 E C 1.918 178.517 176.600 -0.002 0.000 0.994 14 E CA 2.008 58.408 56.400 0.000 0.000 0.801 14 E CB -1.102 28.598 29.700 -0.000 0.000 0.743 14 E HN 0.967 nan 8.360 nan 0.000 0.453 15 E N -0.754 119.445 120.200 -0.003 0.000 2.077 15 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 15 E C 2.305 178.902 176.600 -0.005 0.000 0.989 15 E CA 1.378 57.775 56.400 -0.005 0.000 0.800 15 E CB -0.201 29.495 29.700 -0.006 0.000 0.746 15 E HN 0.613 nan 8.360 nan 0.000 0.452 16 M N -0.116 119.482 119.600 -0.003 0.000 2.086 16 M HA -0.141 4.338 4.480 -0.000 0.000 0.261 16 M C 2.471 178.769 176.300 -0.003 0.000 1.067 16 M CA 1.487 56.785 55.300 -0.003 0.000 1.116 16 M CB -0.206 32.395 32.600 0.002 0.000 1.348 16 M HN 0.030 nan 8.290 nan 0.000 0.407 17 R N 0.656 121.155 120.500 -0.001 0.000 2.103 17 R HA -0.177 4.163 4.340 -0.000 0.000 0.242 17 R C 2.629 178.927 176.300 -0.003 0.000 1.142 17 R CA 2.191 58.290 56.100 -0.001 0.000 0.960 17 R CB -0.680 29.621 30.300 0.001 0.000 0.858 17 R HN 0.400 nan 8.270 nan 0.000 0.439 18 K N 0.573 120.971 120.400 -0.004 0.000 2.097 18 K HA 0.055 4.375 4.320 -0.000 0.000 0.205 18 K C 2.064 178.659 176.600 -0.008 0.000 1.050 18 K CA 1.389 57.673 56.287 -0.006 0.000 0.938 18 K CB -0.807 31.690 32.500 -0.005 0.000 0.718 18 K HN 0.358 nan 8.250 nan 0.000 0.442 19 A N 0.633 123.447 122.820 -0.010 0.000 1.969 19 A HA 0.010 4.330 4.320 -0.000 0.000 0.218 19 A C 2.509 180.083 177.584 -0.017 0.000 1.169 19 A CA 1.734 53.763 52.037 -0.014 0.000 0.635 19 A CB -0.343 18.648 19.000 -0.015 0.000 0.810 19 A HN 0.547 nan 8.150 nan 0.000 0.445 20 M N -0.686 118.905 119.600 -0.014 0.000 2.123 20 M HA -0.087 4.393 4.480 -0.000 0.000 0.263 20 M C 2.574 178.867 176.300 -0.013 0.000 1.069 20 M CA 1.410 56.701 55.300 -0.015 0.000 1.133 20 M CB -0.422 32.173 32.600 -0.008 0.000 1.356 20 M HN 0.446 nan 8.290 nan 0.000 0.415 21 A N 0.179 122.994 122.820 -0.009 0.000 1.933 21 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 21 A C 2.122 179.700 177.584 -0.009 0.000 1.175 21 A CA 2.148 54.181 52.037 -0.007 0.000 0.628 21 A CB -1.087 17.910 19.000 -0.005 0.000 0.814 21 A HN 0.610 nan 8.150 nan 0.000 0.444 22 Q N -0.933 118.860 119.800 -0.011 0.000 2.204 22 Q HA 0.702 5.042 4.340 -0.000 0.000 0.209 22 Q C 0.692 176.682 176.000 -0.016 0.000 0.861 22 Q CA 0.517 56.313 55.803 -0.012 0.000 0.971 22 Q CB -1.129 27.602 28.738 -0.011 0.000 1.095 22 Q HN 1.127 nan 8.270 nan 0.000 0.486 23 A N 0.771 123.580 122.820 -0.019 0.000 2.511 23 A HA 0.528 4.848 4.320 -0.000 0.000 0.242 23 A C 0.575 178.144 177.584 -0.024 0.000 1.069 23 A CA 0.462 52.484 52.037 -0.025 0.000 0.763 23 A CB -0.296 18.684 19.000 -0.034 0.000 1.001 23 A HN 0.907 nan 8.150 nan 0.000 0.498 24 E N 1.245 121.430 120.200 -0.025 0.000 2.194 24 E HA 0.495 4.844 4.350 -0.000 0.000 0.284 24 E C -0.059 176.525 176.600 -0.027 0.000 1.035 24 E CA -0.078 56.308 56.400 -0.023 0.000 0.836 24 E CB 0.458 30.145 29.700 -0.021 0.000 1.070 24 E HN 1.961 nan 8.360 nan 0.000 0.401 25 V N -0.611 119.289 119.914 -0.024 0.000 3.158 25 V HA 1.057 5.177 4.120 -0.000 0.000 0.315 25 V C 0.500 176.582 176.094 -0.020 0.000 1.148 25 V CA 0.023 62.309 62.300 -0.024 0.000 1.042 25 V CB 1.854 33.664 31.823 -0.020 0.000 1.101 25 V HN 1.300 nan 8.190 nan 0.000 0.448 26 G N -0.382 108.409 108.800 -0.014 0.000 2.550 26 G HA2 0.419 4.379 3.960 -0.000 0.000 0.293 26 G HA3 0.419 4.379 3.960 -0.000 0.000 0.293 26 G C -2.053 172.854 174.900 0.011 0.000 1.402 26 G CA -0.406 44.687 45.100 -0.013 0.000 0.784 26 G HN 0.845 nan 8.290 nan 0.000 0.482 27 D N -0.128 120.285 120.400 0.022 0.000 2.352 27 D HA 0.183 4.823 4.640 -0.000 0.000 0.245 27 D C 0.768 177.155 176.300 0.144 0.000 1.224 27 D CA -0.252 53.806 54.000 0.097 0.000 0.879 27 D CB 1.666 42.557 40.800 0.152 0.000 1.057 27 D HN 0.360 nan 8.370 nan 0.000 0.491 28 D N 2.599 123.060 120.400 0.102 0.000 2.263 28 D HA -0.154 4.486 4.640 -0.000 0.000 0.208 28 D C 1.771 178.125 176.300 0.091 0.000 0.971 28 D CA 0.728 54.781 54.000 0.088 0.000 0.867 28 D CB 0.448 41.292 40.800 0.073 0.000 0.929 28 D HN 0.228 nan 8.370 nan 0.000 0.492 29 V N -0.104 119.870 119.914 0.101 0.000 2.490 29 V HA -0.227 3.893 4.120 -0.000 0.000 0.250 29 V C 1.332 177.397 176.094 -0.048 0.000 1.061 29 V CA 1.367 63.671 62.300 0.007 0.000 1.064 29 V CB -0.688 31.113 31.823 -0.038 0.000 0.670 29 V HN 0.334 nan 8.190 nan 0.000 0.461 30 Y N 0.155 120.457 120.300 0.003 0.000 2.466 30 Y HA 0.414 4.964 4.550 -0.000 0.000 0.272 30 Y C 1.898 177.799 175.900 0.002 0.000 1.169 30 Y CA 0.332 58.433 58.100 0.001 0.000 1.285 30 Y CB -0.108 38.353 38.460 0.001 0.000 1.078 30 Y HN 0.309 nan 8.280 nan 0.000 0.523 31 G N 0.859 109.740 108.800 0.136 0.000 2.198 31 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 31 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 31 G C 0.580 175.527 174.900 0.079 0.000 1.025 31 G CA 0.512 45.662 45.100 0.083 0.000 0.769 31 G HN 0.539 nan 8.290 nan 0.000 0.507 32 E N -0.362 119.892 120.200 0.091 0.000 2.501 32 E HA 0.071 4.421 4.350 -0.000 0.000 0.201 32 E C 0.175 176.787 176.600 0.020 0.000 1.016 32 E CA -0.345 56.084 56.400 0.047 0.000 0.920 32 E CB 0.556 30.272 29.700 0.027 0.000 1.023 32 E HN 0.471 nan 8.360 nan 0.000 0.474 33 D N 1.527 121.940 120.400 0.021 0.000 2.339 33 D HA 0.046 4.686 4.640 -0.000 0.000 0.241 33 D C -1.818 174.475 176.300 -0.011 0.000 1.183 33 D CA -2.181 51.817 54.000 -0.002 0.000 0.859 33 D CB 1.544 42.339 40.800 -0.009 0.000 1.067 33 D HN -0.100 nan 8.370 nan 0.000 0.484 34 P HA -0.074 nan 4.420 nan 0.000 0.218 34 P C 1.211 178.496 177.300 -0.026 0.000 1.149 34 P CA 0.968 64.059 63.100 -0.015 0.000 0.817 34 P CB 0.305 31.997 31.700 -0.014 0.000 0.785 35 T N -0.279 114.249 114.554 -0.043 0.000 2.812 35 T HA -0.026 4.323 4.350 -0.000 0.000 0.264 35 T C 1.759 176.402 174.700 -0.094 0.000 1.042 35 T CA 0.726 62.788 62.100 -0.064 0.000 1.140 35 T CB -0.593 68.229 68.868 -0.076 0.000 0.870 35 T HN -0.025 nan 8.240 nan 0.000 0.445 36 I N 2.330 122.832 120.570 -0.112 0.000 2.226 36 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 36 I C 2.119 178.203 176.117 -0.055 0.000 1.100 36 I CA 1.271 62.485 61.300 -0.145 0.000 1.374 36 I CB -1.006 36.928 38.000 -0.109 0.000 1.057 36 I HN 0.228 nan 8.210 nan 0.000 0.413 37 N N 0.853 119.541 118.700 -0.021 0.000 2.104 37 N HA -0.232 4.508 4.740 -0.000 0.000 0.190 37 N C 1.812 177.332 175.510 0.016 0.000 1.024 37 N CA 1.231 54.286 53.050 0.009 0.000 0.853 37 N CB -0.335 38.160 38.487 0.013 0.000 1.008 37 N HN 0.375 nan 8.380 nan 0.000 0.424 38 E N 0.816 121.017 120.200 0.003 0.000 2.107 38 E HA -0.061 4.289 4.350 -0.000 0.000 0.191 38 E C 1.826 178.444 176.600 0.029 0.000 0.982 38 E CA 0.374 56.783 56.400 0.015 0.000 0.809 38 E CB -0.400 29.301 29.700 0.002 0.000 0.756 38 E HN 0.218 nan 8.360 nan 0.000 0.459 39 L N 1.088 122.315 121.223 0.006 0.000 2.046 39 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 39 L C 1.832 178.761 176.870 0.100 0.000 1.077 39 L CA 2.044 56.904 54.840 0.033 0.000 0.747 39 L CB -0.559 41.469 42.059 -0.052 0.000 0.896 39 L HN 0.162 nan 8.230 nan 0.000 0.432 40 E N -0.739 119.511 120.200 0.084 0.000 2.106 40 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 40 E C 2.282 178.960 176.600 0.129 0.000 0.984 40 E CA 0.991 57.465 56.400 0.123 0.000 0.806 40 E CB -0.236 29.523 29.700 0.099 0.000 0.750 40 E HN 0.450 nan 8.360 nan 0.000 0.458 41 R N 0.930 121.488 120.500 0.097 0.000 2.073 41 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 41 R C 2.440 178.809 176.300 0.115 0.000 1.134 41 R CA 1.049 57.205 56.100 0.093 0.000 0.952 41 R CB -0.266 30.073 30.300 0.065 0.000 0.850 41 R HN 0.154 nan 8.270 nan 0.000 0.433 42 L N 0.842 122.135 121.223 0.118 0.000 2.046 42 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 42 L C 2.296 179.290 176.870 0.207 0.000 1.077 42 L CA 2.152 57.072 54.840 0.133 0.000 0.747 42 L CB -0.606 41.521 42.059 0.113 0.000 0.896 42 L HN 0.249 nan 8.230 nan 0.000 0.432 43 A N -0.454 122.535 122.820 0.280 0.000 1.877 43 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 43 A C 2.467 180.294 177.584 0.404 0.000 1.186 43 A CA 1.835 54.138 52.037 0.442 0.000 0.620 43 A CB -1.244 18.077 19.000 0.535 0.000 0.822 43 A HN 0.574 nan 8.150 nan 0.000 0.443 44 A N -0.233 122.753 122.820 0.276 0.000 1.883 44 A HA -0.233 4.086 4.320 -0.000 0.000 0.217 44 A C 2.075 179.787 177.584 0.214 0.000 1.186 44 A CA 1.965 54.140 52.037 0.230 0.000 0.624 44 A CB -0.665 18.432 19.000 0.162 0.000 0.822 44 A HN 0.697 nan 8.150 nan 0.000 0.444 45 E N -0.751 119.550 120.200 0.168 0.000 2.058 45 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 45 E C 1.950 178.615 176.600 0.108 0.000 0.997 45 E CA 1.800 58.270 56.400 0.117 0.000 0.801 45 E CB -0.257 29.496 29.700 0.089 0.000 0.746 45 E HN 0.544 nan 8.360 nan 0.000 0.450 46 T N 0.039 114.679 114.554 0.143 0.000 2.759 46 T HA -0.141 4.208 4.350 -0.000 0.000 0.269 46 T C 1.052 175.697 174.700 -0.093 0.000 1.042 46 T CA 1.237 63.366 62.100 0.048 0.000 1.140 46 T CB -0.254 68.678 68.868 0.106 0.000 0.864 46 T HN 0.170 nan 8.240 nan 0.000 0.455 47 F N 0.584 120.540 119.950 0.009 0.000 2.693 47 F HA 0.396 4.923 4.527 -0.000 0.000 0.303 47 F C 1.740 177.536 175.800 -0.007 0.000 1.097 47 F CA -0.392 57.596 58.000 -0.020 0.000 1.330 47 F CB -0.248 38.748 39.000 -0.006 0.000 1.067 47 F HN 0.242 nan 8.300 nan 0.000 0.565 48 G N 1.076 109.949 108.800 0.121 0.000 2.273 48 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.280 48 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.280 48 G C 0.230 175.184 174.900 0.090 0.000 1.047 48 G CA 0.009 45.151 45.100 0.069 0.000 0.869 48 G HN 0.134 nan 8.290 nan 0.000 0.502 49 K N -0.693 119.786 120.400 0.133 0.000 2.295 49 K HA 0.453 4.772 4.320 -0.000 0.000 0.239 49 K C 1.254 177.919 176.600 0.108 0.000 0.991 49 K CA -0.703 55.655 56.287 0.118 0.000 0.845 49 K CB 1.128 33.715 32.500 0.144 0.000 1.197 49 K HN 0.261 nan 8.250 nan 0.000 0.441 50 E N 0.328 120.587 120.200 0.097 0.000 2.158 50 E HA 0.017 4.366 4.350 -0.000 0.000 0.191 50 E C 0.209 176.867 176.600 0.097 0.000 0.982 50 E CA 0.542 56.994 56.400 0.087 0.000 0.823 50 E CB 0.308 30.056 29.700 0.079 0.000 0.766 50 E HN 0.536 nan 8.360 nan 0.000 0.468 51 A N 0.311 123.202 122.820 0.118 0.000 2.593 51 A HA 0.817 5.137 4.320 -0.000 0.000 0.290 51 A C -1.537 176.129 177.584 0.137 0.000 1.126 51 A CA -0.213 51.893 52.037 0.116 0.000 0.695 51 A CB 1.836 20.897 19.000 0.102 0.000 1.290 51 A HN 0.100 nan 8.150 nan 0.000 0.414 52 A N -0.549 122.344 122.820 0.121 0.000 2.606 52 A HA 0.783 5.103 4.320 -0.000 0.000 0.293 52 A C -1.989 175.652 177.584 0.095 0.000 1.082 52 A CA -0.375 51.739 52.037 0.128 0.000 0.685 52 A CB 1.521 20.619 19.000 0.164 0.000 1.284 52 A HN 2.093 nan 8.150 nan 0.000 0.408 53 L N 0.984 122.254 121.223 0.078 0.000 2.439 53 L HA 0.728 5.068 4.340 -0.000 0.000 0.270 53 L C -1.353 175.557 176.870 0.065 0.000 0.972 53 L CA -0.373 54.500 54.840 0.054 0.000 0.836 53 L CB 1.368 43.417 42.059 -0.016 0.000 1.255 53 L HN 0.722 nan 8.230 nan 0.000 0.404 54 F N 6.334 126.258 119.950 -0.045 0.000 2.443 54 F HA 0.636 5.163 4.527 0.000 0.000 0.353 54 F C -0.265 175.496 175.800 -0.065 0.000 1.101 54 F CA 0.045 58.006 58.000 -0.065 0.000 1.226 54 F CB 0.972 39.948 39.000 -0.040 0.000 1.140 54 F HN 0.387 nan 8.300 nan 0.000 0.557 55 V N 4.172 123.567 119.914 -0.865 0.000 3.007 55 V HA 0.528 4.648 4.120 -0.000 0.000 0.311 55 V C -2.407 173.163 176.094 -0.873 0.000 1.120 55 V CA -1.722 60.187 62.300 -0.651 0.000 0.980 55 V CB 1.720 33.340 31.823 -0.340 0.000 1.033 55 V HN 0.587 nan 8.190 nan 0.000 0.429 56 P HA 0.026 nan 4.420 nan 0.000 0.230 56 P C 0.423 177.580 177.300 -0.238 0.000 1.158 56 P CA 1.339 64.236 63.100 -0.338 0.000 0.769 56 P CB 0.266 31.871 31.700 -0.159 0.000 0.807 57 S N -3.302 112.262 115.700 -0.227 0.000 2.588 57 S HA 0.542 5.012 4.470 -0.000 0.000 0.269 57 S C 1.134 175.654 174.600 -0.134 0.000 1.157 57 S CA -0.201 57.914 58.200 -0.143 0.000 0.824 57 S CB 0.877 64.031 63.200 -0.077 0.000 1.126 57 S HN -0.028 nan 8.310 nan 0.000 0.464 58 G N 0.798 109.538 108.800 -0.099 0.000 2.422 58 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.218 58 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.218 58 G C 1.036 175.921 174.900 -0.026 0.000 1.140 58 G CA 1.404 46.456 45.100 -0.080 0.000 0.775 58 G HN 0.770 nan 8.290 nan 0.000 0.545 59 T N 0.809 115.365 114.554 0.005 0.000 2.708 59 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 59 T C 2.279 176.990 174.700 0.019 0.000 1.037 59 T CA 1.382 63.519 62.100 0.061 0.000 1.146 59 T CB -0.197 68.723 68.868 0.087 0.000 0.865 59 T HN 0.235 nan 8.240 nan 0.000 0.435 60 M N 0.742 120.325 119.600 -0.028 0.000 2.175 60 M HA -0.036 4.444 4.480 -0.000 0.000 0.264 60 M C 2.424 178.689 176.300 -0.059 0.000 1.063 60 M CA 1.650 56.919 55.300 -0.052 0.000 1.119 60 M CB -0.483 32.065 32.600 -0.088 0.000 1.377 60 M HN 0.374 nan 8.290 nan 0.000 0.415 61 G N 0.542 109.303 108.800 -0.065 0.000 2.446 61 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 61 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 61 G C 1.241 176.148 174.900 0.012 0.000 1.168 61 G CA 1.155 46.230 45.100 -0.041 0.000 0.771 61 G HN 0.429 nan 8.290 nan 0.000 0.551 62 N N 0.264 118.990 118.700 0.044 0.000 2.084 62 N HA -0.072 4.668 4.740 -0.000 0.000 0.190 62 N C 2.439 177.919 175.510 -0.050 0.000 1.030 62 N CA 0.984 54.055 53.050 0.034 0.000 0.849 62 N CB -0.281 38.287 38.487 0.136 0.000 1.012 62 N HN 0.238 nan 8.380 nan 0.000 0.423 63 Q N 0.512 120.305 119.800 -0.012 0.000 2.119 63 Q HA -0.048 4.292 4.340 -0.000 0.000 0.201 63 Q C 2.297 178.267 176.000 -0.051 0.000 0.972 63 Q CA 0.908 56.699 55.803 -0.020 0.000 0.847 63 Q CB -0.693 28.042 28.738 -0.004 0.000 0.903 63 Q HN 0.470 nan 8.270 nan 0.000 0.433 64 V N -2.135 117.735 119.914 -0.073 0.000 2.667 64 V HA -0.092 4.028 4.120 -0.000 0.000 0.252 64 V C 2.077 178.089 176.094 -0.137 0.000 1.065 64 V CA 1.693 63.926 62.300 -0.112 0.000 1.083 64 V CB -0.630 31.111 31.823 -0.138 0.000 0.692 64 V HN 0.059 nan 8.190 nan 0.000 0.468 65 S N 0.905 116.546 115.700 -0.099 0.000 2.368 65 S HA 0.054 4.524 4.470 -0.000 0.000 0.224 65 S C 1.864 176.463 174.600 -0.001 0.000 1.029 65 S CA 1.908 60.096 58.200 -0.020 0.000 0.988 65 S CB -0.427 62.662 63.200 -0.185 0.000 0.838 65 S HN 0.623 nan 8.310 nan 0.000 0.462 66 I N 1.419 121.966 120.570 -0.038 0.000 2.226 66 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 66 I C 2.391 178.535 176.117 0.046 0.000 1.100 66 I CA 1.218 62.541 61.300 0.039 0.000 1.374 66 I CB -0.348 37.659 38.000 0.011 0.000 1.057 66 I HN 0.291 nan 8.210 nan 0.000 0.413 67 M N 0.228 119.822 119.600 -0.010 0.000 2.117 67 M HA -0.195 4.285 4.480 -0.000 0.000 0.262 67 M C 2.486 178.771 176.300 -0.024 0.000 1.065 67 M CA 2.071 57.359 55.300 -0.020 0.000 1.114 67 M CB -0.492 32.077 32.600 -0.052 0.000 1.361 67 M HN 0.301 nan 8.290 nan 0.000 0.408 68 A N -0.981 121.791 122.820 -0.081 0.000 2.014 68 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 68 A C 1.690 179.298 177.584 0.041 0.000 1.163 68 A CA 1.265 53.234 52.037 -0.113 0.000 0.652 68 A CB -0.767 17.986 19.000 -0.411 0.000 0.808 68 A HN 0.472 nan 8.150 nan 0.000 0.449 69 H N -0.492 118.682 119.070 0.174 0.000 2.562 69 H HA 0.092 4.648 4.556 -0.000 0.000 0.267 69 H C 0.812 176.183 175.328 0.072 0.000 0.959 69 H CA 1.291 57.422 56.048 0.138 0.000 1.204 69 H CB 0.112 29.936 29.762 0.103 0.000 1.430 69 H HN 0.625 nan 8.280 nan 0.000 0.545 70 T N -1.916 112.737 114.554 0.165 0.000 2.910 70 T HA 0.613 4.963 4.350 -0.000 0.000 0.287 70 T C -0.172 174.566 174.700 0.062 0.000 1.050 70 T CA -0.961 61.199 62.100 0.098 0.000 1.011 70 T CB 3.152 72.065 68.868 0.076 0.000 1.195 70 T HN 0.017 nan 8.240 nan 0.000 0.540 71 Q N 0.054 119.883 119.800 0.048 0.000 2.433 71 Q HA 0.441 4.781 4.340 -0.000 0.000 0.279 71 Q C -0.470 175.547 176.000 0.028 0.000 1.105 71 Q CA -1.220 54.603 55.803 0.034 0.000 0.815 71 Q CB 2.513 31.271 28.738 0.034 0.000 1.403 71 Q HN 0.833 nan 8.270 nan 0.000 0.435 72 R N -0.187 120.325 120.500 0.020 0.000 2.583 72 R HA 0.197 4.537 4.340 -0.000 0.000 0.274 72 R C 0.574 176.886 176.300 0.021 0.000 0.998 72 R CA 1.218 57.329 56.100 0.017 0.000 1.081 72 R CB -0.201 30.106 30.300 0.011 0.000 0.940 72 R HN 0.856 nan 8.270 nan 0.000 0.413 73 G N 1.515 110.328 108.800 0.021 0.000 2.217 73 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.246 73 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.246 73 G C -0.358 174.562 174.900 0.034 0.000 0.990 73 G CA 0.287 45.403 45.100 0.027 0.000 0.627 73 G HN 0.727 nan 8.290 nan 0.000 0.522 74 D N 0.787 121.207 120.400 0.033 0.000 2.371 74 D HA 0.519 5.159 4.640 -0.000 0.000 0.242 74 D C 0.564 176.881 176.300 0.029 0.000 1.218 74 D CA 0.232 54.253 54.000 0.035 0.000 0.945 74 D CB 0.634 41.455 40.800 0.036 0.000 1.137 74 D HN 0.453 nan 8.370 nan 0.000 0.464 75 E N -0.411 119.805 120.200 0.026 0.000 2.212 75 E HA 0.479 4.829 4.350 -0.000 0.000 0.268 75 E C -1.267 175.335 176.600 0.002 0.000 0.902 75 E CA -0.821 55.590 56.400 0.019 0.000 0.779 75 E CB 2.024 31.749 29.700 0.042 0.000 1.172 75 E HN 0.015 nan 8.360 nan 0.000 0.409 76 V N 4.866 124.774 119.914 -0.009 0.000 2.378 76 V HA 0.325 4.445 4.120 -0.000 0.000 0.288 76 V C -0.013 176.059 176.094 -0.036 0.000 1.016 76 V CA -0.604 61.684 62.300 -0.020 0.000 0.840 76 V CB 1.153 32.970 31.823 -0.010 0.000 0.994 76 V HN 0.632 nan 8.190 nan 0.000 0.431 77 I N 6.972 127.508 120.570 -0.057 0.000 2.496 77 I HA 0.356 4.526 4.170 -0.000 0.000 0.285 77 I C -0.436 175.656 176.117 -0.041 0.000 1.080 77 I CA 0.093 61.346 61.300 -0.078 0.000 1.404 77 I CB 0.881 38.789 38.000 -0.155 0.000 1.403 77 I HN 0.511 nan 8.210 nan 0.000 0.539 78 L N 4.157 125.362 121.223 -0.031 0.000 2.568 78 L HA 0.573 4.913 4.340 -0.000 0.000 0.257 78 L C -0.471 176.431 176.870 0.055 0.000 1.024 78 L CA -0.944 53.907 54.840 0.019 0.000 0.854 78 L CB 0.695 42.772 42.059 0.029 0.000 1.460 78 L HN 0.319 nan 8.230 nan 0.000 0.409 79 E N 0.666 120.941 120.200 0.126 0.000 2.384 79 E HA 0.286 4.636 4.350 -0.000 0.000 0.266 79 E C 0.997 177.758 176.600 0.269 0.000 1.012 79 E CA 0.632 57.135 56.400 0.170 0.000 0.901 79 E CB 1.881 31.703 29.700 0.205 0.000 0.967 79 E HN 0.864 nan 8.360 nan 0.000 0.435 80 A N 4.651 127.628 122.820 0.263 0.000 2.032 80 A HA -0.181 4.139 4.320 -0.000 0.000 0.221 80 A C 0.988 178.963 177.584 0.651 0.000 1.165 80 A CA 1.614 53.891 52.037 0.400 0.000 0.645 80 A CB 0.059 19.234 19.000 0.292 0.000 0.807 80 A HN 0.551 nan 8.150 nan 0.000 0.453 81 D N -0.356 120.360 120.400 0.526 0.000 2.593 81 D HA 0.137 4.777 4.640 -0.000 0.000 0.241 81 D C 0.212 176.757 176.300 0.407 0.000 1.257 81 D CA 0.442 54.698 54.000 0.426 0.000 0.828 81 D CB 0.246 41.174 40.800 0.214 0.000 1.049 81 D HN 0.489 nan 8.370 nan 0.000 0.490 82 S N -0.869 115.146 115.700 0.526 0.000 2.603 82 S HA 0.081 4.551 4.470 -0.000 0.000 0.268 82 S C 1.288 176.154 174.600 0.442 0.000 1.317 82 S CA -0.338 58.087 58.200 0.376 0.000 1.012 82 S CB 1.953 65.359 63.200 0.344 0.000 0.926 82 S HN 0.207 nan 8.310 nan 0.000 0.539 83 H N 1.442 120.670 119.070 0.264 0.000 2.387 83 H HA -0.003 4.553 4.556 -0.000 0.000 0.299 83 H C 1.522 177.046 175.328 0.326 0.000 1.099 83 H CA 2.217 58.472 56.048 0.345 0.000 1.315 83 H CB -0.240 29.643 29.762 0.201 0.000 1.380 83 H HN 0.679 nan 8.280 nan 0.000 0.513 84 I N -0.594 120.216 120.570 0.401 0.000 2.264 84 I HA -0.266 3.903 4.170 -0.000 0.000 0.248 84 I C 1.832 178.123 176.117 0.290 0.000 1.111 84 I CA 0.870 62.353 61.300 0.306 0.000 1.382 84 I CB -0.250 37.901 38.000 0.252 0.000 1.060 84 I HN 0.305 nan 8.210 nan 0.000 0.418 85 F N 0.019 120.034 119.950 0.108 0.000 2.219 85 F HA -0.083 4.444 4.527 -0.000 0.000 0.294 85 F C 1.800 177.497 175.800 -0.171 0.000 1.086 85 F CA 0.994 58.975 58.000 -0.031 0.000 1.330 85 F CB -0.463 38.521 39.000 -0.027 0.000 1.047 85 F HN -0.009 nan 8.300 nan 0.000 0.495 86 W N -2.018 119.182 121.300 -0.167 0.000 2.588 86 W HA 0.023 4.683 4.660 -0.000 0.000 0.277 86 W C 1.172 177.310 176.519 -0.635 0.000 1.221 86 W CA 0.688 57.719 57.345 -0.522 0.000 1.355 86 W CB -0.564 28.491 29.460 -0.675 0.000 1.083 86 W HN -0.125 nan 8.180 nan 0.000 0.581 87 Y N -0.125 120.094 120.300 -0.134 0.000 2.636 87 Y HA 0.242 4.792 4.550 -0.000 0.000 0.260 87 Y C 0.532 176.286 175.900 -0.244 0.000 1.177 87 Y CA -0.073 57.831 58.100 -0.326 0.000 1.209 87 Y CB -0.153 37.837 38.460 -0.783 0.000 1.166 87 Y HN -0.066 nan 8.280 nan 0.000 0.531 88 E N 0.141 120.345 120.200 0.007 0.000 2.651 88 E HA 0.232 4.582 4.350 -0.000 0.000 0.213 88 E C 0.290 176.919 176.600 0.049 0.000 1.028 88 E CA -0.051 56.397 56.400 0.080 0.000 1.183 88 E CB 0.514 30.305 29.700 0.151 0.000 1.188 88 E HN 0.173 nan 8.360 nan 0.000 0.444 89 V N -0.544 119.381 119.914 0.018 0.000 3.669 89 V HA -0.355 3.765 4.120 -0.000 0.000 0.202 89 V C 1.203 177.293 176.094 -0.007 0.000 0.483 89 V CA 1.057 63.358 62.300 0.001 0.000 1.003 89 V CB -2.640 29.193 31.823 0.017 0.000 1.111 89 V HN 0.697 nan 8.190 nan 0.000 1.168 90 G N -1.344 107.451 108.800 -0.008 0.000 2.168 90 G HA2 -0.087 3.872 3.960 -0.000 0.000 0.257 90 G HA3 -0.087 3.872 3.960 -0.000 0.000 0.257 90 G C 1.092 176.005 174.900 0.021 0.000 0.997 90 G CA 1.070 46.172 45.100 0.004 0.000 0.708 90 G HN 2.140 nan 8.290 nan 0.000 0.520 91 A N 0.483 123.321 122.820 0.030 0.000 1.948 91 A HA -0.041 4.279 4.320 -0.000 0.000 0.220 91 A C 2.461 180.062 177.584 0.028 0.000 1.177 91 A CA 2.725 54.779 52.037 0.028 0.000 0.636 91 A CB -0.546 18.475 19.000 0.035 0.000 0.815 91 A HN 1.508 nan 8.150 nan 0.000 0.449 92 M N -1.273 118.351 119.600 0.041 0.000 2.149 92 M HA -0.056 4.424 4.480 -0.000 0.000 0.261 92 M C 2.106 178.421 176.300 0.024 0.000 1.064 92 M CA 2.004 57.325 55.300 0.035 0.000 1.102 92 M CB -0.660 31.966 32.600 0.045 0.000 1.369 92 M HN 0.254 nan 8.290 nan 0.000 0.408 93 A N 0.879 123.713 122.820 0.025 0.000 1.898 93 A HA 0.045 4.364 4.320 -0.000 0.000 0.214 93 A C 2.214 179.804 177.584 0.010 0.000 1.183 93 A CA 1.518 53.564 52.037 0.016 0.000 0.622 93 A CB -0.830 18.180 19.000 0.016 0.000 0.824 93 A HN 0.381 nan 8.150 nan 0.000 0.444 94 V N -0.249 119.670 119.914 0.008 0.000 2.283 94 V HA -0.168 3.952 4.120 -0.000 0.000 0.243 94 V C 2.455 178.550 176.094 0.002 0.000 1.039 94 V CA 1.724 64.026 62.300 0.003 0.000 1.016 94 V CB -0.750 31.074 31.823 0.002 0.000 0.650 94 V HN 0.437 nan 8.190 nan 0.000 0.449 95 L N -0.210 121.015 121.223 0.003 0.000 2.072 95 L HA -0.003 4.337 4.340 -0.000 0.000 0.205 95 L C 2.278 179.147 176.870 -0.002 0.000 1.079 95 L CA 1.852 56.691 54.840 -0.002 0.000 0.752 95 L CB -0.796 41.261 42.059 -0.004 0.000 0.906 95 L HN 0.245 nan 8.230 nan 0.000 0.436 96 S N -1.440 114.263 115.700 0.004 0.000 2.512 96 S HA 0.319 4.789 4.470 -0.000 0.000 0.216 96 S C 1.306 175.912 174.600 0.010 0.000 1.006 96 S CA 0.417 58.622 58.200 0.007 0.000 0.915 96 S CB 0.508 63.715 63.200 0.013 0.000 0.824 96 S HN 0.502 nan 8.310 nan 0.000 0.497 97 G N 2.318 111.124 108.800 0.009 0.000 2.221 97 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.265 97 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.265 97 G C 0.145 175.053 174.900 0.013 0.000 1.041 97 G CA 0.473 45.578 45.100 0.010 0.000 0.807 97 G HN 0.945 nan 8.290 nan 0.000 0.502 98 V N -3.148 116.774 119.914 0.013 0.000 2.850 98 V HA 0.891 5.011 4.120 -0.000 0.000 0.315 98 V C 0.593 176.689 176.094 0.003 0.000 1.064 98 V CA -1.629 60.678 62.300 0.012 0.000 0.979 98 V CB 1.972 33.805 31.823 0.016 0.000 1.039 98 V HN 0.176 nan 8.190 nan 0.000 0.452 99 M N 4.225 123.823 119.600 -0.005 0.000 2.300 99 M HA 0.511 4.991 4.480 -0.000 0.000 0.348 99 M C -2.675 173.584 176.300 -0.068 0.000 1.151 99 M CA -1.859 53.424 55.300 -0.028 0.000 1.046 99 M CB 1.767 34.354 32.600 -0.022 0.000 1.647 99 M HN 0.549 nan 8.290 nan 0.000 0.451 100 P HA 0.159 nan 4.420 nan 0.000 0.284 100 P C -1.034 176.096 177.300 -0.283 0.000 1.253 100 P CA -0.078 62.846 63.100 -0.292 0.000 0.800 100 P CB 0.973 32.293 31.700 -0.633 0.000 0.961 101 H N 3.555 122.446 119.070 -0.299 0.000 2.645 101 H HA 0.405 4.961 4.556 -0.000 0.000 0.257 101 H C -2.512 172.676 175.328 -0.232 0.000 1.269 101 H CA -2.564 53.348 56.048 -0.226 0.000 1.409 101 H CB 0.315 29.984 29.762 -0.156 0.000 1.434 101 H HN 0.146 nan 8.280 nan 0.000 0.505 102 P HA 0.007 nan 4.420 nan 0.000 0.267 102 P C -0.659 176.703 177.300 0.105 0.000 1.205 102 P CA -0.055 63.014 63.100 -0.052 0.000 0.765 102 P CB 1.115 32.796 31.700 -0.031 0.000 0.828 103 V N 6.171 126.139 119.914 0.090 0.000 2.443 103 V HA 0.337 4.457 4.120 -0.000 0.000 0.293 103 V C -2.046 174.090 176.094 0.070 0.000 1.021 103 V CA -2.084 60.260 62.300 0.072 0.000 0.848 103 V CB 1.921 33.756 31.823 0.020 0.000 0.998 103 V HN 0.547 nan 8.190 nan 0.000 0.424 104 P HA 0.259 nan 4.420 nan 0.000 0.269 104 P C -0.063 177.249 177.300 0.020 0.000 1.209 104 P CA 0.390 63.525 63.100 0.060 0.000 0.776 104 P CB 1.403 33.134 31.700 0.051 0.000 0.876 105 G N 0.081 108.877 108.800 -0.007 0.000 2.630 105 G HA2 0.666 4.626 3.960 -0.000 0.000 0.296 105 G HA3 0.666 4.626 3.960 -0.000 0.000 0.296 105 G C -1.162 173.691 174.900 -0.078 0.000 1.285 105 G CA -0.620 44.447 45.100 -0.056 0.000 0.958 105 G HN 0.583 nan 8.290 nan 0.000 0.479 106 K N -0.163 120.187 120.400 -0.083 0.000 2.389 106 K HA 0.567 4.887 4.320 -0.000 0.000 0.261 106 K C 0.421 176.959 176.600 -0.104 0.000 1.014 106 K CA -0.253 55.989 56.287 -0.074 0.000 0.920 106 K CB -0.499 31.972 32.500 -0.048 0.000 1.149 106 K HN 0.895 nan 8.250 nan 0.000 0.444 107 N N 1.231 119.855 118.700 -0.127 0.000 2.740 107 N HA -0.241 4.499 4.740 -0.000 0.000 0.248 107 N C 1.014 176.390 175.510 -0.222 0.000 1.062 107 N CA 0.998 53.969 53.050 -0.133 0.000 0.704 107 N CB -0.991 37.456 38.487 -0.066 0.000 0.968 107 N HN 1.489 nan 8.380 nan 0.000 0.547 108 G N -1.513 106.996 108.800 -0.485 0.000 2.267 108 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.257 108 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.257 108 G C 0.218 174.988 174.900 -0.217 0.000 0.998 108 G CA 0.420 45.137 45.100 -0.637 0.000 0.620 108 G HN 1.052 nan 8.290 nan 0.000 0.529 109 A N 0.965 123.702 122.820 -0.139 0.000 2.269 109 A HA 0.792 5.112 4.320 -0.000 0.000 0.302 109 A C 0.458 178.005 177.584 -0.061 0.000 1.266 109 A CA -0.116 51.878 52.037 -0.072 0.000 0.894 109 A CB 0.198 19.167 19.000 -0.052 0.000 1.147 109 A HN 0.466 nan 8.150 nan 0.000 0.537 110 M N 2.271 121.846 119.600 -0.042 0.000 2.185 110 M HA 0.112 4.592 4.480 -0.000 0.000 0.357 110 M C 0.020 176.297 176.300 -0.037 0.000 1.260 110 M CA -0.399 54.880 55.300 -0.034 0.000 1.124 110 M CB 0.602 33.187 32.600 -0.025 0.000 1.600 110 M HN 0.700 nan 8.290 nan 0.000 0.467 111 D N 4.629 125.008 120.400 -0.035 0.000 2.417 111 D HA 0.078 4.718 4.640 -0.000 0.000 0.250 111 D C -1.792 174.483 176.300 -0.042 0.000 1.166 111 D CA -1.684 52.294 54.000 -0.036 0.000 0.881 111 D CB 1.249 42.032 40.800 -0.030 0.000 1.164 111 D HN 0.263 nan 8.370 nan 0.000 0.467 112 P HA -0.144 nan 4.420 nan 0.000 0.217 112 P C 0.860 178.129 177.300 -0.052 0.000 1.151 112 P CA 2.107 65.177 63.100 -0.050 0.000 0.849 112 P CB 0.052 31.724 31.700 -0.047 0.000 0.787 113 D N -0.939 119.436 120.400 -0.042 0.000 2.219 113 D HA -0.172 4.468 4.640 -0.000 0.000 0.205 113 D C 1.586 177.855 176.300 -0.052 0.000 0.970 113 D CA 1.200 55.176 54.000 -0.040 0.000 0.851 113 D CB -0.983 39.800 40.800 -0.028 0.000 0.943 113 D HN 0.166 nan 8.370 nan 0.000 0.488 114 D N -0.220 120.150 120.400 -0.051 0.000 2.149 114 D HA -0.050 4.589 4.640 -0.000 0.000 0.201 114 D C 2.421 178.667 176.300 -0.091 0.000 0.972 114 D CA 0.606 54.573 54.000 -0.055 0.000 0.835 114 D CB 0.101 40.880 40.800 -0.036 0.000 0.966 114 D HN 0.368 nan 8.370 nan 0.000 0.476 115 V N 0.863 120.718 119.914 -0.098 0.000 2.307 115 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 115 V C 2.560 178.546 176.094 -0.181 0.000 1.045 115 V CA 1.481 63.697 62.300 -0.139 0.000 1.024 115 V CB -0.389 31.367 31.823 -0.111 0.000 0.651 115 V HN 0.113 nan 8.190 nan 0.000 0.449 116 R N 0.811 121.225 120.500 -0.145 0.000 2.083 116 R HA -0.211 4.129 4.340 -0.000 0.000 0.237 116 R C 2.416 178.615 176.300 -0.168 0.000 1.137 116 R CA 2.267 58.269 56.100 -0.164 0.000 0.951 116 R CB -0.349 29.904 30.300 -0.078 0.000 0.851 116 R HN 0.501 nan 8.270 nan 0.000 0.434 117 K N -0.020 120.306 120.400 -0.124 0.000 2.283 117 K HA 0.054 4.374 4.320 -0.000 0.000 0.202 117 K C 1.808 178.312 176.600 -0.160 0.000 1.048 117 K CA 1.374 57.597 56.287 -0.108 0.000 0.948 117 K CB -0.577 31.883 32.500 -0.067 0.000 0.742 117 K HN 0.504 nan 8.250 nan 0.000 0.458 118 A N 0.341 123.012 122.820 -0.248 0.000 2.123 118 A HA 0.312 4.632 4.320 -0.000 0.000 0.214 118 A C 1.024 178.318 177.584 -0.484 0.000 1.152 118 A CA -0.116 51.641 52.037 -0.467 0.000 0.728 118 A CB -0.196 18.392 19.000 -0.687 0.000 0.814 118 A HN 0.512 nan 8.150 nan 0.000 0.464 119 I N 2.075 122.442 120.570 -0.338 0.000 2.598 119 I HA 0.030 4.200 4.170 -0.000 0.000 0.284 119 I C 0.172 176.175 176.117 -0.190 0.000 1.140 119 I CA -0.370 60.761 61.300 -0.282 0.000 1.420 119 I CB 0.395 38.176 38.000 -0.365 0.000 1.387 119 I HN 0.191 nan 8.210 nan 0.000 0.553 120 R N 6.647 127.065 120.500 -0.136 0.000 2.491 120 R HA 0.313 4.653 4.340 -0.000 0.000 0.283 120 R C -2.207 174.119 176.300 0.042 0.000 1.072 120 R CA -1.653 54.389 56.100 -0.096 0.000 1.048 120 R CB -0.214 30.067 30.300 -0.033 0.000 0.983 120 R HN 0.315 nan 8.270 nan 0.000 0.450 121 P HA 0.171 nan 4.420 nan 0.000 0.274 121 P C -0.275 177.186 177.300 0.268 0.000 1.246 121 P CA -0.291 62.928 63.100 0.199 0.000 0.795 121 P CB 0.476 32.324 31.700 0.247 0.000 1.006 122 R N 1.923 122.528 120.500 0.176 0.000 2.288 122 R HA 0.325 4.665 4.340 -0.000 0.000 0.330 122 R C -0.005 176.362 176.300 0.111 0.000 1.069 122 R CA -0.148 56.034 56.100 0.137 0.000 0.941 122 R CB -1.080 29.271 30.300 0.085 0.000 0.998 122 R HN 0.686 nan 8.270 nan 0.000 0.452 123 N N 2.400 121.150 118.700 0.084 0.000 2.367 123 N HA 0.133 4.873 4.740 -0.000 0.000 0.278 123 N C 0.315 175.752 175.510 -0.122 0.000 1.117 123 N CA -0.578 52.422 53.050 -0.082 0.000 0.867 123 N CB 1.896 40.183 38.487 -0.333 0.000 1.649 123 N HN 0.394 nan 8.380 nan 0.000 0.479 124 I N 2.325 122.816 120.570 -0.131 0.000 2.423 124 I HA -0.243 3.927 4.170 -0.000 0.000 0.254 124 I C 1.531 177.513 176.117 -0.225 0.000 1.151 124 I CA 1.294 62.495 61.300 -0.164 0.000 1.421 124 I CB 0.000 37.875 38.000 -0.210 0.000 1.079 124 I HN 0.545 nan 8.210 nan 0.000 0.431 125 H N -0.294 118.583 119.070 -0.323 0.000 2.502 125 H HA 0.035 4.591 4.556 -0.000 0.000 0.283 125 H C -0.085 175.199 175.328 -0.073 0.000 1.015 125 H CA 0.372 56.248 56.048 -0.285 0.000 1.298 125 H CB 0.073 29.551 29.762 -0.473 0.000 1.411 125 H HN 0.161 nan 8.280 nan 0.000 0.556 126 F N 2.035 122.061 119.950 0.127 0.000 2.422 126 F HA 0.350 4.877 4.527 -0.000 0.000 0.333 126 F C -1.699 174.130 175.800 0.049 0.000 1.095 126 F CA -3.838 54.210 58.000 0.079 0.000 1.038 126 F CB 0.430 39.473 39.000 0.072 0.000 1.156 126 F HN -0.106 nan 8.300 nan 0.000 0.483 127 P HA 0.180 nan 4.420 nan 0.000 0.274 127 P C -0.705 176.670 177.300 0.125 0.000 1.256 127 P CA -0.668 62.514 63.100 0.137 0.000 0.795 127 P CB 0.983 32.740 31.700 0.095 0.000 1.038 128 R N 0.229 120.779 120.500 0.083 0.000 2.254 128 R HA 0.269 4.609 4.340 -0.000 0.000 0.318 128 R C -0.573 175.751 176.300 0.041 0.000 1.031 128 R CA -0.258 55.883 56.100 0.068 0.000 0.905 128 R CB 0.167 30.501 30.300 0.058 0.000 1.050 128 R HN 0.361 nan 8.270 nan 0.000 0.456 129 T N 3.202 117.769 114.554 0.020 0.000 2.738 129 T HA 0.042 4.392 4.350 -0.000 0.000 0.293 129 T C 1.038 175.733 174.700 -0.008 0.000 0.913 129 T CA -0.054 62.036 62.100 -0.017 0.000 1.103 129 T CB 0.914 69.737 68.868 -0.075 0.000 0.880 129 T HN 0.747 nan 8.240 nan 0.000 0.526 130 S N 2.744 118.442 115.700 -0.002 0.000 2.559 130 S HA 0.370 4.840 4.470 -0.000 0.000 0.226 130 S C -0.035 174.551 174.600 -0.023 0.000 1.030 130 S CA -0.536 57.667 58.200 0.006 0.000 0.956 130 S CB 0.065 63.286 63.200 0.035 0.000 0.900 130 S HN 0.430 nan 8.310 nan 0.000 0.510 131 L N 0.766 121.967 121.223 -0.038 0.000 2.472 131 L HA 0.687 5.027 4.340 -0.000 0.000 0.260 131 L C -2.071 174.763 176.870 -0.061 0.000 0.963 131 L CA -0.768 54.030 54.840 -0.069 0.000 0.829 131 L CB 2.007 44.045 42.059 -0.035 0.000 1.348 131 L HN 0.232 nan 8.230 nan 0.000 0.408 132 I N 3.867 124.396 120.570 -0.068 0.000 2.436 132 I HA 0.756 4.926 4.170 -0.000 0.000 0.289 132 I C -0.391 175.723 176.117 -0.004 0.000 1.010 132 I CA -0.596 60.675 61.300 -0.048 0.000 1.098 132 I CB 1.990 39.950 38.000 -0.066 0.000 1.266 132 I HN 0.783 nan 8.210 nan 0.000 0.434 133 A N 7.775 130.615 122.820 0.033 0.000 2.330 133 A HA 0.881 5.201 4.320 -0.000 0.000 0.327 133 A C -0.742 176.879 177.584 0.062 0.000 1.155 133 A CA -0.449 51.643 52.037 0.092 0.000 0.803 133 A CB 0.808 19.908 19.000 0.167 0.000 1.208 133 A HN 0.667 nan 8.150 nan 0.000 0.477 134 I N 1.356 121.947 120.570 0.035 0.000 2.465 134 I HA 0.322 4.492 4.170 -0.000 0.000 0.291 134 I C -0.058 176.070 176.117 0.018 0.000 1.014 134 I CA -0.298 61.018 61.300 0.026 0.000 1.093 134 I CB 2.129 40.126 38.000 -0.005 0.000 1.267 134 I HN 0.795 nan 8.210 nan 0.000 0.431 135 E N 5.601 125.843 120.200 0.070 0.000 2.109 135 E HA 0.215 4.565 4.350 -0.000 0.000 0.278 135 E C -0.945 175.671 176.600 0.026 0.000 0.954 135 E CA -0.564 55.873 56.400 0.062 0.000 0.779 135 E CB 0.932 30.710 29.700 0.130 0.000 1.093 135 E HN 0.408 nan 8.360 nan 0.000 0.401 136 N N 3.044 121.709 118.700 -0.057 0.000 2.444 136 N HA 0.167 4.907 4.740 -0.000 0.000 0.262 136 N C -1.793 173.666 175.510 -0.084 0.000 0.974 136 N CA 0.211 53.189 53.050 -0.119 0.000 0.933 136 N CB 1.068 39.363 38.487 -0.321 0.000 1.137 136 N HN 0.661 nan 8.380 nan 0.000 0.498 137 T N 0.292 114.827 114.554 -0.031 0.000 1.803 137 T HA -0.168 4.181 4.350 -0.000 0.000 0.628 137 T C -0.919 173.809 174.700 0.046 0.000 0.925 137 T CA -0.535 61.569 62.100 0.007 0.000 3.325 137 T CB -2.011 66.860 68.868 0.006 0.000 1.965 137 T HN 0.671 nan 8.240 nan 0.000 0.470 138 H N 4.138 123.200 119.070 -0.014 0.000 2.742 138 H HA 0.331 4.887 4.556 -0.000 0.000 0.302 138 H C 1.155 176.494 175.328 0.018 0.000 1.069 138 H CA 0.313 56.369 56.048 0.014 0.000 1.446 138 H CB 1.409 31.180 29.762 0.014 0.000 1.462 138 H HN 0.715 nan 8.280 nan 0.000 0.499 139 N N 4.254 122.809 118.700 -0.241 0.000 2.028 139 N HA -0.182 4.558 4.740 -0.000 0.000 0.194 139 N C 1.802 177.258 175.510 -0.090 0.000 1.050 139 N CA 1.092 54.062 53.050 -0.133 0.000 0.848 139 N CB 0.027 38.449 38.487 -0.108 0.000 1.038 139 N HN 0.474 nan 8.380 nan 0.000 0.423 140 R N 0.368 120.764 120.500 -0.173 0.000 2.139 140 R HA -0.049 4.291 4.340 -0.000 0.000 0.243 140 R C 1.957 178.314 176.300 0.095 0.000 1.145 140 R CA 1.406 57.490 56.100 -0.027 0.000 0.976 140 R CB -1.199 29.070 30.300 -0.052 0.000 0.866 140 R HN 0.602 nan 8.270 nan 0.000 0.449 141 S N -1.672 114.204 115.700 0.293 0.000 2.603 141 S HA 0.127 4.597 4.470 -0.000 0.000 0.220 141 S C 1.062 175.717 174.600 0.091 0.000 0.967 141 S CA 0.533 58.846 58.200 0.189 0.000 0.920 141 S CB 0.452 63.754 63.200 0.170 0.000 0.773 141 S HN 0.432 nan 8.310 nan 0.000 0.529 142 G N 0.186 109.030 108.800 0.073 0.000 2.181 142 G HA2 0.292 4.252 3.960 -0.000 0.000 0.152 142 G HA3 0.292 4.252 3.960 -0.000 0.000 0.152 142 G C 0.679 175.590 174.900 0.018 0.000 1.026 142 G CA -0.179 44.937 45.100 0.027 0.000 0.699 142 G HN 1.661 nan 8.290 nan 0.000 0.497 143 G N -0.634 108.185 108.800 0.032 0.000 2.272 143 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.280 143 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.280 143 G C 0.449 175.354 174.900 0.009 0.000 1.067 143 G CA 0.661 45.770 45.100 0.014 0.000 0.902 143 G HN 0.829 nan 8.290 nan 0.000 0.500 144 R N -0.804 119.725 120.500 0.049 0.000 2.539 144 R HA 0.437 4.776 4.340 -0.000 0.000 0.275 144 R C 0.465 176.778 176.300 0.021 0.000 1.077 144 R CA -0.671 55.445 56.100 0.026 0.000 1.097 144 R CB 1.031 31.348 30.300 0.028 0.000 1.018 144 R HN 0.178 nan 8.270 nan 0.000 0.483 145 V N 3.464 123.378 119.914 0.001 0.000 2.385 145 V HA 0.119 4.239 4.120 -0.000 0.000 0.269 145 V C 0.432 176.529 176.094 0.006 0.000 1.043 145 V CA -0.694 61.607 62.300 0.002 0.000 0.906 145 V CB 1.474 33.309 31.823 0.021 0.000 0.995 145 V HN 0.374 nan 8.190 nan 0.000 0.467 146 V N 8.514 128.421 119.914 -0.012 0.000 2.508 146 V HA 0.202 4.322 4.120 -0.000 0.000 0.281 146 V C -1.932 174.191 176.094 0.049 0.000 1.041 146 V CA -1.405 60.892 62.300 -0.005 0.000 1.016 146 V CB 1.045 32.850 31.823 -0.030 0.000 0.984 146 V HN 0.767 nan 8.190 nan 0.000 0.478 147 P HA 0.062 nan 4.420 nan 0.000 0.269 147 P C 0.663 178.038 177.300 0.124 0.000 1.209 147 P CA -0.343 62.807 63.100 0.084 0.000 0.776 147 P CB 0.647 32.365 31.700 0.031 0.000 0.876 148 L N 3.747 125.066 121.223 0.160 0.000 2.083 148 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 148 L C 2.436 179.306 176.870 -0.000 0.000 1.083 148 L CA 2.666 57.596 54.840 0.150 0.000 0.752 148 L CB -1.559 40.531 42.059 0.051 0.000 0.899 148 L HN 0.483 nan 8.230 nan 0.000 0.433 149 E N -0.522 119.659 120.200 -0.031 0.000 2.204 149 E HA -0.285 4.065 4.350 -0.000 0.000 0.195 149 E C 1.913 178.450 176.600 -0.106 0.000 0.990 149 E CA 1.276 57.619 56.400 -0.094 0.000 0.821 149 E CB -1.288 28.377 29.700 -0.057 0.000 0.750 149 E HN 0.760 nan 8.360 nan 0.000 0.477 150 N N -0.150 118.516 118.700 -0.056 0.000 2.106 150 N HA -0.038 4.702 4.740 -0.000 0.000 0.188 150 N C 1.778 177.243 175.510 -0.074 0.000 1.029 150 N CA 1.588 54.605 53.050 -0.054 0.000 0.848 150 N CB -0.190 38.281 38.487 -0.027 0.000 1.007 150 N HN 0.453 nan 8.380 nan 0.000 0.423 151 I N 0.287 120.825 120.570 -0.054 0.000 2.286 151 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 151 I C 2.744 178.743 176.117 -0.196 0.000 1.115 151 I CA 1.416 62.688 61.300 -0.047 0.000 1.392 151 I CB -0.545 37.504 38.000 0.082 0.000 1.065 151 I HN 0.320 nan 8.210 nan 0.000 0.418 152 K N 0.956 121.088 120.400 -0.448 0.000 2.026 152 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 152 K C 1.857 178.225 176.600 -0.387 0.000 1.048 152 K CA 1.873 57.635 56.287 -0.876 0.000 0.929 152 K CB -1.116 30.812 32.500 -0.953 0.000 0.713 152 K HN 0.478 nan 8.250 nan 0.000 0.439 153 E N -0.160 119.901 120.200 -0.232 0.000 2.077 153 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 153 E C 2.125 178.672 176.600 -0.089 0.000 0.989 153 E CA 1.281 57.604 56.400 -0.129 0.000 0.800 153 E CB -0.272 29.372 29.700 -0.093 0.000 0.746 153 E HN 0.584 nan 8.360 nan 0.000 0.452 154 I N 0.672 121.190 120.570 -0.086 0.000 2.315 154 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 154 I C 2.742 178.837 176.117 -0.037 0.000 1.117 154 I CA 0.424 61.690 61.300 -0.057 0.000 1.404 154 I CB -0.241 37.728 38.000 -0.051 0.000 1.071 154 I HN 0.309 nan 8.210 nan 0.000 0.419 155 C N 0.753 120.031 119.300 -0.037 0.000 2.429 155 C HA -0.180 4.280 4.460 -0.000 0.000 0.277 155 C C 3.027 178.033 174.990 0.027 0.000 1.262 155 C CA 1.926 60.956 59.018 0.021 0.000 1.733 155 C CB -1.020 26.780 27.740 0.100 0.000 2.010 155 C HN 0.483 nan 8.230 nan 0.000 0.483 156 T N 1.202 115.756 114.554 -0.001 0.000 2.746 156 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 156 T C 1.630 176.352 174.700 0.036 0.000 1.039 156 T CA 1.986 64.095 62.100 0.015 0.000 1.142 156 T CB -0.293 68.569 68.868 -0.009 0.000 0.866 156 T HN 0.593 nan 8.240 nan 0.000 0.444 157 I N 1.232 121.821 120.570 0.031 0.000 2.226 157 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 157 I C 2.907 179.102 176.117 0.131 0.000 1.100 157 I CA 1.078 62.427 61.300 0.083 0.000 1.374 157 I CB -0.469 37.539 38.000 0.013 0.000 1.057 157 I HN 0.192 nan 8.210 nan 0.000 0.413 158 A N 1.128 123.977 122.820 0.049 0.000 1.902 158 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 158 A C 2.628 180.257 177.584 0.074 0.000 1.181 158 A CA 2.588 54.650 52.037 0.042 0.000 0.623 158 A CB -0.951 18.047 19.000 -0.002 0.000 0.818 158 A HN 0.376 nan 8.150 nan 0.000 0.443 159 K N 0.191 120.627 120.400 0.059 0.000 2.057 159 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 159 K C 1.759 178.383 176.600 0.040 0.000 1.049 159 K CA 1.850 58.164 56.287 0.046 0.000 0.931 159 K CB -0.957 31.568 32.500 0.042 0.000 0.714 159 K HN 0.757 nan 8.250 nan 0.000 0.440 160 E N -0.489 119.738 120.200 0.044 0.000 2.153 160 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 160 E C 1.722 178.246 176.600 -0.127 0.000 0.988 160 E CA 1.118 57.495 56.400 -0.037 0.000 0.811 160 E CB -0.064 29.608 29.700 -0.047 0.000 0.746 160 E HN 0.736 nan 8.360 nan 0.000 0.466 161 H N -1.190 117.874 119.070 -0.009 0.000 2.586 161 H HA 0.153 4.709 4.556 -0.000 0.000 0.273 161 H C 1.007 176.331 175.328 -0.006 0.000 0.997 161 H CA 0.567 56.610 56.048 -0.009 0.000 1.177 161 H CB 1.146 30.897 29.762 -0.018 0.000 1.471 161 H HN 0.272 nan 8.280 nan 0.000 0.538 162 G N 1.951 110.803 108.800 0.087 0.000 2.221 162 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.265 162 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.265 162 G C 0.040 174.968 174.900 0.047 0.000 1.041 162 G CA 0.166 45.298 45.100 0.053 0.000 0.807 162 G HN 0.312 nan 8.290 nan 0.000 0.502 163 I N 0.366 120.962 120.570 0.043 0.000 2.437 163 I HA 0.276 4.446 4.170 -0.000 0.000 0.298 163 I C 0.358 176.447 176.117 -0.047 0.000 0.984 163 I CA -1.113 60.186 61.300 -0.002 0.000 1.214 163 I CB 1.102 39.091 38.000 -0.019 0.000 1.365 163 I HN 0.018 nan 8.210 nan 0.000 0.469 164 N N 4.235 122.871 118.700 -0.106 0.000 2.503 164 N HA 0.325 5.065 4.740 -0.000 0.000 0.267 164 N C -0.835 174.528 175.510 -0.245 0.000 1.214 164 N CA -0.180 52.727 53.050 -0.237 0.000 0.959 164 N CB 1.923 40.112 38.487 -0.496 0.000 1.142 164 N HN 0.177 nan 8.380 nan 0.000 0.455 165 V N 1.440 121.209 119.914 -0.242 0.000 2.531 165 V HA 0.197 4.316 4.120 -0.000 0.000 0.301 165 V C -0.261 175.771 176.094 -0.103 0.000 1.034 165 V CA -0.713 61.509 62.300 -0.131 0.000 0.865 165 V CB 1.682 33.474 31.823 -0.051 0.000 0.995 165 V HN 0.644 nan 8.190 nan 0.000 0.424 166 H N 5.512 124.507 119.070 -0.126 0.000 2.529 166 H HA 0.587 5.143 4.556 -0.000 0.000 0.348 166 H C -1.433 173.901 175.328 0.010 0.000 1.079 166 H CA -0.733 55.295 56.048 -0.033 0.000 1.198 166 H CB 1.843 31.635 29.762 0.049 0.000 1.521 166 H HN 0.556 nan 8.280 nan 0.000 0.514 167 I N 4.463 124.711 120.570 -0.536 0.000 2.321 167 I HA -0.007 4.163 4.170 -0.000 0.000 0.291 167 I C 0.093 175.875 176.117 -0.560 0.000 0.998 167 I CA -0.571 60.499 61.300 -0.383 0.000 1.227 167 I CB 1.289 39.181 38.000 -0.180 0.000 1.368 167 I HN 0.540 nan 8.210 nan 0.000 0.466 168 D N 6.422 126.656 120.400 -0.278 0.000 2.435 168 D HA 0.121 4.761 4.640 -0.000 0.000 0.230 168 D C 0.739 176.996 176.300 -0.071 0.000 1.215 168 D CA -0.165 53.775 54.000 -0.100 0.000 0.947 168 D CB 0.971 41.807 40.800 0.062 0.000 1.048 168 D HN 0.705 nan 8.370 nan 0.000 0.512 169 G N 2.558 111.321 108.800 -0.061 0.000 3.782 169 G HA2 0.333 4.292 3.960 -0.000 0.000 0.288 169 G HA3 0.333 4.292 3.960 -0.000 0.000 0.288 169 G C 1.272 176.221 174.900 0.081 0.000 1.300 169 G CA 0.205 45.300 45.100 -0.008 0.000 1.261 169 G HN 0.522 nan 8.290 nan 0.000 0.591 170 A N 1.237 124.081 122.820 0.041 0.000 1.927 170 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 170 A C 2.024 179.678 177.584 0.117 0.000 1.185 170 A CA 1.005 53.072 52.037 0.050 0.000 0.639 170 A CB -0.094 18.874 19.000 -0.053 0.000 0.820 170 A HN 0.394 nan 8.150 nan 0.000 0.451 171 R N -1.387 119.163 120.500 0.082 0.000 2.865 171 R HA 0.315 4.655 4.340 -0.000 0.000 0.370 171 R C 0.594 176.950 176.300 0.094 0.000 1.168 171 R CA -0.266 55.907 56.100 0.121 0.000 1.058 171 R CB 0.060 30.409 30.300 0.082 0.000 1.419 171 R HN 0.439 nan 8.270 nan 0.000 0.580 172 I N 0.057 120.663 120.570 0.060 0.000 2.493 172 I HA -0.155 4.015 4.170 -0.000 0.000 0.254 172 I C 1.140 177.185 176.117 -0.120 0.000 1.160 172 I CA 1.467 62.711 61.300 -0.093 0.000 1.445 172 I CB 0.026 37.953 38.000 -0.122 0.000 1.086 172 I HN 0.157 nan 8.210 nan 0.000 0.433 173 F N 0.439 120.456 119.950 0.112 0.000 2.325 173 F HA -0.075 4.452 4.527 -0.000 0.000 0.299 173 F C 2.154 178.022 175.800 0.114 0.000 1.090 173 F CA 1.239 59.288 58.000 0.081 0.000 1.392 173 F CB -0.931 38.107 39.000 0.062 0.000 1.053 173 F HN 0.149 nan 8.300 nan 0.000 0.521 174 N N 0.090 118.965 118.700 0.293 0.000 2.142 174 N HA -0.120 4.619 4.740 -0.000 0.000 0.186 174 N C 2.019 177.692 175.510 0.272 0.000 1.023 174 N CA 1.187 54.442 53.050 0.342 0.000 0.852 174 N CB -0.362 38.316 38.487 0.319 0.000 0.998 174 N HN 0.208 nan 8.380 nan 0.000 0.424 175 A N 0.098 123.000 122.820 0.138 0.000 1.877 175 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 175 A C 2.282 179.991 177.584 0.209 0.000 1.186 175 A CA 1.901 53.995 52.037 0.095 0.000 0.620 175 A CB -1.111 17.838 19.000 -0.084 0.000 0.822 175 A HN 0.298 nan 8.150 nan 0.000 0.443 176 S N -0.583 115.259 115.700 0.235 0.000 2.359 176 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 176 S C 1.911 176.608 174.600 0.163 0.000 1.035 176 S CA 1.504 59.837 58.200 0.222 0.000 1.018 176 S CB -0.419 62.855 63.200 0.123 0.000 0.876 176 S HN 0.363 nan 8.310 nan 0.000 0.448 177 I N 1.927 122.613 120.570 0.193 0.000 2.286 177 I HA -0.087 4.083 4.170 -0.000 0.000 0.248 177 I C 2.744 178.973 176.117 0.188 0.000 1.115 177 I CA 1.357 62.754 61.300 0.162 0.000 1.392 177 I CB -1.803 36.266 38.000 0.116 0.000 1.065 177 I HN 0.396 nan 8.210 nan 0.000 0.418 178 A N 0.495 123.464 122.820 0.247 0.000 1.929 178 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 178 A C 2.442 180.092 177.584 0.110 0.000 1.176 178 A CA 1.793 53.935 52.037 0.176 0.000 0.628 178 A CB -0.521 18.528 19.000 0.081 0.000 0.816 178 A HN 0.527 nan 8.150 nan 0.000 0.444 179 S N -2.463 113.307 115.700 0.117 0.000 2.486 179 S HA 0.376 4.846 4.470 -0.000 0.000 0.220 179 S C 1.531 176.160 174.600 0.047 0.000 1.011 179 S CA 1.175 59.428 58.200 0.089 0.000 0.921 179 S CB -0.074 63.210 63.200 0.140 0.000 0.785 179 S HN 1.870 nan 8.310 nan 0.000 0.517 180 G N 0.574 109.401 108.800 0.046 0.000 2.179 180 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.260 180 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.260 180 G C 0.025 174.899 174.900 -0.042 0.000 0.977 180 G CA 0.104 45.209 45.100 0.008 0.000 0.641 180 G HN 0.727 nan 8.290 nan 0.000 0.533 181 V N 2.232 122.099 119.914 -0.079 0.000 2.432 181 V HA 0.399 4.519 4.120 -0.000 0.000 0.271 181 V C -1.429 174.508 176.094 -0.260 0.000 1.046 181 V CA -1.414 60.742 62.300 -0.241 0.000 0.945 181 V CB 1.394 32.913 31.823 -0.506 0.000 0.992 181 V HN 0.104 nan 8.190 nan 0.000 0.471 182 P HA 0.040 nan 4.420 nan 0.000 0.269 182 P C 1.047 178.170 177.300 -0.296 0.000 1.209 182 P CA -0.115 62.859 63.100 -0.209 0.000 0.776 182 P CB 0.664 32.259 31.700 -0.174 0.000 0.876 183 V N 2.180 121.898 119.914 -0.328 0.000 2.594 183 V HA -0.285 3.834 4.120 -0.000 0.000 0.253 183 V C 1.727 177.625 176.094 -0.327 0.000 1.069 183 V CA 1.991 64.049 62.300 -0.404 0.000 1.082 183 V CB -1.577 29.566 31.823 -1.135 0.000 0.680 183 V HN 0.577 nan 8.190 nan 0.000 0.469 184 K N 0.189 120.396 120.400 -0.323 0.000 2.211 184 K HA -0.122 4.198 4.320 -0.000 0.000 0.203 184 K C 1.845 178.362 176.600 -0.138 0.000 1.050 184 K CA 1.588 57.771 56.287 -0.173 0.000 0.945 184 K CB -0.334 32.079 32.500 -0.144 0.000 0.732 184 K HN 0.445 nan 8.250 nan 0.000 0.451 185 E N 0.606 120.684 120.200 -0.203 0.000 2.107 185 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 185 E C 1.863 178.389 176.600 -0.125 0.000 0.982 185 E CA 1.063 57.330 56.400 -0.222 0.000 0.809 185 E CB -0.303 29.236 29.700 -0.267 0.000 0.756 185 E HN 0.425 nan 8.360 nan 0.000 0.459 186 Y N 1.150 121.443 120.300 -0.012 0.000 2.163 186 Y HA -0.078 4.472 4.550 -0.000 0.000 0.288 186 Y C 2.465 178.404 175.900 0.065 0.000 1.136 186 Y CA 0.951 59.090 58.100 0.064 0.000 1.147 186 Y CB -0.899 37.574 38.460 0.020 0.000 0.987 186 Y HN 0.020 nan 8.280 nan 0.000 0.509 187 A N -0.011 122.938 122.820 0.215 0.000 2.019 187 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 187 A C 2.552 180.159 177.584 0.038 0.000 1.164 187 A CA 1.524 53.660 52.037 0.164 0.000 0.644 187 A CB -1.430 17.734 19.000 0.273 0.000 0.805 187 A HN 0.471 nan 8.150 nan 0.000 0.449 188 G N -2.019 106.724 108.800 -0.094 0.000 2.470 188 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.220 188 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.220 188 G C 0.937 175.649 174.900 -0.314 0.000 1.121 188 G CA 0.871 45.813 45.100 -0.263 0.000 0.766 188 G HN 0.574 nan 8.290 nan 0.000 0.553 189 Y N 0.560 120.881 120.300 0.035 0.000 2.625 189 Y HA 0.644 5.194 4.550 0.000 0.000 0.285 189 Y C 0.972 176.879 175.900 0.012 0.000 1.168 189 Y CA -0.662 57.452 58.100 0.023 0.000 1.250 189 Y CB 0.051 38.530 38.460 0.032 0.000 1.130 189 Y HN 0.278 nan 8.280 nan 0.000 0.526 190 A N -0.862 122.019 122.820 0.102 0.000 2.515 190 A HA 0.466 4.786 4.320 -0.000 0.000 0.296 190 A C 0.206 177.787 177.584 -0.006 0.000 1.094 190 A CA -0.600 51.462 52.037 0.041 0.000 0.718 190 A CB 1.158 20.177 19.000 0.031 0.000 1.307 190 A HN 0.150 nan 8.150 nan 0.000 0.408 191 D N 0.201 120.567 120.400 -0.057 0.000 2.213 191 D HA 0.051 4.691 4.640 -0.000 0.000 0.205 191 D C 0.641 176.842 176.300 -0.166 0.000 0.961 191 D CA 1.920 55.860 54.000 -0.100 0.000 0.853 191 D CB 0.318 41.036 40.800 -0.136 0.000 0.967 191 D HN 0.647 nan 8.370 nan 0.000 0.496 192 S N -0.432 115.206 115.700 -0.103 0.000 2.579 192 S HA 0.614 5.084 4.470 -0.000 0.000 0.272 192 S C -0.873 173.739 174.600 0.021 0.000 1.141 192 S CA -0.829 57.336 58.200 -0.058 0.000 0.843 192 S CB 2.766 65.875 63.200 -0.152 0.000 1.122 192 S HN -0.145 nan 8.310 nan 0.000 0.468 193 V N 2.697 122.621 119.914 0.015 0.000 2.808 193 V HA 0.633 4.753 4.120 -0.000 0.000 0.308 193 V C -0.809 175.271 176.094 -0.023 0.000 1.099 193 V CA -0.596 61.638 62.300 -0.111 0.000 0.920 193 V CB 2.020 33.775 31.823 -0.115 0.000 1.014 193 V HN 1.014 nan 8.190 nan 0.000 0.425 194 M N 6.468 126.059 119.600 -0.014 0.000 2.294 194 M HA 0.693 5.173 4.480 -0.000 0.000 0.335 194 M C -1.695 174.651 176.300 0.078 0.000 1.079 194 M CA -0.592 54.748 55.300 0.066 0.000 0.982 194 M CB 1.351 34.056 32.600 0.175 0.000 1.651 194 M HN 0.721 nan 8.290 nan 0.000 0.437 195 F N 2.857 122.760 119.950 -0.078 0.000 2.588 195 F HA 0.730 5.256 4.527 -0.000 0.000 0.310 195 F C -1.460 174.384 175.800 0.074 0.000 1.082 195 F CA -1.117 56.892 58.000 0.016 0.000 0.929 195 F CB 0.589 39.645 39.000 0.093 0.000 1.254 195 F HN 0.460 nan 8.300 nan 0.000 0.455 196 C N 3.599 123.002 119.300 0.172 0.000 2.401 196 C HA 0.492 4.952 4.460 -0.000 0.000 0.365 196 C C 1.430 176.525 174.990 0.175 0.000 1.250 196 C CA -0.409 58.642 59.018 0.054 0.000 2.131 196 C CB 0.818 28.584 27.740 0.045 0.000 2.445 196 C HN 1.009 nan 8.230 nan 0.000 0.550 197 L N 2.020 123.287 121.223 0.075 0.000 2.609 197 L HA 0.093 4.433 4.340 -0.000 0.000 0.230 197 L C 1.444 178.369 176.870 0.091 0.000 1.087 197 L CA 0.367 55.288 54.840 0.135 0.000 0.874 197 L CB -0.253 41.883 42.059 0.127 0.000 1.114 197 L HN 0.805 nan 8.230 nan 0.000 0.488 201 L N 0.897 122.163 121.223 0.071 0.000 2.552 201 L HA 0.139 4.479 4.340 -0.000 0.000 0.227 201 L C 1.584 178.473 176.870 0.031 0.000 1.146 201 L CA 0.425 55.288 54.840 0.038 0.000 0.858 201 L CB -0.220 41.868 42.059 0.048 0.000 0.969 201 L HN 0.389 nan 8.230 nan 0.000 0.451 202 C N -0.353 118.968 119.300 0.036 0.000 4.593 202 C HA -0.193 4.267 4.460 -0.000 0.000 0.263 202 C C 1.463 176.468 174.990 0.024 0.000 1.378 202 C CA -0.180 58.853 59.018 0.025 0.000 1.666 202 C CB -2.744 25.010 27.740 0.025 0.000 1.603 202 C HN 0.617 nan 8.230 nan 0.000 0.704 203 A N 1.487 124.329 122.820 0.037 0.000 2.386 203 A HA 0.558 4.878 4.320 -0.000 0.000 0.248 203 A C 0.019 177.625 177.584 0.036 0.000 1.082 203 A CA -0.135 51.928 52.037 0.042 0.000 0.789 203 A CB 0.402 19.443 19.000 0.069 0.000 1.025 203 A HN 0.360 nan 8.150 nan 0.000 0.490 204 P HA 0.016 nan 4.420 nan 0.000 0.220 204 P C 0.008 177.330 177.300 0.036 0.000 1.152 204 P CA 1.036 64.153 63.100 0.028 0.000 0.812 204 P CB 0.098 31.814 31.700 0.027 0.000 0.792 205 V N -1.406 118.549 119.914 0.068 0.000 2.932 205 V HA 0.688 4.808 4.120 -0.000 0.000 0.307 205 V C 0.001 176.168 176.094 0.121 0.000 1.147 205 V CA -0.088 62.257 62.300 0.074 0.000 0.951 205 V CB 1.284 33.162 31.823 0.092 0.000 1.031 205 V HN 0.487 nan 8.190 nan 0.000 0.426 206 G N 3.115 111.908 108.800 -0.011 0.000 2.619 206 G HA2 0.235 4.195 3.960 -0.000 0.000 0.686 206 G HA3 0.235 4.195 3.960 -0.000 0.000 0.686 206 G C -0.642 174.164 174.900 -0.157 0.000 1.256 206 G CA -0.125 44.875 45.100 -0.168 0.000 0.826 206 G HN 1.068 nan 8.290 nan 0.000 0.619 207 S N -1.817 113.674 115.700 -0.349 0.000 2.720 207 S HA 0.886 5.356 4.470 -0.000 0.000 0.287 207 S C -0.586 173.754 174.600 -0.433 0.000 1.168 207 S CA -0.322 57.669 58.200 -0.349 0.000 0.832 207 S CB 2.292 65.326 63.200 -0.277 0.000 1.166 207 S HN 1.528 nan 8.310 nan 0.000 0.493 208 V N 1.239 120.780 119.914 -0.621 0.000 2.841 208 V HA 0.598 4.718 4.120 -0.000 0.000 0.310 208 V C -1.088 174.815 176.094 -0.318 0.000 1.090 208 V CA -0.669 61.359 62.300 -0.453 0.000 0.930 208 V CB 1.977 33.498 31.823 -0.504 0.000 1.014 208 V HN 0.667 nan 8.190 nan 0.000 0.425 209 V N 4.152 124.013 119.914 -0.088 0.000 2.459 209 V HA 0.700 4.820 4.120 -0.000 0.000 0.295 209 V C -0.230 175.931 176.094 0.111 0.000 1.029 209 V CA -0.586 61.742 62.300 0.048 0.000 0.874 209 V CB 1.882 33.772 31.823 0.110 0.000 0.985 209 V HN 0.785 nan 8.190 nan 0.000 0.438 210 V N 1.696 121.681 119.914 0.118 0.000 2.769 210 V HA 1.151 5.271 4.120 -0.000 0.000 0.312 210 V C 0.145 176.348 176.094 0.182 0.000 1.061 210 V CA 0.142 62.521 62.300 0.132 0.000 0.931 210 V CB 1.304 33.150 31.823 0.038 0.000 1.010 210 V HN 1.257 nan 8.190 nan 0.000 0.433 211 G N 1.659 110.583 108.800 0.206 0.000 2.335 211 G HA2 0.373 4.333 3.960 -0.000 0.000 0.291 211 G HA3 0.373 4.333 3.960 -0.000 0.000 0.291 211 G C -1.841 173.179 174.900 0.200 0.000 1.261 211 G CA -0.626 44.580 45.100 0.177 0.000 0.871 211 G HN 0.740 nan 8.290 nan 0.000 0.491 212 D N 0.309 120.821 120.400 0.188 0.000 2.357 212 D HA 0.491 5.131 4.640 -0.000 0.000 0.242 212 D C 1.915 178.330 176.300 0.193 0.000 1.153 212 D CA 0.424 54.522 54.000 0.164 0.000 0.918 212 D CB 0.851 41.731 40.800 0.133 0.000 1.181 212 D HN 0.746 nan 8.370 nan 0.000 0.435 213 R N 1.842 122.417 120.500 0.125 0.000 2.096 213 R HA -0.188 4.151 4.340 -0.000 0.000 0.240 213 R C 1.438 177.787 176.300 0.082 0.000 1.139 213 R CA 2.419 58.575 56.100 0.093 0.000 0.952 213 R CB -1.622 28.717 30.300 0.066 0.000 0.854 213 R HN 0.800 nan 8.270 nan 0.000 0.436 214 D N -0.687 119.769 120.400 0.093 0.000 2.117 214 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 214 D C 1.889 178.233 176.300 0.074 0.000 0.987 214 D CA 1.409 55.452 54.000 0.071 0.000 0.829 214 D CB -0.695 40.152 40.800 0.077 0.000 0.961 214 D HN 0.505 nan 8.370 nan 0.000 0.460 215 F N 1.561 121.510 119.950 -0.003 0.000 2.102 215 F HA -0.102 4.424 4.527 -0.000 0.000 0.298 215 F C 2.189 177.955 175.800 -0.056 0.000 1.105 215 F CA 1.001 58.976 58.000 -0.041 0.000 1.239 215 F CB -0.154 38.828 39.000 -0.029 0.000 0.991 215 F HN -0.198 nan 8.300 nan 0.000 0.474 216 I N 0.933 121.419 120.570 -0.139 0.000 2.286 216 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 216 I C 2.405 178.384 176.117 -0.230 0.000 1.115 216 I CA 1.608 62.764 61.300 -0.240 0.000 1.392 216 I CB -1.427 36.581 38.000 0.014 0.000 1.065 216 I HN 0.397 nan 8.210 nan 0.000 0.418 217 E N 1.045 121.164 120.200 -0.135 0.000 2.077 217 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 217 E C 2.376 178.882 176.600 -0.158 0.000 0.989 217 E CA 1.076 57.412 56.400 -0.107 0.000 0.800 217 E CB 0.079 29.747 29.700 -0.054 0.000 0.746 217 E HN 0.369 nan 8.360 nan 0.000 0.452 218 R N -0.143 120.233 120.500 -0.207 0.000 2.075 218 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 218 R C 2.386 178.509 176.300 -0.295 0.000 1.126 218 R CA 1.031 57.001 56.100 -0.217 0.000 0.963 218 R CB -0.264 29.916 30.300 -0.200 0.000 0.858 218 R HN 0.174 nan 8.270 nan 0.000 0.435 219 A N 1.045 123.574 122.820 -0.484 0.000 1.969 219 A HA -0.157 4.162 4.320 -0.000 0.000 0.218 219 A C 2.114 179.540 177.584 -0.263 0.000 1.169 219 A CA 1.085 52.844 52.037 -0.463 0.000 0.635 219 A CB -0.382 18.191 19.000 -0.710 0.000 0.810 219 A HN 0.202 nan 8.150 nan 0.000 0.445 220 R N -0.233 120.139 120.500 -0.213 0.000 2.090 220 R HA -0.083 4.257 4.340 -0.000 0.000 0.228 220 R C 2.190 178.425 176.300 -0.109 0.000 1.110 220 R CA 1.653 57.675 56.100 -0.130 0.000 0.973 220 R CB -0.191 30.052 30.300 -0.095 0.000 0.869 220 R HN 0.517 nan 8.270 nan 0.000 0.440 221 K N -0.246 120.084 120.400 -0.117 0.000 2.103 221 K HA -0.037 4.283 4.320 -0.000 0.000 0.204 221 K C 1.835 178.381 176.600 -0.091 0.000 1.052 221 K CA 1.082 57.314 56.287 -0.092 0.000 0.945 221 K CB -0.019 32.430 32.500 -0.085 0.000 0.722 221 K HN 0.213 nan 8.250 nan 0.000 0.443 222 A N 1.573 124.325 122.820 -0.114 0.000 1.898 222 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 222 A C 2.114 179.645 177.584 -0.089 0.000 1.181 222 A CA 1.411 53.388 52.037 -0.102 0.000 0.620 222 A CB -0.551 18.373 19.000 -0.127 0.000 0.819 222 A HN 0.352 nan 8.150 nan 0.000 0.442 223 R N -0.420 120.019 120.500 -0.100 0.000 2.105 223 R HA -0.213 4.127 4.340 -0.000 0.000 0.239 223 R C 2.135 178.397 176.300 -0.064 0.000 1.135 223 R CA 2.015 58.064 56.100 -0.085 0.000 0.967 223 R CB -0.183 30.063 30.300 -0.089 0.000 0.861 223 R HN 0.370 nan 8.270 nan 0.000 0.442 224 K N 0.630 120.993 120.400 -0.062 0.000 2.026 224 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 224 K C 2.064 178.637 176.600 -0.045 0.000 1.048 224 K CA 1.809 58.065 56.287 -0.050 0.000 0.929 224 K CB -0.266 32.201 32.500 -0.054 0.000 0.713 224 K HN 0.173 nan 8.250 nan 0.000 0.439 225 M N -0.035 119.537 119.600 -0.048 0.000 2.117 225 M HA -0.138 4.342 4.480 -0.000 0.000 0.262 225 M C 1.426 177.705 176.300 -0.035 0.000 1.065 225 M CA 1.603 56.879 55.300 -0.040 0.000 1.114 225 M CB -0.033 32.542 32.600 -0.042 0.000 1.361 225 M HN 0.159 nan 8.290 nan 0.000 0.408 226 L N -0.573 120.626 121.223 -0.041 0.000 2.465 226 L HA 0.068 4.408 4.340 -0.000 0.000 0.224 226 L C 1.368 178.219 176.870 -0.032 0.000 1.145 226 L CA 0.666 55.485 54.840 -0.036 0.000 0.834 226 L CB -0.600 41.434 42.059 -0.042 0.000 0.944 226 L HN 0.718 nan 8.230 nan 0.000 0.451 227 G N -0.412 108.368 108.800 -0.033 0.000 2.134 227 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.209 227 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.209 227 G C 0.706 175.590 174.900 -0.028 0.000 0.993 227 G CA -0.072 45.013 45.100 -0.026 0.000 0.669 227 G HN 0.434 nan 8.290 nan 0.000 0.519 228 G N 0.098 108.874 108.800 -0.039 0.000 3.042 228 G HA2 0.470 4.430 3.960 -0.000 0.000 0.212 228 G HA3 0.470 4.430 3.960 -0.000 0.000 0.212 228 G C 0.918 175.804 174.900 -0.023 0.000 1.166 228 G CA 0.846 45.919 45.100 -0.046 0.000 0.767 228 G HN 1.302 nan 8.290 nan 0.000 0.546 229 G N 1.060 109.851 108.800 -0.015 0.000 2.519 229 G HA2 0.463 4.423 3.960 -0.000 0.000 0.306 229 G HA3 0.463 4.423 3.960 -0.000 0.000 0.306 229 G C 0.186 175.098 174.900 0.021 0.000 0.965 229 G CA -0.411 44.690 45.100 0.001 0.000 1.291 229 G HN 0.227 nan 8.290 nan 0.000 0.450 230 M N 1.227 120.856 119.600 0.048 0.000 2.363 230 M HA 0.478 4.958 4.480 -0.000 0.000 0.280 230 M C 1.227 177.565 176.300 0.064 0.000 1.182 230 M CA -0.918 54.418 55.300 0.059 0.000 0.974 230 M CB 1.126 33.780 32.600 0.089 0.000 1.452 230 M HN 0.274 nan 8.290 nan 0.000 0.507 231 R N 0.542 121.078 120.500 0.060 0.000 1.741 231 R HA 0.150 4.490 4.340 -0.000 0.000 0.135 231 R C 0.477 176.808 176.300 0.051 0.000 2.034 231 R CA 0.597 56.734 56.100 0.062 0.000 1.732 231 R CB -0.826 29.506 30.300 0.054 0.000 1.201 231 R HN 0.500 nan 8.270 nan 0.000 0.485 232 Q N 1.411 121.232 119.800 0.035 0.000 3.179 232 Q HA 0.274 4.614 4.340 -0.000 0.000 0.328 232 Q C 0.383 176.389 176.000 0.009 0.000 1.336 232 Q CA 0.043 55.856 55.803 0.016 0.000 0.939 232 Q CB 0.256 28.998 28.738 0.007 0.000 1.658 232 Q HN 0.434 nan 8.270 nan 0.000 0.486 233 A N 0.017 122.847 122.820 0.017 0.000 2.239 233 A HA 0.043 4.363 4.320 -0.000 0.000 0.209 233 A C 1.954 179.479 177.584 -0.099 0.000 1.171 233 A CA 0.877 52.918 52.037 0.007 0.000 0.768 233 A CB -0.302 18.753 19.000 0.092 0.000 0.790 233 A HN 0.607 nan 8.150 nan 0.000 0.478 234 G N -0.434 108.314 108.800 -0.087 0.000 2.462 234 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.220 234 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.220 234 G C 1.385 176.224 174.900 -0.102 0.000 1.121 234 G CA 1.150 46.182 45.100 -0.115 0.000 0.758 234 G HN 0.315 nan 8.290 nan 0.000 0.559 235 V N 0.802 120.679 119.914 -0.062 0.000 2.343 235 V HA -0.151 3.969 4.120 -0.000 0.000 0.247 235 V C 2.866 178.930 176.094 -0.050 0.000 1.051 235 V CA 1.546 63.821 62.300 -0.041 0.000 1.036 235 V CB -0.335 31.479 31.823 -0.015 0.000 0.654 235 V HN 0.382 nan 8.190 nan 0.000 0.451 236 L N -0.119 121.067 121.223 -0.062 0.000 2.095 236 L HA -0.022 4.318 4.340 -0.000 0.000 0.204 236 L C 2.714 179.484 176.870 -0.168 0.000 1.080 236 L CA 1.294 56.107 54.840 -0.046 0.000 0.759 236 L CB -0.837 41.271 42.059 0.081 0.000 0.914 236 L HN 0.329 nan 8.230 nan 0.000 0.439 237 A N 0.358 122.963 122.820 -0.358 0.000 2.019 237 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 237 A C 2.539 180.015 177.584 -0.181 0.000 1.164 237 A CA 1.591 53.383 52.037 -0.409 0.000 0.644 237 A CB -0.550 18.173 19.000 -0.460 0.000 0.805 237 A HN 0.397 nan 8.150 nan 0.000 0.449 238 A N -0.073 122.675 122.820 -0.120 0.000 1.902 238 A HA 0.128 4.448 4.320 -0.000 0.000 0.217 238 A C 2.469 180.028 177.584 -0.042 0.000 1.181 238 A CA 2.073 54.070 52.037 -0.066 0.000 0.623 238 A CB -0.909 18.062 19.000 -0.049 0.000 0.818 238 A HN 1.052 nan 8.150 nan 0.000 0.443 239 A N -0.695 122.104 122.820 -0.035 0.000 1.968 239 A HA 0.221 4.541 4.320 -0.000 0.000 0.217 239 A C 2.346 179.932 177.584 0.005 0.000 1.169 239 A CA 1.634 53.666 52.037 -0.008 0.000 0.638 239 A CB -1.185 17.818 19.000 0.005 0.000 0.812 239 A HN 0.692 nan 8.150 nan 0.000 0.446 240 G N 0.145 108.943 108.800 -0.004 0.000 2.422 240 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.218 240 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.218 240 G C 1.492 176.417 174.900 0.042 0.000 1.146 240 G CA 1.085 46.208 45.100 0.037 0.000 0.769 240 G HN 0.472 nan 8.290 nan 0.000 0.547 241 I N 0.374 120.948 120.570 0.007 0.000 2.226 241 I HA -0.118 4.052 4.170 -0.000 0.000 0.245 241 I C 2.591 178.714 176.117 0.010 0.000 1.100 241 I CA 0.800 62.110 61.300 0.017 0.000 1.374 241 I CB -0.137 37.861 38.000 -0.004 0.000 1.057 241 I HN 0.152 nan 8.210 nan 0.000 0.413 242 I N 0.601 121.171 120.570 -0.000 0.000 2.315 242 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 242 I C 2.782 178.891 176.117 -0.013 0.000 1.117 242 I CA 1.125 62.420 61.300 -0.008 0.000 1.404 242 I CB -0.417 37.578 38.000 -0.008 0.000 1.071 242 I HN 0.159 nan 8.210 nan 0.000 0.419 243 A N 0.784 123.605 122.820 0.001 0.000 1.883 243 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 243 A C 2.347 179.897 177.584 -0.057 0.000 1.186 243 A CA 1.501 53.534 52.037 -0.006 0.000 0.624 243 A CB -0.837 18.188 19.000 0.041 0.000 0.822 243 A HN 0.388 nan 8.150 nan 0.000 0.444 244 L N -0.356 120.852 121.223 -0.025 0.000 2.109 244 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 244 L C 2.927 179.722 176.870 -0.125 0.000 1.086 244 L CA 1.939 56.723 54.840 -0.094 0.000 0.760 244 L CB -0.365 41.730 42.059 0.061 0.000 0.910 244 L HN 0.716 nan 8.230 nan 0.000 0.437 245 T N -4.593 109.925 114.554 -0.060 0.000 3.044 245 T HA -0.027 4.323 4.350 -0.000 0.000 0.255 245 T C 1.583 176.248 174.700 -0.058 0.000 1.073 245 T CA 0.320 62.389 62.100 -0.052 0.000 1.125 245 T CB 0.179 69.034 68.868 -0.022 0.000 0.908 245 T HN 0.222 nan 8.240 nan 0.000 0.480 246 K N -0.386 119.978 120.400 -0.059 0.000 2.450 246 K HA 0.368 4.688 4.320 -0.000 0.000 0.206 246 K C 0.875 177.440 176.600 -0.058 0.000 1.148 246 K CA -0.198 56.059 56.287 -0.051 0.000 1.014 246 K CB 0.641 33.122 32.500 -0.033 0.000 0.966 246 K HN 0.197 nan 8.250 nan 0.000 0.566 247 M N 0.524 120.078 119.600 -0.077 0.000 2.333 247 M HA 0.117 4.597 4.480 -0.000 0.000 0.257 247 M C 1.542 177.782 176.300 -0.101 0.000 1.078 247 M CA 0.404 55.662 55.300 -0.071 0.000 1.005 247 M CB 0.235 32.807 32.600 -0.047 0.000 1.444 247 M HN -0.165 nan 8.290 nan 0.000 0.496 248 V N 0.717 120.540 119.914 -0.153 0.000 2.346 248 V HA -0.186 3.933 4.120 -0.000 0.000 0.244 248 V C 1.831 177.875 176.094 -0.083 0.000 1.037 248 V CA 1.709 63.907 62.300 -0.170 0.000 1.029 248 V CB -0.393 31.258 31.823 -0.287 0.000 0.663 248 V HN 0.290 nan 8.190 nan 0.000 0.454 249 D N 0.790 121.148 120.400 -0.071 0.000 2.123 249 D HA -0.205 4.435 4.640 -0.000 0.000 0.196 249 D C 2.214 178.475 176.300 -0.064 0.000 0.992 249 D CA 1.600 55.569 54.000 -0.052 0.000 0.833 249 D CB -0.354 40.421 40.800 -0.042 0.000 0.954 249 D HN 0.579 nan 8.370 nan 0.000 0.455 250 R N 0.829 121.291 120.500 -0.064 0.000 2.328 250 R HA 0.028 4.367 4.340 -0.000 0.000 0.207 250 R C 2.018 178.259 176.300 -0.097 0.000 1.056 250 R CA 0.415 56.476 56.100 -0.066 0.000 1.016 250 R CB -0.622 29.650 30.300 -0.046 0.000 0.872 250 R HN 0.186 nan 8.270 nan 0.000 0.471 251 L N 0.927 122.075 121.223 -0.126 0.000 2.261 251 L HA -0.166 4.174 4.340 -0.000 0.000 0.216 251 L C 3.119 179.731 176.870 -0.431 0.000 1.114 251 L CA 1.865 56.574 54.840 -0.218 0.000 0.777 251 L CB -0.799 41.146 42.059 -0.190 0.000 0.910 251 L HN 0.494 nan 8.230 nan 0.000 0.440 252 K N 0.468 120.689 120.400 -0.297 0.000 2.152 252 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 252 K C 2.135 178.663 176.600 -0.119 0.000 1.048 252 K CA 1.781 57.932 56.287 -0.227 0.000 0.933 252 K CB -1.411 31.036 32.500 -0.089 0.000 0.721 252 K HN 0.559 nan 8.250 nan 0.000 0.447 253 E N 1.955 122.099 120.200 -0.095 0.000 2.106 253 E HA -0.197 4.152 4.350 -0.000 0.000 0.192 253 E C 1.982 178.569 176.600 -0.021 0.000 0.984 253 E CA 1.327 57.699 56.400 -0.048 0.000 0.806 253 E CB -0.621 29.050 29.700 -0.048 0.000 0.750 253 E HN 0.732 nan 8.360 nan 0.000 0.458 254 D N -0.306 120.075 120.400 -0.032 0.000 2.144 254 D HA -0.094 4.545 4.640 -0.000 0.000 0.200 254 D C 1.773 178.171 176.300 0.163 0.000 0.978 254 D CA 1.294 55.322 54.000 0.047 0.000 0.833 254 D CB -0.463 40.380 40.800 0.071 0.000 0.961 254 D HN 0.763 nan 8.370 nan 0.000 0.470 255 H N 0.248 119.337 119.070 0.031 0.000 2.357 255 H HA -0.043 4.513 4.556 -0.000 0.000 0.301 255 H C 2.394 177.744 175.328 0.037 0.000 1.082 255 H CA 1.273 57.342 56.048 0.036 0.000 1.342 255 H CB 0.231 30.017 29.762 0.038 0.000 1.389 255 H HN 0.245 nan 8.280 nan 0.000 0.511 256 E N 1.792 122.084 120.200 0.153 0.000 2.110 256 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 256 E C 1.653 178.315 176.600 0.103 0.000 0.988 256 E CA 1.426 57.886 56.400 0.100 0.000 0.804 256 E CB -0.826 28.900 29.700 0.042 0.000 0.745 256 E HN 0.660 nan 8.360 nan 0.000 0.458 257 N N -0.244 118.502 118.700 0.077 0.000 2.188 257 N HA 0.026 4.766 4.740 -0.000 0.000 0.184 257 N C 2.226 177.811 175.510 0.125 0.000 1.018 257 N CA 0.948 54.045 53.050 0.080 0.000 0.858 257 N CB -0.097 38.405 38.487 0.024 0.000 0.989 257 N HN 0.461 nan 8.380 nan 0.000 0.426 258 A N 1.465 124.346 122.820 0.102 0.000 1.930 258 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 258 A C 2.084 179.705 177.584 0.062 0.000 1.175 258 A CA 0.995 53.074 52.037 0.071 0.000 0.627 258 A CB -0.432 18.603 19.000 0.059 0.000 0.815 258 A HN 0.207 nan 8.150 nan 0.000 0.443 259 R N -1.755 118.797 120.500 0.087 0.000 2.075 259 R HA -0.137 4.203 4.340 -0.000 0.000 0.232 259 R C 1.932 178.284 176.300 0.086 0.000 1.126 259 R CA 1.746 57.886 56.100 0.068 0.000 0.963 259 R CB -0.460 29.888 30.300 0.081 0.000 0.858 259 R HN 0.437 nan 8.270 nan 0.000 0.435 260 F N 1.190 121.134 119.950 -0.011 0.000 2.102 260 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 260 F C 1.960 177.741 175.800 -0.032 0.000 1.105 260 F CA 1.508 59.499 58.000 -0.015 0.000 1.239 260 F CB -0.502 38.494 39.000 -0.007 0.000 0.991 260 F HN 0.105 nan 8.300 nan 0.000 0.474 261 L N 0.667 121.944 121.223 0.090 0.000 2.012 261 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 261 L C 2.423 179.196 176.870 -0.162 0.000 1.073 261 L CA 2.271 57.086 54.840 -0.043 0.000 0.748 261 L CB -1.409 40.647 42.059 -0.005 0.000 0.891 261 L HN 0.161 nan 8.230 nan 0.000 0.431 262 A N -0.650 122.099 122.820 -0.118 0.000 1.877 262 A HA -0.152 4.167 4.320 -0.000 0.000 0.216 262 A C 2.275 179.768 177.584 -0.152 0.000 1.186 262 A CA 1.909 53.865 52.037 -0.134 0.000 0.620 262 A CB -0.935 18.015 19.000 -0.083 0.000 0.822 262 A HN 0.500 nan 8.150 nan 0.000 0.443 263 L N -0.578 120.550 121.223 -0.157 0.000 2.012 263 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 263 L C 2.571 179.305 176.870 -0.228 0.000 1.073 263 L CA 1.521 56.257 54.840 -0.174 0.000 0.748 263 L CB -0.409 41.545 42.059 -0.175 0.000 0.891 263 L HN 0.266 nan 8.230 nan 0.000 0.431 264 K N 0.068 120.267 120.400 -0.335 0.000 2.097 264 K HA -0.068 4.251 4.320 -0.000 0.000 0.205 264 K C 2.095 178.573 176.600 -0.203 0.000 1.050 264 K CA 1.113 57.210 56.287 -0.315 0.000 0.938 264 K CB -0.362 31.875 32.500 -0.439 0.000 0.718 264 K HN 0.322 nan 8.250 nan 0.000 0.442 265 L N 0.886 121.983 121.223 -0.209 0.000 2.093 265 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 265 L C 2.502 179.315 176.870 -0.096 0.000 1.085 265 L CA 1.008 55.748 54.840 -0.166 0.000 0.755 265 L CB -0.340 41.525 42.059 -0.322 0.000 0.904 265 L HN 0.067 nan 8.230 nan 0.000 0.435 266 K N 0.912 121.238 120.400 -0.123 0.000 2.057 266 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 266 K C 2.159 178.681 176.600 -0.131 0.000 1.049 266 K CA 1.969 58.193 56.287 -0.105 0.000 0.931 266 K CB -0.364 32.080 32.500 -0.093 0.000 0.714 266 K HN 0.277 nan 8.250 nan 0.000 0.440 267 E N 0.773 120.891 120.200 -0.137 0.000 2.160 267 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 267 E C 2.012 178.511 176.600 -0.168 0.000 0.991 267 E CA 1.715 58.036 56.400 -0.131 0.000 0.810 267 E CB -0.806 28.820 29.700 -0.124 0.000 0.742 267 E HN 0.506 nan 8.360 nan 0.000 0.466 268 I N -1.297 119.141 120.570 -0.221 0.000 2.439 268 I HA 0.150 4.319 4.170 -0.000 0.000 0.251 268 I C 2.196 177.845 176.117 -0.780 0.000 1.139 268 I CA 1.183 62.256 61.300 -0.379 0.000 1.438 268 I CB 0.399 38.226 38.000 -0.288 0.000 1.085 268 I HN 0.511 nan 8.210 nan 0.000 0.427 269 G N -1.134 107.270 108.800 -0.661 0.000 2.273 269 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.162 269 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.162 269 G C -0.037 174.586 174.900 -0.462 0.000 1.006 269 G CA -0.724 44.013 45.100 -0.605 0.000 0.704 269 G HN 0.105 nan 8.290 nan 0.000 0.487 270 Y N 1.790 121.848 120.300 -0.402 0.000 2.379 270 Y HA 0.483 5.032 4.550 -0.000 0.000 0.337 270 Y C 1.297 177.141 175.900 -0.094 0.000 1.238 270 Y CA 0.536 58.550 58.100 -0.144 0.000 1.405 270 Y CB 1.110 39.467 38.460 -0.172 0.000 1.310 270 Y HN 0.054 nan 8.280 nan 0.000 0.569 271 S N 2.563 118.348 115.700 0.142 0.000 3.072 271 S HA 0.416 4.885 4.470 -0.000 0.000 0.306 271 S C -0.579 174.033 174.600 0.020 0.000 1.207 271 S CA -0.606 57.625 58.200 0.052 0.000 1.008 271 S CB -1.055 62.168 63.200 0.038 0.000 1.390 271 S HN 0.472 nan 8.310 nan 0.000 0.523 272 V N 0.630 120.540 119.914 -0.007 0.000 3.130 272 V HA 0.689 4.809 4.120 -0.000 0.000 0.310 272 V C -0.993 175.078 176.094 -0.038 0.000 1.158 272 V CA -1.177 61.100 62.300 -0.038 0.000 1.029 272 V CB 2.298 34.075 31.823 -0.077 0.000 1.057 272 V HN 0.436 nan 8.190 nan 0.000 0.436 273 N N 2.449 121.125 118.700 -0.040 0.000 2.682 273 N HA 0.406 5.146 4.740 -0.000 0.000 0.252 273 N C -2.408 173.078 175.510 -0.039 0.000 1.081 273 N CA -1.254 51.774 53.050 -0.035 0.000 0.844 273 N CB 1.937 40.407 38.487 -0.027 0.000 1.167 273 N HN 0.479 nan 8.380 nan 0.000 0.523 274 P HA -0.181 nan 4.420 nan 0.000 0.219 274 P C 1.402 178.684 177.300 -0.031 0.000 1.146 274 P CA 1.131 64.204 63.100 -0.044 0.000 0.808 274 P CB 0.407 32.077 31.700 -0.050 0.000 0.779 275 E N -0.291 119.893 120.200 -0.027 0.000 2.268 275 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 275 E C 0.585 177.173 176.600 -0.021 0.000 0.995 275 E CA 1.286 57.674 56.400 -0.021 0.000 0.836 275 E CB -0.843 28.846 29.700 -0.018 0.000 0.763 275 E HN 0.267 nan 8.360 nan 0.000 0.491 276 D N 0.807 121.193 120.400 -0.024 0.000 2.350 276 D HA 0.067 4.707 4.640 -0.000 0.000 0.213 276 D C 0.082 176.365 176.300 -0.029 0.000 1.031 276 D CA 0.120 54.106 54.000 -0.024 0.000 0.861 276 D CB 0.681 41.468 40.800 -0.022 0.000 0.926 276 D HN -0.003 nan 8.370 nan 0.000 0.520 277 V N 2.316 122.210 119.914 -0.033 0.000 2.356 277 V HA 0.117 4.237 4.120 -0.000 0.000 0.258 277 V C 1.103 177.166 176.094 -0.053 0.000 1.065 277 V CA 0.072 62.347 62.300 -0.042 0.000 0.935 277 V CB 1.212 33.014 31.823 -0.035 0.000 1.061 277 V HN -0.105 nan 8.190 nan 0.000 0.484 278 K N 2.150 122.498 120.400 -0.087 0.000 2.412 278 K HA 0.195 4.514 4.320 -0.000 0.000 0.202 278 K C 1.037 177.443 176.600 -0.323 0.000 1.102 278 K CA 0.549 56.763 56.287 -0.121 0.000 1.027 278 K CB 1.257 33.712 32.500 -0.075 0.000 0.931 278 K HN 0.799 nan 8.250 nan 0.000 0.557 279 T N -0.716 113.608 114.554 -0.382 0.000 2.511 279 T HA 0.125 4.475 4.350 -0.000 0.000 0.209 279 T C 0.621 175.123 174.700 -0.329 0.000 0.805 279 T CA -0.372 61.242 62.100 -0.808 0.000 1.241 279 T CB 0.033 68.649 68.868 -0.420 0.000 1.785 279 T HN -0.039 nan 8.240 nan 0.000 0.492 280 N N 0.610 119.288 118.700 -0.037 0.000 2.327 280 N HA 0.219 4.959 4.740 -0.000 0.000 0.231 280 N C -0.322 175.223 175.510 0.058 0.000 1.130 280 N CA -0.313 52.806 53.050 0.116 0.000 0.845 280 N CB -0.371 38.243 38.487 0.211 0.000 1.073 280 N HN 0.604 nan 8.380 nan 0.000 0.496 281 M N 0.133 119.739 119.600 0.010 0.000 2.518 281 M HA 0.460 4.940 4.480 -0.000 0.000 0.300 281 M C -1.349 174.944 176.300 -0.011 0.000 1.175 281 M CA -0.991 54.314 55.300 0.008 0.000 0.890 281 M CB 3.104 35.708 32.600 0.005 0.000 1.710 281 M HN -0.297 nan 8.290 nan 0.000 0.453 282 V N 3.750 123.655 119.914 -0.015 0.000 2.577 282 V HA 0.478 4.598 4.120 -0.000 0.000 0.303 282 V C -0.643 175.429 176.094 -0.037 0.000 1.042 282 V CA -0.742 61.535 62.300 -0.039 0.000 0.872 282 V CB 2.165 33.947 31.823 -0.068 0.000 0.998 282 V HN 0.642 nan 8.190 nan 0.000 0.423 283 I N 5.488 126.037 120.570 -0.036 0.000 2.331 283 I HA 0.444 4.614 4.170 -0.000 0.000 0.292 283 I C -0.257 175.835 176.117 -0.041 0.000 0.998 283 I CA -0.234 61.049 61.300 -0.029 0.000 1.267 283 I CB 1.492 39.480 38.000 -0.020 0.000 1.386 283 I HN 0.499 nan 8.210 nan 0.000 0.476 284 L N 6.870 128.072 121.223 -0.035 0.000 2.325 284 L HA 0.665 5.005 4.340 -0.000 0.000 0.281 284 L C 0.297 177.158 176.870 -0.015 0.000 1.004 284 L CA -0.477 54.339 54.840 -0.041 0.000 0.823 284 L CB 1.032 43.046 42.059 -0.075 0.000 1.236 284 L HN 0.792 nan 8.230 nan 0.000 0.415 285 R N 1.063 121.556 120.500 -0.011 0.000 2.486 285 R HA 0.517 4.857 4.340 -0.000 0.000 0.286 285 R C 0.584 176.872 176.300 -0.021 0.000 0.999 285 R CA 0.006 56.096 56.100 -0.016 0.000 0.993 285 R CB 0.463 30.756 30.300 -0.012 0.000 1.084 285 R HN 0.740 nan 8.270 nan 0.000 0.487 286 T N -2.967 111.554 114.554 -0.054 0.000 3.244 286 T HA 0.202 4.552 4.350 -0.000 0.000 0.254 286 T C 1.430 176.092 174.700 -0.063 0.000 1.024 286 T CA 0.768 62.808 62.100 -0.100 0.000 0.920 286 T CB -0.313 68.462 68.868 -0.154 0.000 1.042 286 T HN 0.778 nan 8.240 nan 0.000 0.572 287 D N 3.311 123.693 120.400 -0.030 0.000 2.158 287 D HA -0.189 4.451 4.640 -0.000 0.000 0.197 287 D C 1.752 178.041 176.300 -0.019 0.000 0.995 287 D CA 1.415 55.403 54.000 -0.020 0.000 0.846 287 D CB -0.775 40.020 40.800 -0.009 0.000 0.941 287 D HN 0.677 nan 8.370 nan 0.000 0.456 288 N N -0.272 118.420 118.700 -0.012 0.000 2.295 288 N HA 0.196 4.936 4.740 -0.000 0.000 0.221 288 N C -0.317 175.153 175.510 -0.066 0.000 1.129 288 N CA -0.142 52.896 53.050 -0.021 0.000 0.836 288 N CB -0.066 38.431 38.487 0.017 0.000 1.040 288 N HN 0.474 nan 8.380 nan 0.000 0.494 289 L N -0.746 120.434 121.223 -0.072 0.000 2.334 289 L HA 0.550 4.890 4.340 -0.000 0.000 0.273 289 L C 1.109 177.964 176.870 -0.024 0.000 1.013 289 L CA -0.950 53.839 54.840 -0.084 0.000 0.816 289 L CB 1.469 43.428 42.059 -0.166 0.000 1.278 289 L HN 0.018 nan 8.230 nan 0.000 0.431 290 K N 2.211 122.636 120.400 0.042 0.000 2.665 290 K HA 0.422 4.742 4.320 -0.000 0.000 0.214 290 K C -0.088 176.585 176.600 0.122 0.000 1.032 290 K CA 0.535 56.864 56.287 0.070 0.000 1.198 290 K CB -0.796 31.744 32.500 0.067 0.000 0.941 290 K HN 0.501 nan 8.250 nan 0.000 0.491 291 V N -6.088 113.868 119.914 0.070 0.000 3.188 291 V HA 0.818 4.938 4.120 -0.000 0.000 0.305 291 V C -0.261 175.820 176.094 -0.021 0.000 1.232 291 V CA -0.767 61.559 62.300 0.044 0.000 1.043 291 V CB 1.032 32.850 31.823 -0.008 0.000 1.068 291 V HN 0.461 nan 8.190 nan 0.000 0.439 292 N N -0.075 118.629 118.700 0.007 0.000 2.405 292 N HA 0.752 5.492 4.740 -0.000 0.000 0.269 292 N C 1.321 176.817 175.510 -0.024 0.000 1.249 292 N CA 0.012 53.059 53.050 -0.004 0.000 0.974 292 N CB 0.981 39.495 38.487 0.046 0.000 1.204 292 N HN 1.796 nan 8.380 nan 0.000 0.565 293 A N -1.157 121.608 122.820 -0.091 0.000 1.877 293 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 293 A C 1.832 179.340 177.584 -0.126 0.000 1.186 293 A CA 2.242 54.196 52.037 -0.138 0.000 0.620 293 A CB -1.109 17.716 19.000 -0.292 0.000 0.822 293 A HN 0.888 nan 8.150 nan 0.000 0.443 294 H N -1.025 118.075 119.070 0.050 0.000 2.423 294 H HA 0.042 4.598 4.556 -0.000 0.000 0.297 294 H C 2.324 177.670 175.328 0.029 0.000 1.075 294 H CA 0.994 57.064 56.048 0.036 0.000 1.342 294 H CB -0.165 29.614 29.762 0.028 0.000 1.395 294 H HN 0.506 nan 8.280 nan 0.000 0.530 295 G N -0.078 108.798 108.800 0.128 0.000 2.403 295 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 295 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 295 G C 1.398 176.301 174.900 0.004 0.000 1.154 295 G CA 0.367 45.510 45.100 0.072 0.000 0.784 295 G HN 0.319 nan 8.290 nan 0.000 0.538 296 F N 1.291 121.117 119.950 -0.206 0.000 2.206 296 F HA 0.086 4.613 4.527 -0.000 0.000 0.298 296 F C 2.370 178.074 175.800 -0.160 0.000 1.090 296 F CA 0.173 57.993 58.000 -0.300 0.000 1.323 296 F CB 0.015 38.880 39.000 -0.225 0.000 1.028 296 F HN -0.019 nan 8.300 nan 0.000 0.492 297 I N 0.405 120.935 120.570 -0.067 0.000 2.226 297 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 297 I C 2.367 178.409 176.117 -0.124 0.000 1.100 297 I CA 1.496 62.728 61.300 -0.113 0.000 1.374 297 I CB -1.340 36.659 38.000 -0.002 0.000 1.057 297 I HN 0.189 nan 8.210 nan 0.000 0.413 298 E N 1.591 121.755 120.200 -0.060 0.000 2.072 298 E HA -0.148 4.201 4.350 -0.000 0.000 0.191 298 E C 2.181 178.741 176.600 -0.066 0.000 0.985 298 E CA 1.734 58.112 56.400 -0.037 0.000 0.801 298 E CB -0.187 29.522 29.700 0.015 0.000 0.750 298 E HN 0.354 nan 8.360 nan 0.000 0.452 299 A N 0.490 123.249 122.820 -0.102 0.000 1.933 299 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 299 A C 2.332 179.810 177.584 -0.177 0.000 1.175 299 A CA 1.366 53.369 52.037 -0.057 0.000 0.628 299 A CB -0.691 18.308 19.000 -0.002 0.000 0.814 299 A HN 0.355 nan 8.150 nan 0.000 0.444 300 L N -1.167 119.832 121.223 -0.373 0.000 2.056 300 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 300 L C 2.774 179.505 176.870 -0.233 0.000 1.078 300 L CA 1.610 56.200 54.840 -0.417 0.000 0.749 300 L CB -0.410 41.311 42.059 -0.563 0.000 0.901 300 L HN 0.471 nan 8.230 nan 0.000 0.433 301 R N 0.574 120.977 120.500 -0.162 0.000 2.091 301 R HA -0.238 4.102 4.340 -0.000 0.000 0.238 301 R C 2.051 178.309 176.300 -0.069 0.000 1.136 301 R CA 2.112 58.156 56.100 -0.094 0.000 0.959 301 R CB -0.262 30.003 30.300 -0.059 0.000 0.856 301 R HN 0.278 nan 8.270 nan 0.000 0.437 302 N N -0.071 118.595 118.700 -0.058 0.000 2.364 302 N HA -0.123 4.617 4.740 -0.000 0.000 0.183 302 N C 1.188 176.677 175.510 -0.036 0.000 1.022 302 N CA 1.555 54.587 53.050 -0.029 0.000 0.883 302 N CB 0.063 38.549 38.487 -0.002 0.000 0.965 302 N HN 0.338 nan 8.380 nan 0.000 0.438 303 S N -2.367 113.293 115.700 -0.067 0.000 2.556 303 S HA 0.338 4.808 4.470 -0.000 0.000 0.216 303 S C 1.247 175.802 174.600 -0.074 0.000 0.970 303 S CA 0.212 58.371 58.200 -0.068 0.000 0.912 303 S CB 0.293 63.438 63.200 -0.092 0.000 0.790 303 S HN 0.405 nan 8.310 nan 0.000 0.504 304 G N 0.135 108.889 108.800 -0.076 0.000 2.148 304 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.203 304 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.203 304 G C -0.205 174.650 174.900 -0.075 0.000 0.993 304 G CA -0.148 44.916 45.100 -0.061 0.000 0.661 304 G HN 0.714 nan 8.290 nan 0.000 0.518 305 V N 1.536 121.377 119.914 -0.122 0.000 2.487 305 V HA 0.663 4.783 4.120 -0.000 0.000 0.298 305 V C 0.406 176.432 176.094 -0.112 0.000 1.028 305 V CA -0.825 61.397 62.300 -0.130 0.000 0.860 305 V CB 1.851 33.524 31.823 -0.250 0.000 0.991 305 V HN 0.290 nan 8.190 nan 0.000 0.427 306 L N 4.530 125.722 121.223 -0.051 0.000 2.282 306 L HA 0.921 5.261 4.340 -0.000 0.000 0.288 306 L C 0.194 177.061 176.870 -0.006 0.000 1.033 306 L CA -0.195 54.627 54.840 -0.030 0.000 0.807 306 L CB 1.534 43.592 42.059 -0.002 0.000 1.209 306 L HN 0.808 nan 8.230 nan 0.000 0.423 307 A N 3.691 126.503 122.820 -0.013 0.000 2.593 307 A HA 0.652 4.972 4.320 -0.000 0.000 0.290 307 A C -1.413 176.181 177.584 0.017 0.000 1.126 307 A CA -0.771 51.275 52.037 0.016 0.000 0.695 307 A CB 1.692 20.711 19.000 0.030 0.000 1.290 307 A HN 0.764 nan 8.150 nan 0.000 0.414 308 N N -0.191 118.526 118.700 0.029 0.000 2.321 308 N HA 0.580 5.320 4.740 -0.000 0.000 0.299 308 N C -0.445 175.084 175.510 0.031 0.000 1.048 308 N CA -0.512 52.557 53.050 0.033 0.000 0.836 308 N CB 2.091 40.593 38.487 0.026 0.000 1.269 308 N HN 0.888 nan 8.380 nan 0.000 0.486 309 A N 1.027 123.868 122.820 0.035 0.000 2.331 309 A HA 0.327 4.647 4.320 -0.000 0.000 0.283 309 A C 0.987 178.576 177.584 0.009 0.000 1.142 309 A CA -0.480 51.545 52.037 -0.020 0.000 0.812 309 A CB 0.242 19.160 19.000 -0.138 0.000 1.074 309 A HN 0.622 nan 8.150 nan 0.000 0.497 310 V N 0.168 120.072 119.914 -0.016 0.000 3.528 310 V HA 0.464 4.584 4.120 -0.000 0.000 0.294 310 V C 0.356 176.429 176.094 -0.034 0.000 1.404 310 V CA 0.809 63.110 62.300 0.001 0.000 1.065 310 V CB -1.373 30.447 31.823 -0.006 0.000 0.904 310 V HN 1.457 nan 8.190 nan 0.000 0.435 311 S N -1.492 114.173 115.700 -0.058 0.000 2.636 311 S HA 0.391 4.860 4.470 -0.000 0.000 0.266 311 S C -0.446 174.081 174.600 -0.121 0.000 1.147 311 S CA 0.053 58.219 58.200 -0.058 0.000 0.815 311 S CB 1.279 64.443 63.200 -0.060 0.000 1.119 311 S HN 0.012 nan 8.310 nan 0.000 0.470 312 D N 1.006 121.368 120.400 -0.064 0.000 2.348 312 D HA 0.103 4.743 4.640 -0.000 0.000 0.216 312 D C 1.584 177.820 176.300 -0.107 0.000 0.970 312 D CA 1.834 55.778 54.000 -0.093 0.000 0.889 312 D CB 0.034 40.860 40.800 0.044 0.000 0.912 312 D HN 0.757 nan 8.370 nan 0.000 0.524 313 T N -3.832 110.673 114.554 -0.081 0.000 3.058 313 T HA 0.276 4.626 4.350 -0.000 0.000 0.278 313 T C 0.389 175.054 174.700 -0.058 0.000 0.974 313 T CA -0.467 61.596 62.100 -0.062 0.000 0.893 313 T CB 0.747 69.594 68.868 -0.036 0.000 1.138 313 T HN -0.146 nan 8.240 nan 0.000 0.529 314 E N 0.616 120.776 120.200 -0.066 0.000 2.266 314 E HA 0.709 5.058 4.350 -0.000 0.000 0.268 314 E C -1.334 175.245 176.600 -0.034 0.000 0.879 314 E CA -0.780 55.594 56.400 -0.043 0.000 0.762 314 E CB 2.616 32.292 29.700 -0.040 0.000 1.199 314 E HN 0.323 nan 8.360 nan 0.000 0.422 315 I N 1.631 122.202 120.570 0.002 0.000 2.689 315 I HA 0.441 4.611 4.170 -0.000 0.000 0.299 315 I C -0.439 175.691 176.117 0.022 0.000 1.059 315 I CA -0.852 60.465 61.300 0.030 0.000 1.055 315 I CB 2.063 40.129 38.000 0.109 0.000 1.243 315 I HN 0.244 nan 8.210 nan 0.000 0.425 316 R N 6.147 126.660 120.500 0.022 0.000 2.387 316 R HA 0.677 5.017 4.340 -0.000 0.000 0.314 316 R C -1.808 174.510 176.300 0.030 0.000 0.958 316 R CA -0.585 55.523 56.100 0.014 0.000 0.846 316 R CB 1.150 31.452 30.300 0.003 0.000 1.147 316 R HN 0.604 nan 8.270 nan 0.000 0.447 317 L N 4.892 126.130 121.223 0.025 0.000 2.313 317 L HA 0.538 4.877 4.340 -0.000 0.000 0.283 317 L C -0.789 176.107 176.870 0.043 0.000 1.013 317 L CA -1.120 53.746 54.840 0.043 0.000 0.816 317 L CB 1.983 44.056 42.059 0.024 0.000 1.236 317 L HN 0.335 nan 8.230 nan 0.000 0.419 318 V N 1.115 121.072 119.914 0.073 0.000 2.540 318 V HA 0.486 4.606 4.120 -0.000 0.000 0.302 318 V C 0.256 176.428 176.094 0.129 0.000 1.035 318 V CA -0.607 61.751 62.300 0.097 0.000 0.873 318 V CB 2.077 33.965 31.823 0.107 0.000 0.992 318 V HN 0.871 nan 8.190 nan 0.000 0.428 319 T N 1.423 116.036 114.554 0.099 0.000 2.934 319 T HA 0.824 5.174 4.350 -0.000 0.000 0.283 319 T C -0.534 174.220 174.700 0.091 0.000 1.005 319 T CA -0.483 61.626 62.100 0.015 0.000 1.041 319 T CB 1.626 70.504 68.868 0.016 0.000 1.042 319 T HN 1.022 nan 8.240 nan 0.000 0.505 320 H N -0.576 118.521 119.070 0.045 0.000 2.887 320 H HA 0.370 4.926 4.556 -0.000 0.000 0.290 320 H C 0.552 175.893 175.328 0.022 0.000 1.429 320 H CA -0.916 55.153 56.048 0.035 0.000 1.137 320 H CB 1.045 30.826 29.762 0.032 0.000 1.824 320 H HN 0.628 nan 8.280 nan 0.000 0.520 321 K N -0.364 120.145 120.400 0.182 0.000 2.160 321 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 321 K C 0.050 176.702 176.600 0.087 0.000 1.047 321 K CA 2.085 58.429 56.287 0.096 0.000 0.930 321 K CB -0.160 32.396 32.500 0.093 0.000 0.720 321 K HN 0.422 nan 8.250 nan 0.000 0.450 322 D N 1.003 121.560 120.400 0.263 0.000 2.319 322 D HA -0.002 4.638 4.640 -0.000 0.000 0.230 322 D C -0.236 176.049 176.300 -0.025 0.000 1.094 322 D CA 0.300 54.398 54.000 0.164 0.000 0.856 322 D CB 0.467 41.435 40.800 0.280 0.000 0.915 322 D HN 0.091 nan 8.370 nan 0.000 0.517 323 V N -0.647 119.112 119.914 -0.258 0.000 2.409 323 V HA 0.501 4.621 4.120 -0.000 0.000 0.290 323 V C 0.318 176.330 176.094 -0.137 0.000 1.017 323 V CA -1.068 61.096 62.300 -0.228 0.000 0.841 323 V CB 1.271 32.868 31.823 -0.377 0.000 1.003 323 V HN -0.017 nan 8.190 nan 0.000 0.426 324 S N 3.954 119.611 115.700 -0.072 0.000 2.645 324 S HA 0.502 4.972 4.470 -0.000 0.000 0.266 324 S C 1.017 175.586 174.600 -0.053 0.000 1.258 324 S CA -0.080 58.087 58.200 -0.055 0.000 0.990 324 S CB 1.700 64.878 63.200 -0.038 0.000 0.967 324 S HN 0.887 nan 8.310 nan 0.000 0.556 325 R N 1.313 121.772 120.500 -0.068 0.000 2.105 325 R HA -0.102 4.238 4.340 -0.000 0.000 0.239 325 R C 1.854 178.121 176.300 -0.056 0.000 1.135 325 R CA 2.135 58.178 56.100 -0.095 0.000 0.967 325 R CB -1.523 28.678 30.300 -0.165 0.000 0.861 325 R HN 0.819 nan 8.270 nan 0.000 0.442 326 N N 0.237 118.912 118.700 -0.041 0.000 2.166 326 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 326 N C 0.912 176.428 175.510 0.011 0.000 1.019 326 N CA 1.711 54.753 53.050 -0.013 0.000 0.856 326 N CB -0.190 38.290 38.487 -0.013 0.000 0.993 326 N HN 0.276 nan 8.380 nan 0.000 0.426 327 D N -0.084 120.318 120.400 0.003 0.000 2.144 327 D HA -0.088 4.552 4.640 -0.000 0.000 0.200 327 D C 1.829 178.155 176.300 0.044 0.000 0.978 327 D CA 0.532 54.541 54.000 0.014 0.000 0.833 327 D CB -0.079 40.717 40.800 -0.007 0.000 0.961 327 D HN 0.283 nan 8.370 nan 0.000 0.470 328 I N 1.381 121.982 120.570 0.051 0.000 2.226 328 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 328 I C 2.159 178.373 176.117 0.163 0.000 1.100 328 I CA 1.098 62.465 61.300 0.111 0.000 1.374 328 I CB -0.957 37.121 38.000 0.129 0.000 1.057 328 I HN 0.084 nan 8.210 nan 0.000 0.413 329 E N 0.428 120.717 120.200 0.148 0.000 2.085 329 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 329 E C 2.096 178.776 176.600 0.133 0.000 0.994 329 E CA 1.359 57.862 56.400 0.172 0.000 0.801 329 E CB -0.116 29.660 29.700 0.126 0.000 0.743 329 E HN 0.502 nan 8.360 nan 0.000 0.453 330 E N 0.542 120.799 120.200 0.094 0.000 2.051 330 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 330 E C 2.060 178.712 176.600 0.087 0.000 0.991 330 E CA 1.025 57.469 56.400 0.073 0.000 0.799 330 E CB -0.073 29.653 29.700 0.044 0.000 0.748 330 E HN 0.229 nan 8.360 nan 0.000 0.449 331 A N 1.010 123.895 122.820 0.108 0.000 1.908 331 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 331 A C 2.218 179.983 177.584 0.301 0.000 1.181 331 A CA 1.260 53.380 52.037 0.138 0.000 0.627 331 A CB -0.748 18.376 19.000 0.207 0.000 0.818 331 A HN 0.325 nan 8.150 nan 0.000 0.445 332 L N -0.463 120.945 121.223 0.308 0.000 2.042 332 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 332 L C 2.345 179.371 176.870 0.260 0.000 1.076 332 L CA 1.844 56.867 54.840 0.304 0.000 0.749 332 L CB -0.661 41.496 42.059 0.164 0.000 0.893 332 L HN 0.520 nan 8.230 nan 0.000 0.432 333 N N -0.177 118.630 118.700 0.178 0.000 2.223 333 N HA -0.167 4.573 4.740 -0.000 0.000 0.185 333 N C 1.881 177.479 175.510 0.146 0.000 1.016 333 N CA 0.961 54.096 53.050 0.142 0.000 0.863 333 N CB -0.026 38.521 38.487 0.101 0.000 0.983 333 N HN 0.305 nan 8.380 nan 0.000 0.429 334 I N -0.127 120.513 120.570 0.118 0.000 2.333 334 I HA -0.186 3.984 4.170 -0.000 0.000 0.246 334 I C 1.433 177.628 176.117 0.130 0.000 1.106 334 I CA 0.827 62.161 61.300 0.056 0.000 1.411 334 I CB -0.139 37.816 38.000 -0.074 0.000 1.082 334 I HN 0.034 nan 8.210 nan 0.000 0.420 335 F N 1.328 121.377 119.950 0.164 0.000 2.161 335 F HA -0.269 4.258 4.527 -0.000 0.000 0.300 335 F C 2.581 178.665 175.800 0.473 0.000 1.089 335 F CA 1.912 60.090 58.000 0.296 0.000 1.282 335 F CB -0.476 38.611 39.000 0.145 0.000 1.010 335 F HN 0.133 nan 8.300 nan 0.000 0.485 336 E N 0.214 120.706 120.200 0.487 0.000 2.051 336 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 336 E C 2.190 179.002 176.600 0.353 0.000 0.991 336 E CA 1.251 57.866 56.400 0.358 0.000 0.799 336 E CB 0.094 29.920 29.700 0.210 0.000 0.748 336 E HN 0.159 nan 8.360 nan 0.000 0.449 337 K N 0.422 120.988 120.400 0.277 0.000 2.025 337 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 337 K C 2.285 179.040 176.600 0.258 0.000 1.049 337 K CA 0.830 57.242 56.287 0.210 0.000 0.933 337 K CB -0.440 32.142 32.500 0.137 0.000 0.714 337 K HN 0.297 nan 8.250 nan 0.000 0.438 338 L N 0.172 121.614 121.223 0.365 0.000 2.450 338 L HA -0.125 4.215 4.340 -0.000 0.000 0.224 338 L C 2.203 179.475 176.870 0.671 0.000 1.149 338 L CA 0.454 55.612 54.840 0.529 0.000 0.816 338 L CB -0.336 42.090 42.059 0.613 0.000 0.932 338 L HN 0.008 nan 8.230 nan 0.000 0.449 339 F N 0.999 121.179 119.950 0.384 0.000 2.293 339 F HA -0.105 4.422 4.527 -0.000 0.000 0.297 339 F C 2.756 178.595 175.800 0.065 0.000 1.089 339 F CA 1.333 59.418 58.000 0.142 0.000 1.377 339 F CB -0.326 38.618 39.000 -0.092 0.000 1.051 339 F HN -0.072 nan 8.300 nan 0.000 0.511 340 R N 0.926 121.482 120.500 0.093 0.000 2.115 340 R HA -0.090 4.250 4.340 -0.000 0.000 0.226 340 R C 2.184 178.404 176.300 -0.133 0.000 1.100 340 R CA 1.770 57.847 56.100 -0.038 0.000 0.980 340 R CB -1.308 29.014 30.300 0.036 0.000 0.875 340 R HN 0.489 nan 8.270 nan 0.000 0.445 341 K N -1.194 119.119 120.400 -0.146 0.000 2.116 341 K HA 0.028 4.348 4.320 -0.000 0.000 0.203 341 K C 1.043 177.334 176.600 -0.516 0.000 1.052 341 K CA 1.421 57.477 56.287 -0.385 0.000 0.952 341 K CB -0.010 32.125 32.500 -0.608 0.000 0.729 341 K HN 0.415 nan 8.250 nan 0.000 0.446 342 F N 0.819 120.737 119.950 -0.053 0.000 2.695 342 F HA 0.154 4.681 4.527 -0.000 0.000 0.303 342 F C 1.136 176.796 175.800 -0.233 0.000 1.091 342 F CA -0.409 57.542 58.000 -0.082 0.000 1.300 342 F CB 0.444 39.462 39.000 0.030 0.000 1.071 342 F HN -0.030 nan 8.300 nan 0.000 0.578 343 S N 0.000 115.523 115.700 -0.295 0.000 2.498 343 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 343 S CA 0.000 57.927 58.200 -0.455 0.000 1.107 343 S CB 0.000 62.545 63.200 -1.091 0.000 0.593 343 S HN 0.000 nan 8.310 nan 0.000 0.517