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 1jg8_1_D DATA FIRST_RESID 4 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.302 176.300 0.004 0.000 1.140 4 M CA 0.000 55.303 55.300 0.005 0.000 0.988 4 M CB 0.000 32.606 32.600 0.010 0.000 1.302 5 M N 2.171 121.773 119.600 0.004 0.000 2.247 5 M HA 0.423 4.903 4.480 -0.000 0.000 0.326 5 M C -0.646 175.660 176.300 0.010 0.000 1.134 5 M CA -0.170 55.129 55.300 -0.000 0.000 1.136 5 M CB 0.215 32.812 32.600 -0.005 0.000 1.454 5 M HN 0.568 nan 8.290 nan 0.000 0.467 6 I N 1.747 122.319 120.570 0.002 0.000 2.301 6 I HA 0.061 4.231 4.170 -0.000 0.000 0.292 6 I C 0.022 176.157 176.117 0.030 0.000 1.046 6 I CA -0.162 61.146 61.300 0.013 0.000 1.282 6 I CB 0.260 38.263 38.000 0.004 0.000 1.409 6 I HN 0.487 nan 8.210 nan 0.000 0.484 7 D N 7.767 128.209 120.400 0.071 0.000 2.428 7 D HA 0.263 4.903 4.640 -0.000 0.000 0.221 7 D C 0.275 176.683 176.300 0.181 0.000 1.123 7 D CA -0.070 53.997 54.000 0.112 0.000 0.869 7 D CB 1.023 41.902 40.800 0.130 0.000 1.032 7 D HN 0.445 nan 8.370 nan 0.000 0.506 8 L N 3.630 124.923 121.223 0.117 0.000 2.910 8 L HA 0.283 4.623 4.340 -0.000 0.000 0.252 8 L C 2.096 179.030 176.870 0.107 0.000 1.195 8 L CA -0.255 54.660 54.840 0.125 0.000 1.003 8 L CB 0.330 42.447 42.059 0.097 0.000 1.328 8 L HN 0.136 nan 8.230 nan 0.000 0.540 9 R N -0.284 120.269 120.500 0.088 0.000 2.075 9 R HA 0.030 4.370 4.340 -0.000 0.000 0.232 9 R C 0.815 177.136 176.300 0.035 0.000 1.126 9 R CA 0.896 57.025 56.100 0.048 0.000 0.963 9 R CB 0.090 30.406 30.300 0.026 0.000 0.858 9 R HN 0.220 nan 8.270 nan 0.000 0.435 10 S N -1.126 114.597 115.700 0.038 0.000 2.595 10 S HA 0.046 4.515 4.470 -0.000 0.000 0.270 10 S C -1.322 173.253 174.600 -0.042 0.000 1.145 10 S CA -0.742 57.461 58.200 0.003 0.000 0.825 10 S CB 1.326 64.502 63.200 -0.040 0.000 1.107 10 S HN 0.252 nan 8.310 nan 0.000 0.461 11 D N 0.713 121.094 120.400 -0.032 0.000 2.340 11 D HA 0.046 4.685 4.640 -0.000 0.000 0.220 11 D C 1.642 177.842 176.300 -0.167 0.000 1.039 11 D CA 0.973 54.916 54.000 -0.096 0.000 0.866 11 D CB -0.656 40.180 40.800 0.060 0.000 0.913 11 D HN 0.544 nan 8.370 nan 0.000 0.523 12 T N -1.551 112.924 114.554 -0.131 0.000 3.035 12 T HA -0.115 4.234 4.350 -0.000 0.000 0.268 12 T C 1.850 176.469 174.700 -0.134 0.000 1.109 12 T CA 0.871 62.909 62.100 -0.103 0.000 1.119 12 T CB -0.659 68.166 68.868 -0.072 0.000 0.900 12 T HN 0.184 nan 8.240 nan 0.000 0.503 13 V N 0.910 120.690 119.914 -0.223 0.000 3.573 13 V HA 0.171 4.291 4.120 -0.000 0.000 0.270 13 V C 1.040 177.008 176.094 -0.209 0.000 1.221 13 V CA 0.046 62.227 62.300 -0.199 0.000 1.163 13 V CB -2.115 29.598 31.823 -0.182 0.000 0.847 13 V HN 0.619 nan 8.190 nan 0.000 0.468 14 T N 0.248 114.655 114.554 -0.244 0.000 2.934 14 T HA 0.215 4.564 4.350 -0.000 0.000 0.306 14 T C -0.062 174.613 174.700 -0.042 0.000 1.042 14 T CA -0.133 61.898 62.100 -0.115 0.000 1.145 14 T CB 0.512 69.349 68.868 -0.053 0.000 0.982 14 T HN 0.612 nan 8.240 nan 0.000 0.544 15 K N 3.282 123.680 120.400 -0.004 0.000 2.118 15 K HA 0.440 4.760 4.320 -0.000 0.000 0.254 15 K C -2.617 173.990 176.600 0.011 0.000 0.961 15 K CA -2.329 53.960 56.287 0.003 0.000 0.876 15 K CB 1.019 33.525 32.500 0.010 0.000 1.077 15 K HN 0.400 nan 8.250 nan 0.000 0.440 16 P HA -0.044 nan 4.420 nan 0.000 0.268 16 P C -0.282 177.024 177.300 0.010 0.000 1.205 16 P CA -0.155 62.951 63.100 0.010 0.000 0.771 16 P CB 0.314 32.019 31.700 0.008 0.000 0.858 17 T N -1.640 112.919 114.554 0.008 0.000 2.828 17 T HA 0.086 4.435 4.350 -0.000 0.000 0.290 17 T C 1.236 175.938 174.700 0.003 0.000 1.019 17 T CA -0.435 61.668 62.100 0.006 0.000 1.031 17 T CB 0.619 69.489 68.868 0.003 0.000 1.001 17 T HN 0.547 nan 8.240 nan 0.000 0.531 18 E N 0.234 120.435 120.200 0.002 0.000 2.085 18 E HA -0.278 4.071 4.350 -0.000 0.000 0.194 18 E C 1.929 178.528 176.600 -0.002 0.000 0.994 18 E CA 1.650 58.050 56.400 0.000 0.000 0.801 18 E CB -0.144 29.556 29.700 -0.001 0.000 0.743 18 E HN 0.889 nan 8.360 nan 0.000 0.453 19 E N -0.061 120.137 120.200 -0.003 0.000 2.077 19 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 19 E C 2.177 178.774 176.600 -0.005 0.000 0.989 19 E CA 1.373 57.770 56.400 -0.005 0.000 0.800 19 E CB -0.062 29.634 29.700 -0.007 0.000 0.746 19 E HN 0.374 nan 8.360 nan 0.000 0.452 20 M N -0.092 119.506 119.600 -0.003 0.000 2.086 20 M HA -0.146 4.334 4.480 -0.000 0.000 0.261 20 M C 2.477 178.775 176.300 -0.003 0.000 1.067 20 M CA 1.508 56.806 55.300 -0.003 0.000 1.116 20 M CB -0.200 32.401 32.600 0.002 0.000 1.348 20 M HN 0.031 nan 8.290 nan 0.000 0.407 21 R N 0.215 120.714 120.500 -0.001 0.000 2.103 21 R HA -0.205 4.135 4.340 -0.000 0.000 0.242 21 R C 2.238 178.536 176.300 -0.004 0.000 1.142 21 R CA 1.727 57.826 56.100 -0.001 0.000 0.960 21 R CB -0.381 29.919 30.300 0.000 0.000 0.858 21 R HN 0.322 nan 8.270 nan 0.000 0.439 22 K N 0.392 120.789 120.400 -0.005 0.000 2.097 22 K HA -0.062 4.257 4.320 -0.000 0.000 0.205 22 K C 1.991 178.585 176.600 -0.009 0.000 1.050 22 K CA 1.299 57.582 56.287 -0.006 0.000 0.938 22 K CB -0.046 32.450 32.500 -0.006 0.000 0.718 22 K HN 0.148 nan 8.250 nan 0.000 0.442 23 A N 0.908 123.722 122.820 -0.010 0.000 1.969 23 A HA -0.095 4.224 4.320 -0.000 0.000 0.218 23 A C 2.083 179.657 177.584 -0.017 0.000 1.169 23 A CA 1.397 53.426 52.037 -0.014 0.000 0.635 23 A CB -0.404 18.586 19.000 -0.015 0.000 0.810 23 A HN 0.347 nan 8.150 nan 0.000 0.445 24 M N -0.703 118.888 119.600 -0.015 0.000 2.123 24 M HA -0.090 4.390 4.480 -0.000 0.000 0.263 24 M C 2.569 178.861 176.300 -0.014 0.000 1.069 24 M CA 1.417 56.707 55.300 -0.016 0.000 1.133 24 M CB -0.396 32.199 32.600 -0.009 0.000 1.356 24 M HN 0.450 nan 8.290 nan 0.000 0.415 25 A N -0.378 122.436 122.820 -0.009 0.000 1.972 25 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 25 A C 1.907 179.485 177.584 -0.010 0.000 1.169 25 A CA 1.262 53.294 52.037 -0.008 0.000 0.635 25 A CB -0.336 18.660 19.000 -0.006 0.000 0.810 25 A HN 0.470 nan 8.150 nan 0.000 0.446 26 Q N -0.406 119.387 119.800 -0.012 0.000 2.204 26 Q HA 0.378 4.718 4.340 -0.000 0.000 0.209 26 Q C 0.359 176.349 176.000 -0.016 0.000 0.861 26 Q CA 0.378 56.173 55.803 -0.012 0.000 0.971 26 Q CB -0.182 28.549 28.738 -0.011 0.000 1.095 26 Q HN 0.577 nan 8.270 nan 0.000 0.486 27 A N 1.587 124.395 122.820 -0.020 0.000 2.498 27 A HA 0.040 4.360 4.320 -0.000 0.000 0.239 27 A C 0.161 177.731 177.584 -0.024 0.000 1.068 27 A CA -0.057 51.965 52.037 -0.026 0.000 0.766 27 A CB 0.078 19.057 19.000 -0.035 0.000 1.003 27 A HN 0.271 nan 8.150 nan 0.000 0.497 28 E N 1.637 121.822 120.200 -0.026 0.000 2.194 28 E HA 0.427 4.777 4.350 -0.000 0.000 0.284 28 E C -0.174 176.410 176.600 -0.027 0.000 1.035 28 E CA -0.530 55.856 56.400 -0.023 0.000 0.836 28 E CB 0.586 30.274 29.700 -0.021 0.000 1.070 28 E HN 0.660 nan 8.360 nan 0.000 0.401 29 V N 1.240 121.140 119.914 -0.024 0.000 3.181 29 V HA 1.020 5.140 4.120 -0.000 0.000 0.314 29 V C 0.158 176.240 176.094 -0.020 0.000 1.173 29 V CA -0.036 62.250 62.300 -0.024 0.000 1.052 29 V CB 1.563 33.373 31.823 -0.021 0.000 1.123 29 V HN 0.750 nan 8.190 nan 0.000 0.454 30 G N -0.383 108.409 108.800 -0.013 0.000 2.550 30 G HA2 0.418 4.377 3.960 -0.000 0.000 0.293 30 G HA3 0.418 4.377 3.960 -0.000 0.000 0.293 30 G C -2.060 172.847 174.900 0.011 0.000 1.402 30 G CA -0.399 44.694 45.100 -0.012 0.000 0.784 30 G HN 0.849 nan 8.290 nan 0.000 0.482 31 D N -0.140 120.274 120.400 0.023 0.000 2.352 31 D HA 0.187 4.827 4.640 -0.000 0.000 0.245 31 D C 0.779 177.166 176.300 0.146 0.000 1.224 31 D CA -0.253 53.807 54.000 0.099 0.000 0.879 31 D CB 1.665 42.561 40.800 0.160 0.000 1.057 31 D HN 0.360 nan 8.370 nan 0.000 0.491 32 D N 2.593 123.054 120.400 0.102 0.000 2.263 32 D HA -0.152 4.488 4.640 -0.000 0.000 0.208 32 D C 1.770 178.123 176.300 0.089 0.000 0.971 32 D CA 0.720 54.772 54.000 0.087 0.000 0.867 32 D CB 0.449 41.292 40.800 0.072 0.000 0.929 32 D HN 0.228 nan 8.370 nan 0.000 0.492 33 V N -0.100 119.873 119.914 0.099 0.000 2.490 33 V HA -0.227 3.892 4.120 -0.000 0.000 0.250 33 V C 1.328 177.389 176.094 -0.055 0.000 1.061 33 V CA 1.365 63.667 62.300 0.003 0.000 1.064 33 V CB -0.684 31.116 31.823 -0.039 0.000 0.670 33 V HN 0.334 nan 8.190 nan 0.000 0.461 34 Y N 0.169 120.471 120.300 0.002 0.000 2.466 34 Y HA 0.413 4.963 4.550 -0.000 0.000 0.272 34 Y C 1.897 177.799 175.900 0.002 0.000 1.169 34 Y CA 0.330 58.430 58.100 0.001 0.000 1.285 34 Y CB -0.122 38.339 38.460 0.000 0.000 1.078 34 Y HN 0.310 nan 8.280 nan 0.000 0.523 35 G N 0.836 109.717 108.800 0.135 0.000 2.176 35 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.252 35 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.252 35 G C 0.583 175.531 174.900 0.079 0.000 1.024 35 G CA 0.514 45.664 45.100 0.083 0.000 0.755 35 G HN 0.540 nan 8.290 nan 0.000 0.507 36 E N -0.350 119.906 120.200 0.093 0.000 2.501 36 E HA 0.073 4.423 4.350 -0.000 0.000 0.201 36 E C 0.174 176.787 176.600 0.021 0.000 1.016 36 E CA -0.348 56.081 56.400 0.049 0.000 0.920 36 E CB 0.570 30.287 29.700 0.029 0.000 1.023 36 E HN 0.472 nan 8.360 nan 0.000 0.474 37 D N 1.621 122.034 120.400 0.022 0.000 2.339 37 D HA 0.043 4.683 4.640 -0.000 0.000 0.241 37 D C -1.793 174.501 176.300 -0.011 0.000 1.183 37 D CA -2.172 51.827 54.000 -0.002 0.000 0.859 37 D CB 1.536 42.331 40.800 -0.009 0.000 1.067 37 D HN -0.097 nan 8.370 nan 0.000 0.484 38 P HA -0.069 nan 4.420 nan 0.000 0.218 38 P C 1.207 178.492 177.300 -0.026 0.000 1.149 38 P CA 0.929 64.020 63.100 -0.015 0.000 0.817 38 P CB 0.303 31.995 31.700 -0.014 0.000 0.785 39 T N -0.213 114.315 114.554 -0.043 0.000 2.812 39 T HA -0.019 4.331 4.350 -0.000 0.000 0.264 39 T C 1.767 176.410 174.700 -0.094 0.000 1.042 39 T CA 0.714 62.775 62.100 -0.064 0.000 1.140 39 T CB -0.587 68.235 68.868 -0.076 0.000 0.870 39 T HN -0.024 nan 8.240 nan 0.000 0.445 40 I N 2.339 122.840 120.570 -0.114 0.000 2.226 40 I HA -0.142 4.028 4.170 -0.000 0.000 0.245 40 I C 2.125 178.209 176.117 -0.054 0.000 1.100 40 I CA 1.291 62.503 61.300 -0.145 0.000 1.374 40 I CB -1.005 36.929 38.000 -0.110 0.000 1.057 40 I HN 0.230 nan 8.210 nan 0.000 0.413 41 N N 0.870 119.558 118.700 -0.020 0.000 2.104 41 N HA -0.233 4.507 4.740 -0.000 0.000 0.190 41 N C 1.813 177.333 175.510 0.017 0.000 1.024 41 N CA 1.252 54.308 53.050 0.010 0.000 0.853 41 N CB -0.352 38.143 38.487 0.014 0.000 1.008 41 N HN 0.375 nan 8.380 nan 0.000 0.424 42 E N 0.785 120.988 120.200 0.003 0.000 2.107 42 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 42 E C 1.821 178.438 176.600 0.029 0.000 0.982 42 E CA 0.379 56.788 56.400 0.015 0.000 0.809 42 E CB -0.394 29.308 29.700 0.003 0.000 0.756 42 E HN 0.221 nan 8.360 nan 0.000 0.459 43 L N 1.069 122.296 121.223 0.006 0.000 2.046 43 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 43 L C 1.831 178.762 176.870 0.101 0.000 1.077 43 L CA 2.037 56.897 54.840 0.034 0.000 0.747 43 L CB -0.559 41.470 42.059 -0.050 0.000 0.896 43 L HN 0.160 nan 8.230 nan 0.000 0.432 44 E N -0.734 119.516 120.200 0.085 0.000 2.106 44 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 44 E C 2.285 178.963 176.600 0.130 0.000 0.984 44 E CA 1.004 57.478 56.400 0.123 0.000 0.806 44 E CB -0.237 29.523 29.700 0.099 0.000 0.750 44 E HN 0.446 nan 8.360 nan 0.000 0.458 45 R N 0.925 121.484 120.500 0.098 0.000 2.073 45 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 45 R C 2.437 178.807 176.300 0.117 0.000 1.134 45 R CA 1.058 57.214 56.100 0.094 0.000 0.952 45 R CB -0.264 30.075 30.300 0.065 0.000 0.850 45 R HN 0.155 nan 8.270 nan 0.000 0.433 46 L N 0.816 122.110 121.223 0.119 0.000 2.046 46 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 46 L C 2.295 179.290 176.870 0.210 0.000 1.077 46 L CA 2.142 57.062 54.840 0.134 0.000 0.747 46 L CB -0.589 41.539 42.059 0.114 0.000 0.896 46 L HN 0.246 nan 8.230 nan 0.000 0.432 47 A N -0.456 122.534 122.820 0.284 0.000 1.877 47 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 47 A C 2.465 180.296 177.584 0.411 0.000 1.186 47 A CA 1.795 54.102 52.037 0.450 0.000 0.620 47 A CB -1.232 18.095 19.000 0.544 0.000 0.822 47 A HN 0.572 nan 8.150 nan 0.000 0.443 48 A N -0.165 122.823 122.820 0.280 0.000 1.883 48 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 48 A C 2.080 179.793 177.584 0.215 0.000 1.186 48 A CA 1.967 54.144 52.037 0.233 0.000 0.624 48 A CB -0.667 18.431 19.000 0.164 0.000 0.822 48 A HN 0.701 nan 8.150 nan 0.000 0.444 49 E N -0.732 119.569 120.200 0.169 0.000 2.058 49 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 49 E C 1.925 178.590 176.600 0.108 0.000 0.997 49 E CA 1.782 58.253 56.400 0.118 0.000 0.801 49 E CB -0.271 29.482 29.700 0.089 0.000 0.746 49 E HN 0.537 nan 8.360 nan 0.000 0.450 50 T N 0.039 114.678 114.554 0.143 0.000 2.788 50 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 50 T C 1.044 175.688 174.700 -0.093 0.000 1.044 50 T CA 1.219 63.346 62.100 0.046 0.000 1.139 50 T CB -0.251 68.678 68.868 0.101 0.000 0.867 50 T HN 0.172 nan 8.240 nan 0.000 0.454 51 F N 0.584 120.542 119.950 0.012 0.000 2.693 51 F HA 0.394 4.921 4.527 -0.000 0.000 0.303 51 F C 1.742 177.539 175.800 -0.005 0.000 1.097 51 F CA -0.365 57.625 58.000 -0.016 0.000 1.330 51 F CB -0.215 38.785 39.000 -0.001 0.000 1.067 51 F HN 0.243 nan 8.300 nan 0.000 0.565 52 G N 1.074 109.948 108.800 0.124 0.000 2.273 52 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.280 52 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.280 52 G C 0.228 175.183 174.900 0.091 0.000 1.047 52 G CA 0.001 45.144 45.100 0.071 0.000 0.869 52 G HN 0.135 nan 8.290 nan 0.000 0.502 53 K N -0.721 119.760 120.400 0.134 0.000 2.306 53 K HA 0.457 4.777 4.320 -0.000 0.000 0.236 53 K C 1.229 177.894 176.600 0.109 0.000 1.013 53 K CA -0.729 55.630 56.287 0.119 0.000 0.857 53 K CB 1.125 33.712 32.500 0.145 0.000 1.214 53 K HN 0.245 nan 8.250 nan 0.000 0.449 54 E N 0.321 120.581 120.200 0.099 0.000 2.158 54 E HA 0.017 4.367 4.350 -0.000 0.000 0.191 54 E C 0.170 176.829 176.600 0.098 0.000 0.982 54 E CA 0.531 56.984 56.400 0.089 0.000 0.823 54 E CB 0.331 30.080 29.700 0.081 0.000 0.766 54 E HN 0.537 nan 8.360 nan 0.000 0.468 55 A N 0.242 123.133 122.820 0.119 0.000 2.593 55 A HA 0.818 5.138 4.320 -0.000 0.000 0.290 55 A C -1.558 176.110 177.584 0.139 0.000 1.126 55 A CA -0.203 51.905 52.037 0.118 0.000 0.695 55 A CB 1.809 20.872 19.000 0.106 0.000 1.290 55 A HN 0.092 nan 8.150 nan 0.000 0.414 56 A N -0.554 122.339 122.820 0.123 0.000 2.606 56 A HA 0.785 5.105 4.320 -0.000 0.000 0.293 56 A C -2.018 175.623 177.584 0.096 0.000 1.082 56 A CA -0.368 51.746 52.037 0.129 0.000 0.685 56 A CB 1.500 20.599 19.000 0.165 0.000 1.284 56 A HN 2.111 nan 8.150 nan 0.000 0.408 57 L N 0.942 122.212 121.223 0.078 0.000 2.439 57 L HA 0.728 5.068 4.340 -0.000 0.000 0.270 57 L C -1.335 175.574 176.870 0.064 0.000 0.972 57 L CA -0.369 54.503 54.840 0.055 0.000 0.836 57 L CB 1.359 43.409 42.059 -0.015 0.000 1.255 57 L HN 0.728 nan 8.230 nan 0.000 0.404 58 F N 6.325 126.248 119.950 -0.045 0.000 2.443 58 F HA 0.629 5.156 4.527 0.000 0.000 0.353 58 F C -0.249 175.511 175.800 -0.066 0.000 1.101 58 F CA 0.082 58.043 58.000 -0.065 0.000 1.226 58 F CB 0.957 39.933 39.000 -0.040 0.000 1.140 58 F HN 0.388 nan 8.300 nan 0.000 0.557 59 V N 4.069 123.455 119.914 -0.880 0.000 3.007 59 V HA 0.530 4.650 4.120 -0.000 0.000 0.311 59 V C -2.431 173.134 176.094 -0.880 0.000 1.120 59 V CA -1.716 60.188 62.300 -0.660 0.000 0.980 59 V CB 1.723 33.339 31.823 -0.344 0.000 1.033 59 V HN 0.582 nan 8.190 nan 0.000 0.429 60 P HA 0.037 nan 4.420 nan 0.000 0.230 60 P C 0.412 177.569 177.300 -0.239 0.000 1.158 60 P CA 1.305 64.200 63.100 -0.341 0.000 0.769 60 P CB 0.256 31.859 31.700 -0.161 0.000 0.807 61 S N -3.308 112.255 115.700 -0.229 0.000 2.565 61 S HA 0.538 5.008 4.470 -0.000 0.000 0.269 61 S C 1.124 175.643 174.600 -0.135 0.000 1.153 61 S CA -0.200 57.914 58.200 -0.144 0.000 0.835 61 S CB 0.862 64.014 63.200 -0.080 0.000 1.122 61 S HN -0.030 nan 8.310 nan 0.000 0.462 62 G N 0.804 109.545 108.800 -0.099 0.000 2.422 62 G HA2 -0.015 3.944 3.960 -0.000 0.000 0.218 62 G HA3 -0.015 3.944 3.960 -0.000 0.000 0.218 62 G C 1.034 175.920 174.900 -0.024 0.000 1.140 62 G CA 1.405 46.458 45.100 -0.078 0.000 0.775 62 G HN 0.770 nan 8.290 nan 0.000 0.545 63 T N 0.791 115.348 114.554 0.005 0.000 2.708 63 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 63 T C 2.280 176.989 174.700 0.014 0.000 1.037 63 T CA 1.361 63.496 62.100 0.059 0.000 1.146 63 T CB -0.195 68.721 68.868 0.079 0.000 0.865 63 T HN 0.232 nan 8.240 nan 0.000 0.435 64 M N 0.737 120.318 119.600 -0.032 0.000 2.159 64 M HA -0.039 4.441 4.480 -0.000 0.000 0.263 64 M C 2.426 178.689 176.300 -0.062 0.000 1.063 64 M CA 1.659 56.926 55.300 -0.056 0.000 1.110 64 M CB -0.496 32.048 32.600 -0.092 0.000 1.374 64 M HN 0.376 nan 8.290 nan 0.000 0.411 65 G N 0.561 109.321 108.800 -0.067 0.000 2.446 65 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 65 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 65 G C 1.236 176.143 174.900 0.012 0.000 1.168 65 G CA 1.187 46.262 45.100 -0.042 0.000 0.771 65 G HN 0.430 nan 8.290 nan 0.000 0.551 66 N N 0.279 119.008 118.700 0.048 0.000 2.084 66 N HA -0.074 4.666 4.740 -0.000 0.000 0.190 66 N C 2.437 177.922 175.510 -0.042 0.000 1.030 66 N CA 1.012 54.089 53.050 0.045 0.000 0.849 66 N CB -0.282 38.291 38.487 0.144 0.000 1.012 66 N HN 0.249 nan 8.380 nan 0.000 0.423 67 Q N 0.482 120.275 119.800 -0.011 0.000 2.119 67 Q HA -0.044 4.296 4.340 -0.000 0.000 0.201 67 Q C 2.295 178.265 176.000 -0.051 0.000 0.972 67 Q CA 0.894 56.684 55.803 -0.021 0.000 0.847 67 Q CB -0.670 28.063 28.738 -0.009 0.000 0.903 67 Q HN 0.472 nan 8.270 nan 0.000 0.433 68 V N -2.104 117.766 119.914 -0.074 0.000 2.667 68 V HA -0.092 4.028 4.120 -0.000 0.000 0.252 68 V C 2.067 178.077 176.094 -0.140 0.000 1.065 68 V CA 1.704 63.936 62.300 -0.113 0.000 1.083 68 V CB -0.625 31.113 31.823 -0.140 0.000 0.692 68 V HN 0.060 nan 8.190 nan 0.000 0.468 69 S N 0.876 116.514 115.700 -0.102 0.000 2.368 69 S HA 0.065 4.535 4.470 -0.000 0.000 0.224 69 S C 1.858 176.455 174.600 -0.005 0.000 1.029 69 S CA 1.879 60.062 58.200 -0.029 0.000 0.988 69 S CB -0.420 62.658 63.200 -0.203 0.000 0.838 69 S HN 0.622 nan 8.310 nan 0.000 0.462 70 I N 1.422 121.972 120.570 -0.033 0.000 2.226 70 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 70 I C 2.386 178.536 176.117 0.055 0.000 1.100 70 I CA 1.198 62.528 61.300 0.051 0.000 1.374 70 I CB -0.336 37.681 38.000 0.028 0.000 1.057 70 I HN 0.286 nan 8.210 nan 0.000 0.413 71 M N 0.213 119.811 119.600 -0.004 0.000 2.117 71 M HA -0.198 4.282 4.480 -0.000 0.000 0.262 71 M C 2.484 178.773 176.300 -0.019 0.000 1.065 71 M CA 2.080 57.371 55.300 -0.016 0.000 1.114 71 M CB -0.499 32.071 32.600 -0.050 0.000 1.361 71 M HN 0.301 nan 8.290 nan 0.000 0.408 72 A N -0.968 121.805 122.820 -0.078 0.000 2.014 72 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 72 A C 1.688 179.304 177.584 0.054 0.000 1.163 72 A CA 1.267 53.238 52.037 -0.110 0.000 0.652 72 A CB -0.776 17.974 19.000 -0.418 0.000 0.808 72 A HN 0.474 nan 8.150 nan 0.000 0.449 73 H N -0.489 118.689 119.070 0.180 0.000 2.562 73 H HA 0.093 4.649 4.556 -0.000 0.000 0.267 73 H C 0.779 176.158 175.328 0.084 0.000 0.959 73 H CA 1.284 57.421 56.048 0.148 0.000 1.204 73 H CB 0.107 29.939 29.762 0.116 0.000 1.430 73 H HN 0.624 nan 8.280 nan 0.000 0.545 74 T N -1.930 112.731 114.554 0.178 0.000 2.888 74 T HA 0.609 4.959 4.350 -0.000 0.000 0.288 74 T C -0.183 174.562 174.700 0.074 0.000 1.063 74 T CA -0.966 61.202 62.100 0.113 0.000 1.010 74 T CB 3.174 72.098 68.868 0.094 0.000 1.214 74 T HN 0.016 nan 8.240 nan 0.000 0.533 75 Q N 0.065 119.901 119.800 0.061 0.000 2.399 75 Q HA 0.449 4.789 4.340 -0.000 0.000 0.276 75 Q C -0.436 175.588 176.000 0.039 0.000 1.098 75 Q CA -1.228 54.601 55.803 0.044 0.000 0.827 75 Q CB 2.469 31.233 28.738 0.043 0.000 1.386 75 Q HN 0.830 nan 8.270 nan 0.000 0.443 76 R N -0.248 120.269 120.500 0.029 0.000 2.585 76 R HA 0.222 4.562 4.340 -0.000 0.000 0.275 76 R C 0.570 176.889 176.300 0.031 0.000 1.018 76 R CA 1.181 57.297 56.100 0.026 0.000 1.072 76 R CB -0.175 30.135 30.300 0.018 0.000 0.953 76 R HN 0.851 nan 8.270 nan 0.000 0.419 77 G N 1.514 110.335 108.800 0.034 0.000 2.217 77 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.246 77 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.246 77 G C -0.370 174.561 174.900 0.053 0.000 0.990 77 G CA 0.276 45.401 45.100 0.041 0.000 0.627 77 G HN 0.723 nan 8.290 nan 0.000 0.522 78 D N 0.765 121.196 120.400 0.053 0.000 2.371 78 D HA 0.523 5.163 4.640 -0.000 0.000 0.242 78 D C 0.558 176.895 176.300 0.062 0.000 1.218 78 D CA 0.221 54.257 54.000 0.059 0.000 0.945 78 D CB 0.661 41.496 40.800 0.058 0.000 1.137 78 D HN 0.452 nan 8.370 nan 0.000 0.464 79 E N -0.417 119.821 120.200 0.064 0.000 2.227 79 E HA 0.485 4.835 4.350 -0.000 0.000 0.268 79 E C -1.281 175.355 176.600 0.060 0.000 0.907 79 E CA -0.824 55.619 56.400 0.071 0.000 0.786 79 E CB 1.986 31.740 29.700 0.089 0.000 1.191 79 E HN 0.014 nan 8.360 nan 0.000 0.411 80 V N 4.839 124.795 119.914 0.071 0.000 2.378 80 V HA 0.323 4.443 4.120 -0.000 0.000 0.288 80 V C -0.028 176.102 176.094 0.059 0.000 1.016 80 V CA -0.603 61.733 62.300 0.060 0.000 0.840 80 V CB 1.158 33.028 31.823 0.079 0.000 0.994 80 V HN 0.633 nan 8.190 nan 0.000 0.431 81 I N 6.966 127.541 120.570 0.009 0.000 2.496 81 I HA 0.349 4.519 4.170 -0.000 0.000 0.285 81 I C -0.429 175.696 176.117 0.013 0.000 1.080 81 I CA 0.119 61.406 61.300 -0.023 0.000 1.404 81 I CB 0.867 38.792 38.000 -0.126 0.000 1.403 81 I HN 0.509 nan 8.210 nan 0.000 0.539 82 L N 4.148 125.385 121.223 0.022 0.000 2.568 82 L HA 0.571 4.911 4.340 -0.000 0.000 0.257 82 L C -0.479 176.412 176.870 0.034 0.000 1.024 82 L CA -0.947 53.924 54.840 0.052 0.000 0.854 82 L CB 0.680 42.802 42.059 0.105 0.000 1.460 82 L HN 0.325 nan 8.230 nan 0.000 0.409 83 E N 0.645 120.896 120.200 0.085 0.000 2.384 83 E HA 0.296 4.646 4.350 -0.000 0.000 0.266 83 E C 0.982 177.648 176.600 0.109 0.000 1.012 83 E CA 0.615 57.070 56.400 0.090 0.000 0.901 83 E CB 1.887 31.673 29.700 0.144 0.000 0.967 83 E HN 0.864 nan 8.360 nan 0.000 0.435 84 A N 4.628 127.482 122.820 0.057 0.000 2.032 84 A HA -0.179 4.141 4.320 -0.000 0.000 0.221 84 A C 0.996 178.809 177.584 0.381 0.000 1.165 84 A CA 1.589 53.657 52.037 0.051 0.000 0.645 84 A CB 0.059 19.083 19.000 0.040 0.000 0.807 84 A HN 0.550 nan 8.150 nan 0.000 0.453 85 D N -0.357 120.289 120.400 0.409 0.000 2.501 85 D HA 0.133 4.773 4.640 -0.000 0.000 0.226 85 D C 0.243 176.794 176.300 0.419 0.000 1.198 85 D CA 0.449 54.699 54.000 0.415 0.000 0.830 85 D CB 0.247 41.175 40.800 0.213 0.000 1.014 85 D HN 0.492 nan 8.370 nan 0.000 0.496 86 S N -0.846 115.157 115.700 0.505 0.000 2.603 86 S HA 0.074 4.544 4.470 -0.000 0.000 0.268 86 S C 1.287 176.164 174.600 0.462 0.000 1.317 86 S CA -0.331 58.097 58.200 0.380 0.000 1.012 86 S CB 1.918 65.317 63.200 0.332 0.000 0.926 86 S HN 0.203 nan 8.310 nan 0.000 0.539 87 H N 1.403 120.639 119.070 0.277 0.000 2.387 87 H HA 0.006 4.562 4.556 -0.000 0.000 0.299 87 H C 1.522 177.040 175.328 0.316 0.000 1.090 87 H CA 2.190 58.449 56.048 0.352 0.000 1.332 87 H CB -0.242 29.644 29.762 0.205 0.000 1.386 87 H HN 0.676 nan 8.280 nan 0.000 0.516 88 I N -0.635 120.166 120.570 0.385 0.000 2.264 88 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 88 I C 1.871 178.118 176.117 0.217 0.000 1.111 88 I CA 1.159 62.627 61.300 0.280 0.000 1.382 88 I CB -0.266 37.890 38.000 0.260 0.000 1.060 88 I HN 0.292 nan 8.210 nan 0.000 0.418 89 F N 0.034 120.046 119.950 0.104 0.000 2.219 89 F HA -0.111 4.416 4.527 -0.000 0.000 0.294 89 F C 1.837 177.531 175.800 -0.176 0.000 1.086 89 F CA 1.184 59.162 58.000 -0.037 0.000 1.330 89 F CB -0.229 38.749 39.000 -0.036 0.000 1.047 89 F HN -0.048 nan 8.300 nan 0.000 0.495 90 W N -1.986 119.209 121.300 -0.176 0.000 2.588 90 W HA 0.055 4.715 4.660 -0.000 0.000 0.277 90 W C 1.059 177.185 176.519 -0.655 0.000 1.221 90 W CA 0.628 57.675 57.345 -0.496 0.000 1.355 90 W CB -0.443 28.684 29.460 -0.555 0.000 1.083 90 W HN -0.107 nan 8.180 nan 0.000 0.581 91 Y N -0.166 120.039 120.300 -0.158 0.000 2.660 91 Y HA 0.240 4.790 4.550 -0.000 0.000 0.254 91 Y C 0.551 176.273 175.900 -0.296 0.000 1.176 91 Y CA -0.111 57.779 58.100 -0.351 0.000 1.195 91 Y CB -0.148 37.846 38.460 -0.778 0.000 1.190 91 Y HN -0.065 nan 8.280 nan 0.000 0.535 92 E N 0.150 120.310 120.200 -0.066 0.000 2.651 92 E HA 0.233 4.583 4.350 -0.000 0.000 0.213 92 E C 0.302 176.889 176.600 -0.021 0.000 1.028 92 E CA -0.039 56.369 56.400 0.014 0.000 1.183 92 E CB 0.510 30.264 29.700 0.090 0.000 1.188 92 E HN 0.173 nan 8.360 nan 0.000 0.444 93 V N -0.601 119.283 119.914 -0.050 0.000 3.078 93 V HA -0.353 3.767 4.120 -0.000 0.000 0.168 93 V C 1.201 177.244 176.094 -0.085 0.000 0.466 93 V CA 1.041 63.304 62.300 -0.062 0.000 1.138 93 V CB -2.653 29.154 31.823 -0.025 0.000 1.308 93 V HN 0.688 nan 8.190 nan 0.000 1.101 94 G N -1.347 107.379 108.800 -0.122 0.000 2.168 94 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.257 94 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.257 94 G C 1.092 175.955 174.900 -0.062 0.000 0.997 94 G CA 1.072 46.099 45.100 -0.121 0.000 0.708 94 G HN 2.152 nan 8.290 nan 0.000 0.520 95 A N 0.497 123.295 122.820 -0.037 0.000 1.948 95 A HA -0.037 4.283 4.320 -0.000 0.000 0.220 95 A C 2.455 180.036 177.584 -0.005 0.000 1.177 95 A CA 2.708 54.735 52.037 -0.015 0.000 0.636 95 A CB -0.537 18.463 19.000 -0.000 0.000 0.815 95 A HN 1.503 nan 8.150 nan 0.000 0.449 96 M N -1.271 118.333 119.600 0.006 0.000 2.149 96 M HA -0.054 4.426 4.480 -0.000 0.000 0.261 96 M C 2.099 178.408 176.300 0.014 0.000 1.064 96 M CA 2.018 57.331 55.300 0.022 0.000 1.102 96 M CB -0.670 31.960 32.600 0.050 0.000 1.369 96 M HN 0.257 nan 8.290 nan 0.000 0.408 97 A N 0.888 123.708 122.820 0.000 0.000 1.898 97 A HA 0.045 4.365 4.320 -0.000 0.000 0.214 97 A C 2.211 179.791 177.584 -0.007 0.000 1.183 97 A CA 1.512 53.548 52.037 -0.003 0.000 0.622 97 A CB -0.829 18.161 19.000 -0.017 0.000 0.824 97 A HN 0.385 nan 8.150 nan 0.000 0.444 98 V N -0.247 119.658 119.914 -0.015 0.000 2.283 98 V HA -0.168 3.951 4.120 -0.000 0.000 0.243 98 V C 2.453 178.540 176.094 -0.011 0.000 1.039 98 V CA 1.718 64.009 62.300 -0.015 0.000 1.016 98 V CB -0.742 31.069 31.823 -0.020 0.000 0.650 98 V HN 0.437 nan 8.190 nan 0.000 0.449 99 L N -0.225 120.993 121.223 -0.010 0.000 2.072 99 L HA 0.000 4.340 4.340 -0.000 0.000 0.205 99 L C 2.276 179.142 176.870 -0.006 0.000 1.079 99 L CA 1.841 56.675 54.840 -0.010 0.000 0.752 99 L CB -0.801 41.251 42.059 -0.013 0.000 0.906 99 L HN 0.245 nan 8.230 nan 0.000 0.436 100 S N -1.430 114.271 115.700 0.003 0.000 2.512 100 S HA 0.318 4.788 4.470 -0.000 0.000 0.216 100 S C 1.311 175.920 174.600 0.016 0.000 1.006 100 S CA 0.418 58.625 58.200 0.011 0.000 0.915 100 S CB 0.503 63.715 63.200 0.021 0.000 0.824 100 S HN 0.502 nan 8.310 nan 0.000 0.497 101 G N 2.314 111.121 108.800 0.012 0.000 2.249 101 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.273 101 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.273 101 G C 0.151 175.066 174.900 0.025 0.000 1.036 101 G CA 0.482 45.591 45.100 0.015 0.000 0.824 101 G HN 0.944 nan 8.290 nan 0.000 0.504 102 V N -3.149 116.784 119.914 0.031 0.000 2.850 102 V HA 0.891 5.011 4.120 -0.000 0.000 0.315 102 V C 0.591 176.713 176.094 0.046 0.000 1.064 102 V CA -1.624 60.702 62.300 0.043 0.000 0.979 102 V CB 1.970 33.824 31.823 0.053 0.000 1.039 102 V HN 0.175 nan 8.190 nan 0.000 0.452 103 M N 4.219 123.851 119.600 0.053 0.000 2.300 103 M HA 0.516 4.996 4.480 -0.000 0.000 0.348 103 M C -2.669 173.675 176.300 0.073 0.000 1.151 103 M CA -1.862 53.470 55.300 0.054 0.000 1.046 103 M CB 1.775 34.400 32.600 0.042 0.000 1.647 103 M HN 0.549 nan 8.290 nan 0.000 0.451 104 P HA 0.164 nan 4.420 nan 0.000 0.282 104 P C -1.036 176.280 177.300 0.027 0.000 1.249 104 P CA -0.088 63.073 63.100 0.101 0.000 0.806 104 P CB 1.000 32.839 31.700 0.230 0.000 0.984 105 H N 3.333 122.358 119.070 -0.075 0.000 2.645 105 H HA 0.406 4.962 4.556 -0.000 0.000 0.257 105 H C -2.520 172.709 175.328 -0.165 0.000 1.269 105 H CA -2.569 53.411 56.048 -0.113 0.000 1.409 105 H CB 0.320 30.029 29.762 -0.088 0.000 1.434 105 H HN 0.146 nan 8.280 nan 0.000 0.505 106 P HA 0.015 nan 4.420 nan 0.000 0.268 106 P C -0.642 176.652 177.300 -0.011 0.000 1.204 106 P CA -0.082 62.898 63.100 -0.199 0.000 0.768 106 P CB 1.161 32.581 31.700 -0.466 0.000 0.842 107 V N 6.012 125.916 119.914 -0.017 0.000 2.443 107 V HA 0.344 4.464 4.120 -0.000 0.000 0.293 107 V C -2.083 174.000 176.094 -0.018 0.000 1.021 107 V CA -2.099 60.198 62.300 -0.005 0.000 0.848 107 V CB 1.903 33.709 31.823 -0.027 0.000 0.998 107 V HN 0.543 nan 8.190 nan 0.000 0.424 108 P HA 0.286 nan 4.420 nan 0.000 0.269 108 P C -0.038 177.242 177.300 -0.033 0.000 1.209 108 P CA 0.389 63.481 63.100 -0.013 0.000 0.776 108 P CB 1.302 32.997 31.700 -0.009 0.000 0.876 109 G N 1.541 110.308 108.800 -0.054 0.000 2.630 109 G HA2 0.603 4.563 3.960 -0.000 0.000 0.296 109 G HA3 0.603 4.563 3.960 -0.000 0.000 0.296 109 G C -1.360 173.478 174.900 -0.103 0.000 1.285 109 G CA -0.814 44.232 45.100 -0.091 0.000 0.958 109 G HN 0.245 nan 8.290 nan 0.000 0.479 110 K N 0.692 121.030 120.400 -0.103 0.000 2.389 110 K HA 0.362 4.682 4.320 -0.000 0.000 0.261 110 K C 0.013 176.544 176.600 -0.115 0.000 1.014 110 K CA -0.567 55.667 56.287 -0.088 0.000 0.920 110 K CB 0.756 33.220 32.500 -0.060 0.000 1.149 110 K HN 0.642 nan 8.250 nan 0.000 0.444 111 N N 2.421 121.040 118.700 -0.134 0.000 2.738 111 N HA -0.267 4.473 4.740 -0.000 0.000 0.249 111 N C 0.558 175.929 175.510 -0.230 0.000 1.047 111 N CA 0.347 53.315 53.050 -0.137 0.000 0.707 111 N CB -0.780 37.665 38.487 -0.071 0.000 0.937 111 N HN 0.977 nan 8.380 nan 0.000 0.545 112 G N -1.539 106.960 108.800 -0.501 0.000 2.267 112 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.257 112 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.257 112 G C 0.225 174.979 174.900 -0.243 0.000 0.998 112 G CA 0.440 45.135 45.100 -0.674 0.000 0.620 112 G HN 1.060 nan 8.290 nan 0.000 0.529 113 A N 0.900 123.626 122.820 -0.158 0.000 2.269 113 A HA 0.794 5.114 4.320 -0.000 0.000 0.302 113 A C 0.454 177.990 177.584 -0.079 0.000 1.266 113 A CA -0.128 51.856 52.037 -0.087 0.000 0.894 113 A CB 0.220 19.183 19.000 -0.063 0.000 1.147 113 A HN 0.464 nan 8.150 nan 0.000 0.537 114 M N 2.261 121.825 119.600 -0.061 0.000 2.211 114 M HA 0.108 4.588 4.480 -0.000 0.000 0.356 114 M C 0.030 176.299 176.300 -0.053 0.000 1.216 114 M CA -0.378 54.889 55.300 -0.055 0.000 1.134 114 M CB 0.580 33.153 32.600 -0.046 0.000 1.564 114 M HN 0.704 nan 8.290 nan 0.000 0.463 115 D N 4.596 124.965 120.400 -0.051 0.000 2.417 115 D HA 0.078 4.718 4.640 -0.000 0.000 0.250 115 D C -1.797 174.471 176.300 -0.053 0.000 1.166 115 D CA -1.692 52.279 54.000 -0.048 0.000 0.881 115 D CB 1.253 42.027 40.800 -0.043 0.000 1.164 115 D HN 0.260 nan 8.370 nan 0.000 0.467 116 P HA -0.161 nan 4.420 nan 0.000 0.216 116 P C 1.009 178.273 177.300 -0.059 0.000 1.150 116 P CA 1.113 64.179 63.100 -0.057 0.000 0.843 116 P CB 0.116 31.784 31.700 -0.053 0.000 0.787 117 D N -1.019 119.352 120.400 -0.050 0.000 2.224 117 D HA -0.166 4.474 4.640 -0.000 0.000 0.205 117 D C 0.997 177.261 176.300 -0.060 0.000 0.965 117 D CA 1.038 55.010 54.000 -0.047 0.000 0.852 117 D CB -0.537 40.242 40.800 -0.034 0.000 0.947 117 D HN 0.079 nan 8.370 nan 0.000 0.494 118 D N 0.518 120.881 120.400 -0.062 0.000 2.183 118 D HA -0.068 4.572 4.640 -0.000 0.000 0.203 118 D C 2.351 178.588 176.300 -0.105 0.000 0.969 118 D CA 0.421 54.380 54.000 -0.069 0.000 0.842 118 D CB 0.065 40.832 40.800 -0.055 0.000 0.957 118 D HN 0.151 nan 8.370 nan 0.000 0.484 119 V N 0.838 120.687 119.914 -0.109 0.000 2.307 119 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 119 V C 2.560 178.544 176.094 -0.185 0.000 1.045 119 V CA 1.469 63.681 62.300 -0.146 0.000 1.024 119 V CB -0.380 31.372 31.823 -0.117 0.000 0.651 119 V HN 0.108 nan 8.190 nan 0.000 0.449 120 R N 0.403 120.814 120.500 -0.148 0.000 2.083 120 R HA -0.197 4.143 4.340 -0.000 0.000 0.237 120 R C 2.346 178.545 176.300 -0.168 0.000 1.137 120 R CA 1.810 57.811 56.100 -0.165 0.000 0.951 120 R CB -0.204 30.048 30.300 -0.080 0.000 0.851 120 R HN 0.446 nan 8.270 nan 0.000 0.434 121 K N -0.497 119.827 120.400 -0.126 0.000 2.283 121 K HA -0.064 4.256 4.320 -0.000 0.000 0.202 121 K C 1.738 178.241 176.600 -0.162 0.000 1.048 121 K CA 1.019 57.240 56.287 -0.111 0.000 0.948 121 K CB 0.086 32.541 32.500 -0.074 0.000 0.742 121 K HN 0.242 nan 8.250 nan 0.000 0.458 122 A N 1.153 123.823 122.820 -0.251 0.000 2.169 122 A HA 0.081 4.401 4.320 -0.000 0.000 0.212 122 A C 0.949 178.250 177.584 -0.472 0.000 1.153 122 A CA -0.008 51.751 52.037 -0.465 0.000 0.756 122 A CB -0.163 18.419 19.000 -0.696 0.000 0.813 122 A HN 0.106 nan 8.150 nan 0.000 0.471 123 I N 2.083 122.456 120.570 -0.328 0.000 2.598 123 I HA 0.037 4.206 4.170 -0.000 0.000 0.284 123 I C 0.165 176.177 176.117 -0.176 0.000 1.140 123 I CA -0.387 60.753 61.300 -0.268 0.000 1.420 123 I CB 0.414 38.204 38.000 -0.350 0.000 1.387 123 I HN 0.189 nan 8.210 nan 0.000 0.553 124 R N 6.661 127.089 120.500 -0.119 0.000 2.491 124 R HA 0.314 4.654 4.340 -0.000 0.000 0.283 124 R C -2.212 174.122 176.300 0.056 0.000 1.072 124 R CA -1.677 54.374 56.100 -0.081 0.000 1.048 124 R CB -0.222 30.066 30.300 -0.020 0.000 0.983 124 R HN 0.310 nan 8.270 nan 0.000 0.450 125 P HA 0.153 nan 4.420 nan 0.000 0.274 125 P C -0.365 177.100 177.300 0.275 0.000 1.246 125 P CA -0.641 62.584 63.100 0.209 0.000 0.795 125 P CB 0.516 32.373 31.700 0.262 0.000 1.006 126 R N 2.729 123.338 120.500 0.181 0.000 2.288 126 R HA 0.319 4.659 4.340 -0.000 0.000 0.330 126 R C -0.605 175.764 176.300 0.115 0.000 1.069 126 R CA 0.302 56.488 56.100 0.143 0.000 0.941 126 R CB -1.181 29.173 30.300 0.090 0.000 0.998 126 R HN 0.465 nan 8.270 nan 0.000 0.452 127 N N 4.418 123.169 118.700 0.085 0.000 2.446 127 N HA 0.099 4.839 4.740 -0.000 0.000 0.272 127 N C 0.313 175.756 175.510 -0.112 0.000 1.127 127 N CA -0.497 52.504 53.050 -0.081 0.000 0.896 127 N CB 1.302 39.581 38.487 -0.347 0.000 1.658 127 N HN 0.594 nan 8.380 nan 0.000 0.483 128 I N 2.321 122.820 120.570 -0.120 0.000 2.423 128 I HA -0.239 3.931 4.170 -0.000 0.000 0.254 128 I C 1.561 177.555 176.117 -0.204 0.000 1.151 128 I CA 1.303 62.513 61.300 -0.150 0.000 1.421 128 I CB -0.006 37.875 38.000 -0.198 0.000 1.079 128 I HN 0.546 nan 8.210 nan 0.000 0.431 129 H N -0.309 118.576 119.070 -0.308 0.000 2.529 129 H HA 0.033 4.589 4.556 -0.000 0.000 0.277 129 H C -0.092 175.210 175.328 -0.044 0.000 0.999 129 H CA 0.363 56.251 56.048 -0.266 0.000 1.256 129 H CB 0.071 29.561 29.762 -0.454 0.000 1.402 129 H HN 0.162 nan 8.280 nan 0.000 0.566 130 F N 1.951 121.981 119.950 0.134 0.000 2.422 130 F HA 0.350 4.877 4.527 -0.000 0.000 0.333 130 F C -1.709 174.127 175.800 0.061 0.000 1.095 130 F CA -3.854 54.199 58.000 0.089 0.000 1.038 130 F CB 0.448 39.497 39.000 0.081 0.000 1.156 130 F HN -0.111 nan 8.300 nan 0.000 0.483 131 P HA 0.173 nan 4.420 nan 0.000 0.274 131 P C -0.655 176.730 177.300 0.141 0.000 1.256 131 P CA -0.652 62.540 63.100 0.153 0.000 0.795 131 P CB 0.919 32.688 31.700 0.115 0.000 1.038 132 R N 0.224 120.784 120.500 0.100 0.000 2.254 132 R HA 0.268 4.608 4.340 -0.000 0.000 0.318 132 R C -0.585 175.751 176.300 0.061 0.000 1.031 132 R CA -0.250 55.900 56.100 0.084 0.000 0.905 132 R CB 0.171 30.514 30.300 0.071 0.000 1.050 132 R HN 0.362 nan 8.270 nan 0.000 0.456 133 T N 3.173 117.751 114.554 0.040 0.000 2.738 133 T HA 0.042 4.392 4.350 -0.000 0.000 0.293 133 T C 1.053 175.760 174.700 0.012 0.000 0.913 133 T CA -0.067 62.037 62.100 0.006 0.000 1.103 133 T CB 0.917 69.754 68.868 -0.052 0.000 0.880 133 T HN 0.744 nan 8.240 nan 0.000 0.526 134 S N 2.730 118.442 115.700 0.020 0.000 2.526 134 S HA 0.365 4.835 4.470 -0.000 0.000 0.220 134 S C -0.023 174.574 174.600 -0.006 0.000 1.017 134 S CA -0.537 57.677 58.200 0.023 0.000 0.930 134 S CB 0.057 63.288 63.200 0.051 0.000 0.856 134 S HN 0.433 nan 8.310 nan 0.000 0.497 135 L N 0.728 121.942 121.223 -0.015 0.000 2.472 135 L HA 0.691 5.031 4.340 -0.000 0.000 0.260 135 L C -2.063 174.787 176.870 -0.034 0.000 0.963 135 L CA -0.779 54.033 54.840 -0.047 0.000 0.829 135 L CB 1.997 44.050 42.059 -0.010 0.000 1.348 135 L HN 0.226 nan 8.230 nan 0.000 0.408 136 I N 3.851 124.394 120.570 -0.046 0.000 2.436 136 I HA 0.766 4.936 4.170 -0.000 0.000 0.289 136 I C -0.384 175.743 176.117 0.016 0.000 1.010 136 I CA -0.570 60.714 61.300 -0.027 0.000 1.098 136 I CB 1.998 39.967 38.000 -0.052 0.000 1.266 136 I HN 0.787 nan 8.210 nan 0.000 0.434 137 A N 7.732 130.585 122.820 0.056 0.000 2.330 137 A HA 0.885 5.205 4.320 -0.000 0.000 0.327 137 A C -0.757 176.870 177.584 0.072 0.000 1.155 137 A CA -0.453 51.649 52.037 0.109 0.000 0.803 137 A CB 0.821 19.936 19.000 0.192 0.000 1.208 137 A HN 0.663 nan 8.150 nan 0.000 0.477 138 I N 1.322 121.916 120.570 0.040 0.000 2.465 138 I HA 0.324 4.494 4.170 -0.000 0.000 0.291 138 I C -0.075 176.053 176.117 0.018 0.000 1.014 138 I CA -0.297 61.019 61.300 0.026 0.000 1.093 138 I CB 2.141 40.138 38.000 -0.006 0.000 1.267 138 I HN 0.795 nan 8.210 nan 0.000 0.431 139 E N 5.509 125.751 120.200 0.069 0.000 2.109 139 E HA 0.224 4.574 4.350 -0.000 0.000 0.278 139 E C -0.959 175.657 176.600 0.026 0.000 0.954 139 E CA -0.564 55.874 56.400 0.062 0.000 0.779 139 E CB 0.944 30.724 29.700 0.133 0.000 1.093 139 E HN 0.405 nan 8.360 nan 0.000 0.401 140 N N 3.048 121.715 118.700 -0.056 0.000 2.469 140 N HA 0.171 4.911 4.740 -0.000 0.000 0.253 140 N C -1.824 173.632 175.510 -0.089 0.000 0.970 140 N CA 0.192 53.170 53.050 -0.120 0.000 0.940 140 N CB 1.050 39.349 38.487 -0.313 0.000 1.128 140 N HN 0.655 nan 8.380 nan 0.000 0.503 141 T N 0.255 114.787 114.554 -0.037 0.000 1.256 141 T HA -0.169 4.181 4.350 -0.000 0.000 0.701 141 T C -0.971 173.750 174.700 0.035 0.000 0.968 141 T CA -0.553 61.548 62.100 0.003 0.000 3.707 141 T CB -1.939 66.931 68.868 0.003 0.000 2.124 141 T HN 0.661 nan 8.240 nan 0.000 0.419 142 H N 4.153 123.212 119.070 -0.017 0.000 2.723 142 H HA 0.337 4.893 4.556 -0.000 0.000 0.294 142 H C 1.133 176.471 175.328 0.017 0.000 1.079 142 H CA 0.242 56.296 56.048 0.010 0.000 1.411 142 H CB 1.416 31.182 29.762 0.008 0.000 1.439 142 H HN 0.717 nan 8.280 nan 0.000 0.474 143 N N 4.349 122.887 118.700 -0.270 0.000 2.051 143 N HA -0.185 4.555 4.740 -0.000 0.000 0.192 143 N C 1.995 177.445 175.510 -0.101 0.000 1.049 143 N CA 1.073 54.036 53.050 -0.145 0.000 0.845 143 N CB -0.101 38.319 38.487 -0.112 0.000 1.031 143 N HN 0.521 nan 8.380 nan 0.000 0.425 144 R N 0.609 120.995 120.500 -0.189 0.000 2.139 144 R HA -0.079 4.261 4.340 -0.000 0.000 0.243 144 R C 1.645 178.003 176.300 0.097 0.000 1.145 144 R CA 1.818 57.904 56.100 -0.024 0.000 0.976 144 R CB -1.088 29.193 30.300 -0.032 0.000 0.866 144 R HN 0.555 nan 8.270 nan 0.000 0.449 145 S N -1.608 114.265 115.700 0.288 0.000 2.607 145 S HA 0.140 4.610 4.470 -0.000 0.000 0.224 145 S C 1.068 175.723 174.600 0.092 0.000 0.969 145 S CA 0.515 58.829 58.200 0.190 0.000 0.927 145 S CB 0.323 63.630 63.200 0.179 0.000 0.772 145 S HN 0.522 nan 8.310 nan 0.000 0.533 146 G N 0.174 109.018 108.800 0.072 0.000 2.181 146 G HA2 0.290 4.250 3.960 -0.000 0.000 0.152 146 G HA3 0.290 4.250 3.960 -0.000 0.000 0.152 146 G C 0.687 175.597 174.900 0.017 0.000 1.026 146 G CA -0.169 44.948 45.100 0.027 0.000 0.699 146 G HN 1.669 nan 8.290 nan 0.000 0.497 147 G N -0.661 108.156 108.800 0.029 0.000 2.272 147 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.280 147 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.280 147 G C 0.447 175.351 174.900 0.007 0.000 1.067 147 G CA 0.654 45.760 45.100 0.011 0.000 0.902 147 G HN 0.830 nan 8.290 nan 0.000 0.500 148 R N -0.803 119.726 120.500 0.048 0.000 2.539 148 R HA 0.438 4.778 4.340 -0.000 0.000 0.275 148 R C 0.458 176.769 176.300 0.019 0.000 1.077 148 R CA -0.665 55.450 56.100 0.025 0.000 1.097 148 R CB 1.024 31.341 30.300 0.028 0.000 1.018 148 R HN 0.179 nan 8.270 nan 0.000 0.483 149 V N 3.488 123.401 119.914 -0.001 0.000 2.385 149 V HA 0.123 4.243 4.120 -0.000 0.000 0.269 149 V C 0.416 176.513 176.094 0.005 0.000 1.043 149 V CA -0.700 61.600 62.300 0.001 0.000 0.906 149 V CB 1.494 33.328 31.823 0.019 0.000 0.995 149 V HN 0.375 nan 8.190 nan 0.000 0.467 150 V N 8.552 128.458 119.914 -0.013 0.000 2.508 150 V HA 0.204 4.324 4.120 -0.000 0.000 0.281 150 V C -1.921 174.201 176.094 0.047 0.000 1.041 150 V CA -1.376 60.919 62.300 -0.008 0.000 1.016 150 V CB 1.063 32.866 31.823 -0.034 0.000 0.984 150 V HN 0.766 nan 8.190 nan 0.000 0.478 151 P HA 0.079 nan 4.420 nan 0.000 0.269 151 P C 0.653 178.027 177.300 0.124 0.000 1.209 151 P CA -0.384 62.766 63.100 0.083 0.000 0.776 151 P CB 0.656 32.374 31.700 0.030 0.000 0.876 152 L N 2.729 124.047 121.223 0.159 0.000 2.083 152 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 152 L C 1.956 178.825 176.870 -0.001 0.000 1.083 152 L CA 2.021 56.950 54.840 0.148 0.000 0.752 152 L CB -0.963 41.127 42.059 0.051 0.000 0.899 152 L HN 0.321 nan 8.230 nan 0.000 0.433 153 E N -0.503 119.677 120.200 -0.032 0.000 2.204 153 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 153 E C 1.970 178.506 176.600 -0.107 0.000 0.989 153 E CA 1.197 57.539 56.400 -0.096 0.000 0.824 153 E CB -0.214 29.450 29.700 -0.060 0.000 0.756 153 E HN 0.653 nan 8.360 nan 0.000 0.477 154 N N -0.334 118.331 118.700 -0.058 0.000 2.106 154 N HA -0.090 4.650 4.740 -0.000 0.000 0.188 154 N C 1.621 177.085 175.510 -0.076 0.000 1.029 154 N CA 1.622 54.638 53.050 -0.057 0.000 0.848 154 N CB -0.104 38.364 38.487 -0.031 0.000 1.007 154 N HN 0.178 nan 8.380 nan 0.000 0.423 155 I N 0.371 120.909 120.570 -0.054 0.000 2.286 155 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 155 I C 2.429 178.429 176.117 -0.196 0.000 1.115 155 I CA 0.938 62.210 61.300 -0.046 0.000 1.392 155 I CB -0.297 37.753 38.000 0.083 0.000 1.065 155 I HN 0.279 nan 8.210 nan 0.000 0.418 156 K N 1.444 121.577 120.400 -0.446 0.000 2.026 156 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 156 K C 1.956 178.323 176.600 -0.388 0.000 1.048 156 K CA 1.746 57.509 56.287 -0.873 0.000 0.929 156 K CB -0.054 31.877 32.500 -0.948 0.000 0.713 156 K HN 0.309 nan 8.250 nan 0.000 0.439 157 E N 0.385 120.445 120.200 -0.233 0.000 2.077 157 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 157 E C 2.090 178.635 176.600 -0.091 0.000 0.989 157 E CA 1.433 57.755 56.400 -0.131 0.000 0.800 157 E CB -0.109 29.533 29.700 -0.096 0.000 0.746 157 E HN 0.390 nan 8.360 nan 0.000 0.452 158 I N 0.656 121.173 120.570 -0.088 0.000 2.315 158 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 158 I C 2.735 178.830 176.117 -0.037 0.000 1.117 158 I CA 0.427 61.692 61.300 -0.058 0.000 1.404 158 I CB -0.228 37.741 38.000 -0.052 0.000 1.071 158 I HN 0.305 nan 8.210 nan 0.000 0.419 159 C N 0.734 120.013 119.300 -0.036 0.000 2.429 159 C HA -0.184 4.276 4.460 -0.000 0.000 0.277 159 C C 3.024 178.031 174.990 0.028 0.000 1.262 159 C CA 1.943 60.974 59.018 0.023 0.000 1.733 159 C CB -1.028 26.773 27.740 0.102 0.000 2.010 159 C HN 0.484 nan 8.230 nan 0.000 0.483 160 T N 1.189 115.742 114.554 -0.001 0.000 2.746 160 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 160 T C 1.626 176.348 174.700 0.037 0.000 1.039 160 T CA 1.993 64.102 62.100 0.016 0.000 1.142 160 T CB -0.296 68.566 68.868 -0.010 0.000 0.866 160 T HN 0.595 nan 8.240 nan 0.000 0.444 161 I N 1.225 121.814 120.570 0.031 0.000 2.226 161 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 161 I C 2.894 179.089 176.117 0.129 0.000 1.100 161 I CA 1.071 62.420 61.300 0.081 0.000 1.374 161 I CB -0.452 37.554 38.000 0.010 0.000 1.057 161 I HN 0.191 nan 8.210 nan 0.000 0.413 162 A N 0.773 123.622 122.820 0.049 0.000 1.902 162 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 162 A C 2.311 179.942 177.584 0.079 0.000 1.181 162 A CA 1.704 53.768 52.037 0.044 0.000 0.623 162 A CB -0.463 18.538 19.000 0.001 0.000 0.818 162 A HN 0.299 nan 8.150 nan 0.000 0.443 163 K N -0.301 120.137 120.400 0.063 0.000 2.063 163 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 163 K C 1.952 178.579 176.600 0.045 0.000 1.048 163 K CA 1.700 58.018 56.287 0.051 0.000 0.928 163 K CB -0.199 32.328 32.500 0.046 0.000 0.713 163 K HN 0.622 nan 8.250 nan 0.000 0.442 164 E N -0.340 119.890 120.200 0.051 0.000 2.153 164 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 164 E C 1.525 178.058 176.600 -0.113 0.000 0.988 164 E CA 0.904 57.288 56.400 -0.028 0.000 0.811 164 E CB 0.018 29.697 29.700 -0.036 0.000 0.746 164 E HN 0.465 nan 8.360 nan 0.000 0.466 165 H N -1.229 117.837 119.070 -0.005 0.000 2.586 165 H HA 0.154 4.710 4.556 -0.000 0.000 0.273 165 H C 1.012 176.340 175.328 -0.000 0.000 0.997 165 H CA 0.554 56.599 56.048 -0.004 0.000 1.177 165 H CB 1.153 30.908 29.762 -0.013 0.000 1.471 165 H HN 0.274 nan 8.280 nan 0.000 0.538 166 G N 1.944 110.800 108.800 0.093 0.000 2.221 166 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.265 166 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.265 166 G C 0.045 174.977 174.900 0.054 0.000 1.041 166 G CA 0.165 45.300 45.100 0.059 0.000 0.807 166 G HN 0.311 nan 8.290 nan 0.000 0.502 167 I N 0.422 121.022 120.570 0.049 0.000 2.437 167 I HA 0.276 4.446 4.170 -0.000 0.000 0.298 167 I C 0.377 176.470 176.117 -0.040 0.000 0.984 167 I CA -1.107 60.197 61.300 0.006 0.000 1.214 167 I CB 1.078 39.072 38.000 -0.010 0.000 1.365 167 I HN 0.020 nan 8.210 nan 0.000 0.469 168 N N 4.258 122.898 118.700 -0.099 0.000 2.503 168 N HA 0.327 5.067 4.740 -0.000 0.000 0.267 168 N C -0.837 174.532 175.510 -0.236 0.000 1.214 168 N CA -0.186 52.724 53.050 -0.232 0.000 0.959 168 N CB 1.916 40.101 38.487 -0.504 0.000 1.142 168 N HN 0.176 nan 8.380 nan 0.000 0.455 169 V N 1.360 121.135 119.914 -0.231 0.000 2.531 169 V HA 0.197 4.317 4.120 -0.000 0.000 0.301 169 V C -0.272 175.770 176.094 -0.086 0.000 1.034 169 V CA -0.708 61.521 62.300 -0.118 0.000 0.865 169 V CB 1.689 33.487 31.823 -0.042 0.000 0.995 169 V HN 0.643 nan 8.190 nan 0.000 0.424 170 H N 5.476 124.480 119.070 -0.109 0.000 2.529 170 H HA 0.587 5.143 4.556 -0.000 0.000 0.348 170 H C -1.420 173.921 175.328 0.021 0.000 1.079 170 H CA -0.739 55.299 56.048 -0.016 0.000 1.198 170 H CB 1.842 31.646 29.762 0.069 0.000 1.521 170 H HN 0.553 nan 8.280 nan 0.000 0.514 171 I N 4.483 124.740 120.570 -0.522 0.000 2.321 171 I HA -0.009 4.161 4.170 -0.000 0.000 0.291 171 I C 0.082 175.860 176.117 -0.564 0.000 0.998 171 I CA -0.560 60.512 61.300 -0.381 0.000 1.227 171 I CB 1.262 39.156 38.000 -0.176 0.000 1.368 171 I HN 0.542 nan 8.210 nan 0.000 0.466 172 D N 6.437 126.665 120.400 -0.286 0.000 2.435 172 D HA 0.120 4.760 4.640 -0.000 0.000 0.230 172 D C 0.729 176.984 176.300 -0.075 0.000 1.215 172 D CA -0.157 53.779 54.000 -0.107 0.000 0.947 172 D CB 0.979 41.814 40.800 0.058 0.000 1.048 172 D HN 0.702 nan 8.370 nan 0.000 0.512 173 G N 2.581 111.342 108.800 -0.064 0.000 3.782 173 G HA2 0.338 4.298 3.960 -0.000 0.000 0.288 173 G HA3 0.338 4.298 3.960 -0.000 0.000 0.288 173 G C 1.263 176.209 174.900 0.077 0.000 1.300 173 G CA 0.204 45.297 45.100 -0.011 0.000 1.261 173 G HN 0.523 nan 8.290 nan 0.000 0.591 174 A N 1.235 124.078 122.820 0.039 0.000 1.927 174 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 174 A C 2.021 179.673 177.584 0.114 0.000 1.185 174 A CA 0.993 53.059 52.037 0.049 0.000 0.639 174 A CB -0.094 18.872 19.000 -0.056 0.000 0.820 174 A HN 0.391 nan 8.150 nan 0.000 0.451 175 R N -1.356 119.191 120.500 0.078 0.000 2.865 175 R HA 0.319 4.659 4.340 -0.000 0.000 0.370 175 R C 0.590 176.945 176.300 0.091 0.000 1.168 175 R CA -0.262 55.908 56.100 0.117 0.000 1.058 175 R CB 0.052 30.399 30.300 0.079 0.000 1.419 175 R HN 0.445 nan 8.270 nan 0.000 0.580 176 I N 0.025 120.630 120.570 0.059 0.000 2.493 176 I HA -0.150 4.019 4.170 -0.000 0.000 0.254 176 I C 1.126 177.171 176.117 -0.120 0.000 1.160 176 I CA 1.452 62.696 61.300 -0.093 0.000 1.445 176 I CB 0.036 37.962 38.000 -0.122 0.000 1.086 176 I HN 0.158 nan 8.210 nan 0.000 0.433 177 F N 0.445 120.461 119.950 0.111 0.000 2.325 177 F HA -0.074 4.453 4.527 -0.000 0.000 0.299 177 F C 2.153 178.020 175.800 0.113 0.000 1.090 177 F CA 1.244 59.292 58.000 0.079 0.000 1.392 177 F CB -0.931 38.105 39.000 0.060 0.000 1.053 177 F HN 0.146 nan 8.300 nan 0.000 0.521 178 N N 0.109 118.985 118.700 0.293 0.000 2.142 178 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 178 N C 2.015 177.685 175.510 0.267 0.000 1.023 178 N CA 1.211 54.465 53.050 0.340 0.000 0.852 178 N CB -0.370 38.307 38.487 0.317 0.000 0.998 178 N HN 0.211 nan 8.380 nan 0.000 0.424 179 A N 0.102 123.003 122.820 0.134 0.000 1.877 179 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 179 A C 2.280 179.988 177.584 0.206 0.000 1.186 179 A CA 1.904 53.996 52.037 0.093 0.000 0.620 179 A CB -1.105 17.844 19.000 -0.085 0.000 0.822 179 A HN 0.302 nan 8.150 nan 0.000 0.443 180 S N -0.592 115.248 115.700 0.234 0.000 2.368 180 S HA -0.131 4.339 4.470 -0.000 0.000 0.225 180 S C 1.906 176.603 174.600 0.163 0.000 1.030 180 S CA 1.488 59.821 58.200 0.222 0.000 0.999 180 S CB -0.417 62.858 63.200 0.125 0.000 0.844 180 S HN 0.359 nan 8.310 nan 0.000 0.459 181 I N 1.939 122.626 120.570 0.194 0.000 2.286 181 I HA -0.073 4.096 4.170 -0.000 0.000 0.248 181 I C 2.754 178.984 176.117 0.188 0.000 1.115 181 I CA 1.325 62.723 61.300 0.163 0.000 1.392 181 I CB -1.805 36.267 38.000 0.119 0.000 1.065 181 I HN 0.400 nan 8.210 nan 0.000 0.418 182 A N 0.507 123.475 122.820 0.246 0.000 1.929 182 A HA -0.126 4.193 4.320 -0.000 0.000 0.216 182 A C 2.443 180.092 177.584 0.108 0.000 1.176 182 A CA 1.803 53.945 52.037 0.174 0.000 0.628 182 A CB -0.525 18.521 19.000 0.077 0.000 0.816 182 A HN 0.526 nan 8.150 nan 0.000 0.444 183 S N -2.464 113.305 115.700 0.115 0.000 2.486 183 S HA 0.375 4.845 4.470 -0.000 0.000 0.220 183 S C 1.536 176.163 174.600 0.046 0.000 1.011 183 S CA 1.176 59.428 58.200 0.087 0.000 0.921 183 S CB -0.075 63.207 63.200 0.136 0.000 0.785 183 S HN 1.869 nan 8.310 nan 0.000 0.517 184 G N 0.569 109.396 108.800 0.045 0.000 2.179 184 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 184 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 184 G C 0.029 174.904 174.900 -0.043 0.000 0.977 184 G CA 0.098 45.203 45.100 0.008 0.000 0.641 184 G HN 0.724 nan 8.290 nan 0.000 0.533 185 V N 2.292 122.158 119.914 -0.079 0.000 2.432 185 V HA 0.395 4.515 4.120 -0.000 0.000 0.271 185 V C -1.411 174.527 176.094 -0.259 0.000 1.046 185 V CA -1.379 60.776 62.300 -0.242 0.000 0.945 185 V CB 1.368 32.885 31.823 -0.510 0.000 0.992 185 V HN 0.106 nan 8.190 nan 0.000 0.471 186 P HA 0.041 nan 4.420 nan 0.000 0.269 186 P C 1.046 178.170 177.300 -0.293 0.000 1.209 186 P CA -0.119 62.857 63.100 -0.207 0.000 0.776 186 P CB 0.658 32.254 31.700 -0.173 0.000 0.876 187 V N 2.125 121.844 119.914 -0.325 0.000 2.594 187 V HA -0.283 3.837 4.120 -0.000 0.000 0.253 187 V C 1.724 177.625 176.094 -0.321 0.000 1.069 187 V CA 1.981 64.040 62.300 -0.401 0.000 1.082 187 V CB -1.582 29.560 31.823 -1.135 0.000 0.680 187 V HN 0.577 nan 8.190 nan 0.000 0.469 188 K N 0.207 120.417 120.400 -0.317 0.000 2.280 188 K HA -0.121 4.199 4.320 -0.000 0.000 0.202 188 K C 1.837 178.356 176.600 -0.135 0.000 1.047 188 K CA 1.584 57.771 56.287 -0.167 0.000 0.942 188 K CB -0.329 32.087 32.500 -0.140 0.000 0.739 188 K HN 0.449 nan 8.250 nan 0.000 0.457 189 E N 0.609 120.688 120.200 -0.201 0.000 2.112 189 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 189 E C 1.861 178.386 176.600 -0.125 0.000 0.979 189 E CA 1.050 57.317 56.400 -0.222 0.000 0.814 189 E CB -0.301 29.239 29.700 -0.266 0.000 0.762 189 E HN 0.422 nan 8.360 nan 0.000 0.460 190 Y N 1.185 121.479 120.300 -0.010 0.000 2.163 190 Y HA -0.086 4.464 4.550 -0.000 0.000 0.288 190 Y C 2.471 178.411 175.900 0.067 0.000 1.136 190 Y CA 0.966 59.106 58.100 0.066 0.000 1.147 190 Y CB -0.898 37.575 38.460 0.023 0.000 0.987 190 Y HN 0.021 nan 8.280 nan 0.000 0.509 191 A N -0.014 122.938 122.820 0.219 0.000 2.019 191 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 191 A C 2.554 180.163 177.584 0.042 0.000 1.164 191 A CA 1.519 53.657 52.037 0.168 0.000 0.644 191 A CB -1.429 17.737 19.000 0.277 0.000 0.805 191 A HN 0.471 nan 8.150 nan 0.000 0.449 192 G N -2.018 106.727 108.800 -0.091 0.000 2.470 192 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.220 192 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.220 192 G C 0.939 175.655 174.900 -0.306 0.000 1.121 192 G CA 0.871 45.816 45.100 -0.258 0.000 0.766 192 G HN 0.572 nan 8.290 nan 0.000 0.553 193 Y N 0.568 120.891 120.300 0.038 0.000 2.625 193 Y HA 0.642 5.192 4.550 0.000 0.000 0.285 193 Y C 0.977 176.887 175.900 0.016 0.000 1.168 193 Y CA -0.668 57.448 58.100 0.026 0.000 1.250 193 Y CB 0.050 38.531 38.460 0.034 0.000 1.130 193 Y HN 0.277 nan 8.280 nan 0.000 0.526 194 A N -0.862 122.022 122.820 0.107 0.000 2.515 194 A HA 0.465 4.785 4.320 -0.000 0.000 0.296 194 A C 0.223 177.807 177.584 0.001 0.000 1.094 194 A CA -0.599 51.466 52.037 0.048 0.000 0.718 194 A CB 1.161 20.183 19.000 0.037 0.000 1.307 194 A HN 0.149 nan 8.150 nan 0.000 0.408 195 D N 0.218 120.589 120.400 -0.047 0.000 2.183 195 D HA 0.046 4.686 4.640 -0.000 0.000 0.205 195 D C 0.661 176.866 176.300 -0.159 0.000 0.962 195 D CA 1.942 55.888 54.000 -0.091 0.000 0.849 195 D CB 0.308 41.034 40.800 -0.123 0.000 0.978 195 D HN 0.648 nan 8.370 nan 0.000 0.488 196 S N -0.467 115.177 115.700 -0.092 0.000 2.579 196 S HA 0.617 5.087 4.470 -0.000 0.000 0.272 196 S C -0.863 173.757 174.600 0.034 0.000 1.141 196 S CA -0.833 57.334 58.200 -0.055 0.000 0.843 196 S CB 2.782 65.884 63.200 -0.163 0.000 1.122 196 S HN -0.146 nan 8.310 nan 0.000 0.468 197 V N 2.665 122.593 119.914 0.023 0.000 2.808 197 V HA 0.627 4.746 4.120 -0.000 0.000 0.308 197 V C -0.791 175.292 176.094 -0.019 0.000 1.099 197 V CA -0.600 61.637 62.300 -0.105 0.000 0.920 197 V CB 2.022 33.775 31.823 -0.117 0.000 1.014 197 V HN 1.014 nan 8.190 nan 0.000 0.425 198 M N 6.439 126.031 119.600 -0.012 0.000 2.364 198 M HA 0.688 5.168 4.480 -0.000 0.000 0.334 198 M C -1.672 174.671 176.300 0.073 0.000 1.107 198 M CA -0.563 54.776 55.300 0.066 0.000 0.988 198 M CB 1.349 34.053 32.600 0.173 0.000 1.673 198 M HN 0.720 nan 8.290 nan 0.000 0.441 199 F N 2.831 122.731 119.950 -0.084 0.000 2.588 199 F HA 0.727 5.254 4.527 -0.000 0.000 0.310 199 F C -1.462 174.381 175.800 0.072 0.000 1.082 199 F CA -1.112 56.894 58.000 0.010 0.000 0.929 199 F CB 0.611 39.661 39.000 0.084 0.000 1.254 199 F HN 0.457 nan 8.300 nan 0.000 0.455 200 C N 3.596 123.004 119.300 0.180 0.000 2.401 200 C HA 0.483 4.943 4.460 -0.000 0.000 0.365 200 C C 1.432 176.529 174.990 0.179 0.000 1.250 200 C CA -0.406 58.648 59.018 0.060 0.000 2.131 200 C CB 0.777 28.545 27.740 0.048 0.000 2.445 200 C HN 1.004 nan 8.230 nan 0.000 0.550 201 L N 2.109 123.377 121.223 0.076 0.000 2.609 201 L HA 0.092 4.432 4.340 -0.000 0.000 0.230 201 L C 1.439 178.365 176.870 0.092 0.000 1.087 201 L CA 0.371 55.294 54.840 0.138 0.000 0.874 201 L CB -0.246 41.890 42.059 0.129 0.000 1.114 201 L HN 0.805 nan 8.230 nan 0.000 0.488 205 L N 0.874 122.140 121.223 0.072 0.000 2.599 205 L HA 0.143 4.483 4.340 -0.000 0.000 0.230 205 L C 1.594 178.482 176.870 0.031 0.000 1.141 205 L CA 0.419 55.282 54.840 0.039 0.000 0.877 205 L CB -0.206 41.883 42.059 0.050 0.000 1.009 205 L HN 0.387 nan 8.230 nan 0.000 0.447 206 C N -0.396 118.925 119.300 0.036 0.000 4.593 206 C HA -0.193 4.267 4.460 -0.000 0.000 0.263 206 C C 1.467 176.471 174.990 0.024 0.000 1.378 206 C CA -0.188 58.844 59.018 0.025 0.000 1.666 206 C CB -2.709 25.045 27.740 0.024 0.000 1.603 206 C HN 0.618 nan 8.230 nan 0.000 0.704 207 A N 0.829 123.671 122.820 0.036 0.000 2.386 207 A HA 0.540 4.860 4.320 -0.000 0.000 0.248 207 A C -0.445 177.160 177.584 0.035 0.000 1.082 207 A CA -0.160 51.902 52.037 0.042 0.000 0.789 207 A CB 0.316 19.357 19.000 0.068 0.000 1.025 207 A HN 0.293 nan 8.150 nan 0.000 0.490 208 P HA 0.041 nan 4.420 nan 0.000 0.217 208 P C -0.289 177.032 177.300 0.035 0.000 1.151 208 P CA 0.883 63.999 63.100 0.027 0.000 0.828 208 P CB 0.125 31.841 31.700 0.026 0.000 0.788 209 V N -1.965 117.989 119.914 0.068 0.000 2.932 209 V HA 0.713 4.833 4.120 -0.000 0.000 0.307 209 V C 0.038 176.203 176.094 0.119 0.000 1.147 209 V CA -0.204 62.140 62.300 0.074 0.000 0.951 209 V CB 1.313 33.192 31.823 0.094 0.000 1.031 209 V HN 0.390 nan 8.190 nan 0.000 0.426 210 G N 3.212 112.005 108.800 -0.012 0.000 2.662 210 G HA2 0.214 4.174 3.960 -0.000 0.000 0.686 210 G HA3 0.214 4.174 3.960 -0.000 0.000 0.686 210 G C -0.602 174.204 174.900 -0.157 0.000 1.271 210 G CA -0.121 44.877 45.100 -0.169 0.000 0.816 210 G HN 1.089 nan 8.290 nan 0.000 0.608 211 S N -1.885 113.605 115.700 -0.349 0.000 2.720 211 S HA 0.883 5.353 4.470 -0.000 0.000 0.287 211 S C -0.597 173.745 174.600 -0.431 0.000 1.168 211 S CA -0.292 57.700 58.200 -0.347 0.000 0.832 211 S CB 2.278 65.313 63.200 -0.275 0.000 1.166 211 S HN 1.538 nan 8.310 nan 0.000 0.493 212 V N 1.223 120.769 119.914 -0.612 0.000 2.841 212 V HA 0.600 4.720 4.120 -0.000 0.000 0.310 212 V C -1.083 174.819 176.094 -0.319 0.000 1.090 212 V CA -0.671 61.358 62.300 -0.451 0.000 0.930 212 V CB 1.965 33.481 31.823 -0.512 0.000 1.014 212 V HN 0.667 nan 8.190 nan 0.000 0.425 213 V N 4.113 123.972 119.914 -0.090 0.000 2.513 213 V HA 0.706 4.826 4.120 -0.000 0.000 0.299 213 V C -0.232 175.928 176.094 0.109 0.000 1.035 213 V CA -0.586 61.741 62.300 0.046 0.000 0.889 213 V CB 1.892 33.781 31.823 0.111 0.000 0.988 213 V HN 0.788 nan 8.190 nan 0.000 0.440 214 V N 1.635 121.619 119.914 0.116 0.000 2.769 214 V HA 1.151 5.271 4.120 -0.000 0.000 0.312 214 V C 0.134 176.334 176.094 0.178 0.000 1.061 214 V CA 0.140 62.518 62.300 0.131 0.000 0.931 214 V CB 1.307 33.155 31.823 0.042 0.000 1.010 214 V HN 1.261 nan 8.190 nan 0.000 0.433 215 G N 1.653 110.574 108.800 0.202 0.000 2.325 215 G HA2 0.378 4.338 3.960 -0.000 0.000 0.295 215 G HA3 0.378 4.338 3.960 -0.000 0.000 0.295 215 G C -1.855 173.162 174.900 0.196 0.000 1.274 215 G CA -0.632 44.569 45.100 0.168 0.000 0.857 215 G HN 0.738 nan 8.290 nan 0.000 0.499 216 D N -0.069 120.442 120.400 0.183 0.000 2.357 216 D HA 0.318 4.958 4.640 -0.000 0.000 0.242 216 D C 1.707 178.124 176.300 0.194 0.000 1.153 216 D CA -0.333 53.765 54.000 0.163 0.000 0.918 216 D CB 1.200 42.080 40.800 0.133 0.000 1.181 216 D HN 0.450 nan 8.370 nan 0.000 0.435 217 R N 0.680 121.257 120.500 0.127 0.000 2.096 217 R HA -0.165 4.174 4.340 -0.000 0.000 0.240 217 R C 1.557 177.907 176.300 0.085 0.000 1.139 217 R CA 1.739 57.896 56.100 0.096 0.000 0.952 217 R CB -0.217 30.124 30.300 0.067 0.000 0.854 217 R HN 0.607 nan 8.270 nan 0.000 0.436 218 D N 0.363 120.820 120.400 0.096 0.000 2.117 218 D HA -0.214 4.426 4.640 -0.000 0.000 0.198 218 D C 1.849 178.196 176.300 0.078 0.000 0.982 218 D CA 1.050 55.094 54.000 0.075 0.000 0.828 218 D CB -0.614 40.234 40.800 0.079 0.000 0.967 218 D HN 0.262 nan 8.370 nan 0.000 0.464 219 F N 1.562 121.512 119.950 -0.000 0.000 2.134 219 F HA -0.098 4.429 4.527 -0.000 0.000 0.299 219 F C 2.179 177.947 175.800 -0.054 0.000 1.097 219 F CA 0.984 58.961 58.000 -0.038 0.000 1.264 219 F CB -0.147 38.837 39.000 -0.027 0.000 1.001 219 F HN -0.202 nan 8.300 nan 0.000 0.479 220 I N 0.964 121.462 120.570 -0.120 0.000 2.286 220 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 220 I C 2.407 178.390 176.117 -0.223 0.000 1.115 220 I CA 1.632 62.797 61.300 -0.226 0.000 1.392 220 I CB -1.426 36.588 38.000 0.023 0.000 1.065 220 I HN 0.398 nan 8.210 nan 0.000 0.418 221 E N 1.059 121.181 120.200 -0.130 0.000 2.077 221 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 221 E C 2.377 178.883 176.600 -0.156 0.000 0.989 221 E CA 1.097 57.434 56.400 -0.105 0.000 0.800 221 E CB 0.071 29.739 29.700 -0.052 0.000 0.746 221 E HN 0.366 nan 8.360 nan 0.000 0.452 222 R N -0.144 120.233 120.500 -0.206 0.000 2.075 222 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 222 R C 2.388 178.510 176.300 -0.297 0.000 1.126 222 R CA 1.038 57.008 56.100 -0.217 0.000 0.963 222 R CB -0.268 29.912 30.300 -0.200 0.000 0.858 222 R HN 0.181 nan 8.270 nan 0.000 0.435 223 A N 1.028 123.556 122.820 -0.488 0.000 1.969 223 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 223 A C 2.111 179.537 177.584 -0.265 0.000 1.169 223 A CA 1.075 52.832 52.037 -0.467 0.000 0.635 223 A CB -0.379 18.192 19.000 -0.716 0.000 0.810 223 A HN 0.202 nan 8.150 nan 0.000 0.445 224 R N -0.240 120.133 120.500 -0.213 0.000 2.115 224 R HA -0.078 4.262 4.340 -0.000 0.000 0.226 224 R C 2.186 178.421 176.300 -0.110 0.000 1.100 224 R CA 1.634 57.656 56.100 -0.130 0.000 0.980 224 R CB -0.190 30.053 30.300 -0.095 0.000 0.875 224 R HN 0.515 nan 8.270 nan 0.000 0.445 225 K N -0.237 120.093 120.400 -0.117 0.000 2.103 225 K HA -0.035 4.285 4.320 -0.000 0.000 0.204 225 K C 1.838 178.383 176.600 -0.092 0.000 1.052 225 K CA 1.075 57.306 56.287 -0.093 0.000 0.945 225 K CB -0.017 32.432 32.500 -0.085 0.000 0.722 225 K HN 0.211 nan 8.250 nan 0.000 0.443 226 A N 1.602 124.352 122.820 -0.115 0.000 1.902 226 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 226 A C 2.116 179.646 177.584 -0.091 0.000 1.181 226 A CA 1.425 53.401 52.037 -0.103 0.000 0.623 226 A CB -0.562 18.361 19.000 -0.128 0.000 0.818 226 A HN 0.353 nan 8.150 nan 0.000 0.443 227 R N -0.398 120.041 120.500 -0.103 0.000 2.105 227 R HA -0.220 4.120 4.340 -0.000 0.000 0.239 227 R C 2.141 178.401 176.300 -0.066 0.000 1.135 227 R CA 2.046 58.094 56.100 -0.087 0.000 0.967 227 R CB -0.192 30.054 30.300 -0.091 0.000 0.861 227 R HN 0.374 nan 8.270 nan 0.000 0.442 228 K N 0.634 120.995 120.400 -0.064 0.000 2.026 228 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 228 K C 2.072 178.644 176.600 -0.047 0.000 1.048 228 K CA 1.843 58.099 56.287 -0.052 0.000 0.929 228 K CB -0.271 32.196 32.500 -0.055 0.000 0.713 228 K HN 0.181 nan 8.250 nan 0.000 0.439 229 M N -0.040 119.530 119.600 -0.050 0.000 2.117 229 M HA -0.136 4.344 4.480 -0.000 0.000 0.262 229 M C 1.418 177.695 176.300 -0.039 0.000 1.065 229 M CA 1.598 56.873 55.300 -0.043 0.000 1.114 229 M CB -0.029 32.545 32.600 -0.044 0.000 1.361 229 M HN 0.160 nan 8.290 nan 0.000 0.408 230 L N -0.552 120.644 121.223 -0.044 0.000 2.465 230 L HA 0.072 4.412 4.340 -0.000 0.000 0.224 230 L C 1.366 178.214 176.870 -0.036 0.000 1.145 230 L CA 0.659 55.475 54.840 -0.040 0.000 0.834 230 L CB -0.604 41.427 42.059 -0.047 0.000 0.944 230 L HN 0.719 nan 8.230 nan 0.000 0.451 231 G N -0.393 108.385 108.800 -0.036 0.000 2.134 231 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.209 231 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.209 231 G C 0.707 175.588 174.900 -0.031 0.000 0.993 231 G CA -0.069 45.014 45.100 -0.029 0.000 0.669 231 G HN 0.436 nan 8.290 nan 0.000 0.519 232 G N 0.093 108.867 108.800 -0.042 0.000 3.042 232 G HA2 0.471 4.431 3.960 -0.000 0.000 0.212 232 G HA3 0.471 4.431 3.960 -0.000 0.000 0.212 232 G C 0.911 175.796 174.900 -0.025 0.000 1.166 232 G CA 0.844 45.915 45.100 -0.049 0.000 0.767 232 G HN 1.300 nan 8.290 nan 0.000 0.546 233 G N 1.048 109.837 108.800 -0.017 0.000 2.519 233 G HA2 0.465 4.425 3.960 -0.000 0.000 0.306 233 G HA3 0.465 4.425 3.960 -0.000 0.000 0.306 233 G C 0.181 175.093 174.900 0.020 0.000 0.965 233 G CA -0.416 44.684 45.100 -0.000 0.000 1.291 233 G HN 0.225 nan 8.290 nan 0.000 0.450 234 M N 1.220 120.848 119.600 0.047 0.000 2.363 234 M HA 0.475 4.955 4.480 -0.000 0.000 0.280 234 M C 1.235 177.573 176.300 0.063 0.000 1.182 234 M CA -0.909 54.426 55.300 0.059 0.000 0.974 234 M CB 1.132 33.785 32.600 0.089 0.000 1.452 234 M HN 0.278 nan 8.290 nan 0.000 0.507 235 R N 0.533 121.068 120.500 0.059 0.000 1.741 235 R HA 0.152 4.492 4.340 -0.000 0.000 0.135 235 R C 0.456 176.786 176.300 0.051 0.000 2.034 235 R CA 0.592 56.729 56.100 0.061 0.000 1.732 235 R CB -0.821 29.511 30.300 0.053 0.000 1.201 235 R HN 0.499 nan 8.270 nan 0.000 0.485 236 Q N 1.408 121.228 119.800 0.034 0.000 3.254 236 Q HA 0.275 4.615 4.340 -0.000 0.000 0.315 236 Q C 0.376 176.381 176.000 0.008 0.000 1.405 236 Q CA 0.037 55.849 55.803 0.015 0.000 0.966 236 Q CB 0.286 29.028 28.738 0.006 0.000 1.706 236 Q HN 0.434 nan 8.270 nan 0.000 0.525 237 A N 0.035 122.864 122.820 0.015 0.000 2.239 237 A HA 0.047 4.367 4.320 -0.000 0.000 0.209 237 A C 1.953 179.476 177.584 -0.103 0.000 1.171 237 A CA 0.871 52.910 52.037 0.004 0.000 0.768 237 A CB -0.287 18.767 19.000 0.090 0.000 0.790 237 A HN 0.610 nan 8.150 nan 0.000 0.478 238 G N -0.430 108.317 108.800 -0.089 0.000 2.479 238 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.220 238 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.220 238 G C 1.382 176.220 174.900 -0.103 0.000 1.115 238 G CA 1.153 46.183 45.100 -0.117 0.000 0.757 238 G HN 0.314 nan 8.290 nan 0.000 0.560 239 V N 0.796 120.672 119.914 -0.064 0.000 2.343 239 V HA -0.148 3.972 4.120 -0.000 0.000 0.247 239 V C 2.866 178.929 176.094 -0.051 0.000 1.051 239 V CA 1.526 63.800 62.300 -0.042 0.000 1.036 239 V CB -0.334 31.480 31.823 -0.016 0.000 0.654 239 V HN 0.382 nan 8.190 nan 0.000 0.451 240 L N -0.106 121.079 121.223 -0.064 0.000 2.095 240 L HA -0.028 4.312 4.340 -0.000 0.000 0.204 240 L C 2.711 179.479 176.870 -0.171 0.000 1.080 240 L CA 1.313 56.124 54.840 -0.048 0.000 0.759 240 L CB -0.831 41.275 42.059 0.077 0.000 0.914 240 L HN 0.332 nan 8.230 nan 0.000 0.439 241 A N 0.321 122.926 122.820 -0.359 0.000 2.019 241 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 241 A C 2.536 180.011 177.584 -0.182 0.000 1.164 241 A CA 1.562 53.353 52.037 -0.410 0.000 0.644 241 A CB -0.538 18.182 19.000 -0.467 0.000 0.805 241 A HN 0.396 nan 8.150 nan 0.000 0.449 242 A N -0.053 122.694 122.820 -0.121 0.000 1.902 242 A HA 0.129 4.449 4.320 -0.000 0.000 0.217 242 A C 2.470 180.028 177.584 -0.043 0.000 1.181 242 A CA 2.063 54.060 52.037 -0.067 0.000 0.623 242 A CB -0.910 18.060 19.000 -0.050 0.000 0.818 242 A HN 1.045 nan 8.150 nan 0.000 0.443 243 A N -0.676 122.123 122.820 -0.035 0.000 1.968 243 A HA 0.216 4.536 4.320 -0.000 0.000 0.217 243 A C 2.353 179.940 177.584 0.004 0.000 1.169 243 A CA 1.649 53.681 52.037 -0.009 0.000 0.638 243 A CB -1.205 17.797 19.000 0.005 0.000 0.812 243 A HN 0.695 nan 8.150 nan 0.000 0.446 244 G N 0.158 108.956 108.800 -0.004 0.000 2.422 244 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.218 244 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.218 244 G C 1.495 176.420 174.900 0.042 0.000 1.146 244 G CA 1.100 46.222 45.100 0.037 0.000 0.769 244 G HN 0.473 nan 8.290 nan 0.000 0.547 245 I N 0.352 120.926 120.570 0.007 0.000 2.226 245 I HA -0.119 4.051 4.170 -0.000 0.000 0.245 245 I C 2.593 178.716 176.117 0.010 0.000 1.100 245 I CA 0.792 62.102 61.300 0.017 0.000 1.374 245 I CB -0.137 37.861 38.000 -0.003 0.000 1.057 245 I HN 0.151 nan 8.210 nan 0.000 0.413 246 I N 0.594 121.163 120.570 -0.000 0.000 2.315 246 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 246 I C 2.777 178.885 176.117 -0.013 0.000 1.117 246 I CA 1.133 62.428 61.300 -0.008 0.000 1.404 246 I CB -0.408 37.587 38.000 -0.008 0.000 1.071 246 I HN 0.159 nan 8.210 nan 0.000 0.419 247 A N 0.756 123.577 122.820 0.002 0.000 1.883 247 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 247 A C 2.346 179.896 177.584 -0.056 0.000 1.186 247 A CA 1.507 53.541 52.037 -0.005 0.000 0.624 247 A CB -0.847 18.179 19.000 0.042 0.000 0.822 247 A HN 0.388 nan 8.150 nan 0.000 0.444 248 L N -0.346 120.863 121.223 -0.024 0.000 2.109 248 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 248 L C 2.924 179.718 176.870 -0.127 0.000 1.086 248 L CA 1.943 56.726 54.840 -0.095 0.000 0.760 248 L CB -0.374 41.721 42.059 0.061 0.000 0.910 248 L HN 0.720 nan 8.230 nan 0.000 0.437 249 T N -4.600 109.917 114.554 -0.061 0.000 3.044 249 T HA -0.028 4.322 4.350 -0.000 0.000 0.255 249 T C 1.592 176.256 174.700 -0.059 0.000 1.073 249 T CA 0.311 62.379 62.100 -0.053 0.000 1.125 249 T CB 0.180 69.035 68.868 -0.022 0.000 0.908 249 T HN 0.221 nan 8.240 nan 0.000 0.480 250 K N -0.379 119.986 120.400 -0.059 0.000 2.450 250 K HA 0.367 4.687 4.320 -0.000 0.000 0.206 250 K C 0.895 177.460 176.600 -0.059 0.000 1.148 250 K CA -0.194 56.063 56.287 -0.051 0.000 1.014 250 K CB 0.632 33.113 32.500 -0.033 0.000 0.966 250 K HN 0.200 nan 8.250 nan 0.000 0.566 251 M N 0.527 120.080 119.600 -0.077 0.000 2.333 251 M HA 0.115 4.595 4.480 -0.000 0.000 0.257 251 M C 1.558 177.798 176.300 -0.101 0.000 1.078 251 M CA 0.406 55.663 55.300 -0.071 0.000 1.005 251 M CB 0.228 32.800 32.600 -0.047 0.000 1.444 251 M HN -0.165 nan 8.290 nan 0.000 0.496 252 V N 0.742 120.563 119.914 -0.154 0.000 2.346 252 V HA -0.189 3.931 4.120 -0.000 0.000 0.244 252 V C 1.824 177.868 176.094 -0.083 0.000 1.037 252 V CA 1.721 63.919 62.300 -0.170 0.000 1.029 252 V CB -0.387 31.263 31.823 -0.288 0.000 0.663 252 V HN 0.291 nan 8.190 nan 0.000 0.454 253 D N 0.747 121.105 120.400 -0.071 0.000 2.123 253 D HA -0.202 4.438 4.640 -0.000 0.000 0.196 253 D C 2.215 178.476 176.300 -0.065 0.000 0.992 253 D CA 1.564 55.533 54.000 -0.053 0.000 0.833 253 D CB -0.346 40.428 40.800 -0.043 0.000 0.954 253 D HN 0.578 nan 8.370 nan 0.000 0.455 254 R N 0.804 121.265 120.500 -0.064 0.000 2.328 254 R HA 0.030 4.370 4.340 -0.000 0.000 0.207 254 R C 2.005 178.247 176.300 -0.098 0.000 1.056 254 R CA 0.415 56.475 56.100 -0.067 0.000 1.016 254 R CB -0.615 29.657 30.300 -0.047 0.000 0.872 254 R HN 0.184 nan 8.270 nan 0.000 0.471 255 L N 1.220 122.367 121.223 -0.126 0.000 2.261 255 L HA -0.139 4.201 4.340 -0.000 0.000 0.216 255 L C 2.718 179.330 176.870 -0.431 0.000 1.114 255 L CA 1.390 56.099 54.840 -0.219 0.000 0.777 255 L CB -0.533 41.412 42.059 -0.190 0.000 0.910 255 L HN 0.320 nan 8.230 nan 0.000 0.440 256 K N 0.808 121.029 120.400 -0.299 0.000 2.152 256 K HA -0.222 4.098 4.320 -0.000 0.000 0.206 256 K C 1.723 178.251 176.600 -0.121 0.000 1.048 256 K CA 1.571 57.720 56.287 -0.230 0.000 0.933 256 K CB 0.043 32.489 32.500 -0.090 0.000 0.721 256 K HN 0.464 nan 8.250 nan 0.000 0.447 257 E N 0.433 120.575 120.200 -0.096 0.000 2.106 257 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 257 E C 1.654 178.241 176.600 -0.023 0.000 0.984 257 E CA 1.159 57.529 56.400 -0.049 0.000 0.806 257 E CB -0.016 29.655 29.700 -0.049 0.000 0.750 257 E HN 0.372 nan 8.360 nan 0.000 0.458 258 D N 0.203 120.583 120.400 -0.035 0.000 2.144 258 D HA -0.122 4.518 4.640 -0.000 0.000 0.200 258 D C 1.783 178.178 176.300 0.159 0.000 0.978 258 D CA 1.093 55.119 54.000 0.044 0.000 0.833 258 D CB -0.342 40.499 40.800 0.069 0.000 0.961 258 D HN 0.444 nan 8.370 nan 0.000 0.470 259 H N 0.641 119.730 119.070 0.031 0.000 2.357 259 H HA -0.002 4.554 4.556 -0.000 0.000 0.301 259 H C 1.931 177.281 175.328 0.036 0.000 1.082 259 H CA 0.677 56.746 56.048 0.035 0.000 1.342 259 H CB 0.260 30.044 29.762 0.038 0.000 1.389 259 H HN 0.207 nan 8.280 nan 0.000 0.511 260 E N 0.811 121.102 120.200 0.152 0.000 2.110 260 E HA -0.152 4.197 4.350 -0.000 0.000 0.193 260 E C 1.757 178.418 176.600 0.103 0.000 0.988 260 E CA 0.905 57.364 56.400 0.099 0.000 0.804 260 E CB -0.062 29.663 29.700 0.041 0.000 0.745 260 E HN 0.518 nan 8.360 nan 0.000 0.458 261 N N 0.272 119.018 118.700 0.076 0.000 2.188 261 N HA -0.118 4.622 4.740 -0.000 0.000 0.184 261 N C 1.849 177.434 175.510 0.125 0.000 1.018 261 N CA 0.722 53.819 53.050 0.079 0.000 0.858 261 N CB -0.042 38.459 38.487 0.024 0.000 0.989 261 N HN 0.085 nan 8.380 nan 0.000 0.426 262 A N 1.362 124.243 122.820 0.102 0.000 1.930 262 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 262 A C 2.087 179.708 177.584 0.062 0.000 1.175 262 A CA 1.088 53.167 52.037 0.071 0.000 0.627 262 A CB -0.421 18.615 19.000 0.059 0.000 0.815 262 A HN 0.191 nan 8.150 nan 0.000 0.443 263 R N -1.634 118.918 120.500 0.088 0.000 2.075 263 R HA -0.114 4.226 4.340 -0.000 0.000 0.232 263 R C 1.861 178.214 176.300 0.087 0.000 1.126 263 R CA 1.746 57.887 56.100 0.069 0.000 0.963 263 R CB -0.545 29.805 30.300 0.082 0.000 0.858 263 R HN 0.421 nan 8.270 nan 0.000 0.435 264 F N 0.783 120.726 119.950 -0.011 0.000 2.102 264 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 264 F C 1.860 177.640 175.800 -0.032 0.000 1.105 264 F CA 1.584 59.575 58.000 -0.015 0.000 1.239 264 F CB -0.573 38.423 39.000 -0.007 0.000 0.991 264 F HN 0.131 nan 8.300 nan 0.000 0.474 265 L N 0.684 121.964 121.223 0.094 0.000 2.013 265 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 265 L C 2.424 179.198 176.870 -0.162 0.000 1.073 265 L CA 2.299 57.114 54.840 -0.042 0.000 0.753 265 L CB -1.405 40.652 42.059 -0.004 0.000 0.890 265 L HN 0.167 nan 8.230 nan 0.000 0.432 266 A N -0.706 122.044 122.820 -0.117 0.000 1.873 266 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 266 A C 2.276 179.768 177.584 -0.153 0.000 1.186 266 A CA 1.896 53.852 52.037 -0.134 0.000 0.616 266 A CB -0.918 18.032 19.000 -0.084 0.000 0.823 266 A HN 0.503 nan 8.150 nan 0.000 0.442 267 L N -0.574 120.554 121.223 -0.159 0.000 2.012 267 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 267 L C 2.570 179.302 176.870 -0.230 0.000 1.073 267 L CA 1.506 56.241 54.840 -0.175 0.000 0.748 267 L CB -0.399 41.554 42.059 -0.176 0.000 0.891 267 L HN 0.266 nan 8.230 nan 0.000 0.431 268 K N 0.070 120.267 120.400 -0.340 0.000 2.097 268 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 268 K C 2.096 178.572 176.600 -0.207 0.000 1.050 268 K CA 1.113 57.208 56.287 -0.320 0.000 0.938 268 K CB -0.363 31.867 32.500 -0.450 0.000 0.718 268 K HN 0.320 nan 8.250 nan 0.000 0.442 269 L N 0.898 121.992 121.223 -0.214 0.000 2.093 269 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 269 L C 2.516 179.327 176.870 -0.099 0.000 1.085 269 L CA 1.033 55.768 54.840 -0.174 0.000 0.755 269 L CB -0.338 41.521 42.059 -0.333 0.000 0.904 269 L HN 0.074 nan 8.230 nan 0.000 0.435 270 K N 0.771 121.097 120.400 -0.124 0.000 2.057 270 K HA -0.203 4.117 4.320 -0.000 0.000 0.206 270 K C 1.904 178.427 176.600 -0.129 0.000 1.050 270 K CA 1.504 57.728 56.287 -0.104 0.000 0.935 270 K CB -0.108 32.337 32.500 -0.092 0.000 0.715 270 K HN 0.176 nan 8.250 nan 0.000 0.439 271 E N -0.219 119.900 120.200 -0.135 0.000 2.160 271 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 271 E C 1.848 178.349 176.600 -0.165 0.000 0.991 271 E CA 1.378 57.701 56.400 -0.129 0.000 0.810 271 E CB -0.096 29.530 29.700 -0.124 0.000 0.742 271 E HN 0.363 nan 8.360 nan 0.000 0.466 272 I N -1.153 119.287 120.570 -0.216 0.000 2.439 272 I HA -0.092 4.078 4.170 -0.000 0.000 0.251 272 I C 1.663 177.324 176.117 -0.760 0.000 1.139 272 I CA 1.066 62.142 61.300 -0.373 0.000 1.438 272 I CB 0.219 38.048 38.000 -0.284 0.000 1.085 272 I HN 0.329 nan 8.210 nan 0.000 0.427 273 G N -1.174 107.242 108.800 -0.639 0.000 2.273 273 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.162 273 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.162 273 G C -0.038 174.599 174.900 -0.438 0.000 1.006 273 G CA -0.726 44.028 45.100 -0.576 0.000 0.704 273 G HN 0.107 nan 8.290 nan 0.000 0.487 274 Y N 1.392 121.460 120.300 -0.387 0.000 2.379 274 Y HA 0.528 5.077 4.550 -0.000 0.000 0.337 274 Y C 1.319 177.165 175.900 -0.091 0.000 1.238 274 Y CA 0.648 58.666 58.100 -0.136 0.000 1.405 274 Y CB 1.352 39.710 38.460 -0.171 0.000 1.310 274 Y HN 0.068 nan 8.280 nan 0.000 0.569 275 S N 3.099 118.885 115.700 0.143 0.000 2.681 275 S HA 0.479 4.949 4.470 -0.000 0.000 0.313 275 S C -0.872 173.741 174.600 0.022 0.000 1.137 275 S CA -0.592 57.640 58.200 0.053 0.000 1.045 275 S CB -1.464 61.760 63.200 0.039 0.000 1.208 275 S HN 0.515 nan 8.310 nan 0.000 0.523 276 V N 2.410 122.321 119.914 -0.005 0.000 3.130 276 V HA 0.715 4.835 4.120 -0.000 0.000 0.310 276 V C -0.941 175.131 176.094 -0.038 0.000 1.158 276 V CA -1.198 61.080 62.300 -0.037 0.000 1.029 276 V CB 2.283 34.060 31.823 -0.076 0.000 1.057 276 V HN 0.555 nan 8.190 nan 0.000 0.436 277 N N 2.439 121.116 118.700 -0.040 0.000 2.682 277 N HA 0.411 5.150 4.740 -0.000 0.000 0.252 277 N C -2.407 173.080 175.510 -0.039 0.000 1.081 277 N CA -1.270 51.759 53.050 -0.035 0.000 0.844 277 N CB 1.952 40.423 38.487 -0.027 0.000 1.167 277 N HN 0.479 nan 8.380 nan 0.000 0.523 278 P HA -0.177 nan 4.420 nan 0.000 0.219 278 P C 1.394 178.676 177.300 -0.031 0.000 1.146 278 P CA 1.107 64.181 63.100 -0.044 0.000 0.808 278 P CB 0.410 32.080 31.700 -0.050 0.000 0.779 279 E N -0.250 119.933 120.200 -0.027 0.000 2.268 279 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 279 E C 0.572 177.159 176.600 -0.021 0.000 0.995 279 E CA 1.290 57.678 56.400 -0.021 0.000 0.836 279 E CB -0.824 28.864 29.700 -0.019 0.000 0.763 279 E HN 0.259 nan 8.360 nan 0.000 0.491 280 D N 0.783 121.168 120.400 -0.024 0.000 2.354 280 D HA 0.068 4.708 4.640 -0.000 0.000 0.209 280 D C 0.075 176.357 176.300 -0.029 0.000 1.015 280 D CA 0.128 54.113 54.000 -0.024 0.000 0.867 280 D CB 0.680 41.467 40.800 -0.022 0.000 0.933 280 D HN -0.004 nan 8.370 nan 0.000 0.520 281 V N 2.305 122.199 119.914 -0.033 0.000 2.356 281 V HA 0.123 4.243 4.120 -0.000 0.000 0.258 281 V C 1.090 177.153 176.094 -0.052 0.000 1.065 281 V CA 0.055 62.330 62.300 -0.041 0.000 0.935 281 V CB 1.217 33.019 31.823 -0.035 0.000 1.061 281 V HN -0.102 nan 8.190 nan 0.000 0.484 282 K N 2.150 122.498 120.400 -0.087 0.000 2.412 282 K HA 0.196 4.516 4.320 -0.000 0.000 0.202 282 K C 1.023 177.430 176.600 -0.322 0.000 1.102 282 K CA 0.538 56.753 56.287 -0.121 0.000 1.027 282 K CB 1.279 33.734 32.500 -0.076 0.000 0.931 282 K HN 0.798 nan 8.250 nan 0.000 0.557 283 T N -0.748 113.578 114.554 -0.381 0.000 2.511 283 T HA 0.125 4.475 4.350 -0.000 0.000 0.209 283 T C 0.605 175.113 174.700 -0.320 0.000 0.805 283 T CA -0.363 61.254 62.100 -0.804 0.000 1.241 283 T CB 0.070 68.683 68.868 -0.424 0.000 1.785 283 T HN -0.039 nan 8.240 nan 0.000 0.492 284 N N 0.616 119.297 118.700 -0.032 0.000 2.295 284 N HA 0.217 4.957 4.740 -0.000 0.000 0.221 284 N C -0.298 175.247 175.510 0.058 0.000 1.129 284 N CA -0.314 52.806 53.050 0.118 0.000 0.836 284 N CB -0.362 38.252 38.487 0.211 0.000 1.040 284 N HN 0.608 nan 8.380 nan 0.000 0.494 285 M N 0.165 119.772 119.600 0.011 0.000 2.518 285 M HA 0.460 4.940 4.480 -0.000 0.000 0.300 285 M C -1.333 174.961 176.300 -0.010 0.000 1.175 285 M CA -0.995 54.310 55.300 0.008 0.000 0.890 285 M CB 3.083 35.687 32.600 0.006 0.000 1.710 285 M HN -0.301 nan 8.290 nan 0.000 0.453 286 V N 3.792 123.697 119.914 -0.014 0.000 2.577 286 V HA 0.480 4.600 4.120 -0.000 0.000 0.303 286 V C -0.617 175.456 176.094 -0.035 0.000 1.042 286 V CA -0.741 61.536 62.300 -0.037 0.000 0.872 286 V CB 2.187 33.970 31.823 -0.067 0.000 0.998 286 V HN 0.646 nan 8.190 nan 0.000 0.423 287 I N 5.476 126.026 120.570 -0.034 0.000 2.331 287 I HA 0.448 4.618 4.170 -0.000 0.000 0.292 287 I C -0.261 175.833 176.117 -0.038 0.000 0.998 287 I CA -0.244 61.041 61.300 -0.025 0.000 1.267 287 I CB 1.504 39.494 38.000 -0.016 0.000 1.386 287 I HN 0.497 nan 8.210 nan 0.000 0.476 288 L N 7.621 128.825 121.223 -0.032 0.000 2.325 288 L HA 0.499 4.839 4.340 -0.000 0.000 0.281 288 L C -0.209 176.655 176.870 -0.010 0.000 1.004 288 L CA -0.557 54.261 54.840 -0.037 0.000 0.823 288 L CB 0.985 43.002 42.059 -0.070 0.000 1.236 288 L HN 0.570 nan 8.230 nan 0.000 0.415 289 R N 1.823 122.319 120.500 -0.006 0.000 2.486 289 R HA 0.345 4.685 4.340 -0.000 0.000 0.286 289 R C 0.418 176.708 176.300 -0.017 0.000 0.999 289 R CA -0.177 55.916 56.100 -0.011 0.000 0.993 289 R CB 1.336 31.631 30.300 -0.008 0.000 1.084 289 R HN 0.684 nan 8.270 nan 0.000 0.487 290 T N -2.664 111.860 114.554 -0.049 0.000 3.244 290 T HA -0.036 4.314 4.350 -0.000 0.000 0.254 290 T C 0.953 175.616 174.700 -0.061 0.000 1.024 290 T CA -0.275 61.767 62.100 -0.097 0.000 0.920 290 T CB -0.182 68.596 68.868 -0.150 0.000 1.042 290 T HN 0.616 nan 8.240 nan 0.000 0.572 291 D N 3.095 123.478 120.400 -0.028 0.000 2.158 291 D HA -0.226 4.414 4.640 -0.000 0.000 0.197 291 D C 1.274 177.563 176.300 -0.019 0.000 0.995 291 D CA 1.318 55.308 54.000 -0.018 0.000 0.846 291 D CB -0.561 40.235 40.800 -0.007 0.000 0.941 291 D HN 0.610 nan 8.370 nan 0.000 0.456 292 N N 0.482 119.175 118.700 -0.013 0.000 2.295 292 N HA 0.083 4.823 4.740 -0.000 0.000 0.221 292 N C -0.072 175.396 175.510 -0.070 0.000 1.129 292 N CA -0.172 52.865 53.050 -0.022 0.000 0.836 292 N CB -0.179 38.317 38.487 0.014 0.000 1.040 292 N HN 0.279 nan 8.380 nan 0.000 0.494 293 L N -0.438 120.740 121.223 -0.074 0.000 2.334 293 L HA 0.451 4.791 4.340 -0.000 0.000 0.273 293 L C 0.606 177.463 176.870 -0.021 0.000 1.013 293 L CA -1.049 53.740 54.840 -0.085 0.000 0.816 293 L CB 1.558 43.518 42.059 -0.166 0.000 1.278 293 L HN -0.256 nan 8.230 nan 0.000 0.431 294 K N 2.058 122.486 120.400 0.047 0.000 2.665 294 K HA 0.209 4.529 4.320 -0.000 0.000 0.214 294 K C -0.375 176.307 176.600 0.137 0.000 1.032 294 K CA 0.028 56.360 56.287 0.075 0.000 1.198 294 K CB -0.676 31.861 32.500 0.061 0.000 0.941 294 K HN 0.499 nan 8.250 nan 0.000 0.491 295 V N -2.385 117.584 119.914 0.090 0.000 3.206 295 V HA 0.538 4.658 4.120 -0.000 0.000 0.305 295 V C -0.414 175.676 176.094 -0.005 0.000 1.257 295 V CA -1.456 60.887 62.300 0.070 0.000 1.057 295 V CB 2.200 34.052 31.823 0.049 0.000 1.075 295 V HN 0.237 nan 8.190 nan 0.000 0.443 296 N N 1.393 120.105 118.700 0.020 0.000 2.448 296 N HA 0.481 5.221 4.740 -0.000 0.000 0.274 296 N C 1.102 176.604 175.510 -0.013 0.000 1.239 296 N CA 0.030 53.083 53.050 0.006 0.000 0.982 296 N CB 1.964 40.483 38.487 0.055 0.000 1.199 296 N HN 1.100 nan 8.380 nan 0.000 0.576 297 A N 0.375 123.147 122.820 -0.081 0.000 1.883 297 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 297 A C 1.862 179.372 177.584 -0.122 0.000 1.186 297 A CA 1.596 53.553 52.037 -0.135 0.000 0.624 297 A CB -1.448 17.373 19.000 -0.300 0.000 0.822 297 A HN 0.853 nan 8.150 nan 0.000 0.444 298 H N -1.084 118.022 119.070 0.060 0.000 2.423 298 H HA 0.046 4.602 4.556 -0.000 0.000 0.297 298 H C 2.326 177.678 175.328 0.040 0.000 1.075 298 H CA 0.975 57.051 56.048 0.046 0.000 1.342 298 H CB -0.168 29.617 29.762 0.038 0.000 1.395 298 H HN 0.510 nan 8.280 nan 0.000 0.530 299 G N -0.088 108.796 108.800 0.140 0.000 2.403 299 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.216 299 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.216 299 G C 1.398 176.313 174.900 0.025 0.000 1.154 299 G CA 0.353 45.507 45.100 0.090 0.000 0.784 299 G HN 0.318 nan 8.290 nan 0.000 0.538 300 F N 1.309 121.144 119.950 -0.192 0.000 2.186 300 F HA 0.078 4.604 4.527 -0.000 0.000 0.299 300 F C 2.372 178.077 175.800 -0.158 0.000 1.090 300 F CA 0.202 58.025 58.000 -0.295 0.000 1.307 300 F CB 0.012 38.878 39.000 -0.223 0.000 1.019 300 F HN -0.019 nan 8.300 nan 0.000 0.489 301 I N 0.433 120.967 120.570 -0.061 0.000 2.226 301 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 301 I C 2.365 178.410 176.117 -0.120 0.000 1.100 301 I CA 1.572 62.805 61.300 -0.111 0.000 1.374 301 I CB -1.372 36.629 38.000 0.003 0.000 1.057 301 I HN 0.207 nan 8.210 nan 0.000 0.413 302 E N 1.519 121.688 120.200 -0.052 0.000 2.072 302 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 302 E C 2.194 178.759 176.600 -0.058 0.000 0.985 302 E CA 1.666 58.049 56.400 -0.028 0.000 0.801 302 E CB -0.142 29.573 29.700 0.025 0.000 0.750 302 E HN 0.359 nan 8.360 nan 0.000 0.452 303 A N 0.520 123.284 122.820 -0.093 0.000 1.933 303 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 303 A C 2.290 179.766 177.584 -0.179 0.000 1.175 303 A CA 1.329 53.334 52.037 -0.054 0.000 0.628 303 A CB -0.681 18.317 19.000 -0.004 0.000 0.814 303 A HN 0.358 nan 8.150 nan 0.000 0.444 304 L N -1.138 119.859 121.223 -0.376 0.000 2.056 304 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 304 L C 2.772 179.502 176.870 -0.234 0.000 1.078 304 L CA 1.618 56.206 54.840 -0.421 0.000 0.749 304 L CB -0.410 41.309 42.059 -0.567 0.000 0.901 304 L HN 0.474 nan 8.230 nan 0.000 0.433 305 R N 0.579 120.982 120.500 -0.162 0.000 2.091 305 R HA -0.239 4.101 4.340 -0.000 0.000 0.238 305 R C 2.060 178.319 176.300 -0.069 0.000 1.136 305 R CA 2.129 58.173 56.100 -0.093 0.000 0.959 305 R CB -0.268 29.997 30.300 -0.057 0.000 0.856 305 R HN 0.276 nan 8.270 nan 0.000 0.437 306 N N -0.062 118.604 118.700 -0.056 0.000 2.364 306 N HA -0.126 4.614 4.740 -0.000 0.000 0.183 306 N C 1.196 176.685 175.510 -0.035 0.000 1.022 306 N CA 1.573 54.607 53.050 -0.028 0.000 0.883 306 N CB 0.053 38.540 38.487 0.000 0.000 0.965 306 N HN 0.343 nan 8.380 nan 0.000 0.438 307 S N -2.348 113.312 115.700 -0.067 0.000 2.556 307 S HA 0.336 4.806 4.470 -0.000 0.000 0.216 307 S C 1.244 175.799 174.600 -0.075 0.000 0.970 307 S CA 0.215 58.375 58.200 -0.067 0.000 0.912 307 S CB 0.276 63.422 63.200 -0.090 0.000 0.790 307 S HN 0.410 nan 8.310 nan 0.000 0.504 308 G N 0.114 108.868 108.800 -0.077 0.000 2.148 308 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.203 308 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.203 308 G C -0.204 174.649 174.900 -0.077 0.000 0.993 308 G CA -0.147 44.916 45.100 -0.062 0.000 0.661 308 G HN 0.715 nan 8.290 nan 0.000 0.518 309 V N 1.548 121.387 119.914 -0.124 0.000 2.487 309 V HA 0.661 4.781 4.120 -0.000 0.000 0.298 309 V C 0.405 176.431 176.094 -0.114 0.000 1.028 309 V CA -0.830 61.390 62.300 -0.133 0.000 0.860 309 V CB 1.859 33.529 31.823 -0.255 0.000 0.991 309 V HN 0.289 nan 8.190 nan 0.000 0.427 310 L N 4.521 125.712 121.223 -0.053 0.000 2.282 310 L HA 0.921 5.261 4.340 -0.000 0.000 0.288 310 L C 0.196 177.061 176.870 -0.008 0.000 1.033 310 L CA -0.194 54.628 54.840 -0.031 0.000 0.807 310 L CB 1.534 43.592 42.059 -0.002 0.000 1.209 310 L HN 0.810 nan 8.230 nan 0.000 0.423 311 A N 3.714 126.526 122.820 -0.014 0.000 2.593 311 A HA 0.653 4.973 4.320 -0.000 0.000 0.290 311 A C -1.419 176.176 177.584 0.019 0.000 1.126 311 A CA -0.771 51.276 52.037 0.017 0.000 0.695 311 A CB 1.709 20.727 19.000 0.031 0.000 1.290 311 A HN 0.764 nan 8.150 nan 0.000 0.414 312 N N -0.237 118.483 118.700 0.032 0.000 2.321 312 N HA 0.582 5.322 4.740 -0.000 0.000 0.299 312 N C -0.439 175.094 175.510 0.039 0.000 1.048 312 N CA -0.516 52.557 53.050 0.039 0.000 0.836 312 N CB 2.099 40.605 38.487 0.033 0.000 1.269 312 N HN 0.895 nan 8.380 nan 0.000 0.486 313 A N 0.982 123.829 122.820 0.045 0.000 2.363 313 A HA 0.332 4.652 4.320 -0.000 0.000 0.270 313 A C 0.992 178.591 177.584 0.025 0.000 1.121 313 A CA -0.465 51.568 52.037 -0.006 0.000 0.800 313 A CB 0.265 19.192 19.000 -0.122 0.000 1.052 313 A HN 0.622 nan 8.150 nan 0.000 0.493 314 V N 0.045 119.958 119.914 -0.000 0.000 3.477 314 V HA 0.456 4.576 4.120 -0.000 0.000 0.297 314 V C 0.367 176.453 176.094 -0.012 0.000 1.433 314 V CA 0.849 63.161 62.300 0.020 0.000 1.052 314 V CB -1.286 30.544 31.823 0.012 0.000 0.895 314 V HN 1.444 nan 8.190 nan 0.000 0.438 315 S N -1.439 114.237 115.700 -0.039 0.000 2.636 315 S HA 0.417 4.886 4.470 -0.000 0.000 0.268 315 S C -0.405 174.133 174.600 -0.103 0.000 1.159 315 S CA 0.067 58.245 58.200 -0.038 0.000 0.815 315 S CB 1.347 64.522 63.200 -0.041 0.000 1.130 315 S HN 0.009 nan 8.310 nan 0.000 0.471 316 D N 0.951 121.322 120.400 -0.047 0.000 2.348 316 D HA 0.114 4.754 4.640 -0.000 0.000 0.216 316 D C 1.487 177.728 176.300 -0.098 0.000 0.970 316 D CA 1.796 55.748 54.000 -0.081 0.000 0.889 316 D CB -0.005 40.828 40.800 0.055 0.000 0.912 316 D HN 0.746 nan 8.370 nan 0.000 0.524 317 T N -3.671 110.841 114.554 -0.071 0.000 3.058 317 T HA 0.294 4.644 4.350 -0.000 0.000 0.278 317 T C 0.439 175.110 174.700 -0.049 0.000 0.974 317 T CA -0.467 61.601 62.100 -0.053 0.000 0.893 317 T CB 0.882 69.733 68.868 -0.028 0.000 1.138 317 T HN -0.138 nan 8.240 nan 0.000 0.529 318 E N 0.688 120.854 120.200 -0.056 0.000 2.248 318 E HA 0.706 5.056 4.350 -0.000 0.000 0.267 318 E C -1.336 175.249 176.600 -0.024 0.000 0.877 318 E CA -0.744 55.636 56.400 -0.033 0.000 0.759 318 E CB 2.527 32.209 29.700 -0.030 0.000 1.182 318 E HN 0.290 nan 8.360 nan 0.000 0.418 319 I N 1.685 122.261 120.570 0.010 0.000 2.646 319 I HA 0.445 4.615 4.170 -0.000 0.000 0.299 319 I C -0.409 175.724 176.117 0.027 0.000 1.036 319 I CA -0.844 60.478 61.300 0.037 0.000 1.074 319 I CB 2.013 40.081 38.000 0.113 0.000 1.258 319 I HN 0.245 nan 8.210 nan 0.000 0.430 320 R N 6.085 126.602 120.500 0.028 0.000 2.445 320 R HA 0.683 5.022 4.340 -0.000 0.000 0.308 320 R C -1.829 174.491 176.300 0.033 0.000 0.961 320 R CA -0.584 55.528 56.100 0.019 0.000 0.862 320 R CB 1.150 31.455 30.300 0.009 0.000 1.144 320 R HN 0.606 nan 8.270 nan 0.000 0.447 321 L N 4.836 126.076 121.223 0.027 0.000 2.313 321 L HA 0.545 4.885 4.340 -0.000 0.000 0.283 321 L C -0.805 176.092 176.870 0.044 0.000 1.013 321 L CA -1.130 53.737 54.840 0.045 0.000 0.816 321 L CB 2.005 44.079 42.059 0.025 0.000 1.236 321 L HN 0.338 nan 8.230 nan 0.000 0.419 322 V N 1.073 121.030 119.914 0.073 0.000 2.540 322 V HA 0.487 4.607 4.120 -0.000 0.000 0.302 322 V C 0.241 176.411 176.094 0.127 0.000 1.035 322 V CA -0.607 61.751 62.300 0.097 0.000 0.873 322 V CB 2.096 33.983 31.823 0.108 0.000 0.992 322 V HN 0.873 nan 8.190 nan 0.000 0.428 323 T N 1.406 116.018 114.554 0.097 0.000 2.934 323 T HA 0.827 5.177 4.350 -0.000 0.000 0.283 323 T C -0.535 174.220 174.700 0.092 0.000 1.005 323 T CA -0.479 61.629 62.100 0.014 0.000 1.041 323 T CB 1.634 70.511 68.868 0.015 0.000 1.042 323 T HN 1.026 nan 8.240 nan 0.000 0.505 324 H N -0.594 118.502 119.070 0.044 0.000 2.887 324 H HA 0.367 4.923 4.556 -0.000 0.000 0.290 324 H C 0.534 175.875 175.328 0.021 0.000 1.429 324 H CA -0.915 55.154 56.048 0.035 0.000 1.137 324 H CB 1.040 30.821 29.762 0.031 0.000 1.824 324 H HN 0.627 nan 8.280 nan 0.000 0.520 325 K N -0.372 120.140 120.400 0.188 0.000 2.160 325 K HA -0.153 4.166 4.320 -0.000 0.000 0.206 325 K C 0.047 176.701 176.600 0.091 0.000 1.047 325 K CA 2.071 58.417 56.287 0.099 0.000 0.930 325 K CB -0.155 32.401 32.500 0.094 0.000 0.720 325 K HN 0.419 nan 8.250 nan 0.000 0.450 326 D N 1.000 121.562 120.400 0.270 0.000 2.319 326 D HA -0.003 4.637 4.640 -0.000 0.000 0.230 326 D C -0.229 176.056 176.300 -0.025 0.000 1.094 326 D CA 0.294 54.395 54.000 0.168 0.000 0.856 326 D CB 0.470 41.440 40.800 0.282 0.000 0.915 326 D HN 0.091 nan 8.370 nan 0.000 0.517 327 V N -0.664 119.094 119.914 -0.261 0.000 2.409 327 V HA 0.513 4.633 4.120 -0.000 0.000 0.290 327 V C 0.312 176.324 176.094 -0.137 0.000 1.017 327 V CA -1.063 61.099 62.300 -0.230 0.000 0.841 327 V CB 1.299 32.894 31.823 -0.380 0.000 1.003 327 V HN -0.016 nan 8.190 nan 0.000 0.426 328 S N 3.991 119.648 115.700 -0.072 0.000 2.645 328 S HA 0.503 4.973 4.470 -0.000 0.000 0.266 328 S C 1.010 175.579 174.600 -0.053 0.000 1.258 328 S CA -0.071 58.096 58.200 -0.056 0.000 0.990 328 S CB 1.708 64.886 63.200 -0.038 0.000 0.967 328 S HN 0.902 nan 8.310 nan 0.000 0.556 329 R N 1.331 121.790 120.500 -0.068 0.000 2.096 329 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 329 R C 1.860 178.127 176.300 -0.056 0.000 1.127 329 R CA 2.141 58.184 56.100 -0.095 0.000 0.968 329 R CB -1.521 28.680 30.300 -0.165 0.000 0.861 329 R HN 0.818 nan 8.270 nan 0.000 0.440 330 N N 0.262 118.937 118.700 -0.042 0.000 2.166 330 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 330 N C 0.924 176.439 175.510 0.010 0.000 1.019 330 N CA 1.741 54.782 53.050 -0.014 0.000 0.856 330 N CB -0.205 38.274 38.487 -0.013 0.000 0.993 330 N HN 0.281 nan 8.380 nan 0.000 0.426 331 D N -0.087 120.314 120.400 0.002 0.000 2.144 331 D HA -0.092 4.548 4.640 -0.000 0.000 0.200 331 D C 1.835 178.160 176.300 0.042 0.000 0.978 331 D CA 0.542 54.550 54.000 0.013 0.000 0.833 331 D CB -0.089 40.706 40.800 -0.008 0.000 0.961 331 D HN 0.285 nan 8.370 nan 0.000 0.470 332 I N 1.373 121.973 120.570 0.049 0.000 2.226 332 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 332 I C 2.169 178.383 176.117 0.161 0.000 1.100 332 I CA 1.095 62.461 61.300 0.109 0.000 1.374 332 I CB -0.961 37.116 38.000 0.128 0.000 1.057 332 I HN 0.083 nan 8.210 nan 0.000 0.413 333 E N 0.436 120.724 120.200 0.147 0.000 2.085 333 E HA -0.273 4.076 4.350 -0.000 0.000 0.194 333 E C 2.098 178.777 176.600 0.131 0.000 0.994 333 E CA 1.422 57.925 56.400 0.171 0.000 0.801 333 E CB -0.123 29.652 29.700 0.125 0.000 0.743 333 E HN 0.499 nan 8.360 nan 0.000 0.453 334 E N 0.516 120.771 120.200 0.093 0.000 2.051 334 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 334 E C 2.054 178.705 176.600 0.084 0.000 0.991 334 E CA 1.056 57.499 56.400 0.071 0.000 0.799 334 E CB -0.080 29.645 29.700 0.042 0.000 0.748 334 E HN 0.233 nan 8.360 nan 0.000 0.449 335 A N 0.981 123.864 122.820 0.104 0.000 1.908 335 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 335 A C 2.220 179.980 177.584 0.292 0.000 1.181 335 A CA 1.273 53.389 52.037 0.131 0.000 0.627 335 A CB -0.746 18.373 19.000 0.198 0.000 0.818 335 A HN 0.329 nan 8.150 nan 0.000 0.445 336 L N -0.471 120.933 121.223 0.303 0.000 2.042 336 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 336 L C 2.348 179.371 176.870 0.256 0.000 1.076 336 L CA 1.832 56.853 54.840 0.301 0.000 0.749 336 L CB -0.654 41.503 42.059 0.163 0.000 0.893 336 L HN 0.520 nan 8.230 nan 0.000 0.432 337 N N -0.168 118.637 118.700 0.176 0.000 2.223 337 N HA -0.171 4.569 4.740 -0.000 0.000 0.185 337 N C 1.878 177.475 175.510 0.145 0.000 1.016 337 N CA 0.980 54.115 53.050 0.141 0.000 0.863 337 N CB -0.035 38.512 38.487 0.101 0.000 0.983 337 N HN 0.299 nan 8.380 nan 0.000 0.429 338 I N -0.116 120.523 120.570 0.114 0.000 2.286 338 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 338 I C 1.431 177.625 176.117 0.128 0.000 1.104 338 I CA 0.838 62.170 61.300 0.054 0.000 1.397 338 I CB -0.139 37.815 38.000 -0.077 0.000 1.072 338 I HN 0.034 nan 8.210 nan 0.000 0.417 339 F N 1.292 121.337 119.950 0.158 0.000 2.161 339 F HA -0.269 4.258 4.527 -0.000 0.000 0.300 339 F C 2.575 178.655 175.800 0.467 0.000 1.089 339 F CA 1.890 60.062 58.000 0.286 0.000 1.282 339 F CB -0.482 38.595 39.000 0.128 0.000 1.010 339 F HN 0.135 nan 8.300 nan 0.000 0.485 340 E N 0.241 120.732 120.200 0.485 0.000 2.051 340 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 340 E C 2.184 179.001 176.600 0.362 0.000 0.991 340 E CA 1.259 57.875 56.400 0.359 0.000 0.799 340 E CB 0.091 29.917 29.700 0.211 0.000 0.748 340 E HN 0.182 nan 8.360 nan 0.000 0.449 341 K N 0.364 120.935 120.400 0.285 0.000 2.025 341 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 341 K C 2.243 179.009 176.600 0.277 0.000 1.049 341 K CA 0.827 57.248 56.287 0.223 0.000 0.933 341 K CB -0.352 32.236 32.500 0.146 0.000 0.714 341 K HN 0.302 nan 8.250 nan 0.000 0.438 342 L N 0.200 121.654 121.223 0.385 0.000 2.549 342 L HA -0.084 4.256 4.340 -0.000 0.000 0.229 342 L C 2.097 179.394 176.870 0.711 0.000 1.158 342 L CA 0.302 55.474 54.840 0.553 0.000 0.842 342 L CB -0.347 42.062 42.059 0.584 0.000 0.952 342 L HN -0.005 nan 8.230 nan 0.000 0.452 343 F N 0.546 120.734 119.950 0.396 0.000 2.335 343 F HA 0.003 4.530 4.527 -0.000 0.000 0.296 343 F C 2.557 178.406 175.800 0.082 0.000 1.091 343 F CA 0.864 58.959 58.000 0.159 0.000 1.399 343 F CB -0.024 38.935 39.000 -0.068 0.000 1.067 343 F HN -0.136 nan 8.300 nan 0.000 0.520 344 R N 0.294 120.865 120.500 0.118 0.000 2.092 344 R HA -0.134 4.206 4.340 -0.000 0.000 0.231 344 R C 2.260 178.492 176.300 -0.113 0.000 1.119 344 R CA 1.402 57.491 56.100 -0.019 0.000 0.970 344 R CB -0.368 29.962 30.300 0.049 0.000 0.864 344 R HN 0.268 nan 8.270 nan 0.000 0.440 345 K N 0.246 120.577 120.400 -0.115 0.000 2.116 345 K HA -0.068 4.252 4.320 -0.000 0.000 0.203 345 K C 1.045 177.348 176.600 -0.495 0.000 1.052 345 K CA 1.184 57.257 56.287 -0.356 0.000 0.952 345 K CB 0.146 32.305 32.500 -0.569 0.000 0.729 345 K HN 0.044 nan 8.250 nan 0.000 0.446 346 F N 0.759 120.677 119.950 -0.054 0.000 2.695 346 F HA 0.151 4.678 4.527 -0.000 0.000 0.303 346 F C 1.160 176.820 175.800 -0.234 0.000 1.091 346 F CA -0.408 57.541 58.000 -0.085 0.000 1.300 346 F CB 0.467 39.482 39.000 0.025 0.000 1.071 346 F HN -0.029 nan 8.300 nan 0.000 0.578 347 S N 0.000 115.527 115.700 -0.289 0.000 2.498 347 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 347 S CA 0.000 57.930 58.200 -0.450 0.000 1.107 347 S CB 0.000 62.556 63.200 -1.074 0.000 0.593 347 S HN 0.000 nan 8.310 nan 0.000 0.517