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 1a9q_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQNGYTYEDY QDTAKWLLSH TEQRPQVAVI CGSGLGGLVN KLTQAQTFDY DATA SEQUENCE SEIPNFPEST VPGHAGRLVF GILNGRACVM MQGRFHMYEG YPFWKVTFPV DATA SEQUENCE RVFRLLGVET LVVTNAAGGL NPNFEVGDIM LIRDHINLPG FSGENPLRGP DATA SEQUENCE NEERFGVRFP AMSDAYDRDM RQKAHSTWKQ MGEQRELQEG TYVMLGGPNF DATA SEQUENCE ETVAECRLLR NLGADAVGMS TVPEVIVARH CGLRVFGFSL ITNKVIMDTE DATA SEQUENCE SQGKANHEEV LEAGKQAAQK LEQFVSLLMA SI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.326 55.300 0.044 0.000 0.988 1 M CB 0.000 32.664 32.600 0.107 0.000 1.302 2 Q N 2.262 122.019 119.800 -0.072 0.000 2.345 2 Q HA 0.747 5.087 4.340 -0.000 0.000 0.275 2 Q C -1.020 174.720 176.000 -0.434 0.000 1.063 2 Q CA -0.524 55.183 55.803 -0.161 0.000 0.819 2 Q CB 1.757 30.409 28.738 -0.144 0.000 1.356 2 Q HN 1.116 nan 8.270 nan 0.000 0.418 3 N N 0.524 118.978 118.700 -0.410 0.000 2.412 3 N HA 0.239 4.979 4.740 -0.000 0.000 0.258 3 N C 1.193 176.154 175.510 -0.914 0.000 1.236 3 N CA 1.294 53.920 53.050 -0.707 0.000 0.882 3 N CB 1.102 39.531 38.487 -0.097 0.000 1.066 3 N HN 0.824 nan 8.380 nan 0.000 0.465 4 G N 2.048 109.777 108.800 -1.786 0.000 2.985 4 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.209 4 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.209 4 G C -0.449 174.004 174.900 -0.745 0.000 1.165 4 G CA 0.169 44.496 45.100 -1.288 0.000 0.776 4 G HN 0.563 nan 8.290 nan 0.000 0.541 5 Y N 1.596 121.697 120.300 -0.331 0.000 2.328 5 Y HA 0.419 4.969 4.550 -0.000 0.000 0.337 5 Y C 0.996 176.876 175.900 -0.034 0.000 1.008 5 Y CA -1.258 56.721 58.100 -0.200 0.000 1.129 5 Y CB 1.164 39.423 38.460 -0.336 0.000 1.185 5 Y HN -0.001 nan 8.280 nan 0.000 0.476 6 T N -0.954 113.688 114.554 0.146 0.000 2.882 6 T HA 0.052 4.402 4.350 -0.000 0.000 0.287 6 T C 0.934 175.857 174.700 0.373 0.000 1.014 6 T CA -0.493 61.735 62.100 0.215 0.000 1.049 6 T CB 0.607 69.552 68.868 0.129 0.000 1.001 6 T HN 0.696 nan 8.240 nan 0.000 0.525 7 Y N 1.491 121.977 120.300 0.309 0.000 2.193 7 Y HA -0.179 4.371 4.550 0.000 0.000 0.285 7 Y C 2.193 178.259 175.900 0.276 0.000 1.166 7 Y CA 2.069 60.377 58.100 0.348 0.000 1.181 7 Y CB -0.369 38.114 38.460 0.039 0.000 0.976 7 Y HN 0.793 nan 8.280 nan 0.000 0.520 8 E N 0.243 120.593 120.200 0.250 0.000 2.153 8 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 8 E C 1.732 178.372 176.600 0.066 0.000 0.988 8 E CA 1.398 57.875 56.400 0.129 0.000 0.811 8 E CB -0.291 29.491 29.700 0.137 0.000 0.746 8 E HN 0.542 nan 8.360 nan 0.000 0.466 9 D N -0.332 120.109 120.400 0.067 0.000 2.097 9 D HA -0.163 4.477 4.640 -0.000 0.000 0.195 9 D C 1.732 178.034 176.300 0.003 0.000 0.989 9 D CA 1.096 55.110 54.000 0.023 0.000 0.827 9 D CB -0.424 40.385 40.800 0.016 0.000 0.966 9 D HN 0.279 nan 8.370 nan 0.000 0.456 10 Y N 1.148 121.459 120.300 0.019 0.000 2.128 10 Y HA -0.175 4.375 4.550 -0.000 0.000 0.284 10 Y C 2.704 178.511 175.900 -0.155 0.000 1.154 10 Y CA 1.232 59.239 58.100 -0.155 0.000 1.149 10 Y CB -0.604 37.751 38.460 -0.176 0.000 0.976 10 Y HN 0.013 nan 8.280 nan 0.000 0.505 11 Q N 0.193 119.967 119.800 -0.043 0.000 2.096 11 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 11 Q C 1.495 177.517 176.000 0.037 0.000 0.982 11 Q CA 1.857 57.619 55.803 -0.069 0.000 0.850 11 Q CB -0.069 28.583 28.738 -0.142 0.000 0.901 11 Q HN 0.413 nan 8.270 nan 0.000 0.422 12 D N -0.700 119.737 120.400 0.061 0.000 2.097 12 D HA -0.119 4.521 4.640 -0.000 0.000 0.195 12 D C 1.828 178.219 176.300 0.151 0.000 0.989 12 D CA 1.728 55.791 54.000 0.104 0.000 0.827 12 D CB -0.364 40.489 40.800 0.089 0.000 0.966 12 D HN 0.246 nan 8.370 nan 0.000 0.456 13 T N 0.669 115.305 114.554 0.137 0.000 2.746 13 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 13 T C 1.991 176.814 174.700 0.204 0.000 1.039 13 T CA 1.572 63.776 62.100 0.174 0.000 1.142 13 T CB -0.324 68.683 68.868 0.232 0.000 0.866 13 T HN 0.189 nan 8.240 nan 0.000 0.444 14 A N 1.849 124.752 122.820 0.138 0.000 1.902 14 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 14 A C 2.305 179.980 177.584 0.151 0.000 1.181 14 A CA 1.303 53.422 52.037 0.137 0.000 0.623 14 A CB -0.334 18.715 19.000 0.081 0.000 0.818 14 A HN 0.211 nan 8.150 nan 0.000 0.443 15 K N -1.539 118.948 120.400 0.145 0.000 2.147 15 K HA -0.179 4.141 4.320 -0.000 0.000 0.205 15 K C 1.681 178.388 176.600 0.178 0.000 1.049 15 K CA 1.244 57.611 56.287 0.132 0.000 0.936 15 K CB -0.456 32.115 32.500 0.118 0.000 0.722 15 K HN 0.794 nan 8.250 nan 0.000 0.446 16 W N 1.609 122.940 121.300 0.051 0.000 2.381 16 W HA -0.101 4.559 4.660 -0.000 0.000 0.301 16 W C 1.746 178.303 176.519 0.063 0.000 1.205 16 W CA 1.023 58.412 57.345 0.074 0.000 1.285 16 W CB -0.193 29.264 29.460 -0.006 0.000 1.133 16 W HN -0.078 nan 8.180 nan 0.000 0.521 17 L N 0.144 121.542 121.223 0.292 0.000 2.017 17 L HA -0.259 4.081 4.340 -0.000 0.000 0.208 17 L C 2.461 179.265 176.870 -0.110 0.000 1.073 17 L CA 1.312 56.162 54.840 0.017 0.000 0.745 17 L CB -1.077 41.058 42.059 0.126 0.000 0.894 17 L HN 0.038 nan 8.230 nan 0.000 0.432 18 L N -0.408 120.802 121.223 -0.022 0.000 2.131 18 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 18 L C 2.600 179.406 176.870 -0.107 0.000 1.092 18 L CA 1.477 56.284 54.840 -0.055 0.000 0.759 18 L CB -0.627 41.432 42.059 -0.001 0.000 0.903 18 L HN 0.393 nan 8.230 nan 0.000 0.435 19 S N -2.539 113.084 115.700 -0.129 0.000 2.603 19 S HA -0.060 4.410 4.470 -0.000 0.000 0.220 19 S C 1.202 175.515 174.600 -0.478 0.000 0.967 19 S CA 0.195 58.245 58.200 -0.251 0.000 0.920 19 S CB -0.299 62.752 63.200 -0.249 0.000 0.773 19 S HN 0.491 nan 8.310 nan 0.000 0.529 20 H N 0.234 119.082 119.070 -0.370 0.000 2.755 20 H HA 0.446 5.002 4.556 -0.000 0.000 0.273 20 H C 0.212 175.493 175.328 -0.077 0.000 1.055 20 H CA 0.362 56.235 56.048 -0.292 0.000 1.191 20 H CB 1.042 30.487 29.762 -0.529 0.000 1.536 20 H HN 0.375 nan 8.280 nan 0.000 0.529 21 T N -0.290 114.216 114.554 -0.081 0.000 2.894 21 T HA 0.113 4.463 4.350 -0.000 0.000 0.309 21 T C 0.241 174.859 174.700 -0.136 0.000 1.208 21 T CA -0.695 61.338 62.100 -0.111 0.000 1.016 21 T CB 1.515 70.224 68.868 -0.266 0.000 1.192 21 T HN 0.324 nan 8.240 nan 0.000 0.491 22 E N 2.550 122.691 120.200 -0.097 0.000 2.472 22 E HA 0.085 4.435 4.350 -0.000 0.000 0.196 22 E C -0.023 176.547 176.600 -0.049 0.000 1.033 22 E CA 0.023 56.382 56.400 -0.068 0.000 0.886 22 E CB 0.240 29.912 29.700 -0.047 0.000 0.944 22 E HN 0.586 nan 8.360 nan 0.000 0.492 23 Q N 1.306 121.067 119.800 -0.064 0.000 2.364 23 Q HA 0.173 4.513 4.340 -0.000 0.000 0.267 23 Q C -0.149 175.871 176.000 0.035 0.000 0.999 23 Q CA 0.318 56.127 55.803 0.009 0.000 0.886 23 Q CB 0.865 29.648 28.738 0.076 0.000 1.243 23 Q HN 0.054 nan 8.270 nan 0.000 0.415 24 R N 2.823 123.373 120.500 0.084 0.000 2.607 24 R HA 0.330 4.670 4.340 -0.000 0.000 0.278 24 R C -2.334 174.029 176.300 0.105 0.000 1.637 24 R CA -1.638 54.518 56.100 0.093 0.000 1.325 24 R CB 0.832 31.162 30.300 0.049 0.000 1.211 24 R HN 0.515 nan 8.270 nan 0.000 0.565 25 P HA 0.104 nan 4.420 nan 0.000 0.272 25 P C 0.013 177.330 177.300 0.028 0.000 1.223 25 P CA -0.191 62.956 63.100 0.079 0.000 0.784 25 P CB 1.626 33.361 31.700 0.058 0.000 0.923 26 Q N 0.831 120.628 119.800 -0.007 0.000 2.353 26 Q HA 0.145 4.485 4.340 -0.000 0.000 0.240 26 Q C -0.306 175.666 176.000 -0.046 0.000 0.868 26 Q CA 0.567 56.361 55.803 -0.015 0.000 0.944 26 Q CB 0.818 29.550 28.738 -0.009 0.000 1.104 26 Q HN 0.321 nan 8.270 nan 0.000 0.531 27 V N 1.210 121.078 119.914 -0.076 0.000 2.628 27 V HA 0.765 4.885 4.120 -0.000 0.000 0.306 27 V C -0.568 175.401 176.094 -0.207 0.000 1.045 27 V CA -0.700 61.535 62.300 -0.108 0.000 0.905 27 V CB 1.559 33.333 31.823 -0.082 0.000 0.997 27 V HN 0.216 nan 8.190 nan 0.000 0.436 28 A N 3.684 126.342 122.820 -0.271 0.000 2.343 28 A HA 0.891 5.211 4.320 -0.000 0.000 0.316 28 A C -1.038 176.367 177.584 -0.299 0.000 1.104 28 A CA -0.559 51.178 52.037 -0.500 0.000 0.768 28 A CB 1.704 20.159 19.000 -0.908 0.000 1.213 28 A HN 0.706 nan 8.150 nan 0.000 0.456 29 V N 3.470 123.224 119.914 -0.266 0.000 2.487 29 V HA 0.403 4.523 4.120 -0.000 0.000 0.298 29 V C -0.420 175.612 176.094 -0.102 0.000 1.028 29 V CA -0.216 62.001 62.300 -0.139 0.000 0.860 29 V CB 1.543 33.310 31.823 -0.094 0.000 0.991 29 V HN 0.752 nan 8.190 nan 0.000 0.427 30 I N 3.895 124.420 120.570 -0.075 0.000 2.306 30 I HA 0.307 4.477 4.170 -0.000 0.000 0.288 30 I C -0.080 175.973 176.117 -0.107 0.000 1.036 30 I CA -0.141 61.126 61.300 -0.056 0.000 1.221 30 I CB 0.925 38.900 38.000 -0.042 0.000 1.385 30 I HN 0.549 nan 8.210 nan 0.000 0.472 31 C N 5.261 124.499 119.300 -0.102 0.000 2.585 31 C HA 0.674 5.134 4.460 -0.000 0.000 0.406 31 C C 1.135 176.048 174.990 -0.128 0.000 1.312 31 C CA -0.213 58.742 59.018 -0.106 0.000 1.924 31 C CB -0.211 27.479 27.740 -0.083 0.000 2.578 31 C HN 0.956 nan 8.230 nan 0.000 0.580 32 G N 1.630 110.391 108.800 -0.064 0.000 3.105 32 G HA2 0.709 4.669 3.960 -0.000 0.000 0.277 32 G HA3 0.709 4.669 3.960 -0.000 0.000 0.277 32 G C -0.070 174.890 174.900 0.100 0.000 1.375 32 G CA 0.346 45.457 45.100 0.019 0.000 0.962 32 G HN 1.502 nan 8.290 nan 0.000 0.541 33 S N -1.904 113.892 115.700 0.161 0.000 3.366 33 S HA -0.183 4.287 4.470 -0.000 0.000 0.625 33 S C 1.670 176.368 174.600 0.164 0.000 2.797 33 S CA 1.482 59.777 58.200 0.160 0.000 3.953 33 S CB -1.405 61.880 63.200 0.142 0.000 0.301 33 S HN 2.302 nan 8.310 nan 0.000 1.237 34 G N -0.165 108.718 108.800 0.137 0.000 3.210 34 G HA2 0.422 4.382 3.960 -0.000 0.000 0.220 34 G HA3 0.422 4.382 3.960 -0.000 0.000 0.220 34 G C 0.719 175.696 174.900 0.130 0.000 1.200 34 G CA 0.476 45.649 45.100 0.122 0.000 0.834 34 G HN 0.766 nan 8.290 nan 0.000 0.524 35 L N 0.840 122.146 121.223 0.139 0.000 2.591 35 L HA 0.317 4.657 4.340 -0.000 0.000 0.228 35 L C 2.447 179.372 176.870 0.091 0.000 1.133 35 L CA 0.872 55.786 54.840 0.124 0.000 0.880 35 L CB -0.228 41.905 42.059 0.123 0.000 1.033 35 L HN 0.131 nan 8.230 nan 0.000 0.450 36 G N -0.745 108.127 108.800 0.119 0.000 2.479 36 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.220 36 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.220 36 G C 1.427 176.377 174.900 0.084 0.000 1.115 36 G CA 0.531 45.700 45.100 0.115 0.000 0.757 36 G HN 0.530 nan 8.290 nan 0.000 0.560 37 G N 0.298 109.148 108.800 0.082 0.000 2.813 37 G HA2 0.051 4.011 3.960 -0.000 0.000 0.209 37 G HA3 0.051 4.011 3.960 -0.000 0.000 0.209 37 G C 1.518 176.449 174.900 0.051 0.000 1.150 37 G CA 0.361 45.498 45.100 0.061 0.000 0.785 37 G HN 0.363 nan 8.290 nan 0.000 0.535 38 L N 1.914 123.170 121.223 0.055 0.000 2.261 38 L HA -0.092 4.248 4.340 -0.000 0.000 0.216 38 L C 2.875 179.763 176.870 0.030 0.000 1.114 38 L CA 1.706 56.575 54.840 0.048 0.000 0.777 38 L CB -0.258 41.833 42.059 0.053 0.000 0.910 38 L HN 0.186 nan 8.230 nan 0.000 0.440 39 V N -3.126 116.803 119.914 0.025 0.000 2.720 39 V HA -0.163 3.957 4.120 -0.000 0.000 0.256 39 V C 2.041 178.148 176.094 0.021 0.000 1.082 39 V CA 1.796 64.107 62.300 0.018 0.000 1.101 39 V CB -1.161 30.670 31.823 0.014 0.000 0.693 39 V HN 0.497 nan 8.190 nan 0.000 0.479 40 N N 1.108 119.823 118.700 0.024 0.000 2.512 40 N HA -0.025 4.715 4.740 -0.000 0.000 0.183 40 N C 1.332 176.855 175.510 0.021 0.000 1.073 40 N CA 1.029 54.092 53.050 0.022 0.000 0.911 40 N CB -0.198 38.303 38.487 0.024 0.000 0.964 40 N HN 0.632 nan 8.380 nan 0.000 0.447 41 K N 0.222 120.635 120.400 0.022 0.000 2.455 41 K HA 0.265 4.585 4.320 -0.000 0.000 0.206 41 K C 0.001 176.612 176.600 0.018 0.000 1.027 41 K CA -0.124 56.175 56.287 0.020 0.000 1.113 41 K CB 0.781 33.295 32.500 0.023 0.000 0.850 41 K HN 0.047 nan 8.250 nan 0.000 0.503 42 L N 1.168 122.403 121.223 0.019 0.000 2.399 42 L HA 0.227 4.567 4.340 -0.000 0.000 0.266 42 L C 0.264 177.147 176.870 0.022 0.000 1.114 42 L CA -0.195 54.658 54.840 0.022 0.000 0.804 42 L CB 1.399 43.475 42.059 0.028 0.000 1.146 42 L HN -0.033 nan 8.230 nan 0.000 0.451 43 T N 0.982 115.551 114.554 0.024 0.000 2.859 43 T HA 0.237 4.587 4.350 -0.000 0.000 0.281 43 T C -0.132 174.586 174.700 0.030 0.000 1.005 43 T CA -0.461 61.652 62.100 0.022 0.000 1.025 43 T CB 1.446 70.324 68.868 0.017 0.000 0.977 43 T HN 0.628 nan 8.240 nan 0.000 0.458 44 Q N -0.505 119.310 119.800 0.024 0.000 2.475 44 Q HA -0.199 4.141 4.340 -0.000 0.000 0.280 44 Q C 0.210 176.237 176.000 0.044 0.000 1.234 44 Q CA 0.325 56.144 55.803 0.027 0.000 0.873 44 Q CB -1.790 26.965 28.738 0.027 0.000 1.256 44 Q HN 0.878 nan 8.270 nan 0.000 0.475 45 A N 1.026 123.872 122.820 0.044 0.000 2.483 45 A HA 0.317 4.637 4.320 -0.000 0.000 0.238 45 A C 0.228 177.844 177.584 0.053 0.000 1.070 45 A CA 0.437 52.513 52.037 0.065 0.000 0.770 45 A CB 0.666 19.694 19.000 0.047 0.000 1.008 45 A HN 0.367 nan 8.150 nan 0.000 0.497 46 Q N 0.884 120.743 119.800 0.098 0.000 2.271 46 Q HA 0.457 4.796 4.340 -0.000 0.000 0.268 46 Q C -1.294 174.742 176.000 0.060 0.000 1.021 46 Q CA -0.403 55.413 55.803 0.023 0.000 0.802 46 Q CB 1.745 30.486 28.738 0.005 0.000 1.282 46 Q HN 0.721 nan 8.270 nan 0.000 0.431 47 T N 3.404 117.900 114.554 -0.096 0.000 2.867 47 T HA 0.602 4.952 4.350 -0.000 0.000 0.282 47 T C -1.062 173.487 174.700 -0.252 0.000 1.000 47 T CA -0.170 61.899 62.100 -0.053 0.000 1.042 47 T CB 0.423 69.269 68.868 -0.037 0.000 0.973 47 T HN 0.342 nan 8.240 nan 0.000 0.465 48 F N 1.522 121.562 119.950 0.151 0.000 2.536 48 F HA 0.296 4.823 4.527 0.000 0.000 0.322 48 F C 0.397 176.230 175.800 0.054 0.000 1.144 48 F CA -1.118 56.969 58.000 0.146 0.000 0.924 48 F CB 1.486 40.631 39.000 0.242 0.000 1.181 48 F HN 0.478 nan 8.300 nan 0.000 0.438 49 D N 2.283 122.796 120.400 0.188 0.000 2.350 49 D HA 0.001 4.641 4.640 -0.000 0.000 0.249 49 D C 0.732 177.113 176.300 0.134 0.000 1.119 49 D CA 0.099 54.139 54.000 0.067 0.000 0.886 49 D CB 0.857 41.689 40.800 0.054 0.000 1.195 49 D HN 0.439 nan 8.370 nan 0.000 0.437 50 Y N 1.430 121.727 120.300 -0.005 0.000 2.193 50 Y HA -0.247 4.303 4.550 0.000 0.000 0.285 50 Y C 2.688 178.585 175.900 -0.005 0.000 1.166 50 Y CA 1.210 59.274 58.100 -0.060 0.000 1.181 50 Y CB -1.121 37.461 38.460 0.202 0.000 0.976 50 Y HN 0.409 nan 8.280 nan 0.000 0.520 51 S N 0.094 115.910 115.700 0.193 0.000 2.474 51 S HA -0.175 4.295 4.470 -0.000 0.000 0.235 51 S C 1.440 176.055 174.600 0.025 0.000 0.997 51 S CA 1.111 59.376 58.200 0.108 0.000 0.949 51 S CB -0.556 62.702 63.200 0.097 0.000 0.766 51 S HN 0.769 nan 8.310 nan 0.000 0.517 52 E N 0.660 120.867 120.200 0.012 0.000 2.474 52 E HA 0.227 4.577 4.350 -0.000 0.000 0.195 52 E C 0.065 176.455 176.600 -0.351 0.000 1.039 52 E CA -0.250 56.120 56.400 -0.050 0.000 0.881 52 E CB -0.140 29.626 29.700 0.110 0.000 0.970 52 E HN 0.556 nan 8.360 nan 0.000 0.486 53 I N 2.859 123.200 120.570 -0.382 0.000 2.315 53 I HA 0.283 4.453 4.170 -0.000 0.000 0.291 53 I C -2.256 173.591 176.117 -0.450 0.000 1.006 53 I CA -2.753 58.124 61.300 -0.704 0.000 1.265 53 I CB 1.067 38.766 38.000 -0.502 0.000 1.387 53 I HN -0.198 nan 8.210 nan 0.000 0.475 54 P HA 0.023 nan 4.420 nan 0.000 0.265 54 P C 0.103 177.326 177.300 -0.129 0.000 1.187 54 P CA 0.451 63.355 63.100 -0.326 0.000 0.766 54 P CB 0.290 31.768 31.700 -0.370 0.000 0.820 55 N N -0.868 117.750 118.700 -0.138 0.000 2.946 55 N HA -0.232 4.508 4.740 -0.000 0.000 0.228 55 N C -0.011 175.161 175.510 -0.564 0.000 0.873 55 N CA 1.001 53.892 53.050 -0.264 0.000 1.029 55 N CB -1.899 36.454 38.487 -0.224 0.000 1.047 55 N HN 0.348 nan 8.380 nan 0.000 0.612 56 F N 2.815 122.525 119.950 -0.399 0.000 2.538 56 F HA 0.177 4.704 4.527 0.000 0.000 0.371 56 F C -1.392 174.176 175.800 -0.387 0.000 1.087 56 F CA -1.092 56.691 58.000 -0.361 0.000 1.250 56 F CB 0.361 39.284 39.000 -0.128 0.000 1.110 56 F HN -0.113 nan 8.300 nan 0.000 0.570 57 P HA -0.011 nan 4.420 nan 0.000 0.269 57 P C -0.906 176.297 177.300 -0.162 0.000 1.209 57 P CA -0.264 62.505 63.100 -0.552 0.000 0.776 57 P CB 0.343 31.250 31.700 -1.321 0.000 0.876 58 E N 0.885 121.105 120.200 0.033 0.000 2.437 58 E HA 0.139 4.489 4.350 -0.000 0.000 0.263 58 E C 0.197 177.060 176.600 0.437 0.000 1.030 58 E CA 0.015 56.546 56.400 0.219 0.000 0.934 58 E CB -0.186 29.617 29.700 0.172 0.000 0.943 58 E HN 0.495 nan 8.360 nan 0.000 0.444 59 S N 0.675 116.652 115.700 0.461 0.000 2.592 59 S HA 0.494 4.964 4.470 -0.000 0.000 0.271 59 S C 0.865 175.705 174.600 0.401 0.000 1.326 59 S CA 0.281 58.791 58.200 0.518 0.000 1.024 59 S CB 0.377 63.790 63.200 0.355 0.000 0.921 59 S HN 0.810 nan 8.310 nan 0.000 0.527 60 T N -0.152 114.630 114.554 0.381 0.000 4.168 60 T HA 0.604 4.954 4.350 -0.000 0.000 0.322 60 T C 0.168 175.029 174.700 0.268 0.000 0.896 60 T CA 0.444 62.734 62.100 0.317 0.000 0.949 60 T CB -1.315 67.802 68.868 0.415 0.000 1.125 60 T HN 1.758 nan 8.240 nan 0.000 0.504 61 V N 1.609 121.658 119.914 0.225 0.000 2.555 61 V HA 0.844 4.964 4.120 -0.000 0.000 0.286 61 V C -1.602 174.615 176.094 0.206 0.000 1.044 61 V CA -1.037 61.403 62.300 0.234 0.000 1.026 61 V CB 0.361 32.308 31.823 0.207 0.000 0.981 61 V HN 0.362 nan 8.190 nan 0.000 0.480 62 P HA 0.627 nan 4.420 nan 0.000 0.290 62 P C 0.942 178.199 177.300 -0.072 0.000 1.276 62 P CA 0.629 63.786 63.100 0.095 0.000 0.808 62 P CB 1.239 33.013 31.700 0.123 0.000 0.966 63 G N 1.881 110.638 108.800 -0.071 0.000 5.306 63 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.318 63 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.318 63 G C 0.426 175.261 174.900 -0.109 0.000 1.413 63 G CA 0.700 45.702 45.100 -0.164 0.000 0.981 63 G HN 1.305 nan 8.290 nan 0.000 0.788 64 H N 1.515 120.608 119.070 0.038 0.000 2.800 64 H HA 0.793 5.349 4.556 -0.000 0.000 0.291 64 H C 0.555 175.876 175.328 -0.012 0.000 1.076 64 H CA -0.605 55.450 56.048 0.011 0.000 1.452 64 H CB 0.148 29.917 29.762 0.013 0.000 1.461 64 H HN 0.919 nan 8.280 nan 0.000 0.488 65 A N 3.124 126.007 122.820 0.106 0.000 2.483 65 A HA 0.433 4.753 4.320 -0.000 0.000 0.238 65 A C 1.242 178.758 177.584 -0.112 0.000 1.070 65 A CA -0.111 51.936 52.037 0.017 0.000 0.770 65 A CB -0.231 18.764 19.000 -0.009 0.000 1.008 65 A HN 1.030 nan 8.150 nan 0.000 0.497 66 G N 1.959 110.634 108.800 -0.208 0.000 2.469 66 G HA2 0.436 4.396 3.960 -0.000 0.000 0.293 66 G HA3 0.436 4.396 3.960 -0.000 0.000 0.293 66 G C 0.191 174.445 174.900 -1.076 0.000 0.982 66 G CA -0.233 44.451 45.100 -0.692 0.000 1.401 66 G HN 0.737 nan 8.290 nan 0.000 0.453 67 R N 1.175 121.131 120.500 -0.907 0.000 2.795 67 R HA 0.502 4.842 4.340 -0.000 0.000 0.275 67 R C -1.484 174.696 176.300 -0.201 0.000 0.981 67 R CA -1.095 54.718 56.100 -0.479 0.000 0.917 67 R CB 2.290 32.485 30.300 -0.174 0.000 1.202 67 R HN 0.349 nan 8.270 nan 0.000 0.469 68 L N 2.353 123.651 121.223 0.124 0.000 2.298 68 L HA 0.449 4.789 4.340 -0.000 0.000 0.284 68 L C -1.263 175.729 176.870 0.203 0.000 1.013 68 L CA -0.525 54.474 54.840 0.264 0.000 0.824 68 L CB 1.898 44.150 42.059 0.320 0.000 1.221 68 L HN 0.362 nan 8.230 nan 0.000 0.418 69 V N 5.479 125.427 119.914 0.056 0.000 2.495 69 V HA 0.486 4.606 4.120 -0.000 0.000 0.298 69 V C -0.375 175.703 176.094 -0.028 0.000 1.031 69 V CA -0.524 61.828 62.300 0.086 0.000 0.871 69 V CB 1.354 33.204 31.823 0.044 0.000 0.988 69 V HN 0.474 nan 8.190 nan 0.000 0.432 70 F N 2.271 122.294 119.950 0.121 0.000 2.425 70 F HA 0.916 5.443 4.527 -0.000 0.000 0.331 70 F C 0.861 176.691 175.800 0.050 0.000 1.085 70 F CA 0.072 58.127 58.000 0.092 0.000 1.028 70 F CB 2.127 41.211 39.000 0.140 0.000 1.177 70 F HN 0.752 nan 8.300 nan 0.000 0.487 71 G N 1.802 110.717 108.800 0.192 0.000 2.322 71 G HA2 0.411 4.370 3.960 -0.000 0.000 0.295 71 G HA3 0.411 4.370 3.960 -0.000 0.000 0.295 71 G C -2.255 172.685 174.900 0.068 0.000 1.369 71 G CA -0.954 44.213 45.100 0.112 0.000 0.821 71 G HN 0.318 nan 8.290 nan 0.000 0.536 72 I N 0.726 121.324 120.570 0.046 0.000 2.339 72 I HA 0.510 4.680 4.170 -0.000 0.000 0.290 72 I C -0.724 175.402 176.117 0.015 0.000 0.994 72 I CA -0.721 60.596 61.300 0.027 0.000 1.191 72 I CB 1.067 39.082 38.000 0.024 0.000 1.343 72 I HN 0.392 nan 8.210 nan 0.000 0.458 73 L N 7.585 128.811 121.223 0.005 0.000 2.319 73 L HA 0.452 4.792 4.340 -0.000 0.000 0.281 73 L C 0.318 177.184 176.870 -0.005 0.000 1.005 73 L CA 0.007 54.847 54.840 0.001 0.000 0.828 73 L CB 0.657 42.713 42.059 -0.005 0.000 1.227 73 L HN 0.670 nan 8.230 nan 0.000 0.415 74 N N 4.289 122.987 118.700 -0.002 0.000 2.725 74 N HA -0.188 4.552 4.740 -0.000 0.000 0.251 74 N C 0.931 176.435 175.510 -0.010 0.000 1.031 74 N CA 1.614 54.660 53.050 -0.007 0.000 0.720 74 N CB -0.940 37.539 38.487 -0.013 0.000 0.930 74 N HN 1.327 nan 8.380 nan 0.000 0.543 75 G N -1.218 107.579 108.800 -0.005 0.000 2.184 75 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.264 75 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.264 75 G C 0.137 175.033 174.900 -0.005 0.000 0.975 75 G CA 0.720 45.818 45.100 -0.004 0.000 0.642 75 G HN 0.763 nan 8.290 nan 0.000 0.536 76 R N 0.708 121.203 120.500 -0.008 0.000 2.589 76 R HA 0.765 5.105 4.340 -0.000 0.000 0.293 76 R C 0.229 176.528 176.300 -0.002 0.000 0.963 76 R CA 0.176 56.270 56.100 -0.010 0.000 0.905 76 R CB 1.172 31.457 30.300 -0.024 0.000 1.144 76 R HN 0.765 nan 8.270 nan 0.000 0.459 77 A N 3.328 126.151 122.820 0.006 0.000 2.320 77 A HA 0.504 4.824 4.320 -0.000 0.000 0.287 77 A C -0.246 177.342 177.584 0.006 0.000 1.181 77 A CA -0.234 51.818 52.037 0.025 0.000 0.831 77 A CB -0.564 18.462 19.000 0.042 0.000 1.102 77 A HN 0.960 nan 8.150 nan 0.000 0.513 78 C N 0.829 120.129 119.300 -0.000 0.000 3.291 78 C HA 0.872 5.332 4.460 -0.000 0.000 0.316 78 C C -0.621 174.291 174.990 -0.130 0.000 1.391 78 C CA -0.706 58.269 59.018 -0.072 0.000 1.394 78 C CB 0.948 28.633 27.740 -0.091 0.000 1.744 78 C HN 1.280 nan 8.230 nan 0.000 0.461 79 V N 2.084 121.812 119.914 -0.310 0.000 2.656 79 V HA 0.767 4.887 4.120 -0.000 0.000 0.307 79 V C -0.783 175.048 176.094 -0.438 0.000 1.051 79 V CA -0.460 61.511 62.300 -0.549 0.000 0.893 79 V CB 1.853 33.112 31.823 -0.941 0.000 0.999 79 V HN 1.018 nan 8.190 nan 0.000 0.426 80 M N 6.729 126.155 119.600 -0.291 0.000 2.465 80 M HA 0.578 5.058 4.480 -0.000 0.000 0.316 80 M C -0.792 175.494 176.300 -0.023 0.000 1.121 80 M CA -0.477 54.732 55.300 -0.151 0.000 0.934 80 M CB 2.483 35.028 32.600 -0.092 0.000 1.692 80 M HN 0.448 nan 8.290 nan 0.000 0.444 81 M N 2.379 122.009 119.600 0.050 0.000 2.063 81 M HA 0.236 4.716 4.480 -0.000 0.000 0.348 81 M C -0.352 175.966 176.300 0.030 0.000 1.180 81 M CA -0.131 55.272 55.300 0.173 0.000 1.059 81 M CB 1.024 33.754 32.600 0.216 0.000 1.544 81 M HN 0.590 nan 8.290 nan 0.000 0.447 82 Q N 3.335 123.128 119.800 -0.011 0.000 2.490 82 Q HA 0.453 4.793 4.340 -0.000 0.000 0.226 82 Q C -0.332 175.533 176.000 -0.225 0.000 1.132 82 Q CA -0.143 55.575 55.803 -0.141 0.000 0.928 82 Q CB 0.571 29.246 28.738 -0.105 0.000 1.299 82 Q HN 0.957 nan 8.270 nan 0.000 0.528 83 G N 3.111 111.699 108.800 -0.353 0.000 3.067 83 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.686 83 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.686 83 G C -1.010 173.742 174.900 -0.247 0.000 1.119 83 G CA -0.414 44.495 45.100 -0.318 0.000 0.790 83 G HN 0.688 nan 8.290 nan 0.000 0.605 84 R N 0.687 120.972 120.500 -0.358 0.000 3.029 84 R HA 0.899 5.239 4.340 -0.000 0.000 0.239 84 R C -0.994 174.761 176.300 -0.908 0.000 1.351 84 R CA -1.000 54.697 56.100 -0.671 0.000 1.052 84 R CB 1.044 31.069 30.300 -0.460 0.000 1.354 84 R HN 0.491 nan 8.270 nan 0.000 0.499 85 F N -0.399 119.286 119.950 -0.442 0.000 2.458 85 F HA 0.465 4.992 4.527 0.000 0.000 0.330 85 F C -0.178 175.235 175.800 -0.645 0.000 1.082 85 F CA -0.670 57.012 58.000 -0.531 0.000 0.995 85 F CB 1.421 39.940 39.000 -0.802 0.000 1.170 85 F HN 0.497 nan 8.300 nan 0.000 0.478 86 H N 1.102 120.128 119.070 -0.074 0.000 2.768 86 H HA 0.310 4.866 4.556 -0.000 0.000 0.371 86 H C 0.777 176.001 175.328 -0.173 0.000 1.151 86 H CA -0.889 54.995 56.048 -0.274 0.000 1.165 86 H CB 2.038 31.209 29.762 -0.984 0.000 1.722 86 H HN 0.764 nan 8.280 nan 0.000 0.543 87 M N 1.695 121.318 119.600 0.039 0.000 2.149 87 M HA -0.192 4.288 4.480 -0.000 0.000 0.261 87 M C 1.236 177.521 176.300 -0.024 0.000 1.064 87 M CA 1.789 57.070 55.300 -0.031 0.000 1.102 87 M CB -0.086 32.465 32.600 -0.082 0.000 1.369 87 M HN 0.858 nan 8.290 nan 0.000 0.408 88 Y N -0.105 120.251 120.300 0.094 0.000 2.569 88 Y HA -0.035 4.515 4.550 -0.000 0.000 0.293 88 Y C 1.267 177.171 175.900 0.007 0.000 1.144 88 Y CA 1.128 59.238 58.100 0.016 0.000 1.321 88 Y CB -1.462 36.986 38.460 -0.021 0.000 0.982 88 Y HN 0.412 nan 8.280 nan 0.000 0.558 89 E N -0.007 120.222 120.200 0.047 0.000 2.442 89 E HA 0.232 4.582 4.350 -0.000 0.000 0.195 89 E C 1.676 178.176 176.600 -0.167 0.000 1.030 89 E CA 0.522 56.950 56.400 0.048 0.000 0.869 89 E CB 0.057 29.842 29.700 0.142 0.000 0.857 89 E HN 0.695 nan 8.360 nan 0.000 0.505 90 G N 0.336 109.031 108.800 -0.176 0.000 2.229 90 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.189 90 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.189 90 G C -0.272 174.420 174.900 -0.346 0.000 1.000 90 G CA -0.566 44.373 45.100 -0.267 0.000 0.663 90 G HN 0.154 nan 8.290 nan 0.000 0.493 91 Y N 1.891 122.062 120.300 -0.215 0.000 2.425 91 Y HA 0.465 5.015 4.550 -0.000 0.000 0.331 91 Y C -1.576 174.069 175.900 -0.426 0.000 1.157 91 Y CA -1.543 56.360 58.100 -0.328 0.000 1.372 91 Y CB 0.412 38.701 38.460 -0.285 0.000 1.253 91 Y HN 0.036 nan 8.280 nan 0.000 0.536 92 P HA 0.076 nan 4.420 nan 0.000 0.276 92 P C 0.167 177.193 177.300 -0.458 0.000 1.252 92 P CA -0.289 62.467 63.100 -0.573 0.000 0.802 92 P CB 0.598 31.712 31.700 -0.975 0.000 1.035 93 F N 0.156 119.977 119.950 -0.214 0.000 2.333 93 F HA -0.084 4.443 4.527 -0.000 0.000 0.300 93 F C 1.934 177.701 175.800 -0.054 0.000 1.083 93 F CA 0.613 58.552 58.000 -0.102 0.000 1.395 93 F CB -1.030 37.966 39.000 -0.007 0.000 1.056 93 F HN 0.523 nan 8.300 nan 0.000 0.529 94 W N -0.010 121.402 121.300 0.187 0.000 2.800 94 W HA 0.042 4.702 4.660 0.000 0.000 0.249 94 W C 1.313 177.964 176.519 0.220 0.000 1.294 94 W CA 0.418 57.870 57.345 0.178 0.000 1.402 94 W CB -0.990 28.564 29.460 0.156 0.000 1.126 94 W HN 0.072 nan 8.180 nan 0.000 0.652 95 K N 0.836 121.072 120.400 -0.274 0.000 2.168 95 K HA -0.007 4.313 4.320 -0.000 0.000 0.201 95 K C 2.188 178.580 176.600 -0.346 0.000 1.049 95 K CA 0.723 56.834 56.287 -0.292 0.000 0.974 95 K CB -0.150 31.999 32.500 -0.585 0.000 0.792 95 K HN -0.101 nan 8.250 nan 0.000 0.463 96 V N 1.929 121.697 119.914 -0.243 0.000 2.287 96 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 96 V C 2.270 178.332 176.094 -0.054 0.000 1.053 96 V CA 2.482 64.710 62.300 -0.120 0.000 1.027 96 V CB -0.757 31.110 31.823 0.074 0.000 0.646 96 V HN 0.532 nan 8.190 nan 0.000 0.447 97 T N -3.050 111.487 114.554 -0.028 0.000 3.129 97 T HA -0.002 4.348 4.350 -0.000 0.000 0.251 97 T C 1.530 176.157 174.700 -0.123 0.000 1.117 97 T CA 0.262 62.316 62.100 -0.075 0.000 1.034 97 T CB -0.467 68.362 68.868 -0.065 0.000 0.968 97 T HN 0.349 nan 8.240 nan 0.000 0.526 98 F N 3.793 123.582 119.950 -0.269 0.000 2.087 98 F HA 0.005 4.532 4.527 -0.000 0.000 0.299 98 F C -1.067 174.422 175.800 -0.518 0.000 1.100 98 F CA 0.967 58.736 58.000 -0.385 0.000 1.226 98 F CB -1.161 37.416 39.000 -0.705 0.000 0.983 98 F HN 0.183 nan 8.300 nan 0.000 0.479 99 P HA -0.165 nan 4.420 nan 0.000 0.216 99 P C 2.057 178.652 177.300 -1.175 0.000 1.150 99 P CA 1.871 64.346 63.100 -1.041 0.000 0.837 99 P CB -0.087 31.148 31.700 -0.776 0.000 0.786 100 V N -0.101 119.405 119.914 -0.680 0.000 2.332 100 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 100 V C 2.393 178.249 176.094 -0.397 0.000 1.055 100 V CA 1.871 63.937 62.300 -0.391 0.000 1.038 100 V CB -1.005 30.689 31.823 -0.215 0.000 0.651 100 V HN 0.099 nan 8.190 nan 0.000 0.450 101 R N -0.616 119.536 120.500 -0.581 0.000 2.115 101 R HA -0.048 4.292 4.340 -0.000 0.000 0.226 101 R C 2.197 178.231 176.300 -0.442 0.000 1.100 101 R CA 0.976 56.657 56.100 -0.697 0.000 0.980 101 R CB -0.325 29.134 30.300 -1.402 0.000 0.875 101 R HN 0.418 nan 8.270 nan 0.000 0.445 102 V N 0.510 120.112 119.914 -0.521 0.000 2.358 102 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 102 V C 1.892 177.961 176.094 -0.042 0.000 1.047 102 V CA 1.538 63.648 62.300 -0.317 0.000 1.035 102 V CB -0.506 31.043 31.823 -0.456 0.000 0.658 102 V HN 0.133 nan 8.190 nan 0.000 0.452 103 F N 0.790 120.678 119.950 -0.104 0.000 2.126 103 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 103 F C 2.568 178.351 175.800 -0.029 0.000 1.096 103 F CA 1.736 59.709 58.000 -0.045 0.000 1.255 103 F CB -1.033 37.926 39.000 -0.069 0.000 0.997 103 F HN 0.109 nan 8.300 nan 0.000 0.479 104 R N 1.014 121.597 120.500 0.137 0.000 2.083 104 R HA -0.121 4.219 4.340 -0.000 0.000 0.237 104 R C 1.992 178.354 176.300 0.102 0.000 1.137 104 R CA 1.465 57.621 56.100 0.093 0.000 0.951 104 R CB -1.089 29.247 30.300 0.060 0.000 0.851 104 R HN 0.348 nan 8.270 nan 0.000 0.434 105 L N 0.223 121.502 121.223 0.093 0.000 2.465 105 L HA -0.022 4.318 4.340 -0.000 0.000 0.224 105 L C 1.681 178.605 176.870 0.090 0.000 1.145 105 L CA 0.446 55.334 54.840 0.080 0.000 0.834 105 L CB -0.176 41.905 42.059 0.036 0.000 0.944 105 L HN 0.207 nan 8.230 nan 0.000 0.451 106 L N -0.832 120.466 121.223 0.125 0.000 2.509 106 L HA 0.156 4.496 4.340 -0.000 0.000 0.222 106 L C 1.496 178.431 176.870 0.108 0.000 1.123 106 L CA 0.711 55.636 54.840 0.141 0.000 0.856 106 L CB -0.054 42.138 42.059 0.223 0.000 0.985 106 L HN 0.448 nan 8.230 nan 0.000 0.456 107 G N -0.417 108.437 108.800 0.090 0.000 2.184 107 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.206 107 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.206 107 G C 0.215 175.146 174.900 0.051 0.000 0.995 107 G CA -0.190 44.948 45.100 0.064 0.000 0.651 107 G HN 0.014 nan 8.290 nan 0.000 0.511 108 V N 0.824 120.773 119.914 0.059 0.000 2.673 108 V HA 0.288 4.407 4.120 -0.000 0.000 0.303 108 V C 1.283 177.390 176.094 0.020 0.000 1.046 108 V CA 1.362 63.675 62.300 0.022 0.000 1.126 108 V CB 1.374 33.199 31.823 0.003 0.000 0.934 108 V HN 0.494 nan 8.190 nan 0.000 0.487 109 E N 1.162 121.363 120.200 0.001 0.000 2.453 109 E HA 0.143 4.493 4.350 -0.000 0.000 0.211 109 E C -0.004 176.594 176.600 -0.004 0.000 0.897 109 E CA 0.174 56.576 56.400 0.003 0.000 1.063 109 E CB 1.024 30.725 29.700 0.002 0.000 1.080 109 E HN 0.729 nan 8.360 nan 0.000 0.512 110 T N 1.264 115.808 114.554 -0.017 0.000 2.861 110 T HA 0.516 4.866 4.350 -0.000 0.000 0.287 110 T C -1.308 173.376 174.700 -0.026 0.000 1.003 110 T CA -0.555 61.537 62.100 -0.013 0.000 0.977 110 T CB 2.041 70.899 68.868 -0.016 0.000 0.996 110 T HN -0.079 nan 8.240 nan 0.000 0.448 111 L N 3.654 124.878 121.223 0.001 0.000 2.381 111 L HA 0.774 5.114 4.340 -0.000 0.000 0.274 111 L C -1.331 175.560 176.870 0.034 0.000 0.988 111 L CA -0.583 54.252 54.840 -0.008 0.000 0.824 111 L CB 1.660 43.723 42.059 0.006 0.000 1.263 111 L HN 0.464 nan 8.230 nan 0.000 0.410 112 V N 5.648 125.571 119.914 0.015 0.000 2.384 112 V HA 0.555 4.675 4.120 -0.000 0.000 0.287 112 V C -0.381 175.660 176.094 -0.088 0.000 1.020 112 V CA -0.608 61.725 62.300 0.055 0.000 0.850 112 V CB 1.762 33.659 31.823 0.124 0.000 0.987 112 V HN 0.609 nan 8.190 nan 0.000 0.436 113 V N 2.437 122.243 119.914 -0.180 0.000 2.513 113 V HA 0.989 5.109 4.120 -0.000 0.000 0.299 113 V C -0.039 175.772 176.094 -0.472 0.000 1.035 113 V CA -0.250 61.901 62.300 -0.249 0.000 0.889 113 V CB 1.566 33.281 31.823 -0.180 0.000 0.988 113 V HN 0.936 nan 8.190 nan 0.000 0.440 114 T N 1.533 115.823 114.554 -0.439 0.000 2.906 114 T HA 0.739 5.089 4.350 -0.000 0.000 0.295 114 T C -0.768 173.766 174.700 -0.276 0.000 1.061 114 T CA -0.548 61.215 62.100 -0.561 0.000 1.000 114 T CB 2.111 70.622 68.868 -0.594 0.000 1.103 114 T HN 1.275 nan 8.240 nan 0.000 0.486 115 N N -0.064 118.522 118.700 -0.190 0.000 3.116 115 N HA 0.551 5.291 4.740 -0.000 0.000 0.244 115 N C -1.472 174.070 175.510 0.054 0.000 1.485 115 N CA -1.311 51.716 53.050 -0.040 0.000 0.884 115 N CB 1.569 40.020 38.487 -0.062 0.000 1.415 115 N HN 0.950 nan 8.380 nan 0.000 0.524 116 A N -0.267 122.634 122.820 0.135 0.000 2.312 116 A HA 0.908 5.228 4.320 -0.000 0.000 0.328 116 A C -0.648 177.064 177.584 0.213 0.000 1.158 116 A CA -0.209 51.926 52.037 0.164 0.000 0.821 116 A CB 1.117 20.225 19.000 0.180 0.000 1.170 116 A HN 1.024 nan 8.150 nan 0.000 0.490 117 A N 0.409 123.353 122.820 0.207 0.000 2.606 117 A HA 0.789 5.109 4.320 -0.000 0.000 0.293 117 A C -0.025 177.671 177.584 0.186 0.000 1.082 117 A CA -0.062 52.124 52.037 0.248 0.000 0.685 117 A CB 1.055 20.254 19.000 0.331 0.000 1.284 117 A HN 1.934 nan 8.150 nan 0.000 0.408 118 G N -0.200 108.697 108.800 0.163 0.000 2.377 118 G HA2 0.544 4.504 3.960 -0.000 0.000 0.299 118 G HA3 0.544 4.504 3.960 -0.000 0.000 0.299 118 G C 0.282 175.256 174.900 0.122 0.000 1.150 118 G CA 0.148 45.314 45.100 0.110 0.000 0.847 118 G HN 1.306 nan 8.290 nan 0.000 0.501 119 G N 0.585 109.459 108.800 0.123 0.000 2.333 119 G HA2 0.424 4.384 3.960 -0.000 0.000 0.290 119 G HA3 0.424 4.384 3.960 -0.000 0.000 0.290 119 G C 0.672 175.583 174.900 0.018 0.000 1.150 119 G CA -0.501 44.690 45.100 0.152 0.000 0.895 119 G HN 0.515 nan 8.290 nan 0.000 0.444 120 L N 2.177 123.364 121.223 -0.059 0.000 2.388 120 L HA 0.168 4.508 4.340 -0.000 0.000 0.209 120 L C 1.352 178.097 176.870 -0.210 0.000 1.061 120 L CA -0.236 54.541 54.840 -0.105 0.000 0.834 120 L CB -0.047 41.961 42.059 -0.085 0.000 1.029 120 L HN 0.428 nan 8.230 nan 0.000 0.473 121 N N 1.441 119.879 118.700 -0.436 0.000 2.434 121 N HA -0.006 4.734 4.740 -0.000 0.000 0.268 121 N C -1.890 173.359 175.510 -0.435 0.000 1.256 121 N CA -1.097 51.589 53.050 -0.607 0.000 0.914 121 N CB 1.494 39.192 38.487 -1.314 0.000 1.088 121 N HN -0.104 nan 8.380 nan 0.000 0.478 122 P HA -0.055 nan 4.420 nan 0.000 0.223 122 P C 0.027 177.295 177.300 -0.053 0.000 1.144 122 P CA 1.268 64.304 63.100 -0.108 0.000 0.783 122 P CB 0.214 31.869 31.700 -0.076 0.000 0.771 123 N N -2.308 116.352 118.700 -0.068 0.000 2.412 123 N HA 0.029 4.769 4.740 -0.000 0.000 0.184 123 N C -0.144 175.538 175.510 0.287 0.000 1.101 123 N CA -0.078 53.022 53.050 0.083 0.000 0.881 123 N CB -0.068 38.477 38.487 0.097 0.000 0.969 123 N HN 0.008 nan 8.380 nan 0.000 0.459 124 F N 1.804 121.752 119.950 -0.003 0.000 2.399 124 F HA 0.328 4.855 4.527 -0.000 0.000 0.342 124 F C 0.900 176.700 175.800 -0.000 0.000 1.106 124 F CA -1.005 56.992 58.000 -0.003 0.000 1.196 124 F CB 0.582 39.581 39.000 -0.001 0.000 1.163 124 F HN -0.107 nan 8.300 nan 0.000 0.547 125 E N 1.125 121.427 120.200 0.169 0.000 2.263 125 E HA 0.384 4.734 4.350 -0.000 0.000 0.264 125 E C -0.792 175.846 176.600 0.064 0.000 0.923 125 E CA -0.996 55.460 56.400 0.092 0.000 0.802 125 E CB 2.425 32.160 29.700 0.060 0.000 1.228 125 E HN 0.162 nan 8.360 nan 0.000 0.417 126 V N 1.105 121.048 119.914 0.049 0.000 2.694 126 V HA 0.259 4.379 4.120 -0.000 0.000 0.306 126 V C 1.499 177.608 176.094 0.024 0.000 1.054 126 V CA 1.715 64.037 62.300 0.036 0.000 1.161 126 V CB 0.264 32.102 31.823 0.025 0.000 0.916 126 V HN 1.029 nan 8.190 nan 0.000 0.490 127 G N 3.247 112.059 108.800 0.020 0.000 2.234 127 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.235 127 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.235 127 G C 0.031 174.926 174.900 -0.008 0.000 0.997 127 G CA 0.052 45.162 45.100 0.017 0.000 0.623 127 G HN 0.665 nan 8.290 nan 0.000 0.514 128 D N 0.481 120.851 120.400 -0.051 0.000 2.423 128 D HA 0.448 5.088 4.640 -0.000 0.000 0.238 128 D C 0.742 176.917 176.300 -0.207 0.000 1.142 128 D CA 0.387 54.291 54.000 -0.159 0.000 0.884 128 D CB 0.676 41.315 40.800 -0.268 0.000 1.199 128 D HN 0.339 nan 8.370 nan 0.000 0.438 129 I N 2.424 122.794 120.570 -0.333 0.000 2.389 129 I HA 0.236 4.406 4.170 -0.000 0.000 0.288 129 I C -0.014 175.829 176.117 -0.457 0.000 0.999 129 I CA -0.456 60.633 61.300 -0.352 0.000 1.129 129 I CB 1.480 39.175 38.000 -0.509 0.000 1.288 129 I HN 0.100 nan 8.210 nan 0.000 0.444 130 M N 7.739 127.159 119.600 -0.300 0.000 2.125 130 M HA 0.466 4.946 4.480 -0.000 0.000 0.321 130 M C -1.206 175.013 176.300 -0.135 0.000 0.983 130 M CA -0.716 54.409 55.300 -0.292 0.000 0.934 130 M CB 1.201 33.645 32.600 -0.259 0.000 1.542 130 M HN 0.468 nan 8.290 nan 0.000 0.424 131 L N 5.641 126.769 121.223 -0.160 0.000 2.453 131 L HA 0.218 4.558 4.340 -0.000 0.000 0.272 131 L C -0.185 176.604 176.870 -0.135 0.000 1.182 131 L CA -0.013 54.764 54.840 -0.105 0.000 0.858 131 L CB 0.421 42.431 42.059 -0.083 0.000 1.120 131 L HN 0.679 nan 8.230 nan 0.000 0.474 132 I N 3.982 124.399 120.570 -0.254 0.000 2.322 132 I HA 0.106 4.276 4.170 -0.000 0.000 0.292 132 I C 1.237 177.032 176.117 -0.537 0.000 1.060 132 I CA 0.101 61.147 61.300 -0.424 0.000 1.309 132 I CB 0.895 38.508 38.000 -0.646 0.000 1.415 132 I HN 0.683 nan 8.210 nan 0.000 0.492 133 R N 3.371 123.684 120.500 -0.313 0.000 2.156 133 R HA 0.090 4.430 4.340 -0.000 0.000 0.207 133 R C 0.015 176.230 176.300 -0.142 0.000 1.040 133 R CA 0.745 56.754 56.100 -0.151 0.000 1.013 133 R CB 0.477 30.768 30.300 -0.014 0.000 0.931 133 R HN 0.678 nan 8.270 nan 0.000 0.465 134 D N -1.183 119.085 120.400 -0.221 0.000 2.665 134 D HA 0.161 4.801 4.640 -0.000 0.000 0.287 134 D C -1.649 174.664 176.300 0.021 0.000 1.266 134 D CA -0.479 53.500 54.000 -0.035 0.000 0.830 134 D CB 1.383 42.197 40.800 0.023 0.000 1.356 134 D HN 0.319 nan 8.370 nan 0.000 0.437 135 H N -0.925 118.248 119.070 0.172 0.000 2.985 135 H HA 0.678 5.234 4.556 -0.000 0.000 0.360 135 H C -1.006 174.378 175.328 0.093 0.000 1.221 135 H CA -0.974 55.172 56.048 0.163 0.000 1.121 135 H CB 1.411 31.339 29.762 0.277 0.000 1.854 135 H HN 0.240 nan 8.280 nan 0.000 0.551 136 I N 1.850 122.580 120.570 0.268 0.000 2.418 136 I HA 0.150 4.320 4.170 -0.000 0.000 0.287 136 I C -0.262 175.815 176.117 -0.066 0.000 1.008 136 I CA -0.424 60.928 61.300 0.086 0.000 1.104 136 I CB 1.770 39.775 38.000 0.008 0.000 1.264 136 I HN 0.610 nan 8.210 nan 0.000 0.438 137 N N 6.927 125.507 118.700 -0.200 0.000 2.801 137 N HA 0.295 5.035 4.740 -0.000 0.000 0.235 137 N C 0.905 176.067 175.510 -0.581 0.000 1.069 137 N CA -0.332 52.529 53.050 -0.315 0.000 0.946 137 N CB 0.776 39.137 38.487 -0.210 0.000 1.212 137 N HN 0.645 nan 8.380 nan 0.000 0.509 138 L N 3.337 124.304 121.223 -0.428 0.000 2.017 138 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 138 L C -0.688 176.105 176.870 -0.128 0.000 1.073 138 L CA 1.330 55.960 54.840 -0.349 0.000 0.745 138 L CB -1.448 40.539 42.059 -0.121 0.000 0.894 138 L HN 0.431 nan 8.230 nan 0.000 0.432 139 P HA -0.140 nan 4.420 nan 0.000 0.218 139 P C 1.575 178.950 177.300 0.126 0.000 1.148 139 P CA 1.680 64.849 63.100 0.116 0.000 0.822 139 P CB -0.183 31.677 31.700 0.266 0.000 0.784 140 G N -1.164 107.655 108.800 0.031 0.000 2.432 140 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.219 140 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.219 140 G C 1.162 176.200 174.900 0.229 0.000 1.135 140 G CA 0.314 45.465 45.100 0.087 0.000 0.767 140 G HN 0.116 nan 8.290 nan 0.000 0.550 141 F N 1.924 121.922 119.950 0.080 0.000 2.202 141 F HA -0.026 4.501 4.527 0.000 0.000 0.301 141 F C 2.734 178.573 175.800 0.064 0.000 1.082 141 F CA 0.920 58.960 58.000 0.067 0.000 1.313 141 F CB -0.655 38.379 39.000 0.057 0.000 1.024 141 F HN 0.092 nan 8.300 nan 0.000 0.495 142 S N -1.247 114.608 115.700 0.259 0.000 2.575 142 S HA 0.337 4.807 4.470 -0.000 0.000 0.215 142 S C 1.840 176.522 174.600 0.137 0.000 0.966 142 S CA 0.618 58.916 58.200 0.164 0.000 0.911 142 S CB 0.063 63.341 63.200 0.131 0.000 0.780 142 S HN 0.587 nan 8.310 nan 0.000 0.514 143 G N 1.453 110.347 108.800 0.157 0.000 2.213 143 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.226 143 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.226 143 G C -0.219 174.773 174.900 0.153 0.000 0.992 143 G CA -0.518 44.664 45.100 0.138 0.000 0.632 143 G HN 0.394 nan 8.290 nan 0.000 0.511 144 E N 1.567 121.873 120.200 0.176 0.000 1.985 144 E HA 0.244 4.594 4.350 -0.000 0.000 0.268 144 E C -0.185 176.638 176.600 0.371 0.000 1.219 144 E CA 0.146 56.692 56.400 0.243 0.000 0.942 144 E CB 0.339 30.175 29.700 0.227 0.000 1.045 144 E HN 0.454 nan 8.360 nan 0.000 0.413 145 N N 3.755 122.656 118.700 0.335 0.000 2.369 145 N HA 0.171 4.911 4.740 -0.000 0.000 0.287 145 N C -2.233 173.418 175.510 0.235 0.000 1.067 145 N CA -1.592 51.592 53.050 0.223 0.000 0.888 145 N CB 2.282 40.843 38.487 0.123 0.000 1.616 145 N HN -0.031 nan 8.380 nan 0.000 0.482 146 P HA -0.030 nan 4.420 nan 0.000 0.225 146 P C 0.996 178.352 177.300 0.093 0.000 1.148 146 P CA 0.779 63.980 63.100 0.169 0.000 0.779 146 P CB 0.605 32.319 31.700 0.024 0.000 0.780 147 L N -1.405 119.821 121.223 0.005 0.000 2.607 147 L HA 0.191 4.531 4.340 -0.000 0.000 0.228 147 L C 1.607 178.464 176.870 -0.023 0.000 1.123 147 L CA -0.423 54.367 54.840 -0.083 0.000 0.890 147 L CB -0.275 41.661 42.059 -0.205 0.000 1.103 147 L HN -0.124 nan 8.230 nan 0.000 0.468 148 R N 1.280 121.811 120.500 0.050 0.000 2.538 148 R HA 0.339 4.679 4.340 -0.000 0.000 0.282 148 R C 0.337 176.653 176.300 0.027 0.000 1.009 148 R CA 1.062 57.195 56.100 0.055 0.000 1.063 148 R CB 0.225 30.585 30.300 0.101 0.000 0.945 148 R HN 0.233 nan 8.270 nan 0.000 0.414 149 G N 4.120 112.924 108.800 0.007 0.000 2.498 149 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.651 149 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.651 149 G C -2.668 172.218 174.900 -0.023 0.000 1.284 149 G CA -0.745 44.347 45.100 -0.014 0.000 0.950 149 G HN 0.603 nan 8.290 nan 0.000 0.511 150 P HA 0.205 nan 4.420 nan 0.000 0.265 150 P C -0.208 177.087 177.300 -0.008 0.000 1.193 150 P CA 0.011 63.099 63.100 -0.020 0.000 0.765 150 P CB 0.525 32.216 31.700 -0.015 0.000 0.823 151 N N 2.050 120.739 118.700 -0.019 0.000 2.514 151 N HA 0.064 4.804 4.740 -0.000 0.000 0.277 151 N C -0.320 175.230 175.510 0.068 0.000 1.126 151 N CA -0.211 52.847 53.050 0.014 0.000 0.978 151 N CB 0.443 38.916 38.487 -0.022 0.000 1.106 151 N HN 0.267 nan 8.380 nan 0.000 0.461 152 E N 2.307 122.604 120.200 0.161 0.000 2.001 152 E HA 0.039 4.389 4.350 -0.000 0.000 0.279 152 E C 0.708 177.380 176.600 0.119 0.000 1.045 152 E CA -0.406 56.092 56.400 0.163 0.000 0.833 152 E CB 0.310 30.211 29.700 0.335 0.000 1.077 152 E HN 0.597 nan 8.360 nan 0.000 0.397 153 E N 5.181 125.383 120.200 0.003 0.000 2.209 153 E HA -0.258 4.092 4.350 -0.000 0.000 0.196 153 E C 0.838 177.369 176.600 -0.114 0.000 0.993 153 E CA 1.042 57.416 56.400 -0.044 0.000 0.819 153 E CB -0.127 29.534 29.700 -0.065 0.000 0.745 153 E HN 0.492 nan 8.360 nan 0.000 0.477 154 R N -0.977 119.384 120.500 -0.233 0.000 2.280 154 R HA 0.042 4.382 4.340 -0.000 0.000 0.207 154 R C 1.298 177.405 176.300 -0.322 0.000 1.043 154 R CA 0.853 56.718 56.100 -0.393 0.000 1.006 154 R CB -0.102 29.696 30.300 -0.836 0.000 0.885 154 R HN 0.153 nan 8.270 nan 0.000 0.467 155 F N -1.319 118.600 119.950 -0.051 0.000 2.553 155 F HA 0.353 4.880 4.527 -0.000 0.000 0.282 155 F C 1.325 176.929 175.800 -0.326 0.000 1.089 155 F CA 0.554 58.498 58.000 -0.093 0.000 1.411 155 F CB 0.540 39.542 39.000 0.002 0.000 1.125 155 F HN 0.006 nan 8.300 nan 0.000 0.610 156 G N -0.614 108.050 108.800 -0.226 0.000 2.341 156 G HA2 0.423 4.383 3.960 -0.000 0.000 0.299 156 G HA3 0.423 4.383 3.960 -0.000 0.000 0.299 156 G C -1.528 173.248 174.900 -0.207 0.000 1.274 156 G CA -0.225 44.572 45.100 -0.505 0.000 0.853 156 G HN 0.167 nan 8.290 nan 0.000 0.493 157 V N -1.234 118.612 119.914 -0.114 0.000 3.083 157 V HA 0.707 4.827 4.120 -0.000 0.000 0.306 157 V C 1.803 177.964 176.094 0.111 0.000 1.077 157 V CA 0.376 62.695 62.300 0.031 0.000 1.073 157 V CB 1.426 33.268 31.823 0.031 0.000 1.081 157 V HN 1.023 nan 8.190 nan 0.000 0.474 158 R N 1.634 122.088 120.500 -0.076 0.000 2.081 158 R HA 0.078 4.418 4.340 -0.000 0.000 0.235 158 R C 0.419 176.393 176.300 -0.543 0.000 1.131 158 R CA 1.721 57.594 56.100 -0.378 0.000 0.960 158 R CB -0.385 29.527 30.300 -0.647 0.000 0.856 158 R HN 0.712 nan 8.270 nan 0.000 0.436 159 F N 2.698 122.701 119.950 0.087 0.000 2.371 159 F HA 0.416 4.943 4.527 -0.000 0.000 0.343 159 F C -1.959 173.890 175.800 0.080 0.000 1.150 159 F CA -2.944 55.099 58.000 0.072 0.000 1.220 159 F CB 0.861 39.892 39.000 0.052 0.000 1.475 159 F HN 0.027 nan 8.300 nan 0.000 0.521 160 P HA 0.395 nan 4.420 nan 0.000 0.279 160 P C -0.490 176.896 177.300 0.143 0.000 1.239 160 P CA -0.232 62.973 63.100 0.174 0.000 0.789 160 P CB 1.656 33.481 31.700 0.208 0.000 0.933 161 A N 3.255 126.136 122.820 0.102 0.000 2.322 161 A HA 0.492 4.812 4.320 -0.000 0.000 0.269 161 A C 0.845 178.459 177.584 0.050 0.000 1.094 161 A CA -0.349 51.733 52.037 0.075 0.000 0.807 161 A CB 0.253 19.287 19.000 0.056 0.000 1.047 161 A HN 0.532 nan 8.150 nan 0.000 0.487 162 M N 1.335 120.957 119.600 0.036 0.000 2.300 162 M HA 0.031 4.511 4.480 -0.000 0.000 0.313 162 M C 1.684 177.961 176.300 -0.037 0.000 0.988 162 M CA 0.737 56.034 55.300 -0.005 0.000 1.012 162 M CB -0.559 32.050 32.600 0.015 0.000 1.586 162 M HN 0.901 nan 8.290 nan 0.000 0.562 163 S N 0.987 116.686 115.700 -0.002 0.000 2.469 163 S HA -0.098 4.372 4.470 -0.000 0.000 0.238 163 S C 0.887 175.495 174.600 0.013 0.000 0.998 163 S CA 1.365 59.569 58.200 0.006 0.000 0.957 163 S CB -0.505 62.709 63.200 0.022 0.000 0.764 163 S HN 0.538 nan 8.310 nan 0.000 0.514 164 D N 0.181 120.582 120.400 0.002 0.000 2.623 164 D HA 0.476 5.116 4.640 -0.000 0.000 0.252 164 D C 1.230 177.513 176.300 -0.027 0.000 1.294 164 D CA 0.217 54.224 54.000 0.012 0.000 0.824 164 D CB 0.071 40.881 40.800 0.017 0.000 1.070 164 D HN 0.312 nan 8.370 nan 0.000 0.487 165 A N 0.053 122.812 122.820 -0.102 0.000 1.908 165 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 165 A C 0.321 177.664 177.584 -0.402 0.000 1.181 165 A CA 0.776 52.640 52.037 -0.288 0.000 0.627 165 A CB -0.749 17.974 19.000 -0.461 0.000 0.818 165 A HN 0.314 nan 8.150 nan 0.000 0.445 166 Y N 0.728 121.038 120.300 0.017 0.000 2.454 166 Y HA 0.374 4.924 4.550 0.000 0.000 0.345 166 Y C 0.064 176.009 175.900 0.075 0.000 0.970 166 Y CA -1.497 56.630 58.100 0.044 0.000 1.204 166 Y CB 0.067 38.544 38.460 0.027 0.000 1.122 166 Y HN 0.254 nan 8.280 nan 0.000 0.514 167 D N 2.055 122.563 120.400 0.181 0.000 2.586 167 D HA -0.055 4.585 4.640 -0.000 0.000 0.234 167 D C 0.880 177.287 176.300 0.178 0.000 1.132 167 D CA 0.394 54.484 54.000 0.151 0.000 0.860 167 D CB 0.880 41.759 40.800 0.132 0.000 1.159 167 D HN 0.432 nan 8.370 nan 0.000 0.490 168 R N 2.386 122.963 120.500 0.128 0.000 2.066 168 R HA -0.043 4.297 4.340 -0.000 0.000 0.232 168 R C 1.427 177.794 176.300 0.111 0.000 1.131 168 R CA 1.155 57.327 56.100 0.121 0.000 0.955 168 R CB -0.318 30.034 30.300 0.087 0.000 0.851 168 R HN 0.523 nan 8.270 nan 0.000 0.432 169 D N -0.111 120.337 120.400 0.080 0.000 2.178 169 D HA -0.141 4.499 4.640 -0.000 0.000 0.201 169 D C 1.688 178.014 176.300 0.042 0.000 0.980 169 D CA 1.093 55.126 54.000 0.055 0.000 0.842 169 D CB -0.088 40.730 40.800 0.031 0.000 0.948 169 D HN 0.061 nan 8.370 nan 0.000 0.472 170 M N 0.358 119.990 119.600 0.053 0.000 2.086 170 M HA -0.058 4.422 4.480 -0.000 0.000 0.261 170 M C 1.993 178.309 176.300 0.025 0.000 1.067 170 M CA 1.358 56.643 55.300 -0.025 0.000 1.116 170 M CB -0.126 32.511 32.600 0.062 0.000 1.348 170 M HN -0.145 nan 8.290 nan 0.000 0.407 171 R N -1.018 119.610 120.500 0.213 0.000 2.148 171 R HA -0.114 4.226 4.340 -0.000 0.000 0.227 171 R C 2.196 178.632 176.300 0.227 0.000 1.103 171 R CA 0.812 57.071 56.100 0.266 0.000 0.983 171 R CB -0.238 30.230 30.300 0.279 0.000 0.874 171 R HN 0.467 nan 8.270 nan 0.000 0.451 172 Q N 0.634 120.539 119.800 0.175 0.000 2.046 172 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 172 Q C 1.899 177.981 176.000 0.137 0.000 0.975 172 Q CA 1.218 57.124 55.803 0.172 0.000 0.836 172 Q CB 0.097 28.897 28.738 0.104 0.000 0.896 172 Q HN 0.138 nan 8.270 nan 0.000 0.428 173 K N 0.530 120.961 120.400 0.052 0.000 2.063 173 K HA -0.085 4.235 4.320 -0.000 0.000 0.208 173 K C 1.985 178.595 176.600 0.016 0.000 1.048 173 K CA 1.159 57.447 56.287 0.003 0.000 0.928 173 K CB -0.492 31.956 32.500 -0.088 0.000 0.713 173 K HN 0.168 nan 8.250 nan 0.000 0.442 174 A N 1.541 124.354 122.820 -0.012 0.000 1.940 174 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 174 A C 2.024 179.714 177.584 0.177 0.000 1.176 174 A CA 1.431 53.504 52.037 0.060 0.000 0.631 174 A CB -0.639 18.436 19.000 0.124 0.000 0.814 174 A HN 0.312 nan 8.150 nan 0.000 0.446 175 H N -0.236 118.943 119.070 0.181 0.000 2.357 175 H HA -0.037 4.519 4.556 -0.000 0.000 0.301 175 H C 2.568 178.011 175.328 0.192 0.000 1.082 175 H CA 1.610 57.757 56.048 0.163 0.000 1.342 175 H CB -0.214 29.604 29.762 0.094 0.000 1.389 175 H HN 0.497 nan 8.280 nan 0.000 0.511 176 S N -0.022 115.831 115.700 0.255 0.000 2.356 176 S HA -0.123 4.347 4.470 -0.000 0.000 0.223 176 S C 2.273 176.979 174.600 0.178 0.000 1.032 176 S CA 1.643 59.948 58.200 0.175 0.000 1.005 176 S CB -0.323 62.943 63.200 0.110 0.000 0.867 176 S HN 0.465 nan 8.310 nan 0.000 0.449 177 T N 1.340 116.012 114.554 0.197 0.000 2.720 177 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 177 T C 1.341 176.217 174.700 0.293 0.000 1.037 177 T CA 1.054 63.281 62.100 0.211 0.000 1.144 177 T CB -0.343 68.640 68.868 0.192 0.000 0.864 177 T HN 0.579 nan 8.240 nan 0.000 0.444 178 W N 2.337 123.742 121.300 0.175 0.000 2.358 178 W HA -0.120 4.540 4.660 0.000 0.000 0.303 178 W C 1.862 178.384 176.519 0.005 0.000 1.208 178 W CA 1.180 58.535 57.345 0.017 0.000 1.274 178 W CB -0.182 29.220 29.460 -0.096 0.000 1.138 178 W HN 0.283 nan 8.180 nan 0.000 0.515 179 K N 0.133 120.660 120.400 0.211 0.000 2.057 179 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 179 K C 2.042 178.638 176.600 -0.007 0.000 1.049 179 K CA 1.719 58.060 56.287 0.091 0.000 0.931 179 K CB -0.545 32.030 32.500 0.125 0.000 0.714 179 K HN 0.229 nan 8.250 nan 0.000 0.440 180 Q N 0.004 119.816 119.800 0.020 0.000 2.364 180 Q HA -0.045 4.295 4.340 -0.000 0.000 0.209 180 Q C 1.686 177.649 176.000 -0.061 0.000 0.977 180 Q CA 0.898 56.696 55.803 -0.008 0.000 0.885 180 Q CB 0.010 28.760 28.738 0.020 0.000 0.941 180 Q HN 0.366 nan 8.270 nan 0.000 0.464 181 M N -0.986 118.535 119.600 -0.132 0.000 2.556 181 M HA 0.086 4.566 4.480 -0.000 0.000 0.245 181 M C 0.740 176.884 176.300 -0.260 0.000 1.128 181 M CA 0.423 55.594 55.300 -0.214 0.000 1.069 181 M CB 0.507 32.901 32.600 -0.344 0.000 1.469 181 M HN 0.304 nan 8.290 nan 0.000 0.494 182 G N 1.921 110.583 108.800 -0.231 0.000 2.314 182 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.292 182 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.292 182 G C -0.389 174.354 174.900 -0.262 0.000 1.059 182 G CA -0.094 44.891 45.100 -0.192 0.000 0.982 182 G HN 0.405 nan 8.290 nan 0.000 0.505 183 E N -0.445 119.494 120.200 -0.435 0.000 2.301 183 E HA 0.262 4.612 4.350 -0.000 0.000 0.275 183 E C 1.197 177.686 176.600 -0.185 0.000 1.030 183 E CA -0.638 55.485 56.400 -0.462 0.000 0.852 183 E CB 0.984 30.050 29.700 -1.057 0.000 1.060 183 E HN 0.313 nan 8.360 nan 0.000 0.401 184 Q N 1.101 120.844 119.800 -0.094 0.000 2.137 184 Q HA -0.044 4.296 4.340 -0.000 0.000 0.198 184 Q C 0.750 176.788 176.000 0.063 0.000 0.960 184 Q CA 0.838 56.634 55.803 -0.012 0.000 0.847 184 Q CB -0.038 28.691 28.738 -0.015 0.000 0.915 184 Q HN 0.207 nan 8.270 nan 0.000 0.448 185 R N 1.874 122.440 120.500 0.110 0.000 2.441 185 R HA 0.108 4.448 4.340 -0.000 0.000 0.284 185 R C -0.476 176.035 176.300 0.351 0.000 1.070 185 R CA 0.118 56.324 56.100 0.177 0.000 1.047 185 R CB 0.476 30.873 30.300 0.162 0.000 1.016 185 R HN -0.012 nan 8.270 nan 0.000 0.477 186 E N 2.435 122.758 120.200 0.206 0.000 2.349 186 E HA 0.101 4.451 4.350 -0.000 0.000 0.265 186 E C -0.619 175.862 176.600 -0.198 0.000 1.064 186 E CA -0.840 55.662 56.400 0.169 0.000 0.886 186 E CB 0.821 30.569 29.700 0.079 0.000 1.036 186 E HN 0.307 nan 8.360 nan 0.000 0.413 187 L N 3.348 124.189 121.223 -0.637 0.000 2.369 187 L HA 0.015 4.355 4.340 -0.000 0.000 0.279 187 L C -0.144 176.444 176.870 -0.471 0.000 1.108 187 L CA 0.276 54.454 54.840 -1.104 0.000 0.852 187 L CB 0.292 41.537 42.059 -1.357 0.000 1.169 187 L HN 0.358 nan 8.230 nan 0.000 0.452 188 Q N 4.052 123.559 119.800 -0.489 0.000 2.396 188 Q HA 0.353 4.693 4.340 -0.000 0.000 0.221 188 Q C -0.604 175.274 176.000 -0.203 0.000 1.025 188 Q CA -0.148 55.461 55.803 -0.325 0.000 0.946 188 Q CB 1.122 29.463 28.738 -0.662 0.000 1.224 188 Q HN 0.718 nan 8.270 nan 0.000 0.539 189 E N -1.264 118.915 120.200 -0.035 0.000 2.347 189 E HA 0.589 4.939 4.350 -0.000 0.000 0.285 189 E C -1.299 175.368 176.600 0.112 0.000 0.925 189 E CA -0.349 56.068 56.400 0.029 0.000 0.779 189 E CB 1.411 31.174 29.700 0.105 0.000 1.233 189 E HN 0.722 nan 8.360 nan 0.000 0.414 190 G N 1.216 110.068 108.800 0.086 0.000 2.427 190 G HA2 0.290 4.250 3.960 -0.000 0.000 0.306 190 G HA3 0.290 4.250 3.960 -0.000 0.000 0.306 190 G C -1.235 173.702 174.900 0.062 0.000 1.280 190 G CA -0.598 44.571 45.100 0.114 0.000 0.837 190 G HN 0.332 nan 8.290 nan 0.000 0.482 191 T N 0.828 115.430 114.554 0.079 0.000 2.743 191 T HA 0.456 4.806 4.350 -0.000 0.000 0.293 191 T C -0.972 173.808 174.700 0.132 0.000 0.945 191 T CA 0.158 62.304 62.100 0.076 0.000 1.030 191 T CB 0.840 69.743 68.868 0.058 0.000 0.912 191 T HN 0.456 nan 8.240 nan 0.000 0.483 192 Y N 3.846 124.152 120.300 0.009 0.000 2.323 192 Y HA 0.596 5.146 4.550 -0.000 0.000 0.331 192 Y C -0.519 175.411 175.900 0.050 0.000 1.092 192 Y CA -0.852 57.265 58.100 0.029 0.000 1.150 192 Y CB 0.983 39.442 38.460 -0.002 0.000 1.200 192 Y HN 0.430 nan 8.280 nan 0.000 0.472 193 V N 8.723 128.334 119.914 -0.505 0.000 2.540 193 V HA 0.467 4.587 4.120 -0.000 0.000 0.302 193 V C -0.987 174.748 176.094 -0.599 0.000 1.035 193 V CA -0.835 61.244 62.300 -0.369 0.000 0.873 193 V CB 1.462 33.170 31.823 -0.191 0.000 0.992 193 V HN 0.967 nan 8.190 nan 0.000 0.428 194 M N 7.314 126.716 119.600 -0.330 0.000 2.404 194 M HA 0.676 5.156 4.480 -0.000 0.000 0.338 194 M C -1.752 174.495 176.300 -0.089 0.000 1.150 194 M CA -0.621 54.564 55.300 -0.192 0.000 1.016 194 M CB 1.548 34.144 32.600 -0.007 0.000 1.672 194 M HN 0.701 nan 8.290 nan 0.000 0.448 195 L N 2.566 123.776 121.223 -0.022 0.000 2.341 195 L HA 0.780 5.120 4.340 -0.000 0.000 0.254 195 L C 0.620 177.542 176.870 0.086 0.000 1.040 195 L CA -0.620 54.232 54.840 0.020 0.000 0.837 195 L CB 0.100 42.160 42.059 0.002 0.000 1.425 195 L HN 0.710 nan 8.230 nan 0.000 0.414 196 G N -0.822 108.035 108.800 0.094 0.000 2.402 196 G HA2 0.385 4.345 3.960 -0.000 0.000 0.216 196 G HA3 0.385 4.345 3.960 -0.000 0.000 0.216 196 G C 0.761 175.753 174.900 0.152 0.000 1.162 196 G CA 0.900 46.078 45.100 0.131 0.000 0.777 196 G HN 1.477 nan 8.290 nan 0.000 0.539 197 G N 0.121 108.951 108.800 0.050 0.000 2.632 197 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.224 197 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.224 197 G C -1.017 173.832 174.900 -0.085 0.000 1.341 197 G CA 0.200 45.262 45.100 -0.063 0.000 0.880 197 G HN 0.407 nan 8.290 nan 0.000 0.566 198 P HA 0.089 nan 4.420 nan 0.000 0.251 198 P C 0.575 177.535 177.300 -0.566 0.000 1.223 198 P CA 0.547 63.289 63.100 -0.597 0.000 0.796 198 P CB -0.228 31.035 31.700 -0.729 0.000 1.068 199 N N 0.590 119.079 118.700 -0.351 0.000 2.444 199 N HA 0.008 4.748 4.740 -0.000 0.000 0.255 199 N C -0.565 174.770 175.510 -0.292 0.000 1.255 199 N CA -0.163 52.705 53.050 -0.305 0.000 0.933 199 N CB 0.515 38.923 38.487 -0.132 0.000 1.143 199 N HN -0.199 nan 8.380 nan 0.000 0.453 200 F N 0.294 120.205 119.950 -0.065 0.000 2.380 200 F HA 0.214 4.741 4.527 -0.000 0.000 0.325 200 F C 0.988 176.772 175.800 -0.028 0.000 1.136 200 F CA -0.513 57.462 58.000 -0.041 0.000 1.171 200 F CB 0.416 39.399 39.000 -0.028 0.000 1.230 200 F HN 0.430 nan 8.300 nan 0.000 0.554 201 E N -0.260 120.063 120.200 0.204 0.000 2.408 201 E HA 0.248 4.598 4.350 -0.000 0.000 0.259 201 E C 0.094 176.737 176.600 0.072 0.000 1.110 201 E CA -0.229 56.230 56.400 0.098 0.000 0.929 201 E CB 0.204 29.947 29.700 0.071 0.000 0.971 201 E HN 0.590 nan 8.360 nan 0.000 0.438 202 T N -2.447 112.133 114.554 0.043 0.000 2.912 202 T HA 0.233 4.583 4.350 -0.000 0.000 0.280 202 T C 1.183 175.894 174.700 0.018 0.000 0.989 202 T CA -0.847 61.270 62.100 0.029 0.000 0.995 202 T CB 0.887 69.768 68.868 0.022 0.000 1.077 202 T HN 0.113 nan 8.240 nan 0.000 0.531 203 V N 1.406 121.326 119.914 0.010 0.000 2.287 203 V HA -0.155 3.965 4.120 -0.000 0.000 0.248 203 V C 3.129 179.225 176.094 0.004 0.000 1.053 203 V CA 2.425 64.728 62.300 0.003 0.000 1.027 203 V CB -1.656 30.167 31.823 0.000 0.000 0.646 203 V HN 1.078 nan 8.190 nan 0.000 0.447 204 A N -0.374 122.449 122.820 0.006 0.000 1.933 204 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 204 A C 2.166 179.755 177.584 0.008 0.000 1.175 204 A CA 1.969 54.010 52.037 0.006 0.000 0.628 204 A CB -0.462 18.543 19.000 0.008 0.000 0.814 204 A HN 0.657 nan 8.150 nan 0.000 0.444 205 E N -1.012 119.195 120.200 0.012 0.000 2.106 205 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 205 E C 1.995 178.601 176.600 0.009 0.000 0.984 205 E CA 1.129 57.538 56.400 0.014 0.000 0.806 205 E CB -0.343 29.369 29.700 0.019 0.000 0.750 205 E HN 0.663 nan 8.360 nan 0.000 0.458 206 C N 0.634 119.938 119.300 0.007 0.000 2.440 206 C HA -0.045 4.415 4.460 -0.000 0.000 0.278 206 C C 2.527 177.512 174.990 -0.009 0.000 1.295 206 C CA 0.481 59.498 59.018 -0.002 0.000 1.738 206 C CB -0.783 26.955 27.740 -0.003 0.000 1.987 206 C HN 0.368 nan 8.230 nan 0.000 0.492 207 R N 0.888 121.385 120.500 -0.006 0.000 2.092 207 R HA -0.094 4.246 4.340 -0.000 0.000 0.231 207 R C 2.085 178.382 176.300 -0.005 0.000 1.119 207 R CA 1.467 57.562 56.100 -0.009 0.000 0.970 207 R CB -0.438 29.858 30.300 -0.006 0.000 0.864 207 R HN 0.606 nan 8.270 nan 0.000 0.440 208 L N -0.683 120.541 121.223 0.002 0.000 2.109 208 L HA -0.018 4.322 4.340 -0.000 0.000 0.207 208 L C 1.856 178.731 176.870 0.008 0.000 1.086 208 L CA 1.502 56.347 54.840 0.008 0.000 0.760 208 L CB -0.658 41.411 42.059 0.016 0.000 0.910 208 L HN -0.044 nan 8.230 nan 0.000 0.437 209 L N 0.170 121.394 121.223 0.002 0.000 2.042 209 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 209 L C 2.917 179.778 176.870 -0.015 0.000 1.076 209 L CA 1.822 56.659 54.840 -0.006 0.000 0.749 209 L CB -1.226 40.823 42.059 -0.017 0.000 0.893 209 L HN 0.473 nan 8.230 nan 0.000 0.432 210 R N 0.039 120.525 120.500 -0.023 0.000 2.075 210 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 210 R C 1.924 178.210 176.300 -0.023 0.000 1.126 210 R CA 1.340 57.418 56.100 -0.036 0.000 0.963 210 R CB -0.563 29.710 30.300 -0.046 0.000 0.858 210 R HN 0.349 nan 8.270 nan 0.000 0.435 211 N N 0.298 118.991 118.700 -0.012 0.000 2.289 211 N HA -0.086 4.654 4.740 -0.000 0.000 0.184 211 N C 1.286 176.800 175.510 0.007 0.000 1.016 211 N CA 0.997 54.044 53.050 -0.003 0.000 0.872 211 N CB -0.092 38.396 38.487 0.001 0.000 0.973 211 N HN 0.282 nan 8.380 nan 0.000 0.433 212 L N -0.670 120.562 121.223 0.015 0.000 2.610 212 L HA 0.089 4.429 4.340 -0.000 0.000 0.232 212 L C 1.180 178.067 176.870 0.029 0.000 1.149 212 L CA 0.489 55.348 54.840 0.033 0.000 0.872 212 L CB -0.416 41.674 42.059 0.051 0.000 0.992 212 L HN 0.268 nan 8.230 nan 0.000 0.447 213 G N -0.319 108.487 108.800 0.009 0.000 2.176 213 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.232 213 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.232 213 G C 0.351 175.249 174.900 -0.002 0.000 0.986 213 G CA -0.052 45.051 45.100 0.004 0.000 0.643 213 G HN 0.477 nan 8.290 nan 0.000 0.522 214 A N -0.053 122.760 122.820 -0.011 0.000 2.371 214 A HA 0.631 4.951 4.320 -0.000 0.000 0.257 214 A C 0.985 178.542 177.584 -0.045 0.000 1.089 214 A CA 0.632 52.658 52.037 -0.019 0.000 0.794 214 A CB 0.457 19.435 19.000 -0.036 0.000 1.029 214 A HN 0.175 nan 8.150 nan 0.000 0.488 215 D N 0.221 120.607 120.400 -0.024 0.000 2.379 215 D HA 0.316 4.956 4.640 -0.000 0.000 0.218 215 D C 0.532 176.830 176.300 -0.003 0.000 1.006 215 D CA 1.364 55.316 54.000 -0.080 0.000 0.893 215 D CB 0.535 41.340 40.800 0.008 0.000 1.019 215 D HN 0.663 nan 8.370 nan 0.000 0.503 216 A N 0.704 123.576 122.820 0.087 0.000 2.475 216 A HA 0.572 4.892 4.320 -0.000 0.000 0.301 216 A C -1.290 176.265 177.584 -0.048 0.000 1.059 216 A CA -0.564 51.549 52.037 0.127 0.000 0.710 216 A CB 2.494 21.678 19.000 0.307 0.000 1.288 216 A HN -0.056 nan 8.150 nan 0.000 0.408 217 V N 0.901 120.785 119.914 -0.051 0.000 2.680 217 V HA 0.947 5.067 4.120 -0.000 0.000 0.309 217 V C 0.179 176.216 176.094 -0.095 0.000 1.052 217 V CA 0.689 62.878 62.300 -0.185 0.000 0.908 217 V CB 1.776 33.556 31.823 -0.071 0.000 1.001 217 V HN 1.857 nan 8.190 nan 0.000 0.431 218 G N 4.399 113.066 108.800 -0.222 0.000 2.645 218 G HA2 0.501 4.461 3.960 -0.000 0.000 0.292 218 G HA3 0.501 4.461 3.960 -0.000 0.000 0.292 218 G C -0.846 174.140 174.900 0.144 0.000 1.415 218 G CA -0.663 44.516 45.100 0.131 0.000 0.785 218 G HN 0.687 nan 8.290 nan 0.000 0.483 219 M N 1.339 121.103 119.600 0.272 0.000 2.685 219 M HA 0.356 4.836 4.480 -0.000 0.000 0.355 219 M C 0.406 176.926 176.300 0.367 0.000 1.197 219 M CA -0.284 55.189 55.300 0.289 0.000 0.947 219 M CB 0.629 33.422 32.600 0.322 0.000 1.346 219 M HN 0.635 nan 8.290 nan 0.000 0.516 220 S N -2.868 113.045 115.700 0.355 0.000 2.815 220 S HA 0.614 5.084 4.470 -0.000 0.000 0.296 220 S C 0.459 175.141 174.600 0.137 0.000 1.224 220 S CA 0.170 58.514 58.200 0.240 0.000 0.938 220 S CB 1.540 64.891 63.200 0.251 0.000 1.285 220 S HN 0.230 nan 8.310 nan 0.000 0.549 221 T N -0.093 114.450 114.554 -0.019 0.000 12.380 221 T HA -0.271 4.079 4.350 -0.000 0.000 0.415 221 T C 1.370 175.995 174.700 -0.124 0.000 1.471 221 T CA 1.647 63.680 62.100 -0.112 0.000 2.420 221 T CB -2.215 66.504 68.868 -0.248 0.000 2.818 221 T HN 1.069 nan 8.240 nan 0.000 0.798 222 V N 3.323 123.170 119.914 -0.111 0.000 2.282 222 V HA -0.173 3.947 4.120 -0.000 0.000 0.249 222 V C 0.107 176.007 176.094 -0.323 0.000 1.057 222 V CA 2.663 64.796 62.300 -0.278 0.000 1.032 222 V CB -1.578 30.020 31.823 -0.374 0.000 0.645 222 V HN 0.522 nan 8.190 nan 0.000 0.447 223 P HA -0.158 nan 4.420 nan 0.000 0.218 223 P C 1.389 178.527 177.300 -0.270 0.000 1.149 223 P CA 1.431 64.248 63.100 -0.472 0.000 0.817 223 P CB 0.086 31.300 31.700 -0.810 0.000 0.785 224 E N -0.309 119.768 120.200 -0.205 0.000 2.106 224 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 224 E C 2.119 178.646 176.600 -0.121 0.000 0.984 224 E CA 0.799 57.112 56.400 -0.145 0.000 0.806 224 E CB -0.601 29.027 29.700 -0.119 0.000 0.750 224 E HN 0.012 nan 8.360 nan 0.000 0.458 225 V N 1.025 120.868 119.914 -0.118 0.000 2.427 225 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 225 V C 2.120 178.163 176.094 -0.084 0.000 1.051 225 V CA 1.372 63.610 62.300 -0.102 0.000 1.048 225 V CB -0.333 31.449 31.823 -0.067 0.000 0.666 225 V HN 0.273 nan 8.190 nan 0.000 0.456 226 I N -0.404 120.118 120.570 -0.080 0.000 2.142 226 I HA -0.198 3.972 4.170 -0.000 0.000 0.240 226 I C 2.367 178.456 176.117 -0.047 0.000 1.078 226 I CA 1.312 62.584 61.300 -0.048 0.000 1.343 226 I CB -0.343 37.609 38.000 -0.080 0.000 1.046 226 I HN 0.129 nan 8.210 nan 0.000 0.405 227 V N 0.938 120.797 119.914 -0.091 0.000 2.407 227 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 227 V C 2.641 178.695 176.094 -0.067 0.000 1.055 227 V CA 1.862 64.106 62.300 -0.093 0.000 1.049 227 V CB -0.935 30.795 31.823 -0.154 0.000 0.662 227 V HN 0.485 nan 8.190 nan 0.000 0.455 228 A N -0.087 122.687 122.820 -0.076 0.000 1.877 228 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 228 A C 2.333 179.894 177.584 -0.037 0.000 1.186 228 A CA 1.393 53.394 52.037 -0.062 0.000 0.620 228 A CB -0.440 18.526 19.000 -0.057 0.000 0.822 228 A HN 0.373 nan 8.150 nan 0.000 0.443 229 R N -0.714 119.766 120.500 -0.034 0.000 2.115 229 R HA -0.109 4.231 4.340 -0.000 0.000 0.230 229 R C 2.068 178.382 176.300 0.025 0.000 1.111 229 R CA 1.415 57.503 56.100 -0.021 0.000 0.976 229 R CB -1.173 29.104 30.300 -0.039 0.000 0.870 229 R HN 0.864 nan 8.270 nan 0.000 0.445 230 H N 0.233 119.271 119.070 -0.053 0.000 2.353 230 H HA -0.115 4.441 4.556 -0.000 0.000 0.300 230 H C 1.362 176.682 175.328 -0.014 0.000 1.090 230 H CA 1.884 57.911 56.048 -0.035 0.000 1.327 230 H CB 0.293 30.022 29.762 -0.055 0.000 1.383 230 H HN 0.324 nan 8.280 nan 0.000 0.508 231 C N -0.636 118.615 119.300 -0.080 0.000 2.673 231 C HA 0.549 5.009 4.460 -0.000 0.000 0.274 231 C C 1.611 176.578 174.990 -0.037 0.000 1.276 231 C CA 0.247 59.219 59.018 -0.077 0.000 1.701 231 C CB -0.558 27.171 27.740 -0.019 0.000 1.836 231 C HN 0.751 nan 8.230 nan 0.000 0.596 232 G N 0.413 109.187 108.800 -0.043 0.000 2.132 232 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.234 232 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.234 232 G C -0.435 174.457 174.900 -0.012 0.000 0.989 232 G CA 0.059 45.144 45.100 -0.025 0.000 0.676 232 G HN 0.480 nan 8.290 nan 0.000 0.522 233 L N 0.752 121.966 121.223 -0.015 0.000 2.349 233 L HA 0.521 4.861 4.340 -0.000 0.000 0.275 233 L C 1.205 178.068 176.870 -0.012 0.000 1.115 233 L CA -0.721 54.114 54.840 -0.008 0.000 0.820 233 L CB 1.101 43.156 42.059 -0.006 0.000 1.135 233 L HN 0.349 nan 8.230 nan 0.000 0.445 234 R N 3.120 123.620 120.500 -0.001 0.000 2.347 234 R HA 0.435 4.775 4.340 -0.000 0.000 0.304 234 R C -1.393 174.920 176.300 0.022 0.000 1.072 234 R CA -0.337 55.769 56.100 0.009 0.000 0.980 234 R CB 0.506 30.816 30.300 0.016 0.000 0.986 234 R HN 0.456 nan 8.270 nan 0.000 0.448 235 V N 6.257 126.181 119.914 0.017 0.000 2.513 235 V HA 0.510 4.630 4.120 -0.000 0.000 0.299 235 V C -0.735 175.461 176.094 0.170 0.000 1.035 235 V CA -0.659 61.660 62.300 0.032 0.000 0.889 235 V CB 1.380 33.141 31.823 -0.104 0.000 0.988 235 V HN 0.704 nan 8.190 nan 0.000 0.440 236 F N 2.770 122.751 119.950 0.052 0.000 2.581 236 F HA 0.902 5.429 4.527 -0.000 0.000 0.311 236 F C 0.017 175.874 175.800 0.095 0.000 1.113 236 F CA -0.150 57.921 58.000 0.118 0.000 0.935 236 F CB 2.129 41.172 39.000 0.071 0.000 1.232 236 F HN 0.711 nan 8.300 nan 0.000 0.445 237 G N 3.551 111.842 108.800 -0.849 0.000 2.660 237 G HA2 0.671 4.631 3.960 -0.000 0.000 0.290 237 G HA3 0.671 4.631 3.960 -0.000 0.000 0.290 237 G C -2.228 172.261 174.900 -0.685 0.000 1.432 237 G CA -0.603 44.049 45.100 -0.748 0.000 0.807 237 G HN 1.020 nan 8.290 nan 0.000 0.485 238 F N -1.441 118.239 119.950 -0.451 0.000 2.693 238 F HA 0.838 5.365 4.527 -0.000 0.000 0.309 238 F C -0.548 175.131 175.800 -0.202 0.000 1.129 238 F CA -1.417 56.396 58.000 -0.313 0.000 0.948 238 F CB 1.381 40.253 39.000 -0.213 0.000 1.315 238 F HN 0.441 nan 8.300 nan 0.000 0.447 239 S N 1.932 117.681 115.700 0.083 0.000 2.501 239 S HA 0.662 5.132 4.470 -0.000 0.000 0.301 239 S C -1.254 173.426 174.600 0.135 0.000 1.096 239 S CA -0.610 57.627 58.200 0.061 0.000 1.063 239 S CB 1.721 64.964 63.200 0.073 0.000 1.042 239 S HN 0.787 nan 8.310 nan 0.000 0.494 240 L N 4.347 125.655 121.223 0.141 0.000 2.260 240 L HA 0.455 4.795 4.340 -0.000 0.000 0.289 240 L C -0.744 176.180 176.870 0.091 0.000 1.057 240 L CA -0.326 54.585 54.840 0.117 0.000 0.811 240 L CB 0.140 42.284 42.059 0.140 0.000 1.184 240 L HN 0.500 nan 8.230 nan 0.000 0.429 241 I N 5.671 126.268 120.570 0.046 0.000 2.460 241 I HA 0.030 4.200 4.170 -0.000 0.000 0.297 241 I C 1.487 177.646 176.117 0.069 0.000 1.139 241 I CA 0.336 61.680 61.300 0.074 0.000 1.340 241 I CB -0.191 37.840 38.000 0.052 0.000 1.444 241 I HN 0.792 nan 8.210 nan 0.000 0.557 242 T N 2.154 116.758 114.554 0.083 0.000 3.081 242 T HA 0.064 4.414 4.350 -0.000 0.000 0.255 242 T C 0.630 175.352 174.700 0.036 0.000 1.113 242 T CA -0.033 62.105 62.100 0.063 0.000 1.082 242 T CB -0.035 68.881 68.868 0.079 0.000 0.939 242 T HN 0.686 nan 8.240 nan 0.000 0.506 243 N N -0.346 118.377 118.700 0.038 0.000 3.265 243 N HA 0.180 4.920 4.740 -0.000 0.000 0.235 243 N C -2.207 173.316 175.510 0.021 0.000 1.343 243 N CA -0.862 52.191 53.050 0.005 0.000 0.904 243 N CB 1.401 39.857 38.487 -0.053 0.000 1.492 243 N HN 0.070 nan 8.380 nan 0.000 0.504 244 K N 0.861 121.264 120.400 0.005 0.000 2.185 244 K HA 0.400 4.720 4.320 -0.000 0.000 0.269 244 K C 0.194 176.781 176.600 -0.023 0.000 0.987 244 K CA -0.911 55.383 56.287 0.012 0.000 0.865 244 K CB 2.075 34.585 32.500 0.017 0.000 1.090 244 K HN 0.480 nan 8.250 nan 0.000 0.450 245 V N 1.407 121.309 119.914 -0.020 0.000 2.637 245 V HA 0.191 4.311 4.120 -0.000 0.000 0.296 245 V C 0.402 176.475 176.094 -0.035 0.000 1.046 245 V CA -0.688 61.590 62.300 -0.037 0.000 1.066 245 V CB 0.215 32.026 31.823 -0.020 0.000 0.968 245 V HN 0.527 nan 8.190 nan 0.000 0.483 246 I N 5.809 126.354 120.570 -0.042 0.000 2.581 246 I HA 0.144 4.314 4.170 -0.000 0.000 0.285 246 I C 0.737 176.842 176.117 -0.021 0.000 1.129 246 I CA 0.692 61.974 61.300 -0.032 0.000 1.397 246 I CB 0.470 38.450 38.000 -0.034 0.000 1.399 246 I HN 0.818 nan 8.210 nan 0.000 0.537 247 M N 5.259 124.848 119.600 -0.019 0.000 2.502 247 M HA 0.144 4.624 4.480 -0.000 0.000 0.351 247 M C -0.488 175.805 176.300 -0.013 0.000 1.118 247 M CA -0.059 55.232 55.300 -0.016 0.000 0.952 247 M CB 0.365 32.953 32.600 -0.020 0.000 1.424 247 M HN 0.539 nan 8.290 nan 0.000 0.529 248 D N -1.418 118.975 120.400 -0.011 0.000 2.857 248 D HA 0.216 4.856 4.640 -0.000 0.000 0.227 248 D C -0.020 176.275 176.300 -0.007 0.000 1.192 248 D CA -0.328 53.667 54.000 -0.009 0.000 0.857 248 D CB 1.418 42.212 40.800 -0.009 0.000 1.645 248 D HN -0.195 nan 8.370 nan 0.000 0.482 249 T N 0.561 115.112 114.554 -0.005 0.000 2.977 249 T HA -0.128 4.222 4.350 -0.000 0.000 0.271 249 T C 0.635 175.332 174.700 -0.005 0.000 1.105 249 T CA 1.137 63.235 62.100 -0.004 0.000 1.116 249 T CB -0.104 68.762 68.868 -0.002 0.000 0.878 249 T HN 0.376 nan 8.240 nan 0.000 0.509 250 E N 2.189 122.386 120.200 -0.005 0.000 2.452 250 E HA 0.206 4.556 4.350 -0.000 0.000 0.293 250 E C -0.248 176.348 176.600 -0.008 0.000 1.535 250 E CA -0.179 56.218 56.400 -0.006 0.000 1.816 250 E CB -0.483 29.214 29.700 -0.005 0.000 1.494 250 E HN 0.200 nan 8.360 nan 0.000 0.464 251 S N 1.897 117.592 115.700 -0.008 0.000 2.737 251 S HA -0.092 4.378 4.470 -0.000 0.000 0.315 251 S C 1.062 175.654 174.600 -0.012 0.000 1.236 251 S CA -0.108 58.084 58.200 -0.012 0.000 1.093 251 S CB 0.454 63.647 63.200 -0.011 0.000 0.832 251 S HN 0.332 nan 8.310 nan 0.000 0.507 252 Q N 2.046 121.837 119.800 -0.015 0.000 2.364 252 Q HA 0.197 4.537 4.340 -0.000 0.000 0.207 252 Q C 1.357 177.347 176.000 -0.016 0.000 0.970 252 Q CA 1.076 56.871 55.803 -0.014 0.000 0.888 252 Q CB -0.003 28.727 28.738 -0.014 0.000 0.951 252 Q HN 0.910 nan 8.270 nan 0.000 0.469 253 G N -0.909 107.878 108.800 -0.021 0.000 2.498 253 G HA2 0.387 4.347 3.960 -0.000 0.000 0.181 253 G HA3 0.387 4.347 3.960 -0.000 0.000 0.181 253 G C -1.640 173.241 174.900 -0.032 0.000 1.169 253 G CA -0.495 44.591 45.100 -0.024 0.000 0.992 253 G HN 0.010 nan 8.290 nan 0.000 0.490 254 K N -0.551 119.822 120.400 -0.046 0.000 2.557 254 K HA 0.713 5.033 4.320 -0.000 0.000 0.261 254 K C -0.376 176.149 176.600 -0.125 0.000 0.932 254 K CA -0.037 56.210 56.287 -0.066 0.000 0.829 254 K CB 1.481 33.964 32.500 -0.029 0.000 1.358 254 K HN 1.789 nan 8.250 nan 0.000 0.430 255 A N 2.872 125.550 122.820 -0.237 0.000 2.584 255 A HA 0.154 4.474 4.320 -0.000 0.000 0.239 255 A C -0.161 177.153 177.584 -0.450 0.000 1.043 255 A CA 0.556 52.306 52.037 -0.479 0.000 0.756 255 A CB -0.904 17.561 19.000 -0.892 0.000 0.963 255 A HN 0.905 nan 8.150 nan 0.000 0.511 256 N N -0.213 118.313 118.700 -0.290 0.000 2.284 256 N HA 0.385 5.125 4.740 -0.000 0.000 0.289 256 N C 0.024 175.607 175.510 0.122 0.000 1.179 256 N CA -0.739 52.310 53.050 -0.001 0.000 0.774 256 N CB 0.786 39.287 38.487 0.024 0.000 1.548 256 N HN 0.489 nan 8.380 nan 0.000 0.473 257 H N -0.077 119.102 119.070 0.182 0.000 2.421 257 H HA -0.098 4.458 4.556 -0.000 0.000 0.298 257 H C 1.379 176.752 175.328 0.076 0.000 1.087 257 H CA 2.314 58.463 56.048 0.169 0.000 1.330 257 H CB 0.292 30.135 29.762 0.135 0.000 1.388 257 H HN 0.858 nan 8.280 nan 0.000 0.526 258 E N -0.074 120.135 120.200 0.014 0.000 2.106 258 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 258 E C 2.154 178.712 176.600 -0.069 0.000 0.984 258 E CA 1.297 57.658 56.400 -0.066 0.000 0.806 258 E CB -0.298 29.393 29.700 -0.016 0.000 0.750 258 E HN 0.695 nan 8.360 nan 0.000 0.458 259 E N 1.285 121.461 120.200 -0.039 0.000 2.038 259 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 259 E C 2.386 178.963 176.600 -0.038 0.000 1.000 259 E CA 2.206 58.582 56.400 -0.040 0.000 0.803 259 E CB -0.094 29.574 29.700 -0.052 0.000 0.750 259 E HN 0.330 nan 8.360 nan 0.000 0.448 260 V N -0.441 119.456 119.914 -0.030 0.000 2.490 260 V HA -0.200 3.920 4.120 -0.000 0.000 0.250 260 V C 2.300 178.368 176.094 -0.043 0.000 1.061 260 V CA 1.471 63.772 62.300 0.000 0.000 1.064 260 V CB -0.629 31.254 31.823 0.100 0.000 0.670 260 V HN 0.255 nan 8.190 nan 0.000 0.461 261 L N -0.414 120.724 121.223 -0.142 0.000 2.056 261 L HA -0.061 4.279 4.340 -0.000 0.000 0.207 261 L C 3.087 179.917 176.870 -0.067 0.000 1.078 261 L CA 1.791 56.544 54.840 -0.145 0.000 0.749 261 L CB -0.698 41.218 42.059 -0.238 0.000 0.901 261 L HN 0.319 nan 8.230 nan 0.000 0.433 262 E N 0.294 120.461 120.200 -0.055 0.000 2.058 262 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 262 E C 2.258 178.853 176.600 -0.008 0.000 0.997 262 E CA 1.472 57.855 56.400 -0.028 0.000 0.801 262 E CB -0.131 29.554 29.700 -0.025 0.000 0.746 262 E HN 0.460 nan 8.360 nan 0.000 0.450 263 A N 0.906 123.724 122.820 -0.002 0.000 1.877 263 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 263 A C 2.510 180.113 177.584 0.031 0.000 1.186 263 A CA 2.070 54.117 52.037 0.017 0.000 0.620 263 A CB -1.159 17.856 19.000 0.024 0.000 0.822 263 A HN 0.356 nan 8.150 nan 0.000 0.443 264 G N -0.631 108.190 108.800 0.034 0.000 2.450 264 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.220 264 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.220 264 G C 1.658 176.587 174.900 0.048 0.000 1.130 264 G CA 1.293 46.426 45.100 0.055 0.000 0.760 264 G HN 0.580 nan 8.290 nan 0.000 0.557 265 K N 0.533 120.948 120.400 0.025 0.000 2.031 265 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 265 K C 2.794 179.409 176.600 0.025 0.000 1.049 265 K CA 1.460 57.760 56.287 0.021 0.000 0.939 265 K CB -0.215 32.288 32.500 0.004 0.000 0.717 265 K HN 0.565 nan 8.250 nan 0.000 0.438 266 Q N -0.706 119.106 119.800 0.021 0.000 2.224 266 Q HA -0.063 4.277 4.340 -0.000 0.000 0.203 266 Q C 1.382 177.399 176.000 0.028 0.000 0.970 266 Q CA 1.429 57.244 55.803 0.020 0.000 0.865 266 Q CB -0.039 28.707 28.738 0.014 0.000 0.922 266 Q HN 0.228 nan 8.270 nan 0.000 0.445 267 A N 0.369 123.214 122.820 0.041 0.000 2.348 267 A HA 0.542 4.862 4.320 -0.000 0.000 0.224 267 A C 2.152 179.778 177.584 0.071 0.000 1.227 267 A CA 0.472 52.541 52.037 0.053 0.000 0.885 267 A CB -0.197 18.841 19.000 0.063 0.000 0.933 267 A HN 0.449 nan 8.150 nan 0.000 0.506 268 A N 1.441 124.302 122.820 0.069 0.000 1.881 268 A HA -0.357 3.963 4.320 -0.000 0.000 0.219 268 A C 2.189 179.820 177.584 0.079 0.000 1.215 268 A CA 2.210 54.295 52.037 0.080 0.000 0.648 268 A CB -0.898 18.141 19.000 0.064 0.000 0.832 268 A HN 0.767 nan 8.150 nan 0.000 0.455 269 Q N -0.763 119.070 119.800 0.056 0.000 2.096 269 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 269 Q C 2.091 178.123 176.000 0.053 0.000 0.982 269 Q CA 1.838 57.669 55.803 0.046 0.000 0.850 269 Q CB -0.414 28.338 28.738 0.024 0.000 0.901 269 Q HN 0.713 nan 8.270 nan 0.000 0.422 270 K N 0.272 120.702 120.400 0.049 0.000 2.097 270 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 270 K C 1.966 178.637 176.600 0.120 0.000 1.050 270 K CA 0.749 57.060 56.287 0.041 0.000 0.938 270 K CB 0.083 32.591 32.500 0.015 0.000 0.718 270 K HN 0.134 nan 8.250 nan 0.000 0.442 271 L N 1.634 122.952 121.223 0.158 0.000 2.056 271 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 271 L C 2.031 179.063 176.870 0.270 0.000 1.078 271 L CA 1.655 56.648 54.840 0.256 0.000 0.749 271 L CB -0.420 41.802 42.059 0.271 0.000 0.901 271 L HN 0.202 nan 8.230 nan 0.000 0.433 272 E N -0.563 119.746 120.200 0.181 0.000 2.051 272 E HA -0.288 4.062 4.350 -0.000 0.000 0.192 272 E C 2.125 178.802 176.600 0.129 0.000 0.991 272 E CA 1.438 57.923 56.400 0.141 0.000 0.799 272 E CB -0.199 29.558 29.700 0.096 0.000 0.748 272 E HN 0.660 nan 8.360 nan 0.000 0.449 273 Q N 0.145 120.016 119.800 0.119 0.000 2.167 273 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 273 Q C 2.037 178.132 176.000 0.159 0.000 0.970 273 Q CA 1.094 56.956 55.803 0.099 0.000 0.855 273 Q CB -0.372 28.401 28.738 0.058 0.000 0.911 273 Q HN 0.220 nan 8.270 nan 0.000 0.438 274 F N 2.122 122.089 119.950 0.029 0.000 2.084 274 F HA -0.120 4.407 4.527 -0.000 0.000 0.296 274 F C 2.040 177.877 175.800 0.061 0.000 1.111 274 F CA 0.955 58.978 58.000 0.039 0.000 1.224 274 F CB -0.459 38.570 39.000 0.048 0.000 0.991 274 F HN -0.108 nan 8.300 nan 0.000 0.471 275 V N -0.458 119.479 119.914 0.037 0.000 2.490 275 V HA -0.265 3.855 4.120 -0.000 0.000 0.250 275 V C 2.479 178.546 176.094 -0.044 0.000 1.061 275 V CA 1.947 64.234 62.300 -0.021 0.000 1.064 275 V CB -1.010 30.912 31.823 0.165 0.000 0.670 275 V HN 0.338 nan 8.190 nan 0.000 0.461 276 S N 0.144 115.848 115.700 0.005 0.000 2.368 276 S HA -0.089 4.381 4.470 -0.000 0.000 0.225 276 S C 1.901 176.481 174.600 -0.034 0.000 1.030 276 S CA 1.420 59.617 58.200 -0.005 0.000 0.999 276 S CB -0.317 62.895 63.200 0.019 0.000 0.844 276 S HN 0.479 nan 8.310 nan 0.000 0.459 277 L N 0.964 122.166 121.223 -0.035 0.000 2.093 277 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 277 L C 2.187 178.995 176.870 -0.105 0.000 1.085 277 L CA 0.873 55.687 54.840 -0.044 0.000 0.755 277 L CB -0.540 41.522 42.059 0.006 0.000 0.904 277 L HN 0.276 nan 8.230 nan 0.000 0.435 278 L N -1.101 120.001 121.223 -0.203 0.000 2.131 278 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 278 L C 2.721 179.478 176.870 -0.188 0.000 1.092 278 L CA 0.764 55.440 54.840 -0.274 0.000 0.759 278 L CB -0.341 41.446 42.059 -0.454 0.000 0.903 278 L HN 0.327 nan 8.230 nan 0.000 0.435 279 M N -0.533 118.990 119.600 -0.128 0.000 2.149 279 M HA -0.202 4.278 4.480 -0.000 0.000 0.261 279 M C 2.461 178.715 176.300 -0.077 0.000 1.064 279 M CA 1.939 57.185 55.300 -0.090 0.000 1.102 279 M CB -1.243 31.323 32.600 -0.057 0.000 1.369 279 M HN 0.300 nan 8.290 nan 0.000 0.408 280 A N -1.112 121.667 122.820 -0.068 0.000 2.172 280 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 280 A C 2.061 179.611 177.584 -0.057 0.000 1.154 280 A CA 1.519 53.525 52.037 -0.051 0.000 0.701 280 A CB -0.400 18.576 19.000 -0.039 0.000 0.789 280 A HN 0.502 nan 8.150 nan 0.000 0.465 281 S N -0.875 114.775 115.700 -0.083 0.000 2.603 281 S HA 0.349 4.819 4.470 -0.000 0.000 0.232 281 S C 0.571 175.115 174.600 -0.094 0.000 1.016 281 S CA -0.495 57.656 58.200 -0.082 0.000 0.976 281 S CB -0.037 63.108 63.200 -0.091 0.000 0.921 281 S HN 0.467 nan 8.310 nan 0.000 0.516 282 I N 0.000 120.510 120.570 -0.100 0.000 2.984 282 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 282 I CA 0.000 61.243 61.300 -0.094 0.000 1.566 282 I CB 0.000 37.944 38.000 -0.093 0.000 1.214 282 I HN 0.000 nan 8.210 nan 0.000 0.494